USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=15 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 :FLIP no HD1:sc= -9.43! C(o=-13!,f=-11!) USER MOD Set 1.2: A 35 THR OG1 : rot 131:sc= -1.92! USER MOD Set 1.3: A 37 THR OG1 : rot 180:sc= 0.0843 USER MOD Single : A 1 ASP N :NH3+ 155:sc= -0.0327 (180deg=-1.12!) USER MOD Single : A 2 SER OG : rot 180:sc= -0.134 USER MOD Single : A 5 ASN : amide:sc= -0.106 X(o=-0.11,f=-0.61) USER MOD Single : A 7 ASN : amide:sc= -1.49 K(o=-1.5,f=-2.3) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.42 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.533 K(o=-0.53,f=-4.1!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -110:sc= -0.15! USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.125 USER MOD Single : A 29 TYR OH : rot 180:sc= -1.76! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0122 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= -3.32! USER MOD Single : A 49 SER OG : rot -11:sc= 0.945 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -19.558 -3.054 9.954 1.00 0.00 N ATOM 2 CA ASP A 1 -18.468 -3.024 8.936 1.00 0.00 C ATOM 3 C ASP A 1 -18.770 -1.970 7.868 1.00 0.00 C ATOM 4 O ASP A 1 -19.408 -2.246 6.871 1.00 0.00 O ATOM 5 CB ASP A 1 -18.457 -4.425 8.320 1.00 0.00 C ATOM 6 CG ASP A 1 -19.891 -4.875 8.038 1.00 0.00 C ATOM 7 OD1 ASP A 1 -20.528 -4.267 7.194 1.00 0.00 O ATOM 8 OD2 ASP A 1 -20.329 -5.821 8.673 1.00 0.00 O ATOM 0 H1 ASP A 1 -19.587 -3.991 10.404 1.00 0.00 H new ATOM 0 H2 ASP A 1 -19.378 -2.328 10.677 1.00 0.00 H new ATOM 0 H3 ASP A 1 -20.470 -2.864 9.492 1.00 0.00 H new ATOM 0 HA ASP A 1 -17.504 -2.765 9.374 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -17.878 -4.422 7.396 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -17.972 -5.127 8.998 1.00 0.00 H new ATOM 13 N SER A 2 -18.319 -0.761 8.067 1.00 0.00 N ATOM 14 CA SER A 2 -18.584 0.307 7.061 1.00 0.00 C ATOM 15 C SER A 2 -17.537 1.416 7.173 1.00 0.00 C ATOM 16 O SER A 2 -17.091 1.966 6.186 1.00 0.00 O ATOM 17 CB SER A 2 -19.972 0.842 7.410 1.00 0.00 C ATOM 18 OG SER A 2 -19.927 1.467 8.687 1.00 0.00 O ATOM 0 H SER A 2 -17.779 -0.467 8.881 1.00 0.00 H new ATOM 0 HA SER A 2 -18.536 -0.069 6.039 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.300 1.556 6.654 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.697 0.028 7.416 1.00 0.00 H new ATOM 0 HG SER A 2 -20.816 1.813 8.913 1.00 0.00 H new ATOM 24 N PHE A 3 -17.143 1.750 8.369 1.00 0.00 N ATOM 25 CA PHE A 3 -16.127 2.825 8.546 1.00 0.00 C ATOM 26 C PHE A 3 -14.773 2.376 7.985 1.00 0.00 C ATOM 27 O PHE A 3 -14.092 3.123 7.311 1.00 0.00 O ATOM 28 CB PHE A 3 -16.039 3.047 10.058 1.00 0.00 C ATOM 29 CG PHE A 3 -15.274 1.912 10.696 1.00 0.00 C ATOM 30 CD1 PHE A 3 -15.942 0.741 11.071 1.00 0.00 C ATOM 31 CD2 PHE A 3 -13.896 2.032 10.912 1.00 0.00 C ATOM 32 CE1 PHE A 3 -15.232 -0.312 11.661 1.00 0.00 C ATOM 33 CE2 PHE A 3 -13.186 0.980 11.501 1.00 0.00 C ATOM 34 CZ PHE A 3 -13.854 -0.192 11.876 1.00 0.00 C ATOM 0 H PHE A 3 -17.480 1.325 9.233 1.00 0.00 H new ATOM 0 HA PHE A 3 -16.399 3.739 8.017 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -15.544 3.995 10.268 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -17.040 3.109 10.485 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -17.005 0.649 10.905 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -13.381 2.937 10.624 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -15.747 -1.216 11.950 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -12.123 1.072 11.666 1.00 0.00 H new ATOM 0 HZ PHE A 3 -13.306 -1.004 12.331 1.00 0.00 H new ATOM 44 N TRP A 4 -14.377 1.163 8.259 1.00 0.00 N ATOM 45 CA TRP A 4 -13.068 0.673 7.743 1.00 0.00 C ATOM 46 C TRP A 4 -13.061 0.693 6.211 1.00 0.00 C ATOM 47 O TRP A 4 -12.019 0.730 5.587 1.00 0.00 O ATOM 48 CB TRP A 4 -12.945 -0.760 8.266 1.00 0.00 C ATOM 49 CG TRP A 4 -13.870 -1.657 7.506 1.00 0.00 C ATOM 50 CD1 TRP A 4 -15.216 -1.678 7.638 1.00 0.00 C ATOM 51 CD2 TRP A 4 -13.542 -2.659 6.500 1.00 0.00 C ATOM 52 NE1 TRP A 4 -15.735 -2.631 6.779 1.00 0.00 N ATOM 53 CE2 TRP A 4 -14.743 -3.262 6.056 1.00 0.00 C ATOM 54 CE3 TRP A 4 -12.331 -3.100 5.937 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -14.742 -4.267 5.088 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -12.326 -4.111 4.962 1.00 0.00 C ATOM 57 CH2 TRP A 4 -13.530 -4.692 4.538 1.00 0.00 C ATOM 0 H TRP A 4 -14.903 0.491 8.817 1.00 0.00 H new ATOM 0 HA TRP A 4 -12.236 1.296 8.070 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -11.918 -1.108 8.161 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -13.185 -0.791 9.329 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -15.792 -1.053 8.305 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -16.729 -2.841 6.691 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -11.399 -2.658 6.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -15.671 -4.713 4.