USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=12 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 14 LYS NZ :NH3+ -113:sc= 1.32 (180deg=0.108) USER MOD Set 1.2: A 16 TYR OH : rot 61:sc= 0.409 USER MOD Set 2.1: A 12 LYS NZ :NH3+ -138:sc= 1.23 (180deg=-0.157) USER MOD Set 2.2: A 25 TYR OH : rot 180:sc= 1 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0618 (180deg=-0.0618) 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 17 THR OG1 : rot 83:sc= 1.18 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+ -173:sc= 0 (180deg=-0.0817) USER MOD Single : A 30 LYS NZ :NH3+ 134:sc= 1.22 (180deg=0.0314) USER MOD Single : A 31 ASN :FLIP amide:sc= 0.738 F(o=0,f=0.74) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.924 4.047 2.585 1.00 0.00 N ATOM 2 CA GLY A 1 4.294 4.747 1.373 1.00 0.00 C ATOM 3 C GLY A 1 5.036 3.858 0.394 1.00 0.00 C ATOM 4 O GLY A 1 4.917 4.025 -0.819 1.00 0.00 O ATOM 0 H2 GLY A 1 3.420 4.697 3.221 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.396 5.139 0.895 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.919 5.603 1.628 1.00 0.00 H new ATOM 8 N SER A 2 5.813 2.921 0.917 1.00 0.00 N ATOM 9 CA SER A 2 6.590 2.013 0.081 1.00 0.00 C ATOM 10 C SER A 2 5.734 0.867 -0.469 1.00 0.00 C ATOM 11 O SER A 2 5.567 -0.163 0.185 1.00 0.00 O ATOM 12 CB SER A 2 7.762 1.452 0.885 1.00 0.00 C ATOM 13 OG SER A 2 8.551 2.497 1.426 1.00 0.00 O ATOM 0 H SER A 2 5.923 2.768 1.919 1.00 0.00 H new ATOM 0 HA SER A 2 6.963 2.580 -0.772 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.387 0.820 1.690 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.378 0.820 0.245 1.00 0.00 H new ATOM 0 HG SER A 2 9.294 2.115 1.938 1.00 0.00 H new ATOM 19 N ILE A 3 5.204 1.043 -1.679 1.00 0.00 N ATOM 20 CA ILE A 3 4.380 0.012 -2.320 1.00 0.00 C ATOM 21 C ILE A 3 5.200 -1.249 -2.643 1.00 0.00 C ATOM 22 O ILE A 3 4.794 -2.351 -2.280 1.00 0.00 O ATOM 23 CB ILE A 3 3.695 0.512 -3.625 1.00 0.00 C ATOM 24 CG1 ILE A 3 2.629 1.571 -3.332 1.00 0.00 C ATOM 25 CG2 ILE A 3 3.066 -0.650 -4.386 1.00 0.00 C ATOM 26 CD1 ILE A 3 3.186 2.951 -3.075 1.00 0.00 C ATOM 0 H ILE A 3 5.329 1.888 -2.237 1.00 0.00 H new ATOM 0 HA ILE A 3 3.604 -0.230 -1.594 1.00 0.00 H new ATOM 0 HB ILE A 3 4.471 0.966 -4.241 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.940 1.620 -4.175 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.049 1.257 -2.464 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.593 -0.277 -5.294 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.838 -1.373 -4.650 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.316 -1.132 -3.759 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.367 3.643 -2.876 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.852 2.920 -2.213 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.741 3.288 -3.950 1.00 0.00 H new ATOM 38 N PRO A 4 6.359 -1.112 -3.343 1.00 0.00 N ATOM 39 CA PRO A 4 7.207 -2.260 -3.722 1.00 0.00 C ATOM 40 C PRO A 4 7.588 -3.163 -2.549 1.00 0.00 C ATOM 41 O PRO A 4 7.862 -4.344 -2.741 1.00 0.00 O ATOM 42 CB PRO A 4 8.458 -1.604 -4.307 1.00 0.00 C ATOM 43 CG PRO A 4 7.988 -0.288 -4.810 1.00 0.00 C ATOM 44 CD PRO A 4 6.927 0.158 -3.848 1.00 0.00 C ATOM 0 HA PRO A 4 6.678 -2.920 -4.410 