USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 464 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 8 TYR OH : rot 180:sc= -0.184 USER MOD Single : A 9 TYR OH : rot 172:sc= -2.22! USER MOD Single : A 12 HIS : no HD1:sc= -0.663 X(o=-0.66,f=-0.46) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.207 USER MOD Single : A 28 THR OG1 : rot 38:sc= 0.0667 USER MOD Single : A 30 THR OG1 : rot -137:sc= 1.23 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 46 ASN : amide:sc= -0.0181 K(o=-0.018,f=-1.3) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 160:sc= -0.0102 USER MOD Single : A 53 ASN : amide:sc= -1.4 K(o=-1.4,f=-8!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 5 1.689 5.696 -10.857 1.00 71.44 N ATOM 60 CA PHE A 5 2.206 5.737 -12.220 1.00 71.13 C ATOM 61 C PHE A 5 2.292 7.174 -12.726 1.00 71.11 C ATOM 62 O PHE A 5 1.936 8.116 -12.017 1.00 44.14 O ATOM 63 CB PHE A 5 1.317 4.909 -13.151 1.00 1.12 C ATOM 64 CG PHE A 5 1.810 3.505 -13.358 1.00 54.31 C ATOM 65 CD1 PHE A 5 1.441 2.492 -12.488 1.00 1.24 C ATOM 66 CD2 PHE A 5 2.640 3.199 -14.424 1.00 24.34 C ATOM 67 CE1 PHE A 5 1.894 1.200 -12.676 1.00 34.13 C ATOM 68 CE2 PHE A 5 3.096 1.908 -14.617 1.00 53.01 C ATOM 69 CZ PHE A 5 2.721 0.907 -13.742 1.00 52.24 C ATOM 0 HA PHE A 5 3.210 5.312 -12.214 1.00 71.13 H new ATOM 0 HB2 PHE A 5 0.308 4.874 -12.741 1.00 1.12 H new ATOM 0 HB3 PHE A 5 1.251 5.409 -14.117 1.00 1.12 H new ATOM 0 HD1 PHE A 5 0.792 2.714 -11.654 1.00 1.24 H new ATOM 0 HD2 PHE A 5 2.934 3.978 -15.112 1.00 24.34 H new ATOM 0 HE1 PHE A 5 1.601 0.420 -11.989 1.00 34.13 H new ATOM 0 HE2 PHE A 5 3.744 1.683 -15.451 1.00 53.01 H new ATOM 0 HZ PHE A 5 3.074 -0.103 -13.891 1.00 52.24 H new ATOM 79 N CYS A 6 2.767 7.334 -13.957 1.00 10.23 N ATOM 80 CA CYS A 6 2.902 8.655 -14.559 1.00 14.00 C ATOM 81 C CYS A 6 2.555 8.613 -16.044 1.00 54.44 C ATOM 82 O CYS A 6 3.128 7.834 -16.805 1.00 60.15 O ATOM 83 CB CYS A 6 4.326 9.181 -14.371 1.00 52.42 C ATOM 84 SG CYS A 6 4.774 9.512 -12.637 1.00 33.24 S ATOM 0 H CYS A 6 3.065 6.565 -14.557 1.00 10.23 H new ATOM 0 HA CYS A 6 2.205 9.328 -14.060 1.00 14.00 H new ATOM 0 HB2 CYS A 6 5.027 8.456 -14.784 1.00 52.42 H new ATOM 0 HB3 CYS A 6 4.441 10.099 -14.946 1.00 52.42 H new ATOM 89 N VAL A 7 1.612 9.458 -16.450 1.00 50.32 N ATOM 90 CA VAL A 7 1.189 9.520 -17.844 1.00 60.31 C ATOM 91 C VAL A 7 1.586 10.847 -18.481 1.00 22.30 C ATOM 92 O VAL A 7 1.722 11.860 -17.795 1.00 45.23 O ATOM 93 CB VAL A 7 -0.334 9.335 -17.977 1.00 73.31 C ATOM 94 CG1 VAL A 7 -0.718 7.881 -17.745 1.00 51.20 C ATOM 95 CG2 VAL A 7 -1.068 10.250 -17.009 1.00 33.35 C ATOM 0 H VAL A 7 1.127 10.109 -15.833 1.00 50.32 H new ATOM 0 HA VAL A 7 1.694 8.706 -18.364 1.00 60.31 H new ATOM 0 HB VAL A 7 -0.628 9.606 -18.991 1.00 73.31 H new ATOM 0 HG11 VAL A 7 -1.798 7.770 -17.843 1.00 51.20 H new ATOM 0 HG12 VAL A 7 -0.220 7.251 -18.482 1.00 51.20 H new ATOM 0 HG13 VAL A 7 -0.412 7.579 -16.743 1.00 51.20 H new ATOM 0 HG21 VAL A 7 -2.143 10.106 -17.117 1.00 33.35 H new ATOM 0 HG22 VAL A 7 -0.771 10.013 -15.988 1.00 33.35 H new ATOM 0 HG23 VAL A 7 -0.817 11.288 -17.228 1.00 33.35 H new ATOM 105 N TYR A 8 1.770 10.833 -19.796 1.00 43.44 N ATOM 106 CA TYR A 8 2.154 12.036 -20.527 1.00 30.34 C ATOM 107 C TYR A 8 1.161 12.333 -21.646 1.00 44.14 C ATOM 108 O TYR A 8 0.837 11.460 -22.452 1.00 42.42 O ATOM 109 CB TYR A 8 3.561 11.879 -21.106 1.00 21.24 C ATOM 110 CG TYR A 8 4.443 13.088 -20.889 1.00 61.32 C ATOM 111 CD1 TYR A 8 4.630 13.617 -19.618 1.00 21.20 C ATOM 112 CD2 TYR A 8 5.089 13.701 -21.955 1.00 53.34 C ATOM 113 CE1 TYR A 8 5.434 14.722 -19.415 1.00 65.53 C ATOM 114 CE2 TYR A 8 5.896 14.805 -21.762 1.00 40.30 C ATOM 115 CZ TYR A 8 6.066 15.312 -20.490 1.00 74.13 C ATOM 116 OH TYR A 8 6.868 16.412 -20.294 1.00 11.43 O ATOM 0 H TYR A 8 1.660 10.003 -20.378 1.00 43.44 H new ATOM 0 HA TYR A 8 2.148 12.873 -19.829 1.00 30.34 H new ATOM 0 HB2 TYR A 8 4.036 11.008 -20.655 1.00 21.24 H new ATOM 0 HB3 TYR A 8 3.485 11.682 -22.175 1.00 21.24 H new ATOM 0 HD1 TYR A 8 4.138 13.156 -18.774 1.00 21.20 H new ATOM 0 HD2 TYR A 8 4.958 13.307 -22.952 1.00 53.34 H new ATOM 0 HE1 TYR A 8 5.567 15.122 -18.420 1.00 65.53 H new ATOM 0 HE2 TYR A 8 6.391 15.269 -22.602 1.00 40.30 H new ATOM 0 HH TYR A 8 7.238 16.704 -21.153 1.00 11.43 H new ATOM 126 N TYR A 9 0.683 13.571 -21.690 1.00 51.42 N ATOM 127 CA TYR A 9 -0.274 13.985 -22.709 1.00 52.43 C ATOM 128 C TYR A 9 0.274 15.147 -23.532 1.00 3.42 C ATOM 129 O TYR A 9 1.385 15.622 -23.293 1.00 62.45 O ATOM 130 CB TYR A 9 -1.600 14.386 -22.061 1.00 12.33 C ATOM 131 CG TYR A 9 -2.400 13.213 -21.541 1.00 65.55 C ATOM 132 CD1 TYR A 9 -2.154 12.683 -20.280 1.00 40.33 C ATOM 133 CD2 TYR A 9 -3.399 12.632 -22.312 1.00 53.10 C ATOM 134 CE1 TYR A 9 -2.881 11.611 -19.802 1.00 32.51 C ATOM 135 CE2 TYR A 9 -4.132 11.560 -21.841 1.00 55.22 C ATOM 136 CZ TYR A 9 -3.870 11.053 -20.586 1.00 24.22 C ATOM 137 OH TYR A 9 -4.597 9.984 -20.114 1.00 3.23 O ATOM 0 H TYR A 9 0.942 14.306 -21.032 1.00 51.42 H new ATOM 0 HA TYR A 9 -0.444 13.139 -23.376 1.00 52.43 H new ATOM 0 HB2 TYR A 9 -1.400 15.072 -21.238 1.00 12.33 H new ATOM 0 HB3 TYR A 9 -2.201 14.930 -22.790 1.00 12.33 H new ATOM 0 HD1 TYR A 9 -1.381 13.117 -19.663 1.00 40.33 H new ATOM 0 HD2 TYR A 9 -3.606 13.025 -23.296 1.00 53.10 H new ATOM 0 HE1 TYR A 9 -2.677 11.211 -18.820 1.00 32.51 H new ATOM 0 HE2 TYR A 9 -4.906 11.121 -22.453 1.00 55.22 H new ATOM 0 HH TYR A 9 -5.334 9.792 -20.731 1.00 3.23 H new ATOM 147 N ASP A 10 -0.513 15.601 -24.500 1.00 53.45 N ATOM 148 CA ASP A 10 -0.109 16.709 -25.358 1.00 51.25 C ATOM 149 C ASP A 10 -1.121 17.848 -25.288 1.00 55.23 C ATOM 150 O ASP A 10 -2.302 17.628 -25.020 1.00 24.25 O ATOM 151 CB ASP A 10 0.043 16.233 -26.804 1.00 54.42 C ATOM 152 CG ASP A 10 1.436 16.476 -27.350 1.00 52.34 C ATOM 153 OD1 ASP A 10 2.406 16.364 -26.572 1.00 65.44 O ATOM 154 OD2 ASP A 10 1.556 16.778 -28.556 1.00 14.10 O ATOM 0 H ASP A 10 -1.435 15.219 -24.711 1.00 53.45 H new ATOM 0 HA ASP A 10 0.853 17.079 -25.003 1.00 51.25 H new ATOM 0 HB2 ASP A 10 -0.185 15.169 -26.859 1.00 54.42 H new ATOM 0 HB3 ASP A 10 -0.685 16.748 -27.431 1.00 54.42 H new ATOM 159 N GLY A 11 -0.651 19.068 -25.531 1.00 65.21 N ATOM 160 CA GLY A 11 -1.527 20.223 -25.489 1.00 53.43 C ATOM 161 C GLY A 11 -2.764 20.044 -26.347 1.00 52.10 C ATOM 162 O GLY A 11 -2.702 20.159 -27.571 1.00 44.35 O ATOM 0 H GLY A 11 0.322 19.276 -25.756 1.00 65.21 H new ATOM 0 HA2 GLY A 11 -1.828 20.410 -24.458 1.00 53.43 H new ATOM 0 HA3 GLY A 11 -0.979 21.103 -25.826 1.00 53.43 H new ATOM 166 N HIS A 12 -3.892 19.760 -25.704 1.00 33.50 N ATOM 167 CA HIS A 12 -5.150 19.563 -26.417 1.00 24.54 C ATOM 168 C HIS A 12 -6.316 19.453 -25.440 