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+ -122:sc= 0.123 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0475 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 19:sc= 0.283 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0282 X(o=-0.028,f=0) USER MOD Single : A 18 GLN : amide:sc= -0.215 X(o=-0.22,f=-0.06) USER MOD Single : A 25 GLN : amide:sc= -0.883 K(o=-0.88,f=-3.4!) USER MOD Single : A 28 GLN : amide:sc= -4.73! C(o=-4.7!,f=-5.3!) USER MOD Single : A 29 GLN : amide:sc= -0.264 K(o=-0.26,f=-1.8!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= 0.11 K(o=0.11,f=-7.2!) USER MOD Single : A 40 ASN : amide:sc= -0.769 K(o=-0.77,f=-1.7) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc=-0.000287 X(o=-0.00029,f=-0.23) USER MOD Single : A 45 GLN : amide:sc= -0.663 K(o=-0.66,f=-0.052) USER MOD Single : A 46 CYS SG : rot -12:sc= 0.00573 USER MOD Single : A 47 GLN : amide:sc= -5.64! C(o=-5.6!,f=-9.2!) USER MOD Single : A 48 TYR OH : rot -39:sc= 0.325 USER MOD Single : A 55 SER OG : rot -169:sc= -0.878 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 19:sc= 0.719 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.821 4.217 -18.943 1.00 0.00 N ATOM 2 CA GLY A 1 -5.542 5.478 -18.939 1.00 0.00 C ATOM 3 C GLY A 1 -4.585 6.657 -18.752 1.00 0.00 C ATOM 4 O GLY A 1 -3.372 6.470 -18.675 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.003 3.716 -19.836 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.801 4.400 -18.850 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.141 3.631 -18.146 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.087 5.592 -19.876 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.282 5.475 -18.139 1.00 0.00 H new ATOM 8 N SER A 2 -5.167 7.845 -18.684 1.00 0.00 N ATOM 9 CA SER A 2 -4.381 9.054 -18.508 1.00 0.00 C ATOM 10 C SER A 2 -3.390 9.207 -19.663 1.00 0.00 C ATOM 11 O SER A 2 -3.191 8.276 -20.443 1.00 0.00 O ATOM 12 CB SER A 2 -3.639 9.039 -17.171 1.00 0.00 C ATOM 13 OG SER A 2 -3.065 10.307 -16.864 1.00 0.00 O ATOM 0 H SER A 2 -6.174 7.996 -18.748 1.00 0.00 H new ATOM 0 HA SER A 2 -5.061 9.906 -18.506 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.328 8.751 -16.377 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.854 8.283 -17.201 1.00 0.00 H new ATOM 0 HG SER A 2 -2.602 10.256 -16.002 1.00 0.00 H new ATOM 18 N SER A 3 -2.794 10.388 -19.738 1.00 0.00 N ATOM 19 CA SER A 3 -1.828 10.675 -20.785 1.00 0.00 C ATOM 20 C SER A 3 -0.415 10.704 -20.200 1.00 0.00 C ATOM 21 O SER A 3 -0.035 11.665 -19.533 1.00 0.00 O ATOM 22 CB SER A 3 -2.144 12.003 -21.477 1.00 0.00 C ATOM 23 OG SER A 3 -2.286 11.849 -22.886 1.00 0.00 O ATOM 0 H SER A 3 -2.962 11.158 -19.090 1.00 0.00 H new ATOM 0 HA SER A 3 -1.888 9.884 -21.532 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.063 12.418 -21.063 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.349 12.719 -21.269 1.00 0.00 H new ATOM 0 HG SER A 3 -2.489 12.718 -23.291 1.00 0.00 H new ATOM 28 N GLY A 4 0.326 9.639 -20.471 1.00 0.00 N ATOM 29 CA GLY A 4 1.689 9.531 -19.979 1.00 0.00 C ATOM 30 C GLY A 4 1.708 9.179 -18.489 1.00 0.00 C ATOM 31 O GLY A 4 1.584 10.059 -17.639 1.00 0.00 O ATOM 0 H GLY A 4 0.008 8.844 -21.025 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.224 8.767 -20.544 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.214 10.473 -20.141 1.00 0.00 H new ATOM 35 N SER A 5 1.865 7.892 -18.221 1.00 0.00 N ATOM 36 CA SER A 5 1.903 7.413 -16.849 1.00 0.00 C ATOM 37 C SER A 5 2.361 5.953 -16.817 1.00 0.00 C ATOM 38 O SER A 5 1.755 5.094 -17.455 1.00 0.00 O ATOM 39 CB SER A 5 0.535 7.554 -16.179 1.00 0.00 C ATOM 40 OG SER A 5 -0.451 6.731 -16.797 1.00 0.00 O ATOM 0 H SER A 5 1.967 7.166 -18.930 1.00 0.00 H new ATOM 0 HA SER A 5 2.615 8.023 -16.293 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.619 7.289 -15.125 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.216 8.595 -16.222 1.00 0.00 H new ATOM 0 HG SER A 5 -0.010 6.029 -17.319 1.00 0.00 H new ATOM 45 N SER A 6 3.428 5.718 -16.067 1.00 0.00 N ATOM 46 CA SER A 6 3.975 4.378 -15.942 1.00 0.00 C ATOM 47 C SER A 6 4.608 4.198 -14.562 1.00 0.00 C ATOM 48 O SER A 6 5.796 4.461 -14.380 1.00 0.00 O ATOM 49 CB SER A 6 5.005 4.100 -17.039 1.00 0.00 C ATOM 50 OG SER A 6 4.502 3.208 -18.030 1.00 0.00 O ATOM 0 H SER A 6 3.928 6.434 -15.540 1.00 0.00 H new ATOM 0 HA SER A 6 3.160 3.663 -16.056 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.295 5.039 -17.510 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.905 3.676 -16.593 1.00 0.00 H new ATOM 0 HG SER A 6 5.188 3.057 -18.713 1.00 0.00 H new ATOM 55 N GLY A 7 3.787 3.748 -13.623 1.00 0.00 N ATOM 56 CA GLY A 7 4.252 3.529 -12.264 1.00 0.00 C ATOM 57 C GLY A 7 4.314 2.035 -11.941 1.00 0.00 C ATOM 58 O GLY A 7 3.539 1.246 -12.481 1.00 0.00 O ATOM 0 H GLY A 7 2.803 3.529 -13.777 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.239 3.974 -12.137 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.585 4.029 -11.562 1.00 0.00 H new ATOM 62 N LYS A 8 5.241 1.691 -11.059 1.00 0.00 N ATOM 63 CA LYS A 8 5.414 0.305 -10.656 1.00 0.00 C ATOM 64 C LYS A 8 6.370 0.240 -9.464 1.00 0.00 C ATOM 65 O LYS A 8 7.465 0.798 -9.511 1.00 0.00 O ATOM 66 CB LYS A 8 5.857 -0.547 -11.846 1.00 0.00 C ATOM 67 CG LYS A 8 4.938 -1.757 -12.027 1.00 0.00 C ATOM 68 CD LYS A 8 5.731 -2.985 -12.479 1.00 0.00 C ATOM 69 CE LYS A 8 5.756 -3.091 -14.005 1.00 0.00 C ATOM 70 NZ LYS A 8 6.559 -4.259 -14.430 1.00 0.00 N ATOM 0 H LYS A 8 5.880 2.348 -10.612 1.00 0.00 H new ATOM 0 HA LYS A 8 4.465 -0.117 -10.327 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.851 0.058 -12.753 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.882 -0.884 -11.695 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.428 -1.974 -11.089 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.168 -1.526 -12.763 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.751 -2.924 -12.099 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.286 -3.886 -12.056 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.739 -3.184 -14.386 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.175 -2.180 -14.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.566 -4.316 -15.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.534 -4.155 -14.