dm 2.1

 
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 ### CCP4 6.0: dm                 version 6.0       :         ##
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 User: pjx  Run date:  5/ 2/2006 Run time: 17:39:30 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.


dm reference:
K. Cowtan (1994), dm: An automated procedure for phase improvement by density modification. Joint CCP4 and ESF-EACBM Newsletter on Protein Crystallography, 31, p34-38.

Contents

Command Input

 Data line--- SOLCONT  0.48
 Data line--- MODE     solv hist mult
 Data line--- NCYCLE   AUTO
 Data line--- SCHEME   ALL
 Data line--- COMBINE  OMIT SETS 10
 Data line--- LABIN    FP=FTOXD3 SIGFP=SIGFTOXD3 PHIO=PHI_mir FOMO=W_mir
 Data line--- LABOUT   PHIDM=PHI1 FOMDM=W1

Comments

Density modifications selected:

Number of cycles

You have chosen NCYCLE AUTO. This is a cautious mode which runs few cycles of density modification and terminates at the first indication of phase bias and FOM overestimation. This is a good choice when you have weak data and no averaging. However you must use SCHEME ALL (selected by default).

Perturbation Gamma Correction

The perturbation gamma-correction is strongly recommended for all calculations. It gives better results than reflection-omit in a fraction of the time.

Recommended Mode Warning

You are using dm in a non-recommended mode. If you discuss any results obtained from dm using these options, you should state that dm was used in a non-recommended mode

OK, continuing


MTZ Input

OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: /tmp/pjx/toxd_phase_mir.mtz * Title: Dendrotoxin from green mamba (1dtx) - Tadeusz Skarzynski 1992. * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 4 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 TOXD NATIVE NATIVE 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 2 TOXD DERIV_AU DERIV_AU 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 3 TOXD DERIV_MM DERIV_MM 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 4 TOXD DERIV_I DERIV_I 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 20 * Number of Reflections = 2045 * Missing value set to NaN in input mtz file * Column Labels : H K L FTOXD3 SIGFTOXD3 PHI_mir W_mir HLA HLB HLC HLD FreeR_flag FAU20 SIGFAU20 ANAU20 SIGANAU20 FMM11 SIGFMM11 FI100 SIGFI100 * Column Types : H H H F Q P W A A A A I F Q D Q F Q F Q * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 * Resolution Range : 0.00074 0.13717 ( 36.786 - 2.700 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 21 21 21' (number 19) --- CIF Dictionary loaded --- Logical name: "MMCIFDIC", full name "/home/pjx/CCP4_REMOTE/ccp4/lib/cif_mmdic.lib" Information from DICTIONARY category: Title: mmcif_std.dic Version: 2.0.09 Datablock id: mmcif_std.dic --- Opening CIF --- Logical name: "DEPOSITFILE", full name "/home/pjx/DepositFiles/TOXD/NATIVE.dm" --- CIF opened for output --- The file has been initialised with no data blocks. New data block "data_TOXD[NATIVE]" created for logical unit "DEPOSITFILE" Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /home/pjx/CCP4_REMOTE/ccp4/lib/data/syminfo.lib Unit cell volume: 66089.8 Orthogonalisation matrices: 73.582 0.000 0.000 0.014 0.000 0.000 0.000 38.733 0.000 0.000 0.026 0.000 0.000 0.000 23.189 0.000 0.000 0.043 Real space metric tensor: 5414.3 1500.2 537.7 0.0 0.0 0.0 Reciprocal space metric tensor: 0.000185 0.000667 0.001860 0.000000 0.000000 0.000000 Grid dimensions 60 30 18 must contain the following prime factors for agreement with symmetry restrictions- 2 2 2 Grid dimensions 90 48 30 must contain the following prime factors for agreement with symmetry restrictions- 2 2 2

Data Checking

Number of reflections on file: 2045 Number outside resolution limit: 0 Number of systematic absences: 0 Number outside asymmetric unit: 0 Number of reflections used: 2045 Number of unobserved reflections: 21 Number of centric reflections: 563 Number of centric phases more than 4 degrees out: 0 Program data read: Column: MIN MAX MEAN X MEAN X^2 H 0.000 27.000 10.130 149.066 K 0.000 14.000 5.223 40.538 L 0.000 8.000 3.024 14.093 S 0.001 0.137 0.081 0.008 EPS -2.000 1.000 0.438 1.035 FO -0.010 20154.000 3445.197 *********** PHIO -1.571 6.283 2.963 12.290 FOMO 0.000 1.000 0.322 0.179 HL-A -54.000 54.000 0.000 4.886 HL-B -6.833 54.000 0.051 2.035 HL-C 0.000 0.000 0.000 0.000 HL-D 0.000 0.000 0.000 0.000

Data Scaling

Input data analysis: Estimated intensity scale factor = 0.002 Estimated temperature factor = 13.227 For inline graphs use a Java browser FORMATTED OLD file opened on unit 8 Logical name: HISTLIB, Filename: /home/pjx/CCP4_REMOTE/ccp4/lib/data/hist.lib HISTLIB opened: Number of histograms = 18 Number of entries per histogram = 100 RESL 10.0 8.0 7.0 6.0 5.0 4.5 4.0 3.6 3.3 3.0 2.8 2.6 2.4 2.2 2.0 1.8 1.6 1.5

Initial Solvent Mask

Auto Wang-radius 9.7 The masked region occupies 52.0 % of the cell. Maps are x-y sections with the x-axis horizontal and the origin top left. Section 0 of 18 **********************************++++++++++++++++++++++++++**** ************************************* ** ************************************** * +************************************** + +*************************************** + +*************** ******** ********** + +************ ********** + +********** ************ + ********** *************** ******** + ******* ******************************* ****** ******************************** ****** ********************************* ***** ********************************** ** ************************************ * ************************************* + ************* ************************** + *********** ***************+ + ********** *************+ + ********** ************+ + *********** ************ + ************ *********** * ************* ********* *** *************** ******** ***** ************************** ******** ******************************** ****** *********************************++++++++++++++++++++++++++***** USER EXTENSION SCHEME SELECTED Extension is in steps of resolution only. Approximate number of starting reflections 2045 of 2045 For inline graphs use a Java browser Weights for including reflections by magnitude: 0.00 by FOM: 0.00 by resolution: 1.00

Cycle 1

Next cycle Contents

  Effective resolution:  2.700 A
  Number of reflections included:    2045
  Number of reflections excluded:       0

 REAL/FREE protein sphere at    8.585   1.291  12.883 remoteness    8.619

 REAL/FREE solvent sphere at   56.413   1.291  16.748 remoteness  -10.601

 REAL/FREE-R MASKS:
   1.00 of free solvent sphere lies in solvent
   1.00 of free protein sphere lies in protein


*************************************************
* Solvent Resid :  0.139 FreeSol Resid :  0.110 *
* Protein Resid :  0.363 FreePrt Resid :  0.370 *
* Combine Resid :  0.255 FreeCmb Resid :  0.245 *
*************************************************


Cross validation step 1 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 202 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 202 of 2045 % of cell Min Rho Max Rho Mean Rho Std.Dev. Protein: 52.0 -0.431 1.050 0.380 0.168 Solvent: 48.0 -0.108 0.921 0.374 0.131 Density Number of counts: Number of counts: Range: (Protein) (Solvent) -0.875 0 0 -0.625 0 0 -0.375 4 0 -0.125 200 28 0.125 3640 2696 0.375 8976 10232 0.625 3768 2564 0.875 252 32 1.125 8 0 1.375 0 0 1.625 0 0 1.875 0 0 2.125 0 0 2.375 0 0 HISTOGRAM MAPPING: Fcalc histograms chosen: resolution = 4.00 3.60 A weights = 0.52 0.48 Fcalc mean,std 0.469 0.347 Adjusted mean,std 0.468 0.347 RHO Counts Counts (Desired) (Transformed) -0.975 0.000000 0.000000 -0.571 0.000000 0.000000 -0.167 0.005936 0.005698 0.237 0.065866 0.066714 0.641 0.036343 0.035138 1.045 0.017550 0.018519 1.449 0.001893 0.001662 1.854 0.000069 0.000000 2.258 0.000000 0.000000 2.662 0.000000 0.000000 3.066 0.000000 0.000000 3.470 0.000000 0.000000 3.874 0.000000 0.000000 HISTOGRAM MAPPING: Fcalc histograms chosen: resolution = 2.80 2.60 A weights = 0.50 0.50 Fcalc mean,std 0.456 0.533 Adjusted mean,std 0.456 0.532 RHO Counts Counts (Desired) (Transformed) -0.975 0.000003 0.000000 -0.571 0.000983 0.001425 -0.167 0.023028 0.023979 0.237 0.053446 0.053181 0.641 0.022654 0.025641 1.045 0.014480 0.016144 1.449 0.009267 0.009022 1.854 0.002893 0.002849 2.258 0.000496 0.000475 2.662 0.000123 0.000237 3.066 0.000047 0.000000 3.470 0.000003 0.000000 3.874 0.000000 0.000000 % of cell Min Rho Max Rho Mean Rho Std.Dev. Protein: 52.0 -0.704 2.971 0.456 0.532 Solvent: 48.0 0.320 0.320 0.320 0.004 Density Number of counts: Number of counts: Range: (Protein) (Solvent) -0.875 0 0 -0.625 60 0 -0.375 572 0 -0.125 2328 0 0.125 4332 0 0.375 3368 15552 0.625 1912 0 0.875 1436 0 1.125 1128 0 1.375 844 0 1.625 520 0 1.875 220 0 2.125 88 0 2.375 24 0

Cross validation step 2 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 209 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 209 of 2045

Cross validation step 3 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 216 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 216 of 2045

Cross validation step 4 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 203 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 203 of 2045

Cross validation step 5 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 213 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 213 of 2045

Cross validation step 6 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 205 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 205 of 2045

Cross validation step 7 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 207 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 207 of 2045

Cross validation step 8 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 213 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 213 of 2045

Cross validation step 9 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 186 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 186 of 2045

Cross validation step 10 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 191 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 191 of 2045

Cross validation step 11 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 ************************* FREE-R FACTOR: 0.659033 ************************* Sigma-a refinement: 11 cycles. Phase combination statistics: Number of reflections included in phase recombination = 2024 RMIN - RMAX S^2 NREFLS SIGMAA MEAN FOM MEAN FOM MEAN FOM MEAN DPHI MEAN DPHI MEAN DPHI (obs.) (calc) (comb) |obs-cal| |obs-com| |cal-com| 100.00 4.42 0.051 503. 0.0001 0.387 0.000 0.387 81.7 0.2 81.5 4.42 3.45 0.084 504. 0.2577 0.321 0.168 0.378 80.6 27.2 53.4 3.45 2.98 0.112 501. 0.1997 0.286 0.154 0.334 91.0 32.3 58.7 2.98 2.70 0.137 516. 0.0002 0.308 0.000 0.308 84.7 0.6 84.5

Cycle 2

Next cycle Contents

  Effective resolution:  2.700 A
  Number of reflections included:    2045
  Number of reflections excluded:       0

 Auto Wang-radius    9.4

            The masked region occupies  52.0 % of the cell.
            Maps are x-y sections with the x-axis horizontal
            and the origin top left.

