USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=14 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= -14.4! C(o=-16!,f=-26!) USER MOD Set 1.2: A 35 THR OG1 : rot -134:sc= -1.51! USER MOD Set 2.1: A 23 GLN : amide:sc= 0 X(o=-1.4,f=-1.4) USER MOD Set 2.2: A 28 THR OG1 : rot 180:sc= -1.4! USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc=-0.00654 K(o=-0.0065,f=-0.74) USER MOD Single : A 7 ASN : amide:sc= -0.0492 K(o=-0.049,f=-2.4!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl -111:sc= -2.22 (180deg=-4.07!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.366 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -1.05 USER MOD Single : A 30 TYR OH : rot 180:sc= -0.0581 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 61:sc= 0.00728 USER MOD Single : A 39 GLN : amide:sc= -1.68 X(o=-1.7,f=-2!) USER MOD Single : A 47 SER OG : rot -75:sc= 0.992 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.457 K(o=-0.46,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.913 6.468 -22.370 1.00 0.00 N ATOM 2 CA ASP A 1 -3.391 6.984 -21.055 1.00 0.00 C ATOM 3 C ASP A 1 -4.916 6.877 -20.967 1.00 0.00 C ATOM 4 O ASP A 1 -5.623 7.862 -21.048 1.00 0.00 O ATOM 5 CB ASP A 1 -2.954 8.450 -21.022 1.00 0.00 C ATOM 6 CG ASP A 1 -1.646 8.574 -20.240 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.463 7.815 -19.303 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.847 9.427 -20.593 1.00 0.00 O ATOM 0 H1 ASP A 1 -1.877 6.546 -22.418 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.190 5.471 -22.473 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.338 7.027 -23.137 1.00 0.00 H new ATOM 0 HA ASP A 1 -2.984 6.418 -20.217 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -2.820 8.824 -22.037 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -3.728 9.061 -20.557 1.00 0.00 H new ATOM 13 N SER A 2 -5.427 5.688 -20.801 1.00 0.00 N ATOM 14 CA SER A 2 -6.906 5.520 -20.707 1.00 0.00 C ATOM 15 C SER A 2 -7.346 5.519 -19.240 1.00 0.00 C ATOM 16 O SER A 2 -6.558 5.278 -18.346 1.00 0.00 O ATOM 17 CB SER A 2 -7.192 4.164 -21.352 1.00 0.00 C ATOM 18 OG SER A 2 -8.576 4.078 -21.666 1.00 0.00 O ATOM 0 H SER A 2 -4.886 4.827 -20.726 1.00 0.00 H new ATOM 0 HA SER A 2 -7.446 6.329 -21.200 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.594 4.044 -22.255 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.910 3.359 -20.674 1.00 0.00 H new ATOM 0 HG SER A 2 -8.764 3.211 -22.082 1.00 0.00 H new ATOM 24 N PHE A 3 -8.597 5.790 -18.985 1.00 0.00 N ATOM 25 CA PHE A 3 -9.083 5.805 -17.576 1.00 0.00 C ATOM 26 C PHE A 3 -9.305 4.376 -17.076 1.00 0.00 C ATOM 27 O PHE A 3 -10.273 3.729 -17.426 1.00 0.00 O ATOM 28 CB PHE A 3 -10.408 6.567 -17.621 1.00 0.00 C ATOM 29 CG PHE A 3 -10.920 6.771 -16.216 1.00 0.00 C ATOM 30 CD1 PHE A 3 -10.143 7.469 -15.283 1.00 0.00 C ATOM 31 CD2 PHE A 3 -12.170 6.261 -15.844 1.00 0.00 C ATOM 32 CE1 PHE A 3 -10.617 7.657 -13.979 1.00 0.00 C ATOM 33 CE2 PHE A 3 -12.644 6.449 -14.541 1.00 0.00 C ATOM 34 CZ PHE A 3 -11.867 7.147 -13.609 1.00 0.00 C ATOM 0 H PHE A 3 -9.303 6.001 -19.690 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.367 6.271 -16.899 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.269 7.530 -18.112 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -11.139 6.012 -18.209 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.179 7.862 -15.569 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -12.769 5.722 -16.563 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -10.018 8.195 -13.259 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -13.608 6.056 -14.255 1.00 0.00 H new ATOM 0 HZ PHE A 3 -12.232 7.292 -12.603 1.00 0.00 H new ATOM 44 N TRP A 4 -8.417 3.876 -16.261 1.00 0.00 N ATOM 45 CA TRP A 4 -8.581 2.490 -15.741 1.00 0.00 C ATOM 46 C TRP A 4 -9.926 2.350 -15.023 1.00 0.00 C ATOM 47 O TRP A 4 -10.735 3.257 -15.018 1.00 0.00 O ATOM 48 CB TRP A 4 -7.422 2.293 -14.762 1.00 0.00 C ATOM 49 CG TRP A 4 -7.671 3.092 -13.522 1.00 0.00 C ATOM 50 CD1 TRP A 4 -7.566 4.437 -13.431 1.00 0.00 C ATOM 51 CD2 TRP A 4 -8.059 2.620 -12.200 1.00 0.00 C ATOM 52 NE1 TRP A 4 -7.866 4.822 -12.137 1.00 0.00 N ATOM 53 CE2 TRP A 4 -8.177 3.737 -11.340 1.00 0.00 C ATOM 54 CE3 TRP A 4 -8.319 1.344 -11.669 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -8.540 3.594 -10.000 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -8.684 1.196 -10.321 1.00 0.00 C ATOM 57 CH2 TRP A 4 -8.794 2.320 -9.488 1.00 0.00 C ATOM 0 H TRP A 4 -7.586 4.367 -15.933 1.00 0.00 H new ATOM 0 HA TRP A 4 -8.570 1.746 -16.537 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -7.320 1.237 -14.512 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -6.485 2.603 -15.225 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -7.293 5.102 -14.237 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.859 5.788 -11.811 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -8.237 0.473 -12.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -8.624 4.463 -9.