USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 351 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -137:sc= -1.17 (180deg=-3.05!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 34:sc= 1.02 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot -60:sc= 0.363 USER MOD Single : A 26 SER OG : rot 180:sc= 0.134 USER MOD Single : A 37 ASN : amide:sc= -0.958 K(o=-0.96,f=-3) USER MOD Single : A 60 SER OG : rot 148:sc= 0.753 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 2.387 -9.514 0.175 1.00 0.00 N ATOM 83 CA CYS A 9 3.315 -8.549 -0.404 1.00 0.00 C ATOM 84 C CYS A 9 3.322 -7.252 0.399 1.00 0.00 C ATOM 85 O CYS A 9 2.355 -6.931 1.089 1.00 0.00 O ATOM 86 CB CYS A 9 2.941 -8.260 -1.859 1.00 0.00 C ATOM 87 SG CYS A 9 3.572 -9.477 -3.038 1.00 0.00 S ATOM 0 HA CYS A 9 4.316 -8.980 -0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.855 -8.218 -1.942 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.320 -7.275 -2.132 1.00 0.00 H new ATOM 0 HG CYS A 9 3.202 -9.149 -4.240 1.00 0.00 H new ATOM 93 N PHE A 10 4.421 -6.511 0.305 1.00 0.00 N ATOM 94 CA PHE A 10 4.556 -5.250 1.025 1.00 0.00 C ATOM 95 C PHE A 10 5.203 -4.186 0.142 1.00 0.00 C ATOM 96 O PHE A 10 6.044 -4.492 -0.703 1.00 0.00 O ATOM 97 CB PHE A 10 5.387 -5.449 2.294 1.00 0.00 C ATOM 98 CG PHE A 10 4.730 -6.342 3.307 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.602 -7.701 3.072 1.00 0.00 C ATOM 100 CD2 PHE A 10 4.239 -5.822 4.494 1.00 0.00 C ATOM 101 CE1 PHE A 10 3.997 -8.525 4.002 1.00 0.00 C ATOM 102 CE2 PHE A 10 3.633 -6.640 5.428 1.00 0.00 C ATOM 103 CZ PHE A 10 3.513 -7.994 5.182 1.00 0.00 C ATOM 0 H PHE A 10 5.231 -6.762 -0.262 1.00 0.00 H new ATOM 0 HA PHE A 10 3.558 -4.910 1.302 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.355 -5.871 2.023 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.580 -4.477 2.749 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.979 -8.121 2.152 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.331 -4.764 4.691 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.903 -9.583 3.807 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.254 -6.222 6.349 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.042 -8.636 5.911 1.00 0.00 H new ATOM 113 N VAL A 11 4.802 -2.935 0.343 1.00 0.00 N ATOM 114 CA VAL A 11 5.342 -1.825 -0.433 1.00 0.00 C ATOM 115 C VAL A 11 5.782 -0.682 0.475 1.00 0.00 C ATOM 116 O VAL A 11 5.157 -0.413 1.501 1.00 0.00 O ATOM 117 CB VAL A 11 4.309 -1.293 -1.445 1.00 0.00 C ATOM 118 CG1 VAL A 11 3.894 -2.392 -2.411 1.00 0.00 C ATOM 119 CG2 VAL A 11 3.099 -0.724 -0.721 1.00 0.00 C ATOM 0 H VAL A 11 4.105 -2.665 1.037 1.00 0.00 H new ATOM 0 HA VAL A 11 6.207 -2.209 -0.974 1.00 0.00 H new ATOM 0 HB VAL A 11 4.770 -0.490 -2.021 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.164 -1.998 -3.118 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.769 -2.749 -2.954 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.451 -3.218 -1.854 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.380 -0.353 -1.451 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.635 -1.505 -0.119 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.414 0.094 -0.074 1.00 0.00 H new ATOM 129 N LYS A 12 6.863 -0.011 0.091 1.00 0.00 N ATOM 130 CA LYS A 12 7.387 1.106 0.868 1.00 0.00 C ATOM 131 C LYS A 12 6.995 2.439 0.239 1.00 0.00 C ATOM 132 O LYS A 12 7.194 2.654 -0.957 1.00 0.00 O ATOM 133 CB LYS A 12 8.911 1.008 0.974 1.00 0.00 C ATOM 134 CG LYS A 12 9.536 2.123 1.795 1.00 0.00 C ATOM 135 CD LYS A 12 9.897 3.318 0.929 1.00 0.00 C ATOM 136 CE LYS A 12 11.303 3.192 0.363 1.00 0.00 C ATOM 137 NZ LYS A 12 11.783 4.474 -0.222 1.00 0.00 N ATOM 0 H LYS A 12 7.393 -0.222 -0.754 1.00 0.00 H new ATOM 0 HA LYS A 12 6.955 1.056 1.867 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.175 0.049 1.419 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.338 1.023 -0.029 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.842 2.435 2.575 1.00 0.00 H new ATOM 0 HG3 LYS A 12 10.431 1.751 2.294 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.181 3.406 0.112 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.821 4.232 1.518 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.985 2.875 1.152 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.318 2.416 -0.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.262 4.285 -1.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.973 5.106 -0.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.450 4.927 0.435 1.00 0.00 H new ATOM 151 N ALA A 13 6.439 3.331 1.052 1.00 0.00 N ATOM 152 CA ALA A 13 6.023 4.644 0.575 1.00 0.00 C ATOM 153 C ALA A 13 7.229 5.532 0.290 1.00 0.00 C ATOM 154 O ALA A 13 7.911 5.986 1.211 1.00 0.00 O ATOM 155 CB ALA A 13 5.105 5.307 1.591 1.00 0.00 C ATOM 0 H ALA A 13 6.266 3.168 2.044 1.00 0.00 H new ATOM 0 HA ALA A 13 5.477 4.508 -0.358 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.802 6.287 1.222 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.222 4.687 1.742 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.633 5.423 2.537 1.00 0.00 H new ATOM 161 N LEU A 14 7.489 5.777 -0.989 1.00 0.00 N ATOM 162 CA LEU A 14 8.615 6.611 -1.396 1.00 0.00 C ATOM 163 C LEU A 14 8.434 8.044 -0.907 1.00 0.00 C ATOM 164 O LEU A 14 9.410 8.748 -0.642 1.00 0.00 O ATOM 165 CB LEU A 14 8.764 6.594 -2.918 1.00 0.00 C ATOM 166 CG LEU A 14 9.010 5.225 -3.553 1.00 0.00 C ATOM 167 CD1 LEU A 14 8.503 5.203 -4.987 