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.143 -5.128 -14.038 1.00 0.00 H new ATOM 79 N VAL A 9 5.919 -0.443 -8.422 1.00 0.00 N ATOM 80 CA VAL A 9 6.720 -0.588 -7.218 1.00 0.00 C ATOM 81 C VAL A 9 6.745 -2.060 -6.801 1.00 0.00 C ATOM 82 O VAL A 9 5.708 -2.721 -6.786 1.00 0.00 O ATOM 83 CB VAL A 9 6.189 0.336 -6.121 1.00 0.00 C ATOM 84 CG1 VAL A 9 4.848 -0.167 -5.583 1.00 0.00 C ATOM 85 CG2 VAL A 9 7.210 0.491 -4.992 1.00 0.00 C ATOM 0 H VAL A 9 5.009 -0.902 -8.387 1.00 0.00 H new ATOM 0 HA VAL A 9 7.750 -0.286 -7.407 1.00 0.00 H new ATOM 0 HB VAL A 9 6.026 1.320 -6.561 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.492 0.508 -4.804 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.120 -0.201 -6.394 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.975 -1.167 -5.167 1.00 0.00 H new ATOM 0 HG21 VAL A 9 6.807 1.153 -4.225 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.420 -0.485 -4.555 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.131 0.916 -5.390 1.00 0.00 H new ATOM 95 N LYS A 10 7.939 -2.529 -6.471 1.00 0.00 N ATOM 96 CA LYS A 10 8.112 -3.911 -6.054 1.00 0.00 C ATOM 97 C LYS A 10 7.774 -4.035 -4.567 1.00 0.00 C ATOM 98 O LYS A 10 8.368 -3.354 -3.733 1.00 0.00 O ATOM 99 CB LYS A 10 9.515 -4.406 -6.410 1.00 0.00 C ATOM 100 CG LYS A 10 9.463 -5.811 -7.015 1.00 0.00 C ATOM 101 CD LYS A 10 10.853 -6.264 -7.466 1.00 0.00 C ATOM 102 CE LYS A 10 10.827 -6.750 -8.917 1.00 0.00 C ATOM 103 NZ LYS A 10 12.027 -7.563 -9.214 1.00 0.00 N ATOM 0 H LYS A 10 8.797 -1.977 -6.484 1.00 0.00 H new ATOM 0 HA LYS A 10 7.424 -4.562 -6.593 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.979 -3.718 -7.117 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.140 -4.414 -5.517 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.068 -6.513 -6.281 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.780 -5.820 -7.864 1.00 0.00 H new ATOM 0 HD2 LYS A 10 11.558 -5.439 -7.368 1.00 0.00 H new ATOM 0 HD3 LYS A 10 11.207 -7.065 -6.817 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.928 -7.341 -9.093 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.784 -5.895 -9.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.993 -7.884 -10.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.881 -6.988 -9.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.052 -8.389 -8.582 1.00 0.00 H new ATOM 112 N TRP A 11 6.821 -4.911 -4.281 1.00 0.00 N ATOM 113 CA TRP A 11 6.398 -5.134 -2.909 1.00 0.00 C ATOM 114 C TRP A 11 6.471 -6.637 -2.631 1.00 0.00 C ATOM 115 O TRP A 11 6.171 -7.450 -3.504 1.00 0.00 O ATOM 116 CB TRP A 11 5.007 -4.548 -2.663 1.00 0.00 C ATOM 117 CG TRP A 11 5.009 -3.048 -2.361 1.00 0.00 C ATOM 118 CD1 TRP A 11 5.675 -2.078 -3.002 1.00 0.00 C ATOM 119 CD2 TRP A 11 4.278 -2.382 -1.310 1.00 0.00 C ATOM 120 NE1 TRP A 11 5.429 -0.841 -2.444 1.00 0.00 N ATOM 121 CE2 TRP A 11 4.552 -1.030 -1.381 1.00 0.00 C ATOM 122 CE3 TRP A 11 3.413 -2.903 -0.331 1.00 0.00 C ATOM 123 CZ2 TRP A 11 4.004 -0.090 -0.502 1.00 0.00 C ATOM 124 CZ3 TRP A 11 2.874 -1.949 0.540 1.00 0.00 C ATOM 125 CH2 TRP A 11 3.140 -0.586 0.482 1.00 0.00 C ATOM 0 H TRP A 11 6.330 -5.474 -4.976 1.00 0.00 H new ATOM 0 HA TRP A 11 7.059 -4.618 -2.212 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.386 -4.731 -3.540 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.544 -5.076 -1.829 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.323 -2.244 -3.850 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.819 0.049 -2.754 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.183 -3.956 -0.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.235 0.962 -0.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.204 -2.297 1.312 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.683 0.087 1.192 1.00 0.00 H new ATOM 135 N THR A 12 6.872 -6.961 -1.410 1.00 0.00 N ATOM 136 CA THR A 12 6.989 -8.352 -1.005 1.00 0.00 C ATOM 137 C THR A 12 5.955 -8.682 0.074 1.00 0.00 C ATOM 138 O THR A 12 5.389 -7.782 0.693 1.00 0.00 O ATOM 139 CB THR A 12 8.432 -8.595 -0.559 1.00 0.00 C ATOM 140 OG1 THR A 12 8.572 -10.012 -0.597 1.00 0.00 O ATOM 141 CG2 THR A 12 8.658 -8.237 0.911 1.00 0.00 C ATOM 0 H THR A 12 7.120 -6.284 -0.688 1.00 0.00 H new ATOM 0 HA THR A 12 6.773 -9.025 -1.835 1.00 0.00 H new ATOM 0 HB THR A 12 9.109 -8.011 -1.183 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.480 -10.258 -0.324 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.698 -8.428 1.176 1.00 0.00 H new ATOM 0 HG22 THR A 12 8.431 -7.182 1.068 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.006 -8.845 1.538 1.00 0.00 H new ATOM 149 N HIS A 13 5.740 -9.975 0.265 1.00 0.00 N ATOM 150 CA HIS A 13 4.784 -10.434 1.259 1.00 0.00 C ATOM 151 C HIS A 13 4.881 -9.558 2.509 1.00 0.00 C ATOM 152 O HIS A 13 3.895 -9.371 3.220 1.00 0.00 O ATOM 153 CB HIS A 13 4.986 -11.921 1.561 1.00 0.00 C ATOM 154 CG HIS A 13 4.541 -12.839 0.446 1.00 0.00 C ATOM 155 ND1 HIS A 13 4.277 -14.183 0.643 1.00 0.00 N ATOM 156 CD2 HIS A 13 4.317 -12.591 -0.876 1.00 0.00 C ATOM 157 CE1 HIS A 13 3.911 -14.712 -0.516 1.00 0.00 C ATOM 158 NE2 HIS A 13 3.937 -13.723 -1.456 1.00 0.00 N ATOM 0 H HIS A 13 6.210 -10.719 -0.251 1.00 0.00 H new ATOM 0 HA HIS A 13 3.772 -10.336 0.867 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.042 -12.100 1.766 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.438 -12.175 2.468 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.430 -11.636 -1.368 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.640 -15.743 -0.686 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.703 -13.835 -2.442 1.00 0.00 H new ATOM 165 N GLU A 14 6.081 -9.044 2.740 1.00 0.00 N ATOM 166 CA GLU A 14 6.320 -8.192 3.893 1.00 0.00 C ATOM 167 C GLU A 14 5.584 -6.860 3.730 1.00 0.00 C ATOM 168 O GLU A 14 4.620 -6.589 4.444 1.00 0.00 O ATOM 169 CB GLU A 14 7.818 -7.967 4.107 1.00 0.00 C ATOM 170 CG GLU A 14 8.286 -8.601 5.419 1.00 0.00 C ATOM 171 CD GLU A 14 9.508 -9.492 5.191 1.00 0.00 C ATOM 172 OE1 GLU A 14 10.634 -9.101 5.535 1.00 0.00 O ATOM 173 OE2 GLU A 14 9.258 -10.630 4.637 1.00 0.00 O ATOM 0 H GLU A 14 6.897 -9.201 2.149 1.00 0.00 H new ATOM 0 HA GLU A 14 5.931 -8.694 4.779 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.376 -8.393 3.273 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.031 -6.898 4.119 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.530 -7.819 6.138 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.477 -9.190 5.851 1.00 0.00 H new ATOM 179 N GLU A 15 6.066 -6.065 2.787 1.00 0.00 N ATOM 180 CA GLU A 15 5.467 -4.768 2.522 1.00 0.00 C ATOM 181 C GLU A 15 3.944 -4.897 2.432 1.00 0.00 C ATOM 182 O GLU A 15 3.217 -4.194 3.132 1.00 0.00 O ATOM 183 CB GLU A 15 6.041 -4.149 1.245 1.00 0.00 C ATOM 184 CG GLU A 15 7.426 -3.552 1.502 1.00 0.00 C ATOM 185 CD GLU A 15 7.366 -2.023 1.540 1.00 0.00 C ATOM 186 OE1 GLU A 15 6.376 -1.431 1.086 1.00 0.00 O ATOM 187 OE2 GLU A 15 8.395 -1.450 2.066 1.00 0.00 O ATOM 0 H GLU A 15 6.865 -6.294 2.196 1.00 0.00 H new ATOM 0 HA GLU A 15 5.709 -4.101 3.350 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.107 -4.908 0.466 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.369 -3.373 0.878 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.818 -3.928 2.447 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.115 -3.873 0.721 1.00 0.00 H new ATOM 193 N ASP A 16 3.509 -5.798 1.564 1.00 0.00 N ATOM 194 CA ASP A 16 2.086 -6.028 1.374 1.00 0.00 C ATOM 195 C ASP A 16 1.419 -6.227 2.737 1.00 0.00 C ATOM 196 O ASP A 16 0.587 -5.421 3.148 1.00 0.00 O ATOM 197 CB ASP A 16 1.838 -7.284 0.537 1.00 0.00 C ATOM 198 CG ASP A 16 1.601 -7.031 -0.954 1.00 0.00 C ATOM 199 OD1 ASP A 16 0.817 -7.737 -1.604 1.00 0.00 O ATOM 200 OD2 ASP A 16 2.272 -6.049 -1.453 1.00 0.00 O ATOM 0 H ASP A 16 4.116 -6.378 0.984 1.00 0.00 H new ATOM 0 HA ASP A 16 1.671 -5.163 0.857 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.694 -7.950 0.646 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.973 -7.808 0.943 1.00 0.00 H new ATOM 205 N GLU A 17 1.811 -7.307 3.398 1.00 0.00 N ATOM 206 CA GLU A 17 1.261 -7.623 4.705 1.00 0.00 C ATOM 