USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 349 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 32 HIS : no HD1:sc= -10.2! C(o=-7!,f=-15!) USER MOD Set 1.2: A 35 THR OG1 : rot -124:sc= 1.81 USER MOD Set 1.3: A 37 THR OG1 : rot 105:sc= 1.31 USER MOD Single : A 1 ASP N :NH3+ -116:sc= 0.0913 (180deg=-0.181) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.166 K(o=-0.17,f=-1.7!) USER MOD Single : A 7 ASN :FLIP amide:sc= -0.457 F(o=-1.9!,f=-0.46) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.00717 USER MOD Single : A 13 SER OG : rot 180:sc= -2.38! USER MOD Single : A 20 MET CE :methyl -172:sc= 0 (180deg=-0.0137) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0574 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -2.15! USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -2.39 K(o=-2.4,f=-3.3!) USER MOD Single : A 47 SER OG : rot 180:sc= -0.0781 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.628 7.702 16.450 1.00 0.00 N ATOM 2 CA ASP A 1 -10.302 6.253 16.311 1.00 0.00 C ATOM 3 C ASP A 1 -9.224 6.054 15.242 1.00 0.00 C ATOM 4 O ASP A 1 -8.578 6.991 14.817 1.00 0.00 O ATOM 5 CB ASP A 1 -11.612 5.592 15.880 1.00 0.00 C ATOM 6 CG ASP A 1 -11.957 6.022 14.453 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.484 5.379 13.531 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.688 6.988 14.307 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.366 8.027 17.403 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.098 8.247 15.741 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.648 7.844 16.304 1.00 0.00 H new ATOM 0 HA ASP A 1 -9.915 5.826 17.236 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.518 4.507 15.931 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.415 5.875 16.560 1.00 0.00 H new ATOM 13 N SER A 2 -9.025 4.841 14.804 1.00 0.00 N ATOM 14 CA SER A 2 -7.989 4.584 13.763 1.00 0.00 C ATOM 15 C SER A 2 -8.649 4.107 12.466 1.00 0.00 C ATOM 16 O SER A 2 -9.790 3.694 12.456 1.00 0.00 O ATOM 17 CB SER A 2 -7.103 3.485 14.350 1.00 0.00 C ATOM 18 OG SER A 2 -6.349 4.019 15.432 1.00 0.00 O ATOM 0 H SER A 2 -9.535 4.017 15.122 1.00 0.00 H new ATOM 0 HA SER A 2 -7.419 5.480 13.517 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.716 2.652 14.695 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.434 3.093 13.584 1.00 0.00 H new ATOM 0 HG SER A 2 -5.781 3.317 15.813 1.00 0.00 H new ATOM 24 N PHE A 3 -7.938 4.161 11.373 1.00 0.00 N ATOM 25 CA PHE A 3 -8.526 3.710 10.078 1.00 0.00 C ATOM 26 C PHE A 3 -9.844 4.443 9.812 1.00 0.00 C ATOM 27 O PHE A 3 -10.669 3.998 9.040 1.00 0.00 O ATOM 28 CB PHE A 3 -8.773 2.212 10.255 1.00 0.00 C ATOM 29 CG PHE A 3 -7.466 1.466 10.122 1.00 0.00 C ATOM 30 CD1 PHE A 3 -7.026 1.047 8.861 1.00 0.00 C ATOM 31 CD2 PHE A 3 -6.697 1.195 11.259 1.00 0.00 C ATOM 32 CE1 PHE A 3 -5.815 0.355 8.737 1.00 0.00 C ATOM 33 CE2 PHE A 3 -5.485 0.503 11.135 1.00 0.00 C ATOM 34 CZ PHE A 3 -5.044 0.084 9.874 1.00 0.00 C ATOM 0 H PHE A 3 -6.977 4.497 11.320 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.870 3.918 9.232 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.216 2.019 11.232 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.483 1.859 9.507 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.620 1.257 7.984 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -7.037 1.519 12.231 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.476 0.030 7.764 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.891 0.293 12.012 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.109 -0.448 9.778 1.00 0.00 H new ATOM 44 N TRP A 4 -10.049 5.565 10.448 1.00 0.00 N ATOM 45 CA TRP A 4 -11.313 6.326 10.234 1.00 0.00 C ATOM 46 C TRP A 4 -11.538 6.577 8.739 1.00 0.00 C ATOM 47 O TRP A 4 -12.658 6.653 8.275 1.00 0.00 O ATOM 48 CB TRP A 4 -11.109 7.648 10.974 1.00 0.00 C ATOM 49 CG TRP A 4 -9.953 8.382 10.374 1.00 0.00 C ATOM 50 CD1 TRP A 4 -8.660 8.232 10.744 1.00 0.00 C ATOM 51 CD2 TRP A 4 -9.959 9.375 9.308 1.00 0.00 C ATOM 52 NE1 TRP A 4 -7.873 9.069 9.974 1.00 0.00 N ATOM 53 CE2 TRP A 4 -8.628 9.794 9.073 1.00 0.00 C ATOM 54 CE3 TRP A 4 -10.982 9.947 8.528 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -8.322 10.747 8.101 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -10.677 10.906 7.549 1.00 0.00 C ATOM 57 CH2 TRP A 4 -9.350 11.306 7.336 1.00 0.00 C ATOM 0 H TRP A 4 -9.395 5.988 11.107 1.00 0.00 H new ATOM 0 HA TRP A 4 -12.186 5.784 10.598 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -12.012 8.256 10.911 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -10.925 7.460 12.032 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -8.301 7.567 11.515 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.859 9.142 10.061 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -12.008 9.646 8.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.298 11.051 7.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -11.469 11.338 6.956 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -9.122 12.045 6.582 1.00 0.00 H new ATOM 68 N ASN A 5 -10.482 6.706 7.984 1.00 0.00 N ATOM 69 CA ASN A 5 -10.638 6.953 6.521 1.00 0.00 C ATOM 70 C ASN A 5 -11.711 6.029 5.938 1.00 0.00 C ATOM 71 O ASN A 5 -11.642 4.826 6.090 1.00 0.00 O ATOM 72 CB ASN A 5 -9.269 6.631 5.919 1.00 0.00 C ATOM 73 CG ASN A 5 -8.527 7.934 5.615 1.00 0.00 C ATOM 74 OD1 ASN A 5 -9.128 8.910 5.213 1.00 0.00 O ATOM 75 ND2 ASN A 5 -7.235 7.990 5.792 1.00 0.00 N ATOM 0 H ASN A 5 -9.519 6.651 8.315 1.00 0.00 H new ATOM 0 HA ASN A 5 -10.950 7.975 6.306 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -8.689 6.023 6.613 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -9.389 6.047 5.007 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.730 8.853 5.593 