1.00 0.00 C ATOM 168 CD2 LEU A 14 10.490 4.873 -3.504 1.00 0.00 C ATOM 0 H LEU A 14 6.935 5.410 -1.763 1.00 0.00 H new ATOM 0 HA LEU A 14 9.520 6.204 -0.945 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.861 7.018 -3.356 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.590 7.252 -3.190 1.00 0.00 H new ATOM 0 HG LEU A 14 8.459 4.477 -2.983 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.687 4.221 -5.423 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.433 5.411 -4.998 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.026 5.962 -5.569 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.647 3.896 -3.960 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.061 5.624 -4.050 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.824 4.847 -2.467 1.00 0.00 H new ATOM 180 N TYR A 15 7.182 8.470 -0.788 1.00 0.00 N ATOM 181 CA TYR A 15 6.874 9.820 -0.331 1.00 0.00 C ATOM 182 C TYR A 15 5.684 9.813 0.625 1.00 0.00 C ATOM 183 O TYR A 15 4.819 8.941 0.551 1.00 0.00 O ATOM 184 CB TYR A 15 6.578 10.730 -1.524 1.00 0.00 C ATOM 185 CG TYR A 15 7.572 10.589 -2.654 1.00 0.00 C ATOM 186 CD1 TYR A 15 8.743 11.337 -2.675 1.00 0.00 C ATOM 187 CD2 TYR A 15 7.342 9.705 -3.702 1.00 0.00 C ATOM 188 CE1 TYR A 15 9.653 11.211 -3.706 1.00 0.00 C ATOM 189 CE2 TYR A 15 8.248 9.572 -4.736 1.00 0.00 C ATOM 190 CZ TYR A 15 9.401 10.327 -4.734 1.00 0.00 C ATOM 191 OH TYR A 15 10.307 10.198 -5.763 1.00 0.00 O ATOM 0 H TYR A 15 6.363 7.900 -1.002 1.00 0.00 H new ATOM 0 HA TYR A 15 7.744 10.203 0.202 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.579 10.509 -1.900 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.569 11.766 -1.186 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.945 12.029 -1.871 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.439 9.112 -3.708 1.00 0.00 H new ATOM 0 HE1 TYR A 15 10.557 11.802 -3.707 1.00 0.00 H new ATOM 0 HE2 TYR A 15 8.054 8.880 -5.542 1.00 0.00 H new ATOM 0 HH TYR A 15 9.980 9.534 -6.405 1.00 0.00 H new ATOM 201 N ASP A 16 5.649 10.793 1.521 1.00 0.00 N ATOM 202 CA ASP A 16 4.566 10.903 2.491 1.00 0.00 C ATOM 203 C ASP A 16 3.234 11.160 1.793 1.00 0.00 C ATOM 204 O ASP A 16 3.116 12.074 0.977 1.00 0.00 O ATOM 205 CB ASP A 16 4.857 12.025 3.489 1.00 0.00 C ATOM 206 CG ASP A 16 5.086 13.360 2.808 1.00 0.00 C ATOM 207 OD1 ASP A 16 4.091 14.059 2.525 1.00 0.00 O ATOM 208 OD2 ASP A 16 6.260 13.705 2.557 1.00 0.00 O ATOM 0 H ASP A 16 6.358 11.522 1.596 1.00 0.00 H new ATOM 0 HA ASP A 16 4.497 9.958 3.029 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.023 12.114 4.185 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.737 11.765 4.077 1.00 0.00 H new ATOM 213 N TYR A 17 2.235 10.347 2.117 1.00 0.00 N ATOM 214 CA TYR A 17 0.913 10.484 1.518 1.00 0.00 C ATOM 215 C TYR A 17 -0.075 11.088 2.511 1.00 0.00 C ATOM 216 O TYR A 17 -0.281 10.554 3.600 1.00 0.00 O ATOM 217 CB TYR A 17 0.404 9.124 1.038 1.00 0.00 C ATOM 218 CG TYR A 17 -1.013 9.159 0.512 1.00 0.00 C ATOM 219 CD1 TYR A 17 -2.090 9.344 1.371 1.00 0.00 C ATOM 220 CD2 TYR A 17 -1.276 9.006 -0.843 1.00 0.00 C ATOM 221 CE1 TYR A 17 -3.386 9.376 0.896 1.00 0.00 C ATOM 222 CE2 TYR A 17 -2.569 9.038 -1.328 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.621 9.223 -0.455 1.00 0.00 C ATOM 224 OH TYR A 17 -4.911 9.254 -0.934 1.00 0.00 O ATOM 0 H TYR A 17 2.316 9.586 2.791 1.00 0.00 H new ATOM 0 HA TYR A 17 0.997 11.155 0.663 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.065 8.754 0.254 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.459 8.413 1.863 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.910 9.465 2.429 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.455 8.859 -1.530 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.211 9.520 1.578 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.755 8.919 -2.385 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.445 9.875 -0.395 1.00 0.00 H new ATOM 234 N GLU A 18 -0.683 12.206 2.125 1.00 0.00 N ATOM 235 CA GLU A 18 -1.650 12.883 2.981 1.00 0.00 C ATOM 236 C GLU A 18 -3.077 12.603 2.518 1.00 0.00 C ATOM 237 O GLU A 18 -3.545 13.174 1.533 1.00 0.00 O ATOM 238 CB GLU A 18 -1.390 14.391 2.987 1.00 0.00 C ATOM 239 CG GLU A 18 -1.814 15.077 4.274 1.00 0.00 C ATOM 240 CD GLU A 18 -3.275 15.483 4.266 1.00 0.00 C ATOM 241 OE1 GLU A 18 -4.137 14.606 4.483 1.00 0.00 O ATOM 242 OE2 GLU A 18 -3.556 16.679 4.042 1.00 0.00 O ATOM 0 H GLU A 18 -0.523 12.661 1.226 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.534 12.497 3.994 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.327 14.568 2.824 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.921 14.846 2.151 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.632 14.408 5.115 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.196 15.961 4.430 1.00 0.00 H new ATOM 249 N GLY A 19 -3.763 11.720 3.237 1.00 0.00 N ATOM 250 CA GLY A 19 -5.129 11.379 2.885 1.00 0.00 C ATOM 251 C GLY A 19 -6.122 12.439 3.318 1.00 0.00 C ATOM 252 O GLY A 19 -6.056 12.936 4.442 1.00 0.00 O ATOM 0 H GLY A 19 -3.398 11.235 4.056 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.199 11.240 1.806 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.393 10.428 3.347 1.00 0.00 H new ATOM 256 N GLN A 20 -7.043 12.786 2.425 1.00 0.00 N ATOM 257 CA GLN A 20 -8.052 13.796 2.721 1.00 0.00 C ATOM 258 C GLN A 20 -9.225 13.187 3.481 1.00 0.00 C ATOM 259 O GLN A 20 -9.788 13.812 4.381 1.00 0.00 O ATOM 260 CB GLN A 