USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 8 CYS SG : rot 114:sc= -2.08! USER MOD Set 1.2: A 11 CYS SG : rot -54:sc= 0.701 USER MOD Set 1.3: A 13 SER OG : rot 97:sc= 1.04 USER MOD Set 1.4: A 27 CYS SG : rot 132:sc= 1.48 USER MOD Set 1.5: A 30 CYS SG : rot -53:sc= -0.0687 USER MOD Single : A 18 TYR OH : rot 68:sc= 0.16 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 7 0.205 -7.899 -6.753 1.00 0.00 N ATOM 112 CA VAL A 7 1.487 -8.515 -6.460 1.00 0.00 C ATOM 113 C VAL A 7 2.598 -7.455 -6.453 1.00 0.00 C ATOM 114 O VAL A 7 2.325 -6.273 -6.656 1.00 0.00 O ATOM 115 CB VAL A 7 1.776 -9.662 -7.454 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.778 -10.805 -7.333 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.852 -9.154 -8.885 1.00 0.00 C ATOM 0 HA VAL A 7 1.454 -8.956 -5.464 1.00 0.00 H new ATOM 0 HB VAL A 7 2.753 -10.063 -7.185 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.027 -11.584 -8.054 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.818 -11.218 -6.325 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.227 -10.433 -7.534 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.057 -9.988 -9.557 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.903 -8.692 -9.158 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.651 -8.417 -8.968 1.00 0.00 H new ATOM 127 N CYS A 8 3.829 -7.945 -6.579 1.00 0.00 N ATOM 128 CA CYS A 8 4.961 -7.127 -6.974 1.00 0.00 C ATOM 129 C CYS A 8 5.182 -7.260 -8.504 1.00 0.00 C ATOM 130 O CYS A 8 5.924 -8.147 -8.960 1.00 0.00 O ATOM 131 CB CYS A 8 6.225 -7.506 -6.219 1.00 0.00 C ATOM 132 SG CYS A 8 7.582 -6.315 -6.372 1.00 0.00 S ATOM 0 H CYS A 8 4.065 -8.923 -6.409 1.00 0.00 H new ATOM 0 HA CYS A 8 4.737 -6.090 -6.723 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.980 -7.624 -5.163 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.569 -8.476 -6.577 1.00 0.00 H new ATOM 0 HG CYS A 8 7.814 -5.771 -5.214 1.00 0.00 H new ATOM 137 N PRO A 9 4.898 -6.128 -9.195 1.00 0.00 N ATOM 138 CA PRO A 9 5.251 -5.955 -10.624 1.00 0.00 C ATOM 139 C PRO A 9 6.748 -5.817 -10.880 1.00 0.00 C ATOM 140 O PRO A 9 7.179 -5.645 -12.019 1.00 0.00 O ATOM 141 CB PRO A 9 4.451 -4.760 -11.131 1.00 0.00 C ATOM 142 CG PRO A 9 3.770 -4.107 -9.966 1.00 0.00 C ATOM 143 CD PRO A 9 3.933 -5.058 -8.793 1.00 0.00 C ATOM 0 HA PRO A 9 4.990 -6.858 -11.177 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.109 -4.049 -11.630 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.714 -5.083 -11.866 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.218 -3.138 -9.747 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.716 -3.930 -10.180 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.300 -4.523 -7.917 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.972 -5.494 -8.520 1.00 0.00 H new ATOM 151 N ALA A 10 7.503 -5.702 -9.790 1.00 0.00 N ATOM 152 CA ALA A 10 8.957 -5.658 -9.874 1.00 0.00 C ATOM 153 C ALA A 10 9.528 -7.065 -9.980 1.00 0.00 C ATOM 154 O ALA A 10 9.924 -7.509 -11.056 1.00 0.00 O ATOM 155 CB ALA A 10 9.541 -4.904 -8.686 1.00 0.00 C ATOM 0 H ALA A 10 7.132 -5.638 -8.842 1.00 0.00 H new ATOM 0 HA ALA A 10 9.239 -5.117 -10.777 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.628 -4.882 -8.767 1.00 