 Section   0 of  18

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 REAL/FREE-R MASKS:
   1.00 of free solvent sphere lies in solvent
   1.00 of free protein sphere lies in protein


*************************************************
* Solvent Resid :  0.136 FreeSol Resid :  0.119 *
* Protein Resid :  0.323 FreePrt Resid :  0.322 *
* Combine Resid :  0.233 FreeCmb Resid :  0.225 *
*************************************************


Cross validation step 1 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 202 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 202 of 2045 % of cell Min Rho Max Rho Mean Rho Std.Dev. Protein: 52.0 -0.397 1.176 0.380 0.206 Solvent: 48.0 -0.219 0.905 0.374 0.132 Density Number of counts: Number of counts: Range: (Protein) (Solvent) -0.875 0 0 -0.625 0 0 -0.375 8 0 -0.125 464 32 0.125 4076 2592 0.375 7816 10360 0.625 3780 2504 0.875 668 64 1.125 36 0 1.375 0 0 1.625 0 0 1.875 0 0 2.125 0 0 2.375 0 0 HISTOGRAM MAPPING: Fcalc histograms chosen: resolution = 4.00 3.60 A weights = 0.52 0.48 Fcalc mean,std 0.469 0.347 Adjusted mean,std 0.468 0.347 RHO Counts Counts (Desired) (Transformed) -0.975 0.000000 0.000000 -0.571 0.000000 0.000000 -0.167 0.005936 0.006410 0.237 0.065866 0.066239 0.641 0.036343 0.036325 1.045 0.017550 0.018044 1.449 0.001893 0.001899 1.854 0.000069 0.000000 2.258 0.000000 0.000000 2.662 0.000000 0.000000 3.066 0.000000 0.000000 3.470 0.000000 0.000000 3.874 0.000000 0.000000 HISTOGRAM MAPPING: Fcalc histograms chosen: resolution = 2.80 2.60 A weights = 0.50 0.50 Fcalc mean,std 0.456 0.533 Adjusted mean,std 0.455 0.532 RHO Counts Counts (Desired) (Transformed) -0.975 0.000003 0.000000 -0.571 0.000983 0.001187 -0.167 0.023028 0.022436 0.237 0.053446 0.054131 0.641 0.022654 0.023267 1.045 0.014480 0.015195 1.449 0.009267 0.009734 1.854 0.002893 0.003086 2.258 0.000496 0.000237 2.662 0.000123 0.000000 3.066 0.000047 0.000000 3.470 0.000003 0.000000 3.874 0.000000 0.000000 % of cell Min Rho Max Rho Mean Rho Std.Dev. Protein: 52.0 -0.608 2.971 0.455 0.532 Solvent: 48.0 0.320 0.320 0.320 0.004 Density Number of counts: Number of counts: Range: (Protein) (Solvent) -0.875 0 0 -0.625 64 0 -0.375 560 0 -0.125 2364 0 0.125 4312 0 0.375 3340 15552 0.625 1964 0 0.875 1404 0 1.125 1136 0 1.375 844 0 1.625 492 0 1.875 248 0 2.125 80 0 2.375 24 0

Cross validation step 2 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 209 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 209 of 2045

Cross validation step 3 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 216 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 216 of 2045

Cross validation step 4 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 203 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 203 of 2045

Cross validation step 5 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 213 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 213 of 2045

Cross validation step 6 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 205 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 205 of 2045

Cross validation step 7 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 207 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 207 of 2045

Cross validation step 8 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 213 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 213 of 2045

Cross validation step 9 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 186 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 186 of 2045

Cross validation step 10 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 191 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 191 of 2045

Cross validation step 11 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 ************************* FREE-R FACTOR: 0.639124 ************************* Sigma-a refinement: 11 cycles. Phase combination statistics: Number of reflections included in phase recombination = 2024 RMIN - RMAX S^2 NREFLS SIGMAA MEAN FOM MEAN FOM MEAN FOM MEAN DPHI MEAN DPHI MEAN DPHI (obs.) (calc) (comb) |obs-cal| |obs-com| |cal-com| 100.00 4.42 0.051 503. 0.1162 0.387 0.082 0.410 74.0 14.5 59.5 4.42 3.45 0.084 504. 0.3938 0.321 0.262 0.435 76.3 32.3 44.1 3.45 2.98 0.112 501. 0.2906 0.286 0.221 0.380 87.6 38.8 48.8 2.98 2.70 0.137 516. 0.0000 0.308 0.000 0.308 84.6 0.6 84.4

Cycle 3

Next cycle Contents

  Effective resolution:  2.700 A
  Number of reflections included:    2045
  Number of reflections excluded:       0

 Auto Wang-radius    9.0

            The masked region occupies  52.0 % of the cell.
            Maps are x-y sections with the x-axis horizontal
            and the origin top left.

 Section   0 of  18

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 REAL/FREE-R MASKS:
   1.00 of free solvent sphere lies in solvent
   1.00 of free protein sphere lies in protein


*************************************************
* Solvent Resid :  0.134 FreeSol Resid :  0.118 *
* Protein Resid :  0.284 FreePrt Resid :  0.275 *
* Combine Resid :  0.212 FreeCmb Resid :  0.200 *
*************************************************


Cross validation step 1 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 202 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 202 of 2045 % of cell Min Rho Max Rho Mean Rho Std.Dev. Protein: 52.0 -0.456 1.370 0.380 0.242 Solvent: 48.0 -0.074 0.861 0.374 0.133 Density Number of counts: Number of counts: Range: (Protein) (Solvent) -0.875 0 0 -0.625 0 0 -0.375 28 0 -0.125 728 40 0.125 4476 2664 0.375 6744 10300 0.625 3584 2524 0.875 1112 28 1.125 156 0 1.375 16 0 1.625 0 0 1.875 0 0 2.125 0 0 2.375 0 0 HISTOGRAM MAPPING: Fcalc histograms chosen: resolution = 4.00 3.60 A weights = 0.52 0.48 Fcalc mean,std 0.469 0.347 Adjusted mean,std 0.468 0.347 RHO Counts Counts (Desired) (Transformed) -0.975 0.000000 0.000000 -0.571 0.000000 0.000000 -0.167 0.005936 0.005462 0.237 0.065866 0.065305 0.641 0.036343 0.035384 1.045 0.017550 0.016861 1.449 0.001893 0.001900 1.854 0.000069 0.000000 2.258 0.000000 0.000000 2.662 0.000000 0.000000 3.066 0.000000 0.000000 3.470 0.000000 0.000000 3.874 0.000000 0.000000 HISTOGRAM MAPPING: Fcalc histograms chosen: resolution = 2.80 2.60 A weights = 0.50 0.50 Fcalc mean,std 0.456 0.533 Adjusted mean,std 0.455 0.532 RHO Counts Counts (Desired) (Transformed) -0.975 0.000003 0.000000 -0.571 0.000983 0.001425 -0.167 0.023028 0.022085 0.237 0.053446 0.055094 0.641 0.022654 0.021848 1.045 0.014480 0.014723 1.449 0.009267 0.008787 1.854 0.002893 0.002850 2.258 0.000496 0.000237 2.662 0.000123 0.000356 3.066 0.000047 0.000000 3.470 0.000003 0.000000 3.874 0.000000 0.000000 % of cell Min Rho Max Rho Mean Rho Std.Dev. Protein: 52.0 -0.668 2.971 0.455 0.532 Solvent: 48.0 0.320 0.320 0.320 0.004 Density Number of counts: Number of counts: Range: (Protein) (Solvent) -0.875 0 0 -0.625 68 0 -0.375 556 0 -0.125 2372 0 0.125 4332 0 0.375 3308 15556 0.625 1944 0 0.875 1444 0 1.125 1096 0 1.375 852 0 1.625 504 0 1.875 244 0 2.125 84 0 2.375 24 0

Cross validation step 2 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 209 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 209 of 2045

Cross validation step 3 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 216 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 216 of 2045

Cross validation step 4 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 203 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 203 of 2045

Cross validation step 5 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 213 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 213 of 2045

Cross validation step 6 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 205 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 205 of 2045

Cross validation step 7 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 207 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 207 of 2045

Cross validation step 8 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 213 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 213 of 2045

Cross validation step 9 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 186 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 186 of 2045

Cross validation step 10 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 Included reflections used for Free-R: 191 of 2045 Excluded reflections used for Free-R: 0 of 0 Total reflections used for Free-R: 191 of 2045

Cross validation step 11 of 11

Effective resolution: 2.700 A Number of reflections included: 2045 Number of reflections excluded: 0 ************************* FREE-R FACTOR: 0.603159 ************************* Sigma-a refinement: 11 cycles. Phase combination statistics: Number of reflections included in phase recombination = 2024 RMIN - RMAX S^2 NREFLS SIGMAA MEAN FOM MEAN FOM MEAN FOM MEAN DPHI MEAN DPHI MEAN DPHI (obs.) (calc) (comb) |obs-cal| |obs-com| |cal-com| 100.00 4.42 0.051 503. -0.2210 0.387 -0.158 0.394 72.4 26.6 99.1 4.42 3.45 0.084 504. 0.5023 0.321 0.331 0.481 74.3 35.8 38.5 3.45 2.98 0.112 501. 0.3218 0.286 0.244 0.400 83.5 39.7 43.8 2.98 2.70 0.137 516. 0.1822 0.308 0.141 0.350 86.0 28.7 57.3

Cycle 4

Next cycle Contents

  Effective resolution:  2.700 A
  Number of reflections included:    2045
  Number of reflections excluded:       0

 Auto Wang-radius    8.8

            The masked region occupies  52.0 % of the cell.
            Maps are x-y sections with the x-axis horizontal
            and the origin top left.

 Section   0 of  18

 *********************************+++++++++++++++++++++++++++****        
 ***********************************                          ***        
 *************************************                         **        
 ****************************************                      **        
 ****************    **********************                    **        
 **************         ********************                  ***        
 *************              *****************                 ***        
 ************                 ****************              *****        
 ***********                  *****************         *********        
 ********                      **********************************        
 ******                        **********************************        
 *****                         **********************************        
 ***                          ***********************************        
 *                           ************************************        
 +                          *************************************        
 +                         **********            ***************+        
 +                       **********               **************+        
 +                      *********                   ************+        
 +                     **********                    ***********+        
 +                     *********                      **********+        
 +                    **********                       *********+        
 +                  ************                        *********        
 **               **************                         ********        
 ****            ***************                           ******        
 ********************************                          ******        
 ********************************+++++++++++++++++++++++++++*****        

 REAL/FREE-R MASKS:
   1.00 of free solvent sphere lies in solvent
   1.00 of free protein sphere lies in protein


*************************************************
* Solvent Resid :  0.155 FreeSol Resid :  0.149 *
* Protein Resid :  0.276 FreePrt Resid :  0.255 *
* Combine Resid :  0.218 FreeCmb Resid :  0.204 *
*************************************************


Data output

SOLVENT MASK OUTPUT Logical Name: SOLOUT Filename: /tmp/pjx/solvent.msk File name for output map file on unit 9 : /tmp/pjx/solvent.msk logical name SOLOUT For inline graphs use a Java browser For inline graphs use a Java browser WRITTEN OUTPUT MTZ FILE Logical Name: HKLOUT Filename: /tmp/pjx/toxd_dm.mtz * Title: Dendrotoxin from green mamba (1dtx) - Tadeusz Skarzynski 1992. * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 4 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 TOXD NATIVE NATIVE 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 2 TOXD DERIV_AU DERIV_AU 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 3 TOXD DERIV_MM DERIV_MM 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 4 TOXD DERIV_I DERIV_I 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 22 * Number of Reflections = 2045 * Missing value set to NaN in input mtz file * Column Labels : H K L FTOXD3 SIGFTOXD3 PHI_mir W_mir HLA HLB HLC HLD FreeR_flag PHI1 W1 FAU20 SIGFAU20 ANAU20 SIGANAU20 FMM11 SIGFMM11 FI100 SIGFI100 * Column Types : H H H F Q P W A A A A I P W F Q D Q F Q F Q * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 * Resolution Range : 0.00074 0.13717 ( 36.791 - 2.700 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 21 21 21' (number 19) Number of reflections on file: 2045 Number of reflections modified: 2045
dm: DM - normal termination Times: User: 1.3s System: 0.0s Elapsed: 0:01
 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 6.0: FFTBIG             version 6.0       : 06/09/05##
 ###############################################################
 User: pjx  Run date:  5/ 2/2006 Run time: 17:39:31 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.


 Data line--- TITLE Map from solvent flattening and Hist. Matching
 Data line--- reso 20.0 3.0
 Data line--- LABIN F1=FTOXD3 SIG1=SIGFTOXD3 PHI=PHI1 W=W1
 Data line--- END

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: /tmp/pjx/toxd_dm.mtz 

 * Title:

 Dendrotoxin from green mamba (1dtx) - Tadeusz Skarzynski 1992.