20 -8.548 14.446 1.429 1.00 0.00 C ATOM 261 CG GLN A 20 -7.441 15.083 0.604 1.00 0.00 C ATOM 262 CD GLN A 20 -7.936 16.238 -0.245 1.00 0.00 C ATOM 263 OE1 GLN A 20 -8.120 16.100 -1.455 1.00 0.00 O ATOM 264 NE2 GLN A 20 -8.155 17.385 0.387 1.00 0.00 N ATOM 0 H GLN A 20 -7.111 12.383 1.491 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.593 14.559 3.349 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.053 13.693 0.824 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.289 15.206 1.676 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.655 15.438 1.270 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.994 14.327 -0.042 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.989 17.454 1.391 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.489 18.197 -0.132 1.00 0.00 H new ATOM 273 N THR A 21 -9.590 11.963 3.114 1.00 0.00 N ATOM 274 CA THR A 21 -10.698 11.269 3.760 1.00 0.00 C ATOM 275 C THR A 21 -10.232 9.967 4.400 1.00 0.00 C ATOM 276 O THR A 21 -9.252 9.364 3.962 1.00 0.00 O ATOM 277 CB THR A 21 -11.827 10.961 2.759 1.00 0.00 C ATOM 278 OG1 THR A 21 -11.327 10.151 1.689 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.418 12.245 2.196 1.00 0.00 C ATOM 0 H THR A 21 -9.134 11.431 2.372 1.00 0.00 H new ATOM 0 HA THR A 21 -11.080 11.934 4.534 1.00 0.00 H new ATOM 0 HB THR A 21 -12.612 10.420 3.287 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.613 10.632 1.221 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.213 12.001 1.492 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.825 12.845 3.010 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.639 12.810 1.683 1.00 0.00 H new ATOM 287 N ASP A 22 -10.941 9.538 5.438 1.00 0.00 N ATOM 288 CA ASP A 22 -10.601 8.304 6.139 1.00 0.00 C ATOM 289 C ASP A 22 -10.383 7.161 5.152 1.00 0.00 C ATOM 290 O ASP A 22 -9.439 6.383 5.288 1.00 0.00 O ATOM 291 CB ASP A 22 -11.705 7.935 7.131 1.00 0.00 C ATOM 292 CG ASP A 22 -11.828 8.938 8.261 1.00 0.00 C ATOM 293 OD1 ASP A 22 -10.784 9.322 8.828 1.00 0.00 O ATOM 294 OD2 ASP A 22 -12.967 9.338 8.579 1.00 0.00 O ATOM 0 H ASP A 22 -11.755 10.026 5.813 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.673 8.470 6.686 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -12.656 7.869 6.603 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.501 6.948 7.546 1.00 0.00 H new ATOM 299 N ASP A 23 -11.262 7.067 4.161 1.00 0.00 N ATOM 300 CA ASP A 23 -11.166 6.019 3.151 1.00 0.00 C ATOM 301 C ASP A 23 -9.731 5.872 2.655 1.00 0.00 C ATOM 302 O ASP A 23 -9.308 4.785 2.264 1.00 0.00 O ATOM 303 CB ASP A 23 -12.097 6.326 1.977 1.00 0.00 C ATOM 304 CG ASP A 23 -13.549 6.029 2.296 1.00 0.00 C ATOM 305 OD1 ASP A 23 -13.815 4.996 2.944 1.00 0.00 O ATOM 306 OD2 ASP A 23 -14.419 6.832 1.898 1.00 0.00 O ATOM 0 H ASP A 23 -12.049 7.703 4.035 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.470 5.078 3.609 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.996 7.376 1.702 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.791 5.739 1.111 1.00 0.00 H new ATOM 311 N GLU A 24 -8.989 6.975 2.673 1.00 0.00 N ATOM 312 CA GLU A 24 -7.602 6.968 2.222 1.00 0.00 C ATOM 313 C GLU A 24 -6.668 6.523 3.343 1.00 0.00 C ATOM 314 O GLU A 24 -7.098 6.310 4.478 1.00 0.00 O ATOM 315 CB GLU A 24 -7.197 8.359 1.728 1.00 0.00 C ATOM 316 CG GLU A 24 -7.918 8.789 0.462 1.00 0.00 C ATOM 317 CD GLU A 24 -7.890 10.291 0.257 1.00 0.00 C ATOM 318 OE1 GLU A 24 -6.793 10.882 0.351 1.00 0.00 O ATOM 319 OE2 GLU A 24 -8.963 10.876 0.002 1.00 0.00 O ATOM 0 H GLU A 24 -9.324 7.883 2.994 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.517 6.258 1.399 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.396 9.087 2.515 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.122 8.372 1.546 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.459 8.300 -0.397 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.953 8.451 0.505 1.00 0.00 H new ATOM 326 N LEU A 25 -5.388 6.383 3.018 1.00 0.00 N ATOM 327 CA LEU A 25 -4.391 5.961 3.996 1.00 0.00 C ATOM 328 C LEU A 25 -3.286 7.004 4.132 1.00 0.00 C ATOM 329 O LEU A 25 -2.736 7.474 3.136 1.00 0.00 O ATOM 330 CB LEU A 25 -3.790 4.614 3.593 1.00 0.00 C ATOM 331 CG LEU A 25 -3.316 3.720 4.740 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.504 3.094 5.455 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.374 2.643 4.223 1.00 0.00 C ATOM 0 H LEU A 25 -5.015 6.556 2.084 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.887 5.856 4.961 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.534 4.065 3.015 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.945 4.800 2.930 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.772 4.337 5.455 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.147 2.461 6.268 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.141 3.881 5.860 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.076 2.491 4.750 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.047 2.017 5.053 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.893 2.029 3.487 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.506 3.111 3.758 1.00 0.00 H new ATOM 345 N SER A 26 -2.965 7.361 5.371 1.00 0.00 N ATOM 346 CA SER A 26 -1.926 8.349 5.637 1.00 0.00 C ATOM 347 C SER A 26 -0.711 7.698 6.290 1.00 0.00 C ATOM 348 O SER A 26 -0.792 7.184 7.406 1.00 0.00 O ATOM 349 CB SER A 26 -2.469 9.461 6.538 1.00 0.00 C ATOM 350 OG SER A 26 -3.572 10.113 5.934 1.00 0.00 O ATOM 0 