USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 400 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 31 TYR OH : rot 18:sc= 0.326 USER MOD Set 1.2: A 33 GLN : amide:sc= -0.0342 K(o=0.29,f=-0.31) USER MOD Single : A 7 MET CE :methyl -172:sc= -0.0572 (180deg=-0.253) USER MOD Single : A 8 LYS NZ :NH3+ 152:sc= 1.11 (180deg=0.666) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0226 USER MOD Single : A 10 GLN : amide:sc= -0.0897 X(o=-0.09,f=-0.16) USER MOD Single : A 14 THR OG1 : rot 85:sc= 1.2 USER MOD Single : A 20 HIS : no HD1:sc=-0.00264 X(o=-0.0026,f=0) USER MOD Single : A 22 SER OG : rot 170:sc= -0.211 USER MOD Single : A 24 MET CE :methyl -143:sc= -0.616 (180deg=-1.05) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -6:sc= 0.542 USER MOD Single : A 37 SER OG : rot 180:sc= 0.0823 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc= -0.0613 X(o=-0.061,f=0) USER MOD Single : A 54 TYR OH : rot 180:sc= -0.355 USER MOD Single : A 55 THR OG1 : rot 88:sc= 2.11 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 1.18 K(o=1.2,f=-0.014) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N MET A 7 16.641 0.447 -1.138 1.00 14.41 N ATOM 88 CA MET A 7 15.323 0.815 -0.624 1.00 71.11 C ATOM 89 C MET A 7 14.364 -0.376 -0.755 1.00 10.21 C ATOM 90 O MET A 7 14.728 -1.397 -1.347 1.00 33.10 O ATOM 91 CB MET A 7 14.787 1.987 -1.467 1.00 21.14 C ATOM 92 CG MET A 7 15.684 3.227 -1.420 1.00 44.45 C ATOM 93 SD MET A 7 16.077 3.859 0.235 1.00 23.14 S ATOM 94 CE MET A 7 14.416 3.953 0.963 1.00 24.33 C ATOM 0 HA MET A 7 15.399 1.099 0.425 1.00 71.11 H new ATOM 0 HB2 MET A 7 14.682 1.662 -2.502 1.00 21.14 H new ATOM 0 HB3 MET A 7 13.791 2.254 -1.114 1.00 21.14 H new ATOM 0 HG2 MET A 7 16.619 2.995 -1.931 1.00 44.45 H new ATOM 0 HG3 MET A 7 15.201 4.023 -1.986 1.00 44.45 H new ATOM 0 HE1 MET A 7 14.470 4.457 1.928 1.00 24.33 H new ATOM 0 HE2 MET A 7 13.758 4.513 0.298 1.00 24.33 H new ATOM 0 HE3 MET A 7 14.022 2.946 1.101 1.00 24.33 H new ATOM 102 N LYS A 8 13.129 -0.240 -0.253 1.00 74.24 N ATOM 103 CA LYS A 8 12.092 -1.243 -0.472 1.00 72.05 C ATOM 104 C LYS A 8 11.751 -1.344 -1.955 1.00 74.03 C ATOM 105 O LYS A 8 11.627 -0.331 -2.660 1.00 11.52 O ATOM 106 CB LYS A 8 10.825 -0.958 0.352 1.00 10.11 C ATOM 107 CG LYS A 8 11.061 -1.285 1.829 1.00 74.45 C ATOM 108 CD LYS A 8 9.754 -1.336 2.631 1.00 62.03 C ATOM 109 CE LYS A 8 10.067 -1.775 4.061 1.00 50.14 C ATOM 110 NZ LYS A 8 10.234 -3.243 4.168 1.00 14.53 N ATOM 0 H LYS A 8 12.829 0.558 0.307 1.00 74.24 H new ATOM 0 HA LYS A 8 12.491 -2.199 -0.132 1.00 72.05 H new ATOM 0 HB2 LYS A 8 10.543 0.090 0.246 1.00 10.11 H new ATOM 0 HB3 LYS A 8 9.995 -1.552 -0.030 1.00 10.11 H new ATOM 0 HG2 LYS A 8 11.571 -2.245 1.909 1.00 74.45 H new ATOM 0 HG3 LYS A 8 11.722 -0.535 2.264 1.00 74.45 H new ATOM 0 HD2 LYS A 8 9.275 -0.357 2.634 1.00 62.03 H new ATOM 0 HD3 LYS A 8 9.054 -2.032 2.168 1.00 62.03 H new ATOM 0 HE2 LYS A 8 10.977 -1.281 4.401 1.00 50.14 H new ATOM 0 HE3 LYS A 8 9.263 -1.453 4.723 1.00 50.14 H new ATOM 0 HZ1 LYS A 8 10.875 -3.463 4.957 1.00 14.53 H new ATOM 0 HZ2 LYS A 8 9.309 -3.686 4.340 1.00 14.53 H new ATOM 0 HZ3 LYS A 8 10.636 -3.612 3.283 1.00 14.53 H new ATOM 120 N THR A 9 11.579 -2.572 -2.429 1.00 31.41 N ATOM 121 CA THR A 9 11.135 -2.825 -3.787 1.00 13.31 C ATOM 122 C THR A 9 9.636 -2.536 -3.900 1.00 12.13 C ATOM 123 O THR A 9 8.935 -2.364 -2.895 1.00 1.41 O ATOM 124 CB THR A 9 11.496 -4.263 -4.189 1.00 63.21 C ATOM 125 OG1 THR A 9 10.808 -5.186 -3.378 1.00 53.54 O ATOM 126 CG2 THR A 9 13.006 -4.494 -4.067 1.00 35.22 C ATOM 0 H THR A 9 11.744 -3.416 -1.881 1.00 31.41 H new ATOM 0 HA THR A 9 11.644 -2.160 -4.484 1.00 13.31 H new ATOM 0 HB THR A 9 11.200 -4.410 -5.228 1.00 63.21 H new ATOM 0 HG1 THR A 9 11.046 -6.098 -3.646 1.00 53.54 H new ATOM 0 HG21 THR A 9 13.242 -5.518 -4.356 1.00 35.22 H new ATOM 0 HG22 THR A 9 13.534 -3.801 -4.722 1.00 35.22 H new ATOM 0 HG23 THR A 9 13.317 -4.327 -3.036 1.00 35.22 H new ATOM 134 N GLN A 10 9.129 -2.527 -5.133 1.00 64.41 N ATOM 135 CA GLN A 10 7.698 -2.460 -5.390 1.00 43.51 C ATOM 136 C GLN A 10 7.002 -3.702 -4.818 1.00 61.42 C ATOM 137 O GLN A 10 5.841 -3.630 -4.407 1.00 44.54 O ATOM 138 CB GLN A 10 7.498 -2.303 -6.907 1.00 40.54 C ATOM 139 CG GLN A 10 6.176 -1.622 -7.277 1.00 2.21 C ATOM 140 CD GLN A 10 4.961 -2.535 -7.225 1.00 75.20 C ATOM 141 OE1 GLN A 10 4.974 -3.643 -7.762 1.00 75.32 O ATOM 142 NE2 GLN A 10 3.884 -2.076 -6.623 1.00 24.32 N ATOM 0 H GLN A 10 9.701 -2.566 -5.977 1.00 64.41 H new ATOM 0 HA GLN A 10 7.243 -1.603 -4.893 1.00 43.51 H new ATOM 0 HB2 GLN A 10 8.325 -1.723 -7.317 1.00 40.54 H new ATOM 0 HB3 GLN A 10 7.535 -3.287 -7.375 1.00 40.54 H new ATOM 0 HG2 GLN A 10 6.013 -0.782 -6.602 1.00 2.21 H new ATOM 0 HG3 GLN A 10 6.263 -1.210 -8.283 1.00 2.21 H new ATOM 0 HE21 GLN A 10 3.898 -1.155 -6.185 1.00 24.32 H new ATOM 0 HE22 GLN A 10 3.036 -2.642 -6.594 1.00 24.32 H new ATOM 149 N GLU A 11 7.724 -4.826 -4.755 1.00 63.23 N ATOM 150 CA GLU A 11 7.249 -6.061 -4.172 1.00 33.44 C ATOM 151 C GLU A 11 6.964 -5.856 -2.698 1.00 32.13 C ATOM 152 O GLU A 11 5.853 -6.130 -2.252 1.00 13.11 O ATOM 153 CB GLU A 11 8.282 -7.189 -4.348 1.00 51.55 C ATOM 154 CG GLU A 11 7.477 -8.464 -4.600 1.00 32.02 C ATOM 155 CD GLU A 11 8.303 -9.676 -4.995 1.00 23.14 C ATOM 156 OE1 GLU A 11 9.063 -9.585 -5.984 1.00 11.40 O ATOM 157 OE2 GLU A 11 8.094 -10.762 -4.402 1.00 1.54 O ATOM 0 H GLU A 11 8.674 -4.892 -5.119 1.00 63.23 H new ATOM 0 HA GLU A 11 6.333 -6.351 -4.686 1.00 33.44 H new ATOM 0 HB2 GLU A 11 8.951 -6.979 -5.183 1.00 51.55 H new ATOM 0 HB3 GLU A 11 8.904 -7.290 -3.459 1.00 51.55 H new ATOM 0 HG2 GLU A 11 6.914 -8.705 -3.698 1.00 32.02 H new ATOM 0 HG3 GLU A 11 6.749 -8.267 -5.387 1.00 32.02 H new ATOM 162 N GLU A 12 7.964 -5.364 -1.962 1.00 43.54 N ATOM 163 CA GLU A 12 7.886 -5.216 -0.523 1.00 10.10 C ATOM 164 C GLU A 12 6.706 -4.334 -0.161 1.00 65.32 C ATOM 165 O GLU A 12 5.905 -4.715 0.689 1.00 2.51 O ATOM 166 CB GLU A 12 9.166 -4.591 0.034 1.00 53.33 C ATOM 167 CG GLU A 12 10.332 -5.573 0.041 1.00 3.50 C ATOM 168 CD GLU A 12 11.476 -5.018 0.892 1.00 73.32 C ATOM 169 OE1 GLU A 12 11.320 -4.828 2.123 1.00 5.33 O ATOM 170 OE2 GLU A 12 12.539 -4.729 0.295 1.00 11.13 O ATOM 0 H GLU A 12 8.852 -5.058 -2.359 1.00 43.54 H new ATOM 0 HA GLU A 12 7.760 -6.207 -0.087 1.00 10.10 H new ATOM 0 HB2 GLU A 12 9.432 -3.719 -0.563 1.00 53.33 H new ATOM 0 HB3 GLU A 12 8.984 -4.239 1.049 1.00 53.33 H new ATOM 0 HG2 GLU A 12 10.006 -6.535 0.437 1.00 3.50 H new ATOM 0 HG3 GLU A 12 10.677 -5.748 -0.978 1.00 3.50 H new ATOM 175 N LEU A 13 6.603 -3.171 -0.810 1.00 54.14 N ATOM 176 CA LEU A 13 5.531 -2.222 -0.562 1.00 52.24 C ATOM 177 C LEU A 13 4.182 -2.887 -0.832 1.00 5.12 C ATOM 178 O LEU A 13 3.303 -2.800 0.022 1.00 12.22 O ATOM 179 CB LEU A 13 5.792 -0.927 -1.374 1.00 52.41 C ATOM 180 CG LEU A 13 7.041 -0.159 -0.870 1.00 73.10 C ATOM 181 CD1 LEU A 13 7.128 1.203 -1.554 1.00 3.43 