USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 489 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 66 SER OG : rot -70:sc= -0.27! USER MOD Set 1.2: A 96 TYR OH : rot 0:sc= 1.22 USER MOD Set 2.1: A 62 TYR OH : rot 166:sc= 0.78 USER MOD Set 2.2: A 86 ASN : amide:sc= 1.07 K(o=1.9,f=-4.5!) USER MOD Set 3.1: A 42 LYS NZ :NH3+ -171:sc= 1.18 (180deg=0) USER MOD Set 3.2: A 56 SER OG : rot -160:sc= 1.06 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 178:sc= 0.188 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -26:sc= 0.7 USER MOD Single : A 63 HIS : no HD1:sc= -1.34 K(o=-1.3,f=-0.16) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -171:sc= -0.0033 (180deg=-0.0992) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ -124:sc= 0.909 (180deg=0.275) USER MOD Single : A 81 HIS : no HD1:sc= -0.124 X(o=-0.12,f=-0.47) USER MOD Single : A 82 ASN : amide:sc= -6.59! C(o=-6.6!,f=-3.3!) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 THR OG1 : rot 76:sc= 0.289 USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot 39:sc= 1.48 USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N PHE A 39 -16.852 -0.149 -6.447 1.00 62.00 N ATOM 75 CA PHE A 39 -15.839 0.730 -5.863 1.00 61.34 C ATOM 76 C PHE A 39 -14.461 0.058 -5.924 1.00 4.14 C ATOM 77 O PHE A 39 -14.359 -1.169 -5.883 1.00 73.31 O ATOM 78 CB PHE A 39 -16.191 1.081 -4.411 1.00 0.30 C ATOM 79 CG PHE A 39 -17.478 1.850 -4.258 1.00 62.30 C ATOM 80 CD1 PHE A 39 -17.935 2.684 -5.270 1.00 54.01 C ATOM 81 CD2 PHE A 39 -18.229 1.744 -3.096 1.00 23.53 C ATOM 82 CE1 PHE A 39 -19.111 3.391 -5.127 1.00 24.50 C ATOM 83 CE2 PHE A 39 -19.405 2.453 -2.948 1.00 72.25 C ATOM 84 CZ PHE A 39 -19.845 3.277 -3.966 1.00 5.14 C ATOM 0 HA PHE A 39 -15.812 1.654 -6.441 1.00 61.34 H new ATOM 0 HB2 PHE A 39 -16.260 0.160 -3.832 1.00 0.30 H new ATOM 0 HB3 PHE A 39 -15.377 1.666 -3.983 1.00 0.30 H new ATOM 0 HD1 PHE A 39 -17.362 2.780 -6.181 1.00 54.01 H new ATOM 0 HD2 PHE A 39 -17.890 1.100 -2.298 1.00 23.53 H new ATOM 0 HE1 PHE A 39 -19.456 4.033 -5.924 1.00 24.50 H new ATOM 0 HE2 PHE A 39 -19.980 2.363 -2.038 1.00 72.25 H new ATOM 0 HZ PHE A 39 -20.764 3.832 -3.852 1.00 5.14 H new ATOM 94 N THR A 40 -13.403 0.855 -6.023 1.00 14.24 N ATOM 95 CA THR A 40 -12.049 0.310 -6.180 1.00 10.02 C ATOM 96 C THR A 40 -11.072 0.874 -5.142 1.00 3.13 C ATOM 97 O THR A 40 -11.149 2.040 -4.755 1.00 2.33 O ATOM 98 CB THR A 40 -11.489 0.575 -7.598 1.00 32.22 C ATOM 99 OG1 THR A 40 -11.458 1.986 -7.867 1.00 14.21 O ATOM 100 CG2 THR A 40 -12.324 -0.132 -8.663 1.00 24.31 C ATOM 0 H THR A 40 -13.450 1.874 -5.998 1.00 14.24 H new ATOM 0 HA THR A 40 -12.140 -0.765 -6.024 1.00 10.02 H new ATOM 0 HB THR A 40 -10.475 0.177 -7.634 1.00 32.22 H new ATOM 0 HG1 THR A 40 -11.100 2.140 -8.766 1.00 14.21 H new ATOM 0 HG21 THR A 40 -11.906 0.073 -9.649 1.00 24.31 H new ATOM 0 HG22 THR A 40 -12.312 -1.207 -8.480 1.00 24.31 H new ATOM 0 HG23 THR A 40 -13.351 0.232 -8.621 1.00 24.31 H new ATOM 108 N VAL A 41 -10.151 0.027 -4.695 1.00 74.30 N ATOM 109 CA VAL A 41 -9.145 0.403 -3.701 1.00 25.54 C ATOM 110 C VAL A 41 -7.767 0.619 -4.343 1.00 14.31 C ATOM 111 O VAL A 41 -7.268 -0.238 -5.071 1.00 12.33 O ATOM 112 CB VAL A 41 -9.028 -0.692 -2.613 1.00 54.24 C ATOM 113 CG1 VAL A 41 -7.933 -0.352 -1.603 1.00 24.02 C ATOM 114 CG2 VAL A 41 -10.371 -0.900 -1.912 1.00 55.24 C ATOM 0 H VAL A 41 -10.079 -0.940 -5.010 1.00 74.30 H new ATOM 0 HA VAL A 41 -9.470 1.341 -3.252 1.00 25.54 H new ATOM 0 HB VAL A 41 -8.749 -1.625 -3.103 1.00 54.24 H new ATOM 0 HG11 VAL A 41 -7.874 -1.139 -0.851 1.00 24.02 H new ATOM 0 HG12 VAL A 41 -6.976 -0.270 -2.118 1.00 24.02 H new ATOM 0 HG13 VAL A 41 -8.167 0.596 -1.118 1.00 24.02 H new ATOM 0 HG21 VAL A 41 -10.268 -1.673 -1.151 1.00 55.24 H new ATOM 0 HG22 VAL A 41 -10.684 0.032 -1.442 1.00 55.24 H new ATOM 0 HG23 VAL A 41 -11.119 -1.207 -2.643 1.00 55.24 H new ATOM 124 N LYS A 42 -7.155 1.765 -4.067 1.00 42.41 N ATOM 125 CA LYS A 42 -5.797 2.054 -4.536 1.00 3.53 C ATOM 126 C LYS A 42 -4.755 1.585 -3.516 1.00 5.01 C ATOM 127 O LYS A 42 -4.863 1.877 -2.332 1.00 41.12 O ATOM 128 CB LYS A 42 -5.621 3.562 -4.783 1.00 22.11 C ATOM 129 CG LYS A 42 -4.166 3.989 -4.992 1.00 21.43 C ATOM 130 CD LYS A 42 -3.567 3.413 -6.276 1.00 43.24 C ATOM 131 CE LYS A 42 -3.629 4.410 -7.425 1.00 72.25 C ATOM 132 NZ LYS A 42 -3.287 3.787 -8.732 1.00 15.31 N ATOM 0 H LYS A 42 -7.577 2.515 -3.519 1.00 42.41 H new ATOM 0 HA LYS A 42 -5.648 1.514 -5.471 1.00 3.53 H new ATOM 0 HB2 LYS A 42 -6.203 3.847 -5.659 1.00 22.11 H new ATOM 0 HB3 LYS A 42 -6.032 4.110 -3.935 1.00 22.11 H new ATOM 0 HG2 LYS A 42 -4.111 5.077 -5.025 1.00 21.43 H new ATOM 0 HG3 LYS A 42 -3.569 3.665 -4.139 1.00 21.43 H new ATOM 0 HD2 LYS A 42 -2.530 3.128 -6.098 1.00 43.24 H new ATOM 0 HD3 LYS A 42 -4.104 2.506 -6.553 1.00 43.24 H new ATOM 0 HE2 LYS A 42 -4.631 4.837 -7.479 1.00 72.25 H new ATOM 0 HE3 LYS A 42 -2.942 5.233 -7.227 1.00 72.25 H new ATOM 0 HZ1 LYS A 42 -3.193 4.528 -9.456 1.00 15.31 H new ATOM 0 HZ2 LYS A 42 -2.388 3.271 -8.646 1.00 15.31 H new ATOM 0 HZ3 LYS A 42 -4.040 3.126 -9.009 1.00 15.31 H new ATOM 146 N VAL A 43 -3.746 0.864 -3.983 1.00 42.12 N ATOM 147 CA VAL A 43 -2.628 0.461 -3.129 1.00 75.30 C ATOM 148 C VAL A 43 -1.340 1.178 -3.561 1.00 22.44 C ATOM 149 O VAL A 43 -0.833 0.955 -4.661 1.00 1.14 O ATOM 150 CB VAL A 43 -2.400 -1.070 -3.157 1.00 23.23 C ATOM 151 CG1 VAL A 43 -1.357 -1.469 -2.115 1.00 32.22 C ATOM 152 CG2 VAL A 43 -3.715 -1.820 -2.932 1.00 74.14 C ATOM 0 H VAL A 43 -3.675 0.544 -4.949 1.00 42.12 H new ATOM 0 HA VAL A 43 -2.884 0.746 -2.109 1.00 75.30 H new ATOM 0 HB VAL A 43 -2.024 -1.346 -4.142 1.00 23.23 H new ATOM 0 HG11 VAL A 43 -1.206 -2.548 -2.146 1.00 32.22 H new ATOM 0 HG12 VAL A 43 -0.415 -0.965 -2.331 1.00 32.22 H new ATOM 0 HG13 VAL A 43 -1.704 -1.179 -1.123 1.00 32.22 H new ATOM 0 HG21 VAL A 43 -3.530 -2.894 -2.956 1.00 74.14 H new ATOM 0 HG22 VAL A 43 -4.130 -1.545 -1.962 1.00 74.14 H new ATOM 0 HG23 VAL A 43 -4.423 -1.556 -3.717 1.00 74.14 H new ATOM 162 N GLU A 44 -0.829 2.048 -2.696 1.00 24.23 N ATOM 163 CA GLU A 44 0.380 2.827 -2.993 1.00 31.45 C ATOM 164 C GLU A 44 1.553 2.406 -2.094 1.00 1.04 C ATOM 165 O GLU A 44 1.360 1.998 -0.949 1.00 23.53 O ATOM 166 CB GLU A 44 0.102 4.326 -2.807 1.00 31.04 C ATOM 167 CG GLU A 44 -1.109 4.838 -3.583 1.00 21.14 C ATOM 168 CD GLU A 44 -1.323 6.337 -3.427 1.00 74.00 C ATOM 169 OE1 GLU A 44 -1.667 6.783 -2.312 1.00 24.42 O ATOM 170 OE2 GLU A 44 -1.151 7.079 -4.416 1.00 14.23 O ATOM 0 H GLU A 44 -1.232 2.236 -1.778 1.00 24.23 H new ATOM 0 HA GLU A 44 0.655 2.631 -4.029 1.00 31.45 H new ATOM 0 HB2 GLU A 44 -0.048 4.528 -1.746 1.00 31.04 H new ATOM 0 HB3 GLU A 44 0.983 4.889 -3.117 1.00 31.04 H new ATOM 0 HG2 GLU A 44 -0.983 4.602 -4.640 1.00 21.14 H new ATOM 0 HG3 GLU A 44 -2.001 4.312 -3.243 1.00 21.14 H new ATOM 177 N TYR A 45 2.771 2.521 -2.618 1.00 2.13 N ATOM 178 CA TYR A 45 3.981 2.147 -1.873 1.00 14.11 C ATOM 179 C TYR A 45 4.952 3.333 -1.817 1.00 11.34 