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -11.390 -4.443 4.537 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -13.520 -5.468 3.787 1.00 0.00 H new ATOM 68 N ASN A 5 -14.214 0.670 5.601 1.00 0.00 N ATOM 69 CA ASN A 5 -14.268 0.688 4.111 1.00 0.00 C ATOM 70 C ASN A 5 -15.229 1.779 3.629 1.00 0.00 C ATOM 71 O ASN A 5 -16.322 1.492 3.183 1.00 0.00 O ATOM 72 CB ASN A 5 -14.786 -0.695 3.715 1.00 0.00 C ATOM 73 CG ASN A 5 -14.756 -0.834 2.192 1.00 0.00 C ATOM 74 OD1 ASN A 5 -13.719 -0.678 1.577 1.00 0.00 O ATOM 75 ND2 ASN A 5 -15.855 -1.125 1.555 1.00 0.00 N ATOM 0 H ASN A 5 -15.120 0.640 6.069 1.00 0.00 H new ATOM 0 HA ASN A 5 -13.296 0.902 3.666 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -14.172 -1.470 4.174 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -15.802 -0.834 4.084 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -15.846 -1.222 0.540 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -16.725 -1.256 2.072 1.00 0.00 H new ATOM 82 N PRO A 6 -14.782 2.999 3.737 1.00 0.00 N ATOM 83 CA PRO A 6 -15.607 4.153 3.309 1.00 0.00 C ATOM 84 C PRO A 6 -15.633 4.251 1.780 1.00 0.00 C ATOM 85 O PRO A 6 -16.486 3.683 1.127 1.00 0.00 O ATOM 86 CB PRO A 6 -14.888 5.353 3.920 1.00 0.00 C ATOM 87 CG PRO A 6 -13.468 4.913 4.094 1.00 0.00 C ATOM 88 CD PRO A 6 -13.478 3.414 4.266 1.00 0.00 C ATOM 0 HA PRO A 6 -16.647 4.080 3.627 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -14.953 6.225 3.269 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -15.333 5.634 4.874 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -12.870 5.196 3.228 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -13.020 5.396 4.962 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -12.659 2.945 3.720 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -13.365 3.133 5.313 1.00 0.00 H new ATOM 96 N ASN A 7 -14.704 4.967 1.206 1.00 0.00 N ATOM 97 CA ASN A 7 -14.676 5.099 -0.278 1.00 0.00 C ATOM 98 C ASN A 7 -14.364 3.745 -0.923 1.00 0.00 C ATOM 99 O ASN A 7 -14.746 3.478 -2.045 1.00 0.00 O ATOM 100 CB ASN A 7 -13.555 6.098 -0.561 1.00 0.00 C ATOM 101 CG ASN A 7 -12.229 5.539 -0.041 1.00 0.00 C ATOM 102 OD1 ASN A 7 -11.588 4.750 -0.706 1.00 0.00 O ATOM 103 ND2 ASN A 7 -11.790 5.916 1.127 1.00 0.00 N ATOM 0 H ASN A 7 -13.964 5.466 1.701 1.00 0.00 H new ATOM 0 HA ASN A 7 -15.632 5.431 -0.683 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -13.486 6.289 -1.632 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -13.773 7.051 -0.080 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -10.908 5.548 1.483 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -12.329 6.579 1.685 1.00 0.00 H new ATOM 110 N ALA A 8 -13.672 2.890 -0.220 1.00 0.00 N ATOM 111 CA ALA A 8 -13.336 1.555 -0.791 1.00 0.00 C ATOM 112 C ALA A 8 -12.528 1.716 -2.082 1.00 0.00 C ATOM 113 O ALA A 8 -13.041 1.550 -3.171 1.00 0.00 O ATOM 114 CB ALA A 8 -14.685 0.895 -1.080 1.00 0.00 C ATOM 0 H ALA A 8 -13.325 3.058 0.724 1.00 0.00 H new ATOM 0 HA ALA A 8 -12.728 0.958 -0.111 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -14.522 -0.096 -1.504 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -15.252 0.804 -0.153 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -15.244 1.506 -1.789 1.00 0.00 H new ATOM 120 N PHE A 9 -11.269 2.039 -1.968 1.00 0.00 N ATOM 121 CA PHE A 9 -10.430 2.211 -3.190 1.00 0.00 C ATOM 122 C PHE A 9 -8.962 2.398 -2.799 1.00 0.00 C ATOM 123 O PHE A 9 -8.298 3.308 -3.255 1.00 0.00 O ATOM 124 CB PHE A 9 -10.968 3.471 -3.867 1.00 0.00 C ATOM 125 CG PHE A 9 -11.298 3.164 -5.308 1.00 0.00 C ATOM 126 CD1 PHE A 9 -10.275 3.097 -6.262 1.00 0.00 C ATOM 127 CD2 PHE A 9 -12.628 2.948 -5.691 1.00 0.00 C ATOM 128 CE1 PHE A 9 -10.581 2.813 -7.598 1.00 0.00 C ATOM 129 CE2 PHE A 9 -12.933 2.664 -7.027 1.00 0.00 C ATOM 130 CZ PHE A 9 -11.910 2.596 -7.980 1.00 0.00 C ATOM 0 H PHE A 9 -10.785 2.191 -1.083 1.00 0.00 H new ATOM 0 HA PHE A 9 -10.477 1.344 -3.849 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -11.858 3.825 -3.346 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -10.228 4.270 -3.814 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -9.250 3.264 -5.967 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -13.417 3.001 -4.956 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -9.792 2.761 -8.334 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -13.958 2.497 -7.323 1.00 0.00 H new ATOM 0 HZ PHE A 9 -12.146 2.376 -9.011 1.00 0.00 H new ATOM 140 N GLU A 10 -8.448 1.542 -1.957 1.00 0.00 N ATOM 141 CA GLU A 10 -7.022 1.671 -1.540 1.00 0.00 C ATOM 142 C GLU A 10 -6.173 0.595 -2.220 1.00 0.00 C ATOM 143 O GLU A 10 -6.651 -0.475 -2.544 1.00 0.00 O ATOM 144 CB GLU A 10 -7.034 1.469 -0.025 1.00 0.00 C ATOM 145 CG GLU A 10 -6.999 2.830 0.672 1.00 0.00 C ATOM 146 CD GLU A 10 -8.342 3.537 0.480 1.00 0.00 C ATOM 147 OE1 GLU A 10 -9.356 2.858 0.508 1.00 0.00 O ATOM 148 OE2 GLU A 10 -8.334 4.745 0.310 1.00 0.00 O ATOM 0 H GLU A 10 -8.953 0.760 -1.540 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.595 2.634 -1.819 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.927 0.919 0.272 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.175 0.871 0.279 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.793 2.701 1.734 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.193 3.439 0.263 1.00 0.00 H new ATOM 155 N THR A 11 -4.916 0.869 -2.441 1.00 0.00 N ATOM 156 CA THR A 11 -4.039 -0.139 -3.101 1.00 0.00 C ATOM 157 C THR A 11 -2.980 -0.646 -2.118 1.00 0.00 C ATOM 158 O THR A 11 -3.052 -0.399 -0.930 1.00 0.00 O ATOM 159 CB THR A 11 -3.379 0.609 -4.260 1.00 0.00 C ATOM 160 OG1 THR A 11 -4.283 1.580 -4.770 1.00 0.00 O ATOM 161 CG2 THR A 11 -3.013 -0.382 -5.367 1.00 0.00 C ATOM 0 H THR A 11 -4.459 1.747 -2.193 1.00 0.00 H new ATOM 0 HA THR A 11 -4.597 -1.011 -3.442 1.00 0.00 H new ATOM 0 HB THR A 11 -2.475 1.104 -3.906 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.861 2.062 -5.512 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.543 0.152 -6.193 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.320 -1.126 -4.975 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.915 -0.879 -5.723 1.00 0.00 H new ATOM 169 N ASP A 12 -1.997 -1.352 -2.605 1.00 0.00 N ATOM 170 CA ASP A 12 -0.934 -1.874 -1.700 1.00 0.00 C ATOM 171 C ASP A 12 -0.338 -0.733 -0.871 1.00 0.00 C ATOM 172 O ASP A 12 -0.158 0.368 -1.352 1.00 0.00 O ATOM 173 CB ASP A 12 0.119 -2.468 -2.634 1.00 0.00 C ATOM 174 CG ASP A 12 0.732 -1.355 -3.487 1.00 0.00 C ATOM 175 OD1 ASP A 12 0.006 -0.774 -4.277 1.00 0.00 O ATOM 176 OD2 ASP A 12 1.915 -1.103 -3.335 1.00 0.00 O ATOM 0 H ASP A 12 -1.884 -1.590 -3.590 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.315 -2.611 -0.993 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.896 -2.965 -2.054 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.334 -3.224 -3.275 1.00 0.00 H new ATOM 181 N SER A 13 -0.029 -0.987 0.371 1.00 0.00 N ATOM 182 CA SER A 13 0.558 0.083 1.227 1.00 0.00 C ATOM 183 C SER A 13 1.624 0.858 0.448 1.00 0.00 C ATOM 184 O SER A 13 1.356 1.894 -0.127 1.00 0.00 O ATOM 185 CB SER A 13 1.187 -0.654 2.408 1.00 0.00 C ATOM 186 OG SER A 13 1.572 -1.958 1.996 1.00 0.00 O ATOM 0 H SER A 13 -0.157 -1.889 0.830 1.00 0.00 H new ATOM 0 HA SER A 13 -0.188 0.808 1.551 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.054 -0.105 2.774 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.477 -0.715 3.233 1.00 0.00 H new ATOM 0 HG SER A 13 1.978 -2.433 2.751 1.00 0.00 H new ATOM 192 N ASP A 14 2.829 0.362 0.426 1.00 0.00 N ATOM 193 CA ASP A 14 3.913 1.069 -0.317 1.00 0.00 C ATOM 194 C ASP A 14 4.984 0.071 -0.766 1.00 0.00 C ATOM 195 O ASP A 14 6.143 0.195 -0.422 1.00 0.00 O ATOM 196 CB ASP A 14 4.494 2.065 0.686 1.00 0.00 C ATOM 197 CG ASP A 14 3.659 3.348 0.673 1.00 0.00 C ATOM 198 OD1 ASP A 14 3.418 3.863 -0.406 1.00 0.00 O ATOM 199 OD2 ASP A 14 3.277 3.793 1.743 1.00 0.00 O ATOM 0 H ASP A 14 3.112 -0.502 0.889 1.00 0.00 H new ATOM 0 HA ASP A 14 3.544 1.564 -1.216 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.497 1.631 1.686 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.530 2.290 0.433 1.00 0.00 H new ATOM 204 N LEU A 15 4.607 -0.916 -1.531 1.00 0.00 N ATOM 205 CA LEU A 15 5.604 -1.918 -2.001 1.00 0.00 C ATOM 206 C LEU A 15 6.227 -1.462 -3.323 1.00 0.00 C ATOM 207 O LEU A 15 5.721 -0.568 -3.973 1.00 0.00 O ATOM 208 CB LEU A 15 4.806 -3.206 -2.200 1.00 0.00 C ATOM 209 CG LEU A 15 4.433 -3.794 -0.838 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.692 -3.935 0.020 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.441 -2.864 -0.136 1.00 0.00 C ATOM 0 H LEU A 15 3.651 -1.072 -1.851 1.00 0.00 H new ATOM 0 HA LEU A 15 6.422 -2.051 -1.294 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.905 -3.002 -2.778 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.394 -3.926 -2.769 1.00 0.00 H new ATOM 0 HG LEU A 15 3.977 -4.774 -0.979 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.426 -4.354 0.990 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.400 -4.597 -0.479 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.148 -2.955 0.161 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.175 -3.282 0.835 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.897 -1.884 0.004 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.543 -2.762 -0.746 1.00 0.00 H new ATOM 223 N PRO A 16 7.309 -2.098 -3.677 1.00 0.00 N ATOM 224 CA PRO A 16 8.014 -1.760 -4.937 1.00 0.00 C ATOM 225 C PRO A 16 7.197 -2.225 -6.146 1.00 0.00 C ATOM 226 O PRO A 16 6.008 -2.450 -6.053 1.00 0.00 O ATOM 227 CB PRO A 16 9.327 -2.529 -4.829 1.00 0.00 C ATOM 228 CG PRO A 16 9.036 -3.661 -3.898 1.00 0.00 C ATOM 229 CD PRO A 16 7.971 -3.183 -2.946 1.00 0.00 C ATOM 0 HA PRO A 16 8.167 -0.689 -5.072 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.653 -2.893 -5.803 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.125 -1.895 -4.443 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.695 -4.537 -4.450 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.934 -3.956 -3.356 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.272 -3.981 -2.695 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.401 -2.830 -2.009 1.00 0.00 H new ATOM 237 N ALA A 17 7.825 -2.365 -7.280 1.00 0.00 N ATOM 238 CA ALA A 17 7.079 -2.809 -8.493 1.00 0.00 C ATOM 239 C ALA A 17 7.173 -4.328 -8.658 1.00 0.00 C ATOM 240 O ALA A 17 8.230 -4.914 -8.527 1.00 0.00 O ATOM 241 CB ALA A 17 7.767 -2.101 -9.661 1.00 0.00 C ATOM 0 H ALA A 17 8.820 -2.192 -7.420 1.00 0.00 H new ATOM 0 HA ALA A 17 6.018 -2.566 -8.432 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.275 -2.376 -10.594 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.702 -1.022 -9.521 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.815 -2.399 -9.701 1.00 0.00 H new ATOM 247 N GLY A 18 6.074 -4.968 -8.952 1.00 0.00 N ATOM 248 CA GLY A 18 6.092 -6.447 -9.135 1.00 0.00 C ATOM 249 C GLY A 18 5.801 -7.141 -7.804 1.00 0.00 C ATOM 250 O GLY A 18 5.913 -8.343 -7.686 1.00 0.00 O ATOM 0 H GLY A 18 5.162 -4.529 -9.074 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.349 -6.739 -9.877 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.064 -6.763 -9.515 1.00 0.00 H new ATOM 254 N TRP A 19 5.425 -6.398 -6.799 1.00 0.00 N ATOM 255 CA TRP A 19 5.123 -7.027 -5.484 1.00 0.00 C ATOM 256 C TRP A 19 3.673 -6.729 -5.094 1.00 0.00 C ATOM 257 O TRP A 19 3.181 -5.638 -5.299 1.00 0.00 O ATOM 258 CB TRP A 19 6.102 -6.384 -4.507 1.00 0.00 C ATOM 259 CG TRP A 19 7.403 -7.121 -4.559 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.502 -6.707 -5.231 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.759 -8.390 -3.936 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.509 -7.637 -5.057 1.00 0.00 N ATOM 263 CE2 TRP A 19 9.100 -8.693 -4.267 1.00 0.00 C ATOM 264 CE3 TRP A 19 7.055 -9.298 -3.122 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.723 -9.855 -3.808 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.679 -10.468 -2.659 1.00 0.00 C ATOM 267 CH2 TRP A 19 9.010 -10.746 -3.001 1.00 0.00 C ATOM 0 H TRP A 19 5.314 -5.385 -6.832 1.00 0.00 H new ATOM 0 HA TRP A 19 5.230 -8.112 -5.496 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.254 -5.335 -4.763 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.696 -6.410 -3.496 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.579 -5.798 -5.809 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.441 -7.554 -5.463 1.00 0.00 H new ATOM 0 HE3 TRP A 19 6.029 -9.094 -2.852 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.749 -10.064 -4.