USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.213 (180deg=-0.213) USER MOD Single : A 7 SER OG : rot 21:sc= 0.465 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -158:sc= 1.29 (180deg=0.0456) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.438 K(o=-0.44,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.991 8.699 -0.952 1.00 0.00 N ATOM 2 CA GLY A 1 6.246 9.706 -1.704 1.00 0.00 C ATOM 3 C GLY A 1 5.944 9.293 -3.139 1.00 0.00 C ATOM 4 O GLY A 1 5.667 10.136 -3.989 1.00 0.00 O ATOM 0 H2 GLY A 1 7.162 9.044 0.014 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.308 9.912 -1.189 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.815 10.635 -1.714 1.00 0.00 H new ATOM 8 N ILE A 2 5.990 7.996 -3.396 1.00 0.00 N ATOM 9 CA ILE A 2 5.725 7.437 -4.715 1.00 0.00 C ATOM 10 C ILE A 2 4.802 6.229 -4.563 1.00 0.00 C ATOM 11 O ILE A 2 4.999 5.407 -3.674 1.00 0.00 O ATOM 12 CB ILE A 2 7.043 6.999 -5.413 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.939 8.211 -5.697 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.763 6.234 -6.701 1.00 0.00 C ATOM 15 CD1 ILE A 2 7.337 9.210 -6.663 1.00 0.00 C ATOM 0 H ILE A 2 6.214 7.294 -2.690 1.00 0.00 H new ATOM 0 HA ILE A 2 5.253 8.201 -5.332 1.00 0.00 H new ATOM 0 HB ILE A 2 7.568 6.330 -4.731 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.157 8.717 -4.756 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.890 7.861 -6.098 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.706 5.943 -7.164 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.179 5.342 -6.475 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.203 6.870 -7.387 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.032 10.037 -6.811 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.145 8.722 -7.618 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.401 9.591 -6.256 1.00 0.00 H new ATOM 27 N PRO A 3 3.766 6.107 -5.399 1.00 0.00 N ATOM 28 CA PRO A 3 2.827 4.988 -5.309 1.00 0.00 C ATOM 29 C PRO A 3 3.499 3.640 -5.553 1.00 0.00 C ATOM 30 O PRO A 3 4.370 3.516 -6.413 1.00 0.00 O ATOM 31 CB PRO A 3 1.799 5.280 -6.410 1.00 0.00 C ATOM 32 CG PRO A 3 2.474 6.239 -7.332 1.00 0.00 C ATOM 33 CD PRO A 3 3.414 7.042 -6.480 1.00 0.00 C ATOM 0 HA PRO A 3 2.390 4.912 -4.313 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.512 4.367 -6.932 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.888 5.709 -5.994 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.014 5.710 -8.117 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.746 6.884 -7.825 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.293 7.360 -7.040 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.938 7.944 -6.094 1.00 0.00 H new ATOM 41 N CYS A 4 3.090 2.628 -4.794 1.00 0.00 N ATOM 42 CA CYS A 4 3.668 1.294 -4.941 1.00 0.00 C ATOM 43 C CYS A 4 2.946 0.501 -6.023 1.00 0.00 C ATOM 44 O CYS A 4 3.285 -0.648 -6.293 1.00 0.00 O ATOM 45 CB CYS A 4 3.604 0.526 -3.620 1.00 0.00 C ATOM 46 SG CYS A 4 4.671 1.202 -2.310 1.00 0.00 S ATOM 0 H CYS A 4 2.368 2.703 -4.077 1.00 0.00 H new ATOM 0 HA CYS A 4 4.711 1.420 -5.232 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.573 0.520 -3.266 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.885 -0.511 -3.802 1.00 0.00 H new ATOM 51 N GLY A 5 1.952 1.128 -6.643 1.00 0.00 N ATOM 52 CA GLY A 5 1.199 0.474 -7.693 1.00 0.00 C ATOM 53 C GLY A 5 0.339 -0.646 -7.156 1.00 0.00 C ATOM 54 O GLY A 5 0.106 -1.645 -7.831 1.00 0.00 O ATOM 0 H GLY A 5 1.655 2.081 -6.435 