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.881 0.212 -9.923 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -9.075 2.200 -8.452 1.00 0.00 H new ATOM 68 N ASN A 5 -10.174 1.220 -14.421 1.00 0.00 N ATOM 69 CA ASN A 5 -11.468 1.022 -13.707 1.00 0.00 C ATOM 70 C ASN A 5 -11.610 2.039 -12.571 1.00 0.00 C ATOM 71 O ASN A 5 -10.634 2.598 -12.112 1.00 0.00 O ATOM 72 CB ASN A 5 -11.397 -0.400 -13.148 1.00 0.00 C ATOM 73 CG ASN A 5 -12.091 -1.362 -14.111 1.00 0.00 C ATOM 74 OD1 ASN A 5 -12.163 -1.107 -15.297 1.00 0.00 O ATOM 75 ND2 ASN A 5 -12.609 -2.468 -13.649 1.00 0.00 N ATOM 0 H ASN A 5 -9.537 0.424 -14.392 1.00 0.00 H new ATOM 0 HA ASN A 5 -12.327 1.161 -14.364 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -10.357 -0.696 -13.008 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -11.874 -0.441 -12.169 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -13.074 -3.117 -14.283 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -12.549 -2.683 -12.654 1.00 0.00 H new ATOM 82 N PRO A 6 -12.831 2.241 -12.155 1.00 0.00 N ATOM 83 CA PRO A 6 -13.115 3.200 -11.059 1.00 0.00 C ATOM 84 C PRO A 6 -12.676 2.614 -9.714 1.00 0.00 C ATOM 85 O PRO A 6 -11.548 2.780 -9.294 1.00 0.00 O ATOM 86 CB PRO A 6 -14.630 3.366 -11.114 1.00 0.00 C ATOM 87 CG PRO A 6 -15.138 2.110 -11.750 1.00 0.00 C ATOM 88 CD PRO A 6 -14.050 1.602 -12.663 1.00 0.00 C ATOM 0 HA PRO A 6 -12.585 4.146 -11.166 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -15.048 3.500 -10.116 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -14.909 4.244 -11.697 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -15.383 1.366 -10.992 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -16.052 2.305 -12.311 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -13.975 0.515 -12.628 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -14.241 1.875 -13.701 1.00 0.00 H new ATOM 96 N ASN A 7 -13.555 1.928 -9.035 1.00 0.00 N ATOM 97 CA ASN A 7 -13.183 1.333 -7.719 1.00 0.00 C ATOM 98 C ASN A 7 -12.429 0.017 -7.930 1.00 0.00 C ATOM 99 O ASN A 7 -11.268 -0.105 -7.596 1.00 0.00 O ATOM 100 CB ASN A 7 -14.511 1.082 -7.005 1.00 0.00 C ATOM 101 CG ASN A 7 -14.248 0.804 -5.523 1.00 0.00 C ATOM 102 OD1 ASN A 7 -13.112 0.713 -5.102 1.00 0.00 O ATOM 103 ND2 ASN A 7 -15.258 0.665 -4.708 1.00 0.00 N ATOM 0 H ASN A 7 -14.514 1.754 -9.334 1.00 0.00 H new ATOM 0 HA ASN A 7 -12.529 1.986 -7.141 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -15.164 1.948 -7.113 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -15.026 0.236 -7.459 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -15.093 0.480 -3.719 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -16.212 0.741 -5.061 1.00 0.00 H new ATOM 110 N ALA A 8 -13.082 -0.968 -8.486 1.00 0.00 N ATOM 111 CA ALA A 8 -12.400 -2.274 -8.719 1.00 0.00 C ATOM 112 C ALA A 8 -11.757 -2.773 -7.423 1.00 0.00 C ATOM 113 O ALA A 8 -11.977 -2.227 -6.359 1.00 0.00 O ATOM 114 CB ALA A 8 -11.329 -1.978 -9.769 1.00 0.00 C ATOM 0 H ALA A 8 -14.055 -0.925 -8.788 1.00 0.00 H new ATOM 0 HA ALA A 8 -13.092 -3.049 -9.049 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -10.780 -2.892 -9.996 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -11.803 -1.604 -10.677 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.639 -1.227 -9.384 1.00 0.00 H new ATOM 120 N PHE A 9 -10.964 -3.805 -7.502 1.00 0.00 N ATOM 121 CA PHE A 9 -10.306 -4.336 -6.275 1.00 0.00 C ATOM 122 C PHE A 9 -9.106 -3.462 -5.899 1.00 0.00 C ATOM 123 O PHE A 9 -8.228 -3.218 -6.704 1.00 0.00 O ATOM 124 CB PHE A 9 -9.847 -5.746 -6.649 1.00 0.00 C ATOM 125 CG PHE A 9 -10.974 -6.722 -6.412 1.00 0.00 C ATOM 126 CD1 PHE A 9 -12.290 -6.360 -6.724 1.00 0.00 C ATOM 127 CD2 PHE A 9 -10.703 -7.988 -5.881 1.00 0.00 C ATOM 128 CE1 PHE A 9 -13.335 -7.266 -6.505 1.00 0.00 C ATOM 129 CE2 PHE A 9 -11.749 -8.893 -5.661 1.00 0.00 C ATOM 130 CZ PHE A 9 -13.065 -8.532 -5.972 1.00 0.00 C ATOM 0 H PHE A 9 -10.743 -4.304 -8.364 1.00 0.00 H new ATOM 0 HA PHE A 9 -10.977 -4.341 -5.416 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.541 -5.775 -7.695 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -8.978 -6.027 -6.054 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -12.499 -5.383 -7.133 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -9.688 -8.267 -5.641 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -14.350 -6.988 -6.747 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -11.540 -9.870 -5.251 1.00 0.00 H new ATOM 0 HZ PHE A 9 -13.872 -9.230 -5.801 1.00 0.00 H new ATOM 140 N GLU A 10 -9.062 -2.987 -4.686 1.00 0.00 N ATOM 141 CA GLU A 10 -7.920 -2.128 -4.262 1.00 0.00 C ATOM 142 C GLU A 10 -6.592 -2.810 -4.598 1.00 0.00 C ATOM 143 O GLU A 10 -6.538 -3.999 -4.841 1.00 0.00 O ATOM 144 CB GLU A 10 -8.081 -1.975 -2.750 1.00 0.00 C ATOM 145 CG GLU A 10 -9.124 -0.896 -2.454 1.00 0.00 C ATOM 146 CD GLU A 10 -9.964 -1.314 -1.246 1.00 0.00 C ATOM 147 OE1 GLU A 10 -10.680 -2.295 -1.358 1.00 0.00 O ATOM 148 OE2 GLU A 10 -9.877 -0.645 -0.230 1.00 0.00 O ATOM 0 H GLU A 10 -9.767 -3.156 -3.969 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.916 -1.164 -4.770 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.388 -2.923 -2.309 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.126 -1.707 -2.297 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.631 0.056 -2.256 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.766 -0.748 -3.323 1.00 0.00 H new ATOM 155 N THR A 11 -5.520 -2.067 -4.616 1.00 0.00 N ATOM 156 CA THR A 11 -4.196 -2.673 -4.939 1.00 0.00 C ATOM 157 C THR A 11 -3.319 -2.733 -3.686 1.00 0.00 C ATOM 158 O THR A 11 -3.796 -2.609 -2.576 1.00 0.00 O ATOM 159 CB THR A 11 -3.578 -1.741 -5.982 1.00 0.00 C ATOM 160 OG1 THR A 11 -4.611 -1.153 -6.759 1.00 0.00 O ATOM 161 CG2 THR A 11 -2.642 -2.539 -6.892 1.00 0.00 C ATOM 0 H THR A 11 -5.503 -1.066 -4.421 1.00 0.00 H new ATOM 0 HA THR A 11 -4.290 -3.694 -5.308 1.00 0.00 H new ATOM 0 HB THR A 11 -3.010 -0.958 -5.480 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.217 -0.554 -7.427 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.202 -1.874 -7.635 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.850 -2.989 -6.294 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.206 -3.323 -7.396 1.00 0.00 H new ATOM 169 N ASP A 12 -2.039 -2.922 -3.857 1.00 0.00 N ATOM 170 CA ASP A 12 -1.132 -2.988 -2.676 1.00 0.00 C ATOM 171 C ASP A 12 -1.251 -1.707 -1.847 1.00 0.00 C ATOM 172 O ASP A 12 -2.009 -0.814 -2.172 1.00 0.00 O ATOM 173 CB ASP A 12 0.273 -3.120 -3.265 1.00 0.00 C ATOM 174 CG ASP A 12 0.519 -1.986 -4.261 1.00 0.00 