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.234 -1.486 -3.551 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.884 -2.207 -5.109 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.807 0.431 -4.851 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.589 -0.375 -5.821 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.345 0.759 -3.041 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.170 0.768 -4.341 1.00 0.00 H new ATOM 52 N ALA A 5 7.612 -2.601 -1.345 1.00 0.00 N ATOM 53 CA ALA A 5 7.964 -3.368 -0.157 1.00 0.00 C ATOM 54 C ALA A 5 6.937 -4.464 0.111 1.00 0.00 C ATOM 55 O ALA A 5 7.294 -5.618 0.337 1.00 0.00 O ATOM 56 CB ALA A 5 8.087 -2.448 1.048 1.00 0.00 C ATOM 0 H ALA A 5 7.393 -1.621 -1.167 1.00 0.00 H new ATOM 0 HA ALA A 5 8.928 -3.845 -0.333 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.350 -3.035 1.928 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.863 -1.706 0.861 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.136 -1.944 1.219 1.00 0.00 H new ATOM 62 N CYS A 6 5.664 -4.092 0.083 1.00 0.00 N ATOM 63 CA CYS A 6 4.582 -5.042 0.314 1.00 0.00 C ATOM 64 C CYS A 6 4.277 -5.812 -0.965 1.00 0.00 C ATOM 65 O CYS A 6 4.314 -7.042 -0.997 1.00 0.00 O ATOM 66 CB CYS A 6 3.340 -4.298 0.795 1.00 0.00 C ATOM 67 SG CYS A 6 3.719 -2.912 1.913 1.00 0.00 S ATOM 0 H CYS A 6 5.354 -3.137 -0.098 1.00 0.00 H new ATOM 0 HA CYS A 6 4.888 -5.754 1.081 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.794 -3.920 -0.069 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.681 -4.999 1.307 1.00 0.00 H new ATOM 72 N GLY A 7 3.994 -5.067 -2.030 1.00 0.00 N ATOM 73 CA GLY A 7 3.706 -5.674 -3.312 1.00 0.00 C ATOM 74 C GLY A 7 2.278 -6.176 -3.454 1.00 0.00 C ATOM 75 O GLY A 7 1.720 -6.146 -4.553 1.00 0.00 O ATOM 0 H GLY A 7 3.960 -4.048 -2.024 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.904 -4.946 -4.099 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.390 -6.508 -3.469 1.00 0.00 H new ATOM 79 N GLU A 8 1.688 -6.669 -2.370 1.00 0.00 N ATOM 80 CA GLU A 8 0.336 -7.205 -2.433 1.00 0.00 C ATOM 81 C GLU A 8 -0.720 -6.115 -2.628 1.00 0.00 C ATOM 82 O GLU A 8 -0.552 -4.954 -2.226 1.00 0.00 O ATOM 83 CB GLU A 8 0.002 -8.052 -1.197 1.00 0.00 C ATOM 84 CG GLU A 8 -0.638 -7.284 -0.050 1.00 0.00 C ATOM 85 CD GLU A 8 0.368 -6.702 0.919 1.00 0.00 C ATOM 86 OE1 GLU A 8 1.576 -6.751 0.630 1.00 0.00 O ATOM 87 OE2 GLU A 8 -0.055 -6.204 1.984 1.00 0.00 O ATOM 0 H GLU A 8 2.120 -6.708 -1.447 1.00 0.00 H new ATOM 0 HA GLU A 8 0.310 -7.849 -3.312 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.670 -8.857 -1.496 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.918 -8.519 -0.836 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.247 -6.477 -0.458 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.311 -7.949 0.492 1.00 0.00 H new ATOM 94 N SER A 9 -1.817 -6.521 -3.242 1.00 0.00 N ATOM 95 CA SER A 9 -2.935 -5.640 -3.498 1.00 0.00 C ATOM 96 C SER A 9 -3.952 -5.760 -2.371 1.00 0.00 C ATOM 97 O SER A 9 -4.109 -6.830 -1.783 1.00 0.00 O ATOM 98 CB SER A 9 -3.582 -5.997 -4.834 1.00 0.00 C ATOM 99 OG SER A 9 -2.606 -6.081 -5.857 1.00 0.00 O ATOM 0 H SER A 9 -1.955 -7.475 -3.577 1.00 0.00 H new ATOM 0 HA SER A 9 -2.579 -4.611 -3.545 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.107 -6.948 -4.747 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.326 -5.245 -5.096 1.00 0.00 H new ATOM 0 HG SER A 9 -3.040 -6.312 -6.705 1.00 0.00 H new ATOM 105 N CYS A 10 -4.634 -4.671 -2.071 1.00 0.00 N ATOM 106 CA CYS A 10 -5.625 -4.675 -1.011 1.00 0.00 C ATOM 107 C CYS A 10 -6.983 -5.088 -1.569 1.00 0.00 C ATOM 108 O CYS A 10 -7.802 -5.660 -0.855 1.00 0.00 O ATOM 109 CB CYS A 10 -5.708 -3.295 -0.358 1.00 0.00 C ATOM 110 SG CYS A 10 -6.648 -2.054 -1.309 1.00 0.00 S ATOM 0 H CYS A 10 -4.521 -3.775 -2.544 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.327 -5.396 -0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.165 -3.401 0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.696 -2.922 -0.201 1.00 0.00 H new ATOM 115 N PHE A 11 -7.185 -4.790 -2.862 1.00 0.00 N ATOM 116 CA PHE A 11 -8.417 -5.106 -3.602 1.00 0.00 C ATOM 117 C PHE A 11 -9.691 -4.851 -2.789 1.00 0.00 C ATOM 118 O PHE A 11 -10.580 -5.697 -2.726 1.00 0.00 O ATOM 119 CB PHE A 11 -8.387 -6.539 -4.182 1.00 0.00 C ATOM 120 CG PHE A 11 -8.028 -7.640 -3.213 1.00 0.00 C ATOM 121 CD1 PHE A 11 -8.938 -8.090 -2.268 1.00 0.00 C ATOM 122 CD2 PHE A 11 -6.773 -8.228 -3.258 1.00 0.00 C ATOM 123 CE1 PHE A 11 -8.604 -9.100 -1.388 1.00 0.00 C ATOM 124 CE2 PHE A 11 -6.434 -9.239 -2.380 1.00 0.00 C ATOM 125 CZ PHE A 11 -7.350 -9.674 -1.444 1.00 0.00 C ATOM 0 H PHE A 11 -6.485 -4.315 -3.432 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.449 -4.411 -4.441 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.368 -6.759 -4.604 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -7.674 -6.561 -5.006 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -9.921 -7.645 -2.220 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.052 -7.891 -3.988 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -9.323 -9.440 -0.657 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.453 -9.689 -2.426 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.086 -10.463 -0.756 1.00 0.00 H new ATOM 135 N LYS A 12 -9.768 -3.660 -2.188 1.00 0.00 N ATOM 136 CA LYS A 12 -10.924 -3.249 -1.384 1.00 0.00 C ATOM 137 C LYS A 12 -11.047 -4.092 -0.117 1.00 0.00 C ATOM 138 O LYS A 12 -12.141 -4.520 0.247 1.00 0.00 O ATOM 139 CB LYS A 12 -12.233 -3.352 -2.181 1.00 0.00 C ATOM 140 CG LYS A 12 -12.291 -2.482 -3.426 1.00 0.00 C ATOM 141 CD LYS A 12 -13.621 -2.658 -4.144 1.00 0.00 C ATOM 142 CE LYS A 12 -13.692 -1.834 -5.417 1.00 0.00 C ATOM 143 NZ LYS A 12 -13.558 -0.377 -5.146 1.00 0.00 N ATOM 0 H LYS A 12 -9.033 -2.955 -2.244 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.756 -2.208 -1.109 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.383 -4.391 -2.474 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -13.062 -3.082 -1.527 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.156 -1.436 -3.151 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.473 -2.743 -4.097 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.767 -3.711 -4.385 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.434 -2.368 -3.478 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.902 -2.150 -6.098 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.641 -2.024 -5.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.241 0.149 -5.