C ATOM 182 CD2 LEU A 13 7.076 0.072 0.644 1.00 51.54 C ATOM 0 H LEU A 13 7.266 -2.867 -1.523 1.00 54.14 H new ATOM 0 HA LEU A 13 5.503 -1.918 0.484 1.00 52.24 H new ATOM 0 HB2 LEU A 13 5.924 -1.181 -2.426 1.00 52.41 H new ATOM 0 HB3 LEU A 13 4.919 -0.278 -1.310 1.00 52.41 H new ATOM 0 HG LEU A 13 7.888 -0.798 -1.121 1.00 73.10 H new ATOM 0 HD11 LEU A 13 8.008 1.735 -1.194 1.00 3.43 H new ATOM 0 HD12 LEU A 13 7.204 1.064 -2.632 1.00 3.43 H new ATOM 0 HD13 LEU A 13 6.234 1.783 -1.325 1.00 3.43 H new ATOM 0 HD21 LEU A 13 7.983 0.616 0.908 1.00 51.54 H new ATOM 0 HD22 LEU A 13 6.204 0.654 0.944 1.00 51.54 H new ATOM 0 HD23 LEU A 13 7.066 -0.889 1.159 1.00 51.54 H new ATOM 193 N THR A 14 4.014 -3.580 -1.963 1.00 72.04 N ATOM 194 CA THR A 14 2.764 -4.279 -2.256 1.00 30.13 C ATOM 195 C THR A 14 2.448 -5.280 -1.148 1.00 53.24 C ATOM 196 O THR A 14 1.337 -5.282 -0.625 1.00 61.14 O ATOM 197 CB THR A 14 2.842 -5.001 -3.615 1.00 62.22 C ATOM 198 OG1 THR A 14 3.158 -4.097 -4.650 1.00 0.45 O ATOM 199 CG2 THR A 14 1.516 -5.668 -4.008 1.00 3.14 C ATOM 0 H THR A 14 4.727 -3.670 -2.687 1.00 72.04 H new ATOM 0 HA THR A 14 1.965 -3.540 -2.307 1.00 30.13 H new ATOM 0 HB THR A 14 3.616 -5.759 -3.494 1.00 62.22 H new ATOM 0 HG1 THR A 14 4.130 -3.983 -4.700 1.00 0.45 H new ATOM 0 HG21 THR A 14 1.629 -6.161 -4.973 1.00 3.14 H new ATOM 0 HG22 THR A 14 1.242 -6.405 -3.254 1.00 3.14 H new ATOM 0 HG23 THR A 14 0.734 -4.911 -4.076 1.00 3.14 H new ATOM 207 N GLU A 15 3.403 -6.141 -0.807 1.00 52.34 N ATOM 208 CA GLU A 15 3.205 -7.254 0.106 1.00 50.53 C ATOM 209 C GLU A 15 2.854 -6.771 1.507 1.00 10.12 C ATOM 210 O GLU A 15 2.090 -7.449 2.195 1.00 44.40 O ATOM 211 CB GLU A 15 4.473 -8.112 0.108 1.00 50.31 C ATOM 212 CG GLU A 15 4.523 -8.989 -1.149 1.00 44.44 C ATOM 213 CD GLU A 15 3.594 -10.196 -1.016 1.00 14.41 C ATOM 214 OE1 GLU A 15 3.986 -11.181 -0.351 1.00 61.31 O ATOM 215 OE2 GLU A 15 2.494 -10.214 -1.615 1.00 62.44 O ATOM 0 H GLU A 15 4.355 -6.080 -1.168 1.00 52.34 H new ATOM 0 HA GLU A 15 2.361 -7.855 -0.231 1.00 50.53 H new ATOM 0 HB2 GLU A 15 5.354 -7.471 0.148 1.00 50.31 H new ATOM 0 HB3 GLU A 15 4.494 -8.740 0.999 1.00 50.31 H new ATOM 0 HG2 GLU A 15 4.235 -8.399 -2.019 1.00 44.44 H new ATOM 0 HG3 GLU A 15 5.545 -9.329 -1.318 1.00 44.44 H new ATOM 220 N ILE A 16 3.352 -5.600 1.912 1.00 1.11 N ATOM 221 CA ILE A 16 2.951 -4.963 3.154 1.00 33.11 C ATOM 222 C ILE A 16 1.465 -4.650 3.078 1.00 43.21 C ATOM 223 O ILE A 16 0.684 -5.195 3.855 1.00 25.31 O ATOM 224 CB ILE A 16 3.803 -3.702 3.440 1.00 73.20 C ATOM 225 CG1 ILE A 16 5.270 -4.057 3.737 1.00 52.51 C ATOM 226 CG2 ILE A 16 3.246 -2.921 4.634 1.00 30.11 C ATOM 227 CD1 ILE A 16 6.230 -2.878 3.537 1.00 2.33 C ATOM 0 H ILE A 16 4.045 -5.072 1.382 1.00 1.11 H new ATOM 0 HA ILE A 16 3.126 -5.639 3.991 1.00 33.11 H new ATOM 0 HB ILE A 16 3.758 -3.090 2.539 1.00 73.20 H new ATOM 0 HG12 ILE A 16 5.350 -4.412 4.764 1.00 52.51 H new ATOM 0 HG13 ILE A 16 5.576 -4.880 3.091 1.00 52.51 H new ATOM 0 HG21 ILE A 16 3.863 -2.041 4.813 1.00 30.11 H new ATOM 0 HG22 ILE A 16 2.223 -2.610 4.420 1.00 30.11 H new ATOM 0 HG23 ILE A 16 3.254 -3.556 5.520 1.00 30.11 H new ATOM 0 HD11 ILE A 16 7.248 -3.195 3.763 1.00 2.33 H new ATOM 0 HD12 ILE A 16 6.177 -2.537 2.503 1.00 2.33 H new ATOM 0 HD13 ILE A 16 5.948 -2.062 4.203 1.00 2.33 H new ATOM 238 N VAL A 17 1.070 -3.762 2.169 1.00 53.52 N ATOM 239 CA VAL A 17 -0.273 -3.195 2.171 1.00 21.15 C ATOM 240 C VAL A 17 -1.315 -4.272 1.830 1.00 34.21 C ATOM 241 O VAL A 17 -2.450 -4.232 2.308 1.00 62.00 O ATOM 242 CB VAL A 17 -0.312 -1.985 1.224 1.00 23.11 C ATOM 243 CG1 VAL A 17 -1.645 -1.250 1.350 1.00 44.50 C ATOM 244 CG2 VAL A 17 0.800 -0.974 1.547 1.00 23.13 C ATOM 0 H VAL A 17 1.667 -3.418 1.417 1.00 53.52 H new ATOM 0 HA VAL A 17 -0.532 -2.836 3.167 1.00 21.15 H new ATOM 0 HB VAL A 17 -0.174 -2.375 0.216 1.00 23.11 H new ATOM 0 HG11 VAL A 17 -1.655 -0.396 0.673 1.00 44.50 H new ATOM 0 HG12 VAL A 17 -2.460 -1.927 1.093 1.00 44.50 H new ATOM 0 HG13 VAL A 17 -1.773 -0.901 2.375 1.00 44.50 H new ATOM 0 HG21 VAL A 17 0.739 -0.133 0.856 1.00 23.13 H new ATOM 0 HG22 VAL A 17 0.679 -0.614 2.569 1.00 23.13 H new ATOM 0 HG23 VAL A 17 1.772 -1.457 1.446 1.00 23.13 H new ATOM 254 N ARG A 18 -0.922 -5.287 1.057 1.00 14.51 N ATOM 255 CA ARG A 18 -1.678 -6.513 0.867 1.00 30.35 C ATOM 256 C ARG A 18 -1.959 -7.145 2.215 1.00 41.11 C ATOM 257 O ARG A 18 -3.121 -7.306 2.560 1.00 2.51 O ATOM 258 CB ARG A 18 -0.867 -7.463 -0.015 1.00 1.32 C ATOM 259 CG ARG A 18 -1.595 -8.785 -0.272 1.00 21.22 C ATOM 260 CD ARG A 18 -0.641 -9.825 -0.857 1.00 23.44 C ATOM 261 NE ARG A 18 -1.278 -11.146 -0.859 1.00 61.04 N ATOM 262 CZ ARG A 18 -0.670 -12.312 -1.079 1.00 4.32 C ATOM 263 NH1 ARG A 18 0.629 -12.357 -1.359 1.00 21.12 N ATOM 264 NH2 ARG A 18 -1.365 -13.440 -1.009 1.00 45.23 N ATOM 0 H ARG A 18 -0.046 -5.272 0.535 1.00 14.51 H new ATOM 0 HA ARG A 18 -2.629 -6.299 0.379 1.00 30.35 H new ATOM 0 HB2 ARG A 18 -0.654 -6.977 -0.967 1.00 1.32 H new ATOM 0 HB3 ARG A 18 0.092 -7.666 0.461 1.00 1.32 H new ATOM 0 HG2 ARG A 18 -2.020 -9.158 0.660 1.00 21.22 H new ATOM 0 HG3 ARG A 18 -2.426 -8.620 -0.958 1.00 21.22 H new ATOM 0 HD2 ARG A 18 -0.363 -9.545 -1.873 1.00 23.44 H new ATOM 0 HD3 ARG A 18 0.278 -9.857 -0.272 1.00 23.44 H new ATOM 0 HE ARG A 18 -2.281 -11.176 -0.675 1.00 61.04 H new ATOM 0 HH11 ARG A 18 1.171 -11.494 -1.407 1.00 21.12 H new ATOM 0 HH12 ARG A 18 1.084 -13.255 -1.526 1.00 21.12 H new ATOM 0 HH21 ARG A 18 -2.360 -13.413 -0.788 1.00 45.23 H new ATOM 0 HH22 ARG A 18 -0.904 -14.334 -1.177 1.00 45.23 H new ATOM 275 N ASP A 19 -0.908 -7.507 2.949 1.00 50.11 N ATOM 276 CA ASP A 19 -1.015 -8.233 4.209 1.00 52.52 C ATOM 277 C ASP A 19 -1.737 -7.406 5.279 1.00 42.24 C ATOM 278 O ASP A 19 -2.333 -7.957 6.204 1.00 42.53 O ATOM 279 CB ASP A 19 0.383 -8.648 4.672 1.00 10.54 C ATOM 280 CG ASP A 19 0.305 -9.697 5.773 1.00 13.41 C ATOM 281 OD1 ASP A 19 -0.241 -10.787 5.501 1.00 32.14 O ATOM 282 OD2 ASP A 19 0.811 -9.449 6.893 1.00 4.32 O ATOM 0 H ASP A 19 0.054 -7.300 2.680 1.00 50.11 H new ATOM 0 HA ASP A 19 -1.617 -9.127 4.050 1.00 52.52 H new ATOM 0 HB2 ASP A 19 0.947 -9.044 3.827 1.00 10.54 H new ATOM 0 HB3 ASP A 19 0.924 -7.774 5.035 1.00 10.54 H new ATOM 286 N HIS A 20 -1.741 -6.075 5.126 1.00 53.50 N ATOM 287 CA HIS A 20 -2.571 -5.184 5.938 1.00 31.05 C ATOM 288 C HIS A 20 -4.052 -5.462 5.700 1.00 52.50 C ATOM 289 O HIS A 20 -4.838 -5.441 6.646 1.00 21.21 O ATOM 290 CB HIS A 20 -2.238 -3.703 5.715 1.00 62.30 C ATOM 291 CG HIS A 20 -1.199 -3.182 6.678 1.00 21.01 C ATOM 292 ND1 HIS A 20 -1.453 -2.554 7.877 1.00 62.32 N ATOM 293 CD2 HIS A 20 0.157 -3.216 6.516 1.00 72.43 C ATOM 294 CE1 HIS A 20 -0.274 -2.191 8.411 1.00 50.42 C ATOM 295 NE2 HIS A 20 0.737 -2.544 7.596 1.00 51.20 N ATOM 0 H HIS A 20 -1.169 -5.589 4.436 1.00 53.50 H new ATOM 0 HA HIS A 20 -2.343 -5.397 6.983 1.00 31.05 H new ATOM 0 HB2 HIS A 20 -1.881 -3.566 4.694 1.00 