remarks file STRICTNCS.INP remarks Test strict non-crystallographic symmetry options: direct summation remarks and fft structure factor calculation and B factor derivatives, and remarks NCS non-bonded interactions. parameter @CNS_TOPPAR:protein.param {* read empirical potential *} {* parameter file *} nbonds {* this statement specifies *} atom cdie shift eps=1.0 e14fac=0.4 {* the nonbonded interaction *} cutnb=7.5 ctonnb=6.0 ctofnb=6.5 {* energy options. Note the *} nbxmod=5 vswitch {* reduced nonbonding cutoff *} end {* to save some CPU time *} end topology @CNS_TOPPAR:protein.top end segment name="1 " chain @CNS_TOPPAR:protein.link coordinates REMARK FILENAME="" REMARK Test for NCS options REMARK orthogonal coordinates x y z q b chain REMARK DATE:19-JUL-88 10:33:14 created by user: WEIS ATOM 1 CB ILE 1 16.575 51.694 9.912 1.00 12.52 1 ATOM 2 CG2 ILE 1 16.915 51.468 11.405 1.00 12.06 1 ATOM 3 CG1 ILE 1 17.760 52.539 9.317 1.00 13.55 1 ATOM 4 CD1 ILE 1 19.054 52.540 10.306 1.00 13.18 1 ATOM 5 C ILE 1 16.451 49.158 9.983 1.00 12.16 1 ATOM 6 O ILE 1 17.473 48.553 10.385 1.00 12.02 1 ATOM 7 HT1 ILE 1 14.551 50.333 8.433 1.00 0.00 1 ATOM 8 HT2 ILE 1 15.646 49.531 7.413 1.00 0.00 1 ATOM 9 N ILE 1 15.503 50.366 8.016 1.00 12.87 1 ATOM 10 HT3 ILE 1 15.600 51.228 7.442 1.00 0.00 1 ATOM 11 CA ILE 1 16.502 50.375 9.081 1.00 12.38 1 ATOM 12 N GLN 2 15.253 48.805 10.387 1.00 12.01 1 ATOM 13 H GLN 2 14.454 49.269 10.061 1.00 0.00 1 ATOM 14 CA GLN 2 15.145 47.681 11.354 1.00 11.88 1 ATOM 15 CB GLN 2 13.768 47.649 11.929 1.00 12.01 1 ATOM 16 CG GLN 2 13.503 46.487 12.850 1.00 12.41 1 ATOM 17 CD GLN 2 12.019 46.440 13.257 1.00 11.98 1 ATOM 18 OE1 GLN 2 11.506 45.337 13.322 1.00 12.25 1 ATOM 19 NE2 GLN 2 11.445 47.593 13.469 1.00 10.98 1 ATOM 20 HE21 GLN 2 11.958 48.422 13.366 1.00 0.00 1 ATOM 21 HE22 GLN 2 10.501 47.587 13.729 1.00 0.00 1 ATOM 22 C GLN 2 15.529 46.396 10.689 1.00 12.38 1 ATOM 23 O GLN 2 16.012 45.460 11.355 1.00 12.44 1 ATOM 24 N ASP 3 15.352 46.343 9.335 1.00 12.60 1 ATOM 25 H ASP 3 14.968 47.091 8.833 1.00 0.00 1 ATOM 26 CA ASP 3 15.783 45.062 8.658 1.00 12.09 1 ATOM 27 CB ASP 3 15.461 45.085 7.237 1.00 12.69 1 ATOM 28 CG ASP 3 15.077 43.858 6.471 1.00 13.59 1 ATOM 29 OD1 ASP 3 15.027 42.775 7.043 1.00 13.68 1 ATOM 30 OD2 ASP 3 14.898 44.077 5.187 1.00 14.71 1 ATOM 31 C ASP 3 17.302 44.956 8.921 1.00 11.76 1 ATOM 32 O ASP 3 17.779 43.865 9.189 1.00 11.93 1 ATOM 33 N LEU 4 17.977 46.097 8.839 1.00 11.15 1 ATOM 34 H LEU 4 17.508 46.931 8.630 1.00 0.00 1 ATOM 35 CA LEU 4 19.432 46.105 9.063 1.00 10.44 1 ATOM 36 CB LEU 4 20.007 47.363 8.508 1.00 10.00 1 ATOM 37 CG LEU 4 21.469 47.635 8.506 1.00 10.00 1 ATOM 38 CD1 LEU 4 22.230 46.543 7.777 1.00 10.00 1 ATOM 39 CD2 LEU 4 21.675 49.016 7.896 1.00 10.00 1 ATOM 40 C LEU 4 19.784 45.839 10.509 1.00 10.44 1 ATOM 41 O LEU 4 20.778 45.091 10.779 1.00 10.63 1 ATOM 42 N GLU 5 19.044 46.394 11.465 1.00 10.12 1 ATOM 43 H GLU 5 18.275 46.956 11.235 1.00 0.00 1 ATOM 44 CA GLU 5 19.402 46.149 12.893 1.00 10.00 1 ATOM 45 CB GLU 5 18.567 46.976 13.833 1.00 10.00 1 ATOM 46 CG GLU 5 18.784 48.464 13.664 1.00 10.44 1 ATOM 47 CD GLU 5 17.845 49.459 14.256 1.00 10.43 1 ATOM 48 OE1 GLU 5 16.663 49.313 14.295 1.00 10.08 1 ATOM 49 OE2 GLU 5 18.480 50.483 14.694 1.00 11.12 1 ATOM 50 C GLU 5 19.337 44.694 13.224 1.00 10.00 1 ATOM 51 O GLU 5 20.309 44.196 13.840 1.00 10.00 1 ATOM 52 N LYS 6 18.339 43.945 12.753 1.00 10.00 1 ATOM 53 H LYS 6 17.634 44.361 12.214 1.00 0.00 1 ATOM 54 CA LYS 6 18.283 42.500 13.034 1.00 10.00 1 ATOM 55 CB LYS 6 16.901 41.918 12.874 1.00 10.01 1 ATOM 56 CG LYS 6 15.884 43.026 12.562 1.00 10.58 1 ATOM 57 CD LYS 6 14.643 42.971 13.428 1.00 11.23 1 ATOM 58 CE LYS 6 13.819 41.725 13.074 1.00 11.83 1 ATOM 59 NZ LYS 6 12.451 42.245 12.663 1.00 13.48 1 ATOM 60 HZ1 LYS 6 12.552 42.878 11.844 1.00 0.00 1 ATOM 61 HZ2 LYS 6 12.026 42.768 13.455 1.00 0.00 1 ATOM 62 HZ3 LYS 6 11.838 41.444 12.409 1.00 0.00 1 ATOM 63 C LYS 6 19.276 41.720 12.188 1.00 10.00 1 ATOM 64 O LYS 6 19.806 40.727 12.689 1.00 10.00 1 ATOM 65 N TYR 7 19.639 42.083 10.950 1.00 10.00 1 ATOM 66 H TYR 7 19.251 42.878 10.529 1.00 0.00 1 ATOM 67 CA TYR 7 20.634 41.262 10.233 1.00 10.00 1 ATOM 68 CB TYR 7 20.656 41.586 8.781 1.00 10.00 1 ATOM 69 CG TYR 7 21.520 40.836 7.813 1.00 10.00 1 ATOM 70 CD1 TYR 7 22.574 41.517 7.205 1.00 10.00 1 ATOM 71 CE1 TYR 7 23.327 40.887 6.252 1.00 10.28 1 ATOM 72 CD2 TYR 7 21.304 39.546 7.399 1.00 10.00 1 ATOM 73 CE2 TYR 7 22.039 38.924 6.382 1.00 10.00 1 ATOM 74 CZ TYR 7 23.079 39.578 5.819 1.00 10.00 1 ATOM 75 OH TYR 7 23.864 39.032 4.867 1.00 10.00 1 ATOM 76 HH TYR 7 24.539 39.664 4.607 1.00 0.00 1 ATOM 77 C TYR 7 22.006 41.388 10.906 1.00 10.00 1 ATOM 78 O TYR 7 22.789 40.417 11.040 1.00 10.00 1 ATOM 79 N VAL 8 22.275 42.658 11.287 1.00 10.00 1 ATOM 80 H VAL 8 21.634 43.384 11.141 1.00 0.00 1 ATOM 81 CA VAL 8 23.577 42.896 11.932 1.00 10.29 1 ATOM 82 CB VAL 8 23.785 44.338 12.332 1.00 10.00 1 ATOM 83 CG1 VAL 8 24.788 44.389 13.475 1.00 10.00 1 ATOM 84 CG2 VAL 8 24.201 45.217 11.211 1.00 10.00 1 ATOM 85 C VAL 8 23.627 41.938 13.145 1.00 10.64 1 ATOM 86 O VAL 8 24.664 41.278 13.423 1.00 10.95 1 ATOM 87 N GLU 9 22.506 41.818 13.860 1.00 10.32 1 ATOM 88 H GLU 9 21.671 42.278 13.642 1.00 0.00 1 ATOM 89 CA GLU 9 22.669 40.904 15.029 1.00 10.31 1 ATOM 90 CB GLU 9 21.753 41.360 16.145 1.00 10.00 1 ATOM 91 CG GLU 9 22.511 42.122 17.293 1.00 10.09 1 ATOM 92 CD GLU 9 22.655 41.158 18.399 1.00 10.53 1 ATOM 93 OE1 GLU 9 23.446 41.080 19.291 1.00 11.15 1 ATOM 94 OE2 GLU 9 21.774 40.276 18.279 1.00 10.75 1 ATOM 95 C GLU 9 22.538 39.452 14.777 1.00 10.74 1 ATOM 96 O GLU 9 23.002 38.511 15.462 1.00 10.86 1 ATOM 97 OXT GLU 9 21.840 39.360 13.760 1.00 10.80 1 END end end coordinates REMARK FILENAME="" REMARK Test for NCS options REMARK orthogonal coordinates x y z q b chain REMARK DATE:19-JUL-88 10:33:14 created by user: WEIS ATOM 1 CB ILE 1 16.575 51.694 9.912 1.00 12.52 1 ATOM 2 CG2 ILE 1 16.915 51.468 11.405 1.00 12.06 1 ATOM 3 CG1 ILE 1 17.760 52.539 9.317 1.00 13.55 1 ATOM 4 CD1 ILE 1 19.054 52.540 10.306 1.00 13.18 1 ATOM 5 C ILE 1 16.451 49.158 9.983 1.00 12.16 1 ATOM 6 O ILE 1 17.473 48.553 10.385 1.00 12.02 1 ATOM 7 HT1 ILE 1 14.551 50.333 8.433 1.00 0.00 1 ATOM 8 HT2 ILE 1 15.646 49.531 7.413 1.00 0.00 1 ATOM 9 N ILE 1 15.503 50.366 8.016 1.00 12.87 1 ATOM 10 HT3 ILE 1 15.600 51.228 7.442 1.00 0.00 1 ATOM 11 CA ILE 1 16.502 50.375 9.081 1.00 12.38 1 ATOM 12 N GLN 2 15.253 48.805 10.387 1.00 12.01 1 ATOM 13 H GLN 2 14.454 49.269 10.061 1.00 0.00 1 ATOM 14 CA GLN 2 15.145 47.681 11.354 1.00 11.88 1 ATOM 15 CB GLN 2 13.768 47.649 11.929 1.00 12.01 1 ATOM 16 CG GLN 2 13.503 46.487 12.850 1.00 12.41 1 ATOM 17 CD GLN 2 12.019 46.440 13.257 1.00 11.98 1 ATOM 18 OE1 GLN 2 11.506 45.337 13.322 1.00 12.25 1 ATOM 19 NE2 GLN 2 11.445 47.593 13.469 1.00 10.98 1 ATOM 20 HE21 GLN 2 11.958 48.422 13.366 1.00 0.00 1 ATOM 21 HE22 GLN 2 10.501 47.587 13.729 1.00 0.00 1 ATOM 22 C GLN 2 15.529 46.396 10.689 1.00 12.38 1 ATOM 23 O GLN 2 16.012 45.460 11.355 1.00 12.44 1 ATOM 24 N ASP 3 15.352 46.343 9.335 1.00 12.60 1 ATOM 25 H ASP 3 14.968 47.091 8.833 1.00 0.00 1 ATOM 26 CA ASP 3 15.783 45.062 8.658 1.00 12.09 1 ATOM 27 CB ASP 3 15.461 45.085 7.237 1.00 12.69 1 ATOM 28 CG ASP 3 15.077 43.858 6.471 1.00 13.59 1 ATOM 29 OD1 ASP 3 15.027 42.775 7.043 1.00 13.68 1 ATOM 30 OD2 ASP 3 14.898 44.077 5.187 1.00 14.71 1 ATOM 31 C