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= -18.5! C(o=-18!,f=-27!) USER MOD Set 1.2: A 35 THR OG1 : rot -128:sc= 0.939! USER MOD Set 1.3: A 37 THR OG1 : rot 89:sc= -0.221! USER MOD Set 2.1: A 23 GLN :FLIP amide:sc= 0.547 F(o=-4.6!,f=1.4) USER MOD Set 2.2: A 28 THR OG1 : rot -76:sc= 0.895 USER MOD Single : A 1 ASP N :NH3+ -167:sc= 0 (180deg=-0.159) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.236 K(o=-0.24,f=-2.2!) USER MOD Single : A 7 ASN : amide:sc= -0.22 K(o=-0.22,f=-2.5!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0782 USER MOD Single : A 13 SER OG : rot 180:sc= 0.121 USER MOD Single : A 20 MET CE :methyl -160:sc= -0.0491 (180deg=-0.656) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00236 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.141 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0018 USER MOD Single : A 39 GLN : amide:sc= -0.181 K(o=-0.18,f=-0.77) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 30:sc= 0.134 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.023 17.617 20.352 1.00 0.00 N ATOM 2 CA ASP A 1 -2.852 16.740 19.157 1.00 0.00 C ATOM 3 C ASP A 1 -2.102 15.461 19.539 1.00 0.00 C ATOM 4 O ASP A 1 -1.196 15.478 20.347 1.00 0.00 O ATOM 5 CB ASP A 1 -2.027 17.570 18.172 1.00 0.00 C ATOM 6 CG ASP A 1 -2.880 18.720 17.633 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.545 18.518 16.631 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.854 19.782 18.233 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.713 18.365 20.138 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.365 17.049 21.153 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.110 18.049 20.599 1.00 0.00 H new ATOM 0 HA ASP A 1 -3.807 16.432 18.732 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.139 17.963 18.666 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.683 16.942 17.350 1.00 0.00 H new ATOM 13 N SER A 2 -2.474 14.351 18.961 1.00 0.00 N ATOM 14 CA SER A 2 -1.782 13.070 19.288 1.00 0.00 C ATOM 15 C SER A 2 -1.865 12.109 18.101 1.00 0.00 C ATOM 16 O SER A 2 -0.952 12.008 17.305 1.00 0.00 O ATOM 17 CB SER A 2 -2.540 12.505 20.490 1.00 0.00 C ATOM 18 OG SER A 2 -2.018 11.223 20.812 1.00 0.00 O ATOM 0 H SER A 2 -3.227 14.275 18.277 1.00 0.00 H new ATOM 0 HA SER A 2 -0.724 13.215 19.506 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.443 13.175 21.344 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.603 12.431 20.262 1.00 0.00 H new ATOM 0 HG SER A 2 -2.500 10.858 21.583 1.00 0.00 H new ATOM 24 N PHE A 3 -2.955 11.405 17.974 1.00 0.00 N ATOM 25 CA PHE A 3 -3.100 10.452 16.836 1.00 0.00 C ATOM 26 C PHE A 3 -3.528 11.203 15.572 1.00 0.00 C ATOM 27 O PHE A 3 -3.344 12.399 15.458 1.00 0.00 O ATOM 28 CB PHE A 3 -4.191 9.475 17.276 1.00 0.00 C ATOM 29 CG PHE A 3 -3.563 8.151 17.640 1.00 0.00 C ATOM 30 CD1 PHE A 3 -3.043 7.952 18.924 1.00 0.00 C ATOM 31 CD2 PHE A 3 -3.501 7.121 16.693 1.00 0.00 C ATOM 32 CE1 PHE A 3 -2.460 6.725 19.262 1.00 0.00 C ATOM 33 CE2 PHE A 3 -2.917 5.894 17.030 1.00 0.00 C ATOM 34 CZ PHE A 3 -2.397 5.696 18.316 1.00 0.00 C ATOM 0 H PHE A 3 -3.752 11.448 18.609 1.00 0.00 H new ATOM 0 HA PHE A 3 -2.166 9.941 16.601 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -4.734 9.880 18.130 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -4.916 9.338 16.474 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.092 8.746 19.655 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.904 7.273 15.703 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -2.059 6.573 20.253 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.867 5.100 16.299 1.00 0.00 H new ATOM 0 HZ PHE A 3 -1.948 4.749 18.577 1.00 0.00 H new ATOM 44 N TRP A 4 -4.098 10.513 14.622 1.00 0.00 N ATOM 45 CA TRP A 4 -4.536 11.189 13.369 1.00 0.00 C ATOM 46 C TRP A 4 -5.052 10.156 12.365 1.00 0.00 C ATOM 47 O TRP A 4 -5.938 10.428 11.579 1.00 0.00 O ATOM 48 CB TRP A 4 -3.282 11.879 12.833 1.00 0.00 C ATOM 49 CG TRP A 4 -3.437 13.361 12.951 1.00 0.00 C ATOM 50 CD1 TRP A 4 -2.615 14.174 13.654 1.00 0.00 C ATOM 51 CD2 TRP A 4 -4.459 14.219 12.365 1.00 0.00 C ATOM 52 NE1 TRP A 4 -3.067 15.477 13.536 1.00 0.00 N ATOM 53 CE2 TRP A 4 -4.200 15.556 12.751 1.00 0.00 C ATOM 54 CE3 TRP A 4 -5.573 13.970 11.543 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -5.018 16.608 12.336 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -6.398 15.026 11.124 1.00 0.00 C ATOM 57 CH2 TRP A 4 -6.120 16.343 11.520 1.00 0.00 C ATOM 0 H TRP A 4 -4.279 9.510 14.660 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.347 11.896 13.542 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.406 11.549 13.392 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.119 11.602 11.792 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.748 13.858 14.215 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.618 16.281 13.975 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.795 12.960 11.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.800 17.620 12.644 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -7.251 14.823 10.494 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -6.758 17.151 11.194 1.00 0.00 H new ATOM 68 N ASN A 5 -4.507 8.971 12.387 1.00 0.00 N ATOM 69 CA ASN A 5 -4.969 7.920 11.435 1.00 0.00 C ATOM 70 C ASN A 5 -5.583 6.746 12.201 1.00 0.00 C ATOM 71 O ASN A 5 -4.899 5.805 12.552 1.00 0.00 O ATOM 72 CB ASN A 5 -3.708 7.477 10.692 1.00 0.00 C ATOM 73 CG ASN A 5 -3.723 8.054 9.275 1.00 0.00 C ATOM 74 OD1 ASN A 5 -4.493 8.946 8.977 1.00 0.00 O ATOM 75 ND2 ASN A 5 -2.897 7.582 8.382 1.00 0.00 N ATOM 0 H ASN A 5 -3.762 8.684 13.022 1.00 0.00 H new ATOM 0 HA ASN A 5 -5.735 8.288 10.753 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -2.820 7.817 11.225 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.659 6.389 