USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 352 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 52 THR OG1 : rot 110:sc= 0.694 USER MOD Set 1.2: A 56 THR OG1 : rot 61:sc= 1.33 USER MOD Set 2.1: A 32 THR OG1 : rot -138:sc= 0.278 USER MOD Set 2.2: A 60 LYS NZ :NH3+ -174:sc= 0.194 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 146:sc= 0.437 USER MOD Single : A 22 GLN : amide:sc= -0.0291 X(o=-0.029,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.147 X(o=-0.15,f=-0.0078) USER MOD Single : A 49 THR OG1 : rot 53:sc= 0.0154 USER MOD Single : A 50 CYS SG : rot 180:sc= -0.801 USER MOD Single : A 53 GLN : amide:sc= -0.0107 X(o=-0.011,f=0) USER MOD Single : A 54 LYS NZ :NH3+ -150:sc= -0.179 (180deg=-1.12!) USER MOD Single : A 59 GLN : amide:sc= -0.086 X(o=-0.086,f=0) USER MOD ----------------------------------------------------------------- ATOM 30 N ASP A 3 18.625 -3.047 -6.457 1.00 0.00 N ATOM 31 CA ASP A 3 17.835 -2.494 -5.356 1.00 0.00 C ATOM 32 C ASP A 3 16.874 -1.414 -5.850 1.00 0.00 C ATOM 33 O ASP A 3 17.214 -0.611 -6.720 1.00 0.00 O ATOM 34 CB ASP A 3 18.758 -1.936 -4.264 1.00 0.00 C ATOM 35 CG ASP A 3 18.589 -0.443 -4.052 1.00 0.00 C ATOM 36 OD1 ASP A 3 17.697 -0.051 -3.271 1.00 0.00 O ATOM 37 OD2 ASP A 3 19.350 0.334 -4.665 1.00 0.00 O ATOM 0 HA ASP A 3 17.238 -3.301 -4.932 1.00 0.00 H new ATOM 0 HB2 ASP A 3 18.559 -2.456 -3.327 1.00 0.00 H new ATOM 0 HB3 ASP A 3 19.794 -2.145 -4.530 1.00 0.00 H new ATOM 42 N VAL A 4 15.669 -1.401 -5.289 1.00 0.00 N ATOM 43 CA VAL A 4 14.657 -0.423 -5.668 1.00 0.00 C ATOM 44 C VAL A 4 14.700 0.790 -4.745 1.00 0.00 C ATOM 45 O VAL A 4 14.192 0.746 -3.624 1.00 0.00 O ATOM 46 CB VAL A 4 13.243 -1.033 -5.637 1.00 0.00 C ATOM 47 CG1 VAL A 4 12.229 -0.067 -6.232 1.00 0.00 C ATOM 48 CG2 VAL A 4 13.218 -2.364 -6.374 1.00 0.00 C ATOM 0 H VAL A 4 15.370 -2.058 -4.569 1.00 0.00 H new ATOM 0 HA VAL A 4 14.882 -0.110 -6.688 1.00 0.00 H new ATOM 0 HB VAL A 4 12.970 -1.214 -4.597 1.00 0.00 H new ATOM 0 HG11 VAL A 4 11.236 -0.517 -6.201 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.226 0.858 -5.656 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.497 0.150 -7.266 1.00 0.00 H new ATOM 0 HG21 VAL A 4 12.211 -2.779 -6.341 1.00 0.00 H new ATOM 0 HG22 VAL A 4 13.514 -2.211 -7.412 1.00 0.00 H new ATOM 0 HG23 VAL A 4 13.912 -3.057 -5.898 1.00 0.00 H new ATOM 58 N LYS A 5 15.309 1.872 -5.223 1.00 0.00 N ATOM 59 CA LYS A 5 15.419 3.097 -4.440 1.00 0.00 C ATOM 60 C LYS A 5 14.292 4.066 -4.780 1.00 0.00 C ATOM 61 O LYS A 5 14.352 4.773 -5.787 1.00 0.00 O ATOM 62 CB LYS A 5 16.773 3.767 -4.687 1.00 0.00 C ATOM 63 CG LYS A 5 17.945 3.013 -4.080 1.00 0.00 C ATOM 64 CD LYS A 5 18.670 3.853 -3.040 1.00 0.00 C ATOM 65 CE LYS A 5 18.090 3.645 -1.651 1.00 0.00 C ATOM 66 NZ LYS A 5 18.818 4.434 -0.620 1.00 0.00 N ATOM 0 H LYS A 5 15.734 1.924 -6.149 1.00 0.00 H new ATOM 0 HA LYS A 5 15.339 2.830 -3.386 1.00 0.00 H new ATOM 0 HB2 LYS A 5 16.931 3.863 -5.761 1.00 0.00 H new ATOM 0 HB3 LYS A 5 16.750 4.777 -4.277 1.00 0.00 H new ATOM 0 HG2 LYS A 5 17.587 2.092 -3.620 1.00 0.00 H new ATOM 0 HG3 LYS A 5 18.642 2.726 -4.868 1.00 0.00 H new ATOM 0 HD2 LYS A 5 19.729 3.594 -3.036 1.00 0.00 H new ATOM 0 HD3 LYS A 5 18.601 4.907 -3.310 1.00 0.00 H new ATOM 0 HE2 LYS A 5 17.038 3.931 -1.651 1.00 0.00 H new ATOM 0 HE3 LYS A 5 18.133 2.586 -1.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 18.391 4.264 0.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 19.817 4.144 -0.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 18.756 5.446 -0.850 1.00 0.00 H new ATOM 80 N CYS A 6 13.269 4.098 -3.934 1.00 0.00 N ATOM 81 CA CYS A 6 12.132 4.985 -4.145 1.00 0.00 C ATOM 82 C CYS A 6 12.434 6.382 -3.612 1.00 0.00 C ATOM 83 O CYS A 6 12.769 6.551 -2.440 1.00 0.00 O ATOM 84 CB CYS A 6 10.883 4.422 -3.462 1.00 0.00 C ATOM 85 SG CYS A 6 9.651 3.734 -4.616 1.00 0.00 S ATOM 0 H CYS A 6 13.204 3.520 -3.096 1.00 0.00 H new ATOM 0 HA CYS A 6 11.947 5.054 -5.217 1.00 0.00 H new ATOM 0 HB2 CYS A 6 11.185 3.643 -2.762 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.415 5.213 -2.876 1.00 0.00 H new ATOM 90 N ASP A 7 12.320 7.378 -4.488 1.00 0.00 N ATOM 91 CA ASP A 7 12.582 8.768 -4.119 1.00 0.00 C ATOM 92 C ASP A 7 14.028 8.952 -3.668 1.00 0.00 C ATOM 93 O ASP A 7 14.376 9.973 -3.073 1.00 0.00 O ATOM 94 CB ASP A 7 11.627 9.220 -3.011 1.00 0.00 C ATOM 95 CG ASP A 7 11.229 10.677 -3.146 1.00 0.00 C ATOM 96 OD1 ASP A 7 11.538 11.285 -4.194 1.00 0.00 O ATOM 97 OD2 ASP A 7 10.607 11.211 -2.204 1.00 0.00 O ATOM 0 H ASP A 7 12.047 7.248 -5.462 1.00 0.00 H new ATOM 0 HA ASP A 7 12.415 9.384 -5.002 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.732 8.599 -3.032 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.101 9.064 -2.042 1.00 0.00 H new ATOM 102 N MET A 8 14.865 7.960 -3.958 1.00 0.00 N ATOM 103 CA MET A 8 16.278 8.008 -3.590 1.00 0.00 C ATOM 104 C MET A 8 16.446 8.334 -2.108 1.00 0.00 C ATOM 105 O MET A 8 17.349 9.080 -1.725 1.00 0.00 O ATOM 106 CB MET A 8 17.016 9.043 -4.442 1.00 0.00 C ATOM 107 CG MET A 8 16.551 9.084 -5.888 1.00 0.00 C ATOM 108 SD MET A 8 17.042 10.601 -6.732 1.00 0.00 S ATOM 109 CE MET A 8 16.172 10.419 -8.286 1.00 0.00 C ATOM 0 H MET A 8 14.588 7.110 -4.449 1.00 0.00 H new ATOM 0 HA MET A 8 16.708 7.024 -3.776 1.00 0.00 H new ATOM 0 HB2 MET A 8 16.882 10.029 -3.998 1.00 0.00 H new ATOM 0 HB3 MET A 8 18.084 8.826 -4.419 1.00 0.00 H new ATOM 0 HG2 MET A 8 16.961 8.227 -6.422 1.00 0.00 H new ATOM 0 HG3 MET A 8 15.466 8.990 -5.920 1.00 0.00 H new ATOM 0 HE1 MET A 8 16.376 11.282 -8.920 1.00 0.00 H new ATOM 0 HE2 MET A 8 16.509 9.512 -8.788 1.00 0.00 H new ATOM 0 HE3 MET A 8 15.101 10.352 -8.097 1.00 0.00 H new ATOM 119 N GLU A 9 15.573 7.770 -1.281 1.00 0.00 N ATOM 120 CA GLU A 9 15.623 7.997 0.159 1.00 0.00 C ATOM 121 C GLU A 9 15.337 6.707 0.919 1.00 0.00 C ATOM 122 O GLU A 9 15.743 6.546 2.070 1.00 0.00 O ATOM 123 CB GLU A 9 14.614 9.075 0.561 1.00 0.00 C ATOM 124 CG GLU A 9 14.998 9.830 1.824 1.00 0.00 C ATOM 125 CD GLU A 9 16.443 10.293 1.813 1.00 0.00 C ATOM 126 OE1 GLU A 9 16.749 11.268 1.096 1.00 0.00 O ATOM 127 OE2 GLU A 9 17.268 9.679 2.523 1.00 0.00 O ATOM 0 H GLU A 9 14.821 7.151 -1.584 1.00 0.00 H new ATOM 0 HA GLU A 9 16.627 8.336 0.416 1.00 0.00 H new ATOM 0 HB2 GLU A 9 14.509 9.786 -0.259 1.00 0.00 H new ATOM 0 HB3 GLU A 9 13.639 8.611 0.708 1.00 0.00 H new ATOM 0 HG2 GLU A 9 14.345 10.695 1.938 1.00 0.00 H new ATOM 0 HG3 GLU A 9 14.833 9.189 2.690 1.00 0.00 H new ATOM 134 N VAL A 10 14.635 5.789 0.261 1.00 0.00 N ATOM 135 CA VAL A 10 14.290 4.509 0.864 1.00 0.00 C ATOM 136 C VAL A 10 14.914 3.357 0.081 1.00 0.00 C ATOM 137 O VAL A 10 15.011 3.410 -1.145 1.00 0.00 O ATOM 138 CB VAL A 10 12.762 4.325 0.933 1.00 0.00 C ATOM 139 CG1 VAL A 10 12.402 2.961 1.502 1.00 0.00 C ATOM 140 CG2 VAL A 10 12.136 5.435 1.762 1.00 0.00 C ATOM 0 H VAL A 10 14.294 5.910 -0.693 1.00 0.00 H new ATOM 0 HA VAL A 10 14.688 4.504 1.879 1.00 0.00 H new ATOM 0 HB VAL A 10 12.364 4.380 -0.080 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.318 2.857 1.540 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.819 2.180 0.866 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.811 2.867 2.508 1.00 0.00 H new ATOM 0 HG21 VAL A 10 11.056 5.294 1.803 1.00 0.00 H new ATOM 0 HG22 VAL A 10 12.544 5.409 2.772 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.358 6.400 1.306 1.00 0.00 H new ATOM 150 N SER A 11 15.356 2.325 0.798 1.00 0.00 N ATOM 151 CA SER A 11 15.990 1.174 0.164 1.00 0.00 C ATOM 152 C SER A 11 15.149 -0.091 0.297 1.00 0.00 C ATOM 153 O SER A 11 15.234 -0.804 1.297 1.00 0.00 O ATOM 154 CB SER A 11 17.375 0.940 0.772 1.00 0.00 C ATOM 155 OG SER A 11 17.985 -0.215 0.221 1.00 0.00 O ATOM 0 H SER A 11 15.287 2.264 1.814 1.00 0.00 H new ATOM 0 HA SER A 11 16.084 1.398 -0.899 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.007 1.810 0.592 1.00 0.00 H new ATOM 0 HB3 SER A 11 17.287 0.828 1.853 1.00 0.00 H new ATOM 0 HG SER A 11 18.869 -0.342 0.624 1.00 0.00 H new ATOM 161 N CYS A 12 14.365 -0.380 -0.737 1.00 0.00 N ATOM 162 CA CYS A 12 13.535 -1.580 -0.760 1.00 0.00 C ATOM 163 C CYS A 12 14.045 -2.522 -1.848 1.00 0.00 C ATOM 164 O CYS A 12 13.555 -2.501 -2.978 1.00 0.00 O ATOM 165 CB CYS A 12 12.068 -1.230 -1.020 1.00 0.00 C ATOM 166 SG CYS A 12 11.346 -0.053 0.173 1.00 0.00 S ATOM 0 H CYS A 12 14.287 0.201 -1.571 1.00 0.00 H new ATOM 0 HA CYS A 12 13.598 -2.067 0.213 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.980 -0.811 -2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.481 -2.148 -1.006 1.00 0.00 H new ATOM 171 N PRO A 13 15.055 -3.350 -1.529 1.00 0.00 N ATOM 172 CA PRO A 13 15.649 -4.285 -2.493 1.00 0.00 C ATOM 173 C PRO A 13 14.693 -5.392 -2.922 1.00 0.00 C ATOM 174 O PRO A 13 13.485 -5.306 -2.702 1.00 0.00 O ATOM 175 CB PRO A 13 16.842 -4.869 -1.733 1.00 0.00 C ATOM 176 CG PRO A 13 16.485 -4.715 -0.297 1.00 0.00 C ATOM 177 CD PRO A 13 15.714 -3.430 -0.212 1.00 0.00 C ATOM 0 HA PRO A 13 15.918 -3.783 -3.422 1.00 0.00 H new ATOM 0 HB2 PRO A 13 17.003 -5.916 -1.991 1.00 0.00 H new ATOM 0 HB3 PRO A 13 17.763 -4.337 -1.972 1.00 0.00 H new ATOM 0 HG2 PRO A 13 15.886 -5.556 0.051 1.00 0.00 H new ATOM 0 HG3 PRO A 13 17.377 -4.679 0.328 1.00 0.00 H new ATOM 0 HD2 PRO A 13 14.989 -3.448 0.602 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.369 -2.577 -0.036 1.00 0.00 H new ATOM 185 N ASP A 14 15.252 -6.427 -3.544 1.00 0.00 N ATOM 186 CA ASP A 14 14.466 -7.560 -4.021 1.00 0.00 C ATOM 187 C ASP A 14 13.549 -8.098 -2.929 1.00 0.00 C ATOM 188 O ASP A 14 13.976 -8.314 -1.794 1.00 0.00 O ATOM 189 CB ASP A 14 15.389 -8.673 -4.519 1.00 0.00 C ATOM 190 CG ASP A 14 14.844 -9.368 -5.751 1.00 0.00 C ATOM 191 OD1 ASP A 14 13.645 -9.719 -5.754 1.00 0.00 O ATOM 192 OD2 ASP A 14 15.616 -9.560 -6.715 1.00 0.00 O ATOM 0 H ASP A 14 16.252 -6.504 -3.730 1.00 0.00 H new ATOM 0 HA ASP A 14 13.845 -7.210 -4.846 1.00 0.00 H new ATOM 0 HB2 ASP A 14 16.369 -8.254 -4.745 1.00 0.00 H new ATOM 0 HB3 ASP A 14 15.531 -9.406 -3.725 1.00 0.00 H new ATOM 197 N GLY A 15 12.286 -8.315 -3.283 1.00 0.00 N ATOM 198 CA GLY A 15 11.325 -8.828 -2.327 1.00 0.00 C ATOM 199 C GLY A 15 10.703 -7.737 -1.480 1.00 0.00 C ATOM 200 O GLY A 15 9.879 -8.017 -0.613 1.00 0.00 O ATOM 0 H GLY A 15 11.912 -8.144 -4.216 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.538 -9.362 -2.860 1.00 0.00 H new ATOM 0 HA3 GLY A 15 11.817 -9.551 -1.677 1.00 0.00 H new ATOM 204 N TYR A 16 11.097 -6.490 -1.729 1.00 0.00 N ATOM 205 CA TYR A 16 10.566 -5.360 -0.972 1.00 0.00 C ATOM 206 C TYR A 16 9.786 -4.407 -1.867 1.00 0.00 C ATOM 207 O TYR A 16 10.048 -4.300 -3.064 1.00 0.00 O ATOM 208 CB TYR A 16 11.693 -4.588 -0.287 1.00 0.00 C ATOM 209 CG TYR A 16 12.413 -5.379 0.778 1.00 0.00 C ATOM 210 CD1 TYR A 16 13.467 -6.221 0.453 1.00 0.00 C ATOM 211 CD2 TYR A 16 12.035 -5.283 2.110 1.00 0.00 C ATOM 212 CE1 TYR A 16 14.126 -6.947 1.427 1.00 0.00 C ATOM 213 CE2 TYR A 16 12.687 -6.002 3.090 1.00 0.00 C ATOM 214 CZ TYR A 16 13.732 -6.835 2.745 