62.30 H new ATOM 0 HB3 HIS A 20 -3.148 -3.112 5.816 1.00 62.30 H new ATOM 0 HD2 HIS A 20 0.687 -3.680 5.698 1.00 72.43 H new ATOM 0 HE1 HIS A 20 -0.155 -1.688 9.359 1.00 50.42 H new ATOM 0 HE2 HIS A 20 1.730 -2.358 7.738 1.00 51.20 H new ATOM 302 N PHE A 21 -4.454 -5.707 4.451 1.00 14.25 N ATOM 303 CA PHE A 21 -5.854 -5.662 4.062 1.00 2.53 C ATOM 304 C PHE A 21 -6.484 -7.023 3.799 1.00 73.44 C ATOM 305 O PHE A 21 -7.700 -7.155 3.948 1.00 13.15 O ATOM 306 CB PHE A 21 -6.051 -4.698 2.898 1.00 71.22 C ATOM 307 CG PHE A 21 -7.085 -3.679 3.292 1.00 30.24 C ATOM 308 CD1 PHE A 21 -8.445 -4.026 3.310 1.00 51.33 C ATOM 309 CD2 PHE A 21 -6.665 -2.451 3.819 1.00 74.30 C ATOM 310 CE1 PHE A 21 -9.391 -3.084 3.753 1.00 71.43 C ATOM 311 CE2 PHE A 21 -7.612 -1.508 4.245 1.00 24.41 C ATOM 312 CZ PHE A 21 -8.978 -1.821 4.204 1.00 14.41 C ATOM 0 H PHE A 21 -3.818 -5.940 3.689 1.00 14.25 H new ATOM 0 HA PHE A 21 -6.398 -5.284 4.928 1.00 2.53 H new ATOM 0 HB2 PHE A 21 -5.110 -4.207 2.650 1.00 71.22 H new ATOM 0 HB3 PHE A 21 -6.372 -5.239 2.008 1.00 71.22 H new ATOM 0 HD1 PHE A 21 -8.762 -5.007 2.987 1.00 51.33 H new ATOM 0 HD2 PHE A 21 -5.611 -2.230 3.897 1.00 74.30 H new ATOM 0 HE1 PHE A 21 -10.442 -3.334 3.746 1.00 71.43 H new ATOM 0 HE2 PHE A 21 -7.289 -0.542 4.604 1.00 24.41 H new ATOM 0 HZ PHE A 21 -9.710 -1.092 4.519 1.00 14.41 H new ATOM 321 N SER A 22 -5.693 -8.059 3.516 1.00 22.42 N ATOM 322 CA SER A 22 -6.155 -9.446 3.458 1.00 64.13 C ATOM 323 C SER A 22 -6.777 -9.894 4.786 1.00 54.24 C ATOM 324 O SER A 22 -7.453 -10.923 4.843 1.00 30.44 O ATOM 325 CB SER A 22 -4.964 -10.347 3.099 1.00 44.53 C ATOM 326 OG SER A 22 -3.848 -10.044 3.914 1.00 64.42 O ATOM 0 H SER A 22 -4.698 -7.956 3.318 1.00 22.42 H new ATOM 0 HA SER A 22 -6.931 -9.524 2.697 1.00 64.13 H new ATOM 0 HB2 SER A 22 -5.241 -11.393 3.227 1.00 44.53 H new ATOM 0 HB3 SER A 22 -4.702 -10.212 2.050 1.00 44.53 H new ATOM 0 HG SER A 22 -3.156 -10.726 3.788 1.00 64.42 H new ATOM 331 N ASP A 23 -6.566 -9.122 5.852 1.00 42.12 N ATOM 332 CA ASP A 23 -6.960 -9.430 7.225 1.00 51.12 C ATOM 333 C ASP A 23 -8.167 -8.571 7.645 1.00 45.42 C ATOM 334 O ASP A 23 -8.635 -8.617 8.784 1.00 52.13 O ATOM 335 CB ASP A 23 -5.743 -9.179 8.126 1.00 23.04 C ATOM 336 CG ASP A 23 -5.671 -10.175 9.280 1.00 14.34 C ATOM 337 OD1 ASP A 23 -6.605 -10.204 10.110 1.00 34.44 O ATOM 338 OD2 ASP A 23 -4.665 -10.917 9.379 1.00 22.11 O ATOM 0 H ASP A 23 -6.093 -8.222 5.777 1.00 42.12 H new ATOM 0 HA ASP A 23 -7.271 -10.471 7.314 1.00 51.12 H new ATOM 0 HB2 ASP A 23 -4.832 -9.246 7.532 1.00 23.04 H new ATOM 0 HB3 ASP A 23 -5.790 -8.165 8.524 1.00 23.04 H new ATOM 342 N MET A 24 -8.668 -7.736 6.725 1.00 73.40 N ATOM 343 CA MET A 24 -9.682 -6.724 6.991 1.00 21.12 C ATOM 344 C MET A 24 -10.817 -6.747 5.959 1.00 25.31 C ATOM 345 O MET A 24 -11.678 -5.865 6.020 1.00 30.31 O ATOM 346 CB MET A 24 -9.030 -5.332 7.106 1.00 1.53 C ATOM 347 CG MET A 24 -7.954 -5.272 8.202 1.00 45.10 C ATOM 348 SD MET A 24 -7.487 -3.613 8.782 1.00 54.41 S ATOM 349 CE MET A 24 -7.161 -2.768 7.216 1.00 5.33 C ATOM 0 H MET A 24 -8.367 -7.752 5.751 1.00 73.40 H new ATOM 0 HA MET A 24 -10.147 -6.961 7.948 1.00 21.12 H new ATOM 0 HB2 MET A 24 -8.583 -5.064 6.149 1.00 1.53 H new ATOM 0 HB3 MET A 24 -9.800 -4.590 7.317 1.00 1.53 H new ATOM 0 HG2 MET A 24 -8.305 -5.848 9.058 1.00 45.10 H new ATOM 0 HG3 MET A 24 -7.058 -5.769 7.830 1.00 45.10 H new ATOM 0 HE1 MET A 24 -6.318 -2.088 7.338 1.00 5.33 H new ATOM 0 HE2 MET A 24 -6.925 -3.504 6.448 1.00 5.33 H new ATOM 0 HE3 MET A 24 -8.043 -2.202 6.917 1.00 5.33 H new ATOM 357 N GLY A 25 -10.872 -7.725 5.046 1.00 72.14 N ATOM 358 CA GLY A 25 -12.081 -7.978 4.263 1.00 63.20 C ATOM 359 C GLY A 25 -11.845 -8.672 2.923 1.00 34.01 C ATOM 360 O GLY A 25 -11.047 -9.606 2.831 1.00 64.20 O ATOM 0 H GLY A 25 -10.095 -8.350 4.834 1.00 72.14 H new ATOM 0 HA2 GLY A 25 -12.760 -8.589 4.858 1.00 63.20 H new ATOM 0 HA3 GLY A 25 -12.584 -7.028 4.080 1.00 63.20 H new ATOM 364 N GLU A 26 -12.626 -8.259 1.917 1.00 3.33 N ATOM 365 CA GLU A 26 -12.831 -8.943 0.643 1.00 71.23 C ATOM 366 C GLU A 26 -12.626 -7.956 -0.500 1.00 50.11 C ATOM 367 O GLU A 26 -13.502 -7.191 -0.922 1.00 42.42 O ATOM 368 CB GLU A 26 -14.189 -9.649 0.635 1.00 14.45 C ATOM 369 CG GLU A 26 -14.036 -11.000 1.344 1.00 24.35 C ATOM 370 CD GLU A 26 -13.688 -12.148 0.395 1.00 45.33 C ATOM 371 OE1 GLU A 26 -14.601 -12.683 -0.279 1.00 24.14 O ATOM 372 OE2 GLU A 26 -12.510 -12.576 0.348 1.00 52.10 O ATOM 0 H GLU A 26 -13.159 -7.391 1.978 1.00 3.33 H new ATOM 0 HA GLU A 26 -12.093 -9.732 0.502 1.00 71.23 H new ATOM 0 HB2 GLU A 26 -14.937 -9.038 1.140 1.00 14.45 H new ATOM 0 HB3 GLU A 26 -14.535 -9.795 -0.388 1.00 14.45 H new ATOM 0 HG2 GLU A 26 -13.258 -10.918 2.103 1.00 24.35 H new ATOM 0 HG3 GLU A 26 -14.965 -11.237 1.863 1.00 24.35 H new ATOM 377 N ILE A 27 -11.373 -7.951 -0.921 1.00 53.30 N ATOM 378 CA ILE A 27 -10.786 -7.122 -1.947 1.00 41.11 C ATOM 379 C ILE A 27 -11.192 -7.657 -3.329 1.00 73.23 C ATOM 380 O ILE A 27 -10.841 -8.772 -3.723 1.00 62.12 O ATOM 381 CB ILE A 27 -9.253 -7.133 -1.768 1.00 10.55 C ATOM 382 CG1 ILE A 27 -8.749 -6.609 -0.397 1.00 13.11 C ATOM 383 CG2 ILE A 27 -8.635 -6.273 -2.870 1.00 53.41 C ATOM 384 CD1 ILE A 27 -7.511 -7.372 0.091 1.00 1.12 C ATOM 0 H ILE A 27 -10.684 -8.584 -0.515 1.00 53.30 H new ATOM 0 HA ILE A 27 -11.142 -6.095 -1.867 1.00 41.11 H new ATOM 0 HB ILE A 27 -8.949 -8.178 -1.822 1.00 10.55 H new ATOM 0 HG12 ILE A 27 -8.512 -5.548 -0.479 1.00 13.11 H new ATOM 0 HG13 ILE A 27 -9.546 -6.701 0.341 1.00 13.11 H new ATOM 0 HG21 ILE A 27 -7.550 -6.267 -2.762 1.00 53.41 H new ATOM 0 HG22 ILE A 27 -8.900 -6.684 -3.844 1.00 53.41 H new ATOM 0 HG23 ILE A 27 -9.013 -5.254 -2.791 1.00 53.41 H new ATOM 0 HD11 ILE A 27 -7.193 -6.972 1.054 1.00 1.12 H new ATOM 0 HD12 ILE A 27 -7.754 -8.429 0.200 1.00 1.12 H new ATOM 0 HD13 ILE A 27 -6.705 -7.258 -0.633 1.00 1.12 H new ATOM 395 N ALA A 28 -11.864 -6.828 -4.128 1.00 54.34 N ATOM 396 CA ALA A 28 -11.994 -7.067 -5.558 1.00 61.12 C ATOM 397 C ALA A 28 -10.643 -6.854 -6.247 1.00 0.35 C ATOM 398 O ALA A 28 -10.273 -7.669 -7.091 1.00 43.24 O ATOM 399 CB ALA A 28 -13.058 -6.154 -6.175 1.00 34.22 C ATOM 0 H ALA A 28 -12.328 -5.980 -3.802 1.00 54.34 H new ATOM 0 HA ALA A 28 -12.312 -8.099 -5.707 1.00 61.12 H new ATOM 0 HB1 ALA A 28 -13.134 -6.354 -7.244 1.00 34.22 H new ATOM 0 HB2 ALA A 28 -14.021 -6.345 -5.701 1.00 34.22 H new ATOM 0 HB3 ALA A 28 -12.778 -5.112 -6.020 1.00 34.22 H new ATOM 405 N THR A 29 -9.923 -5.766 -5.937 1.00 54.51 N ATOM 406 CA THR A 29 -8.664 -5.395 -6.589 1.00 0.15 C ATOM 407 C THR A 29 -7.726 -4.706 -5.594 1.00 12.25 C ATOM 408 O THR A 29 -8.152 -3.809 -4.858 1.00 15.41 O ATOM 409 CB THR A 29 -8.971 -4.469 -7.785 1.00 33.35 C ATOM 410 OG1 THR A 29 -9.824 -5.114 -8.718 1.00 22.41 O ATOM 411 CG2 THR A 29 -7.732 -4.004 -8.557 1.00 73.30 C ATOM 0 H THR A 29 -10.207 -5.108 -5.211 1.00 54.51 H new ATOM 0 HA THR A 29 -8.162 -6.293 -6.949 1.00 0.15 H new ATOM 0 HB THR A 29 -9.444 -3.596 -7.336 1.00 33.35 H new ATOM 0 HG1 THR A 29 -10.007 -4.509 -9.467 1.00 22.41 H new ATOM 0 HG21 THR A 29 -8.037 -3.358 -9.380 1.00 73.30 H new ATOM 0 HG22 THR A 29 -7.072 -3.452 -7.888 1.00 73.30 H new ATOM 0 HG23 THR A 29 -7.203 -4.871 -8.953 1.00 73.30 H new ATOM 419 N LEU A 30 -6.445 -5.100 -5.624 1.00 55.13 N ATOM 420 CA LEU A 30 -5.340 -4.500 -4.885 1.00 14.13 C ATOM 421 C LEU A 30 -4.197 -4.257 -5.867 1.00 63.14 C ATOM 422 O LEU A 30 -3.500 -5.189 -6.272 1.00 62.02 O ATOM 423 CB LEU A 30 -4.897 -5.405 -3.722 1.00 3.43 C ATOM 424 CG LEU A 30 -4.066 -4.648 -2.662 1.00 42.23 C ATOM 425 CD1 LEU A 30 -4.544 -4.991 -1.244 1.00 25.24 C ATOM 426 CD2 LEU A 30 -2.571 -4.954 -2.806 1.00 74.20 C ATOM 0 H LEU A 30 -6.142 -5.888 -6.197 1.00 55.13 H new ATOM 0 HA LEU A 30 -5.654 -3.555 -4.442 1.00 14.13 H new ATOM 0 HB2 LEU A 30 -5.778 -5.837 -3.247 1.00 3.43 H new ATOM 0 HB3 LEU A 30 -4.308 -6.234 -4.115 1.00 3.43 H new ATOM 0 HG LEU A 30 -4.213 -3.581 -2.830 1.00 42.23 H new ATOM 0 HD11 LEU A 30 -3.944 -4.446 -0.516 1.00 25.24 H new ATOM 0 HD12 LEU A 30 -5.591 -4.709 -1.135 1.00 25.24 H new ATOM 0 HD13 LEU A 30 -4.437 -6.062 -1.073 1.00 25.24 H new ATOM 0 HD21 LEU A 30 -2.013 -4.407 -2.046 1.00 74.20 H new ATOM 0 HD22 LEU A 30 -2.405 -6.024 -2.678 1.00 74.20 H new ATOM 0 HD23 LEU A 30 -2.231 -4.649 -3.796 1.00 74.20 H new ATOM 437 N TYR A 31 -4.020 -3.015 -6.300 1.00 44.34 N ATOM 438 CA TYR A 31 -2.924 -2.596 -7.173 1.00 4.14 C ATOM 439 C TYR A 31 -2.385 -1.264 -6.683 1.00 43.32 C ATOM 440 O TYR A 31 -2.909 -0.687 -5.727 1.00 74.04 O ATOM 441 CB TYR A 31 -3.373 -2.553 -8.646 1.00 60.43 C ATOM 442 CG TYR A 31 -4.011 -1.264 -9.156 1.00 2.21 C ATOM 443 CD1 TYR A 31 -4.854 -0.477 -8.345 1.00 11.55 C ATOM 444 CD2 TYR A 31 -3.716 -0.826 -10.460 1.00 53.13 C ATOM 445 CE1 TYR A 31 -5.399 0.728 -8.816 1.00 51.10 C ATOM 446 CE2 TYR A 31 -4.277 0.364 -10.953 1.00 52.20 C ATOM 447 CZ TYR A 31 -5.127 1.141 -10.137 1.00 12.34 C ATOM 448 OH TYR A 31 -5.657 2.297 -10.615 1.00 73.13 O ATOM 0 H TYR A 31 -4.648 -2.251 -6.050 1.00 44.34 H new ATOM 0 HA TYR A 31 -2.115 -3.326 -7.130 1.00 4.14 H new ATOM 0 HB2 TYR A 31 -2.503 -2.766 -9.268 1.00 60.43 H new ATOM 0 HB3 TYR A 31 -4.084 -3.364 -8.804 1.00 60.43 H new ATOM 0 HD1 TYR A 31 -5.085 -0.807 -7.343 1.00 11.55 H new ATOM 0 HD2 TYR A 31 -3.055 -1.408 -11.085 1.00 53.13 H new ATOM 0 HE1 TYR A 31 -6.021 1.333 -8.173 1.00 51.10 H new ATOM 0 HE2 TYR A 31 -4.057 0.685 -11.960 1.00 52.20 H new ATOM 0 HH TYR A 31 -5.952 2.856 -9.866 1.00 73.13 H new ATOM 457 N VAL A 32 -1.337 -0.768 -7.323 1.00 44.33 N ATOM 458 CA VAL A 32 -0.712 0.477 -6.928 1.00 12.53 C ATOM 459 C VAL A 32 -0.867 1.440 -8.099 1.00 44.20 C ATOM 460 O VAL A 32 -0.947 1.038 -9.264 1.00 63.14 O ATOM 461 CB VAL A 32 0.738 0.210 -6.479 1.00 0.42 C ATOM 462 CG1 VAL A 32 1.316 1.415 -5.753 1.00 11.23 C ATOM 463 CG2 VAL A 32 0.824 -0.980 -5.507 1.00 41.41 C ATOM 0 H VAL A 32 -0.900 -1.218 -8.127 1.00 44.33 H new ATOM 0 HA VAL A 32 -1.183 0.941 -6.061 1.00 12.53 H new ATOM 0 HB VAL A 32 1.300 -0.004 -7.388 1.00 0.42 H new ATOM 0 HG11 VAL A 32 2.340 1.199 -5.447 1.00 11.23 H new ATOM 0 HG12 VAL A 32 1.310 2.278 -6.419 1.00 11.23 H new ATOM 0 HG13 VAL A 32 0.713 1.633 -4.872 1.00 11.23 H new ATOM 0 HG21 VAL A 32 1.862 -1.136 -5.214 1.00 41.41 H new ATOM 0 HG22 VAL A 32 0.224 -0.770 -4.621 1.00 41.41 H new ATOM 0 HG23 VAL A 32 0.446 -1.878 -5.997 1.00 41.41 H new ATOM 473 N GLN A 33 -0.964 2.725 -7.776 1.00 74.11 N ATOM 474 CA GLN A 33 -1.129 3.796 -8.747 1.00 51.43 C ATOM 475 C GLN A 33 0.144 4.646 -8.864 1.00 71.01 C ATOM 476 O GLN A 33 0.195 5.523 -9.727 1.00 40.53 O ATOM 477 CB GLN A 33 -2.358 4.633 -8.350 1.00 61.33 C ATOM 478 CG GLN A 33 -3.649 3.791 -8.381 1.00 32.24 C ATOM 479 CD GLN A 33 -4.957 4.559 -8.146 1.00 4.22 C ATOM 480 OE1 GLN A 33 -6.042 3.987 -8.137 1.00 44.22 O ATOM 481 NE2 GLN A 33 -4.935 5.866 -7.948 1.00 35.34 N ATOM 0 H GLN A 33 -0.929 3.056 -6.812 1.00 74.11 H new ATOM 0 HA GLN A 33 -1.297 3.374 -9.738 1.00 51.43 H new ATOM 0 HB2 GLN A 33 -2.213 5.042 -7.350 1.00 61.33 H new ATOM 0 HB3 GLN A 33 -2.458 5.479 -9.029 1.00 61.33 H new ATOM 0 HG2 GLN A 33 -3.712 3.293 -9.349 1.00 32.24 H new ATOM 0 HG3 GLN A 33 -3.568 3.010 -7.625 1.00 32.24 H new ATOM 0 HE21 GLN A 33 -4.047 6.367 -7.950 1.00 35.34 H new ATOM 0 HE22 GLN A 33 -5.806 6.373 -7.793 1.00 35.34 H new ATOM 488 N VAL A 34 1.141 4.401 -8.004 1.00 54.23 N ATOM 489 CA VAL A 34 2.296 5.250 -7.719 1.00 62.40 C ATOM 490 C VAL A 34 3.187 4.498 -6.706 1.00 61.34 C ATOM 491 O VAL A 34 2.737 4.102 -5.628 1.00 64.21 O ATOM 492 CB VAL A 34 1.834 6.669 -7.277 1.00 31.45 C ATOM 493 CG1 VAL A 34 0.676 6.633 -6.271 1.00 42.14 C ATOM 494 CG2 VAL A 34 2.960 7.525 -6.681 1.00 23.22 C ATOM 0 H VAL A 34 1.159 3.543 -7.452 1.00 54.23 H new ATOM 0 HA VAL A 34 2.903 5.436 -8.605 1.00 62.40 H new ATOM 0 HB VAL A 34 1.497 7.130 -8.205 1.00 31.45 H new ATOM 0 HG11 VAL A 34 0.398 7.651 -6.000 1.00 42.14 H new ATOM 0 HG12 VAL A 34 -0.180 6.130 -6.720 1.00 42.14 H new ATOM 0 HG13 VAL A 34 0.987 6.092 -5.377 1.00 42.14 H new ATOM 0 HG21 VAL A 34 2.564 8.500 -6.396 1.00 23.22 H new ATOM 0 HG22 VAL A 34 3.368 7.028 -5.801 1.00 23.22 H new ATOM 0 HG23 VAL A 34 3.748 7.656 -7.422 1.00 23.22 H new ATOM 504 N TYR A 35 4.439 4.234 -7.082 1.00 55.13 N ATOM 505 CA TYR A 35 5.426 3.467 -6.331 1.00 44.30 C ATOM 506 C TYR A 35 6.656 4.341 -6.165 1.00 33.13 C ATOM 507 O TYR A 35 7.259 4.772 -7.156 1.00 35.43 O ATOM 508 CB TYR A 35 5.804 2.183 -7.096 1.00 1.43 C ATOM 509 CG TYR A 35 7.149 1.588 -6.683 1.00 15.33 C ATOM 510 CD1 TYR A 35 7.374 1.243 -5.339 1.00 72.02 C ATOM 511 CD2 TYR A 35 8.191 1.425 -7.618 1.00 14.21 C ATOM 512 CE1 TYR A 35 8.631 0.769 -4.918 1.00 54.23 C ATOM 513 CE2 TYR A 35 9.447 0.938 -7.210 1.00 62.13 C ATOM 514 CZ TYR A 35 9.679 0.624 -5.852 1.00 34.32 C ATOM 515 OH TYR A 35 10.903 0.175 -5.453 1.00 31.01 O ATOM 0 H TYR A 35 4.810 4.571 -7.971 1.00 55.13 H new ATOM 0 HA TYR A 35 5.019 3.178 -5.362 1.00 44.30 H new ATOM 0 HB2 TYR A 35 5.025 1.437 -6.940 1.00 1.43 H new ATOM 0 HB3 TYR A 35 5.827 2.402 -8.164 1.00 1.43 H new ATOM 0 HD1 TYR A 35 6.573 1.343 -4.621 1.00 72.02 H new ATOM 0 HD2 TYR A 35 8.024 1.676 -8.655 1.00 14.21 H new ATOM 0 HE1 TYR A 35 8.793 0.516 -3.881 1.00 54.23 H new ATOM 0 HE2 TYR A 35 10.235 0.804 -7.936 1.00 62.13 H new ATOM 0 HH TYR A 35 10.920 0.096 -4.476 1.00 31.01 H new ATOM 524 N GLU A 36 7.056 4.560 -4.917 1.00 61.00 N ATOM 525 CA GLU A 36 8.272 5.290 -4.639 1.00 71.03 C ATOM 526 C GLU A 36 9.450 4.316 -4.682 1.00 70.11 C ATOM 527 O GLU A 36 9.595 3.428 -3.846 1.00 54.55 O ATOM 528 CB GLU A 36 8.141 6.045 -3.316 1.00 53.14 C ATOM 529 CG GLU A 36 7.718 7.504 -3.524 1.00 51.22 C ATOM 530 CD GLU A 36 6.325 7.682 -4.147 1.00 65.01 C ATOM 531 OE1 GLU A 36 6.162 7.446 -5.362 1.00 23.05 O ATOM 532 OE2 GLU A 36 5.424 8.177 -3.430 