USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 426 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 24 TYR OH : rot 30:sc= 0.259 USER MOD Set 1.2: A 26 ASN : amide:sc= 1.09 K(o=1.3,f=-5.1!) USER MOD Set 2.1: A 25 TYR OH : rot 70:sc= 0.728 USER MOD Set 2.2: A 30 LYS NZ :NH3+ 178:sc= 0.918 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0.0858 USER MOD Single : A 13 SER OG : rot 37:sc= 1.23 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -172:sc= 1.24 (180deg=1.06) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0.019 USER MOD Single : A 31 GLN : amide:sc= -0.751 K(o=-0.75,f=-0.072) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -84:sc= 2.15 USER MOD Single : A 40 GLN : amide:sc= -0.302 X(o=-0.3,f=-0.71) USER MOD Single : A 43 ASN : amide:sc=-0.00325 K(o=-0.0032,f=-0.99) USER MOD Single : A 45 ASN : amide:sc= -2.08! C(o=-2.1!,f=-4.6!) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 2.404 -10.928 -4.596 1.00 53.10 N ATOM 59 CA PRO A 4 2.728 -9.923 -5.602 1.00 31.11 C ATOM 60 C PRO A 4 3.929 -9.119 -5.088 1.00 10.43 C ATOM 61 O PRO A 4 3.896 -8.606 -3.958 1.00 1.44 O ATOM 62 CB PRO A 4 1.463 -9.087 -5.734 1.00 72.40 C ATOM 63 CG PRO A 4 0.397 -9.936 -5.132 1.00 53.32 C ATOM 64 CD PRO A 4 1.066 -10.744 -4.051 1.00 52.23 C ATOM 0 HA PRO A 4 3.009 -10.322 -6.577 1.00 31.11 H new ATOM 0 HB2 PRO A 4 1.558 -8.136 -5.210 1.00 72.40 H new ATOM 0 HB3 PRO A 4 1.246 -8.856 -6.777 1.00 72.40 H new ATOM 0 HG2 PRO A 4 -0.404 -9.322 -4.720 1.00 53.32 H new ATOM 0 HG3 PRO A 4 -0.053 -10.586 -5.882 1.00 53.32 H new ATOM 0 HD2 PRO A 4 1.083 -10.216 -3.098 1.00 52.23 H new ATOM 0 HD3 PRO A 4 0.561 -11.695 -3.880 1.00 52.23 H new ATOM 72 N SER A 5 4.967 -8.999 -5.878 1.00 4.42 N ATOM 73 CA SER A 5 6.217 -8.342 -5.512 1.00 72.53 C ATOM 74 C SER A 5 6.033 -6.867 -5.093 1.00 11.50 C ATOM 75 O SER A 5 6.908 -6.277 -4.445 1.00 3.31 O ATOM 76 CB SER A 5 7.147 -8.438 -6.715 1.00 25.31 C ATOM 77 OG SER A 5 7.005 -9.723 -7.343 1.00 74.41 O ATOM 0 H SER A 5 4.974 -9.366 -6.830 1.00 4.42 H new ATOM 0 HA SER A 5 6.632 -8.844 -4.638 1.00 72.53 H new ATOM 0 HB2 SER A 5 6.915 -7.647 -7.429 1.00 25.31 H new ATOM 0 HB3 SER A 5 8.180 -8.290 -6.400 1.00 25.31 H new ATOM 0 HG SER A 5 7.604 -9.777 -8.116 1.00 74.41 H new ATOM 83 N LEU A 6 4.858 -6.309 -5.390 1.00 13.30 N ATOM 84 CA LEU A 6 4.587 -4.900 -5.150 1.00 21.11 C ATOM 85 C LEU A 6 4.285 -4.654 -3.673 1.00 60.40 C ATOM 86 O LEU A 6 4.286 -3.534 -3.199 1.00 72.32 O ATOM 87 CB LEU A 6 3.399 -4.376 -6.000 1.00 14.20 C ATOM 88 CG LEU A 6 3.482 -4.451 -7.544 1.00 2.01 C ATOM 89 CD1 LEU A 6 3.402 -5.888 -8.059 1.00 3.23 C ATOM 90 CD2 LEU A 6 2.377 -3.614 -8.163 1.00 31.54 C ATOM 0 H LEU A 6 4.077 -6.820 -5.800 1.00 13.30 H new ATOM 0 HA LEU A 6 5.485 -4.357 -5.444 1.00 21.11 H new ATOM 0 HB2 LEU A 6 2.509 -4.925 -5.693 1.00 14.20 H new ATOM 0 HB3 LEU A 6 3.239 -3.332 -5.731 1.00 14.20 H new ATOM 0 HG LEU A 6 4.454 -4.054 -7.839 1.00 2.01 H new ATOM 0 HD11 LEU A 6 3.464 -5.889 -9.147 1.00 3.23 H new ATOM 0 HD12 LEU A 6 4.228 -6.468 -7.648 1.00 3.23 H new ATOM 0 HD13 LEU A 6 2.456 -6.333 -7.750 1.00 3.23 H new ATOM 0 HD21 LEU A 6 2.442 -3.672 -9.250 1.00 31.54 H new ATOM 0 HD22 LEU A 6 1.408 -3.992 -7.837 1.00 31.54 H new ATOM 0 HD23 LEU A 6 2.486 -2.576 -7.848 1.00 31.54 H new ATOM 102 N CYS A 7 4.033 -5.730 -2.965 1.00 43.44 N ATOM 103 CA CYS A 7 3.656 -5.681 -1.562 1.00 45.13 C ATOM 104 C CYS A 7 4.873 -5.572 -0.665 1.00 21.23 C ATOM 105 O CYS A 7 4.785 -5.132 0.477 1.00 13.02 O ATOM 106 CB CYS A 7 2.894 -6.954 -1.243 1.00 44.12 C ATOM 107 SG CYS A 7 1.484 -7.227 -2.364 1.00 64.11 S ATOM 0 H CYS A 7 4.083 -6.675 -3.345 1.00 43.44 H new ATOM 0 HA CYS A 7 3.040 -4.800 -1.382 1.00 45.13 H new ATOM 0 HB2 CYS A 7 3.573 -7.805 -1.305 1.00 44.12 H new ATOM 0 HB3 CYS A 7 2.533 -6.909 -0.216 1.00 44.12 H new ATOM 112 N ASP A 8 6.009 -5.949 -1.214 1.00 33.33 N ATOM 113 CA ASP A 8 7.268 -5.969 -0.485 1.00 51.41 C ATOM 114 C ASP A 8 7.936 -4.600 -0.514 1.00 2.04 C ATOM 115 O ASP A 8 8.837 -4.292 0.274 1.00 50.43 O ATOM 116 CB ASP A 8 8.208 -6.992 -1.167 1.00 75.45 C ATOM 117 CG ASP A 8 9.500 -7.246 -0.398 1.00 1.12 C ATOM 118 OD1 ASP A 8 9.510 -8.137 0.488 1.00 11.22 O ATOM 119 OD2 ASP A 8 10.527 -6.595 -0.683 1.00 53.22 O ATOM 0 H ASP A 8 6.089 -6.253 -2.184 1.00 33.33 H new ATOM 0 HA ASP A 8 7.073 -6.240 0.553 1.00 51.41 H new ATOM 0 HB2 ASP A 8 7.676 -7.936 -1.288 1.00 75.45 H new ATOM 0 HB3 ASP A 8 8.455 -6.635 -2.167 1.00 75.45 H new ATOM 124 N LEU A 9 7.414 -3.761 -1.405 1.00 24.30 N ATOM 125 CA LEU A 9 7.871 -2.392 -1.604 1.00 10.40 C ATOM 126 C LEU A 9 7.611 -1.541 -0.366 1.00 65.31 C ATOM 127 O LEU A 9 6.585 -1.709 0.312 1.00 51.32 O ATOM 128 CB LEU A 9 7.119 -1.764 -2.778 1.00 72.32 C ATOM 129 CG LEU A 9 7.370 -2.354 -4.155 1.00 4.40 C ATOM 130 CD1 LEU A 9 6.456 -1.691 -5.167 1.00 14.42 C ATOM 131 CD2 LEU A 9 8.819 -2.149 -4.554 1.00 25.33 C ATOM 0 H LEU A 9 6.644 -4.022 -2.022 1.00 24.30 H new ATOM 0 HA LEU A 9 8.942 -2.424 -1.802 1.00 10.40 H new ATOM 0 HB2 LEU A 9 6.051 -1.831 -2.571 1.00 72.32 H new ATOM 0 HB3 LEU A 9 7.371 -0.704 -2.813 1.00 72.32 H new ATOM 0 HG LEU A 9 7.162 -3.424 -4.128 1.00 4.40 H new ATOM 0 HD11 LEU A 9 6.638 -2.116 -6.154 1.00 14.42 H new ATOM 0 HD12 LEU A 9 5.417 -1.860 -4.885 1.00 14.42 H new ATOM 0 HD13 LEU A 9 6.656 -0.620 -5.191 1.00 14.42 H new ATOM 0 HD21 LEU A 9 8.988 -2.576 -5.543 1.00 25.33 H new ATOM 0 HD22 LEU A 9 9.043 -1.082 -4.576 1.00 25.33 H new ATOM 0 HD23 LEU A 9 9.469 -2.641 -3.830 1.00 25.33 H new ATOM 143 N PRO A 10 8.551 -0.633 -0.048 1.00 61.04 N ATOM 144 CA PRO A 10 8.410 0.312 1.062 1.00 52.13 C ATOM 145 C PRO A 10 7.368 1.379 0.730 1.00 71.24 C ATOM 146 O PRO A 10 7.010 1.595 -0.453 1.00 54.35 O ATOM 147 CB PRO A 10 9.806 0.959 1.161 1.00 42.44 C ATOM 148 CG PRO A 10 10.699 0.095 0.343 1.00 24.10 C ATOM 149 CD PRO A 10 9.838 -0.468 -0.730 1.00 3.43 C ATOM 0 HA PRO A 10 8.086 -0.167 1.986 1.00 52.13 H new ATOM 0 HB2 PRO A 10 9.793 1.981 0.783 1.00 42.44 H new ATOM 0 HB3 PRO A 10 10.145 1.006 2.196 1.00 42.44 H new ATOM 0 HG2 PRO A 10 11.523 0.671 -0.078 1.00 24.10 H new ATOM 0 HG3 PRO A 10 11.140 -0.697 0.948 1.00 24.10 H new ATOM 0 HD2 PRO A 10 9.762 0.205 -1.584 1.00 3.43 H new ATOM 0 HD3 PRO A 10 10.224 -1.416 -1.105 1.00 3.43 H new ATOM 157 N ALA A 11 6.939 2.070 1.768 1.00 74.11 N ATOM 158 CA ALA A 11 6.037 3.180 1.659 1.00 10.03 C ATOM 159 C ALA A 11 6.861 4.348 1.212 1.00 71.43 C ATOM 160 O ALA A 11 7.731 4.828 1.966 1.00 31.34 O ATOM 161 CB ALA A 11 5.470 3.495 3.036 1.00 31.45 C ATOM 0 H ALA A 11 7.219 1.864 2.727 1.00 74.11 H new ATOM 0 HA ALA A 11 5.221 2.965 0.969 1.00 10.03 H new ATOM 0 HB1 ALA A 11 4.783 4.338 2.962 1.00 31.45 H new ATOM 0 HB2 ALA A 11 4.937 2.624 3.418 1.00 31.45 H new ATOM 0 HB3 ALA A 11 6.284 3.748 3.715 1.00 31.45 H new ATOM 167 N ASP A 12 6.602 4.837 0.044 1.00 61.13 N ATOM 168 CA ASP A 12 7.379 5.949 -0.425 1.00 10.32 C ATOM 169 C ASP A 12 6.468 7.144 -0.353 1.00 15.01 C ATOM 170 O ASP A 12 5.346 7.084 -0.847 1.00 53.23 O ATOM 171 CB ASP A 12 7.947 5.746 -1.830 1.00 54.33 C ATOM 172 CG ASP A 12 9.163 6.630 -2.094 1.00 73.32 C ATOM 173 OD1 ASP A 12 9.077 7.870 -1.952 1.00 42.40 O ATOM 174 OD2 ASP A 12 10.245 6.087 -2.448 1.00 54.33 O ATOM 0 H ASP A 12 5.880 4.500 -0.592 1.00 61.13 H new ATOM 0 HA ASP A 12 8.265 6.078 0.197 1.00 10.32 H new ATOM 0 HB2 ASP A 12 8.225 4.700 -1.960 1.00 54.33 H new ATOM 0 HB3 ASP A 12 7.174 5.964 -2.567 1.00 54.33 H new ATOM 179 N SER A 13 6.907 8.198 0.253 1.00 43.23 N ATOM 180 CA SER A 13 6.075 9.321 0.582 1.00 42.44 C ATOM 181 C SER A 13 6.161 10.366 -0.523 1.00 22.43 C ATOM 182 O SER A 13 5.245 11.188 -0.716 1.00 12.54 O ATOM 183 CB SER A 13 6.529 9.892 1.946 1.00 72.31 C ATOM 184 OG SER A 13 5.642 10.871 2.471 1.00 42.20 O ATOM 0 H SER A 13 7.879 8.310 0.543 1.00 43.23 H new ATOM 0 HA SER A 13 5.032 9.015 0.664 1.00 42.44 H new ATOM 0 HB2 SER A 13 6.621 9.075 2.661 1.00 72.31 H new ATOM 0 HB3 SER A 13 7.520 10.332 1.836 1.00 72.31 H new ATOM 0 HG SER A 13 4.718 10.622 2.261 1.00 42.20 H new ATOM 190 N GLY A 14 7.227 10.251 -1.305 1.00 43.41 N ATOM 191 CA GLY A 14 7.541 11.275 -2.271 1.00 33.44 C ATOM 192 C GLY A 14 7.968 12.556 -1.578 1.00 50.24 C ATOM 193 O GLY A 14 7.937 12.643 -0.341 1.00 55.05 O ATOM 0 H GLY A 14 7.877 9.465 -1.284 1.00 43.41 H new ATOM 0 HA2 GLY A 14 8.338 10.929 -2.929 1.00 33.44 H new ATOM 0 HA3 GLY A 14 6.671 11.468 -2.899 1.00 33.44 H new ATOM 197 N SER A 15 8.439 13.516 -2.306 1.00 20.30 N ATOM 198 CA SER A 15 8.760 14.788 -1.709 1.00 42.44 C ATOM 199 C SER A 15 7.913 15.933 -2.304 1.00 54.24 C ATOM 200 O SER A 15 8.376 17.081 -2.420 1.00 25.11 O ATOM 201 CB SER A 15 10.254 15.070 -1.653 1.00 22.42 C ATOM 202 OG SER A 15 10.945 13.991 -1.026 1.00 21.34 O ATOM 0 H SER A 15 8.612 13.453 -3.309 1.00 20.30 H new ATOM 0 HA SER A 15 8.470 14.727 -0.660 1.00 42.44 H new ATOM 0 HB2 SER A 15 10.640 15.219 -2.662 1.00 22.42 H new ATOM 0 HB3 SER A 15 10.435 15.994 -1.103 1.00 22.42 H new ATOM 0 HG SER A 15 11.905 14.188 -1.000 1.00 21.34 H new ATOM 208 N GLY A 16 6.664 15.602 -2.681 1.00 70.13 N ATOM 209 CA GLY A 16 5.775 16.502 -3.392 1.00 31.42 C ATOM 210 C GLY A 16 5.278 17.663 -2.561 1.00 34.32 C ATOM 211 O GLY A 16 5.641 17.805 -1.384 1.00 71.35 O ATOM 0 H GLY A 16 6.251 14.689 -2.492 1.00 70.13 H new ATOM 0 HA2 GLY A 16 6.294 16.892 -4.268 1.00 31.42 H new ATOM 0 HA3 GLY A 16 4.917 15.936 -3.756 1.00 31.42 H new ATOM 215 N THR A 17 4.432 18.474 -3.135 1.00 14.01 N ATOM 216 CA THR A 17 4.008 19.677 -2.484 1.00 0.35 C ATOM 217 C THR A 17 2.626 19.596 -1.823 1.00 11.22 C ATOM 218 O THR A 17 2.216 20.539 -1.140 1.00 44.31 O ATOM 219 CB THR A 17 4.035 20.869 -3.463 1.00 55.10 C ATOM 220 OG1 THR A 17 3.145 20.615 -4.573 1.00 30.24 O ATOM 221 CG2 THR A 17 5.439 21.096 -3.984 1.00 63.40 C ATOM 0 H THR A 17 4.023 18.320 -4.057 1.00 14.01 H new ATOM 0 HA THR A 17 4.727 19.824 -1.678 1.00 0.35 H new ATOM 0 HB THR A 17 3.707 21.761 -2.930 1.00 55.10 H new ATOM 0 HG1 THR A 17 3.166 21.376 -5.190 1.00 30.24 H new ATOM 0 HG21 THR A 17 5.439 21.941 -4.673 1.00 63.40 H new ATOM 0 HG22 THR A 17 6.107 21.309 -3.149 1.00 63.40 H new ATOM 0 HG23 THR A 17 5.783 20.202 -4.505 1.00 63.40 H new ATOM 229 N LYS A 18 1.878 18.512 -2.029 1.00 31.21 N ATOM 230 CA LYS A 18 0.508 18.333 -1.562 1.00 60.54 C ATOM 231 C LYS A 18 0.523 17.276 -0.443 1.00 21.14 C ATOM 232 O LYS A 18 1.529 16.592 -0.259 1.00 13.05 O ATOM 233 CB LYS A 18 -0.349 17.790 -2.740 1.00 71.55 C ATOM 234 CG LYS A 18 -1.848 17.663 -2.452 1.00 64.04 C ATOM 235 CD LYS A 18 -2.549 16.764 -3.460 1.00 0.23 C ATOM 236 CE LYS A 18 -4.050 16.714 -3.200 1.00 74.31 C ATOM 237 NZ LYS A 18 -4.745 15.734 -4.065 1.00 10.42 N ATOM 0 H LYS A 18 2.226 17.705 -2.546 1.00 31.21 H new ATOM 0 HA LYS A 18 0.097 19.275 -1.200 1.00 60.54 H new ATOM 0 HB2 LYS A 18 -0.215 18.447 -3.599 1.00 71.55 H new ATOM 0 HB3 LYS A 18 0.034 16.810 -3.025 1.00 71.55 H new ATOM 0 HG2 LYS A 18 -1.991 17.263 -1.448 1.00 64.04 H new ATOM 0 HG3 LYS A 18 -2.305 18.652 -2.469 1.00 64.04 H new ATOM 0 HD2 LYS A 18 -2.364 17.131 -4.470 1.00 0.23 H new ATOM 0 HD3 LYS A 18 -2.134 15.758 -3.405 1.00 0.23 H new ATOM 0 HE2 LYS A 18 -4.226 16.459 -2.155 1.00 74.31 H new ATOM 0 HE3 LYS A 18 -4.476 17.704 -3.363 1.00 74.31 H new ATOM 0 HZ1 LYS A 18 -5.773 15.834 -3.946 1.00 10.42 H new ATOM 0 HZ2 LYS A 18 -4.493 15.908 -5.059 1.00 10.42 H new ATOM 0 HZ3 LYS A 18 -4.458 14.771 -3.798 1.00 10.42 H new ATOM 251 N ALA A 19 -0.567 17.159 0.291 1.00 1.23 N ATOM 252 CA ALA A 19 -0.744 16.119 1.280 1.00 32.12 C ATOM 253 C ALA A 19 -1.892 15.240 0.828 1.00 44.30 C ATOM 254 O ALA A 19 -2.985 15.740 0.512 1.00 44.52 O ATOM 255 CB ALA A 19 -1.018 16.699 2.660 1.00 50.24 C ATOM 0 H ALA A 19 -1.363 17.792 0.214 1.00 1.23 H new ATOM 0 HA ALA A 19 0.172 15.535 1.365 1.00 32.12 H new ATOM 0 HB1 ALA A 19 -1.146 15.888 3.377 1.00 50.24 H new ATOM 0 HB2 ALA A 19 -0.179 17.324 2.965 1.00 50.24 H new ATOM 0 HB3 ALA A 19 -1.926 17.301 2.628 1.00 50.24 H new ATOM 261 N GLU A 20 -1.652 13.965 0.773 1.00 33.14 N ATOM 262 CA GLU A 20 -2.625 13.028 0.268 1.00 65.34 C ATOM 263 C GLU A 20 -2.514 11.728 1.068 1.00 0.35 C ATOM 264 O GLU A 20 -1.429 11.154 1.244 1.00 74.43 O ATOM 265 CB GLU A 20 -2.317 12.788 -1.230 1.00 62.34 C ATOM 266 CG GLU A 20 -3.203 11.814 -1.983 1.00 65.23 C ATOM 267 CD GLU A 20 -4.588 12.326 -2.195 1.00 23.32 C ATOM 268 OE1 GLU A 20 -4.751 13.377 -2.833 1.00 3.33 O ATOM 269 OE2 GLU A 20 -5.549 11.655 -1.773 1.00 70.24 O ATOM 0 H GLU A 20 -0.776 13.538 1.076 1.00 33.14 H new ATOM 0 HA GLU A 20 -3.641 13.409 0.370 1.00 65.34 H new ATOM 0 HB2 GLU A 20 -2.365 13.750 -1.741 1.00 62.34 H new ATOM 0 HB3 GLU A 20 -1.288 12.436 -1.309 1.00 62.34 H new ATOM 0 HG2 GLU A 20 -2.751 11.594 -2.950 1.00 65.23 H new ATOM 0 HG3 GLU A 20 -3.250 10.874 -1.432 1.00 65.23 H new ATOM 276 N LYS A 21 -3.635 11.313 1.577 1.00 73.13 N ATOM 277 CA LYS A 21 -3.722 10.212 2.501 1.00 75.31 C ATOM 278 C LYS A 21 -3.911 8.924 1.772 1.00 70.31 C ATOM 279 O LYS A 21 -4.967 8.695 1.195 1.00 42.13 O ATOM 280 CB LYS A 21 -4.918 10.440 3.441 1.00 32.41 C ATOM 281 CG LYS A 21 -5.185 9.305 4.425 1.00 32.44 C ATOM 282 CD LYS A 21 -6.487 9.510 5.189 1.00 33.31 C ATOM 283 CE LYS A 21 -7.683 9.434 4.255 1.00 31.41 C ATOM 284 NZ LYS A 21 -8.963 9.625 4.961 1.00 71.11 N ATOM 0 H LYS A 21 -4.537 11.737 1.359 1.00 73.13 H new ATOM 0 HA LYS A 21 -2.795 10.158 3.071 1.00 75.31 H new ATOM 0 HB2 LYS A 21 -4.749 11.358 4.004 1.00 32.41 H new ATOM 0 HB3 LYS A 21 -5.812 10.596 2.837 1.00 32.41 H new ATOM 0 HG2 LYS A 21 -5.226 8.359 3.885 1.00 32.44 H new ATOM 0 HG3 LYS A 21 -4.357 9.234 5.131 1.00 32.44 H new ATOM 0 HD2 LYS A 21 -6.580 8.752 5.967 1.00 33.31 H new ATOM 0 HD3 LYS A 21 -6.472 10.479 5.688 1.00 33.31 H new ATOM 0 HE2 LYS A 21 -7.583 10.193 3.479 1.00 31.41 H new ATOM 0 HE3 LYS A 21 -7.688 8.466 3.755 1.00 31.41 H new ATOM 0 HZ1 LYS A 21 -9.747 9.564 4.281 1.00 71.11 H new ATOM 0 HZ2 LYS A 21 -9.074 8.886 5.684 1.00 71.11 H new ATOM 0 HZ3 LYS A 21 -8.972 10.560 5.417 1.00 71.11 H new ATOM 298 N ARG A 22 -2.912 8.093 1.741 1.00 14.44 N ATOM 299 CA ARG A 22 -3.070 6.848 1.069 1.00 75.10 C ATOM 300 C ARG A 22 -2.743 5.649 1.932 1.00 0.45 C ATOM 301 O ARG A 22 -2.444 5.868 3.123 1.00 32.52 O ATOM 302 CB ARG A 22 -2.170 6.837 -0.172 1.00 41.52 C ATOM 303 CG ARG A 22 -2.590 7.826 -1.241 1.00 34.40 C ATOM 304 CD ARG A 22 -3.986 7.505 -1.731 1.00 73.22 C ATOM 305 NE ARG A 22 -4.443 8.411 -2.778 1.00 54.02 N ATOM 306 CZ ARG A 22 -4.492 8.081 -4.066 1.00 61.01 C ATOM 307 NH1 ARG A 22 -3.891 6.964 -4.480 1.00 5.50 N ATOM 308 NH2 ARG A 22 -5.100 8.875 -4.941 1.00 42.55 N ATOM 0 H ARG A 22 -1.998 8.253 2.165 1.00 14.44 H new ATOM 0 HA ARG A 22 -4.123 6.762 0.801 1.00 75.10 H new ATOM 0 HB2 ARG A 22 -1.146 7.057 0.131 1.00 41.52 H new ATOM 0 HB3 ARG A 22 -2.168 5.834 -0.599 1.00 41.52 H new ATOM 0 HG2 ARG A 22 -2.561 8.839 -0.841 1.00 34.40 H new ATOM 0 HG3 ARG A 22 -1.888 7.792 -2.074 1.00 34.40 H new ATOM 0 HD2 ARG A 22 -4.007 6.482 -2.108 1.00 73.22 H new ATOM 0 HD3 ARG A 22 -4.679 7.549 -0.891 1.00 73.22 H new ATOM 0 HE ARG A 22 -4.741 9.348 -2.508 1.00 54.02 H new ATOM 0 HH11 ARG A 22 -3.399 6.371 -3.811 1.00 5.50 H new ATOM 0 HH12 ARG A 22 -3.923 6.703 -5.465 1.00 5.50 H new ATOM 0 HH21 ARG A 22 -5.533 9.744 -4.627 1.00 42.55 H new ATOM 0 HH22 ARG A 22 -5.134 8.616 -5.927 1.00 42.55 H new ATOM 322 N ILE A 23 -2.752 4.444 1.466 1.00 33.32 N ATOM 323 CA ILE A 23 -2.506 3.324 2.334 1.00 34.01 C ATOM 324 C ILE A 23 -1.566 2.345 1.665 1.00 41.51 C ATOM 325 O ILE A 23 -1.643 2.126 0.455 1.00 3.22 O ATOM 326 CB ILE A 23 -3.858 2.651 2.795 1.00 63.42 C ATOM 327 CG1 ILE A 23 -3.622 1.499 3.776 1.00 70.22 C ATOM 328 CG2 ILE A 23 -4.704 2.188 1.613 1.00 11.11 C ATOM 329 CD1 ILE A 23 -4.896 0.894 4.325 1.00 43.32 C ATOM 0 H ILE A 23 -2.926 4.202 0.490 1.00 33.32 H new ATOM 0 HA ILE A 23 -2.017 3.678 3.241 1.00 34.01 H new ATOM 0 HB ILE A 23 -4.418 3.425 3.319 1.00 63.42 H new ATOM 0 HG12 ILE A 23 -3.047 0.720 3.276 1.00 70.22 H new ATOM 0 HG13 ILE A 23 -3.015 1.860 4.606 1.00 70.22 H new ATOM 0 HG21 ILE A 23 -5.623 1.732 1.980 1.00 11.11 H new ATOM 0 HG22 ILE A 23 -4.949 3.044 0.984 1.00 11.11 H new ATOM 0 HG23 ILE A 23 -4.144 1.457 1.029 1.00 11.11 H new ATOM 0 HD11 ILE A 23 -4.648 0.085 5.012 1.00 43.32 H new ATOM 0 HD12 ILE A 23 -5.463 1.659 4.855 1.00 43.32 H new ATOM 0 HD13 ILE A 23 -5.496 0.502 3.504 1.00 43.32 H new ATOM 341 N TYR A 24 -0.668 1.792 2.428 1.00 52.01 N ATOM 342 CA TYR A 24 0.293 0.885 1.894 1.00 61.51 C ATOM 343 C TYR A 24 0.238 -0.387 2.707 1.00 3.31 C ATOM 344 O TYR A 24 -0.111 -0.362 3.904 1.00 63.54 O ATOM 345 CB TYR A 24 1.721 1.484 1.954 1.00 33.11 C ATOM 346 CG TYR A 24 2.312 1.684 3.339 1.00 64.12 C ATOM 347 CD1 TYR A 24 2.015 2.783 4.119 1.00 32.15 C ATOM 348 CD2 TYR A 24 3.194 0.753 3.848 1.00 13.22 C ATOM 349 CE1 TYR A 24 2.574 2.947 5.366 1.00 3.01 C ATOM 350 CE2 TYR A 24 3.753 0.907 5.085 1.00 13.12 C ATOM 351 CZ TYR A 24 3.444 2.000 5.840 1.00 41.02 C ATOM 352 OH TYR A 24 4.006 2.142 7.083 1.00 21.51 O ATOM 0 H TYR A 24 -0.585 1.959 3.431 1.00 52.01 H new ATOM 0 HA TYR A 24 0.061 0.686 0.848 1.00 61.51 H new ATOM 0 HB2 TYR A 24 2.388 0.834 1.389 1.00 33.11 H new ATOM 0 HB3 TYR A 24 1.709 2.448 1.445 1.00 33.11 H new ATOM 0 HD1 TYR A 24 1.330 3.529 3.744 1.00 32.15 H new ATOM 0 HD2 TYR A 24 3.447 -0.115 3.257 1.00 13.22 H new ATOM 0 HE1 TYR A 24 2.330 3.812 5.964 1.00 3.01 H new ATOM 0 HE2 TYR A 24 4.439 0.164 5.465 1.00 13.12 H new ATOM 0 HH TYR A 24 3.390 2.633 7.666 1.00 21.51 H new ATOM 362 N TYR A 25 0.495 -1.486 2.066 1.00 13.22 N ATOM 363 CA TYR A 25 0.552 -2.722 2.769 1.00 4.54 C ATOM 364 C TYR A 25 1.881 -2.807 3.507 1.00 43.21 C ATOM 365 O TYR A 25 2.906 -3.096 2.878 1.00 71.10 O ATOM 366 CB TYR A 25 0.525 -3.843 1.703 1.00 20.32 C ATOM 367 CG TYR A 25 0.409 -5.243 2.275 1.00 3.31 C ATOM 368 CD1 TYR A 25 -0.805 -5.672 2.783 1.00 13.32 C ATOM 369 CD2 TYR A 25 1.480 -6.133 2.292 1.00 41.45 C ATOM 370 CE1 TYR A 25 -0.966 -6.935 3.292 1.00 53.54 C ATOM 371 CE2 TYR A 25 1.325 -7.417 2.796 1.00 24.51 C ATOM 372 CZ TYR A 25 0.093 -7.809 3.295 1.00 12.04 C ATOM 373 OH TYR A 25 -0.092 -9.087 3.782 1.00 51.43 O ATOM 0 H TYR A 25 0.667 -1.548 1.063 1.00 13.22 H new ATOM 0 HA TYR A 25 -0.273 -2.811 3.476 1.00 4.54 H new ATOM 0 HB2 TYR A 25 -0.313 -3.668 1.029 1.00 20.32 H new ATOM 0 HB3 TYR A 25 1.434 -3.781 1.104 1.00 20.32 H new ATOM 0 HD1 TYR A 25 -1.646 -4.995 2.778 1.00 13.32 H new ATOM 0 HD2 TYR A 25 2.441 -5.821 1.909 1.00 41.45 H new ATOM 0 HE1 TYR A 25 -1.922 -7.241 3.689 1.00 53.54 H new ATOM 0 HE2 TYR A 25 2.158 -8.105 