10.653 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -2.898 7.962 7.435 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.250 6.833 8.631 1.00 0.00 H new ATOM 82 N PRO A 6 -6.864 6.844 12.434 1.00 0.00 N ATOM 83 CA PRO A 6 -7.590 5.777 13.166 1.00 0.00 C ATOM 84 C PRO A 6 -7.744 4.535 12.284 1.00 0.00 C ATOM 85 O PRO A 6 -6.898 3.663 12.271 1.00 0.00 O ATOM 86 CB PRO A 6 -8.947 6.409 13.465 1.00 0.00 C ATOM 87 CG PRO A 6 -9.125 7.458 12.414 1.00 0.00 C ATOM 88 CD PRO A 6 -7.747 7.946 12.040 1.00 0.00 C ATOM 0 HA PRO A 6 -7.074 5.445 14.067 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -9.745 5.668 13.423 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.968 6.844 14.464 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.639 7.049 11.544 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.736 8.279 12.788 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.673 8.155 10.973 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.494 8.868 12.564 1.00 0.00 H new ATOM 96 N ASN A 7 -8.814 4.450 11.542 1.00 0.00 N ATOM 97 CA ASN A 7 -9.015 3.265 10.658 1.00 0.00 C ATOM 98 C ASN A 7 -9.272 3.721 9.220 1.00 0.00 C ATOM 99 O ASN A 7 -10.339 3.521 8.675 1.00 0.00 O ATOM 100 CB ASN A 7 -10.243 2.549 11.223 1.00 0.00 C ATOM 101 CG ASN A 7 -10.071 1.038 11.059 1.00 0.00 C ATOM 102 OD1 ASN A 7 -8.964 0.547 10.973 1.00 0.00 O ATOM 103 ND2 ASN A 7 -11.128 0.275 11.012 1.00 0.00 N ATOM 0 H ASN A 7 -9.557 5.148 11.509 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.142 2.613 10.635 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.371 2.799 12.276 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -11.142 2.882 10.705 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -11.024 -0.734 10.903 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -12.058 0.687 11.084 1.00 0.00 H new ATOM 110 N ALA A 8 -8.299 4.332 8.601 1.00 0.00 N ATOM 111 CA ALA A 8 -8.487 4.802 7.199 1.00 0.00 C ATOM 112 C ALA A 8 -7.922 3.774 6.215 1.00 0.00 C ATOM 113 O ALA A 8 -7.809 2.604 6.521 1.00 0.00 O ATOM 114 CB ALA A 8 -7.704 6.112 7.113 1.00 0.00 C ATOM 0 H ALA A 8 -7.383 4.526 9.005 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.539 4.937 6.947 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.793 6.524 6.108 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.106 6.824 7.833 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.654 5.924 7.337 1.00 0.00 H new ATOM 120 N PHE A 9 -7.569 4.203 5.035 1.00 0.00 N ATOM 121 CA PHE A 9 -7.013 3.252 4.029 1.00 0.00 C ATOM 122 C PHE A 9 -5.826 2.487 4.619 1.00 0.00 C ATOM 123 O PHE A 9 -4.891 3.069 5.131 1.00 0.00 O ATOM 124 CB PHE A 9 -6.558 4.132 2.864 1.00 0.00 C ATOM 125 CG PHE A 9 -7.531 3.991 1.717 1.00 0.00 C ATOM 126 CD1 PHE A 9 -7.490 2.855 0.901 1.00 0.00 C ATOM 127 CD2 PHE A 9 -8.473 4.996 1.471 1.00 0.00 C ATOM 128 CE1 PHE A 9 -8.392 2.723 -0.161 1.00 0.00 C ATOM 129 CE2 PHE A 9 -9.376 4.865 0.409 1.00 0.00 C ATOM 130 CZ PHE A 9 -9.334 3.728 -0.407 1.00 0.00 C ATOM 0 H PHE A 9 -7.641 5.171 4.723 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.745 2.507 3.718 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -6.502 5.173 3.181 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -5.557 3.842 2.544 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -6.762 2.080 1.091 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -8.504 5.873 2.101 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -8.361 1.846 -0.790 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -10.104 5.640 0.220 1.00 0.00 H new ATOM 0 HZ PHE A 9 -10.029 3.627 -1.227 1.00 0.00 H new ATOM 140 N GLU A 10 -5.856 1.183 4.549 1.00 0.00 N ATOM 141 CA GLU A 10 -4.728 0.378 5.104 1.00 0.00 C ATOM 142 C GLU A 10 -4.184 -0.569 4.045 1.00 0.00 C ATOM 143 O GLU A 10 -3.480 -1.517 4.331 1.00 0.00 O ATOM 144 CB GLU A 10 -5.343 -0.410 6.249 1.00 0.00 C ATOM 145 CG GLU A 10 -4.256 -1.219 6.960 1.00 0.00 C ATOM 146 CD GLU A 10 -4.345 -0.977 8.468 1.00 0.00 C ATOM 147 OE1 GLU A 10 -5.374 -1.300 9.039 1.00 0.00 O ATOM 148 OE2 GLU A 10 -3.385 -0.473 9.025 1.00 0.00 O ATOM 0 H GLU A 10 -6.612 0.640 4.132 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.896 1.002 5.430 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.824 0.269 6.953 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.117 -1.077 5.870 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.377 -2.280 6.743 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.272 -0.929 6.592 1.00 0.00 H new ATOM 155 N THR A 11 -4.516 -0.309 2.829 1.00 0.00 N ATOM 156 CA THR A 11 -4.040 -1.171 1.709 1.00 0.00 C ATOM 157 C THR A 11 -2.522 -1.050 1.554 1.00 0.00 C ATOM 158 O THR A 11 -1.831 -0.601 2.447 1.00 0.00 O ATOM 159 CB THR A 11 -4.750 -0.635 0.465 1.00 0.00 C ATOM 160 OG1 THR A 11 -6.035 -0.148 0.829 1.00 0.00 O ATOM 161 CG2 THR A 11 -4.900 -1.758 -0.562 1.00 0.00 C ATOM 0 H THR A 11 -5.106 0.474 2.547 1.00 0.00 H new ATOM 0 HA THR A 11 -4.258 -2.225 1.880 1.00 0.00 H new ATOM 0 HB THR A 11 -4.163 0.175 0.031 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.491 0.198 0.034 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.406 -1.375 -1.448 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.914 -2.131 -0.840 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.487 -2.569 -0.131 1.00 0.00 H new ATOM 169 N ASP A 12 -1.999 -1.448 0.427 1.00 0.00 N ATOM 170 CA ASP A 12 -0.527 -1.357 0.215 1.00 0.00 C ATOM 171 C ASP A 12 0.000 -0.016 0.731 1.00 0.00 C ATOM 172 O ASP A 12 -0.707 0.972 0.760 1.00 0.00 O ATOM 173 CB ASP A 12 -0.343 -1.457 -1.299 1.00 0.00 C ATOM 174 CG ASP A 12 -1.300 -0.489 -1.998 1.00 0.00 C ATOM 175 OD1 ASP A 12 -1.684 0.487 -1.372 1.00 0.00 O ATOM 176 OD2 ASP A 12 -1.632 -0.738 -3.144 1.00 0.00 O ATOM 0 H ASP A 12 -2.527 -1.832 -0.356 1.00 0.00 