1.00 33.45 C ATOM 169 O HIS A 12 -6.269 18.677 -24.484 1.00 64.30 O ATOM 170 CB HIS A 12 -5.077 18.306 -27.285 1.00 44.42 C ATOM 171 CG HIS A 12 -4.846 18.595 -28.737 1.00 33.52 C ATOM 172 ND1 HIS A 12 -5.751 19.279 -29.521 1.00 23.01 N ATOM 173 CD2 HIS A 12 -3.805 18.288 -29.546 1.00 13.21 C ATOM 174 CE1 HIS A 12 -5.277 19.380 -30.750 1.00 21.40 C ATOM 175 NE2 HIS A 12 -4.097 18.787 -30.792 1.00 33.24 N ATOM 0 H HIS A 12 -3.961 19.661 -24.691 1.00 33.50 H new ATOM 0 HA HIS A 12 -5.316 20.429 -27.058 1.00 24.54 H new ATOM 0 HB2 HIS A 12 -4.274 17.667 -26.918 1.00 44.42 H new ATOM 0 HB3 HIS A 12 -6.006 17.745 -27.177 1.00 44.42 H new ATOM 0 HD2 HIS A 12 -2.911 17.751 -29.264 1.00 13.21 H new ATOM 0 HE1 HIS A 12 -5.770 19.865 -31.579 1.00 21.40 H new ATOM 0 HE2 HIS A 12 -3.500 18.712 -31.616 1.00 33.24 H new ATOM 183 N LEU A 13 -7.362 20.234 -25.685 1.00 33.14 N ATOM 184 CA LEU A 13 -8.542 20.225 -24.826 1.00 43.10 C ATOM 185 C LEU A 13 -9.044 18.802 -24.605 1.00 62.21 C ATOM 186 O LEU A 13 -8.724 17.881 -25.357 1.00 73.21 O ATOM 187 CB LEU A 13 -9.651 21.080 -25.441 1.00 72.34 C ATOM 188 CG LEU A 13 -9.846 22.468 -24.830 1.00 74.34 C ATOM 189 CD1 LEU A 13 -8.529 23.227 -24.799 1.00 52.33 C ATOM 190 CD2 LEU A 13 -10.897 23.249 -25.606 1.00 44.13 C ATOM 0 H LEU A 13 -7.418 20.882 -26.471 1.00 33.14 H new ATOM 0 HA LEU A 13 -8.261 20.645 -23.860 1.00 43.10 H new ATOM 0 HB2 LEU A 13 -9.443 21.199 -26.504 1.00 72.34 H new ATOM 0 HB3 LEU A 13 -10.591 20.534 -25.359 1.00 72.34 H new ATOM 0 HG LEU A 13 -10.196 22.347 -23.805 1.00 74.34 H new ATOM 0 HD11 LEU A 13 -8.687 24.213 -24.361 1.00 52.33 H new ATOM 0 HD12 LEU A 13 -7.805 22.675 -24.199 1.00 52.33 H new ATOM 0 HD13 LEU A 13 -8.149 23.338 -25.815 1.00 52.33 H new ATOM 0 HD21 LEU A 13 -11.023 24.234 -25.157 1.00 44.13 H new ATOM 0 HD22 LEU A 13 -10.576 23.360 -26.642 1.00 44.13 H new ATOM 0 HD23 LEU A 13 -11.845 22.712 -25.575 1.00 44.13 H new ATOM 202 N PRO A 14 -9.851 18.616 -23.550 1.00 61.21 N ATOM 203 CA PRO A 14 -10.417 17.308 -23.207 1.00 61.22 C ATOM 204 C PRO A 14 -11.465 16.848 -24.214 1.00 73.35 C ATOM 205 O PRO A 14 -11.926 15.707 -24.168 1.00 43.52 O ATOM 206 CB PRO A 14 -11.059 17.547 -21.838 1.00 71.15 C ATOM 207 CG PRO A 14 -11.361 19.005 -21.811 1.00 41.53 C ATOM 208 CD PRO A 14 -10.274 19.668 -22.611 1.00 4.40 C ATOM 0 HA PRO A 14 -9.660 16.524 -23.207 1.00 61.22 H new ATOM 0 HB2 PRO A 14 -11.965 16.953 -21.716 1.00 71.15 H new ATOM 0 HB3 PRO A 14 -10.383 17.268 -21.030 1.00 71.15 H new ATOM 0 HG2 PRO A 14 -12.342 19.208 -22.241 1.00 41.53 H new ATOM 0 HG3 PRO A 14 -11.378 19.381 -20.788 1.00 41.53 H new ATOM 0 HD2 PRO A 14 -10.642 20.550 -23.135 1.00 4.40 H new ATOM 0 HD3 PRO A 14 -9.450 19.995 -21.976 1.00 4.40 H new ATOM 216 N ALA A 15 -11.838 17.742 -25.124 1.00 41.20 N ATOM 217 CA ALA A 15 -12.830 17.427 -26.144 1.00 71.40 C ATOM 218 C ALA A 15 -12.248 16.503 -27.209 1.00 12.11 C ATOM 219 O ALA A 15 -12.934 15.616 -27.719 1.00 24.02 O ATOM 220 CB ALA A 15 -13.357 18.704 -26.781 1.00 62.02 C ATOM 0 H ALA A 15 -11.468 18.691 -25.175 1.00 41.20 H new ATOM 0 HA ALA A 15 -13.658 16.907 -25.662 1.00 71.40 H new ATOM 0 HB1 ALA A 15 -14.097 18.453 -27.541 1.00 62.02 H new ATOM 0 HB2 ALA A 15 -13.819 19.328 -26.016 1.00 62.02 H new ATOM 0 HB3 ALA A 15 -12.533 19.247 -27.243 1.00 62.02 H new ATOM 226 N THR A 16 -10.979 16.717 -27.542 1.00 30.01 N ATOM 227 CA THR A 16 -10.305 15.905 -28.548 1.00 15.25 C ATOM 228 C THR A 16 -8.884 15.562 -28.116 1.00 35.05 C ATOM 229 O THR A 16 -8.007 15.345 -28.951 1.00 61.22 O ATOM 230 CB THR A 16 -10.257 16.624 -29.909 1.00 64.11 C ATOM 231 OG1 THR A 16 -11.150 17.743 -29.905 1.00 4.24 O ATOM 232 CG2 THR A 16 -10.632 15.674 -31.036 1.00 62.23 C ATOM 0 H THR A 16 -10.397 17.446 -27.130 1.00 30.01 H new ATOM 0 HA THR A 16 -10.882 14.986 -28.651 1.00 15.25 H new ATOM 0 HB THR A 16 -9.238 16.974 -30.074 1.00 64.11 H new ATOM 0 HG1 THR A 16 -11.112 18.195 -30.774 1.00 4.24 H new ATOM 0 HG21 THR A 16 -10.591 16.204 -31.988 1.00 62.23 H new ATOM 0 HG22 THR A 16 -9.932 14.839 -31.056 1.00 62.23 H new ATOM 0 HG23 THR A 16 -11.642 15.297 -30.874 1.00 62.23 H new ATOM 240 N ARG A 17 -8.664 15.514 -26.806 1.00 14.12 N ATOM 241 CA ARG A 17 -7.349 15.197 -26.263 1.00 42.52 C ATOM 242 C ARG A 17 -6.806 13.908 -26.872 1.00 24.01 C ATOM 243 O ARG A 17 -7.554 13.115 -27.443 1.00 34.02 O ATOM 244 CB ARG A 17 -7.420 15.065 -24.741 1.00 21.12 C ATOM 245 CG ARG A 17 -8.091 13.785 -24.272 1.00 33.44 C ATOM 246 CD ARG A 17 -8.962 14.028 -23.048 1.00 64.25 C ATOM 247 NE ARG A 17 -9.047 12.847 -22.194 1.00 30.41 N ATOM 248 CZ ARG A 17 -9.772 11.775 -22.492 1.00 74.43 C ATOM 249 NH1 ARG A 17 -10.471 11.735 -23.618 1.00 51.35 N ATOM 250 NH2 ARG A 17 -9.800 10.739 -21.664 1.00 25.44 N ATOM 0 H ARG A 17 -9.380 15.691 -26.101 1.00 14.12 H new ATOM 0 HA ARG A 17 -6.672 16.012 -26.518 1.00 42.52 H new ATOM 0 HB2 ARG A 17 -6.410 15.106 -24.334 1.00 21.12 H new ATOM 0 HB3 ARG A 17 -7.962 15.919 -24.335 1.00 21.12 H new ATOM 0 HG2 ARG A 17 -8.700 13.376 -25.078 1.00 33.44 H new ATOM 0 HG3 ARG A 17 -7.331 13.040 -24.037 1.00 33.44 H new ATOM 0 HD2 ARG A 17 -8.557 14.862 -22.474 1.00 64.25 H new ATOM 0 HD3 ARG A 17 -9.963 14.317 -23.367 1.00 64.25 H new ATOM 0 HE ARG A 17 -8.521 12.845 -21.320 1.00 30.41 H new ATOM 0 HH11 ARG A 17 -10.453 12.529 -24.258 1.00 51.35 H new ATOM 0 HH12 ARG A 17 -11.027 10.910 -23.844 1.00 51.35 H new ATOM 0 HH21 ARG A 17 -9.264 10.765 -20.797 1.00 25.44 H new ATOM 0 HH22 ARG A 17 -10.358 9.917 -21.895 1.00 25.44 H new ATOM 264 N VAL A 18 -5.498 13.705 -26.746 1.00 41.33 N ATOM 265 CA VAL A 18 -4.854 12.512 -27.283 1.00 51.42 C ATOM 266 C VAL A 18 -3.723 12.043 -26.376 1.00 22.35 C ATOM 267 O VAL A 18 -2.734 12.751 -26.179 1.00 55.34 O ATOM 268 CB VAL A 18 -4.293 12.765 -28.695 1.00 74.44 C ATOM 269 CG1 VAL A 18 -3.658 11.500 -29.251 1.00 65.44 C ATOM 270 CG2 VAL A 18 -5.389 13.271 -29.621 1.00 15.24 C ATOM 0 H VAL A 18 -4.864 14.351 -26.277 1.00 41.33 H new ATOM 0 HA VAL A 18 -5.618 11.737 -27.337 1.00 51.42 H new ATOM 0 HB VAL A 18 -3.522 13.532 -28.628 1.00 74.44 H new ATOM 0 HG11 VAL A 18 -3.267 11.698 -30.249 1.00 65.44 H new ATOM 0 HG12 VAL A 18 -2.844 11.184 -28.598 1.00 65.44 H new ATOM 0 HG13 VAL A 18 -4.407 10.710 -29.305 1.00 65.44 H new ATOM 0 HG21 VAL A 18 -4.975 13.444 -30.614 1.00 15.24 H new ATOM 0 HG22 VAL A 18 -6.184 12.528 -29.684 1.00 15.24 H new ATOM 0 HG23 VAL A 18 -5.795 14.204 -29.229 1.00 15.24 H new ATOM 280 N LEU A 19 -3.873 10.844 -25.824 1.00 74.41 N ATOM 281 CA LEU A 19 -2.864 10.277 -24.936 1.00 44.44 C ATOM 282 C LEU A 19 -1.602 9.909 -25.711 1.00 53.42 C ATOM 283 O LEU A 19 -1.673 9.309 -26.784 1.00 61.23 O ATOM 284 CB LEU