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.746 -0.192 -4.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.593 -0.068 -5.380 1.00 0.00 H new ATOM 157 N GLY A 13 -9.931 -4.323 0.555 1.00 0.00 N ATOM 158 CA GLY A 13 -9.970 -5.108 1.765 1.00 0.00 C ATOM 159 C GLY A 13 -8.702 -5.001 2.581 1.00 0.00 C ATOM 160 O GLY A 13 -8.019 -3.977 2.557 1.00 0.00 O ATOM 0 H GLY A 13 -9.007 -3.984 0.286 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.815 -4.786 2.373 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.143 -6.153 1.508 1.00 0.00 H new ATOM 164 N LYS A 14 -8.400 -6.063 3.312 1.00 0.00 N ATOM 165 CA LYS A 14 -7.230 -6.117 4.161 1.00 0.00 C ATOM 166 C LYS A 14 -5.972 -6.435 3.359 1.00 0.00 C ATOM 167 O LYS A 14 -6.037 -7.095 2.315 1.00 0.00 O ATOM 168 CB LYS A 14 -7.461 -7.164 5.259 1.00 0.00 C ATOM 169 CG LYS A 14 -7.885 -8.531 4.727 1.00 0.00 C ATOM 170 CD LYS A 14 -6.690 -9.324 4.242 1.00 0.00 C ATOM 171 CE LYS A 14 -7.089 -10.488 3.352 1.00 0.00 C ATOM 172 NZ LYS A 14 -7.329 -10.046 1.948 1.00 0.00 N ATOM 0 H LYS A 14 -8.964 -6.912 3.330 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.076 -5.139 4.616 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.545 -7.278 5.838 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.226 -6.797 5.943 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.399 -9.086 5.512 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.595 -8.402 3.910 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.018 -8.664 3.693 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.135 -9.701 5.101 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.304 -11.244 3.367 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.991 -10.956 3.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.337 -10.155 1.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.057 -9.047 1.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.761 -10.627 1.299 1.00 0.00 H new ATOM 186 N CYS A 15 -4.836 -5.982 3.866 1.00 0.00 N ATOM 187 CA CYS A 15 -3.552 -6.230 3.227 1.00 0.00 C ATOM 188 C CYS A 15 -3.001 -7.580 3.671 1.00 0.00 C ATOM 189 O CYS A 15 -3.721 -8.383 4.269 1.00 0.00 O ATOM 190 CB CYS A 15 -2.568 -5.111 3.574 1.00 0.00 C ATOM 191 SG CYS A 15 -3.048 -3.481 2.920 1.00 0.00 S ATOM 0 H CYS A 15 -4.777 -5.436 4.726 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.690 -6.248 2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.476 -5.044 4.658 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.584 -5.372 3.186 1.00 0.00 H new ATOM 196 N TYR A 16 -1.732 -7.833 3.390 1.00 0.00 N ATOM 197 CA TYR A 16 -1.111 -9.090 3.776 1.00 0.00 C ATOM 198 C TYR A 16 0.195 -8.834 4.507 1.00 0.00 C ATOM 199 O TYR A 16 0.468 -9.452 5.536 1.00 0.00 O ATOM 200 CB TYR A 16 -0.885 -9.988 2.553 1.00 0.00 C ATOM 201 CG TYR A 16 -2.175 -10.491 1.941 1.00 0.00 C ATOM 202 CD1 TYR A 16 -2.948 -9.671 1.127 1.00 0.00 C ATOM 203 CD2 TYR A 16 -2.628 -11.778 2.193 1.00 0.00 C ATOM 204 CE1 TYR A 16 -4.132 -10.119 0.583 1.00 0.00 C ATOM 205 CE2 TYR A 16 -3.816 -12.233 1.655 1.00 0.00 C ATOM 206 CZ TYR A 16 -4.563 -11.399 0.851 1.00 0.00 C ATOM 207 OH TYR A 16 -5.758 -11.840 0.326 1.00 0.00 O ATOM 0 H TYR A 16 -1.114 -7.187 2.898 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.787 -9.612 4.453 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.325 -9.433 1.801 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.271 -10.840 2.844 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.615 -8.665 0.917 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.042 -12.434 2.820 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.719 -9.470 -0.050 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.158 -13.236 1.863 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.715 -11.814 -0.653 1.00 0.00 H new ATOM 217 N THR A 17 0.988 -7.910 3.991 1.00 0.00 N ATOM 218 CA THR A 17 2.245 -7.569 4.619 1.00 0.00 C ATOM 219 C THR A 17 1.993 -6.686 5.843 1.00 0.00 C ATOM 220 O THR A 17 1.398 -5.606 5.739 1.00 0.00 O ATOM 221 CB THR A 17 3.186 -6.858 3.628 1.00 0.00 C ATOM 222 OG1 THR A 17 3.295 -7.633 2.429 1.00 0.00 O ATOM 223 CG2 THR A 17 4.571 -6.666 4.231 1.00 0.00 C ATOM 0 H THR A 17 0.781 -7.386 3.141 1.00 0.00 H new ATOM 0 HA THR A 17 2.731 -8.491 4.938 1.00 0.00 H new ATOM 0 HB THR A 17 2.767 -5.877 3.402 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.536 -7.435 1.842 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.215 -6.162 3.510 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.494 -6.061 5.134 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.997 -7.638 4.481 1.00 0.00 H new ATOM 231 N PRO A 18 2.422 -7.144 7.031 1.00 0.00 N ATOM 232 CA PRO A 18 2.221 -6.407 8.276 1.00 0.00 C ATOM 233 C PRO A 18 2.783 -4.994 8.214 1.00 0.00 C ATOM 234 O PRO A 18 3.937 -4.779 7.824 1.00 0.00 O ATOM 235 CB PRO A 18 2.975 -7.230 9.320 1.00 0.00 C ATOM 236 CG PRO A 18 3.066 -8.601 8.741 1.00 0.00 C ATOM 237 CD PRO A 18 3.115 -8.426 7.249 1.00 0.00 C ATOM 0 HA PRO A 18 1.161 -6.286 8.499 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.965 -6.815 9.509 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.446 -7.239 10.273 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.956 -9.117 9.101 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.207 -9.205 9.034 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.141 -8.395 6.882 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.616 -9.245 6.732 1.00 0.00 H new ATOM 245 N GLY A 19 1.958 -4.036 8.605 1.00 0.00 N ATOM 246 CA GLY A 19 2.365 -2.648 8.598 1.00 0.00 C ATOM 247 C GLY A 19 2.004 -1.928 7.312 1.00 0.00 C ATOM 248 O GLY A 19 2.161 -0.713 7.220 1.00 0.00 O ATOM 0 H GLY A 19 1.005 -4.198 8.930 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.898 -2.134 9.438 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.443 -2.591 8.749 1.00 0.00 H new ATOM 252 N CYS A 20 1.536 -2.663 6.312 1.00 0.00 N ATOM 253 CA CYS A 20 1.172 -2.051 5.042 1.00 0.00 C ATOM 254 C CYS A 20 -0.285 -1.609 5.040 1.00 0.00 C ATOM 255 O CYS A 20 -1.138 -2.228 5.678 1.00 0.00 O ATOM 256 CB CYS A 20 1.426 -3.007 3.882 1.00 0.00 C ATOM 257 SG CYS A 20 3.154 -3.561 3.749 1.00 0.00 S ATOM 0 H CYS A 20 1.401 -3.673 6.354 1.00 0.00 H new ATOM 0 HA CYS A 20 1.801 -1.170 4.914 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.783 -3.880 3.995 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.139 -2.518 2.951 1.00 0.00 H new ATOM 262 N SER A 21 -0.558 -0.534 4.322 1.00 0.00 N ATOM 263 CA SER A 21 -1.903 