USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=5 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 1 GLU N :NH3+ -171:sc= -0.143 (180deg=-0.252) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0.095) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.16 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 4:sc= 0.509! USER MOD Single : A 20 LYS NZ :NH3+ 150:sc= -0.496 (180deg=-1.72!) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.166 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.213 14.108 4.194 1.00 0.00 N ATOM 2 CA GLU A 1 -5.476 12.906 3.360 1.00 0.00 C ATOM 3 C GLU A 1 -4.324 11.909 3.451 1.00 0.00 C ATOM 4 O GLU A 1 -4.483 10.733 3.118 1.00 0.00 O ATOM 5 CB GLU A 1 -5.675 13.352 1.911 1.00 0.00 C ATOM 6 CG GLU A 1 -6.864 12.693 1.231 1.00 0.00 C ATOM 7 CD GLU A 1 -6.605 11.241 0.880 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.557 10.958 0.261 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.449 10.387 1.223 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.070 14.696 4.236 1.00 0.00 H new ATOM 0 H2 GLU A 1 -4.949 13.812 5.155 1.00 0.00 H new ATOM 0 H3 GLU A 1 -4.436 14.658 3.775 1.00 0.00 H new ATOM 0 HA GLU A 1 -6.373 12.406 3.726 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.807 14.434 1.887 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.772 13.128 1.343 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.733 12.755 1.886 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.110 13.244 0.323 1.00 0.00 H new ATOM 18 N ASN A 2 -3.169 12.388 3.904 1.00 0.00 N ATOM 19 CA ASN A 2 -1.985 11.545 4.042 1.00 0.00 C ATOM 20 C ASN A 2 -1.607 10.905 2.710 1.00 0.00 C ATOM 21 O ASN A 2 -2.078 9.818 2.375 1.00 0.00 O ATOM 22 CB ASN A 2 -2.222 10.459 5.094 1.00 0.00 C ATOM 23 CG ASN A 2 -1.428 10.696 6.363 1.00 0.00 C ATOM 24 OD1 ASN A 2 -0.252 10.342 6.449 1.00 0.00 O ATOM 25 ND2 ASN A 2 -2.069 11.300 7.356 1.00 0.00 N ATOM 0 H ASN A 2 -3.027 13.359 4.183 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.159 12.179 4.364 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.284 10.418 5.336 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.953 9.489 4.677 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -1.586 11.488 8.235 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.044 11.576 7.240 1.00 0.00 H new ATOM 32 N PHE A 3 -0.748 11.585 1.957 1.00 0.00 N ATOM 33 CA PHE A 3 -0.302 11.082 0.664 1.00 0.00 C ATOM 34 C PHE A 3 0.909 10.171 0.827 1.00 0.00 C ATOM 35 O PHE A 3 1.538 9.775 -0.155 1.00 0.00 O ATOM 36 CB PHE A 3 0.039 12.244 -0.270 1.00 0.00 C ATOM 37 CG PHE A 3 -1.168 12.951 -0.813 1.00 0.00 C ATOM 38 CD1 PHE A 3 -1.722 14.023 -0.133 1.00 0.00 C ATOM 39 CD2 PHE A 3 -1.750 12.544 -2.003 1.00 0.00 C ATOM 40 CE1 PHE A 3 -2.836 14.676 -0.631 1.00 0.00 C ATOM 41 CE2 PHE A 3 -2.861 13.192 -2.505 1.00 0.00 C ATOM 42 CZ PHE A 3 -3.405 14.259 -1.817 1.00 0.00 C ATOM 0 H PHE A 3 -0.347 12.485 2.221 1.00 0.00 H new ATOM 0 HA PHE A 3 -1.115 10.503 0.226 1.00 0.00 H new ATOM 0 HB2 PHE A 3 0.659 12.961 0.267 1.00 0.00 H new ATOM 0 HB3 PHE A 3 0.635 11.868 -1.102 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -1.280 14.353 0.796 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -1.329 11.710 -2.544 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.259 15.511 -0.092 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.304 12.865 -3.434 