USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 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 Single : A 1 GLY N :NH3+ 180:sc= -0.031 (180deg=-0.031) 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+ 178:sc= 2.35 (180deg=2.34) USER MOD Single : A 14 LYS NZ :NH3+ -164:sc= -0.0277 (180deg=-0.218) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 139:sc= 0.958 (180deg=-0.133) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.364 3.637 3.189 1.00 0.00 N ATOM 2 CA GLY A 1 4.487 4.570 2.087 1.00 0.00 C ATOM 3 C GLY A 1 5.045 3.933 0.826 1.00 0.00 C ATOM 4 O GLY A 1 4.681 4.322 -0.282 1.00 0.00 O ATOM 0 H2 GLY A 1 3.979 4.130 4.020 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.508 4.996 1.869 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.134 5.394 2.387 1.00 0.00 H new ATOM 8 N SER A 2 5.937 2.962 0.983 1.00 0.00 N ATOM 9 CA SER A 2 6.537 2.302 -0.168 1.00 0.00 C ATOM 10 C SER A 2 5.698 1.109 -0.623 1.00 0.00 C ATOM 11 O SER A 2 5.657 0.072 0.042 1.00 0.00 O ATOM 12 CB SER A 2 7.964 1.855 0.163 1.00 0.00 C ATOM 13 OG SER A 2 8.622 1.343 -0.986 1.00 0.00 O ATOM 0 H SER A 2 6.258 2.617 1.888 1.00 0.00 H new ATOM 0 HA SER A 2 6.571 3.019 -0.988 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.528 2.698 0.563 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.937 1.091 0.940 1.00 0.00 H new ATOM 0 HG SER A 2 9.531 1.067 -0.746 1.00 0.00 H new ATOM 19 N ILE A 3 5.038 1.259 -1.763 1.00 0.00 N ATOM 20 CA ILE A 3 4.205 0.194 -2.321 1.00 0.00 C ATOM 21 C ILE A 3 5.052 -1.011 -2.764 1.00 0.00 C ATOM 22 O ILE A 3 4.766 -2.141 -2.364 1.00 0.00 O ATOM 23 CB ILE A 3 3.339 0.685 -3.515 1.00 0.00 C ATOM 24 CG1 ILE A 3 2.331 1.753 -3.072 1.00 0.00 C ATOM 25 CG2 ILE A 3 2.603 -0.482 -4.162 1.00 0.00 C ATOM 26 CD1 ILE A 3 2.920 3.139 -2.909 1.00 0.00 C ATOM 0 H ILE A 3 5.061 2.110 -2.324 1.00 0.00 H new ATOM 0 HA ILE A 3 3.535 -0.116 -1.519 1.00 0.00 H new ATOM 0 HB ILE A 3 4.013 1.131 -4.246 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.523 1.798 -3.802 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.887 1.446 -2.125 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.003 -0.117 -4.995 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.326 -1.211 -4.528 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.952 -0.955 -3.426 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.139 3.831 -2.594 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.708 3.113 -2.156 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.338 3.471 -3.860 1.00 0.00 H new ATOM 38 N PRO A 4 6.105 -0.800 -3.596 1.00 0.00 N ATOM 39 CA PRO A 4 6.967 -1.895 -4.074 1.00 0.00 C ATOM 40 C PRO A 4 7.580 -2.707 -2.938 1.00 0.00 C ATOM 41 O PRO A 4 7.800 -3.907 -3.075 1.00 0.00 O ATOM 42 CB PRO A 4 8.066 -1.177 -4.862 1.00 0.00 C ATOM 43 CG PRO A 4 7.459 0.119 -5.265 1.00 0.00 C ATOM 44 CD PRO A 4 6.536 0.503 -4.147 1.00 0.00 C ATOM 0 HA PRO A 4 6.400 -2.616 -4.662 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.956 -1.024 -4.251 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.373 -1.758 -5.732 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.225 0.879 -5.418 1.00 0.00 H new ATOM 0 HG3 PRO A 4 6.915 0.021 -6.205 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.044 1.108 -3.396 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.689 1.087 -4.508 1.00 0.00 H new ATOM 52 N ALA A 5 7.855 -2.043 -1.820 1.00 0.00 N ATOM 53 CA ALA A 5 8.443 -2.707 -0.662 1.00 0.00 C ATOM 54 C ALA A 5 7.471 -3.714 -0.054 1.00 0.00 C ATOM 55 O ALA A 5 7.881 -4.740 0.485 1.00 0.00 O ATOM 56 CB ALA A 5 8.867 -1.686 0.381 1.00 0.00 C ATOM 0 H ALA A 5 7.680 -1.046 -1.691 1.00 0.00 H new ATOM 0 HA ALA A 5 9.326 -3.249 -0.999 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.303 -2.200 1.237 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.605 -1.010 -0.051 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.997 -1.115 0.705 1.00 0.00 H new ATOM 62 N CYS A 6 6.184 -3.409 -0.136 1.00 0.00 N ATOM 63 CA CYS A 6 5.163 -4.291 0.405 1.00 0.00 C ATOM 64 C CYS A 6 4.860 -5.428 -0.560 1.00 0.00 C ATOM 65 O CYS A 6 4.799 -6.591 -0.160 1.00 0.00 O ATOM 66 CB CYS A 6 3.881 -3.519 0.709 1.00 0.00 C ATOM 67 SG CYS A 6 2.613 -4.520 1.544 1.00 0.00 S ATOM 0 H CYS A 6 5.824 -2.560 -0.571 1.00 0.00 H new ATOM 0 HA CYS A 6 5.550 -4.711 1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.123 -2.659 1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.470 -3.130 -0.223 1.00 0.00 H new ATOM 72 N GLY A 7 4.660 -5.079 -1.829 1.00 0.00 N ATOM 73 CA GLY A 7 4.353 -6.075 -2.837 1.00 0.00 C ATOM 74 C GLY A 7 3.032 -6.773 -2.569 1.00 0.00 C ATOM 75 O GLY A 7 2.922 -7.986 -2.727 1.00 0.00 O ATOM 0 H GLY A 7 4.706 -4.121 -2.176 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.318 -5.599 -3.817 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.153 -6.815 -2.870 1.00 0.00 H new ATOM 79 N GLU A 8 2.030 -6.002 -2.160 1.00 0.00 N ATOM 80 CA GLU A 8 0.717 -6.553 -1.863 1.00 0.00 C ATOM 81 C GLU A 8 -0.374 -5.606 -2.351 1.00 0.00 C ATOM 82 O GLU A 8 -0.156 -4.396 -2.472 1.00 0.00 O ATOM 83 CB GLU A 8 0.584 -6.815 -0.360 1.00 0.00 C ATOM 84 CG GLU A 8 -0.115 -8.125 -0.033 1.00 0.00 C ATOM 85 CD GLU A 8 -1.621 -8.029 -0.103 1.00 0.00 C ATOM 86 OE1 GLU A 8 -2.237 -7.515 0.858 1.00 0.00 O ATOM 87 OE2 GLU A 8 -2.199 -8.454 -1.119 1.00 0.00 O ATOM 0 H GLU A 8 2.104 -4.993 -2.027 1.00 0.00 H new ATOM 0 HA GLU A 8 0.602 -7.502 -2.387 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.577 -6.820 0.089 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.032 -5.994 0.097 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.226 -8.894 -0.726 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.176 -8.445 0.967 1.00 0.00 H new ATOM 94 N SER A 9 -1.541 -6.156 -2.640 1.00 0.00 N ATOM 95 CA SER A 9 -2.657 -5.358 -3.129 1.00 0.00 C ATOM 96 C SER A 9 -3.851 -5.458 -2.186 1.00 0.00 C ATOM 97 O SER A 9 -4.263 -6.547 -1.794 1.00 0.00 O ATOM 98 CB SER A 9 -3.050 -5.819 -4.532 1.00 0.00 C ATOM 99 OG SER A 9 -1.923 -5.849 -5.389 1.00 0.00 O ATOM 0 H SER A 9 -1.742 -7.151 -2.545 1.00 0.00 H new ATOM 0 HA SER A 9 -2.345 -4.315 -3.170 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.499 -6.811 -4.481 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.805 -5.148 -4.941 1.00 0.00 H new ATOM 0 HG SER A 9 -2.198 -6.148 -6.281 1.00 0.00 H new ATOM 105 N CYS A 10 -4.411 -4.320 -1.826 