USER MOD reduce.3.24.130724 H: found=0, std=0, add=463, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 377 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.072 USER MOD Single : A 8 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0355) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.783 USER MOD Single : A 13 HIS : no HD1:sc= -0.0712 X(o=-0.071,f=0) USER MOD Single : A 18 GLN : amide:sc= -6.05! C(o=-6.1!,f=-5.1!) USER MOD Single : A 25 GLN : amide:sc= -2.03! C(o=-2!,f=-5.2!) USER MOD Single : A 28 GLN : amide:sc= -0.017 X(o=-0.017,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.0923 K(o=-0.092,f=-0.84) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 54:sc= -0.0245 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= -2.6 K(o=-2.6,f=-6.2!) USER MOD Single : A 46 CYS SG : rot -29:sc= 0.0839 USER MOD Single : A 47 GLN : amide:sc= -8.55! C(o=-8.5!,f=-9.9!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.309 -12.684 -13.068 1.00 0.00 N ATOM 2 CA GLY A 1 -5.168 -11.612 -13.538 1.00 0.00 C ATOM 3 C GLY A 1 -4.793 -10.281 -12.884 1.00 0.00 C ATOM 4 O GLY A 1 -5.424 -9.860 -11.916 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.584 -13.576 -13.527 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.320 -12.465 -13.303 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.407 -12.780 -12.037 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.086 -11.524 -14.621 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.208 -11.850 -13.315 1.00 0.00 H new ATOM 8 N SER A 2 -3.765 -9.655 -13.439 1.00 0.00 N ATOM 9 CA SER A 2 -3.298 -8.380 -12.922 1.00 0.00 C ATOM 10 C SER A 2 -2.346 -7.725 -13.925 1.00 0.00 C ATOM 11 O SER A 2 -1.800 -8.398 -14.798 1.00 0.00 O ATOM 12 CB SER A 2 -2.604 -8.556 -11.569 1.00 0.00 C ATOM 13 OG SER A 2 -2.755 -7.407 -10.739 1.00 0.00 O ATOM 0 H SER A 2 -3.243 -10.007 -14.241 1.00 0.00 H new ATOM 0 HA SER A 2 -4.163 -7.733 -12.776 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.016 -9.427 -11.060 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.544 -8.752 -11.728 1.00 0.00 H new ATOM 0 HG SER A 2 -2.300 -7.559 -9.884 1.00 0.00 H new ATOM 18 N SER A 3 -2.178 -6.420 -13.768 1.00 0.00 N ATOM 19 CA SER A 3 -1.301 -5.668 -14.648 1.00 0.00 C ATOM 20 C SER A 3 0.044 -5.420 -13.963 1.00 0.00 C ATOM 21 O SER A 3 0.096 -4.828 -12.886 1.00 0.00 O ATOM 22 CB SER A 3 -1.941 -4.340 -15.058 1.00 0.00 C ATOM 23 OG SER A 3 -1.010 -3.476 -15.706 1.00 0.00 O ATOM 0 H SER A 3 -2.635 -5.865 -13.044 1.00 0.00 H new ATOM 0 HA SER A 3 -1.137 -6.256 -15.551 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.781 -4.533 -15.725 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.343 -3.843 -14.175 1.00 0.00 H new ATOM 0 HG SER A 3 -1.457 -2.640 -15.953 1.00 0.00 H new ATOM 28 N GLY A 4 1.099 -5.886 -14.616 1.00 0.00 N ATOM 29 CA GLY A 4 2.441 -5.721 -14.082 1.00 0.00 C ATOM 30 C GLY A 4 3.448 -5.460 -15.203 1.00 0.00 C ATOM 31 O GLY A 4 4.260 -6.326 -15.527 1.00 0.00 O ATOM 0 H GLY A 4 1.052 -6.377 -15.509 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.456 -4.892 -13.375 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.729 -6.616 -13.530 1.00 0.00 H new ATOM 35 N SER A 5 3.363 -4.263 -15.764 1.00 0.00 N ATOM 36 CA SER A 5 4.257 -3.876 -16.843 1.00 0.00 C ATOM 37 C SER A 5 5.528 -3.247 -16.267 1.00 0.00 C ATOM 38 O SER A 5 6.628 -3.757 -16.479 1.00 0.00 O ATOM 39 CB SER A 5 3.573 -2.904 -17.805 1.00 0.00 C ATOM 40 OG SER A 5 3.268 -3.516 -19.055 1.00 0.00 O ATOM 0 H SER A 5 2.689 -3.548 -15.492 1.00 0.00 H new ATOM 0 HA SER A 5 4.523 -4.771 -17.405 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.655 -2.530 -17.351 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.220 -2.043 -17.971 1.00 0.00 H new ATOM 0 HG SER A 5 2.831 -2.863 -19.641 1.00 0.00 H new ATOM 45 N SER A 6 5.336 -2.149 -15.552 1.00 0.00 N ATOM 46 CA SER A 6 6.453 -1.446 -14.946 1.00 0.00 C ATOM 47 C SER A 6 6.894 -2.164 -13.670 1.00 0.00 C ATOM 48 O SER A 6 6.309 -1.961 -12.606 1.00 0.00 O ATOM 49 CB SER A 6 6.086 0.008 -14.637 1.00 0.00 C ATOM 50 OG SER A 6 7.157 0.706 -14.007 1.00 0.00 O ATOM 0 H SER A 6 4.423 -1.729 -15.379 1.00 0.00 H new ATOM 0 HA SER A 6 7.280 -1.441 -15.656 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.815 0.518 -15.561 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.208 0.031 -13.991 1.00 0.00 H new ATOM 0 HG SER A 6 6.884 1.630 -13.828 1.00 0.00 H new ATOM 55 N GLY A 7 7.919 -2.989 -13.817 1.00 0.00 N ATOM 56 CA GLY A 7 8.445 -3.739 -12.690 1.00 0.00 C ATOM 57 C GLY A 7 9.490 -2.922 -11.926 1.00 0.00 C ATOM 58 O GLY A 7 10.684 -3.017 -12.209 1.00 0.00 O ATOM 0 H GLY A 7 8.400 -3.155 -14.701 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.631 -4.013 -12.019 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.892 -4.668 -13.044 1.00 0.00 H new ATOM 62 N LYS A 8 9.004 -2.139 -10.975 1.00 0.00 N ATOM 63 CA LYS A 8 9.881 -1.306 -10.171 1.00 0.00 C ATOM 64 C LYS A 8 9.492 -1.439 -8.697 1.00 0.00 C ATOM 65 O LYS A 8 8.349 -1.766 -8.379 1.00 0.00 O ATOM 66 CB LYS A 8 9.869 0.136 -10.682 1.00 0.00 C ATOM 67 CG LYS A 8 10.926 0.341 -11.770 1.00 0.00 C ATOM 68 CD LYS A 8 10.302 0.251 -13.164 1.00 0.00 C ATOM 69 CE LYS A 8 11.354 0.485 -14.250 1.00 0.00 C ATOM 70 NZ LYS A 8 11.719 1.918 -14.318 1.00 0.00 N ATOM 0 H LYS A 8 8.014 -2.064 -10.743 1.00 0.00 H new ATOM 0 HA LYS A 8 10.914 -1.642 -10.261 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.883 0.377 -11.078 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.056 0.820 -9.855 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.401 1.314 -11.642 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.708 -0.411 -11.668 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.846 -0.729 -13.300 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.506 0.989 -13.259 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.241 -0.113 -14.040 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.969 0.156 -15.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.356 2.076 -15.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.859 2.490 -14.