USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 207 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 31 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD Set 1.1: A 17 THR OG1 : rot 130:sc= 0.988 USER MOD Set 1.2: A 30 LYS NZ :NH3+ -143:sc= 2.3 (180deg=1.17) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.217 (180deg=-0.217) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 168:sc= -0.0291 (180deg=-0.233) USER MOD Single : A 14 LYS NZ :NH3+ -171:sc=-0.00127 (180deg=-0.0839) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -137:sc= 1.12 (180deg=-0.9) USER MOD Single : A 25 TYR OH : rot -46:sc= 0.638 USER MOD Single : A 31 ASN : amide:sc= -0.151 X(o=-0.15,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.085 3.202 3.337 1.00 0.00 N ATOM 2 CA GLY A 1 4.132 4.192 2.278 1.00 0.00 C ATOM 3 C GLY A 1 4.857 3.704 1.034 1.00 0.00 C ATOM 4 O GLY A 1 4.615 4.203 -0.065 1.00 0.00 O ATOM 0 H2 GLY A 1 3.579 3.594 4.157 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.114 4.476 2.010 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.626 5.090 2.650 1.00 0.00 H new ATOM 8 N SER A 2 5.749 2.737 1.201 1.00 0.00 N ATOM 9 CA SER A 2 6.514 2.200 0.079 1.00 0.00 C ATOM 10 C SER A 2 5.765 1.059 -0.608 1.00 0.00 C ATOM 11 O SER A 2 5.604 -0.026 -0.046 1.00 0.00 O ATOM 12 CB SER A 2 7.887 1.719 0.555 1.00 0.00 C ATOM 13 OG SER A 2 8.684 1.279 -0.534 1.00 0.00 O ATOM 0 H SER A 2 5.962 2.307 2.101 1.00 0.00 H new ATOM 0 HA SER A 2 6.649 3.001 -0.648 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.397 2.528 1.078 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.762 0.905 1.270 1.00 0.00 H new ATOM 0 HG SER A 2 9.556 0.979 -0.201 1.00 0.00 H new ATOM 19 N ILE A 3 5.316 1.306 -1.829 1.00 0.00 N ATOM 20 CA ILE A 3 4.585 0.304 -2.601 1.00 0.00 C ATOM 21 C ILE A 3 5.473 -0.883 -3.007 1.00 0.00 C ATOM 22 O ILE A 3 5.118 -2.030 -2.734 1.00 0.00 O ATOM 23 CB ILE A 3 3.926 0.911 -3.869 1.00 0.00 C ATOM 24 CG1 ILE A 3 2.751 1.826 -3.502 1.00 0.00 C ATOM 25 CG2 ILE A 3 3.461 -0.188 -4.813 1.00 0.00 C ATOM 26 CD1 ILE A 3 3.164 3.181 -2.966 1.00 0.00 C ATOM 0 H ILE A 3 5.444 2.195 -2.312 1.00 0.00 H new ATOM 0 HA ILE A 3 3.801 -0.061 -1.938 1.00 0.00 H new ATOM 0 HB ILE A 3 4.680 1.513 -4.376 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.128 1.971 -4.385 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.134 1.325 -2.756 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.002 0.260 -5.695 1.00 0.00 H new ATOM 0 HG22 ILE A 3 4.316 -0.793 -5.116 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.732 -0.819 -4.305 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.275 3.766 -2.731 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.760 3.049 -2.063 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.755 3.705 -3.718 1.00 0.00 H new ATOM 38 N PRO A 4 6.629 -0.639 -3.672 1.00 0.00 N ATOM 39 CA PRO A 4 7.528 -1.720 -4.115 1.00 0.00 C ATOM 40 C PRO A 4 7.961 -2.643 -2.980 1.00 0.00 C ATOM 41 O PRO A 4 8.165 -3.837 -3.185 1.00 0.00 O ATOM 42 CB PRO A 4 8.738 -0.975 -4.682 1.00 0.00 C ATOM 43 CG PRO A 4 8.212 0.359 -5.073 1.00 0.00 C ATOM 44 CD PRO A 4 7.148 0.687 -4.066 1.00 0.00 C ATOM 0 HA PRO A 4 7.033 -2.375 -4.832 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.531 -0.886 -3.940 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.161 -1.500 -5.538 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.003 1.109 -5.066 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.802 0.338 -6.083 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.556 1.229 -3.213 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.366 1.313 -4.497 1.00 0.00 H new ATOM 52 N ALA A 5 8.100 -2.083 -1.788 1.00 0.00 N ATOM 53 CA ALA A 5 8.512 -2.859 -0.627 1.00 0.00 C ATOM 54 C ALA A 5 7.368 -3.721 -0.104 1.00 0.00 C ATOM 55 O ALA A 5 7.588 -4.724 0.574 1.00 0.00 O ATOM 56 CB ALA A 5 9.026 -1.940 0.471 1.00 0.00 C ATOM 0 H ALA A 5 7.934 -1.095 -1.599 1.00 0.00 H new ATOM 0 HA ALA A 5 9.319 -3.523 -0.937 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.330 -2.536 1.332 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.881 -1.374 0.101 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.236 -1.250 0.768 1.00 0.00 H new ATOM 62 N CYS A 6 6.144 -3.310 -0.395 1.00 0.00 N ATOM 63 CA CYS A 6 4.975 -4.039 0.064 1.00 0.00 C ATOM 64 C CYS A 6 4.639 -5.225 -0.832 1.00 0.00 C ATOM 65 O CYS A 6 4.582 -6.361 -0.364 1.00 0.00 O ATOM 66 CB CYS A 6 3.767 -3.118 0.153 1.00 0.00 C ATOM 67 SG CYS A 6 2.329 -3.896 0.949 1.00 0.00 S ATOM 0 H CYS A 6 5.936 -2.477 -0.946 1.00 0.00 H new ATOM 0 HA CYS A 6 5.220 -4.424 1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.042 -2.222 0.710 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.489 -2.797 -0.851 1.00 0.00 H new ATOM 72 N GLY A 7 4.383 -4.951 -2.109 1.00 0.00 N ATOM 73 CA GLY A 7 4.015 -6.009 -3.038 1.00 0.00 C ATOM 74 C GLY A 7 2.531 -6.348 -2.961 1.00 0.00 C ATOM 75 O GLY A 7 1.900 -6.659 -3.973 1.00 0.00 O ATOM 0 H GLY A 7 4.423 -4.017 -2.517 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.264 -5.702 -4.054 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.602 -6.901 -2.822 1.00 0.00 H new ATOM 79 N GLU A 8 1.986 -6.284 -1.749 1.00 0.00 N ATOM 80 CA GLU A 8 0.578 -6.576 -1.487 1.00 0.00 C ATOM 81 C GLU A 8 -0.343 -5.670 -2.306 1.00 0.00 C ATOM 82 O GLU A 8 -0.087 -4.475 -2.451 1.00 0.00 O ATOM 83 CB GLU A 8 0.286 -6.371 0.000 1.00 0.00 C ATOM 84 CG GLU A 8 -1.115 -6.773 0.420 1.00 0.00 C ATOM 85 CD GLU A 8 -1.179 -8.197 0.916 1.00 0.00 C ATOM 86 OE1 GLU A 8 -0.563 -8.482 1.966 1.00 0.00 O ATOM 87 OE2 GLU A 8 -1.846 -9.022 0.269 1.00 0.00 O ATOM 0 H GLU A 8 2.512 -6.026 -0.914 1.00 0.00 H new ATOM 0 HA GLU A 8 0.388 -7.610 -1.775 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.007 -6.945 0.583 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.440 -5.321 0.248 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.463 -6.101 1.205 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.793 -6.654 -0.425 1.00 0.00 H new ATOM 94 N SER A 9 -1.423 -6.236 -2.820 1.00 0.00 N ATOM 95 CA SER A 9 -2.382 -5.471 -3.599 1.00 0.00 C ATOM 96 C SER A 9 -3.770 -5.572 -2.973 1.00 0.00 C ATOM 97 O SER A 9 -4.354 -6.652 -2.901 1.00 0.00 O ATOM 98 CB SER A 9 -2.406 -5.978 -5.040 1.00 0.00 C ATOM 99 OG SER A 9 -1.103 -5.979 -5.599 1.00 0.00 O ATOM 0 H SER A 9 -1.657 -7.223 -2.712 1.00 0.00 H new ATOM 0 HA SER A 9 -2.081 -4.423 -3.603 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.818 -6.987 -5.068 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.063 -5.348 -5.640 1.00 0.00 H new ATOM 0 HG SER A 9 -1.143 -6.309 -6.521 1.00 0.00 H new ATOM 105 N CYS A 10 -4.294 -4.442 -2.521 1.00 0.00 N ATOM 106 CA CYS A 10 -5.609 -4.400 -1.897 1.00 0.00 C ATOM 107 C CYS A 10 -6.706 -4.170 -2.932 1.00 0.00 C ATOM 108 O CYS A 10 -7.555 -3.301 -2.765 1.00 0.00 O ATOM 109 CB CYS A 10 -5.645 -3.301 -0.831 1.00 0.00 C ATOM 110 SG CYS A 10 -4.982 -1.696 -1.387 1.00 0.00 S ATOM 0 H CYS A 10 -3.826 -3.537 -2.575 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.793 -5.365 -1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.675 -3.162 -0.504 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.077 -3.634 0.038 1.00 0.00 H new ATOM 115 N PHE A 11 -6.677 -4.949 -4.007 1.00 0.00 N ATOM 116 CA PHE A 11 -7.667 -4.817 -5.070 1.00 0.00 C ATOM 117 C PHE A 11 -9.069 -5.169 -4.576 1.00 0.00 C ATOM 118 O PHE A 11 -10.045 -4.503 -4.927 1.00 0.00 O ATOM 119 CB PHE A 11 -7.275 -5.667 -6.293 1.00 0.00 C ATOM 120 CG PHE A 11 -6.893 -7.092 -5.983 1.00 0.00 C ATOM 121 CD1 PHE A 11 -7.860 -8.062 -5.770 1.00 0.00 C ATOM 122 CD2 PHE A 11 -5.558 -7.462 -5.925 1.00 0.00 C ATOM 123 CE1 PHE A 11 -7.504 -9.370 -5.499 1.00 0.00 C ATOM 124 CE2 PHE A 11 -5.196 -8.768 -5.657 1.00 0.00 C ATOM 125 CZ PHE A 11 -6.171 -9.723 -5.442 1.00 0.00 C ATOM 0 H PHE A 11 -5.981 -5.677 -4.166 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.686 -3.772 -5.379 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.110 -5.675 -6.994 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.439 -5.184 -6.799 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.905 -7.792 -5.816 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.791 -6.720 -6.091 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.268 -10.115 -5.332 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.152 -9.042 -5.616 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.890 -10.744 -5.230 1.00 0.00 H new ATOM 135 N LYS A 12 -9.163 -6.208 -3.754 1.00 0.00 N ATOM 136 CA LYS A 12 -10.439 -6.651 -3.202 1.00 0.00 C ATOM 137 C LYS A 12 -10.227 -7.310 -1.847 1.00 0.00 C ATOM 138 O LYS A 12 -10.838 -8.331 -1.541 1.00 0.00 O ATOM 139 CB LYS A 12 -11.132 -7.649 -4.143 1.00 0.00 C ATOM 140 CG LYS A 12 -11.631 -7.046 -5.447 1.00 0.00 C ATOM 141 CD LYS A 12 -12.367 -8.073 -6.296 1.00 0.00 C ATOM 142 CE LYS A 12 -13.605 -8.601 -5.586 1.00 0.00 C ATOM 143 NZ LYS A 12 -14.561 -7.510 -5.248 1.00 0.00 N ATOM 0 H LYS A 12 -8.363 -6.764 -3.453 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.074 -5.772 -3.089 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -10.435 -8.455 -4.374 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.976 -8.097 -3.619 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.295 -6.209 -5.231 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.787 -6.646 -6.009 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.656 -7.622 -7.245 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.698 -8.902 -6.527 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.102 -9.335 -6.221 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.307 -9.118 -4.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -15.469 -7.923 -4.