USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 165 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 Set 1.1: A 13 THR OG1 : rot -26:sc= 1.35 USER MOD Set 1.2: A 15 THR OG1 : rot -77:sc= 0.322 USER MOD Single : A 5 GLN : amide:sc= 0.0538 K(o=0.054,f=-3.4!) USER MOD Single : A 7 SER OG : rot -51:sc= 0.906 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -17:sc= 0.788 USER MOD Single : A 19 SER OG : rot 139:sc= 0.0184 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N VAL A 3 -8.458 -6.673 0.361 1.00 0.00 N ATOM 27 CA VAL A 3 -8.545 -7.603 1.482 1.00 0.00 C ATOM 28 C VAL A 3 -7.330 -8.522 1.545 1.00 0.00 C ATOM 29 O VAL A 3 -7.452 -9.710 1.843 1.00 0.00 O ATOM 30 CB VAL A 3 -9.819 -8.464 1.393 1.00 0.00 C ATOM 31 CG1 VAL A 3 -11.060 -7.599 1.545 1.00 0.00 C ATOM 32 CG2 VAL A 3 -9.851 -9.230 0.079 1.00 0.00 C ATOM 0 HA VAL A 3 -8.579 -6.998 2.388 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.807 -9.186 2.209 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.950 -8.225 1.479 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.039 -7.099 2.513 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.082 -6.852 0.751 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.757 -9.834 0.032 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -9.840 -8.526 -0.753 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.978 -9.880 0.016 1.00 0.00 H new ATOM 42 N ARG A 4 -6.156 -7.965 1.272 1.00 0.00 N ATOM 43 CA ARG A 4 -4.920 -8.740 1.297 1.00 0.00 C ATOM 44 C ARG A 4 -3.701 -7.832 1.184 1.00 0.00 C ATOM 45 O ARG A 4 -3.556 -7.083 0.219 1.00 0.00 O ATOM 46 CB ARG A 4 -4.917 -9.767 0.164 1.00 0.00 C ATOM 47 CG ARG A 4 -5.443 -9.221 -1.152 1.00 0.00 C ATOM 48 CD ARG A 4 -5.365 -10.262 -2.258 1.00 0.00 C ATOM 49 NE ARG A 4 -6.106 -11.475 -1.918 1.00 0.00 N ATOM 50 CZ ARG A 4 -6.396 -12.436 -2.791 1.00 0.00 C ATOM 51 NH1 ARG A 4 -6.011 -12.329 -4.057 1.00 0.00 N ATOM 52 NH2 ARG A 4 -7.073 -13.506 -2.399 1.00 0.00 N ATOM 0 H ARG A 4 -6.033 -6.981 1.031 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.868 -9.263 2.252 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.900 -10.130 0.017 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.522 -10.624 0.460 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.477 -8.899 -1.026 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.867 -8.341 -1.438 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.762 -9.841 -3.182 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.321 -10.515 -2.446 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.419 -11.592 -0.954 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.490 -11.507 -4.364 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.236 -13.068 -4.723 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.372 -13.593 -1.428 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.295 -14.243 -3.069 1.00 0.00 H new ATOM 66 N GLN A 5 -2.825 -7.909 2.180 1.00 0.00 N ATOM 67 CA GLN A 5 -1.613 -7.095 2.196 1.00 0.00 C ATOM 68 C GLN A 5 -0.405 -7.912 1.743 1.00 0.00 C ATOM 69 O GLN A 5 -0.515 -9.112 1.490 1.00 0.00 O ATOM 70 CB GLN A 5 -1.362 -6.522 3.595 1.00 0.00 C ATOM 71 CG GLN A 5 -1.013 -7.568 4.643 1.00 0.00 C ATOM 72 CD GLN A 5 -2.228 -8.307 5.166 1.00 0.00 C ATOM 73 OE1 GLN A 5 -2.622 -9.339 4.625 1.00 0.00 O ATOM 74 NE2 GLN A 5 -2.830 -7.780 6.226 1.00 0.00 N ATOM 0 H GLN A 5 -2.930 -8.525 2.986 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.756 -6.269 1.500 