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 4

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 TOXD
          NATIVE
          NATIVE
             73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
             0.00000
        2 TOXD
          DERIV_AU
          DERIV_AU
             73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
             0.00000
        3 TOXD
          DERIV_MM
          DERIV_MM
             73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
             0.00000
        4 TOXD
          DERIV_I
          DERIV_I
             73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
             0.00000

 * Number of Columns = 22

 * Number of Reflections = 2045

 * Missing value set to NaN in input mtz file

 * HISTORY for current MTZ file :

 From DM on  5/ 2/06 with solv hist mult                                         
 From MLPHARE  3/ 2/2006 14:21:26                                                
 From MTZUTILS 17/ 6/2004 12:15:24 after history:                                
 From FREERFLAG 28/ 2/2003 16:19:35 with fraction 0.050                          
 Sorted on  8/24/92 using keys: H K L                                            
 File converted to MTZ file mark 1 on 18/ 6/92                                   
 From NA4TOMTZ, 13/10/94 10:12:30                                                
 From NA4TOMTZ 28/ 2/2003 16:16:09                                               
 data from CAD on 28/ 2/03                                                       
 From FREERFLAG 28/ 2/2003 16:19:35 with fraction 0.050                          
 Sorted on  8/24/92 using keys: H K L                                            
 File converted to MTZ file mark 1 on 18/ 6/92                                   
 From NA4TOMTZ, 13/10/94 10:12:30                                                
 From NA4TOMTZ 28/ 2/2003 16:16:09                                               
 data from CAD on 28/ 2/03                                                       

 * Column Labels :

 H K L FTOXD3 SIGFTOXD3 PHI_mir W_mir HLA HLB HLC HLD FreeR_flag PHI1 W1 FAU20 SIGFAU20 ANAU20 SIGANAU20 FMM11 SIGFMM11 FI100 SIGFI100

 * Column Types :

 H H H F Q P W A A A A I P W F Q D Q F Q F Q

 * Associated datasets :

 0 0 0 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4

 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)

   73.5820   38.7330   23.1890   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00074    0.13717     (     36.786 -      2.700 A )

 * Sort Order :

      1     2     3     0     0

 * Space group = 'P 21 21 21' (number     19)

 Map cell is set to:   73.58   38.73   23.19   90.00   90.00   90.00

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /home/pjx/CCP4_REMOTE/ccp4/lib/data/syminfo.lib

  FREE column NOT assigned


 Coefficients used for Fourier calculation:-
 *******************************************


 Fourier synthesis: W * ( k1 * F1) exp( i PHI)

    F1   =  FTOXD3  checked by SIG1 = SIGFTOXD3
    PHI  =  PHI1                          
    W    =  W1                            



 Resolution limits:     20.00     3.00
 Scale & B for F1 :    1.00000  0.00000

 *  F used = Scale * exp(- B * (sin theta/lambda)**2);  ** Scale and B applied to F BEFORE squaring for Patterson  **


 *** No reflections excluded ***




 Number of symmetry operations = 4 Space-group for FFT =   1  True space-group =  19 List terms gt     0

 Axis order in map: fast=Y,  medium= X,  slow(section)= Z


 ** The limits of the map have been set to those of
 the unit cell:

    Min X   Max X   Min Y   Max Y   Min Z   Max Z
    0.000   1.000   0.000   1.000   0.000   1.000

 (expressed in fractional coordinates and with x,y,z
  referring to the unpermutated axes.)


 Permutation of axes: (program=input)  x= X,  y= Z,  z= Y

 Before permutation :
           Maximum indices hkl ...................   25   13    8
           Sampling intervals on xyz .............   76   40   24
           Map limits in grid points on xyz ......    0   75       0   39       0   23

 Binary map will be written to stream   1

 Data is assumed to be unsorted
 After permutation :
           Maximum indices hkl ...................   25    8   13
           Sampling intervals on xyz .............   76   24   40
           Map limits in grid points on xyz ......    0   75       0   23       0   39






                              Fourier synthesis for space-group P1

  Buffer size =       76608



  ****  Largest F Value *** Reflection  19  1  0       20154.00

                                         Mean F         1904.36

       5940 Structure factors used out of  1996 on the input file

 Logical Name: MAPOUT   Filename: /tmp/pjx/toxd_dm.map 

File name for output map file on unit   1 : /tmp/pjx/toxd_dm.map
logical name MAPOUT

 F000 =    0.000E+00          V =    6.609E+04

 Section axis is Z

 Binary output has Y running fastest, X next
  Section Z =   0 minimum rho =       -15.3179 at X =  62 Y =  15 maximum rho =        17.6491 at X =  28 Y =  34
  Section Z =   1 minimum rho =       -13.7966 at X =  71 Y =  38 maximum rho =        14.6004 at X =  63 Y =  17
  Section Z =   2 minimum rho =       -15.8418 at X =  54 Y =  17 maximum rho =        16.7635 at X =  29 Y =   1
  Section Z =   3 minimum rho =       -15.7124 at X =  54 Y =  16 maximum rho =        19.9407 at X =   8 Y =   7
  Section Z =   4 minimum rho =       -14.1317 at X =  46 Y =  12 maximum rho =        15.4158 at X =  30 Y =  32
  Section Z =   5 minimum rho =       -13.1600 at X =  70 Y =  35 maximum rho =        15.5508 at X =  30 Y =  32
  Section Z =   6 minimum rho =       -16.5505 at X =  13 Y =   4 maximum rho =        12.6779 at X =  21 Y =  37
  Section Z =   7 minimum rho =       -13.1601 at X =   6 Y =  15 maximum rho =        15.5507 at X =  46 Y =  12
  Section Z =   8 minimum rho =       -14.1318 at X =  30 Y =  32 maximum rho =        15.4156 at X =  46 Y =  12
  Section Z =   9 minimum rho =       -15.7118 at X =  22 Y =  36 maximum rho =        19.9408 at X =  68 Y =  27
  Section Z =  10 minimum rho =       -15.8410 at X =  22 Y =  37 maximum rho =        16.7628 at X =  47 Y =  21
  Section Z =  11 minimum rho =       -13.7959 at X =   5 Y =  18 maximum rho =        14.6012 at X =  13 Y =  37
  Section Z =  12 minimum rho =       -15.3179 at X =  52 Y =  25 maximum rho =        17.6491 at X =  10 Y =   6
  Section Z =  13 minimum rho =       -13.7966 at X =  43 Y =   2 maximum rho =        14.6004 at X =  51 Y =  23
  Section Z =  14 minimum rho =       -15.8417 at X =  60 Y =  23 maximum rho =        16.7635 at X =   9 Y =  39
  Section Z =  15 minimum rho =       -15.7124 at X =  60 Y =  24 maximum rho =        19.9407 at X =  30 Y =  33
  Section Z =  16 minimum rho =       -14.1317 at X =  68 Y =  28 maximum rho =        15.4157 at X =   8 Y =   8
  Section Z =  17 minimum rho =       -13.1600 at X =  44 Y =   5 maximum rho =        15.5507 at X =   8 Y =   8
  Section Z =  18 minimum rho =       -16.5505 at X =  25 Y =  36 maximum rho =        12.6779 at X =  59 Y =  23
  Section Z =  19 minimum rho =       -13.1602 at X =  32 Y =  25 maximum rho =        15.5507 at X =  68 Y =  28
  Section Z =  20 minimum rho =       -14.1318 at X =   8 Y =   8 maximum rho =        15.4157 at X =  68 Y =  28
  Section Z =  21 minimum rho =       -15.7118 at X =  16 Y =   4 maximum rho =        19.9408 at X =  46 Y =  13
  Section Z =  22 minimum rho =       -15.8410 at X =  16 Y =   3 maximum rho =        16.7628 at X =  67 Y =  19
  Section Z =  23 minimum rho =       -13.7959 at X =  33 Y =  22 maximum rho =        14.6012 at X =  25 Y =   3


 Overall maximum rho =         19.9408 on section Z =   9 at X =  68 Y =  27


 Overall minimum rho =        -16.5505 on section Z =   6 at X =  13 Y =   4

  Average density on this map is          0.00000007

 Logical Name: MAPOUT   Filename: /tmp/pjx/toxd_dm.map 

File name for input map file on unit   1 : /tmp/pjx/toxd_dm.map
file size 293184 ; logical name MAPOUT



           Number of columns, rows, sections ...............   40   76   24
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0   39    0   75    0   23
           Grid sampling on x, y, z ........................   76   40   24
           Cell dimensions .................................  73.58200  38.73300  23.18900  90.00000  90.00000  90.00000
           Fast, medium, slow axes .........................    Y    X    Z
           Minimum density .................................   -16.55049
           Maximum density .................................    19.94084
           Mean density ....................................    -0.00000
           Rms deviation from mean density .................     4.11871
           Space-group .....................................   19
           Number of titles ................................    1


     Labels:                            
  Map from solvent flattening and Hist. Matching



 FFTBIG:  Normal termination
Times: User:       0.1s System:    0.0s Elapsed:     0:00  

 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 6.0: N_PLUTO            version 6.0       : 08/11/05##
 ###############################################################
 User: pjx  Run date:  5/ 2/2006 Run time: 17:39:31 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.


                              PLUTO
                              =====

  Logical name: XYZIN1  File name: /home/pjx/CCP4_REMOTE/ccp4/examples/toxd/toxd.pdb
  PDB file is being opened on unit 1 for INPUT.

  MATRICES DERIVED FROM CRYST1 CARD IN COORDINATE FILE


             RF                                  RO

    0.014  -0.000  -0.000  -0.000       73.530   0.000   0.000  -0.000
   -0.000   0.026  -0.000   0.000        0.000  39.060   0.000   0.000
    0.000  -0.000   0.043  -0.000        0.000   0.000  23.150  -0.000
   -0.000   0.000  -0.000   1.000       -0.000   0.000  -0.000   1.000


 
 $TEXT:Warning: $$ comment $$ 
 WARNING:  No Space group given on PDB CRYST1 line
 $$


 Logical Name: MAPIN   Filename: /tmp/pjx/toxd_dm.map 

File name for input map file on unit   1 : /tmp/pjx/toxd_dm.map
file size 293184 ; logical name MAPIN



           Number of columns, rows, sections ...............   40   76   24
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0   39    0   75    0   23
           Grid sampling on x, y, z ........................   76   40   24
           Cell dimensions .................................  73.58200  38.73300  23.18900  90.00000  90.00000  90.00000
           Fast, medium, slow axes .........................    Y    X    Z
           Minimum density .................................   -16.55049
           Maximum density .................................    19.94084
           Mean density ....................................    -0.00000
           Rms deviation from mean density .................     4.11871
           Space-group .....................................   19
           Number of titles ................................    1


     Labels:                            
  Map from solvent flattening and Hist. Matching


 Data Line---- MAP SCALE 2                                                                                         
 Data Line---- CONTRS SIG 1.0 2.0                                                                                  

 Logical Name: MAPIN   Filename: /tmp/pjx/toxd_dm.map 

File name for input map file on unit   3 : /tmp/pjx/toxd_dm.map
file size 293184 ; logical name MAPIN



           Number of columns, rows, sections ...............   40   76   24
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0   39    0   75    0   23
           Grid sampling on x, y, z ........................   76   40   24
           Cell dimensions .................................  73.58200  38.73300  23.18900  90.00000  90.00000  90.00000
           Fast, medium, slow axes .........................    Y    X    Z
           Minimum density .................................   -16.55049
           Maximum density .................................    19.94084
           Mean density ....................................    -0.00000
           Rms deviation from mean density .................     4.11871
           Space-group .....................................   19
           Number of titles ................................    1


     Labels:                            
  Map from solvent flattening and Hist. Matching



 Title from map    1 : Map from solvent flattening and Hist. Matching
 1st section number and limits on u & v :     0     0    39     0    75

 Contour levels for map number     1

            4.119     8.237

  Axis   Sampling interval
  Fast    Y           40
  Medium  X           76
  Section Z           24

 Matrix to convert uvw to plotter axes:
              38.73300     0.00001     0.00000
               0.00000   -73.58200     0.00000
               0.00000     0.00000    23.18900

 Orientation matrix for atoms :
               0.00000     1.00000     0.00000
              -1.00000     0.00000     0.00000
               0.00000     0.00000     1.00000

 Data Line---- SECTNS 0 6 1                                                                                        
  First_Section,Last_Section,Sections_in_Group  0.  6.  1.
 Data Line---- INPUT BROOK                                                                                         
 MAP_XYZ_limits,MAP_UVW_limits Map range
   76   40   24
   0  39   0  75   0  23
   0.00000   0.95833   0.95833
  Symmetry operations:  X,  Y,  Z                                                                       
  Symmetry operations:  -X+1/2,  -Y,  Z+1/2                                                             
  Symmetry operations:  X+1/2,  -Y+1/2,  -Z                                                             
  Symmetry operations:  -X,  Y+1/2,  -Z+1/2                                                             
  line 5547 NDIM1(1),NFirst_Section,NLast_Section,NSEC1 0 0 6 24
  line 5550 NDIM1(1),NFirst_Section,NLast_Section,NSEC1 0 0 6 24
 Data Line---- INPUT BROOK                                                                                         
 Data Line---- RESIDUE RED SELECT ALL                                                                              
 Data Line---- JOIN RADII RESIDU I 1.1 CA 0.9 C 0.9 O 0.9 N 0.9 S 1.1                                              

 Opening coordinate file XYZIN1    

  Logical name: XYZIN1  File name: /home/pjx/CCP4_REMOTE/ccp4/examples/toxd/toxd.pdb
  PDB file is being opened on unit 1 for INPUT.