2.799 1.00 24.51 H new ATOM 0 HH TYR A 25 -0.660 -9.593 3.165 1.00 51.43 H new ATOM 383 N ASN A 26 1.903 -2.489 4.798 1.00 4.21 N ATOM 384 CA ASN A 26 3.156 -2.545 5.555 1.00 11.10 C ATOM 385 C ASN A 26 3.603 -3.979 5.655 1.00 32.11 C ATOM 386 O ASN A 26 2.916 -4.842 6.210 1.00 21.20 O ATOM 387 CB ASN A 26 3.056 -1.923 6.961 1.00 52.11 C ATOM 388 CG ASN A 26 4.424 -1.810 7.657 1.00 12.54 C ATOM 389 OD1 ASN A 26 4.905 -2.762 8.270 1.00 61.55 O ATOM 390 ND2 ASN A 26 5.031 -0.643 7.621 1.00 53.12 N ATOM 0 H ASN A 26 1.088 -2.195 5.336 1.00 4.21 H new ATOM 0 HA ASN A 26 3.887 -1.946 5.013 1.00 11.10 H new ATOM 0 HB2 ASN A 26 2.608 -0.932 6.885 1.00 52.11 H new ATOM 0 HB3 ASN A 26 2.389 -2.528 7.575 1.00 52.11 H new ATOM 0 HD21 ASN A 26 5.918 -0.514 8.107 1.00 53.12 H new ATOM 0 HD22 ASN A 26 4.614 0.133 7.107 1.00 53.12 H new ATOM 397 N SER A 27 4.753 -4.187 5.116 1.00 23.05 N ATOM 398 CA SER A 27 5.245 -5.517 4.967 1.00 71.54 C ATOM 399 C SER A 27 5.712 -6.158 6.268 1.00 1.03 C ATOM 400 O SER A 27 5.380 -7.308 6.543 1.00 32.40 O ATOM 401 CB SER A 27 6.245 -5.625 3.808 1.00 20.31 C ATOM 402 OG SER A 27 7.142 -4.520 3.800 1.00 72.04 O ATOM 0 H SER A 27 5.373 -3.455 4.770 1.00 23.05 H new ATOM 0 HA SER A 27 4.391 -6.132 4.684 1.00 71.54 H new ATOM 0 HB2 SER A 27 6.808 -6.554 3.895 1.00 20.31 H new ATOM 0 HB3 SER A 27 5.706 -5.667 2.861 1.00 20.31 H new ATOM 0 HG SER A 27 7.770 -4.614 3.053 1.00 72.04 H new ATOM 408 N ALA A 28 6.404 -5.411 7.107 1.00 60.21 N ATOM 409 CA ALA A 28 6.947 -5.952 8.335 1.00 4.41 C ATOM 410 C ALA A 28 5.832 -6.200 9.365 1.00 30.33 C ATOM 411 O ALA A 28 5.832 -7.203 10.080 1.00 72.21 O ATOM 412 CB ALA A 28 7.981 -4.994 8.902 1.00 5.34 C ATOM 0 H ALA A 28 6.603 -4.422 6.958 1.00 60.21 H new ATOM 0 HA ALA A 28 7.423 -6.908 8.114 1.00 4.41 H new ATOM 0 HB1 ALA A 28 8.388 -5.404 9.826 1.00 5.34 H new ATOM 0 HB2 ALA A 28 8.786 -4.858 8.180 1.00 5.34 H new ATOM 0 HB3 ALA A 28 7.512 -4.032 9.107 1.00 5.34 H new ATOM 418 N ARG A 29 4.878 -5.270 9.419 1.00 50.03 N ATOM 419 CA ARG A 29 3.735 -5.396 10.347 1.00 14.15 C ATOM 420 C ARG A 29 2.717 -6.389 9.807 1.00 44.34 C ATOM 421 O ARG A 29 1.827 -6.824 10.534 1.00 72.21 O ATOM 422 CB ARG A 29 3.052 -4.066 10.678 1.00 73.25 C ATOM 423 CG ARG A 29 3.937 -3.039 11.356 1.00 0.42 C ATOM 424 CD ARG A 29 4.589 -3.579 12.623 1.00 42.00 C ATOM 425 NE ARG A 29 5.320 -2.525 13.336 1.00 74.52 N ATOM 426 CZ ARG A 29 6.599 -2.593 13.739 1.00 32.30 C ATOM 427 NH1 ARG A 29 7.341 -3.675 13.498 1.00 34.13 N ATOM 428 NH2 ARG A 29 7.136 -1.557 14.358 1.00 14.40 N ATOM 0 H ARG A 29 4.866 -4.429 8.842 1.00 50.03 H new ATOM 0 HA ARG A 29 4.153 -5.764 11.284 1.00 14.15 H new ATOM 0 HB2 ARG A 29 2.664 -3.635 9.755 1.00 73.25 H new ATOM 0 HB3 ARG A 29 2.195 -4.266 11.322 1.00 73.25 H new ATOM 0 HG2 ARG A 29 4.712 -2.716 10.661 1.00 0.42 H new ATOM 0 HG3 ARG A 29 3.344 -2.159 11.603 1.00 0.42 H new ATOM 0 HD2 ARG A 29 3.825 -4.001 13.276 1.00 42.00 H new ATOM 0 HD3 ARG A 29 5.272 -4.389 12.367 1.00 42.00 H new ATOM 0 HE ARG A 29 4.812 -1.665 13.544 1.00 74.52 H new ATOM 0 HH11 ARG A 29 6.938 -4.469 13.000 1.00 34.13 H new ATOM 0 HH12 ARG A 29 8.311 -3.708 13.812 1.00 34.13 H new ATOM 0 HH21 ARG A 29 6.580 -0.718 14.525 1.00 14.40 H new ATOM 0 HH22 ARG A 29 8.107 -1.596 14.669 1.00 14.40 H new ATOM 442 N LYS A 30 2.871 -6.735 8.513 1.00 54.43 N ATOM 443 CA LYS A 30 1.924 -7.602 7.780 1.00 13.44 C ATOM 444 C LYS A 30 0.490 -6.968 7.787 1.00 42.14 C ATOM 445 O LYS A 30 -0.524 -7.648 7.650 1.00 55.14 O ATOM 446 CB LYS A 30 1.959 -9.025 8.442 1.00 71.42 C ATOM 447 CG LYS A 30 1.104 -10.115 7.812 1.00 5.53 C ATOM 448 CD LYS A 30 1.477 -10.367 6.375 1.00 63.00 C ATOM 449 CE LYS A 30 0.643 -11.486 5.801 1.00 23.23 C ATOM 450 NZ LYS A 30 0.896 -11.677 4.364 1.00 53.31 N ATOM 0 H LYS A 30 3.657 -6.421 7.945 1.00 54.43 H new ATOM 0 HA LYS A 30 2.210 -7.698 6.733 1.00 13.44 H new ATOM 0 HB2 LYS A 30 2.993 -9.369 8.445 1.00 71.42 H new ATOM 0 HB3 LYS A 30 1.655 -8.919 9.483 1.00 71.42 H new ATOM 0 HG2 LYS A 30 1.215 -11.037 8.382 1.00 5.53 H new ATOM 0 HG3 LYS A 30 0.054 -9.830 7.869 1.00 5.53 H new ATOM 0 HD2 LYS A 30 1.330 -9.459 5.790 1.00 63.00 H new ATOM 0 HD3 LYS A 30 2.535 -10.622 6.307 1.00 63.00 H new ATOM 0 HE2 LYS A 30 0.861 -12.411 6.334 1.00 23.23 H new ATOM 0 HE3 LYS A 30 -0.414 -11.269 5.958 1.00 23.23 H new ATOM 0 HZ1 LYS A 30 0.329 -12.476 4.015 1.00 53.31 H new ATOM 0 HZ2 LYS A 30 0.632 -10.814 3.847 1.00 53.31 H new ATOM 0 HZ3 LYS A 30 1.905 -11.876 4.213 1.00 53.31 H new ATOM 464 N GLN A 31 0.433 -5.651 7.901 1.00 31.14 N ATOM 465 CA GLN A 31 -0.793 -4.873 8.068 1.00 33.14 C ATOM 466 C GLN A 31 -0.812 -3.587 7.267 1.00 12.20 C ATOM 467 O GLN A 31 0.199 -2.919 7.122 1.00 54.35 O ATOM 468 CB GLN A 31 -0.971 -4.513 9.555 1.00 1.04 C ATOM 469 CG GLN A 31 -1.263 -5.698 10.464 1.00 55.23 C ATOM 470 CD GLN A 31 -2.556 -6.417 10.103 1.00 3.52 C ATOM 471 OE1 GLN A 31 -2.676 -7.629 10.290 1.00 61.53 O ATOM 472 NE2 GLN A 31 -3.543 -5.690 9.644 1.00 40.23 N ATOM 0 H GLN A 31 1.270 -5.068 7.879 1.00 31.14 H new ATOM 0 HA GLN A 31 -1.604 -5.501 7.700 1.00 33.14 H new ATOM 0 HB2 GLN A 31 -0.066 -4.017 9.906 1.00 1.04 H new ATOM 0 HB3 GLN A 31 -1.784 -3.793 9.646 1.00 1.04 H new ATOM 0 HG2 GLN A 31 -0.434 -6.403 10.411 1.00 55.23 H new ATOM 0 HG3 GLN A 31 -1.321 -5.352 11.496 1.00 55.23 H new ATOM 0 HE21 GLN A 31 -3.414 -4.689 9.499 1.00 40.23 H new ATOM 0 HE22 GLN A 31 -4.441 -6.125 9.431 1.00 40.23 H new ATOM 481 N CYS A 32 -1.967 -3.265 6.739 1.00 62.05 N ATOM 482 CA CYS A 32 -2.033 -2.087 5.900 1.00 34.24 C ATOM 483 C CYS A 32 -2.065 -0.803 6.742 1.00 62.34 C ATOM 484 O CYS A 32 -2.799 -0.749 7.745 1.00 2.44 O ATOM 485 CB CYS A 32 -3.290 -2.122 5.033 1.00 22.34 C ATOM 486 SG CYS A 32 -3.358 -3.453 3.800 1.00 4.34 S ATOM 0 H CYS A 32 -2.842 -3.775 6.865 1.00 62.05 H new ATOM 0 HA CYS A 32 -1.141 -2.086 5.274 1.00 34.24 H new ATOM 0 HB2 CYS A 32 -4.158 -2.212 5.687 1.00 22.34 H new ATOM 0 HB3 CYS A 32 -3.379 -1.167 4.515 1.00 22.34 H new ATOM 491 N LEU A 33 -1.322 0.216 6.359 1.00 54.11 N ATOM 492 CA LEU A 33 -1.181 1.437 7.151 1.00 5.13 C ATOM 493 C LEU A 33 -1.212 2.652 6.246 1.00 44.11 C ATOM 494 O LEU A 33 -0.846 2.606 5.082 