A 19 -3.417 9.042 -24.224 1.00 72.03 C ATOM 285 CG LEU A 19 -2.500 8.400 -23.183 1.00 2.22 C ATOM 286 CD1 LEU A 19 -3.294 7.992 -21.952 1.00 23.43 C ATOM 287 CD2 LEU A 19 -1.777 7.200 -23.776 1.00 61.22 C ATOM 0 H LEU A 19 -4.685 10.245 -25.976 1.00 74.41 H new ATOM 0 HA LEU A 19 -2.605 11.031 -24.193 1.00 44.44 H new ATOM 0 HB2 LEU A 19 -4.351 9.317 -23.735 1.00 72.03 H new ATOM 0 HB3 LEU A 19 -3.660 8.292 -24.977 1.00 72.03 H new ATOM 0 HG LEU A 19 -1.754 9.135 -22.882 1.00 2.22 H new ATOM 0 HD11 LEU A 19 -2.625 7.537 -21.222 1.00 23.43 H new ATOM 0 HD12 LEU A 19 -3.764 8.872 -21.514 1.00 23.43 H new ATOM 0 HD13 LEU A 19 -4.063 7.274 -22.237 1.00 23.43 H new ATOM 0 HD21 LEU A 19 -1.129 6.756 -23.021 1.00 61.22 H new ATOM 0 HD22 LEU A 19 -2.508 6.462 -24.107 1.00 61.22 H new ATOM 0 HD23 LEU A 19 -1.176 7.521 -24.626 1.00 61.22 H new ATOM 299 N LEU A 20 -0.449 10.271 -25.160 1.00 11.31 N ATOM 300 CA LEU A 20 0.829 9.977 -25.798 1.00 5.21 C ATOM 301 C LEU A 20 1.259 8.540 -25.520 1.00 53.04 C ATOM 302 O LEU A 20 1.369 7.727 -26.437 1.00 71.15 O ATOM 303 CB LEU A 20 1.904 10.947 -25.303 1.00 31.02 C ATOM 304 CG LEU A 20 1.583 12.435 -25.448 1.00 43.02 C ATOM 305 CD1 LEU A 20 2.593 13.276 -24.682 1.00 71.23 C ATOM 306 CD2 LEU A 20 1.558 12.834 -26.916 1.00 44.24 C ATOM 0 H LEU A 20 -0.373 10.769 -24.273 1.00 11.31 H new ATOM 0 HA LEU A 20 0.706 10.098 -26.874 1.00 5.21 H new ATOM 0 HB2 LEU A 20 2.097 10.738 -24.251 1.00 31.02 H new ATOM 0 HB3 LEU A 20 2.828 10.741 -25.843 1.00 31.02 H new ATOM 0 HG LEU A 20 0.595 12.617 -25.026 1.00 43.02 H new ATOM 0 HD11 LEU A 20 2.349 14.332 -24.797 1.00 71.23 H new ATOM 0 HD12 LEU A 20 2.562 13.009 -23.626 1.00 71.23 H new ATOM 0 HD13 LEU A 20 3.593 13.090 -25.074 1.00 71.23 H new ATOM 0 HD21 LEU A 20 1.328 13.896 -27.000 1.00 44.24 H new ATOM 0 HD22 LEU A 20 2.532 12.637 -27.363 1.00 44.24 H new ATOM 0 HD23 LEU A 20 0.796 12.255 -27.437 1.00 44.24 H new ATOM 318 N MET A 21 1.498 8.234 -24.249 1.00 55.23 N ATOM 319 CA MET A 21 1.911 6.894 -23.851 1.00 22.30 C ATOM 320 C MET A 21 2.098 6.809 -22.339 1.00 42.24 C ATOM 321 O MET A 21 2.363 7.815 -21.680 1.00 65.40 O ATOM 322 CB MET A 21 3.210 6.506 -24.560 1.00 23.12 C ATOM 323 CG MET A 21 3.023 5.450 -25.637 1.00 51.12 C ATOM 324 SD MET A 21 4.312 4.189 -25.606 1.00 14.41 S ATOM 325 CE MET A 21 3.421 2.779 -26.258 1.00 21.20 C ATOM 0 H MET A 21 1.413 8.896 -23.478 1.00 55.23 H new ATOM 0 HA MET A 21 1.125 6.197 -24.142 1.00 22.30 H new ATOM 0 HB2 MET A 21 3.649 7.397 -25.009 1.00 23.12 H new ATOM 0 HB3 MET A 21 3.921 6.137 -23.821 1.00 23.12 H new ATOM 0 HG2 MET A 21 2.051 4.974 -25.508 1.00 51.12 H new ATOM 0 HG3 MET A 21 3.015 5.932 -26.615 1.00 51.12 H new ATOM 0 HE1 MET A 21 4.086 1.916 -26.301 1.00 21.20 H new ATOM 0 HE2 MET A 21 2.574 2.553 -25.610 1.00 21.20 H new ATOM 0 HE3 MET A 21 3.060 3.009 -27.260 1.00 21.20 H new ATOM 335 N TYR A 22 1.958 5.605 -21.797 1.00 62.21 N ATOM 336 CA TYR A 22 2.109 5.390 -20.363 1.00 1.22 C ATOM 337 C TYR A 22 3.574 5.170 -19.996 1.00 14.20 C ATOM 338 O TYR A 22 4.250 4.319 -20.574 1.00 54.21 O ATOM 339 CB TYR A 22 1.274 4.190 -19.915 1.00 33.22 C ATOM 340 CG TYR A 22 -0.216 4.448 -19.934 1.00 20.14 C ATOM 341 CD1 TYR A 22 -0.952 4.301 -21.103 1.00 1.32 C ATOM 342 CD2 TYR A 22 -0.888 4.838 -18.781 1.00 62.43 C ATOM 343 CE1 TYR A 22 -2.313 4.537 -21.125 1.00 21.15 C ATOM 344 CE2 TYR A 22 -2.249 5.074 -18.793 1.00 62.13 C ATOM 345 CZ TYR A 22 -2.957 4.923 -19.967 1.00 62.34 C ATOM 346 OH TYR A 22 -4.313 5.157 -19.985 1.00 3.05 O ATOM 0 H TYR A 22 1.740 4.762 -22.329 1.00 62.21 H new ATOM 0 HA TYR A 22 1.754 6.283 -19.849 1.00 1.22 H new ATOM 0 HB2 TYR A 22 1.496 3.342 -20.563 1.00 33.22 H new ATOM 0 HB3 TYR A 22 1.572 3.907 -18.906 1.00 33.22 H new ATOM 0 HD1 TYR A 22 -0.451 3.997 -22.010 1.00 1.32 H new ATOM 0 HD2 TYR A 22 -0.337 4.958 -17.860 1.00 62.43 H new ATOM 0 HE1 TYR A 22 -2.870 4.420 -22.043 1.00 21.15 H new ATOM 0 HE2 TYR A 22 -2.756 5.375 -17.888 1.00 62.13 H new ATOM 0 HH TYR A 22 -4.612 5.419 -19.089 1.00 3.05 H new ATOM 356 N VAL A 23 4.057 5.944 -19.030 1.00 4.15 N ATOM 357 CA VAL A 23 5.441 5.834 -18.583 1.00 11.14 C ATOM 358 C VAL A 23 5.525 5.171 -17.212 1.00 73.14 C ATOM 359 O VAL A 23 5.127 5.754 -16.204 1.00 12.11 O ATOM 360 CB VAL A 23 6.120 7.215 -18.515 1.00 23.20 C ATOM 361 CG1 VAL A 23 7.576 7.074 -18.097 1.00 60.20 C ATOM 362 CG2 VAL A 23 6.008 7.929 -19.853 1.00 40.51 C ATOM 0 H VAL A 23 3.511 6.654 -18.542 1.00 4.15 H new ATOM 0 HA VAL A 23 5.962 5.216 -19.315 1.00 11.14 H new ATOM 0 HB VAL A 23 5.608 7.816 -17.764 1.00 23.20 H new ATOM 0 HG11 VAL A 23 8.039 8.060 -18.054 1.00 60.20 H new ATOM 0 HG12 VAL A 23 7.629 6.605 -17.114 1.00 60.20 H new ATOM 0 HG13 VAL A 23 8.105 6.456 -18.822 1.00 60.20 H new ATOM 0 HG21 VAL A 23 6.493 8.903 -19.787 1.00 40.51 H new ATOM 0 HG22 VAL A 23 6.494 7.333 -20.625 1.00 40.51 H new ATOM 0 HG23 VAL A 23 4.957 8.064 -20.107 1.00 40.51 H new ATOM 372 N ARG A 24 6.045 3.949 -17.184 1.00 25.43 N ATOM 373 CA ARG A 24 6.181 3.205 -15.937 1.00 1.11 C ATOM 374 C ARG A 24 7.298 3.787 -15.076 1.00 25.22 C ATOM 375 O ARG A 24 8.357 4.160 -15.584 1.00 35.44 O ATOM 376 CB ARG A 24 6.462 1.729 -16.226 1.00 55.33 C ATOM 377 CG ARG A 24 5.577 1.143 -17.314 1.00 52.24 C ATOM 378 CD ARG A 24 6.308 1.065 -18.645 1.00 64.32 C ATOM 379 NE ARG A 24 5.418 1.317 -19.775 1.00 50.00 N ATOM 380 CZ ARG A 24 5.753 1.090 -21.040 1.00 65.01 C ATOM 381 NH1 ARG A 24 6.953 0.608 -21.335 1.00 72.11 N ATOM 382 NH2 ARG A 24 4.888 1.345 -22.013 1.00 62.22 N ATOM 0 H ARG A 24 6.379 3.453 -18.010 1.00 25.43 H new ATOM 0 HA ARG A 24 5.242 3.288 -15.390 1.00 1.11 H new ATOM 0 HB2 ARG A 24 7.506 1.617 -16.519 1.00 55.33 H new ATOM 0 HB3 ARG A 24 6.325 1.155 -15.309 1.00 55.33 H new ATOM 0 HG2 ARG A 24 5.248 0.146 -17.019 1.00 52.24 H new ATOM 0 HG3 ARG A 24 4.682 1.755 -17.425 1.00 52.24 H new ATOM 0 HD2 ARG A 24 7.121 1.791 -18.655 1.00 64.32 H new ATOM 0 HD3 ARG A 24 6.760 0.079 -18.753 1.00 64.32 H new ATOM 0 HE ARG A 24 4.488 1.688 -19.582 1.00 50.00 H new ATOM 0 HH11 ARG A 24 7.621 0.411 -20.590 1.00 72.11 H new ATOM 0 HH12 ARG A 24 7.208 0.434 -22.307 1.00 72.11 H new ATOM 0 HH21 ARG A 24 3.964 1.716 -21.790 1.00 62.22 H new ATOM 0 HH22 ARG A 24 5.147 1.170 -22.984 1.00 62.22 H new ATOM 396 N ILE A 25 7.055 3.862 -13.772 1.00 23.43 N ATOM 397 CA ILE A 25 8.041 4.397 -12.841 1.00 11.21 C ATOM 398 C ILE A 25 9.045 3.327 -12.428 1.00 22.25 C ATOM 399 O ILE A 25 9.243 3.071 -11.240 1.00 55.14 O ATOM 400 CB ILE A 25 7.370 4.970 -11.579 1.00 12.43 C ATOM 401 CG1 ILE A 25 6.164 5.831 -11.962 1.00 2.13 C ATOM 402 CG2 ILE A 25 8.370 5.781 -10.769 1.00 4.23 C ATOM 403 CD1 ILE A 25 5.442 6.423 -10.772 