1.00 0.00 C ATOM 215 OH TYR A 16 14.384 -7.555 3.718 1.00 0.00 O ATOM 0 H TYR A 16 11.778 -6.238 -2.445 1.00 0.00 H new ATOM 0 HA TYR A 16 9.892 -5.769 -0.219 1.00 0.00 H new ATOM 0 HB2 TYR A 16 12.414 -4.271 -1.041 1.00 0.00 H new ATOM 0 HB3 TYR A 16 11.281 -3.684 0.161 1.00 0.00 H new ATOM 0 HD1 TYR A 16 13.777 -6.310 -0.578 1.00 0.00 H new ATOM 0 HD2 TYR A 16 11.216 -4.634 2.384 1.00 0.00 H new ATOM 0 HE1 TYR A 16 14.945 -7.598 1.158 1.00 0.00 H new ATOM 0 HE2 TYR A 16 12.381 -5.914 4.122 1.00 0.00 H new ATOM 0 HH TYR A 16 13.984 -7.361 4.592 1.00 0.00 H new ATOM 225 N THR A 17 8.836 -3.703 -1.263 1.00 0.00 N ATOM 226 CA THR A 17 8.019 -2.733 -1.982 1.00 0.00 C ATOM 227 C THR A 17 8.159 -1.355 -1.348 1.00 0.00 C ATOM 228 O THR A 17 8.111 -1.223 -0.129 1.00 0.00 O ATOM 229 CB THR A 17 6.533 -3.139 -1.985 1.00 0.00 C ATOM 230 OG1 THR A 17 6.369 -4.396 -2.652 1.00 0.00 O ATOM 231 CG2 THR A 17 5.682 -2.080 -2.670 1.00 0.00 C ATOM 0 H THR A 17 8.612 -3.787 -0.271 1.00 0.00 H new ATOM 0 HA THR A 17 8.374 -2.705 -3.012 1.00 0.00 H new ATOM 0 HB THR A 17 6.204 -3.232 -0.950 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.640 -4.897 -2.230 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.637 -2.390 -2.659 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.785 -1.132 -2.141 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.014 -1.958 -3.701 1.00 0.00 H new ATOM 239 N CYS A 18 8.336 -0.327 -2.171 1.00 0.00 N ATOM 240 CA CYS A 18 8.485 1.029 -1.656 1.00 0.00 C ATOM 241 C CYS A 18 7.208 1.834 -1.857 1.00 0.00 C ATOM 242 O CYS A 18 6.893 2.259 -2.969 1.00 0.00 O ATOM 243 CB CYS A 18 9.666 1.735 -2.329 1.00 0.00 C ATOM 244 SG CYS A 18 9.591 1.756 -4.150 1.00 0.00 S ATOM 0 H CYS A 18 8.380 -0.405 -3.187 1.00 0.00 H new ATOM 0 HA CYS A 18 8.681 0.960 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.714 2.762 -1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.590 1.245 -2.021 1.00 0.00 H new ATOM 249 N CYS A 19 6.472 2.038 -0.767 1.00 0.00 N ATOM 250 CA CYS A 19 5.222 2.792 -0.820 1.00 0.00 C ATOM 251 C CYS A 19 5.128 3.785 0.326 1.00 0.00 C ATOM 252 O CYS A 19 5.482 3.472 1.461 1.00 0.00 O ATOM 253 CB CYS A 19 4.021 1.851 -0.761 1.00 0.00 C ATOM 254 SG CYS A 19 2.530 2.516 -1.572 1.00 0.00 S ATOM 0 H CYS A 19 6.718 1.693 0.161 1.00 0.00 H new ATOM 0 HA CYS A 19 5.214 3.337 -1.764 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.288 0.905 -1.231 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.791 1.635 0.282 1.00 0.00 H new ATOM 259 N ARG A 20 4.627 4.976 0.027 1.00 0.00 N ATOM 260 CA ARG A 20 4.466 6.010 1.038 1.00 0.00 C ATOM 261 C ARG A 20 3.660 5.478 2.217 1.00 0.00 C ATOM 262 O ARG A 20 2.937 4.489 2.096 1.00 0.00 O ATOM 263 CB ARG A 20 3.780 7.236 0.435 1.00 0.00 C ATOM 264 CG ARG A 20 4.697 8.069 -0.445 1.00 0.00 C ATOM 265 CD ARG A 20 5.311 9.227 0.324 1.00 0.00 C ATOM 266 NE ARG A 20 5.386 10.441 -0.482 1.00 0.00 N ATOM 267 CZ ARG A 20 4.346 11.234 -0.719 1.00 0.00 C ATOM 268 NH1 ARG A 20 3.155 10.944 -0.208 1.00 0.00 N ATOM 269 NH2 ARG A 20 4.494 12.320 -1.466 1.00 0.00 N ATOM 0 H ARG A 20 4.325 5.249 -0.908 1.00 0.00 H new ATOM 0 HA ARG A 20 5.452 6.303 1.397 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.922 6.910 -0.153 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.396 7.861 1.241 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.489 7.437 -0.846 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.135 8.454 -1.296 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.720 9.422 1.219 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.311 8.951 0.657 1.00 0.00 H new ATOM 0 HE ARG A 20 6.287 10.695 -0.886 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.036 10.111 0.368 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.359 11.555 -0.392 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.407 12.548 -1.860 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.695 12.927 -1.647 1.00 0.00 H new ATOM 283 N LEU A 21 3.790 6.143 3.355 1.00 0.00 N ATOM 284 CA LEU A 21 3.076 5.743 4.562 1.00 0.00 C ATOM 285 C LEU A 21 2.103 6.836 4.965 1.00 0.00 C ATOM 286 O LEU A 21 1.085 6.583 5.610 1.00 0.00 O ATOM 287 CB LEU A 21 4.061 5.472 5.703 1.00 0.00 C ATOM 288 CG LEU A 21 4.519 4.019 5.836 1.00 0.00 C ATOM 289 CD1 LEU A 21 6.013 3.907 5.580 1.00 0.00 C ATOM 290 CD2 LEU A 21 4.171 3.476 7.214 1.00 0.00 C ATOM 0 H LEU A 21 4.384 6.964 3.470 1.00 0.00 H new ATOM 0 HA LEU A 21 2.524 4.826 4.357 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.939 6.102 5.561 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.598 5.778 6.641 1.00 0.00 H new ATOM 0 HG LEU A 21 3.996 3.422 5.089 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.322 2.866 5.679 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.237 4.258 4.573 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.553 4.516 6.305 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.504 2.441 7.292 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.667 4.075 7.977 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.092 3.522 7.361 1.00 0.00 H new ATOM 302 N GLN A 22 2.437 8.051 4.565 1.00 0.00 N ATOM 303 CA GLN A 22 1.624 9.217 4.852 1.00 0.00 C ATOM 304 C GLN A 22 2.172 10.418 4.096 1.00 0.00 C ATOM 305 O GLN A 22 1.420 11.153 3.454 1.00 0.00 O ATOM 306 CB GLN A 22 1.605 9.505 6.354 1.00 0.00 C ATOM 307 CG GLN A 22 0.351 10.227 6.819 1.00 0.00 C ATOM 308 CD GLN A 22 -0.031 9.874 8.243 1.00 0.00 C ATOM 309 OE1 GLN A 22 -1.193 9.592 8.535 1.00 0.00 O ATOM 