USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 H2 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 21 SER OG : rot 154:sc= 0.26 USER MOD Set 1.2: A 23 LYS NZ :NH3+ -170:sc= 0.0362 (180deg=-0.723) USER MOD Set 2.1: A 1 GLY N :NH3+ 180:sc= -1.56 (180deg=-1.56) USER MOD Set 2.2: A 30 ASN : amide:sc= -0.151 K(o=-1.7,f=-2.9) USER MOD Single : A 7 SER OG : rot 180:sc= -0.0756 USER MOD Single : A 15 SER OG : rot -76:sc= 0.918 USER MOD Single : A 16 SER OG : rot -45:sc= -0.667! USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 134:sc= 0.268 (180deg=-1.92!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.876 7.005 0.719 1.00 0.00 N ATOM 2 CA GLY A 1 6.065 8.122 0.279 1.00 0.00 C ATOM 3 C GLY A 1 5.657 7.991 -1.178 1.00 0.00 C ATOM 4 O GLY A 1 5.226 8.961 -1.798 1.00 0.00 O ATOM 0 H3 GLY A 1 7.132 7.135 1.719 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.172 8.189 0.901 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.620 9.050 0.418 1.00 0.00 H new ATOM 8 N ILE A 2 5.786 6.785 -1.724 1.00 0.00 N ATOM 9 CA ILE A 2 5.420 6.530 -3.115 1.00 0.00 C ATOM 10 C ILE A 2 4.304 5.490 -3.175 1.00 0.00 C ATOM 11 O ILE A 2 4.436 4.410 -2.608 1.00 0.00 O ATOM 12 CB ILE A 2 6.636 6.029 -3.929 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.783 7.042 -3.851 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.243 5.778 -5.381 1.00 0.00 C ATOM 15 CD1 ILE A 2 9.057 6.575 -4.522 1.00 0.00 C ATOM 0 H ILE A 2 6.141 5.969 -1.225 1.00 0.00 H new ATOM 0 HA ILE A 2 5.075 7.467 -3.551 1.00 0.00 H new ATOM 0 HB ILE A 2 6.975 5.087 -3.498 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.462 7.976 -4.312 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.993 7.259 -2.804 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.112 5.426 -5.937 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.457 5.024 -5.420 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.879 6.705 -5.825 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.822 7.345 -4.425 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.403 5.657 -4.047 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.864 6.386 -5.578 1.00 0.00 H new ATOM 27 N PRO A 3 3.186 5.797 -3.848 1.00 0.00 N ATOM 28 CA PRO A 3 2.048 4.873 -3.956 1.00 0.00 C ATOM 29 C PRO A 3 2.422 3.558 -4.636 1.00 0.00 C ATOM 30 O PRO A 3 3.034 3.549 -5.704 1.00 0.00 O ATOM 31 CB PRO A 3 1.025 5.646 -4.798 1.00 0.00 C ATOM 32 CG PRO A 3 1.803 6.726 -5.472 1.00 0.00 C ATOM 33 CD PRO A 3 2.931 7.068 -4.542 1.00 0.00 C ATOM 0 HA PRO A 3 1.672 4.584 -2.974 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.544 4.995 -5.527 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.235 6.062 -4.172 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.182 6.389 -6.437 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.176 7.597 -5.662 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.810 7.415 -5.085 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.654 7.859 -3.846 1.00 0.00 H new ATOM 41 N CYS A 4 2.054 2.447 -4.009 1.00 0.00 N ATOM 42 CA CYS A 4 2.355 1.127 -4.550 1.00 0.00 C ATOM 43 C CYS A 4 1.151 0.541 -5.290 1.00 0.00 C ATOM 44 O CYS A 4 1.108 -0.654 -5.575 1.00 0.00 O ATOM 45 CB CYS A 4 2.805 0.184 -3.427 1.00 0.00 