USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 194 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 13 CYS SG : rot 110:sc= 0.462 USER MOD Set 1.2: A 16 CYS SG : rot -43:sc= 0.444 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2 K(o=-3.6,f=-8) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -2.5 X(o=-3.6,f=-3.6!) USER MOD Set 2.1: A 9 LYS NZ :NH3+ -118:sc= 1.27 (180deg=0) USER MOD Set 2.2: A 21 THR OG1 : rot 180:sc= 1.09 USER MOD Single : A 11 TYR OH : rot 30:sc= -0.212 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.245 X(o=-0.25,f=-0.35) USER MOD Single : A 30 GLN : amide:sc= -1.1 K(o=-1.1,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 4.777 5.143 -5.247 1.00 0.00 N ATOM 82 CA LYS A 9 4.821 5.224 -3.792 1.00 0.00 C ATOM 83 C LYS A 9 5.602 4.051 -3.205 1.00 0.00 C ATOM 84 O LYS A 9 5.545 2.926 -3.702 1.00 0.00 O ATOM 85 CB LYS A 9 3.403 5.244 -3.218 1.00 0.00 C ATOM 86 CG LYS A 9 2.566 6.415 -3.706 1.00 0.00 C ATOM 87 CD LYS A 9 1.124 6.302 -3.240 1.00 0.00 C ATOM 88 CE LYS A 9 0.220 7.269 -3.988 1.00 0.00 C ATOM 89 NZ LYS A 9 0.518 8.687 -3.642 1.00 0.00 N ATOM 0 HA LYS A 9 5.329 6.149 -3.520 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.900 4.314 -3.482 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.461 5.278 -2.130 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.995 7.348 -3.340 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.595 6.456 -4.795 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.771 5.282 -3.390 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.069 6.504 -2.170 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.342 7.124 -5.061 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.821 7.049 -3.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.319 9.120 -3.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.316 8.722 -2.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.765 9.211 -4.506 1.00 0.00 H new ATOM 103 N PRO A 10 6.346 4.318 -2.121 1.00 0.00 N ATOM 104 CA PRO A 10 7.150 3.297 -1.442 1.00 0.00 C ATOM 105 C PRO A 10 6.288 2.268 -0.718 1.00 0.00 C ATOM 106 O PRO A 10 6.467 1.063 -0.891 1.00 0.00 O ATOM 107 CB PRO A 10 7.975 4.106 -0.438 1.00 0.00 C ATOM 108 CG PRO A 10 7.167 5.332 -0.184 1.00 0.00 C ATOM 109 CD PRO A 10 6.460 5.637 -1.475 1.00 0.00 C ATOM 0 HA PRO A 10 7.753 2.720 -2.143 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.142 3.544 0.481 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.956 4.355 -0.842 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.453 5.168 0.623 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.804 6.163 0.118 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.482 6.085 -1.301 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.027 6.337 -2.088 1.00 0.00 H new ATOM 117 N TYR A 11 5.354 2.752 0.092 1.00 0.00 N ATOM 118 CA TYR A 11 4.466 1.873 0.844 1.00 0.00 C ATOM 119 C TYR A 11 3.457 1.198 -0.079 1.00 0.00 C ATOM 120 O TYR A 11 2.829 1.849 -0.915 1.00 0.00 O ATOM 121 CB TYR A 11 3.731 2.663 1.929 1.00 0.00 C ATOM 122 CG TYR A 11 4.652 3.463 2.823 1.00 0.00 C ATOM 123 CD1 TYR A 11 5.019 4.761 2.492 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.152 2.921 4.001 1.00 0.00 C ATOM 125 CE1 TYR A 11 5.860 5.496 3.305 1.00 0.00 C ATOM 126 CE2 TYR A 11 5.993 3.649 4.821 1.00 0.00 C ATOM 127 CZ TYR A 11 6.344 4.935 4.469 1.00 0.00 C ATOM 128 OH TYR