310 NE2 GLN A 22 0.949 9.890 9.138 1.00 0.00 N ATOM 0 H GLN A 22 3.282 8.256 4.031 1.00 0.00 H new ATOM 0 HA GLN A 22 0.602 9.021 4.529 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.695 8.564 6.897 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.477 10.106 6.611 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.507 11.303 6.745 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.475 9.978 6.153 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.898 10.130 8.851 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.753 9.663 10.113 1.00 0.00 H new ATOM 319 N SER A 23 3.495 10.597 4.176 1.00 0.00 N ATOM 320 CA SER A 23 4.172 11.702 3.502 1.00 0.00 C ATOM 321 C SER A 23 5.626 11.811 3.949 1.00 0.00 C ATOM 322 O SER A 23 6.493 12.218 3.176 1.00 0.00 O ATOM 323 CB SER A 23 3.446 13.008 3.795 1.00 0.00 C ATOM 324 OG SER A 23 3.334 13.809 2.631 1.00 0.00 O ATOM 0 H SER A 23 4.118 9.986 4.704 1.00 0.00 H new ATOM 0 HA SER A 23 4.157 11.506 2.430 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.452 12.794 4.188 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.982 13.559 4.568 1.00 0.00 H new ATOM 0 HG SER A 23 2.862 14.640 2.850 1.00 0.00 H new ATOM 330 N GLY A 24 5.881 11.450 5.204 1.00 0.00 N ATOM 331 CA GLY A 24 7.228 11.516 5.744 1.00 0.00 C ATOM 332 C GLY A 24 8.252 10.852 4.844 1.00 0.00 C ATOM 333 O GLY A 24 9.273 11.452 4.507 1.00 0.00 O ATOM 0 H GLY A 24 5.176 11.112 5.859 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.504 12.560 5.894 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.246 11.038 6.723 1.00 0.00 H new ATOM 337 N ALA A 25 7.976 9.614 4.454 1.00 0.00 N ATOM 338 CA ALA A 25 8.878 8.866 3.585 1.00 0.00 C ATOM 339 C ALA A 25 8.192 7.626 3.026 1.00 0.00 C ATOM 340 O ALA A 25 6.971 7.493 3.103 1.00 0.00 O ATOM 341 CB ALA A 25 10.140 8.480 4.341 1.00 0.00 C ATOM 0 H ALA A 25 7.134 9.106 4.725 1.00 0.00 H new ATOM 0 HA ALA A 25 9.154 9.507 2.747 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.804 7.922 3.680 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.646 9.381 4.688 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.876 7.860 5.197 1.00 0.00 H new ATOM 347 N TRP A 26 8.984 6.720 2.462 1.00 0.00 N ATOM 348 CA TRP A 26 8.448 5.492 1.890 1.00 0.00 C ATOM 349 C TRP A 26 8.765 4.296 2.781 1.00 0.00 C ATOM 350 O TRP A 26 9.716 4.323 3.563 1.00 0.00 O ATOM 351 CB TRP A 26 9.012 5.265 0.485 1.00 0.00 C ATOM 352 CG TRP A 26 8.824 6.440 -0.425 1.00 0.00 C ATOM 353 CD1 TRP A 26 9.546 7.598 -0.425 1.00 0.00 C ATOM 354 CD2 TRP A 26 7.851 6.570 -1.465 1.00 0.00 C ATOM 355 NE1 TRP A 26 9.076 8.444 -1.402 1.00 0.00 N ATOM 356 CE2 TRP A 26 8.037 7.835 -2.053 1.00 0.00 C ATOM 357 CE3 TRP A 26 6.839 5.740 -1.957 1.00 0.00 C ATOM 358 CZ2 TRP A 26 7.247 8.288 -3.109 1.00 0.00 C ATOM 359 CZ3 TRP A 26 6.056 6.191 -3.003 1.00 0.00 C ATOM 360 CH2 TRP A 26 6.264 7.455 -3.567 1.00 0.00 C ATOM 0 H TRP A 26 9.997 6.813 2.389 1.00 0.00 H new ATOM 0 HA TRP A 26 7.365 5.595 1.822 1.00 0.00 H new ATOM 0 HB2 TRP A 26 10.076 5.039 0.560 1.00 0.00 H new ATOM 0 HB3 TRP A 26 8.531 4.392 0.044 1.00 0.00 H new ATOM 0 HD1 TRP A 26 10.365 7.818 0.243 1.00 0.00 H new ATOM 0 HE1 TRP A 26 9.442 9.374 -1.608 1.00 0.00 H new ATOM 0 HE3 TRP A 26 6.672 4.763 -1.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 7.406 9.261 -3.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 5.272 5.558 -3.391 1.00 0.00 H new ATOM 0 HH2 TRP A 26 5.634 7.780 -4.382 1.00 0.00 H new ATOM 371 N GLY A 27 7.959 3.249 2.653 1.00 0.00 N ATOM 372 CA GLY A 27 8.159 2.053 3.447 1.00 0.00 C ATOM 373 C GLY A 27 8.484 0.847 2.593 1.00 0.00 C ATOM 374 O GLY A 27 8.118 0.797 1.417 1.00 0.00 O ATOM 0 H GLY A 27 7.168 3.208 2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.968 2.222 4.157 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.260 1.852 4.030 1.00 0.00 H new ATOM 378 N CYS A 28 9.175 -0.125 3.185 1.00 0.00 N ATOM 379 CA CYS A 28 9.559 -1.341 2.474 1.00 0.00 C ATOM 380 C CYS A 28 8.691 -2.525 2.889 1.00 0.00 C ATOM 381 O CYS A 28 8.713 -2.949 4.044 1.00 0.00 O ATOM 382 CB CYS A 28 11.031 -1.673 2.735 1.00 0.00 C ATOM 383 SG CYS A 28 12.217 -0.535 1.944 1.00 0.00 S ATOM 0 H CYS A 28 9.481 -0.093 4.158 1.00 0.00 H new ATOM 0 HA CYS A 28 9.411 -1.158 1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.206 -1.669 3.811 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.229 -2.686 2.384 1.00 0.00 H new ATOM 388 N CYS A 29 7.940 -3.063 1.932 1.00 0.00 N ATOM 389 CA CYS A 29 7.079 -4.209 2.189 1.00 0.00 C ATOM 390 C CYS A 29 7.722 -5.476 1.621 1.00 0.00 C ATOM 391 O CYS A 29 7.892 -5.602 0.408 1.00 0.00 O ATOM 392 CB CYS A 29 5.698 -3.991 1.562 1.00 0.00 C ATOM 393 SG CYS A 29 4.328 -4.755 2.490 1.00 0.00 S ATOM 0 H CYS A 29 7.912 -2.722 0.971 1.00 0.00 H new ATOM 0 HA CYS A 29 6.955 -4.323 3.266 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.514 -2.920 1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.704 -4.392 0.549 1.00 0.00 H new ATOM 398 N PRO A 30 8.109 -6.421 2.500 1.00 0.00 N ATOM 399 CA PRO A 30 8.761 -7.679 2.098 1.00 0.00 C ATOM 400 C PRO A 30 7.800 -8.677 1.460 1.00 0.00 C ATOM 401 O PRO A 30 7.443 -9.689 2.065 1.00 0.00 O ATOM 402 CB PRO A 30 9.281 -8.227 3.422 1.00 0.00 C ATOM 403 CG PRO A 30 8.289 -7.736 4.406 1.00 0.00 C ATOM 404 CD PRO A 30 7.962 -6.340 3.967 1.00 0.00 C ATOM 0 HA PRO A 30 9.527 -7.512 1.341 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.335 -9.316 3.414 1.00 0.00 H new ATOM 0 HB3 PRO A 30 10.283 -7.860 3.644 