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 -85:sc= 1.44 USER MOD Set 1.2: A 15 THR OG1 : rot -59:sc= 0.247 USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -146:sc= 0.822 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N VAL A 3 -8.858 -6.510 -0.139 1.00 0.00 N ATOM 27 CA VAL A 3 -8.779 -6.890 1.268 1.00 0.00 C ATOM 28 C VAL A 3 -7.587 -7.807 1.520 1.00 0.00 C ATOM 29 O VAL A 3 -7.661 -8.730 2.332 1.00 0.00 O ATOM 30 CB VAL A 3 -10.067 -7.596 1.732 1.00 0.00 C ATOM 31 CG1 VAL A 3 -11.258 -6.656 1.634 1.00 0.00 C ATOM 32 CG2 VAL A 3 -10.309 -8.858 0.917 1.00 0.00 C ATOM 0 HA VAL A 3 -8.654 -5.971 1.840 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.944 -7.882 2.776 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.158 -7.173 1.966 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.086 -5.784 2.266 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.384 -6.336 0.600 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -11.223 -9.343 1.260 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -10.409 -8.597 -0.137 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -9.468 -9.540 1.043 1.00 0.00 H new ATOM 42 N ARG A 4 -6.489 -7.537 0.828 1.00 0.00 N ATOM 43 CA ARG A 4 -5.276 -8.335 0.973 1.00 0.00 C ATOM 44 C ARG A 4 -4.033 -7.453 0.912 1.00 0.00 C ATOM 45 O ARG A 4 -3.770 -6.802 -0.100 1.00 0.00 O ATOM 46 CB ARG A 4 -5.211 -9.403 -0.119 1.00 0.00 C ATOM 47 CG ARG A 4 -6.390 -10.362 -0.103 1.00 0.00 C ATOM 48 CD ARG A 4 -6.282 -11.397 -1.212 1.00 0.00 C ATOM 49 NE ARG A 4 -5.081 -12.218 -1.078 1.00 0.00 N ATOM 50 CZ ARG A 4 -4.775 -13.221 -1.898 1.00 0.00 C ATOM 51 NH1 ARG A 4 -5.576 -13.530 -2.909 1.00 0.00 N ATOM 52 NH2 ARG A 4 -3.662 -13.916 -1.706 1.00 0.00 N ATOM 0 H ARG A 4 -6.412 -6.771 0.159 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.306 -8.822 1.948 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.165 -8.914 -1.092 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.289 -9.972 -0.004 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.438 -10.866 0.863 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.318 -9.801 -0.216 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.163 -12.038 -1.197 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.271 -10.893 -2.179 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.440 -12.011 -0.312 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.433 -12.998 -3.062 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.335 -14.300 -3.533 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -3.042 -13.682 -0.931 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.426 -14.685 -2.333 1.00 0.00 H new ATOM 66 N GLN A 5 -3.270 -7.437 2.000 1.00 0.00 N ATOM 67 CA GLN A 5 -2.055 -6.635 2.069 1.00 0.00 C ATOM 68 C GLN A 5 -0.821 -7.496 1.821 1.00 0.00 C ATOM 69 O GLN A 5 -0.918 -8.717 1.694 1.00 0.00 O ATOM 70 CB GLN A 5 -1.947 -5.950 3.433 1.00 0.00 C ATOM 71 CG GLN A 5 -1.883 -6.923 4.599 1.00 0.00 C ATOM 72 CD GLN A 5 -1.775 -6.222 5.938 1.00 0.00 C ATOM 73 OE1 GLN A 5 -1.217 -5.129 6.036 1.00 0.00 O ATOM 74 NE2 GLN A 5 -2.308 -6.850 6.980 1.00 0.00 N ATOM 0 H GLN A 5 -3.472 -7.970 2.846 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.108 -5.873 1.291 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.056 -5.322 3.445 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.804 -5.290 3.568 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.774 -7.551 4.593 