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.551 -5.796 3.538 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.251 -5.982 3.919 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.314 -8.286 4.214 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.502 -7.084 5.476 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.469 -6.922 6.643 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.653 -8.233 6.623 1.00 0.00 H new ATOM 83 N TRP A 6 0.745 -7.253 1.644 1.00 0.00 N ATOM 84 CA TRP A 6 1.973 -7.918 1.224 1.00 0.00 C ATOM 85 C TRP A 6 3.180 -7.004 1.429 1.00 0.00 C ATOM 86 O TRP A 6 3.073 -5.954 2.062 1.00 0.00 O ATOM 87 CB TRP A 6 1.870 -8.346 -0.244 1.00 0.00 C ATOM 88 CG TRP A 6 1.843 -7.196 -1.204 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.224 -5.994 -1.025 1.00 0.00 C ATOM 90 CD2 TRP A 6 2.458 -7.144 -2.497 1.00 0.00 C ATOM 91 NE1 TRP A 6 1.420 -5.195 -2.126 1.00 0.00 N ATOM 92 CE2 TRP A 6 2.173 -5.879 -3.043 1.00 0.00 C ATOM 93 CE3 TRP A 6 3.225 -8.045 -3.243 1.00 0.00 C ATOM 94 CZ2 TRP A 6 2.627 -5.493 -4.302 1.00 0.00 C ATOM 95 CZ3 TRP A 6 3.674 -7.660 -4.492 1.00 0.00 C ATOM 96 CH2 TRP A 6 3.375 -6.394 -5.011 1.00 0.00 C ATOM 0 H TRP A 6 0.852 -6.260 1.849 1.00 0.00 H new ATOM 0 HA TRP A 6 2.110 -8.808 1.839 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.715 -8.991 -0.486 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.967 -8.941 -0.378 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.662 -5.711 -0.147 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.063 -4.247 -2.241 1.00 0.00 H new ATOM 0 HE3 TRP A 6 3.462 -9.023 -2.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.397 -4.518 -4.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 4.266 -8.347 -5.078 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.742 -6.123 -5.990 1.00 0.00 H new ATOM 107 N SER A 7 4.327 -7.410 0.893 1.00 0.00 N ATOM 108 CA SER A 7 5.551 -6.626 1.023 1.00 0.00 C ATOM 109 C SER A 7 5.711 -5.656 -0.145 1.00 0.00 C ATOM 110 O SER A 7 6.793 -5.532 -0.719 1.00 0.00 O ATOM 111 CB SER A 7 6.765 -7.554 1.100 1.00 0.00 C ATOM 112 OG SER A 7 7.966 -6.814 1.225 1.00 0.00 O ATOM 0 H SER A 7 4.435 -8.276 0.365 1.00 0.00 H new ATOM 0 HA SER A 7 5.483 -6.045 1.942 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.659 -8.227 1.951 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.809 -8.176 0.206 1.00 0.00 H new ATOM 0 HG SER A 7 8.002 -6.128 0.526 1.00 0.00 H new ATOM 118 N GLY A 8 4.630 -4.961 -0.488 1.00 0.00 N ATOM 119 CA GLY A 8 4.676 -4.011 -1.584 1.00 0.00 C ATOM 120 C GLY A 8 4.399 -2.590 -1.130 1.00 0.00 C ATOM 121 O GLY A 8 3.823 -1.796 -1.873 1.00 0.00 O ATOM 0 H GLY A 8 3.724 -5.039 -0.026 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.657 -4.054 -2.057 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.945 -4.297 -2.340 1.00 0.00 H new ATOM 125 N TYR A 9 4.809 -2.272 0.092 1.00 0.00 N ATOM 126 CA TYR A 9 4.602 -0.939 0.646 1.00 0.00 C ATOM 127 C TYR A 9 5.861 -0.089 0.499 1.00 0.00 C ATOM 128 O TYR A 9 6.976 -0.575 0.688 1.00 0.00 O ATOM 129 CB TYR A 9 4.202 -1.034 2.120 1.00 0.00 C ATOM 130 CG TYR A 9 3.967 0.308 2.775 1.00 0.00 C ATOM 131 CD1 TYR A 9 2.807 1.032 2.522 1.00 0.00 C ATOM 132 CD2 TYR A 9 4.901 0.849 3.649 1.00 0.00 C ATOM 133 CE1 TYR A 9 2.588 2.258 3.121 1.00 0.00 C ATOM 134 CE2 TYR A 9 4.688 2.075 4.252 1.00 0.00 C ATOM 135 CZ TYR A 9 3.530 2.776 3.985 1.00 0.00 C ATOM 136 OH TYR A 9 3.315 3.994 4.583 1.00 0.00 O ATOM 0 H TYR A 9 5.287 -2.919 0.719 