ASP 3 17.302 44.956 8.921 1.00 11.76 1 ATOM 32 O ASP 3 17.779 43.865 9.189 1.00 11.93 1 ATOM 33 N LEU 4 17.977 46.097 8.839 1.00 11.15 1 ATOM 34 H LEU 4 17.508 46.931 8.630 1.00 0.00 1 ATOM 35 CA LEU 4 19.432 46.105 9.063 1.00 10.44 1 ATOM 36 CB LEU 4 20.007 47.363 8.508 1.00 10.00 1 ATOM 37 CG LEU 4 21.469 47.635 8.506 1.00 10.00 1 ATOM 38 CD1 LEU 4 22.230 46.543 7.777 1.00 10.00 1 ATOM 39 CD2 LEU 4 21.675 49.016 7.896 1.00 10.00 1 ATOM 40 C LEU 4 19.784 45.839 10.509 1.00 10.44 1 ATOM 41 O LEU 4 20.778 45.091 10.779 1.00 10.63 1 ATOM 42 N GLU 5 19.044 46.394 11.465 1.00 10.12 1 ATOM 43 H GLU 5 18.275 46.956 11.235 1.00 0.00 1 ATOM 44 CA GLU 5 19.402 46.149 12.893 1.00 10.00 1 ATOM 45 CB GLU 5 18.567 46.976 13.833 1.00 10.00 1 ATOM 46 CG GLU 5 18.784 48.464 13.664 1.00 10.44 1 ATOM 47 CD GLU 5 17.845 49.459 14.256 1.00 10.43 1 ATOM 48 OE1 GLU 5 16.663 49.313 14.295 1.00 10.08 1 ATOM 49 OE2 GLU 5 18.480 50.483 14.694 1.00 11.12 1 ATOM 50 C GLU 5 19.337 44.694 13.224 1.00 10.00 1 ATOM 51 O GLU 5 20.309 44.196 13.840 1.00 10.00 1 ATOM 52 N LYS 6 18.339 43.945 12.753 1.00 10.00 1 ATOM 53 H LYS 6 17.634 44.361 12.214 1.00 0.00 1 ATOM 54 CA LYS 6 18.283 42.500 13.034 1.00 10.00 1 ATOM 55 CB LYS 6 16.901 41.918 12.874 1.00 10.01 1 ATOM 56 CG LYS 6 15.884 43.026 12.562 1.00 10.58 1 ATOM 57 CD LYS 6 14.643 42.971 13.428 1.00 11.23 1 ATOM 58 CE LYS 6 13.819 41.725 13.074 1.00 11.83 1 ATOM 59 NZ LYS 6 12.451 42.245 12.663 1.00 13.48 1 ATOM 60 HZ1 LYS 6 12.552 42.878 11.844 1.00 0.00 1 ATOM 61 HZ2 LYS 6 12.026 42.768 13.455 1.00 0.00 1 ATOM 62 HZ3 LYS 6 11.838 41.444 12.409 1.00 0.00 1 ATOM 63 C LYS 6 19.276 41.720 12.188 1.00 10.00 1 ATOM 64 O LYS 6 19.806 40.727 12.689 1.00 10.00 1 ATOM 65 N TYR 7 19.639 42.083 10.950 1.00 10.00 1 ATOM 66 H TYR 7 19.251 42.878 10.529 1.00 0.00 1 ATOM 67 CA TYR 7 20.634 41.262 10.233 1.00 10.00 1 ATOM 68 CB TYR 7 20.656 41.586 8.781 1.00 10.00 1 ATOM 69 CG TYR 7 21.520 40.836 7.813 1.00 10.00 1 ATOM 70 CD1 TYR 7 22.574 41.517 7.205 1.00 10.00 1 ATOM 71 CE1 TYR 7 23.327 40.887 6.252 1.00 10.28 1 ATOM 72 CD2 TYR 7 21.304 39.546 7.399 1.00 10.00 1 ATOM 73 CE2 TYR 7 22.039 38.924 6.382 1.00 10.00 1 ATOM 74 CZ TYR 7 23.079 39.578 5.819 1.00 10.00 1 ATOM 75 OH TYR 7 23.864 39.032 4.867 1.00 10.00 1 ATOM 76 HH TYR 7 24.539 39.664 4.607 1.00 0.00 1 ATOM 77 C TYR 7 22.006 41.388 10.906 1.00 10.00 1 ATOM 78 O TYR 7 22.789 40.417 11.040 1.00 10.00 1 ATOM 79 N VAL 8 22.275 42.658 11.287 1.00 10.00 1 ATOM 80 H VAL 8 21.634 43.384 11.141 1.00 0.00 1 ATOM 81 CA VAL 8 23.577 42.896 11.932 1.00 10.29 1 ATOM 82 CB VAL 8 23.785 44.338 12.332 1.00 10.00 1 ATOM 83 CG1 VAL 8 24.788 44.389 13.475 1.00 10.00 1 ATOM 84 CG2 VAL 8 24.201 45.217 11.211 1.00 10.00 1 ATOM 85 C VAL 8 23.627 41.938 13.145 1.00 10.64 1 ATOM 86 O VAL 8 24.664 41.278 13.423 1.00 10.95 1 ATOM 87 N GLU 9 22.506 41.818 13.860 1.00 10.32 1 ATOM 88 H GLU 9 21.671 42.278 13.642 1.00 0.00 1 ATOM 89 CA GLU 9 22.669 40.904 15.029 1.00 10.31 1 ATOM 90 CB GLU 9 21.753 41.360 16.145 1.00 10.00 1 ATOM 91 CG GLU 9 22.511 42.122 17.293 1.00 10.09 1 ATOM 92 CD GLU 9 22.655 41.158 18.399 1.00 10.53 1 ATOM 93 OE1 GLU 9 23.446 41.080 19.291 1.00 11.15 1 ATOM 94 OE2 GLU 9 21.774 40.276 18.279 1.00 10.75 1 ATOM 95 C GLU 9 22.538 39.452 14.777 1.00 10.74 1 ATOM 96 O GLU 9 23.002 38.511 15.462 1.00 10.86 1 ATOM 97 OXT GLU 9 21.840 39.360 13.760 1.00 10.80 1 END flags {* Turn on crystallographic residual and NCS *} {* non-bonded interactons. Note the use of *} {* the packing terms for NCS related *} {* interactions, as we use strict option *} include xref pvdw pele ? end xray declare name=fobs type=complex domain=reciprocal end declare name=fpart domain=reciprocal type=complex end declare name=fcalc domain=reciprocal type=complex end declare name=fom domain=reciprocal type=real end declare name=weight domain=reciprocal type=real end declare name=sigma domain=reciprocal type=real end declare name=test domain=reciprocal type=integer end evaluate ($lr=5.) evaluate ($hr=2) binresolution $lr $hr mapresolution $hr tselection=( $hr <= d <= $lr ) wa=8000. a=34. b=34. c=65. alpha=90.0 beta=90.0 gamma=90.0 {* unitcell *} symmetry=(x,y,z) {* symmetry operators for space group P41 *} symmetry=(-x,-y,z+1/2) {* notation is as in Int. Tables *} symmetry=(-y,x,z+1/4) symmetry=(y,-x,z+3/4) {* the following contains the atomic form factors. A 4-Gaussian *} {* approximation is used. Atoms are selected based on their *} {* chemical atom type. Note the use of wildcards in the selection *} SCATter ( chemical C* ) 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 SCATter ( chemical N* ) 12.2126 .005700 3.13220 9.89330 2.01250 28.9975 1.16630 .582600 -11.529 SCATter ( chemical O* ) 3.04850 13.2771 2.28680 5.70110 1.54630 .323900 .867000 32.9089 .250800 nrefl=10000 {* diffraction data *} reflection INDEx 1 0 17 FOBS= 77.943 INDEx 1 0 27 FOBS= 111.783 INDEx 1 1 17 FOBS= 123.709 INDEx 1 1 27 FOBS= 22.633 INDEx 1 2 17 FOBS= 227.909 INDEx 1 2 27 FOBS= 41.973 INDEx 1 3 16 FOBS= 158.284 INDEx 1 3 26 FOBS= 91.274 INDEx 1 4 15 FOBS= 77.510 INDEx 1 4 25 FOBS= 131.001 INDEx 1 5 12 FOBS= 200.092 INDEx 1 5 22 FOBS= 22.282 INDEx 1 6 6 FOBS= 14.319 INDEx 1 6 16 FOBS= 59.099 INDEx 1 6 26 FOBS= 100.325 INDEx 1 7 5 FOBS= 75.777 INDEx 1 7 15 FOBS= 39.577 INDEx 1 7 25 FOBS= 27.384 INDEx 1 8 5 FOBS= 144.747 INDEx 1 8 15 FOBS= 138.635 INDEx 1 8 25 FOBS= 51.357 INDEx 1 9 6 FOBS= 85.287 INDEx 1 9 16 FOBS= 29.626 INDEx 1 9 26 FOBS= 80.743 INDEx 1 10 8 FOBS= 112.107 INDEx 1 10 18 FOBS= 64.032 INDEx 1 11 1 FOBS= 133.670 INDEx 1 11 11 FOBS= 118.801 INDEx 1 11 21 FOBS= 104.387 INDEx 1 12 6 FOBS= 54.081 INDEx 1 12 16 FOBS= 1.577 INDEx 1 13 3 FOBS= 90.215 INDEx 1 13 13 FOBS= 87.883 INDEx 1 14 2 FOBS= 97.834 INDEx 1 14 12 FOBS= 63.294 INDEx 1 15 3 FOBS= 36.203 INDEx 1 15 13 FOBS= 99.969 INDEx 1 16 7 FOBS= 54.876 INDEx 2 0 19 FOBS= 179.182 INDEx 2 0 29 FOBS= 76.500 INDEx 2 1 19 FOBS= 140.302 INDEx 2 1 29 FOBS= 38.773 INDEx 2 2 18 FOBS= 175.739 INDEx 2 2 28 FOBS= 32.727 INDEx 2 3 17 FOBS= 32.148 INDEx 2 3 27 FOBS= 47.260 INDEx 2 4 15 FOBS= 91.576 INDEx 2 4 25 FOBS= 46.618 INDEx 2 5 11 FOBS= 139.528 INDEx 2 5 21 FOBS= 51.873 INDEx 2 6 5 FOBS= 74.560 INDEx 2 6 15 FOBS= 216.232 INDEx 2 6 25 FOBS= 97.023 INDEx 2 7 4 FOBS= 85.770 INDEx 2 7 14 FOBS= 135.181 INDEx 2 7 24 FOBS= 36.720 INDEx 2 8 4 FOBS= 79.350 INDEx 2 8 14 FOBS= 98.071 INDEx 2 8 24 FOBS= 31.667 INDEx 2 9 5 FOBS= 119.827 INDEx 2 9 15 FOBS= 93.322 INDEx 2 9 25 FOBS= 47.820 INDEx 2 10 7 FOBS= 118.225 INDEx 2 10 17 FOBS= 54.193 INDEx 2 11 0 FOBS= 35.693 INDEx 2 11 10 FOBS= 85.813 INDEx 2 11 20 FOBS= 84.444 INDEx 2 12 5 FOBS= 23.509 INDEx 2 12 15 FOBS= 38.872 INDEx 2 13 2 FOBS= 114.566 INDEx 2 13 12 FOBS= 70.688 INDEx 2 14 1 FOBS= 188.463 INDEx 2 14 11 FOBS= 86.108 INDEx 2 15 2 FOBS= 32.864 INDEx 2 15 12 FOBS= 125.250 INDEx 2 16 7 FOBS= 85.163 INDEx 3 0 18 FOBS= 114.746 INDEx 3 0 28 FOBS= 75.543 INDEx 3 1 18 FOBS= 39.746 INDEx 3 1 28 FOBS= 37.188 INDEx 3 2 18 FOBS= 100.654 INDEx 3 2 28 FOBS= 33.204 INDEx 3 3 17 FOBS= 222.482 INDEx 3 3 27 FOBS= 45.305 INDEx 3 4 14 FOBS= 138.870 INDEx 3 4 24 FOBS= 168.108 INDEx 3 5 9 FOBS= 100.628 INDEx 3 5 19 FOBS= 159.469 INDEx 3 5 29 FOBS= 41.510 INDEx 3 6 11 FOBS= 199.458 INDEx 3 6 21 FOBS= 78.141 INDEx 3 7 1 FOBS= 290.289 INDEx 3 7 11 FOBS= 260.908 INDEx 3 7 21 FOBS= 94.979 INDEx 3 8 1 FOBS= 266.385 INDEx 3 8 11 FOBS= 228.166 INDEx 3 8 21 FOBS= 