207 C GLU A 17 1.266 -6.381 5.598 1.00 0.00 C ATOM 208 O GLU A 17 0.235 -6.012 6.161 1.00 0.00 O ATOM 209 CB GLU A 17 2.032 -8.772 5.361 1.00 0.00 C ATOM 210 CG GLU A 17 1.527 -10.127 4.860 1.00 0.00 C ATOM 211 CD GLU A 17 0.139 -10.437 5.426 1.00 0.00 C ATOM 212 OE1 GLU A 17 -0.147 -10.104 6.586 1.00 0.00 O ATOM 213 OE2 GLU A 17 -0.657 -11.046 4.613 1.00 0.00 O ATOM 0 H GLU A 17 2.502 -7.973 3.053 1.00 0.00 H new ATOM 0 HA GLU A 17 0.229 -7.948 4.574 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.095 -8.673 5.143 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.922 -8.717 6.444 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.487 -10.125 3.771 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.226 -10.911 5.152 1.00 0.00 H new ATOM 219 N GLN A 18 2.436 -5.768 5.700 1.00 0.00 N ATOM 220 CA GLN A 18 2.588 -4.574 6.515 1.00 0.00 C ATOM 221 C GLN A 18 1.435 -3.603 6.252 1.00 0.00 C ATOM 222 O GLN A 18 0.653 -3.305 7.152 1.00 0.00 O ATOM 223 CB GLN A 18 3.939 -3.904 6.258 1.00 0.00 C ATOM 224 CG GLN A 18 4.923 -4.204 7.390 1.00 0.00 C ATOM 225 CD GLN A 18 6.222 -4.798 6.844 1.00 0.00 C ATOM 226 OE1 GLN A 18 6.889 -4.226 5.997 1.00 0.00 O ATOM 227 NE2 GLN A 18 6.546 -5.974 7.374 1.00 0.00 N ATOM 0 H GLN A 18 3.288 -6.076 5.232 1.00 0.00 H new ATOM 0 HA GLN A 18 2.559 -4.867 7.565 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.349 -4.256 5.312 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.803 -2.826 6.165 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.141 -3.288 7.940 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.469 -4.900 8.096 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.944 -6.399 8.079 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.397 -6.451 7.075 1.00 0.00 H new ATOM 234 N LEU A 19 1.367 -3.136 5.013 1.00 0.00 N ATOM 235 CA LEU A 19 0.324 -2.205 4.621 1.00 0.00 C ATOM 236 C LEU A 19 -1.043 -2.805 4.958 1.00 0.00 C ATOM 237 O LEU A 19 -1.829 -2.200 5.686 1.00 0.00 O ATOM 238 CB LEU A 19 0.478 -1.814 3.150 1.00 0.00 C ATOM 239 CG LEU A 19 -0.485 -0.743 2.635 1.00 0.00 C ATOM 240 CD1 LEU A 19 -0.372 0.539 3.463 1.00 0.00 C ATOM 241 CD2 LEU A 19 -0.268 -0.482 1.143 1.00 0.00 C ATOM 0 H LEU A 19 2.018 -3.386 4.268 1.00 0.00 H new ATOM 0 HA LEU A 19 0.413 -1.276 5.184 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.498 -1.463 2.993 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.352 -2.710 2.542 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.503 -1.114 2.752 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.067 1.284 3.076 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.614 0.323 4.504 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.646 0.924 3.400 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.965 0.283 0.802 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.754 -0.141 0.978 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.438 -1.402 0.584 1.00 0.00 H new ATOM 252 N ARG A 20 -1.284 -3.988 4.411 1.00 0.00 N ATOM 253 CA ARG A 20 -2.543 -4.677 4.644 1.00 0.00 C ATOM 254 C ARG A 20 -2.949 -4.557 6.114 1.00 0.00 C ATOM 255 O ARG A 20 -4.126 -4.376 6.424 1.00 0.00 O ATOM 256 CB ARG A 20 -2.437 -6.157 4.271 1.00 0.00 C ATOM 257 CG ARG A 20 -2.770 -6.375 2.794 1.00 0.00 C ATOM 258 CD ARG A 20 -3.435 -7.736 2.577 1.00 0.00 C ATOM 259 NE ARG A 20 -4.762 -7.556 1.948 1.00 0.00 N ATOM 260 CZ ARG A 20 -5.495 -8.564 1.427 1.00 0.00 C ATOM 261 NH1 ARG A 20 -5.035 -9.832 1.455 1.00 0.00 N ATOM 262 NH2 ARG A 20 -6.669 -8.288 0.888 1.00 0.00 N ATOM 0 H ARG A 20 -0.630 -4.487 3.808 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.300 -4.208 4.015 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.429 -6.516 4.477 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.117 -6.742 4.891 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.433 -5.583 2.446 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.859 -6.312 2.199 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.805 -8.361 1.944 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.542 -8.254 3.530 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.147 -6.612 1.905 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.127 -10.036 1.872 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.595 -10.587 1.059 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.008 -7.326 0.870 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.236 -9.037 0.490 1.00 0.00 H new ATOM 272 N ALA A 21 -1.953 -4.662 6.982 1.00 0.00 N ATOM 273 CA ALA A 21 -2.192 -4.566 8.412 1.00 0.00 C ATOM 274 C ALA A 21 -2.328 -3.094 8.805 1.00 0.00 C ATOM 275 O ALA A 21 -3.319 -2.700 9.419 1.00 0.00 O ATOM 276 CB ALA A 21 -1.063 -5.269 9.167 1.00 0.00 C ATOM 0 H ALA A 21 -0.978 -4.813 6.722 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.123 -5.066 8.679 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.243 -5.197 10.240 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.028 -6.319 8.875 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.112 -4.793 8.925 1.00 0.00 H new ATOM 282 N LEU A 22 -1.319 -2.320 8.435 1.00 0.00 N ATOM 283 CA LEU A 22 -1.313 -0.900 8.741 1.00 0.00 C ATOM 284 C LEU A 22 -2.698 -0.315 8.456 1.00 0.00 C ATOM 285 O LEU A 22 -3.138 0.608 9.139 1.00 0.00 O ATOM 286 CB LEU A 22 -0.182 -0.195 7.991 1.00 0.00 C ATOM 287 CG LEU A 22 1.234 -0.464 8.504 1.00 0.00 C ATOM 288 CD1 LEU A 22 2.282 0.131 7.562 1.00 0.00 C ATOM 289 CD2 LEU A 22 1.402 0.039 9.939 1.00 0.00 C ATOM 0 H LEU A 22 -0.499 -2.650 7.926 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.111 -0.740 9.800 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.229 -0.490 6.943 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.362 0.879 8.028 1.00 0.00 H new ATOM 0 HG LEU A 22 1.392 -1.542 8.520 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.279 -0.075 7.951 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.178 -0.316 6.573 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.136 1.209 7.490 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.417 -0.165 10.279 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.217 1.113 9.972 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.692 -0.472 10.589 1.00 0.00 H new ATOM 300 N VAL A 23 -3.346 -0.878 7.446 1.00 0.00 N ATOM 301 CA VAL A 23 -4.673 -0.423 7.064 1.00 0.00 C ATOM 302 C VAL A 23 -5.660 -0.743 8.187 1.00 0.00 C ATOM 303 O VAL A 23 -6.241 0.162 8.783 1.00 0.00 O ATOM 304 CB VAL A 23 -5.071 -1.044 5.723 1.00 0.00 C ATOM 305 CG1 VAL A 23 -6.505 -0.667 5.348 1.00 0.00 C ATOM 306 CG2 VAL A 23 -4.091 -0.640 4.618 1.00 0.00 C ATOM 0 H VAL A 23 -2.978 -1.644 6.881 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.681 0.658 6.923 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.027 -2.128 5.830 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.762 -1.121 4.391 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.189 -1.028 6.116 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -6.587 0.417 5.269 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.397 -1.095 3.676 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.088 0.445 4.513 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.089 -0.982 4.877 1.00 