1.00 0.00 H new ATOM 0 HA TYR A 9 3.796 -0.460 0.090 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.295 -1.632 2.203 1.00 0.00 H new ATOM 0 HB3 TYR A 9 4.984 -1.563 2.666 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.066 0.630 1.847 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.808 0.303 3.861 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.682 2.809 2.913 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.425 2.482 4.929 1.00 0.00 H new ATOM 0 HH TYR A 9 4.074 4.213 5.163 1.00 0.00 H new ATOM 146 N ASP A 10 5.671 1.183 0.162 1.00 0.00 N ATOM 147 CA ASP A 10 6.786 2.106 -0.011 1.00 0.00 C ATOM 148 C ASP A 10 6.836 3.124 1.131 1.00 0.00 C ATOM 149 O ASP A 10 6.084 4.101 1.135 1.00 0.00 O ATOM 150 CB ASP A 10 6.667 2.830 -1.353 1.00 0.00 C ATOM 151 CG ASP A 10 7.798 3.813 -1.584 1.00 0.00 C ATOM 152 OD1 ASP A 10 7.771 4.901 -0.973 1.00 0.00 O ATOM 153 OD2 ASP A 10 8.712 3.491 -2.372 1.00 0.00 O ATOM 0 H ASP A 10 4.753 1.598 0.003 1.00 0.00 H new ATOM 0 HA ASP A 10 7.711 1.529 0.003 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.658 2.096 -2.159 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.715 3.360 -1.393 1.00 0.00 H new ATOM 158 N PRO A 11 7.728 2.912 2.117 1.00 0.00 N ATOM 159 CA PRO A 11 7.869 3.812 3.263 1.00 0.00 C ATOM 160 C PRO A 11 8.570 5.114 2.890 1.00 0.00 C ATOM 161 O PRO A 11 8.286 6.168 3.459 1.00 0.00 O ATOM 162 CB PRO A 11 8.724 3.013 4.260 1.00 0.00 C ATOM 163 CG PRO A 11 8.897 1.650 3.672 1.00 0.00 C ATOM 164 CD PRO A 11 8.664 1.786 2.197 1.00 0.00 C ATOM 0 HA PRO A 11 6.899 4.108 3.663 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.690 3.494 4.416 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.235 2.957 5.233 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.897 1.266 3.872 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.191 0.946 4.112 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.589 1.991 1.659 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.241 0.877 1.769 1.00 0.00 H new ATOM 172 N ARG A 12 9.491 5.032 1.934 1.00 0.00 N ATOM 173 CA ARG A 12 10.238 6.205 1.489 1.00 0.00 C ATOM 174 C ARG A 12 9.300 7.334 1.070 1.00 0.00 C ATOM 175 O ARG A 12 9.632 8.511 1.215 1.00 0.00 O ATOM 176 CB ARG A 12 11.174 5.836 0.335 1.00 0.00 C ATOM 177 CG ARG A 12 10.475 5.141 -0.823 1.00 0.00 C ATOM 178 CD ARG A 12 11.465 4.720 -1.898 1.00 0.00 C ATOM 179 NE ARG A 12 12.468 3.790 -1.385 1.00 0.00 N ATOM 180 CZ ARG A 12 13.429 3.250 -2.132 1.00 0.00 C ATOM 181 NH1 ARG A 12 13.520 3.546 -3.423 1.00 0.00 N ATOM 182 NH2 ARG A 12 14.301 2.413 -1.587 1.00 0.00 N ATOM 0 H ARG A 12 9.738 4.167 1.453 1.00 0.00 H new ATOM 0 HA ARG A 12 10.836 6.559 2.329 1.00 0.00 H new ATOM 0 HB2 ARG A 12 11.655 6.742 -0.034 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.964 5.187 0.713 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.941 4.265 -0.455 1.00 0.00 H new ATOM 0 HG3 ARG A 12 9.730 5.810 -1.254 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.927 4.254 -2.724 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.962 5.603 -2.299 1.00 0.00 H new ATOM 0 HE ARG A 12 12.430 3.540 -0.397 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.852 4.190 -3.847 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.258 3.130 -3.991 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.236 2.183 -0.595 1.00 0.00 H new ATOM 0 HH22 ARG A 12 15.037 1.999 -2.159 1.00 0.00 H new ATOM 196 N THR A 13 8.130 6.974 0.550 1.00 0.00 N ATOM 