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.568 1.206 -8.197 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.887 0.077 -8.440 1.00 0.00 H new ATOM 77 N SER A 7 -3.131 -1.405 -4.286 1.00 0.00 N ATOM 78 CA SER A 7 -4.205 -0.921 -3.445 1.00 0.00 C ATOM 79 C SER A 7 -4.138 -1.579 -2.079 1.00 0.00 C ATOM 80 O SER A 7 -3.307 -2.448 -1.829 1.00 0.00 O ATOM 81 CB SER A 7 -5.556 -1.205 -4.091 1.00 0.00 C ATOM 82 OG SER A 7 -5.478 -1.095 -5.503 1.00 0.00 O ATOM 0 HA SER A 7 -4.092 0.157 -3.327 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.890 -2.206 -3.819 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.300 -0.506 -3.709 1.00 0.00 H new ATOM 0 HG SER A 7 -4.544 -1.186 -5.787 1.00 0.00 H new ATOM 88 N CYS A 8 -5.021 -1.151 -1.209 1.00 0.00 N ATOM 89 CA CYS A 8 -5.089 -1.667 0.144 1.00 0.00 C ATOM 90 C CYS A 8 -6.535 -1.584 0.627 1.00 0.00 C ATOM 91 O CYS A 8 -6.838 -1.060 1.698 1.00 0.00 O ATOM 92 CB CYS A 8 -4.133 -0.864 1.036 1.00 0.00 C ATOM 93 SG CYS A 8 -4.080 -1.369 2.787 1.00 0.00 S ATOM 0 H CYS A 8 -5.716 -0.434 -1.416 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.779 -2.711 0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.127 -0.942 0.623 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.416 0.187 0.988 1.00 0.00 H new ATOM 98 N VAL A 9 -7.435 -2.091 -0.209 1.00 0.00 N ATOM 99 CA VAL A 9 -8.861 -2.073 0.087 1.00 0.00 C ATOM 100 C VAL A 9 -9.189 -3.040 1.216 1.00 0.00 C ATOM 101 O VAL A 9 -9.895 -2.690 2.165 1.00 0.00 O ATOM 102 CB VAL A 9 -9.701 -2.424 -1.159 1.00 0.00 C ATOM 103 CG1 VAL A 9 -11.183 -2.204 -0.892 1.00 0.00 C ATOM 104 CG2 VAL A 9 -9.247 -1.608 -2.361 1.00 0.00 C ATOM 0 H VAL A 9 -7.199 -2.522 -1.103 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.115 -1.060 0.398 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.548 -3.480 -1.384 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.755 -2.458 -1.784 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.502 -2.838 -0.064 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.355 -1.159 -0.636 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.852 -1.871 -3.229 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.364 -0.546 -2.145 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.199 -1.822 -2.571 1.00 0.00 H new ATOM 114 N TRP A 10 -8.655 -4.242 1.105 1.00 0.00 N ATOM 115 CA TRP A 10 -8.855 -5.284 2.107 1.00 0.00 C ATOM 116 C TRP A 10 -7.536 -5.988 2.394 1.00 0.00 C ATOM 117 O TRP A 10 -7.137 -6.142 3.546 1.00 0.00 O ATOM 118 CB TRP A 10 -9.886 -6.322 1.638 1.00 0.00 C ATOM 119 CG TRP A 10 -11.316 -5.904 1.817 1.00 0.00 C ATOM 120 CD1 TRP A 10 -11.974 -4.901 1.166 1.00 0.00 C ATOM 121 CD2 TRP A 10 -12.266 -6.490 2.715 1.00 0.00 C ATOM 122 NE1 TRP A 10 -13.275 -4.827 1.603 1.00 0.00 N ATOM 123 CE2 TRP A 10 -13.478 -5.792 2.554 1.00 0.00 C ATOM 124 CE3 TRP A 10 -12.211 -7.537 3.639 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -14.623 -6.109 3.283 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -13.347 -7.850 4.361 1.00 0.00 C ATOM 127 CH2 TRP A 10 -14.538 -7.138 4.179 1.00 0.00 C ATOM 0 H TRP A 10 -8.070 -4.528 0.320 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.230 -4.806 3.012 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.713 -6.537 0.583 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.721 -7.251 2.184 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.536 -4.259 0.416 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.975 -4.162 1.273 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.296 -8.092 3.