0.00 H new ATOM 0 HB2 ALA A 10 9.157 -3.884 -8.678 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.256 -5.406 -7.761 1.00 0.00 H new ATOM 161 N CYS A 11 9.504 -7.790 -8.861 1.00 0.00 N ATOM 162 CA CYS A 11 10.283 -9.016 -8.740 1.00 0.00 C ATOM 163 C CYS A 11 9.469 -10.241 -9.137 1.00 0.00 C ATOM 164 O CYS A 11 9.968 -11.370 -9.079 1.00 0.00 O ATOM 165 CB CYS A 11 10.943 -9.145 -7.380 1.00 0.00 C ATOM 166 SG CYS A 11 9.842 -9.308 -5.961 1.00 0.00 S ATOM 0 H CYS A 11 8.958 -7.550 -8.034 1.00 0.00 H new ATOM 0 HA CYS A 11 11.103 -8.954 -9.455 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.602 -10.013 -7.402 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.574 -8.270 -7.223 1.00 0.00 H new ATOM 0 HG CYS A 11 8.987 -8.329 -5.960 1.00 0.00 H new ATOM 171 N GLU A 12 8.164 -10.043 -9.289 1.00 0.00 N ATOM 172 CA GLU A 12 7.198 -11.134 -9.300 1.00 0.00 C ATOM 173 C GLU A 12 7.260 -11.908 -7.982 1.00 0.00 C ATOM 174 O GLU A 12 7.269 -13.140 -7.966 1.00 0.00 O ATOM 175 CB GLU A 12 7.479 -12.011 -10.508 1.00 0.00 C ATOM 176 CG GLU A 12 6.808 -11.598 -11.792 1.00 0.00 C ATOM 177 CD GLU A 12 6.837 -10.140 -12.158 1.00 0.00 C ATOM 178 OE1 GLU A 12 6.687 -9.235 -11.355 1.00 0.00 O ATOM 179 OE2 GLU A 12 6.864 -9.969 -13.396 1.00 0.00 O ATOM 0 H GLU A 12 7.746 -9.120 -9.408 1.00 0.00 H new ATOM 0 HA GLU A 12 6.181 -10.751 -9.385 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.556 -12.033 -10.674 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.172 -13.030 -10.272 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.269 -12.157 -12.606 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.765 -11.910 -11.741 1.00 0.00 H new ATOM 186 N SER A 13 7.054 -11.177 -6.887 1.00 0.00 N ATOM 187 CA SER A 13 6.663 -11.779 -5.615 1.00 0.00 C ATOM 188 C SER A 13 5.254 -11.337 -5.234 1.00 0.00 C ATOM 189 O SER A 13 4.613 -10.579 -5.960 1.00 0.00 O ATOM 190 CB SER A 13 7.661 -11.458 -4.513 1.00 0.00 C ATOM 191 OG SER A 13 8.917 -12.066 -4.755 1.00 0.00 O ATOM 0 H SER A 13 7.152 -10.162 -6.857 1.00 0.00 H new ATOM 0 HA SER A 13 6.663 -12.862 -5.738 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.787 -10.378 -4.439 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.269 -11.800 -3.555 1.00 0.00 H new ATOM 0 HG SER A 13 9.519 -11.417 -5.175 1.00 0.00 H new ATOM 197 N ALA A 14 4.739 -11.939 -4.168 1.00 0.00 N ATOM 198 CA ALA A 14 3.353 -11.744 -3.765 1.00 0.00 C ATOM 199 C ALA A 14 3.241 -11.370 -2.287 1.00 0.00 C ATOM 200 O ALA A 14 2.135 -11.163 -1.781 1.00 0.00 O ATOM 201 CB ALA A 14 2.547 -13.006 -4.055 1.00 0.00 C ATOM 0 H ALA A 14 5.266 -12.570 -3.564 1.00 0.00 H new ATOM 0 HA ALA A 14 2.948 -10.914 -4.344 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.511 -12.854 -3.751 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.584 -13.224 -5.122 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.969 -13.843 -3.499 1.00 0.00 H new ATOM 207 N GLU A 15 4.357 -11.471 -1.581 1.00 0.00 N ATOM 208 CA GLU A 15 4.345 -11.525 -0.121 1.00 0.00 C ATOM 209 C GLU A 15 4.606 -10.134 0.455 1.00 0.00 C ATOM 210 O GLU A 15 5.239 -10.001 1.506 1.00 0.00 O ATOM 211 CB GLU A 15 5.402 -12.528 0.317 1.00 0.00 C ATOM 212 CG GLU A 15 5.149 -13.961 -0.069 1.00 0.00 C ATOM 213 CD