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.174 -6.937 -4.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.708 -6.907 -6.082 1.00 0.00 H new ATOM 157 N GLY A 13 -9.355 -6.723 -1.043 1.00 0.00 N ATOM 158 CA GLY A 13 -9.073 -7.273 0.265 1.00 0.00 C ATOM 159 C GLY A 13 -8.076 -6.434 1.029 1.00 0.00 C ATOM 160 O GLY A 13 -7.297 -5.693 0.431 1.00 0.00 O ATOM 0 H GLY A 13 -8.837 -5.875 -1.273 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.999 -7.345 0.835 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.686 -8.286 0.156 1.00 0.00 H new ATOM 164 N LYS A 14 -8.101 -6.548 2.350 1.00 0.00 N ATOM 165 CA LYS A 14 -7.191 -5.802 3.204 1.00 0.00 C ATOM 166 C LYS A 14 -5.772 -6.345 3.082 1.00 0.00 C ATOM 167 O LYS A 14 -5.581 -7.514 2.749 1.00 0.00 O ATOM 168 CB LYS A 14 -7.671 -5.839 4.669 1.00 0.00 C ATOM 169 CG LYS A 14 -8.006 -7.232 5.207 1.00 0.00 C ATOM 170 CD LYS A 14 -6.757 -8.064 5.472 1.00 0.00 C ATOM 171 CE LYS A 14 -7.090 -9.422 6.069 1.00 0.00 C ATOM 172 NZ LYS A 14 -7.629 -9.306 7.451 1.00 0.00 N ATOM 0 H LYS A 14 -8.747 -7.155 2.855 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.184 -4.763 2.875 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.898 -5.399 5.300 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.555 -5.208 4.761 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.578 -7.135 6.130 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.642 -7.753 4.491 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.210 -8.203 4.540 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.098 -7.522 6.150 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.820 -9.927 5.436 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.194 -10.043 6.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.699 -10.252 7.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.993 -8.715 8.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.572 -8.869 7.420 1.00 0.00 H new ATOM 186 N CYS A 15 -4.789 -5.502 3.355 1.00 0.00 N ATOM 187 CA CYS A 15 -3.392 -5.909 3.282 1.00 0.00 C ATOM 188 C CYS A 15 -3.102 -6.972 4.339 1.00 0.00 C ATOM 189 O CYS A 15 -3.491 -6.820 5.501 1.00 0.00 O ATOM 190 CB CYS A 15 -2.480 -4.702 3.501 1.00 0.00 C ATOM 191 SG CYS A 15 -3.055 -3.174 2.683 1.00 0.00 S ATOM 0 H CYS A 15 -4.931 -4.530 3.630 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.200 -6.325 2.293 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.391 -4.517 4.571 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.482 -4.943 3.135 1.00 0.00 H new ATOM 196 N TYR A 16 -2.429 -8.041 3.940 1.00 0.00 N ATOM 197 CA TYR A 16 -2.094 -9.115 4.858 1.00 0.00 C ATOM 198 C TYR A 16 -0.765 -8.829 5.539 1.00 0.00 C ATOM 199 O TYR A 16 -0.620 -9.028 6.746 1.00 0.00 O ATOM 200 CB TYR A 16 -2.034 -10.463 4.131 1.00 0.00 C ATOM 201 CG TYR A 16 -3.373 -10.931 3.598 1.00 0.00 C ATOM 202 CD1 TYR A 16 -3.995 -10.275 2.543 1.00 0.00 C ATOM 203 CD2 TYR A 16 -4.010 -12.033 4.151 1.00 0.00 C ATOM 204 CE1 TYR A 16 -5.215 -10.700 2.057 1.00 0.00 C ATOM 205 CE2 TYR A 16 -5.232 -12.465 3.671 1.00 0.00 C ATOM 206 CZ TYR A 16 -5.830 -11.794 2.625 1.00 0.00 C ATOM 207 OH TYR A 16 -7.048 -12.219 2.149 1.00 0.00 O ATOM 0 H TYR A 16 -2.104 -8.186 2.984 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.877 -9.170 5.614 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.330 -10.387 3.302 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.642 -11.216 4.814 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.515 -9.417 2.095 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.544 -12.561 4.969 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.685 -10.178 1.236 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.716 -13.323 4.113 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.343 -13.003 2.658 1.00 0.00 H new ATOM 217 N THR A 17 0.202 -8.369 4.756 1.00 0.00 N ATOM 218 CA THR A 17 1.524 -8.063 5.279 1.00 0.00 C ATOM 219 C THR A 17 1.497 -6.847 6.221 1.00 0.00 C ATOM 220 O THR A 17 1.167 -5.711 5.827 1.00 0.00 O ATOM 221 CB THR A 17 2.551 -7.852 4.141 1.00 0.00 C ATOM 222 OG1 THR A 17 3.796 -7.349 4.659 1.00 0.00 O ATOM 223 CG2 THR A 17 2.012 -6.903 3.093 1.00 0.00 C ATOM 0 H THR A 17 0.094 -8.200 3.756 1.00 0.00 H new ATOM 0 HA THR A 17 1.841 -8.928 5.862 1.00 0.00 H new ATOM 0 HB THR A 17 2.730 -8.822 3.676 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.536 -7.891 4.315 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.753 -6.772 2.305 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.097 -7.314 2.666 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.797 -5.938 3.552 1.00 0.00 H new ATOM 231 N PRO A 18 1.859 -7.088 7.491 1.00 0.00 N ATOM 232 CA PRO A 18 1.892 -6.055 8.526 1.00 0.00 C ATOM 233 C PRO A 18 2.758 -4.878 8.114 1.00 0.00 C ATOM 234 O PRO A 18 3.847 -5.052 7.564 1.00 0.00 O ATOM 235 CB PRO A 18 2.500 -6.771 9.736 1.00 0.00 C ATOM 236 CG PRO A 18 2.229 -8.215 9.499 1.00 0.00 C ATOM 237 CD PRO A 18 2.266 -8.401 8.008 1.00 0.00 C ATOM 0 HA PRO A 18 0.904 -5.638 8.724 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.570 -6.577 9.814 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.046 -6.431 10.666 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.977 -8.838 9.989 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.259 -8.502 9.905 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.262 -8.678 7.662 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.586 -9.189 7.684 1.00 0.00 H new ATOM 245 N GLY A 19 2.260 -3.682 8.359 1.00 0.00 N ATOM 246 CA GLY A 19 2.991 -2.497 7.988 1.00 0.00 C ATOM 247 C GLY A 19 2.446 -1.882 6.719 1.00 0.00 C ATOM 248 O GLY A 19 2.660 -0.701 6.453 1.00 0.00 O ATOM 0 H GLY A 19 1.361 -3.510 8.809 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.940 -1.769 8.797 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.043 -2.746 7.850 1.00 0.00 H new ATOM 252 N CYS A 20 1.736 -2.675 5.923 1.00 0.00 N ATOM 253 CA CYS A 20 1.173 -2.155 4.691 1.00 0.00 C ATOM 254 C CYS A 20 -0.213 -1.581 4.910 1.00 0.00 C ATOM 255 O CYS A 20 -0.986 -2.062 5.737 1.00 0.00 O ATOM 256 CB CYS A 20 1.097 -3.214 3.607 1.00 0.00 C ATOM 257 SG CYS A 20 2.706 -3.723 2.934 1.00 0.00 S ATOM 0 H CYS A 20 1.542 -3.659 6.107 1.00 0.00 H new ATOM 0 HA CYS A 20 1.847 -1.363 4.365 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.592 -4.092 4.010 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.480 -2.837 2.792 1.00 0.00 H new ATOM 262 N SER A 21 -0.513 -0.556 4.145 1.00 0.00 N ATOM 263 CA SER A 21 -1.796 