C ATOM 180 O TYR A 45 5.575 3.681 -2.821 1.00 72.21 O ATOM 181 CB TYR A 45 4.648 0.938 -2.544 1.00 43.30 C ATOM 182 CG TYR A 45 3.726 -0.262 -2.689 1.00 64.11 C ATOM 183 CD1 TYR A 45 2.927 -0.416 -3.816 1.00 50.22 C ATOM 184 CD2 TYR A 45 3.656 -1.237 -1.700 1.00 72.34 C ATOM 185 CE1 TYR A 45 2.090 -1.506 -3.953 1.00 64.04 C ATOM 186 CE2 TYR A 45 2.822 -2.329 -1.830 1.00 74.14 C ATOM 187 CZ TYR A 45 2.042 -2.460 -2.956 1.00 51.01 C ATOM 188 OH TYR A 45 1.222 -3.556 -3.095 1.00 3.25 O ATOM 0 H TYR A 45 2.951 2.871 -3.559 1.00 2.13 H new ATOM 0 HA TYR A 45 3.707 1.877 -0.853 1.00 14.11 H new ATOM 0 HB2 TYR A 45 5.006 1.232 -3.531 1.00 43.30 H new ATOM 0 HB3 TYR A 45 5.522 0.646 -1.962 1.00 43.30 H new ATOM 0 HD1 TYR A 45 2.961 0.329 -4.597 1.00 50.22 H new ATOM 0 HD2 TYR A 45 4.265 -1.138 -0.814 1.00 72.34 H new ATOM 0 HE1 TYR A 45 1.476 -1.612 -4.835 1.00 64.04 H new ATOM 0 HE2 TYR A 45 2.782 -3.077 -1.052 1.00 74.14 H new ATOM 0 HH TYR A 45 1.331 -4.146 -2.320 1.00 3.25 H new ATOM 198 N VAL A 46 5.084 3.955 -0.643 1.00 4.33 N ATOM 199 CA VAL A 46 5.793 5.237 -0.534 1.00 61.01 C ATOM 200 C VAL A 46 7.009 5.194 0.410 1.00 41.42 C ATOM 201 O VAL A 46 7.061 4.426 1.372 1.00 60.11 O ATOM 202 CB VAL A 46 4.827 6.367 -0.078 1.00 11.24 C ATOM 203 CG1 VAL A 46 3.702 6.567 -1.102 1.00 64.41 C ATOM 204 CG2 VAL A 46 4.254 6.068 1.309 1.00 31.44 C ATOM 0 H VAL A 46 4.714 3.598 0.238 1.00 4.33 H new ATOM 0 HA VAL A 46 6.171 5.446 -1.535 1.00 61.01 H new ATOM 0 HB VAL A 46 5.397 7.294 -0.015 1.00 11.24 H new ATOM 0 HG11 VAL A 46 3.038 7.362 -0.763 1.00 64.41 H new ATOM 0 HG12 VAL A 46 4.132 6.840 -2.066 1.00 64.41 H new ATOM 0 HG13 VAL A 46 3.136 5.641 -1.206 1.00 64.41 H new ATOM 0 HG21 VAL A 46 3.581 6.873 1.606 1.00 31.44 H new ATOM 0 HG22 VAL A 46 3.704 5.127 1.280 1.00 31.44 H new ATOM 0 HG23 VAL A 46 5.068 5.991 2.030 1.00 31.44 H new ATOM 214 N ASP A 47 7.990 6.036 0.092 1.00 12.44 N ATOM 215 CA ASP A 47 9.204 6.218 0.892 1.00 50.01 C ATOM 216 C ASP A 47 8.908 6.984 2.200 1.00 14.43 C ATOM 217 O ASP A 47 7.825 7.551 2.370 1.00 64.31 O ATOM 218 CB ASP A 47 10.236 6.962 0.021 1.00 65.15 C ATOM 219 CG ASP A 47 11.373 7.612 0.794 1.00 55.53 C ATOM 220 OD1 ASP A 47 12.140 6.897 1.468 1.00 21.21 O ATOM 221 OD2 ASP A 47 11.498 8.850 0.726 1.00 13.33 O ATOM 0 H ASP A 47 7.965 6.622 -0.743 1.00 12.44 H new ATOM 0 HA ASP A 47 9.602 5.249 1.192 1.00 50.01 H new ATOM 0 HB2 ASP A 47 10.659 6.259 -0.697 1.00 65.15 H new ATOM 0 HB3 ASP A 47 9.719 7.731 -0.553 1.00 65.15 H new ATOM 226 N ALA A 48 9.882 7.000 3.110 1.00 12.41 N ATOM 227 CA ALA A 48 9.748 7.662 4.416 1.00 61.44 C ATOM 228 C ALA A 48 9.366 9.157 4.306 1.00 64.13 C ATOM 229 O ALA A 48 8.823 9.733 5.252 1.00 70.31 O ATOM 230 CB ALA A 48 11.047 7.509 5.204 1.00 74.20 C ATOM 0 H ALA A 48 10.789 6.555 2.966 1.00 12.41 H new ATOM 0 HA ALA A 48 8.928 7.171 4.939 1.00 61.44 H new ATOM 0 HB1 ALA A 48 10.946 8.000 6.172 1.00 74.20 H new ATOM 0 HB2 ALA A 48 11.258 6.450 5.355 1.00 74.20 H new ATOM 0 HB3 ALA A 48 11.866 7.967 4.649 1.00 74.20 H new ATOM 236 N ASP A 49 9.651 9.778 3.158 1.00 3.31 N ATOM 237 CA ASP A 49 9.317 11.191 2.931 1.00 71.14 C ATOM 238 C ASP A 49 7.916 11.352 2.322 1.00 3.25 C ATOM 239 O ASP A 49 7.417 12.470 2.164 1.00 73.42 O ATOM 240 CB ASP A 49 10.366 11.850 2.024 1.00 31.31 C ATOM 241 CG ASP A 49 11.657 12.147 2.764 1.00 73.44 C ATOM 242 OD1 ASP A 49 11.645 13.034 3.646 1.00 12.51 O ATOM 243 OD2 ASP A 49 12.684 11.497 2.477 1.00 53.11 O ATOM 0 H ASP A 49 10.113 9.326 2.369 1.00 3.31 H new ATOM 0 HA ASP A 49 9.319 11.689 3.901 1.00 71.14 H new ATOM 0 HB2 ASP A 49 10.576 11.195 1.179 1.00 31.31 H new ATOM 0 HB3 ASP A 49 9.961 12.776 1.616 1.00 31.31 H new ATOM 248 N GLY A 50 7.292 10.230 1.987 1.00 65.05 N ATOM 249 CA GLY A 50 5.944 10.247 1.438 1.00 12.40 C ATOM 250 C GLY A 50 5.896 10.292 -0.087 1.00 60.35 C ATOM 251 O GLY A 50 4.946 10.815 -0.666 1.00 64.34 O ATOM 0 H GLY A 50 7.697 9.299 2.086 1.00 65.05 H new ATOM 0 HA2 GLY A 50 5.411 9.361 1.782 1.00 12.40 H new ATOM 0 HA3 GLY A 50 5.412 11.112 1.834 1.00 12.40 H new ATOM 255 N ALA A 51 6.921 9.748 -0.736 1.00 63.34 N ATOM 256 CA ALA A 51 6.963 9.675 -2.203 1.00 44.31 C ATOM 257 C ALA A 51 6.846 8.223 -2.679 1.00 71.11 C ATOM 258 O ALA A 51 7.685 7.388 -2.345 1.00 62.45 O ATOM 259 CB ALA A 51 8.253 10.304 -2.721 1.00 15.12 C ATOM 0 H ALA A 51 7.738 9.349 -0.273 1.00 63.34 H new ATOM 0 HA ALA A 51 6.115 10.231 -2.602 1.00 44.31 H new ATOM 0 HB1 ALA A 51 8.275 10.245 -3.809 1.00 15.12 H new ATOM 0 HB2 ALA A 51 8.298 11.349 -2.413 1.00 15.12 H new ATOM 0 HB3 ALA A 51 9.109 9.768 -2.311 1.00 15.12 H new ATOM 265 N GLU A 52 5.800 7.918 -3.445 1.00 1.10 N ATOM 266 CA GLU A 52 5.564 6.545 -3.909 1.00 61.51 C ATOM 267 C GLU A 52 6.701 6.044 -4.818 1.00 33.33 C ATOM 268 O GLU A 52 6.845 6.437 -5.978 1.00 51.41 O ATOM 269 CB GLU A 52 4.196 6.441 -4.592 1.00 75.32 C ATOM 270 CG GLU A 52 4.094 7.262 -5.855 1.00 54.34 C ATOM 271 CD GLU A 52 2.665 7.532 -6.301 1.00 73.13 C ATOM 272 OE1 GLU A 52 2.101 6.713 -7.054 1.00 13.14 O ATOM 273 OE2 GLU A 52 2.106 8.581 -5.911 1.00 72.42 O ATOM 0 H GLU A 52 5.105 8.595 -3.758 1.00 1.10 H new ATOM 0 HA GLU A 52 5.556 5.890 -3.038 1.00 61.51 H new ATOM 0 HB2 GLU A 52 3.995 5.396 -4.829 1.00 75.32 H new ATOM 0 HB3 GLU A 52 3.424 6.764 -3.894 1.00 75.32 H new ATOM 0 HG2 GLU A 52 4.602 8.214 -5.700 1.00 54.34 H new ATOM 0 HG3 GLU A 52 4.623 6.746 -6.656 1.00 54.34 H new ATOM 280 N ILE A 53 7.498 5.155 -4.253 1.00 52.14 N ATOM 281 CA ILE A 53 8.715 4.638 -4.883 1.00 40.53 C ATOM 282 C ILE A 53 8.439 3.437 -5.792 1.00 40.41 C ATOM 283 O ILE A 53 9.367 2.836 -6.335 1.00 71.13 O ATOM 284 CB ILE A 53 9.704 4.200 -3.783 1.00 71.34 C ATOM 285 CG1 ILE A 53 8.986 3.239 -2.810 1.00 44.03 C ATOM 286 CG2 ILE A 53 10.262 5.420 -3.055 1.00 54.14 C ATOM 287 CD1 ILE A 53 9.803 2.830 -1.610 1.00 43.01 C ATOM 0 H ILE A 53 7.321 4.761 -3.329 1.00 52.14 H new ATOM 0 HA ILE A 53 9.129 5.438 -5.497 1.00 40.53 H new ATOM 0 HB ILE A 53 10.547 3.675 -4.232 1.00 71.34 H new ATOM 0 HG12 ILE A 53 8.068 3.714 -2.463 1.00 44.03 H new ATOM 0 HG13 ILE A 53 8.694 2.342 -3.356 1.00 44.03 H new ATOM 0 HG21 ILE A 53 10.958 5.095 -2.282 1.00 54.14 H new ATOM 0 HG22 ILE A 53 10.783 6.061 -3.766 1.00 54.14 H new ATOM 0 HG23 ILE A 53 9.444 5.976 -2.597 1.00 54.14 H new ATOM 0 HD11 ILE A 53 9.218 2.156 -0.984 1.00 43.01 H new ATOM 0 HD12 ILE A 53 10.709 2.323 -1.942 1.00 43.01 H new ATOM 0 HD13 ILE A 53 10.074 3.716 -1.035 1.00 43.01 H new ATOM 299 N ALA A 54 7.172 3.099 -5.971 1.00 62.43 N ATOM 300 CA ALA A 54 6.814 1.866 -6.676 1.00 12.01 C ATOM 301 C ALA A 54 5.463 1.985 -7.388 1.00 40.40 C ATOM 302 O ALA A 54 4.638 2.826 -7.026 1.00 13.55 O ATOM 303 CB ALA A 54 6.794 0.700 -5.690 1.00 70.21 C ATOM 0 H ALA A 54 6.378 3.650 -5.644 1.00 62.43 H new ATOM 0 HA ALA A 54 7.567 1.685 -7.443 1.00 12.01 H new ATOM 0 HB1 ALA A 54 6.527 -0.217 -6.216 1.00 70.21 H new ATOM 0 HB2 ALA A 54 7.780 0.587 -5.240 1.00 70.21 H new ATOM 