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.544 -5.562 3.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -13.315 -8.657 5.078 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -15.409 -7.407 4.759 1.00 0.00 H new ATOM 138 N ILE A 11 -6.866 -6.412 1.330 1.00 0.00 N ATOM 139 CA ILE A 11 -5.589 -7.100 1.451 1.00 0.00 C ATOM 140 C ILE A 11 -4.477 -6.111 1.792 1.00 0.00 C ATOM 141 O ILE A 11 -4.254 -5.143 1.064 1.00 0.00 O ATOM 142 CB ILE A 11 -5.232 -7.843 0.144 1.00 0.00 C ATOM 143 CG1 ILE A 11 -6.354 -8.813 -0.239 1.00 0.00 C ATOM 144 CG2 ILE A 11 -3.909 -8.588 0.293 1.00 0.00 C ATOM 145 CD1 ILE A 11 -6.136 -9.506 -1.569 1.00 0.00 C ATOM 0 H ILE A 11 -7.188 -6.290 0.370 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.683 -7.829 2.256 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.121 -7.107 -0.652 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.451 -9.568 0.542 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.297 -8.267 -0.274 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.675 -9.105 -0.638 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.115 -7.877 0.523 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.990 -9.315 1.101 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.971 -10.176 -1.771 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.069 -8.760 -2.361 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.210 -10.081 -1.532 1.00 0.00 H new ATOM 157 N PRO A 12 -3.767 -6.348 2.905 1.00 0.00 N ATOM 158 CA PRO A 12 -2.670 -5.483 3.344 1.00 0.00 C ATOM 159 C PRO A 12 -1.453 -5.593 2.431 1.00 0.00 C ATOM 160 O PRO A 12 -1.190 -6.649 1.848 1.00 0.00 O ATOM 161 CB PRO A 12 -2.341 -6.003 4.745 1.00 0.00 C ATOM 162 CG PRO A 12 -2.783 -7.425 4.734 1.00 0.00 C ATOM 163 CD PRO A 12 -3.979 -7.481 3.824 1.00 0.00 C ATOM 0 HA PRO A 12 -2.947 -4.429 3.326 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.275 -5.921 4.957 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.864 -5.432 5.512 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.988 -8.078 4.374 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.041 -7.761 5.738 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.031 -8.428 3.288 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.911 -7.378 4.380 1.00 0.00 H new ATOM 171 N CYS A 13 -0.710 -4.505 2.309 1.00 0.00 N ATOM 172 CA CYS A 13 0.472 -4.483 1.466 1.00 0.00 C ATOM 173 C CYS A 13 1.687 -4.966 2.236 1.00 0.00 C ATOM 174 O CYS A 13 2.500 -4.172 2.711 1.00 0.00 O ATOM 175 CB CYS A 13 0.737 -3.078 0.931 1.00 0.00 C ATOM 176 SG CYS A 13 -0.664 -2.343 0.037 1.00 0.00 S ATOM 0 H CYS A 13 -0.906 -3.624 2.785 1.00 0.00 H new ATOM 0 HA CYS A 13 0.289 -5.152 0.625 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.002 -2.428 1.765 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.600 -3.112 0.266 1.00 0.00 H new ATOM 181 N ILE A 14 1.802 -6.273 2.353 1.00 0.00 N ATOM 182 CA ILE A 14 2.923 -6.880 3.050 1.00 0.00 C ATOM 183 C ILE A 14 3.600 -7.891 2.142 1.00 0.00 C ATOM 184 O ILE A 14 4.764 -7.708 1.741 1.00 0.00 O ATOM 185 CB ILE A 14 2.478 -7.581 4.356 1.00 0.00 C ATOM 186 CG1 ILE A 14 1.739 -6.595 5.267 1.00 0.00 C ATOM 187 CG2 ILE A 14 3.682 -8.174 5.076 1.00 0.00 C ATOM 188 CD1 ILE A 14 1.183 -7.226 6.526 1.00 0.00 C ATOM 0 H ILE A 14 1.130 -6.940 1.973 1.00 0.00 H new ATOM 0 HA ILE A 14 3.619 -6.084 3.316 1.00 0.00 H new ATOM 0 HB ILE A 14 1.795 -8.391 4.100 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.420 -5.791 