C ATOM 46 SG CYS A 4 4.214 0.823 -2.456 1.00 0.00 S ATOM 0 H CYS A 4 1.546 2.434 -3.125 1.00 0.00 H new ATOM 0 HA CYS A 4 3.167 1.234 -5.269 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.965 0.004 -2.757 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.079 -0.778 -3.860 1.00 0.00 H new ATOM 51 N GLY A 5 0.184 1.399 -5.606 1.00 0.00 N ATOM 52 CA GLY A 5 -1.009 0.975 -6.327 1.00 0.00 C ATOM 53 C GLY A 5 -2.026 0.262 -5.456 1.00 0.00 C ATOM 54 O GLY A 5 -3.220 0.553 -5.521 1.00 0.00 O ATOM 0 H GLY A 5 0.205 2.392 -5.373 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.479 1.848 -6.779 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.715 0.314 -7.142 1.00 0.00 H new ATOM 58 N GLU A 6 -1.554 -0.675 -4.656 1.00 0.00 N ATOM 59 CA GLU A 6 -2.419 -1.451 -3.772 1.00 0.00 C ATOM 60 C GLU A 6 -3.069 -0.566 -2.715 1.00 0.00 C ATOM 61 O GLU A 6 -2.590 0.534 -2.419 1.00 0.00 O ATOM 62 CB GLU A 6 -1.625 -2.561 -3.087 1.00 0.00 C ATOM 63 CG GLU A 6 -1.027 -3.573 -4.046 1.00 0.00 C ATOM 64 CD GLU A 6 -0.245 -4.645 -3.322 1.00 0.00 C ATOM 65 OE1 GLU A 6 0.721 -4.298 -2.612 1.00 0.00 O ATOM 66 OE2 GLU A 6 -0.593 -5.830 -3.444 1.00 0.00 O ATOM 0 H GLU A 6 -0.566 -0.923 -4.596 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.204 -1.892 -4.386 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.823 -2.112 -2.502 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.278 -3.081 -2.386 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.824 -4.036 -4.628 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.373 -3.061 -4.752 1.00 0.00 H new ATOM 73 N SER A 7 -4.158 -1.048 -2.132 1.00 0.00 N ATOM 74 CA SER A 7 -4.851 -0.298 -1.102 1.00 0.00 C ATOM 75 C SER A 7 -5.494 -1.234 -0.086 1.00 0.00 C ATOM 76 O SER A 7 -6.206 -2.189 -0.447 1.00 0.00 O ATOM 77 CB SER A 7 -5.936 0.593 -1.706 1.00 0.00 C ATOM 78 OG SER A 7 -5.615 0.986 -3.029 1.00 0.00 O ATOM 0 H SER A 7 -4.577 -1.951 -2.356 1.00 0.00 H new ATOM 0 HA SER A 7 -4.108 0.325 -0.604 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.887 0.060 -1.705 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.067 1.479 -1.085 1.00 0.00 H new ATOM 0 HG SER A 7 -6.331 1.553 -3.385 1.00 0.00 H new ATOM 84 N CYS A 8 -5.284 -0.916 1.186 1.00 0.00 N ATOM 85 CA CYS A 8 -5.858 -1.675 2.293 1.00 0.00 C ATOM 86 C CYS A 8 -7.343 -1.349 2.442 1.00 0.00 C ATOM 87 O CYS A 8 -7.939 -1.498 3.512 1.00 0.00 O ATOM 88 CB CYS A 8 -5.107 -1.393 3.602 1.00 0.00 C ATOM 89 SG CYS A 8 -3.450 -2.152 3.688 1.00 0.00 S ATOM 0 H CYS A 8 -4.711 -0.125 1.480 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.754 -2.737 2.071 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.008 -0.315 3.727 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.705 -1.757 4.437 1.00 0.00 H new ATOM 94 N VAL A 9 -7.938 -0.937 1.333 1.00 0.00 N ATOM 95 CA VAL A 9 -9.347 -0.637 1.271 1.00 0.00 C ATOM 96 C VAL A 9 -10.041 -1.908 0.829 1.00 0.00 C ATOM 97 O VAL A 9 -11.126 -2.244 1.295 1.00 0.00 O ATOM 98 CB VAL A 9 -9.663 0.493 0.265 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.127 0.898 0.346 1.00 0.00 C ATOM 100 CG2 VAL A 9 -8.762 1.694 0.496 1.00 0.00 C ATOM 0 H VAL A 9 -7.447 -0.803 0.449 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.688 -0.294 2.248 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.470 0.112 -0.738 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.324 1.695 -0.371 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.756 0.038 0.115 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.351 1.252 1.352 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.005 2.475 -0.225 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.913 2.073 1.507 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.721 1.397 0.372 1.00 0.00 H new ATOM 110 N TRP A 10 -9.361 -2.610 -0.074 1.00 0.00 N ATOM 111 CA TRP A 10 -9.845 -3.866 -0.612 1.00 0.00 C ATOM 112 C TRP A 10 -9.018 -5.034 -0.082 1.00 0.00 C ATOM 113 O TRP A 10 -9.572 -6.058 0.307 1.00 0.00 O ATOM 114 CB TRP A 10 -9.792 -3.858 -2.146 1.00 0.00 C ATOM 115 CG TRP A 10 -10.750 -2.900 -2.796 1.00 0.00 C ATOM 116 CD1 TRP A 10 -10.858 -1.558 -2.572 1.00 0.00 C ATOM 117 CD2 TRP A 10 -11.735 -3.221 -3.788 1.00 0.00 C ATOM 118 NE1 TRP A 10 -11.848 -1.025 -3.359 1.00 0.00 N ATOM 119 CE2 TRP A 10 -12.402 -2.025 -4.115 1.00 0.00 C ATOM 120 CE3 TRP A 10 -12.118 -4.402 -4.430 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -13.428 -1.978 -5.055 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -13.136 -4.353 -5.362 1.00 0.00 C ATOM 123 CH2 TRP A 10 -13.781 -3.149 -5.668 1.00 0.00 C ATOM 0 H TRP A 10 -8.459 -2.319 -0.450 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.880 -3.987 -0.293 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.779 -3.609 -2.461 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.001 -4.864 -2.510 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.252 -0.997 -1.876 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.126 -0.044 -3.378 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.627 -5.336 -4.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.927 -1.050 -5.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -13.440 -5.260 -5.864 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -14.573 -3.144 -6.402 1.00 0.00 H new ATOM 134 N ILE A 11 -7.686 -4.888 -0.081 1.00 0.00 N ATOM 135 CA ILE A 11 -6.806 -5.966 0.385 1.00 0.00 C ATOM 136 C ILE A 11 -5.476 -5.436 0.916 1.00 0.00 C ATOM 137 O ILE A 11 -5.035 -4.355 0.532 1.00 0.00 O ATOM 138 CB ILE A 11 -6.514 -7.005 -0.738 1.00 0.00 C ATOM 139 CG1 ILE A 11 -6.436 -6.340 -2.123 1.00 0.00 C ATOM 140 CG2 ILE A 11 -7.554 -8.117 -0.737 1.00 0.00 C ATOM 141 CD1 ILE A 11 -5.153 -5.577 -2.380 1.00 0.00 C ATOM 0 H ILE A 11 -7.201 -4.047 -0.393 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.345 -6.453 1.197 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.539 -7.444 -0.526 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.547 -7.108 -2.888 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.279 -5.657 -2.233 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.327 -8.829 -1.531 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.538 -8.629 0.225 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.543 -7.690 -0.905 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.183 -5.141 -3.379 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.047 -4.783 -1.640 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.304 -6.257 -2.306 1.00 0.00 