0 HB3 ALA A 54 6.060 0.897 -4.909 1.00 70.21 H new ATOM 309 N PRO A 55 5.232 1.162 -8.436 1.00 40.32 N ATOM 310 CA PRO A 55 3.926 1.093 -9.117 1.00 32.10 C ATOM 311 C PRO A 55 2.765 0.838 -8.149 1.00 42.22 C ATOM 312 O PRO A 55 2.906 0.118 -7.158 1.00 11.13 O ATOM 313 CB PRO A 55 4.093 -0.085 -10.084 1.00 3.04 C ATOM 314 CG PRO A 55 5.559 -0.142 -10.351 1.00 51.33 C ATOM 315 CD PRO A 55 6.222 0.255 -9.057 1.00 12.41 C ATOM 0 HA PRO A 55 3.675 2.034 -9.607 1.00 32.10 H new ATOM 0 HB2 PRO A 55 3.733 -1.015 -9.643 1.00 3.04 H new ATOM 0 HB3 PRO A 55 3.528 0.072 -11.003 1.00 3.04 H new ATOM 0 HG2 PRO A 55 5.863 -1.143 -10.656 1.00 51.33 H new ATOM 0 HG3 PRO A 55 5.837 0.536 -11.158 1.00 51.33 H new ATOM 0 HD2 PRO A 55 6.426 -0.611 -8.427 1.00 12.41 H new ATOM 0 HD3 PRO A 55 7.175 0.756 -9.229 1.00 12.41 H new ATOM 323 N SER A 56 1.613 1.422 -8.447 1.00 0.14 N ATOM 324 CA SER A 56 0.450 1.321 -7.566 1.00 74.10 C ATOM 325 C SER A 56 -0.597 0.349 -8.129 1.00 41.41 C ATOM 326 O SER A 56 -0.716 0.173 -9.342 1.00 63.34 O ATOM 327 CB SER A 56 -0.169 2.706 -7.355 1.00 2.40 C ATOM 328 OG SER A 56 -0.681 3.243 -8.566 1.00 23.31 O ATOM 0 H SER A 56 1.455 1.972 -9.292 1.00 0.14 H new ATOM 0 HA SER A 56 0.786 0.928 -6.606 1.00 74.10 H new ATOM 0 HB2 SER A 56 -0.971 2.638 -6.620 1.00 2.40 H new ATOM 0 HB3 SER A 56 0.582 3.382 -6.946 1.00 2.40 H new ATOM 0 HG SER A 56 -0.774 4.215 -8.480 1.00 23.31 H new ATOM 334 N ASP A 57 -1.360 -0.274 -7.238 1.00 3.41 N ATOM 335 CA ASP A 57 -2.350 -1.287 -7.628 1.00 13.42 C ATOM 336 C ASP A 57 -3.789 -0.799 -7.411 1.00 60.45 C ATOM 337 O ASP A 57 -4.030 0.189 -6.715 1.00 72.44 O ATOM 338 CB ASP A 57 -2.120 -2.586 -6.844 1.00 51.33 C ATOM 339 CG ASP A 57 -0.982 -3.420 -7.412 1.00 73.41 C ATOM 340 OD1 ASP A 57 -1.228 -4.196 -8.362 1.00 64.05 O ATOM 341 OD2 ASP A 57 0.159 -3.316 -6.917 1.00 23.24 O ATOM 0 H ASP A 57 -1.316 -0.098 -6.234 1.00 3.41 H new ATOM 0 HA ASP A 57 -2.218 -1.474 -8.694 1.00 13.42 H new ATOM 0 HB2 ASP A 57 -1.904 -2.344 -5.803 1.00 51.33 H new ATOM 0 HB3 ASP A 57 -3.036 -3.177 -6.850 1.00 51.33 H new ATOM 346 N THR A 58 -4.742 -1.511 -8.015 1.00 30.42 N ATOM 347 CA THR A 58 -6.169 -1.193 -7.873 1.00 42.44 C ATOM 348 C THR A 58 -6.993 -2.466 -7.623 1.00 13.11 C ATOM 349 O THR A 58 -7.226 -3.256 -8.539 1.00 71.11 O ATOM 350 CB THR A 58 -6.729 -0.468 -9.125 1.00 75.01 C ATOM 351 OG1 THR A 58 -5.983 0.734 -9.383 1.00 31.02 O ATOM 352 CG2 THR A 58 -8.206 -0.121 -8.946 1.00 64.21 C ATOM 0 H THR A 58 -4.552 -2.317 -8.611 1.00 30.42 H new ATOM 0 HA THR A 58 -6.255 -0.525 -7.016 1.00 42.44 H new ATOM 0 HB THR A 58 -6.630 -1.146 -9.973 1.00 75.01 H new ATOM 0 HG1 THR A 58 -6.346 1.180 -10.176 1.00 31.02 H new ATOM 0 HG21 THR A 58 -8.571 0.386 -9.839 1.00 64.21 H new ATOM 0 HG22 THR A 58 -8.778 -1.035 -8.788 1.00 64.21 H new ATOM 0 HG23 THR A 58 -8.324 0.534 -8.083 1.00 64.21 H new ATOM 360 N LEU A 59 -7.426 -2.661 -6.380 1.00 12.23 N ATOM 361 CA LEU A 59 -8.213 -3.841 -6.002 1.00 23.54 C ATOM 362 C LEU A 59 -9.719 -3.606 -6.204 1.00 11.32 C ATOM 363 O LEU A 59 -10.264 -2.601 -5.757 1.00 34.44 O ATOM 364 CB LEU A 59 -7.941 -4.212 -4.535 1.00 34.12 C ATOM 365 CG LEU A 59 -6.482 -4.571 -4.204 1.00 73.40 C ATOM 366 CD1 LEU A 59 -6.318 -4.869 -2.715 1.00 33.20 C ATOM 367 CD2 LEU A 59 -6.017 -5.758 -5.046 1.00 41.31 C ATOM 0 H LEU A 59 -7.246 -2.016 -5.611 1.00 12.23 H new ATOM 0 HA LEU A 59 -7.907 -4.662 -6.651 1.00 23.54 H new ATOM 0 HB2 LEU A 59 -8.243 -3.376 -3.905 1.00 34.12 H new ATOM 0 HB3 LEU A 59 -8.575 -5.058 -4.268 1.00 34.12 H new ATOM 0 HG LEU A 59 -5.858 -3.711 -4.447 1.00 73.40 H new ATOM 0 HD11 LEU A 59 -5.278 -5.120 -2.507 1.00 33.20 H new ATOM 0 HD12 LEU A 59 -6.603 -3.991 -2.135 1.00 33.20 H new ATOM 0 HD13 LEU A 59 -6.956 -5.709 -2.440 1.00 33.20 H new ATOM 0 HD21 LEU A 59 -4.983 -5.997 -4.798 1.00 41.31 H new ATOM 0 HD22 LEU A 59 -6.649 -6.621 -4.838 1.00 41.31 H new ATOM 0 HD23 LEU A 59 -6.087 -5.503 -6.104 1.00 41.31 H new ATOM 379 N THR A 60 -10.383 -4.542 -6.883 1.00 0.13 N ATOM 380 CA THR A 60 -11.845 -4.469 -7.085 1.00 64.33 C ATOM 381 C THR A 60 -12.574 -5.551 -6.271 1.00 4.13 C ATOM 382 O THR A 60 -13.798 -5.686 -6.337 1.00 45.23 O ATOM 383 CB THR A 60 -12.226 -4.612 -8.585 1.00 42.55 C ATOM 384 OG1 THR A 60 -13.647 -4.462 -8.764 1.00 55.24 O ATOM 385 CG2 THR A 60 -11.780 -5.964 -9.138 1.00 25.34 C ATOM 0 H THR A 60 -9.941 -5.359 -7.304 1.00 0.13 H new ATOM 0 HA THR A 60 -12.160 -3.485 -6.737 1.00 64.33 H new ATOM 0 HB THR A 60 -11.711 -3.823 -9.133 1.00 42.55 H new ATOM 0 HG1 THR A 60 -14.110 -4.718 -7.939 1.00 55.24 H new ATOM 0 HG21 THR A 60 -12.059 -6.037 -10.189 1.00 25.34 H new ATOM 0 HG22 THR A 60 -10.698 -6.057 -9.043 1.00 25.34 H new ATOM 0 HG23 THR A 60 -12.264 -6.764 -8.578 1.00 25.34 H new ATOM 393 N ASP A 61 -11.805 -6.325 -5.510 1.00 23.44 N ATOM 394 CA ASP A 61 -12.349 -7.379 -4.649 1.00 41.25 C ATOM 395 C ASP A 61 -13.009 -6.783 -3.396 1.00 4.41 C ATOM 396 O ASP A 61 -12.436 -5.908 -2.748 1.00 44.21 O ATOM 397 CB ASP A 61 -11.219 -8.329 -4.242 1.00 62.33 C ATOM 398 CG ASP A 61 -10.524 -8.946 -5.442 1.00 25.13 C ATOM 399 OD1 ASP A 61 -9.846 -8.210 -6.191 1.00 31.05 O ATOM 400 OD2 ASP A 61 -10.649 -10.170 -5.647 1.00 31.33 O ATOM 0 H ASP A 61 -10.789 -6.242 -5.471 1.00 23.44 H new ATOM 0 HA ASP A 61 -13.112 -7.925 -5.203 1.00 41.25 H new ATOM 0 HB2 ASP A 61 -10.489 -7.786 -3.642 1.00 62.33 H new ATOM 0 HB3 ASP A 61 -11.623 -9.121 -3.612 1.00 62.33 H new ATOM 405 N TYR A 62 -14.208 -7.272 -3.051 1.00 53.25 N ATOM 406 CA TYR A 62 -14.934 -6.779 -1.872 1.00 4.21 C ATOM 407 C TYR A 62 -14.031 -6.758 -0.629 1.00 15.13 C ATOM 408 O TYR A 62 -13.857 -5.721 0.006 1.00 3.30 O ATOM 409 CB TYR A 62 -16.188 -7.623 -1.599 1.00 50.44 C ATOM 410 CG TYR A 62 -16.913 -7.230 -0.320 1.00 10.14 C ATOM 411 CD1 TYR A 62 -17.692 -6.076 -0.263 1.00 33.25 C ATOM 412 CD2 TYR A 62 -16.808 -8.006 0.831 1.00 41.14 C ATOM 413 CE1 TYR A 62 -18.340 -5.710 0.902 1.00 2.40 C ATOM 414 CE2 TYR A 62 -17.456 -7.645 1.997 1.00 44.54 C ATOM 415 CZ TYR A 62 -18.220 -6.498 2.027 1.00 25.11 C ATOM 416 OH TYR A 62 -18.858 -6.130 3.190 1.00 51.44 O ATOM 0 H TYR A 62 -14.694 -8.005 -3.568 1.00 53.25 H new ATOM 0 HA TYR A 62 -15.245 -5.757 -2.088 1.00 4.21 H new ATOM 0 HB2 TYR A 62 -16.873 -7.526 -2.441 1.00 50.44 H new ATOM 0 HB3 TYR A 62 -15.904 -8.674 -1.539 1.00 50.44 H new ATOM 0 HD1 TYR A 62 -17.791 -5.458 -1.143 1.00 33.25 H new ATOM 0 HD2 TYR A 62 -16.210 -8.905 0.812 1.00 41.14 H new ATOM 0 HE1 TYR A 62 -18.938 -4.811 0.931 1.00 2.40 H new ATOM 0 HE2 TYR A 62 -17.364 -8.259 2.881 1.00 44.54 H new ATOM 0 HH TYR A 62 -18.870 -6.888 3.811 1.00 51.44 H new ATOM 426 N HIS A 63 -13.464 -7.904 -0.272 1.00 12.41 N ATOM 427 CA HIS A 63 -12.473 -7.949 0.805 1.00 74.15 C ATOM 428 C HIS A 63 -11.081 -7.614 0.262 1.00 73.24 C ATOM 429 O HIS A 63 -10.320 -8.506 -0.128 1.00 72.35 O ATOM 430 CB HIS A 63 -12.465 -9.320 1.504 1.00 20.33 C ATOM 431 CG HIS A 63 -13.223 -9.349 2.797 1.00 1.23 C ATOM 432 