USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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 -43:sc= 1.16 USER MOD Set 1.2: A 15 THR OG1 : rot -73:sc= 0.189 USER MOD Single : A 1 GLY N :NH3+ -124:sc= 0.0827 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.825 X(o=-0.82,f=-0.82) USER MOD Single : A 7 SER OG : rot -48:sc= 1.15 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.17 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.591 -4.735 -6.512 1.00 0.00 N ATOM 2 CA GLY A 1 -10.062 -4.688 -5.101 1.00 0.00 C ATOM 3 C GLY A 1 -8.919 -4.639 -4.108 1.00 0.00 C ATOM 4 O GLY A 1 -7.750 -4.690 -4.494 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.010 -3.946 -7.044 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.554 -4.656 -6.535 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.879 -5.636 -6.944 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.697 -3.813 -4.962 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.678 -5.564 -4.898 1.00 0.00 H new ATOM 10 N VAL A 2 -9.254 -4.543 -2.826 1.00 0.00 N ATOM 11 CA VAL A 2 -8.246 -4.487 -1.775 1.00 0.00 C ATOM 12 C VAL A 2 -8.648 -5.351 -0.582 1.00 0.00 C ATOM 13 O VAL A 2 -9.529 -4.986 0.195 1.00 0.00 O ATOM 14 CB VAL A 2 -8.008 -3.038 -1.302 1.00 0.00 C ATOM 15 CG1 VAL A 2 -9.296 -2.427 -0.767 1.00 0.00 C ATOM 16 CG2 VAL A 2 -6.910 -2.988 -0.250 1.00 0.00 C ATOM 0 H VAL A 2 -10.216 -4.502 -2.490 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.320 -4.874 -2.199 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.683 -2.449 -2.160 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.105 -1.405 -0.439 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.050 -2.421 -1.554 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.656 -3.017 0.076 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.759 -1.957 0.069 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.200 -3.595 0.608 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.983 -3.377 -0.672 1.00 0.00 H new ATOM 26 N VAL A 3 -7.999 -6.503 -0.449 1.00 0.00 N ATOM 27 CA VAL A 3 -8.287 -7.422 0.647 1.00 0.00 C ATOM 28 C VAL A 3 -7.107 -8.346 0.917 1.00 0.00 C ATOM 29 O VAL A 3 -7.282 -9.494 1.323 1.00 0.00 O ATOM 30 CB VAL A 3 -9.533 -8.277 0.355 1.00 0.00 C ATOM 31 CG1 VAL A 3 -10.785 -7.412 0.317 1.00 0.00 C ATOM 32 CG2 VAL A 3 -9.364 -9.035 -0.953 1.00 0.00 C ATOM 0 H VAL A 3 -7.270 -6.823 -1.087 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.475 -6.808 1.528 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.647 -9.002 1.161 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.653 -8.037 0.109 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.916 -6.918 1.280 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.684 -6.660 -0.465 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.254 -9.634 -1.144 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -9.222 -8.326 -1.769 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.494 -9.689 -0.885 1.00 0.00 H new ATOM 42 N ARG A 4 -5.909 -7.828 0.699 1.00 0.00 N ATOM 43 CA ARG A 4 -4.691 -8.601 0.912 1.00 0.00 C ATOM 44 C ARG A 4 -3.455 -7.712 0.820 1.00 0.00 C ATOM 45 O ARG A 4 -3.151 -7.166 -0.240 1.00 0.00 O ATOM 46 CB ARG A 4 -4.601 -9.737 -0.106 1.00 0.00 C ATOM 47 CG ARG A 4 -4.896 -9.301 -1.530 1.00 0.00 C ATOM 48 CD ARG A 4 -4.789 -10.465 -2.503 1.00 0.00 C ATOM 49 NE ARG A 4 -3.455 -11.060 -2.503 1.00 0.00 N ATOM 50 CZ ARG A 4 -3.148 -12.195 -3.128 1.00 0.00 C ATOM 51 NH1 ARG A 4 -4.078 -12.859 -3.805 1.00 0.00 N ATOM 52 NH2 ARG A 4 -1.911 -12.666 -3.077 1.00 0.00 N ATOM 0 H ARG A 4 -5.751 -6.874 0.374 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.730 -9.026 1.915 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.602 -10.170 -0.067 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.301 -10.524 0.177 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.898 -8.874 -1.581 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.199 -8.515 -1.823 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.525 -11.225 -2.240 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.032 -10.120 -3.508 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.715 -10.577 -1.994 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.032 -12.500 -3.848 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.838 -13.728 -4.282 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.193 -12.159 -2.559 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.676 -13.535 -3.556 1.00 0.00 H new ATOM 66 N GLN A 5 -2.747 -7.571 1.935 1.00 0.00 N ATOM 67 CA GLN A 5 -1.545 -6.749 1.979 1.00 0.00 C ATOM 68 C GLN A 5 -0.288 -7.608 1.883 1.00 0.00 C ATOM 69 O GLN A 5 -0.329 -8.817 2.113 1.00 0.00 O ATOM 70 CB GLN A 5 -1.517 -5.915 3.264 1.00 0.00 C ATOM 71 CG GLN A 5 -0.223 -5.142 3.466 1.00 0.00 C ATOM 72 CD GLN A 5 -0.274 -4.225 4.672 1.00 0.00 C ATOM 73 OE1 GLN A 5 -0.966 -4.503 5.651 1.00 0.00 O ATOM 74 NE2 GLN A 5 0.461 -3.120 4.605 1.00 0.00 N ATOM 0 H GLN A 5 -2.986 -8.016 2.821 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.565 -6.078 1.120 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.350 -5.212 3.248 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.672 -6.575 4.118 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.601 -5.845 3.584 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.014 -4.552 2.574 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.020 -2.929 3.774 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.466 -2.463 5.385 1.00 0.00 H new ATOM 83 N TRP A 6 0.826 -6.972 1.541 1.00 0.00 N ATOM 84 CA TRP A 6 2.101 -7.667 1.411 1.00 0.00 C ATOM 85 C TRP A 6 3.259 -6.700 1.683 1.00 0.00 C ATOM 86 O TRP A 6 3.099 -5.731 2.424 1.00 0.00 O ATOM 87 CB TRP A 6 2.212 -8.286 0.012 1.00 0.00 C ATOM 88 CG TRP A 6 2.410 -7.275 -1.075 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.527 -6.314 -1.466 1.00 0.00 C ATOM 90 CD2 TRP A 6 3.562 -7.129 -1.911 1.00 0.00 C ATOM 91 NE1 TRP A 6 2.058 -5.574 -2.495 1.00 0.00 N ATOM 92 CE2 TRP A 6 3.308 -6.056 -2.786 1.00 0.00 C ATOM 93 CE3 TRP A 6 4.786 -7.798 -2.005 1.00 0.00 C ATOM 94 CZ2 TRP A 6 4.232 -5.639 -3.741 1.00 0.00 C ATOM 95 CZ3 TRP A 6 5.701 -7.383 -2.952 1.00 0.00 C ATOM 96 CH2 TRP A 6 5.421 -6.313 -3.811 1.00 0.00 C ATOM 0 H TRP A 6 0.872 -5.972 1.348 1.00 0.00 H new ATOM 0 HA TRP A 6 2.154 -8.469 2.147 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.045 -8.989 -0.000 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.308 -8.859 -0.196 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.551 -6.157 -1.030 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.598 -4.794 -2.965 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.012 -8.625 -1.