H new ATOM 0 HA ASP A 12 0.017 -2.137 0.747 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.687 -1.222 -1.566 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.534 -2.477 -1.632 1.00 0.00 H new ATOM 181 N SER A 13 1.237 0.026 1.142 1.00 0.00 N ATOM 182 CA SER A 13 1.810 1.303 1.656 1.00 0.00 C ATOM 183 C SER A 13 2.716 1.938 0.600 1.00 0.00 C ATOM 184 O SER A 13 2.445 3.011 0.098 1.00 0.00 O ATOM 185 CB SER A 13 2.619 0.906 2.889 1.00 0.00 C ATOM 186 OG SER A 13 3.209 -0.369 2.674 1.00 0.00 O ATOM 0 H SER A 13 1.877 -0.769 1.144 1.00 0.00 H new ATOM 0 HA SER A 13 1.039 2.036 1.894 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.392 1.649 3.085 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.974 0.878 3.767 1.00 0.00 H new ATOM 0 HG SER A 13 3.730 -0.626 3.463 1.00 0.00 H new ATOM 192 N ASP A 14 3.788 1.282 0.262 1.00 0.00 N ATOM 193 CA ASP A 14 4.716 1.843 -0.761 1.00 0.00 C ATOM 194 C ASP A 14 5.666 0.756 -1.272 1.00 0.00 C ATOM 195 O ASP A 14 6.868 0.933 -1.300 1.00 0.00 O ATOM 196 CB ASP A 14 5.496 2.939 -0.033 1.00 0.00 C ATOM 197 CG ASP A 14 6.155 2.353 1.217 1.00 0.00 C ATOM 198 OD1 ASP A 14 5.441 1.784 2.027 1.00 0.00 O ATOM 199 OD2 ASP A 14 7.361 2.483 1.343 1.00 0.00 O ATOM 0 H ASP A 14 4.064 0.380 0.649 1.00 0.00 H new ATOM 0 HA ASP A 14 4.184 2.230 -1.630 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.254 3.360 -0.693 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.827 3.754 0.244 1.00 0.00 H new ATOM 204 N LEU A 15 5.138 -0.366 -1.679 1.00 0.00 N ATOM 205 CA LEU A 15 6.016 -1.459 -2.188 1.00 0.00 C ATOM 206 C LEU A 15 6.586 -1.081 -3.557 1.00 0.00 C ATOM 207 O LEU A 15 6.116 -0.157 -4.192 1.00 0.00 O ATOM 208 CB LEU A 15 5.103 -2.682 -2.314 1.00 0.00 C ATOM 209 CG LEU A 15 4.806 -3.250 -0.925 1.00 0.00 C ATOM 210 CD1 LEU A 15 6.117 -3.450 -0.161 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.910 -2.278 -0.155 1.00 0.00 C ATOM 0 H LEU A 15 4.139 -0.573 -1.681 1.00 0.00 H new ATOM 0 HA LEU A 15 6.862 -1.648 -1.526 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.173 -2.404 -2.810 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.580 -3.441 -2.934 1.00 0.00 H new ATOM 0 HG LEU A 15 4.297 -4.208 -1.028 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.903 -3.855 0.828 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.754 -4.145 -0.708 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.628 -2.493 -0.059 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.699 -2.684 0.834 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.417 -1.319 -0.053 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.975 -2.138 -0.697 1.00 0.00 H new ATOM 223 N PRO A 16 7.582 -1.816 -3.965 1.00 0.00 N ATOM 224 CA PRO A 16 8.230 -1.566 -5.277 1.00 0.00 C ATOM 225 C PRO A 16 7.293 -1.965 -6.421 1.00 0.00 C ATOM 226 O PRO A 16 6.096 -2.077 -6.244 1.00 0.00 O ATOM 227 CB PRO A 16 9.466 -2.462 -5.242 1.00 0.00 C ATOM 228 CG PRO A 16 9.124 -3.546 -4.271 1.00 0.00 C ATOM 229 CD PRO A 16 8.195 -2.942 -3.253 1.00 0.00 C ATOM 0 HA PRO A 16 8.477 -0.517 -5.442 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.687 -2.870 -6.228 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.348 -1.907 -4.921 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.648 -4.384 -4.780 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.023 -3.933 -3.792 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.446 -3.660 -2.919 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.735 -2.609 -2.367 1.00 0.00 H new ATOM 237 N ALA A 17 7.827 -2.176 -7.592 1.00 0.00 N ATOM 238 CA ALA A 17 6.964 -2.563 -8.745 1.00 0.00 C ATOM 239 C ALA A 17 7.005 -4.078 -8.962 1.00 0.00 C ATOM 240 O ALA A 17 8.048 -4.653 -9.207 1.00 0.00 O ATOM 241 CB ALA A 17 7.562 -1.834 -9.949 1.00 0.00 C ATOM 0 H ALA A 17 8.822 -2.098 -7.801 1.00 0.00 H new ATOM 0 HA ALA A 17 5.920 -2.297 -8.582 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.981 -2.068 -10.841 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.538 -0.759 -9.772 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.594 -2.155 -10.093 1.00 0.00 H new ATOM 247 N GLY A 18 5.876 -4.727 -8.881 1.00 0.00 N ATOM 248 CA GLY A 18 5.843 -6.203 -9.089 1.00 0.00 C ATOM 249 C GLY A 18 5.612 -6.913 -7.755 1.00 0.00 C ATOM 250 O GLY A 18 5.593 -8.122 -7.686 1.00 0.00 O ATOM 0 H GLY A 18 4.973 -4.298 -8.679 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.050 -6.462 -9.791 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.782 -6.538 -9.531 1.00 0.00 H new ATOM 254 N TRP A 19 5.430 -6.177 -6.692 1.00 0.00 N ATOM 255 CA TRP A 19 5.193 -6.835 -5.376 1.00 0.00 C ATOM 256 C TRP A 19 3.782 -6.510 -4.878 1.00 0.00 C ATOM 257 O TRP A 19 3.412 -5.362 -4.730 1.00 0.00 O ATOM 258 CB TRP A 19 6.254 -6.257 -4.441 1.00 0.00 C ATOM 259 CG TRP A 19 7.478 -7.113 -4.503 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.599 -6.811 -5.196 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.722 -8.406 -3.872 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.519 -7.831 -5.027 1.00 0.00 N ATOM 263 CE2 TRP A 19 9.025 -8.837 -4.219 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.949 -9.236 -3.040 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.541 -10.049 -3.758 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.467 -10.457 -2.574 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.761 -10.862 -2.933 1.00 0.00 C ATOM 0 H TRP A 19 5.435 -5.157 -6.677 1.00 0.00 H new ATOM 0 HA TRP A 19 5.265 -7.921 -5.433 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.495 -5.235 -4.732 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.874 -6.217 -3.420 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.752 -5.919 -5.785 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.448 -7.839 -5.448 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.951 -8.933 -2.