ND1 HIS A 63 -13.946 -10.438 3.226 1.00 64.53 N ATOM 433 CD2 HIS A 63 -13.324 -8.425 3.781 1.00 11.45 C ATOM 434 CE1 HIS A 63 -14.459 -10.184 4.411 1.00 10.32 C ATOM 435 NE2 HIS A 63 -14.095 -8.970 4.774 1.00 63.32 N ATOM 0 H HIS A 63 -13.667 -8.806 -0.704 1.00 12.41 H new ATOM 0 HA HIS A 63 -12.750 -7.200 1.547 1.00 74.15 H new ATOM 0 HB2 HIS A 63 -12.890 -10.063 0.829 1.00 20.33 H new ATOM 0 HB3 HIS A 63 -11.433 -9.614 1.693 1.00 20.33 H new ATOM 0 HD2 HIS A 63 -12.879 -7.441 3.783 1.00 11.45 H new ATOM 0 HE1 HIS A 63 -15.075 -10.857 4.989 1.00 10.32 H new ATOM 0 HE2 HIS A 63 -14.346 -8.512 5.650 1.00 63.32 H new ATOM 444 N TYR A 64 -10.761 -6.326 0.214 1.00 42.42 N ATOM 445 CA TYR A 64 -9.460 -5.884 -0.281 1.00 34.14 C ATOM 446 C TYR A 64 -8.342 -6.239 0.715 1.00 65.21 C ATOM 447 O TYR A 64 -8.117 -5.551 1.709 1.00 4.55 O ATOM 448 CB TYR A 64 -9.461 -4.372 -0.605 1.00 51.21 C ATOM 449 CG TYR A 64 -9.685 -3.453 0.589 1.00 33.23 C ATOM 450 CD1 TYR A 64 -10.961 -3.221 1.083 1.00 22.00 C ATOM 451 CD2 TYR A 64 -8.615 -2.817 1.222 1.00 5.41 C ATOM 452 CE1 TYR A 64 -11.168 -2.390 2.168 1.00 40.41 C ATOM 453 CE2 TYR A 64 -8.817 -1.990 2.310 1.00 13.42 C ATOM 454 CZ TYR A 64 -10.095 -1.780 2.777 1.00 33.01 C ATOM 455 OH TYR A 64 -10.305 -0.963 3.866 1.00 12.45 O ATOM 0 H TYR A 64 -11.380 -5.572 0.510 1.00 42.42 H new ATOM 0 HA TYR A 64 -9.262 -6.416 -1.211 1.00 34.14 H new ATOM 0 HB2 TYR A 64 -8.508 -4.115 -1.067 1.00 51.21 H new ATOM 0 HB3 TYR A 64 -10.237 -4.176 -1.345 1.00 51.21 H new ATOM 0 HD1 TYR A 64 -11.807 -3.698 0.611 1.00 22.00 H new ATOM 0 HD2 TYR A 64 -7.612 -2.974 0.854 1.00 5.41 H new ATOM 0 HE1 TYR A 64 -12.169 -2.220 2.537 1.00 40.41 H new ATOM 0 HE2 TYR A 64 -7.977 -1.511 2.791 1.00 13.42 H new ATOM 0 HH TYR A 64 -9.447 -0.610 4.181 1.00 12.45 H new ATOM 465 N VAL A 65 -7.678 -7.358 0.469 1.00 21.55 N ATOM 466 CA VAL A 65 -6.506 -7.740 1.249 1.00 60.34 C ATOM 467 C VAL A 65 -5.237 -7.520 0.415 1.00 52.11 C ATOM 468 O VAL A 65 -4.980 -8.242 -0.553 1.00 61.33 O ATOM 469 CB VAL A 65 -6.594 -9.220 1.709 1.00 43.21 C ATOM 470 CG1 VAL A 65 -5.398 -9.588 2.590 1.00 63.35 C ATOM 471 CG2 VAL A 65 -7.917 -9.483 2.440 1.00 63.34 C ATOM 0 H VAL A 65 -7.930 -8.020 -0.265 1.00 21.55 H new ATOM 0 HA VAL A 65 -6.468 -7.115 2.141 1.00 60.34 H new ATOM 0 HB VAL A 65 -6.566 -9.855 0.823 1.00 43.21 H new ATOM 0 HG11 VAL A 65 -5.481 -10.630 2.900 1.00 63.35 H new ATOM 0 HG12 VAL A 65 -4.475 -9.450 2.027 1.00 63.35 H new ATOM 0 HG13 VAL A 65 -5.384 -8.947 3.471 1.00 63.35 H new ATOM 0 HG21 VAL A 65 -7.958 -10.526 2.754 1.00 63.34 H new ATOM 0 HG22 VAL A 65 -7.983 -8.838 3.316 1.00 63.34 H new ATOM 0 HG23 VAL A 65 -8.751 -9.272 1.770 1.00 63.34 H new ATOM 481 N SER A 66 -4.453 -6.514 0.787 1.00 32.44 N ATOM 482 CA SER A 66 -3.259 -6.139 0.020 1.00 4.33 C ATOM 483 C SER A 66 -1.983 -6.697 0.652 1.00 73.45 C ATOM 484 O SER A 66 -2.006 -7.236 1.759 1.00 23.32 O ATOM 485 CB SER A 66 -3.153 -4.613 -0.091 1.00 74.33 C ATOM 486 OG SER A 66 -2.990 -4.017 1.186 1.00 21.31 O ATOM 0 H SER A 66 -4.618 -5.940 1.614 1.00 32.44 H new ATOM 0 HA SER A 66 -3.363 -6.571 -0.975 1.00 4.33 H new ATOM 0 HB2 SER A 66 -2.309 -4.350 -0.729 1.00 74.33 H new ATOM 0 HB3 SER A 66 -4.049 -4.217 -0.569 1.00 74.33 H new ATOM 0 HG SER A 66 -3.822 -4.103 1.696 1.00 21.31 H new ATOM 492 N THR A 67 -0.870 -6.567 -0.063 1.00 34.24 N ATOM 493 CA THR A 67 0.424 -7.079 0.403 1.00 33.41 C ATOM 494 C THR A 67 1.566 -6.093 0.107 1.00 31.21 C ATOM 495 O THR A 67 1.498 -5.320 -0.855 1.00 33.52 O ATOM 496 CB THR A 67 0.762 -8.435 -0.270 1.00 53.22 C ATOM 497 OG1 THR A 67 0.829 -8.275 -1.695 1.00 41.41 O ATOM 498 CG2 THR A 67 -0.276 -9.503 0.072 1.00 45.42 C ATOM 0 H THR A 67 -0.834 -6.109 -0.974 1.00 34.24 H new ATOM 0 HA THR A 67 0.334 -7.211 1.481 1.00 33.41 H new ATOM 0 HB THR A 67 1.730 -8.761 0.111 1.00 53.22 H new ATOM 0 HG1 THR A 67 1.045 -9.136 -2.111 1.00 41.41 H new ATOM 0 HG21 THR A 67 -0.008 -10.440 -0.416 1.00 45.42 H new ATOM 0 HG22 THR A 67 -0.304 -9.651 1.152 1.00 45.42 H new ATOM 0 HG23 THR A 67 -1.258 -9.181 -0.275 1.00 45.42 H new ATOM 506 N PRO A 68 2.625 -6.088 0.946 1.00 2.35 N ATOM 507 CA PRO A 68 3.851 -5.319 0.668 1.00 45.44 C ATOM 508 C PRO A 68 4.653 -5.901 -0.512 1.00 32.04 C ATOM 509 O PRO A 68 4.363 -6.997 -1.000 1.00 55.15 O ATOM 510 CB PRO A 68 4.649 -5.432 1.977 1.00 63.42 C ATOM 511 CG PRO A 68 4.152 -6.684 2.625 1.00 2.04 C ATOM 512 CD PRO A 68 2.702 -6.805 2.239 1.00 52.32 C ATOM 0 HA PRO A 68 3.632 -4.291 0.378 1.00 45.44 H new ATOM 0 HB2 PRO A 68 5.720 -5.486 1.783 1.00 63.42 H new ATOM 0 HB3 PRO A 68 4.484 -4.564 2.616 1.00 63.42 H new ATOM 0 HG2 PRO A 68 4.719 -7.551 2.286 1.00 2.04 H new ATOM 0 HG3 PRO A 68 4.264 -6.634 3.708 1.00 2.04 H new ATOM 0 HD2 PRO A 68 2.400 -7.847 2.138 1.00 52.32 H new ATOM 0 HD3 PRO A 68 2.049 -6.355 2.987 1.00 52.32 H new ATOM 520 N LYS A 69 5.670 -5.167 -0.964 1.00 31.53 N ATOM 521 CA LYS A 69 6.495 -5.592 -2.103 1.00 72.53 C ATOM 522 C LYS A 69 7.994 -5.492 -1.783 1.00 3.05 C ATOM 523 O LYS A 69 8.449 -4.537 -1.149 1.00 1.44 O ATOM 524 CB LYS A 69 6.178 -4.743 -3.348 1.00 1.43 C ATOM 525 CG LYS A 69 4.769 -4.947 -3.902 1.00 13.21 C ATOM 526 CD LYS A 69 4.536 -4.109 -5.159 1.00 4.13 C ATOM 527 CE LYS A 69 3.135 -4.314 -5.726 1.00 1.32 C ATOM 528 NZ LYS A 69 2.918 -5.705 -6.202 1.00 21.54 N ATOM 0 H LYS A 69 5.946 -4.272 -0.560 1.00 31.53 H new ATOM 0 HA LYS A 69 6.255 -6.636 -2.305 1.00 72.53 H new ATOM 0 HB2 LYS A 69 6.310 -3.690 -3.099 1.00 1.43 H new ATOM 0 HB3 LYS A 69 6.901 -4.979 -4.129 1.00 1.43 H new ATOM 0 HG2 LYS A 69 4.616 -6.001 -4.133 1.00 13.21 H new ATOM 0 HG3 LYS A 69 4.035 -4.677 -3.142 1.00 13.21 H new ATOM 0 HD2 LYS A 69 4.682 -3.055 -4.925 1.00 4.13 H new ATOM 0 HD3 LYS A 69 5.276 -4.374 -5.914 1.00 4.13 H new ATOM 0 HE2 LYS A 69 2.397 -4.075 -4.960 1.00 1.32 H new ATOM 0 HE3 LYS A 69 2.974 -3.620 -6.551 1.00 1.32 H new ATOM 0 HZ1 LYS A 69 2.015 -5.760 -6.714 1.00 21.54 H new ATOM 0 HZ2 LYS A 69 3.694 -5.979 -6.838 1.00 21.54 H new ATOM 0 HZ3 LYS A 69 2.893 -6.351 -5.387 1.00 21.54 H new ATOM 542 N ASP A 70 8.757 -6.484 -2.235 1.00 54.24 N ATOM 543 CA ASP A 70 10.208 -6.500 -2.057 1.00 60.44 C ATOM 544 C ASP A 70 10.879 -5.494 -3.016 1.00 21.41 C ATOM 545 O ASP A 70 11.188 -5.816 -4.168 1.00 3.31 O ATOM 546 CB ASP A 70 10.732 -7.924 -2.290 1.00 62.11 C ATOM 547 CG ASP A 70 12.215 -8.077 -2.000 1.00 70.23 C ATOM 548 OD1 ASP A 70 12.593 -8.098 -0.811 1.00 10.40 O ATOM 549 OD2 ASP A 70 13.006 -8.202 -2.960 1.00 51.22 O ATOM 0 H ASP A 70 8.390 -7.296 -2.732 1.00 54.24 H new ATOM 0 HA ASP A 70 10.454 -6.199 -1.039 1.00 60.44 H new ATOM 0 HB2 ASP A 70 10.173 -8.616 -1.660 1.00 62.11 H new ATOM 0 HB3 ASP A 70 10.541 -8.209 -3.325 1.00 62.11 H new ATOM 554 N ILE A 71 11.053 -4.261 -2.544 1.00 23.33 N ATOM 555 CA ILE A 71 11.645 -3.187 -3.354 1.00 54.32 C ATOM 556 C ILE A 71 13.183 -3.138 -3.203 1.00 1.42 C ATOM 557 O ILE A 71 13.700 -2.986 -2.093 1.00 71.42 O ATOM 558 CB ILE A 71 