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.026 -7.584 4.469 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.761 -7.755 6.853 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.264 -6.427 7.907 1.00 0.00 H new ATOM 83 N TRP A 6 0.340 -6.852 1.753 1.00 0.00 N ATOM 84 CA TRP A 6 1.594 -7.559 1.523 1.00 0.00 C ATOM 85 C TRP A 6 2.785 -6.623 1.738 1.00 0.00 C ATOM 86 O TRP A 6 2.643 -5.555 2.331 1.00 0.00 O ATOM 87 CB TRP A 6 1.615 -8.143 0.106 1.00 0.00 C ATOM 88 CG TRP A 6 1.755 -7.111 -0.971 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.056 -5.944 -1.083 1.00 0.00 C ATOM 90 CD2 TRP A 6 2.644 -7.155 -2.092 1.00 0.00 C ATOM 91 NE1 TRP A 6 1.459 -5.258 -2.204 1.00 0.00 N ATOM 92 CE2 TRP A 6 2.432 -5.982 -2.841 1.00 0.00 C ATOM 93 CE3 TRP A 6 3.601 -8.074 -2.534 1.00 0.00 C ATOM 94 CZ2 TRP A 6 3.143 -5.704 -4.005 1.00 0.00 C ATOM 95 CZ3 TRP A 6 4.305 -7.796 -3.692 1.00 0.00 C ATOM 96 CH2 TRP A 6 4.073 -6.620 -4.416 1.00 0.00 C ATOM 0 H TRP A 6 0.438 -5.842 1.854 1.00 0.00 H new ATOM 0 HA TRP A 6 1.672 -8.377 2.239 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.440 -8.851 0.027 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.696 -8.705 -0.059 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.297 -5.609 -0.392 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.093 -4.357 -2.511 1.00 0.00 H new ATOM 0 HE3 TRP A 6 3.787 -8.983 -1.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.967 -4.797 -4.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 5.046 -8.498 -4.044 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.639 -6.432 -5.316 1.00 0.00 H new ATOM 107 N SER A 7 3.955 -7.031 1.257 1.00 0.00 N ATOM 108 CA SER A 7 5.163 -6.227 1.404 1.00 0.00 C ATOM 109 C SER A 7 5.342 -5.278 0.219 1.00 0.00 C ATOM 110 O SER A 7 6.442 -5.139 -0.315 1.00 0.00 O ATOM 111 CB SER A 7 6.386 -7.135 1.533 1.00 0.00 C ATOM 112 OG SER A 7 6.534 -7.960 0.390 1.00 0.00 O ATOM 0 H SER A 7 4.092 -7.913 0.763 1.00 0.00 H new ATOM 0 HA SER A 7 5.061 -5.628 2.309 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.281 -6.527 1.665 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.289 -7.756 2.423 1.00 0.00 H new ATOM 0 HG SER A 7 7.324 -8.529 0.498 1.00 0.00 H new ATOM 118 N GLY A 8 4.259 -4.621 -0.180 1.00 0.00 N ATOM 119 CA GLY A 8 4.322 -3.694 -1.296 1.00 0.00 C ATOM 120 C GLY A 8 4.189 -2.249 -0.858 1.00 0.00 C ATOM 121 O GLY A 8 3.708 -1.405 -1.613 1.00 0.00 O ATOM 0 H GLY A 8 3.338 -4.713 0.249 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.268 -3.826 -1.821 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.529 -3.930 -2.005 1.00 0.00 H new ATOM 125 N TYR A 9 4.619 -1.965 0.368 1.00 0.00 N ATOM 126 CA TYR A 9 4.546 -0.613 0.909 1.00 0.00 C ATOM 127 C TYR A 9 5.876 0.114 0.735 1.00 0.00 C ATOM 128 O TYR A 9 6.933 -0.416 1.075 1.00 0.00 O ATOM 129 CB TYR A 9 4.159 -0.655 2.389 1.00 0.00 C ATOM 130 CG TYR A 9 4.145 0.702 3.055 1.00 0.00 C ATOM 131 CD1 TYR A 9 3.045 1.543 2.939 1.00 0.00 C ATOM 132 CD2 TYR A 9 5.231 1.141 3.801 1.00 0.00 C ATOM 133 CE1 TYR A 9 3.029 2.785 3.547 1.00 0.00 C ATOM 134 CE2 TYR A 9 5.223 2.381 4.412 1.00 0.00 C ATOM 135 CZ TYR A 9 4.121 3.198 4.282 1.00 0.00 C ATOM 136 OH TYR A 9 4.109 4.433 4.888 1.00 0.00 O ATOM 0 H TYR A 9 5.021 -2.653 1.005 1.00 0.00 H new ATOM 0 HA TYR A 9 3.781 -0.066 0.358 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.171 -1.106 2.484 1.00 0.00 H new ATOM 0 HB3 TYR A 9 4.857 -1.302 