0.00 H new ATOM 316 N ARG A 24 -5.821 -2.033 8.442 1.00 0.00 N ATOM 317 CA ARG A 24 -6.728 -2.483 9.483 1.00 0.00 C ATOM 318 C ARG A 24 -6.304 -1.918 10.839 1.00 0.00 C ATOM 319 O ARG A 24 -7.145 -1.641 11.692 1.00 0.00 O ATOM 320 CB ARG A 24 -6.762 -4.011 9.563 1.00 0.00 C ATOM 321 CG ARG A 24 -5.716 -4.530 10.552 1.00 0.00 C ATOM 322 CD ARG A 24 -5.492 -6.034 10.374 1.00 0.00 C ATOM 323 NE ARG A 24 -5.689 -6.731 11.665 1.00 0.00 N ATOM 324 CZ ARG A 24 -4.745 -6.825 12.626 1.00 0.00 C ATOM 325 NH1 ARG A 24 -3.529 -6.266 12.450 1.00 0.00 N ATOM 326 NH2 ARG A 24 -5.030 -7.472 13.741 1.00 0.00 N ATOM 0 H ARG A 24 -5.338 -2.781 7.945 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.725 -2.121 9.231 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.754 -4.341 9.871 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.577 -4.435 8.576 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.776 -3.999 10.405 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.041 -4.325 11.572 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.184 -6.428 9.629 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.484 -6.218 10.002 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.594 -7.167 11.840 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.317 -5.768 11.586 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.822 -6.342 13.181 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.951 -7.891 13.866 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.329 -7.553 14.477 1.00 0.00 H new ATOM 336 N GLN A 25 -4.997 -1.761 10.997 1.00 0.00 N ATOM 337 CA GLN A 25 -4.449 -1.233 12.235 1.00 0.00 C ATOM 338 C GLN A 25 -5.278 -0.039 12.714 1.00 0.00 C ATOM 339 O GLN A 25 -5.937 -0.113 13.750 1.00 0.00 O ATOM 340 CB GLN A 25 -2.979 -0.847 12.063 1.00 0.00 C ATOM 341 CG GLN A 25 -2.136 -1.368 13.228 1.00 0.00 C ATOM 342 CD GLN A 25 -1.066 -2.346 12.735 1.00 0.00 C ATOM 343 OE1 GLN A 25 -0.132 -1.984 12.038 1.00 0.00 O ATOM 344 NE2 GLN A 25 -1.253 -3.600 13.136 1.00 0.00 N ATOM 0 H GLN A 25 -4.301 -1.991 10.287 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.498 -2.013 12.995 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.600 -1.253 11.125 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.889 0.237 12.001 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.661 -0.532 13.741 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.780 -1.863 13.955 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.057 -3.835 13.719 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.593 -4.327 12.861 1.00 0.00 H new ATOM 351 N PHE A 26 -5.217 1.033 11.937 1.00 0.00 N ATOM 352 CA PHE A 26 -5.954 2.239 12.270 1.00 0.00 C ATOM 353 C PHE A 26 -7.047 2.518 11.236 1.00 0.00 C ATOM 354 O PHE A 26 -8.197 2.769 11.596 1.00 0.00 O ATOM 355 CB PHE A 26 -4.949 3.395 12.256 1.00 0.00 C ATOM 356 CG PHE A 26 -3.651 3.100 13.011 1.00 0.00 C ATOM 357 CD1 PHE A 26 -2.600 2.536 12.360 1.00 0.00 C ATOM 358 CD2 PHE A 26 -3.550 3.402 14.333 1.00 0.00 C ATOM 359 CE1 PHE A 26 -1.395 2.262 13.061 1.00 0.00 C ATOM 360 CE2 PHE A 26 -2.346 3.129 15.034 1.00 0.00 C ATOM 361 CZ PHE A 26 -1.294 2.564 14.383 1.00 0.00 C ATOM 0 H PHE A 26 -4.669 1.091 11.079 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.432 2.126 13.243 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.708 3.641 11.222 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.419 4.277 12.692 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -2.681 2.296 11.310 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.386 3.850 14.850 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.559 1.814 12.544 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.266 3.370 16.084 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.378 2.355 14.916 1.00 0.00 H new ATOM 370 N GLY A 27 -6.650 2.463 9.974 1.00 0.00 N ATOM 371 CA GLY A 27 -7.583 2.707 8.886 1.00 0.00 C ATOM 372 C GLY A 27 -6.873 3.339 7.687 1.00 0.00 C ATOM 373 O GLY A 27 -6.074 4.261 7.849 1.00 0.00 O ATOM 0 H GLY A 27 -5.696 2.253 9.680 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.049 1.769 8.584 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.382 3.364 9.228 1.00 0.00 H new ATOM 377 N GLN A 28 -7.191 2.820 6.510 1.00 0.00 N ATOM 378 CA GLN A 28 -6.593 3.323 5.284 1.00 0.00 C ATOM 379 C GLN A 28 -7.260 4.635 4.868 1.00 0.00 C ATOM 380 O GLN A 28 -7.699 4.777 3.728 1.00 0.00 O ATOM 381 CB GLN A 28 -6.681 2.283 4.165 1.00 0.00 C ATOM 382 CG GLN A 28 -8.104 1.736 4.035 1.00 0.00 C ATOM 383 CD GLN A 28 -8.350 1.180 2.632 1.00 0.00 C ATOM 384 OE1 GLN A 28 -7.466 0.647 1.983 1.00 0.00 O ATOM 385 NE2 GLN A 28 -9.600 1.331 2.202 1.00 0.00 N ATOM 0 H GLN A 28 -7.855 2.057 6.379 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.537 3.519 5.471 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -6.373 2.732 3.221 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -5.990 1.465 4.369 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.265 0.952 4.775 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -8.823 2.527 4.248 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.292 1.787 2.796 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -9.866 0.991 1.278 1.00 0.00 H new ATOM 392 N GLN A 29 -7.318 5.559 5.815 1.00 0.00 N ATOM 393 CA GLN A 29 -7.925 6.854 5.561 1.00 0.00 C ATOM 394 C GLN A 29 -6.844 7.925 5.399 1.00 0.00 C ATOM 395 O GLN A 29 -6.952 8.796 4.537 1.00 0.00 O ATOM 396 CB GLN A 29 -8.905 7.229 6.674 1.00 0.00 C ATOM 397 CG GLN A 29 -10.122 6.303 6.667 1.00 0.00 C ATOM 398 CD GLN A 29 -11.286 6.932 5.899 1.00 0.00 C ATOM 399 OE1 GLN A 29 -11.413 8.141 5.794 1.00 0.00 O ATOM 400 NE2 GLN A 29 -12.125 6.047 5.369 1.00 0.00 N ATOM 0 H GLN A 29 -6.954 5.437 6.760 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.490 6.792 4.631 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.404 7.170 7.640 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.229 8.262 6.546 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.855 5.349 6.212 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.429 6.093 7.691 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.960 5.048 5.495 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.934 6.367 4.836 1.00 0.00 H new ATOM 407 N ASP A 30 -5.825 7.824 6.241 1.00 0.00 N ATOM 408 CA ASP A 30 -4.725 8.773 6.202 1.00 0.00 C ATOM 409 C ASP A 30 -3.444 8.044 5.796 1.00 0.00 C ATOM 410 O ASP A 30 -2.548 7.850 6.617 1.00 0.00 O ATOM 411 CB ASP A 30 -4.495 9.405 7.576 1.00 0.00 C ATOM 412 CG ASP A 30 -4.874 8.521 8.767 1.00 0.00 C ATOM 413 OD1 ASP A 30 -4.014 7.865 9.374 1.00 0.00 O ATOM 414 OD2 ASP A 30 -6.128 8.522 9.069 1.00 0.00 O ATOM 0 H ASP A 30 -5.738 7.100 6.954 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.977 9.553 5.484 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.443 9.675 7.663 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.067 10.331 7.634 1.00 0.00 H new ATOM 419 N TRP A 31 -3.396 7.660 4.529 1.00 0.00 N ATOM 420 CA TRP A 31 -2.237 6.957 4.004 1.00 0.00 C ATOM 421 C TRP A 31 -0.991 7.775 4.347 1.00 0.00 C ATOM 422 O TRP A 31 0.059 7.214 4.656 1.00 0.00 O ATOM 423 CB TRP A 31 -2.388 6.697 2.503 1.00 0.00 C ATOM 424 CG TRP A 31 -3.539 5.754 2.147 1.00 0.00 C ATOM 425 CD1 TRP A 31 -4.833 6.060 1.975 1.00 0.00 C ATOM 426 CD2 TRP A 31 -3.448 4.330 1.926 1.00 0.00 C ATOM 427 NE1 TRP A 31 -5.578 4.942 1.660 1.00 0.00 N ATOM 428 CE2 TRP A 31 -4.710 3.857 1.629 1.00 0.00 C ATOM 429 CE3 TRP A 31 -2.336 3.472 1.974 1.00 0.00 C ATOM 430 CZ2 TRP A 31 -4.979 2.511 1.358 1.00 0.00 C ATOM 431 CZ3 TRP A 31 -2.622 2.129 1.701 1.00 0.00 C ATOM 432 CH2 TRP A 31 -3.886 1.637 1.401 1.00 0.00 C ATOM 0 H TRP A 31 -4.140 7.822 3.851 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.143 5.973 4.462 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -2.541 7.648 1.994 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.457 6.277 2.122 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -5.241 7.056 2.071 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.582 4.917 1.482 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.340 3.821 2.