69.979 INDEx 3 9 2 FOBS= 49.806 INDEx 3 9 12 FOBS= 32.246 INDEx 3 9 22 FOBS= 79.001 INDEx 3 10 5 FOBS= 83.262 INDEx 3 10 15 FOBS= 51.785 INDEx 3 10 25 FOBS= 24.192 INDEx 3 11 9 FOBS= 61.913 INDEx 3 11 19 FOBS= 6.815 INDEx 3 12 4 FOBS= 28.279 INDEx 3 12 14 FOBS= 125.744 INDEx 3 13 1 FOBS= 37.386 INDEx 3 13 11 FOBS= 47.732 INDEx 3 14 0 FOBS= 30.784 INDEx 3 14 10 FOBS= 70.644 INDEx 3 15 2 FOBS= 72.057 INDEx 3 15 12 FOBS= 28.503 INDEx 3 16 7 FOBS= 99.421 INDEx 4 0 18 FOBS= 39.164 INDEx 4 0 28 FOBS= 107.880 INDEx 4 1 17 FOBS= 100.697 INDEx 4 1 27 FOBS= 92.889 INDEx 4 2 15 FOBS= 76.688 INDEx 4 2 25 FOBS= 106.944 INDEx 4 3 12 FOBS= 73.922 INDEx 4 3 22 FOBS= 136.440 INDEx 4 4 8 FOBS= 240.635 INDEx 4 4 18 FOBS= 127.004 INDEx 4 4 28 FOBS= 4.938 INDEx 4 5 12 FOBS= 113.053 INDEx 4 5 22 FOBS= 22.788 INDEx 4 6 1 FOBS= 310.568 INDEx 4 6 11 FOBS= 78.400 INDEx 4 6 21 FOBS= 38.193 INDEx 4 7 1 FOBS= 213.674 INDEx 4 7 11 FOBS= 51.313 INDEx 4 7 21 FOBS= 152.796 INDEx 4 8 2 FOBS= 91.252 INDEx 4 8 12 FOBS= 134.857 INDEx 4 8 22 FOBS= 97.378 INDEx 4 9 4 FOBS= 176.533 INDEx 4 9 14 FOBS= 212.939 INDEx 4 9 24 FOBS= 54.119 INDEx 4 10 7 FOBS= 37.280 INDEx 4 10 17 FOBS= 30.636 INDEx 4 11 1 FOBS= 46.081 INDEx 4 11 11 FOBS= 23.330 INDEx 4 11 21 FOBS= 80.795 INDEx 4 12 7 FOBS= 97.381 INDEx 4 12 17 FOBS= 61.749 INDEx 4 13 5 FOBS= 94.859 INDEx 4 13 15 FOBS= 21.308 INDEx 4 14 5 FOBS= 61.698 INDEx 4 14 15 FOBS= 90.639 INDEx 4 15 8 FOBS= 54.790 INDEx 4 16 4 FOBS= 58.164 INDEx 5 0 15 FOBS= 121.405 INDEx 5 0 25 FOBS= 74.702 INDEx 5 1 12 FOBS= 184.889 INDEx 5 1 22 FOBS= 240.181 INDEx 5 2 8 FOBS= 192.206 INDEx 5 2 18 FOBS= 80.504 INDEx 5 2 28 FOBS= 23.792 INDEx 5 3 14 FOBS= 142.606 INDEx 5 3 24 FOBS= 3.781 INDEx 5 4 8 FOBS= 41.097 INDEx 5 4 18 FOBS= 39.419 INDEx 5 4 28 FOBS= 42.262 INDEx 5 5 7 FOBS= 108.929 INDEx 5 5 17 FOBS= 61.863 INDEx 5 5 27 FOBS= 98.942 INDEx 5 6 7 FOBS= 87.614 INDEx 5 6 17 FOBS= 83.049 INDEx 5 6 27 FOBS= 88.101 INDEx 5 7 8 FOBS= 11.626 INDEx 5 7 18 FOBS= 20.330 INDEx 5 7 28 FOBS= 18.981 INDEx 5 8 9 FOBS= 122.490 INDEx 5 8 19 FOBS= 78.066 INDEx 5 9 1 FOBS= 33.314 INDEx 5 9 11 FOBS= 94.137 INDEx 5 9 21 FOBS= 32.896 INDEx 5 10 5 FOBS= 60.246 INDEx 5 10 15 FOBS= 104.166 INDEx 5 11 0 FOBS= 55.732 INDEx 5 11 10 FOBS= 5.931 INDEx 5 11 20 FOBS= 29.417 INDEx 5 12 7 FOBS= 49.271 INDEx 5 12 17 FOBS= 74.100 INDEx 5 13 6 FOBS= 93.997 INDEx 5 13 16 FOBS= 41.558 INDEx 5 14 7 FOBS= 89.410 INDEx 5 15 1 FOBS= 39.402 INDEx 5 15 11 FOBS= 72.423 INDEx 6 0 10 FOBS= 124.575 INDEx 6 0 20 FOBS= 64.063 INDEx 6 0 30 FOBS= 23.825 INDEx 6 1 15 FOBS= 241.560 INDEx 6 1 25 FOBS= 112.004 INDEx 6 2 9 FOBS= 67.446 INDEx 6 2 19 FOBS= 57.631 INDEx 6 2 29 FOBS= 31.312 INDEx 6 3 11 FOBS= 133.227 INDEx 6 3 21 FOBS= 103.582 INDEx 6 4 1 FOBS= 113.203 INDEx 6 4 11 FOBS= 84.550 INDEx 6 4 21 FOBS= 50.967 INDEx 6 5 1 FOBS= 101.071 INDEx 6 5 11 FOBS= 118.456 INDEx 6 5 21 FOBS= 232.243 INDEx 6 6 2 FOBS= 145.583 INDEx 6 6 12 FOBS= 162.604 INDEx 6 6 22 FOBS= 29.964 INDEx 6 7 3 FOBS= 167.736 INDEx 6 7 13 FOBS= 155.127 INDEx 6 7 23 FOBS= 23.946 INDEx 6 8 5 FOBS= 117.574 INDEx 6 8 15 FOBS= 85.513 INDEx 6 8 25 FOBS= 71.923 INDEx 6 9 8 FOBS= 62.527 INDEx 6 9 18 FOBS= 66.904 INDEx 6 10 2 FOBS= 41.205 INDEx 6 10 12 FOBS= 131.797 INDEx 6 10 22 FOBS= 56.725 INDEx 6 11 8 FOBS= 19.634 INDEx 6 11 18 FOBS= 91.931 INDEx 6 12 6 FOBS= 82.933 INDEx 6 12 16 FOBS= 59.894 INDEx 6 13 6 FOBS= 21.695 INDEx 6 13 16 FOBS= 21.903 INDEx 6 14 8 FOBS= 69.333 INDEx 6 15 3 FOBS= 156.267 INDEx 7 0 2 FOBS= 87.551 INDEx 7 0 12 FOBS= 81.808 INDEx 7 0 22 FOBS= 145.509 INDEx 7 1 2 FOBS= 65.248 INDEx 7 1 12 FOBS= 16.699 INDEx 7 1 22 FOBS= 131.869 INDEx 7 2 2 FOBS= 313.791 INDEx 7 2 12 FOBS= 96.930 INDEx 7 2 22 FOBS= 84.979 INDEx 7 3 2 FOBS= 128.923 INDEx 7 3 12 FOBS= 115.205 INDEx 7 3 22 FOBS= 8.001 INDEx 7 4 2 FOBS= 182.714 INDEx 7 4 12 FOBS= 124.938 INDEx 7 4 22 FOBS= 115.690 INDEx 7 5 3 FOBS= 167.911 INDEx 7 5 13 FOBS= 102.044 INDEx 7 5 23 FOBS= 45.422 INDEx 7 6 4 FOBS= 137.819 INDEx 7 6 14 FOBS= 103.977 INDEx 7 6 24 FOBS= 90.049 INDEx 7 7 6 FOBS= 81.830 INDEx 7 7 16 FOBS= 73.785 INDEx 7 7 26 FOBS= 14.027 INDEx 7 8 9 FOBS= 112.856 INDEx 7 8 19 FOBS= 116.762 INDEx 7 9 3 FOBS= 87.775 INDEx 7 9 13 FOBS= 16.188 INDEx 7 9 23 FOBS= 48.496 INDEx 7 10 8 FOBS= 42.320 INDEx 7 10 18 FOBS= 79.664 INDEx 7 11 5 FOBS= 126.834 INDEx 7 11 15 FOBS= 146.607 INDEx 7 12 4 FOBS= 89.716 INDEx 7 12 14 FOBS= 43.926 INDEx 7 13 5 FOBS= 54.986 INDEx 7 13 15 FOBS= 105.660 INDEx 7 14 8 FOBS= 82.711 INDEx 7 15 5 FOBS= 9.046 INDEx 8 0 7 FOBS= 107.369 INDEx 8 0 17 FOBS= 67.122 INDEx 8 0 27 FOBS= 77.139 INDEx 8 1 8 FOBS= 145.665 INDEx 8 1 18 FOBS= 71.810 INDEx 8 1 28 FOBS= 98.400 INDEx 8 2 9 FOBS= 115.584 INDEx 8 2 19 FOBS= 141.696 INDEx 8 3 0 FOBS= 110.046 INDEx 8 3 10 FOBS= 54.335 INDEx 8 3 20 FOBS= 62.701 INDEx 8 4 1 FOBS= 141.539 INDEx 8 4 11 FOBS= 114.695 INDEx 8 4 21 FOBS= 21.426 INDEx 8 5 3 FOBS= 58.881 INDEx 8 5 13 FOBS= 51.325 INDEx 8 5 23 FOBS= 71.393 INDEx 8 6 5 FOBS= 262.655 INDEx 8 6 15 FOBS= 14.182 INDEx 8 6 25 FOBS= 11.184 INDEx 8 7 8 FOBS= 13.422 INDEx 8 7 18 FOBS= 104.409 INDEx 8 8 2 FOBS= 255.597 INDEx 8 8 12 FOBS= 46.978 INDEx 8 8 22 FOBS= 17.124 INDEx 8 9 7 FOBS= 112.087 INDEx 8 9 17 FOBS= 73.161 INDEx 8 10 4 FOBS= 125.329 INDEx 8 10 14 FOBS= 62.726 INDEx 8 11 2 FOBS= 59.714 INDEx 8 11 12 FOBS= 117.325 INDEx 8 12 2 FOBS= 48.820 INDEx 8 12 12 FOBS= 146.387 INDEx 8 13 4 FOBS= 63.289 INDEx 8 13 14 FOBS= 42.274 INDEx 8 14 9 FOBS= 29.587 INDEx 9 0 8 FOBS= 88.553 INDEx 9 0 18 FOBS= 36.506 INDEx 9 1 0 FOBS= 8.288 INDEx 9 1 10 FOBS= 263.422 INDEx 9 1 20 FOBS= 21.391 INDEx 9 2 2 FOBS= 110.876 INDEx 9 2 12 FOBS= 46.278 INDEx 9 2 22 FOBS= 118.015 INDEx 9 3 4 FOBS= 105.427 INDEx 9 3 14 FOBS= 131.288 INDEx 9 3 24 FOBS= 42.428 INDEx 9 4 7 FOBS= 38.751 INDEx 9 4 17 FOBS= 47.335 INDEx 9 5 0 FOBS= 58.305 INDEx 9 5 10 FOBS= 13.120 INDEx 9 5 20 FOBS= 30.762 INDEx 9 6 4 FOBS= 25.705 INDEx 9 6 14 FOBS= 79.804 INDEx 9 6 24 FOBS= 62.085 INDEx 9 7 8 FOBS= 70.952 INDEx 9 7 18 FOBS= 40.892 INDEx 9 8 3 FOBS= 147.979 INDEx 9 8 13 FOBS= 16.461 INDEx 9 9 0 FOBS= 13.847 INDEx 9 9 10 FOBS= 81.846 INDEx 9 9 20 FOBS= 30.590 INDEx 9 10 8 FOBS= 76.878 INDEx 9 10 18 FOBS= 19.778 INDEx 9 11 8 FOBS= 48.829 INDEx 9 12 0 FOBS= 13.724 INDEx 9 12 10 FOBS= 34.594 INDEx 9 13 4 FOBS= 47.005 INDEx 9 14 2 FOBS= 71.749 INDEx 10 0 5 FOBS= 129.296 INDEx 10 0 15 FOBS= 68.580 INDEx 10 0 25 FOBS= 17.765 INDEx 10 1 8 FOBS= 38.391 INDEx 10 1 18 FOBS= 102.664 INDEx 10 2 1 FOBS= 26.051 INDEx 10 2 11 FOBS= 2.620 INDEx 10 2 21 FOBS= 84.363 INDEx 10 3 4 FOBS= 71.558 INDEx 10 3 14 FOBS= 28.571 INDEx 10 3 24 FOBS= 40.970 INDEx 10 4 8 FOBS= 82.649 INDEx 10 4 18 FOBS= 91.172 INDEx 10 5 2 FOBS= 24.707 INDEx 10 5 12 FOBS= 25.841 INDEx 10 5 22 FOBS= 69.510 INDEx 10 6 7 FOBS= 48.435 INDEx 10 6 17 FOBS= 80.231 INDEx 10 7 3 FOBS= 33.920 INDEx 10 7 13 FOBS= 21.965 INDEx 10 8 0 FOBS= 128.707 INDEx 10 8 10 FOBS= 49.122 INDEx 10 8 20 FOBS= 17.552 INDEx 10 9 8 FOBS= 44.995 INDEx 10 9 18 FOBS= 61.139 INDEx 10 10 8 FOBS= 20.676 INDEx 10 10 18 FOBS= 50.096 INDEx 10 11 9 FOBS= 54.859 INDEx 10 12 3 FOBS= 39.741 INDEx 10 13 0 FOBS= 36.191 INDEx 11 0 1 FOBS= 109.458 INDEx 11 0 11 FOBS= 113.069 INDEx 11 0 21 FOBS= 62.163 INDEx 11 1 6 FOBS= 86.090 INDEx 11 1 16 FOBS= 156.814 INDEx 11 2 1 FOBS= 88.350 INDEx 11 2 11 FOBS= 201.607 INDEx 11 2 21 FOBS= 53.560 INDEx 11 3 6 FOBS= 108.972 INDEx 11 3 16 FOBS= 61.952 INDEx 11 4 1 FOBS= 