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 110:sc= -1.89! USER MOD Set 1.2: A 11 CYS SG : rot -54:sc= 0.909 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= 1.57 USER MOD Set 1.5: A 30 CYS SG : rot -46:sc= -0.211 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 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 0.228 -7.813 -5.592 1.00 0.00 N ATOM 112 CA VAL A 7 1.530 -8.454 -5.541 1.00 0.00 C ATOM 113 C VAL A 7 2.641 -7.468 -5.887 1.00 0.00 C ATOM 114 O VAL A 7 2.425 -6.261 -5.950 1.00 0.00 O ATOM 115 CB VAL A 7 1.549 -9.738 -6.392 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.395 -10.679 -6.056 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.584 -9.438 -7.881 1.00 0.00 C ATOM 0 HA VAL A 7 1.726 -8.774 -4.518 1.00 0.00 H new ATOM 0 HB VAL A 7 2.475 -10.253 -6.134 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.456 -11.568 -6.684 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.457 -10.971 -5.008 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.553 -10.171 -6.236 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.596 -10.373 -8.440 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.701 -8.862 -8.157 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.480 -8.863 -8.115 1.00 0.00 H new ATOM 127 N CYS A 8 3.821 -8.019 -6.164 1.00 0.00 N ATOM 128 CA CYS A 8 4.943 -7.239 -6.644 1.00 0.00 C ATOM 129 C CYS A 8 5.054 -7.377 -8.186 1.00 0.00 C ATOM 130 O CYS A 8 5.817 -8.221 -8.689 1.00 0.00 O ATOM 131 CB CYS A 8 6.252 -7.646 -5.985 1.00 0.00 C ATOM 132 SG CYS A 8 7.601 -6.458 -6.217 1.00 0.00 S ATOM 0 H CYS A 8 4.019 -9.014 -6.060 1.00 0.00 H new ATOM 0 HA CYS A 8 4.760 -6.198 -6.378 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.082 -7.781 -4.917 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.561 -8.612 -6.383 1.00 0.00 H new ATOM 0 HG CYS A 8 7.863 -5.872 -5.086 1.00 0.00 H new ATOM 137 N PRO A 9 4.641 -6.278 -8.859 1.00 0.00 N ATOM 138 CA PRO A 9 4.917 -6.071 -10.302 1.00 0.00 C ATOM 139 C PRO A 9 6.400 -6.062 -10.653 1.00 0.00 C ATOM 140 O PRO A 9 6.775 -6.150 -11.819 1.00 0.00 O ATOM 141 CB PRO A 9 4.205 -4.780 -10.690 1.00 0.00 C ATOM 142 CG PRO A 9 3.233 -4.431 -9.600 1.00 0.00 C ATOM 143 CD PRO A 9 3.625 -5.281 -8.402 1.00 0.00 C ATOM 0 HA PRO A 9 4.538 -6.915 -10.879 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.927 -3.975 -10.827 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.683 -4.905 -11.639 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.282 -3.369 -9.358 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.209 -4.640 -9.909 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.034 -4.656 -7.608 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.752 -5.787 -7.991 1.00 0.00 H new ATOM 151 N ALA A 10 7.233 -5.957 -9.621 1.00 0.00 N ATOM 152 CA ALA A 10 8.661 -5.742 -9.809 1.00 0.00 C ATOM 153 C ALA A 10 9.391 -7.074 -9.935 1.00 0.00 C ATOM 154 O ALA A 10 9.826 -7.449 -11.026 1.00 0.00 O ATOM 155 CB ALA A 10 9.233 -4.893 -8.682 1.00 0.00 C ATOM 0 H ALA A 10 6.941 -6.018 -8.646 1.00 0.00 H new ATOM 0 HA ALA A 10 8.810 -5.193 -10.739 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.301 -4.746 -8.844 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.732 -3.925 -8.665 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.077 -5.399 -7.730 1.00 0.00 H new ATOM 161 N CYS A 11 9.306 -7.880 -8.874 1.00 0.00 N ATOM 162 CA CYS A 11 10.106 -9.095 -8.797 1.00 0.00 C ATOM 163 C CYS A 11 9.293 -10.330 -9.159 1.00 0.00 C ATOM 164 O CYS A 11 9.813 -11.451 -9.143 1.00 0.00 O ATOM 165 CB CYS A 11 10.837 -9.221 -7.474 1.00 0.00 C ATOM 166 SG CYS A 11 9.816 -9.413 -6.000 1.00 0.00 S ATOM 0 H CYS A 11 8.700 -7.714 -8.070 1.00 