C ATOM 175 OD1 ASP A 12 0.507 -0.840 -3.840 1.00 0.00 O ATOM 176 OD2 ASP A 12 0.716 -2.281 -5.428 1.00 0.00 O ATOM 0 H ASP A 12 -1.582 -3.033 -4.762 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.375 -3.818 -2.012 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.017 -3.086 -2.469 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.381 -4.084 -3.762 1.00 0.00 H new ATOM 181 N SER A 13 -0.508 -1.611 -0.779 1.00 0.00 N ATOM 182 CA SER A 13 -0.579 -0.387 0.070 1.00 0.00 C ATOM 183 C SER A 13 0.715 0.418 -0.050 1.00 0.00 C ATOM 184 O SER A 13 0.702 1.592 -0.361 1.00 0.00 O ATOM 185 CB SER A 13 -0.761 -0.905 1.491 1.00 0.00 C ATOM 186 OG SER A 13 -1.994 -0.424 2.012 1.00 0.00 O ATOM 0 H SER A 13 0.145 -2.326 -0.457 1.00 0.00 H new ATOM 0 HA SER A 13 -1.390 0.277 -0.228 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.751 -1.995 1.497 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.066 -0.575 2.119 1.00 0.00 H new ATOM 0 HG SER A 13 -2.115 -0.757 2.926 1.00 0.00 H new ATOM 192 N ASP A 14 1.830 -0.207 0.193 1.00 0.00 N ATOM 193 CA ASP A 14 3.130 0.518 0.094 1.00 0.00 C ATOM 194 C ASP A 14 4.249 -0.454 -0.295 1.00 0.00 C ATOM 195 O ASP A 14 5.311 -0.460 0.294 1.00 0.00 O ATOM 196 CB ASP A 14 3.373 1.091 1.490 1.00 0.00 C ATOM 197 CG ASP A 14 3.677 2.586 1.383 1.00 0.00 C ATOM 198 OD1 ASP A 14 4.697 2.924 0.806 1.00 0.00 O ATOM 199 OD2 ASP A 14 2.883 3.368 1.880 1.00 0.00 O ATOM 0 H ASP A 14 1.900 -1.190 0.456 1.00 0.00 H new ATOM 0 HA ASP A 14 3.111 1.299 -0.666 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.496 0.932 2.118 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.205 0.573 1.967 1.00 0.00 H new ATOM 204 N LEU A 15 4.015 -1.272 -1.285 1.00 0.00 N ATOM 205 CA LEU A 15 5.063 -2.242 -1.715 1.00 0.00 C ATOM 206 C LEU A 15 5.799 -1.704 -2.945 1.00 0.00 C ATOM 207 O LEU A 15 5.368 -0.746 -3.555 1.00 0.00 O ATOM 208 CB LEU A 15 4.296 -3.517 -2.072 1.00 0.00 C ATOM 209 CG LEU A 15 3.946 -4.280 -0.793 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.231 -4.752 -0.111 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.175 -3.358 0.154 1.00 0.00 C ATOM 0 H LEU A 15 3.144 -1.311 -1.815 1.00 0.00 H new ATOM 0 HA LEU A 15 5.811 -2.416 -0.941 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.387 -3.266 -2.618 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.899 -4.144 -2.728 1.00 0.00 H new ATOM 0 HG LEU A 15 3.330 -5.144 -1.042 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.981 -5.295 0.800 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.781 -5.408 -0.786 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.848 -3.889 0.139 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.925 -3.900 1.066 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.792 -2.494 0.403 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.259 -3.022 -0.331 1.00 0.00 H new ATOM 223 N PRO A 16 6.886 -2.348 -3.275 1.00 0.00 N ATOM 224 CA PRO A 16 7.684 -1.933 -4.455 1.00 0.00 C ATOM 225 C PRO A 16 6.904 -2.213 -5.741 1.00 0.00 C ATOM 226 O PRO A 16 5.697 -2.357 -5.727 1.00 0.00 O ATOM 227 CB PRO A 16 8.937 -2.802 -4.363 1.00 0.00 C ATOM 228 CG PRO A 16 8.514 -3.993 -3.567 1.00 0.00 C ATOM 229 CD PRO A 16 7.471 -3.510 -2.596 1.00 0.00 C ATOM 0 HA PRO A 16 7.919 -0.869 -4.470 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.291 -3.092 -5.352 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.754 -2.269 -3.875 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.110 -4.770 -4.216 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.363 -4.428 -3.040 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.723 -4.277 -2.396 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.911 -3.236 -1.637 1.00 0.00 H new ATOM 237 N ALA A 17 7.578 -2.284 -6.853 1.00 0.00 N ATOM 238 CA ALA A 17 6.865 -2.547 -8.135 1.00 0.00 C ATOM 239 C ALA A 17 6.818 -4.048 -8.428 1.00 0.00 C ATOM 240 O ALA A 17 7.829 -4.720 -8.447 1.00 0.00 O ATOM 241 CB ALA A 17 7.680 -1.815 -9.201 1.00 0.00 C ATOM 0 H ALA A 17 8.589 -2.172 -6.931 1.00 0.00 H new ATOM 0 HA ALA A 17 5.831 -2.204 -8.105 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.217 -1.961 -10.177 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.709 -0.750 -8.969 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.695 -2.211 -9.218 1.00 0.00 H new ATOM 247 N GLY A 18 5.646 -4.572 -8.664 1.00 0.00 N ATOM 248 CA GLY A 18 5.524 -6.025 -8.963 1.00 0.00 C ATOM 249 C GLY A 18 5.160 -6.789 -7.691 1.00 0.00 C ATOM 250 O GLY A 18 4.662 -7.892 -7.745 1.00 0.00 O ATOM 0 H GLY A 18 4.767 -4.055 -8.662 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.761 -6.186 -9.725 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.463 -6.402 -9.368 1.00 0.00 H new ATOM 254 N TRP A 19 5.401 -6.218 -6.543 1.00 0.00 N ATOM 255 CA TRP A 19 5.059 -6.937 -5.281 1.00 0.00 C ATOM 256 C TRP A 19 3.627 -6.598 -4.858 1.00 0.00 C ATOM 257 O TRP A 19 3.246 -5.446 -4.788 1.00 0.00 O ATOM 258 CB TRP A 19 6.070 -6.441 -4.249 1.00 0.00 C ATOM 259 CG TRP A 19 7.290 -7.306 -4.300 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.454 -6.975 -4.906 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.485 -8.639 -3.742 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.350 -8.017 -4.752 1.00 0.00 N ATOM 263 CE2 TRP A 19 8.801 -9.065 -4.042 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.657 -9.510 -3.011 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.277 -10.310 -3.631 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.134 -10.765 -2.597 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.442 -11.164 -2.906 1.00 0.00 C ATOM 0 H TRP A 19 5.816 -5.294 -6.423 1.00 0.00 H new ATOM 0 HA TRP A 19 5.106 -8.020 -5.393 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.336 -5.404 -4.453 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.632 -6.468 -3.251 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.651 -6.049 -5.425 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.302 -8.012 -5.119 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.648 -9.212 -2.