0.108 4.199 1.00 0.00 C ATOM 264 C SER A 21 -2.279 0.366 2.779 1.00 0.00 C ATOM 265 O SER A 21 -1.469 0.640 1.890 1.00 0.00 O ATOM 266 CB SER A 21 -1.681 1.422 4.973 1.00 0.00 C ATOM 267 OG SER A 21 -1.138 1.199 6.263 1.00 0.00 O ATOM 0 H SER A 21 0.131 -0.157 3.463 1.00 0.00 H new ATOM 0 HA SER A 21 -2.515 -0.527 4.717 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.049 2.119 4.423 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.664 1.884 5.062 1.00 0.00 H new ATOM 0 HG SER A 21 -1.071 2.052 6.742 1.00 0.00 H new ATOM 273 N CYS A 22 -3.583 0.269 2.562 1.00 0.00 N ATOM 274 CA CYS A 22 -4.161 0.490 1.238 1.00 0.00 C ATOM 275 C CYS A 22 -4.225 1.991 0.939 1.00 0.00 C ATOM 276 O CYS A 22 -5.274 2.533 0.599 1.00 0.00 O ATOM 277 CB CYS A 22 -5.557 -0.140 1.159 1.00 0.00 C ATOM 278 SG CYS A 22 -6.210 -0.323 -0.532 1.00 0.00 S ATOM 0 H CYS A 22 -4.264 0.038 3.285 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.528 0.015 0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.526 -1.122 1.631 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.250 0.470 1.738 1.00 0.00 H new ATOM 283 N SER A 23 -3.084 2.658 1.082 1.00 0.00 N ATOM 284 CA SER A 23 -2.985 4.089 0.848 1.00 0.00 C ATOM 285 C SER A 23 -2.735 4.378 -0.629 1.00 0.00 C ATOM 286 O SER A 23 -2.324 5.484 -0.998 1.00 0.00 O ATOM 287 CB SER A 23 -1.846 4.659 1.699 1.00 0.00 C ATOM 288 OG SER A 23 -1.964 4.235 3.046 1.00 0.00 O ATOM 0 H SER A 23 -2.206 2.221 1.363 1.00 0.00 H new ATOM 0 HA SER A 23 -3.925 4.563 1.130 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.887 4.336 1.294 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.861 5.748 1.653 1.00 0.00 H new ATOM 0 HG SER A 23 -1.226 4.608 3.572 1.00 0.00 H new ATOM 294 N LYS A 24 -2.977 3.370 -1.463 1.00 0.00 N ATOM 295 CA LYS A 24 -2.783 3.468 -2.905 1.00 0.00 C ATOM 296 C LYS A 24 -3.675 2.461 -3.618 1.00 0.00 C ATOM 297 O LYS A 24 -3.190 1.662 -4.407 1.00 0.00 O ATOM 298 CB LYS A 24 -1.317 3.190 -3.274 1.00 0.00 C ATOM 299 CG LYS A 24 -0.355 4.303 -2.897 1.00 0.00 C ATOM 300 CD LYS A 24 -0.552 5.528 -3.775 1.00 0.00 C ATOM 301 CE LYS A 24 0.212 6.724 -3.236 1.00 0.00 C ATOM 302 NZ LYS A 24 -0.266 7.116 -1.883 1.00 0.00 N ATOM 0 H LYS A 24 -3.315 2.458 -1.155 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.044 4.479 -3.217 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.999 2.270 -2.784 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.252 3.018 -4.348 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.503 4.575 -1.852 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.671 3.947 -2.992 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.218 5.308 -4.789 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.613 5.769 -3.834 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.275 6.487 -3.192 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.101 7.566 -3.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.346 8.152 -1.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.197 6.687 -1.