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.018 -4.813 -4.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.650 -7.893 -3.032 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.157 -6.014 -4.542 1.00 0.00 H new ATOM 107 N SER A 7 4.421 -6.960 1.085 1.00 0.00 N ATOM 108 CA SER A 7 5.587 -6.103 1.280 1.00 0.00 C ATOM 109 C SER A 7 5.692 -5.055 0.176 1.00 0.00 C ATOM 110 O SER A 7 6.792 -4.672 -0.224 1.00 0.00 O ATOM 111 CB SER A 7 6.862 -6.949 1.319 1.00 0.00 C ATOM 112 OG SER A 7 8.008 -6.136 1.502 1.00 0.00 O ATOM 0 H SER A 7 4.579 -7.754 0.464 1.00 0.00 H new ATOM 0 HA SER A 7 5.469 -5.585 2.232 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.795 -7.676 2.128 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.957 -7.513 0.391 1.00 0.00 H new ATOM 0 HG SER A 7 7.978 -5.382 0.876 1.00 0.00 H new ATOM 118 N GLY A 8 4.545 -4.589 -0.309 1.00 0.00 N ATOM 119 CA GLY A 8 4.537 -3.592 -1.363 1.00 0.00 C ATOM 120 C GLY A 8 4.526 -2.174 -0.826 1.00 0.00 C ATOM 121 O GLY A 8 5.052 -1.259 -1.459 1.00 0.00 O ATOM 0 H GLY A 8 3.622 -4.884 0.009 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.414 -3.730 -1.995 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.662 -3.744 -1.995 1.00 0.00 H new ATOM 125 N TYR A 9 3.925 -1.990 0.346 1.00 0.00 N ATOM 126 CA TYR A 9 3.845 -0.672 0.968 1.00 0.00 C ATOM 127 C TYR A 9 5.232 -0.050 1.108 1.00 0.00 C ATOM 128 O TYR A 9 6.085 -0.566 1.827 1.00 0.00 O ATOM 129 CB TYR A 9 3.174 -0.771 2.340 1.00 0.00 C ATOM 130 CG TYR A 9 3.082 0.551 3.067 1.00 0.00 C ATOM 131 CD1 TYR A 9 2.219 1.548 2.630 1.00 0.00 C ATOM 132 CD2 TYR A 9 3.856 0.801 4.194 1.00 0.00 C ATOM 133 CE1 TYR A 9 2.132 2.757 3.293 1.00 0.00 C ATOM 134 CE2 TYR A 9 3.775 2.008 4.862 1.00 0.00 C ATOM 135 CZ TYR A 9 2.911 2.982 4.408 1.00 0.00 C ATOM 136 OH TYR A 9 2.825 4.186 5.072 1.00 0.00 O ATOM 0 H TYR A 9 3.486 -2.737 0.884 1.00 0.00 H new ATOM 0 HA TYR A 9 3.244 -0.030 0.324 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.171 -1.178 2.216 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.730 -1.477 2.957 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.606 1.375 1.758 1.00 0.00 H new ATOM 0 HD2 TYR A 9 4.532 0.039 4.554 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.457 3.522 2.939 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.385 2.187 5.735 1.00 0.00 H new ATOM 0 HH TYR A 9 3.438 4.183 5.836 1.00 0.00 H new ATOM 146 N ASP A 10 5.447 1.064 0.414 1.00 0.00 N ATOM 147 CA ASP A 10 6.729 1.757 0.460 1.00 0.00 C ATOM 148 C ASP A 10 6.664 2.968 1.392 1.00 0.00 C ATOM 149 O ASP A 10 6.052 3.983 1.059 1.00 0.00 O ATOM 150 CB ASP A 10 7.141 2.205 -0.944 1.00 0.00 C ATOM 151 CG ASP A 10 8.501 2.872 -0.964 1.00 0.00 C ATOM 152 OD1 ASP A 10 8.560 4.105 -0.781 1.00 0.00 O ATOM 153 OD2 ASP A 10 9.509 2.161 -1.161 1.00 0.00 O ATOM 0 H ASP A 10 4.750 1.505 -0.186 1.00 0.00 H new ATOM 0 HA ASP A 10 7.474 1.062 0.848 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.154 1.341 -1.608 