0.00 H new ATOM 0 HA CYS A 11 10.887 -9.017 -9.553 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.509 -10.077 -7.537 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.460 -8.336 -7.344 1.00 0.00 H new ATOM 0 HG CYS A 11 8.954 -8.442 -5.940 1.00 0.00 H new ATOM 171 N GLU A 12 7.979 -10.152 -9.250 1.00 0.00 N ATOM 172 CA GLU A 12 7.031 -11.259 -9.213 1.00 0.00 C ATOM 173 C GLU A 12 7.166 -12.027 -7.899 1.00 0.00 C ATOM 174 O GLU A 12 7.267 -13.254 -7.881 1.00 0.00 O ATOM 175 CB GLU A 12 7.267 -12.133 -10.434 1.00 0.00 C ATOM 176 CG GLU A 12 7.461 -11.404 -11.738 1.00 0.00 C ATOM 177 CD GLU A 12 6.331 -11.432 -12.727 1.00 0.00 C ATOM 178 OE1 GLU A 12 5.246 -11.942 -12.507 1.00 0.00 O ATOM 179 OE2 GLU A 12 6.576 -10.738 -13.739 1.00 0.00 O ATOM 0 H GLU A 12 7.542 -9.236 -9.351 1.00 0.00 H new ATOM 0 HA GLU A 12 6.005 -10.894 -9.249 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.147 -12.750 -10.251 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.420 -12.810 -10.541 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.682 -10.361 -11.510 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.344 -11.817 -12.225 1.00 0.00 H new ATOM 186 N SER A 13 6.977 -11.305 -6.796 1.00 0.00 N ATOM 187 CA SER A 13 6.665 -11.922 -5.510 1.00 0.00 C ATOM 188 C SER A 13 5.254 -11.544 -5.073 1.00 0.00 C ATOM 189 O SER A 13 4.679 -10.576 -5.567 1.00 0.00 O ATOM 190 CB SER A 13 7.692 -11.555 -4.449 1.00 0.00 C ATOM 191 OG SER A 13 8.949 -12.152 -4.712 1.00 0.00 O ATOM 0 H SER A 13 7.035 -10.287 -6.768 1.00 0.00 H new ATOM 0 HA SER A 13 6.709 -13.004 -5.632 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.804 -10.472 -4.410 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.335 -11.874 -3.470 1.00 0.00 H new ATOM 0 HG SER A 13 9.526 -11.509 -5.175 1.00 0.00 H new ATOM 197 N ALA A 14 4.808 -12.185 -3.996 1.00 0.00 N ATOM 198 CA ALA A 14 3.476 -11.942 -3.458 1.00 0.00 C ATOM 199 C ALA A 14 3.493 -11.821 -1.936 1.00 0.00 C ATOM 200 O ALA A 14 2.506 -11.406 -1.327 1.00 0.00 O ATOM 201 CB ALA A 14 2.532 -13.058 -3.894 1.00 0.00 C ATOM 0 H ALA A 14 5.351 -12.877 -3.480 1.00 0.00 H new ATOM 0 HA ALA A 14 3.120 -10.991 -3.855 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.537 -12.872 -3.489 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.481 -13.087 -4.982 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.902 -14.014 -3.522 1.00 0.00 H new ATOM 207 N GLU A 15 4.626 -12.170 -1.345 1.00 0.00 N ATOM 208 CA GLU A 15 4.878 -11.872 0.063 1.00 0.00 C ATOM 209 C GLU A 15 5.080 -10.371 0.252 1.00 0.00 C ATOM 210 O GLU A 15 6.209 -9.882 0.239 1.00 0.00 O ATOM 211 CB GLU A 15 6.103 -12.667 0.496 1.00 0.00 C ATOM 212 CG GLU A 15 6.084 -14.135 0.165 1.00 0.00 C ATOM 213 CD GLU A 15 6.322 -14.532 -1.265 1.00 0.00 C ATOM 214 OE1 GLU A 15 7.106 -13.963 -2.006 1.00 0.00 O ATOM 215 OE2 GLU A 15 5.495 -15.384 -1.658 1.00 0.00 O ATOM 0 H GLU A 15 5.387 -12.660 -1.815 1.00 0.00 H new ATOM 0 HA GLU A 15 4.027 -12.159 0.681 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.984 -12.221 0.033 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.220 -12.559 1.574 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.838 -14.627 0.780 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.116 -14.534 0.467 1.00 0.00 H new ATOM 222 N LEU A 16 3.973 -9.637 0.153 1.00 0.00 N ATOM 223 CA LEU A 16 3.991 -8.202 0.403 1.00 0.00 C ATOM 224 C LEU A 16 3.787 -7.920 1.889 1.00 0.00 C ATOM 225 O LEU A 16 3.768 -8.836 2.707 1.00 0.00 O ATOM 226 CB LEU A 16 2.936 -7.551 -0.504 1.00 0.00 C ATOM 227 CG LEU A 16 3.114 -7.725 -2.003 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.046 -6.963 -2.774 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.501 -7.222 -2.389 1.00 0.00 C ATOM 0 H LEU A 16 3.058 -10.012 -0.097 1.00 0.00 H new ATOM 0 HA LEU A 16 4.959 -7.765 0.157 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.960 -7.951 -0.230 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.915 -6.483 -0.287 1.00 0.00 H new ATOM 0 HG LEU A 16 3.013 -8.780 -2.256 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.198 -7.106 -3.844 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.060 -7.335 -2.495 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.113 -5.901 -2.536 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.645 -7.340 -3.463 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.593 -6.169 -2.124 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.258 -7.797 -1.856 1.00 0.00 H new ATOM 241 N ILE A 17 3.858 -6.636 2.234 1.00 0.00 N ATOM 242 CA ILE A 17 3.635 -6.202 3.605 1.00 0.00 C ATOM 243 C ILE A 17 2.922 -4.854 3.628 1.00 0.00 C ATOM 244 O ILE A 17 2.505 -4.344 2.589 1.00 0.00 O ATOM 245 CB ILE A 17 5.002 -6.153 4.391 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.070 -5.458 3.505 1.00 0.00 C ATOM 247 CG2 ILE A 17 5.462 -7.545 4.874 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.503 -5.487 4.089 1.00 0.00 C ATOM 0 H ILE A 17 4.068 -5.881 1.581 1.00 0.00 H new ATOM 0 HA ILE A 17 2.989 -6.923 4.106 1.00 0.00 H new ATOM 0 HB ILE A 17 4.858 -5.570 5.300 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.080 -5.937 2.526 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.775 -4.420 3.349 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.407 -7.451 5.408 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.709 -7.966 5.540 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.595 -8.203 4.015 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.185 -4.980 3.406 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.513 -4.981 5.054 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.822 -6.521 4.219 1.00 0.00 H new ATOM 260 N TYR A 18 2.600 -4.406 4.839 1.00 0.00 N ATOM 261 CA TYR A 18 1.960 -3.112 5.028 1.00 0.00 C ATOM 262 C TYR A 18 2.567 -2.391 6.229 1.00 0.00 C ATOM 263 O TYR A 18 3.062 -3.029 7.159 1.00 0.00 O ATOM 264 CB TYR A 18 0.433 -3.266 5.194 1.00 0.00 C ATOM 265 CG TYR A 18 -0.299 -1.970 5.451 1.00 0.00 C ATOM 266 CD1 TYR A 18 0.014 -0.803 4.750 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.274 -1.896 6.446 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.645 0.397 5.010 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.950 -0.709 6.711 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.627 0.438 5.998 1.00 0.00 C ATOM 271 OH TYR A 18 -2.273 1.598 6.324 1.00 0.00 O ATOM 0 H TYR A 18 2.773 -4.921 5.702 1.00 0.00 H new ATOM 0 HA TYR A 18 2.137 -2.510 4.137 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.026 -3.727 4.294 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.236 -3.950 6.019 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.782 -0.831 3.991 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.509 -2.778 7.023 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.397 1.287 4.451 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.721 -0.680 7.467 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.924 1.421 7.035 1.00 0.00 H new ATOM 281 N ASP A 19 2.713 -1.077 6.089 1.00 0.00 N ATOM 282 CA ASP A 19 3.511 -0.283 7.008 1.00 0.00 C ATOM 283 C ASP A 19 2.616 0.763 7.706 1.00 0.00 C ATOM 284 O ASP A 19 2.434 1.888 7.219 1.00 0.00 O ATOM 285 CB ASP A 19 4.737 0.317 6.334 1.00 0.00 C ATOM 286 CG ASP A 19 5.924 0.474 7.267 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.414 -0.510 7.839 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.412 1.622 