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -6.730 7.170 6.130 1.00 0.00 H new ATOM 82 N PRO A 6 -12.674 6.628 5.287 1.00 0.00 N ATOM 83 CA PRO A 6 -13.777 5.848 4.672 1.00 0.00 C ATOM 84 C PRO A 6 -13.289 5.143 3.403 1.00 0.00 C ATOM 85 O PRO A 6 -13.830 4.134 2.996 1.00 0.00 O ATOM 86 CB PRO A 6 -14.821 6.907 4.337 1.00 0.00 C ATOM 87 CG PRO A 6 -14.052 8.183 4.193 1.00 0.00 C ATOM 88 CD PRO A 6 -12.826 8.070 5.063 1.00 0.00 C ATOM 0 HA PRO A 6 -14.165 5.066 5.325 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -15.351 6.661 3.417 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -15.570 6.985 5.125 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -13.771 8.347 3.153 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -14.661 9.035 4.496 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -11.949 8.491 4.572 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -12.954 8.608 6.003 1.00 0.00 H new ATOM 96 N ASN A 7 -12.272 5.667 2.776 1.00 0.00 N ATOM 97 CA ASN A 7 -11.751 5.027 1.533 1.00 0.00 C ATOM 98 C ASN A 7 -10.464 4.256 1.834 1.00 0.00 C ATOM 99 O ASN A 7 -9.499 4.327 1.100 1.00 0.00 O ATOM 100 CB ASN A 7 -11.467 6.190 0.580 1.00 0.00 C ATOM 101 CG ASN A 7 -11.222 5.648 -0.830 1.00 0.00 C ATOM 102 OD1 ASN A 7 -11.965 6.070 -1.816 1.00 0.00 O flip ATOM 103 ND2 ASN A 7 -10.344 4.834 -1.035 1.00 0.00 N flip ATOM 0 H ASN A 7 -11.779 6.510 3.070 1.00 0.00 H new ATOM 0 HA ASN A 7 -12.457 4.313 1.109 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -12.309 6.882 0.574 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -10.597 6.750 0.922 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.764 4.505 -0.264 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.187 4.480 -1.979 1.00 0.00 H new ATOM 110 N ALA A 8 -10.442 3.517 2.910 1.00 0.00 N ATOM 111 CA ALA A 8 -9.217 2.742 3.257 1.00 0.00 C ATOM 112 C ALA A 8 -8.937 1.685 2.185 1.00 0.00 C ATOM 113 O ALA A 8 -7.811 1.274 1.984 1.00 0.00 O ATOM 114 CB ALA A 8 -9.535 2.078 4.597 1.00 0.00 C ATOM 0 H ALA A 8 -11.219 3.417 3.563 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.331 3.374 3.316 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.679 1.486 4.922 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.750 2.845 5.341 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.403 1.429 4.484 1.00 0.00 H new ATOM 120 N PHE A 9 -9.953 1.241 1.498 1.00 0.00 N ATOM 121 CA PHE A 9 -9.744 0.210 0.441 1.00 0.00 C ATOM 122 C PHE A 9 -8.904 0.787 -0.703 1.00 0.00 C ATOM 123 O PHE A 9 -9.267 1.771 -1.316 1.00 0.00 O ATOM 124 CB PHE A 9 -11.146 -0.146 -0.051 1.00 0.00 C ATOM 125 CG PHE A 9 -11.164 -1.579 -0.529 1.00 0.00 C ATOM 126 CD1 PHE A 9 -10.621 -2.591 0.272 1.00 0.00 C ATOM 127 CD2 PHE A 9 -11.723 -1.894 -1.773 1.00 0.00 C ATOM 128 CE1 PHE A 9 -10.637 -3.919 -0.172 1.00 0.00 C ATOM 129 CE2 PHE A 9 -11.739 -3.222 -2.217 1.00 0.00 C ATOM 130 CZ PHE A 9 -11.196 -4.234 -1.415 1.00 0.00 C ATOM 0 H PHE A 9 -10.918 1.547 1.622 1.00 0.00 H new ATOM 0 HA PHE A 9 -9.211 -0.663 0.817 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -11.870 -0.010 0.752 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -11.439 0.522 -0.861 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -10.190 -2.347 1.232 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -12.142 -1.113 -2.390 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -10.218 -4.700 0.445 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -12.170 -3.466 -3.177 1.00 0.00 H new ATOM 0 HZ PHE A 9 -11.209 -5.258 -1.757 1.00 0.00 H new ATOM 140 N GLU A 10 -7.786 0.180 -0.994 1.00 0.00 N ATOM 141 CA GLU A 10 -6.925 0.696 -2.098 1.00 0.00 C ATOM 142 C GLU A 10 -5.886 -0.357 -2.493 1.00 0.00 C ATOM 143 O GLU A 10 -6.005 -1.518 -2.155 1.00 0.00 O ATOM 144 CB GLU A 10 -6.241 1.936 -1.522 1.00 0.00 C ATOM 145 CG GLU A 10 -6.005 2.954 -2.640 1.00 0.00 C ATOM 146 CD GLU A 10 -6.635 4.293 -2.253 1.00 0.00 C ATOM 147 OE1 GLU A 10 -7.853 4.359 -2.202 1.00 0.00 O ATOM 148 OE2 GLU A 10 -5.891 5.230 -2.014 1.00 0.00 O ATOM 0 H GLU A 10 -7.431 -0.649 -0.517 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.499 0.928 -2.995 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.860 2.376 -0.740 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.293 1.660 -1.061 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.936 3.079 -2.812 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.438 2.592 -3.573 1.00 0.00 H new ATOM 155 N THR A 11 -4.867 0.040 -3.204 1.00 0.00 N ATOM 156 CA THR A 11 -3.820 -0.937 -3.619 1.00 0.00 C ATOM 157 C THR A 11 -2.729 -1.030 -2.550 1.00 0.00 C ATOM 158 O THR A 11 -2.879 -0.531 -1.452 1.00 0.00 O ATOM 159 CB THR A 11 -3.250 -0.374 -4.922 1.00 0.00 C ATOM 160 OG1 THR A 11 -4.273 0.314 -5.626 1.00 0.00 O ATOM 161 CG2 THR A 11 -2.714 -1.518 -5.784 1.00 0.00 C ATOM 0 H THR A 11 -4.714 0.999 -3.516 1.00 0.00 H new ATOM 0 HA THR A 11 -4.220 -1.942 -3.750 1.00 0.00 H new ATOM 0 HB THR A 11 -2.438 0.317 -4.695 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.909 0.677 -6.460 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.308 -1.115 -6.712 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.928 -2.044 -5.242 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.523 -2.211 -6.013 1.00 0.00 H new ATOM 169 N ASP A 12 -1.631 -1.664 -2.860 1.00 0.00 N ATOM 170 CA ASP A 12 -0.533 -1.786 -1.858 1.00 0.00 C ATOM 171 C ASP A 12 -0.312 -0.446 -1.151 1.00 0.00 C ATOM 172 O ASP A 12 -0.677 0.599 -1.651 1.00 0.00 O ATOM 173 CB ASP A 12 0.703 -2.175 -2.670 1.00 0.00 C ATOM 174 CG ASP A 12 1.340 -3.425 -2.062 1.00 0.00 C ATOM 175 OD1 ASP A 12 1.152 -3.646 -0.877 1.00 0.00 O ATOM 176 OD2 ASP A 12 2.007 -4.141 -2.791 1.00 0.00 O ATOM 0 H ASP A 12 -1.447 -2.102 -3.762 