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.395 2.897 -1.335 1.00 0.00 H new ATOM 158 N PRO A 11 7.298 2.879 2.576 1.00 0.00 N ATOM 159 CA PRO A 11 7.306 3.975 3.548 1.00 0.00 C ATOM 160 C PRO A 11 8.098 5.171 3.037 1.00 0.00 C ATOM 161 O PRO A 11 7.741 6.323 3.288 1.00 0.00 O ATOM 162 CB PRO A 11 7.989 3.375 4.785 1.00 0.00 C ATOM 163 CG PRO A 11 8.070 1.906 4.544 1.00 0.00 C ATOM 164 CD PRO A 11 8.058 1.715 3.057 1.00 0.00 C ATOM 0 HA PRO A 11 6.301 4.345 3.750 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.982 3.802 4.927 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.418 3.590 5.688 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.978 1.491 4.981 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.229 1.390 5.008 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.067 1.695 2.645 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.580 0.777 2.775 1.00 0.00 H new ATOM 172 N ARG A 12 9.177 4.884 2.318 1.00 0.00 N ATOM 173 CA ARG A 12 10.030 5.928 1.761 1.00 0.00 C ATOM 174 C ARG A 12 9.221 6.916 0.926 1.00 0.00 C ATOM 175 O ARG A 12 9.565 8.095 0.838 1.00 0.00 O ATOM 176 CB ARG A 12 11.135 5.305 0.904 1.00 0.00 C ATOM 177 CG ARG A 12 12.040 4.360 1.677 1.00 0.00 C ATOM 178 CD ARG A 12 13.084 3.725 0.771 1.00 0.00 C ATOM 179 NE ARG A 12 12.475 2.928 -0.292 1.00 0.00 N ATOM 180 CZ ARG A 12 13.160 2.122 -1.099 1.00 0.00 C ATOM 181 NH1 ARG A 12 14.474 2.001 -0.967 1.00 0.00 N ATOM 182 NH2 ARG A 12 12.528 1.433 -2.038 1.00 0.00 N ATOM 0 H ARG A 12 9.483 3.934 2.106 1.00 0.00 H new ATOM 0 HA ARG A 12 10.480 6.472 2.591 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.679 4.763 0.075 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.740 6.101 0.470 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.536 4.905 2.480 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.439 3.580 2.145 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.703 4.506 0.329 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.744 3.093 1.365 1.00 0.00 H new ATOM 0 HE ARG A 12 11.466 2.994 -0.423 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.965 2.527 -0.244 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.994 1.382 -1.588 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.517 1.521 -2.142 1.00 0.00 H new ATOM 0 HH22 ARG A 12 13.052 0.815 -2.657 1.00 0.00 H new ATOM 196 N THR A 13 8.143 6.431 0.313 1.00 0.00 N ATOM 197 CA THR A 13 7.291 7.281 -0.512 1.00 0.00 C ATOM 198 C THR A 13 5.860 7.329 0.014 1.00 0.00 C ATOM 199 O THR A 13 4.962 7.852 -0.647 1.00 0.00 O ATOM 200 CB THR A 13 7.272 6.808 -1.977 1.00 0.00 C ATOM 201 OG1 THR A 13 6.762 5.472 -2.055 1.00 0.00 O ATOM 202 CG2 THR A 13 8.669 6.857 -2.580 1.00 0.00 C ATOM 0 H THR A 13 7.841 5.459 0.372 1.00 0.00 H new ATOM 0 HA THR A 13 7.719 8.282 -0.464 1.00 0.00 H new ATOM 0 HB THR A 13 6.624 7.478 -2.543 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.150 4.931 -1.336 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.630 6.518 -3.615 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.044 7.880 -2.546 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.334 6.208 -2.010 1.00 0.00 H new ATOM 210 N GLY A 14 5.658 6.787 1.209 1.00 0.00 N ATOM 211 CA GLY A 14 4.339 