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= -0.0944 (180deg=-0.0944) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 171:sc= -0.626 (180deg=-1.09!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -109:sc= 0.188 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+ 145:sc= 1.22 (180deg=0.389) USER MOD Single : A 25 TYR OH : rot -19:sc= 1.01 USER MOD Single : A 30 LYS NZ :NH3+ -144:sc= 0.665 (180deg=-1.39) USER MOD Single : A 31 ASN : amide:sc=-0.00336 K(o=-0.0034,f=0.88) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.942 4.001 2.651 1.00 0.00 N ATOM 2 CA GLY A 1 4.236 4.754 1.449 1.00 0.00 C ATOM 3 C GLY A 1 4.883 3.912 0.362 1.00 0.00 C ATOM 4 O GLY A 1 4.609 4.107 -0.828 1.00 0.00 O ATOM 0 H2 GLY A 1 3.503 4.628 3.355 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.313 5.187 1.064 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.897 5.584 1.700 1.00 0.00 H new ATOM 8 N SER A 2 5.749 2.992 0.763 1.00 0.00 N ATOM 9 CA SER A 2 6.458 2.129 -0.182 1.00 0.00 C ATOM 10 C SER A 2 5.585 0.967 -0.664 1.00 0.00 C ATOM 11 O SER A 2 5.297 0.042 0.086 1.00 0.00 O ATOM 12 CB SER A 2 7.731 1.593 0.474 1.00 0.00 C ATOM 13 OG SER A 2 8.540 2.658 0.943 1.00 0.00 O ATOM 0 H SER A 2 5.981 2.821 1.741 1.00 0.00 H new ATOM 0 HA SER A 2 6.714 2.727 -1.057 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.470 0.936 1.303 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.291 0.993 -0.244 1.00 0.00 H new ATOM 0 HG SER A 2 9.349 2.295 1.361 1.00 0.00 H new ATOM 19 N ILE A 3 5.179 1.020 -1.925 1.00 0.00 N ATOM 20 CA ILE A 3 4.345 -0.028 -2.516 1.00 0.00 C ATOM 21 C ILE A 3 5.140 -1.313 -2.826 1.00 0.00 C ATOM 22 O ILE A 3 4.731 -2.402 -2.417 1.00 0.00 O ATOM 23 CB ILE A 3 3.652 0.477 -3.806 1.00 0.00 C ATOM 24 CG1 ILE A 3 2.642 1.581 -3.472 1.00 0.00 C ATOM 25 CG2 ILE A 3 2.969 -0.669 -4.545 1.00 0.00 C ATOM 26 CD1 ILE A 3 1.403 1.082 -2.765 1.00 0.00 C ATOM 0 H ILE A 3 5.413 1.780 -2.564 1.00 0.00 H new ATOM 0 HA ILE A 3 3.590 -0.275 -1.770 1.00 0.00 H new ATOM 0 HB ILE A 3 4.417 0.892 -4.463 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.129 2.329 -2.846 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.346 2.081 -4.394 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.490 -0.287 -5.447 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.711 -1.419 -4.818 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.217 -1.121 -3.899 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.737 1.921 -2.562 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.891 0.356 -3.397 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.686 0.609 -1.825 1.00 0.00 H new ATOM 38 N PRO A 4 6.274 -1.217 -3.566 1.00 0.00 N ATOM 39 CA PRO A 4 7.088 -2.393 -3.935 1.00 0.00 C ATOM 40 C PRO A 4 7.527 -3.236 -2.740 1.00 0.00 C ATOM 41 O PRO A 4 7.721 -4.442 -2.867 1.00 0.00 O ATOM 42 CB PRO A 4 8.311 -1.783 -4.624 1.00 0.00 C ATOM 43 CG PRO A 4 7.840 -0.471 -5.138 1.00 0.00 C ATOM 44 CD PRO A 4 6.844 0.025 -4.129 1.00 0.00 C ATOM 0 HA PRO A 4 6.515 -3.080 -4.558 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.139 -1.660 -3.926 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.668 -2.420 -5.433 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.669 