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.759 -2.520 -1.084 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.425 -2.363 -3.707 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.420 -1.354 -2.676 1.00 0.00 H new ATOM 181 N SER A 13 0.283 -0.470 0.010 1.00 0.00 N ATOM 182 CA SER A 13 0.527 0.802 0.749 1.00 0.00 C ATOM 183 C SER A 13 1.722 1.544 0.150 1.00 0.00 C ATOM 184 O SER A 13 1.715 2.753 0.023 1.00 0.00 O ATOM 185 CB SER A 13 0.825 0.372 2.184 1.00 0.00 C ATOM 186 OG SER A 13 2.201 0.031 2.295 1.00 0.00 O ATOM 0 H SER A 13 0.611 -1.314 0.479 1.00 0.00 H new ATOM 0 HA SER A 13 -0.324 1.481 0.694 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.581 1.178 2.876 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.204 -0.481 2.457 1.00 0.00 H new ATOM 0 HG SER A 13 2.397 -0.244 3.215 1.00 0.00 H new ATOM 192 N ASP A 14 2.747 0.830 -0.219 1.00 0.00 N ATOM 193 CA ASP A 14 3.945 1.491 -0.811 1.00 0.00 C ATOM 194 C ASP A 14 4.997 0.444 -1.185 1.00 0.00 C ATOM 195 O ASP A 14 6.140 0.525 -0.777 1.00 0.00 O ATOM 196 CB ASP A 14 4.471 2.415 0.289 1.00 0.00 C ATOM 197 CG ASP A 14 4.736 1.601 1.557 1.00 0.00 C ATOM 198 OD1 ASP A 14 4.385 0.432 1.570 1.00 0.00 O ATOM 199 OD2 ASP A 14 5.285 2.160 2.492 1.00 0.00 O ATOM 0 H ASP A 14 2.808 -0.185 -0.137 1.00 0.00 H new ATOM 0 HA ASP A 14 3.707 2.039 -1.723 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.388 2.904 -0.040 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.746 3.202 0.495 1.00 0.00 H new ATOM 204 N LEU A 15 4.622 -0.539 -1.957 1.00 0.00 N ATOM 205 CA LEU A 15 5.602 -1.591 -2.355 1.00 0.00 C ATOM 206 C LEU A 15 6.255 -1.225 -3.690 1.00 0.00 C ATOM 207 O LEU A 15 5.810 -0.321 -4.371 1.00 0.00 O ATOM 208 CB LEU A 15 4.773 -2.869 -2.499 1.00 0.00 C ATOM 209 CG LEU A 15 4.553 -3.494 -1.121 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.906 -3.739 -0.448 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.719 -2.544 -0.259 1.00 0.00 C ATOM 0 H LEU A 15 3.680 -0.660 -2.330 1.00 0.00 H new ATOM 0 HA LEU A 15 6.405 -1.705 -1.627 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.814 -2.642 -2.964 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.285 -3.575 -3.153 1.00 0.00 H new ATOM 0 HG LEU A 15 4.027 -4.442 -1.232 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.748 -4.185 0.534 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.501 -4.415 -1.062 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.434 -2.792 -0.336 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.561 -2.988 0.724 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.246 -1.596 -0.148 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.755 -2.370 -0.737 1.00 0.00 H new ATOM 223 N PRO A 16 7.294 -1.944 -4.022 1.00 0.00 N ATOM 224 CA PRO A 16 8.016 -1.695 -5.294 1.00 0.00 C ATOM 225 C PRO A 16 7.154 -2.110 -6.489 1.00 0.00 C ATOM 226 O PRO A 16 5.951 -2.236 -6.383 1.00 0.00 O ATOM 227 CB PRO A 16 9.258 -2.577 -5.178 1.00 0.00 C ATOM 228 CG PRO A 16 8.871 -3.656 -4.221 1.00 0.00 C ATOM 229 CD PRO A 16 7.888 -3.048 -3.257 1.00 0.00 C ATOM 0 HA PRO A 16 8.261 -0.645 -5.452 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.542 -2.990 -6.146 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.113 -2.010 -4.810 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.425 -4.499 -4.748 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.745 -4.037 -3.693 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.134 -3.770 -2.944 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.381 -2.690 -2.353 1.00 0.00 H new ATOM 237 N ALA A 17 7.758 -2.319 -7.625 1.00 0.00 N ATOM 238 CA ALA A 17 6.970 -2.720 -8.825 1.00 0.00 C ATOM 239 C ALA A 17 7.014 -4.239 -9.010 1.00 0.00 C ATOM 240 O ALA A 17 8.066 -4.825 -9.177 1.00 0.00 O ATOM 241 CB ALA A 17 7.649 -2.015 -9.999 1.00 0.00 C ATOM 0 H ALA A 17 8.763 -2.230 -7.775 1.00 0.00 H new ATOM 0 HA ALA A 17 5.919 -2.445 -8.737 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.126 -2.261 -10.923 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.621 -0.937 -9.842 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.686 -2.344 -10.071 1.00 0.00 H new ATOM 247 N GLY A 18 5.877 -4.879 -8.986 1.00 0.00 N ATOM 248 CA GLY A 18 5.849 -6.359 -9.165 1.00 0.00 C ATOM 249 C GLY A 18 5.650 -7.037 -7.810 1.00 0.00 C ATOM 250 O GLY A 18 5.727 -8.242 -7.695 1.00 0.00 O ATOM 0 H GLY A 18 4.966 -4.441 -8.850 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.043 -6.638 -9.844 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.780 -6.698 -9.619 1.00 0.00 H new ATOM 254 N TRP A 19 5.393 -6.277 -6.782 1.00 0.00 N ATOM 255 CA TRP A 19 5.184 -6.890 -5.440 1.00 0.00 C ATOM 256 C TRP A 19 3.783 -6.549 -4.926 1.00 0.00 C ATOM 257 O TRP A 19 3.342 -5.419 -5.002 1.00 0.00 O ATOM 258 CB TRP A 19 6.261 -6.272 -4.552 1.00 0.00 C ATOM 259 CG TRP A 19 7.516 -7.078 -4.668 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.593 -6.734 -5.410 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.840 -8.354 -4.043 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.560 -7.715 -5.277 1.00 0.00 N ATOM 263 CE2 TRP A 19 9.142 -8.735 -4.445 1.00 0.00 C ATOM 264 CE3 TRP A 19 7.139 -9.210 -3.173 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.728 -9.922 -4.002 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.726 -10.405 -2.725 1.00 0.00 C ATOM 267 CH2 TRP A 19 9.017 -10.760 -3.139 1.00 0.00 C ATOM 0 H TRP A 19 5.319 -5.260 -6.812 1.00 0.00 H new ATOM 0 HA TRP A 19 5.257 -7.977 -5.458 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.448 -5.241 -4.851 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.925 -6.248 -3.515 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.684 -5.840 -6.009 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.470 -7.688 -5.737 1.00 0.00 H new ATOM 0 HE3 TRP A 19 6.143 -8.946 -2.