H SER A 26 -3.409 6.981 6.207 1.00 0.00 H new ATOM 0 HA SER A 26 -1.617 8.780 4.685 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.771 9.041 7.497 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.681 10.186 6.742 1.00 0.00 H new ATOM 0 HG SER A 26 -3.902 10.818 6.530 1.00 0.00 H new ATOM 356 N PHE A 27 0.416 7.724 5.586 1.00 0.00 N ATOM 357 CA PHE A 27 1.649 7.136 6.095 1.00 0.00 C ATOM 358 C PHE A 27 2.829 8.081 5.889 1.00 0.00 C ATOM 359 O PHE A 27 2.911 8.804 4.895 1.00 0.00 O ATOM 360 CB PHE A 27 1.925 5.799 5.403 1.00 0.00 C ATOM 361 CG PHE A 27 1.398 5.731 3.999 1.00 0.00 C ATOM 362 CD1 PHE A 27 2.051 6.387 2.967 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.250 5.011 3.709 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.567 6.327 1.674 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.238 4.947 2.418 1.00 0.00 C ATOM 366 CZ PHE A 27 0.422 5.605 1.399 1.00 0.00 C ATOM 0 H PHE A 27 0.501 8.146 4.661 1.00 0.00 H new ATOM 0 HA PHE A 27 1.526 6.966 7.165 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.000 5.622 5.388 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.478 4.996 5.990 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.948 6.951 3.176 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.270 4.494 4.502 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.084 6.844 0.879 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.134 4.383 2.206 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.044 5.555 0.389 1.00 0.00 H new ATOM 376 N PRO A 28 3.765 8.078 6.850 1.00 0.00 N ATOM 377 CA PRO A 28 4.957 8.930 6.796 1.00 0.00 C ATOM 378 C PRO A 28 5.932 8.494 5.709 1.00 0.00 C ATOM 379 O PRO A 28 5.847 7.378 5.197 1.00 0.00 O ATOM 380 CB PRO A 28 5.584 8.748 8.181 1.00 0.00 C ATOM 381 CG PRO A 28 5.108 7.413 8.641 1.00 0.00 C ATOM 382 CD PRO A 28 3.731 7.242 8.062 1.00 0.00 C ATOM 0 HA PRO A 28 4.709 9.964 6.557 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.672 8.784 8.131 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.270 9.537 8.864 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.776 6.622 8.300 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.083 7.362 9.729 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.521 6.199 7.825 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.959 7.573 8.757 1.00 0.00 H new ATOM 390 N GLU A 29 6.858 9.382 5.360 1.00 0.00 N ATOM 391 CA GLU A 29 7.850 9.087 4.333 1.00 0.00 C ATOM 392 C GLU A 29 8.720 7.902 4.740 1.00 0.00 C ATOM 393 O GLU A 29 9.518 7.995 5.672 1.00 0.00 O ATOM 394 CB GLU A 29 8.728 10.313 4.073 1.00 0.00 C ATOM 395 CG GLU A 29 9.742 10.111 2.960 1.00 0.00 C ATOM 396 CD GLU A 29 10.875 11.117 3.013 1.00 0.00 C ATOM 397 OE1 GLU A 29 10.726 12.209 2.424 1.00 0.00 O ATOM 398 OE2 GLU A 29 11.910 10.814 3.643 1.00 0.00 O ATOM 0 H GLU A 29 6.942 10.311 5.773 1.00 0.00 H new ATOM 0 HA GLU A 29 7.320 8.828 3.417 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.089 11.160 3.822 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.256 10.573 4.991 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.152 9.103 3.026 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.238 10.187 1.996 1.00 0.00 H new ATOM 405 N GLY A 30 8.560 6.787 4.034 1.00 0.00 N ATOM 406 CA GLY A 30 9.337 5.599 4.336 1.00 0.00 C ATOM 407 C GLY A 30 8.571 4.607 5.189 1.00 0.00 C ATOM 408 O GLY A 30 9.157 3.898 6.006 1.00 0.00 O ATOM 0 H GLY A 30 7.906 6.685 3.258 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.636 5.118 3.405 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.252 5.889 4.854 1.00 0.00 H new ATOM 412 N ALA A 31 7.256 4.559 5.001 1.00 0.00 N ATOM 413 CA ALA A 31 6.409 3.647 5.759 1.00 0.00 C ATOM 414 C ALA A 31 6.093 2.392 4.953 1.00 0.00 C ATOM 415 O ALA A 31 5.850 2.462 3.748 1.00 0.00 O ATOM 416 CB ALA A 31 5.123 4.345 6.177 1.00 0.00 C ATOM 0 H ALA A 31 6.755 5.141 4.330 1.00 0.00 H new ATOM 0 HA ALA A 31 6.953 3.345 6.654 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.500 3.652 6.742 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.363 5.207 6.799 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.584 4.676 5.290 1.00 0.00 H new ATOM 422 N ILE A 32 6.100 1.245 5.624 1.00 0.00 N ATOM 423 CA ILE A 32 5.814 -0.025 4.969 1.00 0.00 C ATOM 424 C ILE A 32 4.346 -0.407 5.127 1.00 0.00 C ATOM 425 O ILE A 32 3.812 -0.412 6.237 1.00 0.00 O ATOM 426 CB ILE A 32 6.692 -1.159 5.531 1.00 0.00 C ATOM 427 CG1 ILE A 32 8.168 -0.760 5.487 1.00 0.00 C ATOM 428 CG2 ILE A 32 6.461 -2.444 4.750 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.647 -0.364 4.108 1.00 0.00 C ATOM 0 H ILE A 32 6.301 1.169 6.621 1.00 0.00 H new ATOM 0 HA ILE A 32 6.040 0.108 3.911 1.00 0.00 H new ATOM 0 HB ILE A 32 6.413 -1.334 6.570 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.332 0.072 6.172 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.772 -1.593 5.847 1.00 0.00 H new ATOM 0 HG21 ILE A 32 7.088 -3.236 5.159 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.413 -2.734 4.828 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.716 -2.284 3.702 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.702 -0.094 4.153 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.516 -1.202 3.423 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.069 0.489 3.753 1.00 0.00 H new ATOM 441 N ILE A 33 3.701 -0.728 4.012 1.00 0.00 N ATOM 442 CA ILE A 33 2.295 -1.115 4.027 1.00 0.00 C ATOM 443 C ILE