GLU A 15 3.827 -14.565 0.312 1.00 0.00 C ATOM 214 OE1 GLU A 15 3.107 -14.124 1.192 1.00 0.00 O ATOM 215 OE2 GLU A 15 3.464 -15.446 -0.497 1.00 0.00 O ATOM 0 H GLU A 15 5.288 -11.518 -1.995 1.00 0.00 H new ATOM 0 HA GLU A 15 3.372 -11.846 0.251 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.361 -12.223 -0.103 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.498 -12.476 1.402 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.254 -14.040 -1.151 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.936 -14.571 0.373 1.00 0.00 H new ATOM 222 N LEU A 16 3.807 -9.177 -0.017 1.00 0.00 N ATOM 223 CA LEU A 16 3.961 -7.788 0.394 1.00 0.00 C ATOM 224 C LEU A 16 3.549 -7.615 1.852 1.00 0.00 C ATOM 225 O LEU A 16 3.205 -8.583 2.529 1.00 0.00 O ATOM 226 CB LEU A 16 3.161 -6.914 -0.585 1.00 0.00 C ATOM 227 CG LEU A 16 3.333 -7.208 -2.066 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.305 -6.456 -2.897 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.744 -6.802 -2.480 1.00 0.00 C ATOM 0 H LEU A 16 3.051 -9.340 -0.681 1.00 0.00 H new ATOM 0 HA LEU A 16 5.003 -7.472 0.351 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.103 -7.011 -0.340 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.434 -5.873 -0.412 1.00 0.00 H new ATOM 0 HG LEU A 16 3.181 -8.273 -2.241 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.452 -6.685 -3.952 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.302 -6.759 -2.596 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.423 -5.384 -2.739 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.885 -7.006 -3.541 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.886 -5.737 -2.294 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.471 -7.372 -1.901 1.00 0.00 H new ATOM 241 N ILE A 17 3.730 -6.398 2.355 1.00 0.00 N ATOM 242 CA ILE A 17 3.626 -6.130 3.783 1.00 0.00 C ATOM 243 C ILE A 17 3.325 -4.656 4.028 1.00 0.00 C ATOM 244 O ILE A 17 3.645 -3.799 3.208 1.00 0.00 O ATOM 245 CB ILE A 17 4.943 -6.588 4.519 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.172 -6.095 3.710 1.00 0.00 C ATOM 247 CG2 ILE A 17 4.985 -8.110 4.774 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.538 -6.434 4.352 1.00 0.00 C ATOM 0 H ILE A 17 3.951 -5.578 1.790 1.00 0.00 H new ATOM 0 HA ILE A 17 2.797 -6.706 4.195 1.00 0.00 H new ATOM 0 HB ILE A 17 4.962 -6.133 5.509 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.134 -6.533 2.713 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.101 -5.014 3.587 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.914 -8.368 5.283 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.138 -8.398 5.396 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.933 -8.640 3.823 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.341 -6.053 3.721 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.601 -5.973 5.338 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.636 -7.515 4.450 1.00 0.00 H new ATOM 260 N TYR A 18 2.681 -4.385 5.158 1.00 0.00 N ATOM 261 CA TYR A 18 2.134 -3.061 5.430 1.00 0.00 C ATOM 262 C TYR A 18 2.975 -2.343 6.479 1.00 0.00 C ATOM 263 O TYR A 18 3.383 -2.932 7.477 1.00 0.00 O ATOM 264 CB TYR A 18 0.659 -3.155 5.877 1.00 0.00 C ATOM 265 CG TYR A 18 -0.189 -1.973 