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.399 -8.365 4.416 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.698 -7.746 5.416 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.952 -6.050 4.258 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.642 -5.608 4.403 1.00 0.00 H new ATOM 412 N PHE A 31 7.393 -8.384 0.235 1.00 0.00 N ATOM 413 CA PHE A 31 6.479 -9.251 -0.500 1.00 0.00 C ATOM 414 C PHE A 31 6.452 -8.871 -1.981 1.00 0.00 C ATOM 415 O PHE A 31 7.261 -8.062 -2.437 1.00 0.00 O ATOM 416 CB PHE A 31 5.072 -9.163 0.104 1.00 0.00 C ATOM 417 CG PHE A 31 4.225 -8.075 -0.493 1.00 0.00 C ATOM 418 CD1 PHE A 31 4.586 -6.744 -0.355 1.00 0.00 C ATOM 419 CD2 PHE A 31 3.078 -8.386 -1.203 1.00 0.00 C ATOM 420 CE1 PHE A 31 3.815 -5.745 -0.914 1.00 0.00 C ATOM 421 CE2 PHE A 31 2.305 -7.391 -1.765 1.00 0.00 C ATOM 422 CZ PHE A 31 2.674 -6.070 -1.619 1.00 0.00 C ATOM 0 H PHE A 31 7.681 -7.549 -0.275 1.00 0.00 H new ATOM 0 HA PHE A 31 6.831 -10.279 -0.419 1.00 0.00 H new ATOM 0 HB2 PHE A 31 4.568 -10.120 -0.032 1.00 0.00 H new ATOM 0 HB3 PHE A 31 5.157 -8.997 1.178 1.00 0.00 H new ATOM 0 HD1 PHE A 31 5.479 -6.486 0.195 1.00 0.00 H new ATOM 0 HD2 PHE A 31 2.785 -9.419 -1.318 1.00 0.00 H new ATOM 0 HE1 PHE A 31 4.104 -4.711 -0.800 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.413 -7.646 -2.318 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.070 -5.289 -2.057 1.00 0.00 H new ATOM 432 N THR A 32 5.512 -9.450 -2.726 1.00 0.00 N ATOM 433 CA THR A 32 5.374 -9.161 -4.150 1.00 0.00 C ATOM 434 C THR A 32 4.958 -7.706 -4.373 1.00 0.00 C ATOM 435 O THR A 32 5.157 -6.855 -3.506 1.00 0.00 O ATOM 436 CB THR A 32 4.339 -10.093 -4.811 1.00 0.00 C ATOM 437 OG1 THR A 32 4.109 -11.236 -3.981 1.00 0.00 O ATOM 438 CG2 THR A 32 4.817 -10.548 -6.183 1.00 0.00 C ATOM 0 H THR A 32 4.835 -10.122 -2.366 1.00 0.00 H new ATOM 0 HA THR A 32 6.347 -9.331 -4.610 1.00 0.00 H new ATOM 0 HB THR A 32 3.409 -9.537 -4.932 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.060 -12.041 -4.538 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.070 -11.204 -6.629 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.965 -9.679 -6.823 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.759 -11.087 -6.080 1.00 0.00 H new ATOM 446 N GLN A 33 4.384 -7.421 -5.540 1.00 0.00 N ATOM 447 CA GLN A 33 3.951 -6.065 -5.867 1.00 0.00 C ATOM 448 C GLN A 33 2.425 -5.956 -5.872 1.00 0.00 C ATOM 449 O GLN A 33 1.731 -6.841 -5.370 1.00 0.00 O ATOM 450 CB GLN A 33 4.508 -5.653 -7.230 1.00 0.00 C ATOM 451 CG GLN A 33 6.021 -5.770 -7.329 1.00 0.00 C ATOM 452 CD GLN A 33 6.666 -4.505 -7.860 1.00 0.00 C ATOM 453 OE1 GLN A 33 7.647 -4.012 -7.302 1.00 0.00 O ATOM 454 NE2 GLN A 33 6.116 -3.970 -8.945 1.00 0.00 N ATOM 0 H GLN A 33 4.209 -8.109 -6.273 1.00 0.00 H new ATOM 0 HA GLN A 33 4.336 -5.393 -5.100 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.053 -6.273 -8.002 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.217 -4.623 -7.436 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.430 -5.997 -6.345 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.276 -6.606 -7.981 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.304 -4.412 -9.376 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.506 -3.118 -9.347 1.00 0.00 H new ATOM 463 N ALA A 34 1.918 -4.861 -6.443 1.00 0.00 N ATOM 464 CA ALA A 34 0.481 -4.613 -6.528 1.00 0.00 C ATOM 465 C ALA A 34 -0.120 -4.316 -5.157 1.00 0.00 C ATOM 466 O ALA A 34 -0.629 -5.213 -4.483 1.00 0.00 O ATOM 467 CB ALA A 34 -0.230 -5.794 -7.178 1.00 0.00 C ATOM 0 H ALA A 34 2.491 -4.126 -6.857 1.00 0.00 H new ATOM 0 HA ALA A 34 0.336 -3.731 -7.151 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -1.299 -5.590 -7.232 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.162 -5.946 -8.184 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.062 -6.692 -6.584 1.00 0.00 H new ATOM 473 N VAL A 35 -0.065 -3.046 -4.758 1.00 0.00 N ATOM 474 CA VAL A 35 -0.609 -2.614 -3.473 1.00 0.00 C ATOM 475 C VAL A 35 -0.845 -1.109 -3.462 1.00 0.00 C ATOM 476 O VAL A 35 -0.637 -0.434 -4.471 1.00 0.00 O ATOM 477 CB VAL A 35 0.320 -2.985 -2.302 1.00 0.00 C ATOM 478 CG1 VAL A 35 -0.110 -4.306 -1.689 1.00 0.00 C ATOM 479 CG2 VAL A 35 1.770 -3.039 -2.764 1.00 0.00 C ATOM 0 H VAL A 35 0.353 -2.296 -5.309 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.557 -3.135 -3.343 1.00 0.00 H new ATOM 0 HB VAL A 35 0.244 -2.214 -1.536 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.555 -4.557 -0.862 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -1.132 -4.220 -1.320 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.062 -5.090 -2.444 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.410 -3.303 -1.922 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.874 -3.789 -3.548 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.065 -2.064 -3.153 1.00 0.00 H new ATOM 489 N CYS A 36 -1.286 -0.590 -2.319 1.00 0.00 N ATOM 490 CA CYS A 36 -1.558 0.835 -2.181 1.00 0.00 C ATOM 491 C CYS A 36 -2.604 1.273 -3.203 1.00 0.00 C ATOM 492 O CYS A 36 -2.658 2.439 -3.593 1.00 0.00 O ATOM 493 CB CYS A 36 -0.271 1.647 -2.359 1.00 0.00 C ATOM 494 SG CYS A 36 1.138 1.050 -1.365 1.00 0.00 S ATOM 0 H CYS A 36 -1.462 -1.136 -1.476 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.947 1.018 -1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.011 1.633 -3.412 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.471 2.686 -2.096 1.00 0.00 H new ATOM 591 N CYS A 43 0.156 -2.707 2.883 1.00 0.00 N