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.976 2.165 1.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.802 1.426 1.725 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -4.025 0.585 1.202 1.00 0.00 H new ATOM 442 N LYS A 32 -1.149 9.089 4.280 1.00 0.00 N ATOM 443 CA LYS A 32 -0.049 9.991 4.580 1.00 0.00 C ATOM 444 C LYS A 32 0.735 9.451 5.777 1.00 0.00 C ATOM 445 O LYS A 32 1.964 9.399 5.746 1.00 0.00 O ATOM 446 CB LYS A 32 -0.565 11.418 4.775 1.00 0.00 C ATOM 447 CG LYS A 32 -0.843 12.090 3.429 1.00 0.00 C ATOM 448 CD LYS A 32 -0.533 13.587 3.489 1.00 0.00 C ATOM 449 CE LYS A 32 -1.589 14.396 2.735 1.00 0.00 C ATOM 450 NZ LYS A 32 -2.339 15.266 3.671 1.00 0.00 N ATOM 0 H LYS A 32 -2.021 9.551 4.023 1.00 0.00 H new ATOM 0 HA LYS A 32 0.644 10.040 3.740 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.477 11.400 5.372 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.169 12.001 5.332 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.239 11.621 2.653 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.887 11.942 3.153 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.494 13.913 4.529 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.451 13.776 3.059 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.111 15.004 1.967 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.277 13.722 2.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.052 15.809 3.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.811 14.679 4.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.681 15.922 4.139 1.00 0.00 H new ATOM 459 N PHE A 33 -0.007 9.062 6.804 1.00 0.00 N ATOM 460 CA PHE A 33 0.604 8.528 8.009 1.00 0.00 C ATOM 461 C PHE A 33 1.081 7.090 7.791 1.00 0.00 C ATOM 462 O PHE A 33 2.146 6.706 8.272 1.00 0.00 O ATOM 463 CB PHE A 33 -0.471 8.537 9.097 1.00 0.00 C ATOM 464 CG PHE A 33 -0.205 7.559 10.244 1.00 0.00 C ATOM 465 CD1 PHE A 33 1.010 7.545 10.856 1.00 0.00 C ATOM 466 CD2 PHE A 33 -1.182 6.705 10.650 1.00 0.00 C ATOM 467 CE1 PHE A 33 1.257 6.637 11.920 1.00 0.00 C ATOM 468 CE2 PHE A 33 -0.934 5.798 11.714 1.00 0.00 C ATOM 469 CZ PHE A 33 0.280 5.783 12.327 1.00 0.00 C ATOM 0 H PHE A 33 -1.026 9.106 6.826 1.00 0.00 H new ATOM 0 HA PHE A 33 1.469 9.131 8.287 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.553 9.545 9.504 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.433 8.297 8.645 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.786 8.223 10.533 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -2.146 6.717 10.163 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.221 6.625 12.406 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.710 5.120 12.037 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.468 5.093 13.137 1.00 0.00 H new ATOM 478 N LEU A 34 0.268 6.335 7.068 1.00 0.00 N ATOM 479 CA LEU A 34 0.593 4.947 6.781 1.00 0.00 C ATOM 480 C LEU A 34 1.991 4.873 6.164 1.00 0.00 C ATOM 481 O LEU A 34 2.913 4.332 6.771 1.00 0.00 O ATOM 482 CB LEU A 34 -0.497 4.310 5.916 1.00 0.00 C ATOM 483 CG LEU A 34 -1.884 4.205 6.552 1.00 0.00 C ATOM 484 CD1 LEU A 34 -2.934 3.808 5.514 1.00 0.00 C ATOM 485 CD2 LEU A 34 -1.867 3.249 7.746 1.00 0.00 C ATOM 0 H LEU A 34 -0.615 6.657 6.672 1.00 0.00 H new ATOM 0 HA LEU A 34 0.619 4.363 7.701 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.585 4.886 4.995 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.171 3.308 5.636 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.163 5.188 6.931 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.911 3.740 5.992 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.968 4.559 4.725 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.673 2.841 5.084 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.865 3.192 8.181 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.558 2.258 7.414 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.165 3.615 8.495 1.00 0.00 H new ATOM 496 N ALA A 35 2.104 5.425 4.964 1.00 0.00 N ATOM 497 CA ALA A 35 3.374 5.427 4.259 1.00 0.00 C ATOM 498 C ALA A 35 4.491 5.818 5.228 1.00 0.00 C ATOM 499 O ALA A 35 5.619 5.347 5.105 1.00 0.00 O ATOM 500 CB ALA A 35 3.288 6.370 3.057 1.00 0.00 C ATOM 0 H ALA A 35 1.337 5.873 4.463 1.00 0.00 H new ATOM 0 HA ALA A 35 3.603 4.432 3.878 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.241 6.372 2.527 1.00 0.00 H new ATOM 0 HB2 ALA A 35 2.500 6.031 2.385 1.00 0.00 H new ATOM 0 HB3 ALA A 35 3.062 7.379 3.402 1.00 0.00 H new ATOM 506 N SER A 36 4.136 6.679 6.172 1.00 0.00 N ATOM 507 CA SER A 36 5.095 7.140 7.163 1.00 0.00 C ATOM 508 C SER A 36 5.761 5.943 7.842 1.00 0.00 C ATOM 509 O SER A 36 6.970 5.949 8.074 1.00 0.00 O ATOM 510 CB SER A 36 4.421 8.035 8.205 1.00 0.00 C ATOM 511 OG SER A 36 5.290 9.069 8.662 1.00 0.00 O ATOM 0 H SER A 36 3.199 7.069 6.271 1.00 0.00 H new ATOM 0 HA SER A 36 5.857 7.731 6.654 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.523 8.479 7.775 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.102 7.428 9.052 1.00 0.00 H new ATOM 0 HG SER A 36 4.823 9.620 9.325 1.00 0.00 H new ATOM 516 N HIS A 37 4.946 4.943 8.143 1.00 0.00 N ATOM 517 CA HIS A 37 5.441 3.741 8.791 1.00 0.00 C ATOM 518 C HIS A 37 6.599 3.159 7.978 1.00 0.00 C ATOM 519 O HIS A 37 7.592 2.706 8.543 1.00 0.00 O ATOM 520 CB HIS A 37 4.308 2.737 9.014 1.00 0.00 C ATOM 521 CG HIS A 37 3.533 2.957 10.290 1.00 0.00 C ATOM 522 ND1 HIS A 37 3.771 2.233 11.446 1.00 0.00 N ATOM 523 CD2 HIS A 37 2.524 3.828 10.582 1.00 0.00 C ATOM 524 CE1 HIS A 37 2.935 2.657 12.383 1.00 0.00 C ATOM 525 NE2 HIS A 37 2.163 3.644 11.846 1.00 0.00 N ATOM 0 H HIS A 37 3.945 4.941 7.950 1.00 0.00 H new ATOM 0 HA HIS A 37 5.827 3.989 9.780 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.620 2.788 8.170 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.726 1.730 9.024 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.092 4.546 9.900 1.00 0.00 H new ATOM 0 HE1 HIS A 37 2.876 2.285 13.395 1.00 0.00 H new ATOM 0 HE2 HIS A 37 1.429 4.157 12.335 1.00 0.00 H new ATOM 532 N PHE A 38 6.431 3.191 6.664 1.00 0.00 N ATOM 533 CA PHE A 38 7.449 2.673 5.767 1.00 0.00 C ATOM 534 C PHE A 38 8.582 3.684 5.580 1.00 0.00 C ATOM 535 O PHE A 38 8.405 4.874 5.836 1.00 0.00 O ATOM 536 CB PHE A 38 6.773 2.426 4.416 1.00 0.00 C ATOM 537 CG