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.199 2.196 -13.438 1.00 0.00 H new ATOM 79 N VAL A 9 10.464 -1.178 -7.835 1.00 0.00 N ATOM 80 CA VAL A 9 10.238 -1.264 -6.403 1.00 0.00 C ATOM 81 C VAL A 9 10.027 -2.728 -6.011 1.00 0.00 C ATOM 82 O VAL A 9 10.862 -3.318 -5.327 1.00 0.00 O ATOM 83 CB VAL A 9 9.067 -0.363 -6.003 1.00 0.00 C ATOM 84 CG1 VAL A 9 8.915 -0.306 -4.481 1.00 0.00 C ATOM 85 CG2 VAL A 9 9.229 1.040 -6.591 1.00 0.00 C ATOM 0 H VAL A 9 11.410 -0.907 -8.102 1.00 0.00 H new ATOM 0 HA VAL A 9 11.110 -0.904 -5.857 1.00 0.00 H new ATOM 0 HB VAL A 9 8.155 -0.795 -6.415 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.076 0.341 -4.223 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.732 -1.309 -4.096 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.829 0.091 -4.039 1.00 0.00 H new ATOM 0 HG21 VAL A 9 8.384 1.660 -6.292 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.153 1.484 -6.222 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.265 0.977 -7.679 1.00 0.00 H new ATOM 95 N LYS A 10 8.906 -3.272 -6.462 1.00 0.00 N ATOM 96 CA LYS A 10 8.575 -4.656 -6.167 1.00 0.00 C ATOM 97 C LYS A 10 8.260 -4.794 -4.676 1.00 0.00 C ATOM 98 O LYS A 10 9.128 -5.164 -3.887 1.00 0.00 O ATOM 99 CB LYS A 10 9.687 -5.588 -6.651 1.00 0.00 C ATOM 100 CG LYS A 10 9.358 -6.168 -8.028 1.00 0.00 C ATOM 101 CD LYS A 10 10.616 -6.707 -8.712 1.00 0.00 C ATOM 102 CE LYS A 10 10.269 -7.831 -9.689 1.00 0.00 C ATOM 103 NZ LYS A 10 11.495 -8.542 -10.117 1.00 0.00 N ATOM 0 H LYS A 10 8.216 -2.780 -7.029 1.00 0.00 H new ATOM 0 HA LYS A 10 7.680 -4.958 -6.711 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.629 -5.042 -6.699 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.824 -6.398 -5.935 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.625 -6.968 -7.924 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.903 -5.398 -8.651 1.00 0.00 H new ATOM 0 HD2 LYS A 10 11.119 -5.900 -9.244 1.00 0.00 H new ATOM 0 HD3 LYS A 10 11.313 -7.076 -7.960 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.581 -8.532 -9.217 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.757 -7.420 -10.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.242 -9.302 -10.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.138 -7.873 -10.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.967 -8.951 -9.286 1.00 0.00 H new ATOM 112 N TRP A 11 7.017 -4.490 -4.335 1.00 0.00 N ATOM 113 CA TRP A 11 6.578 -4.576 -2.953 1.00 0.00 C ATOM 114 C TRP A 11 6.755 -6.023 -2.489 1.00 0.00 C ATOM 115 O TRP A 11 6.265 -6.949 -3.134 1.00 0.00 O ATOM 116 CB TRP A 11 5.141 -4.071 -2.802 1.00 0.00 C ATOM 117 CG TRP A 11 5.038 -2.591 -2.431 1.00 0.00 C ATOM 118 CD1 TRP A 11 5.516 -1.535 -3.105 1.00 0.00 C ATOM 119 CD2 TRP A 11 4.392 -2.040 -1.264 1.00 0.00 C ATOM 120 NE1 TRP A 11 5.228 -0.350 -2.460 1.00 0.00 N ATOM 121 CE2 TRP A 11 4.523 -0.666 -1.304 1.00 0.00 C ATOM 122 CE3 TRP A 11 3.721 -2.680 -0.208 1.00 0.00 C ATOM 123 CZ2 TRP A 11 4.007 0.183 -0.317 1.00 0.00 C ATOM 124 CZ3 TRP A 11 3.211 -1.818 0.770 1.00 0.00 C ATOM 125 CH2 TRP A 11 3.334 -0.434 0.744 1.00 0.00 C ATOM 0 H TRP A 11 6.300 -4.184 -4.992 1.00 0.00 H new ATOM 0 HA TRP A 11 7.182 -3.930 -2.316 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.608 -4.238 -3.738 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.637 -4.663 -2.038 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.059 -1.604 -4.036 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.485 0.586 -2.774 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.608 -3.753 -0.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.122 1.255 -0.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.685 -2.260 1.603 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.912 0.163 1.539 1.00 0.00 H new ATOM 135 N THR A 12 7.457 -6.172 -1.376 1.00 0.00 N ATOM 136 CA THR A 12 7.705 -7.491 -0.819 1.00 0.00 C ATOM 137 C THR A 12 6.504 -7.956 0.007 1.00 0.00 C ATOM 138 O THR A 12 5.648 -7.152 0.371 1.00 0.00 O ATOM 139 CB THR A 12 9.006 -7.428 -0.016 1.00 0.00 C ATOM 140 OG1 THR A 12 8.777 -6.394 0.936 1.00 0.00 O ATOM 141 CG2 THR A 12 10.183 -6.915 -0.848 1.00 0.00 C ATOM 0 H THR A 12 7.862 -5.401 -0.845 1.00 0.00 H new ATOM 0 HA THR A 12 7.827 -8.236 -1.606 1.00 0.00 H new ATOM 0 HB THR A 12 9.241 -8.419 0.373 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.571 -6.287 1.500 1.00 0.00 H new ATOM 0 HG21 THR A 12 11.081 -6.890 -0.231 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.345 -7.579 -1.697 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.963 -5.910 -1.209 1.00 0.00 H new ATOM 149 N HIS A 13 6.479 -9.253 0.278 1.00 0.00 N ATOM 150 CA HIS A 13 5.396 -9.834 1.053 1.00 0.00 C ATOM 151 C HIS A 13 5.243 -9.073 2.372 1.00 0.00 C ATOM 152 O HIS A 13 4.146 -8.637 2.718 1.00 0.00 O ATOM 153 CB HIS A 13 5.619 -11.334 1.257 1.00 0.00 C ATOM 154 CG HIS A 13 4.952 -12.201 0.216 1.00 0.00 C ATOM 155 ND1 HIS A 13 4.546 -13.499 0.470 1.00 0.00 N ATOM 156 CD2 HIS A 13 4.625 -11.942 -1.082 1.00 0.00 C ATOM 157 CE1 HIS A 13 4.001 -13.990 -0.633 1.00 0.00 C ATOM 158 NE2 HIS A 13 4.051 -13.024 -1.594 1.00 0.00 N ATOM 0 H HIS A 13 7.191 -9.917 -0.025 1.00 0.00 H new ATOM 0 HA HIS A 13 4.458 -9.735 0.506 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.690 -11.536 1.251 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.247 -11.616 2.242 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.803 -11.014 -1.605 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.589 -14.982 -0.750 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.705 -13.117 -2.549 1.00 0.00 H new ATOM 165 N GLU A 14 6.359 -8.935 3.072 1.00 0.00 N ATOM 166 CA GLU A 14 6.364 -8.234 4.345 1.00 0.00 C ATOM 167 C GLU A 14 5.847 -6.805 4.165 1.00 0.00 C ATOM 168 O GLU A 14 5.317 -6.210 5.102 1.00 0.00 O ATOM 169 CB GLU A 14 7.761 -8.237 4.967 1.00 0.00 C ATOM 170 CG GLU A 14 8.136 -9.634 5.467 1.00 0.00 C ATOM 171 CD GLU A 14 8.875 -9.557 6.805 1.00 0.00 C ATOM 172 OE1 GLU A 14 8.515 -10.272 7.753 1.00 0.00 O ATOM 173 OE2 GLU A 14 9.855 -8.720 6.840 1.00 0.00 O ATOM 0 H GLU A 14 7.267 -9.297 2.782 1.00 0.00 H new ATOM 0 HA GLU A 14 5.697 -8.758 5.029 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.492 -7.902 4.231 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.796 -7.529 5.795 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.236 -10.238 5.579 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.764 -10.132 4.729 1.00 0.00 H new ATOM 179 N GLU A 15 6.018 -6.295 2.954 1.00 0.00 N ATOM 180 CA GLU A 15 5.576 -4.948 2.639 1.00 0.00 C ATOM 181 C GLU A 15 4.070 -4.934 2.368 1.00 0.00 C ATOM 182 O GLU A 15 3.358 -4.051 2.844 1.00 0.00 O ATOM 183 CB GLU A 15 6.352 -4.379 1.450 1.00 0.00 C ATOM 184 CG GLU A 15 7.694 -3.796 1.900 1.00 0.00 C ATOM 185 CD GLU A 15 7.661 -2.266 1.878 1.00 0.00 C ATOM 186 OE1 GLU A 15 6.758 -1.674 1.268 1.00 0.00 O ATOM 187 OE2 GLU A 15 8.616 -1.692 2.527 1.00 0.00 O ATOM 0 H GLU A 15 6.457 -6.792 2.179 1.00 0.00 H new ATOM 0 HA GLU A 15 5.777 -4.310 3.500 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.521 -5.164 0.712 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.760 -3.605 0.962 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.927 -4.144 2.906 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.489 -4.156 1.246 1.00 0.00 H new ATOM 193 N ASP A 16 3.629 -5.922 1.604 1.00 0.00 N ATOM 194 CA ASP A 16 2.221 -6.034 1.263 1.00 0.00 C ATOM 195 C ASP A 16 1.415 -6.322 2.533 1.00 0.00 C ATOM 196 O ASP A 16 0.466 -5.605 2.845 1.00 0.00 O ATOM 197 CB ASP A 16 1.981 -7.183 0.282 1.00 0.00 C ATOM 198 CG ASP A 16 0.513 -7.555 0.068 1.00 0.00 C ATOM 199 OD1 ASP A 16 -0.237 -7.774 1.031 1.00 0.00 O ATOM 200 OD2 ASP A 16 0.140 -7.619 -1.166 1.00 0.00 O ATOM 0 H ASP A 16 4.222 -6.653 1.211 1.00 0.00 H new ATOM 0 HA ASP A 16 1.910 -5.096 0.803 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.416 -6.916 -0.681 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.515 -8.063 0.640 1.00 0.00 H new ATOM 205 N GLU A 17 1.824 -7.372 3.230 1.00 0.00 N ATOM 206 CA GLU A 17 1.153 -7.763 4.457 1.00 0.00 C ATOM 207 C GLU A 17 1.106 -6.586 5.434 1.00 0.00 C ATOM 208 O GLU A 17 0.157 -6.453 6.206 1.00 0.00 O ATOM 209 CB GLU A 17 1.834 -8.977 5.092 1.00 0.00 C ATOM 210 CG GLU A 17 3.335 -8.734 5.267 1.00 0.00 C ATOM 211 CD GLU A 17 3.697 -8.583 6.746 1.00 0.00 C ATOM 212 OE1 GLU A 17 2.844 -8.192 7.556 1.00 0.00 O ATOM 213 OE2 GLU A 17 4.914 -8.890 7.043 1.00 0.00 O ATOM 0 H GLU A 17 2.612 -7.964 2.968 1.00 0.00 H new ATOM 0 HA GLU A 17 0.130 -8.049 4.214 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.381 -9.188 6.061 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.675 -9.856 4.468 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.894 -9.564 4.835 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.627 -7.835 4.724 1.00 0.00 H new ATOM 219 N GLN A 18 2.142 -5.764 5.370 1.00 0.00 N ATOM 220 CA GLN A 18 2.231 -4.603 6.240 1.00 0.00 C ATOM 221 C GLN A 18 1.061 -3.652 5.977 1.00 0.00 C ATOM 222 O GLN A 18 0.155 -3.536 6.800 1.00 0.00 O ATOM 223 CB GLN A 18 3.571 -3.886 6.062 1.00 0.00 C ATOM 224 CG GLN A 18 4.421 -3.991 7.329 1.00 0.00 C ATOM 225 CD GLN A 18 3.684 -3.402 8.534 1.00 0.00 C ATOM 226 OE1 GLN A 18 2.807 -4.015 9.118 1.00 0.00 O ATOM 227 NE2 GLN A 18 4.088 -2.180 8.871 1.00 0.00 N ATOM 0 H GLN A 18 2.927 -5.878 4.729 1.00 0.00 H new ATOM 0 HA GLN A 18 2.173 -4.943 7.274 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.111 -4.320 5.221 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.397 -2.837 5.822 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.665 -5.036 7.522 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.365 -3.465 7.183 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.828 -1.723 8.339 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.657 -1.700 9.661 1.00 0.00 H new ATOM 234 N LEU A 19 1.119 -2.997 4.827 1.00 0.00 N ATOM 235 CA LEU A 19 0.076 -2.060 4.445 1.00 0.00 C ATOM 236 C LEU A 19 -1.291 -2.675 4.750 1.00 0.00 C ATOM 237 O LEU A 19 -2.201 -1.983 5.204 1.00 0.00 O ATOM 238 CB LEU A 19 0.247 -1.631 2.988 1.00 0.00 C ATOM 239 CG LEU A 19 -0.597 -0.438 2.534 1.00 0.00 C ATOM 240 CD1 LEU A 19 -0.451 0.735 3.505 1.00 0.00 C ATOM 241 CD2 LEU A 19 -0.257 -0.041 1.097 1.00 0.00 C ATOM 0 H LEU A 19 1.872 -3.097 4.147 1.00 0.00 H new ATOM 0 HA LEU A 19 0.153 -1.145 5.032 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.297 -1.391 2.822 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.010 -2.482 2.350 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.646 -0.736 2.544 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.060 1.571 3.160 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.782 0.429 4.497 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.594 1.042 3.550 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.871 0.809 0.799 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.796 0.233 1.035 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.454 -0.881 0.431 1.00 0.00 H new ATOM 252 N ARG A 20 -1.394 -3.970 4.486 1.00 0.00 N ATOM 253 CA ARG A 20 -2.635 -4.687 4.725 1.00 0.00 C ATOM 254 C ARG A 20 -3.065 -4.532 6.186 1.00 0.00 C ATOM 255 O ARG A 20 -4.193 -4.129 6.466 1.00 0.00 O ATOM 256 CB ARG A 20 -2.485 -6.174 4.401 1.00 0.00 C ATOM 257 CG ARG A 20 -2.767 -6.444 2.922 1.00 0.00 C ATOM 258 CD ARG A 20 -3.405 -7.820 2.728 1.00 0.00 C ATOM 259 NE ARG A 20 -4.722 -7.678 2.067 1.00 0.00 N ATOM 260 CZ ARG A 20 -5.410 -8.705 1.523 1.00 0.00 C ATOM 261 NH1 ARG A 20 -4.912 -9.959 1.559 1.00 0.00 N ATOM 262 NH2 ARG A 20 -6.578 -8.465 0.958 1.00 0.00 N ATOM 0 H ARG A 20 -0.638 -4.541 4.109 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.395 -4.260 4.071 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.476 -6.504 4.649 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.171 -6.755 5.018 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.429 -5.673 2.528 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.838 -6.387 2.355 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.752 -8.451 2.125 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.524 -8.314 3.692 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.135 -6.747 2.019 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.009 -10.137 2.000 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.438 -10.729 1.146 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.949 -7.515 0.937 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.110 -9.230 0.543 1.00 0.00 H new ATOM 272 N ALA A 21 -2.141 -4.857 7.078 1.00 0.00 N ATOM 273 CA ALA A 21 -2.410 -4.760 8.503 1.00 0.00 C ATOM 274 C ALA A 21 -2.444 -3.286 8.911 1.00 0.00 C ATOM 275 O ALA A 21 -3.359 -2.852 9.612 1.00 0.00 O ATOM 276 CB ALA A 21 -1.357 -5.555 9.278 1.00 0.00 C ATOM 0 H ALA A 21 -1.205 -5.188 6.842 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.383 -5.191 8.740 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.559 -5.482 10.347 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.393 -6.601 8.973 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.367 -5.150 9.068 1.00 0.00 H new ATOM 282 N LEU A 22 -1.437 -2.555 8.456 1.00 0.00 N ATOM 283 CA LEU A 22 -1.341 -1.139 8.765 1.00 0.00 C ATOM 284 C LEU A 22 -2.684 -0.466 8.477 1.00 0.00 C ATOM 285 O LEU A 22 -3.144 0.368 9.257 1.00 0.00 O ATOM 286 CB LEU A 22 -0.164 -0.506 8.018 1.00 0.00 C ATOM 287 CG LEU A 22 1.230 -0.862 8.539 1.00 0.00 C ATOM 288 CD1 LEU A 22 2.308 -0.052 7.817 1.00 0.00 C ATOM 289 CD2 LEU A 22 1.307 -0.694 10.058 1.00 0.00 C ATOM 0 H LEU A 22 -0.680 -2.917 7.876 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.132 -0.994 9.825 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.224 -0.799 6.970 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.278 0.578 8.053 1.00 0.00 H new ATOM 0 HG LEU A 22 1.418 -1.913 8.322 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.289 -0.324 8.206 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.269 -0.265 6.749 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.135 1.012 7.981 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.308 -0.953 10.402 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.090 0.341 10.321 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.578 -1.350 10.534 1.00 0.00 H new ATOM 300 N VAL A 23 -3.276 -0.852 7.357 1.00 0.00 N ATOM 301 CA VAL A 23 -4.557 -0.296 6.957 1.00 0.00 C ATOM 302 C VAL A 23 -5.570 -0.497 8.087 1.00 0.00 C ATOM 303 O VAL A 23 -6.041 0.471 8.681 1.00 0.00 O ATOM 304 CB VAL A 23 -5.007 -0.918 5.633 1.00 0.00 C ATOM 305 CG1 VAL A 23 -6.486 -0.631 5.368 1.00 0.00 C ATOM 306 CG2 VAL A 23 -4.137 -0.429 4.474 1.00 0.00 C ATOM 0 H VAL A 23 -2.892 -1.544 6.713 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.471 0.777 6.784 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.884 -1.998 5.711 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.781 -1.084 4.421 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.088 -1.051 6.174 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -6.645 0.446 5.320 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.478 -0.886 3.545 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.213 0.655 4.394 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.099 -0.707 4.656 1.00 0.00 H new ATOM 316 N ARG A 24 -5.875 -1.760 8.347 1.00 0.00 N ATOM 317 CA ARG A 24 -6.823 -2.099 9.395 1.00 0.00 