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.723 -10.191 -4.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 7.179 -11.054 -2.057 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.462 -11.681 -2.791 1.00 0.00 H new ATOM 278 N MET A 20 3.074 -7.520 -4.421 1.00 0.00 N ATOM 279 CA MET A 20 1.695 -7.255 -3.920 1.00 0.00 C ATOM 280 C MET A 20 1.575 -7.605 -2.435 1.00 0.00 C ATOM 281 O MET A 20 2.422 -8.263 -1.868 1.00 0.00 O ATOM 282 CB MET A 20 0.798 -8.174 -4.750 1.00 0.00 C ATOM 283 CG MET A 20 1.116 -7.997 -6.235 1.00 0.00 C ATOM 284 SD MET A 20 1.062 -6.237 -6.657 1.00 0.00 S ATOM 285 CE MET A 20 -0.724 -6.125 -6.933 1.00 0.00 C ATOM 0 H MET A 20 3.389 -8.486 -4.333 1.00 0.00 H new ATOM 0 HA MET A 20 1.424 -6.204 -4.015 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.953 -9.212 -4.456 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.250 -7.942 -4.562 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.102 -8.406 -6.458 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.397 -8.549 -6.840 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.968 -5.146 -7.346 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.033 -6.901 -7.633 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.248 -6.260 -5.987 1.00 0.00 H new ATOM 295 N ARG A 21 0.514 -7.174 -1.811 1.00 0.00 N ATOM 296 CA ARG A 21 0.307 -7.485 -0.367 1.00 0.00 C ATOM 297 C ARG A 21 -1.009 -8.249 -0.193 1.00 0.00 C ATOM 298 O ARG A 21 -2.078 -7.708 -0.397 1.00 0.00 O ATOM 299 CB ARG A 21 0.240 -6.124 0.327 1.00 0.00 C ATOM 300 CG ARG A 21 0.078 -6.325 1.835 1.00 0.00 C ATOM 301 CD ARG A 21 -0.226 -4.979 2.498 1.00 0.00 C ATOM 302 NE ARG A 21 -1.358 -5.255 3.425 1.00 0.00 N ATOM 303 CZ ARG A 21 -2.031 -4.265 3.945 1.00 0.00 C ATOM 304 NH1 ARG A 21 -2.942 -3.653 3.239 1.00 0.00 N ATOM 305 NH2 ARG A 21 -1.791 -3.885 5.170 1.00 0.00 N ATOM 0 H ARG A 21 -0.224 -6.616 -2.241 1.00 0.00 H new ATOM 0 HA ARG A 21 1.100 -8.107 0.049 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.146 -5.554 0.121 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.596 -5.545 -0.065 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.728 -7.031 2.034 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.988 -6.753 2.256 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.642 -4.599 3.037 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.496 -4.226 1.758 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.607 -6.217 3.654 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.128 -3.948 2.281 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.468 -2.879 3.646 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.077 -4.362 5.721 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.317 -3.111 5.576 1.00 0.00 H new ATOM 319 N VAL A 22 -0.947 -9.502 0.165 1.00 0.00 N ATOM 320 CA VAL A 22 -2.206 -10.285 0.329 1.00 0.00 C ATOM 321 C VAL A 22 -2.461 -10.610 1.802 1.00 0.00 C ATOM 322 O VAL A 22 -1.570 -10.557 2.628 1.00 0.00 O ATOM 323 CB VAL A 22 -1.984 -11.570 -0.463 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.325 -12.270 -0.683 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.355 -11.236 -1.818 1.00 0.00 C ATOM 0 H VAL A 22 -0.085 -10.016 0.350 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.073 -9.727 -0.023 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.316 -12.228 0.094 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.168 -13.188 -1.249 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.773 -12.510 0.281 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.992 -11.611 -1.239 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.197 -12.155 -2.382 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.021 -10.578 -2.376 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.398 -10.737 -1.662 1.00 0.00 H new ATOM 335 N GLN A 23 -3.676 -10.953 2.130 1.00 0.00 N ATOM 336 CA GLN A 23 -4.009 -11.292 3.544 1.00 0.00 C ATOM 337 C GLN A 23 -4.556 -12.721 3.628 1.00 0.00 C ATOM 338 O GLN A 23 -5.751 -12.937 3.631 1.00 0.00 O ATOM 339 CB GLN A 23 -5.083 -10.281 3.949 1.00 0.00 C ATOM 340 CG GLN A 23 -4.640 -9.544 5.214 1.00 0.00 C ATOM 341 CD GLN A 23 -5.540 -8.327 5.438 1.00 0.00 C ATOM 342 OE1 GLN A 23 -6.749 -8.439 5.412 1.00 0.00 O ATOM 343 NE2 GLN A 23 -4.997 -7.161 5.658 1.00 0.00 N ATOM 0 H GLN A 23 -4.457 -11.014 1.477 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.138 -11.246 4.198 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.251 -9.569 3.141 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.030 -10.791 4.126 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.693 -10.212 6.074 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.601 -9.229 5.119 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -3.982 -7.067 5.680 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.588 -6.343 5.808 1.00 0.00 H new ATOM 352 N ASP A 24 -3.693 -13.697 3.696 1.00 0.00 N ATOM 353 CA ASP A 24 -4.171 -15.107 3.779 1.00 0.00 C ATOM 354 C ASP A 24 -4.550 -15.459 5.219 1.00 0.00 C ATOM 355 O ASP A 24 -4.255 -14.730 6.146 1.00 0.00 O ATOM 356 CB ASP A 24 -2.991 -15.956 3.316 1.00 0.00 C ATOM 357 CG ASP A 24 -3.431 -16.859 2.164 1.00 0.00 C ATOM 358 OD1 ASP A 24 -3.462 -16.382 1.041 1.00 0.00 O ATOM 359 OD2 ASP A 24 -3.731 -18.013 2.422 1.00 0.00 O ATOM 0 H ASP A 24 -2.680 -13.580 3.698 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.059 -15.274 3.169 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.171 -15.313 2.995 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.618 -16.560 4.143 1.00 0.00 H new ATOM 364 N THR A 25 -5.202 -16.573 5.415 1.00 0.00 N ATOM 365 CA THR A 25 -5.599 -16.972 6.795 1.00 0.00 C ATOM 366 C THR A 25 -4.374 -16.983 7.714 1.00 0.00 C ATOM 367 O THR A 25 -4.457 -16.649 8.879 1.00 0.00 O ATOM 368 CB THR A 25 -6.172 -18.383 6.649 1.00 0.00 C ATOM 369 OG1 THR A 25 -5.140 -19.273 6.248 1.00 0.00 O ATOM 370 CG2 THR A 25 -7.282 -18.379 5.598 1.00 0.00 C ATOM 0 H THR A 25 -5.477 -17.224 4.679 1.00 0.00 H new ATOM 0 HA THR A 25 -6.320 -16.282 7.234 1.00 0.00 H new ATOM 0 HB THR A 25 -6.582 -18.709 7.605 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.506 -20.178 6.156 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.689 -19.385 5.495 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.074 -17.697 5.908 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.876 -18.052 4.641 1.00 0.00 H new ATOM 378 N SER A 26 -3.238 -17.366 7.198 1.00 0.00 N ATOM 379 CA SER A 26 -2.009 -17.398 8.042 1.00 0.00 C ATOM 380 C SER A 26 -1.596 -15.977 8.429 1.00 0.00 C ATOM 381 O SER A 26 -1.062 -15.743 9.495 1.00 0.00 O ATOM 382 CB SER A 26 -0.941 -18.045 7.162 1.00 0.00 C ATOM 383 OG SER A 26 -0.796 -19.410 7.528 1.00 0.00 O ATOM 0 H SER A 26 -3.107 -17.658 6.229 1.00 0.00 H new ATOM 0 HA SER A 26 -2.160 -17.948 8.971 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.222 -17.966 6.112 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.008 -17.522 7.278 1.00 0.00 H new ATOM 0 HG SER A 26 -0.113 -19.829 6.964 1.00 0.00 H new ATOM 389 N GLY A 27 -1.840 -15.026 7.571 1.00 0.00 N ATOM 390 CA GLY A 27 -1.462 -13.620 7.889 1.00 0.00 C ATOM 391 C GLY A 27 -1.354 -12.816 6.593 1.00 0.00 C ATOM 392 O GLY A 27 -1.794 -13.247 5.547 1.00 0.00 O ATOM 0 H GLY A 27 -2.285 -15.161 6.663 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.207 -13.172 8.547 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.512 -13.599 8.423 1.00 0.00 H new ATOM 396 N THR A 28 -0.772 -11.651 6.654 1.00 0.00 N ATOM 397 CA THR A 28 -0.635 -10.819 5.424 1.00 0.00 C ATOM 398 C THR A 28 0.786 -10.930 4.871 1.00 0.00 C ATOM 399 O THR A 28 1.738 -10.491 5.487 1.00 0.00 O ATOM 400 CB THR A 28 -0.926 -9.388 5.879 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.148 -9.364 6.604 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.037 -8.474 4.658 1.00 0.00 C ATOM 0 H THR A 28 -0.385 -11.238 7.502 1.00 0.00 H new ATOM 0 HA THR A 28 -1.311 -11.137 4.630 1.00 0.00 H new ATOM 0 HB THR A 28 -0.116 -9.038 6.518 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.336 -8.448 6.898 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.244 -7.455 4.984 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.099 -8.494 4.102 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.846 -8.821 4.016 1.00 0.00 H new ATOM 410 N TYR A 29 0.943 -11.518 3.715 1.00 0.00 N ATOM 411 CA TYR A 29 2.310 -11.657 3.135 1.00 0.00 C ATOM 412 C TYR A 29 2.437 -10.833 1.853 1.00 0.00 C ATOM 413 O TYR A 29 1.700 -9.894 1.627 1.00 0.00 O ATOM 414 CB TYR A 29 2.465 -13.147 2.832 1.00 0.00 C ATOM 415 CG TYR A 29 1.555 -13.534 1.691 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.238 -13.930 1.951 1.00 0.00 C ATOM 417 CD2 TYR A 29 2.030 -13.502 0.375 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.606 -14.293 0.893 1.00 0.00 C ATOM 419 CE2 TYR A 29 1.188 -13.866 -0.682 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.130 -14.261 -0.424 1.00 0.00 C ATOM 421 OH TYR A 29 -0.961 -14.619 -1.466 1.00 0.00 O ATOM 0 H TYR A 29 0.188 -11.906 3.150 1.00 0.00 H new ATOM 0 HA TYR A 29 3.080 -11.296 3.817 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.501 -13.369 2.575 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.223 -13.735 3.718 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.128 -13.956 2.967 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.046 -13.196 0.175 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.623 -14.597 1.093 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.555 -13.842 -1.697 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.475 -14.540 -2.314 1.00 0.00 H new ATOM 431 N TYR A 30 3.372 -11.179 1.012 1.00 0.00 N ATOM 432 CA TYR A 30 3.556 -10.419 -0.256 1.00 0.00 C ATOM 433 C TYR A 30 3.615 -11.383 -1.446 1.00 0.00 C ATOM 434 O TYR A 30 4.277 -12.400 -1.400 1.00 0.00 O ATOM 435 CB TYR A 30 4.889 -9.689 -0.089 1.00 0.00 C ATOM 436 CG TYR A 30 4.727 -8.568 0.910 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.533 -8.859 2.268 1.00 0.00 C ATOM 438 CD2 TYR A 30 4.770 -7.237 0.480 1.00 0.00 C ATOM 439 CE1 TYR A 30 4.382 -7.818 3.191 1.00 0.00 C ATOM 440 CE2 TYR A 30 4.619 -6.197 1.404 1.00 0.00 C ATOM 441 CZ TYR A 30 4.424 -6.487 2.759 1.00 0.00 C ATOM 442 OH TYR A 30 4.275 -5.461 3.670 1.00 0.00 O ATOM 0 H TYR A 30 4.018 -11.957 1.149 1.00 0.00 H new ATOM 0 HA TYR A 30 2.735 -9.728 -0.448 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.657 -10.384 0.250 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.221 -9.291 -1.048 1.00 0.00 H new ATOM 0 HD1 TYR A 30 4.500 -9.886 2.601 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.920 -7.012 -0.566 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.233 -8.042 4.237 1.00 0.00 H new ATOM 0 HE2 TYR A 30 4.653 -5.170 1.071 1.00 0.00 H new ATOM 0 HH TYR A 30 4.330 -4.600 3.205 1.00 0.00 H new ATOM 452 N TRP A 31 2.925 -11.072 -2.510 1.00 0.00 N ATOM 453 CA TRP A 31 2.940 -11.974 -3.699 1.00 0.00 C ATOM 454 C TRP A 31 3.800 -11.374 -4.814 1.00 0.00 C ATOM 455 O TRP A 31 3.554 -10.284 -5.287 1.00 0.00 O ATOM 456 CB TRP A 31 1.481 -12.072 -4.141 1.00 0.00 C ATOM 457 CG TRP A 31 1.414 -12.677 -5.506 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.370 -13.462 -6.055 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.357 -12.562 -6.503 1.00 0.00 C ATOM 460 NE1 TRP A 31 1.968 -13.834 -7.325 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.734 -13.305 -7.647 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.880 -11.893 -6.526 1.00 0.00 C ATOM 463 CZ2 TRP A 31 -0.086 -13.380 -8.774 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.708 -11.966 -7.659 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.311 -12.708 -8.780 1.00 0.00 C ATOM 0 H TRP A 31 2.352 -10.234 -2.608 1.00 0.00 H new ATOM 0 HA TRP A 31 3.363 -12.952 -3.467 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.916 -12.679 -3.434 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.024 -11.082 -4.147 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.296 -13.751 -5.579 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.516 -14.427 -7.948 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.196 -11.319 -5.