1.00 70.10 O ATOM 0 H GLU A 36 6.553 4.241 -4.089 1.00 61.00 H new ATOM 0 HA GLU A 36 8.456 6.052 -5.397 1.00 71.03 H new ATOM 0 HB2 GLU A 36 7.409 5.543 -2.683 1.00 53.14 H new ATOM 0 HB3 GLU A 36 9.093 6.016 -2.787 1.00 53.14 H new ATOM 0 HG2 GLU A 36 7.740 8.016 -2.562 1.00 51.22 H new ATOM 0 HG3 GLU A 36 8.453 7.994 -4.163 1.00 51.22 H new ATOM 537 N SER A 37 10.311 4.480 -5.681 1.00 62.42 N ATOM 538 CA SER A 37 11.567 3.748 -5.796 1.00 73.43 C ATOM 539 C SER A 37 12.650 4.311 -4.865 1.00 63.34 C ATOM 540 O SER A 37 13.718 3.712 -4.730 1.00 62.14 O ATOM 541 CB SER A 37 11.998 3.789 -7.265 1.00 20.00 C ATOM 542 OG SER A 37 11.798 5.085 -7.815 1.00 31.13 O ATOM 0 H SER A 37 10.153 5.136 -6.446 1.00 62.42 H new ATOM 0 HA SER A 37 11.422 2.715 -5.480 1.00 73.43 H new ATOM 0 HB2 SER A 37 13.049 3.512 -7.348 1.00 20.00 H new ATOM 0 HB3 SER A 37 11.429 3.055 -7.836 1.00 20.00 H new ATOM 0 HG SER A 37 12.081 5.090 -8.753 1.00 31.13 H new ATOM 547 N SER A 38 12.405 5.466 -4.242 1.00 33.10 N ATOM 548 CA SER A 38 13.371 6.176 -3.411 1.00 51.32 C ATOM 549 C SER A 38 12.936 6.264 -1.945 1.00 1.21 C ATOM 550 O SER A 38 13.715 6.702 -1.105 1.00 10.44 O ATOM 551 CB SER A 38 13.553 7.601 -3.937 1.00 25.00 C ATOM 552 OG SER A 38 13.427 7.752 -5.340 1.00 50.55 O ATOM 0 H SER A 38 11.505 5.943 -4.305 1.00 33.10 H new ATOM 0 HA SER A 38 14.302 5.611 -3.460 1.00 51.32 H new ATOM 0 HB2 SER A 38 12.820 8.245 -3.452 1.00 25.00 H new ATOM 0 HB3 SER A 38 14.538 7.958 -3.637 1.00 25.00 H new ATOM 0 HG SER A 38 13.557 8.693 -5.581 1.00 50.55 H new ATOM 557 N LEU A 39 11.690 5.903 -1.635 1.00 41.54 N ATOM 558 CA LEU A 39 11.050 6.016 -0.339 1.00 4.54 C ATOM 559 C LEU A 39 10.050 4.872 -0.251 1.00 45.21 C ATOM 560 O LEU A 39 9.611 4.344 -1.265 1.00 34.40 O ATOM 561 CB LEU A 39 10.292 7.353 -0.256 1.00 61.41 C ATOM 562 CG LEU A 39 11.142 8.581 0.118 1.00 52.24 C ATOM 563 CD1 LEU A 39 10.246 9.824 0.118 1.00 33.41 C ATOM 564 CD2 LEU A 39 11.810 8.444 1.491 1.00 64.43 C ATOM 0 H LEU A 39 11.067 5.498 -2.334 1.00 41.54 H new ATOM 0 HA LEU A 39 11.781 5.976 0.469 1.00 4.54 H new ATOM 0 HB2 LEU A 39 9.819 7.542 -1.220 1.00 61.41 H new ATOM 0 HB3 LEU A 39 9.492 7.251 0.477 1.00 61.41 H new ATOM 0 HG LEU A 39 11.937 8.667 -0.622 1.00 52.24 H new ATOM 0 HD11 LEU A 39 10.839 10.700 0.382 1.00 33.41 H new ATOM 0 HD12 LEU A 39 9.816 9.962 -0.874 1.00 33.41 H new ATOM 0 HD13 LEU A 39 9.445 9.695 0.846 1.00 33.41 H new ATOM 0 HD21 LEU A 39 12.396 9.339 1.701 1.00 64.43 H new ATOM 0 HD22 LEU A 39 11.045 8.323 2.258 1.00 64.43 H new ATOM 0 HD23 LEU A 39 12.465 7.573 1.492 1.00 64.43 H new ATOM 575 N GLU A 40 9.623 4.503 0.940 1.00 71.15 N ATOM 576 CA GLU A 40 8.836 3.302 1.158 1.00 51.13 C ATOM 577 C GLU A 40 7.334 3.581 0.958 1.00 52.51 C ATOM 578 O GLU A 40 6.503 3.079 1.713 1.00 74.11 O ATOM 579 CB GLU A 40 9.182 2.739 2.547 1.00 72.44 C ATOM 580 CG GLU A 40 10.662 2.331 2.687 1.00 1.44 C ATOM 581 CD GLU A 40 11.644 3.427 3.132 1.00 11.44 C ATOM 582 OE1 GLU A 40 11.348 4.648 3.087 1.00 74.31 O ATOM 583 OE2 GLU A 40 12.762 3.043 3.535 1.00 65.14 O ATOM 0 H GLU A 40 9.813 5.031 1.792 1.00 71.15 H new ATOM 0 HA GLU A 40 9.083 2.540 0.419 1.00 51.13 H new ATOM 0 HB2 GLU A 40 8.945 3.487 3.304 1.00 72.44 H new ATOM 0 HB3 GLU A 40 8.553 1.872 2.747 1.00 72.44 H new ATOM 0 HG2 GLU A 40 10.722 1.510 3.402 1.00 1.44 H new ATOM 0 HG3 GLU A 40 11.000 1.942 1.726 1.00 1.44 H new ATOM 588 N SER A 41 6.957 4.420 -0.011 1.00 50.34 N ATOM 589 CA SER A 41 5.610 4.962 -0.109 1.00 22.25 C ATOM 590 C SER A 41 4.809 4.108 -1.082 1.00 41.22 C ATOM 591 O SER A 41 5.233 3.888 -2.224 1.00 65.12 O ATOM 592 CB SER A 41 5.674 6.421 -0.560 1.00 53.53 C ATOM 593 OG SER A 41 4.670 7.206 0.056 1.00 74.22 O ATOM 0 H SER A 41 7.584 4.740 -0.749 1.00 50.34 H new ATOM 0 HA SER A 41 5.116 4.938 0.862 1.00 22.25 H new ATOM 0 HB2 SER A 41 6.655 6.833 -0.321 1.00 53.53 H new ATOM 0 HB3 SER A 41 5.562 6.472 -1.643 1.00 53.53 H new ATOM 0 HG SER A 41 4.743 8.133 -0.255 1.00 74.22 H new ATOM 598 N LEU A 42 3.651 3.624 -0.628 1.00 45.50 N ATOM 599 CA LEU A 42 2.690 2.943 -1.490 1.00 2.43 C ATOM 600 C LEU A 42 1.407 3.754 -1.488 1.00 52.51 C ATOM 601 O LEU A 42 0.813 3.891 -0.415 1.00 43.31 O ATOM 602 CB LEU A 42 2.432 1.506 -1.013 1.00 3.32 C ATOM 603 CG LEU A 42 1.668 0.698 -2.086 1.00 3.41 C ATOM 604 CD1 LEU A 42 1.962 -0.790 -1.998 1.00 14.43 C ATOM 605 CD2 LEU A 42 0.138 0.882 -2.045 1.00 23.34 C ATOM 0 H LEU A 42 3.356 3.694 0.346 1.00 45.50 H new ATOM 0 HA LEU A 42 3.088 2.870 -2.502 1.00 2.43 H new ATOM 0 HB2 LEU A 42 3.380 1.017 -0.790 1.00 3.32 H new ATOM 0 HB3 LEU A 42 1.857 1.524 -0.087 1.00 3.32 H new ATOM 0 HG LEU A 42 2.036 1.106 -3.028 1.00 3.41 H new ATOM 0 HD11 LEU A 42 1.403 -1.318 -2.771 1.00 14.43 H new ATOM 0 HD12 LEU A 42 3.029 -0.959 -2.142 1.00 14.43 H new ATOM 0 HD13 LEU A 42 1.665 -1.162 -1.018 1.00 14.43 H new ATOM 0 HD21 LEU A 42 -0.322 0.281 -2.830 1.00 23.34 H new ATOM 0 HD22 LEU A 42 -0.241 0.562 -1.074 1.00 23.34 H new ATOM 0 HD23 LEU A 42 -0.106 1.933 -2.202 1.00 23.34 H new ATOM 616 N VAL A 43 0.950 4.226 -2.654 1.00 30.34 N ATOM 617 CA VAL A 43 -0.356 4.867 -2.791 1.00 13.22 C ATOM 618 C VAL A 43 -1.144 4.199 -3.934 1.00 42.23 C ATOM 619 O VAL A 43 -0.573 3.791 -4.951 1.00 63.43 O ATOM 620 CB VAL A 43 -0.163 6.404 -2.885 1.00 54.20 C ATOM 621 CG1 VAL A 43 -1.431 7.160 -3.304 1.00 61.43 C ATOM 622 CG2 VAL A 43 0.328 7.011 -1.567 1.00 3.52 C ATOM 0 H VAL A 43 1.477 4.173 -3.526 1.00 30.34 H new ATOM 0 HA VAL A 43 -0.984 4.721 -1.912 1.00 13.22 H new ATOM 0 HB VAL A 43 0.592 6.526 -3.662 1.00 54.20 H new ATOM 0 HG11 VAL A 43 -1.220 8.228 -3.348 1.00 61.43 H new ATOM 0 HG12 VAL A 43 -1.754 6.813 -4.286 1.00 61.43 H new ATOM 0 HG13 VAL A 43 -2.221 6.976 -2.576 1.00 61.43 H new ATOM 0 HG21 VAL A 43 0.447 8.088 -1.685 1.00 3.52 H new ATOM 0 HG22 VAL A 43 -0.400 6.810 -0.781 1.00 3.52 H new ATOM 0 HG23 VAL A 43 1.286 6.567 -1.297 1.00 3.52 H new ATOM 632 N GLY A 44 -2.463 4.027 -3.767 1.00 65.23 N ATOM 633 CA GLY A 44 -3.305 3.404 -4.794 1.00 23.33 C ATOM 634 C GLY A 44 -4.630 2.794 -4.332 1.00 45.44 C ATOM 635 O GLY A 44 -5.261 2.108 -5.138 1.00 51.14 O ATOM 0 H GLY A 44 -2.969 4.312 -2.928 1.00 65.23 H new ATOM 0 HA2 GLY A 44 -3.525 4.155 -5.553 1.00 23.33 H new ATOM 0 HA3 GLY A 44 -2.723 2.621 -5.280 1.00 23.33 H new ATOM 639 N GLY A 45 -5.074 3.025 -3.089 1.00 32.23 N ATOM 640 CA GLY A 45 -6.327 2.492 -2.581 1.00 32.41 C ATOM 641 C GLY A 45 -6.512 0.976 -2.663 1.00 25.24 C ATOM 642 O GLY A 45 -5.591 0.211 -2.982 1.00 65.13 O ATOM 0 H GLY A 45 -4.564 3.591 -2.411 1.00 32.23 H new ATOM 0 HA2 GLY A 45 -6.426 2.791 -1.537 1.00 32.41 H new ATOM 0 HA3 GLY A 45 -7.144 2.964 -3.127 1.00 32.41 H new ATOM 646 N VAL A 46 -7.729 0.542 -2.342 1.00 74.22 N ATOM 647 CA VAL A 46 -8.229 -0.824 -2.460 1.00 65.00 C ATOM 648 C VAL A 46 -9.702 -0.755 -2.828 1.00 4.33 C ATOM 649 O VAL A 46 -10.435 0.049 -2.253 1.00 72.03 O ATOM 