0.009 4.222 1.00 0.00 C ATOM 264 C SER A 21 -2.211 0.362 2.772 1.00 0.00 C ATOM 265 O SER A 21 -1.323 0.794 2.033 1.00 0.00 O ATOM 266 CB SER A 21 -2.036 1.246 5.110 1.00 0.00 C ATOM 267 OG SER A 21 -1.666 0.951 6.444 1.00 0.00 O ATOM 0 H SER A 21 0.142 -0.014 3.794 1.00 0.00 H new ATOM 0 HA SER A 21 -2.618 -0.741 4.561 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.406 2.047 4.722 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.064 1.608 5.085 1.00 0.00 H new ATOM 0 HG SER A 21 -1.757 1.757 6.995 1.00 0.00 H new ATOM 273 N CYS A 22 -3.457 0.165 2.358 1.00 0.00 N ATOM 274 CA CYS A 22 -3.866 0.456 0.986 1.00 0.00 C ATOM 275 C CYS A 22 -4.024 1.961 0.763 1.00 0.00 C ATOM 276 O CYS A 22 -5.084 2.435 0.356 1.00 0.00 O ATOM 277 CB CYS A 22 -5.173 -0.269 0.650 1.00 0.00 C ATOM 278 SG CYS A 22 -5.523 -0.376 -1.139 1.00 0.00 S ATOM 0 H CYS A 22 -4.204 -0.195 2.952 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.082 0.095 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.134 -1.277 1.063 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.999 0.245 1.141 1.00 0.00 H new ATOM 283 N SER A 23 -2.959 2.708 1.026 1.00 0.00 N ATOM 284 CA SER A 23 -2.967 4.150 0.849 1.00 0.00 C ATOM 285 C SER A 23 -2.871 4.480 -0.635 1.00 0.00 C ATOM 286 O SER A 23 -3.150 5.596 -1.066 1.00 0.00 O ATOM 287 CB SER A 23 -1.795 4.770 1.609 1.00 0.00 C ATOM 288 OG SER A 23 -1.714 4.245 2.925 1.00 0.00 O ATOM 0 H SER A 23 -2.073 2.333 1.365 1.00 0.00 H new ATOM 0 HA SER A 23 -3.896 4.562 1.244 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.865 4.573 1.076 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.915 5.853 1.651 1.00 0.00 H new ATOM 0 HG SER A 23 -0.957 4.653 3.394 1.00 0.00 H new ATOM 294 N LYS A 24 -2.467 3.483 -1.407 1.00 0.00 N ATOM 295 CA LYS A 24 -2.320 3.623 -2.840 1.00 0.00 C ATOM 296 C LYS A 24 -3.214 2.621 -3.551 1.00 0.00 C ATOM 297 O LYS A 24 -2.732 1.746 -4.271 1.00 0.00 O ATOM 298 CB LYS A 24 -0.859 3.421 -3.238 1.00 0.00 C ATOM 299 CG LYS A 24 0.083 4.420 -2.585 1.00 0.00 C ATOM 300 CD LYS A 24 -0.167 5.840 -3.075 1.00 0.00 C ATOM 301 CE LYS A 24 -0.013 5.958 -4.586 1.00 0.00 C ATOM 302 NZ LYS A 24 1.362 5.608 -5.038 1.00 0.00 N ATOM 0 H LYS A 24 -2.233 2.555 -1.054 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.621 4.628 -3.136 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.552 2.411 -2.967 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.770 3.502 -4.321 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.041 4.382 -1.503 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.114 4.139 -2.798 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.171 6.151 -2.788 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.530 6.520 -2.585 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.733 5.302 -5.076 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.248 6.976 -4.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.457 5.815 -6.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.056 6.169 -4.