127.729 INDEx 11 4 11 FOBS= 139.310 INDEx 11 4 21 FOBS= 29.541 INDEx 11 5 7 FOBS= 152.591 INDEx 11 5 17 FOBS= 164.078 INDEx 11 6 4 FOBS= 18.806 INDEx 11 6 14 FOBS= 63.282 INDEx 11 7 2 FOBS= 101.924 INDEx 11 7 12 FOBS= 45.288 INDEx 11 8 1 FOBS= 89.236 INDEx 11 8 11 FOBS= 74.500 INDEx 11 9 1 FOBS= 72.866 INDEx 11 9 11 FOBS= 44.386 INDEx 11 10 3 FOBS= 97.542 INDEx 11 10 13 FOBS= 60.702 INDEx 11 11 7 FOBS= 22.601 INDEx 11 12 3 FOBS= 52.049 INDEx 12 0 3 FOBS= 53.241 INDEx 12 0 13 FOBS= 158.803 INDEx 12 0 23 FOBS= 123.005 INDEx 12 1 9 FOBS= 66.338 INDEx 12 1 19 FOBS= 60.753 INDEx 12 2 6 FOBS= 93.971 INDEx 12 2 16 FOBS= 55.980 INDEx 12 3 3 FOBS= 96.320 INDEx 12 3 13 FOBS= 31.975 INDEx 12 4 0 FOBS= 28.425 INDEx 12 4 10 FOBS= 93.151 INDEx 12 4 20 FOBS= 7.408 INDEx 12 5 8 FOBS= 73.115 INDEx 12 5 18 FOBS= 120.460 INDEx 12 6 7 FOBS= 31.081 INDEx 12 6 17 FOBS= 16.204 INDEx 12 7 7 FOBS= 34.435 INDEx 12 7 17 FOBS= 60.623 INDEx 12 8 8 FOBS= 37.355 INDEx 12 9 0 FOBS= 59.995 INDEx 12 9 10 FOBS= 91.067 INDEx 12 10 4 FOBS= 62.811 INDEx 12 11 1 FOBS= 15.791 INDEx 12 12 1 FOBS= 10.890 INDEx 13 0 9 FOBS= 43.492 INDEx 13 0 19 FOBS= 74.942 INDEx 13 1 8 FOBS= 83.113 INDEx 13 1 18 FOBS= 64.044 INDEx 13 2 7 FOBS= 157.697 INDEx 13 2 17 FOBS= 37.037 INDEx 13 3 6 FOBS= 50.044 INDEx 13 3 16 FOBS= 88.868 INDEx 13 4 5 FOBS= 199.097 INDEx 13 4 15 FOBS= 54.217 INDEx 13 5 5 FOBS= 18.762 INDEx 13 5 15 FOBS= 96.402 INDEx 13 6 6 FOBS= 49.179 INDEx 13 6 16 FOBS= 29.987 INDEx 13 7 8 FOBS= 40.230 INDEx 13 8 1 FOBS= 20.537 INDEx 13 8 11 FOBS= 36.501 INDEx 13 9 6 FOBS= 15.801 INDEx 13 10 4 FOBS= 43.499 INDEx 14 0 5 FOBS= 75.776 INDEx 14 0 15 FOBS= 32.955 INDEx 14 1 6 FOBS= 160.195 INDEx 14 1 16 FOBS= 39.732 INDEx 14 2 7 FOBS= 98.489 INDEx 14 2 17 FOBS= 65.141 INDEx 14 3 8 FOBS= 83.238 INDEx 14 4 0 FOBS= 31.604 INDEx 14 4 10 FOBS= 55.850 INDEx 14 5 3 FOBS= 55.486 INDEx 14 5 13 FOBS= 8.848 INDEx 14 6 7 FOBS= 33.540 INDEx 14 7 2 FOBS= 65.731 INDEx 14 7 12 FOBS= 55.093 INDEx 14 8 9 FOBS= 50.525 INDEx 15 0 1 FOBS= 29.468 INDEx 15 0 11 FOBS= 6.904 INDEx 15 1 5 FOBS= 53.259 INDEx 15 1 15 FOBS= 33.500 INDEx 15 2 9 FOBS= 52.549 INDEx 15 3 4 FOBS= 74.505 INDEx 15 3 14 FOBS= 30.803 INDEx 15 4 9 FOBS= 42.905 INDEx 15 5 5 FOBS= 16.647 INDEx 15 6 3 FOBS= 41.780 INDEx 15 7 2 FOBS= 34.635 INDEx 16 0 4 FOBS= 84.463 INDEx 16 1 3 FOBS= 79.428 INDEx 16 2 2 FOBS= 70.205 INDEx 16 3 1 FOBS= 17.508 INDEx 16 4 1 FOBS= 29.616 INDEx 16 5 3 FOBS= 41.448 end do (fpart=0) ( all ) end ncs strict {* invoke strict non-crystallographic symmetry*} skew matrix= ( .7956571 -.5963627 -.1062134 ) ( .6057472 .7833304 .1395127 ) ( .0000000 -.1753427 .9845075 ) translation= ( 22.9266 49.46780 9.72152 ) end xncsrel matrix= (-.5 0. .866025) (0. 1. 0. ) (-.866025 0. -.5 ) translation= (0. 0. 0.) end xncsrel matrix= (-.5 0. -.866025) (0. 1. 0.) (.866025 0. -.5) translation= (0. 0. 0.) end ? end display $ncsop_1_1_1 $ncsop_1_1_2 $ncsop_1_1_3 $ncsop_1_1_4 display $ncsop_1_2_1 $ncsop_1_2_2 $ncsop_1_2_3 $ncsop_1_2_4 display $ncsop_1_3_1 $ncsop_1_3_2 $ncsop_1_3_3 $ncsop_1_3_4 display $ncsop_2_1_1 $ncsop_2_1_2 $ncsop_2_1_3 $ncsop_2_1_4 display $ncsop_2_2_1 $ncsop_2_2_2 $ncsop_2_2_3 $ncsop_2_2_4 display $ncsop_2_3_1 $ncsop_2_3_2 $ncsop_2_3_3 $ncsop_2_3_4 xray tolerance=0.05 method=direct {* test direct summation with strict NCS *} predict mode=reciprocal to=fcalc selection=( all ) atomselection=( not hydrogen ) end statistics (rvalue(fobs,fcalc+fpart)) (rvalue[overall](fobs,fcalc+fpart)) selection=( $hr <= d <= $lr ) output=OUTPUT end method=FFT {* now test the FFT method *} fft prime=5 avoid=2 memory=500000 {* this tells the FFT routine how much physical memory *} end {* is available, the number refers to DOUBLE COMPLEX *} {* words, the memory is allocated from the HEAP *} predict mode=reciprocal to=fcalc selection=( all ) atomselection=( not hydrogen ) end statistics (rvalue(fobs,fcalc+fpart)) (rvalue[overall](fobs,fcalc+fpart)) selection=( $hr <= d <= $lr ) output=OUTPUT end end {* test derivatives of energy and structure factor residual *} distance cutoff=3.0 end energy end test first select=(segid 1 and resid 7 and name oh) step=.01 tol=0.0 end parameter nbonds wmin=1.5 end end {* test self interaction of 8 cg2 *} igroup interaction=(resid 8 and name cg2)= (resid 8 and name cg2) end flags exclude xref end test first select=(segid 1 and resid 8 and name cg2) step=.01 tol=0.0 end {* do a quick minimization without x-ray terms *} minimize powell nstep=3 drop=40.0 end {* B-factor refinement * } do (b=12.) (all) do (b=0.) (hydrogen) xray predict mode=reciprocal to=fcalc selection=( all ) atomselection=( not hydrogen ) end statistics (rvalue(fobs,fcalc+fpart)) (rvalue[overall](fobs,fcalc+fpart)) selection=( $hr <= d <= $lr ) output=OUTPUT end optimize b-factors nstep=2 drop=10. bsigma=(all)=1.5 asigma=(all)=2.0 end end show element (x) (resid 8 and name c*) show element (y) (resid 8 and name c*) show element (z) (resid 8 and name c*) {*Compare some results with a strictly symmetric trimer without using*} {* the NCS options *} ncs strict init end {* First turn off the NCS *} structure reset end {* Scratch the current molecular structure *} segment name="1 " chain @CNS_TOPPAR:protein.link coordinates REMARK FILENAME="" REMARK Test for NCS options REMARK orthogonal coordinates x y z q b chain REMARK DATE:18-JUL-88 18:06:07 created by user: WEIS ATOM 1 CB ILE 1 16.575 21.694 9.912 1.00 12.52 1 ATOM 2 CG2 ILE 1 16.915 21.468 11.405 1.00 12.06 1 ATOM 3 CG1 ILE 1 17.760 22.539 9.317 1.00 13.55 1 ATOM 4 CD1 ILE 1 19.054 22.540 10.306 1.00 13.18 1 ATOM 5 C ILE 1 16.451 19.158 9.983 1.00 12.16 1 ATOM 6 O ILE 1 17.473 18.553 10.385 1.00 12.02 1 ATOM 7 HT1 ILE 1 14.551 20.333 8.433 1.00 0.00 1 ATOM 8 HT2 ILE 1 15.646 19.531 7.413 1.00 0.00 1 ATOM 9 N ILE 1 15.503 20.366 8.016 1.00 12.87 1 ATOM 10 HT3 ILE 1 15.600 21.228 7.442 1.00 0.00 1 ATOM 11 CA ILE 1 16.502 20.375 9.081 1.00 12.38 1 ATOM 12 N GLN 2 15.253 18.805 10.387 1.00 12.01 1 ATOM 13 H GLN 2 14.454 19.269 10.061 1.00 0.00 1 ATOM 14 CA GLN 2 15.145 17.681 11.354 1.00 11.88 1 ATOM 15 CB GLN 2 13.768 17.649 11.929 1.00 12.01 1 ATOM 16 CG GLN 2 13.503 16.487 12.850 1.00 12.41 1 ATOM 17 CD GLN 2 12.019 16.440 13.257 1.00 11.98 1 ATOM 18 OE1 GLN 2 11.506 15.337 13.322 1.00 12.25 1 ATOM 19 NE2 GLN 2 11.445 17.593 13.469 1.00 10.98 1 ATOM 20 HE21 GLN 2 11.958 18.422 13.366 1.00 0.00 1 ATOM 21 HE22 GLN 2 10.501 17.587 13.729 1.00 0.00 1 ATOM 22 C GLN 2 15.529 16.396 10.689 1.00 12.38 1 ATOM 23 O GLN 2 16.012 15.460 11.355 1.00 12.44 1 ATOM 24 N ASP 3 15.352 16.343 9.335 1.00 12.60 1 ATOM 25 H ASP 3 14.968 17.091 8.833 1.00 0.00 1 ATOM 26 CA ASP 3 15.783 15.062 8.658 1.00 12.09 1 ATOM 27 CB ASP 3 15.461 15.085 7.237 1.00 12.69 1 ATOM 28 CG ASP 3 15.077 13.858 6.471 1.00 13.59 1 ATOM 29 OD1 ASP 3 15.027 12.775 7.043 1.00 13.68 1 ATOM 30 OD2 ASP 3 14.898 14.077 5.187 1.00 14.71 1 ATOM 31 C ASP 3 17.302 14.956 8.921 1.00 11.76 1 ATOM 32 O ASP 3 17.779 13.865 9.189 1.00 11.93 1 ATOM 33 N LEU 4 17.977 16.097 8.839 1.00 11.15 1 ATOM 34 H LEU 4 17.508 16.931 8.630 1.00 0.00 1 ATOM 35 CA LEU 4 19.432 16.105 9.063 1.00 10.44 1 ATOM 36 CB LEU 4 20.007 17.363 8.508 1.00 10.00 1 ATOM 37 CG LEU 4 21.469 17.635 8.506 1.00 10.00 1 ATOM 38 CD1 LEU 4 22.230 16.543 7.777 1.00 10.00 1 ATOM 39 CD2 LEU 4 21.675 19.016 7.896 1.00 10.00 1 ATOM 40 C LEU 4 19.784 15.839 10.509 1.00 10.44 1 ATOM 41 O LEU 4 20.778 