6.778 1.821 1.00 0.00 C ATOM 212 C GLY A 14 3.232 6.395 0.854 1.00 0.00 C ATOM 213 O GLY A 14 2.092 6.835 1.004 1.00 0.00 O ATOM 0 H GLY A 14 6.389 6.350 1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.339 6.080 2.658 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.129 7.766 2.230 1.00 0.00 H new ATOM 217 N THR A 15 3.565 5.575 -0.137 1.00 0.00 N ATOM 218 CA THR A 15 2.588 5.140 -1.125 1.00 0.00 C ATOM 219 C THR A 15 2.842 3.702 -1.557 1.00 0.00 C ATOM 220 O THR A 15 3.976 3.222 -1.523 1.00 0.00 O ATOM 221 CB THR A 15 2.603 6.046 -2.370 1.00 0.00 C ATOM 222 OG1 THR A 15 3.919 6.082 -2.935 1.00 0.00 O ATOM 223 CG2 THR A 15 2.157 7.458 -2.018 1.00 0.00 C ATOM 0 H THR A 15 4.503 5.199 -0.276 1.00 0.00 H new ATOM 0 HA THR A 15 1.610 5.206 -0.648 1.00 0.00 H new ATOM 0 HB THR A 15 1.906 5.634 -3.100 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.505 6.623 -2.365 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.176 8.079 -2.913 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.144 7.430 -1.617 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.831 7.877 -1.271 1.00 0.00 H new ATOM 231 N TRP A 16 1.779 3.018 -1.963 1.00 0.00 N ATOM 232 CA TRP A 16 1.879 1.633 -2.405 1.00 0.00 C ATOM 233 C TRP A 16 2.353 1.559 -3.853 1.00 0.00 C ATOM 234 O TRP A 16 2.505 2.583 -4.518 1.00 0.00 O ATOM 235 CB TRP A 16 0.525 0.939 -2.256 1.00 0.00 C ATOM 236 CG TRP A 16 0.051 0.869 -0.836 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.260 1.923 -0.023 1.00 0.00 C ATOM 238 CD2 TRP A 16 -0.167 -0.314 -0.059 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.658 1.467 1.209 1.00 0.00 N ATOM 240 CE2 TRP A 16 -0.609 0.099 1.213 1.00 0.00 C ATOM 241 CE3 TRP A 16 -0.031 -1.681 -0.314 1.00 0.00 C ATOM 242 CZ2 TRP A 16 -0.917 -0.807 2.225 1.00 0.00 C ATOM 243 CZ3 TRP A 16 -0.337 -2.579 0.692 1.00 0.00 C ATOM 244 CH2 TRP A 16 -0.776 -2.139 1.947 1.00 0.00 C ATOM 0 H TRP A 16 0.835 3.402 -1.995 1.00 0.00 H new ATOM 0 HA TRP A 16 2.612 1.123 -1.780 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.216 1.470 -2.854 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.595 -0.071 -2.659 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.201 2.963 -0.308 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -0.944 2.052 1.994 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.307 -2.030 -1.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -1.255 -0.470 3.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -0.236 -3.638 0.507 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -1.008 -2.866 2.711 1.00 0.00 H new ATOM 255 N ARG A 17 2.588 0.343 -4.338 1.00 0.00 N ATOM 256 CA ARG A 17 3.051 0.145 -5.708 1.00 0.00 C ATOM 257 C ARG A 17 2.233 -0.923 -6.423 1.00 0.00 C ATOM 258 O ARG A 17 1.855 -0.757 -7.583 1.00 0.00 O ATOM 259 CB ARG A 17 4.531 -0.237 -5.716 1.00 0.00 C ATOM 260 CG ARG A 17 4.847 -1.470 -4.884 1.00 0.00 C ATOM 261 CD ARG A 17 6.331 -1.799 -4.918 1.00 0.00 C ATOM 262 NE ARG A 17 7.148 -0.702 -4.406 1.00 0.00 N ATOM 263 CZ ARG A 17 8.477 -0.738 -4.330 1.00 0.00 C ATOM 264 NH1 ARG A 17 9.142 -1.815 -4.733 1.00 0.00 N ATOM 265 NH2 ARG A 17 9.142 0.303 -3.851 1.00 0.00 N ATOM 0 H ARG A 17 2.466 -0.518 -3.804 1.00 0.00 H new ATOM 0 HA