5.469 1.00 0.00 C ATOM 266 CD1 TYR A 18 -0.106 -0.768 6.169 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.127 -2.069 4.437 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.920 0.313 5.851 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.929 -0.986 4.086 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.844 0.195 4.821 1.00 0.00 C ATOM 271 OH TYR A 18 -2.662 1.261 4.568 1.00 0.00 O ATOM 0 H TYR A 18 2.525 -5.066 5.901 1.00 0.00 H new ATOM 0 HA TYR A 18 2.167 -2.481 4.508 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.222 -4.062 5.460 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.626 -3.254 6.962 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.606 -0.674 6.975 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.232 -3.001 3.902 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.834 1.238 6.401 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.611 -1.061 3.252 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.132 2.002 4.208 1.00 0.00 H new ATOM 281 N ASP A 19 3.308 -1.090 6.183 1.00 0.00 N ATOM 282 CA ASP A 19 4.021 -0.242 7.122 1.00 0.00 C ATOM 283 C ASP A 19 3.057 0.812 7.707 1.00 0.00 C ATOM 284 O ASP A 19 2.793 1.857 7.093 1.00 0.00 O ATOM 285 CB ASP A 19 5.281 0.358 6.513 1.00 0.00 C ATOM 286 CG ASP A 19 6.458 0.387 7.471 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.491 1.194 8.412 1.00 0.00 O ATOM 288 OD2 ASP A 19 7.375 -0.433 7.246 1.00 0.00 O ATOM 0 H ASP A 19 3.092 -0.641 5.293 1.00 0.00 H new ATOM 0 HA ASP A 19 4.378 -0.854 7.950 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.556 -0.215 5.628 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.067 1.374 6.181 1.00 0.00 H new ATOM 293 N PRO A 20 2.446 0.458 8.855 1.00 0.00 N ATOM 294 CA PRO A 20 1.312 1.232 9.425 1.00 0.00 C ATOM 295 C PRO A 20 1.657 2.687 9.729 1.00 0.00 C ATOM 296 O PRO A 20 0.783 3.489 10.051 1.00 0.00 O ATOM 297 CB PRO A 20 0.837 0.465 10.652 1.00 0.00 C ATOM 298 CG PRO A 20 1.482 -0.892 10.641 1.00 0.00 C ATOM 299 CD PRO A 20 2.632 -0.792 9.649 1.00 0.00 C ATOM 0 HA PRO A 20 0.511 1.316 8.690 1.00 0.00 H new ATOM 0 HB2 PRO A 20 1.102 1.004 11.562 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.249 0.369 10.643 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.843 -1.162 11.633 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.771 -1.661 10.340 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.587 -0.772 10.173 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.646 -1.662 8.993 1.00 0.00 H new ATOM 307 N GLU A 21 2.952 2.981 9.707 1.00 0.00 N ATOM 308 CA GLU A 21 3.454 4.269 10.170 1.00 0.00 C ATOM 309 C GLU A 21 3.265 5.326 9.082 1.00 0.00 C ATOM 310 O GLU A 21 2.596 6.335 9.301 1.00 0.00 O ATOM 311 CB GLU A 21 4.924 4.096 10.533 1.00 0.00 C ATOM 312 CG GLU A 21 5.217 3.888 11.995 1.00 0.00 C ATOM 313 CD GLU A 21 4.261 3.039 12.786 1.00 0.00 C ATOM 314 OE1 GLU A 21 4.056 1.859 12.561 1.00 0.00 O ATOM 315 OE2 GLU A 21 3.574 3.722 13.576 1.00 0.00 O ATOM 0 H GLU A 21 3.675 2.343 9.373 1.00 0.00 H new ATOM 0 HA GLU A 21 2.903 4.608 11.047 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.318 3.245 9.978 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.469 4.977 10.194 