650 CB VAL A 46 -7.982 -1.637 -1.156 1.00 4.53 C ATOM 651 CG1 VAL A 46 -8.343 -0.867 0.120 1.00 52.34 C ATOM 652 CG2 VAL A 46 -8.742 -2.959 -1.111 1.00 5.14 C ATOM 0 H VAL A 46 -8.436 1.176 -1.969 1.00 74.22 H new ATOM 0 HA VAL A 46 -7.688 -1.355 -3.243 1.00 65.00 H new ATOM 0 HB VAL A 46 -6.909 -1.827 -1.185 1.00 4.53 H new ATOM 0 HG11 VAL A 46 -8.146 -1.493 0.991 1.00 52.34 H new ATOM 0 HG12 VAL A 46 -7.740 0.039 0.181 1.00 52.34 H new ATOM 0 HG13 VAL A 46 -9.399 -0.599 0.097 1.00 52.34 H new ATOM 0 HG21 VAL A 46 -8.523 -3.473 -0.175 1.00 5.14 H new ATOM 0 HG22 VAL A 46 -9.813 -2.766 -1.177 1.00 5.14 H new ATOM 0 HG23 VAL A 46 -8.434 -3.585 -1.949 1.00 5.14 H new ATOM 662 N ILE A 47 -10.127 -1.593 -3.773 1.00 62.13 N ATOM 663 CA ILE A 47 -11.522 -1.700 -4.185 1.00 12.42 C ATOM 664 C ILE A 47 -12.036 -3.035 -3.648 1.00 12.45 C ATOM 665 O ILE A 47 -11.474 -4.081 -3.974 1.00 42.31 O ATOM 666 CB ILE A 47 -11.631 -1.599 -5.720 1.00 73.14 C ATOM 667 CG1 ILE A 47 -11.000 -0.301 -6.286 1.00 15.44 C ATOM 668 CG2 ILE A 47 -13.103 -1.675 -6.172 1.00 31.43 C ATOM 669 CD1 ILE A 47 -10.338 -0.574 -7.633 1.00 13.15 C ATOM 0 H ILE A 47 -9.504 -2.223 -4.278 1.00 62.13 H new ATOM 0 HA ILE A 47 -12.129 -0.888 -3.786 1.00 12.42 H new ATOM 0 HB ILE A 47 -11.071 -2.447 -6.115 1.00 73.14 H new ATOM 0 HG12 ILE A 47 -11.768 0.464 -6.400 1.00 15.44 H new ATOM 0 HG13 ILE A 47 -10.263 0.089 -5.584 1.00 15.44 H new ATOM 0 HG21 ILE A 47 -13.154 -1.602 -7.258 1.00 31.43 H new ATOM 0 HG22 ILE A 47 -13.533 -2.624 -5.852 1.00 31.43 H new ATOM 0 HG23 ILE A 47 -13.663 -0.853 -5.726 1.00 31.43 H new ATOM 0 HD11 ILE A 47 -9.900 0.347 -8.017 1.00 13.15 H new ATOM 0 HD12 ILE A 47 -9.556 -1.323 -7.509 1.00 13.15 H new ATOM 0 HD13 ILE A 47 -11.084 -0.942 -8.337 1.00 13.15 H new ATOM 680 N PHE A 48 -13.064 -3.004 -2.801 1.00 51.44 N ATOM 681 CA PHE A 48 -13.778 -4.193 -2.325 1.00 24.33 C ATOM 682 C PHE A 48 -14.799 -4.668 -3.352 1.00 3.32 C ATOM 683 O PHE A 48 -15.305 -3.867 -4.137 1.00 75.01 O ATOM 684 CB PHE A 48 -14.522 -3.885 -1.015 1.00 54.14 C ATOM 685 CG PHE A 48 -13.751 -4.193 0.250 1.00 14.15 C ATOM 686 CD1 PHE A 48 -12.366 -3.960 0.325 1.00 64.14 C ATOM 687 CD2 PHE A 48 -14.420 -4.764 1.350 1.00 74.30 C ATOM 688 CE1 PHE A 48 -11.652 -4.301 1.481 1.00 31.21 C ATOM 689 CE2 PHE A 48 -13.709 -5.081 2.517 1.00 12.23 C ATOM 690 CZ PHE A 48 -12.328 -4.845 2.585 1.00 74.32 C ATOM 0 H PHE A 48 -13.433 -2.134 -2.417 1.00 51.44 H new ATOM 0 HA PHE A 48 -13.034 -4.973 -2.162 1.00 24.33 H new ATOM 0 HB2 PHE A 48 -14.793 -2.829 -1.009 1.00 54.14 H new ATOM 0 HB3 PHE A 48 -15.452 -4.453 -1.002 1.00 54.14 H new ATOM 0 HD1 PHE A 48 -11.850 -3.516 -0.513 1.00 64.14 H new ATOM 0 HD2 PHE A 48 -15.481 -4.958 1.295 1.00 74.30 H new ATOM 0 HE1 PHE A 48 -10.584 -4.146 1.523 1.00 31.21 H new ATOM 0 HE2 PHE A 48 -14.226 -5.507 3.364 1.00 12.23 H new ATOM 0 HZ PHE A 48 -11.784 -5.082 3.487 1.00 74.32 H new ATOM 699 N GLU A 49 -15.189 -5.941 -3.252 1.00 23.32 N ATOM 700 CA GLU A 49 -16.320 -6.514 -3.985 1.00 40.42 C ATOM 701 C GLU A 49 -17.625 -5.783 -3.655 1.00 1.11 C ATOM 702 O GLU A 49 -18.488 -5.608 -4.512 1.00 74.44 O ATOM 703 CB GLU A 49 -16.447 -7.994 -3.656 1.00 21.04 C ATOM 704 CG GLU A 49 -15.450 -8.872 -4.419 1.00 62.20 C ATOM 705 CD GLU A 49 -15.535 -10.345 -4.007 1.00 4.34 C ATOM 706 OE1 GLU A 49 -16.640 -10.868 -3.737 1.00 75.40 O ATOM 707 OE2 GLU A 49 -14.474 -11.010 -3.981 1.00 63.30 O ATOM 0 H GLU A 49 -14.719 -6.615 -2.648 1.00 23.32 H new ATOM 0 HA GLU A 49 -16.133 -6.395 -5.052 1.00 40.42 H new ATOM 0 HB2 GLU A 49 -16.299 -8.135 -2.585 1.00 21.04 H new ATOM 0 HB3 GLU A 49 -17.460 -8.324 -3.884 1.00 21.04 H new ATOM 0 HG2 GLU A 49 -15.638 -8.785 -5.489 1.00 62.20 H new ATOM 0 HG3 GLU A 49 -14.439 -8.506 -4.243 1.00 62.20 H new ATOM 712 N ASP A 50 -17.750 -5.314 -2.415 1.00 1.35 N ATOM 713 CA ASP A 50 -18.930 -4.636 -1.879 1.00 25.45 C ATOM 714 C ASP A 50 -19.083 -3.213 -2.422 1.00 53.22 C ATOM 715 O ASP A 50 -19.996 -2.493 -2.008 1.00 21.02 O ATOM 716 CB ASP A 50 -18.825 -4.577 -0.352 1.00 42.14 C ATOM 717 CG ASP A 50 -19.129 -5.895 0.338 1.00 70.22 C ATOM 718 OD1 ASP A 50 -20.186 -6.501 0.060 1.00 13.21 O ATOM 719 OD2 ASP A 50 -18.366 -6.270 1.253 1.00 31.11 O ATOM 0 H ASP A 50 -17.001 -5.399 -1.728 1.00 1.35 H new ATOM 0 HA ASP A 50 -19.806 -5.206 -2.190 1.00 25.45 H new ATOM 0 HB2 ASP A 50 -17.819 -4.259 -0.079 1.00 42.14 H new ATOM 0 HB3 ASP A 50 -19.512 -3.817 0.020 1.00 42.14 H new ATOM 723 N GLY A 51 -18.166 -2.774 -3.287 1.00 70.43 N ATOM 724 CA GLY A 51 -18.091 -1.412 -3.770 1.00 41.40 C ATOM 725 C GLY A 51 -17.764 -0.492 -2.609 1.00 34.01 C ATOM 726 O GLY A 51 -18.593 0.325 -2.196 1.00 64.44 O ATOM 0 H GLY A 51 -17.442 -3.378 -3.675 1.00 70.43 H new ATOM 0 HA2 GLY A 51 -17.327 -1.328 -4.543 1.00 41.40 H new ATOM 0 HA3 GLY A 51 -19.038 -1.122 -4.225 1.00 41.40 H new ATOM 730 N ARG A 52 -16.565 -0.664 -2.052 1.00 30.35 N ATOM 731 CA ARG A 52 -16.017 0.155 -0.988 1.00 54.54 C ATOM 732 C ARG A 52 -14.609 0.487 -1.461 1.00 62.43 C ATOM 733 O ARG A 52 -13.739 -0.383 -1.407 1.00 24.32 O ATOM 734 CB ARG A 52 -16.057 -0.574 0.375 1.00 21.15 C ATOM 735 CG ARG A 52 -17.393 -1.265 0.689 1.00 10.45 C ATOM 736 CD ARG A 52 -17.384 -2.079 1.992 1.00 73.12 C ATOM 737 NE ARG A 52 -18.725 -2.607 2.297 1.00 53.42 N ATOM 738 CZ ARG A 52 -19.770 -1.883 2.718 1.00 45.12 C ATOM 739 NH1 ARG A 52 -19.573 -0.680 3.254 1.00 74.13 N ATOM 740 NH2 ARG A 52 -20.998 -2.373 2.597 1.00 53.14 N ATOM 0 H ARG A 52 -15.931 -1.407 -2.345 1.00 30.35 H new ATOM 0 HA ARG A 52 -16.595 1.061 -0.807 1.00 54.54 H new ATOM 0 HB2 ARG A 52 -15.263 -1.320 0.397 1.00 21.15 H new ATOM 0 HB3 ARG A 52 -15.840 0.146 1.164 1.00 21.15 H new ATOM 0 HG2 ARG A 52 -18.176 -0.509 0.750 1.00 10.45 H new ATOM 0 HG3 ARG A 52 -17.652 -1.926 -0.138 1.00 10.45 H new ATOM 0 HD2 ARG A 52 -16.676 -2.904 1.904 1.00 73.12 H new ATOM 0 HD3 ARG A 52 -17.041 -1.451 2.814 1.00 73.12 H new ATOM 0 HE ARG A 52 -18.870 -3.610 2.177 1.00 53.42 H new ATOM 0 HH11 ARG A 52 -18.627 -0.310 3.344 1.00 74.13 H new ATOM 0 HH12 ARG A 52 -20.369 -0.128 3.575 1.00 74.13 H new ATOM 0 HH21 ARG A 52 -21.141 -3.295 2.186 1.00 53.14 H new ATOM 0 HH22 ARG A 52 -21.799 -1.827 2.916 1.00 53.14 H new ATOM 751 N HIS A 53 -14.408 1.658 -2.063 1.00 41.40 N ATOM 752 CA HIS A 53 -13.076 2.114 -2.451 1.00 34.13 C ATOM 753 C HIS A 53 -12.469 2.814 -1.238 1.00 34.24 C ATOM 754 O HIS A 53 -13.016 3.810 -0.753 1.00 23.02 O ATOM 755 CB HIS A 53 -13.129 3.053 -3.666 1.00 33.03 C ATOM 756 CG HIS A 53 -11.879 3.115 -4.521 1.00 52.50 C ATOM 757 ND1 HIS A 53 -11.854 3.667 -5.782 1.00 2.45 N ATOM 758 CD2 HIS A 53 -10.610 2.650 -4.257 1.00 51.42 C ATOM 759 CE1 HIS A 53 -10.603 3.572 -6.255 1.00 20.43 C ATOM 760 NE2 HIS A 53 -9.804 2.976 -5.354 1.00 33.12 N ATOM 0 H HIS A 53 -15.157 2.311 -2.293 1.00 41.40 H new ATOM 0 HA HIS A 53 -12.461 1.266 -2.753 1.00 34.13 H new ATOM 0 HB2 HIS A 53 -13.962 2.747 -4.299 1.00 33.03 H new ATOM 0 HB3 HIS A 53 -13.351 4.059 -3.311 1.00 33.03 H new ATOM 0 HD2 HIS A 53 -10.294 2.129 -3.366 1.00 51.42 H new ATOM 0 HE1 HIS A 53 -10.283 3.925 -7.224 1.00 20.43 H new ATOM 0 HE2 HIS A 53 -8.805 2.796 -5.451 1.00 33.12 H new ATOM 767 N TYR A 54 -11.351 2.303 -0.737 1.00 51.22 N ATOM 768 CA TYR A 54 -10.571 2.946 0.310 1.00 33.01 C ATOM 769 C TYR A 54 -9.278 3.467 -0.285 1.00 1.14 C ATOM 770 O TYR A 54 -8.878 3.038 -1.365 1.00 42.11 O ATOM 771 CB TYR A 54 -10.308 1.969 1.460 1.00 23.43 C ATOM 772 CG TYR A 54 -11.525 1.172 1.903 1.00 32.14 C ATOM 773 CD1 TYR A 54 -12.763 1.822 2.038 1.00 45.30 C ATOM 774 CD2 TYR A 54 -11.433 -0.195 2.227 1.00 63.12 C ATOM 775 CE1 TYR A 54 -13.867 1.189 2.596 1.00 62.40 C ATOM 776 CE2 TYR A 54 -12.561 -0.876 2.717 1.00 74.10 C ATOM 777 CZ TYR A 54 -13.769 -0.176 2.931 1.00 14.13 C ATOM 778 OH TYR A 54 -14.852 -0.799 3.446 1.00 11.55 O ATOM 0 H TYR A 54 -10.956 1.417 -1.052 1.00 51.22 H new ATOM 0 HA TYR A 54 -11.129 3.786 0.722 1.00 33.01 H new ATOM 0 HB2 TYR A 54 -9.525 1.274 1.157 1.00 23.43 H new ATOM 0 HB3 TYR A 54 -9.925 2.528 2.314 1.00 23.43 H new ATOM 0 HD1 TYR A 54 -12.859 2.843 1.698 1.00 45.30 H new ATOM 0 HD2 TYR A 54 -10.498 -0.719 2.099 1.00 63.12 H new ATOM 0 HE1 TYR A 54 -14.783 1.733 2.770 1.00 62.40 H new ATOM 0 HE2 TYR A 54 -12.504 -1.933 2.930 1.00 74.10 H new ATOM 0 HH TYR A 54 -14.634 -1.737 3.627 1.00 11.55 H new ATOM 787 N THR A 55 -8.606 4.355 0.436 1.00 21.34 N ATOM 788 CA THR A 55 -7.338 4.954 0.020 1.00 4.22 C ATOM 789 C THR A 55 -6.194 4.314 0.811 1.00 5.32 C ATOM 790 O THR A 55 -6.460 3.533 1.724 1.00 25.42 O ATOM 791 CB THR A 55 -7.456 6.475 0.194 1.00 32.25 C ATOM 792 OG1 THR A 55 -8.217 6.827 1.340 1.00 4.13 O ATOM 793 CG2 THR A 55 -8.162 7.089 -1.011 1.00 70.04 C ATOM 0 H THR A 55 -8.931 4.687 1.344 1.00 21.34 H new ATOM 0 HA THR A 55 -7.112 4.767 -1.030 1.00 4.22 H new ATOM 0 HB THR A 55 -6.438 6.851 0.300 1.00 32.25 H new ATOM 0 HG1 THR A 55 -7.629 6.871 2.123 1.00 4.13 H new ATOM 0 HG21 THR A 55 -8.240 8.168 -0.876 1.00 70.04 H new ATOM 0 HG22 THR A 55 -7.591 6.876 -1.915 1.00 70.04 H new ATOM 0 HG23 THR A 55 -9.161 6.662 -1.104 1.00 70.04 H new ATOM 801 N PHE A 56 -4.934 4.588 0.446 1.00 24.04 N ATOM 802 CA PHE A 56 -3.743 3.915 0.968 1.00 73.24 C ATOM 803 C PHE A 56 -2.554 4.873 0.862 1.00 44.41 C ATOM 804 O PHE A 56 -2.296 5.344 -0.239 1.00 62.04 O ATOM 805 CB PHE A 56 -3.449 2.665 0.115 1.00 3.32 C ATOM 806 CG PHE A 56 -4.148 1.358 0.441 1.00 71.02 C ATOM 807 CD1 PHE A 56 -4.795 1.131 1.665 1.00 70.03 C ATOM 808 CD2 PHE A 56 -4.034 0.293 -0.465 1.00 72.44 C ATOM 809 CE1 PHE A 56 -5.303 -0.131 1.980 1.00 65.03 C ATOM 810 CE2 PHE A 56 -4.560 -0.978 -0.162 1.00 4.54 C ATOM 811 CZ PHE A 56 -5.179 -1.201 1.080 1.00 52.12 C ATOM 0 H PHE A 56 -4.712 5.307 -0.242 1.00 24.04 H new ATOM 0 HA PHE A 56 -3.906 3.624 2.006 1.00 73.24 H new ATOM 0 HB2 PHE A 56 -3.685 2.913 -0.920 1.00 3.32 H new ATOM 0 HB3 PHE A 56 -2.375 2.482 0.162 1.00 3.32 H new ATOM 0 HD1 PHE A 56 -4.901 1.941 2.371 1.00 70.03 H new ATOM 0 HD2 PHE A 56 -3.535 0.450 -1.410 1.00 72.44 H new ATOM 0 HE1 PHE A 56 -5.797 -0.286 2.928 1.00 65.03 H new ATOM 0 HE2 PHE A 56 -4.488 -1.779 -0.882 1.00 4.54 H new ATOM 0 HZ PHE A 56 -5.553 -2.181 1.338 1.00 52.12 H new ATOM 820 N VAL A 57 -1.869 5.173 1.973 1.00 10.43 N ATOM 821 CA VAL A 57 -0.680 6.018 2.080 1.00 13.14 C ATOM 822 C VAL A 57 0.082 5.521 3.309 1.00 2.35 C ATOM 823 O VAL A 57 -0.053 6.007 4.432 1.00 63.22 O ATOM 824 CB VAL A 57 -1.025 7.528 2.079 1.00 52.43 C ATOM 825 CG1 VAL A 57 -1.733 8.060 3.335 1.00 71.11 C ATOM 826 CG2 VAL A 57 0.233 8.377 1.849 1.00 43.34 C ATOM 0 H VAL A 57 -2.153 4.805 2.881 1.00 10.43 H new ATOM 0 HA VAL A 57 -0.036 5.932 1.205 1.00 13.14 H new ATOM 0 HB VAL A 57 -1.738 7.621 1.260 1.00 52.43 H new ATOM 0 HG11 VAL A 57 -1.924 9.127 3.221 1.00 71.11 H new ATOM 0 HG12 VAL A 57 -2.679 7.535 3.470 1.00 71.11 H new ATOM 0 HG13 VAL A 57 -1.100 7.896 4.207 1.00 71.11 H new ATOM 0 HG21 VAL A 57 -0.035 9.433 1.853 1.00 43.34 H new ATOM 0 HG22 VAL A 57 0.953 8.183 2.644 1.00 43.34 H new ATOM 0 HG23 VAL A 57 0.676 8.118 0.887 1.00 43.34 H new ATOM 836 N TYR A 58 0.784 4.417 3.109 1.00 45.21 N ATOM 837 CA TYR A 58 1.594 3.790 4.136 1.00 72.11 C ATOM 838 C TYR A 58 2.850 4.644 4.202 1.00 10.43 C ATOM 839 O TYR A 58 3.618 4.644 3.234 1.00 21.13 O ATOM 840 CB TYR A 58 1.973 2.364 3.693 1.00 70.23 C ATOM 841 CG TYR A 58 2.954 1.620 4.587 1.00 64.20 C ATOM 842 CD1 TYR A 58 2.614 1.332 5.918 1.00 50.51 C ATOM 843 CD2 TYR A 58 4.186 1.158 4.085 1.00 23.04 C ATOM 844 CE1 TYR A 58 3.432 0.538 6.729 1.00 21.23 C ATOM 845 CE2 TYR A 58 5.038 0.393 4.905 1.00 70.03 C ATOM 846 CZ TYR A 58 4.656 0.049 6.222 1.00 21.01 C ATOM 847 OH TYR A 58 5.419 -0.807 6.960 1.00 72.43 O ATOM 0 H TYR A 58 0.806 3.926 2.215 1.00 45.21 H new ATOM 0 HA TYR A 58 1.077 3.721 5.093 1.00 72.11 H new ATOM 0 HB2 TYR A 58 1.060 1.774 3.621 1.00 70.23 H new ATOM 0 HB3 TYR A 58 2.397 2.418 2.690 1.00 70.23 H new ATOM 0 HD1 TYR A 58 1.698 1.733 6.326 1.00 50.51 H new ATOM 0 HD2 TYR A 58 4.477 1.390 3.071 1.00 23.04 H new ATOM 0 HE1 TYR A 58 3.129 0.300 7.738 1.00 21.23 H new ATOM 0 HE2 TYR A 58 5.994 0.066 4.523 1.00 70.03 H new ATOM 0 HH TYR A 58 6.226 -1.043 6.457 1.00 72.43 H new ATOM 856 N GLU A 59 3.064 5.386 5.281 1.00 74.24 N ATOM 857 CA GLU A 59 4.241 6.225 5.427 1.00 2.32 C ATOM 858 C GLU A 59 5.042 5.724 6.618 1.00 11.54 C ATOM 859 O GLU A 59 4.457 5.253 7.593 1.00 64.33 O ATOM 860 CB GLU A 59 3.865 7.706 5.570 1.00 33.24 C ATOM 861 CG GLU A 59 3.190 8.061 6.905 1.00 72.34 C ATOM 862 CD GLU A 59 3.074 9.569 7.059 1.00 33.14 C ATOM 863 OE1 GLU A 59 2.061 10.150 6.607 1.00 52.20 O ATOM 864 OE2 GLU A 59 3.995 10.199 7.633 1.00 54.30 O ATOM 0 H GLU A 59 2.427 5.422 6.077 1.00 74.24 H new ATOM 0 HA GLU A 59 4.853 6.158 4.528 1.00 2.32 H new ATOM 0 HB2 GLU A 59 4.766 8.310 5.460 1.00 33.24 H new ATOM 0 HB3 GLU A 59 3.196 7.979 4.754 1.00 33.24 H new ATOM 0 HG2 GLU A 59 2.200 7.608 6.950 1.00 72.34 H new ATOM 0 HG3 GLU A 59 3.768 7.648 7.732 1.00 72.34 H new ATOM 869 N ASN A 60 6.362 5.891 6.546 1.00 53.42 N ATOM 870 CA ASN A 60 7.392 5.437 7.474 1.00 72.12 C ATOM 871 C ASN A 60 7.274 3.963 7.861 1.00 52.22 C ATOM 872 O ASN A 60 8.135 3.165 7.498 1.00 45.52 O ATOM 873 CB ASN A 60 7.529 6.375 8.687 1.00 12.55 C ATOM 874 CG ASN A 60 8.998 6.689 8.926 1.00 33.25 C ATOM 875 OD1 ASN A 60 9.592 7.463 8.184 1.00 70.30 O ATOM 876 ND2 ASN A 60 9.629 6.099 9.923 1.00 12.33 N ATOM 0 H ASN A 60 6.774 6.396 5.761 1.00 53.42 H new ATOM 0 HA ASN A 60 8.332 5.496 6.926 1.00 72.12 H new ATOM 0 HB2 ASN A 60 6.974 7.296 8.511 1.00 12.55 H new ATOM 0 HB3 ASN A 60 7.098 5.907 9.572 1.00 12.55 H new ATOM 0 HD21 ASN A 60 10.619 6.285 10.081 1.00 12.33 H new ATOM 0 HD22 ASN A 60 9.127 5.456 10.535 1.00 12.33 H new ATOM 882 N GLU A 61 6.250 3.598 8.622 1.00 22.13 N ATOM 883 CA GLU A 61 5.989 2.289 