ATOM 592 CA CYS A 43 0.493 -3.343 1.614 1.00 0.00 C ATOM 593 C CYS A 43 0.103 -4.820 1.617 1.00 0.00 C ATOM 594 O CYS A 43 0.701 -5.628 0.905 1.00 0.00 O ATOM 595 CB CYS A 43 1.991 -3.203 1.328 1.00 0.00 C ATOM 596 SG CYS A 43 3.041 -3.218 2.818 1.00 0.00 S ATOM 0 HA CYS A 43 -0.071 -2.839 0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.301 -4.015 0.670 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.161 -2.272 0.787 1.00 0.00 H new ATOM 601 N CYS A 44 -0.905 -5.162 2.419 1.00 0.00 N ATOM 602 CA CYS A 44 -1.387 -6.540 2.517 1.00 0.00 C ATOM 603 C CYS A 44 -0.311 -7.466 3.086 1.00 0.00 C ATOM 604 O CYS A 44 0.874 -7.315 2.787 1.00 0.00 O ATOM 605 CB CYS A 44 -1.842 -7.045 1.147 1.00 0.00 C ATOM 606 SG CYS A 44 -3.366 -6.255 0.538 1.00 0.00 S ATOM 0 H CYS A 44 -1.406 -4.501 3.013 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.237 -6.547 3.200 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.043 -6.876 0.425 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.000 -8.122 1.202 1.00 0.00 H new ATOM 611 N PRO A 45 -0.711 -8.444 3.920 1.00 0.00 N ATOM 612 CA PRO A 45 0.226 -9.393 4.528 1.00 0.00 C ATOM 613 C PRO A 45 1.042 -10.146 3.483 1.00 0.00 C ATOM 614 O PRO A 45 0.694 -10.159 2.302 1.00 0.00 O ATOM 615 CB PRO A 45 -0.681 -10.359 5.299 1.00 0.00 C ATOM 616 CG PRO A 45 -1.941 -9.598 5.528 1.00 0.00 C ATOM 617 CD PRO A 45 -2.103 -8.701 4.335 1.00 0.00 C ATOM 0 HA PRO A 45 0.960 -8.890 5.158 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -0.867 -11.268 4.728 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.225 -10.662 6.242 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -2.792 -10.272 5.628 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.885 -9.017 6.449 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.678 -9.182 3.544 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.624 -7.779 4.592 1.00 0.00 H new ATOM 625 N ALA A 46 2.130 -10.768 3.924 1.00 0.00 N ATOM 626 CA ALA A 46 2.999 -11.517 3.025 1.00 0.00 C ATOM 627 C ALA A 46 2.275 -12.718 2.427 1.00 0.00 C ATOM 628 O ALA A 46 1.794 -13.588 3.152 1.00 0.00 O ATOM 629 CB ALA A 46 4.255 -11.965 3.757 1.00 0.00 C ATOM 0 H ALA A 46 2.431 -10.768 4.899 1.00 0.00 H new ATOM 0 HA ALA A 46 3.284 -10.857 2.206 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.895 -12.523 3.074 1.00 0.00 H new ATOM 0 HB2 ALA A 46 4.793 -11.091 4.125 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.979 -12.602 4.597 1.00 0.00 H new ATOM 635 N GLY A 47 2.205 -12.759 1.099 1.00 0.00 N ATOM 636 CA GLY A 47 1.541 -13.859 0.427 1.00 0.00 C ATOM 637 C GLY A 47 0.285 -13.429 -0.301 1.00 0.00 C ATOM 638 O GLY A 47 -0.169 -14.106 -1.224 1.00 0.00 O ATOM 0 H GLY A 47 2.596 -12.050 0.478 1.00 0.00 H new ATOM 0 HA2 GLY A 47 2.230 -14.313 -0.285 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.287 -14.626 1.159 1.00 0.00 H new ATOM 642 N PHE A 48 -0.287 -12.310 0.125 1.00 0.00 N ATOM 643 CA PHE A 48 -1.508 -11.800 -0.476 1.00 0.00 C ATOM 644 C PHE A 48 -1.277 -10.466 -1.174 1.00 0.00 C ATOM 645 O PHE A 48 -0.316 -9.754 -0.883 1.00 0.00 O ATOM 646 CB PHE A 48 -2.577 -11.645 0.601 1.00 0.00 C ATOM 647 CG PHE A 48 -2.594 -12.785 1.575 1.00 0.00 C ATOM 648 CD1 PHE A 48 -3.310 -13.937 1.301 1.00 0.00 C ATOM 649 CD2 PHE A 48 -1.892 -12.702 2.765 1.00 0.00 C ATOM 650 CE1 PHE A 48 -3.326 -14.987 2.199 1.00 0.00 C ATOM 651 CE2 PHE A 48 -1.902 -13.747 3.666 1.00 0.00 C ATOM 652 CZ PHE A 48 -2.621 -14.892 3.384 1.00 0.00 C ATOM 0 H PHE A 48 0.078 -11.738 0.887 1.00 0.00 H new ATOM 0 HA PHE A 48 -1.840 -12.514 -1.230 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.408 -10.714 1.142 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -3.555 -11.565 0.126 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -3.862 -14.016 0.376 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -1.329 -11.808 2.991 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.889 -15.881 1.975 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.349 -13.670 4.590 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.632 -15.711 4.088 1.00 0.00 H new ATOM 662 N THR A 49 -2.176 -10.136 -2.093 1.00 0.00 N ATOM 663 CA THR A 49 -2.097 -8.887 -2.836 1.00 0.00 C ATOM 664 C THR A 49 -3.452 -8.190 -2.849 1.00 0.00 C ATOM 665 O THR A 49 -4.449 -8.756 -2.395 1.00 0.00 O ATOM 666 CB THR A 49 -1.633 -9.125 -4.288 1.00 0.00 C ATOM 667 OG1 THR A 49 -1.559 -7.879 -4.992 1.00 0.00 O ATOM 668 CG2 THR A 49 -2.582 -10.067 -5.015 1.00 0.00 C ATOM 0 H THR A 49 -2.973 -10.722 -2.342 1.00 0.00 H new ATOM 0 HA THR A 49 -1.364 -8.254 -2.335 1.00 0.00 H new ATOM 0 HB THR A 49 -0.645 -9.584 -4.257 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.013 -7.246 -4.480 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.233 -10.218 -6.036 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.612 -11.025 -4.496 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.582 -9.633 -5.034 1.00 0.00 H new ATOM 676 N CYS A 50 -3.483 -6.966 -3.369 1.00 0.00 N ATOM 677 CA CYS A 50 -4.720 -6.195 -3.438 1.00 0.00 C ATOM 678 C CYS A 50 -5.518 -6.578 -4.680 1.00 0.00 C ATOM 679 O CYS A 50 -5.074 -6.365 -5.808 1.00 0.00 O ATOM 680 CB CYS A 50 -4.406 -4.694 -3.444 1.00 0.00 C ATOM 681 SG CYS A 50 -5.532 -3.686 -4.463 1.00 0.00 S ATOM 0 H CYS A 50 -2.666 -6.487 -3.748 1.00 0.00 H new ATOM 0 HA CYS A 50 -5.323 -6.422 -2.559 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -4.438 -4.326 -2.419 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -3.387 -4.551 -3.803 1.00 