5.545 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.921 -6.141 4.708 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.353 -8.664 5.993 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.169 -8.904 4.430 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.387 -7.379 5.322 1.00 0.00 H new ATOM 0 HD11 ILE A 14 0.674 -6.466 7.120 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.476 -8.011 6.258 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.998 -7.656 7.108 1.00 0.00 H new ATOM 200 N SER A 15 2.836 -8.939 1.820 1.00 0.00 N ATOM 201 CA SER A 15 3.263 -10.042 0.946 1.00 0.00 C ATOM 202 C SER A 15 4.369 -10.883 1.591 1.00 0.00 C ATOM 203 O SER A 15 4.300 -12.110 1.625 1.00 0.00 O ATOM 204 CB SER A 15 3.723 -9.497 -0.411 1.00 0.00 C ATOM 205 OG SER A 15 2.742 -8.635 -0.964 1.00 0.00 O ATOM 0 H SER A 15 1.883 -9.049 2.166 1.00 0.00 H new ATOM 0 HA SER A 15 2.404 -10.695 0.793 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.663 -8.958 -0.292 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.914 -10.324 -1.095 1.00 0.00 H new ATOM 0 HG SER A 15 3.054 -8.296 -1.829 1.00 0.00 H new ATOM 211 N SER A 16 5.368 -10.192 2.101 1.00 0.00 N ATOM 212 CA SER A 16 6.510 -10.784 2.756 1.00 0.00 C ATOM 213 C SER A 16 7.389 -9.662 3.297 1.00 0.00 C ATOM 214 O SER A 16 7.985 -9.792 4.366 1.00 0.00 O ATOM 215 CB SER A 16 7.300 -11.657 1.775 1.00 0.00 C ATOM 216 OG SER A 16 7.521 -10.974 0.549 1.00 0.00 O ATOM 0 H SER A 16 5.406 -9.173 2.069 1.00 0.00 H new ATOM 0 HA SER A 16 6.177 -11.422 3.574 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.256 -11.934 2.218 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.756 -12.582 1.587 1.00 0.00 H new ATOM 0 HG SER A 16 8.028 -11.551 -0.060 1.00 0.00 H new ATOM 222 N ALA A 17 7.433 -8.552 2.538 1.00 0.00 N ATOM 223 CA ALA A 17 8.216 -7.364 2.893 1.00 0.00 C ATOM 224 C ALA A 17 8.252 -6.384 1.725 1.00 0.00 C ATOM 225 O ALA A 17 9.322 -5.965 1.288 1.00 0.00 O ATOM 226 CB ALA A 17 9.642 -7.731 3.296 1.00 0.00 C ATOM 0 H ALA A 17 6.923 -8.458 1.659 1.00 0.00 H new ATOM 0 HA ALA A 17 7.729 -6.895 3.748 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.192 -6.826 3.552 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.616 -8.396 4.159 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.137 -8.233 2.465 1.00 0.00 H new ATOM 232 N ILE A 18 7.080 -6.031 1.209 1.00 0.00 N ATOM 233 CA ILE A 18 6.991 -5.108 0.076 1.00 0.00 C ATOM 234 C ILE A 18 7.537 -3.723 0.446 1.00 0.00 C ATOM 235 O ILE A 18 8.090 -3.019 -0.398 1.00 0.00 O ATOM 236 CB ILE A 18 5.542 -4.985 -0.458 1.00 0.00 C ATOM 237 CG1 ILE A 18 5.519 -4.199 -1.775 1.00 0.00 C ATOM 238 CG2 ILE A 18 4.643 -4.324 0.572 1.00 0.00 C ATOM 239 CD1 ILE A 18 4.141 -4.089 -2.396 1.00 0.00 C ATOM 0 H ILE A 18 6.180 -6.366 1.553 1.00 0.00 H new ATOM 0 HA ILE A 18 7.607 -5.526 -0.720 1.00 0.00 H new ATOM 0 HB ILE A 18 5.162 -5.989 -0.648 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.908 -3.197 -1.596 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.191 -4.680 -2.486 1.00 0.00 H new ATOM 0 HG21 ILE A 18 3.630 -4.248 0.176 1.00 0.00 H new ATOM 0 HG22 ILE A 18 4.632 -4.922 1.483 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.020 -3.327 0.798 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.204 -3.520 -3.324 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.757 -5.087 -2.608 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.470 -3.581 -1.704 1.00 0.00 H new ATOM 251 N GLY A 19 7.389 -3.345 