11.045 -1.811 -2.959 1.00 13.41 C ATOM 559 CG1 ILE A 71 9.510 -1.840 -3.086 1.00 61.41 C ATOM 560 CG2 ILE A 71 11.641 -0.694 -3.819 1.00 44.51 C ATOM 561 CD1 ILE A 71 8.828 -0.561 -2.642 1.00 44.23 C ATOM 0 H ILE A 71 10.792 -3.976 -1.600 1.00 23.33 H new ATOM 0 HA ILE A 71 11.408 -3.403 -4.396 1.00 54.32 H new ATOM 0 HB ILE A 71 11.300 -1.608 -1.919 1.00 13.41 H new ATOM 0 HG12 ILE A 71 9.246 -2.038 -4.125 1.00 61.41 H new ATOM 0 HG13 ILE A 71 9.123 -2.670 -2.495 1.00 61.41 H new ATOM 0 HG21 ILE A 71 11.207 0.262 -3.526 1.00 44.51 H new ATOM 0 HG22 ILE A 71 12.721 -0.661 -3.676 1.00 44.51 H new ATOM 0 HG23 ILE A 71 11.420 -0.886 -4.869 1.00 44.51 H new ATOM 0 HD11 ILE A 71 7.750 -0.663 -2.763 1.00 44.23 H new ATOM 0 HD12 ILE A 71 9.059 -0.370 -1.594 1.00 44.23 H new ATOM 0 HD13 ILE A 71 9.184 0.271 -3.249 1.00 44.23 H new ATOM 573 N PRO A 72 13.935 -3.252 -4.321 1.00 52.31 N ATOM 574 CA PRO A 72 15.413 -3.236 -4.292 1.00 43.34 C ATOM 575 C PRO A 72 15.991 -1.906 -3.772 1.00 40.25 C ATOM 576 O PRO A 72 16.082 -0.927 -4.512 1.00 33.22 O ATOM 577 CB PRO A 72 15.816 -3.461 -5.763 1.00 51.50 C ATOM 578 CG PRO A 72 14.593 -3.998 -6.429 1.00 33.45 C ATOM 579 CD PRO A 72 13.422 -3.404 -5.692 1.00 55.32 C ATOM 0 HA PRO A 72 15.802 -3.993 -3.611 1.00 43.34 H new ATOM 0 HB2 PRO A 72 16.141 -2.530 -6.229 1.00 51.50 H new ATOM 0 HB3 PRO A 72 16.646 -4.163 -5.840 1.00 51.50 H new ATOM 0 HG2 PRO A 72 14.570 -3.722 -7.483 1.00 33.45 H new ATOM 0 HG3 PRO A 72 14.571 -5.087 -6.384 1.00 33.45 H new ATOM 0 HD2 PRO A 72 13.120 -2.447 -6.118 1.00 55.32 H new ATOM 0 HD3 PRO A 72 12.550 -4.057 -5.726 1.00 55.32 H new ATOM 587 N GLY A 73 16.374 -1.882 -2.494 1.00 54.31 N ATOM 588 CA GLY A 73 16.927 -0.669 -1.889 1.00 5.43 C ATOM 589 C GLY A 73 15.992 -0.020 -0.868 1.00 60.41 C ATOM 590 O GLY A 73 16.315 1.018 -0.295 1.00 32.23 O ATOM 0 H GLY A 73 16.312 -2.681 -1.863 1.00 54.31 H new ATOM 0 HA2 GLY A 73 17.872 -0.913 -1.402 1.00 5.43 H new ATOM 0 HA3 GLY A 73 17.150 0.051 -2.676 1.00 5.43 H new ATOM 594 N TYR A 74 14.827 -0.629 -0.643 1.00 52.32 N ATOM 595 CA TYR A 74 13.877 -0.143 0.367 1.00 62.45 C ATOM 596 C TYR A 74 13.424 -1.247 1.331 1.00 20.10 C ATOM 597 O TYR A 74 13.259 -2.405 0.949 1.00 22.31 O ATOM 598 CB TYR A 74 12.663 0.499 -0.307 1.00 33.42 C ATOM 599 CG TYR A 74 12.907 1.931 -0.725 1.00 73.32 C ATOM 600 CD1 TYR A 74 13.492 2.239 -1.946 1.00 60.11 C ATOM 601 CD2 TYR A 74 12.556 2.978 0.117 1.00 60.34 C ATOM 602 CE1 TYR A 74 13.719 3.550 -2.313 1.00 71.34 C ATOM 603 CE2 TYR A 74 12.777 4.287 -0.247 1.00 5.01 C ATOM 604 CZ TYR A 74 13.357 4.568 -1.457 1.00 34.30 C ATOM 605 OH TYR A 74 13.575 5.880 -1.810 1.00 55.14 O ATOM 0 H TYR A 74 14.516 -1.460 -1.145 1.00 52.32 H new ATOM 0 HA TYR A 74 14.402 0.606 0.960 1.00 62.45 H new ATOM 0 HB2 TYR A 74 12.389 -0.088 -1.184 1.00 33.42 H new ATOM 0 HB3 TYR A 74 11.815 0.466 0.377 1.00 33.42 H new ATOM 0 HD1 TYR A 74 13.773 1.442 -2.618 1.00 60.11 H new ATOM 0 HD2 TYR A 74 12.102 2.762 1.073 1.00 60.34 H new ATOM 0 HE1 TYR A 74 14.177 3.777 -3.264 1.00 71.34 H new ATOM 0 HE2 TYR A 74 12.495 5.090 0.418 1.00 5.01 H new ATOM 0 HH TYR A 74 13.260 6.468 -1.093 1.00 55.14 H new ATOM 615 N LYS A 75 13.214 -0.860 2.588 1.00 25.45 N ATOM 616 CA LYS A 75 12.819 -1.786 3.655 1.00 44.34 C ATOM 617 C LYS A 75 11.436 -1.428 4.212 1.00 21.10 C ATOM 618 O LYS A 75 11.250 -0.333 4.733 1.00 11.43 O ATOM 619 CB LYS A 75 13.839 -1.709 4.799 1.00 52.15 C ATOM 620 CG LYS A 75 13.542 -2.653 5.962 1.00 71.31 C ATOM 621 CD LYS A 75 14.329 -2.279 7.217 1.00 64.32 C ATOM 622 CE LYS A 75 13.881 -0.934 7.785 1.00 13.23 C ATOM 623 NZ LYS A 75 12.452 -0.955 8.207 1.00 25.52 N ATOM 0 H LYS A 75 13.313 0.106 2.899 1.00 25.45 H new ATOM 0 HA LYS A 75 12.784 -2.792 3.236 1.00 44.34 H new ATOM 0 HB2 LYS A 75 14.829 -1.936 4.405 1.00 52.15 H new ATOM 0 HB3 LYS A 75 13.872 -0.686 5.174 1.00 52.15 H new ATOM 0 HG2 LYS A 75 12.475 -2.631 6.183 1.00 71.31 H new ATOM 0 HG3 LYS A 75 13.787 -3.675 5.671 1.00 71.31 H new ATOM 0 HD2 LYS A 75 14.199 -3.054 7.972 1.00 64.32 H new ATOM 0 HD3 LYS A 75 15.392 -2.238 6.981 1.00 64.32 H new ATOM 0 HE2 LYS A 75 14.507 -0.674 8.638 1.00 13.23 H new ATOM 0 HE3 LYS A 75 14.026 -0.157 7.035 1.00 13.23 H new ATOM 0 HZ1 LYS A 75 11.935 -0.196 7.719 1.00 25.52 H new ATOM 0 HZ2 LYS A 75 12.031 -1.874 7.962 1.00 25.52 H new ATOM 0 HZ3 LYS A 75 12.391 -0.809 9.235 1.00 25.52 H new ATOM 637 N LEU A 76 10.470 -2.344 4.121 1.00 70.42 N ATOM 638 CA LEU A 76 9.142 -2.107 4.701 1.00 11.22 C ATOM 639 C LEU A 76 9.251 -1.730 6.191 1.00 0.25 C ATOM 640 O LEU A 76 9.842 -2.464 6.989 1.00 11.32 O ATOM 641 CB LEU A 76 8.251 -3.347 4.540 1.00 12.53 C ATOM 642 CG LEU A 76 6.810 -3.190 5.056 1.00 0.12 C ATOM 643 CD1 LEU A 76 6.009 -2.221 4.180 1.00 61.45 C ATOM 644 CD2 LEU A 76 6.130 -4.550 5.137 1.00 41.42 C ATOM 0 H LEU A 76 10.577 -3.246 3.658 1.00 70.42 H new ATOM 0 HA LEU A 76 8.688 -1.274 4.164 1.00 11.22 H new ATOM 0 HB2 LEU A 76 8.215 -3.614 3.484 1.00 12.53 H new ATOM 0 HB3 LEU A 76 8.718 -4.181 5.063 1.00 12.53 H new ATOM 0 HG LEU A 76 6.848 -2.764 6.059 1.00 0.12 H new ATOM 0 HD11 LEU A 76 4.995 -2.131 4.570 1.00 61.45 H new ATOM 0 HD12 LEU A 76 6.489 -1.242 4.187 1.00 61.45 H new ATOM 0 HD13 LEU A 76 5.972 -2.599 3.158 1.00 61.45 H new ATOM 0 HD21 LEU A 76 5.111 -4.426 5.503 1.00 41.42 H new ATOM 0 HD22 LEU A 76 6.107 -5.005 4.147 1.00 41.42 H new ATOM 0 HD23 LEU A 76 6.685 -5.194 5.819 1.00 41.42 H new ATOM 656 N ARG A 77 8.707 -0.572 6.549 1.00 52.24 N ATOM 657 CA ARG A 77 8.736 -0.092 7.934 1.00 34.34 C ATOM 658 C ARG A 77 7.630 -0.742 8.776 1.00 45.31 C ATOM 659 O ARG A 77 7.896 -1.417 9.774 1.00 14.30 O ATOM 660 CB ARG A 77 8.574 1.436 7.961 1.00 13.12 C ATOM 661 CG ARG A 77 8.500 2.023 9.369 1.00 22.31 C ATOM 662 CD ARG A 77 8.257 3.526 9.348 1.00 33.43 C ATOM 663 NE ARG A 77 9.351 4.255 8.721 1.00 1.11 N ATOM 664 CZ ARG A 77 9.360 5.542 8.521 1.00 73.24 C ATOM 665 NH1 ARG A 77 8.344 6.277 8.863 1.00 21.45 N ATOM 666 NH2 ARG A 77 10.388 6.094 7.976 1.00 25.43 N ATOM 0 H ARG A 77 8.237 0.058 5.898 1.00 52.24 H new ATOM 0 HA ARG A 77 9.698 -0.369 8.364 1.00 34.34 H new ATOM 0 HB2 ARG A 77 9.412 1.890 7.432 1.00 13.12 H new ATOM 0 HB3 ARG A 77 7.669 1.706 7.417 1.00 13.12 H new ATOM 0 HG2 ARG A 77 7.699 1.534 9.924 1.00 22.31 H new ATOM 0 HG3 ARG A 77 9.429 1.813 9.899 1.00 22.31 H new ATOM 0 HD2 ARG A 77 7.331 3.734 8.813 1.00 33.43 H new ATOM 0 HD3 ARG A 77 8.123 3.884 10.369 1.00 33.43 H new ATOM 0 HE ARG A 77 10.166 3.721 8.418 1.00 1.11 H new ATOM 0 HH11 ARG A 77 7.526 5.847 9.294 1.00 21.45 H new ATOM 0 HH12 ARG A 77 8.365 7.284 8.700 1.00 21.45 H new ATOM 0 HH21 ARG A 77 11.189 5.524 7.704 1.00 25.43 H new ATOM 0 HH22 ARG A 77 10.401 7.101 7.817 1.00 25.43 H new ATOM 680 N GLU A 78 6.389 -0.548 8.348 1.00 55.35 N ATOM 681 CA GLU A 78 5.225 -1.034 9.085 1.00 2.54 C ATOM 682 C GLU A 78 4.030 -1.234 8.147 1.00 0.42 C ATOM 683 O GLU A 78 4.011 -0.721 7.025 1.00 63.43 O ATOM 684 CB GLU A 78 