2.919 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.189 1.222 2.365 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.096 0.503 3.906 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.167 3.428 3.447 1.00 0.00 H new ATOM 0 HE2 TYR A 9 6.076 2.708 4.988 1.00 0.00 H new ATOM 0 HH TYR A 9 4.953 4.570 5.367 1.00 0.00 H new ATOM 146 N ASP A 10 5.814 1.330 0.205 1.00 0.00 N ATOM 147 CA ASP A 10 7.015 2.131 -0.014 1.00 0.00 C ATOM 148 C ASP A 10 7.107 3.267 1.002 1.00 0.00 C ATOM 149 O ASP A 10 6.576 4.355 0.774 1.00 0.00 O ATOM 150 CB ASP A 10 7.022 2.701 -1.434 1.00 0.00 C ATOM 151 CG ASP A 10 8.294 3.465 -1.743 1.00 0.00 C ATOM 152 OD1 ASP A 10 9.259 2.840 -2.231 1.00 0.00 O ATOM 153 OD2 ASP A 10 8.327 4.689 -1.498 1.00 0.00 O ATOM 0 H ASP A 10 4.946 1.784 -0.081 1.00 0.00 H new ATOM 0 HA ASP A 10 7.881 1.482 0.115 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.907 1.887 -2.150 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.164 3.361 -1.562 1.00 0.00 H new ATOM 158 N PRO A 11 7.780 3.031 2.142 1.00 0.00 N ATOM 159 CA PRO A 11 7.939 4.048 3.184 1.00 0.00 C ATOM 160 C PRO A 11 8.730 5.256 2.692 1.00 0.00 C ATOM 161 O PRO A 11 8.624 6.349 3.249 1.00 0.00 O ATOM 162 CB PRO A 11 8.705 3.322 4.294 1.00 0.00 C ATOM 163 CG PRO A 11 9.335 2.142 3.640 1.00 0.00 C ATOM 164 CD PRO A 11 8.434 1.759 2.503 1.00 0.00 C ATOM 0 HA PRO A 11 6.978 4.445 3.511 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.458 3.972 4.740 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.034 3.014 5.096 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.334 2.385 3.279 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.443 1.318 4.345 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.997 1.345 1.666 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.707 1.004 2.803 1.00 0.00 H new ATOM 172 N ARG A 12 9.525 5.051 1.645 1.00 0.00 N ATOM 173 CA ARG A 12 10.332 6.124 1.078 1.00 0.00 C ATOM 174 C ARG A 12 9.446 7.246 0.548 1.00 0.00 C ATOM 175 O ARG A 12 9.800 8.423 0.638 1.00 0.00 O ATOM 176 CB ARG A 12 11.218 5.583 -0.047 1.00 0.00 C ATOM 177 CG ARG A 12 12.196 4.514 0.411 1.00 0.00 C ATOM 178 CD ARG A 12 13.023 3.981 -0.747 1.00 0.00 C ATOM 179 NE ARG A 12 12.190 3.360 -1.775 1.00 0.00 N ATOM 180 CZ ARG A 12 12.674 2.656 -2.795 1.00 0.00 C ATOM 181 NH1 ARG A 12 13.983 2.479 -2.928 1.00 0.00 N ATOM 182 NH2 ARG A 12 11.847 2.125 -3.685 1.00 0.00 N ATOM 0 H ARG A 12 9.627 4.152 1.174 1.00 0.00 H new ATOM 0 HA ARG A 12 10.966 6.527 1.868 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.584 5.171 -0.832 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.776 6.409 -0.488 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.858 4.927 1.172 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.649 3.694 0.876 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.596 4.796 -1.189 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.742 3.252 -0.374 1.00 0.00 H new ATOM 0 HE ARG A 12 11.179 3.473 -1.706 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.624 2.884 -2.246 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.347 1.938 -3.712 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.840 2.256 -3.588 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.218 1.585 -4.467 1.00 0.00 H new ATOM 196 N THR A 13 8.293 6.877 -0.001 1.00 0.00 N ATOM 197 CA THR A 13 7.357 7.858 -0.541 1.00 0.00 C ATOM 198 C THR A 13 5.995 7.761 0.138 1.00 0.00 C ATOM 199 O THR A 