USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 164 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 Single : A 2 LYS NZ :NH3+ -124:sc= 1.15 (180deg=-0.34) USER MOD Single : A 6 LYS NZ :NH3+ -151:sc= 0.00651 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.988 F(o=-1.5,f=-0.99) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -71:sc= 0.507 USER MOD Single : A 24 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.115) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -4.739 -7.390 2.677 1.00 0.00 N ATOM 12 CA LYS A 2 -4.920 -6.211 1.827 1.00 0.00 C ATOM 13 C LYS A 2 -4.372 -6.635 0.484 1.00 0.00 C ATOM 14 O LYS A 2 -3.599 -7.576 0.485 1.00 0.00 O ATOM 15 CB LYS A 2 -4.101 -5.027 2.426 1.00 0.00 C ATOM 16 CG LYS A 2 -4.941 -3.813 2.902 1.00 0.00 C ATOM 17 CD LYS A 2 -5.475 -2.943 1.731 1.00 0.00 C ATOM 18 CE LYS A 2 -4.403 -1.994 1.114 1.00 0.00 C ATOM 19 NZ LYS A 2 -4.307 -0.709 1.849 1.00 0.00 N ATOM 0 HA LYS A 2 -5.955 -5.877 1.749 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.520 -5.399 3.270 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.389 -4.683 1.676 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.783 -4.172 3.494 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.331 -3.192 3.559 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.860 -3.598 0.950 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.314 -2.345 2.088 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.432 -2.490 1.123 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.651 -1.797 0.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.457 0.081 1.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.032 -0.680 2.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.364 -0.625 2.280 1.00 0.00 H new ATOM 33 N ALA A 3 -4.736 -5.996 -0.653 1.00 0.00 N ATOM 34 CA ALA A 3 -4.307 -6.473 -1.966 1.00 0.00 C ATOM 35 C ALA A 3 -3.550 -5.363 -2.659 1.00 0.00 C ATOM 36 O ALA A 3 -4.076 -4.265 -2.755 1.00 0.00 O ATOM 37 CB ALA A 3 -5.491 -6.982 -2.824 1.00 0.00 C ATOM 0 H ALA A 3 -5.319 -5.159 -0.676 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.651 -7.333 -1.832 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.120 -7.325 -3.790 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.984 -7.808 -2.311 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.204 -6.172 -2.977 1.00 0.00 H new ATOM 43 N ALA A 4 -2.311 -5.628 -3.131 1.00 0.00 N ATOM 44 CA ALA A 4 -1.523 -4.599 -3.793 1.00 0.00 C ATOM 45 C ALA A 4 -2.347 -3.956 -4.886 1.00 0.00 C ATOM 46 O ALA A 4 -3.035 -4.682 -5.585 1.00 0.00 O ATOM 47 CB ALA A 4 -0.247 -5.179 -4.457 1.00 0.00 C ATOM 0 H ALA A 4 -1.852 -6.536 -3.061 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.233 -3.878 -3.028 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.310 -4.375 -4.939 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.378 -5.648 -3.697 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.530 -5.922 -5.203 1.00 0.00 H new ATOM 53 N GLY A 5 -2.313 -2.607 -5.009 1.00 0.00 N ATOM 54 CA GLY A 5 -3.208 -1.896 -5.918 1.00 0.00 C ATOM 55 C GLY A 5 -4.242 -1.059 -5.192 1.00 0.00 C ATOM 56 O GLY A 5 -4.923 -0.317 -5.882 1.00 0.00 O ATOM 0 H GLY A 5 -1.676 -2.004 -4.489 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.619 -1.251 -6.570 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.716 -2.617 -6.558 1.00 0.00 H new ATOM 60 N LYS A 6 -4.394 -1.157 -3.845 1.00 0.00 N ATOM 61 CA LYS A 6 -5.475 -0.461 -3.136 1.00 0.00 C ATOM 62 C LYS A 6 -4.929 0.652 -2.258 1.00 0.00 C ATOM 63 O LYS A 6 -3.732 0.649 -2.018 1.00 0.00 O ATOM 64 CB LYS A 6 -6.272 -1.500 -2.284 1.00 0.00 C ATOM 65 CG LYS A 6 -7.577 -2.036 -2.952 1.00 0.00 C ATOM 66 CD LYS A 6 -7.450 -3.454 -3.581 1.00 0.00 C ATOM 67 CE LYS A 6 -6.535 -3.585 -4.830 1.00 0.00 C ATOM 68 NZ LYS A 6 -7.045 -2.849 -6.010 1.00 0.00 N ATOM 0 H LYS A 6 -3.783 -1.708 -3.243 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.141 0.001 -3.865 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.620 -2.345 -2.065 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.532 -1.042 -1.329 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.370 -2.055 -2.205 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.886 -1.336 -3.728 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.078 -4.134 -2.814 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.448 -3.796 -3.854 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.540 -3.216 -4.583 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.430 -4.639 -5.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.729 -3.325 -6.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.084 -2.829 -5.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.680 -1.875 -5.996 1.00 0.00 H new ATOM 82 N PRO A 7 -5.743 1.644 -1.784 1.00 0.00 N ATOM 83 CA PRO A 7 -5.189 2.824 -1.129 1.00 0.00 C ATOM 84 C PRO A 7 -4.224 2.602 0.021 1.00 0.00 C ATOM 85 O PRO A 7 -4.576 1.867 0.928 1.00 0.00 O ATOM 86 CB PRO A 7 -6.470 3.592 -0.705 1.00 0.00 C ATOM 87 CG PRO A 7 -7.591 2.535 -0.827 1.00 0.00 C ATOM 88 CD PRO A 7 -7.176 1.683 -2.045 1.00 0.00 C ATOM 0 HA PRO A 7 -4.526 3.361 -1.807 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.389 3.974 0.313 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.656 4.449 -1.353 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.667 1.929 0.076 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.564 3.002 -0.980 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.635 0.694 -2.049 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.423 2.153 -2.997 1.00 0.00 H new ATOM 96 N CYS A 8 -3.017 3.224 -0.030 1.00 0.00 N ATOM 97 CA CYS A 8 -1.973 3.052 0.985 1.00 0.00 C ATOM 98 C CYS A 8 -1.366 4.350 1.453 1.00 0.00 C ATOM 99 O CYS A 8 -1.357 5.284 0.666 1.00 0.00 O ATOM 100 CB CYS A 8 -0.807 2.150 0.547 1.00 0.00 C ATOM 101 SG CYS A 8 0.191 2.975 -0.729 1.00 0.00 S ATOM 0 H CYS A 8 -2.751 3.858 -0.783 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.520 2.574 1.798 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.182 1.910 1.407 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.194 1.207 0.161 1.00 0.00 H new ATOM 106 N SER A 9 -0.859 4.416 2.706 1.00 0.00 N ATOM 107 CA SER A 9 -0.129 5.600 3.157 1.00 0.00 C ATOM 108 C SER A 9 1.200 5.128 3.717 1.00 0.00 C ATOM 109 O SER A 9 1.175 4.483 4.752 1.00 0.00 O ATOM 110 CB SER A 9 -0.962 6.301 4.263 1.00 0.00 C ATOM 111 OG SER A 9 -2.243 6.707 3.754 1.00 0.00 O ATOM 0 H SER A 9 -0.944 3.675 3.402 1.00 0.00 H new ATOM 0 HA SER A 9 0.040 6.305 2.343 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.098 5.624 5.106 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.421 