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.538 -10.356 -4.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.865 -11.087 -1.936 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.153 -11.801 -2.572 1.00 0.00 H new ATOM 278 N MET A 20 2.987 -7.516 -4.632 1.00 0.00 N ATOM 279 CA MET A 20 1.594 -7.272 -4.160 1.00 0.00 C ATOM 280 C MET A 20 1.457 -7.607 -2.673 1.00 0.00 C ATOM 281 O MET A 20 2.288 -8.279 -2.096 1.00 0.00 O ATOM 282 CB MET A 20 0.727 -8.218 -4.992 1.00 0.00 C ATOM 283 CG MET A 20 1.134 -8.128 -6.465 1.00 0.00 C ATOM 284 SD MET A 20 1.185 -6.392 -6.976 1.00 0.00 S ATOM 285 CE MET A 20 -0.592 -6.069 -6.872 1.00 0.00 C ATOM 0 H MET A 20 3.243 -8.498 -4.738 1.00 0.00 H new ATOM 0 HA MET A 20 1.304 -6.228 -4.276 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.842 -9.241 -4.635 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.325 -7.957 -4.879 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.110 -8.590 -6.612 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.425 -8.679 -7.083 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.838 -5.190 -7.469 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.141 -6.931 -7.252 1.00 0.00 H new ATOM 0 HE3 MET A 20 -0.869 -5.891 -5.833 1.00 0.00 H new ATOM 295 N ARG A 21 0.403 -7.150 -2.057 1.00 0.00 N ATOM 296 CA ARG A 21 0.186 -7.444 -0.611 1.00 0.00 C ATOM 297 C ARG A 21 -1.136 -8.194 -0.435 1.00 0.00 C ATOM 298 O ARG A 21 -2.193 -7.686 -0.751 1.00 0.00 O ATOM 299 CB ARG A 21 0.126 -6.076 0.068 1.00 0.00 C ATOM 300 CG ARG A 21 -0.238 -6.255 1.543 1.00 0.00 C ATOM 301 CD ARG A 21 -0.698 -4.915 2.121 1.00 0.00 C ATOM 302 NE ARG A 21 -0.536 -5.056 3.594 1.00 0.00 N ATOM 303 CZ ARG A 21 0.145 -4.166 4.263 1.00 0.00 C ATOM 304 NH1 ARG A 21 1.309 -3.769 3.823 1.00 0.00 N ATOM 305 NH2 ARG A 21 -0.337 -3.671 5.370 1.00 0.00 N ATOM 0 H ARG A 21 -0.322 -6.582 -2.495 1.00 0.00 H new ATOM 0 HA ARG A 21 0.972 -8.068 -0.186 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.088 -5.571 -0.022 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.613 -5.445 -0.426 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.029 -6.998 1.646 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.623 -6.627 2.099 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.097 -4.091 1.735 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.734 -4.706 1.856 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.957 -5.848 4.080 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.685 -4.154 2.957 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.842 -3.073 4.345 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.247 -3.980 5.713 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.196 -2.976 5.892 1.00 0.00 H new ATOM 319 N VAL A 22 -1.090 -9.404 0.056 1.00 0.00 N ATOM 320 CA VAL A 22 -2.353 -10.178 0.232 1.00 0.00 C ATOM 321 C VAL A 22 -2.583 -10.521 1.706 1.00 0.00 C ATOM 322 O VAL A 22 -1.685 -10.454 2.521 1.00 0.00 O ATOM 323 CB VAL A 22 -2.148 -11.454 -0.580 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.491 -12.164 -0.762 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.570 -11.099 -1.952 1.00 0.00 C ATOM 0 H VAL A 22 -0.238 -9.887 0.341 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.224 -9.611 -0.096 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.457 -12.112 -0.053 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.345 -13.075 -1.342 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.904 -12.417 0.214 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.182 -11.506 -1.288 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.424 -12.010 -2.532 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.261 -10.441 -2.479 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.613 -10.593 -1.824 1.00 0.00 H new ATOM 335 N GLN A 23 -3.786 -10.897 2.044 1.00 0.00 N ATOM 336 CA GLN A 23 -4.094 -11.259 3.457 1.00 0.00 C ATOM 337 C GLN A 23 -4.597 -12.703 3.528 1.00 0.00 C ATOM 338 O GLN A 23 -5.759 -12.975 3.301 1.00 0.00 O ATOM 339 CB GLN A 23 -5.192 -10.285 3.886 1.00 0.00 C ATOM 340 CG GLN A 23 -5.650 -10.624 5.307 1.00 0.00 C ATOM 341 CD GLN A 23 -5.378 -9.434 6.228 1.00 0.00 C ATOM 342 OE1 GLN A 23 -4.398 -9.503 7.089 1.00 0.00 O flip ATOM 343 NE2 GLN A 23 -6.063 -8.433 6.166 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.573 -10.969 1.399 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.219 -11.193 4.104 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.820 -9.261 3.847 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.035 -10.344 3.197 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.713 -10.864 5.310 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.123 -11.506 5.670 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.828 -8.379 5.494 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.873 -7.646 6.786 1.00 0.00 H new ATOM 352 N ASP A 24 -3.733 -13.631 3.833 1.00 0.00 N ATOM 353 CA ASP A 24 -4.168 -15.055 3.909 1.00 0.00 C ATOM 354 C ASP A 24 -4.390 -15.471 5.366 1.00 0.00 C ATOM 355 O ASP A 24 -4.138 -14.715 6.283 1.00 0.00 O ATOM 356 CB ASP A 24 -3.021 -15.850 3.292 1.00 0.00 C ATOM 357 CG ASP A 24 -3.523 -16.600 2.057 1.00 0.00 C ATOM 358 OD1 ASP A 24 -4.727 -16.756 1.932 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.696 -17.005 1.257 1.00 0.00 O ATOM 0 H ASP A 24 -2.746 -13.466 4.033 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.110 -15.225 3.389 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.207 -15.179 3.017 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.621 -16.555 4.020 1.00 0.00 H new ATOM 364 N THR A 25 -4.860 -16.669 5.583 1.00 0.00 N ATOM 365 CA THR A 25 -5.101 -17.136 6.979 1.00 0.00 C ATOM 366 C THR A 25 -3.836 -16.957 7.823 1.00 