7.352 1.00 0.00 O ATOM 0 H ASP A 19 2.282 -0.538 5.338 1.00 0.00 H new ATOM 0 HA ASP A 19 3.913 -0.936 7.782 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.026 -0.315 5.494 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.476 1.292 5.924 1.00 0.00 H new ATOM 293 N PRO A 20 2.030 0.350 8.848 1.00 0.00 N ATOM 294 CA PRO A 20 0.972 1.140 9.528 1.00 0.00 C ATOM 295 C PRO A 20 1.435 2.527 9.969 1.00 0.00 C ATOM 296 O PRO A 20 0.639 3.329 10.456 1.00 0.00 O ATOM 297 CB PRO A 20 0.468 0.288 10.685 1.00 0.00 C ATOM 298 CG PRO A 20 1.338 -0.929 10.800 1.00 0.00 C ATOM 299 CD PRO A 20 2.141 -0.984 9.507 1.00 0.00 C ATOM 0 HA PRO A 20 0.163 1.357 8.830 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.492 0.859 11.613 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.569 -0.003 10.516 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.995 -0.860 11.667 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.737 -1.830 10.927 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.184 -1.223 9.714 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.759 -1.767 8.852 1.00 0.00 H new ATOM 307 N GLU A 21 2.753 2.696 10.002 1.00 0.00 N ATOM 308 CA GLU A 21 3.365 3.896 10.554 1.00 0.00 C ATOM 309 C GLU A 21 3.322 5.027 9.526 1.00 0.00 C ATOM 310 O GLU A 21 2.949 6.154 9.852 1.00 0.00 O ATOM 311 CB GLU A 21 4.796 3.555 10.949 1.00 0.00 C ATOM 312 CG GLU A 21 4.966 2.320 11.792 1.00 0.00 C ATOM 313 CD GLU A 21 6.236 1.532 11.628 1.00 0.00 C ATOM 314 OE1 GLU A 21 7.240 2.273 11.556 1.00 0.00 O ATOM 315 OE2 GLU A 21 6.300 0.318 11.722 1.00 0.00 O ATOM 0 H GLU A 21 3.421 2.010 9.650 1.00 0.00 H new ATOM 0 HA GLU A 21 2.820 4.239 11.434 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.385 3.435 10.040 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.215 4.403 11.491 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.887 2.615 12.838 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.129 1.654 11.584 1.00 0.00 H new ATOM 322 N ARG A 22 3.418 4.633 8.258 1.00 0.00 N ATOM 323 CA ARG A 22 3.383 5.586 7.159 1.00 0.00 C ATOM 324 C ARG A 22 2.122 5.387 6.322 1.00 0.00 C ATOM 325 O ARG A 22 1.793 6.216 5.475 1.00 0.00 O ATOM 326 CB ARG A 22 4.622 5.466 6.262 1.00 0.00 C ATOM 327 CG ARG A 22 5.939 5.334 7.015 1.00 0.00 C ATOM 328 CD ARG A 22 6.964 4.610 6.209 1.00 0.00 C ATOM 329 NE ARG A 22 8.171 4.338 6.975 1.00 0.00 N ATOM 330 CZ ARG A 22 8.936 5.296 7.501 1.00 0.00 C ATOM 331 NH1 ARG A 22 8.753 6.577 7.197 1.00 0.00 N ATOM 332 NH2 ARG A 22 9.940 4.956 8.309 1.00 0.00 N ATOM 0 H ARG A 22 3.520 3.660 7.970 1.00 0.00 H new ATOM 0 HA ARG A 22 3.377 6.585 7.596 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.502 4.599 5.612 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.674 6.343 5.617 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.312 6.325 7.273 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.771 4.803 7.952 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.544 3.671 5.849 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.219 5.203 5.330 1.00 0.00 H new ATOM 0 HE ARG A 22 8.446 3.366 7.117 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.014 6.847 6.548 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.352 7.290 7.613 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.116 3.973 8.518 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.533 5.678 8.718 1.00 0.00 H new ATOM 346 N GLY A 23 1.534 4.204 6.452 1.00 0.00 N ATOM 347 CA GLY A 23 0.477 3.762 5.553 1.00 0.00 C ATOM 348 C GLY A 23 1.060 3.343 4.208 1.00 0.00 C ATOM 349 O GLY A 23 0.686 3.872 3.164 1.00 0.00 O ATOM 0 H GLY A 23 1.775 3.529 7.178 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.062 2.926 