7.171 4.636 1.00 0.00 H new ATOM 0 HG SER A 9 -2.754 7.145 4.466 1.00 0.00 H new ATOM 117 N ARG A 10 2.360 5.431 3.076 1.00 0.00 N ATOM 118 CA ARG A 10 3.650 4.887 3.529 1.00 0.00 C ATOM 119 C ARG A 10 3.927 5.145 4.999 1.00 0.00 C ATOM 120 O ARG A 10 4.763 4.449 5.553 1.00 0.00 O ATOM 121 CB ARG A 10 4.834 5.475 2.696 1.00 0.00 C ATOM 122 CG ARG A 10 6.124 4.608 2.756 1.00 0.00 C ATOM 123 CD ARG A 10 7.344 5.263 2.050 1.00 0.00 C ATOM 124 NE ARG A 10 7.039 5.641 0.665 1.00 0.00 N ATOM 125 CZ ARG A 10 6.768 6.861 0.243 1.00 0.00 C ATOM 126 NH1 ARG A 10 6.673 7.918 1.021 1.00 0.00 N ATOM 127 NH2 ARG A 10 6.579 7.041 -1.047 1.00 0.00 N ATOM 0 H ARG A 10 2.420 6.039 2.259 1.00 0.00 H new ATOM 0 HA ARG A 10 3.575 3.810 3.379 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.522 5.576 1.657 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.062 6.477 3.060 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.377 4.418 3.799 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.924 3.641 2.295 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.654 6.147 2.607 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.184 4.569 2.060 1.00 0.00 H new ATOM 0 HE ARG A 10 7.036 4.896 -0.031 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.813 7.825 2.027 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.460 8.830 0.618 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.644 6.250 -1.687 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.368 7.972 -1.406 1.00 0.00 H new ATOM 141 N ILE A 11 3.226 6.079 5.682 1.00 0.00 N ATOM 142 CA ILE A 11 3.461 6.288 7.108 1.00 0.00 C ATOM 143 C ILE A 11 2.621 5.264 7.844 1.00 0.00 C ATOM 144 O ILE A 11 3.096 4.771 8.855 1.00 0.00 O ATOM 145 CB ILE A 11 3.194 7.750 7.604 1.00 0.00 C ATOM 146 CG1 ILE A 11 1.770 8.299 7.273 1.00 0.00 C ATOM 147 CG2 ILE A 11 4.306 8.693 7.063 1.00 0.00 C ATOM 148 CD1 ILE A 11 1.383 9.577 8.068 1.00 0.00 C ATOM 0 H ILE A 11 2.512 6.681 5.271 1.00 0.00 H new ATOM 0 HA ILE A 11 4.522 6.151 7.317 1.00 0.00 H new ATOM 0 HB ILE A 11 3.227 7.719 8.693 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.715 8.517 6.206 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.035 7.520 7.478 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.120 9.710 7.408 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.277 8.358 7.428 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.301 8.673 5.973 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.381 9.894 7.781 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.403 9.361 9.136 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.093 10.373 7.845 1.00 0.00 H new ATOM 160 N ALA A 12 1.396 4.924 7.375 1.00 0.00 N ATOM 161 CA ALA A 12 0.574 3.906 8.030 1.00 0.00 C ATOM 162 C ALA A 12 0.145 2.836 7.042 1.00 0.00 C ATOM 163 O ALA A 12 -1.006 2.886 6.640 1.00 0.00 O ATOM 164 CB ALA A 12 -0.624 4.691 8.626 1.00 0.00 C ATOM 0 H ALA A 12 0.967 5.343 6.550 1.00 0.00 H new ATOM 0 HA ALA A 12 1.111 3.364 8.808 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.294 4.000 9.138 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.256 5.432 9.336 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.165 5.193 7.824 1.00 0.00 H new ATOM 170 N TYR A 13 1.021 1.878 6.630 1.00 0.00 N ATOM 171 CA TYR A 13 0.622 0.840 5.662 1.00 0.00 C ATOM 