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.208 3.443 12.078 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.267 4.868 12.470 1.00 0.00 H new ATOM 322 N ARG A 22 3.665 4.964 7.868 1.00 0.00 N ATOM 323 CA ARG A 22 3.370 5.763 6.687 1.00 0.00 C ATOM 324 C ARG A 22 2.044 5.330 6.069 1.00 0.00 C ATOM 325 O ARG A 22 1.499 6.016 5.206 1.00 0.00 O ATOM 326 CB ARG A 22 4.487 5.660 5.639 1.00 0.00 C ATOM 327 CG ARG A 22 5.706 6.527 5.924 1.00 0.00 C ATOM 328 CD ARG A 22 6.562 5.939 6.994 1.00 0.00 C ATOM 329 NE ARG A 22 7.602 5.076 6.452 1.00 0.00 N ATOM 330 CZ ARG A 22 8.858 5.481 6.253 1.00 0.00 C ATOM 331 NH1 ARG A 22 9.200 6.762 6.352 1.00 0.00 N ATOM 332 NH2 ARG A 22 9.780 4.588 5.895 1.00 0.00 N ATOM 0 H ARG A 22 4.198 4.116 7.677 1.00 0.00 H new ATOM 0 HA ARG A 22 3.299 6.803 7.007 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.806 4.620 5.568 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.081 5.936 4.666 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.292 6.643 5.012 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.382 7.524 6.224 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.022 6.741 7.571 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.939 5.367 7.682 1.00 0.00 H new ATOM 0 HE ARG A 22 7.359 4.115 6.213 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.495 7.462 6.585 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.167 7.045 6.195 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.522 3.608 5.776 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.744 4.884 5.740 1.00 0.00 H new ATOM 346 N GLY A 23 1.674 4.083 6.349 1.00 0.00 N ATOM 347 CA GLY A 23 0.462 3.498 5.798 1.00 0.00 C ATOM 348 C GLY A 23 0.766 2.765 4.495 1.00 0.00 C ATOM 349 O GLY A 23 -0.108 2.591 3.649 1.00 0.00 O ATOM 0 H GLY A 23 2.202 3.458 6.958 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.026 2.806 6.518 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.277 4.279 5.619 1.00 0.00 H new ATOM 353 N GLU A 24 2.050 2.493 4.288 1.00 0.00 N ATOM 354 CA GLU A 24 2.534 1.968 3.019 1.00 0.00 C ATOM 355 C GLU A 24 2.262 0.464 2.936 1.00 0.00 C ATOM 356 O GLU A 24 2.166 -0.211 3.959 1.00 0.00 O ATOM 357 CB GLU A 24 4.024 2.272 2.922 1.00 0.00 C ATOM 358 CG GLU A 24 4.596 2.313 1.530 1.00 0.00 C ATOM 359 CD GLU A 24 5.105 3.634 1.023 1.00 0.00 C ATOM 360 OE1 GLU A 24 6.154 3.984 1.607 1.00 0.00 O ATOM 361 OE2 GLU A 24 4.485 4.354 0.261 1.00 0.00 O ATOM 0 H GLU A 24 2.778 2.629 4.989 1.00 0.00 H new ATOM 0 HA GLU A 24 2.015 2.437 2.183 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.211 3.234 3.400 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.567 1.521 3.495 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.416 1.597 1.483 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.827 1.963 0.841 1.00 0.00 H new ATOM 368 N ILE A 25 2.354 -0.062 1.719 1.00 0.00 N ATOM 369 CA ILE A 25 2.431 -1.499 1.501 1.00 0.00 C ATOM 370 C ILE A 25 3.590 -1.822 0.555 1.00 0.00 C ATOM 371 O ILE A 25 3.665 -1.272 -0.543 1.00 0.00 O ATOM 372 CB ILE A 25 1.068 -2.059 0.951 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.115 -1.366 1.674 1.00 0.00 C ATOM 374 CG2 ILE A 25 0.979 -3.600 1.038 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.618 -0.076 0.979 1.00 0.00 C ATOM 0 H ILE A 25 2.377 0.492 0.863 1.00 0.00 H new ATOM 0 HA ILE A 25 2.620 -1.990 2.456 1.00 0.00 H new ATOM 0 HB ILE A 25 1.012 -1.823 -0.112 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.943 -2.071 1.749 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.189 -1.122 2.692 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.018 -3.932 0.645 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.784 -4.045 0.452 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.073 -3.912 2.078 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.446 0.345 1.549 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.194 0.650 0.928 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.956 -0.314 -0.030 1.00 0.00 H new ATOM 387 N VAL A 26 4.595 -2.494 1.107 1.00 0.00 N ATOM 388 CA VAL A 26 5.866 -2.679 0.426 1.00 0.00 C ATOM 389 C VAL A 26 6.080 -4.160 0.102 1.00 0.00 C ATOM 390 O VAL A 26 5.460 -5.027 0.716 1.00 0.00 O ATOM 391 CB VAL A 26 7.025 -2.065 1.236 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.300 -1.917 0.413 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.634 -0.740 1.869 1.00 0.00 C ATOM 0 H VAL A 26 4.550 -2.922 2.032 1.00 0.00 H new ATOM 0 HA VAL A 26 5.845 -2.143 -0.523 1.00 0.00 H new ATOM 0 HB VAL A 26 7.239 -2.771 2.038 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.084 -1.480 1.032 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.621 -2.897 0.060 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.108 -1.268 -0.442 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.479 -0.342 2.430 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.351 -0.033 1.089 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.791 -0.893 2.543 1.00 0.00 H new ATOM 403 N CYS A 27 7.204 -4.415 -0.571 1.00 0.00 N ATOM 404 CA CYS A 27 7.585 -5.777 -0.924 1.00 0.00 C ATOM 405 C CYS A 27 8.448 -6.385 0.184 1.00 0.00 C ATOM 406 O CYS A 27 9.626 -6.030 0.309 1.00 0.00 O ATOM 407 CB CYS A 27 8.296 -5.812 -2.271 1.00 0.00 C ATOM 408 SG CYS A 27 8.485 -7.464 -2.986 1.00 0.00 S ATOM 0 H CYS A 27 7.861 -3.698 -0.879 1.00 0.00 H new ATOM 0 HA CYS A 27 6.682 -6.380 -1.020 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.744 -5.188 -2.974 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.284 -5.366 -2.156 1.00 0.00 H new ATOM 0 HG CYS A 27 8.120 -7.441 -4.233 1.00 0.00 H new ATOM 413 N ALA A 28 8.005 -7.553 0.651 1.00 0.00 N ATOM 414 CA ALA A 28 8.746 -8.314 1.642 1.00 0.00 C ATOM 415 C ALA A 28 9.939 -9.033 1.026 1.00 0.00 C ATOM 416 O ALA A 28 10.723 -9.670 1.733 1.00 0.00 O ATOM 417 CB ALA A 28 7.817 -9.304 2.346 1.00 0.00 C ATOM 0 H ALA A 28 7.132 -7.989 0.354 1.00 0.00 H new ATOM 0 HA ALA A 28 9.139 -7.613 2.379 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.382 -9.870 3.087 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.013 -8.759 2.841 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.393 -9.990 1.612 1.00 0.00 H new ATOM 423 N LYS A 29 10.187 -8.736 -0.245 1.00 0.00 N ATOM 424 CA LYS A 29 11.313 -9.309 -0.967 1.00 0.00 C ATOM 425 C LYS A 29 12.308 -8.222 -1.354 1.00 0.00 C ATOM 426 O LYS A 29 13.371 -8.093 -0.748 1.00 0.00 O ATOM 427 CB LYS A 29 10.864 -10.049 -2.228 1.00 0.00 C ATOM 428 