C ATOM 318 C ARG A 24 -6.341 -1.558 10.743 1.00 0.00 C ATOM 319 O ARG A 24 -7.151 -1.197 11.596 1.00 0.00 O ATOM 320 CB ARG A 24 -7.009 -3.615 9.498 1.00 0.00 C ATOM 321 CG ARG A 24 -7.369 -4.216 8.139 1.00 0.00 C ATOM 322 CD ARG A 24 -7.759 -5.690 8.277 1.00 0.00 C ATOM 323 NE ARG A 24 -9.065 -5.806 8.963 1.00 0.00 N ATOM 324 CZ ARG A 24 -9.582 -6.968 9.415 1.00 0.00 C ATOM 325 NH1 ARG A 24 -8.907 -8.126 9.258 1.00 0.00 N ATOM 326 NH2 ARG A 24 -10.758 -6.955 10.014 1.00 0.00 N ATOM 0 H ARG A 24 -5.483 -2.560 7.851 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.779 -1.643 9.138 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.093 -4.073 9.871 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.795 -3.841 10.219 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.194 -3.658 7.698 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.522 -4.122 7.460 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.814 -6.154 7.292 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.995 -6.226 8.840 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.609 -4.954 9.103 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.998 -8.128 8.795 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.305 -8.999 9.603 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.262 -6.076 10.129 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.163 -7.824 10.361 1.00 0.00 H new ATOM 336 N GLN A 25 -5.026 -1.521 10.893 1.00 0.00 N ATOM 337 CA GLN A 25 -4.426 -1.031 12.123 1.00 0.00 C ATOM 338 C GLN A 25 -5.144 0.237 12.594 1.00 0.00 C ATOM 339 O GLN A 25 -5.783 0.238 13.645 1.00 0.00 O ATOM 340 CB GLN A 25 -2.929 -0.777 11.940 1.00 0.00 C ATOM 341 CG GLN A 25 -2.177 -0.955 13.260 1.00 0.00 C ATOM 342 CD GLN A 25 -0.803 -1.587 13.027 1.00 0.00 C ATOM 343 OE1 GLN A 25 -0.563 -2.271 12.047 1.00 0.00 O ATOM 344 NE2 GLN A 25 0.084 -1.319 13.982 1.00 0.00 N ATOM 0 H GLN A 25 -4.358 -1.822 10.183 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.539 -1.797 12.890 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.529 -1.463 11.194 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.772 0.233 11.561 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.058 0.012 13.748 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.761 -1.583 13.933 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.182 -0.738 14.777 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.030 -1.694 13.919 1.00 0.00 H new ATOM 351 N PHE A 26 -5.013 1.285 11.793 1.00 0.00 N ATOM 352 CA PHE A 26 -5.640 2.555 12.115 1.00 0.00 C ATOM 353 C PHE A 26 -6.714 2.913 11.085 1.00 0.00 C ATOM 354 O PHE A 26 -7.835 3.267 11.449 1.00 0.00 O ATOM 355 CB PHE A 26 -4.541 3.619 12.079 1.00 0.00 C ATOM 356 CG PHE A 26 -3.309 3.270 12.917 1.00 0.00 C ATOM 357 CD1 PHE A 26 -2.308 2.526 12.377 1.00 0.00 C ATOM 358 CD2 PHE A 26 -3.217 3.704 14.202 1.00 0.00 C ATOM 359 CE1 PHE A 26 -1.165 2.202 13.155 1.00 0.00 C ATOM 360 CE2 PHE A 26 -2.074 3.380 14.981 1.00 0.00 C ATOM 361 CZ PHE A 26 -1.072 2.637 14.441 1.00 0.00 C ATOM 0 H PHE A 26 -4.482 1.280 10.922 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.117 2.496 13.093 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.233 3.773 11.045 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.953 4.564 12.433 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -2.382 2.181 11.356 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.013 4.295 14.631 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.370 1.610 12.726 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.001 3.724 16.002 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.202 2.392 15.032 1.00 0.00 H new ATOM 370 N GLY A 27 -6.334 2.807 9.821 1.00 0.00 N ATOM 371 CA GLY A 27 -7.251 3.115 8.736 1.00 0.00 C ATOM 372 C GLY A 27 -6.492 3.612 7.503 1.00 0.00 C ATOM 373 O GLY A 27 -5.663 4.514 7.602 1.00 0.00 O ATOM 0 H GLY A 27 -5.404 2.512 9.523 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.828 2.227 8.479 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -7.962 3.874 9.060 1.00 0.00 H new ATOM 377 N GLN A 28 -6.806 3.001 6.370 1.00 0.00 N ATOM 378 CA GLN A 28 -6.165 3.370 5.119 1.00 0.00 C ATOM 379 C GLN A 28 -6.343 4.866 4.853 1.00 0.00 C ATOM 380 O GLN A 28 -5.469 5.505 4.268 1.00 0.00 O ATOM 381 CB GLN A 28 -6.712 2.539 3.957 1.00 0.00 C ATOM 382 CG GLN A 28 -8.225 2.357 4.076 1.00 0.00 C ATOM 383 CD GLN A 28 -8.895 2.409 2.701 1.00 0.00 C ATOM 384 OE1 GLN A 28 -8.536 1.694 1.780 1.00 0.00 O ATOM 385 NE2 GLN A 28 -9.882 3.294 2.613 1.00 0.00 N ATOM 0 H GLN A 28 -7.495 2.253 6.292 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.099 3.159 5.204 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -6.474 3.028 3.012 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -6.225 1.564 3.942 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.443 1.402 4.555 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -8.639 3.136 4.716 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.132 3.861 3.423 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -10.390 3.406 1.736 1.00 0.00 H new ATOM 392 N GLN A 29 -7.481 5.383 5.294 1.00 0.00 N ATOM 393 CA GLN A 29 -7.784 6.792 5.111 1.00 0.00 C ATOM 394 C GLN A 29 -6.540 7.641 5.371 1.00 0.00 C ATOM 395 O GLN A 29 -6.284 8.611 4.659 1.00 0.00 O ATOM 396 CB GLN A 29 -8.943 7.225 6.012 1.00 0.00 C ATOM 397 CG GLN A 29 -10.023 7.950 5.208 1.00 0.00 C ATOM 398 CD GLN A 29 -9.776 9.460 5.194 1.00 0.00 C ATOM 399 OE1 GLN A 29 -9.395 10.062 6.184 1.00 0.00 O ATOM 400 NE2 GLN A 29 -10.012 10.036 4.018 1.00 0.00 N ATOM 0 H GLN A 29 -8.204 4.851 5.778 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.094 6.946 4.077 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.374 6.351 6.501 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.570 7.880 6.800 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.037 7.571 4.186 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.003 7.742 5.638 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.330 9.473 3.229 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.875 11.041 3.906 1.00 0.00 H new ATOM 407 N ASP A 30 -5.797 7.247 6.396 1.00 0.00 N ATOM 408 CA ASP A 30 -4.584 7.960 6.760 1.00 0.00 C ATOM 409 C ASP A 30 -3.386 7.304 6.072 1.00 0.00 C ATOM 410 O ASP A 30 -2.539 6.703 6.732 1.00 0.00 O ATOM 411 CB ASP A 30 -4.348 7.910 8.271 1.00 0.00 C ATOM 412 CG ASP A 30 -3.548 9.083 8.839 1.00 0.00 C ATOM 413 OD1 ASP A 30 -3.514 10.176 8.254 1.00 0.00 O ATOM 414 OD2 ASP A 30 -2.934 8.839 9.947 1.00 0.00 O ATOM 0 H ASP A 30 -6.012 6.443 6.986 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.696 8.998 6.447 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.315 7.872 8.773 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -3.827 6.984 8.512 1.00 0.00 H new ATOM 419 N TRP A 31 -3.353 7.440 4.754 1.00 0.00 N ATOM 420 CA TRP A 31 -2.271 6.868 3.970 1.00 0.00 C ATOM 421 C TRP A 31 -0.982 7.606 4.334 1.00 0.00 C ATOM 422 O TRP A 31 0.035 6.977 4.625 1.00 0.00 O ATOM 423 CB TRP A 31 -2.591 6.924 2.475 1.00 0.00 C ATOM 424 CG TRP A 31 -3.711 5.977 2.041 1.00 0.00 C ATOM 425 CD1 TRP A 31 -4.991 6.277 1.783 1.00 0.00 C ATOM 426 CD2 TRP A 31 -3.599 4.555 1.824 1.00 0.00 C ATOM 427 NE1 TRP A 31 -5.710 5.157 1.417 1.00 0.00 N ATOM 428 CE2 TRP A 31 -4.836 4.076 1.443 1.00 0.00 C ATOM 429 CE3 TRP A 31 -2.489 3.701 1.946 1.00 0.00 C ATOM 430 CZ2 TRP A 31 -5.080 2.728 1.153 1.00 0.00 C ATOM 431 CZ3 TRP A 31 -2.749 2.356 1.653 1.00 0.00 C ATOM 432 CH2 TRP A 31 -3.989 1.859 1.268 1.00 0.00 C ATOM 0 H TRP A 31 -4.058 7.938 4.210 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.143 5.811 4.201 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -2.870 7.944 2.212 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.689 6.685 1.912 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -5.408 7.271 1.853 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.700 5.128 1.173 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.512 4.054 2.