  MATRICES DERIVED FROM CRYST1 CARD IN COORDINATE FILE


             RF                                  RO

    0.014  -0.000  -0.000  -0.000       73.530   0.000   0.000  -0.000
   -0.000   0.026  -0.000   0.000        0.000  39.060   0.000   0.000
    0.000  -0.000   0.043  -0.000        0.000   0.000  23.150  -0.000
   -0.000   0.000  -0.000   1.000       -0.000   0.000  -0.000   1.000


 
 $TEXT:Warning: $$ comment $$ 
 WARNING:  No Space group given on PDB CRYST1 line
 $$


UNFORMATTED    SCRATCH file opened on unit   7

Logical name: TEMP, Filename: /tmp/pjx/npo_temp.28555


 Protein input file - number =     1


 Boundary for input coordinates and for cell edge 
          -0.0007      0.9875          -0.0013      0.9763          -0.1092      0.3592
     1N   GLN  A   1     1  A        7 N  
   16.21   -7.43    8.24    1.00   35.23
     2CA  GLN  A   1     1  A        6 C  
   16.17   -6.02    8.81    1.00   35.13
     3C   GLN  A   1     1  A        6 C  
   14.89   -5.75    9.59    1.00   33.49
     4O   GLN  A   1     1  A        8 O  
   14.56   -6.52   10.54    1.00   35.33
     5N   PRO  A   2     2  A        7 N  
   14.23   -4.63    9.27    1.00   30.05
     6CA  PRO  A   2     2  A        6 C  
   12.97   -4.26    9.94    1.00   26.63
     7C   PRO  A   2     2  A        6 C  
   11.95   -5.33    9.52    1.00   24.15
     8O   PRO  A   2     2  A        8 O  
   12.22   -6.03    8.54    1.00   22.83
     9CB  PRO  A   2     2  A        6 C  
   12.62   -2.89    9.43    1.00   26.18
    10CG  PRO  A   2     2  A        6 C  
   13.34   -2.76    8.13    1.00   28.07
    11CD  PRO  A   2     2  A        6 C  
   14.57   -3.66    8.21    1.00   29.12
    12N   ARG  A   3     3  A        7 N  
   10.89   -5.45   10.31    1.00   21.86
    13CA  ARG  A   3     3  A        6 C  
    9.88   -6.43   10.12    1.00   19.82
    14C   ARG  A   3     3  A        6 C  
    9.06   -6.21    8.87    1.00   20.00
    15O   ARG  A   3     3  A        8 O  
    8.52   -7.25    8.33    1.00   21.30
    16CB  ARG  A   3     3  A        6 C  
    8.93   -6.56   11.32    1.00   16.33
    17CG  ARG  A   3     3  A        6 C  
    9.60   -6.91   12.60    1.00   14.60
    18CD  ARG  A   3     3  A        6 C  
    8.61   -6.57   13.71    1.00   18.37
    19NE  ARG  A   3     3  A        7 N  
    7.55   -7.52   13.79    1.00   19.44
    20CZ  ARG  A   3     3  A        6 C  
    6.29   -7.46   13.42    1.00   20.23
    21NH1 ARG  A   3     3  A        7 N  
    5.72   -6.42   12.81    1.00   19.71
    22NH2 ARG  A   3     3  A        7 N  
    5.56   -8.60   13.60    1.00   19.55
    23N   ARG  A   4     4  A        7 N  
    8.85   -4.99    8.44    1.00   17.69
    24CA  ARG  A   4     4  A        6 C  
    8.00   -4.78    7.25    1.00   17.21
    25C   ARG  A   4     4  A        6 C  
    8.79   -3.97    6.23    1.00   16.65
    26O   ARG  A   4     4  A        8 O  
    9.62   -3.17    6.62    1.00   15.60
    27CB  ARG  A   4     4  A        6 C  
    6.72   -3.96    7.60    1.00   17.74
    28CG  ARG  A   4     4  A        6 C  
    5.83   -4.72    8.56    1.00   20.58
    29CD  ARG  A   4     4  A        6 C  
    5.40   -6.00    7.90    1.00   24.28
    30NE  ARG  A   4     4  A        7 N  
    4.29   -6.58    8.60    1.00   33.13
    31CZ  ARG  A   4     4  A        6 C  
    4.27   -7.80    9.12    1.00   39.41
    32NH1 ARG  A   4     4  A        7 N  
    5.32   -8.63    9.05    1.00   42.96
    33NH2 ARG  A   4     4  A        7 N  
    3.16   -8.22    9.72    1.00   43.48
    34N   LYS  A   5     5  A        7 N  
    8.32   -4.06    4.99    1.00   16.69
    35CA  LYS  A   5     5  A        6 C  
    8.99   -3.34    3.90    1.00   16.66
    36C   LYS  A   5     5  A        6 C  
    8.72   -1.84    3.94    1.00   13.65
    37O   LYS  A   5     5  A        8 O  
    9.51   -1.02    3.47    1.00   14.14
    38CB  LYS  A   5     5  A        6 C  
    8.65   -3.97    2.57    1.00   19.69
    39CG  LYS  A   5     5  A        6 C  
    9.03   -5.41    2.32    1.00   21.44
    40CD  LYS  A   5     5  A        6 C  
    8.89   -5.67    0.80    1.00   25.85
    41CE  LYS  A   5     5  A        6 C  
    8.20   -6.94    0.46    1.00   32.43
    42NZ  LYS  A   5     5  A        7 N  
    9.20   -8.06    0.12    1.00   35.38
    43N   LEU  A   6     6  A        7 N  
    7.61   -1.40    4.51    1.00   11.91
    44CA  LEU  A   6     6  A        6 C  
    7.31    0.04    4.64    1.00   10.19
    45C   LEU  A   6     6  A        6 C  
    8.34    0.71    5.52    1.00    7.92
    46O   LEU  A   6     6  A        8 O  
    8.47    1.90    5.50    1.00    8.62
    47CB  LEU  A   6     6  A        6 C  
    5.87    0.22    5.02    1.00   12.85
    48CG  LEU  A   6     6  A        6 C  
    5.23   -0.43    6.26    1.00   15.67
    49CD1 LEU  A   6     6  A        6 C  
    5.75    0.32    7.52    1.00   17.65
    50CD2 LEU  A   6     6  A        6 C  
    3.72   -0.16    6.17    1.00   11.06
    51N   CYS  A   7     7  A        7 N  
    9.01    0.04    6.39    1.00    8.13
    52CA  CYS  A   7     7  A        6 C  
   10.00    0.51    7.33    1.00    7.74
    53C   CYS  A   7     7  A        6 C  
   11.25    1.03    6.66    1.00    9.09
    54O   CYS  A   7     7  A        8 O  
   12.01    1.80    7.27    1.00   10.13
    55CB  CYS  A   7     7  A        6 C  
   10.40   -0.71    8.23    1.00    7.11
    56SG  CYS  A   7     7  A       16 S  
    9.02   -1.25    9.25    1.00   14.78
    57N   ILE  A   8     8  A        7 N  
   11.53    0.58    5.45    1.00    8.88
    58CA  ILE  A   8     8  A        6 C  
   12.69    1.05    4.69    1.00   10.69
    59C   ILE  A   8     8  A        6 C  
   12.45    2.32    3.94    1.00   10.32
    60O   ILE  A   8     8  A        8 O  
   13.40    2.93    3.39    1.00   10.65
    61CB  ILE  A   8     8  A        6 C  
   13.29   -0.08    3.78    1.00   14.97
    62CG1 ILE  A   8     8  A        6 C  
   12.47   -0.27    2.47    1.00   11.78
    63CG2 ILE  A   8     8  A        6 C  
   13.52   -1.43    4.49    1.00   19.39
    64CD1 ILE  A   8     8  A        6 C  
   13.36   -1.00    1.46    1.00   11.33
    65N   LEU  A   9     9  A        7 N  
   11.21    2.76    3.79    1.00   10.93
    66CA  LEU  A   9     9  A        6 C  
   10.95    3.97    3.03    1.00   12.74
    67C   LEU  A   9     9  A        6 C  
   11.63    5.15    3.69    1.00   16.40
    68O   LEU  A   9     9  A        8 O  
   11.72    5.20    4.93    1.00   16.91
    69CB  LEU  A   9     9  A        6 C  
    9.50    4.09    2.72    1.00   12.92
    70CG  LEU  A   9     9  A        6 C  
    8.84    2.93    2.00    1.00   12.95
    71CD1 LEU  A   9     9  A        6 C  
    7.32    3.06    2.04    1.00   13.79
    72CD2 LEU  A   9     9  A        6 C  
    9.41    2.74    0.62    1.00   11.19
    73N   HIS  A  10    10  A        7 N  
   12.12    6.04    2.81    1.00   16.91
    74CA  HIS  A  10    10  A        6 C  
   12.75    7.29    3.20    1.00   18.35
    75C   HIS  A  10    10  A        6 C  
   11.67    8.17    3.82    1.00   18.12
    76O   HIS  A  10    10  A        8 O  
   10.49    8.24    3.33    1.00   18.78
    77CB  HIS  A  10    10  A        6 C  
   13.45    8.10    2.05    1.00   28.03
    78CG  HIS  A  10    10  A        6 C  
   14.37    9.18    2.60    1.00   39.51
    79ND1 HIS  A  10    10  A        7 N  
   13.97   10.47    2.93    1.00   44.43
    80CD2 HIS  A  10    10  A        6 C  
   15.73    9.19    2.87    1.00   41.37
    81CE1 HIS  A  10    10  A        6 C  
   15.01   11.15    3.43    1.00   42.63
    82NE2 HIS  A  10    10  A        7 N  
   16.08   10.39    3.38    1.00   37.39
    83N   ARG  A  11    11  A        7 N  
   12.04    8.81    4.88    1.00   15.59
    84CA  ARG  A  11    11  A        6 C  
   11.10    9.72    5.58    1.00   16.08
    85C   ARG  A  11    11  A        6 C  
   10.54   10.79    4.64    1.00   14.17
    86O   ARG  A  11    11  A        8 O  
   11.38   11.51    4.07    1.00   14.18
    87CB  ARG  A  11    11  A        6 C  
   12.12   10.53    6.53    1.00   17.61
    88CG  ARG  A  11    11  A        6 C  
   11.19   11.11    7.63    1.00   24.06
    89CD  ARG  A  11    11  A        6 C  
   11.38   12.58    7.58    1.00   29.44
    90NE  ARG  A  11    11  A        7 N  
   12.87   12.77    7.34    1.00   35.46
    91CZ  ARG  A  11    11  A        6 C  
   13.30   13.98    7.74    1.00   41.34
    92NH1 ARG  A  11    11  A        7 N  
   12.42   14.83    8.30    1.00   44.23
    93NH2 ARG  A  11    11  A        7 N  
   14.57   14.30    7.60    1.00   46.95
    94N   ASN  A  12    12  A        7 N  
    9.27   11.09    4.68    1.00   11.51
    95CA  ASN  A  12    12  A        6 C  
    8.69   12.12    3.82    1.00   13.10
    96C   ASN  A  12    12  A        6 C  
    7.50   12.80    4.51    1.00   13.85
    97O   ASN  A  12    12  A        8 O  
    6.50   12.17    4.83    1.00   13.94
    98CB  ASN  A  12    12  A        6 C  
    8.42   11.55    2.45    1.00   16.23
    99CG  ASN  A  12    12  A        6 C  
    7.74   12.44    1.47    1.00   15.94
   100OD1 ASN  A  12    12  A        8 O  
    7.63   13.67    1.64    1.00   15.48
   101ND2 ASN  A  12    12  A        7 N  
    7.23   11.83    0.41    1.00   15.81
   102N   PRO  A  13    13  A        7 N  
    7.68   14.12    4.73    1.00   13.25
   103CA  PRO  A  13    13  A        6 C  
    6.66   14.96    5.32    1.00   12.86
   104C   PRO  A  13    13  A        6 C  
    5.53   15.22    4.41    1.00   12.82
   105O   PRO  A  13    13  A        8 O  
    4.51   15.60    4.99    1.00   16.47
   106CB  PRO  A  13    13  A        6 C  
    7.34   16.24    5.74    1.00   12.66
   107CG  PRO  A  13    13  A        6 C  
    8.72   16.16    5.17    1.00   14.83
   108CD  PRO  A  13    13  A        6 C  
    8.86   14.92    4.35    1.00   13.39
   109N   GLY  A  14    14  A        7 N  
    5.66   15.12    3.10    1.00   11.75
   110CA  GLY  A  14    14  A        6 C  
    4.44   15.45    2.26    1.00   12.36
   111C   GLY  A  14    14  A        6 C  
    4.56   16.96    1.91    1.00   14.90
   112O   GLY  A  14    14  A        8 O  
    5.53   17.61    2.25    1.00   13.62
   113N   ARG  A  15    15  A        7 N  
    3.45   17.48    1.31    1.00   17.09
   114CA  ARG  A  15    15  A        6 C  
    3.54   18.87    0.79    1.00   18.79
   115C   ARG  A  15    15  A        6 C  
    2.55   19.84    1.36    1.00   19.63
   116O   ARG  A  15    15  A        8 O  
    2.32   21.03    0.87    1.00   21.15
   117CB  ARG  A  15    15  A        6 C  
    3.32   18.61   -0.77    1.00   20.49
   118CG  ARG  A  15    15  A        6 C  
    1.89   18.08   -1.01    1.00   20.14
   119CD  ARG  A  15    15  A        6 C  
    1.69   17.72   -2.48    1.00   19.93
   120NE  ARG  A  15    15  A        7 N  
    0.18   17.54   -2.55    1.00   20.42
   121CZ  ARG  A  15    15  A        6 C  
   -0.34   16.33   -2.27    1.00   19.17
   122NH1 ARG  A  15    15  A        7 N  
    0.53   15.34   -2.01    1.00   22.08
   123NH2 ARG  A  15    15  A        7 N  
   -1.64   16.08   -2.23    1.00   12.92
   124N   CYS  A  16    16  A        7 N  
    1.88   19.49    2.45    1.00   17.82
   125CA  CYS  A  16    16  A        6 C  
    0.89   20.33    3.11    1.00   16.58
   126C   CYS  A  16    16  A        6 C  
    1.51   21.27    4.13    1.00   15.29
   127O   CYS  A  16    16  A        8 O  
    2.75   21.31    4.28    1.00   14.14
   128CB  CYS  A  16    16  A        6 C  
   -0.29   19.53    3.60    1.00   14.87
   129SG  CYS  A  16    16  A       16 S  
   -1.43   19.16    2.15    1.00   16.18
   130N   TYR  A  17    17  A        7 N  
    0.66   22.03    4.81    1.00   15.76
   131CA  TYR  A  17    17  A        6 C  
    1.17   23.05    5.74    1.00   17.78
   132C   TYR  A  17    17  A        6 C  
    0.98   22.75    7.19    1.00   17.53
   133O   TYR  A  17    17  A        8 O  
    1.38   23.61    8.01    1.00   18.49
   134CB  TYR  A  17    17  A        6 C  