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.534 4.596 -4.873 1.00 0.00 H new ATOM 316 N TYR A 25 -4.516 2.767 -3.314 1.00 0.00 N ATOM 317 CA TYR A 25 -5.547 1.904 -3.889 1.00 0.00 C ATOM 318 C TYR A 25 -5.260 1.567 -5.356 1.00 0.00 C ATOM 319 O TYR A 25 -4.956 2.451 -6.158 1.00 0.00 O ATOM 320 CB TYR A 25 -6.904 2.611 -3.768 1.00 0.00 C ATOM 321 CG TYR A 25 -8.048 1.910 -4.467 1.00 0.00 C ATOM 322 CD1 TYR A 25 -8.558 0.709 -3.988 1.00 0.00 C ATOM 323 CD2 TYR A 25 -8.624 2.461 -5.604 1.00 0.00 C ATOM 324 CE1 TYR A 25 -9.607 0.076 -4.629 1.00 0.00 C ATOM 325 CE2 TYR A 25 -9.672 1.834 -6.248 1.00 0.00 C ATOM 326 CZ TYR A 25 -10.158 0.644 -5.759 1.00 0.00 C ATOM 327 OH TYR A 25 -11.202 0.017 -6.403 1.00 0.00 O ATOM 0 H TYR A 25 -4.890 3.498 -2.709 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.556 0.963 -3.339 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.151 2.715 -2.711 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -6.811 3.618 -4.174 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.129 0.264 -3.103 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.246 3.396 -5.991 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.993 -0.858 -4.247 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.108 2.276 -7.132 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.474 0.549 -7.180 1.00 0.00 H new ATOM 337 N PRO A 26 -5.345 0.275 -5.723 1.00 0.00 N ATOM 338 CA PRO A 26 -5.700 -0.810 -4.818 1.00 0.00 C ATOM 339 C PRO A 26 -4.493 -1.595 -4.296 1.00 0.00 C ATOM 340 O PRO A 26 -4.590 -2.798 -4.049 1.00 0.00 O ATOM 341 CB PRO A 26 -6.541 -1.693 -5.736 1.00 0.00 C ATOM 342 CG PRO A 26 -5.944 -1.513 -7.104 1.00 0.00 C ATOM 343 CD PRO A 26 -5.114 -0.244 -7.074 1.00 0.00 C ATOM 0 HA PRO A 26 -6.193 -0.455 -3.913 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.503 -2.736 -5.423 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.589 -1.393 -5.720 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.325 -2.370 -7.368 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.728 -1.441 -7.858 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.058 -0.449 -7.252 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.434 0.465 -7.838 1.00 0.00 H new ATOM 351 N LEU A 27 -3.363 -0.924 -4.139 1.00 0.00 N ATOM 352 CA LEU A 27 -2.150 -1.575 -3.659 1.00 0.00 C ATOM 353 C LEU A 27 -1.803 -1.159 -2.241 1.00 0.00 C ATOM 354 O LEU A 27 -2.004 -0.010 -1.841 1.00 0.00 O ATOM 355 CB LEU A 27 -0.979 -1.256 -4.584 1.00 0.00 C ATOM 356 CG LEU A 27 -1.030 -1.958 -5.932 1.00 0.00 C ATOM 357 CD1 LEU A 27 -0.125 -1.262 -6.935 1.00 0.00 C ATOM 358 CD2 LEU A 27 -0.630 -3.419 -5.783 1.00 0.00 C ATOM 0 H LEU A 27 -3.258 0.071 -4.336 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.339 -2.648 -3.658 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.947 -0.179 -4.750 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.051 -1.529 -4.082 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.053 -1.912 -6.304 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.176 -1.780 -7.892 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.450 -0.230 -7.063 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.902 -1.276 -6.570 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.671 -3.909 -6.756 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.384 -3.480 -5.389 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.316 -3.916 -5.097 1.00 0.00 H new ATOM 370 N CYS A 28 -1.266 -2.103 -1.489 1.00 0.00 N ATOM 