5.999 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.245 4.566 5.408 1.00 0.00 H new ATOM 353 N GLU A 24 2.023 2.430 4.265 1.00 0.00 N ATOM 354 CA GLU A 24 2.800 2.060 3.088 1.00 0.00 C ATOM 355 C GLU A 24 2.790 0.540 2.912 1.00 0.00 C ATOM 356 O GLU A 24 3.355 -0.183 3.735 1.00 0.00 O ATOM 357 CB GLU A 24 4.216 2.590 3.277 1.00 0.00 C ATOM 358 CG GLU A 24 5.167 2.339 2.137 1.00 0.00 C ATOM 359 CD GLU A 24 6.576 2.844 2.280 1.00 0.00 C ATOM 360 OE1 GLU A 24 6.900 4.008 2.120 1.00 0.00 O ATOM 361 OE2 GLU A 24 7.394 1.910 2.422 1.00 0.00 O ATOM 0 H GLU A 24 2.285 1.932 5.116 1.00 0.00 H new ATOM 0 HA GLU A 24 2.369 2.493 2.185 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.161 3.665 3.450 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.634 2.143 4.179 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.212 1.263 1.968 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.740 2.786 1.239 1.00 0.00 H new ATOM 368 N ILE A 25 2.374 0.113 1.726 1.00 0.00 N ATOM 369 CA ILE A 25 2.487 -1.284 1.329 1.00 0.00 C ATOM 370 C ILE A 25 3.736 -1.487 0.472 1.00 0.00 C ATOM 371 O ILE A 25 4.025 -0.670 -0.404 1.00 0.00 O ATOM 372 CB ILE A 25 1.185 -1.752 0.576 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.062 -1.195 1.310 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.117 -3.286 0.400 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.475 0.233 0.876 1.00 0.00 C ATOM 0 H ILE A 25 1.954 0.717 1.020 1.00 0.00 H new ATOM 0 HA ILE A 25 2.588 -1.901 2.222 1.00 0.00 H new ATOM 0 HB ILE A 25 1.211 -1.346 -0.435 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.901 -1.870 1.140 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.133 -1.194 2.382 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.199 -3.552 -0.125 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.977 -3.624 -0.178 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.127 -3.765 1.379 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.355 0.544 1.439 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.344 0.924 1.073 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.705 0.237 -0.189 1.00 0.00 H new ATOM 387 N VAL A 26 4.580 -2.413 0.916 1.00 0.00 N ATOM 388 CA VAL A 26 5.884 -2.620 0.302 1.00 0.00 C ATOM 389 C VAL A 26 6.057 -4.093 -0.077 1.00 0.00 C ATOM 390 O VAL A 26 5.355 -4.956 0.454 1.00 0.00 O ATOM 391 CB VAL A 26 7.010 -2.096 1.214 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.343 -1.972 0.486 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.635 -0.782 1.881 1.00 0.00 C ATOM 0 H VAL A 26 4.382 -3.033 1.701 1.00 0.00 H new ATOM 0 HA VAL A 26 5.946 -2.042 -0.620 1.00 0.00 H new ATOM 0 HB VAL A 26 7.137 -2.846 1.995 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.101 -1.599 1.175 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.645 -2.950 0.110 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.239 -1.279 -0.349 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.457 -0.448 2.515 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.437 -0.030 1.117 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.742 -0.925 2.490 1.00 0.00 H new ATOM 403 N CYS A 27 7.204 -4.369 -0.693 1.00 0.00 N ATOM 404 CA CYS A 27 7.633 -5.738 -0.948 1.00 0.00 C ATOM 405 C CYS A 27 8.418 -6.277 0.246 1.00 0.00 C ATOM 406 O CYS A 27 9.326 -5.618 0.749 1.00 0.00 O ATOM 407 CB CYS A 27 8.442 -5.822 -2.239 1.00 0.00 C ATOM 408 SG CYS A 27 8.714 -7.501 -2.855 1.00 0.00 S ATOM 0 H CYS A 27 7.855 -3.657 -1.026 1.00 0.00 H new ATOM 0 HA CYS A 27 6.750 -6.364 -1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.931 -5.245 -3.010 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.410 -5.348 -2.076 1.00 0.00 H new ATOM 