1.00 41.53 O ATOM 495 CB LEU A 33 0.160 1.418 7.916 1.00 15.21 C ATOM 496 CG LEU A 33 0.348 0.321 8.979 1.00 61.33 C ATOM 497 CD1 LEU A 33 1.736 0.408 9.588 1.00 63.02 C ATOM 498 CD2 LEU A 33 -0.707 0.441 10.071 1.00 71.31 C ATOM 0 H LEU A 33 -0.794 0.227 5.487 1.00 54.11 H new ATOM 0 HA LEU A 33 -2.008 1.487 7.859 1.00 5.13 H new ATOM 0 HB2 LEU A 33 0.964 1.322 7.186 1.00 15.21 H new ATOM 0 HB3 LEU A 33 0.285 2.385 8.403 1.00 15.21 H new ATOM 0 HG LEU A 33 0.235 -0.647 8.491 1.00 61.33 H new ATOM 0 HD11 LEU A 33 1.854 -0.374 10.338 1.00 63.02 H new ATOM 0 HD12 LEU A 33 2.485 0.278 8.807 1.00 63.02 H new ATOM 0 HD13 LEU A 33 1.867 1.383 10.057 1.00 63.02 H new ATOM 0 HD21 LEU A 33 -0.555 -0.344 10.812 1.00 71.31 H new ATOM 0 HD22 LEU A 33 -0.623 1.415 10.553 1.00 71.31 H new ATOM 0 HD23 LEU A 33 -1.699 0.338 9.631 1.00 71.31 H new ATOM 510 N ARG A 34 -1.710 3.707 6.840 1.00 54.23 N ATOM 511 CA ARG A 34 -1.892 5.014 6.230 1.00 14.40 C ATOM 512 C ARG A 34 -0.574 5.805 6.243 1.00 75.34 C ATOM 513 O ARG A 34 0.165 5.781 7.228 1.00 3.50 O ATOM 514 CB ARG A 34 -3.018 5.735 7.050 1.00 32.14 C ATOM 515 CG ARG A 34 -3.468 7.164 6.658 1.00 55.40 C ATOM 516 CD ARG A 34 -2.445 8.256 6.990 1.00 23.15 C ATOM 517 NE ARG A 34 -3.040 9.603 6.980 1.00 21.34 N ATOM 518 CZ ARG A 34 -2.595 10.661 6.286 1.00 64.31 C ATOM 519 NH1 ARG A 34 -1.715 10.508 5.315 1.00 74.43 N ATOM 520 NH2 ARG A 34 -3.093 11.872 6.531 1.00 10.11 N ATOM 0 H ARG A 34 -2.017 3.683 7.812 1.00 54.23 H new ATOM 0 HA ARG A 34 -2.183 4.931 5.183 1.00 14.40 H new ATOM 0 HB2 ARG A 34 -3.901 5.097 7.018 1.00 32.14 H new ATOM 0 HB3 ARG A 34 -2.689 5.772 8.089 1.00 32.14 H new ATOM 0 HG2 ARG A 34 -3.674 7.188 5.588 1.00 55.40 H new ATOM 0 HG3 ARG A 34 -4.404 7.391 7.168 1.00 55.40 H new ATOM 0 HD2 ARG A 34 -2.013 8.060 7.971 1.00 23.15 H new ATOM 0 HD3 ARG A 34 -1.629 8.217 6.269 1.00 23.15 H new ATOM 0 HE ARG A 34 -3.870 9.745 7.556 1.00 21.34 H new ATOM 0 HH11 ARG A 34 -1.366 9.578 5.085 1.00 74.43 H new ATOM 0 HH12 ARG A 34 -1.384 11.320 4.794 1.00 74.43 H new ATOM 0 HH21 ARG A 34 -3.811 11.993 7.245 1.00 10.11 H new ATOM 0 HH22 ARG A 34 -2.756 12.678 6.005 1.00 10.11 H new ATOM 534 N PHE A 35 -0.307 6.495 5.162 1.00 62.11 N ATOM 535 CA PHE A 35 0.909 7.313 5.034 1.00 0.42 C ATOM 536 C PHE A 35 0.568 8.479 4.155 1.00 33.44 C ATOM 537 O PHE A 35 -0.530 8.509 3.563 1.00 4.51 O ATOM 538 CB PHE A 35 2.078 6.522 4.388 1.00 55.01 C ATOM 539 CG PHE A 35 1.899 6.134 2.920 1.00 61.34 C ATOM 540 CD1 PHE A 35 0.858 5.329 2.494 1.00 44.01 C ATOM 541 CD2 PHE A 35 2.794 6.602 1.973 1.00 41.25 C ATOM 542 CE1 PHE A 35 0.721 4.998 1.158 1.00 33.23 C ATOM 543 CE2 PHE A 35 2.658 6.272 0.642 1.00 23.41 C ATOM 544 CZ PHE A 35 1.620 5.469 0.234 1.00 35.44 C ATOM 0 H PHE A 35 -0.912 6.516 4.341 1.00 62.11 H new ATOM 0 HA PHE A 35 1.235 7.625 6.026 1.00 0.42 H new ATOM 0 HB2 PHE A 35 2.986 7.119 4.477 1.00 55.01 H new ATOM 0 HB3 PHE A 35 2.237 5.612 4.966 1.00 55.01 H new ATOM 0 HD1 PHE A 35 0.144 4.955 3.213 1.00 44.01 H new ATOM 0 HD2 PHE A 35 3.612 7.236 2.282 1.00 41.25 H new ATOM 0 HE1 PHE A 35 -0.096 4.367 0.841 1.00 33.23 H new ATOM 0 HE2 PHE A 35 3.368 6.645 -0.081 1.00 23.41 H new ATOM 0 HZ PHE A 35 1.512 5.210 -0.809 1.00 35.44 H new ATOM 554 N ASP A 36 1.428 9.471 4.110 1.00 44.45 N ATOM 555 CA ASP A 36 1.215 10.589 3.233 1.00 55.00 C ATOM 556 C ASP A 36 1.953 10.329 1.972 1.00 5.13 C ATOM 557 O ASP A 36 3.162 10.142 1.977 1.00 72.20 O ATOM 558 CB ASP A 36 1.598 11.957 3.829 1.00 11.21 C ATOM 559 CG ASP A 36 0.627 12.439 4.867 1.00 31.32 C ATOM 560 OD1 ASP A 36 -0.527 12.752 4.506 1.00 72.03 O ATOM 561 OD2 ASP A 36 0.972 12.485 6.071 1.00 33.15 O ATOM 0 H ASP A 36 2.278 9.522 4.671 1.00 44.45 H new ATOM 0 HA ASP A 36 0.142 10.667 3.056 1.00 55.00 H new ATOM 0 HB2 ASP A 36 2.591 11.888 4.273 1.00 11.21 H new ATOM 0 HB3 ASP A 36 1.658 12.692 3.027 1.00 11.21 H new ATOM 566 N TYR A 37 1.239 10.284 0.930 1.00 21.11 N ATOM 567 CA TYR A 37 1.745 10.165 -0.396 1.00 44.32 C ATOM 568 C TYR A 37 1.557 11.555 -0.937 1.00 73.25 C ATOM 569 O TYR A 37 0.484 12.089 -0.845 1.00 34.23 O ATOM 570 CB TYR A 37 0.869 9.138 -1.100 1.00 53.41 C ATOM 571 CG TYR A 37 1.198 8.852 -2.537 1.00 21.25 C ATOM 572 CD1 TYR A 37 2.322 8.119 -2.879 1.00 32.31 C ATOM 573 CD2 TYR A 37 0.373 9.302 -3.558 1.00 73.34 C ATOM 574 CE1 TYR A 37 2.615 7.842 -4.195 1.00 21.53 C ATOM 575 CE2 TYR A 37 0.656 9.025 -4.876 1.00 33.04 C ATOM 576 CZ TYR A 37 1.779 8.294 -5.190 1.00 14.02 C ATOM 577 OH TYR A 37 2.068 8.019 -6.506 1.00 34.20 O ATOM 0 H TYR A 37 0.221 10.331 0.964 1.00 21.11 H new ATOM 0 HA TYR A 37 2.779 9.838 -0.503 1.00 44.32 H new ATOM 0 HB2 TYR A 37 0.926 8.202 -0.544 1.00 53.41 H new ATOM 0 HB3 TYR A 37 -0.165 9.478 -1.048 1.00 53.41 H new ATOM 0 HD1 TYR A 37 2.979 7.759 -2.101 1.00 32.31 H new ATOM 0 HD2 TYR A 37 -0.506 9.880 -3.314 1.00 73.34 H new ATOM 0 HE1 TYR A 37 3.498 7.272 -4.446 1.00 21.53 H new ATOM 0 HE2 TYR A 37 0.001 9.379 -5.659 1.00 33.04 H new ATOM 0 HH TYR A 37 1.377 8.409 -7.081 1.00 34.20 H new ATOM 587 N THR A 38 2.565 12.170 -1.474 1.00 72.33 N ATOM 588 CA THR A 38 2.493 13.550 -1.850 1.00 14.03 C ATOM 589 C THR A 38 2.259 13.782 -3.359 1.00 71.41 C ATOM 590 O THR A 38 2.678 14.793 -3.905 1.00 50.34 O ATOM 591 CB THR A 38 3.762 14.293 -1.366 1.00 3.25 C ATOM 592 OG1 THR A 38 4.927 13.602 -1.832 1.00 11.23 O ATOM 593 CG2 THR A 38 3.808 14.367 0.158 1.00 24.30 C ATOM 0 H THR A 38 3.464 11.728 -1.665 1.00 72.33 H new ATOM 0 HA THR A 38 1.611 13.959 -1.357 1.00 14.03 H new ATOM 0 HB THR A 38 3.736 15.307 -1.766 1.00 3.25 H new ATOM 0 HG1 THR A 38 5.144 12.873 -1.214 1.00 11.23 H new ATOM 0 HG21 THR A 38 4.710 14.894 0.470 1.00 24.30 H new ATOM 0 HG22 THR A 38 2.931 14.902 0.523 1.00 24.30 H new ATOM 0 HG23 THR A 38 3.816 13.358 0.571 1.00 24.30 H new ATOM 601 N GLY A 39 1.526 12.859 -4.006 1.00 52.32 N ATOM 602 CA GLY A 39 1.215 12.928 -5.468 1.00 43.43 C ATOM 603 C GLY A 39 2.428 12.839 -6.438 1.00 52.42 C ATOM 604 O GLY A 39 2.258 12.663 -7.639 1.00 23.24 O ATOM 0 H GLY A 39 1.128 12.042 -3.543 1.00 52.32 H new ATOM 0 HA2 GLY A 39 0.525 12.120 -5.709 1.00 43.43 H new ATOM 0 HA3 GLY A 39 0.690 13.864 -5.662 1.00 43.43 H new ATOM 608 N GLN