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.410 6.784 -1.166 1.00 0.00 H new ATOM 316 N TYR A 25 -4.971 2.495 -3.321 1.00 0.00 N ATOM 317 CA TYR A 25 -5.935 1.571 -3.928 1.00 0.00 C ATOM 318 C TYR A 25 -5.737 1.496 -5.448 1.00 0.00 C ATOM 319 O TYR A 25 -5.552 2.521 -6.104 1.00 0.00 O ATOM 320 CB TYR A 25 -7.367 2.024 -3.609 1.00 0.00 C ATOM 321 CG TYR A 25 -8.428 1.000 -3.954 1.00 0.00 C ATOM 322 CD1 TYR A 25 -8.550 -0.174 -3.222 1.00 0.00 C ATOM 323 CD2 TYR A 25 -9.302 1.200 -5.019 1.00 0.00 C ATOM 324 CE1 TYR A 25 -9.506 -1.119 -3.539 1.00 0.00 C ATOM 325 CE2 TYR A 25 -10.263 0.259 -5.340 1.00 0.00 C ATOM 326 CZ TYR A 25 -10.360 -0.899 -4.595 1.00 0.00 C ATOM 327 OH TYR A 25 -11.310 -1.845 -4.914 1.00 0.00 O ATOM 0 H TYR A 25 -5.383 3.154 -2.661 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.769 0.578 -3.510 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.435 2.259 -2.547 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.575 2.945 -4.153 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.885 -0.351 -2.390 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.228 2.105 -5.604 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.583 -2.027 -2.960 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.934 0.429 -6.169 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.897 -2.734 -4.921 1.00 0.00 H new ATOM 337 N PRO A 26 -5.750 0.279 -6.028 1.00 0.00 N ATOM 338 CA PRO A 26 -5.964 -0.973 -5.311 1.00 0.00 C ATOM 339 C PRO A 26 -4.678 -1.729 -4.941 1.00 0.00 C ATOM 340 O PRO A 26 -4.597 -2.946 -5.117 1.00 0.00 O ATOM 341 CB PRO A 26 -6.767 -1.768 -6.336 1.00 0.00 C ATOM 342 CG PRO A 26 -6.258 -1.311 -7.672 1.00 0.00 C ATOM 343 CD PRO A 26 -5.580 0.026 -7.463 1.00 0.00 C ATOM 0 HA PRO A 26 -6.442 -0.811 -4.345 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.622 -2.840 -6.205 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.835 -1.576 -6.235 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.557 -2.037 -8.085 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.078 -1.219 -8.384 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.527 -0.011 -7.742 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -6.042 0.808 -8.065 1.00 0.00 H new ATOM 351 N LEU A 27 -3.684 -1.027 -4.417 1.00 0.00 N ATOM 352 CA LEU A 27 -2.434 -1.663 -4.015 1.00 0.00 C ATOM 353 C LEU A 27 -1.981 -1.149 -2.649 1.00 0.00 C ATOM 354 O LEU A 27 -2.163 0.023 -2.315 1.00 0.00 O ATOM 355 CB LEU A 27 -1.329 -1.477 -5.068 1.00 0.00 C ATOM 356 CG LEU A 27 -1.184 -0.070 -5.640 1.00 0.00 C ATOM 357 CD1 LEU A 27 0.268 0.226 -5.962 1.00 0.00 C ATOM 358 CD2 LEU A 27 -2.033 0.089 -6.893 1.00 0.00 C ATOM 0 H LEU A 27 -3.716 -0.020 -4.260 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.624 -2.733 -3.935 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.377 -1.767 -4.623 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.519 -2.165 -5.892 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.531 0.639 -4.888 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.352 1.234 -6.369 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.865 0.151 -5.053 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.632 -0.493 -6.696 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.916 1.099 -7.286 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.711 -0.632 -7.644 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.080 -0.086 -6.647 1.00 0.00 H new ATOM 370 N CYS A 28 -1.421 -2.044 -1.851 1.00 0.00 