15.091 10.779 1.00 10.63 1 ATOM 42 N GLU 5 19.044 16.394 11.465 1.00 10.12 1 ATOM 43 H GLU 5 18.275 16.956 11.235 1.00 0.00 1 ATOM 44 CA GLU 5 19.402 16.149 12.893 1.00 10.00 1 ATOM 45 CB GLU 5 18.567 16.976 13.833 1.00 10.00 1 ATOM 46 CG GLU 5 18.784 18.464 13.664 1.00 10.44 1 ATOM 47 CD GLU 5 17.845 19.459 14.256 1.00 10.43 1 ATOM 48 OE1 GLU 5 16.663 19.313 14.295 1.00 10.08 1 ATOM 49 OE2 GLU 5 18.480 20.483 14.694 1.00 11.12 1 ATOM 50 C GLU 5 19.337 14.694 13.224 1.00 10.00 1 ATOM 51 O GLU 5 20.309 14.196 13.840 1.00 10.00 1 ATOM 52 N LYS 6 18.339 13.945 12.753 1.00 10.00 1 ATOM 53 H LYS 6 17.634 14.361 12.214 1.00 0.00 1 ATOM 54 CA LYS 6 18.283 12.500 13.034 1.00 10.00 1 ATOM 55 CB LYS 6 16.901 11.918 12.874 1.00 10.01 1 ATOM 56 CG LYS 6 15.884 13.026 12.562 1.00 10.58 1 ATOM 57 CD LYS 6 14.643 12.971 13.428 1.00 11.23 1 ATOM 58 CE LYS 6 13.819 11.725 13.074 1.00 11.83 1 ATOM 59 NZ LYS 6 12.451 12.245 12.663 1.00 13.48 1 ATOM 60 HZ1 LYS 6 12.552 12.878 11.844 1.00 0.00 1 ATOM 61 HZ2 LYS 6 12.026 12.768 13.455 1.00 0.00 1 ATOM 62 HZ3 LYS 6 11.838 11.444 12.409 1.00 0.00 1 ATOM 63 C LYS 6 19.276 11.720 12.188 1.00 10.00 1 ATOM 64 O LYS 6 19.806 10.727 12.689 1.00 10.00 1 ATOM 65 N TYR 7 19.639 12.083 10.950 1.00 10.00 1 ATOM 66 H TYR 7 19.251 12.878 10.529 1.00 0.00 1 ATOM 67 CA TYR 7 20.634 11.262 10.233 1.00 10.00 1 ATOM 68 CB TYR 7 20.656 11.586 8.781 1.00 10.00 1 ATOM 69 CG TYR 7 21.520 10.836 7.813 1.00 10.00 1 ATOM 70 CD1 TYR 7 22.574 11.517 7.205 1.00 10.00 1 ATOM 71 CE1 TYR 7 23.327 10.887 6.252 1.00 10.28 1 ATOM 72 CD2 TYR 7 21.304 9.546 7.399 1.00 10.00 1 ATOM 73 CE2 TYR 7 22.039 8.924 6.382 1.00 10.00 1 ATOM 74 CZ TYR 7 23.079 9.578 5.819 1.00 10.00 1 ATOM 75 OH TYR 7 23.864 9.032 4.867 1.00 10.00 1 ATOM 76 HH TYR 7 24.539 9.664 4.607 1.00 0.00 1 ATOM 77 C TYR 7 22.006 11.388 10.906 1.00 10.00 1 ATOM 78 O TYR 7 22.789 10.417 11.040 1.00 10.00 1 ATOM 79 N VAL 8 22.275 12.658 11.287 1.00 10.00 1 ATOM 80 H VAL 8 21.634 13.384 11.141 1.00 0.00 1 ATOM 81 CA VAL 8 23.577 12.896 11.932 1.00 10.29 1 ATOM 82 CB VAL 8 23.785 14.338 12.332 1.00 10.00 1 ATOM 83 CG1 VAL 8 24.788 14.389 13.475 1.00 10.00 1 ATOM 84 CG2 VAL 8 24.201 15.217 11.211 1.00 10.00 1 ATOM 85 C VAL 8 23.627 11.938 13.145 1.00 10.64 1 ATOM 86 O VAL 8 24.664 11.278 13.423 1.00 10.95 1 ATOM 87 N GLU 9 22.506 11.818 13.860 1.00 10.32 1 ATOM 88 H GLU 9 21.671 12.278 13.642 1.00 0.00 1 ATOM 89 CA GLU 9 22.669 10.904 15.029 1.00 10.31 1 ATOM 90 CB GLU 9 21.753 11.360 16.145 1.00 10.00 1 ATOM 91 CG GLU 9 22.511 12.122 17.293 1.00 10.09 1 ATOM 92 CD GLU 9 22.655 11.158 18.399 1.00 10.53 1 ATOM 93 OE1 GLU 9 23.446 11.080 19.291 1.00 11.15 1 ATOM 94 OE2 GLU 9 21.774 10.276 18.279 1.00 10.75 1 ATOM 95 C GLU 9 22.538 9.452 14.777 1.00 10.74 1 ATOM 96 O GLU 9 23.002 8.511 15.462 1.00 10.86 1 ATOM 97 OT GLU 9 21.840 9.360 13.760 1.00 10.80 1 end end end segment name="2 " chain @CNS_TOPPAR:protein.link coordinates ATOM 98 CB ILE 1 20.981 23.729 4.684 1.00 12.40 2 ATOM 99 CG2 ILE 1 20.343 22.336 4.266 1.00 11.57 2 ATOM 100 CG1 ILE 1 20.593 23.996 6.160 1.00 12.94 2 ATOM 101 CD1 ILE 1 20.090 22.547 6.772 1.00 13.39 2 ATOM 102 C ILE 1 23.078 22.770 3.726 1.00 11.95 2 ATOM 103 O ILE 1 23.348 21.719 4.310 1.00 11.88 2 ATOM 104 HT1 ILE 1 22.776 25.320 3.135 1.00 0.00 2 ATOM 105 HT2 ILE 1 24.086 25.157 4.203 1.00 0.00 2 ATOM 106 N ILE 1 23.049 25.160 4.126 1.00 12.98 2 ATOM 107 HT3 ILE 1 22.660 25.920 4.720 1.00 0.00 2 ATOM 108 CA ILE 1 22.520 23.866 4.578 1.00 12.10 2 ATOM 109 N GLN 2 23.136 23.032 2.430 1.00 11.64 2 ATOM 110 H GLN 2 22.907 23.916 2.076 1.00 0.00 2 ATOM 111 CA GLN 2 23.560 21.933 1.544 1.00 11.63 2 ATOM 112 CB GLN 2 23.200 22.193 0.106 1.00 11.73 2 ATOM 113 CG GLN 2 23.760 21.146 -0.874 1.00 12.16 2 ATOM 114 CD GLN 2 23.624 21.684 -2.275 1.00 12.30 2 ATOM 115 OE1 GLN 2 24.559 21.564 -3.033 1.00 12.73 2 ATOM 116 NE2 GLN 2 22.458 22.231 -2.542 1.00 12.07 2 ATOM 117 HE21 GLN 2 21.763 22.263 -1.852 1.00 0.00 2 ATOM 118 HE22 GLN 2 22.324 22.594 -3.441 1.00 0.00 2 ATOM 119 C GLN 2 25.042 21.666 1.812 1.00 11.76 2 ATOM 120 O GLN 2 25.497 20.502 1.664 1.00 11.88 2 ATOM 121 N ASP 3 25.781 22.689 2.224 1.00 11.39 2 ATOM 122 H ASP 3 25.402 23.584 2.345 1.00 0.00 2 ATOM 123 CA ASP 3 27.185 22.409 2.487 1.00 11.46 2 ATOM 124 CB ASP 3 27.935 23.603 2.817 1.00 12.12 2 ATOM 125 CG ASP 3 29.359 23.865 2.569 1.00 13.17 2 ATOM 126 OD1 ASP 3 30.079 22.974 2.087 1.00 14.03 2 ATOM 127 OD2 ASP 3 29.778 25.013 2.946 1.00 13.74 2 ATOM 128 C ASP 3 27.203 21.355 3.607 1.00 11.82 2 ATOM 129 O ASP 3 28.046 20.422 3.674 1.00 12.37 2 ATOM 130 N LEU 4 26.289 21.503 4.558 1.00 11.50 2 ATOM 131 H LEU 4 25.649 22.243 4.508 1.00 0.00 2 ATOM 132 CA LEU 4 26.232 20.554 5.695 1.00 11.00 2 ATOM 133 CB LEU 4 25.421 21.184 6.787 1.00 10.60 2 ATOM 134 CG LEU 4 25.247 20.451 8.118 1.00 10.18 2 ATOM 135 CD1 LEU 4 26.562 20.070 8.750 1.00 10.00 2 ATOM 136 CD2 LEU 4 24.499 21.490 8.989 1.00 10.00 2 ATOM 137 C LEU 4 25.714 19.193 5.277 1.00 10.79 2 ATOM 138 O LEU 4 26.229 18.184 5.796 1.00 11.01 2 ATOM 139 N GLU 5 24.737 19.155 4.380 1.00 10.59 2 ATOM 140 H GLU 5 24.364 19.982 4.011 1.00 0.00 2 ATOM 141 CA GLU 5 24.215 17.814 3.942 1.00 10.30 2 ATOM 142 CB GLU 5 22.963 17.948 3.106 1.00 10.27 2 ATOM 143 CG GLU 5 21.813 18.582 3.859 1.00 10.36 2 ATOM 144 CD GLU 5 20.661 19.112 3.089 1.00 10.87 2 ATOM 145 OE1 GLU 5 20.775 19.651 1.998 1.00 10.59 2 ATOM 146 OE2 GLU 5 19.547 18.949 3.703 1.00 11.68 2 ATOM 147 C GLU 5 25.297 17.020 3.263 1.00 10.05 2 ATOM 148 O GLU 5 25.354 15.845 3.605 1.00 10.00 2 ATOM 149 N LYS 6 26.158 17.614 2.450 1.00 10.00 2 ATOM 150 H LYS 6 26.071 18.574 2.271 1.00 0.00 2 ATOM 151 CA LYS 6 27.244 16.852 1.811 1.00 10.00 2 ATOM 152 CB LYS 6 27.746 17.482 0.551 1.00 10.00 2 ATOM 153 CG LYS 6 26.879 18.660 0.170 1.00 10.12 2 ATOM 154 CD LYS 6 26.447 18.697 -1.253 1.00 10.98 2 ATOM 155 CE LYS 6 27.661 18.874 -2.157 1.00 11.92 2 ATOM 156 NZ LYS 6 27.381 20.106 -3.031 1.00 13.65 2 ATOM 157 HZ1 LYS 6 27.247 20.939 -2.423 1.00 0.00 2 ATOM 158 HZ2 LYS 6 26.521 19.944 -3.593 1.00 0.00 2 ATOM 159 HZ3 LYS 6 28.186 20.268 -3.669 1.00 0.00 2 ATOM 160 C LYS 6 28.383 16.565 2.762 1.00 10.00 2 ATOM 161 O LYS 6 28.973 15.449 2.697 1.00 10.00 2 ATOM 162 N TYR 7 28.656 17.449 3.728 1.00 10.07 2 ATOM 163 H TYR 7 28.171 18.298 3.794 1.00 0.00 2 ATOM 164 CA TYR 7 29.738 17.087 4.708 1.00 10.03 2 ATOM 165 CB TYR 7 30.258 18.222 5.479 1.00 10.00 2 ATOM 166 CG TYR 7 31.442 18.140 6.360 1.00 10.00 2 ATOM 167 CD1 TYR 7 31.207 18.289 7.725 1.00 10.00 2 ATOM 168 CE1 TYR 7 32.251 18.349 8.617 1.00 10.00 2 ATOM 169 CD2 TYR 7 32.750 18.025 5.978 1.00 10.00 2 ATOM 170 CE2 TYR 7 33.832 18.046 6.881 1.00 10.00 2 ATOM 171 CZ TYR 7 33.582 18.222 8.210 1.00 10.00 2 ATOM 172 OH TYR 7 34.491 18.211 9.187 1.00 10.00 2 ATOM 173 HH TYR 7 35.362 18.059 8.813 1.00 0.00 2 ATOM 174 C TYR 7 29.319 15.916 5.601 1.00 10.06 2 ATOM 175 O TYR 7 30.145 14.982 5.835 1.00 10.26 2 ATOM 176 N VAL 8 28.069 15.952 6.069 1.00 10.00 2 ATOM 177 H VAL 8 27.474 16.702 5.860 1.00 0.00 2 ATOM 178 CA VAL 8 27.614 14.838 6.904 1.00 10.00 2 ATOM 179 CB VAL 8 26.215 15.022 7.382 1.00 10.00 2 ATOM 180 CG1 VAL 8 25.534 13.690 7.671 1.00 10.00 2 ATOM 181 CG2 VAL 8 26.067 15.995 8.499 1.00 10.00 2 ATOM 182 C VAL 8 27.809 13.535 6.128 1.00 10.00 2 ATOM 183 O VAL 8 28.253 12.536 6.773 1.00 10.00 2 ATOM 184 N GLU 9 27.573 13.577 4.818 1.00 10.00 2 ATOM 185 H GLU 9 27.329 