A 40 3.600 12.971 -5.917 1.00 61.12 N ATOM 609 CA GLN A 40 4.867 13.023 -6.567 1.00 12.13 C ATOM 610 C GLN A 40 5.789 12.155 -5.796 1.00 23.13 C ATOM 611 O GLN A 40 5.753 12.225 -4.575 1.00 42.31 O ATOM 612 CB GLN A 40 5.411 14.447 -6.296 1.00 5.53 C ATOM 613 CG GLN A 40 6.717 14.731 -7.030 1.00 44.55 C ATOM 614 CD GLN A 40 7.340 16.034 -6.622 1.00 5.55 C ATOM 615 OE1 GLN A 40 8.148 16.077 -5.696 1.00 31.32 O ATOM 616 NE2 GLN A 40 6.982 17.091 -7.291 1.00 31.15 N ATOM 0 H GLN A 40 3.705 13.055 -4.906 1.00 61.12 H new ATOM 0 HA GLN A 40 4.790 12.751 -7.620 1.00 12.13 H new ATOM 0 HB2 GLN A 40 4.663 15.180 -6.598 1.00 5.53 H new ATOM 0 HB3 GLN A 40 5.567 14.574 -5.225 1.00 5.53 H new ATOM 0 HG2 GLN A 40 7.420 13.921 -6.838 1.00 44.55 H new ATOM 0 HG3 GLN A 40 6.530 14.743 -8.104 1.00 44.55 H new ATOM 0 HE21 GLN A 40 6.308 17.009 -8.052 1.00 31.15 H new ATOM 0 HE22 GLN A 40 7.375 18.002 -7.054 1.00 31.15 H new ATOM 625 N GLY A 41 6.582 11.298 -6.405 1.00 52.41 N ATOM 626 CA GLY A 41 7.438 10.466 -5.610 1.00 25.52 C ATOM 627 C GLY A 41 6.891 9.124 -5.215 1.00 11.02 C ATOM 628 O GLY A 41 7.109 8.660 -4.104 1.00 11.33 O ATOM 0 H GLY A 41 6.647 11.166 -7.414 1.00 52.41 H new ATOM 0 HA2 GLY A 41 8.366 10.308 -6.160 1.00 25.52 H new ATOM 0 HA3 GLY A 41 7.695 11.011 -4.701 1.00 25.52 H new ATOM 632 N GLY A 42 6.207 8.474 -6.122 1.00 72.42 N ATOM 633 CA GLY A 42 5.497 7.279 -5.789 1.00 43.34 C ATOM 634 C GLY A 42 6.268 6.006 -5.980 1.00 51.32 C ATOM 635 O GLY A 42 7.405 5.989 -6.465 1.00 55.01 O ATOM 0 H GLY A 42 6.130 8.759 -7.099 1.00 72.42 H new ATOM 0 HA2 GLY A 42 5.181 7.341 -4.748 1.00 43.34 H new ATOM 0 HA3 GLY A 42 4.592 7.232 -6.395 1.00 43.34 H new ATOM 639 N ASN A 43 5.599 4.969 -5.596 1.00 23.42 N ATOM 640 CA ASN A 43 5.994 3.576 -5.639 1.00 50.21 C ATOM 641 C ASN A 43 4.713 2.872 -5.945 1.00 54.44 C ATOM 642 O ASN A 43 3.626 3.414 -5.686 1.00 64.32 O ATOM 643 CB ASN A 43 6.487 3.156 -4.241 1.00 54.22 C ATOM 644 CG ASN A 43 7.966 2.821 -4.197 1.00 53.01 C ATOM 645 OD1 ASN A 43 8.761 3.307 -5.012 1.00 62.41 O ATOM 646 ND2 ASN A 43 8.363 2.044 -3.217 1.00 44.11 N ATOM 0 H ASN A 43 4.664 5.074 -5.202 1.00 23.42 H new ATOM 0 HA ASN A 43 6.787 3.363 -6.356 1.00 50.21 H new ATOM 0 HB2 ASN A 43 6.284 3.962 -3.535 1.00 54.22 H new ATOM 0 HB3 ASN A 43 5.916 2.289 -3.908 1.00 54.22 H new ATOM 0 HD21 ASN A 43 9.353 1.824 -3.110 1.00 44.11 H new ATOM 0 HD22 ASN A 43 7.681 1.660 -2.563 1.00 44.11 H new ATOM 653 N GLU A 44 4.823 1.681 -6.542 1.00 52.35 N ATOM 654 CA GLU A 44 3.673 0.884 -6.967 1.00 41.34 C ATOM 655 C GLU A 44 2.880 0.364 -5.793 1.00 71.14 C ATOM 656 O GLU A 44 1.769 -0.164 -5.965 1.00 52.01 O ATOM 657 CB GLU A 44 4.109 -0.307 -7.805 1.00 24.11 C ATOM 658 CG GLU A 44 4.800 0.035 -9.099 1.00 0.10 C ATOM 659 CD GLU A 44 5.016 -1.193 -9.927 1.00 74.04 C ATOM 660 OE1 GLU A 44 6.058 -1.862 -9.769 1.00 70.05 O ATOM 661 OE2 GLU A 44 4.131 -1.535 -10.741 1.00 34.42 O ATOM 0 H GLU A 44 5.721 1.241 -6.744 1.00 52.35 H new ATOM 0 HA GLU A 44 3.046 1.551 -7.559 1.00 41.34 H new ATOM 0 HB2 GLU A 44 4.778 -0.925 -7.207 1.00 24.11 H new ATOM 0 HB3 GLU A 44 3.231 -0.913 -8.030 1.00 24.11 H new ATOM 0 HG2 GLU A 44 4.201 0.755 -9.657 1.00 0.10 H new ATOM 0 HG3 GLU A 44 5.758 0.511 -8.890 1.00 0.10 H new ATOM 668 N ASN A 45 3.432 0.475 -4.609 1.00 73.01 N ATOM 669 CA ASN A 45 2.750 0.073 -3.414 1.00 43.05 C ATOM 670 C ASN A 45 1.959 1.295 -2.968 1.00 21.41 C ATOM 671 O ASN A 45 2.385 2.086 -2.137 1.00 40.10 O ATOM 672 CB ASN A 45 3.744 -0.391 -2.335 1.00 43.24 C ATOM 673 CG ASN A 45 3.074 -1.003 -1.108 1.00 72.33 C ATOM 674 OD1 ASN A 45 2.683 -0.335 -0.195 1.00 31.42 O ATOM 675 ND2 ASN A 45 2.986 -2.308 -1.086 1.00 51.43 N ATOM 0 H ASN A 45 4.368 0.848 -4.452 1.00 73.01 H new ATOM 0 HA ASN A 45 2.093 -0.779 -3.589 1.00 43.05 H new ATOM 0 HB2 ASN A 45 4.424 -1.123 -2.770 1.00 43.24 H new ATOM 0 HB3 ASN A 45 4.350 0.459 -2.021 1.00 43.24 H new ATOM 0 HD21 ASN A 45 2.577 -2.778 -0.278 1.00 51.43 H new ATOM 0 HD22 ASN A 45 3.326 -2.855 -1.876 1.00 51.43 H new ATOM 682 N ASN A 46 0.846 1.452 -3.620 1.00 52.24 N ATOM 683 CA ASN A 46 -0.033 2.581 -3.411 1.00 41.33 C ATOM 684 C ASN A 46 -1.449 2.134 -3.507 1.00 62.03 C ATOM 685 O ASN A 46 -1.946 1.833 -4.607 1.00 61.13 O ATOM 686 CB ASN A 46 0.294 3.698 -4.427 1.00 44.14 C ATOM 687 CG ASN A 46 -0.659 4.899 -4.410 1.00 20.40 C ATOM 688 OD1 ASN A 46 -1.314 5.219 -3.408 1.00 44.24 O ATOM 689 ND2 ASN A 46 -0.692 5.602 -5.515 1.00 61.33 N ATOM 0 H ASN A 46 0.511 0.794 -4.324 1.00 52.24 H new ATOM 0 HA ASN A 46 0.119 2.993 -2.413 1.00 41.33 H new ATOM 0 HB2 ASN A 46 1.306 4.055 -4.236 1.00 44.14 H new ATOM 0 HB3 ASN A 46 0.292 3.268 -5.428 1.00 44.14 H new ATOM 0 HD21 ASN A 46 -1.269 6.441 -5.569 1.00 61.33 H new ATOM 0 HD22 ASN A 46 -0.140 5.310 -6.322 1.00 61.33 H new ATOM 696 N PHE A 47 -2.090 2.036 -2.403 1.00 61.40 N ATOM 697 CA PHE A 47 -3.440 1.611 -2.380 1.00 52.04 C ATOM 698 C PHE A 47 -4.290 2.769 -1.929 1.00 21.23 C ATOM 699 O PHE A 47 -3.883 3.582 -1.091 1.00 45.14 O ATOM 700 CB PHE A 47 -3.598 0.390 -1.470 1.00 21.42 C ATOM 701 CG PHE A 47 -2.680 -0.746 -1.853 1.00 54.24 C ATOM 702 CD1 PHE A 47 -3.032 -1.638 -2.849 1.00 20.32 C ATOM 703 CD2 PHE A 47 -1.453 -0.911 -1.217 1.00 34.45 C ATOM 704 CE1 PHE A 47 -2.186 -2.670 -3.205 1.00 62.01 C ATOM 705 CE2 PHE A 47 -0.605 -1.941 -1.567 1.00 23.30 C ATOM 706 CZ PHE A 47 -0.972 -2.822 -2.561 1.00 4.24 C ATOM 0 H PHE A 47 -1.694 2.248 -1.487 1.00 61.40 H new ATOM 0 HA PHE A 47 -3.764 1.303 -3.374 1.00 52.04 H new ATOM 0 HB2 PHE A 47 -3.397 0.682 -0.439 1.00 21.42 H new ATOM 0 HB3 PHE A 47 -4.631 0.045 -1.508 1.00 21.42 H new ATOM 0 HD1 PHE A 47 -3.980 -1.526 -3.355 1.00 20.32 H new ATOM 0 HD2 PHE A 47 -1.161 -0.222 -0.438 1.00 34.45 H new ATOM 0 HE1 PHE A 47 -2.473 -3.358 -3.986 1.00 62.01 H new ATOM 0 HE2 PHE A 47 0.344 -2.057 -1.064 1.00 23.30 H new ATOM 0 HZ PHE A 47 -0.312 -3.631 -2.837 1.00 4.24 H new ATOM 716 N ARG A 48 -5.417 2.898 -2.540 1.00 24.03 N ATOM 717 CA ARG A 48 -6.368 3.923 -2.214 1.00 11.45 C ATOM 718 C ARG A 48 -7.447 3.340 -1.309 1.00 64.21 C ATOM 719 O ARG A 48 -8.167 4.066 -0.621 1.00 52.42 O ATOM 720 CB ARG A 48 -6.975 4.450 -3.537 1.00 54.44 C ATOM 721 CG