0.00 C ATOM 367 O THR A 25 -3.847 -16.294 8.842 1.00 0.00 O ATOM 368 CB THR A 25 -5.449 -18.618 6.845 1.00 0.00 C ATOM 369 OG1 THR A 25 -4.513 -19.245 5.978 1.00 0.00 O ATOM 370 CG2 THR A 25 -6.858 -18.766 6.272 1.00 0.00 C ATOM 0 H THR A 25 -5.088 -17.345 4.854 1.00 0.00 H new ATOM 0 HA THR A 25 -5.894 -16.573 7.472 1.00 0.00 H new ATOM 0 HB THR A 25 -5.410 -19.090 7.826 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.733 -20.196 5.892 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.103 -19.824 6.178 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.574 -18.286 6.939 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.903 -18.294 5.290 1.00 0.00 H new ATOM 378 N SER A 26 -2.746 -17.544 7.408 1.00 0.00 N ATOM 379 CA SER A 26 -1.484 -17.409 8.186 1.00 0.00 C ATOM 380 C SER A 26 -1.226 -15.940 8.526 1.00 0.00 C ATOM 381 O SER A 26 -0.844 -15.604 9.629 1.00 0.00 O ATOM 382 CB SER A 26 -0.395 -17.948 7.261 1.00 0.00 C ATOM 383 OG SER A 26 -0.574 -19.348 7.092 1.00 0.00 O ATOM 0 H SER A 26 -2.676 -18.111 6.563 1.00 0.00 H new ATOM 0 HA SER A 26 -1.520 -17.949 9.132 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.440 -17.445 6.295 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.590 -17.744 7.681 1.00 0.00 H new ATOM 0 HG SER A 26 0.122 -19.697 6.497 1.00 0.00 H new ATOM 389 N GLY A 27 -1.432 -15.065 7.583 1.00 0.00 N ATOM 390 CA GLY A 27 -1.201 -13.617 7.847 1.00 0.00 C ATOM 391 C GLY A 27 -1.094 -12.866 6.519 1.00 0.00 C ATOM 392 O GLY A 27 -1.256 -13.434 5.458 1.00 0.00 O ATOM 0 H GLY A 27 -1.750 -15.289 6.640 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.019 -13.210 8.442 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.288 -13.484 8.427 1.00 0.00 H new ATOM 396 N THR A 28 -0.821 -11.591 6.570 1.00 0.00 N ATOM 397 CA THR A 28 -0.703 -10.803 5.310 1.00 0.00 C ATOM 398 C THR A 28 0.711 -10.928 4.737 1.00 0.00 C ATOM 399 O THR A 28 1.675 -10.505 5.341 1.00 0.00 O ATOM 400 CB THR A 28 -0.987 -9.356 5.720 1.00 0.00 C ATOM 401 OG1 THR A 28 -1.987 -9.341 6.728 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.470 -8.564 4.506 1.00 0.00 C ATOM 0 H THR A 28 -0.675 -11.061 7.429 1.00 0.00 H new ATOM 0 HA THR A 28 -1.390 -11.153 4.540 1.00 0.00 H new ATOM 0 HB THR A 28 -0.075 -8.901 6.105 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.864 -9.499 6.321 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.672 -7.534 4.800 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.701 -8.577 3.734 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.383 -9.015 4.117 1.00 0.00 H new ATOM 410 N TYR A 29 0.843 -11.506 3.573 1.00 0.00 N ATOM 411 CA TYR A 29 2.197 -11.654 2.968 1.00 0.00 C ATOM 412 C TYR A 29 2.302 -10.811 1.695 1.00 0.00 C ATOM 413 O TYR A 29 1.562 -9.867 1.499 1.00 0.00 O ATOM 414 CB TYR A 29 2.329 -13.140 2.636 1.00 0.00 C ATOM 415 CG TYR A 29 1.339 -13.511 1.558 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.029 -13.864 1.902 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.732 -13.502 0.214 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.888 -14.209 0.902 1.00 0.00 C ATOM 419 CE2 TYR A 29 0.815 -13.847 -0.785 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.495 -14.201 -0.442 1.00 0.00 C ATOM 421 OH TYR A 29 -1.399 -14.541 -1.427 1.00 0.00 O ATOM 0 H TYR A 29 0.074 -11.881 3.017 1.00 0.00 H new ATOM 0 HA TYR A 29 2.985 -11.317 3.641 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.343 -13.359 2.303 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.150 -13.739 3.529 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.274 -13.870 2.939 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.743 -13.229 -0.051 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.899 -14.481 1.167 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.118 -13.840 -1.822 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.965 -14.483 -2.304 1.00 0.00 H new ATOM 431 N TYR A 30 3.216 -11.148 0.829 1.00 0.00 N ATOM 432 CA TYR A 30 3.371 -10.371 -0.432 1.00 0.00 C ATOM 433 C TYR A 30 3.449 -11.322 -1.627 1.00 0.00 C ATOM 434 O TYR A 30 4.203 -12.275 -1.627 1.00 0.00 O ATOM 435 CB TYR A 30 4.682 -9.603 -0.264 1.00 0.00 C ATOM 436 CG TYR A 30 4.544 -8.625 0.878 1.00 0.00 C ATOM 437 CD1 TYR A 30 3.837 -7.431 0.695 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.118 -8.915 2.121 1.00 0.00 C ATOM 439 CE1 TYR A 30 3.705 -6.526 1.754 1.00 0.00 C ATOM 440 CE2 TYR A 30 4.985 -8.011 3.181 1.00 0.00 C ATOM 441 CZ TYR A 30 4.279 -6.816 2.998 1.00 0.00 C ATOM 442 OH TYR A 30 4.147 -5.924 4.043 1.00 0.00 O ATOM 0 H TYR A 30 3.863 -11.929 0.940 1.00 0.00 H new ATOM 0 HA TYR A 30 2.531 -9.701 -0.615 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.500 -10.296 -0.068 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.927 -9.073 -1.184 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.393 -7.208 -0.264 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.664 -9.836 2.262 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.161 -5.604 1.612 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.427 -8.235 4.140 1.00 0.00 H new ATOM 0 HH TYR A 30 4.603 -6.278 4.835 1.00 0.00 H new ATOM 452 N TRP A 31 2.671 -11.075 -2.645 1.00 0.00 N ATOM 453 CA TRP A 31 2.698 -11.971 -3.835 1.00 0.00 C ATOM 454 C TRP A 31 3.565 -11.366 -4.940 1.00 0.00 C ATOM 455 O TRP A 31 3.221 -10.371 -5.546 1.00 0.00 O ATOM 456 CB TRP A 31 1.242 -12.073 -4.279 1.00 0.00 C ATOM 457 CG TRP A 31 1.174 -12.659 -5.652 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.093 -13.495 -6.190 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.148 -12.471 -6.669 1.00 0.00 C ATOM 460 NE1 TRP A 31 1.696 -13.831 -7.471 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.503 -13.225 -7.813 1.00 0.00 C ATOM 462 CE3 TRP A 31 -1.044 -11.727 -6.708 1.00 0.00 C ATOM 463 CZ2 TRP A 31 -0.297 -13.239 -8.955 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.853 -11.739 -7.856 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.480 -12.493 -8.978 1.00 0.00 C ATOM 0 H TRP A 31 2.019 -10.293 -2.704 1.00 0.00 H new ATOM 0 HA TRP A 31 3.124 -12.948 -3.609 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.681 -12.694 -3.580 1.00 0.00 H new ATOM 0 HB3 TRP A 31 0.779 -11.086 -4.271 1.00 0.00 H new ATOM 0 HD1 TRP A 31 2.990 -13.843 -5.699 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.220 -14.451 -8.088 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.340 -11.142 -5.