4.855 -0.033 10.191 1.00 2.42 C ATOM 685 CG GLU A 78 4.477 1.349 9.662 1.00 10.25 C ATOM 686 CD GLU A 78 4.150 2.332 10.775 1.00 44.52 C ATOM 687 OE1 GLU A 78 2.977 2.388 11.198 1.00 51.13 O ATOM 688 OE2 GLU A 78 5.065 3.046 11.238 1.00 23.22 O ATOM 0 H GLU A 78 6.160 -0.053 7.486 1.00 55.35 H new ATOM 0 HA GLU A 78 5.477 -1.995 9.532 1.00 2.54 H new ATOM 0 HB2 GLU A 78 4.021 -0.433 10.768 1.00 2.42 H new ATOM 0 HB3 GLU A 78 5.697 0.067 10.876 1.00 2.42 H new ATOM 0 HG2 GLU A 78 5.299 1.743 9.065 1.00 10.25 H new ATOM 0 HG3 GLU A 78 3.617 1.257 8.999 1.00 10.25 H new ATOM 695 N ILE A 79 3.037 -1.981 8.615 1.00 42.04 N ATOM 696 CA ILE A 79 1.826 -2.232 7.840 1.00 54.22 C ATOM 697 C ILE A 79 0.726 -1.208 8.172 1.00 32.21 C ATOM 698 O ILE A 79 0.439 -0.937 9.342 1.00 5.43 O ATOM 699 CB ILE A 79 1.308 -3.670 8.085 1.00 53.22 C ATOM 700 CG1 ILE A 79 2.334 -4.690 7.566 1.00 41.34 C ATOM 701 CG2 ILE A 79 -0.057 -3.898 7.432 1.00 44.24 C ATOM 702 CD1 ILE A 79 2.641 -4.563 6.091 1.00 24.03 C ATOM 0 H ILE A 79 3.047 -2.426 9.533 1.00 42.04 H new ATOM 0 HA ILE A 79 2.082 -2.125 6.786 1.00 54.22 H new ATOM 0 HB ILE A 79 1.180 -3.805 9.159 1.00 53.22 H new ATOM 0 HG12 ILE A 79 3.260 -4.576 8.130 1.00 41.34 H new ATOM 0 HG13 ILE A 79 1.962 -5.695 7.763 1.00 41.34 H new ATOM 0 HG21 ILE A 79 -0.387 -4.918 7.626 1.00 44.24 H new ATOM 0 HG22 ILE A 79 -0.781 -3.197 7.848 1.00 44.24 H new ATOM 0 HG23 ILE A 79 0.023 -3.741 6.356 1.00 44.24 H new ATOM 0 HD11 ILE A 79 3.373 -5.318 5.805 1.00 24.03 H new ATOM 0 HD12 ILE A 79 1.727 -4.708 5.515 1.00 24.03 H new ATOM 0 HD13 ILE A 79 3.045 -3.571 5.887 1.00 24.03 H new ATOM 714 N PRO A 80 0.104 -0.623 7.132 1.00 73.22 N ATOM 715 CA PRO A 80 -0.951 0.390 7.295 1.00 43.13 C ATOM 716 C PRO A 80 -2.249 -0.179 7.902 1.00 73.51 C ATOM 717 O PRO A 80 -2.622 -1.321 7.633 1.00 63.21 O ATOM 718 CB PRO A 80 -1.192 0.884 5.857 1.00 40.42 C ATOM 719 CG PRO A 80 -0.730 -0.226 4.974 1.00 2.21 C ATOM 720 CD PRO A 80 0.392 -0.906 5.713 1.00 52.24 C ATOM 0 HA PRO A 80 -0.651 1.175 7.989 1.00 43.13 H new ATOM 0 HB2 PRO A 80 -2.246 1.107 5.690 1.00 40.42 H new ATOM 0 HB3 PRO A 80 -0.637 1.801 5.658 1.00 40.42 H new ATOM 0 HG2 PRO A 80 -1.541 -0.924 4.769 1.00 2.21 H new ATOM 0 HG3 PRO A 80 -0.388 0.157 4.013 1.00 2.21 H new ATOM 0 HD2 PRO A 80 0.409 -1.978 5.515 1.00 52.24 H new ATOM 0 HD3 PRO A 80 1.363 -0.511 5.416 1.00 52.24 H new ATOM 728 N HIS A 81 -2.940 0.626 8.717 1.00 54.24 N ATOM 729 CA HIS A 81 -4.221 0.209 9.316 1.00 70.41 C ATOM 730 C HIS A 81 -5.254 -0.114 8.219 1.00 15.22 C ATOM 731 O HIS A 81 -6.145 -0.943 8.397 1.00 54.33 O ATOM 732 CB HIS A 81 -4.775 1.309 10.245 1.00 20.43 C ATOM 733 CG HIS A 81 -5.351 2.496 9.519 1.00 2.22 C ATOM 734 ND1 HIS A 81 -6.668 2.564 9.114 1.00 45.30 N ATOM 735 CD2 HIS A 81 -4.786 3.663 9.121 1.00 31.25 C ATOM 736 CE1 HIS A 81 -6.885 3.709 8.503 1.00 51.24 C ATOM 737 NE2 HIS A 81 -5.762 4.393 8.491 1.00 70.42 N ATOM 0 H HIS A 81 -2.639 1.565 8.978 1.00 54.24 H new ATOM 0 HA HIS A 81 -4.038 -0.689 9.905 1.00 70.41 H new ATOM 0 HB2 HIS A 81 -5.547 0.877 10.882 1.00 20.43 H new ATOM 0 HB3 HIS A 81 -3.975 1.652 10.902 1.00 20.43 H new ATOM 0 HD2 HIS A 81 -3.759 3.962 9.272 1.00 31.25 H new ATOM 0 HE1 HIS A 81 -7.826 4.032 8.083 1.00 51.24 H new ATOM 0 HE2 HIS A 81 -5.637 5.318 8.079 1.00 70.42 H new ATOM 746 N ASN A 82 -5.095 0.551 7.080 1.00 1.13 N ATOM 747 CA ASN A 82 -6.019 0.428 5.950 1.00 3.02 C ATOM 748 C ASN A 82 -5.567 -0.684 4.970 1.00 74.42 C ATOM 749 O ASN A 82 -6.051 -0.772 3.848 1.00 3.32 O ATOM 750 CB ASN A 82 -6.094 1.796 5.251 1.00 53.04 C ATOM 751 CG ASN A 82 -7.116 1.865 4.130 1.00 41.51 C ATOM 752 OD1 ASN A 82 -8.287 2.164 4.347 1.00 50.54 O ATOM 753 ND2 ASN A 82 -6.671 1.607 2.921 1.00 41.45 N ATOM 0 H ASN A 82 -4.321 1.193 6.910 1.00 1.13 H new ATOM 0 HA ASN A 82 -7.007 0.139 6.307 1.00 3.02 H new ATOM 0 HB2 ASN A 82 -6.332 2.558 5.993 1.00 53.04 H new ATOM 0 HB3 ASN A 82 -5.111 2.040 4.848 1.00 53.04 H new ATOM 0 HD21 ASN A 82 -7.306 1.652 2.124 1.00 41.45 H new ATOM 0 HD22 ASN A 82 -5.691 1.362 2.780 1.00 41.45 H new ATOM 760 N ALA A 83 -4.653 -1.550 5.417 1.00 32.23 N ATOM 761 CA ALA A 83 -4.093 -2.614 4.561 1.00 13.42 C ATOM 762 C ALA A 83 -5.146 -3.654 4.145 1.00 45.33 C ATOM 763 O ALA A 83 -5.203 -4.066 2.982 1.00 40.01 O ATOM 764 CB ALA A 83 -2.936 -3.303 5.273 1.00 44.45 C ATOM 0 H ALA A 83 -4.281 -1.540 6.367 1.00 32.23 H new ATOM 0 HA ALA A 83 -3.735 -2.135 3.649 1.00 13.42 H new ATOM 0 HB1 ALA A 83 -2.530 -4.086 4.633 1.00 44.45 H new ATOM 0 HB2 ALA A 83 -2.157 -2.573 5.492 1.00 44.45 H new ATOM 0 HB3 ALA A 83 -3.292 -3.744 6.204 1.00 44.45 H new ATOM 770 N THR A 84 -5.961 -4.091 5.104 1.00 32.15 N ATOM 771 CA THR A 84 -6.987 -5.117 4.854 1.00 42.34 C ATOM 772 C THR A 84 -8.388 -4.622 5.236 1.00 74.32 C ATOM 773 O THR A 84 -8.532 -3.665 5.999 1.00 60.35 O ATOM 774 CB THR A 84 -6.695 -6.416 5.646 1.00 4.52 C ATOM 775 OG1 THR A 84 -6.716 -6.151 7.058 1.00 24.12 O ATOM 776 CG2 THR A 84 -5.342 -7.004 5.262 1.00 13.24 C ATOM 0 H THR A 84 -5.935 -3.753 6.066 1.00 32.15 H new ATOM 0 HA THR A 84 -6.955 -5.325 3.785 1.00 42.34 H new ATOM 0 HB THR A 84 -7.472 -7.139 5.397 1.00 4.52 H new ATOM 0 HG1 THR A 84 -6.532 -6.979 7.549 1.00 24.12 H new ATOM 0 HG21 THR A 84 -5.165 -7.915 5.834 1.00 13.24 H new ATOM 0 HG22 THR A 84 -5.336 -7.238 4.197 1.00 13.24 H new ATOM 0 HG23 THR A 84 -4.556 -6.281 5.479 1.00 13.24 H new ATOM 784 N GLY A 85 -9.419 -5.268 4.689 1.00 43.11 N ATOM 785 CA GLY A 85 -10.794 -4.939 5.055 1.00 14.33 C ATOM 786 C GLY A 85 -11.794 -5.208 3.938 1.00 43.40 C ATOM 787 O GLY A 85 -11.478 -5.886 2.958 1.00 21.43 O ATOM 0 H GLY A 85 -9.329 -6.014 3.999 1.00 43.11 H new ATOM 0 HA2 GLY A 85 -11.077 -5.518 5.934 1.00 14.33 H new ATOM 0 HA3 GLY A 85 -10.847 -3.887 5.335 1.00 14.33 H new ATOM 791 N ASN A 86 -13.008 -4.687 4.090 1.00 22.35 N ATOM 792 CA ASN A 86 -14.047 -4.808 3.064 1.00 60.31 C ATOM 793 C ASN A 86 -14.380 -3.439 2.452 1.00 22.43 C ATOM 794 O ASN A 86 -14.385 -2.423 3.149 1.00 20.35 O ATOM 795 CB ASN A 86 -15.311 -5.445 3.659 1.00 21.13 C ATOM 796 CG ASN A 86 -15.846 -4.700 4.873 1.00 32.14 C ATOM 797 OD1 ASN A 86 -15.097 -4.093 5.627 1.00 14.22 O ATOM 798 ND2 ASN A 86 -17.146 -4.750 5.074 1.00 2.54 N ATOM 0 H ASN A 86 -13.301 -4.172 4.920 1.00 22.35 H new ATOM 0 HA ASN A 86 -13.666 -5.451 2.271 1.00 60.31 H new ATOM 0 HB2 ASN A 86 -16.086 -5.482 2.893 1.00 21.13 H new ATOM 0 HB3 ASN A 86 -15.092 -6.475 3.941 1.00 21.13 H new ATOM 0 HD21 ASN A 86 -17.557 -4.274 5.877 1.00 2.54 H new ATOM 0 HD22 ASN A 86 -17.743 -5.265 4.426 1.00 2.54 H new ATOM 805 N ILE A 87 -14.647 -3.413 1.148 1.00 51.04 N ATOM 806 CA ILE A 87 -14.972 -2.164 0.464 1.00 44.00 C ATOM 807 C ILE A 87 -16.330 -1.629 0.929 1.00 75.13 C ATOM 808 O ILE A 87 -17.385 -2.033 0.433 1.00 41.24 O ATOM 809 CB ILE A 87 -14.973 -2.326 -1.079 1.00 23.41 C ATOM 810 CG1 ILE A 87 -13.605 -2.827 -1.569 1.00 1.31 C ATOM 811 CG2 ILE A 87 -15.341 -1.006 -1.759 1.00 44.15 C