197 CA THR A 13 7.151 7.971 0.122 1.00 0.00 C ATOM 198 C THR A 13 5.778 7.712 0.731 1.00 0.00 C ATOM 199 O THR A 13 4.779 8.292 0.306 1.00 0.00 O ATOM 200 CB THR A 13 7.021 8.021 -1.412 1.00 0.00 C ATOM 201 OG1 THR A 13 6.513 6.776 -1.904 1.00 0.00 O ATOM 202 CG2 THR A 13 8.364 8.317 -2.059 1.00 0.00 C ATOM 0 H THR A 13 7.837 6.006 0.415 1.00 0.00 H new ATOM 0 HA THR A 13 7.521 8.933 0.478 1.00 0.00 H new ATOM 0 HB THR A 13 6.327 8.821 -1.668 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.737 6.060 -1.274 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.247 8.347 -3.142 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.733 9.280 -1.707 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.076 7.536 -1.793 1.00 0.00 H new ATOM 210 N GLY A 14 5.736 6.843 1.734 1.00 0.00 N ATOM 211 CA GLY A 14 4.483 6.523 2.399 1.00 0.00 C ATOM 212 C GLY A 14 3.355 6.214 1.430 1.00 0.00 C ATOM 213 O GLY A 14 2.312 6.867 1.454 1.00 0.00 O ATOM 0 H GLY A 14 6.551 6.351 2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.635 5.666 3.055 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.191 7.361 3.032 1.00 0.00 H new ATOM 217 N THR A 15 3.565 5.217 0.577 1.00 0.00 N ATOM 218 CA THR A 15 2.558 4.821 -0.399 1.00 0.00 C ATOM 219 C THR A 15 2.762 3.375 -0.833 1.00 0.00 C ATOM 220 O THR A 15 3.780 2.762 -0.519 1.00 0.00 O ATOM 221 CB THR A 15 2.588 5.728 -1.643 1.00 0.00 C ATOM 222 OG1 THR A 15 3.905 5.743 -2.207 1.00 0.00 O ATOM 223 CG2 THR A 15 2.165 7.147 -1.291 1.00 0.00 C ATOM 0 H THR A 15 4.424 4.668 0.542 1.00 0.00 H new ATOM 0 HA THR A 15 1.588 4.923 0.087 1.00 0.00 H new ATOM 0 HB THR A 15 1.885 5.328 -2.373 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.484 6.325 -1.672 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.194 7.768 -2.186 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.151 7.136 -0.890 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.846 7.555 -0.544 1.00 0.00 H new ATOM 231 N TRP A 16 1.789 2.836 -1.556 1.00 0.00 N ATOM 232 CA TRP A 16 1.867 1.461 -2.034 1.00 0.00 C ATOM 233 C TRP A 16 2.355 1.416 -3.478 1.00 0.00 C ATOM 234 O TRP A 16 2.652 2.450 -4.074 1.00 0.00 O ATOM 235 CB TRP A 16 0.503 0.782 -1.915 1.00 0.00 C ATOM 236 CG TRP A 16 0.086 0.532 -0.498 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.509 1.419 0.350 1.00 0.00 C ATOM 238 CD2 TRP A 16 0.235 -0.689 0.237 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.741 0.826 1.568 1.00 0.00 N ATOM 240 CE2 TRP A 16 -0.294 -0.467 1.522 1.00 0.00 C ATOM 241 CE3 TRP A 16 0.761 -1.947 -0.069 1.00 0.00 C ATOM 242 CZ2 TRP A 16 -0.308 -1.459 2.501 1.00 0.00 C ATOM 243 CZ3 TRP A 16 0.745 -2.930 0.903 1.00 0.00 C ATOM 244 CH2 TRP A 16 0.213 -2.681 2.175 1.00 0.00 C ATOM 0 H TRP A 16 0.937 3.329 -1.824 1.00 0.00 H new ATOM 0 HA TRP A 16 2.584 0.923 -1.414 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.248 1.403 -2.403 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.529 -0.167 -2.451 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.761 2.439 0.101 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -1.175 1.276 2.374 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.173 -2.148 -1.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.716 -1.269 3.