H new ATOM 153 N PRO A 12 -4.809 -6.201 1.799 1.00 0.00 N ATOM 154 CA PRO A 12 -3.512 -5.808 2.355 1.00 0.00 C ATOM 155 C PRO A 12 -2.458 -5.741 1.255 1.00 0.00 C ATOM 156 O PRO A 12 -2.520 -6.495 0.286 1.00 0.00 O ATOM 157 CB PRO A 12 -3.175 -6.917 3.355 1.00 0.00 C ATOM 158 CG PRO A 12 -4.449 -7.664 3.569 1.00 0.00 C ATOM 159 CD PRO A 12 -5.245 -7.508 2.305 1.00 0.00 C ATOM 0 HA PRO A 12 -3.539 -4.823 2.820 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.397 -7.573 2.965 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.802 -6.501 4.291 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.253 -8.716 3.778 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.995 -7.265 4.424 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.034 -8.307 1.594 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.318 -7.529 2.498 1.00 0.00 H new ATOM 167 N CYS A 13 -1.521 -4.822 1.395 1.00 0.00 N ATOM 168 CA CYS A 13 -0.480 -4.637 0.390 1.00 0.00 C ATOM 169 C CYS A 13 0.478 -5.822 0.324 1.00 0.00 C ATOM 170 O CYS A 13 1.245 -6.061 1.257 1.00 0.00 O ATOM 171 CB CYS A 13 0.336 -3.385 0.709 1.00 0.00 C ATOM 172 SG CYS A 13 -0.584 -2.081 1.589 1.00 0.00 S ATOM 0 H CYS A 13 -1.456 -4.190 2.193 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.985 -4.542 -0.571 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.197 -3.673 1.312 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.723 -2.972 -0.223 1.00 0.00 H new ATOM 177 N ILE A 14 0.497 -6.520 -0.802 1.00 0.00 N ATOM 178 CA ILE A 14 1.432 -7.616 -0.983 1.00 0.00 C ATOM 179 C ILE A 14 2.830 -7.008 -1.065 1.00 0.00 C ATOM 180 O ILE A 14 3.823 -7.568 -0.576 1.00 0.00 O ATOM 181 CB ILE A 14 1.128 -8.453 -2.259 1.00 0.00 C ATOM 182 CG1 ILE A 14 -0.099 -9.354 -2.047 1.00 0.00 C ATOM 183 CG2 ILE A 14 2.331 -9.297 -2.662 1.00 0.00 C ATOM 184 CD1 ILE A 14 -1.422 -8.620 -2.043 1.00 0.00 C ATOM 0 H ILE A 14 -0.119 -6.348 -1.596 1.00 0.00 H new ATOM 0 HA ILE A 14 1.346 -8.306 -0.143 1.00 0.00 H new ATOM 0 HB ILE A 14 0.911 -7.753 -3.066 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.119 -10.110 -2.832 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.012 -9.882 -1.100 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.089 -9.871 -3.557 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.180 -8.645 -2.867 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.585 -9.979 -1.851 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.233 -9.332 -1.888 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.427 -7.883 -1.240 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.561 -8.115 -2.999 1.00 0.00 H new ATOM 196 N SER A 15 2.874 -5.814 -1.652 1.00 0.00 N ATOM 197 CA SER A 15 4.102 -5.050 -1.799 1.00 0.00 C ATOM 198 C SER A 15 4.697 -4.665 -0.445 1.00 0.00 C ATOM 199 O SER A 15 5.806 -4.126 -0.370 1.00 0.00 O ATOM 200 CB SER A 15 3.833 -3.807 -2.635 1.00 0.00 C ATOM 201 OG SER A 15 2.803 -3.019 -2.066 1.00 0.00 O ATOM 0 H SER A 15 2.052 -5.350 -2.040 1.00 0.00 H new ATOM 0 HA SER A 15 4.834 -5.679 -2.306 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.745 -3.215 -2.715 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.553 -4.100 -3.647 1.00 0.00 H new ATOM 0 HG SER A 15 1.935 -3.436 -2.246 1.00 0.00 H new