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.058 2.378 0.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.930 1.657 1.732 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -4.110 0.806 1.058 1.00 0.00 H new ATOM 442 N LYS A 32 -1.064 8.928 4.307 1.00 0.00 N ATOM 443 CA LYS A 32 0.083 9.756 4.630 1.00 0.00 C ATOM 444 C LYS A 32 0.842 9.134 5.804 1.00 0.00 C ATOM 445 O LYS A 32 2.055 8.942 5.731 1.00 0.00 O ATOM 446 CB LYS A 32 -0.352 11.202 4.877 1.00 0.00 C ATOM 447 CG LYS A 32 -0.741 11.889 3.567 1.00 0.00 C ATOM 448 CD LYS A 32 -1.368 13.260 3.832 1.00 0.00 C ATOM 449 CE LYS A 32 -0.386 14.386 3.505 1.00 0.00 C ATOM 450 NZ LYS A 32 -1.115 15.607 3.095 1.00 0.00 N ATOM 0 H LYS A 32 -1.909 9.446 4.066 1.00 0.00 H new ATOM 0 HA LYS A 32 0.774 9.794 3.787 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.197 11.219 5.565 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.459 11.753 5.354 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.141 12.004 2.937 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.445 11.263 3.019 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.270 13.373 3.230 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.671 13.329 4.877 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.234 14.600 4.376 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.285 14.071 2.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.433 16.361 2.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.687 15.403 2.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.737 15.916 3.869 1.00 0.00 H new ATOM 459 N PHE A 33 0.097 8.835 6.858 1.00 0.00 N ATOM 460 CA PHE A 33 0.685 8.238 8.045 1.00 0.00 C ATOM 461 C PHE A 33 1.230 6.841 7.744 1.00 0.00 C ATOM 462 O PHE A 33 2.365 6.524 8.095 1.00 0.00 O ATOM 463 CB PHE A 33 -0.431 8.123 9.086 1.00 0.00 C ATOM 464 CG PHE A 33 -0.039 7.327 10.333 1.00 0.00 C ATOM 465 CD1 PHE A 33 1.176 7.523 10.911 1.00 0.00 C ATOM 466 CD2 PHE A 33 -0.906 6.423 10.862 1.00 0.00 C ATOM 467 CE1 PHE A 33 1.541 6.784 12.068 1.00 0.00 C ATOM 468 CE2 PHE A 33 -0.541 5.684 12.019 1.00 0.00 C ATOM 469 CZ PHE A 33 0.674 5.880 12.597 1.00 0.00 C ATOM 0 H PHE A 33 -0.909 8.995 6.915 1.00 0.00 H new ATOM 0 HA PHE A 33 1.512 8.853 8.400 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.737 9.125 9.388 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.298 7.651 8.624 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.864 8.241 10.490 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.871 6.267 10.403 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.506 6.940 12.527 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.229 4.966 12.440 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.950 5.317 13.477 1.00 0.00 H new ATOM 478 N LEU A 34 0.395 6.042 7.094 1.00 0.00 N ATOM 479 CA LEU A 34 0.780 4.686 6.741 1.00 0.00 C ATOM 480 C LEU A 34 2.130 4.714 6.022 1.00 0.00 C ATOM 481 O LEU A 34 3.053 3.993 6.399 1.00 0.00 O ATOM 482 CB LEU A 34 -0.330 4.006 5.937 1.00 0.00 C ATOM 483 CG LEU A 34 -1.635 3.737 6.691 1.00 0.00 C ATOM 484 CD1 LEU A 34 -2.768 3.397 5.721 1.00 0.00 C ATOM 485 CD2 LEU A 34 -1.442 2.651 7.751 1.00 0.00 C ATOM 0 H LEU A 34 -0.546 6.308 6.803 1.00 0.00 H new ATOM 0 HA LEU A 34 0.909 4.081 7.639 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.556 4.626 5.070 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.051 3.057 5.560 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.922 4.649 7.214 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.684 3.210 6.282 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.925 4.232 5.038 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.504 2.506 5.151 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.384 2.479 8.272 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.119 1.727 7.271 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.685 2.972 8.467 1.00 0.00 H new ATOM 496 N ALA A 35 2.202 5.554 5.000 1.00 0.00 N ATOM 497 CA ALA A 35 3.425 5.685 4.225 1.00 0.00 C ATOM 498 C ALA A 35 4.579 6.052 5.160 1.00 0.00 C ATOM 499 O ALA A 35 5.718 5.643 4.936 1.00 0.00 O ATOM 500 CB ALA A 35 3.219 6.722 3.119 1.00 0.00 C ATOM 0 H ALA A 35 1.434 6.150 4.691 1.00 0.00 H new ATOM 0 HA ALA A 35 3.678 4.740 3.744 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.136 6.821 2.538 1.00 0.00 H new ATOM 0 HB2 ALA A 35 2.408 6.401 2.466 1.00 0.00 H new ATOM 0 HB3 ALA A 35 2.967 7.684 3.565 1.00 0.00 H new ATOM 506 N SER A 36 4.246 6.820 6.187 1.00 0.00 N ATOM 507 CA SER A 36 5.241 7.246 7.156 1.00 0.00 C ATOM 508 C SER A 36 5.784 6.035 7.917 1.00 0.00 C ATOM 509 O SER A 36 6.935 6.034 8.351 1.00 0.00 O ATOM 510 CB SER A 36 4.655 8.267 8.134 1.00 0.00 C ATOM 511 OG SER A 36 3.759 9.169 7.491 1.00 0.00 O ATOM 0 H SER A 36 3.301 7.158 6.369 1.00 0.00 H new ATOM 0 HA SER A 36 6.059 7.725 6.618 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.131 7.744 8.934 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.465 8.830 8.599 1.00 0.00 H new ATOM 0 HG SER A 36 3.073 8.661 7.009 1.00 0.00 H new ATOM 516 N HIS A 37 4.931 5.030 8.053 1.00 0.00 N ATOM 517 CA HIS A 37 5.311 3.815 8.753 1.00 0.00 C ATOM 518 C HIS A 37 6.426 3.106 7.981 1.00 0.00 C ATOM 519 O HIS A 37 7.320 2.512 8.581 1.00 0.00 O ATOM 520 CB HIS A 37 4.093 2.922 8.991 1.00 0.00 C ATOM 521 CG HIS A 37 3.766 2.702 10.449 1.00 0.00 C ATOM 522 ND1 HIS A 37 4.596 2.000 11.305 1.00 0.00 N ATOM 523 CD2 HIS A 37 2.694 3.099 11.192 1.00 0.00 C ATOM 524 CE1 HIS A 37 4.039 1.981 12.506 1.00 0.00 C ATOM 525 NE2 HIS A 37 2.859 2.662 12.434 1.00 0.00 N ATOM 0 H HIS A 37 3.978 5.033 7.690 1.00 0.00 H new ATOM 0 HA HIS A 37 5.702 4.066 9.739 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.228 3.367 8.499 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.267 1.955 8.519 1.00 0.00 H new ATOM 0 HD2 HIS A 37 1.853 3.672 10.831 1.00 0.00 H new ATOM 0 HE1 HIS A 37 4.447 1.509 13.388 1.00 0.00 H new ATOM 0 HE2 HIS A 37 2.211 2.811 13.207 1.00 0.00 H new ATOM 532 N PHE A 38 6.334 3.191 6.662 1.00 0.00 N ATOM 533 CA PHE A 38 7.323 2.565 5.802 1.00 0.00 C ATOM 534 C PHE A 38 8.570 3.442 5.670 1.00 0.00 C ATOM 535 O PHE A 38 8.538 4.625 6.004 1.00 0.00 O ATOM 536 CB PHE A 38 6.680 2.402 4.424 1.00 0.00 C ATOM 537 CG PHE A 38 5.747 1.195 4.310 1.00 0.00 C ATOM 538 CD1 PHE A 38 6.266 -0.053 4.155 1.00 0.00 C ATOM 539 CD2 PHE A 38 