1.00 0.00 N ATOM 106 CA CYS A 10 -5.549 -4.286 -0.925 1.00 0.00 C ATOM 107 C CYS A 10 -6.873 -4.393 -1.677 1.00 0.00 C ATOM 108 O CYS A 10 -7.856 -3.749 -1.322 1.00 0.00 O ATOM 109 CB CYS A 10 -5.504 -3.009 -0.083 1.00 0.00 C ATOM 110 SG CYS A 10 -5.055 -1.506 -1.003 1.00 0.00 S ATOM 0 H CYS A 10 -4.096 -3.403 -2.144 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.486 -5.152 -0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.481 -2.859 0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.789 -3.150 0.727 1.00 0.00 H new ATOM 115 N PHE A 11 -6.902 -5.233 -2.707 1.00 0.00 N ATOM 116 CA PHE A 11 -8.120 -5.431 -3.482 1.00 0.00 C ATOM 117 C PHE A 11 -9.126 -6.239 -2.669 1.00 0.00 C ATOM 118 O PHE A 11 -10.331 -6.047 -2.787 1.00 0.00 O ATOM 119 CB PHE A 11 -7.823 -6.097 -4.837 1.00 0.00 C ATOM 120 CG PHE A 11 -7.261 -7.494 -4.763 1.00 0.00 C ATOM 121 CD1 PHE A 11 -8.100 -8.594 -4.649 1.00 0.00 C ATOM 122 CD2 PHE A 11 -5.895 -7.705 -4.823 1.00 0.00 C ATOM 123 CE1 PHE A 11 -7.583 -9.874 -4.593 1.00 0.00 C ATOM 124 CE2 PHE A 11 -5.372 -8.982 -4.766 1.00 0.00 C ATOM 125 CZ PHE A 11 -6.217 -10.068 -4.651 1.00 0.00 C ATOM 0 H PHE A 11 -6.103 -5.783 -3.022 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.556 -4.456 -3.699 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.745 -6.125 -5.418 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -7.120 -5.469 -5.384 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -9.169 -8.448 -4.604 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.229 -6.860 -4.916 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.246 -10.722 -4.504 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.303 -9.131 -4.811 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.810 -11.067 -4.606 1.00 0.00 H new ATOM 135 N LYS A 12 -8.614 -7.129 -1.824 1.00 0.00 N ATOM 136 CA LYS A 12 -9.465 -7.953 -0.973 1.00 0.00 C ATOM 137 C LYS A 12 -9.631 -7.302 0.400 1.00 0.00 C ATOM 138 O LYS A 12 -9.620 -7.974 1.434 1.00 0.00 O ATOM 139 CB LYS A 12 -8.900 -9.375 -0.823 1.00 0.00 C ATOM 140 CG LYS A 12 -7.530 -9.450 -0.153 1.00 0.00 C ATOM 141 CD LYS A 12 -6.398 -9.248 -1.145 1.00 0.00 C ATOM 142 CE LYS A 12 -5.042 -9.308 -0.463 1.00 0.00 C ATOM 143 NZ LYS A 12 -4.761 -8.087 0.342 1.00 0.00 N ATOM 0 H LYS A 12 -7.614 -7.298 -1.711 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.442 -8.029 -1.451 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.605 -9.972 -0.245 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.832 -9.830 -1.811 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.467 -8.692 0.628 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.417 -10.419 0.333 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.451 -10.013 -1.920 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.515 -8.284 -1.640 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.001 -10.184 0.184 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.264 -9.431 -1.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.841 -8.188 0.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.740 -7.256 -0.