1.713 1.00 0.00 N ATOM 252 CA GLY A 19 7.886 -2.062 2.167 1.00 0.00 C ATOM 253 C GLY A 19 7.050 -0.899 1.678 1.00 0.00 C ATOM 254 O GLY A 19 7.567 0.023 1.050 1.00 0.00 O ATOM 0 H GLY A 19 6.933 -3.906 2.432 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.910 -2.053 3.257 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.913 -1.934 1.824 1.00 0.00 H new ATOM 258 N CYS A 20 5.761 -0.934 1.969 1.00 0.00 N ATOM 259 CA CYS A 20 4.858 0.132 1.564 1.00 0.00 C ATOM 260 C CYS A 20 3.883 0.457 2.681 1.00 0.00 C ATOM 261 O CYS A 20 3.579 -0.392 3.520 1.00 0.00 O ATOM 262 CB CYS A 20 4.091 -0.235 0.297 1.00 0.00 C ATOM 263 SG CYS A 20 5.140 -0.420 -1.183 1.00 0.00 S ATOM 0 H CYS A 20 5.314 -1.691 2.486 1.00 0.00 H new ATOM 0 HA CYS A 20 5.465 1.012 1.351 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.555 -1.168 0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.342 0.533 0.104 1.00 0.00 H new ATOM 268 N SER A 21 3.409 1.688 2.692 1.00 0.00 N ATOM 269 CA SER A 21 2.478 2.141 3.712 1.00 0.00 C ATOM 270 C SER A 21 1.056 2.209 3.163 1.00 0.00 C ATOM 271 O SER A 21 0.825 2.760 2.087 1.00 0.00 O ATOM 272 CB SER A 21 2.911 3.513 4.229 1.00 0.00 C ATOM 273 OG SER A 21 4.276 3.494 4.617 1.00 0.00 O ATOM 0 H SER A 21 3.654 2.398 2.002 1.00 0.00 H new ATOM 0 HA SER A 21 2.487 1.425 4.534 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.758 4.264 3.454 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.290 3.800 5.078 1.00 0.00 H new ATOM 0 HG SER A 21 4.536 4.381 4.943 1.00 0.00 H new ATOM 279 N CYS A 22 0.112 1.652 3.912 1.00 0.00 N ATOM 280 CA CYS A 22 -1.287 1.656 3.511 1.00 0.00 C ATOM 281 C CYS A 22 -1.961 2.947 3.966 1.00 0.00 C ATOM 282 O CYS A 22 -1.903 3.307 5.142 1.00 0.00 O ATOM 283 CB CYS A 22 -2.012 0.439 4.104 1.00 0.00 C ATOM 284 SG CYS A 22 -3.806 0.387 3.773 1.00 0.00 S ATOM 0 H CYS A 22 0.292 1.190 4.804 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.341 1.598 2.424 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.556 -0.468 3.707 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.854 0.429 5.183 1.00 0.00 H new ATOM 289 N LYS A 23 -2.587 3.643 3.031 1.00 0.00 N ATOM 290 CA LYS A 23 -3.263 4.893 3.328 1.00 0.00 C ATOM 291 C LYS A 23 -4.374 5.130 2.315 1.00 0.00 C ATOM 292 O LYS A 23 -4.148 5.027 1.118 1.00 0.00 O ATOM 293 CB LYS A 23 -2.262 6.055 3.296 1.00 0.00 C ATOM 294 CG LYS A 23 -2.842 7.386 3.750 1.00 0.00 C ATOM 295 CD LYS A 23 -3.220 7.357 5.223 1.00 0.00 C ATOM 296 CE LYS A 23 -3.743 8.705 5.689 1.00 0.00 C ATOM 297 NZ LYS A 23 -4.063 8.703 7.143 1.00 0.00 N ATOM 0 H LYS A 23 -2.640 3.360 2.053 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.698 4.835 4.326 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.412 5.806 3.931 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.881 6.164 2.281 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.115 8.179 3.576 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.722 7.623 3.152 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.979 6.593 5.390 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.350 7.077 5.818 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.999 9.474 5.482 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.636 8.964 5.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.417 9.640 7.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.791 7.986 7.