13 5.001 8.286 -0.364 1.00 0.00 O ATOM 200 CB THR A 13 7.177 7.688 -2.060 1.00 0.00 C ATOM 201 OG1 THR A 13 6.656 6.385 -2.350 1.00 0.00 O ATOM 202 CG2 THR A 13 8.499 7.883 -2.786 1.00 0.00 C ATOM 0 H THR A 13 7.984 5.908 -0.084 1.00 0.00 H new ATOM 0 HA THR A 13 7.785 8.840 -0.342 1.00 0.00 H new ATOM 0 HB THR A 13 6.474 8.445 -2.407 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.393 5.741 -2.398 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.347 7.758 -3.858 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.879 8.885 -2.588 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.220 7.146 -2.433 1.00 0.00 H new ATOM 210 N GLY A 14 5.958 7.092 1.284 1.00 0.00 N ATOM 211 CA GLY A 14 4.717 6.936 2.025 1.00 0.00 C ATOM 212 C GLY A 14 3.551 6.515 1.150 1.00 0.00 C ATOM 213 O GLY A 14 2.458 7.073 1.249 1.00 0.00 O ATOM 0 H GLY A 14 6.770 6.652 1.717 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.861 6.194 2.811 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.473 7.878 2.517 1.00 0.00 H new ATOM 217 N THR A 15 3.781 5.527 0.291 1.00 0.00 N ATOM 218 CA THR A 15 2.740 5.035 -0.602 1.00 0.00 C ATOM 219 C THR A 15 2.988 3.582 -0.989 1.00 0.00 C ATOM 220 O THR A 15 4.091 3.061 -0.817 1.00 0.00 O ATOM 221 CB THR A 15 2.645 5.885 -1.882 1.00 0.00 C ATOM 222 OG1 THR A 15 3.918 5.931 -2.538 1.00 0.00 O ATOM 223 CG2 THR A 15 2.183 7.299 -1.561 1.00 0.00 C ATOM 0 H THR A 15 4.679 5.052 0.195 1.00 0.00 H new ATOM 0 HA THR A 15 1.799 5.108 -0.057 1.00 0.00 H new ATOM 0 HB THR A 15 1.913 5.422 -2.544 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.585 6.317 -1.932 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.124 7.880 -2.481 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.200 7.263 -1.091 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.894 7.768 -0.881 1.00 0.00 H new ATOM 231 N TRP A 16 1.956 2.931 -1.515 1.00 0.00 N ATOM 232 CA TRP A 16 2.059 1.537 -1.929 1.00 0.00 C ATOM 233 C TRP A 16 2.564 1.432 -3.365 1.00 0.00 C ATOM 234 O TRP A 16 2.849 2.442 -4.007 1.00 0.00 O ATOM 235 CB TRP A 16 0.703 0.845 -1.796 1.00 0.00 C ATOM 236 CG TRP A 16 0.270 0.659 -0.374 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.314 1.591 0.435 1.00 0.00 C ATOM 238 CD2 TRP A 16 0.387 -0.536 0.410 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.566 1.050 1.672 1.00 0.00 N ATOM 240 CE2 TRP A 16 -0.145 -0.254 1.682 1.00 0.00 C ATOM 241 CE3 TRP A 16 0.893 -1.814 0.158 1.00 0.00 C ATOM 242 CZ2 TRP A 16 -0.186 -1.205 2.698 1.00 0.00 C ATOM 243 CZ3 TRP A 16 0.850 -2.758 1.169 1.00 0.00 C ATOM 244 CH2 TRP A 16 0.313 -2.449 2.424 1.00 0.00 C ATOM 0 H TRP A 16 1.037 3.348 -1.665 1.00 0.00 H new ATOM 0 HA TRP A 16 2.777 1.040 -1.277 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.049 1.431 -2.324 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.750 -0.128 -2.285 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.544 2.605 0.145 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -0.997 1.540 2.456 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.310 -2.060 -0.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.597 -0.969 3.