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 7.130 -11.158 -2.035 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.484 -11.647 -2.641 1.00 0.00 H new ATOM 278 N MET A 20 2.981 -7.689 -4.546 1.00 0.00 N ATOM 279 CA MET A 20 1.561 -7.450 -4.164 1.00 0.00 C ATOM 280 C MET A 20 1.345 -7.663 -2.672 1.00 0.00 C ATOM 281 O MET A 20 2.195 -8.165 -1.965 1.00 0.00 O ATOM 282 CB MET A 20 0.754 -8.480 -4.947 1.00 0.00 C ATOM 283 CG MET A 20 -0.734 -8.324 -4.634 1.00 0.00 C ATOM 284 SD MET A 20 -1.711 -9.139 -5.922 1.00 0.00 S ATOM 285 CE MET A 20 -3.092 -7.969 -5.930 1.00 0.00 C ATOM 0 H MET A 20 3.335 -8.625 -4.347 1.00 0.00 H new ATOM 0 HA MET A 20 1.265 -6.425 -4.385 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.925 -8.352 -6.016 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.085 -9.486 -4.689 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.959 -8.760 -3.661 1.00 0.00 H new ATOM 0 HG3 MET A 20 -0.996 -7.267 -4.578 1.00 0.00 H new ATOM 0 HE1 MET A 20 -3.831 -8.283 -6.668 1.00 0.00 H new ATOM 0 HE2 MET A 20 -3.553 -7.944 -4.943 1.00 0.00 H new ATOM 0 HE3 MET A 20 -2.725 -6.975 -6.184 1.00 0.00 H new ATOM 295 N ARG A 21 0.191 -7.296 -2.208 1.00 0.00 N ATOM 296 CA ARG A 21 -0.141 -7.479 -0.767 1.00 0.00 C ATOM 297 C ARG A 21 -1.396 -8.346 -0.633 1.00 0.00 C ATOM 298 O ARG A 21 -2.479 -7.942 -1.007 1.00 0.00 O ATOM 299 CB ARG A 21 -0.397 -6.073 -0.228 1.00 0.00 C ATOM 300 CG ARG A 21 -0.257 -6.080 1.296 1.00 0.00 C ATOM 301 CD ARG A 21 0.311 -4.739 1.766 1.00 0.00 C ATOM 302 NE ARG A 21 0.747 -4.979 3.169 1.00 0.00 N ATOM 303 CZ ARG A 21 0.224 -4.284 4.142 1.00 0.00 C ATOM 304 NH1 ARG A 21 -1.057 -4.359 4.383 1.00 0.00 N ATOM 305 NH2 ARG A 21 0.980 -3.513 4.875 1.00 0.00 N ATOM 0 H ARG A 21 -0.548 -6.872 -2.768 1.00 0.00 H new ATOM 0 HA ARG A 21 0.657 -7.977 -0.217 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.311 -5.369 -0.666 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.395 -5.739 -0.511 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.227 -6.258 1.760 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.399 -6.893 1.607 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.146 -4.423 1.141 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.441 -3.952 1.715 1.00 0.00 H new ATOM 0 HE ARG A 21 1.454 -5.686 3.370 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.649 -4.961 3.811 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.466 -3.816 5.144 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.981 -3.453 4.688 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.570 -2.970 5.635 1.00 0.00 H new ATOM 319 N VAL A 22 -1.264 -9.534 -0.112 1.00 0.00 N ATOM 320 CA VAL A 22 -2.460 -10.414 0.030 1.00 0.00 C ATOM 321 C VAL A 22 -2.769 -10.670 1.506 1.00 0.00 C ATOM 322 O VAL A 22 -1.982 -10.365 2.380 1.00 0.00 O ATOM 323 CB VAL A 22 -2.079 -11.720 -0.663 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.282 -12.666 -0.670 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.651 -11.428 -2.103 1.00 0.00 C ATOM 0 H VAL A 22 -0.386 -9.933 0.220 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.350 -9.960 -0.406 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.254 -12.187 -0.126 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.009 -13.598 -1.165 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.586 -12.875 0.356 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.109 -12.199 -1.206 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.379 -12.360 -2.598 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.476 -10.959 -2.640 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.793 -10.756 -2.098 1.00 0.00 H new ATOM 335 N GLN A 23 -3.911 -11.233 1.785 1.00 0.00 N ATOM 336 CA GLN A 23 -4.282 -11.520 3.200 1.00 0.00 C ATOM 337 C GLN A 23 -4.525 -13.020 3.386 1.00 0.00 C ATOM 338 O GLN A 23 -5.617 -13.511 3.183 1.00 0.00 O ATOM 339 CB GLN A 23 -5.571 -10.732 3.441 1.00 0.00 C ATOM 340 CG GLN A 23 -5.238 -9.405 4.124 1.00 0.00 C ATOM 341 CD GLN A 23 -6.024 -9.291 5.432 1.00 0.00 C ATOM 342 OE1 GLN A 23 -6.714 -10.213 5.821 1.00 0.00 O ATOM 343 NE2 GLN A 23 -5.948 -8.192 6.131 1.00 0.00 N ATOM 0 H GLN A 23 -4.607 -11.508 1.092 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.496 -11.236 3.900 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.080 -10.548 2.495 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.253 -11.312 4.063 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.168 -9.346 4.324 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.486 -8.573 3.465 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.369 -7.419 5.804 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.468 -8.106 7.004 1.00 0.00 H new ATOM 352 N ASP A 24 -3.515 -13.753 3.766 1.00 0.00 N ATOM 353 CA ASP A 24 -3.693 -15.221 3.960 1.00 0.00 C ATOM 354 C ASP A 24 -4.193 -15.514 5.376 1.00 0.00 C ATOM 355 O ASP A 24 -4.107 -14.685 6.261 1.00 0.00 O ATOM 356 CB ASP A 24 -2.306 -15.819 3.744 1.00 0.00 C ATOM 357 CG ASP A 24 -2.356 -16.823 2.590 1.00 0.00 C ATOM 358 OD1 ASP A 24 -3.219 -17.684 2.617 1.00 0.00 O ATOM 359 OD2 ASP A 24 -1.529 -16.714 1.700 1.00 0.00 O ATOM 0 H ASP A 24 -2.576 -13.401 3.950 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.429 -15.641 3.274 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.589 -15.029 3.522 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.965 -16.312 4.654 1.00 0.00 H new ATOM 364 N THR A 25 -4.718 -16.689 5.597 1.00 0.00 N ATOM 365 CA THR A 25 -5.227 -17.037 6.955 1.00 0.00 C ATOM 366 C THR A 25 -4.118 -16.873 7.997 1.00 0.00 C ATOM 367 