0.228 -5.246 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.382 -0.577 -6.121 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.321 0.632 -3.360 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.077 0.644 -4.594 1.00 0.00 H new ATOM 52 N ALA A 5 7.693 -2.593 -1.590 1.00 0.00 N ATOM 53 CA ALA A 5 8.121 -3.286 -0.379 1.00 0.00 C ATOM 54 C ALA A 5 7.111 -4.346 0.053 1.00 0.00 C ATOM 55 O ALA A 5 7.486 -5.411 0.540 1.00 0.00 O ATOM 56 CB ALA A 5 8.351 -2.285 0.744 1.00 0.00 C ATOM 0 H ALA A 5 7.538 -1.592 -1.470 1.00 0.00 H new ATOM 0 HA ALA A 5 9.058 -3.797 -0.602 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.670 -2.813 1.643 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.123 -1.576 0.447 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.425 -1.748 0.948 1.00 0.00 H new ATOM 62 N CYS A 6 5.831 -4.043 -0.111 1.00 0.00 N ATOM 63 CA CYS A 6 4.775 -4.971 0.273 1.00 0.00 C ATOM 64 C CYS A 6 4.553 -6.032 -0.795 1.00 0.00 C ATOM 65 O CYS A 6 4.475 -7.222 -0.493 1.00 0.00 O ATOM 66 CB CYS A 6 3.477 -4.213 0.518 1.00 0.00 C ATOM 67 SG CYS A 6 3.691 -2.731 1.545 1.00 0.00 S ATOM 0 H CYS A 6 5.498 -3.164 -0.507 1.00 0.00 H new ATOM 0 HA CYS A 6 5.087 -5.470 1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.048 -3.923 -0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.761 -4.879 0.999 1.00 0.00 H new ATOM 72 N GLY A 7 4.441 -5.587 -2.043 1.00 0.00 N ATOM 73 CA GLY A 7 4.213 -6.505 -3.142 1.00 0.00 C ATOM 74 C GLY A 7 2.855 -7.177 -3.051 1.00 0.00 C ATOM 75 O GLY A 7 2.718 -8.362 -3.349 1.00 0.00 O ATOM 0 H GLY A 7 4.504 -4.605 -2.312 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.288 -5.965 -4.086 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.994 -7.265 -3.147 1.00 0.00 H new ATOM 79 N GLU A 8 1.848 -6.413 -2.639 1.00 0.00 N ATOM 80 CA GLU A 8 0.496 -6.937 -2.506 1.00 0.00 C ATOM 81 C GLU A 8 -0.527 -5.879 -2.906 1.00 0.00 C ATOM 82 O GLU A 8 -0.406 -4.705 -2.538 1.00 0.00 O ATOM 83 CB GLU A 8 0.237 -7.392 -1.066 1.00 0.00 C ATOM 84 CG GLU A 8 -1.116 -8.065 -0.872 1.00 0.00 C ATOM 85 CD GLU A 8 -1.402 -8.418 0.573 1.00 0.00 C ATOM 86 OE1 GLU A 8 -0.572 -8.097 1.449 1.00 0.00 O ATOM 87 OE2 GLU A 8 -2.469 -9.013 0.845 1.00 0.00 O ATOM 0 H GLU A 8 1.945 -5.428 -2.392 1.00 0.00 H new ATOM 0 HA GLU A 8 0.395 -7.795 -3.171 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.024 -8.084 -0.766 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.302 -6.529 -0.404 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.900 -7.404 -1.240 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.154 -8.972 -1.476 1.00 0.00 H new ATOM 94 N SER A 9 -1.526 -6.299 -3.667 1.00 0.00 N ATOM 95 CA SER A 9 -2.570 -5.401 -4.123 1.00 0.00 C ATOM 96 C SER A 9 -3.796 -5.497 -3.218 1.00 0.00 C ATOM 97 O SER A 9 -4.373 -6.573 -3.048 1.00 0.00 O ATOM 98 CB SER A 9 -2.951 -5.744 -5.563 1.00 0.00 C ATOM 99 OG SER A 9 -1.799 -5.829 -6.385 1.00 0.00 O ATOM 0 H SER A 9 -1.634 -7.263 -3.982 1.00 0.00 H new ATOM 0 HA SER A 9 -2.195 -4.378 -4.083 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.489 -6.692 -5.585 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.627 -4.984 -5.955 1.00 0.00 H new ATOM 0 HG SER A 9 -2.067 -6.051 -7.301 1.00 0.00 H new ATOM 105 N CYS A 10 -4.204 -4.371 -2.658 1.00 0.00 N ATOM 106 CA CYS A 10 -5.368 -4.326 -1.788 1.00 0.00 C ATOM 107 C CYS A 10 -6.629 -4.064 -2.605 1.00 0.00 C ATOM 108 O CYS A 10 -7.410 -3.168 -2.294 1.00 0.00 O ATOM 109 CB CYS A 10 -5.193 -3.249 -0.715 1.00 0.00 C ATOM 110 SG CYS A 10 -4.851 -1.583 -1.369 1.00 0.00 S ATOM 0 H CYS A 10 -3.744 -3.471 -2.791 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.469 -5.292 -1.293 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.097 -3.209 -0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.377 -3.541 -0.054 1.00 0.00 H new ATOM 115 N PHE A 11 -6.813 -4.857 -3.657 1.00 0.00 N ATOM 116 CA PHE A 11 -7.969 -4.723 -4.542 1.00 0.00 C ATOM 117 C PHE A 11 -9.290 -4.770 -3.771 1.00 0.00 C ATOM 118 O PHE A 11 -10.247 -4.087 -4.129 1.00 0.00 O ATOM 119 CB PHE A 11 -7.937 -5.797 -5.642 1.00 0.00 C ATOM 120 CG PHE A 11 -7.375 -7.128 -5.210 1.00 0.00 C ATOM 121 CD1 PHE A 11 -7.980 -7.872 -4.209 1.00 0.00 C ATOM 122 CD2 PHE A 11 -6.240 -7.638 -5.820 1.00 0.00 C ATOM 123 CE1 PHE A 11 -7.462 -9.094 -3.823 1.00 0.00 C ATOM 124 CE2 PHE A 11 -5.719 -8.860 -5.439 1.00 0.00 C ATOM 125 CZ PHE A 11 -6.330 -9.589 -4.439 1.00 0.00 C ATOM 0 H PHE A 11 -6.171 -5.605 -3.920 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.907 -3.742 -5.013 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.951 -5.949 -6.011 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -7.346 -5.423 -6.478 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.867 -7.492 -3.725 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.756 -7.073 -6.603 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.943 -9.661 -3.040 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.834 -9.244 -5.924 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.924 -10.544 -4.139 1.00 0.00 H new ATOM 135 N LYS A 12 -9.332 -5.558 -2.706 1.00 0.00 N ATOM 136 CA LYS A 12 -10.532 -5.665 -1.890 1.00 0.00 C ATOM 137 C LYS A 12 -10.312 -5.034 -0.519 1.00 0.00 C ATOM 138 O LYS A 12 -10.880 -5.487 0.473 1.00 0.00 O ATOM 139 CB LYS A 12 -10.942 -7.132 -1.726 1.00 0.00 C ATOM 140 CG LYS A 12 -11.380 -7.797 -3.022 1.00 0.00 C ATOM 141 CD LYS A 12 -11.776 -9.249 -2.799 1.00 0.00 C ATOM 142 CE LYS A 12 -12.963 -9.368 -1.852 1.00 0.00 C ATOM 143 NZ LYS A 12 -13.339 -10.788 -1.606 1.00 0.00 N ATOM 0 H LYS A 12 -8.551 -6.131 -2.388 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.333 -5.128 -2.398 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -10.103 -7.689 -1.308 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.756 -7.193 -1.004 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.222 -7.250 -3.446 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.570 -7.748 -3.749 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.025 -9.710 -3.755 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.928 -9.799 -2.391 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.720 -8.888 -0.904 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.816 -8.834 -2.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.151 -10.825 -0.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.595 -11.240 -2.