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.275 14.767 -2.207 1.00 0.00 H new ATOM 52 N VAL A 4 1.231 9.845 2.075 1.00 0.00 N ATOM 53 CA VAL A 4 2.367 8.982 2.372 1.00 0.00 C ATOM 54 C VAL A 4 2.073 8.084 3.570 1.00 0.00 C ATOM 55 O VAL A 4 1.675 8.560 4.634 1.00 0.00 O ATOM 56 CB VAL A 4 3.641 9.808 2.652 1.00 0.00 C ATOM 57 CG1 VAL A 4 3.340 10.948 3.613 1.00 0.00 C ATOM 58 CG2 VAL A 4 4.755 8.922 3.194 1.00 0.00 C ATOM 0 H VAL A 4 0.720 10.166 2.897 1.00 0.00 H new ATOM 0 HA VAL A 4 2.537 8.361 1.493 1.00 0.00 H new ATOM 0 HB VAL A 4 3.982 10.237 1.710 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.250 11.518 3.798 1.00 0.00 H new ATOM 0 HG12 VAL A 4 2.585 11.602 3.177 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.969 10.542 4.554 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.642 9.527 3.383 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.429 8.455 4.124 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.993 8.149 2.464 1.00 0.00 H new ATOM 68 N GLY A 5 2.268 6.781 3.388 1.00 0.00 N ATOM 69 CA GLY A 5 2.020 5.834 4.458 1.00 0.00 C ATOM 70 C GLY A 5 2.794 4.543 4.280 1.00 0.00 C ATOM 71 O GLY A 5 3.807 4.511 3.582 1.00 0.00 O ATOM 0 H GLY A 5 2.594 6.364 2.516 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.291 6.288 5.411 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.954 5.612 4.503 1.00 0.00 H new ATOM 75 N GLY A 6 2.316 3.477 4.915 1.00 0.00 N ATOM 76 CA GLY A 6 2.982 2.192 4.812 1.00 0.00 C ATOM 77 C GLY A 6 2.017 1.025 4.897 1.00 0.00 C ATOM 78 O GLY A 6 1.543 0.680 5.979 1.00 0.00 O ATOM 0 H GLY A 6 1.480 3.481 5.499 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.523 2.143 3.867 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.721 2.106 5.608 1.00 0.00 H new ATOM 82 N CYS A 7 1.726 0.416 3.751 1.00 0.00 N ATOM 83 CA CYS A 7 0.814 -0.721 3.696 1.00 0.00 C ATOM 84 C CYS A 7 1.569 -2.032 3.896 1.00 0.00 C ATOM 85 O CYS A 7 2.777 -2.105 3.667 1.00 0.00 O ATOM 86 CB CYS A 7 0.072 -0.742 2.359 1.00 0.00 C ATOM 87 SG CYS A 7 -0.135 0.900 1.596 1.00 0.00 S ATOM 0 H CYS A 7 2.109 0.692 2.847 1.00 0.00 H new ATOM 0 HA CYS A 7 0.088 -0.614 4.502 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.612 -1.387 1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.911 -1.188 2.509 1.00 0.00 H new ATOM 92 N ALA A 8 0.849 -3.065 4.322 1.00 0.00 N ATOM 93 CA ALA A 8 1.450 -4.375 4.552 1.00 0.00 C ATOM 94 C ALA A 8 1.816 -5.048 3.236 1.00 0.00 C ATOM 95 O ALA A 8 1.562 -4.511 2.159 1.00 0.00 O ATOM 96 CB ALA A 8 0.502 -5.254 5.354 1.00 0.00 C ATOM 0 H ALA A 8 -0.152 -3.021 4.515 1.00 0.00 H new ATOM 0 HA ALA A 8 2.368 -4.234 5.123 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.961 -6.229 5.519 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.294 -4.783 6.315 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.430 -5.381 4.803 1.00 0.00 H new ATOM 102 N THR A 9 2.418 -6.228 3.334 1.00 0.00 N ATOM 103 CA THR A 9 2.822 -6.982 2.152 1.00 0.00 C ATOM 104 C THR A 9 1.639 -7.205 1.216 1.00 0.00 C ATOM 105 O THR A 9 1.693 -6.851 0.038 1.00 0.00 O ATOM 106 CB THR A 9 3.424 -8.347 2.534 1.00 0.00 C ATOM 107 OG1 THR A 9 3.570 -8.438 3.956 1.00 0.00 O ATOM 108 CG2 THR A 9 4.777 -8.546 1.868 1.00 0.00 C ATOM 0 H THR A 9 2.637 -6.684 4.220 1.00 0.00 H new ATOM 0 HA THR A 9 3.582 -6.390 1.642 1.00 0.00 H new ATOM 0 HB THR A 9 2.747 -9.128 2.188 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.952 -9.310 4.191 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.183 -9.517 2.152 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.659 -8.505 0.785 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.460 -7.759 2.189 1.00 0.00 H new ATOM 116 N GLY A 10 0.568 -7.783 1.750 1.00 0.00 N ATOM 117 CA GLY A 10 -0.616 -8.033 0.951 1.00 0.00 C ATOM 118 C GLY A 10 -1.493 -6.803 0.833 1.00 0.00 C ATOM 119 O GLY A 10 -2.566 -6.849 0.229 1.00 0.00 O ATOM 0 H GLY A 10 0.500 -8.083 2.723 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.318 -8.363 -0.044 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.189 -8.845 1.397 1.00 0.00 H new ATOM 123 N PHE A 11 -1.032 -5.700 1.414 1.00 0.00 N ATOM 124 CA PHE A 11 -1.771 -4.444 1.382 1.00 0.00 C ATOM 125 C PHE A 11 -1.134 -3.464 0.401 1.00 0.00 C ATOM 126 O PHE A 11 0.047 -3.136 0.518 1.00 0.00 O ATOM 127 CB PHE A 11 -1.822 -3.827 2.782 1.00 0.00 C ATOM 128 CG PHE A 11 -2.844 -4.459 3.686 1.00 0.00 C ATOM 129 CD1 PHE A 11 -2.864 -5.832 3.885 1.00 0.00 C ATOM 130 CD2 PHE A 11 -3.782 -3.679 4.342 1.00 0.00 C ATOM 131 CE1 PHE A 11 -3.801 -6.413 4.718 1.00 0.00 C ATOM 132 CE2 PHE A 11 -4.722 -4.254 5.176 1.00 0.00 C ATOM 133 CZ PHE A 11 -4.732 -5.623 5.365 1.00 0.00 C ATOM 0 H PHE A 11 -0.145 -5.651 1.915 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.787 -4.653 1.047 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.838 -3.914 3.244 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.039 -2.762 2.692 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.138 -6.454 3.383 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.779 -2.608 4.200 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.806 -7.483 4.863 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.449 -3.634 5.680 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.466 -6.074 6.017 1.00 0.00 H new ATOM 143 N LYS A 12 -1.921 -2.998 -0.563 1.00 0.00 N ATOM 144 CA LYS A 12 -1.428 -2.055 -1.560 1.00 0.00 C ATOM 145 C LYS A 12 -2.031 -0.671 -1.344 1.00 0.00 C ATOM 146 O LYS A 12 -3.179 -0.543 -0.916 1.00 0.00 O ATOM 147 CB LYS A 12 -1.751 -2.549 -2.972 1.00 0.00 C ATOM 148 CG LYS A 12 -0.932 -1.867 -4.056 1.00 0.00 C ATOM 149 CD LYS A 12 -1.201 -2.474 -5.423 1.00 0.00 C ATOM 150 CE LYS A 12 -0.672 -1.589 -6.538 1.00 0.00 C ATOM 151 NZ LYS A 12 0.319 -2.302 -7.390 1.00 0.00 N ATOM 0 H LYS A 12 -2.901 -3.257 -0.675 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.346 -1.984 -1.449 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.579 -3.624 -3.020 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.810 -2.386 -3.172 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.168 -0.803 -4.076 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.129 -1.954 -3.821 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.734 -3.457 -5.484 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.273 -2.622 -5.552 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.503 -1.248 -7.156 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.209 -0.701 -6.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.656 -1.664 -8.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.124 -2.606 -6.