0.00 H new ATOM 0 HG CYS A 50 -5.178 -2.437 -4.395 1.00 0.00 H new ATOM 686 N ASP A 51 -6.695 -7.157 -4.459 1.00 0.00 N ATOM 687 CA ASP A 51 -7.555 -7.586 -5.555 1.00 0.00 C ATOM 688 C ASP A 51 -8.804 -6.717 -5.651 1.00 0.00 C ATOM 689 O ASP A 51 -9.101 -5.932 -4.747 1.00 0.00 O ATOM 690 CB ASP A 51 -7.958 -9.050 -5.370 1.00 0.00 C ATOM 691 CG ASP A 51 -6.773 -9.995 -5.451 1.00 0.00 C ATOM 692 OD1 ASP A 51 -5.622 -9.512 -5.398 1.00 0.00 O ATOM 693 OD2 ASP A 51 -6.997 -11.218 -5.566 1.00 0.00 O ATOM 0 H ASP A 51 -7.074 -7.339 -3.530 1.00 0.00 H new ATOM 0 HA ASP A 51 -6.991 -7.480 -6.482 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -8.448 -9.169 -4.404 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -8.688 -9.322 -6.133 1.00 0.00 H new ATOM 698 N THR A 52 -9.529 -6.874 -6.762 1.00 0.00 N ATOM 699 CA THR A 52 -10.755 -6.122 -7.013 1.00 0.00 C ATOM 700 C THR A 52 -10.482 -4.624 -7.110 1.00 0.00 C ATOM 701 O THR A 52 -11.412 -3.816 -7.126 1.00 0.00 O ATOM 702 CB THR A 52 -11.815 -6.375 -5.924 1.00 0.00 C ATOM 703 OG1 THR A 52 -11.475 -7.542 -5.165 1.00 0.00 O ATOM 704 CG2 THR A 52 -13.191 -6.555 -6.545 1.00 0.00 C ATOM 0 H THR A 52 -9.281 -7.524 -7.508 1.00 0.00 H new ATOM 0 HA THR A 52 -11.142 -6.476 -7.968 1.00 0.00 H new ATOM 0 HB THR A 52 -11.838 -5.508 -5.263 1.00 0.00 H new ATOM 0 HG1 THR A 52 -11.196 -7.276 -4.264 1.00 0.00 H new ATOM 0 HG21 THR A 52 -13.925 -6.733 -5.759 1.00 0.00 H new ATOM 0 HG22 THR A 52 -13.462 -5.655 -7.097 1.00 0.00 H new ATOM 0 HG23 THR A 52 -13.175 -7.407 -7.225 1.00 0.00 H new ATOM 712 N GLN A 53 -9.202 -4.263 -7.174 1.00 0.00 N ATOM 713 CA GLN A 53 -8.796 -2.861 -7.271 1.00 0.00 C ATOM 714 C GLN A 53 -9.302 -2.055 -6.078 1.00 0.00 C ATOM 715 O GLN A 53 -9.160 -0.833 -6.037 1.00 0.00 O ATOM 716 CB GLN A 53 -9.313 -2.246 -8.572 1.00 0.00 C ATOM 717 CG GLN A 53 -8.229 -1.578 -9.404 1.00 0.00 C ATOM 718 CD GLN A 53 -7.551 -0.436 -8.672 1.00 0.00 C ATOM 719 OE1 GLN A 53 -8.099 0.662 -8.569 1.00 0.00 O ATOM 720 NE2 GLN A 53 -6.351 -0.688 -8.161 1.00 0.00 N ATOM 0 H GLN A 53 -8.425 -4.924 -7.160 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.706 -2.829 -7.268 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -9.788 -3.025 -9.168 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -10.082 -1.511 -8.336 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -7.481 -2.320 -9.683 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -8.666 -1.203 -10.329 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -5.934 -1.613 -8.270 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -5.846 0.043 -7.660 1.00 0.00 H new ATOM 729 N LYS A 54 -9.889 -2.750 -5.109 1.00 0.00 N ATOM 730 CA LYS A 54 -10.416 -2.108 -3.912 1.00 0.00 C ATOM 731 C LYS A 54 -9.410 -2.206 -2.771 1.00 0.00 C ATOM 732 O LYS A 54 -9.244 -1.266 -1.992 1.00 0.00 O ATOM 733 CB LYS A 54 -11.746 -2.758 -3.509 1.00 0.00 C ATOM 734 CG LYS A 54 -12.086 -2.613 -2.032 1.00 0.00 C ATOM 735 CD LYS A 54 -12.489 -1.188 -1.688 1.00 0.00 C ATOM 736 CE LYS A 54 -13.946 -1.108 -1.261 1.00 0.00 C ATOM 737 NZ LYS A 54 -14.839 -1.860 -2.185 1.00 0.00 N ATOM 0 H LYS A 54 -10.012 -3.762 -5.131 1.00 0.00 H new ATOM 0 HA LYS A 54 -10.592 -1.054 -4.127 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -12.548 -2.316 -4.101 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -11.711 -3.818 -3.760 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -12.898 -3.293 -1.777 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -11.225 -2.904 -1.430 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.853 -0.812 -0.887 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -12.326 -0.544 -2.552 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -14.051 -1.506 -0.252 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -14.257 -0.064 -1.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -15.777 -1.411 -2.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -14.433 -1.853 -3.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -14.932 -2.842 -1.855 1.00 0.00 H new ATOM 751 N GLY A 55 -8.740 -3.349 -2.682 1.00 0.00 N ATOM 752 CA GLY A 55 -7.755 -3.553 -1.638 1.00 0.00 C ATOM 753 C GLY A 55 -7.968 -4.849 -0.883 1.00 0.00 C ATOM 754 O GLY A 55 -7.694 -4.927 0.315 1.00 0.00 O ATOM 0 H GLY A 55 -8.862 -4.139 -3.316 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -6.758 -3.553 -2.079 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -7.794 -2.718 -0.938 1.00 0.00 H new ATOM 758 N THR A 56 -8.452 -5.873 -1.582 1.00 0.00 N ATOM 759 CA THR A 56 -8.691 -7.168 -0.958 1.00 0.00 C ATOM 760 C THR A 56 -7.418 -8.005 -0.947 1.00 0.00 C ATOM 761 O THR A 56 -6.937 -8.430 -1.996 1.00 0.00 O ATOM 762 CB THR A 56 -9.805 -7.947 -1.681 1.00 0.00 C ATOM 763 OG1 THR A 56 -10.449 -7.101 -2.641 1.00 0.00 O ATOM 764 CG2 THR A 56 -10.833 -8.467 -0.687 1.00 0.00 C ATOM 0 H THR A 56 -8.685 -5.830 -2.574 1.00 0.00 H new ATOM 0 HA THR A 56 -9.009 -6.976 0.067 1.00 0.00 H new ATOM 0 HB THR A 56 -9.352 -8.797 -2.191 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.794 -6.805 -3.308 1.00 0.00 H new ATOM 0 HG21 THR A 56 -11.610 -9.014 -1.220 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.346 -9.132 0.026 1.00 0.00 H new ATOM 0 HG23 THR A 56 -11.280 -7.628 -0.154 1.00 0.00 H new ATOM 772 N CYS A 57 -6.872 -8.233 0.244 1.00 0.00 N ATOM 773 CA CYS A 57 -5.646 -9.011 0.384 1.00 0.00 C ATOM 774 C CYS A 57 -5.944 -10.502 0.405 1.00 0.00 C ATOM 775 O CYS A 57 -6.402 -11.041 1.412 1.00 0.00 O ATOM 776 CB CYS A 57 -4.906 -8.609 1.660 1.00 0.00 C ATOM 777 SG CYS A 57 -4.766 -6.809 1.898 1.00 0.00 S ATOM 0 H CYS A 57 -7.258 -7.891 1.124 1.00 0.00 H new ATOM 0 HA CYS A 57 -5.013 -8.800 -0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.422 -9.040 2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.906 -9.041 1.639 1.00 0.00 H new ATOM 782 N GLU A 58 -5.678 -11.166 -0.718 1.00 0.00 N ATOM 783 CA GLU A 58 -5.918 -12.601 -0.828 1.00 0.00 C ATOM 784 C GLU A 58 -4.736 -13.309 -1.480 1.00 0.00 C ATOM 785 O GLU A 58 -3.872 -12.669 -2.076 1.00 0.00 O ATOM 786 CB GLU A 58 -7.195 -12.870 -1.627 1.00 0.00 C ATOM 787 CG GLU A 58 -8.380 -12.026 -1.185 1.00 0.00 C ATOM 788 CD GLU A 58 -9.714 -12.667 -1.518 1.00 0.00 C ATOM 789 OE1 GLU A 58 -9.738 -13.589 -2.359 1.00 0.00 O ATOM 790 OE2 GLU A 58 -10.737 -12.244 -0.937 1.00 0.00 O ATOM 0 H GLU A 58 -5.298 -10.735 -1.560 1.00 0.00 H new ATOM 0 HA GLU A 58 -6.040 -12.997 0.180 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.999 -12.682 -2.683 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -7.456 -13.924 -1.534 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -8.321 -11.859 -0.109 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -8.322 -11.048 -1.663 1.00 0.00 H new ATOM 797 N GLN A 59 -4.702 -14.636 -1.347 1.00 0.00 N ATOM 798 CA GLN A 59 -3.622 -15.441 -1.913 1.00 0.00 C ATOM 799 C GLN A 59 -3.760 -15.546 -3.428 1.00 0.00 C ATOM 800 O GLN A 59 -3.990 -16.628 -3.969 1.00 0.00 O ATOM 801 CB GLN A 59 -3.610 -16.840 -1.289 1.00 0.00 C ATOM 802 CG GLN A 59 -4.996 -17.415 -1.044 1.00 0.00 C ATOM 803 CD GLN A 59 -5.187 -17.886 0.384 1.00 0.00 C ATOM 804 OE1 GLN A 59 -6.167 -17.533 1.040 1.00 0.00 O ATOM 805 NE2 GLN A 59 -4.249 -18.689 0.873 1.00 0.00 N ATOM 0 H GLN A 59 -5.412 -15.175 -0.851 1.00 0.00 H new ATOM 0 HA GLN A 59 -2.678 -14.946 -1.685 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -3.058 -17.515 -1.943 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -3.071 -16.801 -0.343 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -5.746 -16.659 -1.277 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -5.164 -18.250 -1.724 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -3.453 -18.956 0.293 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -4.324 -19.039 1.828 1.00 0.00 H new ATOM 814 N LYS A 60 -3.616 -14.409 -4.098 1.00 0.00 N ATOM 815 CA LYS A 60 -3.721 -14.343 -5.548 1.00 0.00 C ATOM 816 C LYS A 60 -4.974 -15.061 -6.042 1.00 0.00 C ATOM 817 O LYS A 60 -4.923 -16.233 -6.420 1.00 0.00 O ATOM 818 CB LYS A 60 -2.476 -14.944 -6.205 1.00 0.00 C ATOM 819 CG LYS A 60 -1.184 -14.627 -5.470 1.00 0.00 C ATOM 820 CD LYS A 60 -0.546 -13.350 -5.991 1.00 0.00 C ATOM 821 CE LYS A 60 0.895 -13.217 -5.527 1.00 0.00 C ATOM 822 NZ LYS A 60 1.107 -11.987 -4.715 1.00 0.00 N ATOM 0 H LYS A 60 -3.424 -13.512 -3.653 1.00 0.00 H new ATOM 0 HA LYS A 60 -3.796 -13.293 -5.830 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.594 -16.026 -6.264 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -2.402 -14.575 -7.228 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -1.386 -14.525 -4.404 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -0.486 -15.457 -5.584 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -0.580 -13.343 -7.080 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -1.120 -12.489 -5.649 1.00 0.00 H new ATOM 0 HE2 LYS A 60 1.169 -14.092 -4.938 1.00 0.00 H new ATOM 0 HE3 LYS A 60 1.555 -13.197 -6.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 2.120 -11.880 -4.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 0.775 -11.158 -5.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 0.574 -12.062 -3.825 1.00 0.00 H new ATOM 836 N LEU A 61 -6.099 -14.353 -6.034 1.00 0.00 N ATOM 837 CA LEU A 61 -7.364 -14.927 -6.478 1.00 0.00 C ATOM 838 C LEU A 61 -7.991 -14.093 -7.590 1.00 0.00 C ATOM 839 O LEU A 61 -9.005 -14.483 -8.172 1.00 0.00 O ATOM 840 CB LEU A 61 -8.334 -15.038 -5.299 1.00 0.00 C ATOM 841 CG LEU A 61 -8.730 -16.465 -4.917 1.00 0.00 C ATOM 842 CD1 LEU A 61 -7.574 -17.174 -4.230 1.00 0.00 C ATOM 843 CD2 LEU A 61 -9.959 -16.456 -4.019 1.00 0.00 C ATOM 0 H LEU A 61 -6.160 -13.383 -5.726 1.00 0.00 H new ATOM 0 HA LEU A 61 -7.161 -15.922 -6.874 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -7.883 -14.558 -4.431 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -9.238 -14.478 -5.538 1.00 0.00 H new ATOM 0 HG LEU A 61 -8.974 -17.009 -5.829 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -7.874 -18.188 -3.966 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -6.719 -17.213 -4.905 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -7.299 -16.630 -3.327 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -10.226 -17.480 -3.757 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -9.742 -15.894 -3.110 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -10.791 -15.987 -4.545 1.00 0.00 H new ATOM 855 N ALA A 62 -7.386 -12.945 -7.882 1.00 0.00 N ATOM 856 CA ALA A 62 -7.892 -12.062 -8.927 1.00 0.00 C ATOM 857 C ALA A 62 -6.817 -11.093 -9.406 1.00 0.00 C ATOM 858 O ALA A 62 -7.075 -10.242 -10.257 1.00 0.00 O ATOM 859 CB ALA A 62 -9.107 -11.295 -8.424 1.00 0.00 C ATOM 0 H ALA A 62 -6.547 -12.606 -7.411 1.00 0.00 H new ATOM 0 HA ALA A 62 -8.186 -12.680 -9.775 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -9.476 -10.639 -9.213 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -9.890 -11.999 -8.142 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -8.826 -10.697 -7.557 1.00 0.00 H new