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.534 -11.292 -1.182 1.00 0.00 H new ATOM 157 N GLY A 13 -9.485 -3.989 -0.478 1.00 0.00 N ATOM 158 CA GLY A 13 -9.198 -3.304 0.774 1.00 0.00 C ATOM 159 C GLY A 13 -8.617 -4.233 1.822 1.00 0.00 C ATOM 160 O GLY A 13 -9.039 -4.224 2.975 1.00 0.00 O ATOM 0 H GLY A 13 -9.007 -3.604 -1.293 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.499 -2.489 0.587 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.114 -2.856 1.158 1.00 0.00 H new ATOM 164 N LYS A 14 -7.655 -5.049 1.413 1.00 0.00 N ATOM 165 CA LYS A 14 -7.033 -6.000 2.308 1.00 0.00 C ATOM 166 C LYS A 14 -5.530 -6.063 2.070 1.00 0.00 C ATOM 167 O LYS A 14 -5.076 -6.112 0.928 1.00 0.00 O ATOM 168 CB LYS A 14 -7.704 -7.375 2.123 1.00 0.00 C ATOM 169 CG LYS A 14 -7.018 -8.537 2.832 1.00 0.00 C ATOM 170 CD LYS A 14 -5.812 -8.999 2.043 1.00 0.00 C ATOM 171 CE LYS A 14 -5.285 -10.344 2.511 1.00 0.00 C ATOM 172 NZ LYS A 14 -4.118 -10.788 1.703 1.00 0.00 N ATOM 0 H LYS A 14 -7.291 -5.067 0.460 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.173 -5.681 3.341 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.732 -7.310 2.479 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.750 -7.598 1.057 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.711 -8.231 3.832 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.719 -9.363 2.953 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.077 -9.065 0.988 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.021 -8.254 2.127 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.997 -10.277 3.560 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.078 -11.089 2.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.691 -11.629 2.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.432 -11.022 0.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.414 -10.024 1.661 1.00 0.00 H new ATOM 186 N CYS A 15 -4.780 -6.094 3.162 1.00 0.00 N ATOM 187 CA CYS A 15 -3.333 -6.193 3.117 1.00 0.00 C ATOM 188 C CYS A 15 -2.896 -7.272 4.099 1.00 0.00 C ATOM 189 O CYS A 15 -3.339 -7.284 5.248 1.00 0.00 O ATOM 190 CB CYS A 15 -2.681 -4.857 3.478 1.00 0.00 C ATOM 191 SG CYS A 15 -3.111 -3.481 2.357 1.00 0.00 S ATOM 0 H CYS A 15 -5.162 -6.051 4.107 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.018 -6.451 2.106 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.972 -4.587 4.493 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.598 -4.984 3.480 1.00 0.00 H new ATOM 196 N TYR A 16 -2.060 -8.187 3.646 1.00 0.00 N ATOM 197 CA TYR A 16 -1.590 -9.275 4.486 1.00 0.00 C ATOM 198 C TYR A 16 -0.311 -8.881 5.200 1.00 0.00 C ATOM 199 O TYR A 16 -0.133 -9.169 6.382 1.00 0.00 O ATOM 200 CB TYR A 16 -1.339 -10.522 3.642 1.00 0.00 C ATOM 201 CG TYR A 16 -1.231 -11.795 4.451 1.00 0.00 C ATOM 202 CD1 TYR A 16 -2.199 -12.124 5.392 1.00 0.00 C ATOM 203 CD2 TYR A 16 -0.165 -12.667 4.273 1.00 0.00 C ATOM 204 CE1 TYR A 16 -2.106 -13.286 6.133 1.00 0.00 C ATOM 205 CE2 TYR A 16 -0.066 -13.831 5.010 1.00 0.00 C ATOM 206 CZ TYR A 16 -1.039 -14.136 5.938 1.00 0.00 C ATOM 207 OH TYR A 16 -0.944 -15.294 6.673 1.00 0.00 O ATOM 0 H TYR A 16 -1.690 -8.199 2.696 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.359 -9.491 5.228 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.148 -10.629 2.920 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.420 -10.385 3.073 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.037 -11.461 5.546 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.599 -12.431 3.547 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.866 -13.527 6.862 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.769 -14.499 4.860 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.134 -15.781 6.413 1.00 0.00 H new ATOM 217 N THR A 17 0.577 -8.238 4.459 1.00 0.00 N ATOM 218 CA THR A 17 1.858 -7.809 4.997 1.00 0.00 C ATOM 219 C THR A 17 1.684 -6.724 6.071 1.00 0.00 C ATOM 220 O THR A 17 1.238 -5.593 5.804 1.00 0.00 O ATOM 221 CB THR A 17 2.796 -7.333 3.867 1.00 0.00 C ATOM 222 OG1 THR A 17 3.973 -6.703 4.399 1.00 0.00 O ATOM 223 CG2 THR A 17 2.072 -6.385 2.935 1.00 0.00 C ATOM 0 H THR A 17 0.433 -8.001 3.478 1.00 0.00 H new ATOM 0 HA THR A 17 2.321 -8.670 5.479 1.00 0.00 H new ATOM 0 HB THR A 17 3.106 -8.212 3.302 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.937 -5.740 4.221 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.751 -6.061 2.146 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.216 -6.894 2.491 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.727 -5.516 3.496 1.00 0.00 H new ATOM 231 N PRO A 18 2.041 -7.075 7.314 1.00 0.00 N ATOM 232 CA PRO A 18 1.935 -6.183 8.466 1.00 0.00 C ATOM 233 C PRO A 18 2.705 -4.893 8.258 1.00 0.00 C ATOM 234 O PRO A 18 3.865 -4.902 7.839 1.00 0.00 O ATOM 235 CB PRO A 18 2.545 -6.985 9.619 1.00 0.00 C ATOM 236 CG PRO A 18 2.485 -8.408 9.181 1.00 0.00 C ATOM 237 CD PRO A 18 2.578 -8.392 7.681 1.00 0.00 C ATOM 0 HA PRO A 18 0.903 -5.884 8.648 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.572 -6.676 9.813 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.986 -6.834 10.543 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.303 -8.983 9.615 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.557 -8.877 9.508 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.607 -8.514 7.342 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.998 -9.200 7.235 1.00 0.00 H new ATOM 245 N GLY A 19 2.055 -3.783 8.542 1.00 0.00 N ATOM 246 CA GLY A 19 2.686 -2.499 8.370 1.00 0.00 C ATOM 247 C GLY A 19 2.246 -1.815 7.095 1.00 0.00 C ATOM 248 O GLY A 19 2.322 -0.595 6.989 1.00 0.00 O ATOM 0 H GLY A 19 1.097 -3.748 8.890 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.450 -1.862 9.223 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.768 -2.626 8.358 1.00 0.00 H new ATOM 252 N CYS A 20 1.781 -2.591 6.121 1.00 0.00 N ATOM 253 CA CYS A 20 1.328 -2.007 4.870 1.00 0.00 C ATOM 254 C CYS A 20 -0.150 -1.661 4.953 1.00 0.00 C ATOM 255 O CYS A 20 -0.926 -2.353 5.612 1.00 0.00 O ATOM 256 CB CYS A 20 1.584 -2.940 3.692 1.00 0.00 C ATOM 257 SG CYS A 20 3.334 -3.362 3.439 1.00 0.00 S ATOM 0 H CYS A 20 1.710 -3.607 6.174 1.00 0.00 H new ATOM 0 HA CYS A 20 1.900 -1.094 4.704 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.019 -3.860 3.842 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.200 -2.474 2.784 1.00 0.00 H new ATOM 262 N SER A 21 -0.529 -0.583 4.298 1.00 0.00 N ATOM 263 CA SER A 21 -1.908 -0.129 4.304 1.00 0.00 C ATOM 264 C SER A 21 -2.359 0.225 2.893 1.00 0.00 C ATOM 265 O SER A 21 -1.542 0.598 2.051 1.00 0.00 O ATOM 266 CB SER A 21 -2.052 1.082 5.224 1.00 0.00 C ATOM 267 OG SER A 21 -1.559 0.791 6.519 1.00 0.00 O ATOM 0 H SER A 21 0.103 0.001 3.750 1.00 0.00 H new ATOM 0 HA SER A 21 -2.541 -0.935 4.675 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.509 1.929 4.805 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.100 1.375 5.286 1.00 0.00 H new ATOM 0 HG SER A 21 -1.659 1.580 7.092 1.00 0.00 H new ATOM 273 N CYS A 22 -3.656 0.101 2.643 1.00 0.00 N ATOM 274 CA CYS A 22 -4.234 0.404 1.336 1.00 0.00 C ATOM 275 C CYS A 22 -4.314 1.920 1.123 1.00 0.00 C ATOM 276 O CYS A 22 -5.371 2.465 0.810 1.00 0.00 O ATOM 277 CB CYS A 22 -5.626 -0.226 1.227 1.00 0.00 C ATOM 278 SG CYS A 22 -6.244 -0.409 -0.477 1.00 0.00 S ATOM 0 H CYS A 22 -4.336 -0.211 3.336 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.593 -0.016 0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.604 -1.208 1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.331 0.383 1.792 1.00 0.00 H new ATOM 283 N SER A 23 -3.186 2.590 1.318 1.00 0.00 N ATOM 284 CA SER A 23 -3.101 4.032 1.173 1.00 0.00 C ATOM 285 C SER A 23 -3.096 4.430 -0.298 1.00 0.00 C ATOM 286 O SER A 23 -3.483 5.540 -0.656 1.00 0.00 O ATOM 287 CB SER A 23 -1.831 4.539 1.860 1.00 0.00 C ATOM 288 OG SER A 23 -1.702 3.979 3.158 1.00 0.00 O ATOM 0 H SER A 23 -2.306 2.147 1.581 1.00 0.00 H new ATOM 0 HA SER A 23 -3.975 4.484 1.643 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.959 4.280 1.259 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.859 5.626 1.929 1.00 0.00 H new ATOM 0 HG SER A 23 -0.883 4.314 3.579 1.00 0.00 H new ATOM 294 N LYS A 24 -2.645 3.515 -1.144 1.00 0.00 N ATOM 295 CA LYS A 24 -2.578 3.767 -2.572 1.00 0.00 C ATOM 296 C LYS A 24 -3.364 2.706 -3.329 1.00 0.00 C ATOM 297 O LYS A 24 -2.793 1.914 -4.078 1.00 0.00 O ATOM 298 CB LYS A 24 -1.120 3.793 -3.038 1.00 0.00 C ATOM 299 CG LYS A 24 -0.255 4.768 -2.254 1.00 0.00 C ATOM 300 CD LYS A 24 1.144 4.876 -2.839 1.00 0.00 C ATOM 301 CE LYS A 24 1.996 5.868 -2.062 1.00 0.00 C ATOM 302 NZ LYS A 24 3.397 5.911 -2.563 1.00 0.00 N ATOM 0 H LYS A 24 -2.320 2.590 -0.863 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.022 4.740 -2.779 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.699 2.792 -2.948 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.088 4.059 -4.095 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.725 5.751 -2.252 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.191 4.443 -1.215 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.622 3.896 -2.827 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.081 5.187 -3.882 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.554 6.862 -2.136 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.997 5.597 -1.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.762 6.882 -2.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.990 5.275 -1.