A 33 2.129 -2.597 3.708 1.00 0.00 C ATOM 444 O ILE A 33 2.895 -3.164 2.929 1.00 0.00 O ATOM 445 CB ILE A 33 1.473 -0.289 3.021 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.602 1.205 3.327 1.00 0.00 C ATOM 447 CG2 ILE A 33 0.013 -0.717 3.051 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.483 2.085 2.103 1.00 0.00 C ATOM 0 H ILE A 33 4.129 -0.728 3.086 1.00 0.00 H new ATOM 0 HA ILE A 33 1.925 -0.919 5.033 1.00 0.00 H new ATOM 0 HB ILE A 33 1.864 -0.471 2.020 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.832 1.488 4.044 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.565 1.388 3.804 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.555 -0.124 2.334 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.062 -1.772 2.789 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.391 -0.562 4.051 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.584 3.130 2.395 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.269 1.829 1.393 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.510 1.931 1.637 1.00 0.00 H new ATOM 460 N ARG A 34 1.123 -3.218 4.314 1.00 0.00 N ATOM 461 CA ARG A 34 0.855 -4.634 4.094 1.00 0.00 C ATOM 462 C ARG A 34 -0.272 -4.823 3.083 1.00 0.00 C ATOM 463 O ARG A 34 -1.451 -4.751 3.432 1.00 0.00 O ATOM 464 CB ARG A 34 0.491 -5.317 5.413 1.00 0.00 C ATOM 465 CG ARG A 34 0.269 -6.815 5.282 1.00 0.00 C ATOM 466 CD ARG A 34 -0.141 -7.435 6.609 1.00 0.00 C ATOM 467 NE ARG A 34 0.969 -7.481 7.558 1.00 0.00 N ATOM 468 CZ ARG A 34 1.031 -8.333 8.575 1.00 0.00 C ATOM 469 NH1 ARG A 34 0.053 -9.205 8.775 1.00 0.00 N ATOM 470 NH2 ARG A 34 2.074 -8.313 9.396 1.00 0.00 N ATOM 0 H ARG A 34 0.480 -2.763 4.962 1.00 0.00 H new ATOM 0 HA ARG A 34 1.760 -5.091 3.694 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.286 -5.138 6.137 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.413 -4.858 5.813 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.503 -7.006 4.536 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.183 -7.290 4.924 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.962 -6.861 7.039 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.513 -8.445 6.438 1.00 0.00 H new ATOM 0 HE ARG A 34 1.738 -6.823 7.433 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.750 -9.223 8.147 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.104 -9.858 9.557 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.828 -7.643 9.246 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.121 -8.968 10.177 1.00 0.00 H new ATOM 484 N ILE A 35 0.099 -5.065 1.830 1.00 0.00 N ATOM 485 CA ILE A 35 -0.881 -5.266 0.769 1.00 0.00 C ATOM 486 C ILE A 35 -1.916 -6.312 1.167 1.00 0.00 C ATOM 487 O ILE A 35 -1.662 -7.515 1.087 1.00 0.00 O ATOM 488 CB ILE A 35 -0.206 -5.701 -0.545 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.781 -4.631 -1.016 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.254 -5.971 -1.614 1.00 0.00 C ATOM 491 CD1 ILE A 35 0.143 -3.278 -1.238 1.00 0.00 C ATOM 0 H ILE A 35 1.070 -5.127 1.525 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.378 -4.309 0.613 1.00 0.00 H new ATOM 0 HB ILE A 35 0.347 -6.623 -0.365 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.577 -4.532 -0.278 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.247 -4.961 -1.945 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.762 -6.277 -2.537 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.921 -6.765 -1.278 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.831 -5.064 -1.795 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.901 -2.569 -1.571 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.634 -3.362 -1.998 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.298 -2.926 -0.305 1.00 0.00 H new ATOM 503 N LEU A 36 -3.085 -5.847 1.595 1.00 0.00 N ATOM 504 CA LEU A 36 -4.161 -6.743 2.005 1.00 0.00 C ATOM 505 C LEU A 36 -4.920 -7.271 0.792 1.00 0.00 C ATOM 506 O LEU A 36 -5.112 -8.478 0.645 1.00 0.00 O ATOM 507 CB LEU A 36 -5.123 -6.019 2.948 1.00 0.00 C ATOM 508 CG LEU A 36 -4.528 -5.530 4.269 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.360 -4.393 4.841 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.431 -6.676 5.265 1.00 0.00 C ATOM 0 H LEU A 36 -3.312 -4.855 1.667 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.717 -7.589 2.530 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.540 -5.161 2.421 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.953 -6.689 3.172 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.523 -5.155 4.077 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.921 -4.058 5.781 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.378 -3.564 4.134 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.378 -4.741 5.019 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.005 -6.311 6.200 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.426 -7.080 5.453 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.792 -7.459 4.857 1.00 0.00 H new ATOM 522 N ASN A 37 -5.348 -6.360 -0.075 1.00 0.00 N ATOM 523 CA ASN A 37 -6.085 -6.734 -1.276 1.00 0.00 C ATOM 524 C ASN A 37 -5.704 -5.838 -2.450 1.00 0.00 C ATOM 525 O ASN A 37 -5.662 -4.614 -2.324 1.00 0.00 O ATOM 526 CB ASN A 37 -7.592 -6.648 -1.023 1.00 0.00 C ATOM 527 CG ASN A 37 -7.967 -7.076 0.382 1.00 0.00 C ATOM 528 OD1 ASN A 37 -7.665 -6.385 1.355 1.00 0.00 O ATOM 529 ND2 ASN A 37 -8.630 -8.221 0.494 1.00 0.00 N ATOM 0 H ASN A 37 -5.197 -5.357 0.032 