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.506 -7.963 1.057 1.00 0.00 H new ATOM 157 N GLY A 13 -9.784 -5.989 0.404 1.00 0.00 N ATOM 158 CA GLY A 13 -9.949 -5.273 1.648 1.00 0.00 C ATOM 159 C GLY A 13 -8.632 -5.034 2.362 1.00 0.00 C ATOM 160 O GLY A 13 -7.784 -4.286 1.881 1.00 0.00 O ATOM 0 H GLY A 13 -9.797 -5.406 -0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.430 -4.315 1.451 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.616 -5.836 2.301 1.00 0.00 H new ATOM 164 N LYS A 14 -8.474 -5.658 3.522 1.00 0.00 N ATOM 165 CA LYS A 14 -7.270 -5.500 4.326 1.00 0.00 C ATOM 166 C LYS A 14 -6.027 -6.085 3.651 1.00 0.00 C ATOM 167 O LYS A 14 -6.105 -7.026 2.850 1.00 0.00 O ATOM 168 CB LYS A 14 -7.473 -6.109 5.725 1.00 0.00 C ATOM 169 CG LYS A 14 -8.029 -7.533 5.744 1.00 0.00 C ATOM 170 CD LYS A 14 -6.986 -8.562 5.337 1.00 0.00 C ATOM 171 CE LYS A 14 -7.472 -9.985 5.567 1.00 0.00 C ATOM 172 NZ LYS A 14 -7.635 -10.288 7.016 1.00 0.00 N ATOM 0 H LYS A 14 -9.170 -6.282 3.929 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.093 -4.429 4.428 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.517 -6.103 6.248 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.148 -5.465 6.289 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.395 -7.765 6.744 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.883 -7.597 5.069 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.737 -8.429 4.284 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.071 -8.395 5.905 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.424 -10.131 5.056 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.763 -10.686 5.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.700 -11.317 7.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.816 -9.921 7.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.503 -9.837 7.369 1.00 0.00 H new ATOM 186 N CYS A 15 -4.883 -5.517 3.996 1.00 0.00 N ATOM 187 CA CYS A 15 -3.604 -5.958 3.465 1.00 0.00 C ATOM 188 C CYS A 15 -3.129 -7.202 4.200 1.00 0.00 C ATOM 189 O CYS A 15 -3.383 -7.362 5.396 1.00 0.00 O ATOM 190 CB CYS A 15 -2.564 -4.847 3.602 1.00 0.00 C ATOM 191 SG CYS A 15 -3.007 -3.316 2.721 1.00 0.00 S ATOM 0 H CYS A 15 -4.815 -4.738 4.651 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.731 -6.197 2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.425 -4.620 4.659 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.607 -5.209 3.225 1.00 0.00 H new ATOM 196 N TYR A 16 -2.446 -8.080 3.484 1.00 0.00 N ATOM 197 CA TYR A 16 -1.933 -9.305 4.075 1.00 0.00 C ATOM 198 C TYR A 16 -0.587 -9.054 4.739 1.00 0.00 C ATOM 199 O TYR A 16 -0.317 -9.574 5.820 1.00 0.00 O ATOM 200 CB TYR A 16 -1.821 -10.409 3.021 1.00 0.00 C ATOM 201 CG TYR A 16 -3.115 -11.162 2.797 1.00 0.00 C ATOM 202 CD1 TYR A 16 -4.342 -10.516 2.866 1.00 0.00 C ATOM 203 CD2 TYR A 16 -3.109 -12.526 2.528 1.00 0.00 C ATOM 204 CE1 TYR A 16 -5.525 -11.202 2.672 1.00 0.00 C ATOM 205 CE2 TYR A 16 -4.288 -13.221 2.335 1.00 0.00 C ATOM 206 CZ TYR A 16 -5.493 -12.554 2.408 1.00 0.00 C ATOM 207 OH TYR A 16 -6.670 -13.238 2.221 1.00 0.00 O ATOM 0 H TYR A 16 -2.234 -7.967 2.493 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.635 -9.637 4.840 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.498 -9.969 2.078 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.047 -11.114 3.325 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.372 -9.457 3.075 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.167 -13.051 2.469 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.470 -10.682 2.727 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.266 -14.281 2.128 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.475 -14.182 2.043 1.00 0.00 H new ATOM 217 N THR A 17 0.251 -8.259 4.086 1.00 0.00 N ATOM 218 CA THR A 17 1.563 -7.944 4.617 1.00 0.00 C ATOM 219 C THR A 17 1.458 -6.970 5.795 1.00 0.00 C ATOM 220 O THR A 17 1.048 -5.808 5.638 1.00 0.00 O ATOM 221 CB THR A 17 2.471 -7.350 3.523 1.00 0.00 C ATOM 222 OG1 THR A 17 2.383 -8.152 2.339 1.00 0.00 O ATOM 223 CG2 THR A 17 3.920 -7.293 3.990 1.00 0.00 C ATOM 0 H THR A 17 0.042 -7.823 3.188 1.00 0.00 H new ATOM 0 HA THR A 17 2.007 -8.874 4.972 1.00 0.00 H new ATOM 0 HB THR A 17 2.135 -6.335 3.310 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.959 -7.772 1.643 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.541 -6.870 3.200 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.991 -6.669 4.881 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.267 -8.300 4.224 1.00 0.00 H new ATOM 231 N PRO A 18 1.831 -7.435 7.000 1.00 0.00 N ATOM 232 CA PRO A 18 1.775 -6.623 8.212 1.00 0.00 C ATOM 233 C PRO A 18 2.568 -5.333 8.070 1.00 0.00 C ATOM 234 O PRO A 18 3.712 -5.334 7.597 1.00 0.00 O ATOM 235 CB PRO A 18 2.398 -7.516 9.287 1.00 0.00 C ATOM 236 CG PRO A 18 2.252 -8.904 8.767 1.00 0.00 C ATOM 237 CD PRO A 18 2.328 -8.797 7.271 1.00 0.00 C ATOM 0 HA PRO A 18 0.756 -6.316 8.445 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.446 -7.264 9.451 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.888 -7.397 10.243 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.041 -9.550 9.152 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.303 -9.340 9.079 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.348 -8.932 6.910 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.714 -9.553 6.782 1.00 0.00 H new ATOM 245 N GLY A 19 1.952 -4.236 8.474 1.00 0.00 N ATOM 246 CA GLY A 19 2.599 -2.948 8.386 1.00 0.00 C ATOM 247 C GLY A 19 2.217 -2.181 7.136 1.00 0.00 C ATOM 248 O GLY A 19 2.523 -0.998 7.021 1.00 0.00 O ATOM 0 H GLY A 19 1.010 -4.215 8.864 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.339 -2.356 9.263 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.680 -3.088 8.404 1.00 0.00 H new ATOM 252 N CYS A 20 1.562 -2.840 6.186 1.00 0.00 N ATOM 253 CA CYS A 20 1.171 -2.155 4.961 1.00 0.00 C ATOM 254 C CYS A 20 -0.204 -1.519 5.091 1.00 0.00 C ATOM 255 O CYS A 20 -1.096 -2.059 5.743 1.00 0.00 O ATOM 256 CB CYS A 20 1.172 -3.101 3.770 1.00 0.00 C ATOM 257 SG CYS A 20 2.749 -3.959 3.487 1.00 0.00 S ATOM 0 H CYS A 20 1.296 -3.823 6.237 1.00 0.00 H new ATOM 0 HA CYS A 20 1.910 -1.371 4.794 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.389 -3.846 3.913 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.915 -2.536 2.874 1.00 0.00 H new ATOM 262 N SER A 21 -0.363 -0.373 4.453 1.00 0.00 N ATOM 263 CA SER A 21 -1.621 0.351 4.466 1.00 0.00 C ATOM 264 C SER A 21 -2.113 0.550 3.038 1.00 0.00 C ATOM 265 O SER A 21 -1.309 0.746 2.127 1.00 0.00 O ATOM 266 CB SER A 21 -1.444 1.702 5.157 1.00 0.00 C ATOM 267 OG SER A 21 -0.895 1.538 6.451 1.00 0.00 O ATOM 0 H SER A 21 0.374 0.081 3.913 1.00 0.00 H new ATOM 0 HA SER A 21 -2.360 -0.228 5.020 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.792 2.339 4.559 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.407 2.208 5.227 1.00 0.00 H new ATOM 0 HG SER A 21 -0.788 2.415 6.875 1.00 0.00 H new ATOM 273 N CYS A 22 -3.423 0.486 2.844 1.00 0.00 N ATOM 274 CA CYS A 22 -4.015 0.655 1.519 1.00 0.00 C ATOM 275 C CYS A 22 -3.970 2.124 1.094 1.00 0.00 C ATOM 276 O CYS A 22 -4.995 2.802 1.042 1.00 0.00 O ATOM 277 CB CYS A 22 -5.459 0.141 1.515 1.00 0.00 C ATOM 278 SG CYS A 22 -6.187 -0.057 -0.144 1.00 0.00 S ATOM 0 H CYS A 22 -4.100 0.318 3.588 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.435 0.073 0.803 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.491 -0.820 2.029 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.078 0.830 2.090 1.00 0.00 H new ATOM 283 N SER A 23 -2.772 2.613 0.809 1.00 0.00 N ATOM 284 CA SER A 23 -2.581 3.995 0.404 1.00 0.00 C ATOM 285 C SER A 23 -2.532 4.099 -1.116 1.00 0.00 C ATOM 286 O SER A 23 -1.977 5.048 -1.673 1.00 0.00 O ATOM 287 CB SER A 23 -1.288 4.533 1.016 1.00 0.00 C ATOM 288 OG SER A 23 -1.236 4.254 2.408 1.00 0.00 O ATOM 0 H SER A 23 -1.912 2.067 0.852 1.00 0.00 H new ATOM 0 HA SER A 23 -3.420 4.592 0.761 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.429 4.083 0.518 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.223 5.609 0.853 1.00 0.00 H new ATOM 0 HG SER A 23 -0.400 4.605 2.781 1.00 0.00 H new ATOM 294 N LYS A 24 -3.136 3.117 -1.774 1.00 0.00 N ATOM 295 CA LYS A 24 -3.197 3.055 -3.219 1.00 0.00 C ATOM 296 C LYS A 24 -4.420 2.257 -3.623 1.00 0.00 C ATOM 297 O LYS A 24 -4.929 1.447 -2.860 1.00 0.00 O ATOM 298 CB LYS A 24 -1.928 2.448 -3.823 1.00 0.00 C ATOM 299 CG LYS A 24 -0.742 3.397 -3.846 1.00 0.00 C ATOM 300 CD LYS A 24 -1.000 4.588 -4.757 1.00 0.00 C ATOM 301 CE LYS A 24 0.130 5.603 -4.684 1.00 0.00 C ATOM 302 NZ LYS A 24 -0.152 6.808 -5.513 1.00 0.00 N ATOM 0 H LYS A 24 -3.600 2.336 -1.310 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.271 4.071 -3.608 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.657 1.558 -3.255 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.141 2.124 -4.842 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.536 3.749 -2.835 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.146 2.864 -4.185 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.114 4.243 -5.785 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.938 5.066 -4.475 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.282 5.903 -3.647 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.057 5.139 -5.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.642 7.476 -5.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.272 6.525 -6.