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.285 -10.612 -3.872 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.489 -11.426 -2.037 1.00 0.00 H new ATOM 0 HH2 TRP A 19 8.803 -12.130 -2.584 1.00 0.00 H new ATOM 278 N MET A 20 2.828 -7.594 -4.588 1.00 0.00 N ATOM 279 CA MET A 20 1.416 -7.329 -4.185 1.00 0.00 C ATOM 280 C MET A 20 1.223 -7.586 -2.688 1.00 0.00 C ATOM 281 O MET A 20 2.052 -8.186 -2.036 1.00 0.00 O ATOM 282 CB MET A 20 0.581 -8.317 -5.001 1.00 0.00 C ATOM 283 CG MET A 20 0.990 -8.249 -6.472 1.00 0.00 C ATOM 284 SD MET A 20 0.289 -6.760 -7.225 1.00 0.00 S ATOM 285 CE MET A 20 1.854 -5.933 -7.599 1.00 0.00 C ATOM 0 H MET A 20 3.091 -8.579 -4.629 1.00 0.00 H new ATOM 0 HA MET A 20 1.129 -6.293 -4.367 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.724 -9.329 -4.621 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.479 -8.084 -4.898 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.077 -8.236 -6.558 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.639 -9.136 -6.999 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.965 -5.057 -6.959 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.681 -6.620 -7.420 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.861 -5.622 -8.644 1.00 0.00 H new ATOM 295 N ARG A 21 0.123 -7.140 -2.149 1.00 0.00 N ATOM 296 CA ARG A 21 -0.148 -7.359 -0.700 1.00 0.00 C ATOM 297 C ARG A 21 -1.441 -8.161 -0.538 1.00 0.00 C ATOM 298 O ARG A 21 -2.520 -7.676 -0.818 1.00 0.00 O ATOM 299 CB ARG A 21 -0.305 -5.958 -0.108 1.00 0.00 C ATOM 300 CG ARG A 21 -0.514 -6.061 1.405 1.00 0.00 C ATOM 301 CD ARG A 21 -0.735 -4.662 1.985 1.00 0.00 C ATOM 302 NE ARG A 21 -0.421 -4.793 3.435 1.00 0.00 N ATOM 303 CZ ARG A 21 0.646 -4.224 3.924 1.00 0.00 C ATOM 304 NH1 ARG A 21 1.023 -3.054 3.484 1.00 0.00 N ATOM 305 NH2 ARG A 21 1.336 -4.824 4.855 1.00 0.00 N ATOM 0 H ARG A 21 -0.604 -6.631 -2.652 1.00 0.00 H new ATOM 0 HA ARG A 21 0.645 -7.918 -0.203 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.580 -5.360 -0.323 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.152 -5.450 -0.569 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.373 -6.696 1.622 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.354 -6.527 1.872 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.087 -3.929 1.505 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.761 -4.329 1.832 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.040 -5.327 4.045 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.483 -2.584 2.757 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.857 -2.610 3.867 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.041 -5.737 5.200 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.170 -4.380 5.238 1.00 0.00 H new ATOM 319 N VAL A 22 -1.346 -9.385 -0.099 1.00 0.00 N ATOM 320 CA VAL A 22 -2.578 -10.209 0.064 1.00 0.00 C ATOM 321 C VAL A 22 -2.853 -10.485 1.543 1.00 0.00 C ATOM 322 O VAL A 22 -2.006 -10.294 2.393 1.00 0.00 O ATOM 323 CB VAL A 22 -2.281 -11.514 -0.669 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.545 -12.374 -0.717 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.814 -11.206 -2.096 1.00 0.00 C ATOM 0 H VAL A 22 -0.474 -9.849 0.153 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.459 -9.703 -0.331 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.496 -12.055 -0.141 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.331 -13.306 -1.241 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.873 -12.596 0.299 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.332 -11.834 -1.243 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.602 -12.139 -2.619 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.597 -10.663 -2.626 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.911 -10.597 -2.060 1.00 0.00 H new ATOM 335 N GLN A 23 -4.033 -10.942 1.847 1.00 0.00 N ATOM 336 CA GLN A 23 -4.380 -11.246 3.264 1.00 0.00 C ATOM 337 C GLN A 23 -4.761 -12.722 3.398 1.00 0.00 C ATOM 338 O GLN A 23 -5.782 -13.156 2.902 1.00 0.00 O ATOM 339 CB GLN A 23 -5.576 -10.349 3.584 1.00 0.00 C ATOM 340 CG GLN A 23 -5.278 -9.536 4.847 1.00 0.00 C ATOM 341 CD GLN A 23 -5.941 -8.162 4.737 1.00 0.00 C ATOM 342 OE1 GLN A 23 -7.151 -8.058 4.702 1.00 0.00 O ATOM 343 NE2 GLN A 23 -5.194 -7.094 4.680 1.00 0.00 N ATOM 0 H GLN A 23 -4.777 -11.120 1.173 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.548 -11.065 3.945 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.778 -9.681 2.747 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.470 -10.955 3.731 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.649 -10.062 5.727 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.201 -9.423 4.974 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.178 -7.180 4.709 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.626 -6.173 4.606 1.00 0.00 H new ATOM 352 N ASP A 24 -3.947 -13.499 4.057 1.00 0.00 N ATOM 353 CA ASP A 24 -4.266 -14.946 4.211 1.00 0.00 C ATOM 354 C ASP A 24 -4.542 -15.284 5.678 1.00 0.00 C ATOM 355 O ASP A 24 -4.476 -14.435 6.545 1.00 0.00 O ATOM 356 CB ASP A 24 -3.023 -15.676 3.714 1.00 0.00 C ATOM 357 CG ASP A 24 -3.395 -16.578 2.537 1.00 0.00 C ATOM 358 OD1 ASP A 24 -3.562 -16.058 1.446 1.00 0.00 O ATOM 359 OD2 ASP A 24 -3.508 -17.776 2.747 1.00 0.00 O ATOM 0 H ASP A 24 -3.077 -13.196 4.495 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.159 -15.232 3.655 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.264 -14.956 3.408 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.592 -16.271 4.519 1.00 0.00 H new ATOM 364 N THR A 25 -4.852 -16.519 5.960 1.00 0.00 N ATOM 365 CA THR A 25 -5.135 -16.919 7.368 1.00 0.00 C ATOM 366 C THR A 25 -3.914 -16.653 8.253 1.00 0.00 C ATOM 367 O THR A 25 -4.027 -16.118 9.338 1.00 0.00 O ATOM 368 CB THR A 25 -5.430 -18.418 7.299 1.00 0.00 C ATOM 369 OG1 THR A 25 -4.224 -19.125 7.045 1.00 0.00 O ATOM 370 CG2 THR A 25 -6.431 -18.692 6.176 1.00 0.00 C ATOM 0 H THR A 25 -4.922 -17.271 5.274 1.00 0.00 H new ATOM 0 HA THR A 25 -5.964 -16.357 7.798 1.00 0.00 H new ATOM 0 HB THR A 25 -5.853 -18.749 8.247 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.411 -20.086 7.002 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.640 -19.761 6.128 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.356 -18.150 6.373 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.011 -18.361 5.226 1.00 0.00 H new ATOM 378 N SER A 26 -2.749 -17.026 7.799 1.00 0.00 N ATOM 379 CA SER A 26 -1.523 -16.796 8.616 1.00 0.00 C ATOM 380 C SER A 26 -1.282 -15.297 8.802 1.00 0.00 C ATOM 381 O SER A 26 -0.700 -14.868 9.779 1.00 0.00 O ATOM 382 CB SER A 26 -0.387 -17.426 7.810 1.00 0.00 C ATOM 383 OG SER A 26 0.001 -18.648 8.423 1.00 0.00 O ATOM 0 H SER A 26 -2.593 -17.480 6.899 1.00 0.00 H new ATOM 0 HA SER A 26 -1.605 -17.229 9.613 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.710 -17.606 6.785 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.462 -16.744 7.762 1.00 0.00 H new ATOM 0 HG SER A 26 0.728 -19.056 7.908 1.00 0.00 H new ATOM 389 N GLY A 27 -1.724 -14.495 7.872 1.00 0.00 N ATOM 390 CA GLY A 27 -1.519 -13.024 7.998 1.00 0.00 C ATOM 391 C GLY A 27 -1.368 -12.407 6.607 1.00 0.00 C ATOM 392 O GLY A 27 -1.375 -13.097 5.606 1.00 0.00 O ATOM 0 H GLY A 27 -2.218 -14.794 7.031 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.364 -12.572 8.518 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.631 -12.820 8.596 1.00 0.00 H new ATOM 396 N THR A 28 -1.229 -11.111 6.535 1.00 0.00 N ATOM 397 CA THR A 28 -1.076 -10.447 5.208 1.00 0.00 C ATOM 398 C THR A 28 0.359 -10.606 4.703 1.00 0.00 C ATOM 399 O THR A 28 1.300 -10.149 5.321 1.00 0.00 O ATOM 400 CB THR A 28 -1.393 -8.973 5.466 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.557 -8.875 6.275 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.632 -8.258 4.136 1.00 0.00 C ATOM 0 H THR A 28 -1.215 -10.482 7.338 1.00 0.00 H new ATOM 0 HA THR A 28 -1.730 -10.878 4.450 1.00 0.00 H new ATOM 0 HB THR A 28 -0.553 -8.506 5.979 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.760 -7.931 6.443 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.858 -7.208 4.323 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.738 -8.332 3.517 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.471 -8.723 3.619 1.00 0.00 H new ATOM 410 N TYR A 29 0.537 -11.253 3.583 1.00 0.00 N ATOM 411 CA TYR A 29 1.914 -11.441 3.046 1.00 0.00 C ATOM 412 C TYR A 29 2.078 -10.680 1.727 1.00 0.00 C ATOM 413 O TYR A 29 1.389 -9.715 1.466 1.00 0.00 O ATOM 414 CB TYR A 29 2.053 -12.947 2.825 1.00 0.00 C ATOM 415 CG TYR A 29 1.089 -13.397 1.752 1.00 0.00 C ATOM 416 CD1 TYR A 29 -0.226 -13.738 2.089 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.514 -13.476 0.421 1.00 0.00 C ATOM 418 CE1 TYR A 29 -1.116 -14.157 1.093 1.00 0.00 C ATOM 419 CE2 TYR A 29 0.625 -13.897 -0.574 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.691 -14.237 -0.238 1.00 0.00 C ATOM 421 OH TYR A 29 -1.568 -14.652 -1.219 1.00 0.00 O ATOM 0 H TYR A 29 -0.210 -11.658 3.018 1.00 0.00 H new ATOM 0 HA TYR A 29 2.677 -11.060 3.724 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.075 -13.188 2.533 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.852 -13.480 3.754 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.554 -13.678 3.116 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.529 -13.212 0.162 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.131 -14.419 1.352 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.954 -13.960 -1.601 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.113 -14.650 -2.087 1.00 0.00 H new ATOM 431 N TYR A 30 2.991 -11.104 0.894 1.00 0.00 N ATOM 432 CA TYR A 30 3.198 -10.397 -0.403 1.00 0.00 C ATOM 433 C TYR A 30 3.334 -11.407 -1.546 1.00 0.00 C ATOM 434 O TYR A 30 3.800 -12.514 -1.359 1.00 0.00 O ATOM 435 CB TYR A 30 4.500 -9.615 -0.223 1.00 0.00 C ATOM 436 CG TYR A 30 4.336 -8.618 0.898 1.00 0.00 C ATOM 437 CD1 TYR A 30 3.281 -7.698 0.867 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.240 -8.612 1.968 1.00 0.00 C ATOM 439 CE1 TYR A 30 3.130 -6.773 1.906 1.00 0.00 C ATOM 440 CE2 TYR A 30 5.088 -7.686 3.006 1.00 0.00 C ATOM 441 CZ TYR A 30 4.032 -6.767 2.976 1.00 0.00 C ATOM 442 OH TYR A 30 3.882 -5.854 4.000 1.00 0.00 O ATOM 0 H TYR A 30 3.600 -11.906 1.055 1.00 0.00 H new ATOM 0 HA TYR A 30 2.360 -9.747 -0.655 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.319 -10.298 0.000 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.758 -9.099 -1.148 1.00 0.00 H new ATOM 0 HD1 TYR A 30 2.584 -7.702 0.042 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.054 -9.322 1.992 1.00 0.00 H new ATOM 0 HE1 TYR A 30 2.317 -6.063 1.882 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.785 -7.680 3.831 1.00 0.00 H new ATOM 0 HH TYR A 30 4.591 -5.987 4.663 1.00 0.00 H new ATOM 452 N TRP A 31 2.929 -11.033 -2.730 1.00 0.00 N ATOM 453 CA TRP A 31 3.036 -11.970 -3.886 1.00 0.00 C ATOM 454 C TRP A 31 3.952 -11.379 -4.962 1.00 0.00 C ATOM 455 O TRP A 31 3.659 -10.356 -5.549 1.00 0.00 O ATOM 456 CB TRP A 31 1.607 -12.108 -4.413 1.00 0.00 C ATOM 457 CG TRP A 31 1.626 -12.781 -5.747 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.643 -13.535 -6.225 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.600 -12.775 -6.782 1.00 0.00 C ATOM 460 NE1 TRP