1.00 33.33 C ATOM 0 H ILE A 25 6.184 3.559 -13.336 1.00 23.43 H new ATOM 0 HA ILE A 25 8.563 5.200 -13.362 1.00 11.21 H new ATOM 0 HB ILE A 25 7.020 4.141 -10.964 1.00 12.43 H new ATOM 0 HG12 ILE A 25 6.497 6.639 -12.614 1.00 2.13 H new ATOM 0 HG13 ILE A 25 5.464 5.226 -12.537 1.00 2.13 H new ATOM 0 HG21 ILE A 25 7.881 6.179 -9.880 1.00 4.23 H new ATOM 0 HG22 ILE A 25 9.200 5.141 -10.470 1.00 4.23 H new ATOM 0 HG23 ILE A 25 8.747 6.605 -11.376 1.00 4.23 H new ATOM 0 HD11 ILE A 25 4.599 7.021 -11.118 1.00 33.33 H new ATOM 0 HD12 ILE A 25 5.078 5.620 -10.131 1.00 33.33 H new ATOM 0 HD13 ILE A 25 6.128 7.055 -10.208 1.00 33.33 H new ATOM 415 N GLY A 26 9.680 2.705 -13.417 1.00 32.44 N ATOM 416 CA GLY A 26 10.658 1.670 -13.136 1.00 11.14 C ATOM 417 C GLY A 26 11.987 1.928 -13.818 1.00 34.30 C ATOM 418 O GLY A 26 13.043 1.575 -13.292 1.00 12.33 O ATOM 0 H GLY A 26 9.535 2.899 -14.408 1.00 32.44 H new ATOM 0 HA2 GLY A 26 10.813 1.603 -12.059 1.00 11.14 H new ATOM 0 HA3 GLY A 26 10.267 0.706 -13.462 1.00 11.14 H new ATOM 422 N THR A 27 11.936 2.543 -14.995 1.00 42.33 N ATOM 423 CA THR A 27 13.144 2.845 -15.752 1.00 44.23 C ATOM 424 C THR A 27 13.015 4.175 -16.487 1.00 61.40 C ATOM 425 O THR A 27 11.945 4.784 -16.507 1.00 21.01 O ATOM 426 CB THR A 27 13.459 1.736 -16.773 1.00 65.24 C ATOM 427 OG1 THR A 27 14.747 1.960 -17.359 1.00 11.12 O ATOM 428 CG2 THR A 27 12.401 1.689 -17.865 1.00 44.03 C ATOM 0 H THR A 27 11.071 2.842 -15.445 1.00 42.33 H new ATOM 0 HA THR A 27 13.960 2.909 -15.032 1.00 44.23 H new ATOM 0 HB THR A 27 13.460 0.780 -16.249 1.00 65.24 H new ATOM 0 HG1 THR A 27 14.940 1.249 -18.006 1.00 11.12 H new ATOM 0 HG21 THR A 27 12.645 0.898 -18.574 1.00 44.03 H new ATOM 0 HG22 THR A 27 11.427 1.489 -17.419 1.00 44.03 H new ATOM 0 HG23 THR A 27 12.372 2.646 -18.385 1.00 44.03 H new ATOM 436 N THR A 28 14.112 4.620 -17.092 1.00 11.52 N ATOM 437 CA THR A 28 14.121 5.878 -17.828 1.00 1.31 C ATOM 438 C THR A 28 13.916 5.644 -19.320 1.00 65.31 C ATOM 439 O THR A 28 14.654 4.883 -19.945 1.00 63.32 O ATOM 440 CB THR A 28 15.441 6.643 -17.616 1.00 42.43 C ATOM 441 OG1 THR A 28 16.553 5.754 -17.772 1.00 11.42 O ATOM 442 CG2 THR A 28 15.483 7.279 -16.235 1.00 31.12 C ATOM 0 H THR A 28 15.005 4.128 -17.087 1.00 11.52 H new ATOM 0 HA THR A 28 13.296 6.477 -17.441 1.00 1.31 H new ATOM 0 HB THR A 28 15.501 7.434 -18.364 1.00 42.43 H new ATOM 0 HG1 THR A 28 16.365 5.119 -18.494 1.00 11.42 H new ATOM 0 HG21 THR A 28 16.425 7.813 -16.109 1.00 31.12 H new ATOM 0 HG22 THR A 28 14.653 7.977 -16.131 1.00 31.12 H new ATOM 0 HG23 THR A 28 15.402 6.503 -15.474 1.00 31.12 H new ATOM 450 N ALA A 29 12.910 6.303 -19.886 1.00 24.24 N ATOM 451 CA ALA A 29 12.611 6.168 -21.306 1.00 31.44 C ATOM 452 C ALA A 29 12.330 7.526 -21.939 1.00 64.03 C ATOM 453 O ALA A 29 12.271 8.545 -21.250 1.00 25.33 O ATOM 454 CB ALA A 29 11.427 5.234 -21.509 1.00 30.32 C ATOM 0 H ALA A 29 12.288 6.936 -19.382 1.00 24.24 H new ATOM 0 HA ALA A 29 13.485 5.741 -21.797 1.00 31.44 H new ATOM 0 HB1 ALA A 29 11.214 5.142 -22.574 1.00 30.32 H new ATOM 0 HB2 ALA A 29 11.664 4.252 -21.100 1.00 30.32 H new ATOM 0 HB3 ALA A 29 10.553 5.638 -20.998 1.00 30.32 H new ATOM 460 N THR A 30 12.158 7.535 -23.258 1.00 25.14 N ATOM 461 CA THR A 30 11.886 8.768 -23.984 1.00 42.35 C ATOM 462 C THR A 30 10.570 8.678 -24.748 1.00 34.44 C ATOM 463 O THR A 30 10.202 7.613 -25.245 1.00 61.11 O ATOM 464 CB THR A 30 13.019 9.098 -24.975 1.00 12.51 C ATOM 465 OG1 THR A 30 14.287 8.770 -24.397 1.00 33.55 O ATOM 466 CG2 THR A 30 12.995 10.572 -25.353 1.00 31.13 C ATOM 0 H THR A 30 12.203 6.701 -23.844 1.00 25.14 H new ATOM 0 HA THR A 30 11.819 9.563 -23.241 1.00 42.35 H new ATOM 0 HB THR A 30 12.867 8.505 -25.877 1.00 12.51 H new ATOM 0 HG1 THR A 30 14.928 9.488 -24.585 1.00 33.55 H new ATOM 0 HG21 THR A 30 13.804 10.781 -26.053 1.00 31.13 H new ATOM 0 HG22 THR A 30 12.040 10.812 -25.820 1.00 31.13 H new ATOM 0 HG23 THR A 30 13.124 11.179 -24.457 1.00 31.13 H new ATOM 474 N ILE A 31 9.864 9.800 -24.837 1.00 3.14 N ATOM 475 CA ILE A 31 8.589 9.847 -25.541 1.00 61.53 C ATOM 476 C ILE A 31 8.717 10.602 -26.860 1.00 31.50 C ATOM 477 O ILE A 31 9.492 11.552 -26.972 1.00 64.33 O ATOM 478 CB ILE A 31 7.497 10.513 -24.685 1.00 14.33 C ATOM 479 CG1 ILE A 31 7.395 9.825 -23.322 1.00 62.21 C ATOM 480 CG2 ILE A 31 6.158 10.471 -25.407 1.00 20.34 C ATOM 481 CD1 ILE A 31 6.500 10.551 -22.343 1.00 54.42 C ATOM 0 H ILE A 31 10.154 10.689 -24.430 1.00 3.14 H new ATOM 0 HA ILE A 31 8.302 8.815 -25.742 1.00 61.53 H new ATOM 0 HB ILE A 31 7.769 11.556 -24.525 1.00 14.33 H new ATOM 0 HG12 ILE A 31 7.019 8.812 -23.463 1.00 62.21 H new ATOM 0 HG13 ILE A 31 8.393 9.737 -22.893 1.00 62.21 H new ATOM 0 HG21 ILE A 31 5.396 10.946 -24.789 1.00 20.34 H new ATOM 0 HG22 ILE A 31 6.239 11.003 -26.355 1.00 20.34 H new ATOM 0 HG23 ILE A 31 5.878 9.434 -25.595 1.00 20.34 H new ATOM 0 HD11 ILE A 31 6.476 10.006 -21.399 1.00 54.42 H new ATOM 0 HD12 ILE A 31 6.887 11.556 -22.172 1.00 54.42 H new ATOM 0 HD13 ILE A 31 5.491 10.615 -22.751 1.00 54.42 H new ATOM 493 N THR A 32 7.949 10.174 -27.857 1.00 61.25 N ATOM 494 CA THR A 32 7.975 10.809 -29.169 1.00 3.12 C ATOM 495 C THR A 32 6.646 11.489 -29.477 1.00 3.32 C ATOM 496 O THR A 32 5.602 10.840 -29.525 1.00 23.40 O ATOM 497 CB THR A 32 8.287 9.790 -30.281 1.00 22.12 C ATOM 498 OG1 THR A 32 8.948 8.647 -29.726 1.00 61.13 O ATOM 499 CG2 THR A 32 9.161 10.415 -31.358 1.00 23.53 C ATOM 0 H THR A 32 7.301 9.390 -27.781 1.00 61.25 H new ATOM 0 HA THR A 32 8.766 11.558 -29.141 1.00 3.12 H new ATOM 0 HB THR A 32 7.346 9.480 -30.735 1.00 22.12 H new ATOM 0 HG1 THR A 32 9.142 8.003 -30.439 1.00 61.13 H new ATOM 0 HG21 THR A 32 9.368 9.676 -32.132 1.00 23.53 H new ATOM 0 HG22 THR A 32 8.643 11.267 -31.798 1.00 23.53 H new ATOM 0 HG23 THR A 32 10.099 10.750 -30.916 1.00 23.53 H new ATOM 507 N ALA A 33 6.693 12.801 -29.686 1.00 34.05 N ATOM 508 CA ALA A 33 5.492 13.569 -29.992 1.00 31.41 C ATOM 509 C ALA A 33 5.825 14.797 -30.831 1.00 2.50 C ATOM 510 O ALA A 33 6.836 15.462 -30.601 1.00 72.05 O ATOM 511 CB ALA A 33 4.786 13.979 -28.708 1.00 42.30 C ATOM 0 H ALA A 33 7.549 13.354 -29.649 1.00 34.05 H new ATOM 0 HA ALA A 33 4.823 12.935 -30.574 1.00 31.41 H new ATOM 0 HB1 ALA A 33 3.891 14.552 -28.952 1.00 42.30 H new ATOM 0 HB2 ALA A 33 4.505 13.088 -28.147 1.00 42.30 H new ATOM 0 HB3 ALA A 33 5.456 14.592 -28.104 1.00 42.30 H new ATOM 517 N ARG A 34 4.970 15.093 -31.804 1.00 51.52 N ATOM 518 CA ARG A 34 5.175 16.242 -32.679 1.00 22.32 C ATOM 519 C ARG A 34 6.575 16.220 -33.285 1.00 24.11 C ATOM 520 O ARG A 34 7.277 17.231 -33.289 1.00 71.52 O ATOM 521 CB ARG A 34 4.963 17.544 -31.904 1.00 63.14 C ATOM 522 CG ARG A 34 3.527 