N ATOM 371 CA CYS A 28 -0.969 -1.703 -0.511 1.00 0.00 C ATOM 372 C CYS A 28 0.465 -1.188 -0.509 1.00 0.00 C ATOM 373 O CYS A 28 1.316 -1.664 -1.260 1.00 0.00 O ATOM 374 CB CYS A 28 -1.062 -2.923 0.408 1.00 0.00 C ATOM 375 SG CYS A 28 -2.755 -3.520 0.705 1.00 0.00 S ATOM 0 H CYS A 28 -1.268 -3.019 -2.110 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.621 -0.909 -0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.476 -3.733 -0.025 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.605 -2.676 1.366 1.00 0.00 H new ATOM 380 N ALA A 29 0.725 -0.223 0.358 1.00 0.00 N ATOM 381 CA ALA A 29 2.047 0.355 0.493 1.00 0.00 C ATOM 382 C ALA A 29 2.634 0.006 1.856 1.00 0.00 C ATOM 383 O ALA A 29 1.979 0.190 2.883 1.00 0.00 O ATOM 384 CB ALA A 29 1.981 1.862 0.308 1.00 0.00 C ATOM 0 H ALA A 29 0.027 0.179 0.984 1.00 0.00 H new ATOM 0 HA ALA A 29 2.696 -0.059 -0.279 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.980 2.285 0.412 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.591 2.090 -0.684 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.324 2.293 1.064 1.00 0.00 H new ATOM 390 N LYS A 30 3.865 -0.488 1.864 1.00 0.00 N ATOM 391 CA LYS A 30 4.546 -0.848 3.101 1.00 0.00 C ATOM 392 C LYS A 30 5.098 0.406 3.743 1.00 0.00 C ATOM 393 O LYS A 30 6.150 0.904 3.338 1.00 0.00 O ATOM 394 CB LYS A 30 5.677 -1.847 2.829 1.00 0.00 C ATOM 395 CG LYS A 30 6.445 -2.257 4.076 1.00 0.00 C ATOM 396 CD LYS A 30 5.541 -2.926 5.100 1.00 0.00 C ATOM 397 CE LYS A 30 5.701 -4.439 5.103 1.00 0.00 C ATOM 398 NZ LYS A 30 5.257 -5.074 3.829 1.00 0.00 N ATOM 0 H LYS A 30 4.416 -0.650 1.021 1.00 0.00 H new ATOM 0 HA LYS A 30 3.834 -1.324 3.776 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.258 -2.738 2.362 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.372 -1.409 2.113 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.249 -2.939 3.800 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.911 -1.378 4.521 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.767 -2.536 6.092 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.503 -2.672 4.887 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.747 -4.688 5.281 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.128 -4.858 5.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.797 -5.983 4.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.583 -4.447 3.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.081 -5.235 3.216 1.00 0.00 H new ATOM 412 N ASN A 31 4.361 0.927 4.715 1.00 0.00 N ATOM 413 CA ASN A 31 4.736 2.154 5.405 1.00 0.00 C ATOM 414 C ASN A 31 4.905 3.275 4.379 1.00 0.00 C ATOM 415 O ASN A 31 5.746 4.161 4.513 1.00 0.00 O ATOM 416 CB ASN A 31 6.020 1.952 6.223 1.00 0.00 C ATOM 417 CG ASN A 31 6.281 3.086 7.200 1.00 0.00 C ATOM 418 OD1 ASN A 31 5.469 3.364 8.079 1.00 0.00 O ATOM 419 ND2 ASN A 31 7.420 3.745 7.053 1.00 0.00 N ATOM 0 H ASN A 31 3.490 0.513 5.046 1.00 0.00 H new ATOM 0 HA ASN A 31 3.947 2.429 6.105 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.951 1.013 6.773 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.868 1.862 5.544 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.649 4.514 7.683 1.00 0.00 H new ATOM 0 HD22 ASN A 31 8.068 3.483 6.310 1.00 0.00 H new TER 426 ASN A 31