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.130 -3.135 -7.821 1.00 0.00 H new ATOM 165 N ARG A 13 -1.249 0.362 -1.639 1.00 0.00 N ATOM 166 CA ARG A 13 -1.703 1.739 -1.475 1.00 0.00 C ATOM 167 C ARG A 13 -2.683 2.128 -2.576 1.00 0.00 C ATOM 168 O ARG A 13 -2.297 2.290 -3.735 1.00 0.00 O ATOM 169 CB ARG A 13 -0.508 2.693 -1.478 1.00 0.00 C ATOM 170 CG ARG A 13 -0.832 4.077 -0.941 1.00 0.00 C ATOM 171 CD ARG A 13 -1.204 5.036 -2.060 1.00 0.00 C ATOM 172 NE ARG A 13 -0.043 5.422 -2.858 1.00 0.00 N ATOM 173 CZ ARG A 13 0.869 6.302 -2.455 1.00 0.00 C ATOM 174 NH1 ARG A 13 0.756 6.886 -1.270 1.00 0.00 N ATOM 175 NH2 ARG A 13 1.897 6.598 -3.240 1.00 0.00 N ATOM 0 H ARG A 13 -0.297 0.272 -1.993 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.218 1.813 -0.517 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.294 2.259 -0.880 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.131 2.787 -2.497 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.655 4.009 -0.230 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.028 4.468 -0.397 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.948 4.569 -2.705 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.665 5.928 -1.635 1.00 0.00 H new ATOM 0 HE ARG A 13 0.075 4.993 -3.776 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.033 6.661 -0.664 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.458 7.560 -0.965 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.988 6.151 -4.152 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.597 7.273 -2.931 1.00 0.00 H new ATOM 189 N THR A 14 -3.949 2.281 -2.206 1.00 0.00 N ATOM 190 CA THR A 14 -4.987 2.657 -3.159 1.00 0.00 C ATOM 191 C THR A 14 -4.990 4.164 -3.397 1.00 0.00 C ATOM 192 O THR A 14 -5.082 4.950 -2.454 1.00 0.00 O ATOM 193 CB THR A 14 -6.384 2.221 -2.677 1.00 0.00 C ATOM 194 OG1 THR A 14 -6.849 3.106 -1.649 1.00 0.00 O ATOM 195 CG2 THR A 14 -6.353 0.796 -2.148 1.00 0.00 C ATOM 0 H THR A 14 -4.282 2.150 -1.251 1.00 0.00 H new ATOM 0 HA THR A 14 -4.760 2.142 -4.093 1.00 0.00 H new ATOM 0 HB THR A 14 -7.065 2.263 -3.527 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.204 3.834 -1.528 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.350 0.510 -1.813 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.029 0.121 -2.940 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.658 0.734 -1.311 1.00 0.00 H new ATOM 203 N ALA A 15 -4.893 4.558 -4.663 1.00 0.00 N ATOM 204 CA ALA A 15 -4.885 5.971 -5.026 1.00 0.00 C ATOM 205 C ALA A 15 -6.293 6.560 -4.995 1.00 0.00 C ATOM 206 O ALA A 15 -6.575 7.554 -5.663 1.00 0.00 O ATOM 207 CB ALA A 15 -4.264 6.157 -6.403 1.00 0.00 C ATOM 0 H ALA A 15 -4.819 3.919 -5.454 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.283 6.504 -4.290 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.264 7.216 -6.662 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.239 5.786 -6.393 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.843 5.603 -7.141 1.00 0.00 H new ATOM 213 N ASP A 16 -7.173 5.939 -4.214 1.00 0.00 N ATOM 214 CA ASP A 16 -8.551 6.402 -4.097 1.00 0.00 C ATOM 215 C ASP A 16 -9.022 6.347 -2.647 1.00 0.00 C ATOM 216 O ASP A 16 -10.118 6.805 -2.324 1.00 0.00 O ATOM 217 CB ASP A 16 -9.470 5.555 -4.977 1.00 0.00 C ATOM 218 CG ASP A 16 -9.306 5.866 -6.452 1.00 0.00 C ATOM 219 OD1 ASP A 16 -9.751 6.951 -6.883 1.00 0.00 O ATOM 220 OD2 ASP A 16 -8.733 5.025 -7.175 1.00 0.00 O ATOM 0 H ASP A 16 -6.956 5.115 -3.654 1.00 0.00 H new ATOM 0 HA ASP A 16 -8.591 7.438 -4.433 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.261 4.499 -4.806 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.506 5.726 -4.686 1.00 