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.420 5.606 -3.557 1.00 0.00 H new ATOM 316 N TYR A 25 -4.676 2.701 -3.106 1.00 0.00 N ATOM 317 CA TYR A 25 -5.589 1.748 -3.741 1.00 0.00 C ATOM 318 C TYR A 25 -5.339 1.671 -5.251 1.00 0.00 C ATOM 319 O TYR A 25 -5.154 2.696 -5.908 1.00 0.00 O ATOM 320 CB TYR A 25 -7.038 2.181 -3.473 1.00 0.00 C ATOM 321 CG TYR A 25 -8.085 1.181 -3.921 1.00 0.00 C ATOM 322 CD1 TYR A 25 -8.227 -0.041 -3.279 1.00 0.00 C ATOM 323 CD2 TYR A 25 -8.936 1.468 -4.981 1.00 0.00 C ATOM 324 CE1 TYR A 25 -9.185 -0.951 -3.681 1.00 0.00 C ATOM 325 CE2 TYR A 25 -9.898 0.562 -5.389 1.00 0.00 C ATOM 326 CZ TYR A 25 -10.016 -0.647 -4.736 1.00 0.00 C ATOM 327 OH TYR A 25 -10.971 -1.552 -5.140 1.00 0.00 O ATOM 0 H TYR A 25 -5.139 3.358 -2.479 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.413 0.759 -3.318 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.159 2.361 -2.405 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.220 3.130 -3.978 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.578 -0.285 -2.451 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.845 2.414 -5.495 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.282 -1.897 -3.170 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.553 0.800 -6.214 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.741 -2.443 -4.803 1.00 0.00 H new ATOM 337 N PRO A 26 -5.315 0.453 -5.823 1.00 0.00 N ATOM 338 CA PRO A 26 -5.527 -0.795 -5.100 1.00 0.00 C ATOM 339 C PRO A 26 -4.230 -1.502 -4.694 1.00 0.00 C ATOM 340 O PRO A 26 -4.085 -2.707 -4.901 1.00 0.00 O ATOM 341 CB PRO A 26 -6.279 -1.622 -6.140 1.00 0.00 C ATOM 342 CG PRO A 26 -5.754 -1.155 -7.468 1.00 0.00 C ATOM 343 CD PRO A 26 -5.093 0.190 -7.248 1.00 0.00 C ATOM 0 HA PRO A 26 -6.045 -0.642 -4.153 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.101 -2.688 -5.999 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.355 -1.466 -6.065 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.039 -1.872 -7.872 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.564 -1.070 -8.192 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.031 0.159 -7.489 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.539 0.963 -7.873 1.00 0.00 H new ATOM 351 N LEU A 27 -3.290 -0.762 -4.127 1.00 0.00 N ATOM 352 CA LEU A 27 -2.020 -1.336 -3.705 1.00 0.00 C ATOM 353 C LEU A 27 -1.714 -1.017 -2.250 1.00 0.00 C ATOM 354 O LEU A 27 -2.020 0.069 -1.752 1.00 0.00 O ATOM 355 CB LEU A 27 -0.893 -0.827 -4.594 1.00 0.00 C ATOM 356 CG LEU A 27 -0.993 -1.284 -6.038 1.00 0.00 C ATOM 357 CD1 LEU A 27 -0.213 -0.353 -6.952 1.00 0.00 C ATOM 358 CD2 LEU A 27 -0.491 -2.713 -6.178 1.00 0.00 C ATOM 0 H LEU A 27 -3.382 0.238 -3.948 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.100 -2.419 -3.801 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.887 0.263 -4.568 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.060 -1.161 -4.183 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.041 -1.254 -6.335 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.298 -0.699 -7.982 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.617 0.656 -6.874 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.836 -0.348 -6.657 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.569 -3.026 -7.219 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.550 -2.766 -5.861 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.094 -3.373 -5.555 1.00 0.00 H new ATOM 370 N CYS A 28 -1.098 -1.973 -1.581 1.00 0.00 N ATOM 