    0.53   24.41    5.37    1.00   23.18
   135CG  TYR  A  17    17  A        6 C  
    0.95   24.89    3.98    1.00   28.48
   136CD1 TYR  A  17    17  A        6 C  
    2.35   24.99    3.70    1.00   33.77
   137CD2 TYR  A  17    17  A        6 C  
    0.05   25.20    3.01    1.00   29.54
   138CE1 TYR  A  17    17  A        6 C  
    2.80   25.47    2.47    1.00   36.69
   139CE2 TYR  A  17    17  A        6 C  
    0.46   25.66    1.75    1.00   36.25
   140CZ  TYR  A  17    17  A        6 C  
    1.82   25.79    1.50    1.00   39.36
   141OH  TYR  A  17    17  A        8 O  
    2.22   26.26    0.27    1.00   45.11
   142N   ASP  A  18    18  A        7 N  
    0.50   21.60    7.56    1.00   17.00
   143CA  ASP  A  18    18  A        6 C  
    0.35   21.23    9.01    1.00   16.46
   144C   ASP  A  18    18  A        6 C  
    1.70   20.80    9.53    1.00   17.80
   145O   ASP  A  18    18  A        8 O  
    2.68   20.74    8.71    1.00   17.46
   146CB  ASP  A  18    18  A        6 C  
   -0.74   20.18    9.13    1.00   14.96
   147CG  ASP  A  18    18  A        6 C  
   -1.45   20.27   10.49    1.00   16.35
   148OD1 ASP  A  18    18  A        8 O  
   -2.60   19.74   10.56    1.00   19.89
   149OD2 ASP  A  18    18  A        8 O  
   -0.82   20.93   11.34    1.00   14.78
   150N   LYS  A  19    19  A        7 N  
    1.77   20.49   10.81    1.00   18.29
   151CA  LYS  A  19    19  A        6 C  
    3.08   19.95   11.39    1.00   19.58
   152C   LYS  A  19    19  A        6 C  
    2.61   18.94   12.48    1.00   19.92
   153O   LYS  A  19    19  A        8 O  
    2.30   19.36   13.61    1.00   21.58
   154CB  LYS  A  19    19  A        6 C  
    3.97   21.00   11.95    1.00   20.27
   155N   ILE  A  20    20  A        7 N  
    2.34   17.71   12.06    1.00   16.54
   156CA  ILE  A  20    20  A        6 C  
    1.79   16.67   12.94    1.00   16.23
   157C   ILE  A  20    20  A        6 C  
    2.94   15.82   13.45    1.00   18.23
   158O   ILE  A  20    20  A        8 O  
    3.75   15.30   12.65    1.00   18.75
   159CB  ILE  A  20    20  A        6 C  
    0.74   15.89   12.17    1.00   15.86
   160CG1 ILE  A  20    20  A        6 C  
   -0.20   16.79   11.34    1.00   10.30
   161CG2 ILE  A  20    20  A        6 C  
   -0.02   14.83   13.01    1.00   18.47
   162CD1 ILE  A  20    20  A        6 C  
   -1.40   16.05   10.75    1.00   10.71
   163N   PRO  A  21    21  A        7 N  
    3.12   15.78   14.74    1.00   19.53
   164CA  PRO  A  21    21  A        6 C  
    4.30   15.04   15.34    1.00   18.55
   165C   PRO  A  21    21  A        6 C  
    4.05   13.55   15.12    1.00   17.00
   166O   PRO  A  21    21  A        8 O  
    2.95   13.03   15.38    1.00   18.50
   167CB  PRO  A  21    21  A        6 C  
    4.34   15.46   16.75    1.00   18.76
   168CG  PRO  A  21    21  A        6 C  
    3.27   16.50   16.96    1.00   20.96
   169CD  PRO  A  21    21  A        6 C  
    2.27   16.36   15.81    1.00   19.89
   170N   ALA  A  22    22  A        7 N  
    5.01   12.88   14.53    1.00   14.06
   171CA  ALA  A  22    22  A        6 C  
    4.93   11.47   14.20    1.00   11.74
   172C   ALA  A  22    22  A        6 C  
    6.34   10.87   14.26    1.00   10.95
   173O   ALA  A  22    22  A        8 O  
    7.36   11.50   14.50    1.00   10.66
   174CB  ALA  A  22    22  A        6 C  
    4.34   11.35   12.76    1.00   13.08
   175N   PHE  A  23    23  A        7 N  
    6.34    9.56   14.03    1.00   10.71
   176CA  PHE  A  23    23  A        6 C  
    7.54    8.75   14.01    1.00    9.66
   177C   PHE  A  23    23  A        6 C  
    7.67    8.00   12.69    1.00   10.37
   178O   PHE  A  23    23  A        8 O  
    6.65    7.68   11.94    1.00   11.59
   179CB  PHE  A  23    23  A        6 C  
    7.53    7.74   15.25    1.00   12.02
   180CG  PHE  A  23    23  A        6 C  
    7.47    8.49   16.56    1.00   12.21
   181CD1 PHE  A  23    23  A        6 C  
    6.23    8.85   17.10    1.00   11.74
   182CD2 PHE  A  23    23  A        6 C  
    8.64    8.94   17.15    1.00   13.05
   183CE1 PHE  A  23    23  A        6 C  
    6.15    9.62   18.27    1.00   12.94
   184CE2 PHE  A  23    23  A        6 C  
    8.58    9.75   18.28    1.00   14.14
   185CZ  PHE  A  23    23  A        6 C  
    7.35   10.04   18.86    1.00   13.25
   186N   TYR  A  24    24  A        7 N  
    8.86    7.70   12.32    1.00    9.11
   187CA  TYR  A  24    24  A        6 C  
    9.12    6.81   11.14    1.00   10.22
   188C   TYR  A  24    24  A        6 C  
   10.31    5.97   11.57    1.00   10.46
   189O   TYR  A  24    24  A        8 O  
   11.12    6.49   12.42    1.00   10.62
   190CB  TYR  A  24    24  A        6 C  
    9.46    7.70    9.91    1.00    9.98
   191CG  TYR  A  24    24  A        6 C  
   10.85    8.31    9.99    1.00    9.77
   192CD1 TYR  A  24    24  A        6 C  
   11.89    7.78    9.22    1.00   10.91
   193CD2 TYR  A  24    24  A        6 C  
   11.15    9.40   10.74    1.00   10.36
   194CE1 TYR  A  24    24  A        6 C  
   13.17    8.25    9.26    1.00    8.90
   195CE2 TYR  A  24    24  A        6 C  
   12.44    9.95   10.78    1.00    7.07
   196CZ  TYR  A  24    24  A        6 C  
   13.43    9.38   10.04    1.00   11.23
   197OH  TYR  A  24    24  A        8 O  
   14.68    9.90   10.09    1.00   12.72
   198N   TYR  A  25    25  A        7 N  
   10.55    4.89   10.95    1.00    9.84
   199CA  TYR  A  25    25  A        6 C  
   11.69    4.05   11.15    1.00   10.36
   200C   TYR  A  25    25  A        6 C  
   12.87    4.49   10.28    1.00   12.92
   201O   TYR  A  25    25  A        8 O  
   12.76    4.56    9.03    1.00   14.53
   202CB  TYR  A  25    25  A        6 C  
   11.30    2.60   10.90    1.00    8.52
   203CG  TYR  A  25    25  A        6 C  
   12.45    1.68   11.16    1.00   12.76
   204CD1 TYR  A  25    25  A        6 C  
   13.19    1.14   10.11    1.00   14.38
   205CD2 TYR  A  25    25  A        6 C  
   12.85    1.42   12.46    1.00   13.94
   206CE1 TYR  A  25    25  A        6 C  
   14.26    0.30   10.34    1.00   16.32
   207CE2 TYR  A  25    25  A        6 C  
   13.95    0.62   12.70    1.00   15.94
   208CZ  TYR  A  25    25  A        6 C  
   14.65    0.03   11.65    1.00   17.83
   209OH  TYR  A  25    25  A        8 O  
   15.72   -0.78   11.94    1.00   17.06
   210N   ASN  A  26    26  A        7 N  
   13.98    4.80   10.86    1.00   12.98
   211CA  ASN  A  26    26  A        6 C  
   15.23    5.15   10.27    1.00   15.00
   212C   ASN  A  26    26  A        6 C  
   16.11    3.89   10.15    1.00   17.85
   213O   ASN  A  26    26  A        8 O  
   16.80    3.40   11.07    1.00   18.12
   214CB  ASN  A  26    26  A        6 C  
   15.90    6.30   11.03    1.00   16.77
   215CG  ASN  A  26    26  A        6 C  
   17.12    6.78   10.31    1.00   15.31
   216OD1 ASN  A  26    26  A        8 O  
   17.59    6.13    9.38    1.00   22.00
   217ND2 ASN  A  26    26  A        7 N  
   17.68    7.90   10.73    1.00   21.00
   218N   GLN  A  27    27  A        7 N  
   16.08    3.38    8.94    1.00   19.45
   219CA  GLN  A  27    27  A        6 C  
   16.79    2.11    8.54    1.00   21.58
   220C   GLN  A  27    27  A        6 C  
   18.26    2.25    8.82    1.00   21.43
   221O   GLN  A  27    27  A        8 O  
   18.91    1.35    9.34    1.00   22.53
   222CB  GLN  A  27    27  A        6 C  
   16.43    1.83    7.09    1.00   22.49
   223CG  GLN  A  27    27  A        6 C  
   17.00    0.83    6.22    1.00   27.51
   224CD  GLN  A  27    27  A        6 C  
   16.86   -0.61    6.75    1.00   28.62
   225OE1 GLN  A  27    27  A        8 O  
   16.39   -0.72    7.90    1.00   31.49
   226NE2 GLN  A  27    27  A        7 N  
   17.20   -1.59    5.95    1.00   27.35
   227N   LYS  A  28    28  A        7 N  
   18.85    3.37    8.43    1.00   22.10
   228CA  LYS  A  28    28  A        6 C  
   20.31    3.57    8.61    1.00   25.37
   229C   LYS  A  28    28  A        6 C  
   20.77    3.52   10.05    1.00   27.11
   230O   LYS  A  28    28  A        8 O  
   21.92    3.05   10.32    1.00   26.60
   231CB  LYS  A  28    28  A        6 C  
   20.71    4.83    7.89    1.00   28.70
   232CG  LYS  A  28    28  A        6 C  
   21.99    5.51    8.25    1.00   32.57
   233N   LYS  A  29    29  A        7 N  
   19.99    4.07   11.00    1.00   26.64
   234CA  LYS  A  29    29  A        6 C  
   20.32    4.21   12.40    1.00   25.45
   235C   LYS  A  29    29  A        6 C  
   19.68    3.07   13.23    1.00   24.04
   236O   LYS  A  29    29  A        8 O  
   19.99    2.91   14.44    1.00   24.28
   237CB  LYS  A  29    29  A        6 C  
   19.73    5.50   12.98    1.00   25.11
   238CG  LYS  A  29    29  A        6 C  
   20.47    6.76   12.57    1.00   27.63
   239CD  LYS  A  29    29  A        6 C  
   19.69    8.02   12.95    1.00   33.01
   240CE  LYS  A  29    29  A        6 C  
   20.58    9.21   13.30    1.00   38.14
   241NZ  LYS  A  29    29  A        7 N  
   19.97   10.11   14.30    1.00   38.17
   242N   LYS  A  30    30  A        7 N  
   18.74    2.39   12.62    1.00   22.42
   243CA  LYS  A  30    30  A        6 C  
   18.01    1.30   13.24    1.00   22.23
   244C   LYS  A  30    30  A        6 C  
   17.18    1.73   14.42    1.00   20.60
   245O   LYS  A  30    30  A        8 O  
   17.02    1.07   15.47    1.00   20.26
   246CB  LYS  A  30    30  A        6 C  
   19.00    0.17   13.70    1.00   24.48
   247CG  LYS  A  30    30  A        6 C  
   19.92   -0.25   12.52    1.00   25.58
   248CD  LYS  A  30    30  A        6 C  
   19.84   -1.76   12.39    1.00   26.22
   249CE  LYS  A  30    30  A        6 C  
   21.15   -2.40   12.46    1.00   27.20
   250NZ  LYS  A  30    30  A        7 N  
   21.16   -3.56   13.38    1.00   30.94
   251N   GLN  A  31    31  A        7 N  
   16.49    2.85   14.24    1.00   21.03
   252CA  GLN  A  31    31  A        6 C  
   15.62    3.35   15.33    1.00   20.03
   253C   GLN  A  31    31  A        6 C  
   14.48    4.16   14.77    1.00   17.08
   254O   GLN  A  31    31  A        8 O  
   14.58    4.73   13.69    1.00   15.52
   255CB  GLN  A  31    31  A        6 C  
   16.45    4.31   16.23    1.00   25.96
   256CG  GLN  A  31    31  A        6 C  
   17.06    5.54   15.58    1.00   31.00
   257CD  GLN  A  31    31  A        6 C  
   18.22    6.18   16.32    1.00   38.08
   258OE1 GLN  A  31    31  A        8 O  
   19.08    5.36   16.73    1.00   38.31
   259NE2 GLN  A  31    31  A        7 N  
   18.36    7.40   16.53    1.00   40.89
   260N   CYS  A  32    32  A        7 N  
   13.47    4.26   15.58    1.00   15.33
   261CA  CYS  A  32    32  A        6 C  
   12.34    5.16   15.31    1.00   16.85
   262C   CYS  A  32    32  A        6 C  
   12.71    6.56   15.76    1.00   17.05
   263O   CYS  A  32    32  A        8 O  
   13.34    6.79   16.81    1.00   15.82
   264CB  CYS  A  32    32  A        6 C  
   11.09    4.62   16.10    1.00   13.24
   265SG  CYS  A  32    32  A       16 S  
   10.61    3.08   15.39    1.00   12.02
   266N   GLU  A  33    33  A        7 N  
   12.34    7.51   14.87    1.00   16.91
   267CA  GLU  A  33    33  A        6 C  
   12.68    8.90   15.11    1.00   16.43
   268C   GLU  A  33    33  A        6 C  
   11.45    9.74   14.82    1.00   16.99
   269O   GLU  A  33    33  A        8 O  
   10.55    9.32   14.14    1.00   16.83
   270CB  GLU  A  33    33  A        6 C  
   13.84    9.37   14.21    1.00   21.94
   271CG  GLU  A  33    33  A        6 C  
   15.09    8.51   14.33    1.00   29.64
   272CD  GLU  A  33    33  A        6 C  
   16.38    9.16   13.78    1.00   34.73
   273OE1 GLU  A  33    33  A        8 O  
   16.34    9.88   12.71    1.00   37.93
   274OE2 GLU  A  33    33  A        8 O  
   17.50    8.97   14.39    1.00   39.62
   275N   ARG  A  34    34  A        7 N  
   11.48   10.93   15.35    1.00   17.21
   276CA  ARG  A  34    34  A        6 C  
   10.46   11.94   15.25    1.00   16.54