0 HG CYS A 27 8.427 -7.550 -4.122 1.00 0.00 H new ATOM 413 N ALA A 28 8.168 -7.541 0.565 1.00 0.00 N ATOM 414 CA ALA A 28 9.000 -8.279 1.508 1.00 0.00 C ATOM 415 C ALA A 28 10.043 -9.105 0.761 1.00 0.00 C ATOM 416 O ALA A 28 10.580 -10.074 1.292 1.00 0.00 O ATOM 417 CB ALA A 28 8.131 -9.165 2.396 1.00 0.00 C ATOM 0 H ALA A 28 7.391 -8.079 0.182 1.00 0.00 H new ATOM 0 HA ALA A 28 9.526 -7.569 2.147 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.764 -9.711 3.096 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.427 -8.545 2.951 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.581 -9.873 1.776 1.00 0.00 H new ATOM 423 N LYS A 29 10.375 -8.646 -0.440 1.00 0.00 N ATOM 424 CA LYS A 29 11.461 -9.234 -1.214 1.00 0.00 C ATOM 425 C LYS A 29 12.456 -8.160 -1.634 1.00 0.00 C ATOM 426 O LYS A 29 13.502 -7.988 -1.007 1.00 0.00 O ATOM 427 CB LYS A 29 10.950 -9.962 -2.458 1.00 0.00 C ATOM 428 CG LYS A 29 11.583 -11.336 -2.677 1.00 0.00 C ATOM 429 CD LYS A 29 13.100 -11.310 -2.629 1.00 0.00 C ATOM 430 CE LYS A 29 13.735 -12.622 -2.429 1.00 0.00 C ATOM 431 NZ LYS A 29 13.819 -13.383 -3.702 1.00 0.00 N ATOM 0 H LYS A 29 9.906 -7.866 -0.900 1.00 0.00 H new ATOM 0 HA LYS A 29 11.952 -9.964 -0.570 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.869 -10.079 -2.380 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.141 -9.342 -3.334 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.214 -12.024 -1.917 1.00 0.00 H new ATOM 0 HG3 LYS A 29 11.263 -11.726 -3.643 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.471 -10.881 -3.560 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.412 -10.645 -1.824 1.00 0.00 H new ATOM 0 HE2 LYS A 29 14.735 -12.485 -2.019 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.166 -13.196 -1.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.271 -14.303 -3.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.862 -13.534 -4.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 14.383 -12.846 -4.391 1.00 0.00 H new ATOM 445 N CYS A 30 12.030 -7.313 -2.574 1.00 0.00 N ATOM 446 CA CYS A 30 12.959 -6.400 -3.230 1.00 0.00 C ATOM 447 C CYS A 30 13.059 -5.074 -2.489 1.00 0.00 C ATOM 448 O CYS A 30 13.814 -4.186 -2.897 1.00 0.00 O ATOM 449 CB CYS A 30 12.631 -6.225 -4.706 1.00 0.00 C ATOM 450 SG CYS A 30 10.999 -5.545 -5.074 1.00 0.00 S ATOM 0 H CYS A 30 11.063 -7.243 -2.892 1.00 0.00 H new ATOM 0 HA CYS A 30 13.949 -6.853 -3.188 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.384 -5.574 -5.151 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.718 -7.195 -5.196 1.00 0.00 H new ATOM 0 HG CYS A 30 10.103 -6.154 -4.355 1.00 0.00 H new ATOM 455 N GLY A 31 12.076 -4.839 -1.614 1.00 0.00 N ATOM 456 CA GLY A 31 12.044 -3.614 -0.827 1.00 0.00 C ATOM 457 C GLY A 31 11.044 -2.611 -1.399 1.00 0.00 C ATOM 458 O GLY A 31 10.994 -1.462 -0.943 1.00 0.00 O ATOM 0 H GLY A 31 11.301 -5.478 -1.438 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.778 -3.849 0.204 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.038 -3.167 -0.805 1.00 0.00 H new ATOM 462 N TYR A 32 10.568 -2.930 -2.602 1.00 0.00 N ATOM 463 CA TYR A 32 9.814 -1.986 -3.413 1.00 0.00 C ATOM 464 C TYR A 32 8.456 -1.707 -2.772 1.00 0.00 C ATOM 465 O TYR A 32 7.663 -2.623 -2.562 1.00 0.00 O ATOM 466 CB TYR A 32 9.656 -2.484 -4.861 1.00 0.00 C ATOM 467 CG TYR A 32 8.812 -1.595 -5.745 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.272 -0.330 -6.115 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.631 -2.060 -6.328 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.552 0.474 -6.994 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.883 -1.257 -7.188 1.00 0.00 C ATOM 472 CZ TYR A 32 7.366 0.003 -7.539 1.00 0.00 