172 C TYR A 13 0.929 -0.569 6.140 1.00 0.00 C ATOM 173 O TYR A 13 2.067 -0.769 6.534 1.00 0.00 O ATOM 174 CB TYR A 13 1.279 1.101 4.274 1.00 0.00 C ATOM 175 CG TYR A 13 2.596 0.335 4.064 1.00 0.00 C ATOM 176 CD1 TYR A 13 3.768 0.690 4.741 1.00 0.00 C ATOM 177 CD2 TYR A 13 2.636 -0.741 3.175 1.00 0.00 C ATOM 178 CE1 TYR A 13 4.936 -0.060 4.568 1.00 0.00 C ATOM 179 CE2 TYR A 13 3.813 -1.462 2.960 1.00 0.00 C ATOM 180 CZ TYR A 13 4.970 -1.129 3.670 1.00 0.00 C ATOM 181 OH TYR A 13 6.157 -1.850 3.504 1.00 0.00 O ATOM 0 H TYR A 13 1.987 1.810 6.951 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.462 0.908 5.565 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.576 0.820 3.490 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.468 2.169 4.166 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.771 1.546 5.399 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.739 -1.021 2.643 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.821 0.190 5.135 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.829 -2.274 2.248 1.00 0.00 H new ATOM 0 HH TYR A 13 6.018 -2.563 2.846 1.00 0.00 H new ATOM 191 N ASN A 14 -0.015 -1.550 6.136 1.00 0.00 N ATOM 192 CA ASN A 14 0.320 -2.956 6.410 1.00 0.00 C ATOM 193 C ASN A 14 -0.130 -3.875 5.287 1.00 0.00 C ATOM 194 O ASN A 14 -0.904 -4.771 5.580 1.00 0.00 O ATOM 195 CB ASN A 14 -0.252 -3.338 7.805 1.00 0.00 C ATOM 196 CG ASN A 14 -1.758 -3.478 7.799 1.00 0.00 C ATOM 197 OD1 ASN A 14 -2.310 -4.713 7.727 1.00 0.00 O flip ATOM 198 ND2 ASN A 14 -2.442 -2.468 7.846 1.00 0.00 N flip ATOM 0 H ASN A 14 -1.003 -1.384 5.946 1.00 0.00 H new ATOM 0 HA ASN A 14 1.402 -3.084 6.445 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.195 -4.277 8.132 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.035 -2.578 8.532 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.996 -1.552 7.900 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.459 -2.540 7.832 1.00 0.00 H new ATOM 205 N CYS A 15 0.284 -3.733 4.002 1.00 0.00 N ATOM 206 CA CYS A 15 -0.414 -4.455 2.926 1.00 0.00 C ATOM 207 C CYS A 15 0.207 -5.797 2.628 1.00 0.00 C ATOM 208 O CYS A 15 1.318 -6.002 3.090 1.00 0.00 O ATOM 209 CB CYS A 15 -0.651 -3.556 1.682 1.00 0.00 C ATOM 210 SG CYS A 15 0.821 -3.015 0.768 1.00 0.00 S ATOM 0 H CYS A 15 1.065 -3.150 3.701 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.412 -4.700 3.290 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.300 -4.096 0.992 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.196 -2.668 2.004 1.00 0.00 H new ATOM 215 N CYS A 16 -0.496 -6.730 1.924 1.00 0.00 N ATOM 216 CA CYS A 16 -0.011 -8.117 1.903 1.00 0.00 C ATOM 217 C CYS A 16 1.393 -8.104 1.352 1.00 0.00 C ATOM 218 O CYS A 16 2.310 -8.388 2.108 1.00 0.00 O ATOM 219 CB CYS A 16 -0.827 -9.170 1.081 1.00 0.00 C ATOM 220 SG CYS A 16 -1.548 -10.534 2.071 1.00 0.00 S ATOM 0 H CYS A 16 -1.350 -6.551 1.396 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.105 -8.447 2.937 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.633 -8.655 0.558 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.175 -9.599 0.320 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.201 -11.340 1.288 1.00 0.00 H new ATOM 225 N THR A 17 1.558 -7.797 0.042 1.00 0.00 N ATOM 226 CA THR A 17 2.888 -7.766 -0.558 1.00 0.00 C ATOM 227 C THR A 17 3.084 -6.456 -1.284 1.00 