14.413 4.369 1.00 0.00 2 ATOM 186 CA GLU 9 27.696 12.308 4.072 1.00 10.00 2 ATOM 187 CB GLU 9 26.685 12.199 2.998 1.00 10.00 2 ATOM 188 CG GLU 9 25.488 11.244 3.411 1.00 10.00 2 ATOM 189 CD GLU 9 25.720 9.940 2.726 1.00 10.39 2 ATOM 190 OE1 GLU 9 25.303 8.868 3.045 1.00 10.48 2 ATOM 191 OE2 GLU 9 26.505 10.177 1.713 1.00 10.83 2 ATOM 192 C GLU 9 29.046 11.980 3.616 1.00 10.15 2 ATOM 193 O GLU 9 29.457 10.792 3.536 1.00 10.14 2 ATOM 194 OT GLU 9 29.640 12.970 3.230 1.00 10.10 2 END end end segment name="3 " chain @CNS_TOPPAR:protein.link coordinates ATOM 195 CB ILE 1 21.904 26.165 11.321 1.00 12.12 3 ATOM 196 CG2 ILE 1 23.320 26.231 10.618 1.00 12.69 3 ATOM 197 CG1 ILE 1 20.959 25.347 10.382 1.00 12.62 3 ATOM 198 CD1 ILE 1 21.801 24.562 9.271 1.00 13.12 3 ATOM 199 C ILE 1 23.361 25.233 13.194 1.00 12.00 3 ATOM 200 O ILE 1 23.981 24.181 12.906 1.00 11.97 3 ATOM 201 HT1 ILE 1 21.451 26.881 14.027 1.00 0.00 3 ATOM 202 HT2 ILE 1 21.031 25.296 14.469 1.00 0.00 3 ATOM 203 N ILE 1 21.085 25.972 13.680 1.00 12.55 3 ATOM 204 HT3 ILE 1 20.136 26.111 13.278 1.00 0.00 3 ATOM 205 CA ILE 1 21.958 25.460 12.674 1.00 12.07 3 ATOM 206 N GLN 2 23.861 26.218 13.894 1.00 11.72 3 ATOM 207 H GLN 2 23.313 27.003 14.103 1.00 0.00 3 ATOM 208 CA GLN 2 25.259 26.138 14.368 1.00 11.80 3 ATOM 209 CB GLN 2 25.745 27.458 14.828 1.00 11.81 3 ATOM 210 CG GLN 2 27.110 27.394 15.473 1.00 12.51 3 ATOM 211 CD GLN 2 27.400 28.767 16.105 1.00 12.92 3 ATOM 212 OE1 GLN 2 27.961 28.691 17.202 1.00 13.41 3 ATOM 213 NE2 GLN 2 27.016 29.863 15.427 1.00 12.17 3 ATOM 214 HE21 GLN 2 26.568 29.771 14.560 1.00 0.00 3 ATOM 215 HE22 GLN 2 27.203 30.734 15.833 1.00 0.00 3 ATOM 216 C GLN 2 25.445 25.047 15.397 1.00 11.99 3 ATOM 217 O GLN 2 26.546 24.458 15.451 1.00 12.03 3 ATOM 218 N ASP 3 24.385 24.717 16.154 1.00 11.89 3 ATOM 219 H ASP 3 23.536 25.197 16.054 1.00 0.00 3 ATOM 220 CA ASP 3 24.513 23.624 17.137 1.00 11.37 3 ATOM 221 CB ASP 3 23.356 23.463 17.966 1.00 11.93 3 ATOM 222 CG ASP 3 23.345 22.968 19.358 1.00 12.92 3 ATOM 223 OD1 ASP 3 24.436 22.642 19.891 1.00 13.11 3 ATOM 224 OD2 ASP 3 22.174 22.858 19.911 1.00 13.19 3 ATOM 225 C ASP 3 24.791 22.357 16.322 1.00 11.32 3 ATOM 226 O ASP 3 25.589 21.555 16.816 1.00 11.61 3 ATOM 227 N LEU 4 24.166 22.228 15.166 1.00 10.99 3 ATOM 228 H LEU 4 23.535 22.924 14.888 1.00 0.00 3 ATOM 229 CA LEU 4 24.390 21.056 14.270 1.00 10.53 3 ATOM 230 CB LEU 4 23.290 20.993 13.269 1.00 10.00 3 ATOM 231 CG LEU 4 23.127 19.832 12.371 1.00 10.00 3 ATOM 232 CD1 LEU 4 23.174 18.548 13.168 1.00 10.00 3 ATOM 233 CD2 LEU 4 21.790 20.005 11.670 1.00 10.00 3 ATOM 234 C LEU 4 25.768 21.094 13.618 1.00 10.44 3 ATOM 235 O LEU 4 26.431 20.044 13.615 1.00 10.61 3 ATOM 236 N GLU 5 26.233 22.247 13.142 1.00 10.13 3 ATOM 237 H GLU 5 25.688 23.059 13.203 1.00 0.00 3 ATOM 238 CA GLU 5 27.562 22.299 12.526 1.00 10.00 3 ATOM 239 CB GLU 5 27.818 23.627 11.893 1.00 10.00 3 ATOM 240 CG GLU 5 26.862 24.032 10.825 1.00 10.00 3 ATOM 241 CD GLU 5 26.800 25.450 10.373 1.00 10.26 3 ATOM 242 OE1 GLU 5 26.882 26.353 11.150 1.00 10.17 3 ATOM 243 OE2 GLU 5 26.649 25.622 9.123 1.00 11.02 3 ATOM 244 C GLU 5 28.646 21.838 13.495 1.00 10.00 3 ATOM 245 O GLU 5 29.531 21.037 13.069 1.00 10.00 3 ATOM 246 N LYS 6 28.597 22.185 14.764 1.00 10.00 3 ATOM 247 H LYS 6 27.863 22.758 15.068 1.00 0.00 3 ATOM 248 CA LYS 6 29.583 21.754 15.725 1.00 10.00 3 ATOM 249 CB LYS 6 29.656 22.652 16.946 1.00 10.00 3 ATOM 250 CG LYS 6 28.904 23.900 16.775 1.00 10.00 3 ATOM 251 CD LYS 6 29.601 25.199 17.045 1.00 10.56 3 ATOM 252 CE LYS 6 29.919 25.326 18.498 1.00 11.67 3 ATOM 253 NZ LYS 6 29.315 26.584 19.073 1.00 13.01 3 ATOM 254 HZ1 LYS 6 28.282 26.557 18.958 1.00 0.00 3 ATOM 255 HZ2 LYS 6 29.698 27.412 18.573 1.00 0.00 3 ATOM 256 HZ3 LYS 6 29.550 26.651 20.084 1.00 0.00 3 ATOM 257 C LYS 6 29.389 20.322 16.156 1.00 10.00 3 ATOM 258 O LYS 6 30.423 19.663 16.420 1.00 10.00 3 ATOM 259 N TYR 7 28.168 19.796 16.213 1.00 10.00 3 ATOM 260 H TYR 7 27.384 20.337 15.985 1.00 0.00 3 ATOM 261 CA TYR 7 28.008 18.371 16.629 1.00 10.00 3 ATOM 262 CB TYR 7 26.644 18.061 17.114 1.00 10.00 3 ATOM 263 CG TYR 7 26.245 16.740 17.646 1.00 10.00 3 ATOM 264 CD1 TYR 7 25.467 15.925 16.857 1.00 10.04 3 ATOM 265 CE1 TYR 7 25.006 14.696 17.306 1.00 10.44 3 ATOM 266 CD2 TYR 7 26.533 16.217 18.876 1.00 10.00 3 ATOM 267 CE2 TYR 7 26.144 15.002 19.369 1.00 10.00 3 ATOM 268 CZ TYR 7 25.371 14.223 18.580 1.00 10.00 3 ATOM 269 OH TYR 7 24.878 13.025 18.884 1.00 10.00 3 ATOM 270 HH TYR 7 25.155 12.780 19.770 1.00 0.00 3 ATOM 271 C TYR 7 28.486 17.448 15.517 1.00 10.00 3 ATOM 272 O TYR 7 29.177 16.464 15.827 1.00 10.00 3 ATOM 273 N VAL 8 28.171 17.787 14.268 1.00 10.00 3 ATOM 274 H VAL 8 27.608 18.572 14.104 1.00 0.00 3 ATOM 275 CA VAL 8 28.665 16.988 13.130 1.00 10.00 3 ATOM 276 CB VAL 8 28.215 17.645 11.820 1.00 10.00 3 ATOM 277 CG1 VAL 8 29.202 17.260 10.738 1.00 10.00 3 ATOM 278 CG2 VAL 8 26.809 17.306 11.485 1.00 10.00 3 ATOM 279 C VAL 8 30.194 16.913 13.246 1.00 10.00 3 ATOM 280 O VAL 8 30.783 15.871 13.025 1.00 10.00 3 ATOM 281 N GLU 9 30.877 18.019 13.598 1.00 10.02 3 ATOM 282 H GLU 9 30.394 18.849 13.792 1.00 0.00 3 ATOM 283 CA GLU 9 32.327 17.986 13.691 1.00 10.00 3 ATOM 284 CB GLU 9 32.950 19.342 13.381 1.00 10.00 3 ATOM 285 CG GLU 9 33.542 19.319 11.921 1.00 10.46 3 ATOM 286 CD GLU 9 35.014 19.121 11.986 1.00 10.64 3 ATOM 287 OE1 GLU 9 35.767 18.690 11.186 1.00 11.13 3 ATOM 288 OE2 GLU 9 35.304 19.517 13.149 1.00 11.07 3 ATOM 289 C GLU 9 32.871 17.418 14.926 1.00 10.04 3 ATOM 290 O GLU 9 33.964 16.841 14.943 1.00 10.00 3 ATOM 291 OT GLU 9 32.050 17.680 15.750 1.00 10.00 3 END end end do (name="O") (name=O ) do (name="OT") (name=OXT) do (name="CD1") (name=CD and resname ILE) coordinates REMARK FILENAME="" REMARK Test for NCS options REMARK orthogonal coordinates x y z q b chain REMARK DATE:18-JUL-88 18:06:07 created by user: WEIS ATOM 1 CB ILE 1 16.575 21.694 9.912 1.00 12.52 1 ATOM 2 CG2 ILE 1 16.915 21.468 11.405 1.00 12.06 1 ATOM 3 CG1 ILE 1 17.760 22.539 9.317 1.00 13.55 1 ATOM 4 CD1 ILE 1 19.054 22.540 10.306 1.00 13.18 1 ATOM 5 C ILE 1 16.451 19.158 9.983 1.00 12.16 1 ATOM 6 O ILE 1 17.473 18.553 10.385 1.00 12.02 1 ATOM 7 HT1 ILE 1 14.551 20.333 8.433 1.00 0.00 1 ATOM 8 HT2 ILE 1 15.646 19.531 7.413 1.00 0.00 1 ATOM 9 N ILE 1 15.503 20.366 8.016 1.00 12.87 1 ATOM 10 HT3 ILE 1 15.600 21.228 7.442 1.00 0.00 1 ATOM 11 CA ILE 1 16.502 20.375 9.081 1.00 12.38 1 ATOM 12 N GLN 2 15.253 18.805 10.387 1.00 12.01 1 ATOM 13 H GLN 2 14.454 19.269 10.061 1.00 0.00 1 ATOM 14 CA GLN 2 15.145 17.681 11.354 1.00 11.88 1 ATOM 15 CB GLN 2 13.768 17.649 11.929 1.00 12.01 1 ATOM 16 CG GLN 2 13.503 16.487 12.850 1.00 12.41 1 ATOM 17 CD GLN 2 12.019 16.440 13.257 1.00 11.98 1 ATOM 18 OE1 GLN 2 11.506 15.337 13.322 1.00 12.25 1 ATOM 19 NE2 GLN 2 11.445 17.593 13.469 1.00 10.98 1 ATOM 20 HE21 GLN 2 11.958 18.422 13.366 1.00 0.00 1 ATOM 21 HE22 GLN 2 10.501 17.587 13.729 1.00 0.00 1 ATOM 22 C GLN 2 15.529 16.396 10.689 1.00 12.38 1 ATOM 23 O GLN 2 16.012 15.460 11.355 1.00 12.44 1 ATOM 24 N ASP 3 15.352 16.343 9.335 1.00 12.60 1 ATOM 25 H ASP 3 14.968 17.091 8.833 1.00 0.00 1 ATOM 26 CA ASP 3 15.783 15.062 8.658 1.00 12.09 1 ATOM 27 CB ASP 3 15.461 15.085 7.237 1.00 12.69 1 ATOM 28 CG ASP 3 15.077 13.858 6.471 1.00 13.59 1 ATOM 29 OD1 ASP 3 15.027 12.775 7.043 1.00 13.68 1 ATOM 30 OD2 ASP 3 14.898 14.077 5.187 1.00 14.71 1 ATOM 31 C ASP 3 17.302 