ARG A 48 -8.125 5.471 -3.461 1.00 52.42 C ATOM 722 CD ARG A 48 -7.761 6.805 -2.818 1.00 25.51 C ATOM 723 NE ARG A 48 -7.700 6.758 -1.354 1.00 1.51 N ATOM 724 CZ ARG A 48 -7.800 7.835 -0.561 1.00 4.40 C ATOM 725 NH1 ARG A 48 -8.132 9.019 -1.072 1.00 21.44 N ATOM 726 NH2 ARG A 48 -7.645 7.724 0.742 1.00 41.12 N ATOM 0 H ARG A 48 -5.717 2.284 -3.298 1.00 24.03 H new ATOM 0 HA ARG A 48 -5.891 4.747 -1.682 1.00 11.45 H new ATOM 0 HB2 ARG A 48 -6.169 4.901 -4.115 1.00 54.44 H new ATOM 0 HB3 ARG A 48 -7.332 3.590 -4.104 1.00 54.44 H new ATOM 0 HG2 ARG A 48 -8.491 5.659 -4.470 1.00 52.42 H new ATOM 0 HG3 ARG A 48 -8.948 5.027 -2.901 1.00 52.42 H new ATOM 0 HD2 ARG A 48 -6.795 7.132 -3.202 1.00 25.51 H new ATOM 0 HD3 ARG A 48 -8.493 7.554 -3.118 1.00 25.51 H new ATOM 0 HE ARG A 48 -7.573 5.848 -0.910 1.00 1.51 H new ATOM 0 HH11 ARG A 48 -8.312 9.111 -2.072 1.00 21.44 H new ATOM 0 HH12 ARG A 48 -8.206 9.834 -0.464 1.00 21.44 H new ATOM 0 HH21 ARG A 48 -7.447 6.813 1.156 1.00 41.12 H new ATOM 0 HH22 ARG A 48 -7.723 8.549 1.337 1.00 41.12 H new ATOM 740 N ARG A 49 -7.499 2.025 -1.259 1.00 62.02 N ATOM 741 CA ARG A 49 -8.538 1.316 -0.561 1.00 30.41 C ATOM 742 C ARG A 49 -7.892 0.164 0.217 1.00 34.34 C ATOM 743 O ARG A 49 -6.908 -0.429 -0.235 1.00 15.20 O ATOM 744 CB ARG A 49 -9.461 0.788 -1.648 1.00 75.54 C ATOM 745 CG ARG A 49 -10.592 -0.112 -1.230 1.00 1.22 C ATOM 746 CD ARG A 49 -11.290 -0.570 -2.479 1.00 12.02 C ATOM 747 NE ARG A 49 -12.296 -1.590 -2.261 1.00 45.30 N ATOM 748 CZ ARG A 49 -12.492 -2.601 -3.098 1.00 73.32 C ATOM 749 NH1 ARG A 49 -11.579 -2.877 -4.033 1.00 31.42 N ATOM 750 NH2 ARG A 49 -13.557 -3.370 -2.962 1.00 63.40 N ATOM 0 H ARG A 49 -6.813 1.418 -1.707 1.00 62.02 H new ATOM 0 HA ARG A 49 -9.087 1.936 0.148 1.00 30.41 H new ATOM 0 HB2 ARG A 49 -9.889 1.644 -2.169 1.00 75.54 H new ATOM 0 HB3 ARG A 49 -8.851 0.246 -2.371 1.00 75.54 H new ATOM 0 HG2 ARG A 49 -10.215 -0.966 -0.667 1.00 1.22 H new ATOM 0 HG3 ARG A 49 -11.284 0.420 -0.577 1.00 1.22 H new ATOM 0 HD2 ARG A 49 -11.760 0.291 -2.955 1.00 12.02 H new ATOM 0 HD3 ARG A 49 -10.546 -0.954 -3.177 1.00 12.02 H new ATOM 0 HE ARG A 49 -12.880 -1.528 -1.427 1.00 45.30 H new ATOM 0 HH11 ARG A 49 -10.733 -2.311 -4.103 1.00 31.42 H new ATOM 0 HH12 ARG A 49 -11.728 -3.654 -4.677 1.00 31.42 H new ATOM 0 HH21 ARG A 49 -14.227 -3.186 -2.215 1.00 63.40 H new ATOM 0 HH22 ARG A 49 -13.710 -4.148 -3.604 1.00 63.40 H new ATOM 764 N THR A 50 -8.440 -0.123 1.388 1.00 22.25 N ATOM 765 CA THR A 50 -7.883 -1.107 2.312 1.00 42.35 C ATOM 766 C THR A 50 -8.120 -2.549 1.833 1.00 62.41 C ATOM 767 O THR A 50 -7.287 -3.411 2.025 1.00 1.22 O ATOM 768 CB THR A 50 -8.488 -0.912 3.716 1.00 34.43 C ATOM 769 OG1 THR A 50 -8.414 0.488 4.065 1.00 3.01 O ATOM 770 CG2 THR A 50 -7.729 -1.727 4.759 1.00 52.22 C ATOM 0 H THR A 50 -9.291 0.323 1.729 1.00 22.25 H new ATOM 0 HA THR A 50 -6.805 -0.948 2.351 1.00 42.35 H new ATOM 0 HB THR A 50 -9.524 -1.251 3.700 1.00 34.43 H new ATOM 0 HG1 THR A 50 -8.798 0.624 4.956 1.00 3.01 H new ATOM 0 HG21 THR A 50 -8.177 -1.570 5.740 1.00 52.22 H new ATOM 0 HG22 THR A 50 -7.780 -2.785 4.502 1.00 52.22 H new ATOM 0 HG23 THR A 50 -6.687 -1.409 4.781 1.00 52.22 H new ATOM 778 N TYR A 51 -9.257 -2.801 1.215 1.00 21.30 N ATOM 779 CA TYR A 51 -9.542 -4.130 0.665 1.00 52.31 C ATOM 780 C TYR A 51 -8.545 -4.426 -0.470 1.00 31.41 C ATOM 781 O TYR A 51 -8.112 -5.531 -0.678 1.00 23.12 O ATOM 782 CB TYR A 51 -10.977 -4.150 0.135 1.00 23.14 C ATOM 783 CG TYR A 51 -11.459 -5.488 -0.375 1.00 52.11 C ATOM 784 CD1 TYR A 51 -11.899 -6.462 0.505 1.00 61.04 C ATOM 785 CD2 TYR A 51 -11.499 -5.761 -1.732 1.00 63.24 C ATOM 786 CE1 TYR A 51 -12.362 -7.673 0.044 1.00 5.22 C ATOM 787 CE2 TYR A 51 -11.957 -6.970 -2.199 1.00 11.24 C ATOM 788 CZ TYR A 51 -12.389 -7.920 -1.307 1.00 11.01 C ATOM 789 OH TYR A 51 -12.858 -9.125 -1.769 1.00 51.11 O ATOM 0 H TYR A 51 -9.999 -2.115 1.077 1.00 21.30 H new ATOM 0 HA TYR A 51 -9.438 -4.893 1.436 1.00 52.31 H new ATOM 0 HB2 TYR A 51 -11.645 -3.821 0.931 1.00 23.14 H new ATOM 0 HB3 TYR A 51 -11.059 -3.421 -0.672 1.00 23.14 H new ATOM 0 HD1 TYR A 51 -11.879 -6.269 1.567 1.00 61.04 H new ATOM 0 HD2 TYR A 51 -11.165 -5.012 -2.435 1.00 63.24 H new ATOM 0 HE1 TYR A 51 -12.702 -8.425 0.740 1.00 5.22 H new ATOM 0 HE2 TYR A 51 -11.977 -7.171 -3.260 1.00 11.24 H new ATOM 0 HH TYR A 51 -12.812 -9.140 -2.748 1.00 51.11 H new ATOM 799 N ASP A 52 -8.243 -3.360 -1.159 1.00 71.21 N ATOM 800 CA ASP A 52 -7.266 -3.480 -2.257 1.00 44.34 C ATOM 801 C ASP A 52 -5.894 -3.980 -1.795 1.00 60.14 C ATOM 802 O ASP A 52 -5.362 -4.928 -2.381 1.00 1.05 O ATOM 803 CB ASP A 52 -7.128 -2.209 -3.071 1.00 33.42 C ATOM 804 CG ASP A 52 -7.953 -2.257 -4.319 1.00 40.34 C ATOM 805 OD1 ASP A 52 -7.452 -2.767 -5.339 1.00 12.42 O ATOM 806 OD2 ASP A 52 -9.111 -1.790 -4.309 1.00 34.02 O ATOM 0 H ASP A 52 -8.628 -2.428 -1.007 1.00 71.21 H new ATOM 0 HA ASP A 52 -7.684 -4.244 -2.913 1.00 44.34 H new ATOM 0 HB2 ASP A 52 -7.433 -1.355 -2.466 1.00 33.42 H new ATOM 0 HB3 ASP A 52 -6.081 -2.057 -3.333 1.00 33.42 H new ATOM 811 N CYS A 53 -5.349 -3.362 -0.761 1.00 51.22 N ATOM 812 CA CYS A 53 -4.048 -3.848 -0.253 1.00 60.34 C ATOM 813 C CYS A 53 -4.144 -5.290 0.288 1.00 21.33 C ATOM 814 O CYS A 53 -3.361 -6.187 -0.055 1.00 43.05 O ATOM 815 CB CYS A 53 -3.460 -2.897 0.828 1.00 62.24 C ATOM 816 SG CYS A 53 -4.464 -2.627 2.308 1.00 21.51 S ATOM 0 H CYS A 53 -5.749 -2.563 -0.269 1.00 51.22 H new ATOM 0 HA CYS A 53 -3.365 -3.855 -1.103 1.00 60.34 H new ATOM 0 HB2 CYS A 53 -2.494 -3.293 1.140 1.00 62.24 H new ATOM 0 HB3 CYS A 53 -3.272 -1.929 0.363 1.00 62.24 H new ATOM 821 N GLN A 54 -5.170 -5.456 1.102 1.00 71.22 N ATOM 822 CA GLN A 54 -5.510 -6.699 1.778 1.00 4.05 C ATOM 823 C GLN A 54 -5.709 -7.878 0.823 1.00 45.13 C ATOM 824 O GLN A 54 -5.066 -8.915 0.971 1.00 14.35 O ATOM 825 CB GLN A 54 -6.691 -6.493 2.730 1.00 20.12 C ATOM 826 CG GLN A 54 -7.205 -7.753 3.392 1.00 44.45 C ATOM 827 CD GLN A 54 -8.218 -7.466 4.480 1.00 60.53 C ATOM 828 OE1 GLN A 54 -8.938 -6.460 4.453 1.00 14.05 O ATOM 829 NE2 GLN A 54 -8.314 -8.355 5.420 1.00 52.12 N ATOM 0 H GLN A 54 -5.817 -4.699 1.321 1.00 71.22 H new ATOM 0 HA GLN A 54 -4.647 -6.981 2.381 1.00 4.05 H new ATOM 