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.023 7.266 -5.175 1.00 0.00 H new ATOM 316 N TYR A 25 -4.911 2.550 -4.795 1.00 0.00 N ATOM 317 CA TYR A 25 -6.127 1.950 -5.326 1.00 0.00 C ATOM 318 C TYR A 25 -5.901 0.865 -6.393 1.00 0.00 C ATOM 319 O TYR A 25 -5.791 1.172 -7.578 1.00 0.00 O ATOM 320 CB TYR A 25 -6.940 3.103 -5.926 1.00 0.00 C ATOM 321 CG TYR A 25 -6.051 4.171 -6.562 1.00 0.00 C ATOM 322 CD1 TYR A 25 -4.914 3.814 -7.281 1.00 0.00 C ATOM 323 CD2 TYR A 25 -6.317 5.525 -6.405 1.00 0.00 C ATOM 324 CE1 TYR A 25 -4.076 4.751 -7.821 1.00 0.00 C ATOM 325 CE2 TYR A 25 -5.474 6.482 -6.944 1.00 0.00 C ATOM 326 CZ TYR A 25 -4.353 6.090 -7.652 1.00 0.00 C ATOM 327 OH TYR A 25 -3.505 7.038 -8.180 1.00 0.00 O ATOM 0 H TYR A 25 -4.478 3.223 -5.427 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.637 1.432 -4.513 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.625 2.709 -6.677 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.550 3.559 -5.146 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.687 2.767 -7.417 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.193 5.836 -5.855 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -3.203 4.443 -8.376 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.691 7.532 -6.812 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.845 7.933 -7.972 1.00 0.00 H new ATOM 337 N PRO A 26 -5.842 -0.425 -6.022 1.00 0.00 N ATOM 338 CA PRO A 26 -5.954 -0.948 -4.675 1.00 0.00 C ATOM 339 C PRO A 26 -4.615 -1.538 -4.214 1.00 0.00 C ATOM 340 O PRO A 26 -4.478 -2.755 -4.077 1.00 0.00 O ATOM 341 CB PRO A 26 -6.955 -2.074 -4.929 1.00 0.00 C ATOM 342 CG PRO A 26 -6.607 -2.574 -6.316 1.00 0.00 C ATOM 343 CD PRO A 26 -5.656 -1.554 -6.924 1.00 0.00 C ATOM 0 HA PRO A 26 -6.236 -0.220 -3.914 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.862 -2.865 -4.185 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.982 -1.712 -4.882 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -6.139 -3.557 -6.267 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.504 -2.678 -6.926 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.625 -1.907 -6.935 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.919 -1.307 -7.953 1.00 0.00 H new ATOM 351 N LEU A 27 -3.615 -0.697 -4.028 1.00 0.00 N ATOM 352 CA LEU A 27 -2.298 -1.185 -3.646 1.00 0.00 C ATOM 353 C LEU A 27 -1.918 -0.868 -2.205 1.00 0.00 C ATOM 354 O LEU A 27 -2.111 0.243 -1.716 1.00 0.00 O ATOM 355 CB LEU A 27 -1.236 -0.640 -4.594 1.00 0.00 C ATOM 356 CG LEU A 27 -1.262 -1.256 -5.985 1.00 0.00 C ATOM 357 CD1 LEU A 27 -0.494 -0.389 -6.969 1.00 0.00 C ATOM 358 CD2 LEU A 27 -0.683 -2.663 -5.952 1.00 0.00 C ATOM 0 H LEU A 27 -3.684 0.315 -4.133 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.348 -2.271 -3.720 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.366 0.438 -4.685 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.253 -0.807 -4.154 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.299 -1.314 -6.316 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.524 -0.847 -7.958 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.948 0.601 -7.013 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.542 -0.299 -6.643 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.708 -3.091 -6.954 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.348 -2.624 -5.600 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.273 -3.284 -5.278 1.00 0.00 H new ATOM 370 N CYS A 28 -1.342 -1.859 -1.547 1.00 0.00 N ATOM 371 