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.149 -3.906 0.678 1.00 0.00 H new ATOM 0 HH2 TRP A 16 0.214 -3.470 2.913 1.00 0.00 H new ATOM 255 N ARG A 17 2.438 0.212 -4.035 1.00 0.00 N ATOM 256 CA ARG A 17 2.900 0.038 -5.407 1.00 0.00 C ATOM 257 C ARG A 17 1.741 0.126 -6.398 1.00 0.00 C ATOM 258 O ARG A 17 1.530 1.165 -7.024 1.00 0.00 O ATOM 259 CB ARG A 17 3.632 -1.299 -5.557 1.00 0.00 C ATOM 260 CG ARG A 17 4.961 -1.348 -4.820 1.00 0.00 C ATOM 261 CD ARG A 17 5.950 -0.341 -5.386 1.00 0.00 C ATOM 262 NE ARG A 17 7.241 -0.400 -4.706 1.00 0.00 N ATOM 263 CZ ARG A 17 8.290 0.347 -5.043 1.00 0.00 C ATOM 264 NH1 ARG A 17 8.205 1.211 -6.047 1.00 0.00 N ATOM 265 NH2 ARG A 17 9.428 0.230 -4.372 1.00 0.00 N ATOM 0 H ARG A 17 2.192 -0.656 -3.558 1.00 0.00 H new ATOM 0 HA ARG A 17 3.595 0.847 -5.633 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.991 -2.099 -5.187 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.805 -1.493 -6.616 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.799 -1.145 -3.761 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.381 -2.351 -4.891 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.092 -0.531 -6.450 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.537 0.664 -5.294 1.00 0.00 H new ATOM 0 HE ARG A 17 7.345 -1.051 -3.928 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.332 1.306 -6.566 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.013 1.780 -6.300 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.499 -0.432 -3.599 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.233 0.802 -4.629 1.00 0.00 H new ATOM 279 N SER A 18 0.991 -0.962 -6.535 1.00 0.00 N ATOM 280 CA SER A 18 -0.142 -0.999 -7.455 1.00 0.00 C ATOM 281 C SER A 18 -1.025 -2.215 -7.191 1.00 0.00 C ATOM 282 O SER A 18 -2.251 -2.112 -7.180 1.00 0.00 O ATOM 283 CB SER A 18 0.352 -1.023 -8.904 1.00 0.00 C ATOM 284 OG SER A 18 1.092 0.145 -9.213 1.00 0.00 O ATOM 0 H SER A 18 1.146 -1.830 -6.022 1.00 0.00 H new ATOM 0 HA SER A 18 -0.736 -0.100 -7.291 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.974 -1.904 -9.064 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.499 -1.107 -9.580 1.00 0.00 H new ATOM 0 HG SER A 18 0.912 0.834 -8.540 1.00 0.00 H new ATOM 290 N SER A 19 -0.392 -3.366 -6.979 1.00 0.00 N ATOM 291 CA SER A 19 -1.120 -4.605 -6.719 1.00 0.00 C ATOM 292 C SER A 19 -2.134 -4.420 -5.594 1.00 0.00 C ATOM 293 O SER A 19 -3.178 -5.073 -5.571 1.00 0.00 O ATOM 294 CB SER A 19 -0.144 -5.727 -6.361 1.00 0.00 C ATOM 295 OG SER A 19 0.765 -5.971 -7.420 1.00 0.00 O ATOM 0 H SER A 19 0.623 -3.467 -6.982 1.00 0.00 H new ATOM 0 HA SER A 19 -1.660 -4.875 -7.627 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.407 -5.460 -5.459 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.699 -6.638 -6.137 1.00 0.00 H new ATOM 0 HG SER A 19 1.661 -6.121 -7.054 1.00 0.00 H new ATOM 301 N ILE A 20 -1.820 -3.527 -4.662 1.00 0.00 N ATOM 302 CA ILE A 20 -2.703 -3.253 -3.536 1.00 0.00 C ATOM 303 C ILE A 20 -3.078 -1.775 -3.486 1.00 0.00 C ATOM 304 O ILE A 20 -2.353 -0.925 -4.001 1.00 0.00 O ATOM 305 CB ILE A 20 -2.045 -3.655 -2.199 1.00 0.00 C ATOM 306 CG1 ILE A 20 -1.612 -5.121 -2.243 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.003 -3.419 -1.039 1.00 0.00 C ATOM 308 CD1 ILE A 20 -2.749 -6.081 -2.513 1.00 0.00 C ATOM 0 H ILE A 20 -0.959 -2.980 -4.665 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.604 -3.849 -3.681 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.162 -3.034 -2.047 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.853 -5.244 -3.016 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.145 -5.382 -1.293 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.522 -3.708 -0.105 