ARG A 17 2.919 1.085 -6.243 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.847 -0.413 -6.744 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.116 0.603 -5.342 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.533 -1.305 -3.853 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.276 -2.319 -5.259 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.517 -2.696 -4.327 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.629 -2.025 -5.942 1.00 0.00 H new ATOM 0 HE ARG A 17 6.672 0.142 -4.088 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.635 -2.619 -5.103 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.160 -1.838 -4.673 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.636 1.132 -3.540 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.160 0.275 -3.793 1.00 0.00 H new ATOM 279 N SER A 18 1.962 -2.019 -5.727 1.00 0.00 N ATOM 280 CA SER A 18 1.192 -3.117 -6.298 1.00 0.00 C ATOM 281 C SER A 18 -0.241 -2.688 -6.586 1.00 0.00 C ATOM 282 O SER A 18 -0.579 -1.508 -6.493 1.00 0.00 O ATOM 283 CB SER A 18 1.192 -4.315 -5.348 1.00 0.00 C ATOM 284 OG SER A 18 0.529 -5.425 -5.928 1.00 0.00 O ATOM 0 H SER A 18 2.264 -2.172 -4.765 1.00 0.00 H new ATOM 0 HA SER A 18 1.663 -3.404 -7.238 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.218 -4.588 -5.102 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.702 -4.042 -4.413 1.00 0.00 H new ATOM 0 HG SER A 18 0.544 -6.179 -5.302 1.00 0.00 H new ATOM 290 N SER A 19 -1.080 -3.657 -6.936 1.00 0.00 N ATOM 291 CA SER A 19 -2.481 -3.386 -7.234 1.00 0.00 C ATOM 292 C SER A 19 -3.249 -2.994 -5.973 1.00 0.00 C ATOM 293 O SER A 19 -4.377 -2.507 -6.053 1.00 0.00 O ATOM 294 CB SER A 19 -3.132 -4.610 -7.880 1.00 0.00 C ATOM 295 OG SER A 19 -2.484 -4.954 -9.092 1.00 0.00 O ATOM 0 H SER A 19 -0.814 -4.638 -7.020 1.00 0.00 H new ATOM 0 HA SER A 19 -2.519 -2.549 -7.931 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.091 -5.453 -7.191 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.185 -4.406 -8.073 1.00 0.00 H new ATOM 0 HG SER A 19 -2.918 -5.740 -9.483 1.00 0.00 H new ATOM 301 N ILE A 20 -2.636 -3.206 -4.810 1.00 0.00 N ATOM 302 CA ILE A 20 -3.274 -2.870 -3.544 1.00 0.00 C ATOM 303 C ILE A 20 -3.552 -1.374 -3.459 1.00 0.00 C ATOM 304 O ILE A 20 -2.851 -0.568 -4.071 1.00 0.00 O ATOM 305 CB ILE A 20 -2.406 -3.295 -2.342 1.00 0.00 C ATOM 306 CG1 ILE A 20 -2.055 -4.780 -2.433 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.127 -3.000 -1.034 1.00 0.00 C ATOM 308 CD1 ILE A 20 -3.265 -5.683 -2.535 1.00 0.00 C ATOM 0 H ILE A 20 -1.702 -3.607 -4.721 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.216 -3.417 -3.505 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.481 -2.719 -2.365 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.417 -4.941 -3.302 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.474 -5.062 -1.555 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.501 -3.306 -0.196 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.330 -1.931 -0.964 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.067 -3.551 -1.004 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.940 -6.722 -2.596 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.893 -5.551 -1.654 