O THR A 25 -4.374 -16.600 9.153 1.00 0.00 O ATOM 368 CB THR A 25 -5.656 -18.502 6.851 1.00 0.00 C ATOM 369 OG1 THR A 25 -4.521 -19.305 6.557 1.00 0.00 O ATOM 370 CG2 THR A 25 -6.692 -18.653 5.737 1.00 0.00 C ATOM 0 H THR A 25 -4.816 -17.423 4.896 1.00 0.00 H new ATOM 0 HA THR A 25 -6.048 -16.392 7.266 1.00 0.00 H new ATOM 0 HB THR A 25 -6.093 -18.822 7.797 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.793 -20.244 6.492 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.997 -19.697 5.663 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.561 -18.036 5.963 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.257 -18.334 4.790 1.00 0.00 H new ATOM 378 N SER A 26 -2.886 -17.039 7.599 1.00 0.00 N ATOM 379 CA SER A 26 -1.763 -16.893 8.569 1.00 0.00 C ATOM 380 C SER A 26 -1.444 -15.412 8.794 1.00 0.00 C ATOM 381 O SER A 26 -0.932 -15.028 9.827 1.00 0.00 O ATOM 382 CB SER A 26 -0.580 -17.609 7.915 1.00 0.00 C ATOM 383 OG SER A 26 0.388 -16.650 7.507 1.00 0.00 O ATOM 0 H SER A 26 -2.608 -17.269 6.645 1.00 0.00 H new ATOM 0 HA SER A 26 -2.003 -17.314 9.546 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.135 -18.315 8.617 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.921 -18.186 7.055 1.00 0.00 H new ATOM 0 HG SER A 26 0.403 -16.597 6.529 1.00 0.00 H new ATOM 389 N GLY A 27 -1.740 -14.580 7.835 1.00 0.00 N ATOM 390 CA GLY A 27 -1.453 -13.126 7.996 1.00 0.00 C ATOM 391 C GLY A 27 -1.324 -12.474 6.618 1.00 0.00 C ATOM 392 O GLY A 27 -1.338 -13.141 5.603 1.00 0.00 O ATOM 0 H GLY A 27 -2.168 -14.843 6.947 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.252 -12.648 8.563 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.533 -12.987 8.563 1.00 0.00 H new ATOM 396 N THR A 28 -1.199 -11.177 6.576 1.00 0.00 N ATOM 397 CA THR A 28 -1.069 -10.484 5.262 1.00 0.00 C ATOM 398 C THR A 28 0.364 -10.612 4.737 1.00 0.00 C ATOM 399 O THR A 28 1.299 -10.118 5.335 1.00 0.00 O ATOM 400 CB THR A 28 -1.407 -9.021 5.551 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.661 -8.949 6.217 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.480 -8.243 4.237 1.00 0.00 C ATOM 0 H THR A 28 -1.181 -10.567 7.393 1.00 0.00 H new ATOM 0 HA THR A 28 -1.724 -10.911 4.502 1.00 0.00 H new ATOM 0 HB THR A 28 -0.633 -8.587 6.184 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.879 -8.012 6.404 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.721 -7.200 4.444 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.518 -8.299 3.727 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.253 -8.675 3.601 1.00 0.00 H new ATOM 410 N TYR A 29 0.543 -11.270 3.626 1.00 0.00 N ATOM 411 CA TYR A 29 1.916 -11.426 3.067 1.00 0.00 C ATOM 412 C TYR A 29 2.033 -10.685 1.733 1.00 0.00 C ATOM 413 O TYR A 29 1.313 -9.741 1.474 1.00 0.00 O ATOM 414 CB TYR A 29 2.105 -12.933 2.873 1.00 0.00 C ATOM 415 CG TYR A 29 1.198 -13.432 1.774 1.00 0.00 C ATOM 416 CD1 TYR A 29 -0.144 -13.719 2.049 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.701 -13.617 0.481 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.983 -14.190 1.032 1.00 0.00 C ATOM 419 CE2 TYR A 29 0.864 -14.090 -0.536 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.479 -14.375 -0.262 1.00 0.00 C ATOM 421 OH TYR A 29 -1.305 -14.840 -1.264 1.00 0.00 O ATOM 0 H TYR A 29 -0.201 -11.706 3.081 1.00 0.00 H new ATOM 0 HA TYR A 29 2.678 -11.008 3.725 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.144 -13.148 2.623 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.885 -13.458 3.803 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.533 -13.577 3.047 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.736 -13.394 0.268 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.019 -14.411 1.245 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.254 -14.235 -1.533 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.798 -14.910 -2.100 1.00 0.00 H new ATOM 431 N TYR A 30 2.935 -11.099 0.887 1.00 0.00 N ATOM 432 CA TYR A 30 3.093 -10.406 -0.425 1.00 0.00 C ATOM 433 C TYR A 30 3.250 -11.426 -1.555 1.00 0.00 C ATOM 434 O TYR A 30 3.743 -12.519 -1.357 1.00 0.00 O ATOM 435 CB TYR A 30 4.363 -9.567 -0.278 1.00 0.00 C ATOM 436 CG TYR A 30 4.213 -8.625 0.893 1.00 0.00 C ATOM 437 CD1 TYR A 30 3.673 -7.348 0.698 1.00 0.00 C ATOM 438 CD2 TYR A 30 4.612 -9.030 2.172 1.00 0.00 C ATOM 439 CE1 TYR A 30 3.532 -6.476 1.784 1.00 0.00 C ATOM 440 CE2 TYR A 30 4.471 -8.157 3.258 1.00 0.00 C ATOM 441 CZ TYR A 30 3.931 -6.880 3.063 1.00 0.00 C ATOM 442 OH TYR A 30 3.791 -6.020 4.133 1.00 0.00 O ATOM 0 H TYR A 30 3.568 -11.883 1.045 1.00 0.00 H new ATOM 0 HA TYR A 30 2.225 -9.795 -0.674 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.225 -10.217 -0.127 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.546 -9.002 -1.192 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.366 -7.036 -0.289 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.028 -10.015 2.321 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.115 -5.491 1.635 1.00 0.00 H new ATOM 0 HE2 TYR A 30 4.779 -8.469 4.245 1.00 0.00 H new ATOM 0 HH TYR A 30 4.115 -6.457 4.948 1.00 0.00 H new ATOM 452 N TRP A 31 2.836 -11.074 -2.742 1.00 0.00 N ATOM 453 CA TRP A 31 2.960 -12.019 -3.889 1.00 0.00 C ATOM 454 C TRP A 31 3.833 -11.402 -4.985 1.00 0.00 C ATOM 455 O TRP A 31 3.562 -10.328 -5.480 1.00 0.00 O ATOM 456 CB TRP A 31 1.530 -12.226 -4.385 1.00 0.00 C ATOM 457 CG TRP A 31 1.548 -12.826 -5.754 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.560 -13.561 -6.269 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.526 -12.755 -6.788 1.00 0.00 C ATOM 460 NE1 TRP A 31 2.224 -13.944 -7.555 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.979 -13.471 -7.921 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.740 -12.143 -6.852 1.00 0.00 C ATOM 463 CZ2 TRP A 31 0.205 -13.575 -9.077 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.522 -12.247 -8.014 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.051 -12.961 -9.124 1.00 0.00 C ATOM 0 H TRP A 31 2.417 -10.172 -2.967 1.00 0.00 H new ATOM 0 HA TRP A 31 3.429 -12.961 -3.605 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.989 -12.878 -3.700 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.001 -11.273 -4.403 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.480 -13.808 -5.760 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.823 -14.507 -8.159 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.112 -11.590 -6.