A 31 2.306 -13.991 -7.487 1.00 0.00 N ATOM 461 CE2 TRP A 31 1.056 -13.549 -7.874 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.670 -12.177 -6.878 1.00 0.00 C ATOM 463 CZ2 TRP A 31 0.280 -13.725 -9.020 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.454 -12.351 -8.029 1.00 0.00 C ATOM 465 CH2 TRP A 31 -0.980 -13.124 -9.099 1.00 0.00 C ATOM 0 H TRP A 31 2.529 -10.120 -2.947 1.00 0.00 H new ATOM 0 HA TRP A 31 3.461 -12.933 -3.602 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.005 -12.686 -3.712 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.143 -11.125 -4.497 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.566 -13.746 -5.706 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.907 -14.582 -8.062 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.044 -11.580 -6.060 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.650 -14.322 -9.841 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.427 -11.887 -8.091 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.587 -13.255 -9.982 1.00 0.00 H new ATOM 476 N HIS A 32 5.061 -12.016 -5.223 1.00 0.00 N ATOM 477 CA HIS A 32 5.999 -11.493 -6.257 1.00 0.00 C ATOM 478 C HIS A 32 5.467 -11.807 -7.660 1.00 0.00 C ATOM 479 O HIS A 32 5.407 -12.945 -8.078 1.00 0.00 O ATOM 480 CB HIS A 32 7.320 -12.216 -5.997 1.00 0.00 C ATOM 481 CG HIS A 32 8.469 -11.296 -6.311 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.790 -11.664 -6.106 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.511 -10.017 -6.813 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.563 -10.628 -6.480 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.835 -9.599 -6.918 1.00 0.00 N ATOM 0 H HIS A 32 5.358 -12.877 -4.764 1.00 0.00 H new ATOM 0 HA HIS A 32 6.117 -10.411 -6.203 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.372 -12.537 -4.957 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.382 -13.114 -6.611 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.649 -9.426 -7.085 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.642 -10.629 -6.432 1.00 0.00 H new ATOM 0 HE2 HIS A 32 10.175 -8.699 -7.257 1.00 0.00 H new ATOM 493 N ILE A 33 5.068 -10.795 -8.379 1.00 0.00 N ATOM 494 CA ILE A 33 4.525 -10.996 -9.752 1.00 0.00 C ATOM 495 C ILE A 33 5.609 -11.444 -10.750 1.00 0.00 C ATOM 496 O ILE A 33 5.351 -12.277 -11.597 1.00 0.00 O ATOM 497 CB ILE A 33 3.978 -9.630 -10.146 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.792 -9.291 -9.244 1.00 0.00 C ATOM 499 CG2 ILE A 33 3.517 -9.666 -11.605 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.736 -10.391 -9.352 1.00 0.00 C ATOM 0 H ILE A 33 5.096 -9.824 -8.069 1.00 0.00 H new ATOM 0 HA ILE A 33 3.771 -11.783 -9.768 1.00 0.00 H new ATOM 0 HB ILE A 33 4.755 -8.874 -10.033 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.124 -9.192 -8.211 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.364 -8.332 -9.534 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.126 -8.689 -11.887 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.361 -9.918 -12.247 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.736 -10.417 -11.721 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.891 -10.148 -8.708 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.395 -10.468 -10.385 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.168 -11.342 -9.040 1.00 0.00 H new ATOM 512 N PRO A 34 6.779 -10.859 -10.648 1.00 0.00 N ATOM 513 CA PRO A 34 7.879 -11.194 -11.592 1.00 0.00 C ATOM 514 C PRO A 34 8.485 -12.574 -11.303 1.00 0.00 C ATOM 515 O PRO A 34 8.633 -13.387 -12.193 1.00 0.00 O ATOM 516 CB PRO A 34 8.902 -10.086 -11.360 1.00 0.00 C ATOM 517 CG PRO A 34 8.644 -9.593 -9.973 1.00 0.00 C ATOM 518 CD PRO A 34 7.191 -9.848 -9.663 1.00 0.00 C ATOM 0 HA PRO A 34 7.534 -11.249 -12.624 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.920 -10.463 -11.460 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.786 -9.285 -12.090 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.285 -10.109 -9.258 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.871 -8.530 -9.896 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.060 -10.210 -8.643 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.599 -8.938 -9.757 1.00 0.00 H new ATOM 526 N THR A 35 8.846 -12.847 -10.080 1.00 0.00 N ATOM 527 CA THR A 35 9.450 -14.178 -9.772 1.00 0.00 C ATOM 528 C THR A 35 8.355 -15.205 -9.486 1.00 0.00 C ATOM 529 O THR A 35 8.552 -16.396 -9.630 1.00 0.00 O ATOM 530 CB THR A 35 10.304 -13.949 -8.524 1.00 0.00 C ATOM 531 OG1 THR A 35 9.456 -13.674 -7.418 1.00 0.00 O ATOM 532 CG2 THR A 35 11.246 -12.766 -8.755 1.00 0.00 C ATOM 0 H THR A 35 8.751 -12.214 -9.286 1.00 0.00 H new ATOM 0 HA THR A 35 10.038 -14.563 -10.605 1.00 0.00 H new ATOM 0 HB THR A 35 10.894 -14.842 -8.318 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.802 -12.901 -6.925 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.853 -12.605 -7.864 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.896 -12.979 -9.604 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.661 -11.870 -8.962 1.00 0.00 H new ATOM 540 N GLY A 36 7.202 -14.754 -9.082 1.00 0.00 N ATOM 541 CA GLY A 36 6.092 -15.702 -8.786 1.00 0.00 C ATOM 542 C GLY A 36 6.246 -16.247 -7.364 1.00 0.00 C ATOM 543 O GLY A 36 5.346 -16.859 -6.823 1.00 0.00 O ATOM 0 H GLY A 36 6.979 -13.768 -8.943 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.132 -15.197 -8.890 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.100 -16.523 -9.503 1.00 0.00 H new ATOM 547 N THR A 37 7.379 -16.031 -6.752 1.00 0.00 N ATOM 548 CA THR A 37 7.585 -16.538 -5.365 1.00 0.00 C ATOM 549 C THR A 37 6.756 -15.725 -4.373 1.00 0.00 C ATOM 550 O THR A 37 6.252 -14.668 -4.689 1.00 0.00 O ATOM 551 CB THR A 37 9.073 -16.343 -5.085 1.00 0.00 C ATOM 552 OG1 THR A 37 9.837 -17.002 -6.085 1.00 0.00 O ATOM 553 CG2 THR A 37 9.412 -16.921 -3.712 1.00 0.00 C ATOM 0 H THR A 37 8.170 -15.526 -7.152 1.00 0.00 H new ATOM 0 HA THR A 37 7.279 -17.579 -5.264 1.00 0.00 H new ATOM 0 HB THR A 37 9.309 -15.279 -5.097 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.792 -16.874 -5.904 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.474 -16.782 -3.511 1.00 0.00 H new ATOM 0 HG22 THR A 37 8.828 -16.409 -2.947 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.176 -17.985 -3.697 1.00 0.00 H new ATOM 561 N THR A 38 6.623 -16.208 -3.171 1.00 0.00 N ATOM 562 CA THR A 38 5.837 -15.463 -2.147 1.00 0.00 C ATOM 563 C THR A 38 6.719 -15.150 -0.933 1.00 0.00 C ATOM 564 O THR A 38 7.719 -15.800 -0.699 1.00 0.00 O ATOM 565 CB THR A 38 4.692 -16.400 -1.759 1.00 0.00 C ATOM 566 OG1 THR A 38 5.071 -17.744 -2.026 1.00 0.00 O ATOM 567 CG2 THR A 38 3.447 -16.046 -2.575 1.00 0.00 C ATOM 0 H THR A 38 7.025 -17.089 -2.851 1.00 0.00 H new ATOM 0 HA THR A 38 5.465 -14.510 -2.523 1.00 0.00 H new ATOM 0 HB THR A 38 4.472 -16.290 -0.697 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.861 -17.973 -1.493 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.630 -16.713 -2.300 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.159 -15.015 -2.370 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.664 -16.158 -3.637 1.00 0.00 H new ATOM 575 N GLN A 39 6.356 -14.167 -0.158 1.00 0.00 N ATOM 576 CA GLN A 39 7.174 -13.819 1.040 1.00 0.00 C ATOM 577 C GLN A 39 6.281 -13.231 2.135 1.00 0.00 C ATOM 578 O GLN A 39 5.074 -13.211 2.015 1.00 0.00 O ATOM 579 CB GLN A 39 8.179 -12.779 0.546 1.00 0.00 C ATOM 580 CG GLN A 39 9.147 -13.436 -0.439 1.00 0.00 C ATOM 581 CD GLN A 39 10.380 -12.547 -0.614 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.261 -11.353 -0.802 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.569 -13.083 -0.558 1.00 0.00 N ATOM 0 H GLN A 39 5.528 -13.588 -0.301 1.00 0.00 H new ATOM 0 HA GLN A 39 7.670 -14.689 1.470 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.657 -11.953 0.063 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.729 -12.360 1.389 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.443 -14.419 -0.073 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.656 -13.589 -1.400 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.669 -14.086 -0.400 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.398 -12.499 -0.672 1.00 0.00 H new ATOM 592 N TRP A 40 6.862 -12.754 3.201 1.00 0.00 N ATOM 593 CA TRP A 40 6.037 -12.173 4.301 1.00 0.00 C ATOM 594 C TRP A 40 6.663 -10.871 4.811 1.00 0.00 C ATOM 595 O TRP A 40 6.168 -10.253 5.731 1.00 0.00 O ATOM 596 CB TRP A 40 6.042 -13.235 5.400 1.00 0.00 C ATOM 597 CG TRP A 40 5.249 -14.418 4.949 1.00 0.00 C ATOM 598 CD1 TRP A 40 5.710 -15.400 4.140 1.00 0.00 C ATOM 599 CD2 TRP A 40 3.868 -14.760 5.261 1.00 0.00 C ATOM 600 NE1 TRP A 40 4.700 -16.323 3.936 1.00 0.00 N ATOM 601 CE2 TRP A 40 3.545 -15.972 4.606 1.00 0.00 C ATOM 602 CE3 TRP A 40 2.873 -14.142 6.041 1.00 0.00 C ATOM 603 CZ2 TRP A 40 2.280 -16.551 4.721 1.00 0.00 C ATOM 604 CZ3 TRP A 40 1.599 -14.721 6.159 1.00 0.00 C ATOM 605 CH2 TRP A 40 1.304 -15.924 5.500 1.00 0.00 C ATOM 0 H TRP A 40 7.870 -12.741 3.359 1.00 0.00 H new ATOM 0 HA TRP A 40 5.027 -11.928 3.971 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.065 -13.534 5.627 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.618 -12.827 6.317 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.704 -15.454 3.722 1.00 0.00 H new ATOM 0 HE1 TRP A 40 4.797 -17.160 3.361 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.091 -13.216 6.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.057 -17.477 4.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.843 -14.238 6.760 1.00 0.00 H new ATOM 0 HH2 TRP A 40 0.323 -16.365 5.595 1.00 0.00 H new ATOM 616 N GLU A 41 7.745 -10.448 4.216 1.00 0.00 N ATOM 617 CA GLU A 41 8.397 -9.185 4.668 1.00 0.00 C ATOM 618 C GLU A 41 8.315 -8.128 3.563 1.00 0.00 C ATOM 619 O GLU A 41 8.057 -8.444 2.419 1.00 0.00 O ATOM 620 CB GLU A 41 9.853 -9.565 4.941 1.00 0.00 C ATOM 621 CG GLU A 41 9.900 -10.838 5.787 1.00 0.00 C ATOM 622 CD GLU A 41 11.293 -10.994 6.400 1.00 0.00 C ATOM 623 OE1 GLU A 41 11.552 -10.353 7.405 1.00 0.00 O ATOM 624 OE2 GLU A 41 12.078 -11.750 5.851 1.00 0.00 O ATOM 0 H GLU A 41 8.205 -10.921 3.438 1.00 0.00 H new ATOM 0 HA GLU A 41 7.916 -8.763 5.550 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.381 -9.721 4.000 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.361 -8.752 5.460 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.148 -10.792 6.575 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.663 -11.705 5.171 1.00 0.00 H new ATOM 631 N PRO A 42 8.540 -6.902 3.949 1.00 0.00 N ATOM 632 CA PRO A 42 8.493 -5.777 2.982 1.00 0.00 C ATOM 633 C PRO A 42 9.723 -5.803 2.070 1.00 0.00 C ATOM 634 O PRO A 42 10.828 -5.567 2.513 1.00 0.00 O ATOM 635 CB PRO A 42 8.503 -4.538 3.874 1.00 0.00 C ATOM 636 CG PRO A 42 9.153 -4.983 5.146 1.00 0.00 C ATOM 637 CD PRO A 42 8.856 -6.451 5.308 1.00 0.00 C ATOM 0 HA PRO A 42 7.626 -5.815 2.322 1.00 0.00 H new ATOM 0 HB2 PRO A 42 9.059 -3.723 3.411 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.492 -4.173 4.054 1.00 0.00 H new ATOM 0 HG2 PRO A 42 10.229 -4.810 5.110 1.00 0.00 H new ATOM 0 HG3 PRO A 42 8.767 -4.417 5.994 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.711 -6.988 5.718 1.00 0.00 H new ATOM 0 HD3 PRO A 42 8.020 -6.616 5.988 1.00 0.00 H new ATOM 645 N PRO A 43 9.484 -6.092 0.820 1.00 0.00 N ATOM 646 CA PRO A 43 10.586 -6.151 -0.174 1.00 0.00 C ATOM 647 C PRO A 43 11.087 -4.742 -0.503 1.00 0.00 C ATOM 648 O PRO A 43 10.862 -3.804 0.236 1.00 0.00 O ATOM 649 CB PRO A 43 9.932 -6.794 -1.393 1.00 0.00 C ATOM 650 CG PRO A 43 