4.399 1.368 4.363 1.00 0.00 C ATOM 540 CE1 PHE A 38 5.401 -1.174 4.051 1.00 0.00 C ATOM 541 CE2 PHE A 38 3.535 0.248 4.258 1.00 0.00 C ATOM 542 CZ PHE A 38 4.053 -1.000 4.103 1.00 0.00 C ATOM 0 H PHE A 38 5.590 3.684 6.168 1.00 0.00 H new ATOM 0 HA PHE A 38 7.629 1.607 6.224 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.118 3.306 4.188 1.00 0.00 H new ATOM 0 HB3 PHE A 38 7.467 2.311 3.676 1.00 0.00 H new ATOM 0 HD1 PHE A 38 7.336 -0.191 4.111 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.986 2.359 4.485 1.00 0.00 H new ATOM 0 HE1 PHE A 38 5.813 -2.165 3.931 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.465 0.386 4.301 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.395 -1.852 4.021 1.00 0.00 H new ATOM 551 N PRO A 39 9.665 2.812 5.168 1.00 0.00 N ATOM 552 CA PRO A 39 10.920 3.523 4.987 1.00 0.00 C ATOM 553 C PRO A 39 10.854 4.451 3.773 1.00 0.00 C ATOM 554 O PRO A 39 10.480 5.616 3.897 1.00 0.00 O ATOM 555 CB PRO A 39 11.973 2.435 4.847 1.00 0.00 C ATOM 556 CG PRO A 39 11.215 1.167 4.490 1.00 0.00 C ATOM 557 CD PRO A 39 9.740 1.412 4.761 1.00 0.00 C ATOM 0 HA PRO A 39 11.155 4.180 5.824 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.697 2.689 4.072 1.00 0.00 H new ATOM 0 HB3 PRO A 39 12.530 2.309 5.775 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.373 0.910 3.442 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.577 0.327 5.082 1.00 0.00 H new ATOM 0 HD2 PRO A 39 9.138 1.225 3.872 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.366 0.752 5.543 1.00 0.00 H new ATOM 562 N ASN A 40 11.225 3.899 2.627 1.00 0.00 N ATOM 563 CA ASN A 40 11.214 4.663 1.391 1.00 0.00 C ATOM 564 C ASN A 40 9.896 4.413 0.653 1.00 0.00 C ATOM 565 O ASN A 40 9.863 3.680 -0.334 1.00 0.00 O ATOM 566 CB ASN A 40 12.359 4.239 0.469 1.00 0.00 C ATOM 567 CG ASN A 40 13.658 4.955 0.844 1.00 0.00 C ATOM 568 OD1 ASN A 40 14.434 4.497 1.667 1.00 0.00 O ATOM 569 ND2 ASN A 40 13.850 6.101 0.197 1.00 0.00 N ATOM 0 H ASN A 40 11.535 2.932 2.528 1.00 0.00 H new ATOM 0 HA ASN A 40 11.328 5.717 1.646 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.502 3.160 0.533 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.100 4.465 -0.566 1.00 0.00 H new ATOM 0 HD21 ASN A 40 14.688 6.654 0.378 1.00 0.00 H new ATOM 0 HD22 ASN A 40 13.160 6.426 -0.480 1.00 0.00 H new ATOM 575 N ARG A 41 8.842 5.034 1.162 1.00 0.00 N ATOM 576 CA ARG A 41 7.526 4.887 0.565 1.00 0.00 C ATOM 577 C ARG A 41 6.723 6.178 0.727 1.00 0.00 C ATOM 578 O ARG A 41 7.124 7.075 1.466 1.00 0.00 O ATOM 579 CB ARG A 41 6.756 3.731 1.207 1.00 0.00 C ATOM 580 CG ARG A 41 7.423 2.390 0.899 1.00 0.00 C ATOM 581 CD ARG A 41 7.086 1.922 -0.519 1.00 0.00 C ATOM 582 NE ARG A 41 7.680 0.590 -0.767 1.00 0.00 N ATOM 583 CZ ARG A 41 8.942 0.393 -1.205 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.755 1.444 -1.445 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.370 -0.841 -1.393 1.00 0.00 N ATOM 0 H ARG A 41 8.873 5.640 1.982 1.00 0.00 H new ATOM 0 HA ARG A 41 7.664 4.672 -0.495 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.707 3.877 2.286 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.730 3.724 0.839 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.504 2.484 1.008 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.094 1.642 1.620 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.005 1.877 -0.648 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.465 2.639 -1.247 1.00 0.00 H new ATOM 0 HE ARG A 41 7.100 -0.231 -0.596 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.417 2.395 -1.296 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.707 1.287 -1.776 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.750 -1.630 -1.208 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.321 -1.006 -1.724 1.00 0.00 H new ATOM 595 N THR A 42 5.601 6.232 0.022 1.00 0.00 N ATOM 596 CA THR A 42 4.737 7.399 0.080 1.00 0.00 C ATOM 597 C THR A 42 3.269 6.982 -0.017 1.00 0.00 C ATOM 598 O THR A 42 2.949 5.962 -0.627 1.00 0.00 O ATOM 599 CB THR A 42 5.170 8.362 -1.030 1.00 0.00 C ATOM 600 OG1 THR A 42 4.417 9.544 -0.774 1.00 0.00 O ATOM 601 CG2 THR A 42 4.697 7.911 -2.413 1.00 0.00 C ATOM 0 H THR A 42 5.271 5.487 -0.592 1.00 0.00 H new ATOM 0 HA THR A 42 4.833 7.915 1.035 1.00 0.00 H new ATOM 0 HB THR A 42 6.256 8.453 -1.030 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.636 10.223 -1.446 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.030 8.628 -3.163 1.00 0.00 H new ATOM 0 HG22 THR A 42 5.115 6.930 -2.638 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.609 7.853 -2.424 1.00 0.00 H new ATOM 609 N ASP A 43 2.415 7.789 0.594 1.00 0.00 N ATOM 610 CA ASP A 43 0.988 7.516 0.585 1.00 0.00 C ATOM 611 C ASP A 43 0.575 7.033 -0.807 1.00 0.00 C ATOM 612 O ASP A 43 -0.224 6.107 -0.935 1.00 0.00 O ATOM 613 CB ASP A 43 0.184 8.777 0.905 1.00 0.00 C ATOM 614 CG ASP A 43 0.597 10.025 0.122 1.00 0.00 C ATOM 615 OD1 ASP A 43 -0.139 10.503 -0.754 1.00 0.00 O ATOM 616 OD2 ASP A 43 1.745 10.517 0.446 1.00 0.00 O ATOM 0 H ASP A 43 2.684 8.633 1.099 1.00 0.00 H new ATOM 0 HA ASP A 43 0.785 6.757 1.341 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.870 8.577 0.710 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.277 8.988 1.970 1.00 0.00 H new ATOM 621 N GLN A 44 1.138 7.683 -1.816 1.00 0.00 N ATOM 622 CA GLN A 44 0.838 7.332 -3.193 1.00 0.00 C ATOM 623 C GLN A 44 1.188 5.866 -3.455 1.00 0.00 C ATOM 624 O GLN A 44 0.330 5.080 -3.855 1.00 0.00 O ATOM 625 CB GLN A 44 1.574 8.254 -4.167 1.00 0.00 C ATOM 626 CG GLN A 44 0.590 8.968 -5.096 1.00 0.00 C ATOM 627 CD GLN A 44 0.520 8.275 -6.458 1.00 0.00 C ATOM 628 OE1 GLN A 44 1.334 8.497 -7.339 1.00 0.00 O ATOM 629 NE2 GLN A 44 -0.495 7.424 -6.582 1.00 0.00 N ATOM 0 H GLN A 44 1.800 8.451 -1.706 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.231 7.465 -3.357 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.153 8.990 -3.609 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.282 7.673 -4.758 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.400 8.983 -4.640 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.896 10.006 -5.227 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -1.141 7.284 -5.805 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -0.627 6.911 -7.454 1.00 0.00 H new ATOM 636 N GLN A 45 2.450 5.541 -3.220 1.00 0.00 N ATOM 637 CA GLN A 45 2.925 4.182 -3.424 1.00 0.00 C ATOM 638 C GLN A 45 2.083 3.197 -2.611 1.00 0.00 C ATOM 639 O GLN A 45 1.861 2.065 -3.037 1.00 0.00 O ATOM 640 CB GLN A 45 4.408 4.060 -3.068 1.00 0.00 C ATOM 641 CG GLN A 45 5.279 4.796 -4.088 1.00 0.00 C ATOM 642 CD GLN A 45 6.729 4.886 -3.607 1.00 0.00 C ATOM 643 OE1 GLN A 45 7.101 4.355 -2.574 1.00 0.00 O ATOM 644 NE2 GLN A 45 7.523 5.587 -4.412 1.00 0.00 N ATOM 0 H GLN A 45 3.159 6.195 -2.890 1.00 0.00 H new ATOM 0 HA GLN A 45 2.817 3.936 -4.480 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.582 4.470 -2.073 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.692 3.008 -3.034 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.241 4.277 -5.046 1.00 0.00 H new ATOM 0 HG3 GLN A 45 4.884 5.798 -4.253 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.146 