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.835 -5.428 -3.429 1.00 0.00 H new ATOM 320 N ALA A 21 -4.577 -1.006 -2.696 1.00 0.00 N ATOM 321 CA ALA A 21 -4.942 0.396 -2.535 1.00 0.00 C ATOM 322 C ALA A 21 -3.743 1.225 -2.091 1.00 0.00 C ATOM 323 O ALA A 21 -3.129 0.946 -1.060 1.00 0.00 O ATOM 324 CB ALA A 21 -6.081 0.537 -1.538 1.00 0.00 C ATOM 0 H ALA A 21 -5.168 -1.658 -2.181 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.275 0.772 -3.502 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.341 1.590 -1.429 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.949 -0.016 -1.897 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.771 0.139 -0.572 1.00 0.00 H new ATOM 330 N TYR A 22 -3.413 2.246 -2.872 1.00 0.00 N ATOM 331 CA TYR A 22 -2.281 3.110 -2.564 1.00 0.00 C ATOM 332 C TYR A 22 -2.713 4.307 -1.726 1.00 0.00 C ATOM 333 O TYR A 22 -3.898 4.635 -1.653 1.00 0.00 O ATOM 334 CB TYR A 22 -1.606 3.591 -3.850 1.00 0.00 C ATOM 335 CG TYR A 22 -2.480 4.490 -4.696 1.00 0.00 C ATOM 336 CD1 TYR A 22 -3.464 3.959 -5.523 1.00 0.00 C ATOM 337 CD2 TYR A 22 -2.321 5.870 -4.668 1.00 0.00 C ATOM 338 CE1 TYR A 22 -4.263 4.779 -6.297 1.00 0.00 C ATOM 339 CE2 TYR A 22 -3.116 6.696 -5.440 1.00 0.00 C ATOM 340 CZ TYR A 22 -4.086 6.146 -6.252 1.00 0.00 C ATOM 341 OH TYR A 22 -4.879 6.965 -7.022 1.00 0.00 O ATOM 0 H TYR A 22 -3.914 2.496 -3.724 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.566 2.525 -1.985 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.692 4.126 -3.592 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.312 2.724 -4.442 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.606 2.889 -5.561 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.564 6.304 -4.032 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.023 4.351 -6.934 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.978 7.767 -5.408 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.626 7.900 -6.873 1.00 0.00 H new ATOM 351 N GLY A 23 -1.741 4.953 -1.095 1.00 0.00 N ATOM 352 CA GLY A 23 -2.032 6.110 -0.268 1.00 0.00 C ATOM 353 C GLY A 23 -2.102 5.766 1.206 1.00 0.00 C ATOM 354 O GLY A 23 -1.805 6.603 2.060 1.00 0.00 O ATOM 0 H GLY A 23 -0.755 4.697 -1.141 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.264 6.867 -0.425 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.980 6.547 -0.581 1.00 0.00 H new ATOM 358 N GLY A 24 -2.493 4.533 1.506 1.00 0.00 N ATOM 359 CA GLY A 24 -2.593 4.103 2.889 1.00 0.00 C ATOM 360 C GLY A 24 -3.562 2.951 3.069 1.00 0.00 C ATOM 361 O GLY A 24 -4.768 3.108 2.874 1.00 0.00 O ATOM 0 H GLY A 24 -2.743 3.823 0.817 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.607 3.804 3.245 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.913 4.943 3.505 1.00 0.00 H new ATOM 365 N GLY A 25 -3.036 1.789 3.442 1.00 0.00 N ATOM 366 CA GLY A 25 -3.876 0.624 3.642 1.00 0.00 C ATOM 367 C GLY A 25 -4.106 0.318 5.110 1.00 0.00 C ATOM 368 O GLY A 25 -3.304 -0.445 5.689 1.00 0.00 O ATOM 369 OXT GLY A 25 -5.084 0.844 5.680 1.00 0.00 O ATOM 0 H GLY A 25 -2.042 1.634 3.609 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.837 0.785 3.153 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.415 -0.239 3.162 1.00 0.00 H new TER 373 GLY A 25