17.759 -31.456 1.00 21.24 C ATOM 523 CD ARG A 34 3.193 19.238 -31.348 1.00 14.33 C ATOM 524 NE ARG A 34 2.445 19.716 -32.508 1.00 10.44 N ATOM 525 CZ ARG A 34 1.189 19.369 -32.767 1.00 25.50 C ATOM 526 NH1 ARG A 34 0.545 18.545 -31.953 1.00 34.43 N ATOM 527 NH2 ARG A 34 0.576 19.846 -33.843 1.00 23.43 N ATOM 0 H ARG A 34 4.129 14.553 -32.007 1.00 51.52 H new ATOM 0 HA ARG A 34 4.447 16.186 -33.488 1.00 22.32 H new ATOM 0 HB2 ARG A 34 5.612 17.545 -31.028 1.00 63.14 H new ATOM 0 HB3 ARG A 34 5.269 18.383 -32.529 1.00 63.14 H new ATOM 0 HG2 ARG A 34 2.849 17.282 -32.164 1.00 21.24 H new ATOM 0 HG3 ARG A 34 3.370 17.278 -30.491 1.00 21.24 H new ATOM 0 HD2 ARG A 34 2.610 19.413 -30.444 1.00 14.33 H new ATOM 0 HD3 ARG A 34 4.115 19.812 -31.249 1.00 14.33 H new ATOM 0 HE ARG A 34 2.913 20.351 -33.155 1.00 10.44 H new ATOM 0 HH11 ARG A 34 1.014 18.176 -31.126 1.00 34.43 H new ATOM 0 HH12 ARG A 34 -0.419 18.280 -32.154 1.00 34.43 H new ATOM 0 HH21 ARG A 34 1.069 20.480 -34.472 1.00 23.43 H new ATOM 0 HH22 ARG A 34 -0.388 19.579 -34.041 1.00 23.43 H new ATOM 541 N GLY A 35 6.976 15.059 -33.796 1.00 12.42 N ATOM 542 CA GLY A 35 8.290 14.927 -34.397 1.00 2.44 C ATOM 543 C GLY A 35 9.400 15.376 -33.467 1.00 23.42 C ATOM 544 O GLY A 35 10.471 15.784 -33.918 1.00 20.31 O ATOM 0 H GLY A 35 6.414 14.208 -33.804 1.00 12.42 H new ATOM 0 HA2 GLY A 35 8.455 13.887 -34.679 1.00 2.44 H new ATOM 0 HA3 GLY A 35 8.328 15.515 -35.314 1.00 2.44 H new ATOM 548 N HIS A 36 9.145 15.302 -32.164 1.00 63.43 N ATOM 549 CA HIS A 36 10.132 15.704 -31.168 1.00 53.31 C ATOM 550 C HIS A 36 10.301 14.625 -30.104 1.00 33.45 C ATOM 551 O HIS A 36 9.343 13.940 -29.743 1.00 44.54 O ATOM 552 CB HIS A 36 9.717 17.022 -30.513 1.00 43.31 C ATOM 553 CG HIS A 36 10.343 18.228 -31.144 1.00 64.44 C ATOM 554 ND1 HIS A 36 11.698 18.481 -31.103 1.00 62.32 N ATOM 555 CD2 HIS A 36 9.792 19.252 -31.837 1.00 33.34 C ATOM 556 CE1 HIS A 36 11.953 19.609 -31.741 1.00 53.12 C ATOM 557 NE2 HIS A 36 10.813 20.097 -32.196 1.00 74.32 N ATOM 0 H HIS A 36 8.264 14.968 -31.774 1.00 63.43 H new ATOM 0 HA HIS A 36 11.087 15.842 -31.674 1.00 53.31 H new ATOM 0 HB2 HIS A 36 8.632 17.118 -30.563 1.00 43.31 H new ATOM 0 HB3 HIS A 36 9.986 16.994 -29.457 1.00 43.31 H new ATOM 0 HD2 HIS A 36 8.744 19.380 -32.065 1.00 33.34 H new ATOM 0 HE1 HIS A 36 12.928 20.056 -31.869 1.00 53.12 H new ATOM 0 HE2 HIS A 36 10.708 20.961 -32.728 1.00 74.32 H new ATOM 565 N GLU A 37 11.524 14.478 -29.605 1.00 64.23 N ATOM 566 CA GLU A 37 11.818 13.480 -28.583 1.00 73.23 C ATOM 567 C GLU A 37 11.950 14.131 -27.209 1.00 72.44 C ATOM 568 O GLU A 37 12.703 15.089 -27.034 1.00 31.43 O ATOM 569 CB GLU A 37 13.104 12.727 -28.929 1.00 30.42 C ATOM 570 CG GLU A 37 14.340 13.610 -28.951 1.00 54.52 C ATOM 571 CD GLU A 37 15.471 13.011 -29.764 1.00 51.40 C ATOM 572 OE1 GLU A 37 15.388 13.042 -31.010 1.00 2.15 O ATOM 573 OE2 GLU A 37 16.439 12.512 -29.154 1.00 23.14 O ATOM 0 H GLU A 37 12.327 15.037 -29.892 1.00 64.23 H new ATOM 0 HA GLU A 37 10.989 12.773 -28.553 1.00 73.23 H new ATOM 0 HB2 GLU A 37 13.253 11.927 -28.204 1.00 30.42 H new ATOM 0 HB3 GLU A 37 12.987 12.255 -29.905 1.00 30.42 H new ATOM 0 HG2 GLU A 37 14.078 14.585 -29.363 1.00 54.52 H new ATOM 0 HG3 GLU A 37 14.681 13.777 -27.929 1.00 54.52 H new ATOM 580 N PHE A 38 11.212 13.604 -26.238 1.00 74.42 N ATOM 581 CA PHE A 38 11.244 14.133 -24.880 1.00 2.31 C ATOM 582 C PHE A 38 11.635 13.047 -23.882 1.00 14.12 C ATOM 583 O PHE A 38 10.875 12.109 -23.642 1.00 64.11 O ATOM 584 CB PHE A 38 9.881 14.720 -24.506 1.00 24.34 C ATOM 585 CG PHE A 38 9.364 15.718 -25.502 1.00 24.23 C ATOM 586 CD1 PHE A 38 10.136 16.806 -25.877 1.00 22.33 C ATOM 587 CD2 PHE A 38 8.107 15.568 -26.064 1.00 12.04 C ATOM 588 CE1 PHE A 38 9.662 17.726 -26.792 1.00 44.04 C ATOM 589 CE2 PHE A 38 7.628 16.485 -26.980 1.00 73.13 C ATOM 590 CZ PHE A 38 8.407 17.565 -27.346 1.00 21.22 C ATOM 0 H PHE A 38 10.584 12.811 -26.367 1.00 74.42 H new ATOM 0 HA PHE A 38 11.994 14.923 -24.842 1.00 2.31 H new ATOM 0 HB2 PHE A 38 9.159 13.909 -24.409 1.00 24.34 H new ATOM 0 HB3 PHE A 38 9.956 15.199 -23.530 1.00 24.34 H new ATOM 0 HD1 PHE A 38 11.119 16.936 -25.449 1.00 22.33 H new ATOM 0 HD2 PHE A 38 7.494 14.724 -25.783 1.00 12.04 H new ATOM 0 HE1 PHE A 38 10.273 18.571 -27.074 1.00 44.04 H new ATOM 0 HE2 PHE A 38 6.645 16.357 -27.409 1.00 73.13 H new ATOM 0 HZ PHE A 38 8.036 18.282 -28.064 1.00 21.22 H new ATOM 600 N GLU A 39 12.824 13.182 -23.304 1.00 42.51 N ATOM 601 CA GLU A 39 13.316 12.212 -22.333 1.00 60.02 C ATOM 602 C GLU A 39 12.976 12.646 -20.910 1.00 71.32 C ATOM 603 O GLU A 39 13.591 13.562 -20.365 1.00 14.31 O ATOM 604 CB GLU A 39 14.829 12.036 -22.476 1.00 62.15 C ATOM 605 CG GLU A 39 15.354 10.753 -21.854 1.00 43.11 C ATOM 606 CD GLU A 39 16.484 10.136 -22.655 1.00 61.13 C ATOM 607 OE1 GLU A 39 16.420 10.178 -23.902 1.00 22.44 O ATOM 608 OE2 GLU A 39 17.433 9.611 -22.035 1.00 13.10 O ATOM 0 H GLU A 39 13.464 13.954 -23.491 1.00 42.51 H new ATOM 0 HA GLU A 39 12.826 11.259 -22.531 1.00 60.02 H new ATOM 0 HB2 GLU A 39 15.089 12.050 -23.534 1.00 62.15 H new ATOM 0 HB3 GLU A 39 15.331 12.886 -22.013 1.00 62.15 H new ATOM 0 HG2 GLU A 39 15.702 10.960 -20.842 1.00 43.11 H new ATOM 0 HG3 GLU A 39 14.539 10.034 -21.770 1.00 43.11 H new ATOM 615 N VAL A 40 11.991 11.980 -20.314 1.00 44.23 N ATOM 616 CA VAL A 40 11.569 12.295 -18.955 1.00 12.50 C ATOM 617 C VAL A 40 12.099 11.267 -17.962 1.00 42.22 C ATOM 618 O VAL A 40 12.613 10.220 -18.354 1.00 1.11 O ATOM 619 CB VAL A 40 10.034 12.356 -18.844 1.00 72.42 C ATOM 620 CG1 VAL A 40 9.488 13.542 -19.624 1.00 1.34 C ATOM 621 CG2 VAL A 40 9.413 11.055 -19.333 1.00 4.51 C ATOM 0 H VAL A 40 11.471 11.219 -20.752 1.00 44.23 H new ATOM 0 HA VAL A 40 11.983 13.274 -18.714 1.00 12.50 H new ATOM 0 HB VAL A 40 9.768 12.488 -17.795 1.00 72.42 H new ATOM 0 HG11 VAL A 40 8.402 13.568 -19.534 1.00 1.34 H new ATOM 0 HG12 VAL A 40 9.908 14.465 -19.224 1.00 1.34 H new ATOM 0 HG13 VAL A 40 9.762 13.444 -20.674 1.00 1.34 H new ATOM 0 HG21 VAL A 40 8.328 11.115 -19.248 1.00 4.51 H new ATOM 0 HG22 VAL A 40 9.686 10.890 -20.375 1.00 4.51 H new ATOM 0 HG23 VAL A 40 9.779 10.227 -18.727 1.00 4.51 H new ATOM 631 N GLU A 41 11.970 11.574 -16.675 1.00 70.21 N ATOM 632 CA GLU A 41 12.437 10.675 -15.626 1.00 1.31 C ATOM 633 C GLU A 41 11.343 10.434 -14.590 1.00 21.42 C ATOM 634 O GLU A 41 10.732 11.375 -14.086 1.00 12.31 O ATOM 635 CB GLU A 41 13.680 11.252 -14.946 1.00 4.32 C ATOM 636 CG GLU A 41 14.144 10.449 -13.743 1.00 21.35 C ATOM 637 CD GLU A 41 15.651 10.287 -13.694 1.00 41.53 C ATOM 638 OE1 GLU A 41 16.347 11.289 -13.427 1.00 43.14 O ATOM 639 OE2 GLU A 41 16.134 9.159 -13.923 1.00 70.34 O ATOM 0 H GLU