0.00 H new ATOM 225 N GLY A 17 -8.188 5.782 -1.777 1.00 0.00 N ATOM 226 CA GLY A 17 -8.540 5.677 -0.373 1.00 0.00 C ATOM 227 C GLY A 17 -7.324 5.623 0.531 1.00 0.00 C ATOM 228 O GLY A 17 -6.814 6.657 0.959 1.00 0.00 O ATOM 0 H GLY A 17 -7.276 5.396 -2.020 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.159 6.529 -0.093 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.142 4.782 -0.219 1.00 0.00 H new ATOM 232 N ARG A 18 -6.860 4.411 0.822 1.00 0.00 N ATOM 233 CA ARG A 18 -5.696 4.222 1.682 1.00 0.00 C ATOM 234 C ARG A 18 -5.074 2.847 1.459 1.00 0.00 C ATOM 235 O ARG A 18 -5.230 2.253 0.392 1.00 0.00 O ATOM 236 CB ARG A 18 -6.090 4.392 3.151 1.00 0.00 C ATOM 237 CG ARG A 18 -7.147 3.403 3.618 1.00 0.00 C ATOM 238 CD ARG A 18 -7.227 3.350 5.134 1.00 0.00 C ATOM 239 NE ARG A 18 -8.297 2.471 5.598 1.00 0.00 N ATOM 240 CZ ARG A 18 -9.532 2.887 5.864 1.00 0.00 C ATOM 241 NH1 ARG A 18 -9.853 4.164 5.712 1.00 0.00 N ATOM 242 NH2 ARG A 18 -10.447 2.024 6.285 1.00 0.00 N ATOM 0 H ARG A 18 -7.272 3.545 0.475 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.955 4.979 1.425 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.201 4.281 3.772 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.460 5.406 3.304 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.118 3.687 3.211 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.916 2.411 3.230 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.274 3.003 5.535 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.390 4.355 5.523 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.085 1.481 5.725 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.152 4.831 5.390 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.801 4.479 5.917 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.204 1.041 6.405 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -11.394 2.344 6.489 1.00 0.00 H new ATOM 256 N CYS A 19 -4.367 2.343 2.467 1.00 0.00 N ATOM 257 CA CYS A 19 -3.724 1.037 2.370 1.00 0.00 C ATOM 258 C CYS A 19 -4.733 -0.084 2.594 1.00 0.00 C ATOM 259 O CYS A 19 -5.082 -0.404 3.731 1.00 0.00 O ATOM 260 CB CYS A 19 -2.586 0.927 3.388 1.00 0.00 C ATOM 261 SG CYS A 19 -1.140 1.965 3.003 1.00 0.00 S ATOM 0 H CYS A 19 -4.225 2.818 3.358 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.313 0.936 1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.965 1.202 4.372 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.267 -0.113 3.449 1.00 0.00 H new ATOM 266 N LYS A 20 -5.197 -0.677 1.498 1.00 0.00 N ATOM 267 CA LYS A 20 -6.167 -1.763 1.565 1.00 0.00 C ATOM 268 C LYS A 20 -5.589 -3.041 0.959 1.00 0.00 C ATOM 269 O LYS A 20 -4.685 -2.983 0.127 1.00 0.00 O ATOM 270 CB LYS A 20 -7.451 -1.370 0.831 1.00 0.00 C ATOM 271 CG LYS A 20 -8.546 -0.861 1.753 1.00 0.00 C ATOM 272 CD LYS A 20 -9.797 -0.483 0.976 1.00 0.00 C ATOM 273 CE LYS A 20 -10.405 0.809 1.496 1.00 0.00 C ATOM 274 NZ LYS A 20 -9.384 1.882 1.644 1.00 0.00 N ATOM 0 H LYS A 20 -4.916 -0.422 0.551 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.400 -1.951 2.613 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.218 -0.599 0.096 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.824 -2.233 0.280 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.791 -1.628 2.488 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.184 0.006 2.306 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.551 -0.372 -0.080 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.529 -1.287 1.050 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.187 1.143 0.814 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.880 0.625 2.