6.005 -5.262 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.509 5.706 -4.179 1.00 0.00 H new ATOM 651 N CYS A 46 1.635 3.665 -1.455 1.00 0.00 N ATOM 652 CA CYS A 46 0.822 2.839 -0.579 1.00 0.00 C ATOM 653 C CYS A 46 -0.571 2.708 -1.198 1.00 0.00 C ATOM 654 O CYS A 46 -0.969 1.622 -1.615 1.00 0.00 O ATOM 655 CB CYS A 46 0.765 3.407 0.842 1.00 0.00 C ATOM 656 SG CYS A 46 2.365 3.140 1.688 1.00 0.00 S ATOM 0 H CYS A 46 1.820 4.605 -1.105 1.00 0.00 H new ATOM 0 HA CYS A 46 1.271 1.850 -0.487 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.536 4.472 0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -0.037 2.926 1.403 1.00 0.00 H new ATOM 0 HG CYS A 46 2.930 2.067 1.219 1.00 0.00 H new ATOM 661 N GLN A 47 -1.274 3.830 -1.238 1.00 0.00 N ATOM 662 CA GLN A 47 -2.614 3.855 -1.799 1.00 0.00 C ATOM 663 C GLN A 47 -2.630 3.166 -3.165 1.00 0.00 C ATOM 664 O GLN A 47 -3.506 2.349 -3.442 1.00 0.00 O ATOM 665 CB GLN A 47 -3.140 5.288 -1.901 1.00 0.00 C ATOM 666 CG GLN A 47 -4.652 5.302 -2.134 1.00 0.00 C ATOM 667 CD GLN A 47 -5.351 6.233 -1.141 1.00 0.00 C ATOM 668 OE1 GLN A 47 -4.767 7.158 -0.602 1.00 0.00 O ATOM 669 NE2 GLN A 47 -6.631 5.938 -0.933 1.00 0.00 N ATOM 0 H GLN A 47 -0.941 4.729 -0.891 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.277 3.307 -1.130 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.904 5.832 -0.986 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.638 5.806 -2.718 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.864 5.626 -3.153 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -5.049 4.292 -2.032 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -7.058 5.149 -1.418 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -7.186 6.501 -0.289 1.00 0.00 H new ATOM 676 N TYR A 48 -1.649 3.523 -3.983 1.00 0.00 N ATOM 677 CA TYR A 48 -1.540 2.949 -5.314 1.00 0.00 C ATOM 678 C TYR A 48 -1.338 1.434 -5.243 1.00 0.00 C ATOM 679 O TYR A 48 -2.181 0.670 -5.708 1.00 0.00 O ATOM 680 CB TYR A 48 -0.302 3.589 -5.948 1.00 0.00 C ATOM 681 CG TYR A 48 0.031 3.051 -7.339 1.00 0.00 C ATOM 682 CD1 TYR A 48 0.705 1.854 -7.474 1.00 0.00 C ATOM 683 CD2 TYR A 48 -0.341 3.763 -8.462 1.00 0.00 C ATOM 684 CE1 TYR A 48 1.019 1.347 -8.786 1.00 0.00 C ATOM 685 CE2 TYR A 48 -0.027 3.257 -9.773 1.00 0.00 C ATOM 686 CZ TYR A 48 0.638 2.074 -9.871 1.00 0.00 C ATOM 687 OH TYR A 48 0.934 1.596 -11.109 1.00 0.00 O ATOM 0 H TYR A 48 -0.924 4.201 -3.750 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.447 3.135 -5.888 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -0.455 4.666 -6.013 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.554 3.428 -5.293 1.00 0.00 H new ATOM 0 HD1 TYR A 48 0.997 1.297 -6.596 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -0.868 4.700 -8.357 1.00 0.00 H new ATOM 0 HE1 TYR A 48 1.545 0.411 -8.905 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.313 3.804 -10.659 1.00 0.00 H new ATOM 0 HH TYR A 48 0.601 2.219 -11.788 1.00 0.00 H new ATOM 696 N ARG A 49 -0.214 1.046 -4.657 1.00 0.00 N ATOM 697 CA ARG A 49 0.110 -0.364 -4.520 1.00 0.00 C ATOM 698 C ARG A 49 -1.073 -1.124 -3.917 1.00 0.00 C ATOM 699 O ARG A 49 -1.207 -2.331 -4.117 1.00 0.00 O ATOM 700 CB ARG A 49 1.339 -0.562 -3.632 1.00 0.00 C ATOM 701 CG ARG A 49 1.613 -2.050 -3.398 1.00 0.00 C ATOM 702 CD ARG A 49 2.133 -2.719 -4.672 1.00 0.00 C ATOM 703 NE ARG A 49 2.123 -4.189 -4.511 1.00 0.00 N ATOM 704 CZ ARG A 49 2.898 -5.034 -5.224 1.00 0.00 C ATOM 705 NH1 ARG A 49 3.753 -4.559 -6.155 1.00 0.00 N ATOM 706 NH2 ARG A 49 2.807 -6.331 -4.998 1.00 0.00 N ATOM 0 H ARG A 49 0.483 1.683 -4.272 1.00 0.00 H new ATOM 0 HA ARG A 49 0.327 -0.753 -5.515 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.208 -0.098 -4.099 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.185 -0.062 -2.676 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.343 -2.167 -2.597 1.00 0.00 H new ATOM 0 HG3 ARG A 49 0.699 -2.545 -3.070 1.00 0.00 H new ATOM 0 HD2 ARG A 49 1.513 -2.434 -5.522 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.145 -2.375 -4.886 1.00 0.00 H new ATOM 0 HE ARG A 49 1.491 -4.590 -3.818 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.817 -3.555 -6.324 1.00 0.00 H new ATOM 0 HH12 ARG A 49 4.335 -5.204 -6.689 1.00 0.00 H new ATOM 0 HH21 ARG A 49 2.158 -6.682 -4.293 1.00 0.00 H new ATOM 0 HH22 ARG A 49 3.385 -6.983 -5.528 1.00 0.00 H new ATOM 716 N TRP A 50 -1.903 -0.386 -3.194 1.00 0.00 N ATOM 717 CA TRP A 50 -3.070 -0.976 -2.561 1.00 0.00 C ATOM 718 C TRP A 50 -4.193 -1.031 -3.598 1.00 0.00 C ATOM 719 O TRP A 50 -4.669 -2.111 -3.947 1.00 0.00 O ATOM 720 CB TRP A 50 -3.460 -0.203 -1.299 1.00 0.00 C ATOM 721 CG TRP A 50 -4.891 -0.462 -0.828 1.00 0.00 C ATOM 722 CD1 TRP A 50 -6.031 0.001 -1.358 1.00 0.00 C ATOM 723 CD2 TRP A 50 -5.293 -1.269 0.299 1.00 0.00 C ATOM 724 NE1 TRP A 50 -7.133 -0.447 -0.659 1.00 0.00 N ATOM 725 CE2 TRP A 50 -6.670 -1.244 0.381 1.00 0.00 C ATOM 726 CE3 TRP A 50 -4.517 -1.997 1.219 1.00 0.00 C ATOM 727 CZ2 TRP A 50 -7.393 -1.927 1.367 1.00 0.00 C ATOM 728 CZ3 TRP A 50 -5.254 -2.675 2.198 1.00 0.00 C ATOM 729 CH2 TRP A 50 -6.641 -2.659 2.294 1.00 0.00 C ATOM 0 H TRP A 50 -1.790 0.615 -3.033 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.855 -1.991 -2.226 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -2.771 -0.467 -0.497 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -3.338 0.864 -1.486 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -6.081 0.644 -2.224 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -8.108 -0.233 -0.867 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -3.438 -2.030 1.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -8.472 -1.891 1.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.707 -3.251 2.930 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -7.136 -3.209 3.080 1.00 0.00 H new ATOM 739 N LEU A 51 -4.583 0.146 -4.063 1.00 0.00 N ATOM 740 CA LEU A 51 -5.641 0.246 -5.055 1.00 0.00 C ATOM 741 C LEU A 51 -5.214 -0.490 -6.327 1.00 0.00 C ATOM 742 O LEU A 51 -6.014 -0.668 -7.243 1.00 0.00 O ATOM 743 CB LEU A 51 -6.020 1.710 -5.289 1.00 0.00 C ATOM 744 CG LEU A 51 -6.938 2.341 -4.240 1.00 0.00 C ATOM 745 CD1 LEU A 51 -7.214 3.810 -4.567 1.00 0.00 C ATOM 746 CD2 LEU A 51 -8.229 1.535 -4.084 1.00 0.00 C ATOM 0 H LEU A 51 -4.186 1.039 -3.772 1.00 0.00 H new ATOM 0 HA LEU A 51 -6.548 -0.240 -4.695 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.104 2.298 -5.342 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.505 1.788 -6.262 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.426 2.316 -3.278 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.869 4.235 -3.806 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -6.274 4.361 -4.586 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.696 3.881 -5.542 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.863 2.005 -3.332 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.757 1.505 -5.037 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.988 0.519 -3.771 1.00 0.00 H new ATOM 757 N ARG A 52 -3.953 -0.897 -6.341 1.00 0.00 N ATOM 758 CA ARG A 52 -3.409 -1.608 -7.485 1.00 0.00 C ATOM 759 C ARG A 52 -3.288 -3.102 -7.173 1.00 0.00 