A 41 11.547 12.437 -16.334 1.00 70.21 H new ATOM 0 HA GLU A 41 12.693 9.721 -16.087 1.00 1.31 H new ATOM 0 HB2 GLU A 41 14.491 11.303 -15.673 1.00 4.32 H new ATOM 0 HB3 GLU A 41 13.470 12.274 -14.631 1.00 4.32 H new ATOM 0 HG2 GLU A 41 13.806 10.940 -12.831 1.00 21.35 H new ATOM 0 HG3 GLU A 41 13.677 9.464 -13.767 1.00 21.35 H new ATOM 646 N ALA A 42 11.102 9.164 -14.278 1.00 1.55 N ATOM 647 CA ALA A 42 10.084 8.798 -13.301 1.00 53.12 C ATOM 648 C ALA A 42 10.716 8.402 -11.971 1.00 74.01 C ATOM 649 O ALA A 42 11.504 7.458 -11.903 1.00 14.45 O ATOM 650 CB ALA A 42 9.223 7.664 -13.837 1.00 55.01 C ATOM 0 H ALA A 42 11.598 8.372 -14.688 1.00 1.55 H new ATOM 0 HA ALA A 42 9.452 9.669 -13.127 1.00 53.12 H new ATOM 0 HB1 ALA A 42 8.467 7.400 -13.097 1.00 55.01 H new ATOM 0 HB2 ALA A 42 8.734 7.982 -14.758 1.00 55.01 H new ATOM 0 HB3 ALA A 42 9.850 6.796 -14.040 1.00 55.01 H new ATOM 656 N LYS A 43 10.366 9.129 -10.915 1.00 51.14 N ATOM 657 CA LYS A 43 10.898 8.854 -9.586 1.00 50.01 C ATOM 658 C LYS A 43 9.786 8.433 -8.631 1.00 75.33 C ATOM 659 O LYS A 43 10.030 7.731 -7.649 1.00 51.34 O ATOM 660 CB LYS A 43 11.616 10.088 -9.036 1.00 42.52 C ATOM 661 CG LYS A 43 13.106 10.107 -9.330 1.00 62.42 C ATOM 662 CD LYS A 43 13.794 11.282 -8.655 1.00 75.33 C ATOM 663 CE LYS A 43 14.488 10.858 -7.370 1.00 63.03 C ATOM 664 NZ LYS A 43 15.954 11.115 -7.422 1.00 22.14 N ATOM 0 H LYS A 43 9.716 9.914 -10.954 1.00 51.14 H new ATOM 0 HA LYS A 43 11.611 8.034 -9.670 1.00 50.01 H new ATOM 0 HB2 LYS A 43 11.159 10.982 -9.460 1.00 42.52 H new ATOM 0 HB3 LYS A 43 11.467 10.134 -7.957 1.00 42.52 H new ATOM 0 HG2 LYS A 43 13.557 9.175 -8.988 1.00 62.42 H new ATOM 0 HG3 LYS A 43 13.264 10.162 -10.407 1.00 62.42 H new ATOM 0 HD2 LYS A 43 14.524 11.718 -9.337 1.00 75.33 H new ATOM 0 HD3 LYS A 43 13.060 12.057 -8.435 1.00 75.33 H new ATOM 0 HE2 LYS A 43 14.054 11.397 -6.528 1.00 63.03 H new ATOM 0 HE3 LYS A 43 14.311 9.797 -7.194 1.00 63.03 H new ATOM 0 HZ1 LYS A 43 16.391 10.813 -6.528 1.00 22.14 H new ATOM 0 HZ2 LYS A 43 16.372 10.581 -8.210 1.00 22.14 H new ATOM 0 HZ3 LYS A 43 16.123 12.131 -7.564 1.00 22.14 H new ATOM 678 N ASP A 44 8.564 8.864 -8.926 1.00 61.45 N ATOM 679 CA ASP A 44 7.414 8.529 -8.095 1.00 75.44 C ATOM 680 C ASP A 44 6.138 9.147 -8.659 1.00 11.12 C ATOM 681 O ASP A 44 6.155 9.765 -9.723 1.00 13.22 O ATOM 682 CB ASP A 44 7.637 9.008 -6.660 1.00 41.34 C ATOM 683 CG ASP A 44 8.180 10.422 -6.601 1.00 0.54 C ATOM 684 OD1 ASP A 44 9.415 10.588 -6.686 1.00 33.42 O ATOM 685 OD2 ASP A 44 7.370 11.364 -6.468 1.00 3.23 O ATOM 0 H ASP A 44 8.345 9.446 -9.734 1.00 61.45 H new ATOM 0 HA ASP A 44 7.301 7.445 -8.094 1.00 75.44 H new ATOM 0 HB2 ASP A 44 6.695 8.960 -6.113 1.00 41.34 H new ATOM 0 HB3 ASP A 44 8.331 8.334 -6.158 1.00 41.34 H new ATOM 690 N GLN A 45 5.034 8.975 -7.938 1.00 65.21 N ATOM 691 CA GLN A 45 3.750 9.515 -8.368 1.00 30.22 C ATOM 692 C GLN A 45 3.865 11.001 -8.691 1.00 71.20 C ATOM 693 O GLN A 45 3.143 11.518 -9.542 1.00 40.23 O ATOM 694 CB GLN A 45 2.693 9.297 -7.284 1.00 30.32 C ATOM 695 CG GLN A 45 2.981 10.047 -5.994 1.00 12.44 C ATOM 696 CD GLN A 45 2.018 9.685 -4.880 1.00 71.12 C ATOM 697 OE1 GLN A 45 1.062 8.938 -5.090 1.00 33.25 O ATOM 698 NE2 GLN A 45 2.266 10.213 -3.688 1.00 15.55 N ATOM 0 H GLN A 45 5.003 8.466 -7.054 1.00 65.21 H new ATOM 0 HA GLN A 45 3.447 8.988 -9.273 1.00 30.22 H new ATOM 0 HB2 GLN A 45 1.722 9.610 -7.667 1.00 30.32 H new ATOM 0 HB3 GLN A 45 2.622 8.231 -7.067 1.00 30.32 H new ATOM 0 HG2 GLN A 45 4.000 9.831 -5.673 1.00 12.44 H new ATOM 0 HG3 GLN A 45 2.927 11.119 -6.182 1.00 12.44 H new ATOM 0 HE21 GLN A 45 3.070 10.827 -3.560 1.00 15.55 H new ATOM 0 HE22 GLN A 45 1.652 10.005 -2.900 1.00 15.55 H new ATOM 707 N ASN A 46 4.777 11.682 -8.005 1.00 61.21 N ATOM 708 CA ASN A 46 4.986 13.109 -8.219 1.00 12.32 C ATOM 709 C ASN A 46 5.842 13.354 -9.457 1.00 43.43 C ATOM 710 O ASN A 46 7.055 13.544 -9.359 1.00 41.15 O ATOM 711 CB ASN A 46 5.651 13.738 -6.993 1.00 32.14 C ATOM 712 CG ASN A 46 5.408 15.232 -6.906 1.00 2.32 C ATOM 713 OD1 ASN A 46 5.612 15.963 -7.875 1.00 63.14 O ATOM 714 ND2 ASN A 46 4.971 15.694 -5.740 1.00 74.20 N ATOM 0 H ASN A 46 5.383 11.269 -7.296 1.00 61.21 H new ATOM 0 HA ASN A 46 4.012 13.574 -8.375 1.00 12.32 H new ATOM 0 HB2 ASN A 46 5.272 13.258 -6.091 1.00 32.14 H new ATOM 0 HB3 ASN A 46 6.724 13.549 -7.028 1.00 32.14 H new ATOM 0 HD21 ASN A 46 4.791 16.691 -5.622 1.00 74.20 H new ATOM 0 HD22 ASN A 46 4.815 15.052 -4.963 1.00 74.20 H new ATOM 721 N CYS A 47 5.203 13.350 -10.622 1.00 61.43 N ATOM 722 CA CYS A 47 5.905 13.571 -11.881 1.00 13.41 C ATOM 723 C CYS A 47 5.612 14.965 -12.428 1.00 50.45 C ATOM 724 O CYS A 47 4.469 15.423 -12.415 1.00 71.33 O ATOM 725 CB CYS A 47 5.499 12.513 -12.908 1.00 65.52 C ATOM 726 SG CYS A 47 6.244 10.875 -12.621 1.00 71.21 S ATOM 0 H CYS A 47 4.200 13.196 -10.721 1.00 61.43 H new ATOM 0 HA CYS A 47 6.975 13.491 -11.691 1.00 13.41 H new ATOM 0 HB2 CYS A 47 4.414 12.413 -12.901 1.00 65.52 H new ATOM 0 HB3 CYS A 47 5.781 12.860 -13.902 1.00 65.52 H new ATOM 731 N LYS A 48 6.653 15.636 -12.910 1.00 11.31 N ATOM 732 CA LYS A 48 6.509 16.977 -13.464 1.00 4.40 C ATOM 733 C LYS A 48 7.164 17.071 -14.838 1.00 44.24 C ATOM 734 O LYS A 48 8.248 16.531 -15.059 1.00 23.32 O ATOM 735 CB LYS A 48 7.129 18.010 -12.520 1.00 44.43 C ATOM 736 CG LYS A 48 8.645 17.934 -12.446 1.00 35.14 C ATOM 737 CD LYS A 48 9.137 18.008 -11.010 1.00 15.51 C ATOM 738 CE LYS A 48 10.337 18.933 -10.879 1.00 50.44 C ATOM 739 NZ LYS A 48 11.011 18.784 -9.560 1.00 43.21 N ATOM 0 H LYS A 48 7.606 15.273 -12.928 1.00 11.31 H new ATOM 0 HA LYS A 48 5.445 17.186 -13.573 1.00 4.40 H new ATOM 0 HB2 LYS A 48 6.839 19.009 -12.847 1.00 44.43 H new ATOM 0 HB3 LYS A 48 6.717 17.870 -11.521 1.00 44.43 H new ATOM 0 HG2 LYS A 48 8.986 17.004 -12.901 1.00 35.14 H new ATOM 0 HG3 LYS A 48 9.080 18.750 -13.023 1.00 35.14 H new ATOM 0 HD2 LYS A 48 8.332 18.362 -10.366 1.00 15.51 H new ATOM 0 HD3 LYS A 48 9.406 17.010 -10.665 1.00 15.51 H new ATOM 0 HE2 LYS A 48 11.049 18.720 -11.677 1.00 50.44 H new ATOM 0 HE3 LYS A 48 10.015 19.966 -11.007 1.00 50.44 H new ATOM 0 HZ1 LYS A 48 11.824 19.431 -9.510 1.00 43.21 H new ATOM 0 HZ2 LYS A 48 10.340 19.012 -8.799 1.00 43.21 H new ATOM 0 HZ3 LYS A 48 11.341 17.804 -9.448 1.00 43.21 H new ATOM 753 N VAL A 49 6.500 17.762 -15.760 1.00 22.14 N ATOM 754 CA VAL A 49 7.019 17.929 -17.112 1.00 23.31 C ATOM 755 C VAL A 49 8.453 18.447 -17.090 1.00 60.52 C ATOM 756 O VAL A 49 8.693 19.628 -16.838 1.00 62.41 O ATOM 757 CB VAL A 49 6.147 18.898 -17.932 1.00 64.11 C ATOM 758 CG1 VAL A 49 4.852 18.223 -18.355 1.00 73.04 C ATOM 759 CG2 VAL A 49 5.864 20.163 -17.136 1.00 31.31 C ATOM 0 H VAL A 