371 CA CYS A 28 -0.733 -1.811 -0.183 1.00 0.00 C ATOM 372 C CYS A 28 0.629 -1.142 -0.076 1.00 0.00 C ATOM 373 O CYS A 28 1.618 -1.628 -0.624 1.00 0.00 O ATOM 374 CB CYS A 28 -0.701 -3.166 0.528 1.00 0.00 C ATOM 375 SG CYS A 28 -2.304 -4.028 0.574 1.00 0.00 S ATOM 0 H CYS A 28 -0.838 -2.874 -1.983 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.483 -1.183 0.298 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.028 -3.806 0.031 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.352 -3.018 1.550 1.00 0.00 H new ATOM 380 N ALA A 29 0.667 -0.014 0.616 1.00 0.00 N ATOM 381 CA ALA A 29 1.892 0.739 0.786 1.00 0.00 C ATOM 382 C ALA A 29 2.484 0.545 2.175 1.00 0.00 C ATOM 383 O ALA A 29 1.803 0.724 3.187 1.00 0.00 O ATOM 384 CB ALA A 29 1.632 2.216 0.534 1.00 0.00 C ATOM 0 H ALA A 29 -0.146 0.400 1.071 1.00 0.00 H new ATOM 0 HA ALA A 29 2.616 0.366 0.061 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.558 2.776 0.664 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.265 2.352 -0.483 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.886 2.580 1.241 1.00 0.00 H new ATOM 390 N LYS A 30 3.761 0.205 2.204 1.00 0.00 N ATOM 391 CA LYS A 30 4.502 0.008 3.441 1.00 0.00 C ATOM 392 C LYS A 30 4.898 1.373 3.966 1.00 0.00 C ATOM 393 O LYS A 30 6.049 1.790 3.835 1.00 0.00 O ATOM 394 CB LYS A 30 5.749 -0.832 3.167 1.00 0.00 C ATOM 395 CG LYS A 30 6.107 -1.837 4.249 1.00 0.00 C ATOM 396 CD LYS A 30 5.829 -1.333 5.652 1.00 0.00 C ATOM 397 CE LYS A 30 6.180 -2.396 6.677 1.00 0.00 C ATOM 398 NZ LYS A 30 5.656 -3.735 6.284 1.00 0.00 N ATOM 0 H LYS A 30 4.319 0.056 1.363 1.00 0.00 H new ATOM 0 HA LYS A 30 3.891 -0.516 4.176 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.606 -1.369 2.229 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.595 -0.160 3.024 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.544 -2.756 4.082 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.164 -2.091 4.164 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.409 -0.430 5.842 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.777 -1.062 5.746 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.263 -2.448 6.791 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.770 -2.115 7.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.352 -4.252 7.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.846 -3.616 5.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.404 -4.273 5.801 1.00 0.00 H new ATOM 412 N ASN A 31 3.910 2.078 4.493 1.00 0.00 N ATOM 413 CA ASN A 31 4.090 3.437 4.989 1.00 0.00 C ATOM 414 C ASN A 31 4.494 4.327 3.816 1.00 0.00 C ATOM 415 O ASN A 31 5.278 5.261 3.946 1.00 0.00 O ATOM 416 CB ASN A 31 5.132 3.491 6.117 1.00 0.00 C ATOM 417 CG ASN A 31 4.928 4.670 7.057 1.00 0.00 C ATOM 418 OD1 ASN A 31 4.965 5.828 6.651 1.00 0.00 O ATOM 419 ND2 ASN A 31 4.708 4.378 8.330 1.00 0.00 N ATOM 0 H ASN A 31 2.958 1.725 4.590 1.00 0.00 H new ATOM 0 HA ASN A 31 3.154 3.796 5.417 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.088 2.565 6.690 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.129 3.549 5.681 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.563 5.127 9.007 1.00 0.00 H new ATOM 0 HD22 ASN A 31 4.684 3.404 8.633 1.00 0.00 H new