C ATOM 473 OH TYR A 32 6.713 0.799 -8.438 1.00 0.00 O ATOM 0 H TYR A 32 10.695 -3.844 -3.036 1.00 0.00 H new ATOM 0 HA TYR A 32 10.374 -1.052 -3.456 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.646 -2.583 -5.307 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.214 -3.480 -4.842 1.00 0.00 H new ATOM 0 HD1 TYR A 32 10.206 0.032 -5.711 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.291 -3.061 -6.108 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.914 1.459 -7.250 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.939 -1.607 -7.578 1.00 0.00 H new ATOM 0 HH TYR A 32 5.898 0.348 -8.742 1.00 0.00 H new ATOM 483 N VAL A 33 8.146 -0.422 -2.631 1.00 0.00 N ATOM 484 CA VAL A 33 6.811 0.011 -2.254 1.00 0.00 C ATOM 485 C VAL A 33 5.792 -0.437 -3.305 1.00 0.00 C ATOM 486 O VAL A 33 6.131 -0.589 -4.478 1.00 0.00 O ATOM 487 CB VAL A 33 6.775 1.528 -1.984 1.00 0.00 C ATOM 488 CG1 VAL A 33 5.374 2.031 -1.652 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.764 1.929 -0.900 1.00 0.00 C ATOM 0 H VAL A 33 8.809 0.340 -2.774 1.00 0.00 H new ATOM 0 HA VAL A 33 6.531 -0.468 -1.316 1.00 0.00 H new ATOM 0 HB VAL A 33 7.077 2.009 -2.914 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.407 3.105 -1.471 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.706 1.824 -2.488 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.007 1.524 -0.760 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.709 3.005 -0.738 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.519 1.410 0.026 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.773 1.660 -1.211 1.00 0.00 H new ATOM 499 N ILE A 34 4.525 -0.308 -2.929 1.00 0.00 N ATOM 500 CA ILE A 34 3.417 -0.593 -3.833 1.00 0.00 C ATOM 501 C ILE A 34 2.593 0.675 -4.055 1.00 0.00 C ATOM 502 O ILE A 34 2.826 1.414 -5.011 1.00 0.00 O ATOM 503 CB ILE A 34 2.547 -1.768 -3.243 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.412 -3.056 -3.196 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.216 -1.980 -3.990 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.613 -3.745 -4.567 1.00 0.00 C ATOM 0 H ILE A 34 4.238 -0.006 -1.998 1.00 0.00 H new ATOM 0 HA ILE A 34 3.796 -0.913 -4.804 1.00 0.00 H new ATOM 0 HB ILE A 34 2.247 -1.497 -2.231 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.389 -2.807 -2.782 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.947 -3.766 -2.512 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.669 -2.803 -3.531 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.618 -1.070 -3.933 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.419 -2.216 -5.035 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.229 -4.635 -4.440 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.644 -4.029 -4.977 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.108 -3.056 -5.251 1.00 0.00 H new ATOM 518 N GLU A 35 1.863 1.052 -3.008 1.00 0.00 N ATOM 519 CA GLU A 35 1.073 2.276 -3.023 1.00 0.00 C ATOM 520 C GLU A 35 1.049 2.904 -1.630 1.00 0.00 C ATOM 521 O GLU A 35 1.473 2.283 -0.657 1.00 0.00 O ATOM 522 CB GLU A 35 -0.330 1.923 -3.502 1.00 0.00 C ATOM 523 CG GLU A 35 -1.140 1.057 -2.573 1.00 0.00 C ATOM 524 CD GLU A 35 -2.621 0.966 -2.817 1.00 0.00 C ATOM 525 OE1 GLU A 35 -2.880 0.590 -3.981 1.00 0.00 O ATOM 526 OE2 GLU A 35 -3.463 1.081 -1.943 1.00 0.00 O ATOM 0 H GLU A 35 1.804 0.524 -2.137 1.00 0.00 H new ATOM 0 HA GLU A 35 1.511 3.011 -3.698 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.878 2.849 -3.676 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.249 1.416 -4.463 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.731 0.048 -2.613 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.989 1.422 -1.557 1.00 0.00 H new