49 5.601 18.215 -15.595 1.00 22.14 H new ATOM 0 HA VAL A 49 6.998 16.946 -17.583 1.00 23.31 H new ATOM 0 HB VAL A 49 6.693 19.178 -18.833 1.00 64.11 H new ATOM 0 HG11 VAL A 49 4.249 18.923 -18.933 1.00 73.04 H new ATOM 0 HG12 VAL A 49 5.080 17.349 -18.966 1.00 73.04 H new ATOM 0 HG13 VAL A 49 4.298 17.912 -17.469 1.00 73.04 H new ATOM 0 HG21 VAL A 49 5.247 20.837 -17.730 1.00 31.31 H new ATOM 0 HG22 VAL A 49 5.338 19.905 -16.217 1.00 31.31 H new ATOM 0 HG23 VAL A 49 6.804 20.656 -16.889 1.00 31.31 H new ATOM 769 N ILE A 50 9.402 17.555 -17.356 1.00 40.53 N ATOM 770 CA ILE A 50 10.812 17.923 -17.369 1.00 5.10 C ATOM 771 C ILE A 50 11.615 16.991 -18.270 1.00 44.22 C ATOM 772 O ILE A 50 11.264 15.823 -18.445 1.00 2.53 O ATOM 773 CB ILE A 50 11.415 17.893 -15.952 1.00 13.32 C ATOM 774 CG1 ILE A 50 12.818 18.504 -15.957 1.00 74.03 C ATOM 775 CG2 ILE A 50 11.454 16.467 -15.423 1.00 11.31 C ATOM 776 CD1 ILE A 50 13.270 18.990 -14.598 1.00 64.23 C ATOM 0 H ILE A 50 9.220 16.573 -17.565 1.00 40.53 H new ATOM 0 HA ILE A 50 10.869 18.940 -17.758 1.00 5.10 H new ATOM 0 HB ILE A 50 10.783 18.488 -15.292 1.00 13.32 H new ATOM 0 HG12 ILE A 50 13.527 17.762 -16.323 1.00 74.03 H new ATOM 0 HG13 ILE A 50 12.840 19.338 -16.658 1.00 74.03 H new ATOM 0 HG21 ILE A 50 11.883 16.462 -14.421 1.00 11.31 H new ATOM 0 HG22 ILE A 50 10.442 16.065 -15.387 1.00 11.31 H new ATOM 0 HG23 ILE A 50 12.066 15.851 -16.082 1.00 11.31 H new ATOM 0 HD11 ILE A 50 14.273 19.411 -14.677 1.00 64.23 H new ATOM 0 HD12 ILE A 50 12.583 19.756 -14.238 1.00 64.23 H new ATOM 0 HD13 ILE A 50 13.281 18.155 -13.898 1.00 64.23 H new ATOM 788 N LEU A 51 12.696 17.514 -18.839 1.00 70.33 N ATOM 789 CA LEU A 51 13.552 16.728 -19.722 1.00 14.12 C ATOM 790 C LEU A 51 14.952 16.584 -19.136 1.00 4.13 C ATOM 791 O LEU A 51 15.425 17.456 -18.405 1.00 34.42 O ATOM 792 CB LEU A 51 13.629 17.381 -21.103 1.00 60.21 C ATOM 793 CG LEU A 51 12.315 17.929 -21.661 1.00 3.41 C ATOM 794 CD1 LEU A 51 12.579 18.835 -22.854 1.00 34.01 C ATOM 795 CD2 LEU A 51 11.384 16.790 -22.049 1.00 14.52 C ATOM 0 H LEU A 51 13.001 18.478 -18.705 1.00 70.33 H new ATOM 0 HA LEU A 51 13.116 15.734 -19.821 1.00 14.12 H new ATOM 0 HB2 LEU A 51 14.349 18.198 -21.057 1.00 60.21 H new ATOM 0 HB3 LEU A 51 14.022 16.648 -21.808 1.00 60.21 H new ATOM 0 HG LEU A 51 11.830 18.519 -20.883 1.00 3.41 H new ATOM 0 HD11 LEU A 51 11.633 19.216 -23.238 1.00 34.01 H new ATOM 0 HD12 LEU A 51 13.207 19.670 -22.545 1.00 34.01 H new ATOM 0 HD13 LEU A 51 13.086 18.269 -23.635 1.00 34.01 H new ATOM 0 HD21 LEU A 51 10.454 17.199 -22.444 1.00 14.52 H new ATOM 0 HD22 LEU A 51 11.861 16.173 -22.810 1.00 14.52 H new ATOM 0 HD23 LEU A 51 11.169 16.181 -21.171 1.00 14.52 H new ATOM 807 N THR A 52 15.615 15.478 -19.463 1.00 15.54 N ATOM 808 CA THR A 52 16.962 15.220 -18.970 1.00 14.42 C ATOM 809 C THR A 52 18.010 15.837 -19.888 1.00 5.31 C ATOM 810 O THR A 52 19.208 15.618 -19.713 1.00 62.31 O ATOM 811 CB THR A 52 17.233 13.710 -18.842 1.00 31.45 C ATOM 812 OG1 THR A 52 16.978 13.058 -20.091 1.00 12.11 O ATOM 813 CG2 THR A 52 16.363 13.094 -17.756 1.00 22.21 C ATOM 0 H THR A 52 15.240 14.747 -20.067 1.00 15.54 H new ATOM 0 HA THR A 52 17.031 15.679 -17.984 1.00 14.42 H new ATOM 0 HB THR A 52 18.279 13.574 -18.569 1.00 31.45 H new ATOM 0 HG1 THR A 52 17.441 12.194 -20.110 1.00 12.11 H new ATOM 0 HG21 THR A 52 16.572 12.027 -17.684 1.00 22.21 H new ATOM 0 HG22 THR A 52 16.581 13.572 -16.801 1.00 22.21 H new ATOM 0 HG23 THR A 52 15.312 13.242 -18.004 1.00 22.21 H new ATOM 821 N ASN A 53 17.552 16.611 -20.867 1.00 1.15 N ATOM 822 CA ASN A 53 18.452 17.260 -21.813 1.00 1.53 C ATOM 823 C ASN A 53 18.716 18.707 -21.407 1.00 51.42 C ATOM 824 O ASN A 53 18.931 19.572 -22.256 1.00 22.41 O ATOM 825 CB ASN A 53 17.862 17.214 -23.224 1.00 23.13 C ATOM 826 CG ASN A 53 16.760 18.236 -23.424 1.00 2.33 C ATOM 827 OD1 ASN A 53 16.116 18.666 -22.467 1.00 11.12 O ATOM 828 ND2 ASN A 53 16.538 18.630 -24.672 1.00 45.43 N ATOM 0 H ASN A 53 16.563 16.804 -21.026 1.00 1.15 H new ATOM 0 HA ASN A 53 19.399 16.720 -21.805 1.00 1.53 H new ATOM 0 HB2 ASN A 53 18.654 17.391 -23.952 1.00 23.13 H new ATOM 0 HB3 ASN A 53 17.468 16.216 -23.418 1.00 23.13 H new ATOM 0 HD21 ASN A 53 15.809 19.316 -24.868 1.00 45.43 H new ATOM 0 HD22 ASN A 53 17.096 18.247 -25.435 1.00 45.43 H new ATOM 835 N GLY A 54 18.698 18.964 -20.103 1.00 31.55 N ATOM 836 CA GLY A 54 18.937 20.306 -19.607 1.00 0.32 C ATOM 837 C GLY A 54 17.907 21.300 -20.106 1.00 1.44 C ATOM 838 O GLY A 54 18.190 22.493 -20.224 1.00 61.21 O ATOM 0 H GLY A 54 18.522 18.266 -19.381 1.00 31.55 H new ATOM 0 HA2 GLY A 54 18.928 20.294 -18.517 1.00 0.32 H new ATOM 0 HA3 GLY A 54 19.931 20.632 -19.914 1.00 0.32 H new ATOM 842 N LYS A 55 16.708 20.810 -20.401 1.00 21.22 N ATOM 843 CA LYS A 55 15.631 21.662 -20.890 1.00 44.45 C ATOM 844 C LYS A 55 14.295 21.259 -20.275 1.00 4.33 C ATOM 845 O LYS A 55 14.131 20.131 -19.812 1.00 2.04 O ATOM 846 CB LYS A 55 15.546 21.585 -22.416 1.00 52.25 C ATOM 847 CG LYS A 55 15.261 22.922 -23.078 1.00 40.32 C ATOM 848 CD LYS A 55 16.520 23.529 -23.674 1.00 3.22 C ATOM 849 CE LYS A 55 16.214 24.802 -24.447 1.00 55.42 C ATOM 850 NZ LYS A 55 17.388 25.271 -25.233 1.00 64.55 N ATOM 0 H LYS A 55 16.457 19.825 -20.310 1.00 21.22 H new ATOM 0 HA LYS A 55 15.851 22.688 -20.595 1.00 44.45 H new ATOM 0 HB2 LYS A 55 16.485 21.190 -22.804 1.00 52.25 H new ATOM 0 HB3 LYS A 55 14.764 20.878 -22.693 1.00 52.25 H new ATOM 0 HG2 LYS A 55 14.514 22.790 -23.861 1.00 40.32 H new ATOM 0 HG3 LYS A 55 14.837 23.609 -22.345 1.00 40.32 H new ATOM 0 HD2 LYS A 55 17.231 23.748 -22.878 1.00 3.22 H new ATOM 0 HD3 LYS A 55 16.995 22.806 -24.336 1.00 3.22 H new ATOM 0 HE2 LYS A 55 15.374 24.625 -25.119 1.00 55.42 H new ATOM 0 HE3 LYS A 55 15.907 25.584 -23.752 1.00 55.42 H new ATOM 0 HZ1 LYS A 55 17.138 26.141 -25.745 1.00 64.55 H new ATOM 0 HZ2 LYS A 55 18.182 25.464 -24.589 1.00 64.55 H new ATOM 0 HZ3 LYS A 55 17.666 24.536 -25.914 1.00 64.55 H new ATOM 864 N GLN A 56 13.345 22.188 -20.275 1.00 14.12 N ATOM 865 CA GLN A 56 12.023 21.928 -19.717 1.00 21.35 C ATOM 866 C GLN A 56 10.967 21.883 -20.816 1.00 31.21 C ATOM 867 O GLN A 56 11.081 22.573 -21.828 1.00 64.45 O ATOM 868 CB GLN A 56 11.660 23.000 -18.688 1.00 4.21 C ATOM 869 CG GLN A 56 12.631 23.076 -17.520 1.00 53.12 C ATOM 870 CD GLN A 56 12.565 24.404 -16.792 1.00 14.01 C ATOM 871 OE1 GLN A 56 11.976 24.506 -15.715 1.00 40.01 O ATOM 872 NE2 GLN A 56 13.170 25.431 -17.377 1.00 11.13 N ATOM 0 H GLN A 56 13.466 23.127 -20.655 1.00 14.12 H new ATOM 0 HA GLN A 56 12.050 20.956 -19.224 1.00 21.35 H new ATOM 0 HB2 GLN A 56 11.624 23.970 -19.184 1.00 4.21 H new ATOM 0 HB3 GLN A 56 10.659 22.800 -18.305 