9.200 1.00 5.55 C ATOM 884 C GLU A 61 4.537 2.191 9.719 1.00 54.41 C ATOM 885 O GLU A 61 4.268 1.383 10.610 1.00 73.04 O ATOM 886 CB GLU A 61 7.075 1.967 10.240 1.00 21.23 C ATOM 887 CG GLU A 61 7.011 2.894 11.444 1.00 31.23 C ATOM 888 CD GLU A 61 8.391 3.130 12.060 1.00 4.15 C ATOM 889 OE1 GLU A 61 8.964 2.259 12.754 1.00 54.45 O ATOM 890 OE2 GLU A 61 8.950 4.228 11.832 1.00 30.15 O ATOM 0 H GLU A 61 5.521 4.267 8.870 1.00 22.13 H new ATOM 0 HA GLU A 61 6.056 1.512 8.438 1.00 5.55 H new ATOM 0 HB2 GLU A 61 6.963 0.935 10.572 1.00 21.23 H new ATOM 0 HB3 GLU A 61 8.057 2.047 9.774 1.00 21.23 H new ATOM 0 HG2 GLU A 61 6.580 3.849 11.144 1.00 31.23 H new ATOM 0 HG3 GLU A 61 6.347 2.467 12.195 1.00 31.23 H new ATOM 895 N ASP A 62 3.579 2.982 9.209 1.00 33.42 N ATOM 896 CA ASP A 62 2.165 2.942 9.608 1.00 73.24 C ATOM 897 C ASP A 62 1.261 3.238 8.409 1.00 62.42 C ATOM 898 O ASP A 62 1.674 3.910 7.462 1.00 13.51 O ATOM 899 CB ASP A 62 1.924 3.979 10.705 1.00 53.20 C ATOM 900 CG ASP A 62 0.473 4.046 11.184 1.00 11.14 C ATOM 901 OD1 ASP A 62 -0.214 2.999 11.314 1.00 5.44 O ATOM 902 OD2 ASP A 62 0.036 5.163 11.529 1.00 45.53 O ATOM 0 H ASP A 62 3.771 3.682 8.492 1.00 33.42 H new ATOM 0 HA ASP A 62 1.928 1.946 9.982 1.00 73.24 H new ATOM 0 HB2 ASP A 62 2.567 3.751 11.555 1.00 53.20 H new ATOM 0 HB3 ASP A 62 2.220 4.961 10.335 1.00 53.20 H new ATOM 906 N LEU A 63 0.025 2.729 8.424 1.00 45.32 N ATOM 907 CA LEU A 63 -1.007 3.020 7.434 1.00 72.31 C ATOM 908 C LEU A 63 -2.327 3.175 8.165 1.00 21.33 C ATOM 909 O LEU A 63 -2.718 2.285 8.922 1.00 11.32 O ATOM 910 CB LEU A 63 -1.155 1.896 6.390 1.00 65.34 C ATOM 911 CG LEU A 63 -2.368 2.114 5.459 1.00 21.23 C ATOM 912 CD1 LEU A 63 -2.264 3.394 4.624 1.00 1.14 C ATOM 913 CD2 LEU A 63 -2.529 0.991 4.444 1.00 13.44 C ATOM 0 H LEU A 63 -0.291 2.084 9.149 1.00 45.32 H new ATOM 0 HA LEU A 63 -0.722 3.928 6.903 1.00 72.31 H new ATOM 0 HB2 LEU A 63 -0.246 1.838 5.791 1.00 65.34 H new ATOM 0 HB3 LEU A 63 -1.261 0.940 6.902 1.00 65.34 H new ATOM 0 HG LEU A 63 -3.212 2.163 6.147 1.00 21.23 H new ATOM 0 HD11 LEU A 63 -3.147 3.489 3.992 1.00 1.14 H new ATOM 0 HD12 LEU A 63 -2.199 4.257 5.287 1.00 1.14 H new ATOM 0 HD13 LEU A 63 -1.373 3.349 3.998 1.00 1.14 H new ATOM 0 HD21 LEU A 63 -3.395 1.192 3.814 1.00 13.44 H new ATOM 0 HD22 LEU A 63 -1.635 0.931 3.823 1.00 13.44 H new ATOM 0 HD23 LEU A 63 -2.672 0.045 4.967 1.00 13.44 H new ATOM 924 N VAL A 64 -3.054 4.245 7.857 1.00 5.34 N ATOM 925 CA VAL A 64 -4.362 4.512 8.476 1.00 13.35 C ATOM 926 C VAL A 64 -5.333 5.116 7.455 1.00 70.30 C ATOM 927 O VAL A 64 -4.989 6.116 6.819 1.00 54.12 O ATOM 928 CB VAL A 64 -4.209 5.453 9.699 1.00 52.33 C ATOM 929 CG1 VAL A 64 -5.461 5.390 10.585 1.00 52.40 C ATOM 930 CG2 VAL A 64 -2.983 5.162 10.583 1.00 41.43 C ATOM 0 H VAL A 64 -2.763 4.949 7.179 1.00 5.34 H new ATOM 0 HA VAL A 64 -4.772 3.563 8.821 1.00 13.35 H new ATOM 0 HB VAL A 64 -4.069 6.445 9.269 1.00 52.33 H new ATOM 0 HG11 VAL A 64 -5.337 6.056 11.439 1.00 52.40 H new ATOM 0 HG12 VAL A 64 -6.332 5.699 10.007 1.00 52.40 H new ATOM 0 HG13 VAL A 64 -5.605 4.369 10.939 1.00 52.40 H new ATOM 0 HG21 VAL A 64 -2.957 5.868 11.413 1.00 41.43 H new ATOM 0 HG22 VAL A 64 -3.048 4.146 10.973 1.00 41.43 H new ATOM 0 HG23 VAL A 64 -2.074 5.265 9.990 1.00 41.43 H new ATOM 940 N TYR A 65 -6.552 4.573 7.320 1.00 32.31 N ATOM 941 CA TYR A 65 -7.591 5.105 6.433 1.00 52.24 C ATOM 942 C TYR A 65 -9.019 4.727 6.812 1.00 70.40 C ATOM 943 O TYR A 65 -9.256 4.006 7.780 1.00 74.41 O ATOM 944 CB TYR A 65 -7.306 4.728 4.971 1.00 61.13 C ATOM 945 CG TYR A 65 -6.668 5.865 4.225 1.00 74.44 C ATOM 946 CD1 TYR A 65 -7.248 7.150 4.160 1.00 5.54 C ATOM 947 CD2 TYR A 65 -5.439 5.615 3.623 1.00 72.03 C ATOM 948 CE1 TYR A 65 -6.579 8.181 3.475 1.00 33.14 C ATOM 949 CE2 TYR A 65 -4.798 6.617 2.908 1.00 45.50 C ATOM 950 CZ TYR A 65 -5.353 7.912 2.827 1.00 61.24 C ATOM 951 OH TYR A 65 -4.740 8.855 2.066 1.00 25.43 O ATOM 0 H TYR A 65 -6.845 3.741 7.832 1.00 32.31 H new ATOM 0 HA TYR A 65 -7.538 6.187 6.557 1.00 52.24 H new ATOM 0 HB2 TYR A 65 -6.651 3.857 4.939 1.00 61.13 H new ATOM 0 HB3 TYR A 65 -8.236 4.445 4.479 1.00 61.13 H new ATOM 0 HD1 TYR A 65 -8.200 7.341 4.633 1.00 5.54 H new ATOM 0 HD2 TYR A 65 -4.983 4.640 3.712 1.00 72.03 H new ATOM 0 HE1 TYR A 65 -7.001 9.175 3.445 1.00 33.14 H new ATOM 0 HE2 TYR A 65 -3.865 6.403 2.408 1.00 45.50 H new ATOM 0 HH TYR A 65 -3.907 8.490 1.701 1.00 25.43 H new ATOM 960 N GLU A 66 -9.961 5.227 6.005 1.00 61.13 N ATOM 961 CA GLU A 66 -11.334 4.789 5.922 1.00 44.10 C ATOM 962 C GLU A 66 -11.655 4.671 4.444 1.00 41.40 C ATOM 963 O GLU A 66 -11.484 3.584 3.912 1.00 52.50 O ATOM 964 CB GLU A 66 -12.310 5.694 6.689 1.00 73.11 C ATOM 965 CG GLU A 66 -12.196 5.586 8.215 1.00 34.32 C ATOM 966 CD GLU A 66 -13.516 5.981 8.882 1.00 14.12 C ATOM 967 OE1 GLU A 66 -14.006 7.111 8.666 1.00 52.24 O ATOM 968 OE2 GLU A 66 -14.130 5.114 9.553 1.00 50.10 O ATOM 0 H GLU A 66 -9.761 5.992 5.360 1.00 61.13 H new ATOM 0 HA GLU A 66 -11.457 3.825 6.416 1.00 44.10 H new ATOM 0 HB2 GLU A 66 -12.137 6.729 6.395 1.00 73.11 H new ATOM 0 HB3 GLU A 66 -13.329 5.445 6.393 1.00 73.11 H new ATOM 0 HG2 GLU A 66 -11.932 4.566 8.494 1.00 34.32 H new ATOM 0 HG3 GLU A 66 -11.394 6.232 8.572 1.00 34.32 H new ATOM 973 N GLU A 67 -12.053 5.745 3.767 1.00 21.31 N ATOM 974 CA GLU A 67 -12.663 5.682 2.445 1.00 50.44 C ATOM 975 C GLU A 67 -12.038 6.701 1.484 1.00 42.41 C ATOM 976 O GLU A 67 -11.428 7.684 1.914 1.00 53.43 O ATOM 977 CB GLU A 67 -14.177 5.844 2.667 1.00 30.43 C ATOM 978 CG GLU A 67 -15.061 5.867 1.413 1.00 32.04 C ATOM 979 CD GLU A 67 -16.514 6.293 1.663 1.00 71.30 C ATOM 980 OE1 GLU A 67 -16.876 6.760 2.773 1.00 22.34 O ATOM 981 OE2 GLU A 67 -17.287 6.207 0.685 1.00 43.10 O ATOM 0 H GLU A 67 -11.959 6.695 4.127 1.00 21.31 H new ATOM 0 HA GLU A 67 -12.478 4.730 1.947 1.00 50.44 H new ATOM 0 HB2 GLU A 67 -14.516 5.029 3.307 1.00 30.43 H new ATOM 0 HB3 GLU A 67 -14.343 6.771 3.217 1.00 30.43 H new ATOM 0 HG2 GLU A 67 -14.618 6.546 0.684 1.00 32.04 H new ATOM 0 HG3 GLU A 67 -15.060 4.873 0.965 1.00 32.04 H new ATOM 986 N GLU A 68 -12.186 6.468 0.175 1.00 33.05 N ATOM 987 CA GLU A 68 -11.926 7.465 -0.848 1.00 52.34 C ATOM 988 C GLU A 68 -13.001 8.558 -0.737 1.00 1.11 C ATOM 989 O GLU A 68 -14.108 8.404 -1.260 1.00 21.13 O ATOM 990 CB GLU A 68 -11.876 6.818 -2.251 1.00 72.04 C ATOM 991 CG GLU A 68 -11.319 7.847 -3.250 1.00 70.20 C ATOM 992 CD GLU A 68 -10.955 7.255 -4.612 1.00 24.01 C ATOM 993 OE1 GLU A 68 -11.864 6.924 -5.402 1.00 42.22 O ATOM 994 OE2 GLU A 68 -9.744 7.161 -4.922 1.00 3.15 O ATOM 0 H GLU A 68 -12.493 5.570 -0.199 1.00 33.05 H new ATOM 0 HA GLU A 68 -10.948 7.921 -0.697 1.00 52.34 H new ATOM 0 HB2 GLU A 68 -11.246 5.928 -2.234 1.00 72.04 H new ATOM 0 HB3 GLU A 68 -12.873 6.498 -2.555 1.00 72.04 H new ATOM 0 HG2 GLU A 68 -12.057 8.636 -3.393 1.00 70.20 H new ATOM 0 HG3 GLU A 68 -10.433 8.314 -2.819 1.00 70.20 H new