CG LYS A 29 11.493 -11.433 -2.391 1.00 0.00 C ATOM 429 CD LYS A 29 12.737 -11.423 -3.261 1.00 0.00 C ATOM 430 CE LYS A 29 13.919 -12.060 -2.659 1.00 0.00 C ATOM 431 NZ LYS A 29 15.037 -12.158 -3.631 1.00 0.00 N ATOM 0 H LYS A 29 9.617 -8.096 -0.799 1.00 0.00 H new ATOM 0 HA LYS A 29 11.789 -10.026 -0.298 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.779 -10.154 -2.209 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.111 -9.443 -3.100 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.748 -11.828 -1.407 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.758 -12.111 -2.826 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.510 -11.927 -4.200 1.00 0.00 H new ATOM 0 HD3 LYS A 29 12.984 -10.390 -3.505 1.00 0.00 H new ATOM 0 HE2 LYS A 29 14.240 -11.486 -1.790 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.656 -13.056 -2.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 15.854 -12.611 -3.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 14.737 -12.726 -4.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 15.304 -11.205 -3.951 1.00 0.00 H new ATOM 445 N CYS A 30 11.880 -7.343 -2.264 1.00 0.00 N ATOM 446 CA CYS A 30 12.813 -6.428 -2.910 1.00 0.00 C ATOM 447 C CYS A 30 12.890 -5.096 -2.172 1.00 0.00 C ATOM 448 O CYS A 30 13.658 -4.211 -2.565 1.00 0.00 O ATOM 449 CB CYS A 30 12.546 -6.286 -4.394 1.00 0.00 C ATOM 450 SG CYS A 30 10.992 -5.509 -4.877 1.00 0.00 S ATOM 0 H CYS A 30 10.910 -7.249 -2.564 1.00 0.00 H new ATOM 0 HA CYS A 30 13.807 -6.869 -2.842 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.362 -5.711 -4.831 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.581 -7.280 -4.841 1.00 0.00 H new ATOM 0 HG CYS A 30 10.002 -6.119 -4.295 1.00 0.00 H new ATOM 455 N GLY A 31 11.844 -4.838 -1.378 1.00 0.00 N ATOM 456 CA GLY A 31 11.774 -3.602 -0.610 1.00 0.00 C ATOM 457 C GLY A 31 10.873 -2.572 -1.283 1.00 0.00 C ATOM 458 O GLY A 31 10.787 -1.428 -0.824 1.00 0.00 O ATOM 0 H GLY A 31 11.047 -5.463 -1.255 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.399 -3.816 0.391 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.776 -3.189 -0.493 1.00 0.00 H new ATOM 462 N TYR A 32 10.508 -2.881 -2.529 1.00 0.00 N ATOM 463 CA TYR A 32 9.780 -1.941 -3.368 1.00 0.00 C ATOM 464 C TYR A 32 8.361 -1.750 -2.842 1.00 0.00 C ATOM 465 O TYR A 32 7.659 -2.715 -2.554 1.00 0.00 O ATOM 466 CB TYR A 32 9.761 -2.394 -4.842 1.00 0.00 C ATOM 467 CG TYR A 32 9.032 -1.447 -5.770 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.441 -0.120 -5.925 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.877 -1.860 -6.435 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.739 0.762 -6.744 1.00 0.00 C ATOM 471 CE2 TYR A 32 7.169 -0.994 -7.262 1.00 0.00 C ATOM 472 CZ TYR A 32 7.613 0.310 -7.429 1.00 0.00 C ATOM 473 OH TYR A 32 6.928 1.114 -8.297 1.00 0.00 O ATOM 0 H TYR A 32 10.707 -3.777 -2.975 1.00 0.00 H new ATOM 0 HA TYR A 32 10.300 -0.984 -3.328 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.788 -2.507 -5.189 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.294 -3.377 -4.903 1.00 0.00 H new ATOM 0 HD1 TYR A 32 10.318 0.229 -5.400 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.525 -2.873 -6.305 1.00 0.00 H new ATOM 0 HE1 TYR