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.573 -14.126 -9.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.492 -11.774 -8.052 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.657 -13.037 -10.015 1.00 0.00 H new ATOM 476 N HIS A 32 4.880 -12.076 -5.364 1.00 0.00 N ATOM 477 CA HIS A 32 5.776 -11.533 -6.423 1.00 0.00 C ATOM 478 C HIS A 32 5.160 -11.767 -7.807 1.00 0.00 C ATOM 479 O HIS A 32 5.199 -12.853 -8.348 1.00 0.00 O ATOM 480 CB HIS A 32 7.092 -12.295 -6.257 1.00 0.00 C ATOM 481 CG HIS A 32 8.228 -11.473 -6.805 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.424 -11.831 -7.373 1.00 0.00 N flip ATOM 483 CD2 HIS A 32 8.212 -10.086 -6.800 1.00 0.00 C flip ATOM 484 CE1 HIS A 32 10.142 -10.689 -7.717 1.00 0.00 C flip ATOM 485 NE2 HIS A 32 9.366 -9.665 -7.350 1.00 0.00 N flip ATOM 0 H HIS A 32 5.156 -12.982 -4.986 1.00 0.00 H new ATOM 0 HA HIS A 32 5.928 -10.457 -6.335 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.265 -12.515 -5.204 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.038 -13.251 -6.778 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.418 -9.458 -6.423 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.116 -10.641 -8.181 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.617 -8.684 -7.472 1.00 0.00 H new ATOM 493 N ILE A 33 4.582 -10.742 -8.367 1.00 0.00 N ATOM 494 CA ILE A 33 3.937 -10.857 -9.705 1.00 0.00 C ATOM 495 C ILE A 33 4.936 -11.232 -10.815 1.00 0.00 C ATOM 496 O ILE A 33 4.590 -11.976 -11.711 1.00 0.00 O ATOM 497 CB ILE A 33 3.353 -9.469 -9.960 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.138 -9.261 -9.050 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.923 -9.356 -11.424 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.438 -7.952 -9.414 1.00 0.00 C ATOM 0 H ILE A 33 4.528 -9.814 -7.947 1.00 0.00 H new ATOM 0 HA ILE A 33 3.190 -11.650 -9.716 1.00 0.00 H new ATOM 0 HB ILE A 33 4.105 -8.709 -9.747 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.446 -10.096 -9.156 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.453 -9.238 -8.007 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.506 -8.365 -11.605 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.787 -9.510 -12.070 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.169 -10.112 -11.641 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.575 -7.808 -8.764 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.131 -7.121 -9.286 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.108 -7.992 -10.452 1.00 0.00 H new ATOM 512 N PRO A 34 6.134 -10.697 -10.755 1.00 0.00 N ATOM 513 CA PRO A 34 7.133 -10.998 -11.813 1.00 0.00 C ATOM 514 C PRO A 34 7.629 -12.445 -11.719 1.00 0.00 C ATOM 515 O PRO A 34 7.506 -13.210 -12.656 1.00 0.00 O ATOM 516 CB PRO A 34 8.259 -10.003 -11.543 1.00 0.00 C ATOM 517 CG PRO A 34 8.135 -9.659 -10.096 1.00 0.00 C ATOM 518 CD PRO A 34 6.677 -9.790 -9.730 1.00 0.00 C ATOM 0 HA PRO A 34 6.722 -10.903 -12.818 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.233 -10.441 -11.762 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.160 -9.116 -12.169 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.746 -10.326 -9.488 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.489 -8.645 -9.910 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.552 -10.200 -8.728 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.173 -8.824 -9.744 1.00 0.00 H new ATOM 526 N THR A 35 8.191 -12.833 -10.608 1.00 0.00 N ATOM 527 CA THR A 35 8.690 -14.234 -10.482 1.00 0.00 C ATOM 528 C THR A 35 7.611 -15.136 -9.878 1.00 0.00 C ATOM 529 O THR A 35 7.414 -16.256 -10.308 1.00 0.00 O ATOM 530 CB THR A 35 9.900 -14.146 -9.559 1.00 0.00 C ATOM 531 OG1 THR A 35 10.382 -12.810 -9.537 1.00 0.00 O ATOM 532 CG2 THR A 35 10.999 -15.081 -10.066 1.00 0.00 C ATOM 0 H THR A 35 8.327 -12.246 -9.785 1.00 0.00 H new ATOM 0 HA THR A 35 8.949 -14.664 -11.449 1.00 0.00 H new ATOM 0 HB THR A 35 9.611 -14.443 -8.551 1.00 0.00 H new ATOM 0 HG1 THR A 35 10.505 -12.522 -8.608 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.864 -15.018 -9.406 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.627 -16.106 -10.080 1.00 0.00 H new ATOM 0 HG23 THR A 35 11.290 -14.787 -11.074 1.00 0.00 H new ATOM 540 N GLY A 36 6.910 -14.662 -8.887 1.00 0.00 N ATOM 541 CA GLY A 36 5.844 -15.496 -8.262 1.00 0.00 C ATOM 542 C GLY A 36 6.264 -15.908 -6.849 1.00 0.00 C ATOM 543 O GLY A 36 5.517 -16.545 -6.132 1.00 0.00 O ATOM 0 H GLY A 36 7.028 -13.733 -8.482 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.909 -14.937 -8.224 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.661 -16.383 -8.869 1.00 0.00 H new ATOM 547 N THR A 37 7.451 -15.552 -6.440 1.00 0.00 N ATOM 548 CA THR A 37 7.908 -15.929 -5.070 1.00 0.00 C ATOM 549 C THR A 37 7.034 -15.247 -4.018 1.00 0.00 C ATOM 550 O THR A 37 6.509 -14.179 -4.235 1.00 0.00 O ATOM 551 CB THR A 37 9.344 -15.420 -4.967 1.00 0.00 C ATOM 552 OG1 THR A 37 9.943 -15.413 -6.255 1.00 0.00 O ATOM 553 CG2 THR A 37 10.143 -16.330 -4.034 1.00 0.00 C ATOM 0 H THR A 37 8.123 -15.018 -6.992 1.00 0.00 