ATOM 207 N SER A 16 3.975 -4.960 0.629 1.00 0.00 N ATOM 208 CA SER A 16 4.472 -4.675 1.964 1.00 0.00 C ATOM 209 C SER A 16 5.743 -5.472 2.201 1.00 0.00 C ATOM 210 O SER A 16 6.646 -5.033 2.917 1.00 0.00 O ATOM 211 CB SER A 16 3.428 -4.996 3.034 1.00 0.00 C ATOM 212 OG SER A 16 2.396 -4.026 3.034 1.00 0.00 O ATOM 0 H SER A 16 3.052 -5.393 0.600 1.00 0.00 H new ATOM 0 HA SER A 16 4.687 -3.609 2.036 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.005 -5.984 2.852 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.903 -5.029 4.014 1.00 0.00 H new ATOM 0 HG SER A 16 2.789 -3.130 2.975 1.00 0.00 H new ATOM 218 N ALA A 17 5.812 -6.638 1.558 1.00 0.00 N ATOM 219 CA ALA A 17 6.975 -7.504 1.661 1.00 0.00 C ATOM 220 C ALA A 17 8.234 -6.794 1.174 1.00 0.00 C ATOM 221 O ALA A 17 9.344 -7.136 1.574 1.00 0.00 O ATOM 222 CB ALA A 17 6.750 -8.787 0.874 1.00 0.00 C ATOM 0 H ALA A 17 5.070 -7.001 0.959 1.00 0.00 H new ATOM 0 HA ALA A 17 7.117 -7.757 2.712 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.629 -9.426 0.960 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.881 -9.310 1.272 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.579 -8.545 -0.175 1.00 0.00 H new ATOM 228 N ILE A 18 8.053 -5.800 0.311 1.00 0.00 N ATOM 229 CA ILE A 18 9.182 -5.050 -0.217 1.00 0.00 C ATOM 230 C ILE A 18 9.199 -3.600 0.277 1.00 0.00 C ATOM 231 O ILE A 18 9.756 -2.721 -0.385 1.00 0.00 O ATOM 232 CB ILE A 18 9.241 -5.088 -1.762 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.891 -4.712 -2.380 1.00 0.00 C ATOM 234 CG2 ILE A 18 9.682 -6.466 -2.236 1.00 0.00 C ATOM 235 CD1 ILE A 18 7.891 -4.710 -3.893 1.00 0.00 C ATOM 0 H ILE A 18 7.142 -5.498 -0.034 1.00 0.00 H new ATOM 0 HA ILE A 18 10.072 -5.548 0.167 1.00 0.00 H new ATOM 0 HB ILE A 18 9.973 -4.350 -2.092 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.133 -5.411 -2.027 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.602 -3.723 -2.025 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.720 -6.481 -3.325 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.671 -6.689 -1.835 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.971 -7.215 -1.887 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.901 -4.434 -4.256 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.624 -3.990 -4.256 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.148 -5.704 -4.258 1.00 0.00 H new ATOM 247 N GLY A 19 8.642 -3.356 1.465 1.00 0.00 N ATOM 248 CA GLY A 19 8.688 -2.014 2.029 1.00 0.00 C ATOM 249 C GLY A 19 7.402 -1.199 1.944 1.00 0.00 C ATOM 250 O GLY A 19 7.284 -0.182 2.633 1.00 0.00 O ATOM 0 H GLY A 19 8.167 -4.052 2.039 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.973 -2.094 3.078 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.479 -1.458 1.525 1.00 0.00 H new ATOM 254 N CYS A 20 6.449 -1.590 1.114 1.00 0.00 N ATOM 255 CA CYS A 20 5.213 -0.812 1.002 1.00 0.00 C ATOM 256 C CYS A 20 4.355 -0.935 2.262 1.00 0.00 C ATOM 257 O CYS A 20 4.254 -2.000 2.855 1.00 0.00 O ATOM 258 CB CYS A 20 4.405 -1.231 -0.224 1.00 0.00 C ATOM 259 SG CYS A 20 5.199 -0.836 -1.819 1.00 0.00 S ATOM 0 H CYS A 20 6.497 -2.418 0.520 1.00 0.00 H new ATOM 0 HA CYS A 20 5.503 0.232 0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.226 -2.305 -0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.431 -0.744 -0.186 1.00 0.00 H new ATOM 264 N SER A 21 3.736 0.160 2.669 1.00 0.00 N ATOM 265 CA SER A 21 2.888 0.162 3.850 1.00 0.00 C ATOM 266 C SER A 21 1.683 1.058 3.610 1.00 0.00 C ATOM 267 O SER A 21 1.834 2.232 3.257 1.00 0.00 O ATOM 268 CB SER A 21 3.682 0.642 5.070 1.00 0.00 C ATOM 269 OG SER A 21 4.391 1.841 4.782 1.00 0.00 O ATOM 0 H SER A 21 3.805 1.062 2.198 1.00 0.00 H new ATOM 0 HA SER A 21 2.540 -0.852 4.046 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.003 0.810 5.906 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.383 -0.133 5.379 1.00 0.00 H new ATOM 0 HG SER A 21 4.535 2.343 5.611 1.00 0.00 H new ATOM 275 N CYS A 22 0.487 0.517 3.772 1.00 0.00 N ATOM 276 CA CYS A 22 -0.704 1.306 3.540 1.00 0.00 C ATOM 277 C CYS A 22 -0.939 2.307 4.656 1.00 0.00 C ATOM 278 O CYS A 22 -0.934 1.975 5.839 1.00 0.00 O ATOM 279 CB CYS A 22 -1.944 0.430 3.319 1.00 0.00 C ATOM 280 SG CYS A 22 -2.308 -0.766 4.638 1.00 0.00 S ATOM 0 H CYS A 22 0.319 -0.448 4.058 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.532 1.865 2.620 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.809 1.081 3.195 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.819 -0.115 2.383 1.00 0.00 H new ATOM 285 N LYS A 23 -1.162 3.534 4.245 1.00 0.00 N ATOM 286 CA LYS A 23 -1.437 4.631 5.142 1.00 0.00 C ATOM 287 C LYS A 23 -2.648 5.348 4.584 1.00 0.00 C ATOM 288 O LYS A 23 -2.741 5.543 3.370 1.00 0.00 O ATOM 289 CB LYS A 23 -0.216 5.551 5.267 1.00 0.00 C ATOM 290 CG LYS A 23 0.361 6.019 3.938 1.00 0.00 C ATOM 291 CD LYS A 23 1.758 6.600 4.107 1.00 0.00 C ATOM 292 CE LYS A 23 2.848 5.553 3.887 1.00 0.00 C ATOM 293 NZ LYS A 23 2.720 4.381 4.800 1.00 0.00 N ATOM 0 H LYS A 23 -1.157 3.802 3.261 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.645 4.282 6.154 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.494 6.425 5.856 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.562 5.027 5.822 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.396 5.182 3.241 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.296 6.771 3.500 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.896 7.420 3.402 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.857 7.020 5.108 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.810 5.208 2.854 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.824 6.016 4.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.572 3.789 4.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.613 4.714 5.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.885 3.822 4.532 1.00 0.00 H new ATOM 307 N SER A 24 -3.609 5.653 5.444 1.00 0.00 N ATOM 308 CA SER A 24 -4.857 6.266 5.006 1.00 0.00 C ATOM 309 C SER A 24 -5.558 5.297 4.050 1.00 0.00 C ATOM 310 O SER A 24 -6.254 5.694 3.119 1.00 0.00 O ATOM 311 CB SER A 24 -4.593 7.617 4.328 1.00 0.00 C ATOM 312 OG SER A 24 -3.828 8.463 5.173 1.00 0.00 O ATOM 0 H SER A 24 -3.550 5.487 6.449 1.00 0.00 H new ATOM 0 HA SER A 24 -5.498 6.460 5.866 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.064 7.460 3.388 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.540 8.098 4.085 1.00 0.00 H new ATOM 0 HG SER A 24 -3.669 9.318 4.722 1.00 0.00 H new