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.823 -7.762 -1.527 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.928 -5.625 -1.190 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.115 -7.277 -1.743 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.910 -8.560 1.414 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.859 -8.761 -0.340 1.00 0.00 H new ATOM 647 N PHE A 46 -6.076 1.684 -7.422 1.00 0.00 N ATOM 648 CA PHE A 46 -5.710 1.825 -6.017 1.00 0.00 C ATOM 649 C PHE A 46 -5.719 0.471 -5.314 1.00 0.00 C ATOM 650 O PHE A 46 -6.464 -0.433 -5.694 1.00 0.00 O ATOM 651 CB PHE A 46 -6.671 2.785 -5.312 1.00 0.00 C ATOM 652 CG PHE A 46 -6.398 4.232 -5.610 1.00 0.00 C ATOM 653 CD1 PHE A 46 -6.495 4.716 -6.905 1.00 0.00 C ATOM 654 CD2 PHE A 46 -6.046 5.107 -4.596 1.00 0.00 C ATOM 655 CE1 PHE A 46 -6.244 6.047 -7.181 1.00 0.00 C ATOM 656 CE2 PHE A 46 -5.794 6.439 -4.866 1.00 0.00 C ATOM 657 CZ PHE A 46 -5.895 6.910 -6.161 1.00 0.00 C ATOM 0 HA PHE A 46 -4.700 2.232 -5.969 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.692 2.547 -5.609 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.607 2.625 -4.236 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.769 4.046 -7.707 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.967 4.744 -3.582 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.321 6.412 -8.195 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.519 7.110 -4.066 1.00 0.00 H new ATOM 0 HZ PHE A 46 -5.701 7.951 -6.375 1.00 0.00 H new ATOM 667 N TRP A 47 -4.887 0.338 -4.288 1.00 0.00 N ATOM 668 CA TRP A 47 -4.798 -0.905 -3.531 1.00 0.00 C ATOM 669 C TRP A 47 -5.301 -0.712 -2.105 1.00 0.00 C ATOM 670 O TRP A 47 -5.645 0.400 -1.705 1.00 0.00 O ATOM 671 CB TRP A 47 -3.355 -1.413 -3.512 1.00 0.00 C ATOM 672 CG TRP A 47 -2.895 -1.944 -4.836 1.00 0.00 C ATOM 673 CD1 TRP A 47 -3.683 -2.366 -5.869 1.00 0.00 C ATOM 674 CD2 TRP A 47 -1.540 -2.110 -5.268 1.00 0.00 C ATOM 675 NE1 TRP A 47 -2.899 -2.785 -6.917 1.00 0.00 N ATOM 676 CE2 TRP A 47 -1.581 -2.638 -6.574 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.296 -1.864 -4.681 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -0.427 -2.923 -7.298 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.848 -2.147 -5.400 1.00 0.00 C ATOM 680 CH2 TRP A 47 0.777 -2.671 -6.698 1.00 0.00 C ATOM 0 H TRP A 47 -4.264 1.076 -3.961 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.430 -1.645 -4.022 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.696 -0.601 -3.205 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.264 -2.199 -2.762 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -4.763 -2.370 -5.863 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.243 -3.147 -7.806 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.231 -1.459 -3.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.480 -3.329 -8.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.814 -1.961 -4.955 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.690 -2.880 -7.235 1.00 0.00 H new ATOM 691 N GLU A 48 -5.340 -1.801 -1.343 1.00 0.00 N ATOM 692 CA GLU A 48 -5.802 -1.749 0.039 1.00 0.00 C ATOM 693 C GLU A 48 -4.730 -2.271 0.991 1.00 0.00 C ATOM 694 O GLU A 48 -4.162 -3.341 0.776 1.00 0.00 O ATOM 695 CB GLU A 48 -7.086 -2.565 0.202 1.00 0.00 C ATOM 696 CG GLU A 48 -7.889 -2.196 1.438 1.00 0.00 C ATOM 697 CD GLU A 48 -9.326 -2.676 1.365 1.00 0.00 C ATOM 698 OE1 GLU A 48 -10.180 -1.918 0.859 1.00 0.00 O ATOM 699 OE2 GLU A 48 -9.595 -3.809 1.815 1.00 0.00 O ATOM 0 H GLU A 48 -5.058 -2.729 -1.659 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.008 -0.708 0.287 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -7.710 -2.426 -0.681 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -6.830 -3.624 0.248 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.411 -2.625 2.319 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.877 -1.113 1.564 1.00 0.00 H new ATOM 706 N GLY A 49 -4.458 -1.506 2.044 1.00 0.00 N ATOM 707 CA GLY A 49 -3.455 -1.907 3.013 1.00 0.00 C ATOM 708 C GLY A 49 -3.763 -1.403 4.409 1.00 0.00 C ATOM 709 O GLY A 49 -4.575 -0.495 4.582 1.00 0.00 O ATOM 0 H GLY A 49 -4.914 -0.616 2.243 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.385 -2.995 3.030 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.481 -1.530 2.701 1.00 0.00 H new ATOM 713 N GLU A 50 -3.112 -1.993 5.407 1.00 0.00 N ATOM 714 CA GLU A 50 -3.324 -1.599 6.795 1.00 0.00 C ATOM 715 C GLU A 50 -2.032 -1.072 7.413 1.00 0.00 C ATOM 716 O GLU A 50 -0.996 -1.736 7.373 1.00 0.00 O ATOM 717 CB GLU A 50 -3.847 -2.783 7.610 1.00 0.00 C ATOM 718 CG GLU A 50 -4.151 -2.437 9.059 1.00 0.00 C ATOM 719 CD GLU A 50 -4.315 -3.667 9.930 1.00 0.00 C ATOM 720 OE1 GLU A 50 -3.293 -4.318 10.234 1.00 0.00 O ATOM 721 OE2 GLU A 50 -5.463 -3.979 10.307 1.00 0.00 O ATOM 0 H GLU A 50 -2.434 -2.745 5.280 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.066 -0.801 6.811 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.752 -3.166 7.139 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.110 -3.586 7.584 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.347 -1.819 9.458 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -5.063 -1.841 9.103 1.00 0.00 H new ATOM 793 N ILE A 55 -7.160 1.321 8.190 1.00 0.00 N ATOM 794 CA ILE A 55 -7.402 0.782 6.858 1.00 0.00 C ATOM 795 C ILE A 55 -7.844 1.878 5.894 1.00 0.00 C ATOM 796 O ILE A 55 -8.662 2.730 6.239 1.00 0.00 O ATOM 797 CB ILE A 55 -8.473 -0.325 6.884 1.00 0.00 C ATOM 798 CG1 ILE A 55 -8.034 -1.467 7.803 1.00 0.00 C ATOM 799 CG2 ILE A 55 -8.736 -0.841 5.477 1.00 0.00 C ATOM 800 CD1 ILE A 55 -9.131 -2.468 8.089 1.00 0.00 C ATOM 0 HA ILE A 55 -6.459 0.356 6.514 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.400 0.095 7.275 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -7.190 -1.985 7.347 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -7.680 -1.049 8.745 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.495 -1.623 5.512 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -9.087 -0.022 4.849 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -7.815 -1.248 5.061 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.749 -3.249 8.746 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.967 -1.963 8.573 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -9.469 -2.914 7.154 1.00 0.00 H new ATOM 812 N GLY A 56 -7.298 1.849 4.682 1.00 0.00 N ATOM 813 CA GLY A 56 -7.650 2.844 3.686 1.00 0.00 C ATOM 814 C GLY A 56 -7.299 2.404 2.278 1.00 0.00 C ATOM 815 O GLY A 56 -7.334 1.214 1.965 1.00 0.00 O ATOM 0 H GLY A 56 -6.618 1.154 4.372 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.719 3.049 3.744 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -7.134 3.777 3.911 1.00 0.00 H new ATOM 819 N VAL A 57 -6.961 3.366 1.426 1.00 0.00 N ATOM 820 CA VAL A 57 -6.603 3.072 0.043 1.00 0.00 C ATOM 821 C VAL A 57 -5.564 4.059 -0.477 1.00 0.00 C ATOM 822 O VAL A 57 -5.520 5.213 -0.051 1.00 0.00 O ATOM 823 CB VAL A 57 -7.838 3.111 -0.876 1.00 0.00 C ATOM 824 CG1 VAL A 57 -8.813 2.004 -0.508 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.512 4.473 -0.805 1.00 0.00 C ATOM 0 H VAL A 57 -6.927 4.356 1.669 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.182 2.067 0.031 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.511 2.947 -1.903 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.679 2.048 -1.168 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.323 1.037 -0.616 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.137 2.133 0.525 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.383 4.483 -1.461 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -8.827 4.670 0.220 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.810 5.244 -1.123 1.00 0.00 H new ATOM 835 N PHE A 58 -4.728 3.597 -1.402 1.00 0.00 N ATOM 836 CA PHE A 58 -3.688 4.439 -1.981 1.00 0.00 C ATOM 837 C PHE A 58 -3.600 4.234 -3.490 1.00 0.00 C ATOM 838 O PHE A 58 -4.042 3.220 -4.031 1.00 0.00 O ATOM 839 CB PHE A 58 -2.336 4.133 -1.334 1.00 0.00 C ATOM 840 CG PHE A 58 -2.161 2.688 -0.964 1.00 0.00 C ATOM 841 CD1 PHE A 58 -2.983 2.097 -0.018 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.176 1.920 -1.563 1.00 0.00 C ATOM 843 CE1 PHE A 58 -2.824 0.768 0.324 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.012 0.590 -1.225 1.00 0.00 C ATOM 845 CZ PHE A 58 -1.838 0.013 -0.280 1.00 0.00 C ATOM 0 H PHE A 58 -4.751 2.644 -1.766 1.00 0.00 H new ATOM 0 HA PHE A 58 -3.948 5.480 -1.788 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.540 4.423 -2.020 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.224 4.745 -0.439 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.757 2.682 0.457 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.528 2.366 -2.303 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.471 0.320 1.064 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.239 0.003 -1.699 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.713 -1.026 -0.014 1.00 0.00 H new ATOM 855 N PRO A 59 -3.017 5.220 -4.188 1.00 0.00 N ATOM 856 CA PRO A 59 -2.858 5.172 -5.644 1.00 0.00 C ATOM 857 C PRO A 59 -1.837 4.127 -6.081 1.00 0.00 C ATOM 858 O PRO A 59 -1.644 3.895 -7.275 1.00 0.00 O ATOM 859 CB PRO A 59 -2.365 6.579 -5.994 1.00 0.00 C ATOM 860 CG PRO A 59 -1.706 7.069 -4.751 1.00 0.00 C ATOM 861 CD PRO A 59 -2.469 6.458 -3.609 1.00 0.00 C ATOM 0 HA PRO A 59 -3.784 4.893 -6.146 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -1.666 6.557 -6.830 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.191 7.227 -6.286 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -0.657 6.773 -4.723 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.731 8.157 -4.699 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -1.820 6.251 -2.758 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.259 7.120 -3.254 1.00 0.00 H new ATOM 869 N SER A 60 -1.186 3.498 -5.108 1.00 0.00 N ATOM 870 CA SER A 60 -0.183 2.480 -5.392 1.00 0.00 C ATOM 871 C SER A 60 0.886 3.019 -6.339 1.00 0.00 C ATOM 872 O SER A 60 1.509 2.264 -7.085 1.00 0.00 O ATOM 873 CB SER A 60 -0.841 1.241 -6.002 1.00 0.00 C ATOM 874 OG SER A 60 0.129 0.275 -6.368 1.00 0.00 O ATOM 0 H SER A 60 -1.336 3.676 -4.115 1.00 0.00 H new ATOM 0 HA SER A 60 0.294 2.204 -4.452 1.00 0.00 H new ATOM 0 HB2 SER A 60 -1.539 0.807 -5.286 1.00 0.00 H new ATOM 0 HB3 SER A 60 -1.421 1.528 -6.879 1.00 0.00 H new ATOM 0 HG SER A 60 -0.246 -0.624 -6.255 1.00 0.00 H new ATOM 880 N VAL A 61 1.092 4.332 -6.302 1.00 0.00 N ATOM 881 CA VAL A 61 2.085 4.974 -7.155 1.00 0.00 C ATOM 882 C VAL A 61 3.189 5.618 -6.324 1.00 0.00 C ATOM 883 O VAL A 61 4.335 5.715 -6.763 1.00 0.00 O ATOM 884 CB VAL A 61 1.443 6.047 -8.054 1.00 0.00 C ATOM 885 CG1 VAL A 61 0.245 5.474 -8.797 1.00 0.00 C ATOM 886 CG2 VAL A 61 1.039 7.260 -7.231 1.00 0.00 C ATOM 0 H VAL A 61 0.584 4.971 -5.691 1.00 0.00 H new ATOM 0 HA VAL A 61 2.515 