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.224 -13.953 -9.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.655 -11.448 -7.666 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.952 -12.760 -9.648 1.00 0.00 H new ATOM 476 N HIS A 32 4.804 -12.085 -5.242 1.00 0.00 N ATOM 477 CA HIS A 32 5.683 -11.568 -6.329 1.00 0.00 C ATOM 478 C HIS A 32 5.050 -11.858 -7.694 1.00 0.00 C ATOM 479 O HIS A 32 5.004 -12.984 -8.147 1.00 0.00 O ATOM 480 CB HIS A 32 7.007 -12.321 -6.155 1.00 0.00 C ATOM 481 CG HIS A 32 8.150 -11.434 -6.570 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.471 -11.847 -6.490 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.187 -10.155 -7.067 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.240 -10.834 -6.930 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.507 -9.778 -7.295 1.00 0.00 N ATOM 0 H HIS A 32 5.056 -13.007 -4.885 1.00 0.00 H new ATOM 0 HA HIS A 32 5.829 -10.489 -6.279 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.129 -12.627 -5.116 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.002 -13.230 -6.756 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.322 -9.535 -7.253 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.318 -10.870 -6.982 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.843 -8.887 -7.662 1.00 0.00 H new ATOM 493 N ILE A 33 4.547 -10.844 -8.342 1.00 0.00 N ATOM 494 CA ILE A 33 3.896 -11.033 -9.670 1.00 0.00 C ATOM 495 C ILE A 33 4.900 -11.450 -10.761 1.00 0.00 C ATOM 496 O ILE A 33 4.569 -12.246 -11.617 1.00 0.00 O ATOM 497 CB ILE A 33 3.298 -9.666 -10.001 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.339 -9.247 -8.883 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.533 -9.746 -11.323 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.706 -7.899 -9.231 1.00 0.00 C ATOM 0 H ILE A 33 4.559 -9.882 -8.005 1.00 0.00 H new ATOM 0 HA ILE A 33 3.155 -11.831 -9.634 1.00 0.00 H new ATOM 0 HB ILE A 33 4.099 -8.932 -10.091 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.564 -10.002 -8.753 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.876 -9.175 -7.937 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.108 -8.770 -11.557 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.214 -10.045 -12.120 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.732 -10.480 -11.236 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.024 -7.601 -8.435 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.488 -7.147 -9.339 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.155 -7.987 -10.167 1.00 0.00 H new ATOM 512 N PRO A 34 6.087 -10.890 -10.724 1.00 0.00 N ATOM 513 CA PRO A 34 7.099 -11.218 -11.761 1.00 0.00 C ATOM 514 C PRO A 34 7.680 -12.622 -11.556 1.00 0.00 C ATOM 515 O PRO A 34 7.618 -13.458 -12.436 1.00 0.00 O ATOM 516 CB PRO A 34 8.169 -10.146 -11.571 1.00 0.00 C ATOM 517 CG PRO A 34 8.034 -9.701 -10.151 1.00 0.00 C ATOM 518 CD PRO A 34 6.599 -9.924 -9.742 1.00 0.00 C ATOM 0 HA PRO A 34 6.680 -11.226 -12.767 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.165 -10.545 -11.765 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.019 -9.314 -12.260 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.709 -10.265 -9.507 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.302 -8.649 -10.051 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.531 -10.315 -8.727 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.030 -8.995 -9.764 1.00 0.00 H new ATOM 526 N THR A 35 8.249 -12.892 -10.414 1.00 0.00 N ATOM 527 CA THR A 35 8.836 -14.246 -10.182 1.00 0.00 C ATOM 528 C THR A 35 7.769 -15.207 -9.653 1.00 0.00 C ATOM 529 O THR A 35 7.777 -16.385 -9.954 1.00 0.00 O ATOM 530 CB THR A 35 9.931 -14.033 -9.134 1.00 0.00 C ATOM 531 OG1 THR A 35 9.334 -13.864 -7.857 1.00 0.00 O ATOM 532 CG2 THR A 35 10.745 -12.787 -9.489 1.00 0.00 C ATOM 0 H THR A 35 8.334 -12.240 -9.634 1.00 0.00 H new ATOM 0 HA THR A 35 9.229 -14.684 -11.100 1.00 0.00 H new ATOM 0 HB THR A 35 10.591 -14.901 -9.115 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.627 -13.013 -7.469 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.524 -12.636 -8.742 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.203 -12.919 -10.469 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.089 -11.917 -9.509 1.00 0.00 H new ATOM 540 N GLY A 36 6.853 -14.718 -8.867 1.00 0.00 N ATOM 541 CA GLY A 36 5.788 -15.606 -8.318 1.00 0.00 C ATOM 542 C GLY A 36 6.156 -16.024 -6.893 1.00 0.00 C ATOM 543 O GLY A 36 5.362 -16.609 -6.183 1.00 0.00 O ATOM 0 H GLY A 36 6.794 -13.741 -8.580 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.830 -15.086 -8.320 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.674 -16.488 -8.949 1.00 0.00 H new ATOM 547 N THR A 37 7.354 -15.728 -6.472 1.00 0.00 N ATOM 548 CA THR A 37 7.776 -16.107 -5.093 1.00 0.00 C ATOM 549 C THR A 37 6.910 -15.392 -4.057 1.00 0.00 C ATOM 550 O THR A 37 6.344 -14.356 -4.320 1.00 0.00 O ATOM 551 CB THR A 37 9.222 -15.631 -4.983 1.00 0.00 C ATOM 552 OG1 THR A 37 9.874 -15.798 -6.235 1.00 0.00 O ATOM 553 