ATOM 318 N LYS A 25 -5.326 4.003 4.316 1.00 0.00 N ATOM 319 CA LYS A 25 -5.874 2.889 3.539 1.00 0.00 C ATOM 320 C LYS A 25 -5.200 2.711 2.173 1.00 0.00 C ATOM 321 O LYS A 25 -5.478 1.738 1.480 1.00 0.00 O ATOM 322 CB LYS A 25 -7.394 2.997 3.378 1.00 0.00 C ATOM 323 CG LYS A 25 -8.169 2.176 4.401 1.00 0.00 C ATOM 324 CD LYS A 25 -9.659 2.172 4.102 1.00 0.00 C ATOM 325 CE LYS A 25 -10.419 1.226 5.024 1.00 0.00 C ATOM 326 NZ LYS A 25 -10.068 -0.205 4.784 1.00 0.00 N ATOM 0 H LYS A 25 -4.740 3.699 5.094 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.651 1.995 4.121 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.688 4.043 3.464 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.670 2.670 2.376 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.795 1.152 4.405 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.999 2.581 5.398 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.054 3.182 4.212 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.821 1.877 3.065 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.202 1.482 6.061 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.490 1.364 4.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.901 -0.679 5.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.851 -0.676 4.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.207 -0.259 4.203 1.00 0.00 H new ATOM 340 N VAL A 26 -4.307 3.616 1.786 1.00 0.00 N ATOM 341 CA VAL A 26 -3.615 3.483 0.502 1.00 0.00 C ATOM 342 C VAL A 26 -2.175 3.024 0.732 1.00 0.00 C ATOM 343 O VAL A 26 -1.485 3.550 1.603 1.00 0.00 O ATOM 344 CB VAL A 26 -3.622 4.803 -0.299 1.00 0.00 C ATOM 345 CG1 VAL A 26 -3.211 4.550 -1.743 1.00 0.00 C ATOM 346 CG2 VAL A 26 -4.989 5.468 -0.239 1.00 0.00 C ATOM 0 H VAL A 26 -4.046 4.438 2.330 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.152 2.738 -0.085 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.898 5.480 0.154 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.221 5.490 -2.294 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.207 4.126 -1.767 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.910 3.852 -2.203 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.968 6.396 -0.811 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.738 4.798 -0.661 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.242 5.687 0.798 1.00 0.00 H new ATOM 356 N CYS A 27 -1.727 2.028 -0.022 1.00 0.00 N ATOM 357 CA CYS A 27 -0.375 1.495 0.146 1.00 0.00 C ATOM 358 C CYS A 27 0.691 2.415 -0.447 1.00 0.00 C ATOM 359 O CYS A 27 0.645 2.756 -1.628 1.00 0.00 O ATOM 360 CB CYS A 27 -0.278 0.108 -0.490 1.00 0.00 C ATOM 361 SG CYS A 27 -1.533 -1.064 0.118 1.00 0.00 S ATOM 0 H CYS A 27 -2.274 1.573 -0.753 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.185 1.426 1.217 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.378 0.206 -1.571 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.713 -0.302 -0.297 1.00 0.00 H new ATOM 366 N TYR A 28 1.668 2.786 0.380 1.00 0.00 N ATOM 367 CA TYR A 28 2.772 3.638 -0.051 1.00 0.00 C ATOM 368 C TYR A 28 4.086 3.109 0.487 1.00 0.00 C ATOM 369 O TYR A 28 4.177 2.688 1.640 1.00 0.00 O ATOM 370 CB TYR A 28 2.644 5.082 0.446 1.00 0.00 C ATOM 371 CG TYR A 28 1.631 5.958 -0.260 