371 CA CYS A 28 -0.864 -1.840 -0.120 1.00 0.00 C ATOM 372 C CYS A 28 0.568 -1.315 -0.083 1.00 0.00 C ATOM 373 O CYS A 28 1.478 -1.910 -0.657 1.00 0.00 O ATOM 374 CB CYS A 28 -0.992 -3.105 0.723 1.00 0.00 C ATOM 375 SG CYS A 28 -2.710 -3.668 0.929 1.00 0.00 S ATOM 0 H CYS A 28 -1.098 -3.059 -1.804 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.523 -1.080 0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.410 -3.902 0.260 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.557 -2.923 1.706 1.00 0.00 H new ATOM 380 N ALA A 29 0.752 -0.184 0.579 1.00 0.00 N ATOM 381 CA ALA A 29 2.055 0.441 0.683 1.00 0.00 C ATOM 382 C ALA A 29 2.563 0.415 2.116 1.00 0.00 C ATOM 383 O ALA A 29 1.816 0.693 3.057 1.00 0.00 O ATOM 384 CB ALA A 29 1.984 1.873 0.182 1.00 0.00 C ATOM 0 H ALA A 29 0.006 0.322 1.056 1.00 0.00 H new ATOM 0 HA ALA A 29 2.754 -0.123 0.066 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.967 2.336 0.263 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.666 1.878 -0.860 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.268 2.434 0.783 1.00 0.00 H new ATOM 390 N LYS A 30 3.838 0.092 2.273 1.00 0.00 N ATOM 391 CA LYS A 30 4.465 0.043 3.583 1.00 0.00 C ATOM 392 C LYS A 30 4.830 1.451 4.013 1.00 0.00 C ATOM 393 O LYS A 30 5.971 1.886 3.849 1.00 0.00 O ATOM 394 CB LYS A 30 5.706 -0.856 3.553 1.00 0.00 C ATOM 395 CG LYS A 30 6.300 -1.146 4.922 1.00 0.00 C ATOM 396 CD LYS A 30 5.229 -1.558 5.915 1.00 0.00 C ATOM 397 CE LYS A 30 5.821 -2.265 7.120 1.00 0.00 C ATOM 398 NZ LYS A 30 6.214 -3.663 6.796 1.00 0.00 N ATOM 0 H LYS A 30 4.462 -0.142 1.501 1.00 0.00 H new ATOM 0 HA LYS A 30 3.766 -0.381 4.303 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.445 -1.800 3.075 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.467 -0.384 2.932 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.044 -1.938 4.837 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.818 -0.261 5.290 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.680 -0.676 6.244 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.511 -2.215 5.424 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.692 -1.714 7.474 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.095 -2.270 7.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.163 -3.854 7.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.532 -4.323 7.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.222 -3.791 5.764 1.00 0.00 H new ATOM 412 N ASN A 31 3.829 2.163 4.516 1.00 0.00 N ATOM 413 CA ASN A 31 3.984 3.548 4.942 1.00 0.00 C ATOM 414 C ASN A 31 4.457 4.381 3.754 1.00 0.00 C ATOM 415 O ASN A 31 5.285 5.278 3.879 1.00 0.00 O ATOM 416 CB ASN A 31 4.965 3.661 6.121 1.00 0.00 C ATOM 417 CG ASN A 31 4.703 4.880 6.994 1.00 0.00 C ATOM 418 OD1 ASN A 31 4.440 4.645 8.270 1.00 0.00 O flip ATOM 419 ND2 ASN A 31 4.737 6.017 6.533 1.00 0.00 N flip ATOM 0 H ASN A 31 2.886 1.796 4.640 1.00 0.00 H new ATOM 0 HA ASN A 31 3.023 3.926 5.290 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.896 2.761 6.732 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.984 3.708 5.736 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.943 6.161 5.544 1.00 0.00 H new ATOM 0 HD22 ASN A 31 4.559 6.818 7.139 1.00 0.00 H new TER 426 ASN A 31