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.237 -3.750 0.987 1.00 0.00 H new ATOM 0 HH2 TRP A 16 0.292 -3.208 3.192 1.00 0.00 H new ATOM 255 N ARG A 17 2.672 0.203 -3.860 1.00 0.00 N ATOM 256 CA ARG A 17 3.147 -0.031 -5.219 1.00 0.00 C ATOM 257 C ARG A 17 2.022 0.132 -6.238 1.00 0.00 C ATOM 258 O ARG A 17 1.867 1.196 -6.836 1.00 0.00 O ATOM 259 CB ARG A 17 3.772 -1.426 -5.329 1.00 0.00 C ATOM 260 CG ARG A 17 5.138 -1.540 -4.672 1.00 0.00 C ATOM 261 CD ARG A 17 6.187 -0.744 -5.429 1.00 0.00 C ATOM 262 NE ARG A 17 6.152 0.677 -5.092 1.00 0.00 N ATOM 263 CZ ARG A 17 6.861 1.608 -5.725 1.00 0.00 C ATOM 264 NH1 ARG A 17 7.664 1.272 -6.728 1.00 0.00 N ATOM 265 NH2 ARG A 17 6.770 2.877 -5.355 1.00 0.00 N ATOM 0 H ARG A 17 2.438 -0.644 -3.342 1.00 0.00 H new ATOM 0 HA ARG A 17 3.908 0.716 -5.443 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.099 -2.152 -4.874 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.863 -1.691 -6.382 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.080 -1.182 -3.644 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.436 -2.588 -4.628 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.176 -1.144 -5.205 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.029 -0.865 -6.501 1.00 0.00 H new ATOM 0 HE ARG A 17 5.548 0.973 -4.325 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.739 0.296 -7.016 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.205 1.989 -7.210 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.156 3.141 -4.584 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.314 3.590 -5.841 1.00 0.00 H new ATOM 279 N SER A 18 1.238 -0.925 -6.433 1.00 0.00 N ATOM 280 CA SER A 18 0.131 -0.888 -7.383 1.00 0.00 C ATOM 281 C SER A 18 -0.753 -2.123 -7.246 1.00 0.00 C ATOM 282 O SER A 18 -1.979 -2.030 -7.315 1.00 0.00 O ATOM 283 CB SER A 18 0.666 -0.785 -8.813 1.00 0.00 C ATOM 284 OG SER A 18 -0.395 -0.743 -9.752 1.00 0.00 O ATOM 0 H SER A 18 1.349 -1.815 -5.947 1.00 0.00 H new ATOM 0 HA SER A 18 -0.474 -0.009 -7.161 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.279 0.111 -8.912 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.311 -1.638 -9.026 1.00 0.00 H new ATOM 0 HG SER A 18 -0.028 -0.676 -10.658 1.00 0.00 H new ATOM 290 N SER A 19 -0.126 -3.280 -7.053 1.00 0.00 N ATOM 291 CA SER A 19 -0.859 -4.536 -6.909 1.00 0.00 C ATOM 292 C SER A 19 -1.970 -4.409 -5.871 1.00 0.00 C ATOM 293 O SER A 19 -3.015 -5.050 -5.984 1.00 0.00 O ATOM 294 CB SER A 19 0.097 -5.664 -6.511 1.00 0.00 C ATOM 295 OG SER A 19 0.732 -5.383 -5.277 1.00 0.00 O ATOM 0 H SER A 19 0.888 -3.375 -6.993 1.00 0.00 H new ATOM 0 HA SER A 19 -1.314 -4.772 -7.871 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.454 -6.602 -6.435 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.849 -5.798 -7.288 1.00 0.00 H new ATOM 0 HG SER A 19 1.644 -5.743 -5.289 1.00 0.00 H new ATOM 301 N ILE A 20 -1.737 -3.575 -4.863 1.00 0.00 N ATOM 302 CA ILE A 20 -2.719 -3.360 -3.806 1.00 0.00 C ATOM 303 C ILE A 20 -3.079 -1.882 -3.693 1.00 0.00 C ATOM 304 O ILE A 20 -2.295 -1.013 -4.076 1.00 0.00 O ATOM 305 CB ILE A 20 -2.197 -3.860 -2.444 1.00 0.00 C ATOM 306 CG1 ILE A 20 -1.739 -5.316 -2.551 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.269 -3.717 -1.374 1.00 0.00 C ATOM 308 CD1 ILE A 20 -2.838 -6.263 -2.978 1.00 0.00 C ATOM 0 H ILE A 20 -0.877 -3.037 -4.756 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.609 -3.930 -4.073 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.342 -3.247 -2.157 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.918 -5.379 -3.265 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.347 -5.638 -1.586 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.881 -4.075 -0.420 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.552 -2.669 -1.280 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.143 -4.305 -1.654 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.443 -7.277 -3.033 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.650 -6.229 -2.252 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.214 -5.966 -3.957 1.00 0.00 H new ATOM 320 N ALA A 21 -4.267 -1.602 -3.167 1.00 0.00 N ATOM 321 CA ALA A 21 -4.727 -0.227 -3.007 1.00 0.00 C ATOM 322 C ALA A 21 -3.702 0.611 -2.248 1.00 0.00 C ATOM 323 O ALA A 21 -3.239 0.224 -1.176 1.00 0.00 O ATOM 324 CB ALA A 21 -6.068 -0.199 -2.289 1.00 0.00 C ATOM 0 H ALA A 21 -4.928 -2.308 -2.844 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.849 0.206 -4.000 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.399 0.833 -2.177 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.804 -0.755 -2.870 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.963 -0.656 -1.305 1.00 0.00 H new ATOM 330 N TYR A 22 -3.353 1.763 -2.813 1.00 0.00 N ATOM 331 CA TYR A 22 -2.383 2.655 -2.194 1.00 0.00 C ATOM 332 C TYR A 22 -3.077 3.733 -1.371 1.00 0.00 C ATOM 333 O TYR A 22 -4.296 3.892 -1.438 1.00 0.00 O ATOM 334 CB TYR A 22 -1.500 3.303 -3.262 1.00 0.00 C ATOM 335 CG TYR A 22 -2.259 4.195 -4.218 1.00 0.00 C ATOM 336 CD1 TYR A 22 -2.936 3.662 -5.307 1.00 0.00 C ATOM 337 CD2 TYR A 22 -2.302 5.572 -4.028 1.00 0.00 C ATOM 338 CE1 TYR A 22 -3.631 4.475 -6.183 1.00 0.00 C ATOM 339 CE2 TYR A 22 -2.995 6.390 -4.899 1.00 0.00 C ATOM 340 CZ TYR A 22 -3.658 5.838 -5.974 1.00 0.00 C ATOM 341 OH TYR A 22 -4.349 6.650 -6.844 1.00 0.00 O ATOM 0 H TYR A 22 -3.729 2.099 -3.699 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.759 2.061 -1.526 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.723 3.889 -2.772 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.998 2.520 -3.830 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.919 2.595 -5.472 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.785 6.009 -3.186 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.150 4.045 -7.027 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.017 7.458 -4.738 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.269 7.583 -6.554 1.00 0.00 H new ATOM 351 N GLY A 23 -2.292 4.471 -0.593 1.00 0.00 N ATOM 352 CA GLY A 23 -2.848 5.526 0.233 1.00 0.00 C ATOM 353 C GLY A 23 -3.417 5.003 1.537 1.00 0.00 C ATOM 354 O GLY A 23 -4.633 5.014 1.740 1.00 0.00 O ATOM 0 H GLY A 23 -1.281 4.357 -0.520 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.073 6.262 0.448 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.632 6.042 -0.321 1.00 0.00 H new ATOM 358 N GLY A 24 -2.540 4.542 2.422 1.00 0.00 N ATOM 359 CA GLY A 24 -2.981 4.018 3.701 1.00 0.00 C ATOM 360 C GLY A 24 -2.811 2.515 3.800 1.00 0.00 C ATOM 361 O GLY A 24 -2.024 2.025 4.612 1.00 0.00 O ATOM 0 H GLY A 24 -1.531 4.522 2.276 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.417 4.498 4.501 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.030 4.273 3.853 1.00 0.00 H new ATOM 365 N GLY A 25 -3.549 1.782 2.975 1.00 0.00 N ATOM 366 CA GLY A 25 -3.461 0.333 2.989 1.00 0.00 C ATOM 367 C GLY A 25 -4.760 -0.331 2.578 1.00 0.00 C ATOM 368 O GLY A 25 -5.506 0.270 1.777 1.00 0.00 O ATOM 369 OXT GLY A 25 -5.031 -1.453 3.058 1.00 0.00 O ATOM 0 H GLY A 25 -4.207 2.165 2.296 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.665 0.014 2.316 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.186 -0.002 3.989 1.00 0.00 H new