C ATOM 760 O ARG A 52 -3.699 -3.942 -7.971 1.00 0.00 O ATOM 761 CB ARG A 52 -2.033 -1.062 -7.871 1.00 0.00 C ATOM 762 CG ARG A 52 -2.157 0.294 -8.568 1.00 0.00 C ATOM 763 CD ARG A 52 -3.191 0.238 -9.695 1.00 0.00 C ATOM 764 NE ARG A 52 -3.036 -1.017 -10.462 1.00 0.00 N ATOM 765 CZ ARG A 52 -3.987 -1.533 -11.271 1.00 0.00 C ATOM 766 NH1 ARG A 52 -5.170 -0.902 -11.425 1.00 0.00 N ATOM 767 NH2 ARG A 52 -3.741 -2.662 -11.909 1.00 0.00 N ATOM 0 H ARG A 52 -3.293 -0.748 -5.578 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.093 -1.461 -8.321 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.415 -0.961 -6.979 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.529 -1.769 -8.530 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -2.445 1.055 -7.843 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.189 0.589 -8.972 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -4.197 0.298 -9.280 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -3.067 1.096 -10.356 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.156 -1.525 -10.375 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -5.351 -0.029 -10.929 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -5.883 -1.298 -12.038 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.844 -3.131 -11.787 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -4.448 -3.065 -12.524 1.00 0.00 H new ATOM 777 N VAL A 53 -2.724 -3.386 -6.009 1.00 0.00 N ATOM 778 CA VAL A 53 -2.544 -4.763 -5.581 1.00 0.00 C ATOM 779 C VAL A 53 -3.495 -5.061 -4.420 1.00 0.00 C ATOM 780 O VAL A 53 -4.371 -5.918 -4.536 1.00 0.00 O ATOM 781 CB VAL A 53 -1.076 -5.014 -5.228 1.00 0.00 C ATOM 782 CG1 VAL A 53 -0.849 -6.474 -4.831 1.00 0.00 C ATOM 783 CG2 VAL A 53 -0.158 -4.612 -6.385 1.00 0.00 C ATOM 0 H VAL A 53 -2.385 -2.686 -5.349 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.793 -5.449 -6.391 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.827 -4.391 -4.369 1.00 0.00 H new ATOM 0 HG11 VAL A 53 0.202 -6.625 -4.585 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.463 -6.715 -3.963 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.124 -7.124 -5.662 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.879 -4.800 -6.109 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.410 -5.197 -7.269 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.289 -3.552 -6.602 1.00 0.00 H new ATOM 793 N LEU A 54 -3.293 -4.337 -3.330 1.00 0.00 N ATOM 794 CA LEU A 54 -4.122 -4.512 -2.150 1.00 0.00 C ATOM 795 C LEU A 54 -5.481 -3.848 -2.384 1.00 0.00 C ATOM 796 O LEU A 54 -5.804 -2.847 -1.747 1.00 0.00 O ATOM 797 CB LEU A 54 -3.396 -4.004 -0.903 1.00 0.00 C ATOM 798 CG LEU A 54 -1.872 -4.145 -0.911 1.00 0.00 C ATOM 799 CD1 LEU A 54 -1.276 -3.722 0.434 1.00 0.00 C ATOM 800 CD2 LEU A 54 -1.455 -5.563 -1.303 1.00 0.00 C ATOM 0 H LEU A 54 -2.566 -3.627 -3.239 1.00 0.00 H new ATOM 0 HA LEU A 54 -4.310 -5.571 -1.971 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.643 -2.951 -0.766 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.786 -4.538 -0.037 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.470 -3.471 -1.668 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.192 -3.832 0.402 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -1.530 -2.681 0.633 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.681 -4.352 1.226 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.367 -5.636 -1.301 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -1.868 -6.274 -0.588 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -1.832 -5.791 -2.300 1.00 0.00 H new ATOM 811 N SER A 55 -6.240 -4.433 -3.299 1.00 0.00 N ATOM 812 CA SER A 55 -7.556 -3.911 -3.624 1.00 0.00 C ATOM 813 C SER A 55 -8.589 -5.039 -3.593 1.00 0.00 C ATOM 814 O SER A 55 -8.300 -6.162 -4.005 1.00 0.00 O ATOM 815 CB SER A 55 -7.555 -3.228 -4.993 1.00 0.00 C ATOM 816 OG SER A 55 -8.876 -3.011 -5.482 1.00 0.00 O ATOM 0 H SER A 55 -5.968 -5.263 -3.825 1.00 0.00 H new ATOM 0 HA SER A 55 -7.822 -3.164 -2.876 1.00 0.00 H new ATOM 0 HB2 SER A 55 -7.033 -2.274 -4.922 1.00 0.00 H new ATOM 0 HB3 SER A 55 -7.001 -3.841 -5.704 1.00 0.00 H new ATOM 0 HG SER A 55 -8.833 -2.572 -6.357 1.00 0.00 H new ATOM 821 N GLY A 56 -9.773 -4.702 -3.102 1.00 0.00 N ATOM 822 CA GLY A 56 -10.850 -5.672 -3.012 1.00 0.00 C ATOM 823 C GLY A 56 -11.640 -5.736 -4.321 1.00 0.00 C ATOM 824 O GLY A 56 -11.625 -4.790 -5.107 1.00 0.00 O ATOM 0 H GLY A 56 -10.010 -3.770 -2.762 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -10.440 -6.655 -2.782 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -11.517 -5.405 -2.193 1.00 0.00 H new ATOM 828 N PRO A 57 -12.331 -6.892 -4.520 1.00 0.00 N ATOM 829 CA PRO A 57 -13.125 -7.091 -5.720 1.00 0.00 C ATOM 830 C PRO A 57 -14.424 -6.286 -5.658 1.00 0.00 C ATOM 831 O PRO A 57 -15.489 -6.838 -5.384 1.00 0.00 O ATOM 832 CB PRO A 57 -13.360 -8.592 -5.792 1.00 0.00 C ATOM 833 CG PRO A 57 -13.088 -9.122 -4.393 1.00 0.00 C ATOM 834 CD PRO A 57 -12.372 -8.034 -3.612 1.00 0.00 C ATOM 0 HA PRO A 57 -12.623 -6.736 -6.620 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -14.381 -8.813 -6.102 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -12.697 -9.057 -6.522 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -14.021 -9.394 -3.900 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -12.477 -10.024 -4.439 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -12.905 -7.790 -2.693 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -11.368 -8.348 -3.325 1.00 0.00 H new ATOM 839 N SER A 58 -14.294 -4.992 -5.916 1.00 0.00 N ATOM 840 CA SER A 58 -15.445 -4.105 -5.892 1.00 0.00 C ATOM 841 C SER A 58 -16.324 -4.356 -7.120 1.00 0.00 C ATOM 842 O SER A 58 -15.875 -4.950 -8.099 1.00 0.00 O ATOM 843 CB SER A 58 -15.010 -2.640 -5.843 1.00 0.00 C ATOM 844 OG SER A 58 -15.857 -1.859 -5.005 1.00 0.00 O ATOM 0 H SER A 58 -13.410 -4.537 -6.143 1.00 0.00 H new ATOM 0 HA SER A 58 -16.021 -4.316 -4.991 1.00 0.00 H new ATOM 0 HB2 SER A 58 -13.984 -2.578 -5.480 1.00 0.00 H new ATOM 0 HB3 SER A 58 -15.016 -2.226 -6.851 1.00 0.00 H new ATOM 0 HG SER A 58 -15.545 -0.930 -4.999 1.00 0.00 H new ATOM 849 N SER A 59 -17.561 -3.891 -7.026 1.00 0.00 N ATOM 850 CA SER A 59 -18.507 -4.058 -8.116 1.00 0.00 C ATOM 851 C SER A 59 -19.508 -2.899 -8.123 1.00 0.00 C ATOM 852 O SER A 59 -19.619 -2.177 -9.112 1.00 0.00 O ATOM 853 CB SER A 59 -19.244 -5.394 -8.007 1.00 0.00 C ATOM 854 OG SER A 59 -20.031 -5.666 -9.164 1.00 0.00 O ATOM 0 H SER A 59 -17.930 -3.399 -6.212 1.00 0.00 H new ATOM 0 HA SER A 59 -17.951 -4.056 -9.054 1.00 0.00 H new ATOM 0 HB2 SER A 59 -18.520 -6.197 -7.864 1.00 0.00 H new ATOM 0 HB3 SER A 59 -19.886 -5.383 -7.126 1.00 0.00 H new ATOM 0 HG SER A 59 -20.484 -6.528 -9.056 1.00 0.00 H new ATOM 859 N GLY A 60 -20.208 -2.759 -7.007 1.00 0.00 N ATOM 860 CA GLY A 60 -21.195 -1.700 -6.871 1.00 0.00 C ATOM 861 C GLY A 60 -21.749 -1.646 -5.446 1.00 0.00 C ATOM 862 O GLY A 60 -22.818 -2.187 -5.171 1.00 0.00 O ATOM 0 H GLY A 60 -20.112 -3.360 -6.189 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -20.743 -0.742 -7.126 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -22.010 -1.865 -7.576 1.00 0.00 H new TER 866 GLY A 60