0.00 C ATOM 228 O THR A 17 2.154 -6.072 -1.974 1.00 0.00 O ATOM 229 CB THR A 17 3.103 -9.009 -1.472 1.00 0.00 C ATOM 230 OG1 THR A 17 4.503 -9.251 -1.685 1.00 0.00 O ATOM 231 CG2 THR A 17 2.361 -8.921 -2.834 1.00 0.00 C ATOM 0 H THR A 17 0.795 -7.574 -0.597 1.00 0.00 H new ATOM 0 HA THR A 17 3.650 -7.823 0.219 1.00 0.00 H new ATOM 0 HB THR A 17 2.663 -9.850 -0.935 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.615 -10.037 -2.260 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.558 -9.822 -3.415 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.289 -8.830 -2.659 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.714 -8.049 -3.385 1.00 0.00 H new ATOM 239 N GLY A 18 4.251 -5.773 -1.175 1.00 0.00 N ATOM 240 CA GLY A 18 4.562 -4.666 -2.073 1.00 0.00 C ATOM 241 C GLY A 18 5.077 -3.429 -1.372 1.00 0.00 C ATOM 242 O GLY A 18 5.565 -3.529 -0.258 1.00 0.00 O ATOM 0 H GLY A 18 4.972 -5.975 -0.482 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.307 -4.997 -2.797 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.665 -4.405 -2.635 1.00 0.00 H new ATOM 246 N SER A 19 4.973 -2.269 -2.068 1.00 0.00 N ATOM 247 CA SER A 19 5.546 -1.001 -1.617 1.00 0.00 C ATOM 248 C SER A 19 4.496 0.084 -1.656 1.00 0.00 C ATOM 249 O SER A 19 3.728 0.058 -2.605 1.00 0.00 O ATOM 250 CB SER A 19 6.737 -0.603 -2.522 1.00 0.00 C ATOM 251 OG SER A 19 7.701 -1.668 -2.498 1.00 0.00 O ATOM 0 H SER A 19 4.484 -2.200 -2.961 1.00 0.00 H new ATOM 0 HA SER A 19 5.900 -1.122 -0.593 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.395 -0.424 -3.541 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.188 0.325 -2.169 1.00 0.00 H new ATOM 0 HG SER A 19 8.462 -1.433 -3.068 1.00 0.00 H new ATOM 257 N CYS A 20 4.414 1.028 -0.687 1.00 0.00 N ATOM 258 CA CYS A 20 3.389 2.059 -0.796 1.00 0.00 C ATOM 259 C CYS A 20 3.959 3.181 -1.637 1.00 0.00 C ATOM 260 O CYS A 20 4.932 3.797 -1.229 1.00 0.00 O ATOM 261 CB CYS A 20 2.924 2.608 0.575 1.00 0.00 C ATOM 262 SG CYS A 20 1.648 3.900 0.339 1.00 0.00 S ATOM 0 H CYS A 20 5.017 1.087 0.133 1.00 0.00 H new ATOM 0 HA CYS A 20 2.504 1.618 -1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.523 1.797 1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.775 3.021 1.117 1.00 0.00 H new ATOM 267 N ARG A 21 3.329 3.434 -2.812 1.00 0.00 N ATOM 268 CA ARG A 21 3.713 4.505 -3.730 1.00 0.00 C ATOM 269 C ARG A 21 2.571 5.485 -3.704 1.00 0.00 C ATOM 270 O ARG A 21 1.508 5.065 -3.284 1.00 0.00 O ATOM 271 CB ARG A 21 4.060 4.168 -5.210 1.00 0.00 C ATOM 272 CG ARG A 21 2.844 3.852 -6.134 1.00 0.00 C ATOM 273 CD ARG A 21 3.206 3.999 -7.639 1.00 0.00 C ATOM 274 NE ARG A 21 3.529 5.395 -7.977 1.00 0.00 N ATOM 275 CZ ARG A 21 2.640 6.339 -8.227 1.00 0.00 C ATOM 276 NH1 ARG A 21 1.341 6.145 -8.192 1.00 0.00 N ATOM 277 NH2 ARG A 21 3.067 7.547 -8.529 1.00 0.00 N ATOM 0 H ARG A 21 2.533 2.887 -3.140 1.00 0.00 H new ATOM 0 HA ARG A 21 4.674 4.864 -3.362 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.608 5.008 -5.636 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.733 3.311 -5.220 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.496 2.837 -5.942 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.020 4.523 -5.892 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.056 3.359 -7.875 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.371 