H new ATOM 0 HA THR A 37 7.843 -17.004 -4.901 1.00 0.00 H new ATOM 0 HB THR A 37 9.340 -14.406 -4.567 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.864 -15.084 -6.186 1.00 0.00 H new ATOM 0 HG21 THR A 37 11.168 -15.966 -3.961 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.686 -16.328 -3.045 1.00 0.00 H new ATOM 0 HG23 THR A 37 10.146 -17.345 -4.431 1.00 0.00 H new ATOM 561 N THR A 38 6.880 -15.851 -2.875 1.00 0.00 N ATOM 562 CA THR A 38 6.041 -15.227 -1.811 1.00 0.00 C ATOM 563 C THR A 38 6.883 -14.981 -0.555 1.00 0.00 C ATOM 564 O THR A 38 7.821 -15.702 -0.276 1.00 0.00 O ATOM 565 CB THR A 38 4.936 -16.245 -1.525 1.00 0.00 C ATOM 566 OG1 THR A 38 5.428 -17.557 -1.764 1.00 0.00 O ATOM 567 CG2 THR A 38 3.740 -15.971 -2.440 1.00 0.00 C ATOM 0 H THR A 38 7.297 -16.749 -2.629 1.00 0.00 H new ATOM 0 HA THR A 38 5.634 -14.263 -2.117 1.00 0.00 H new ATOM 0 HB THR A 38 4.622 -16.159 -0.485 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.721 -18.210 -1.579 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.952 -16.696 -2.236 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.363 -14.965 -2.255 1.00 0.00 H new ATOM 0 HG23 THR A 38 4.051 -16.056 -3.481 1.00 0.00 H new ATOM 575 N GLN A 39 6.557 -13.971 0.202 1.00 0.00 N ATOM 576 CA GLN A 39 7.341 -13.682 1.437 1.00 0.00 C ATOM 577 C GLN A 39 6.406 -13.222 2.559 1.00 0.00 C ATOM 578 O GLN A 39 5.202 -13.339 2.461 1.00 0.00 O ATOM 579 CB GLN A 39 8.300 -12.558 1.046 1.00 0.00 C ATOM 580 CG GLN A 39 9.170 -13.012 -0.126 1.00 0.00 C ATOM 581 CD GLN A 39 10.525 -12.305 -0.062 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.592 -11.093 -0.085 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.616 -13.017 0.020 1.00 0.00 N ATOM 0 H GLN A 39 5.782 -13.333 0.020 1.00 0.00 H new ATOM 0 HA GLN A 39 7.872 -14.561 1.804 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.738 -11.666 0.771 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.928 -12.290 1.896 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.310 -14.092 -0.091 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.674 -12.785 -1.070 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.560 -14.035 0.039 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.524 -12.555 0.065 1.00 0.00 H new ATOM 592 N TRP A 40 6.952 -12.702 3.622 1.00 0.00 N ATOM 593 CA TRP A 40 6.092 -12.236 4.748 1.00 0.00 C ATOM 594 C TRP A 40 6.585 -10.884 5.271 1.00 0.00 C ATOM 595 O TRP A 40 6.057 -10.345 6.223 1.00 0.00 O ATOM 596 CB TRP A 40 6.235 -13.311 5.825 1.00 0.00 C ATOM 597 CG TRP A 40 5.681 -14.604 5.316 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.402 -15.567 4.697 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.309 -15.091 5.371 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.560 -16.614 4.369 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.259 -16.368 4.764 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.115 -14.554 5.884 1.00 0.00 C ATOM 603 CZ2 TRP A 40 3.067 -17.086 4.669 1.00 0.00 C ATOM 604 CZ3 TRP A 40 1.912 -15.274 5.791 1.00 0.00 C ATOM 605 CH2 TRP A 40 1.890 -16.539 5.184 1.00 0.00 C ATOM 0 H TRP A 40 7.955 -12.579 3.761 1.00 0.00 H new ATOM 0 HA TRP A 40 5.055 -12.097 4.443 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.284 -13.434 6.094 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.707 -13.008 6.729 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.462 -15.525 4.492 1.00 0.00 H new ATOM 0 HE1 TRP A 40 5.863 -17.464 3.893 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.123 -13.581 6.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.054 -18.059 4.200 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.001 -14.852 6.188 1.00 0.00 H new ATOM 0 HH2 TRP A 40 0.963 -17.089 5.115 1.00 0.00 H new ATOM 616 N GLU A 41 7.597 -10.333 4.659 1.00 0.00 N ATOM 617 CA GLU A 41 8.124 -9.017 5.123 1.00 0.00 C ATOM 618 C GLU A 41 8.116 -8.009 3.971 1.00 0.00 C ATOM 619 O GLU A 41 7.993 -8.382 2.820 1.00 0.00 O ATOM 620 CB GLU A 41 9.556 -9.303 5.576 1.00 0.00 C ATOM 621 CG GLU A 41 9.566 -10.518 6.504 1.00 0.00 C ATOM 622 CD GLU A 41 10.734 -10.402 7.486 1.00 0.00 C ATOM 623 OE1 GLU A 41 10.567 -9.745 8.500 1.00 0.00 O ATOM 624 OE2 GLU A 41 11.776 -10.972 7.206 1.00 0.00 O ATOM 0 H GLU A 41 8.082 -10.737 3.858 1.00 0.00 H new ATOM 0 HA GLU A 41 7.521 -8.588 5.923 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.192 -9.488 4.710 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.965 -8.435 6.092 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.624 -10.580 7.049 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.658 -11.434 5.920 1.00 0.00 H new ATOM 631 N PRO A 42 8.250 -6.760 4.322 1.00 0.00 N ATOM 632 CA PRO A 42 8.263 -5.679 3.306 1.00 0.00 C ATOM 633 C PRO A 42 9.575 -5.706 2.517 1.00 0.00 C ATOM 634 O PRO A 42 10.629 -5.431 3.056 1.00 0.00 O ATOM 635 CB PRO A 42 8.152 -4.405 4.140 1.00 0.00 C ATOM 636 CG PRO A 42 8.687 -4.775 5.486 1.00 0.00 C ATOM 637 CD PRO A 42 8.402 -6.241 5.686 1.00 0.00 C ATOM 0 HA PRO A 42 7.465 -5.770 2.569 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.727 -3.592 3.697 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.118 -4.065 4.206 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.758 -4.579 5.542 1.00 0.00 H new ATOM 0 HG3 PRO A 42 8.213 -4.180 6.266 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.216 -6.738 6.214 1.00 0.00 H new ATOM 0 HD3 PRO A 42 7.498 -6.396 6.275 1.00 0.00 H new ATOM 645 N PRO A 43 9.462 -6.040 1.260 1.00 0.00 N ATOM 646 CA PRO A 43 10.655 -6.108 0.380 1.00 0.00 C ATOM 647 C PRO A 43 11.158 -4.700 0.052 1.00 0.00 C ATOM 648 O PRO A 43 10.403 -3.749 0.031 1.00 0.00 O ATOM 649 CB PRO A 43 10.136 -6.807 -0.873 1.00 0.00 C ATOM 650 CG PRO A 43 8.665 -6.534 -0.888 