   277C   ARG  A  34    34  A        6 C  
   10.64   12.64   13.87    1.00   15.31
   278O   ARG  A  34    34  A        8 O  
   11.76   12.87   13.49    1.00   15.28
   279CB  ARG  A  34    34  A        6 C  
   10.88   13.14   16.22    1.00   18.42
   280CG  ARG  A  34    34  A        6 C  
   10.31   13.01   17.60    1.00   23.69
   281N   PHE  A  35    35  A        7 N  
    9.52   13.09   13.43    1.00   15.99
   282CA  PHE  A  35    35  A        6 C  
    9.42   14.01   12.25    1.00   14.98
   283C   PHE  A  35    35  A        6 C  
    7.99   14.58   12.39    1.00   14.11
   284O   PHE  A  35    35  A        8 O  
    7.25   14.06   13.24    1.00   13.51
   285CB  PHE  A  35    35  A        6 C  
    9.80   13.30   10.96    1.00   13.90
   286CG  PHE  A  35    35  A        6 C  
    8.70   12.50   10.30    1.00   14.09
   287CD1 PHE  A  35    35  A        6 C  
    8.27   12.92    9.00    1.00   14.60
   288CD2 PHE  A  35    35  A        6 C  
    8.10   11.44   10.85    1.00   12.47
   289CE1 PHE  A  35    35  A        6 C  
    7.27   12.26    8.35    1.00   13.27
   290CE2 PHE  A  35    35  A        6 C  
    7.10   10.69   10.19    1.00   12.90
   291CZ  PHE  A  35    35  A        6 C  
    6.69   11.12    8.92    1.00   14.03
   292N   ASP  A  36    36  A        7 N  
    7.68   15.65   11.74    1.00   14.29
   293CA  ASP  A  36    36  A        6 C  
    6.48   16.34   11.53    1.00   14.83
   294C   ASP  A  36    36  A        6 C  
    5.95   15.99   10.11    1.00   13.15
   295O   ASP  A  36    36  A        8 O  
    6.64   16.21    9.11    1.00   13.10
   296CB  ASP  A  36    36  A        6 C  
    6.61   17.89   11.66    1.00   19.26
   297CG  ASP  A  36    36  A        6 C  
    7.10   18.16   13.11    1.00   23.52
   298OD1 ASP  A  36    36  A        8 O  
    8.10   18.83   13.30    1.00   27.94
   299OD2 ASP  A  36    36  A        8 O  
    6.47   17.51   13.98    1.00   25.39
   300N   TRP  A  37    37  A        7 N  
    4.83   15.40   10.13    1.00   12.46
   301CA  TRP  A  37    37  A        6 C  
    4.03   15.03    8.98    1.00   12.62
   302C   TRP  A  37    37  A        6 C  
    3.13   16.26    8.67    1.00   12.86
   303O   TRP  A  37    37  A        8 O  
    2.51   16.78    9.60    1.00   13.29
   304CB  TRP  A  37    37  A        6 C  
    3.21   13.79    9.14    1.00   13.54
   305CG  TRP  A  37    37  A        6 C  
    2.47   13.42    7.86    1.00   10.43
   306CD1 TRP  A  37    37  A        6 C  
    3.02   13.12    6.63    1.00    8.55
   307CD2 TRP  A  37    37  A        6 C  
    1.07   13.28    7.73    1.00    6.85
   308NE1 TRP  A  37    37  A        7 N  
    2.05   12.83    5.74    1.00    9.34
   309CE2 TRP  A  37    37  A        6 C  
    0.81   12.90    6.39    1.00    8.67
   310CE3 TRP  A  37    37  A        6 C  
   -0.02   13.43    8.59    1.00   10.46
   311CZ2 TRP  A  37    37  A        6 C  
   -0.46   12.71    5.93    1.00    7.69
   312CZ3 TRP  A  37    37  A        6 C  
   -1.28   13.20    8.13    1.00    9.18
   313CH2 TRP  A  37    37  A        6 C  
   -1.51   12.81    6.80    1.00    7.54
   314N   SER  A  38    38  A        7 N  
    3.13   16.64    7.41    1.00   10.98
   315CA  SER  A  38    38  A        6 C  
    2.49   17.83    6.92    1.00    9.30
   316C   SER  A  38    38  A        6 C  
    1.01   17.74    6.81    1.00    8.48
   317O   SER  A  38    38  A        8 O  
    0.40   18.82    6.54    1.00   11.47
   318CB  SER  A  38    38  A        6 C  
    3.08   18.29    5.57    1.00    9.42
   319OG  SER  A  38    38  A        8 O  
    2.56   17.40    4.54    1.00   11.73
   320N   GLY  A  39    39  A        7 N  
    0.42   16.61    6.93    1.00    7.85
   321CA  GLY  A  39    39  A        6 C  
   -1.07   16.60    6.78    1.00    8.88
   322C   GLY  A  39    39  A        6 C  
   -1.49   16.05    5.45    1.00   10.74
   323O   GLY  A  39    39  A        8 O  
   -2.71   15.78    5.35    1.00   12.72
   324N   CYS  A  40    40  A        7 N  
   -0.63   15.79    4.48    1.00   10.30
   325CA  CYS  A  40    40  A        6 C  
   -1.01   15.14    3.20    1.00    9.81
   326C   CYS  A  40    40  A        6 C  
    0.32   14.70    2.60    1.00   12.38
   327O   CYS  A  40    40  A        8 O  
    1.37   15.18    3.02    1.00   13.23
   328CB  CYS  A  40    40  A        6 C  
   -1.79   15.94    2.23    1.00   10.20
   329SG  CYS  A  40    40  A       16 S  
   -0.85   17.29    1.41    1.00   14.39
   330N   GLY  A  41    41  A        7 N  
    0.18   13.78    1.62    1.00   13.41
   331CA  GLY  A  41    41  A        6 C  
    1.51   13.35    1.00    1.00   12.83
   332C   GLY  A  41    41  A        6 C  
    2.17   12.35    1.95    1.00   12.60
   333O   GLY  A  41    41  A        8 O  
    1.56   11.82    2.90    1.00   11.99
   334N   GLY  A  42    42  A        7 N  
    3.46   12.15    1.69    1.00   12.50
   335CA  GLY  A  42    42  A        6 C  
    4.22   11.22    2.60    1.00   15.33
   336C   GLY  A  42    42  A        6 C  
    4.16    9.80    2.03    1.00   15.48
   337O   GLY  A  42    42  A        8 O  
    3.76    9.61    0.86    1.00   17.37
   338N   ASN  A  43    43  A        7 N  
    4.55    8.85    2.84    1.00   13.94
   339CA  ASN  A  43    43  A        6 C  
    4.55    7.40    2.44    1.00   12.33
   340C   ASN  A  43    43  A        6 C  
    4.17    6.68    3.73    1.00   13.16
   341O   ASN  A  43    43  A        8 O  
    3.89    7.40    4.71    1.00   14.76
   342CB  ASN  A  43    43  A        6 C  
    5.83    7.02    1.81    1.00    8.05
   343CG  ASN  A  43    43  A        6 C  
    7.02    7.29    2.68    1.00    9.79
   344OD1 ASN  A  43    43  A        8 O  
    6.94    7.16    3.92    1.00    8.03
   345ND2 ASN  A  43    43  A        7 N  
    8.12    7.72    2.04    1.00    7.66
   346N   SER  A  44    44  A        7 N  
    4.11    5.40    3.78    1.00   13.92
   347CA  SER  A  44    44  A        6 C  
    3.61    4.64    4.91    1.00   14.60
   348C   SER  A  44    44  A        6 C  
    4.61    4.35    6.01    1.00   12.76
   349O   SER  A  44    44  A        8 O  
    4.17    3.63    6.98    1.00   13.53
   350CB  SER  A  44    44  A        6 C  
    2.86    3.38    4.47    1.00   17.59
   351OG  SER  A  44    44  A        8 O  
    3.68    2.70    3.54    1.00   21.18
   352N   ASN  A  45    45  A        7 N  
    5.80    4.81    5.92    1.00    8.78
   353CA  ASN  A  45    45  A        6 C  
    6.76    4.78    7.00    1.00    9.14
   354C   ASN  A  45    45  A        6 C  
    6.39    6.00    7.90    1.00    7.73
   355O   ASN  A  45    45  A        8 O  
    7.12    6.97    7.83    1.00    7.73
   356CB  ASN  A  45    45  A        6 C  
    8.23    4.93    6.51    1.00   11.26
   357CG  ASN  A  45    45  A        6 C  
    9.24    4.72    7.66    1.00   12.17
   358OD1 ASN  A  45    45  A        8 O  
    8.84    4.35    8.79    1.00    7.92
   359ND2 ASN  A  45    45  A        7 N  
   10.49    4.77    7.34    1.00    8.60
   360N   ARG  A  46    46  A        7 N  
    5.30    5.92    8.62    1.00    8.74
   361CA  ARG  A  46    46  A        6 C  
    4.90    7.08    9.51    1.00   10.41
   362C   ARG  A  46    46  A        6 C  
    4.03    6.47   10.59    1.00   10.91
   363O   ARG  A  46    46  A        8 O  
    3.11    5.67   10.21    1.00   10.64
   364CB  ARG  A  46    46  A        6 C  
    3.89    7.97    8.65    1.00   14.55
   365CG  ARG  A  46    46  A        6 C  
    3.70    9.37    9.21    1.00   13.70
   366CD  ARG  A  46    46  A        6 C  
    2.47   10.02    8.60    1.00   13.83
   367NE  ARG  A  46    46  A        7 N  
    2.26    9.57    7.26    1.00   15.36
   368CZ  ARG  A  46    46  A        6 C  
    1.04    9.29    6.77    1.00   14.20
   369NH1 ARG  A  46    46  A        7 N  
   -0.04    9.45    7.46    1.00   12.08
   370NH2 ARG  A  46    46  A        7 N  
    1.00    8.84    5.50    1.00   16.52
   371N   PHE  A  47    47  A        7 N  
    4.29    6.81   11.81    1.00   10.77
   372CA  PHE  A  47    47  A        6 C  
    3.47    6.19   12.95    1.00   11.72
   373C   PHE  A  47    47  A        6 C  
    3.02    7.30   13.84    1.00   12.80
   374O   PHE  A  47    47  A        8 O  
    3.84    8.25   14.06    1.00   14.47
   375CB  PHE  A  47    47  A        6 C  
    4.48    5.23   13.68    1.00   11.30
   376CG  PHE  A  47    47  A        6 C  
    4.82    4.07   12.78    1.00   13.88
   377CD1 PHE  A  47    47  A        6 C  
    3.92    3.04   12.56    1.00   10.16
   378CD2 PHE  A  47    47  A        6 C  
    5.98    4.15   11.98    1.00   13.69
   379CE1 PHE  A  47    47  A        6 C  
    4.22    2.06   11.62    1.00   11.37
   380CE2 PHE  A  47    47  A        6 C  
    6.33    3.16   11.10    1.00   12.68
   381CZ  PHE  A  47    47  A        6 C  
    5.40    2.13   10.90    1.00   10.73
   382N   LYS  A  48    48  A        7 N  
    1.87    7.15   14.49    1.00   13.89
   383CA  LYS  A  48    48  A        6 C  
    1.41    8.19   15.45    1.00   14.94
   384C   LYS  A  48    48  A        6 C  
    2.17    8.18   16.79    1.00   14.89
   385O   LYS  A  48    48  A        8 O  
    2.29    9.24   17.39    1.00   15.99
   386CB  LYS  A  48    48  A        6 C  
   -0.05    8.09   15.78    1.00   17.25
   387CG  LYS  A  48    48  A        6 C  
   -0.97    8.93   14.85    1.00   19.39
   388CD  LYS  A  48    48  A        6 C  
   -2.13    8.00   14.52    1.00   26.78
   389CE  LYS  A  48    48  A        6 C  
   -3.48    8.52   14.50    1.00   29.87
   390NZ  LYS  A  48    48  A        7 N  
   -4.47    7.35   14.64    1.00   35.17
   391N   THR  A  49    49  A        7 N  
    2.64    7.05   17.25    1.00   14.37
   392CA  THR  A  49    49  A        6 C  
    3.34    6.84   18.51    1.00   12.89
   393C   THR  A  49    49  A        6 C  
    4.60    6.05   18.30    1.00   12.31
   394O   THR  A  49    49  A        8 O  
    4.74    5.28   17.32    1.00   13.18
   395CB  THR  A  49    49  A        6 C  
    2.39    6.04   19.54    1.00   12.32
   396CG2 THR  A  49    49  A        6 C  
    0.94    6.61   19.65    1.00   13.74
   397OG1 THR  A  49    49  A        8 O  
    2.39    4.69   19.17    1.00   11.32
   398N   ILE  A  50    50  A        7 N  
    5.56    6.22   19.18    1.00   11.84
   399CA  ILE  A  50    50  A        6 C  
    6.83    5.48   19.12    1.00   12.33
   400C   ILE  A  50    50  A        6 C  
    6.56    3.98   19.34    1.00   13.69
   401O   ILE  A  50    50  A        8 O  
    7.33    3.18   18.74    1.00   14.37
   402CB  ILE  A  50    50  A        6 C  
    7.83    5.98   20.24    1.00   14.68
   403CG1 ILE  A  50    50  A        6 C  
    9.15    5.20   20.10    1.00   16.16
   404CG2 ILE  A  50    50  A        6 C  
    7.22    5.77   21.67    1.00   14.12
   405CD1 ILE  A  50    50  A        6 C  
   10.16    5.82   19.12    1.00   13.08
   406N   GLU  A  51    51  A        7 N  
    5.54    3.64   20.15    1.00   11.33
   407CA  GLU  A  51    51  A        6 C  
    5.20    2.25   20.44    1.00   11.50
   408C   GLU  A  51    51  A        6 C  
    4.78    1.50   19.18    1.00   12.14
   409O   GLU  A  51    51  A        8 O  
    5.26    0.42   18.94    1.00   12.31
   410CB  GLU  A  51    51  A        6 C  
    4.07    2.00   21.49    1.00    8.41
   411CG  GLU  A  51    51  A        6 C  
    4.51    2.53   22.91    1.00   10.73
   412CD  GLU  A  51    51  A        6 C  
    4.26    4.00   23.06    1.00   13.53
   413OE1 GLU  A  51    51  A        8 O  
    4.34    4.91   22.25    1.00   16.77
   414OE2 GLU  A  51    51  A        8 O  
    3.87    4.31   24.20    1.00   18.59
   415N   GLU  A  52    52  A        7 N  
    3.93    2.07   18.38    1.00   12.91
   416CA  GLU  A  52    52  A        6 C  
    3.49    1.68   17.11    1.00   14.41
   417C   GLU  A  52    52  A        6 C  
    4.65    1.53   16.14    1.00   14.82
   418O   GLU  A  52    52  A        8 O  
    4.69    0.50   15.42    1.00   17.17
   419CB  GLU  A  52    52  A        6 C  