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.005 -13.822 -9.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.767 -11.164 -7.875 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.105 -12.498 -9.859 1.00 0.00 H new ATOM 476 N HIS A 32 4.689 -11.967 -5.201 1.00 0.00 N ATOM 477 CA HIS A 32 5.599 -11.450 -6.259 1.00 0.00 C ATOM 478 C HIS A 32 5.062 -11.817 -7.646 1.00 0.00 C ATOM 479 O HIS A 32 5.026 -12.969 -8.029 1.00 0.00 O ATOM 480 CB HIS A 32 6.937 -12.142 -5.992 1.00 0.00 C ATOM 481 CG HIS A 32 8.067 -11.203 -6.316 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.392 -11.528 -6.068 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.086 -9.945 -6.867 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.145 -10.487 -6.467 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.400 -9.496 -6.962 1.00 0.00 N ATOM 0 H HIS A 32 5.021 -12.804 -4.721 1.00 0.00 H new ATOM 0 HA HIS A 32 5.690 -10.364 -6.238 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.996 -12.451 -4.948 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.017 -13.045 -6.597 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.214 -9.389 -7.179 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.222 -10.457 -6.395 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.724 -8.602 -7.331 1.00 0.00 H new ATOM 493 N ILE A 33 4.637 -10.837 -8.392 1.00 0.00 N ATOM 494 CA ILE A 33 4.087 -11.093 -9.754 1.00 0.00 C ATOM 495 C ILE A 33 5.168 -11.588 -10.732 1.00 0.00 C ATOM 496 O ILE A 33 4.904 -12.453 -11.543 1.00 0.00 O ATOM 497 CB ILE A 33 3.543 -9.735 -10.204 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.536 -9.223 -9.170 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.852 -9.886 -11.560 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.750 -8.048 -9.754 1.00 0.00 C ATOM 0 H ILE A 33 4.647 -9.856 -8.113 1.00 0.00 H new ATOM 0 HA ILE A 33 3.328 -11.875 -9.737 1.00 0.00 H new ATOM 0 HB ILE A 33 4.365 -9.025 -10.294 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.854 -10.024 -8.885 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.057 -8.911 -8.265 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.465 -8.919 -11.881 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.569 -10.251 -12.295 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.029 -10.595 -11.472 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.034 -7.686 -9.016 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.438 -7.245 -10.017 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.216 -8.375 -10.647 1.00 0.00 H new ATOM 512 N PRO A 34 6.345 -11.014 -10.650 1.00 0.00 N ATOM 513 CA PRO A 34 7.439 -11.408 -11.574 1.00 0.00 C ATOM 514 C PRO A 34 8.025 -12.776 -11.205 1.00 0.00 C ATOM 515 O PRO A 34 8.072 -13.675 -12.021 1.00 0.00 O ATOM 516 CB PRO A 34 8.474 -10.300 -11.399 1.00 0.00 C ATOM 517 CG PRO A 34 8.223 -9.735 -10.038 1.00 0.00 C ATOM 518 CD PRO A 34 6.769 -9.966 -9.712 1.00 0.00 C ATOM 0 HA PRO A 34 7.098 -11.512 -12.604 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.488 -10.692 -11.481 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.365 -9.535 -12.168 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.863 -10.217 -9.299 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.456 -8.671 -10.016 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.640 -10.283 -8.677 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.183 -9.056 -9.842 1.00 0.00 H new ATOM 526 N THR A 35 8.482 -12.944 -9.995 1.00 0.00 N ATOM 527 CA THR A 35 9.071 -14.260 -9.603 1.00 0.00 C ATOM 528 C THR A 35 7.977 -15.212 -9.115 1.00 0.00 C ATOM 529 O THR A 35 8.213 -16.384 -8.895 1.00 0.00 O ATOM 530 CB THR A 35 10.046 -13.938 -8.471 1.00 0.00 C ATOM 531 OG1 THR A 35 9.314 -13.633 -7.292 1.00 0.00 O ATOM 532 CG2 THR A 35 10.910 -12.741 -8.865 1.00 0.00 C ATOM 0 H THR A 35 8.474 -12.233 -9.263 1.00 0.00 H new ATOM 0 HA THR A 35 9.566 -14.753 -10.440 1.00 0.00 H new ATOM 0 HB THR A 35 10.689 -14.799 -8.286 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.626 -12.780 -6.925 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.605 -12.512 -8.057 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.470 -12.979 -9.769 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.272 -11.877 -9.050 1.00 0.00 H new ATOM 540 N GLY A 36 6.782 -14.721 -8.945 1.00 0.00 N ATOM 541 CA GLY A 36 5.675 -15.599 -8.472 1.00 0.00 C ATOM 542 C GLY A 36 6.016 -16.164 -7.092 1.00 0.00 C ATOM 543 O GLY A 36 5.377 -17.078 -6.610 1.00 0.00 O ATOM 0 H GLY A 36 6.523 -13.749 -9.113 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.745 -15.033 -8.424 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.516 -16.413 -9.179 1.00 0.00 H new ATOM 547 N THR A 37 7.018 -15.628 -6.448 1.00 0.00 N ATOM 548 CA THR A 37 7.394 -16.135 -5.096 1.00 0.00 C ATOM 549 C THR A 37 6.578 -15.419 -4.022 1.00 0.00 C ATOM 550 O THR A 37 6.058 -14.350 -4.242 1.00 0.00 O ATOM 551 CB THR A 37 8.874 -15.797 -4.941 1.00 0.00 C ATOM 552 OG1 THR A 37 9.564 -16.111 -6.144 1.00 0.00 O ATOM 553 CG2 THR A 37 9.467 -16.598 -3.782 1.00 0.00 C ATOM 0 H THR A 37 7.592 -14.862 -6.799 1.00 0.00 H new ATOM 0 HA