ATOM 812 CD1 ILE A 87 -13.506 -2.975 -3.077 1.00 73.25 C ATOM 0 H ILE A 87 -14.645 -4.237 0.547 1.00 51.04 H new ATOM 0 HA ILE A 87 -14.193 -1.448 0.725 1.00 44.00 H new ATOM 0 HB ILE A 87 -15.725 -3.068 -1.347 1.00 23.41 H new ATOM 0 HG12 ILE A 87 -12.834 -2.135 -1.231 1.00 1.31 H new ATOM 0 HG13 ILE A 87 -13.395 -3.791 -1.105 1.00 1.31 H new ATOM 0 HG21 ILE A 87 -15.336 -1.140 -2.841 1.00 44.15 H new ATOM 0 HG22 ILE A 87 -16.335 -0.695 -1.436 1.00 44.15 H new ATOM 0 HG23 ILE A 87 -14.615 -0.241 -1.485 1.00 44.15 H new ATOM 0 HD11 ILE A 87 -12.511 -3.332 -3.343 1.00 73.25 H new ATOM 0 HD12 ILE A 87 -14.253 -3.690 -3.422 1.00 73.25 H new ATOM 0 HD13 ILE A 87 -13.683 -2.009 -3.550 1.00 73.25 H new ATOM 824 N THR A 88 -16.285 -0.743 1.914 1.00 24.33 N ATOM 825 CA THR A 88 -17.486 -0.099 2.451 1.00 74.05 C ATOM 826 C THR A 88 -17.614 1.337 1.944 1.00 11.41 C ATOM 827 O THR A 88 -18.718 1.858 1.784 1.00 34.22 O ATOM 828 CB THR A 88 -17.457 -0.075 3.997 1.00 22.11 C ATOM 829 OG1 THR A 88 -16.307 0.658 4.455 1.00 60.24 O ATOM 830 CG2 THR A 88 -17.414 -1.492 4.559 1.00 72.34 C ATOM 0 H THR A 88 -15.419 -0.448 2.366 1.00 24.33 H new ATOM 0 HA THR A 88 -18.341 -0.683 2.110 1.00 74.05 H new ATOM 0 HB THR A 88 -18.366 0.414 4.348 1.00 22.11 H new ATOM 0 HG1 THR A 88 -16.467 1.619 4.346 1.00 60.24 H new ATOM 0 HG21 THR A 88 -17.394 -1.451 5.648 1.00 72.34 H new ATOM 0 HG22 THR A 88 -18.298 -2.040 4.233 1.00 72.34 H new ATOM 0 HG23 THR A 88 -16.519 -1.999 4.199 1.00 72.34 H new ATOM 838 N ASP A 89 -16.472 1.975 1.691 1.00 53.43 N ATOM 839 CA ASP A 89 -16.440 3.368 1.229 1.00 21.41 C ATOM 840 C ASP A 89 -15.806 3.491 -0.166 1.00 34.12 C ATOM 841 O ASP A 89 -15.353 2.506 -0.747 1.00 34.12 O ATOM 842 CB ASP A 89 -15.666 4.231 2.229 1.00 34.53 C ATOM 843 CG ASP A 89 -16.248 4.148 3.627 1.00 32.31 C ATOM 844 OD1 ASP A 89 -17.352 4.686 3.849 1.00 13.23 O ATOM 845 OD2 ASP A 89 -15.612 3.533 4.510 1.00 64.12 O ATOM 0 H ASP A 89 -15.551 1.550 1.798 1.00 53.43 H new ATOM 0 HA ASP A 89 -17.470 3.719 1.160 1.00 21.41 H new ATOM 0 HB2 ASP A 89 -14.624 3.912 2.251 1.00 34.53 H new ATOM 0 HB3 ASP A 89 -15.675 5.268 1.894 1.00 34.53 H new ATOM 850 N THR A 90 -15.773 4.715 -0.689 1.00 41.11 N ATOM 851 CA THR A 90 -15.215 4.990 -2.020 1.00 51.32 C ATOM 852 C THR A 90 -13.778 5.516 -1.939 1.00 44.30 C ATOM 853 O THR A 90 -13.400 6.172 -0.968 1.00 31.41 O ATOM 854 CB THR A 90 -16.062 6.038 -2.775 1.00 63.31 C ATOM 855 OG1 THR A 90 -16.035 7.289 -2.071 1.00 2.34 O ATOM 856 CG2 THR A 90 -17.499 5.574 -2.918 1.00 14.35 C ATOM 0 H THR A 90 -16.129 5.542 -0.209 1.00 41.11 H new ATOM 0 HA THR A 90 -15.226 4.040 -2.555 1.00 51.32 H new ATOM 0 HB THR A 90 -15.635 6.165 -3.770 1.00 63.31 H new ATOM 0 HG1 THR A 90 -16.573 7.949 -2.556 1.00 2.34 H new ATOM 0 HG21 THR A 90 -18.074 6.330 -3.453 1.00 14.35 H new ATOM 0 HG22 THR A 90 -17.525 4.637 -3.474 1.00 14.35 H new ATOM 0 HG23 THR A 90 -17.932 5.421 -1.929 1.00 14.35 H new ATOM 864 N GLY A 91 -12.985 5.219 -2.966 1.00 62.32 N ATOM 865 CA GLY A 91 -11.632 5.752 -3.062 1.00 63.55 C ATOM 866 C GLY A 91 -10.739 5.406 -1.865 1.00 61.11 C ATOM 867 O GLY A 91 -10.089 6.282 -1.288 1.00 51.15 O ATOM 0 H GLY A 91 -13.257 4.614 -3.741 1.00 62.32 H new ATOM 0 HA2 GLY A 91 -11.166 5.372 -3.971 1.00 63.55 H new ATOM 0 HA3 GLY A 91 -11.686 6.836 -3.161 1.00 63.55 H new ATOM 871 N ILE A 92 -10.704 4.127 -1.496 1.00 12.25 N ATOM 872 CA ILE A 92 -9.911 3.668 -0.347 1.00 54.40 C ATOM 873 C ILE A 92 -8.408 3.601 -0.692 1.00 35.23 C ATOM 874 O ILE A 92 -8.022 2.996 -1.692 1.00 62.41 O ATOM 875 CB ILE A 92 -10.402 2.275 0.134 1.00 72.15 C ATOM 876 CG1 ILE A 92 -11.902 2.331 0.486 1.00 52.13 C ATOM 877 CG2 ILE A 92 -9.584 1.791 1.330 1.00 20.42 C ATOM 878 CD1 ILE A 92 -12.489 0.996 0.902 1.00 24.34 C ATOM 0 H ILE A 92 -11.215 3.385 -1.974 1.00 12.25 H new ATOM 0 HA ILE A 92 -10.047 4.393 0.456 1.00 54.40 H new ATOM 0 HB ILE A 92 -10.262 1.562 -0.678 1.00 72.15 H new ATOM 0 HG12 ILE A 92 -12.048 3.048 1.294 1.00 52.13 H new ATOM 0 HG13 ILE A 92 -12.453 2.706 -0.377 1.00 52.13 H new ATOM 0 HG21 ILE A 92 -9.947 0.814 1.648 1.00 20.42 H new ATOM 0 HG22 ILE A 92 -8.535 1.713 1.046 1.00 20.42 H new ATOM 0 HG23 ILE A 92 -9.685 2.500 2.151 1.00 20.42 H new ATOM 0 HD11 ILE A 92 -13.547 1.120 1.133 1.00 24.34 H new ATOM 0 HD12 ILE A 92 -12.377 0.280 0.088 1.00 24.34 H new ATOM 0 HD13 ILE A 92 -11.966 0.628 1.784 1.00 24.34 H new ATOM 890 N ILE A 93 -7.560 4.218 0.141 1.00 45.40 N ATOM 891 CA ILE A 93 -6.114 4.286 -0.135 1.00 13.52 C ATOM 892 C ILE A 93 -5.292 3.410 0.829 1.00 63.40 C ATOM 893 O ILE A 93 -5.127 3.748 2.004 1.00 34.53 O ATOM 894 CB ILE A 93 -5.582 5.742 -0.049 1.00 22.04 C ATOM 895 CG1 ILE A 93 -6.401 6.672 -0.961 1.00 4.03 C ATOM 896 CG2 ILE A 93 -4.092 5.788 -0.418 1.00 11.40 C ATOM 897 CD1 ILE A 93 -6.321 6.315 -2.428 1.00 34.11 C ATOM 0 H ILE A 93 -7.845 4.675 1.007 1.00 45.40 H new ATOM 0 HA ILE A 93 -5.991 3.909 -1.150 1.00 13.52 H new ATOM 0 HB ILE A 93 -5.692 6.093 0.977 1.00 22.04 H new ATOM 0 HG12 ILE A 93 -7.444 6.646 -0.647 1.00 4.03 H new ATOM 0 HG13 ILE A 93 -6.053 7.696 -0.827 1.00 4.03 H new ATOM 0 HG21 ILE A 93 -3.733 6.815 -0.353 1.00 11.40 H new ATOM 0 HG22 ILE A 93 -3.527 5.162 0.272 1.00 11.40 H new ATOM 0 HG23 ILE A 93 -3.958 5.420 -1.435 1.00 11.40 H new ATOM 0 HD11 ILE A 93 -6.924 7.015 -3.006 1.00 34.11 H new ATOM 0 HD12 ILE A 93 -5.284 6.369 -2.760 1.00 34.11 H new ATOM 0 HD13 ILE A 93 -6.697 5.303 -2.577 1.00 34.11 H new ATOM 909 N VAL A 94 -4.788 2.285 0.330 1.00 4.34 N ATOM 910 CA VAL A 94 -3.862 1.433 1.088 1.00 53.14 C ATOM 911 C VAL A 94 -2.406 1.837 0.814 1.00 24.54 C ATOM 912 O VAL A 94 -1.830 1.460 -0.204 1.00 45.03 O ATOM 913 CB VAL A 94 -4.036 -0.065 0.730 1.00 24.33 C ATOM 914 CG1 VAL A 94 -3.144 -0.930 1.617 1.00 2.31 C ATOM 915 CG2 VAL A 94 -5.497 -0.491 0.841 1.00 52.12 C ATOM 0 H VAL A 94 -5.005 1.936 -0.604 1.00 4.34 H new ATOM 0 HA VAL A 94 -4.096 1.574 2.143 1.00 53.14 H new ATOM 0 HB VAL A 94 -3.730 -0.206 -0.307 1.00 24.33 H new ATOM 0 HG11 VAL A 94 -3.277 -1.979 1.354 1.00 2.31 H new ATOM 0 HG12 VAL A 94 -2.101 -0.648 1.469 1.00 2.31 H new ATOM 0 HG13 VAL A 94 -3.416 -0.781 2.662 1.00 2.31 H new ATOM 0 HG21 VAL A 94 -5.589 -1.546 0.584 1.00 52.12 H new ATOM 0 HG22 VAL A 94 -5.845 -0.334 1.862 1.00 52.12 H new ATOM 0 HG23 VAL A 94 -6.102 0.103 0.156 1.00 52.12 H new ATOM 925 N ARG A 95 -1.813 2.607 1.717 1.00 73.05 N ATOM 926 CA ARG A 95 -0.460 3.143 1.494 1.00 50.43 C ATOM 927 C ARG A 95 0.591 2.494 2.421 1.00 71.31 C ATOM 928 O ARG A 95 0.589 2.714 3.634 1.00 23.21 O ATOM 929 CB ARG A 95 -0.478 4.667 1.683 1.00 14.32 C ATOM 930 CG ARG A 95 0.764 5.373 1.157 1.00 35.24 C ATOM 931 CD ARG A 95 0.610 6.892 1.196 1.00 71.31 C ATOM 932 NE ARG A 95 -0.432 7.357 0.278 1.00 60.13 N ATOM 933 CZ ARG A 95 -1.118 8.451 0.438 1.00 63.33 C ATOM 934 NH1 ARG A 95 -0.950 9.197 1.485 1.00 24.50 N ATOM 935 NH2 ARG A 95 -1.986 8.788 -0.455 1.00 12.43 N ATOM 0 H ARG A 95 -2.236 2.877 2.605 1.00 