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:
- Solvent flattening
- Histogram matching
- Multi-res modification
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
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
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******* *******************************
****** ********************************
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***** **********************************
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+ ************* **************************
+ *********** ***************+
+ ********** *************+
+ ********** ************+
+ *********** ************
+ ************ ***********
* ************* *********
*** *************** ********
***** ************************** ********
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USER EXTENSION SCHEME SELECTED
Extension is in steps of resolution only.
Approximate number of starting reflections 2045 of 2045
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
**********************************++++++++++++++++++++++++++++**
************************************ *
************************************* *
*************************************** +
***************** ******************** +
************** ******************** +
************* ************* *
*********** ************** **
********** ************** **********
******* ********************************
****** ********************************
***** *********************************
**** *********************************
** **********************************
* *************************************
+ ****************************************
+ ************ **************+
+ *********** *************+
+ *********** ************+
+ ************ ************+
+ ************ ************
* ************* **********
*** ************** *********
******************************** ********
******************************** ******
*********************************++++++++++++++++++++++++++*****
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
**********************************+++++++++++++++++++++++++++***
*********************************** **
************************************* *
**************************************** *
**************** ********************** *
************** ******************** *
************* **************** **
************ *************** ****
*********** *************** *********
******** *********************************
******* *********************************
***** *********************************
*** **********************************
** ***********************************
* *************************************
+ ************* ***************+
+ *********** **************+
+ *********** *************+
+ *********** ************+
+ ************ ***********+
+ *********** ************
* ************* **********
** ************** *********
***** *************** ********
******************************** ******
*********************************++++++++++++++++++++++++++*****
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
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