A 32 9.065 1.787 -6.847 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.279 -1.334 -7.771 1.00 0.00 H new ATOM 0 HH TYR A 32 6.173 0.617 -8.677 1.00 0.00 H new ATOM 483 N VAL A 33 7.961 -0.486 -2.729 1.00 0.00 N ATOM 484 CA VAL A 33 6.600 -0.150 -2.344 1.00 0.00 C ATOM 485 C VAL A 33 5.608 -0.686 -3.375 1.00 0.00 C ATOM 486 O VAL A 33 5.963 -0.934 -4.525 1.00 0.00 O ATOM 487 CB VAL A 33 6.449 1.362 -2.084 1.00 0.00 C ATOM 488 CG1 VAL A 33 5.037 1.742 -1.646 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.476 1.868 -1.084 1.00 0.00 C ATOM 0 H VAL A 33 8.563 0.320 -2.899 1.00 0.00 H new ATOM 0 HA VAL A 33 6.368 -0.639 -1.398 1.00 0.00 H new ATOM 0 HB VAL A 33 6.635 1.853 -3.039 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.986 2.817 -1.476 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.327 1.463 -2.425 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.788 1.217 -0.724 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.336 2.938 -0.928 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.350 1.344 -0.137 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.479 1.686 -1.469 1.00 0.00 H new ATOM 499 N ILE A 34 4.334 -0.592 -3.014 1.00 0.00 N ATOM 500 CA ILE A 34 3.253 -1.065 -3.874 1.00 0.00 C ATOM 501 C ILE A 34 2.224 0.055 -4.043 1.00 0.00 C ATOM 502 O ILE A 34 2.271 0.804 -5.018 1.00 0.00 O ATOM 503 CB ILE A 34 2.629 -2.367 -3.245 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.668 -3.518 -3.347 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.261 -2.760 -3.830 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.824 -4.116 -4.765 1.00 0.00 C ATOM 0 H ILE A 34 4.022 -0.192 -2.129 1.00 0.00 H new ATOM 0 HA ILE A 34 3.624 -1.324 -4.866 1.00 0.00 H new ATOM 0 HB ILE A 34 2.411 -2.157 -2.198 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.637 -3.146 -3.014 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.379 -4.314 -2.660 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.903 -3.666 -3.342 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.548 -1.952 -3.663 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.361 -2.940 -4.900 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.568 -4.912 -4.744 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.868 -4.522 -5.096 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.146 -3.336 -5.455 1.00 0.00 H new ATOM 518 N GLU A 35 1.465 0.285 -2.978 1.00 0.00 N ATOM 519 CA GLU A 35 0.622 1.471 -2.873 1.00 0.00 C ATOM 520 C GLU A 35 0.894 2.191 -1.553 1.00 0.00 C ATOM 521 O GLU A 35 1.694 1.738 -0.740 1.00 0.00 O ATOM 522 CB GLU A 35 -0.830 1.023 -2.980 1.00 0.00 C ATOM 523 CG GLU A 35 -1.428 1.059 -4.360 1.00 0.00 C ATOM 524 CD GLU A 35 -2.007 -0.218 -4.904 1.00 0.00 C ATOM 525 OE1 GLU A 35 -1.244 -1.191 -4.723 1.00 0.00 O ATOM 526 OE2 GLU A 35 -3.024 -0.273 -5.572 1.00 0.00 O ATOM 0 H GLU A 35 1.416 -0.337 -2.171 1.00 0.00 H new ATOM 0 HA GLU A 35 0.841 2.177 -3.674 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.905 0.005 -2.599 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.434 1.653 -2.327 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.215 1.813 -4.365 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.657 1.399 -5.051 1.00 0.00 H new