8.474 -6.492 -1.257 1.00 0.00 C ATOM 651 CD PRO A 43 8.180 -6.388 0.217 1.00 0.00 C ATOM 0 HA PRO A 43 11.455 -6.706 0.181 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.335 -6.384 -2.319 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.112 -7.869 -1.416 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.224 -5.561 -1.766 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.873 -7.278 -1.715 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.456 -5.600 0.425 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.762 -7.316 0.607 1.00 0.00 H new ATOM 659 N GLY A 44 11.764 -4.587 -1.609 1.00 0.00 N ATOM 660 CA GLY A 44 12.280 -3.241 -1.985 1.00 0.00 C ATOM 661 C GLY A 44 13.694 -3.376 -2.555 1.00 0.00 C ATOM 662 O GLY A 44 14.653 -2.906 -1.976 1.00 0.00 O ATOM 0 H GLY A 44 11.982 -5.335 -2.268 1.00 0.00 H new ATOM 0 HA2 GLY A 44 11.622 -2.781 -2.722 1.00 0.00 H new ATOM 0 HA3 GLY A 44 12.289 -2.587 -1.113 1.00 0.00 H new ATOM 666 N ARG A 45 13.830 -4.014 -3.685 1.00 0.00 N ATOM 667 CA ARG A 45 15.183 -4.179 -4.289 1.00 0.00 C ATOM 668 C ARG A 45 15.420 -3.109 -5.359 1.00 0.00 C ATOM 669 O ARG A 45 16.540 -2.847 -5.751 1.00 0.00 O ATOM 670 CB ARG A 45 15.169 -5.572 -4.919 1.00 0.00 C ATOM 671 CG ARG A 45 16.605 -6.058 -5.119 1.00 0.00 C ATOM 672 CD ARG A 45 16.636 -7.587 -5.094 1.00 0.00 C ATOM 673 NE ARG A 45 17.871 -7.935 -4.337 1.00 0.00 N ATOM 674 CZ ARG A 45 18.321 -9.160 -4.348 1.00 0.00 C ATOM 675 NH1 ARG A 45 17.827 -10.043 -3.523 1.00 0.00 N ATOM 676 NH2 ARG A 45 19.263 -9.502 -5.183 1.00 0.00 N ATOM 0 H ARG A 45 13.064 -4.428 -4.216 1.00 0.00 H new ATOM 0 HA ARG A 45 15.979 -4.073 -3.552 1.00 0.00 H new ATOM 0 HB2 ARG A 45 14.625 -6.266 -4.279 1.00 0.00 H new ATOM 0 HB3 ARG A 45 14.647 -5.545 -5.875 1.00 0.00 H new ATOM 0 HG2 ARG A 45 16.995 -5.692 -6.069 1.00 0.00 H new ATOM 0 HG3 ARG A 45 17.248 -5.658 -4.335 1.00 0.00 H new ATOM 0 HD2 ARG A 45 15.748 -7.992 -4.608 1.00 0.00 H new ATOM 0 HD3 ARG A 45 16.663 -7.998 -6.103 1.00 0.00 H new ATOM 0 HE ARG A 45 18.365 -7.215 -3.810 1.00 0.00 H new ATOM 0 HH11 ARG A 45 17.090 -9.775 -2.871 1.00 0.00 H new ATOM 0 HH12 ARG A 45 18.178 -11.001 -3.531 1.00 0.00 H new ATOM 0 HH21 ARG A 45 19.648 -8.812 -5.828 1.00 0.00 H new ATOM 0 HH22 ARG A 45 19.614 -10.460 -5.191 1.00 0.00 H new ATOM 690 N ALA A 46 14.376 -2.489 -5.834 1.00 0.00 N ATOM 691 CA ALA A 46 14.544 -1.436 -6.876 1.00 0.00 C ATOM 692 C ALA A 46 14.934 -0.105 -6.226 1.00 0.00 C ATOM 693 O ALA A 46 14.375 0.293 -5.224 1.00 0.00 O ATOM 694 CB ALA A 46 13.177 -1.323 -7.552 1.00 0.00 C ATOM 0 H ALA A 46 13.413 -2.665 -5.546 1.00 0.00 H new ATOM 0 HA ALA A 46 15.331 -1.683 -7.589 1.00 0.00 H new ATOM 0 HB1 ALA A 46 13.219 -0.565 -8.334 1.00 0.00 H new ATOM 0 HB2 ALA A 46 12.908 -2.283 -7.992 1.00 0.00 H new ATOM 0 HB3 ALA A 46 12.428 -1.040 -6.813 1.00 0.00 H new ATOM 700 N SER A 47 15.889 0.583 -6.788 1.00 0.00 N ATOM 701 CA SER A 47 16.313 1.887 -6.201 1.00 0.00 C ATOM 702 C SER A 47 16.881 1.671 -4.795 1.00 0.00 C ATOM 703 O SER A 47 16.566 0.697 -4.141 1.00 0.00 O ATOM 704 CB SER A 47 15.038 2.727 -6.141 1.00 0.00 C ATOM 705 OG SER A 47 14.463 2.614 -4.846 1.00 0.00 O ATOM 0 H SER A 47 16.394 0.300 -7.628 1.00 0.00 H new ATOM 0 HA SER A 47 17.092 2.372 -6.788 1.00 0.00 H new ATOM 0 HB2 SER A 47 15.265 3.770 -6.361 1.00 0.00 H new ATOM 0 HB3 SER A 47 14.330 2.389 -6.897 1.00 0.00 H new ATOM 0 HG SER A 47 14.032 1.739 -4.755 1.00 0.00 H new ATOM 711 N PRO A 48 17.702 2.596 -4.380 1.00 0.00 N ATOM 712 CA PRO A 48 18.325 2.515 -3.036 1.00 0.00 C ATOM 713 C PRO A 48 17.287 2.798 -1.946 1.00 0.00 C ATOM 714 O PRO A 48 16.642 1.899 -1.442 1.00 0.00 O ATOM 715 CB PRO A 48 19.394 3.604 -3.071 1.00 0.00 C ATOM 716 CG PRO A 48 18.921 4.577 -4.104 1.00 0.00 C ATOM 717 CD PRO A 48 18.123 3.795 -5.114 1.00 0.00 C ATOM 0 HA PRO A 48 18.736 1.531 -2.812 1.00 0.00 H new ATOM 0 HB2 PRO A 48 19.502 4.083 -2.098 1.00 0.00 H new ATOM 0 HB3 PRO A 48 20.369 3.192 -3.333 1.00 0.00 H new ATOM 0 HG2 PRO A 48 18.309 5.356 -3.649 1.00 0.00 H new ATOM 0 HG3 PRO A 48 19.766 5.074 -4.581 1.00 0.00 H new ATOM 0 HD2 PRO A 48 17.266 4.365 -5.474 1.00 0.00 H new ATOM 0 HD3 PRO A 48 18.724 3.539 -5.986 1.00 0.00 H new ATOM 725 N SER A 49 17.121 4.039 -1.579 1.00 0.00 N ATOM 726 CA SER A 49 16.126 4.377 -0.521 1.00 0.00 C ATOM 727 C SER A 49 14.885 5.020 -1.147 1.00 0.00 C ATOM 728 O SER A 49 14.943 5.586 -2.222 1.00 0.00 O ATOM 729 CB SER A 49 16.842 5.371 0.391 1.00 0.00 C ATOM 730 OG SER A 49 15.883 6.228 0.997 1.00 0.00 O ATOM 0 H SER A 49 17.631 4.833 -1.965 1.00 0.00 H new ATOM 0 HA SER A 49 15.786 3.496 0.023 1.00 0.00 H new ATOM 0 HB2 SER A 49 17.406 4.838 1.157 1.00 0.00 H new ATOM 0 HB3 SER A 49 17.559 5.957 -0.183 1.00 0.00 H new ATOM 0 HG SER A 49 16.339 6.866 1.584 1.00 0.00 H new ATOM 736 N GLN A 50 13.763 4.939 -0.485 1.00 0.00 N ATOM 737 CA GLN A 50 12.522 5.547 -1.043 1.00 0.00 C ATOM 738 C GLN A 50 12.030 6.676 -0.133 1.00 0.00 C ATOM 739 O GLN A 50 12.458 7.800 -0.334 1.00 0.00 O ATOM 740 CB GLN A 50 11.505 4.405 -1.080 1.00 0.00 C ATOM 741 CG GLN A 50 10.695 4.483 -2.377 1.00 0.00 C ATOM 742 CD GLN A 50 9.583 5.522 -2.224 1.00 0.00 C ATOM 743 OE1 GLN A 50 9.341 6.016 -1.141 1.00 0.00 O ATOM 744 NE2 GLN A 50 8.891 5.878 -3.272 1.00 0.00 N ATOM 745 OXT GLN A 50 11.233 6.397 0.747 1.00 0.00 O ATOM 0 H GLN A 50 13.652 4.478 0.418 1.00 0.00 H new ATOM 0 HA GLN A 50 12.682 5.983 -2.029 1.00 0.00 H new ATOM 0 HB2 GLN A 50 12.018 3.445 -1.016 1.00 0.00 H new ATOM 0 HB3 GLN A 50 10.840 4.469 -0.219 1.00 0.00 H new ATOM 0 HG2 GLN A 50 11.346 4.752 -3.209 1.00 0.00 H new ATOM 0 HG3 GLN A 50 10.267 3.508 -2.610 1.00 0.00 H new ATOM 0 HE21 GLN A 50 9.094 5.464 -4.182 1.00 0.00 H new ATOM 0 HE22 GLN A 50 8.148 6.571 -3.181 1.00 0.00 H new TER 754 GLN A 50