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.205 8.481 7.687 1.00 0.00 H new ATOM 311 N SER A 24 -5.568 5.435 2.807 1.00 0.00 N ATOM 312 CA SER A 24 -6.727 5.684 1.950 1.00 0.00 C ATOM 313 C SER A 24 -6.949 4.536 0.966 1.00 0.00 C ATOM 314 O SER A 24 -7.268 4.742 -0.204 1.00 0.00 O ATOM 315 CB SER A 24 -6.561 7.015 1.211 1.00 0.00 C ATOM 316 OG SER A 24 -6.295 8.070 2.125 1.00 0.00 O ATOM 0 H SER A 24 -5.763 5.517 3.805 1.00 0.00 H new ATOM 0 HA SER A 24 -7.612 5.745 2.583 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.746 6.937 0.491 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.466 7.237 0.645 1.00 0.00 H new ATOM 0 HG SER A 24 -6.191 8.911 1.633 1.00 0.00 H new ATOM 322 N LYS A 25 -6.783 3.330 1.485 1.00 0.00 N ATOM 323 CA LYS A 25 -6.958 2.094 0.722 1.00 0.00 C ATOM 324 C LYS A 25 -6.003 1.983 -0.473 1.00 0.00 C ATOM 325 O LYS A 25 -6.301 1.297 -1.454 1.00 0.00 O ATOM 326 CB LYS A 25 -8.417 1.936 0.274 1.00 0.00 C ATOM 327 CG LYS A 25 -9.240 1.057 1.208 1.00 0.00 C ATOM 328 CD LYS A 25 -9.234 1.577 2.638 1.00 0.00 C ATOM 329 CE LYS A 25 -9.350 0.446 3.650 1.00 0.00 C ATOM 330 NZ LYS A 25 -10.559 -0.394 3.428 1.00 0.00 N ATOM 0 H LYS A 25 -6.520 3.175 2.458 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.703 1.275 1.394 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.880 2.921 0.211 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.438 1.509 -0.729 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.267 1.006 0.846 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.845 0.041 1.191 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.315 2.134 2.819 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.061 2.274 2.775 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.460 -0.181 3.593 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.382 0.864 4.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.804 -0.890 4.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.354 0.211 3.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.365 -1.091 2.681 1.00 0.00 H new ATOM 344 N VAL A 26 -4.841 2.613 -0.364 1.00 0.00 N ATOM 345 CA VAL A 26 -3.823 2.549 -1.407 1.00 0.00 C ATOM 346 C VAL A 26 -2.450 2.603 -0.741 1.00 0.00 C ATOM 347 O VAL A 26 -2.295 3.224 0.308 1.00 0.00 O ATOM 348 CB VAL A 26 -3.976 3.682 -2.458 1.00 0.00 C ATOM 349 CG1 VAL A 26 -3.673 5.050 -1.864 1.00 0.00 C ATOM 350 CG2 VAL A 26 -3.095 3.418 -3.670 1.00 0.00 C ATOM 0 H VAL A 26 -4.578 3.179 0.443 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.942 1.614 -1.955 1.00 0.00 H new ATOM 0 HB VAL A 26 -5.018 3.687 -2.779 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.792 5.814 -2.632 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.361 5.251 -1.043 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.649 5.066 -1.491 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.219 4.225 -4.393 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.052 3.368 -3.358 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.382 2.472 -4.129 1.00 0.00 H new ATOM 360 N CYS A 27 -1.465 1.919 -1.297 1.00 0.00 N ATOM 361 CA CYS A 27 -0.155 1.905 -0.669 1.00 0.00 C ATOM 362 C CYS A 27 0.872 2.732 -1.422 1.00 0.00 C ATOM 363 O CYS A 27 0.952 2.713 -2.657 1.00 0.00 O ATOM 364 CB CYS A 27 0.329 0.481 -0.465 1.00 0.00 C ATOM 365 SG CYS A 27 -0.693 -0.442 0.726 1.00 0.00 S ATOM 0 H CYS A 27 -1.542 1.379 -2.159 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.270 2.377 0.307 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.325 -0.041 -1.422 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.361 0.499 -0.115 1.00 0.00 H new ATOM 370 N TYR A 28 1.651 