1.00 0.00 C ATOM 651 CD PRO A 43 8.228 -6.381 0.546 1.00 0.00 C ATOM 0 HA PRO A 43 11.495 -6.631 0.836 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.619 -6.419 -1.770 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.338 -7.878 -0.840 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.447 -5.629 -1.456 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.127 -7.350 -1.370 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.476 -5.599 0.653 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.787 -7.301 0.929 1.00 0.00 H new ATOM 659 N GLY A 44 12.431 -4.561 -0.203 1.00 0.00 N ATOM 660 CA GLY A 44 12.983 -3.216 -0.527 1.00 0.00 C ATOM 661 C GLY A 44 14.387 -3.087 0.065 1.00 0.00 C ATOM 662 O GLY A 44 15.064 -4.068 0.300 1.00 0.00 O ATOM 0 H GLY A 44 13.112 -5.321 -0.201 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.018 -3.076 -1.607 1.00 0.00 H new ATOM 0 HA3 GLY A 44 12.334 -2.438 -0.125 1.00 0.00 H new ATOM 666 N ARG A 45 14.831 -1.884 0.310 1.00 0.00 N ATOM 667 CA ARG A 45 16.191 -1.695 0.888 1.00 0.00 C ATOM 668 C ARG A 45 16.146 -0.671 2.024 1.00 0.00 C ATOM 669 O ARG A 45 15.200 0.079 2.159 1.00 0.00 O ATOM 670 CB ARG A 45 17.045 -1.177 -0.270 1.00 0.00 C ATOM 671 CG ARG A 45 18.527 -1.382 0.055 1.00 0.00 C ATOM 672 CD ARG A 45 19.355 -1.228 -1.223 1.00 0.00 C ATOM 673 NE ARG A 45 20.711 -1.727 -0.863 1.00 0.00 N ATOM 674 CZ ARG A 45 21.731 -0.913 -0.883 1.00 0.00 C ATOM 675 NH1 ARG A 45 22.100 -0.357 -2.005 1.00 0.00 N ATOM 676 NH2 ARG A 45 22.383 -0.656 0.218 1.00 0.00 N ATOM 0 H ARG A 45 14.310 -1.025 0.135 1.00 0.00 H new ATOM 0 HA ARG A 45 16.593 -2.617 1.309 1.00 0.00 H new ATOM 0 HB2 ARG A 45 16.787 -1.703 -1.189 1.00 0.00 H new ATOM 0 HB3 ARG A 45 16.842 -0.120 -0.440 1.00 0.00 H new ATOM 0 HG2 ARG A 45 18.851 -0.656 0.801 1.00 0.00 H new ATOM 0 HG3 ARG A 45 18.683 -2.371 0.485 1.00 0.00 H new ATOM 0 HD2 ARG A 45 18.927 -1.804 -2.043 1.00 0.00 H new ATOM 0 HD3 ARG A 45 19.390 -0.188 -1.548 1.00 0.00 H new ATOM 0 HE ARG A 45 20.843 -2.704 -0.601 1.00 0.00 H new ATOM 0 HH11 ARG A 45 21.591 -0.559 -2.866 1.00 0.00 H new ATOM 0 HH12 ARG A 45 22.897 0.279 -2.021 1.00 0.00 H new ATOM 0 HH21 ARG A 45 22.095 -1.091 1.094 1.00 0.00 H new ATOM 0 HH22 ARG A 45 23.180 -0.020 0.202 1.00 0.00 H new ATOM 690 N ALA A 46 17.162 -0.634 2.842 1.00 0.00 N ATOM 691 CA ALA A 46 17.176 0.342 3.970 1.00 0.00 C ATOM 692 C ALA A 46 16.002 0.077 4.915 1.00 0.00 C ATOM 693 O ALA A 46 14.925 -0.296 4.495 1.00 0.00 O ATOM 694 CB ALA A 46 17.035 1.714 3.310 1.00 0.00 C ATOM 0 H ALA A 46 17.983 -1.236 2.779 1.00 0.00 H new ATOM 0 HA ALA A 46 18.085 0.269 4.567 1.00 0.00 H new ATOM 0 HB1 ALA A 46 17.037 2.489 4.077 1.00 0.00 H new ATOM 0 HB2 ALA A 46 17.869 1.877 2.628 1.00 0.00 H new ATOM 0 HB3 ALA A 46 16.098 1.756 2.754 1.00 0.00 H new ATOM 700 N SER A 47 16.203 0.267 6.189 1.00 0.00 N ATOM 701 CA SER A 47 15.099 0.028 7.164 1.00 0.00 C ATOM 702 C SER A 47 15.518 0.497 8.560 1.00 0.00 C ATOM 703 O SER A 47 14.908 1.383 9.124 1.00 0.00 O ATOM 704 CB SER A 47 14.869 -1.485 7.151 1.00 0.00 C ATOM 705 OG SER A 47 15.932 -2.120 6.452 1.00 0.00 O ATOM 0 H SER A 47 17.084 0.578 6.599 1.00 0.00 H new ATOM 0 HA SER A 47 14.194 0.576 6.902 1.00 0.00 H new ATOM 0 HB2 SER A 47 14.813 -1.864 8.172 1.00 0.00 H new ATOM 0 HB3 SER A 47 13.917 -1.715 6.673 1.00 0.00 H new ATOM 0 HG SER A 47 15.786 -3.089 6.445 1.00 0.00 H new ATOM 711 N PRO A 48 16.553 -0.115 9.070 1.00 0.00 N ATOM 712 CA PRO A 48 17.064 0.248 10.414 1.00 0.00 C ATOM 713 C PRO A 48 17.750 1.616 10.373 1.00 0.00 C ATOM 714 O PRO A 48 17.919 2.205 9.324 1.00 0.00 O ATOM 715 CB PRO A 48 18.070 -0.857 10.725 1.00 0.00 C ATOM 716 CG PRO A 48 18.505 -1.370 9.390 1.00 0.00 C ATOM 717 CD PRO A 48 17.340 -1.189 8.452 1.00 0.00 C ATOM 0 HA PRO A 48 16.278 0.325 11.165 1.00 0.00 H new ATOM 0 HB2 PRO A 48 18.916 -0.472 11.295 1.00 0.00 H new ATOM 0 HB3 PRO A 48 17.616 -1.647 11.323 1.00 0.00 H new ATOM 0 HG2 PRO A 48 19.378 -0.824 9.032 1.00 0.00 H new ATOM 0 HG3 PRO A 48 18.790 -2.420 9.454 1.00 0.00 H new ATOM 0 HD2 PRO A 48 17.672 -0.915 7.451 1.00 0.00 H new ATOM 0 HD3 PRO A 48 16.758 -2.106 8.356 1.00 0.00 H new ATOM 725 N SER A 49 18.145 2.126 11.507 1.00 0.00 N ATOM 726 CA SER A 49 18.819 3.456 11.531 1.00 0.00 C ATOM 727 C SER A 49 19.543 3.658 12.865 1.00 0.00 C ATOM 728 O SER A 49 18.951 3.573 13.923 1.00 0.00 O ATOM 729 CB SER A 49 17.690 4.474 11.375 1.00 0.00 C ATOM 730 OG SER A 49 17.105 4.724 12.647 1.00 0.00 O ATOM 0 H SER A 49 18.031 1.680 12.417 1.00 0.00 H new ATOM 0 HA SER A 49 19.568 3.554 10.745 1.00 0.00 H new ATOM 0 HB2 SER A 49 18.076 5.401 10.951 1.00 0.00 H new ATOM 0 HB3 SER A 49 16.937 4.096 10.683 1.00 0.00 H new ATOM 0 HG SER A 49 17.438 4.069 13.295 1.00 0.00 H new ATOM 736 N GLN A 50 20.819 3.926 12.824 1.00 0.00 N ATOM 737 CA GLN A 50 21.578 4.134 14.091 1.00 0.00 C ATOM 738 C GLN A 50 22.581 5.280 13.925 1.00 0.00 C ATOM 739 O GLN A 50 22.419 6.284 14.598 1.00 0.00 O ATOM 740 CB GLN A 50 22.308 2.814 14.338 1.00 0.00 C ATOM 741 CG GLN A 50 21.465 1.926 15.254 1.00 0.00 C ATOM 742 CD GLN A 50 22.151 0.569 15.426 1.00 0.00 C ATOM 743 OE1 GLN A 50 22.758 0.307 16.445 1.00 0.00 O ATOM 744 NE2 GLN A 50 22.081 -0.310 14.465 1.00 0.00 N ATOM 745 OXT GLN A 50 23.492 5.131 13.128 1.00 0.00 O ATOM 0 H GLN A 50 21.369 4.010 11.969 1.00 0.00 H new ATOM 0 HA GLN A 50 20.926 4.400 14.923 1.00 0.00 H new ATOM 0 HB2 GLN A 50 22.493 2.306 13.391 1.00 0.00 H new ATOM 0 HB3 GLN A 50 23.280 3.004 14.793 1.00 0.00 H new ATOM 0 HG2 GLN A 50 21.336 2.405 16.224 1.00 0.00 H new ATOM 0 HG3 GLN A 50 20.470 1.791 14.831 1.00 0.00 H new ATOM 0 HE21 GLN A 50 21.571 -0.090 13.609 1.00 0.00 H new ATOM 0 HE22 GLN A 50 22.536 -1.217 14.569 1.00 0.00 H new TER 754 GLN A 50