PHE A 38 5.858 1.200 4.393 1.00 0.00 C ATOM 538 CD1 PHE A 38 6.395 -0.047 4.305 1.00 0.00 C ATOM 539 CD2 PHE A 38 4.509 1.356 4.460 1.00 0.00 C ATOM 540 CE1 PHE A 38 5.547 -1.185 4.284 1.00 0.00 C ATOM 541 CE2 PHE A 38 3.661 0.217 4.438 1.00 0.00 C ATOM 542 CZ PHE A 38 4.197 -1.029 4.350 1.00 0.00 C ATOM 0 H PHE A 38 5.605 3.568 6.199 1.00 0.00 H new ATOM 0 HA PHE A 38 7.878 1.760 6.180 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.190 3.307 4.147 1.00 0.00 H new ATOM 0 HB3 PHE A 38 7.542 2.307 3.653 1.00 0.00 H new ATOM 0 HD1 PHE A 38 7.467 -0.171 4.251 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.082 2.346 4.530 1.00 0.00 H new ATOM 0 HE1 PHE A 38 5.973 -2.175 4.216 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.589 0.341 4.491 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.552 -1.895 4.332 1.00 0.00 H new ATOM 551 N PRO A 39 9.750 3.161 5.122 1.00 0.00 N ATOM 552 CA PRO A 39 10.912 4.004 4.898 1.00 0.00 C ATOM 553 C PRO A 39 10.746 4.837 3.625 1.00 0.00 C ATOM 554 O PRO A 39 10.228 5.951 3.670 1.00 0.00 O ATOM 555 CB PRO A 39 12.089 3.045 4.831 1.00 0.00 C ATOM 556 CG PRO A 39 11.493 1.673 4.555 1.00 0.00 C ATOM 557 CD PRO A 39 9.997 1.756 4.808 1.00 0.00 C ATOM 0 HA PRO A 39 11.059 4.737 5.691 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.784 3.335 4.043 1.00 0.00 H new ATOM 0 HB3 PRO A 39 12.648 3.047 5.767 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.690 1.371 3.526 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.948 0.922 5.201 1.00 0.00 H new ATOM 0 HD2 PRO A 39 9.429 1.440 3.933 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.698 1.108 5.632 1.00 0.00 H new ATOM 562 N ASN A 40 11.197 4.264 2.518 1.00 0.00 N ATOM 563 CA ASN A 40 11.106 4.939 1.235 1.00 0.00 C ATOM 564 C ASN A 40 9.755 4.619 0.590 1.00 0.00 C ATOM 565 O ASN A 40 9.686 3.852 -0.367 1.00 0.00 O ATOM 566 CB ASN A 40 12.206 4.466 0.284 1.00 0.00 C ATOM 567 CG ASN A 40 11.983 5.011 -1.128 1.00 0.00 C ATOM 568 OD1 ASN A 40 11.368 6.044 -1.332 1.00 0.00 O ATOM 569 ND2 ASN A 40 12.516 4.262 -2.088 1.00 0.00 N ATOM 0 H ASN A 40 11.627 3.339 2.484 1.00 0.00 H new ATOM 0 HA ASN A 40 11.215 6.009 1.409 1.00 0.00 H new ATOM 0 HB2 ASN A 40 13.177 4.793 0.655 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.225 3.376 0.258 1.00 0.00 H new ATOM 0 HD21 ASN A 40 12.422 4.542 -3.064 1.00 0.00 H new ATOM 0 HD22 ASN A 40 13.019 3.408 -1.848 1.00 0.00 H new ATOM 575 N ARG A 41 8.714 5.226 1.143 1.00 0.00 N ATOM 576 CA ARG A 41 7.369 5.016 0.634 1.00 0.00 C ATOM 577 C ARG A 41 6.491 6.231 0.940 1.00 0.00 C ATOM 578 O ARG A 41 6.719 6.936 1.921 1.00 0.00 O ATOM 579 CB ARG A 41 6.736 3.768 1.252 1.00 0.00 C ATOM 580 CG ARG A 41 7.213 2.501 0.539 1.00 0.00 C ATOM 581 CD ARG A 41 6.760 2.491 -0.923 1.00 0.00 C ATOM 582 NE ARG A 41 7.923 2.700 -1.814 1.00 0.00 N ATOM 583 CZ ARG A 41 8.797 1.731 -2.159 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.646 0.474 -1.691 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.800 2.032 -2.963 1.00 0.00 N ATOM 0 H ARG A 41 8.775 5.863 1.938 1.00 0.00 H new ATOM 0 HA ARG A 41 7.439 4.877 -0.445 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.992 3.712 2.310 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.650 3.838 1.190 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.300 2.440 0.587 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.821 1.622 1.051 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.278 1.542 -1.157 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.019 3.273 -1.088 1.00 0.00 H new ATOM 0 HE ARG A 41 8.074 3.636 -2.191 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.867 0.251 -1.072 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.311 -0.252 -1.957 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.905 2.984 -3.313 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.470 1.312 -3.234 1.00 0.00 H new ATOM 595 N THR A 42 5.503 6.438 0.080 1.00 0.00 N ATOM 596 CA THR A 42 4.589 7.555 0.247 1.00 0.00 C ATOM 597 C THR A 42 3.142 7.089 0.081 1.00 0.00 C ATOM 598 O THR A 42 2.885 6.060 -0.542 1.00 0.00 O ATOM 599 CB THR A 42 4.992 8.648 -0.745 1.00 0.00 C ATOM 600 OG1 THR A 42 4.273 9.797 -0.308 1.00 0.00 O ATOM 601 CG2 THR A 42 4.457 8.387 -2.155 1.00 0.00 C ATOM 0 H THR A 42 5.316 5.851 -0.733 1.00 0.00 H new ATOM 0 HA THR A 42 4.651 7.970 1.253 1.00 0.00 H new ATOM 0 HB THR A 42 6.079 8.724 -0.778 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.478 10.554 -0.896 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.772 9.192 -2.819 1.00 0.00 H new ATOM 0 HG22 THR A 42 4.849 7.439 -2.523 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.368 8.343 -2.129 1.00 0.00 H new ATOM 609 N ASP A 43 2.233 7.869 0.649 1.00 0.00 N ATOM 610 CA ASP A 43 0.818 7.548 0.572 1.00 0.00 C ATOM 611 C ASP A 43 0.490 7.040 -0.833 1.00 0.00 C ATOM 612 O ASP A 43 -0.185 6.025 -0.989 1.00 0.00 O ATOM 613 CB ASP A 43 -0.042 8.786 0.840 1.00 0.00 C ATOM 614 CG ASP A 43 0.378 10.043 0.077 1.00 0.00 C ATOM 615 OD1 ASP A 43 -0.237 10.411 -0.935 1.00 0.00 O ATOM 616 OD2 ASP A 43 1.397 10.663 0.567 1.00 0.00 O ATOM 0 H ASP A 43 2.449 8.722 1.164 1.00 0.00 H new ATOM 0 HA ASP A 43 0.603 6.789 1.324 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.076 8.553 0.586 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.018 9.002 1.908 1.00 0.00 H new ATOM 621 N GLN A 44 0.984 7.772 -1.822 1.00 0.00 N ATOM 622 CA GLN A 44 0.752 7.408 -3.210 1.00 0.00 C ATOM 623 C GLN A 44 1.173 5.958 -3.456 1.00 0.00 C ATOM 624 O GLN A 44 0.359 5.132 -3.869 1.00 0.00 O ATOM 625 CB GLN A 44 1.486 8.360 -4.156 1.00 0.00 C ATOM 626 CG GLN A 44 0.533 8.930 -5.209 1.00 0.00 C ATOM 627 CD GLN A 44 0.596 8.116 -6.504 1.00 0.00 C ATOM 628 OE1 GLN A 44 -0.117 7.145 -6.692 1.00 0.00 O ATOM 629 NE2 GLN A 44 1.487 8.567 -7.382 1.00 0.00 N ATOM 0 H GLN A 44 1.543 8.615 -1.690 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.315 7.496 -3.415 1.00 0.00 H new ATOM 0 HB2 GLN A 44 1.931 9.174 -3.585 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.303 7.832 -4.648 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.486 8.926 -4.822 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.792 9.969 -5.415 1.00 0.00 H new ATOM 0 HE21 GLN A 44 2.052 9.387 -7.160 1.00 0.00 H new ATOM 0 HE22 GLN A 44 1.605 8.093 -8.278 1.00 0.00 H new ATOM 636 N GLN A 45 2.443 5.690 -3.191 1.00 0.00 N ATOM 637 CA GLN A 45 2.982 4.354 -3.379 1.00 0.00 C ATOM 638 C GLN A 45 2.085 3.319 -2.696 1.00 0.00 C ATOM 639 O GLN A 45 1.675 2.341 -3.319 1.00 0.00 O ATOM 640 CB GLN A 45 4.418 4.264 -2.858 1.00 0.00 C ATOM 641 CG GLN A 45 5.337 5.224 -3.616 1.00 0.00 C ATOM 642 CD GLN A 45 6.271 4.460 -4.557 1.00 0.00 C ATOM 643 OE1 GLN A 45 7.485 4.500 -4.436 1.00 0.00 O ATOM 644 NE2 GLN A 45 5.640 3.765 -5.499 1.00 0.00 N ATOM 0 H GLN A 45 3.115 6.376 -2.847 1.00 0.00 H new ATOM 0 HA GLN A 45 3.004 4.139 -4.447 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.438 4.500 -1.794 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.784 3.243 -2.965 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.737 5.932 -4.188 1.00 0.00 H new ATOM 0 HG3 GLN A 45 5.926 5.806 -2.907 