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.280 5.647 -0.277 1.00 0.00 C ATOM 373 CD2 TYR A 28 2.040 7.125 -0.893 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.631 6.470 -0.912 1.00 0.00 C ATOM 375 CE2 TYR A 28 1.135 7.952 -1.526 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.199 7.620 -1.534 1.00 0.00 C ATOM 377 OH TYR A 28 -1.106 8.440 -2.162 1.00 0.00 O ATOM 0 H TYR A 28 1.715 2.506 1.360 1.00 0.00 H new ATOM 0 HA TYR A 28 2.741 3.627 -1.141 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.391 5.056 1.506 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.621 5.558 0.364 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.066 4.749 0.213 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.087 7.390 -0.890 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.680 6.212 -0.920 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.473 8.855 -2.012 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.638 9.209 -2.549 1.00 0.00 H new ATOM 387 N ARG A 29 5.103 3.190 -0.330 1.00 0.00 N ATOM 388 CA ARG A 29 6.440 2.787 0.055 1.00 0.00 C ATOM 389 C ARG A 29 7.189 4.046 0.445 1.00 0.00 C ATOM 390 O ARG A 29 7.630 4.796 -0.430 1.00 0.00 O ATOM 391 CB ARG A 29 7.150 2.078 -1.098 1.00 0.00 C ATOM 392 CG ARG A 29 8.417 1.345 -0.683 1.00 0.00 C ATOM 393 CD ARG A 29 9.065 0.651 -1.869 1.00 0.00 C ATOM 394 NE ARG A 29 8.087 -0.104 -2.653 1.00 0.00 N ATOM 395 CZ ARG A 29 8.389 -0.839 -3.721 1.00 0.00 C ATOM 396 NH1 ARG A 29 9.656 -0.985 -4.098 1.00 0.00 N ATOM 397 NH2 ARG A 29 7.419 -1.439 -4.399 1.00 0.00 N ATOM 0 H ARG A 29 5.032 3.538 -1.286 1.00 0.00 H new ATOM 0 HA ARG A 29 6.401 2.084 0.887 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.462 1.365 -1.552 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.401 2.812 -1.864 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.121 2.051 -0.243 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.180 0.610 0.086 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.548 1.392 -2.506 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.846 -0.022 -1.515 1.00 0.00 H new ATOM 0 HE ARG A 29 7.110 -0.065 -2.362 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.401 -0.533 -3.568 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.883 -1.549 -4.917 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.449 -1.336 -4.101 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.643 -2.004 -5.218 1.00 0.00 H new ATOM 411 N ASN A 30 7.264 4.298 1.752 1.00 0.00 N ATOM 412 CA ASN A 30 7.900 5.502 2.305 1.00 0.00 C ATOM 413 C ASN A 30 7.043 6.731 1.999 1.00 0.00 C ATOM 414 O ASN A 30 6.522 7.380 2.904 1.00 0.00 O ATOM 415 CB ASN A 30 9.331 5.679 1.768 1.00 0.00 C ATOM 416 CG ASN A 30 10.054 6.869 2.381 1.00 0.00 C ATOM 417 OD1 ASN A 30 9.689 8.018 2.156 1.00 0.00 O ATOM 418 ND2 ASN A 30 11.091 6.598 3.158 1.00 0.00 N ATOM 0 H ASN A 30 6.885 3.672 2.463 1.00 0.00 H new ATOM 0 HA ASN A 30 7.974 5.386 3.386 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.902 4.772 1.967 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.294 5.802 0.686 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.615 7.358 3.592 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.366 5.630 3.323 1.00 0.00 H new TER 425 ASN A 30