4.194 -7.783 1.00 0.00 H new ATOM 0 HB VAL A 61 2.180 6.366 -8.791 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.196 6.246 -9.427 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.568 4.639 -9.419 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.496 5.126 -8.078 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.587 8.008 -7.883 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.319 6.960 -6.470 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.921 7.683 -6.750 1.00 0.00 H new ATOM 896 N LEU A 62 2.836 6.057 -5.120 1.00 0.00 N ATOM 897 CA LEU A 62 3.798 6.692 -4.225 1.00 0.00 C ATOM 898 C LEU A 62 4.554 5.648 -3.410 1.00 0.00 C ATOM 899 O LEU A 62 5.290 5.984 -2.481 1.00 0.00 O ATOM 900 CB LEU A 62 3.085 7.668 -3.289 1.00 0.00 C ATOM 901 CG LEU A 62 2.308 8.800 -3.964 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.530 9.602 -2.932 1.00 0.00 C ATOM 903 CD2 LEU A 62 3.252 9.703 -4.743 1.00 0.00 C ATOM 0 H LEU A 62 1.892 5.985 -4.741 1.00 0.00 H new ATOM 0 HA LEU A 62 4.517 7.241 -4.834 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.394 7.102 -2.665 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.827 8.110 -2.624 1.00 0.00 H new ATOM 0 HG LEU A 62 1.597 8.361 -4.664 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.983 10.403 -3.430 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.826 8.948 -2.418 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.222 10.031 -2.208 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.682 10.503 -5.217 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.987 10.134 -4.063 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.764 9.120 -5.508 1.00 0.00 H new ATOM 915 N VAL A 63 4.371 4.380 -3.765 1.00 0.00 N ATOM 916 CA VAL A 63 5.038 3.287 -3.068 1.00 0.00 C ATOM 917 C VAL A 63 5.946 2.506 -4.013 1.00 0.00 C ATOM 918 O VAL A 63 5.856 2.647 -5.232 1.00 0.00 O ATOM 919 CB VAL A 63 4.020 2.320 -2.436 1.00 0.00 C ATOM 920 CG1 VAL A 63 3.149 3.048 -1.424 1.00 0.00 C ATOM 921 CG2 VAL A 63 3.168 1.665 -3.512 1.00 0.00 C ATOM 0 H VAL A 63 3.766 4.085 -4.531 1.00 0.00 H new ATOM 0 HA VAL A 63 5.640 3.736 -2.278 1.00 0.00 H new ATOM 0 HB VAL A 63 4.567 1.536 -1.911 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.436 2.349 -0.988 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.777 3.464 -0.636 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.609 3.854 -1.921 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.454 0.985 -3.047 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.629 2.433 -4.067 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.809 1.107 -4.194 1.00 0.00 H new ATOM 931 N GLU A 64 6.819 1.683 -3.441 1.00 0.00 N ATOM 932 CA GLU A 64 7.743 0.880 -4.233 1.00 0.00 C ATOM 933 C GLU A 64 7.788 -0.558 -3.723 1.00 0.00 C ATOM 934 O GLU A 64 7.880 -0.798 -2.520 1.00 0.00 O ATOM 935 CB GLU A 64 9.145 1.491 -4.195 1.00 0.00 C ATOM 936 CG GLU A 64 10.218 0.589 -4.783 1.00 0.00 C ATOM 937 CD GLU A 64 10.097 0.443 -6.287 1.00 0.00 C ATOM 938 OE1 GLU A 64 9.629 1.400 -6.940 1.00 0.00 O ATOM 939 OE2 GLU A 64 10.469 -0.626 -6.813 1.00 0.00 O ATOM 0 H GLU A 64 6.906 1.555 -2.433 1.00 0.00 H new ATOM 0 HA GLU A 64 7.387 0.871 -5.263 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.136 2.434 -4.741 1.00 0.00 H new ATOM 0 HB3 GLU A 64 9.403 1.723 -3.162 1.00 0.00 H new ATOM 0 HG2 GLU A 64 11.201 0.993 -4.539 1.00 0.00 H new ATOM 0 HG3 GLU A 64 10.154 -0.396 -4.320 1.00 0.00 H new ATOM 946 N GLU A 65 7.722 -1.510 -4.649 1.00 0.00 N ATOM 947 CA GLU A 65 7.754 -2.923 -4.294 1.00 0.00 C ATOM 948 C GLU A 65 9.024 -3.260 -3.516 1.00 0.00 C ATOM 949 O GLU A 65 10.077 -2.660 -3.734 1.00 0.00 O ATOM 950 CB GLU A 65 7.668 -3.790 -5.552 1.00 0.00 C ATOM 951 CG GLU A 65 6.295 -3.784 -6.203 1.00 0.00 C ATOM 952 CD GLU A 65 6.243 -4.627 -7.462 1.00 0.00 C ATOM 953 OE1 GLU A 65 6.710 -4.149 -8.517 1.00 0.00 O ATOM 954 OE2 GLU A 65 5.733 -5.765 -7.392 1.00 0.00 O ATOM 0 H GLU A 65 7.646 -1.328 -5.650 1.00 0.00 H new ATOM 0 HA GLU A 65 6.893 -3.131 -3.659 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.405 -3.440 -6.275 1.00 0.00 H new ATOM 0 HB3 GLU A 65 7.935 -4.815 -5.295 1.00 0.00 H new ATOM 0 HG2 GLU A 65 5.558 -4.155 -5.491 1.00 0.00 H new ATOM 0 HG3 GLU A 65 6.016 -2.758 -6.445 1.00 0.00 H new ATOM 961 N LEU A 66 8.916 -4.224 -2.609 1.00 0.00 N ATOM 962 CA LEU A 66 10.054 -4.642 -1.798 1.00 0.00 C ATOM 963 C LEU A 66 10.263 -6.150 -1.888 1.00 0.00 C ATOM 964 O LEU A 66 10.290 -6.845 -0.872 1.00 0.00 O ATOM 965 CB LEU A 66 9.844 -4.231 -0.339 1.00 0.00 C ATOM 966 CG LEU A 66 9.312 -2.816 -0.110 1.00 0.00 C ATOM 967 CD1 LEU A 66 8.489 -2.755 1.167 1.00 0.00 C ATOM 968 CD2 LEU A 66 10.460 -1.818 -0.056 1.00 0.00 C ATOM 0 H LEU A 66 8.052 -4.731 -2.417 1.00 0.00 H new ATOM 0 HA LEU A 66 10.945 -4.147 -2.184 1.00 0.00 H new ATOM 0 HB2 LEU A 66 9.152 -4.937 0.120 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.794 -4.330 0.186 1.00 0.00 H new ATOM 0 HG LEU A 66 8.665 -2.551 -0.947 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.119 -1.740 1.313 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.646 -3.441 1.089 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.112 -3.040 2.015 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.064 -0.816 0.108 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.132 -2.080 0.761 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.008 -1.842 -0.998 1.00 0.00 H new