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.621 3.775 -5.544 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.175 3.222 -6.177 1.00 0.00 H new ATOM 651 N CYS A 46 1.807 3.571 -1.426 1.00 0.00 N ATOM 652 CA CYS A 46 0.966 2.673 -0.652 1.00 0.00 C ATOM 653 C CYS A 46 -0.409 2.609 -1.320 1.00 0.00 C ATOM 654 O CYS A 46 -0.781 1.580 -1.882 1.00 0.00 O ATOM 655 CB CYS A 46 0.870 3.110 0.812 1.00 0.00 C ATOM 656 SG CYS A 46 2.387 2.623 1.711 1.00 0.00 S ATOM 0 H CYS A 46 2.149 4.384 -0.913 1.00 0.00 H new ATOM 0 HA CYS A 46 1.409 1.677 -0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.734 4.190 0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -0.002 2.654 1.280 1.00 0.00 H new ATOM 0 HG CYS A 46 3.076 1.795 0.983 1.00 0.00 H new ATOM 661 N GLN A 47 -1.126 3.720 -1.235 1.00 0.00 N ATOM 662 CA GLN A 47 -2.452 3.801 -1.824 1.00 0.00 C ATOM 663 C GLN A 47 -2.469 3.113 -3.190 1.00 0.00 C ATOM 664 O GLN A 47 -3.299 2.240 -3.440 1.00 0.00 O ATOM 665 CB GLN A 47 -2.912 5.255 -1.937 1.00 0.00 C ATOM 666 CG GLN A 47 -4.432 5.339 -2.088 1.00 0.00 C ATOM 667 CD GLN A 47 -5.039 6.259 -1.027 1.00 0.00 C ATOM 668 OE1 GLN A 47 -4.352 7.001 -0.344 1.00 0.00 O ATOM 669 NE2 GLN A 47 -6.363 6.168 -0.924 1.00 0.00 N ATOM 0 H GLN A 47 -0.814 4.571 -0.767 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.152 3.282 -1.169 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.600 5.809 -1.052 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.431 5.727 -2.794 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.682 5.710 -3.082 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.865 4.343 -2.001 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.879 5.526 -1.526 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.862 6.740 -0.243 1.00 0.00 H new ATOM 676 N TYR A 48 -1.542 3.531 -4.040 1.00 0.00 N ATOM 677 CA TYR A 48 -1.440 2.965 -5.374 1.00 0.00 C ATOM 678 C TYR A 48 -1.265 1.447 -5.315 1.00 0.00 C ATOM 679 O TYR A 48 -2.122 0.701 -5.784 1.00 0.00 O ATOM 680 CB TYR A 48 -0.190 3.587 -6.002 1.00 0.00 C ATOM 681 CG TYR A 48 0.146 3.040 -7.390 1.00 0.00 C ATOM 682 CD1 TYR A 48 0.822 1.843 -7.515 1.00 0.00 C ATOM 683 CD2 TYR A 48 -0.225 3.744 -8.518 1.00 0.00 C ATOM 684 CE1 TYR A 48 1.140 1.328 -8.822 1.00 0.00 C ATOM 685 CE2 TYR A 48 0.092 3.229 -9.825 1.00 0.00 C ATOM 686 CZ TYR A 48 0.759 2.046 -9.912 1.00 0.00 C ATOM 687 OH TYR A 48 1.059 1.560 -11.146 1.00 0.00 O ATOM 0 H TYR A 48 -0.855 4.255 -3.830 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.343 3.172 -5.948 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -0.329 4.666 -6.072 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.659 3.417 -5.340 1.00 0.00 H new ATOM 0 HD1 TYR A 48 1.113 1.292 -6.632 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -0.753 4.681 -8.420 1.00 0.00 H new ATOM 0 HE1 TYR A 48 1.669 0.393 -8.934 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.193 3.769 -10.716 1.00 0.00 H new ATOM 0 HH TYR A 48 1.953 1.158 -11.131 1.00 0.00 H new ATOM 696 N ARG A 49 -0.148 1.035 -4.733 1.00 0.00 N ATOM 697 CA ARG A 49 0.151 -0.381 -4.606 1.00 0.00 C ATOM 698 C ARG A 49 -1.052 -1.127 -4.024 1.00 0.00 C ATOM 699 O ARG A 49 -1.228 -2.319 -4.274 1.00 0.00 O ATOM 700 CB ARG A 49 1.367 -0.609 -3.706 1.00 0.00 C ATOM 701 CG ARG A 49 1.598 -2.102 -3.464 1.00 0.00 C ATOM 702 CD ARG A 49 2.184 -2.774 -4.707 1.00 0.00 C ATOM 703 NE ARG A 49 1.981 -4.239 -4.634 1.00 0.00 N ATOM 704 CZ ARG A 49 2.765 -5.144 -5.255 1.00 0.00 C ATOM 705 NH1 ARG A 49 3.815 -4.742 -6.002 1.00 0.00 N ATOM 706 NH2 ARG A 49 2.491 -6.428 -5.121 1.00 0.00 N ATOM 0 H ARG A 49 0.561 1.657 -4.344 1.00 0.00 H new ATOM 0 HA ARG A 49 0.374 -0.763 -5.602 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.252 -0.170 -4.167 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.219 -0.101 -2.753 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.275 -2.237 -2.620 1.00 0.00 H new ATOM 0 HG3 ARG A 49 0.656 -2.581 -3.197 1.00 0.00 H new ATOM 0 HD2 ARG A 49 1.708 -2.377 -5.604 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.248 -2.549 -4.785 1.00 0.00 H new ATOM 0 HE ARG A 49 1.199 -4.586 -4.079 1.00 0.00 H new ATOM 0 HH11 ARG A 49 4.020 -3.748 -6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 49 4.403 -5.433 -6.468 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.696 -6.723 -4.554 1.00 0.00 H new ATOM 0 HH22 ARG A 49 3.074 -7.125 -5.584 1.00 0.00 H new ATOM 716 N TRP A 50 -1.848 -0.396 -3.258 1.00 0.00 N ATOM 717 CA TRP A 50 -3.029 -0.973 -2.640 1.00 0.00 C ATOM 718 C TRP A 50 -4.143 -1.008 -3.688 1.00 0.00 C ATOM 719 O TRP A 50 -4.625 -2.080 -4.051 1.00 0.00 O ATOM 720 CB TRP A 50 -3.419 -0.201 -1.377 1.00 0.00 C ATOM 721 CG TRP A 50 -4.851 -0.461 -0.907 1.00 0.00 C ATOM 722 CD1 TRP A 50 -5.994 -0.020 -1.453 1.00 0.00 C ATOM 723 CD2 TRP A 50 -5.251 -1.247 0.236 1.00 0.00 C ATOM 724 NE1 TRP A 50 -7.095 -0.462 -0.748 1.00 0.00 N ATOM 725 CE2 TRP A 50 -6.629 -1.233 0.311 1.00 0.00 C ATOM 726 CE3 TRP A 50 -4.474 -1.948 1.176 1.00 0.00 C ATOM 727 CZ2 TRP A 50 -7.350 -1.900 1.309 1.00 0.00 C ATOM 728 CZ3 TRP A 50 -5.209 -2.610 2.166 1.00 0.00 C ATOM 729 CH2 TRP A 50 -6.596 -2.604 2.256 1.00 0.00 C ATOM 0 H TRP A 50 -1.698 0.591 -3.051 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.832 -1.993 -2.309 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -2.730 -0.466 -0.575 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -3.297 0.866 -1.563 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -6.046 0.603 -2.334 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -8.071 -0.260 -0.964 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -3.395 -1.973 1.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -8.429 -1.873 1.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.660 -3.165 2.913 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -7.090 -3.140 3.053 1.00 0.00 H new ATOM 739 N LEU A 51 -4.520 0.178 -4.144 1.00 0.00 N ATOM 740 CA LEU A 51 -5.568 0.296 -5.143 1.00 0.00 C ATOM 741 C LEU A 51 -5.137 -0.433 -6.418 1.00 0.00 C ATOM 742 O LEU A 51 -5.931 -0.597 -7.343 1.00 0.00 O ATOM 743 CB LEU A 51 -5.932 1.764 -5.368 1.00 0.00 C ATOM 744 CG LEU A 51 -6.829 2.403 -4.307 1.00 0.00 C ATOM 745 CD1 LEU A 51 -7.032 3.894 -4.584 1.00 0.00 C ATOM 746 CD2 LEU A 51 -8.160 1.656 -4.193 1.00 0.00 C ATOM 0 H LEU A 51 -4.118 1.065 -3.840 1.00 0.00 H new ATOM 0 HA LEU A 51 -6.482 -0.185 -4.794 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.009 2.341 -5.430 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.428 1.851 -6.335 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.328 2.320 -3.343 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.674 4.323 -3.814 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -6.067 4.400 -4.576 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.500 4.022 -5.560 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.779 2.130 -3.432 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.677 1.686 -5.152 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.973 0.619 -3.914 1.00 0.00 H new ATOM 757 N ARG A 52 -3.879 -0.850 -6.425 1.00 0.00 N ATOM 758 CA ARG A 52 -3.332 -1.557 -7.571 1.00 0.00 C ATOM 759 C ARG A 52 -3.229 -3.054 -7.272 1.00 0.00 C ATOM 760 O ARG A 52 -3.633 -3.883 -8.086 1.00 0.00 O ATOM 761 CB ARG A 52 -1.947 -1.020 -7.940 1.00 0.00 C ATOM 762 CG ARG A 52 -2.053 0.336 -8.639 1.00 0.00 C ATOM 763 CD ARG A 52 -3.080 0.290 -9.773 1.00 0.00 C ATOM 764 NE ARG A 52 -2.940 -0.973 -10.531 1.00 0.00 N ATOM 765 CZ ARG A 52 -3.910 -1.501 -11.309 1.00 0.00 C ATOM 766 NH1 ARG A 52 -5.100 -0.877 -11.436 1.00 0.00 N ATOM 767 NH2 ARG A 52 -3.676 -2.635 -11.942 1.00 0.00 N ATOM 0 H ARG A 52 -3.223 -0.712 -5.656 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.007 -1.397 -8.412 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.339 -0.923 -7.040 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.439 -1.731 -8.592 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -2.338 1.100 -7.916 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.079 0.621 -9.037 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -4.088 0.369 -9.366 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -2.937 1.141 -10.439 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.056 -1.477 -10.462 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -5.272 -0.001 -10.943 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -5.828 -1.282 -12.025 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.774 -3.099 -11.840 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -4.398 -3.047 -12.533 1.00 0.00 H new ATOM 777 N VAL A 53 -2.686 -3.355 -6.102 1.00 0.00 N ATOM 778 CA VAL A 53 -2.524 -4.736 -5.685 1.00 0.00 C ATOM 779 C VAL A 53 -3.505 -5.041 -4.551 1.00 0.00 C ATOM 780 O VAL A 53 -4.382 -5.892 -4.697 1.00 0.00 O ATOM 781 CB VAL A 53 -1.067 -5.000 -5.300 1.00 0.00 C ATOM 782 CG1 VAL A 53 -0.860 -6.464 -4.903 1.00 0.00 C ATOM 783 CG2 VAL A 53 -0.119 -4.601 -6.434 1.00 0.00 C ATOM 0 H VAL A 53 -2.352 -2.665 -5.429 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.757 -5.412 -6.508 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.833 -4.382 -4.433 1.00 0.00 H new ATOM 0 HG11 VAL A 53 0.184 -6.624 -4.634 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.495 -6.703 -4.050 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.122 -7.109 -5.742 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.910 -4.799 -6.134 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.355 -5.181 -7.326 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.236 -3.539 -6.650 1.00 0.00 H new ATOM 793 N LEU A 54 -3.326 -4.329 -3.449 1.00 0.00 N ATOM 794 CA LEU A 54 -4.185 -4.512 -2.292 1.00 0.00 C ATOM 795 C LEU A 54 -5.527 -3.822 -2.544 1.00 0.00 C ATOM 796 O LEU A 54 -5.846 -2.823 -1.900 1.00 0.00 O ATOM 797 CB LEU A 54 -3.480 -4.038 -1.019 1.00 0.00 C ATOM 798 CG LEU A 54 -1.966 -4.255 -0.972 1.00 0.00 C ATOM 799 CD1 LEU A 54 -1.388 -3.807 0.373 1.00 0.00 C ATOM 800 CD2 LEU A 54 -1.609 -5.708 -1.292 1.00 0.00 C ATOM 0 H LEU A 54 -2.598 -3.624 -3.333 1.00 0.00 H new ATOM 0 HA LEU A 54 -4.394 -5.571 -2.137 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.679 -2.974 -0.892 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.927 -4.550 -0.167 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.509 -3.634 -1.742 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.311 -3.972 0.379 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -1.593 -2.747 0.522 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.848 -4.382 1.176 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.527 -5.834 -1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.079 -6.367 -0.562 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -1.967 -5.959 -2.291 1.00 0.00 H new ATOM 811 N SER A 55 -6.278 -4.382 -3.482 1.00 0.00 N ATOM 812 CA SER A 55 -7.578 -3.832 -3.826 1.00 0.00 C ATOM 813 C SER A 55 -8.679 -4.834 -3.472 1.00 0.00 C ATOM 814 O SER A 55 -8.654 -5.977 -3.925 1.00 0.00 O ATOM 815 CB SER A 55 -7.647 -3.472 -5.312 1.00 0.00 C ATOM 816 OG SER A 55 -7.509 -2.070 -5.526 1.00 0.00 O ATOM 0 H SER A 55 -6.011 -5.210 -4.014 1.00 0.00 H new ATOM 0 HA SER A 55 -7.727 -2.918 -3.250 1.00 0.00 H new ATOM 0 HB2 SER A 55 -6.860 -4.001 -5.850 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.598 -3.810 -5.724 1.00 0.00 H new ATOM 0 HG SER A 55 -7.730 -1.858 -6.457 1.00 0.00 H new ATOM 821 N GLY A 56 -9.620 -4.368 -2.663 1.00 0.00 N ATOM 822 CA GLY A 56 -10.728 -5.208 -2.242 1.00 0.00 C ATOM 823 C GLY A 56 -11.633 -5.556 -3.425 1.00 0.00 C ATOM 824 O GLY A 56 -11.154 -5.747 -4.542 1.00 0.00 O ATOM 0 H GLY A 56 -9.637 -3.420 -2.288 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -10.344 -6.123 -1.792 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -11.308 -4.694 -1.475 1.00 0.00 H new ATOM 828 N PRO A 57 -12.959 -5.628 -3.134 1.00 0.00 N ATOM 829 CA PRO A 57 -13.935 -5.950 -4.161 1.00 0.00 C ATOM 830 C PRO A 57 -14.170 -4.755 -5.087 1.00 0.00 C ATOM 831 O PRO A 57 -15.287 -4.252 -5.186 1.00 0.00 O ATOM 832 CB PRO A 57 -15.184 -6.366 -3.400 1.00 0.00 C ATOM 833 CG PRO A 57 -15.016 -5.821 -1.992 1.00 0.00 C ATOM 834 CD PRO A 57 -13.562 -5.407 -1.823 1.00 0.00 C ATOM 0 HA PRO A 57 -13.602 -6.750 -4.822 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -16.080 -5.962 -3.871 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -15.291 -7.451 -3.389 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -15.677 -4.969 -1.831 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -15.286 -6.577 -1.255 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -13.480 -4.363 -1.520 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -13.068 -6.001 -1.055 1.00 0.00 H new ATOM 839 N SER A 58 -13.097 -4.336 -5.743 1.00 0.00 N ATOM 840 CA SER A 58 -13.172 -3.210 -6.658 1.00 0.00 C ATOM 841 C SER A 58 -13.594 -1.949 -5.903 1.00 0.00 C ATOM 842 O SER A 58 -14.270 -2.032 -4.878 1.00 0.00 O ATOM 843 CB SER A 58 -14.148 -3.495 -7.803 1.00 0.00 C ATOM 844 OG SER A 58 -13.542 -4.261 -8.841 1.00 0.00 O ATOM 0 H SER A 58 -12.171 -4.756 -5.659 1.00 0.00 H new ATOM 0 HA SER A 58 -12.183 -3.053 -7.089 1.00 0.00 H new ATOM 0 HB2 SER A 58 -15.015 -4.030 -7.416 1.00 0.00 H new ATOM 0 HB3 SER A 58 -14.512 -2.553 -8.213 1.00 0.00 H new ATOM 0 HG SER A 58 -14.196 -4.424 -9.552 1.00 0.00 H new ATOM 849 N SER A 59 -13.178 -0.810 -6.437 1.00 0.00 N ATOM 850 CA SER A 59 -13.504 0.467 -5.826 1.00 0.00 C ATOM 851 C SER A 59 -14.540 1.204 -6.676 1.00 0.00 C ATOM 852 O SER A 59 -14.278 1.537 -7.831 1.00 0.00 O ATOM 853 CB SER A 59 -12.252 1.328 -5.649 1.00 0.00 C ATOM 854 OG SER A 59 -11.756 1.812 -6.894 1.00 0.00 O ATOM 0 H SER A 59 -12.618 -0.745 -7.287 1.00 0.00 H new ATOM 0 HA SER A 59 -13.923 0.277 -4.838 1.00 0.00 H new ATOM 0 HB2 SER A 59 -12.481 2.171 -4.998 1.00 0.00 H new ATOM 0 HB3 SER A 59 -11.477 0.743 -5.153 1.00 0.00 H new ATOM 0 HG SER A 59 -12.462 1.755 -7.572 1.00 0.00 H new ATOM 859 N GLY A 60 -15.696 1.438 -6.072 1.00 0.00 N ATOM 860 CA GLY A 60 -16.773 2.130 -6.760 1.00 0.00 C ATOM 861 C GLY A 60 -17.018 3.512 -6.146 1.00 0.00 C ATOM 862 O GLY A 60 -16.244 3.966 -5.305 1.00 0.00 O ATOM 0 H GLY A 60 -15.910 1.161 -5.114 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -16.526 2.236 -7.816 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -17.686 1.536 -6.704 1.00 0.00 H new TER 866 GLY A 60