CG2 THR A 37 9.945 -16.444 -3.913 1.00 0.00 C ATOM 0 H THR A 37 8.060 -15.240 -7.023 1.00 0.00 H new ATOM 0 HA THR A 37 7.675 -17.177 -4.912 1.00 0.00 H new ATOM 0 HB THR A 37 9.238 -14.577 -4.707 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.975 -14.926 -6.670 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.978 -16.105 -3.834 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.445 -16.310 -2.954 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.930 -17.499 -4.186 1.00 0.00 H new ATOM 561 N THR A 38 6.816 -15.930 -2.875 1.00 0.00 N ATOM 562 CA THR A 38 5.996 -15.268 -1.818 1.00 0.00 C ATOM 563 C THR A 38 6.884 -14.930 -0.617 1.00 0.00 C ATOM 564 O THR A 38 7.945 -15.496 -0.443 1.00 0.00 O ATOM 565 CB THR A 38 4.924 -16.290 -1.430 1.00 0.00 C ATOM 566 OG1 THR A 38 5.123 -17.492 -2.163 1.00 0.00 O ATOM 567 CG2 THR A 38 3.540 -15.720 -1.749 1.00 0.00 C ATOM 0 H THR A 38 7.270 -16.799 -2.593 1.00 0.00 H new ATOM 0 HA THR A 38 5.547 -14.336 -2.163 1.00 0.00 H new ATOM 0 HB THR A 38 4.994 -16.502 -0.363 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.437 -18.145 -1.912 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.775 -16.446 -1.474 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.387 -14.800 -1.185 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.471 -15.508 -2.816 1.00 0.00 H new ATOM 575 N GLN A 39 6.467 -14.012 0.211 1.00 0.00 N ATOM 576 CA GLN A 39 7.301 -13.647 1.392 1.00 0.00 C ATOM 577 C GLN A 39 6.412 -13.320 2.596 1.00 0.00 C ATOM 578 O GLN A 39 5.445 -14.003 2.866 1.00 0.00 O ATOM 579 CB GLN A 39 8.088 -12.413 0.949 1.00 0.00 C ATOM 580 CG GLN A 39 8.890 -12.743 -0.311 1.00 0.00 C ATOM 581 CD GLN A 39 10.072 -11.779 -0.432 1.00 0.00 C ATOM 582 OE1 GLN A 39 9.898 -10.577 -0.399 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.279 -12.259 -0.572 1.00 0.00 N ATOM 0 H GLN A 39 5.589 -13.501 0.122 1.00 0.00 H new ATOM 0 HA GLN A 39 7.957 -14.461 1.702 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.406 -11.585 0.752 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.759 -12.091 1.746 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.249 -13.771 -0.267 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.252 -12.665 -1.191 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.427 -13.268 -0.600 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.074 -11.625 -0.653 1.00 0.00 H new ATOM 592 N TRP A 40 6.734 -12.285 3.323 1.00 0.00 N ATOM 593 CA TRP A 40 5.912 -11.916 4.509 1.00 0.00 C ATOM 594 C TRP A 40 6.149 -10.449 4.864 1.00 0.00 C ATOM 595 O TRP A 40 5.225 -9.687 5.069 1.00 0.00 O ATOM 596 CB TRP A 40 6.419 -12.817 5.632 1.00 0.00 C ATOM 597 CG TRP A 40 5.498 -12.714 6.802 1.00 0.00 C ATOM 598 CD1 TRP A 40 5.688 -11.902 7.865 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.250 -13.426 7.048 1.00 0.00 C ATOM 600 NE1 TRP A 40 4.638 -12.068 8.750 1.00 0.00 N ATOM 601 CE2 TRP A 40 3.726 -12.998 8.291 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.528 -14.392 6.322 1.00 0.00 C ATOM 603 CZ2 TRP A 40 2.529 -13.509 8.796 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.324 -14.908 6.828 1.00 0.00 C ATOM 605 CH2 TRP A 40 1.826 -14.468 8.062 1.00 0.00 C ATOM 0 H TRP A 40 7.534 -11.677 3.145 1.00 0.00 H new ATOM 0 HA TRP A 40 4.844 -12.042 4.332 1.00 0.00 H new ATOM 0 HB2 TRP A 40 6.474 -13.850 5.288 1.00 0.00 H new ATOM 0 HB3 TRP A 40 7.428 -12.523 5.922 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.524 -11.232 8.002 1.00 0.00 H new ATOM 0 HE1 TRP A 40 4.548 -11.565 9.633 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.902 -14.738 5.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.149 -13.166 9.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.778 -15.649 6.263 1.00 0.00 H new ATOM 0 HH2 TRP A 40 0.900 -14.870 8.445 1.00 0.00 H new ATOM 616 N GLU A 41 7.386 -10.056 4.936 1.00 0.00 N ATOM 617 CA GLU A 41 7.708 -8.641 5.276 1.00 0.00 C ATOM 618 C GLU A 41 7.854 -7.814 3.994 1.00 0.00 C ATOM 619 O GLU A 41 7.970 -8.361 2.916 1.00 0.00 O ATOM 620 CB GLU A 41 9.040 -8.712 6.025 1.00 0.00 C ATOM 621 CG GLU A 41 8.952 -9.778 7.120 1.00 0.00 C ATOM 622 CD GLU A 41 10.232 -9.757 7.957 1.00 0.00 C ATOM 623 OE1 GLU A 41 11.302 -9.724 7.369 1.00 0.00 O ATOM 624 OE2 GLU A 41 10.123 -9.774 9.172 1.00 0.00 O ATOM 0 H GLU A 41 8.195 -10.656 4.773 1.00 0.00 H new ATOM 0 HA GLU A 41 6.929 -8.167 5.873 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.847 -8.952 5.332 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.275 -7.742 6.464 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.086 -9.591 7.755 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.813 -10.763 6.673 1.00 0.00 H new ATOM 631 N PRO A 42 7.843 -6.520 4.158 1.00 0.00 N ATOM 632 CA PRO A 42 7.976 -5.605 2.996 1.00 0.00 C ATOM 633 C PRO A 42 9.407 -5.643 2.451 1.00 0.00 C ATOM 634 O PRO A 42 10.350 -5.370 3.168 1.00 0.00 O ATOM 635 CB PRO A 42 7.647 -4.234 3.581 1.00 0.00 C ATOM 636 CG PRO A 42 7.953 -4.353 5.040 1.00 0.00 C ATOM 637 CD PRO A 42 7.709 -5.790 5.423 1.00 0.00 C ATOM 0 HA PRO A 42 7.327 -5.870 2.161 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.246 -3.452 3.115 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.601 -3.975 3.417 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.986 -4.070 5.242 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.319 -3.685 5.623 1.00 0.00 H new ATOM 0 HD2 PRO A 42 8.432 -6.135 6.162 1.00 0.00 H new ATOM 0 HD3 PRO A 42 6.719 -5.925 5.859 1.00 0.00 H new ATOM 645 N PRO A 43 9.521 -5.983 1.194 1.00 0.00 N ATOM 646 CA PRO A 43 10.852 -6.062 0.545 1.00 0.00 C ATOM 647 C PRO A 43 11.417 -4.657 0.316 1.00 0.00 C ATOM 648 O PRO A 43 11.156 -4.028 -0.691 1.00 0.00 O ATOM 649 CB PRO A 43 10.564 -6.756 -0.783 1.00 