73.05 H new ATOM 0 HA ARG A 95 -0.168 2.900 0.472 1.00 50.43 H new ATOM 0 HB2 ARG A 95 -1.355 5.074 1.180 1.00 14.32 H new ATOM 0 HB3 ARG A 95 -0.587 4.890 2.744 1.00 14.32 H new ATOM 0 HG2 ARG A 95 1.629 5.080 1.752 1.00 35.24 H new ATOM 0 HG3 ARG A 95 0.958 5.053 0.133 1.00 35.24 H new ATOM 0 HD2 ARG A 95 0.367 7.207 2.211 1.00 71.31 H new ATOM 0 HD3 ARG A 95 1.559 7.360 0.936 1.00 71.31 H new ATOM 0 HE ARG A 95 -0.634 6.785 -0.542 1.00 60.13 H new ATOM 0 HH11 ARG A 95 -0.272 8.929 2.198 1.00 24.50 H new ATOM 0 HH12 ARG A 95 -1.496 10.052 1.595 1.00 24.50 H new ATOM 0 HH21 ARG A 95 -2.129 8.199 -1.276 1.00 12.43 H new ATOM 0 HH22 ARG A 95 -2.530 9.643 -0.340 1.00 12.43 H new ATOM 949 N TYR A 96 1.482 1.687 1.833 1.00 24.12 N ATOM 950 CA TYR A 96 2.573 1.034 2.570 1.00 3.12 C ATOM 951 C TYR A 96 3.795 1.955 2.725 1.00 31.15 C ATOM 952 O TYR A 96 4.097 2.766 1.846 1.00 4.44 O ATOM 953 CB TYR A 96 2.985 -0.268 1.865 1.00 33.44 C ATOM 954 CG TYR A 96 1.998 -1.399 2.058 1.00 4.23 C ATOM 955 CD1 TYR A 96 0.775 -1.408 1.395 1.00 50.01 C ATOM 956 CD2 TYR A 96 2.282 -2.450 2.923 1.00 74.30 C ATOM 957 CE1 TYR A 96 -0.131 -2.432 1.587 1.00 31.01 C ATOM 958 CE2 TYR A 96 1.379 -3.471 3.121 1.00 63.45 C ATOM 959 CZ TYR A 96 0.177 -3.460 2.453 1.00 2.42 C ATOM 960 OH TYR A 96 -0.728 -4.471 2.668 1.00 12.42 O ATOM 0 H TYR A 96 1.468 1.468 0.837 1.00 24.12 H new ATOM 0 HA TYR A 96 2.201 0.806 3.569 1.00 3.12 H new ATOM 0 HB2 TYR A 96 3.099 -0.074 0.798 1.00 33.44 H new ATOM 0 HB3 TYR A 96 3.960 -0.580 2.238 1.00 33.44 H new ATOM 0 HD1 TYR A 96 0.530 -0.601 0.720 1.00 50.01 H new ATOM 0 HD2 TYR A 96 3.226 -2.466 3.448 1.00 74.30 H new ATOM 0 HE1 TYR A 96 -1.075 -2.428 1.062 1.00 31.01 H new ATOM 0 HE2 TYR A 96 1.614 -4.278 3.799 1.00 63.45 H new ATOM 0 HH TYR A 96 -1.533 -4.308 2.134 1.00 12.42 H new ATOM 970 N ILE A 97 4.506 1.799 3.844 1.00 75.21 N ATOM 971 CA ILE A 97 5.634 2.673 4.194 1.00 61.40 C ATOM 972 C ILE A 97 6.974 1.920 4.109 1.00 21.24 C ATOM 973 O ILE A 97 7.129 0.851 4.707 1.00 40.32 O ATOM 974 CB ILE A 97 5.471 3.219 5.637 1.00 41.32 C ATOM 975 CG1 ILE A 97 4.032 3.718 5.872 1.00 75.03 C ATOM 976 CG2 ILE A 97 6.485 4.330 5.906 1.00 62.11 C ATOM 977 CD1 ILE A 97 3.621 4.882 4.988 1.00 73.22 C ATOM 0 H ILE A 97 4.320 1.069 4.531 1.00 75.21 H new ATOM 0 HA ILE A 97 5.637 3.495 3.479 1.00 61.40 H new ATOM 0 HB ILE A 97 5.663 2.406 6.337 1.00 41.32 H new ATOM 0 HG12 ILE A 97 3.342 2.891 5.707 1.00 75.03 H new ATOM 0 HG13 ILE A 97 3.929 4.016 6.916 1.00 75.03 H new ATOM 0 HG21 ILE A 97 6.357 4.702 6.923 1.00 62.11 H new ATOM 0 HG22 ILE A 97 7.495 3.937 5.788 1.00 62.11 H new ATOM 0 HG23 ILE A 97 6.328 5.145 5.199 1.00 62.11 H new ATOM 0 HD11 ILE A 97 2.595 5.170 5.219 1.00 73.22 H new ATOM 0 HD12 ILE A 97 4.284 5.728 5.168 1.00 73.22 H new ATOM 0 HD13 ILE A 97 3.688 4.585 3.941 1.00 73.22 H new ATOM 989 N TYR A 98 7.942 2.478 3.379 1.00 3.12 N ATOM 990 CA TYR A 98 9.278 1.866 3.264 1.00 72.11 C ATOM 991 C TYR A 98 10.389 2.848 3.645 1.00 11.34 C ATOM 992 O TYR A 98 10.364 4.017 3.264 1.00 63.13 O ATOM 993 CB TYR A 98 9.541 1.366 1.837 1.00 30.35 C ATOM 994 CG TYR A 98 8.559 0.319 1.343 1.00 44.32 C ATOM 995 CD1 TYR A 98 7.327 0.684 0.809 1.00 21.23 C ATOM 996 CD2 TYR A 98 8.871 -1.034 1.406 1.00 53.42 C ATOM 997 CE1 TYR A 98 6.439 -0.270 0.356 1.00 51.31 C ATOM 998 CE2 TYR A 98 7.987 -1.993 0.952 1.00 24.12 C ATOM 999 CZ TYR A 98 6.772 -1.606 0.430 1.00 1.22 C ATOM 1000 OH TYR A 98 5.890 -2.555 -0.031 1.00 73.50 O ATOM 0 H TYR A 98 7.832 3.349 2.859 1.00 3.12 H new ATOM 0 HA TYR A 98 9.289 1.025 3.958 1.00 72.11 H new ATOM 0 HB2 TYR A 98 9.516 2.218 1.157 1.00 30.35 H new ATOM 0 HB3 TYR A 98 10.548 0.951 1.791 1.00 30.35 H new ATOM 0 HD1 TYR A 98 7.062 1.729 0.748 1.00 21.23 H new ATOM 0 HD2 TYR A 98 9.821 -1.341 1.817 1.00 53.42 H new ATOM 0 HE1 TYR A 98 5.486 0.029 -0.055 1.00 51.31 H new ATOM 0 HE2 TYR A 98 8.246 -3.040 1.006 1.00 24.12 H new ATOM 0 HH TYR A 98 5.459 -2.231 -0.849 1.00 73.50 H new ATOM 1010 N ASP A 99 11.362 2.351 4.400 1.00 24.03 N ATOM 1011 CA ASP A 99 12.567 3.110 4.720 1.00 63.42 C ATOM 1012 C ASP A 99 13.607 2.976 3.600 1.00 43.14 C ATOM 1013 O ASP A 99 13.905 1.865 3.152 1.00 2.34 O ATOM 1014 CB ASP A 99 13.180 2.600 6.026 1.00 51.33 C ATOM 1015 CG ASP A 99 12.212 2.654 7.192 1.00 2.22 C ATOM 1016 OD1 ASP A 99 11.911 3.767 7.670 1.00 32.13 O ATOM 1017 OD2 ASP A 99 11.759 1.581 7.644 1.00 40.34 O ATOM 0 H ASP A 99 11.339 1.416 4.806 1.00 24.03 H new ATOM 0 HA ASP A 99 12.285 4.158 4.827 1.00 63.42 H new ATOM 0 HB2 ASP A 99 13.517 1.573 5.887 1.00 51.33 H new ATOM 0 HB3 ASP A 99 14.062 3.195 6.264 1.00 51.33 H new ATOM 1022 N LYS A 100 14.165 4.098 3.159 1.00 72.42 N ATOM 1023 CA LYS A 100 15.199 4.086 2.123 1.00 63.03 C ATOM 1024 C LYS A 100 16.514 3.514 2.668 1.00 75.23 C ATOM 1025 O LYS A 100 17.107 4.064 3.601 1.00 5.13 O ATOM 1026 CB LYS A 100 15.413 5.502 1.575 1.00 51.25 C ATOM 1027 CG LYS A 100 16.271 5.548 0.314 1.00 41.11 C ATOM 1028 CD LYS A 100 16.314 6.950 -0.284 1.00 71.41 C ATOM 1029 CE LYS A 100 17.157 7.004 -1.554 1.00 10.13 C ATOM 1030 NZ LYS A 100 17.239 8.380 -2.113 1.00 20.42 N ATOM 0 H LYS A 100 13.921 5.028 3.500 1.00 72.42 H new ATOM 0 HA LYS A 100 14.864 3.442 1.310 1.00 63.03 H new ATOM 0 HB2 LYS A 100 14.443 5.949 1.360 1.00 51.25 H new ATOM 0 HB3 LYS A 100 15.882 6.113 2.346 1.00 51.25 H new ATOM 0 HG2 LYS A 100 17.284 5.221 0.550 1.00 41.11 H new ATOM 0 HG3 LYS A 100 15.874 4.849 -0.423 1.00 41.11 H new ATOM 0 HD2 LYS A 100 15.300 7.280 -0.508 1.00 71.41 H new ATOM 0 HD3 LYS A 100 16.720 7.645 0.451 1.00 71.41 H new ATOM 0 HE2 LYS A 100 18.162 6.641 -1.337 1.00 10.13 H new ATOM 0 HE3 LYS A 100 16.730 6.335 -2.301 1.00 10.13 H new ATOM 0 HZ1 LYS A 100 17.821 8.370 -2.975 1.00 20.42 H new ATOM 0 HZ2 LYS A 100 16.283 8.718 -2.344 1.00 20.42 H new ATOM 0 HZ3 LYS A 100 17.670 9.015 -1.411 1.00 20.42 H new ATOM 1044 N ILE A 101 16.965 2.402 2.091 1.00 73.33 N ATOM 1045 CA ILE A 101 18.178 1.730 2.562 1.00 35.44 C ATOM 1046 C ILE A 101 19.439 2.353 1.940 1.00 34.35 C ATOM 1047 O ILE A 101 19.751 2.122 0.772 1.00 33.34 O ATOM 1048 CB ILE A 101 18.152 0.209 2.249 1.00 14.32 C ATOM 1049 CG1 ILE A 101 16.856 -0.432 2.771 1.00 24.52 C ATOM 1050 CG2 ILE A 101 19.368 -0.482 2.863 1.00 53.12 C ATOM 1051 CD1 ILE A 101 16.755 -1.919 2.493 1.00 52.32 C ATOM 0 H ILE A 101 16.511 1.947 1.299 1.00 73.33 H new ATOM 0 HA ILE A 101 18.207 1.865 3.643 1.00 35.44 H new ATOM 0 HB ILE A 101 18.187 0.083 1.167 1.00 14.32 H new ATOM 0 HG12 ILE A 101 16.787 -0.267 3.846 1.00 24.52 H new ATOM 0 HG13 ILE A 101 16.003 0.072 2.316 1.00 24.52 H new ATOM 0 HG21 ILE A 101 19.335 -1.547 2.635 1.00 53.12 H new ATOM 0 HG22 ILE A 101 20.279 -0.050 2.449 1.00 53.12 H new ATOM 0 HG23 ILE A 101 19.359 -0.342 3.944 1.00 53.12 H new ATOM 0 HD11 ILE A 101 15.814 -2.300 2.890 1.00 52.32 H new ATOM 0 HD12 ILE A 101 16.791 -2.091 1.417 1.00 52.32 H new ATOM 0 HD13 ILE A 101 17.587 -2.436 2.971 1.00 52.32 H new