THR A 37 7.204 -17.203 -4.991 1.00 0.00 H new ATOM 0 HB THR A 37 8.980 -14.732 -4.732 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.545 -15.336 -6.744 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.524 -16.354 -3.674 1.00 0.00 H new ATOM 0 HG22 THR A 37 8.941 -16.348 -2.860 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.359 -17.664 -3.984 1.00 0.00 H new ATOM 561 N THR A 38 6.472 -15.991 -2.859 1.00 0.00 N ATOM 562 CA THR A 38 5.695 -15.329 -1.770 1.00 0.00 C ATOM 563 C THR A 38 6.608 -15.076 -0.565 1.00 0.00 C ATOM 564 O THR A 38 7.611 -15.738 -0.389 1.00 0.00 O ATOM 565 CB THR A 38 4.583 -16.316 -1.407 1.00 0.00 C ATOM 566 OG1 THR A 38 4.816 -17.558 -2.059 1.00 0.00 O ATOM 567 CG2 THR A 38 3.234 -15.749 -1.852 1.00 0.00 C ATOM 0 H THR A 38 6.889 -16.889 -2.611 1.00 0.00 H new ATOM 0 HA THR A 38 5.288 -14.365 -2.077 1.00 0.00 H new ATOM 0 HB THR A 38 4.574 -16.471 -0.328 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.104 -18.189 -1.824 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.441 -16.451 -1.594 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.055 -14.799 -1.349 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.243 -15.592 -2.931 1.00 0.00 H new ATOM 575 N GLN A 39 6.272 -14.126 0.264 1.00 0.00 N ATOM 576 CA GLN A 39 7.132 -13.842 1.451 1.00 0.00 C ATOM 577 C GLN A 39 6.266 -13.478 2.662 1.00 0.00 C ATOM 578 O GLN A 39 5.216 -14.048 2.879 1.00 0.00 O ATOM 579 CB GLN A 39 8.003 -12.655 1.037 1.00 0.00 C ATOM 580 CG GLN A 39 8.782 -13.010 -0.231 1.00 0.00 C ATOM 581 CD GLN A 39 10.153 -12.332 -0.195 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.250 -11.124 -0.289 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.227 -13.064 -0.062 1.00 0.00 N ATOM 0 H GLN A 39 5.445 -13.537 0.173 1.00 0.00 H new ATOM 0 HA GLN A 39 7.731 -14.705 1.740 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.380 -11.778 0.860 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.693 -12.399 1.841 1.00 0.00 H new ATOM 0 HG2 GLN A 39 8.901 -14.091 -0.307 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.228 -12.688 -1.113 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.147 -14.078 0.017 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.146 -12.622 -0.037 1.00 0.00 H new ATOM 592 N TRP A 40 6.701 -12.535 3.452 1.00 0.00 N ATOM 593 CA TRP A 40 5.903 -12.137 4.649 1.00 0.00 C ATOM 594 C TRP A 40 6.156 -10.664 4.987 1.00 0.00 C ATOM 595 O TRP A 40 5.259 -9.945 5.380 1.00 0.00 O ATOM 596 CB TRP A 40 6.404 -13.036 5.778 1.00 0.00 C ATOM 597 CG TRP A 40 6.052 -14.458 5.480 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.837 -15.327 4.804 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.842 -15.189 5.836 1.00 0.00 C ATOM 600 NE1 TRP A 40 6.186 -16.546 4.723 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.954 -16.511 5.344 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.671 -14.838 6.532 1.00 0.00 C ATOM 603 CZ2 TRP A 40 3.940 -17.451 5.535 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.649 -15.782 6.725 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.784 -17.086 6.228 1.00 0.00 C ATOM 0 H TRP A 40 7.573 -12.023 3.322 1.00 0.00 H new ATOM 0 HA TRP A 40 4.831 -12.248 4.485 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.484 -12.933 5.887 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.958 -12.731 6.725 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.812 -15.106 4.395 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.570 -17.370 4.261 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.557 -13.837 6.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 4.049 -18.454 5.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.753 -15.502 7.260 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.995 -17.807 6.381 1.00 0.00 H new ATOM 616 N GLU A 41 7.372 -10.211 4.839 1.00 0.00 N ATOM 617 CA GLU A 41 7.680 -8.787 5.153 1.00 0.00 C ATOM 618 C GLU A 41 7.739 -7.963 3.865 1.00 0.00 C ATOM 619 O GLU A 41 7.840 -8.507 2.783 1.00 0.00 O ATOM 620 CB GLU A 41 9.048 -8.818 5.834 1.00 0.00 C ATOM 621 CG GLU A 41 9.054 -9.900 6.916 1.00 0.00 C ATOM 622 CD GLU A 41 10.209 -9.647 7.885 1.00 0.00 C ATOM 623 OE1 GLU A 41 11.037 -8.803 7.583 1.00 0.00 O ATOM 624 OE2 GLU A 41 10.247 -10.300 8.915 1.00 0.00 O ATOM 0 H GLU A 41 8.164 -10.765 4.514 1.00 0.00 H new ATOM 0 HA GLU A 41 6.920 -8.330 5.787 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.828 -9.019 5.099 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.269 -7.846 6.275 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.106 -9.896 7.454 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.157 -10.885 6.460 1.00 0.00 H new ATOM 631 N PRO A 42 7.674 -6.670 4.027 1.00 0.00 N ATOM 632 CA PRO A 42 7.720 -5.752 2.863 1.00 0.00 C ATOM 633 C PRO A 42 9.138 -5.693 2.285 1.00 0.00 C ATOM 634 O PRO A 42 10.087 -5.440 3.000 1.00 0.00 O ATOM 635 CB PRO A 42 7.319 -4.403 3.457 1.00 0.00 C ATOM 636 CG PRO A 42 7.673 -4.497 4.907 1.00 0.00 C ATOM 637 CD PRO A 42 7.552 -5.948 5.298 1.00 0.00 C ATOM 0 HA PRO A 42 7.071 -6.063 2.045 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.852 -3.585 2.973 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.254 -4.213 3.322 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.686 -4.134 5.081 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.006 -3.879 5.508 1.00 0.00 H new ATOM 0 HD2 PRO A 42 8.334 -6.239 5.999 1.00 0.00 H new ATOM 0 HD3 PRO A 42 6.597 -6.152 5.783 1.00 0.00 H new ATOM 645 N PRO A 43 9.230 -5.927 1.004 1.00 0.00 N ATOM 646 CA PRO A 43 10.545 -5.899 0.318 1.00 0.00 C ATOM 647 C PRO A 43 11.046 -4.457 0.187 1.00 0.00 C ATOM 648 O PRO A 43 10.930 -3.843 -0.855 1.00 0.00 O ATOM 649 CB PRO A 43 10.247 -6.499 -1.054 1.00 0.00 C ATOM 650 CG PRO A 43 8.789 -6.254 -1.274 1.00 0.00 C ATOM 651 CD PRO A 43 8.132 -6.238 0.083 1.00 0.00 C ATOM 0 HA PRO A 43 11.322 -6.444 0.855 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.848 -6.026 -1.831 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.476 -7.564 -1.077 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.631 -5.307 -1.789 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.358 -7.034 -1.901 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.342 -5.488 0.136 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.675 -7.200 0.317 1.00 0.00 H new ATOM 659 N GLY A 44 11.598 -3.914 1.237 1.00 0.00 N ATOM 660 CA GLY A 44 12.100 -2.512 1.171 1.00 0.00 C ATOM 661 C GLY A 44 13.618 -2.500 1.359 1.00 0.00 C ATOM 662 O GLY A 44 14.250 -3.532 1.467 1.00 0.00 O ATOM 0 H GLY A 44 11.723 -4.379 2.136 1.00 0.00 H new ATOM 0 HA2 GLY A 44 11.839 -2.067 0.211 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.623 -1.908 1.943 1.00 0.00 H new ATOM 666 N ARG A 45 14.209 -1.336 1.395 1.00 0.00 N ATOM 667 CA ARG A 45 15.688 -1.255 1.573 1.00 0.00 C ATOM 668 C ARG A 45 16.069 -1.593 3.016 1.00 0.00 C ATOM 669 O ARG A 45 15.364 -1.263 3.949 1.00 0.00 O ATOM 670 CB ARG A 45 16.046 0.194 1.248 1.00 0.00 C ATOM 671 CG ARG A 45 16.779 0.252 -0.094 1.00 0.00 C ATOM 672 CD ARG A 45 17.393 1.640 -0.281 1.00 0.00 C ATOM 673 NE ARG A 45 16.244 2.585 -0.200 1.00 0.00 N ATOM 674 CZ ARG A 45 16.436 3.815 0.190 1.00 0.00 C ATOM 675 NH1 ARG A 45 16.740 4.736 -0.682 1.00 0.00 N ATOM 676 NH2 ARG A 45 16.325 4.124 1.453 1.00 0.00 N ATOM 0 H ARG A 45 13.732 -0.438 1.309 1.00 0.00 H new ATOM 0 HA ARG A 45 16.220 -1.960 0.934 1.00 0.00 H new ATOM 0 HB2 ARG A 45 15.142 0.802 1.207 1.00 0.00 H new ATOM 0 HB3 ARG A 45 16.675 0.610 2.036 1.00 0.00 H new ATOM 0 HG2 ARG A 45 17.558 -0.509 -0.128 1.00 0.00 H new ATOM 0 HG3 ARG A 45 16.087 0.036 -0.908 1.00 0.00 H new ATOM 0 HD2 ARG A 45 18.133 1.851 0.491 1.00 0.00 H new ATOM 0 HD3 ARG A 45 17.903 1.720 -1.241 1.00 0.00 H new ATOM 0 HE ARG A 45 15.307 2.270 -0.450 1.00 0.00 H new ATOM 0 HH11 ARG A 45 16.828 4.495 -1.669 1.00 0.00 H new ATOM 0 HH12 ARG A 45 16.890 5.698 -0.377 1.00 0.00 H new ATOM 0 HH21 ARG A 45 16.088 3.404 2.135 1.00 0.00 H new ATOM 0 HH22 ARG A 45 16.475 5.086 1.758 1.00 0.00 H new ATOM 690 N ALA A 46 17.181 -2.248 3.205 1.00 0.00 N ATOM 691 CA ALA A 46 17.614 -2.609 4.585 1.00 0.00 C ATOM 692 C ALA A 46 16.432 -3.174 5.384 1.00 0.00 C ATOM 693 O ALA A 46 16.096 -4.336 5.268 1.00 0.00 O ATOM 694 CB ALA A 46 18.113 -1.301 5.200 1.00 0.00 C ATOM 0 H ALA A 46 17.810 -2.550 2.461 1.00 0.00 H new ATOM 0 HA ALA A 46 18.387 -3.377 4.588 1.00 0.00 H new ATOM 0 HB1 ALA A 46 18.451 -1.484 6.220 1.00 0.00 H new ATOM 0 HB2 ALA A 46 18.942 -0.913 4.608 1.00 0.00 H new ATOM 0 HB3 ALA A 46 17.303 -0.572 5.211 1.00 0.00 H new ATOM 700 N SER A 47 15.799 -2.367 6.196 1.00 0.00 N ATOM 701 CA SER A 47 14.646 -2.873 6.995 1.00 0.00 C ATOM 702 C SER A 47 15.104 -4.001 7.926 1.00 0.00 C ATOM 703 O SER A 47 15.833 -4.883 7.519 1.00 0.00 O ATOM 704 CB SER A 47 13.649 -3.399 5.963 1.00 0.00 C ATOM 705 OG SER A 47 12.360 -2.867 6.242 1.00 0.00 O ATOM 0 H SER A 47 16.030 -1.384 6.339 1.00 0.00 H new ATOM 0 HA SER A 47 14.208 -2.099 7.625 1.00 0.00 H new ATOM 0 HB2 SER A 47 13.963 -3.114 4.959 1.00 0.00 H new ATOM 0 HB3 SER A 47 13.619 -4.488 5.991 1.00 0.00 H new ATOM 0 HG SER A 47 11.718 -3.201 5.581 1.00 0.00 H new ATOM 711 N PRO A 48 14.659 -3.931 9.151 1.00 0.00 N ATOM 712 CA PRO A 48 15.028 -4.958 10.155 1.00 0.00 C ATOM 713 C PRO A 48 14.298 -6.274 9.869 1.00 0.00 C ATOM 714 O PRO A 48 13.447 -6.348 9.006 1.00 0.00 O ATOM 715 CB PRO A 48 14.561 -4.352 11.476 1.00 0.00 C ATOM 716 CG PRO A 48 13.472 -3.398 11.100 1.00 0.00 C ATOM 717 CD PRO A 48 13.779 -2.900 9.711 1.00 0.00 C ATOM 0 HA PRO A 48 16.092 -5.196 10.153 1.00 0.00 H new ATOM 0 HB2 PRO A 48 14.195 -5.121 12.156 1.00 0.00 H new ATOM 0 HB3 PRO A 48 15.377 -3.839 11.985 1.00 0.00 H new ATOM 0 HG2 PRO A 48 12.501 -3.892 11.126 1.00 0.00 H new ATOM 0 HG3 PRO A 48 13.426 -2.568 11.805 1.00 0.00 H new ATOM 0 HD2 PRO A 48 12.871 -2.785 9.118 1.00 0.00 H new ATOM 0 HD3 PRO A 48 14.269 -1.927 9.735 1.00 0.00 H new ATOM 725 N SER A 49 14.627 -7.313 10.587 1.00 0.00 N ATOM 726 CA SER A 49 13.952 -8.623 10.357 1.00 0.00 C ATOM 727 C SER A 49 13.978 -9.462 11.637 1.00 0.00 C ATOM 728 O SER A 49 14.930 -9.432 12.392 1.00 0.00 O ATOM 729 CB SER A 49 14.768 -9.299 9.257 1.00 0.00 C ATOM 730 OG SER A 49 13.891 -9.764 8.239 1.00 0.00 O ATOM 0 H SER A 49 15.334 -7.312 11.323 1.00 0.00 H new ATOM 0 HA SER A 49 12.906 -8.506 10.075 1.00 0.00 H new ATOM 0 HB2 SER A 49 15.489 -8.596 8.839 1.00 0.00 H new ATOM 0 HB3 SER A 49 15.338 -10.131 9.670 1.00 0.00 H new ATOM 0 HG SER A 49 13.103 -9.183 8.196 1.00 0.00 H new ATOM 736 N GLN A 50 12.940 -10.211 11.889 1.00 0.00 N ATOM 737 CA GLN A 50 12.907 -11.051 13.121 1.00 0.00 C ATOM 738 C GLN A 50 12.333 -12.434 12.805 1.00 0.00 C ATOM 739 O GLN A 50 11.144 -12.516 12.546 1.00 0.00 O ATOM 740 CB GLN A 50 11.993 -10.299 14.089 1.00 0.00 C ATOM 741 CG GLN A 50 12.683 -10.167 15.447 1.00 0.00 C ATOM 742 CD GLN A 50 11.634 -9.900 16.529 1.00 0.00 C ATOM 743 OE1 GLN A 50 11.361 -10.752 17.350 1.00 0.00 O ATOM 744 NE2 GLN A 50 11.032 -8.743 16.564 1.00 0.00 N ATOM 745 OXT GLN A 50 13.093 -13.389 12.828 1.00 0.00 O ATOM 0 H GLN A 50 12.113 -10.278 11.296 1.00 0.00 H new ATOM 0 HA GLN A 50 13.901 -11.209 13.539 1.00 0.00 H new ATOM 0 HB2 GLN A 50 11.759 -9.312 13.691 1.00 0.00 H new ATOM 0 HB3 GLN A 50 11.048 -10.830 14.200 1.00 0.00 H new ATOM 0 HG2 GLN A 50 13.234 -11.079 15.677 1.00 0.00 H new ATOM 0 HG3 GLN A 50 13.409 -9.354 15.421 1.00 0.00 H new ATOM 0 HE21 GLN A 50 11.262 -8.028 15.874 1.00 0.00 H new ATOM 0 HE22 GLN A 50 10.332 -8.554 17.281 1.00 0.00 H new TER 754 GLN A 50