0.00 C ATOM 650 CG PRO A 43 9.122 -6.472 -1.064 1.00 0.00 C ATOM 651 CD PRO A 43 8.434 -6.323 0.267 1.00 0.00 C ATOM 0 HA PRO A 43 11.591 -6.593 1.145 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.204 -6.371 -1.577 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.749 -7.828 -0.716 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.016 -5.563 -1.656 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.675 -7.282 -1.640 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.675 -5.541 0.238 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.932 -7.244 0.562 1.00 0.00 H new ATOM 659 N GLY A 44 12.189 -4.161 1.244 1.00 0.00 N ATOM 660 CA GLY A 44 12.769 -2.798 1.080 1.00 0.00 C ATOM 661 C GLY A 44 12.715 -2.058 2.417 1.00 0.00 C ATOM 662 O GLY A 44 12.007 -2.444 3.324 1.00 0.00 O ATOM 0 H GLY A 44 12.443 -4.640 2.108 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.800 -2.869 0.733 1.00 0.00 H new ATOM 0 HA3 GLY A 44 12.215 -2.244 0.323 1.00 0.00 H new ATOM 666 N ARG A 45 13.460 -0.993 2.545 1.00 0.00 N ATOM 667 CA ARG A 45 13.451 -0.227 3.824 1.00 0.00 C ATOM 668 C ARG A 45 12.329 0.814 3.809 1.00 0.00 C ATOM 669 O ARG A 45 11.244 0.580 4.303 1.00 0.00 O ATOM 670 CB ARG A 45 14.818 0.455 3.883 1.00 0.00 C ATOM 671 CG ARG A 45 15.677 -0.216 4.956 1.00 0.00 C ATOM 672 CD ARG A 45 16.779 0.747 5.404 1.00 0.00 C ATOM 673 NE ARG A 45 16.912 0.523 6.869 1.00 0.00 N ATOM 674 CZ ARG A 45 18.002 -0.007 7.351 1.00 0.00 C ATOM 675 NH1 ARG A 45 18.152 -1.304 7.349 1.00 0.00 N ATOM 676 NH2 ARG A 45 18.942 0.758 7.836 1.00 0.00 N ATOM 0 H ARG A 45 14.074 -0.621 1.820 1.00 0.00 H new ATOM 0 HA ARG A 45 13.277 -0.866 4.689 1.00 0.00 H new ATOM 0 HB2 ARG A 45 15.311 0.389 2.913 1.00 0.00 H new ATOM 0 HB3 ARG A 45 14.698 1.515 4.108 1.00 0.00 H new ATOM 0 HG2 ARG A 45 15.058 -0.499 5.808 1.00 0.00 H new ATOM 0 HG3 ARG A 45 16.118 -1.132 4.564 1.00 0.00 H new ATOM 0 HD2 ARG A 45 17.716 0.543 4.887 1.00 0.00 H new ATOM 0 HD3 ARG A 45 16.513 1.781 5.185 1.00 0.00 H new ATOM 0 HE ARG A 45 16.151 0.784 7.496 1.00 0.00 H new ATOM 0 HH11 ARG A 45 17.417 -1.902 6.971 1.00 0.00 H new ATOM 0 HH12 ARG A 45 19.004 -1.719 7.726 1.00 0.00 H new ATOM 0 HH21 ARG A 45 18.824 1.771 7.838 1.00 0.00 H new ATOM 0 HH22 ARG A 45 19.794 0.343 8.213 1.00 0.00 H new ATOM 690 N ALA A 46 12.585 1.961 3.246 1.00 0.00 N ATOM 691 CA ALA A 46 11.536 3.020 3.198 1.00 0.00 C ATOM 692 C ALA A 46 11.773 3.942 2.002 1.00 0.00 C ATOM 693 O ALA A 46 10.911 4.131 1.167 1.00 0.00 O ATOM 694 CB ALA A 46 11.689 3.789 4.510 1.00 0.00 C ATOM 0 H ALA A 46 13.475 2.212 2.816 1.00 0.00 H new ATOM 0 HA ALA A 46 10.534 2.606 3.085 1.00 0.00 H new ATOM 0 HB1 ALA A 46 10.950 4.589 4.551 1.00 0.00 H new ATOM 0 HB2 ALA A 46 11.537 3.110 5.349 1.00 0.00 H new ATOM 0 HB3 ALA A 46 12.690 4.217 4.566 1.00 0.00 H new ATOM 700 N SER A 47 12.938 4.513 1.914 1.00 0.00 N ATOM 701 CA SER A 47 13.242 5.424 0.773 1.00 0.00 C ATOM 702 C SER A 47 14.747 5.696 0.703 1.00 0.00 C ATOM 703 O SER A 47 15.434 5.653 1.705 1.00 0.00 O ATOM 704 CB SER A 47 12.477 6.711 1.079 1.00 0.00 C ATOM 705 OG SER A 47 12.189 6.767 2.470 1.00 0.00 O ATOM 0 H SER A 47 13.697 4.390 2.584 1.00 0.00 H new ATOM 0 HA SER A 47 12.951 4.997 -0.187 1.00 0.00 H new ATOM 0 HB2 SER A 47 13.068 7.578 0.783 1.00 0.00 H new ATOM 0 HB3 SER A 47 11.552 6.744 0.503 1.00 0.00 H new ATOM 0 HG SER A 47 11.700 7.592 2.670 1.00 0.00 H new ATOM 711 N PRO A 48 15.208 5.969 -0.486 1.00 0.00 N ATOM 712 CA PRO A 48 16.648 6.252 -0.699 1.00 0.00 C ATOM 713 C PRO A 48 17.008 7.632 -0.143 1.00 0.00 C ATOM 714 O PRO A 48 17.000 8.620 -0.852 1.00 0.00 O ATOM 715 CB PRO A 48 16.800 6.219 -2.216 1.00 0.00 C ATOM 716 CG PRO A 48 15.440 6.537 -2.748 1.00 0.00 C ATOM 717 CD PRO A 48 14.441 6.038 -1.735 1.00 0.00 C ATOM 0 HA PRO A 48 17.304 5.542 -0.196 1.00 0.00 H new ATOM 0 HB2 PRO A 48 17.537 6.948 -2.555 1.00 0.00 H new ATOM 0 HB3 PRO A 48 17.139 5.241 -2.558 1.00 0.00 H new ATOM 0 HG2 PRO A 48 15.328 7.610 -2.903 1.00 0.00 H new ATOM 0 HG3 PRO A 48 15.282 6.057 -3.714 1.00 0.00 H new ATOM 0 HD2 PRO A 48 13.591 6.715 -1.645 1.00 0.00 H new ATOM 0 HD3 PRO A 48 14.043 5.062 -2.014 1.00 0.00 H new ATOM 725 N SER A 49 17.323 7.709 1.121 1.00 0.00 N ATOM 726 CA SER A 49 17.683 9.027 1.721 1.00 0.00 C ATOM 727 C SER A 49 16.488 9.983 1.658 1.00 0.00 C ATOM 728 O SER A 49 15.870 10.151 0.626 1.00 0.00 O ATOM 729 CB SER A 49 18.834 9.551 0.864 1.00 0.00 C ATOM 730 OG SER A 49 19.912 9.931 1.708 1.00 0.00 O ATOM 0 H SER A 49 17.347 6.918 1.764 1.00 0.00 H new ATOM 0 HA SER A 49 17.963 8.939 2.771 1.00 0.00 H new ATOM 0 HB2 SER A 49 19.159 8.783 0.163 1.00 0.00 H new ATOM 0 HB3 SER A 49 18.503 10.404 0.272 1.00 0.00 H new ATOM 0 HG SER A 49 20.653 10.266 1.161 1.00 0.00 H new ATOM 736 N GLN A 50 16.159 10.609 2.754 1.00 0.00 N ATOM 737 CA GLN A 50 15.005 11.554 2.756 1.00 0.00 C ATOM 738 C GLN A 50 15.475 12.962 2.384 1.00 0.00 C ATOM 739 O GLN A 50 16.561 13.078 1.840 1.00 0.00 O ATOM 740 CB GLN A 50 14.472 11.526 4.188 1.00 0.00 C ATOM 741 CG GLN A 50 12.986 11.161 4.174 1.00 0.00 C ATOM 742 CD GLN A 50 12.261 11.921 5.286 1.00 0.00 C ATOM 743 OE1 GLN A 50 11.929 13.079 5.129 1.00 0.00 O ATOM 744 NE2 GLN A 50 12.001 11.315 6.412 1.00 0.00 N ATOM 745 OXT GLN A 50 14.741 13.900 2.648 1.00 0.00 O ATOM 0 H GLN A 50 16.639 10.508 3.648 1.00 0.00 H new ATOM 0 HA GLN A 50 14.240 11.274 2.032 1.00 0.00 H new ATOM 0 HB2 GLN A 50 15.030 10.801 4.780 1.00 0.00 H new ATOM 0 HB3 GLN A 50 14.614 12.499 4.659 1.00 0.00 H new ATOM 0 HG2 GLN A 50 12.549 11.408 3.206 1.00 0.00 H new ATOM 0 HG3 GLN A 50 12.864 10.087 4.314 1.00 0.00 H new ATOM 0 HE21 GLN A 50 12.280 10.343 6.544 1.00 0.00 H new ATOM 0 HE22 GLN A 50 11.519 11.814 7.160 1.00 0.00 H new TER 754 GLN A 50