3.658 -8.251 1.00 0.00 H new ATOM 0 HE ARG A 21 4.515 5.653 -8.021 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.969 5.224 -7.962 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.705 6.916 -8.395 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.068 7.740 -8.566 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.397 8.290 -8.726 1.00 0.00 H new ATOM 291 N SER A 22 2.794 6.759 -4.089 1.00 0.00 N ATOM 292 CA SER A 22 1.839 7.848 -3.879 1.00 0.00 C ATOM 293 C SER A 22 0.387 7.453 -4.072 1.00 0.00 C ATOM 294 O SER A 22 -0.224 7.768 -5.081 1.00 0.00 O ATOM 295 CB SER A 22 2.170 8.955 -4.928 1.00 0.00 C ATOM 296 OG SER A 22 1.189 10.005 -4.941 1.00 0.00 O ATOM 0 H SER A 22 3.651 7.055 -4.557 1.00 0.00 H new ATOM 0 HA SER A 22 1.941 8.172 -2.843 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.150 9.379 -4.709 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.232 8.506 -5.919 1.00 0.00 H new ATOM 0 HG SER A 22 0.353 9.667 -5.325 1.00 0.00 H new ATOM 302 N GLY A 23 -0.170 6.748 -3.056 1.00 0.00 N ATOM 303 CA GLY A 23 -1.580 6.384 -3.056 1.00 0.00 C ATOM 304 C GLY A 23 -1.855 4.916 -3.288 1.00 0.00 C ATOM 305 O GLY A 23 -2.966 4.527 -2.978 1.00 0.00 O ATOM 0 H GLY A 23 0.346 6.429 -2.236 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.016 6.674 -2.100 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.090 6.961 -3.827 1.00 0.00 H new ATOM 309 N LYS A 24 -0.935 4.097 -3.849 1.00 0.00 N ATOM 310 CA LYS A 24 -1.264 2.720 -4.238 1.00 0.00 C ATOM 311 C LYS A 24 -0.377 1.713 -3.529 1.00 0.00 C ATOM 312 O LYS A 24 0.791 2.039 -3.391 1.00 0.00 O ATOM 313 CB LYS A 24 -1.020 2.677 -5.770 1.00 0.00 C ATOM 314 CG LYS A 24 -1.394 1.318 -6.416 1.00 0.00 C ATOM 315 CD LYS A 24 -0.923 1.173 -7.895 1.00 0.00 C ATOM 316 CE LYS A 24 -1.933 1.669 -8.971 1.00 0.00 C ATOM 317 NZ LYS A 24 -2.232 3.118 -8.932 1.00 0.00 N ATOM 0 H LYS A 24 0.030 4.369 -4.038 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.287 2.459 -3.968 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.600 3.468 -6.245 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.031 2.888 -5.969 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.957 0.513 -5.825 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.476 1.193 -6.375 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.010 1.723 -8.017 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.701 0.123 -8.086 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.540 1.422 -9.957 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.866 1.118 -8.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.803 3.377 -9.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.762 3.340 -8.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.342 3.656 -8.942 1.00 0.00 H new ATOM 331 N CYS A 25 -0.865 0.513 -3.099 1.00 0.00 N ATOM 332 CA CYS A 25 -0.002 -0.437 -2.376 1.00 0.00 C ATOM 333 C CYS A 25 0.571 -1.468 -3.314 1.00 0.00 C ATOM 334 O CYS A 25 0.244 -1.511 -4.486 1.00 0.00 O ATOM 335 CB CYS A 25 -0.703 -1.189 -1.199 1.00 0.00 C ATOM 336 SG CYS A 25 0.346 -1.093 0.304 1.00 0.00 S ATOM 0 H CYS A 25 -1.825 0.197 -3.240 1.00 0.00 H new ATOM 0 HA CYS A 25 0.781 0.186 -1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.680 -0.747 -1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.873 -2.231 -1.470 1.00 0.00 H new