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.831 2.809 1.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.975 1.842 2.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.632 1.745 0.939 1.00 0.00 H new ATOM 288 N PRO A 21 -6.103 -4.216 1.372 1.00 0.00 N ATOM 289 CA PRO A 21 -5.627 -5.508 0.863 1.00 0.00 C ATOM 290 C PRO A 21 -5.625 -5.568 -0.662 1.00 0.00 C ATOM 291 O PRO A 21 -6.661 -5.801 -1.285 1.00 0.00 O ATOM 292 CB PRO A 21 -6.631 -6.508 1.439 1.00 0.00 C ATOM 293 CG PRO A 21 -7.147 -5.852 2.671 1.00 0.00 C ATOM 294 CD PRO A 21 -7.183 -4.381 2.365 1.00 0.00 C ATOM 0 HA PRO A 21 -4.595 -5.705 1.154 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.435 -6.714 0.733 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.155 -7.462 1.667 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.140 -6.223 2.926 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.501 -6.059 3.524 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.149 -4.077 1.963 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.005 -3.780 3.257 1.00 0.00 H new ATOM 302 N THR A 22 -4.451 -5.358 -1.252 1.00 0.00 N ATOM 303 CA THR A 22 -4.299 -5.387 -2.704 1.00 0.00 C ATOM 304 C THR A 22 -5.305 -4.462 -3.386 1.00 0.00 C ATOM 305 O THR A 22 -6.313 -4.916 -3.927 1.00 0.00 O ATOM 306 CB THR A 22 -4.472 -6.814 -3.261 1.00 0.00 C ATOM 307 OG1 THR A 22 -4.460 -7.766 -2.189 1.00 0.00 O ATOM 308 CG2 THR A 22 -3.365 -7.146 -4.251 1.00 0.00 C ATOM 0 H THR A 22 -3.588 -5.165 -0.744 1.00 0.00 H new ATOM 0 HA THR A 22 -3.288 -5.040 -2.919 1.00 0.00 H new ATOM 0 HB THR A 22 -5.430 -6.863 -3.779 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.572 -8.669 -2.552 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.508 -8.158 -4.631 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.395 -6.439 -5.080 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.398 -7.079 -3.752 1.00 0.00 H new ATOM 316 N PHE A 23 -5.019 -3.162 -3.356 1.00 0.00 N ATOM 317 CA PHE A 23 -5.893 -2.168 -3.972 1.00 0.00 C ATOM 318 C PHE A 23 -7.308 -2.258 -3.407 1.00 0.00 C ATOM 319 O PHE A 23 -7.467 -2.816 -2.300 1.00 0.00 O ATOM 320 CB PHE A 23 -5.923 -2.353 -5.491 1.00 0.00 C ATOM 321 CG PHE A 23 -6.109 -1.072 -6.252 1.00 0.00 C ATOM 322 CD1 PHE A 23 -5.106 -0.116 -6.281 1.00 0.00 C ATOM 323 CD2 PHE A 23 -7.286 -0.823 -6.940 1.00 0.00 C ATOM 324 CE1 PHE A 23 -5.273 1.064 -6.982 1.00 0.00 C ATOM 325 CE2 PHE A 23 -7.459 0.354 -7.643 1.00 0.00 C ATOM 326 CZ PHE A 23 -6.451 1.299 -7.664 1.00 0.00 C ATOM 327 OXT PHE A 23 -8.245 -1.768 -4.072 1.00 0.00 O ATOM 0 H PHE A 23 -4.188 -2.773 -2.911 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.494 -1.180 -3.742 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.992 -2.822 -5.809 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -6.730 -3.039 -5.749 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.183 -0.295 -5.750 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -8.077 -1.558 -6.927 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -4.484 1.801 -6.996 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -8.381 0.535 -8.175 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.584 2.220 -8.213 1.00 0.00 H new TER 337 PHE A 23