CA CYS A 28 -0.886 -1.708 -0.174 1.00 0.00 C ATOM 372 C CYS A 28 0.536 -1.159 -0.146 1.00 0.00 C ATOM 373 O CYS A 28 1.438 -1.701 -0.786 1.00 0.00 O ATOM 374 CB CYS A 28 -0.911 -3.049 0.558 1.00 0.00 C ATOM 375 SG CYS A 28 -2.569 -3.748 0.788 1.00 0.00 S ATOM 0 H CYS A 28 -1.178 -2.784 -1.944 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.561 -1.013 0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.303 -3.763 0.003 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.444 -2.924 1.535 1.00 0.00 H new ATOM 380 N ALA A 29 0.730 -0.090 0.604 1.00 0.00 N ATOM 381 CA ALA A 29 2.035 0.530 0.730 1.00 0.00 C ATOM 382 C ALA A 29 2.659 0.184 2.073 1.00 0.00 C ATOM 383 O ALA A 29 2.016 0.315 3.116 1.00 0.00 O ATOM 384 CB ALA A 29 1.917 2.037 0.574 1.00 0.00 C ATOM 0 H ALA A 29 -0.007 0.370 1.139 1.00 0.00 H new ATOM 0 HA ALA A 29 2.681 0.147 -0.060 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.903 2.491 0.671 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.505 2.270 -0.408 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.258 2.432 1.347 1.00 0.00 H new ATOM 390 N LYS A 30 3.912 -0.238 2.051 1.00 0.00 N ATOM 391 CA LYS A 30 4.621 -0.576 3.271 1.00 0.00 C ATOM 392 C LYS A 30 5.273 0.679 3.816 1.00 0.00 C ATOM 393 O LYS A 30 6.386 1.032 3.423 1.00 0.00 O ATOM 394 CB LYS A 30 5.665 -1.668 3.011 1.00 0.00 C ATOM 395 CG LYS A 30 6.335 -2.198 4.272 1.00 0.00 C ATOM 396 CD LYS A 30 5.315 -2.497 5.359 1.00 0.00 C ATOM 397 CE LYS A 30 5.904 -3.354 6.466 1.00 0.00 C ATOM 398 NZ LYS A 30 5.993 -4.785 6.068 1.00 0.00 N ATOM 0 H LYS A 30 4.460 -0.355 1.198 1.00 0.00 H new ATOM 0 HA LYS A 30 3.918 -0.969 4.006 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.186 -2.497 2.490 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.431 -1.273 2.344 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.893 -3.104 4.036 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.055 -1.466 4.638 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.948 -1.561 5.780 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.457 -3.008 4.922 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.897 -2.985 6.722 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.290 -3.263 7.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.895 -5.182 6.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.205 -5.313 6.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.942 -4.861 5.032 1.00 0.00 H new ATOM 412 N ASN A 31 4.544 1.361 4.688 1.00 0.00 N ATOM 413 CA ASN A 31 5.000 2.611 5.282 1.00 0.00 C ATOM 414 C ASN A 31 5.241 3.643 4.187 1.00 0.00 C ATOM 415 O ASN A 31 6.193 4.418 4.238 1.00 0.00 O ATOM 416 CB ASN A 31 6.275 2.420 6.117 1.00 0.00 C ATOM 417 CG ASN A 31 6.094 1.444 7.263 1.00 0.00 C ATOM 418 OD1 ASN A 31 5.164 1.560 8.056 1.00 0.00 O ATOM 419 ND2 ASN A 31 6.997 0.481 7.367 1.00 0.00 N ATOM 0 H ASN A 31 3.621 1.064 5.004 1.00 0.00 H new ATOM 0 HA ASN A 31 4.219 2.964 5.956 1.00 0.00 H new ATOM 0 HB2 ASN A 31 7.077 2.066 5.469 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.589 3.385 6.515 1.00 0.00 H new ATOM 0 HD21 ASN A 31 6.934 -0.197 8.126 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.756 0.418 6.688 1.00 0.00 H new