1.00 4.21 H new ATOM 0 HG2 GLN A 56 12.414 22.270 -16.819 1.00 53.12 H new ATOM 0 HG3 GLN A 56 13.646 22.916 -17.885 1.00 53.12 H new ATOM 0 HE21 GLN A 56 13.646 25.301 -18.270 1.00 11.13 H new ATOM 0 HE22 GLN A 56 13.159 26.350 -16.934 1.00 11.13 H new ATOM 881 N ALA A 57 9.939 21.066 -20.609 1.00 41.11 N ATOM 882 CA ALA A 57 8.862 20.933 -21.582 1.00 32.41 C ATOM 883 C ALA A 57 8.299 22.296 -21.968 1.00 52.11 C ATOM 884 O ALA A 57 8.470 23.289 -21.260 1.00 21.51 O ATOM 885 CB ALA A 57 7.759 20.041 -21.029 1.00 42.44 C ATOM 0 H ALA A 57 9.830 20.487 -19.777 1.00 41.11 H new ATOM 0 HA ALA A 57 9.272 20.471 -22.480 1.00 32.41 H new ATOM 0 HB1 ALA A 57 6.961 19.950 -21.766 1.00 42.44 H new ATOM 0 HB2 ALA A 57 8.165 19.053 -20.810 1.00 42.44 H new ATOM 0 HB3 ALA A 57 7.360 20.480 -20.114 1.00 42.44 H new ATOM 891 N PRO A 58 7.611 22.349 -23.118 1.00 70.14 N ATOM 892 CA PRO A 58 7.009 23.586 -23.625 1.00 20.03 C ATOM 893 C PRO A 58 5.823 24.041 -22.781 1.00 2.20 C ATOM 894 O PRO A 58 5.566 23.494 -21.708 1.00 41.34 O ATOM 895 CB PRO A 58 6.548 23.205 -25.034 1.00 11.22 C ATOM 896 CG PRO A 58 6.343 21.731 -24.980 1.00 35.33 C ATOM 897 CD PRO A 58 7.368 21.205 -24.013 1.00 54.02 C ATOM 0 HA PRO A 58 7.711 24.420 -23.603 1.00 20.03 H new ATOM 0 HB2 PRO A 58 5.627 23.723 -25.303 1.00 11.22 H new ATOM 0 HB3 PRO A 58 7.295 23.474 -25.781 1.00 11.22 H new ATOM 0 HG2 PRO A 58 5.333 21.489 -24.648 1.00 35.33 H new ATOM 0 HG3 PRO A 58 6.470 21.283 -25.965 1.00 35.33 H new ATOM 0 HD2 PRO A 58 6.997 20.338 -23.466 1.00 54.02 H new ATOM 0 HD3 PRO A 58 8.279 20.893 -24.523 1.00 54.02 H new ATOM 905 N ASP A 59 5.104 25.044 -23.272 1.00 41.32 N ATOM 906 CA ASP A 59 3.944 25.572 -22.564 1.00 11.03 C ATOM 907 C ASP A 59 2.701 24.737 -22.858 1.00 44.42 C ATOM 908 O ASP A 59 1.684 24.859 -22.176 1.00 22.35 O ATOM 909 CB ASP A 59 3.699 27.030 -22.957 1.00 22.23 C ATOM 910 CG ASP A 59 4.330 28.006 -21.983 1.00 30.41 C ATOM 911 OD1 ASP A 59 5.260 27.600 -21.256 1.00 23.32 O ATOM 912 OD2 ASP A 59 3.893 29.175 -21.947 1.00 53.13 O ATOM 0 H ASP A 59 5.304 25.508 -24.158 1.00 41.32 H new ATOM 0 HA ASP A 59 4.149 25.522 -21.495 1.00 11.03 H new ATOM 0 HB2 ASP A 59 4.100 27.207 -23.955 1.00 22.23 H new ATOM 0 HB3 ASP A 59 2.626 27.214 -23.008 1.00 22.23 H new ATOM 917 N TRP A 60 2.791 23.892 -23.879 1.00 3.24 N ATOM 918 CA TRP A 60 1.674 23.038 -24.264 1.00 55.21 C ATOM 919 C TRP A 60 1.919 21.595 -23.838 1.00 71.11 C ATOM 920 O TRP A 60 1.354 20.663 -24.412 1.00 52.01 O ATOM 921 CB TRP A 60 1.451 23.106 -25.776 1.00 30.11 C ATOM 922 CG TRP A 60 2.707 22.913 -26.570 1.00 61.14 C ATOM 923 CD1 TRP A 60 3.608 23.876 -26.926 1.00 71.32 C ATOM 924 CD2 TRP A 60 3.200 21.681 -27.109 1.00 13.11 C ATOM 925 NE1 TRP A 60 4.631 23.317 -27.654 1.00 31.44 N ATOM 926 CE2 TRP A 60 4.404 21.972 -27.779 1.00 24.52 C ATOM 927 CE3 TRP A 60 2.742 20.361 -27.089 1.00 12.03 C ATOM 928 CZ2 TRP A 60 5.153 20.990 -28.422 1.00 63.21 C ATOM 929 CZ3 TRP A 60 3.486 19.388 -27.728 1.00 21.11 C ATOM 930 CH2 TRP A 60 4.681 19.706 -28.387 1.00 23.14 C ATOM 0 H TRP A 60 3.626 23.780 -24.455 1.00 3.24 H new ATOM 0 HA TRP A 60 0.780 23.400 -23.755 1.00 55.21 H new ATOM 0 HB2 TRP A 60 0.727 22.344 -26.064 1.00 30.11 H new ATOM 0 HB3 TRP A 60 1.015 24.072 -26.029 1.00 30.11 H new ATOM 0 HD1 TRP A 60 3.528 24.923 -26.673 1.00 71.32 H new ATOM 0 HE1 TRP A 60 5.430 23.822 -28.039 1.00 31.44 H new ATOM 0 HE3 TRP A 60 1.823 20.106 -26.583 1.00 12.03 H new ATOM 0 HZ2 TRP A 60 6.074 21.233 -28.931 1.00 63.21 H new ATOM 0 HZ3 TRP A 60 3.141 18.365 -27.719 1.00 21.11 H new ATOM 0 HH2 TRP A 60 5.240 18.923 -28.877 1.00 23.14 H new ATOM 941 N LEU A 61 2.764 21.416 -22.829 1.00 41.10 N ATOM 942 CA LEU A 61 3.084 20.085 -22.326 1.00 21.23 C ATOM 943 C LEU A 61 2.594 19.912 -20.892 1.00 12.44 C ATOM 944 O LEU A 61 2.623 20.852 -20.098 1.00 4.41 O ATOM 945 CB LEU A 61 4.593 19.841 -22.394 1.00 13.33 C ATOM 946 CG LEU A 61 5.042 18.640 -23.226 1.00 52.04 C ATOM 947 CD1 LEU A 61 4.304 17.383 -22.791 1.00 43.23 C ATOM 948 CD2 LEU A 61 4.819 18.905 -24.708 1.00 44.22 C ATOM 0 H LEU A 61 3.240 22.176 -22.343 1.00 41.10 H new ATOM 0 HA LEU A 61 2.575 19.354 -22.955 1.00 21.23 H new ATOM 0 HB2 LEU A 61 5.067 20.735 -22.798 1.00 13.33 H new ATOM 0 HB3 LEU A 61 4.966 19.714 -21.378 1.00 13.33 H new ATOM 0 HG LEU A 61 6.108 18.486 -23.061 1.00 52.04 H new ATOM 0 HD11 LEU A 61 4.637 16.538 -23.394 1.00 43.23 H new ATOM 0 HD12 LEU A 61 4.514 17.183 -21.740 1.00 43.23 H new ATOM 0 HD13 LEU A 61 3.232 17.525 -22.926 1.00 43.23 H new ATOM 0 HD21 LEU A 61 5.144 18.040 -25.285 1.00 44.22 H new ATOM 0 HD22 LEU A 61 3.760 19.085 -24.890 1.00 44.22 H new ATOM 0 HD23 LEU A 61 5.393 19.780 -25.012 1.00 44.22 H new ATOM 960 N ALA A 62 2.145 18.705 -20.566 1.00 70.43 N ATOM 961 CA ALA A 62 1.653 18.408 -19.227 1.00 35.21 C ATOM 962 C ALA A 62 1.914 16.952 -18.856 1.00 31.10 C ATOM 963 O ALA A 62 2.393 16.169 -19.676 1.00 3.23 O ATOM 964 CB ALA A 62 0.167 18.721 -19.129 1.00 73.35 C ATOM 0 H ALA A 62 2.112 17.916 -21.212 1.00 70.43 H new ATOM 0 HA ALA A 62 2.193 19.038 -18.521 1.00 35.21 H new ATOM 0 HB1 ALA A 62 -0.187 18.494 -18.123 1.00 73.35 H new ATOM 0 HB2 ALA A 62 0.003 19.777 -19.342 1.00 73.35 H new ATOM 0 HB3 ALA A 62 -0.381 18.116 -19.851 1.00 73.35 H new ATOM 970 N ALA A 63 1.596 16.596 -17.616 1.00 22.04 N ATOM 971 CA ALA A 63 1.796 15.234 -17.137 1.00 34.30 C ATOM 972 C ALA A 63 0.893 14.933 -15.945 1.00 5.01 C ATOM 973 O ALA A 63 1.028 15.542 -14.884 1.00 43.34 O ATOM 974 CB ALA A 63 3.255 15.013 -16.766 1.00 74.11 C ATOM 0 H ALA A 63 1.199 17.232 -16.925 1.00 22.04 H new ATOM 0 HA ALA A 63 1.530 14.550 -17.943 1.00 34.30 H new ATOM 0 HB1 ALA A 63 3.389 13.992 -16.410 1.00 74.11 H new ATOM 0 HB2 ALA A 63 3.882 15.177 -17.642 1.00 74.11 H new ATOM 0 HB3 ALA A 63 3.540 15.712 -15.980 1.00 74.11 H new ATOM 980 N GLU A 64 -0.026 13.991 -16.127 1.00 73.34 N ATOM 981 CA GLU A 64 -0.951 13.611 -15.066 1.00 15.50 C ATOM 982 C GLU A 64 -0.469 12.355 -14.347 1.00 30.10 C ATOM 983 O GLU A 64 0.348 11.590 -14.861 1.00 14.03 O ATOM 984 CB GLU A 64 -2.351 13.379 -15.638 1.00 54.22 C ATOM 985 CG GLU A 64 -3.256 14.597 -15.547 1.00 62.33 C ATOM 986 CD GLU A 64 -4.455 14.367 -14.648 1.00 72.34 C ATOM 987 OE1 GLU A 64 -5.207 13.402 -14.897 1.00 74.32 O ATOM 988 OE2 GLU A 64 -4.641 15.153 -13.696 1.00 31.44 O ATOM 0 H GLU A 64 -0.150 13.477 -16.999 1.00 73.34 H new ATOM 0 HA GLU A 64 -0.991 14.428 -14.345 1.00 15.50 H new ATOM 0 HB2 GLU A 64 -2.263 13.080 -16.682 1.00 54.22 H new ATOM 0 HB3 GLU A 64 -2.818 12.549 -15.107 1.00 54.22 H new ATOM 0 HG2 GLU A 64 -2.682 15.444 -15.171 1.00 62.33 H new ATOM 0 HG3 GLU A 64 -3.601 14.864 -16.546 1.00 62.33 H new