14.956 8.921 1.00 11.76 1 ATOM 32 O ASP 3 17.779 13.865 9.189 1.00 11.93 1 ATOM 33 N LEU 4 17.977 16.097 8.839 1.00 11.15 1 ATOM 34 H LEU 4 17.508 16.931 8.630 1.00 0.00 1 ATOM 35 CA LEU 4 19.432 16.105 9.063 1.00 10.44 1 ATOM 36 CB LEU 4 20.007 17.363 8.508 1.00 10.00 1 ATOM 37 CG LEU 4 21.469 17.635 8.506 1.00 10.00 1 ATOM 38 CD1 LEU 4 22.230 16.543 7.777 1.00 10.00 1 ATOM 39 CD2 LEU 4 21.675 19.016 7.896 1.00 10.00 1 ATOM 40 C LEU 4 19.784 15.839 10.509 1.00 10.44 1 ATOM 41 O LEU 4 20.778 15.091 10.779 1.00 10.63 1 ATOM 42 N GLU 5 19.044 16.394 11.465 1.00 10.12 1 ATOM 43 H GLU 5 18.275 16.956 11.235 1.00 0.00 1 ATOM 44 CA GLU 5 19.402 16.149 12.893 1.00 10.00 1 ATOM 45 CB GLU 5 18.567 16.976 13.833 1.00 10.00 1 ATOM 46 CG GLU 5 18.784 18.464 13.664 1.00 10.44 1 ATOM 47 CD GLU 5 17.845 19.459 14.256 1.00 10.43 1 ATOM 48 OE1 GLU 5 16.663 19.313 14.295 1.00 10.08 1 ATOM 49 OE2 GLU 5 18.480 20.483 14.694 1.00 11.12 1 ATOM 50 C GLU 5 19.337 14.694 13.224 1.00 10.00 1 ATOM 51 O GLU 5 20.309 14.196 13.840 1.00 10.00 1 ATOM 52 N LYS 6 18.339 13.945 12.753 1.00 10.00 1 ATOM 53 H LYS 6 17.634 14.361 12.214 1.00 0.00 1 ATOM 54 CA LYS 6 18.283 12.500 13.034 1.00 10.00 1 ATOM 55 CB LYS 6 16.901 11.918 12.874 1.00 10.01 1 ATOM 56 CG LYS 6 15.884 13.026 12.562 1.00 10.58 1 ATOM 57 CD LYS 6 14.643 12.971 13.428 1.00 11.23 1 ATOM 58 CE LYS 6 13.819 11.725 13.074 1.00 11.83 1 ATOM 59 NZ LYS 6 12.451 12.245 12.663 1.00 13.48 1 ATOM 60 HZ1 LYS 6 12.552 12.878 11.844 1.00 0.00 1 ATOM 61 HZ2 LYS 6 12.026 12.768 13.455 1.00 0.00 1 ATOM 62 HZ3 LYS 6 11.838 11.444 12.409 1.00 0.00 1 ATOM 63 C LYS 6 19.276 11.720 12.188 1.00 10.00 1 ATOM 64 O LYS 6 19.806 10.727 12.689 1.00 10.00 1 ATOM 65 N TYR 7 19.639 12.083 10.950 1.00 10.00 1 ATOM 66 H TYR 7 19.251 12.878 10.529 1.00 0.00 1 ATOM 67 CA TYR 7 20.634 11.262 10.233 1.00 10.00 1 ATOM 68 CB TYR 7 20.656 11.586 8.781 1.00 10.00 1 ATOM 69 CG TYR 7 21.520 10.836 7.813 1.00 10.00 1 ATOM 70 CD1 TYR 7 22.574 11.517 7.205 1.00 10.00 1 ATOM 71 CE1 TYR 7 23.327 10.887 6.252 1.00 10.28 1 ATOM 72 CD2 TYR 7 21.304 9.546 7.399 1.00 10.00 1 ATOM 73 CE2 TYR 7 22.039 8.924 6.382 1.00 10.00 1 ATOM 74 CZ TYR 7 23.079 9.578 5.819 1.00 10.00 1 ATOM 75 OH TYR 7 23.864 9.032 4.867 1.00 10.00 1 ATOM 76 HH TYR 7 24.539 9.664 4.607 1.00 0.00 1 ATOM 77 C TYR 7 22.006 11.388 10.906 1.00 10.00 1 ATOM 78 O TYR 7 22.789 10.417 11.040 1.00 10.00 1 ATOM 79 N VAL 8 22.275 12.658 11.287 1.00 10.00 1 ATOM 80 H VAL 8 21.634 13.384 11.141 1.00 0.00 1 ATOM 81 CA VAL 8 23.577 12.896 11.932 1.00 10.29 1 ATOM 82 CB VAL 8 23.785 14.338 12.332 1.00 10.00 1 ATOM 83 CG1 VAL 8 24.788 14.389 13.475 1.00 10.00 1 ATOM 84 CG2 VAL 8 24.201 15.217 11.211 1.00 10.00 1 ATOM 85 C VAL 8 23.627 11.938 13.145 1.00 10.64 1 ATOM 86 O VAL 8 24.664 11.278 13.423 1.00 10.95 1 ATOM 87 N GLU 9 22.506 11.818 13.860 1.00 10.32 1 ATOM 88 H GLU 9 21.671 12.278 13.642 1.00 0.00 1 ATOM 89 CA GLU 9 22.669 10.904 15.029 1.00 10.31 1 ATOM 90 CB GLU 9 21.753 11.360 16.145 1.00 10.00 1 ATOM 91 CG GLU 9 22.511 12.122 17.293 1.00 10.09 1 ATOM 92 CD GLU 9 22.655 11.158 18.399 1.00 10.53 1 ATOM 93 OE1 GLU 9 23.446 11.080 19.291 1.00 11.15 1 ATOM 94 OE2 GLU 9 21.774 10.276 18.279 1.00 10.75 1 ATOM 95 C GLU 9 22.538 9.452 14.777 1.00 10.74 1 ATOM 96 O GLU 9 23.002 8.511 15.462 1.00 10.86 1 ATOM 97 OT GLU 9 21.840 9.360 13.760 1.00 10.80 1 ATOM 98 CB ILE 1 20.981 23.729 4.684 1.00 12.40 2 ATOM 99 CG2 ILE 1 20.343 22.336 4.266 1.00 11.57 2 ATOM 100 CG1 ILE 1 20.593 23.996 6.160 1.00 12.94 2 ATOM 101 CD1 ILE 1 20.090 22.547 6.772 1.00 13.39 2 ATOM 102 C ILE 1 23.078 22.770 3.726 1.00 11.95 2 ATOM 103 O ILE 1 23.348 21.719 4.310 1.00 11.88 2 ATOM 104 HT1 ILE 1 22.776 25.320 3.135 1.00 0.00 2 ATOM 105 HT2 ILE 1 24.086 25.157 4.203 1.00 0.00 2 ATOM 106 N ILE 1 23.049 25.160 4.126 1.00 12.98 2 ATOM 107 HT3 ILE 1 22.660 25.920 4.720 1.00 0.00 2 ATOM 108 CA ILE 1 22.520 23.866 4.578 1.00 12.10 2 ATOM 109 N GLN 2 23.136 23.032 2.430 1.00 11.64 2 ATOM 110 H GLN 2 22.907 23.916 2.076 1.00 0.00 2 ATOM 111 CA GLN 2 23.560 21.933 1.544 1.00 11.63 2 ATOM 112 CB GLN 2 23.200 22.193 0.106 1.00 11.73 2 ATOM 113 CG GLN 2 23.760 21.146 -0.874 1.00 12.16 2 ATOM 114 CD GLN 2 23.624 21.684 -2.275 1.00 12.30 2 ATOM 115 OE1 GLN 2 24.559 21.564 -3.033 1.00 12.73 2 ATOM 116 NE2 GLN 2 22.458 22.231 -2.542 1.00 12.07 2 ATOM 117 HE21 GLN 2 21.763 22.263 -1.852 1.00 0.00 2 ATOM 118 HE22 GLN 2 22.324 22.594 -3.441 1.00 0.00 2 ATOM 119 C GLN 2 25.042 21.666 1.812 1.00 11.76 2 ATOM 120 O GLN 2 25.497 20.502 1.664 1.00 11.88 2 ATOM 121 N ASP 3 25.781 22.689 2.224 1.00 11.39 2 ATOM 122 H ASP 3 25.402 23.584 2.345 1.00 0.00 2 ATOM 123 CA ASP 3 27.185 22.409 2.487 1.00 11.46 2 ATOM 124 CB ASP 3 27.935 23.603 2.817 1.00 12.12 2 ATOM 125 CG ASP 3 29.359 23.865 2.569 1.00 13.17 2 ATOM 126 OD1 ASP 3 30.079 22.974 2.087 1.00 14.03 2 ATOM 127 OD2 ASP 3 29.778 25.013 2.946 1.00 13.74 2 ATOM 128 C ASP 3 27.203 21.355 3.607 1.00 11.82 2 ATOM 129 O ASP 3 28.046 20.422 3.674 1.00 12.37 2 ATOM 130 N LEU 4 26.289 21.503 4.558 1.00 11.50 2 ATOM 131 H LEU 4 25.649 22.243 4.508 1.00 0.00 2 ATOM 132 CA LEU 4 26.232 20.554 5.695 1.00 11.00 2 ATOM 133 CB LEU 4 25.421 21.184 6.787 1.00 10.60 2 ATOM 134 CG LEU 4 25.247 20.451 8.118 1.00 10.18 2 ATOM 135 CD1 LEU 4 26.562 20.070 8.750 1.00 10.00 2 ATOM 136 CD2 LEU 4 24.499 21.490 8.989 1.00 10.00 2 ATOM 137 C LEU 4 25.714 19.193 5.277 1.00 10.79 2 ATOM 138 O LEU 4 26.229 18.184 5.796 1.00 11.01 2 ATOM 139 N GLU 5 24.737 19.155 4.380 1.00 10.59 2 ATOM 140 H GLU 5 24.364 19.982 4.011 1.00 0.00 2 ATOM 141 CA GLU 5 24.215 17.814 3.942 1.00 10.30 2 ATOM 142 CB GLU 5 22.963 17.948 3.106 1.00 10.27 2 ATOM 143 CG GLU 5 21.813 18.582 3.859 1.00 10.36 2 ATOM 144 CD GLU 5 20.661 19.112 3.089 1.00 10.87 2 ATOM 145 OE1 GLU 5 20.775 19.651 1.998 1.00 10.59 2 ATOM 146 OE2 GLU 5 19.547 18.949 3.703 1.00 11.68 2 ATOM 147 C GLU 5 25.297 17.020 3.263 1.00 10.05 2 ATOM 148 O GLU 5 25.354 15.845 3.605 1.00 10.00 2 ATOM 149 N LYS 6 26.158 17.614 2.450 1.00 10.00 2 ATOM 150 H LYS 6 26.071 18.574 2.271 1.00 0.00 2 ATOM 151 CA LYS 6 27.244 16.852 1.811 1.00 10.00 2 ATOM 152 CB LYS 6 27.746 17.482 0.551 1.00 10.00 2 ATOM 153 CG LYS 6 26.879 18.660 0.170 1.00 10.12 2 ATOM 154 CD LYS 6 26.447 18.697 -1.253 1.00 10.98 2 ATOM 155 CE LYS 6 27.661 18.874 -2.157 1.00 11.92 2 ATOM 156 NZ LYS 6 27.381 20.106 -3.031 1.00 13.65 2 ATOM 157 HZ1 LYS 6 27.247 20.939 -2.423 1.00 0.00 2 ATOM 158 HZ2 LYS 6 26.521 19.944 -3.593 1.00 0.00 2 ATOM 159 HZ3 LYS 6 28.186 20.268 -3.669 1.00 0.00 2 ATOM 160 C LYS 6 28.383 16.565 2.762 1.00 10.00 2 ATOM 161 O LYS 6 28.973 15.449 2.697 1.00 10.00 2 ATOM 162 N TYR 7 28.656 17.449 3.728 1.00 10.07 2 ATOM 163 H TYR 7 28.171 18.298 3.794 1.00 0.00 2 ATOM 164 CA TYR 7 29.738 17.087 4.708 1.00 10.03 2 ATOM 165 CB TYR 7 30.258 18.222 5.479 1.00 10.00 2 ATOM 166 CG TYR 7 31.442 18.140 6.360 1.00 10.00 2 ATOM 167 CD1 TYR 7 31.207 18.289 7.725 1.00 10.00 2 ATOM 168 CE1 TYR 7 32.251 18.349 8.617 1.00 10.00 2 ATOM 169 CD2 TYR 7 32.750 18.025 5.978 1.00 10.00 2 ATOM 170 CE2 TYR 7 33.832 18.046 6.881 1.00 10.00 2 ATOM 171 CZ TYR 7 33.582 18.222 8.210 1.00 10.00 2 ATOM 172 OH TYR 7 34.491 18.211 9.187 1.00 10.00 2 ATOM 173 HH TYR 7 35.362 18.059 8.813 1.00 0.00 2 ATOM 174 C TYR 7 29.319 15.916 5.601 1.00 10.06 2 ATOM 175 O TYR 7 30.145 14.982 5.835 1.00 10.26 2 ATOM 176 N VAL 8 28.069 15.952 6.069 1.00 10.00 2 ATOM 