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.271 -2.363 -0.997 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.903 -4.016 -1.183 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.367 -7.102 -2.530 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.499 -5.987 -1.727 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.202 -5.847 -3.476 1.00 0.00 H new ATOM 320 N ALA A 21 -4.214 -1.476 -2.862 1.00 0.00 N ATOM 321 CA ALA A 21 -4.682 -0.100 -2.746 1.00 0.00 C ATOM 322 C ALA A 21 -3.596 0.800 -2.166 1.00 0.00 C ATOM 323 O ALA A 21 -3.020 0.499 -1.121 1.00 0.00 O ATOM 324 CB ALA A 21 -5.936 -0.038 -1.888 1.00 0.00 C ATOM 0 H ALA A 21 -4.826 -2.168 -2.430 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.923 0.262 -3.746 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.273 0.996 -1.811 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.720 -0.642 -2.345 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.715 -0.423 -0.892 1.00 0.00 H new ATOM 330 N TYR A 22 -3.322 1.907 -2.850 1.00 0.00 N ATOM 331 CA TYR A 22 -2.300 2.844 -2.403 1.00 0.00 C ATOM 332 C TYR A 22 -2.923 4.097 -1.804 1.00 0.00 C ATOM 333 O TYR A 22 -4.110 4.366 -1.990 1.00 0.00 O ATOM 334 CB TYR A 22 -1.384 3.227 -3.569 1.00 0.00 C ATOM 335 CG TYR A 22 -2.093 3.974 -4.676 1.00 0.00 C ATOM 336 CD1 TYR A 22 -2.872 3.300 -5.607 1.00 0.00 C ATOM 337 CD2 TYR A 22 -1.983 5.355 -4.788 1.00 0.00 C ATOM 338 CE1 TYR A 22 -3.520 3.980 -6.621 1.00 0.00 C ATOM 339 CE2 TYR A 22 -2.628 6.042 -5.798 1.00 0.00 C ATOM 340 CZ TYR A 22 -3.396 5.351 -6.712 1.00 0.00 C ATOM 341 OH TYR A 22 -4.040 6.032 -7.718 1.00 0.00 O ATOM 0 H TYR A 22 -3.793 2.176 -3.714 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.712 2.351 -1.629 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.568 3.843 -3.192 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.937 2.322 -3.981 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.973 2.227 -5.538 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.383 5.900 -4.074 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.120 3.441 -7.339 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.531 7.115 -5.872 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.850 6.990 -7.638 1.00 0.00 H new ATOM 351 N GLY A 23 -2.110 4.857 -1.081 1.00 0.00 N ATOM 352 CA GLY A 23 -2.591 6.078 -0.461 1.00 0.00 C ATOM 353 C GLY A 23 -3.182 5.838 0.914 1.00 0.00 C ATOM 354 O GLY A 23 -4.383 6.015 1.121 1.00 0.00 O ATOM 0 H GLY A 23 -1.126 4.650 -0.912 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.769 6.789 -0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.345 6.534 -1.102 1.00 0.00 H new ATOM 358 N GLY A 24 -2.338 5.433 1.857 1.00 0.00 N ATOM 359 CA GLY A 24 -2.803 5.174 3.206 1.00 0.00 C ATOM 360 C GLY A 24 -3.151 3.715 3.432 1.00 0.00 C ATOM 361 O GLY A 24 -2.829 3.146 4.474 1.00 0.00 O ATOM 0 H GLY A 24 -1.340 5.280 1.711 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.032 5.474 3.916 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.680 5.789 3.409 1.00 0.00 H new ATOM 365 N GLY A 25 -3.816 3.110 2.453 1.00 0.00 N ATOM 366 CA GLY A 25 -4.200 1.715 2.568 1.00 0.00 C ATOM 367 C GLY A 25 -5.687 1.540 2.804 1.00 0.00 C ATOM 368 O GLY A 25 -6.071 0.550 3.460 1.00 0.00 O ATOM 369 OXT GLY A 25 -6.466 2.395 2.334 1.00 0.00 O ATOM 0 H GLY A 25 -4.096 3.561 1.582 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.915 1.187 1.658 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.649 1.256 3.389 1.00 0.00 H new