3.466 -0.645 1.00 0.00 N ATOM 371 CA TYR A 28 2.684 4.341 -1.167 1.00 0.00 C ATOM 372 C TYR A 28 4.008 4.118 -0.467 1.00 0.00 C ATOM 373 O TYR A 28 4.066 3.537 0.619 1.00 0.00 O ATOM 374 CB TYR A 28 2.288 5.803 -0.985 1.00 0.00 C ATOM 375 CG TYR A 28 1.524 6.387 -2.141 1.00 0.00 C ATOM 376 CD1 TYR A 28 0.369 5.790 -2.614 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.970 7.542 -2.761 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.324 6.326 -3.676 1.00 0.00 C ATOM 379 CE2 TYR A 28 1.287 8.087 -3.822 1.00 0.00 C ATOM 380 CZ TYR A 28 0.138 7.476 -4.280 1.00 0.00 C ATOM 381 OH TYR A 28 -0.547 8.015 -5.343 1.00 0.00 O ATOM 0 H TYR A 28 1.583 3.470 0.373 1.00 0.00 H new ATOM 0 HA TYR A 28 2.793 4.107 -2.226 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.683 5.894 -0.083 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.190 6.394 -0.825 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.005 4.889 -2.143 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.869 8.023 -2.405 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.224 5.848 -4.034 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.648 8.989 -4.295 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.088 8.824 -5.651 1.00 0.00 H new ATOM 391 N ARG A 29 5.062 4.602 -1.097 1.00 0.00 N ATOM 392 CA ARG A 29 6.403 4.494 -0.560 1.00 0.00 C ATOM 393 C ARG A 29 7.243 5.652 -1.031 1.00 0.00 C ATOM 394 O ARG A 29 7.206 6.019 -2.194 1.00 0.00 O ATOM 395 CB ARG A 29 7.051 3.212 -1.003 1.00 0.00 C ATOM 396 CG ARG A 29 8.372 2.913 -0.314 1.00 0.00 C ATOM 397 CD ARG A 29 9.262 2.051 -1.191 1.00 0.00 C ATOM 398 NE ARG A 29 8.733 0.701 -1.368 1.00 0.00 N ATOM 399 CZ ARG A 29 9.006 -0.067 -2.419 1.00 0.00 C ATOM 400 NH1 ARG A 29 9.703 0.429 -3.438 1.00 0.00 N ATOM 401 NH2 ARG A 29 8.573 -1.320 -2.461 1.00 0.00 N ATOM 0 H ARG A 29 5.011 5.081 -1.996 1.00 0.00 H new ATOM 0 HA ARG A 29 6.333 4.504 0.528 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.363 2.387 -0.819 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.217 3.254 -2.080 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.883 3.847 -0.079 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.186 2.404 0.632 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.374 2.525 -2.166 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.256 1.993 -0.748 1.00 0.00 H new ATOM 0 HE ARG A 29 8.119 0.326 -0.645 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.027 1.396 -3.412 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.914 -0.158 -4.245 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.029 -1.698 -1.686 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.784 -1.906 -3.269 1.00 0.00 H new ATOM 415 N ASN A 30 7.991 6.199 -0.103 1.00 0.00 N ATOM 416 CA ASN A 30 8.888 7.348 -0.334 1.00 0.00 C ATOM 417 C ASN A 30 8.254 8.413 -1.231 1.00 0.00 C ATOM 418 O ASN A 30 8.894 8.966 -2.123 1.00 0.00 O ATOM 419 CB ASN A 30 10.270 6.922 -0.884 1.00 0.00 C ATOM 420 CG ASN A 30 10.218 6.140 -2.189 1.00 0.00 C ATOM 421 OD1 ASN A 30 10.018 4.927 -2.194 1.00 0.00 O ATOM 422 ND2 ASN A 30 10.389 6.831 -3.305 1.00 0.00 N ATOM 0 H ASN A 30 8.006 5.864 0.860 1.00 0.00 H new ATOM 0 HA ASN A 30 9.049 7.795 0.647 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.878 7.814 -1.034 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.775 6.316 -0.132 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.357 6.358 -4.208 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.553 7.837 -3.262 1.00 0.00 H new