177 H VAL 8 27.474 16.702 5.860 1.00 0.00 2 ATOM 178 CA VAL 8 27.614 14.838 6.904 1.00 10.00 2 ATOM 179 CB VAL 8 26.215 15.022 7.382 1.00 10.00 2 ATOM 180 CG1 VAL 8 25.534 13.690 7.671 1.00 10.00 2 ATOM 181 CG2 VAL 8 26.067 15.995 8.499 1.00 10.00 2 ATOM 182 C VAL 8 27.809 13.535 6.128 1.00 10.00 2 ATOM 183 O VAL 8 28.253 12.536 6.773 1.00 10.00 2 ATOM 184 N GLU 9 27.573 13.577 4.818 1.00 10.00 2 ATOM 185 H GLU 9 27.329 14.413 4.369 1.00 0.00 2 ATOM 186 CA GLU 9 27.696 12.308 4.072 1.00 10.00 2 ATOM 187 CB GLU 9 26.685 12.199 2.998 1.00 10.00 2 ATOM 188 CG GLU 9 25.488 11.244 3.411 1.00 10.00 2 ATOM 189 CD GLU 9 25.720 9.940 2.726 1.00 10.39 2 ATOM 190 OE1 GLU 9 25.303 8.868 3.045 1.00 10.48 2 ATOM 191 OE2 GLU 9 26.505 10.177 1.713 1.00 10.83 2 ATOM 192 C GLU 9 29.046 11.980 3.616 1.00 10.15 2 ATOM 193 O GLU 9 29.457 10.792 3.536 1.00 10.14 2 ATOM 194 OT GLU 9 29.640 12.970 3.230 1.00 10.10 2 ATOM 195 CB ILE 1 21.904 26.165 11.321 1.00 12.12 3 ATOM 196 CG2 ILE 1 23.320 26.231 10.618 1.00 12.69 3 ATOM 197 CG1 ILE 1 20.959 25.347 10.382 1.00 12.62 3 ATOM 198 CD1 ILE 1 21.801 24.562 9.271 1.00 13.12 3 ATOM 199 C ILE 1 23.361 25.233 13.194 1.00 12.00 3 ATOM 200 O ILE 1 23.981 24.181 12.906 1.00 11.97 3 ATOM 201 HT1 ILE 1 21.451 26.881 14.027 1.00 0.00 3 ATOM 202 HT2 ILE 1 21.031 25.296 14.469 1.00 0.00 3 ATOM 203 N ILE 1 21.085 25.972 13.680 1.00 12.55 3 ATOM 204 HT3 ILE 1 20.136 26.111 13.278 1.00 0.00 3 ATOM 205 CA ILE 1 21.958 25.460 12.674 1.00 12.07 3 ATOM 206 N GLN 2 23.861 26.218 13.894 1.00 11.72 3 ATOM 207 H GLN 2 23.313 27.003 14.103 1.00 0.00 3 ATOM 208 CA GLN 2 25.259 26.138 14.368 1.00 11.80 3 ATOM 209 CB GLN 2 25.745 27.458 14.828 1.00 11.81 3 ATOM 210 CG GLN 2 27.110 27.394 15.473 1.00 12.51 3 ATOM 211 CD GLN 2 27.400 28.767 16.105 1.00 12.92 3 ATOM 212 OE1 GLN 2 27.961 28.691 17.202 1.00 13.41 3 ATOM 213 NE2 GLN 2 27.016 29.863 15.427 1.00 12.17 3 ATOM 214 HE21 GLN 2 26.568 29.771 14.560 1.00 0.00 3 ATOM 215 HE22 GLN 2 27.203 30.734 15.833 1.00 0.00 3 ATOM 216 C GLN 2 25.445 25.047 15.397 1.00 11.99 3 ATOM 217 O GLN 2 26.546 24.458 15.451 1.00 12.03 3 ATOM 218 N ASP 3 24.385 24.717 16.154 1.00 11.89 3 ATOM 219 H ASP 3 23.536 25.197 16.054 1.00 0.00 3 ATOM 220 CA ASP 3 24.513 23.624 17.137 1.00 11.37 3 ATOM 221 CB ASP 3 23.356 23.463 17.966 1.00 11.93 3 ATOM 222 CG ASP 3 23.345 22.968 19.358 1.00 12.92 3 ATOM 223 OD1 ASP 3 24.436 22.642 19.891 1.00 13.11 3 ATOM 224 OD2 ASP 3 22.174 22.858 19.911 1.00 13.19 3 ATOM 225 C ASP 3 24.791 22.357 16.322 1.00 11.32 3 ATOM 226 O ASP 3 25.589 21.555 16.816 1.00 11.61 3 ATOM 227 N LEU 4 24.166 22.228 15.166 1.00 10.99 3 ATOM 228 H LEU 4 23.535 22.924 14.888 1.00 0.00 3 ATOM 229 CA LEU 4 24.390 21.056 14.270 1.00 10.53 3 ATOM 230 CB LEU 4 23.290 20.993 13.269 1.00 10.00 3 ATOM 231 CG LEU 4 23.127 19.832 12.371 1.00 10.00 3 ATOM 232 CD1 LEU 4 23.174 18.548 13.168 1.00 10.00 3 ATOM 233 CD2 LEU 4 21.790 20.005 11.670 1.00 10.00 3 ATOM 234 C LEU 4 25.768 21.094 13.618 1.00 10.44 3 ATOM 235 O LEU 4 26.431 20.044 13.615 1.00 10.61 3 ATOM 236 N GLU 5 26.233 22.247 13.142 1.00 10.13 3 ATOM 237 H GLU 5 25.688 23.059 13.203 1.00 0.00 3 ATOM 238 CA GLU 5 27.562 22.299 12.526 1.00 10.00 3 ATOM 239 CB GLU 5 27.818 23.627 11.893 1.00 10.00 3 ATOM 240 CG GLU 5 26.862 24.032 10.825 1.00 10.00 3 ATOM 241 CD GLU 5 26.800 25.450 10.373 1.00 10.26 3 ATOM 242 OE1 GLU 5 26.882 26.353 11.150 1.00 10.17 3 ATOM 243 OE2 GLU 5 26.649 25.622 9.123 1.00 11.02 3 ATOM 244 C GLU 5 28.646 21.838 13.495 1.00 10.00 3 ATOM 245 O GLU 5 29.531 21.037 13.069 1.00 10.00 3 ATOM 246 N LYS 6 28.597 22.185 14.764 1.00 10.00 3 ATOM 247 H LYS 6 27.863 22.758 15.068 1.00 0.00 3 ATOM 248 CA LYS 6 29.583 21.754 15.725 1.00 10.00 3 ATOM 249 CB LYS 6 29.656 22.652 16.946 1.00 10.00 3 ATOM 250 CG LYS 6 28.904 23.900 16.775 1.00 10.00 3 ATOM 251 CD LYS 6 29.601 25.199 17.045 1.00 10.56 3 ATOM 252 CE LYS 6 29.919 25.326 18.498 1.00 11.67 3 ATOM 253 NZ LYS 6 29.315 26.584 19.073 1.00 13.01 3 ATOM 254 HZ1 LYS 6 28.282 26.557 18.958 1.00 0.00 3 ATOM 255 HZ2 LYS 6 29.698 27.412 18.573 1.00 0.00 3 ATOM 256 HZ3 LYS 6 29.550 26.651 20.084 1.00 0.00 3 ATOM 257 C LYS 6 29.389 20.322 16.156 1.00 10.00 3 ATOM 258 O LYS 6 30.423 19.663 16.420 1.00 10.00 3 ATOM 259 N TYR 7 28.168 19.796 16.213 1.00 10.00 3 ATOM 260 H TYR 7 27.384 20.337 15.985 1.00 0.00 3 ATOM 261 CA TYR 7 28.008 18.371 16.629 1.00 10.00 3 ATOM 262 CB TYR 7 26.644 18.061 17.114 1.00 10.00 3 ATOM 263 CG TYR 7 26.245 16.740 17.646 1.00 10.00 3 ATOM 264 CD1 TYR 7 25.467 15.925 16.857 1.00 10.04 3 ATOM 265 CE1 TYR 7 25.006 14.696 17.306 1.00 10.44 3 ATOM 266 CD2 TYR 7 26.533 16.217 18.876 1.00 10.00 3 ATOM 267 CE2 TYR 7 26.144 15.002 19.369 1.00 10.00 3 ATOM 268 CZ TYR 7 25.371 14.223 18.580 1.00 10.00 3 ATOM 269 OH TYR 7 24.878 13.025 18.884 1.00 10.00 3 ATOM 270 HH TYR 7 25.155 12.780 19.770 1.00 0.00 3 ATOM 271 C TYR 7 28.486 17.448 15.517 1.00 10.00 3 ATOM 272 O TYR 7 29.177 16.464 15.827 1.00 10.00 3 ATOM 273 N VAL 8 28.171 17.787 14.268 1.00 10.00 3 ATOM 274 H VAL 8 27.608 18.572 14.104 1.00 0.00 3 ATOM 275 CA VAL 8 28.665 16.988 13.130 1.00 10.00 3 ATOM 276 CB VAL 8 28.215 17.645 11.820 1.00 10.00 3 ATOM 277 CG1 VAL 8 29.202 17.260 10.738 1.00 10.00 3 ATOM 278 CG2 VAL 8 26.809 17.306 11.485 1.00 10.00 3 ATOM 279 C VAL 8 30.194 16.913 13.246 1.00 10.00 3 ATOM 280 O VAL 8 30.783 15.871 13.025 1.00 10.00 3 ATOM 281 N GLU 9 30.877 18.019 13.598 1.00 10.02 3 ATOM 282 H GLU 9 30.394 18.849 13.792 1.00 0.00 3 ATOM 283 CA GLU 9 32.327 17.986 13.691 1.00 10.00 3 ATOM 284 CB GLU 9 32.950 19.342 13.381 1.00 10.00 3 ATOM 285 CG GLU 9 33.542 19.319 11.921 1.00 10.46 3 ATOM 286 CD GLU 9 35.014 19.121 11.986 1.00 10.64 3 ATOM 287 OE1 GLU 9 35.767 18.690 11.186 1.00 11.13 3 ATOM 288 OE2 GLU 9 35.304 19.517 13.149 1.00 11.07 3 ATOM 289 C GLU 9 32.871 17.418 14.926 1.00 10.04 3 ATOM 290 O GLU 9 33.964 16.841 14.943 1.00 10.00 3 ATOM 291 OT GLU 9 32.050 17.680 15.750 1.00 10.00 3 END flags exclude pvdw pele {Since NCS is off, these would be crystal lattice forces} {The NCS related non-bonded contacts are now part of the} {VDW and ELEC terms in the explicit trimer } include xref end xray {* this invokes the crystallographic data parser *} SCATter ( chemical C* ) 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 SCATter ( chemical N* ) 12.2126 .005700 3.13220 9.89330 2.01250 28.9975 1.16630 .582600 -11.529 SCATter ( chemical O* ) 3.04850 13.2771 2.28680 5.70110 1.54630 .323900 .867000 32.9089 .250800 predict mode=reciprocal to=fcalc selection=( all ) atomselection=( not hydrogen ) end statistics (rvalue(fobs,fcalc+fpart)) (rvalue[overall](fobs,fcalc+fpart)) selection=( $hr <= d <= $lr ) output=OUTPUT end end {* test derivatives of energy and structure factor residual *} distance cutoff=3.0 end energy end test first select=(segid 1 and resid 7 and name oh) step=.01 tol=0.0 end {* test self interaction of 8 cg2 *} igroup interaction=(segid 1 and resid 8 and name cg2)= (resid 8 and name cg2 and (segid 2 or segid 3)) end flags exclude xref end {* NOTE: this derivative should be half of that obtained under strict option*} test first select=(segid 1 and resid 8 and name cg2) step=.01 tol=0.0 end xray reflection reset end generate 10. 5. mapresolution 5. do (fobs=0) ( all ) predict mode=reciprocal to=fcalc selection=( all ) atomselection=( not hydrogen ) end write reflection fobs fcalc end end stop