    2.50    2.65   16.45    1.00   19.87
   420CG  GLU  A  52    52  A        6 C  
    1.05    2.14   16.32    1.00   32.10
   421CD  GLU  A  52    52  A        6 C  
    0.81    0.80   15.67    1.00   37.09
   422OE1 GLU  A  52    52  A        8 O  
    1.10    0.49   14.51    1.00   39.20
   423OE2 GLU  A  52    52  A        8 O  
    0.23   -0.01   16.50    1.00   40.02
   424N   CYS  A  53    53  A        7 N  
    5.54    2.48   16.09    1.00   13.44
   425CA  CYS  A  53    53  A        6 C  
    6.75    2.34   15.20    1.00   13.04
   426C   CYS  A  53    53  A        6 C  
    7.57    1.12   15.57    1.00   13.82
   427O   CYS  A  53    53  A        8 O  
    8.02    0.25   14.73    1.00   12.50
   428CB  CYS  A  53    53  A        6 C  
    7.49    3.66   15.22    1.00    8.60
   429SG  CYS  A  53    53  A       16 S  
    9.05    3.68   14.26    1.00   16.05
   430N   ARG  A  54    54  A        7 N  
    7.88    1.03   16.91    1.00   12.78
   431CA  ARG  A  54    54  A        6 C  
    8.66   -0.04   17.47    1.00   11.32
   432C   ARG  A  54    54  A        6 C  
    8.09   -1.40   17.21    1.00   11.26
   433O   ARG  A  54    54  A        8 O  
    8.81   -2.30   16.70    1.00   12.65
   434CB  ARG  A  54    54  A        6 C  
    9.00    0.19   18.94    1.00   12.00
   435CG  ARG  A  54    54  A        6 C  
    9.95    1.38   19.12    1.00   20.17
   436CD  ARG  A  54    54  A        6 C  
   10.42    1.40   20.63    1.00   22.31
   437NE  ARG  A  54    54  A        7 N  
   11.07    0.11   20.83    1.00   22.32
   438CZ  ARG  A  54    54  A        6 C  
   12.39   -0.08   20.88    1.00   19.23
   439NH1 ARG  A  54    54  A        7 N  
   13.18    0.93   20.94    1.00   18.36
   440NH2 ARG  A  54    54  A        7 N  
   12.79   -1.36   20.95    1.00   19.81
   441N   ARG  A  55    55  A        7 N  
    6.86   -1.68   17.54    1.00   10.10
   442CA  ARG  A  55    55  A        6 C  
    6.24   -2.97   17.25    1.00   12.54
   443C   ARG  A  55    55  A        6 C  
    6.25   -3.39   15.80    1.00   14.67
   444O   ARG  A  55    55  A        8 O  
    6.41   -4.60   15.44    1.00   15.25
   445CB  ARG  A  55    55  A        6 C  
    4.69   -2.81   17.69    1.00    8.27
   446CG  ARG  A  55    55  A        6 C  
    4.67   -3.12   19.21    1.00    7.05
   447CD  ARG  A  55    55  A        6 C  
    3.25   -3.39   19.61    1.00    8.53
   448NE  ARG  A  55    55  A        7 N  
    2.42   -2.25   19.72    1.00   10.79
   449CZ  ARG  A  55    55  A        6 C  
    2.38   -1.27   20.65    1.00   11.20
   450NH1 ARG  A  55    55  A        7 N  
    3.17   -1.26   21.74    1.00   12.13
   451NH2 ARG  A  55    55  A        7 N  
    1.43   -0.35   20.56    1.00   11.81
   452N   THR  A  56    56  A        7 N  
    5.89   -2.48   14.89    1.00   17.71
   453CA  THR  A  56    56  A        6 C  
    5.76   -2.63   13.47    1.00   16.40
   454C   THR  A  56    56  A        6 C  
    7.10   -2.91   12.76    1.00   15.47
   455O   THR  A  56    56  A        8 O  
    7.15   -3.85   11.91    1.00   16.10
   456CB  THR  A  56    56  A        6 C  
    4.98   -1.52   12.66    1.00   14.83
   457CG2 THR  A  56    56  A        6 C  
    4.68   -2.00   11.24    1.00   10.01
   458OG1 THR  A  56    56  A        8 O  
    3.80   -1.05   13.35    1.00   16.18
   459N   CYS  A  57    57  A        7 N  
    8.12   -2.19   13.06    1.00   14.47
   460CA  CYS  A  57    57  A        6 C  
    9.39   -2.25   12.39    1.00   15.40
   461C   CYS  A  57    57  A        6 C  
   10.50   -2.93   13.15    1.00   17.83
   462O   CYS  A  57    57  A        8 O  
   11.49   -3.37   12.52    1.00   19.09
   463CB  CYS  A  57    57  A        6 C  
    9.88   -0.78   12.02    1.00   13.81
   464SG  CYS  A  57    57  A       16 S  
    8.71   -0.02   10.81    1.00   14.82
   465N   ILE  A  58    58  A        7 N  
   10.46   -2.92   14.48    1.00   17.82
   466CA  ILE  A  58    58  A        6 C  
   11.48   -3.46   15.33    1.00   18.75
   467C   ILE  A  58    58  A        6 C  
   11.03   -4.76   16.01    1.00   20.28
   468O   ILE  A  58    58  A        8 O  
   11.68   -5.79   15.83    1.00   18.96
   469CB  ILE  A  58    58  A        6 C  
   12.01   -2.42   16.37    1.00   17.75
   470CG1 ILE  A  58    58  A        6 C  
   12.63   -1.22   15.61    1.00   16.38
   471CG2 ILE  A  58    58  A        6 C  
   13.06   -3.09   17.29    1.00   18.71
   472CD1 ILE  A  58    58  A        6 C  
   12.59    0.10   16.48    1.00   17.46
   473N   GLY  A  59    59  A        7 N  
    9.91   -4.71   16.66    1.00   24.03
   474CA  GLY  A  59    59  A        6 C  
    9.23   -5.70   17.46    1.00   27.54
   475C   GLY  A  59    59  A        6 C  
    9.30   -5.29   18.94    1.00   31.44
   476O   GLY  A  59    59  A        8 O  
    9.80   -6.14   19.72    1.00   33.91
   477OXT GLY  A  59    59  A        8 O  
    9.03   -4.13   19.30    1.00   34.32
   478O1  SUL  S  60    60  S        8 O  
   -3.06   13.62   -1.57    1.00   28.45
   479S   SUL  S  60    60  S       16 S  
   -2.37   12.61   -0.70    1.00   27.65
   480O2  SUL  S  60    60  S        8 O  
   -0.95   12.45   -1.11    1.00   27.68
   481O3  SUL  S  60    60  S        8 O  
   -2.32   13.21    0.72    1.00   29.28
   482O4  SUL  S  60    60  S        8 O  
   -3.14   11.37   -0.66    1.00   28.07
   483O1  SUL  S  61    61  S        8 O  
    4.90   15.36   -2.45    0.50   24.06
   484S   SUL  S  61    61  S       16 S  
    3.79   14.52   -1.91    0.50   24.44
   485O2  SUL  S  61    61  S        8 O  
    4.38   13.39   -1.05    0.50   23.58
   486O3  SUL  S  61    61  S        8 O  
    2.90   15.40   -1.05    0.50   24.77
   487O4  SUL  S  61    61  S        8 O  
    2.92   13.93   -2.98    0.50   22.98
   488O1  SUL  S  62    62  S        8 O  
   12.06    5.49   22.79    0.50   28.08
   489S   SUL  S  62    62  S       16 S  
   13.15    4.77   22.03    0.50   27.82
   490O2  SUL  S  62    62  S        8 O  
   14.40    5.55   22.30    0.50   29.52
   491O3  SUL  S  62    62  S        8 O  
   12.91    4.70   20.58    0.50   27.63
   492O4  SUL  S  62    62  S        8 O  
   13.27    3.37   22.56    0.50   28.83
   493O1  SUL  S  63    63  S        8 O  
    7.16   -7.98    4.13    0.50   18.58
   494S   SUL  S  63    63  S       16 S  
    5.82   -7.36    4.19    0.50   17.64
   495O2  SUL  S  63    63  S        8 O  
    5.16   -7.38    2.84    0.50   18.89
   496O3  SUL  S  63    63  S        8 O  
    6.04   -5.89    4.55    0.50   19.52
   497O4  SUL  S  63    63  S        8 O  
    4.94   -7.97    5.18    0.50   18.53
   498O1  SUL  S  64    64  S        8 O  
   -1.34   10.77   11.89    0.50   33.89
   499S   SUL  S  64    64  S       16 S  
   -0.07   10.25   11.25    0.50   34.40
   500O2  SUL  S  64    64  S        8 O  
    0.51   11.34   10.41    0.50   34.74
   501O3  SUL  S  64    64  S        8 O  
    0.95    9.92   12.32    0.50   33.81
   502O4  SUL  S  64    64  S        8 O  
   -0.36    9.03   10.43    0.50   33.74
   503O1  HOH  W   1     1  W        8 O  
    3.80   10.64   -2.26    1.00   34.72
   504O1  HOH  W   2     2  W        8 O  
    6.05   -6.57   17.22    1.00   28.45
   505O1  HOH  W   3     3  W        8 O  
   13.97    4.75    6.54    1.00   25.25
   506O1  HOH  W   4     4  W        8 O  
   14.24    7.75    6.20    1.00   35.81
   507O1  HOH  W   5     5  W        8 O  
    5.60   20.45    4.05    1.00   36.23
   508O1  HOH  W   6     6  W        8 O  
   16.13   -0.53   17.50    1.00   28.48
   509O1  HOH  W   7     7  W        8 O  
   10.91   17.32   11.38    1.00   32.51
   510O1  HOH  W   8     8  W        8 O  
   13.46    3.14   18.14    1.00   27.17
   511O1  HOH  W   9     9  W        8 O  
   -4.87   16.07    7.16    1.00   10.04
   512O1  HOH  W  10    10  W        8 O  
    8.13   12.99   -2.77    1.00   35.64
   513O1  HOH  W  11    11  W        8 O  
    5.07   20.65   15.47    1.00   59.29
   514O1  HOH  W  12    12  W        8 O  
   15.67    0.15   20.20    1.00   34.86
   515O1  HOH  W  13    13  W        8 O  
    5.16   -3.24   -0.05    1.00   36.96
   516O1  HOH  W  14    14  W        8 O  
    4.87    8.16   -1.77    1.00   20.26
   517O1  HOH  W  15    15  W        8 O  
   -2.15    8.91    4.18    1.00   40.07
   518O1  HOH  W  16    16  W        8 O  
    1.97    2.77    7.82    1.00   13.58
   519O1  HOH  W  17    17  W        8 O  
    5.23   10.13    5.64    1.00    9.93
   520O1  HOH  W  18    18  W        8 O  
   -5.73   10.90   15.00    1.00   56.07
   521O1  HOH  W  19    19  W        8 O  
    0.46   -2.40   17.34    1.00   30.88
   522O1  HOH  W  20    20  W        8 O  
    3.35   -6.53   16.07    1.00   39.91
   523O1  HOH  W  21    21  W        8 O  
    7.55    8.86    5.96    1.00   13.40
   524O1  HOH  W  22    22  W        8 O  
    4.50   19.90   18.53    1.00   48.32
   525O1  HOH  W  23    23  W        8 O  
   16.74   -1.78   10.18    1.00   23.68
   526O1  HOH  W  24    24  W        8 O  
    0.38    4.88   13.84    1.00   17.98
   527O1  HOH  W  25    25  W        8 O  
    4.68   21.30    6.60    1.00   30.66
   528O1  HOH  W  26    26  W        8 O  
    2.39    7.35   -0.05    1.00   36.34
   529O1  HOH  W  27    27  W        8 O  
   -2.38    8.78   19.64    1.00   46.04
   530O1  HOH  W  28    28  W        8 O  
    1.15    3.31   10.85    1.00   29.36
   531O1  HOH  W  29    29  W        8 O  
    7.36    9.09   -0.42    1.00   18.08
   532O1  HOH  W  30    30  W        8 O  
   13.86   11.66   17.46    1.00   35.98
   533O1  HOH  W  31    31  W        8 O  
   10.45    8.84   -0.79    1.00   26.22
   534O1  HOH  W  32    32  W        8 O  
    9.25   -7.59    5.34    1.00   31.15
   535O1  HOH  W  33    33  W        8 O  
    1.07    5.86    2.52    1.00   39.24
   536O1  HOH  W  34    34  W        8 O  
   21.92    4.68   16.32    1.00   48.62
   537O1  HOH  W  35    35  W        8 O  
   22.85    8.81   15.60    1.00   47.20
   538O1  HOH  W  36    36  W        8 O  
   -2.91    5.14   15.54    1.00   57.29
   539O1  HOH  W  37    37  W        8 O  
    0.09    1.43   12.79    1.00   33.98
   540O1  HOH  W  38    38  W        8 O  
   10.90   -3.36   21.11    1.00   50.13
   541O1  HOH  W  39    39  W        8 O  
   13.12   14.07   11.02    1.00   56.85
   542O1  HOH  W  40    40  W        8 O  
   -0.37   22.83   13.74    1.00   45.97
   543O1  HOH  W  41    41  W        8 O  
    9.50   16.50    9.43    1.00   30.80
   544O1  HOH  W  42    42  W        8 O  
    9.52   21.04   10.68    1.00   38.50
   545O1  HOH  W  43    43  W        8 O  
   10.11   16.01    0.89    1.00   33.45
   546O1  HOH  W  44    44  W        8 O  
    7.61   13.29   16.67    1.00   24.99
   547O1  HOH  W  45    45  W        8 O  
   -4.53   17.82    9.34    1.00   27.93
   548O1  HOH  W  46    46  W        8 O  
    0.29   11.59   17.78    1.00   50.35
   549O1  HOH  W  47    47  W        8 O  
    7.82   15.76    0.20    1.00   34.11
   550O1  HOH  W  48    48  W        8 O  
    8.13   20.41   15.63    1.00   55.28
   551O1  HOH  W  49    49  W        8 O  
    3.12   11.50   17.56    1.00   40.47
   552O1  HOH  W  50    50  W        8 O  
   16.26   12.52    6.15    1.00   41.59
   553O1  HOH  W  51    51  W        8 O  
   11.92   13.43    1.52    1.00   51.56
   554O1  HOH  W  52    52  W        8 O  
   15.60   -3.37   14.43    1.00   52.59
   555O1  HOH  W  53    53  W        8 O  
   -2.81    5.64   20.48    1.00   54.31
   556O1  HOH  W  54    54  W        8 O  
    7.99   -1.89   21.82    1.00   50.45
   557O1  HOH  W  55    55  W        8 O  
   11.35   -7.97   18.58    1.00   58.04
   558O1  HOH  W  56    56  W        8 O  
    8.09   19.21    2.73    1.00   58.16
   559O1  HOH  W  57    57  W        8 O  
   -0.80   13.82   17.51    1.00   53.59
   560O1  HOH  W  58    58  W        8 O  
   18.58   -3.78    7.69    1.00   56.06
   561O1  HOH  W  59    59  W        8 O  
   11.00   10.53    0.71    1.00   43.80