0 HB2 GLN A 54 -6.394 -5.788 3.506 1.00 20.12 H new ATOM 0 HB3 GLN A 54 -7.509 -6.032 2.176 1.00 20.12 H new ATOM 0 HG2 GLN A 54 -7.659 -8.396 2.638 1.00 44.45 H new ATOM 0 HG3 GLN A 54 -6.366 -8.304 3.818 1.00 44.45 H new ATOM 0 HE21 GLN A 54 -7.705 -9.173 5.412 1.00 52.12 H new ATOM 0 HE22 GLN A 54 -8.999 -8.236 6.167 1.00 52.12 H new ATOM 838 N ARG A 55 -6.555 -7.681 -0.171 1.00 73.30 N ATOM 839 CA ARG A 55 -6.882 -8.717 -1.141 1.00 25.43 C ATOM 840 C ARG A 55 -5.644 -9.020 -1.961 1.00 43.12 C ATOM 841 O ARG A 55 -5.263 -10.183 -1.959 1.00 25.11 O ATOM 842 CB ARG A 55 -8.018 -8.260 -2.057 1.00 2.52 C ATOM 843 CG ARG A 55 -8.512 -9.307 -3.030 1.00 61.23 C ATOM 844 CD ARG A 55 -9.543 -8.723 -3.965 1.00 63.44 C ATOM 845 NE ARG A 55 -10.144 -9.724 -4.845 1.00 21.14 N ATOM 846 CZ ARG A 55 -10.793 -9.452 -5.977 1.00 11.34 C ATOM 847 NH1 ARG A 55 -10.762 -8.226 -6.486 1.00 1.42 N ATOM 848 NH2 ARG A 55 -11.436 -10.420 -6.616 1.00 44.51 N ATOM 0 H ARG A 55 -7.038 -6.797 -0.331 1.00 73.30 H new ATOM 0 HA ARG A 55 -7.212 -9.614 -0.616 1.00 25.43 H new ATOM 0 HB2 ARG A 55 -8.855 -7.935 -1.439 1.00 2.52 H new ATOM 0 HB3 ARG A 55 -7.682 -7.390 -2.621 1.00 2.52 H new ATOM 0 HG2 ARG A 55 -7.674 -9.700 -3.605 1.00 61.23 H new ATOM 0 HG3 ARG A 55 -8.944 -10.145 -2.482 1.00 61.23 H new ATOM 0 HD2 ARG A 55 -10.327 -8.244 -3.379 1.00 63.44 H new ATOM 0 HD3 ARG A 55 -9.078 -7.946 -4.571 1.00 63.44 H new ATOM 0 HE ARG A 55 -10.060 -10.703 -4.572 1.00 21.14 H new ATOM 0 HH11 ARG A 55 -10.241 -7.489 -6.011 1.00 1.42 H new ATOM 0 HH12 ARG A 55 -11.260 -8.021 -7.352 1.00 1.42 H new ATOM 0 HH21 ARG A 55 -11.433 -11.369 -6.241 1.00 44.51 H new ATOM 0 HH22 ARG A 55 -11.934 -10.216 -7.483 1.00 44.51 H new ATOM 862 N THR A 56 -4.945 -8.113 -2.609 1.00 33.42 N ATOM 863 CA THR A 56 -3.892 -8.542 -3.512 1.00 23.14 C ATOM 864 C THR A 56 -2.681 -9.145 -2.796 1.00 74.45 C ATOM 865 O THR A 56 -2.099 -10.111 -3.295 1.00 34.21 O ATOM 866 CB THR A 56 -3.464 -7.437 -4.540 1.00 71.11 C ATOM 867 OG1 THR A 56 -2.517 -7.969 -5.481 1.00 63.41 O ATOM 868 CG2 THR A 56 -2.841 -6.233 -3.844 1.00 73.11 C ATOM 0 H THR A 56 -5.077 -7.104 -2.534 1.00 33.42 H new ATOM 0 HA THR A 56 -4.343 -9.348 -4.090 1.00 23.14 H new ATOM 0 HB THR A 56 -4.366 -7.114 -5.059 1.00 71.11 H new ATOM 0 HG1 THR A 56 -2.260 -7.269 -6.117 1.00 63.41 H new ATOM 0 HG21 THR A 56 -2.557 -5.489 -4.588 1.00 73.11 H new ATOM 0 HG22 THR A 56 -3.563 -5.798 -3.153 1.00 73.11 H new ATOM 0 HG23 THR A 56 -1.956 -6.550 -3.292 1.00 73.11 H new ATOM 876 N CYS A 57 -2.366 -8.705 -1.604 1.00 24.04 N ATOM 877 CA CYS A 57 -1.183 -9.196 -0.927 1.00 25.55 C ATOM 878 C CYS A 57 -1.505 -10.383 -0.013 1.00 71.23 C ATOM 879 O CYS A 57 -0.610 -10.929 0.641 1.00 35.30 O ATOM 880 CB CYS A 57 -0.439 -8.087 -0.224 1.00 51.11 C ATOM 881 SG CYS A 57 -0.106 -6.641 -1.280 1.00 12.52 S ATOM 0 H CYS A 57 -2.904 -8.013 -1.082 1.00 24.04 H new ATOM 0 HA CYS A 57 -0.501 -9.578 -1.687 1.00 25.55 H new ATOM 0 HB2 CYS A 57 -1.017 -7.767 0.643 1.00 51.11 H new ATOM 0 HB3 CYS A 57 0.507 -8.477 0.151 1.00 51.11 H new ATOM 886 N LEU A 58 -2.750 -10.816 0.002 1.00 54.21 N ATOM 887 CA LEU A 58 -3.110 -12.025 0.744 1.00 24.10 C ATOM 888 C LEU A 58 -3.120 -13.210 -0.250 1.00 73.21 C ATOM 889 O LEU A 58 -3.272 -14.375 0.157 1.00 1.21 O ATOM 890 CB LEU A 58 -4.446 -11.881 1.460 1.00 12.11 C ATOM 891 CG LEU A 58 -4.875 -13.037 2.355 1.00 1.11 C ATOM 892 CD1 LEU A 58 -4.004 -13.117 3.595 1.00 75.50 C ATOM 893 CD2 LEU A 58 -6.329 -12.906 2.716 1.00 61.43 C ATOM 0 H LEU A 58 -3.525 -10.362 -0.481 1.00 54.21 H new ATOM 0 HA LEU A 58 -2.374 -12.203 1.528 1.00 24.10 H new ATOM 0 HB2 LEU A 58 -4.410 -10.977 2.067 1.00 12.11 H new ATOM 0 HB3 LEU A 58 -5.220 -11.729 0.708 1.00 12.11 H new ATOM 0 HG LEU A 58 -4.744 -13.968 1.803 1.00 1.11 H new ATOM 0 HD11 LEU A 58 -4.331 -13.950 4.217 1.00 75.50 H new ATOM 0 HD12 LEU A 58 -2.966 -13.270 3.301 1.00 75.50 H new ATOM 0 HD13 LEU A 58 -4.088 -12.188 4.159 1.00 75.50 H new ATOM 0 HD21 LEU A 58 -6.622 -13.739 3.356 1.00 61.43 H new ATOM 0 HD22 LEU A 58 -6.489 -11.967 3.246 1.00 61.43 H new ATOM 0 HD23 LEU A 58 -6.932 -12.917 1.808 1.00 61.43 H new ATOM 905 N TYR A 59 -2.872 -12.963 -1.518 1.00 33.23 N ATOM 906 CA TYR A 59 -2.953 -14.035 -2.490 1.00 3.02 C ATOM 907 C TYR A 59 -1.693 -14.810 -2.783 1.00 24.22 C ATOM 908 O TYR A 59 -1.196 -14.836 -3.904 1.00 22.14 O ATOM 909 CB TYR A 59 -3.838 -13.784 -3.709 1.00 24.32 C ATOM 910 CG TYR A 59 -5.300 -13.685 -3.355 1.00 11.51 C ATOM 911 CD1 TYR A 59 -5.937 -14.744 -2.715 1.00 25.33 C ATOM 912 CD2 TYR A 59 -6.046 -12.566 -3.656 1.00 35.34 C ATOM 913 CE1 TYR A 59 -7.271 -14.682 -2.381 1.00 64.33 C ATOM 914 CE2 TYR A 59 -7.382 -12.496 -3.326 1.00 44.45 C ATOM 915 CZ TYR A 59 -7.990 -13.556 -2.688 1.00 63.22 C ATOM 916 OH TYR A 59 -9.325 -13.481 -2.352 1.00 24.24 O ATOM 0 H TYR A 59 -2.618 -12.050 -1.896 1.00 33.23 H new ATOM 0 HA TYR A 59 -3.525 -14.751 -1.900 1.00 3.02 H new ATOM 0 HB2 TYR A 59 -3.523 -12.862 -4.198 1.00 24.32 H new ATOM 0 HB3 TYR A 59 -3.696 -14.591 -4.428 1.00 24.32 H new ATOM 0 HD1 TYR A 59 -5.373 -15.633 -2.475 1.00 25.33 H new ATOM 0 HD2 TYR A 59 -5.577 -11.732 -4.157 1.00 35.34 H new ATOM 0 HE1 TYR A 59 -7.747 -15.513 -1.882 1.00 64.33 H new ATOM 0 HE2 TYR A 59 -7.952 -11.611 -3.567 1.00 44.45 H new ATOM 0 HH TYR A 59 -9.687 -12.617 -2.639 1.00 24.24 H new ATOM 926 N THR A 60 -1.146 -15.359 -1.741 1.00 44.14 N ATOM 927 CA THR A 60 -0.089 -16.301 -1.832 1.00 31.14 C ATOM 928 C THR A 60 -0.681 -17.667 -1.477 1.00 63.14 C ATOM 929 O THR A 60 -0.952 -18.444 -2.397 1.00 22.30 O ATOM 930 CB THR A 60 1.174 -15.902 -0.963 1.00 40.33 C ATOM 931 OG1 THR A 60 2.226 -16.888 -1.051 1.00 24.42 O ATOM 932 CG2 THR A 60 0.829 -15.627 0.503 1.00 64.35 C ATOM 933 OXT THR A 60 -1.035 -17.898 -0.300 1.00 0.00 O ATOM 0 H THR A 60 -1.434 -15.155 -0.784 1.00 44.14 H new ATOM 0 HA THR A 60 0.312 -16.329 -2.845 1.00 31.14 H new ATOM 0 HB THR A 60 1.538 -14.969 -1.393 1.00 40.33 H new ATOM 0 HG1 THR A 60 2.987 -16.604 -0.503 1.00 24.42 H new ATOM 0 HG21 THR A 60 1.735 -15.359 1.046 1.00 64.35 H new ATOM 0 HG22 THR A 60 0.115 -14.806 0.561 1.00 64.35 H new ATOM 0 HG23 THR A 60 0.391 -16.521 0.947 1.00 64.35 H new