     1000 atoms written to scratch file

 Data Line---- JOIN RADII RESIDU I 1.1 CA 0.9 C 0.9 O 0.9 N 0.9 S 1.1                                              
       12 bonds found
 Data Line---- SOLID                                                                                               
 Default SOLID sub parameters will be used
 Data Line---- RADII ATOMS ALL 0.2                                                                                 
 Data Line---- PLOT                                                                                                
 Drawing_Size         =   327.0000
 Picture_Scale        =     2.0000
 Charcter_Size        =     2.0000
 Perspective_Distance =   600.0000
 ***Begin Plotting***
          237 atoms selected in sections     0 to      0
              72 of these atoms included in plotting
      204 bonds found
 View Rotation Matrix
             0.00000   1.00000   0.00000
            -1.00000   0.00000   0.00000
             0.00000   0.00000   1.00000
 Total number of atoms to be plotted =   229
 ***Length of plotted X side =    38.26 Angstroms
                                  76.53 mm.
                Scale Factor =   2.0000 mm/A
        Perspective Distance =    10000.0 mm
  Lpaper_Setting 0
 pltmapaxes

  38.73300   0.00001   0.00000
   0.00000 -73.58200   0.00000
   0.00000   0.00000  23.18900
  xxp yyp zzp -37.764679  72.6138077 -5.13199902
 LStereo_Flag,Lperspective_Flag 0 0
  Invert_Map_Flag,mu,mv,lh,lv 1 2 1 2 1
 *** Completed Drawing no.  1 - Copy no.  1 - Trace no.  1
          351 atoms selected in sections     1 to      1
              91 of these atoms included in plotting
      287 bonds found
  END PLOT: Picture number     1
  Lpaper_Setting 0
 pltmapaxes

  38.73300   0.00001   0.00000
   0.00000 -73.58200   0.00000
   0.00000   0.00000  23.18900
  xxp yyp zzp -37.764679  72.6138077 -5.01358318
 LStereo_Flag,Lperspective_Flag 0 0
  Invert_Map_Flag,mu,mv,lh,lv 1 2 1 2 1
          384 atoms selected in sections     2 to      2
              91 of these atoms included in plotting
      328 bonds found
  END PLOT: Picture number     2
  Lpaper_Setting 0
 pltmapaxes

  38.73300   0.00001   0.00000
   0.00000 -73.58200   0.00000
   0.00000   0.00000  23.18900
  xxp yyp zzp -37.764679  72.6138077 -3.93316507
 LStereo_Flag,Lperspective_Flag 0 0
  Invert_Map_Flag,mu,mv,lh,lv 1 2 1 2 1
          367 atoms selected in sections     3 to      3
             101 of these atoms included in plotting
      323 bonds found
  END PLOT: Picture number     3
  Lpaper_Setting 0
 pltmapaxes

  38.73300   0.00001   0.00000
   0.00000 -73.58200   0.00000
   0.00000   0.00000  23.18900
  xxp yyp zzp -37.764679  72.6138153 -4.19274807
 LStereo_Flag,Lperspective_Flag 0 0
  Invert_Map_Flag,mu,mv,lh,lv 1 2 1 2 1
          340 atoms selected in sections     4 to      4
             101 of these atoms included in plotting
      291 bonds found
  END PLOT: Picture number     4
  Lpaper_Setting 0
 pltmapaxes

  38.73300   0.00001   0.00000
   0.00000 -73.58200   0.00000
   0.00000   0.00000  23.18900
  xxp yyp zzp -37.764679  72.6138153 -4.73433113
 LStereo_Flag,Lperspective_Flag 0 0
  Invert_Map_Flag,mu,mv,lh,lv 1 2 1 2 1
          362 atoms selected in sections     5 to      5
              74 of these atoms included in plotting
      297 bonds found
  END PLOT: Picture number     5
  Lpaper_Setting 0
 pltmapaxes

  38.73300   0.00001   0.00000
   0.00000 -73.58200   0.00000
   0.00000   0.00000  23.18900
  xxp yyp zzp -37.7646828  72.6138077 -4.83191586
 LStereo_Flag,Lperspective_Flag 0 0
  Invert_Map_Flag,mu,mv,lh,lv 1 2 1 2 1
          312 atoms selected in sections     6 to      6
              92 of these atoms included in plotting
      247 bonds found
  END PLOT: Picture number     6
  Lpaper_Setting 0
 pltmapaxes

  38.73300   0.00001   0.00000
   0.00000 -73.58200   0.00000
   0.00000   0.00000  23.18900
  xxp yyp zzp -37.7646828  72.6138077 -2.89949894
 LStereo_Flag,Lperspective_Flag 0 0
  Invert_Map_Flag,mu,mv,lh,lv 1 2 1 2 1
 Data Line----                                                                                                     
  END PLOT: Picture number     7

 N_PLUTO:   Normal Termination of npluto
Times: User:       0.1s System:    0.0s Elapsed:     0:00