A 11 7.181 5.664 5.282 1.00 0.00 O ATOM 0 H TYR A 11 5.192 3.747 0.245 1.00 0.00 H new ATOM 0 HA TYR A 11 5.075 1.101 1.314 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.020 3.340 1.455 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.153 1.971 2.542 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.640 5.204 1.583 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.879 1.914 4.280 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.137 6.503 3.031 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.373 3.213 5.733 1.00 0.00 H new ATOM 0 HH TYR A 11 6.970 6.617 5.198 1.00 0.00 H new ATOM 138 N VAL A 12 3.306 -0.114 0.078 1.00 0.00 N ATOM 139 CA VAL A 12 2.373 -0.879 -0.740 1.00 0.00 C ATOM 140 C VAL A 12 1.669 -1.951 0.086 1.00 0.00 C ATOM 141 O VAL A 12 2.302 -2.884 0.580 1.00 0.00 O ATOM 142 CB VAL A 12 3.087 -1.549 -1.929 1.00 0.00 C ATOM 143 CG1 VAL A 12 2.118 -2.423 -2.711 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.718 -0.500 -2.831 1.00 0.00 C ATOM 0 H VAL A 12 3.818 -0.668 0.764 1.00 0.00 H new ATOM 0 HA VAL A 12 1.634 -0.174 -1.121 1.00 0.00 H new ATOM 0 HB VAL A 12 3.881 -2.187 -1.541 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.641 -2.888 -3.547 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.718 -3.198 -2.057 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.300 -1.810 -3.090 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.218 -0.991 -3.666 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.943 0.165 -3.213 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.445 0.079 -2.262 1.00 0.00 H new ATOM 154 N CYS A 13 0.356 -1.810 0.231 1.00 0.00 N ATOM 155 CA CYS A 13 -0.435 -2.766 0.997 1.00 0.00 C ATOM 156 C CYS A 13 -0.199 -4.189 0.501 1.00 0.00 C ATOM 157 O CYS A 13 -0.402 -4.490 -0.675 1.00 0.00 O ATOM 158 CB CYS A 13 -1.923 -2.421 0.901 1.00 0.00 C ATOM 159 SG CYS A 13 -3.005 -3.521 1.869 1.00 0.00 S ATOM 0 H CYS A 13 -0.183 -1.043 -0.172 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.121 -2.707 2.039 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.070 -1.395 1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.227 -2.458 -0.145 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.493 -2.868 2.882 1.00 0.00 H new ATOM 164 N SER A 14 0.232 -5.062 1.407 1.00 0.00 N ATOM 165 CA SER A 14 0.499 -6.453 1.061 1.00 0.00 C ATOM 166 C SER A 14 -0.777 -7.286 1.134 1.00 0.00 C ATOM 167 O SER A 14 -0.727 -8.515 1.177 1.00 0.00 O ATOM 168 CB SER A 14 1.558 -7.038 1.998 1.00 0.00 C ATOM 169 OG SER A 14 2.851 -6.565 1.665 1.00 0.00 O ATOM 0 H SER A 14 0.403 -4.830 2.385 1.00 0.00 H new ATOM 0 HA SER A 14 0.873 -6.482 0.037 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.324 -6.771 3.028 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.539 -8.126 1.939 1.00 0.00 H new ATOM 0 HG SER A 14 3.509 -6.952 2.279 1.00 0.00 H new ATOM 175 N ASP A 15 -1.919 -6.607 1.145 1.00 0.00 N ATOM 176 CA ASP A 15 -3.209 -7.283 1.211 1.00 0.00 C ATOM 177 C ASP A 15 -3.937 -7.196 -0.126 1.00 0.00 C ATOM 178 O ASP A 15 -4.439 -8.197 -0.639 1.00 0.00 O ATOM 179 CB ASP A 15 -4.073 -6.673 2.317 1.00 0.00 C ATOM 180 CG ASP A 15 -5.104 -7.648 2.850 1.00 0.00 C ATOM 181 OD1 ASP A 15 -5.771 -8.313 2.030 1.00 0.00 O ATOM 182 OD2 ASP A 15 -5.245 -7.745 4.087 1.00 0.00 O ATOM 0 H ASP A 15 -1.977 -5.589 1.109 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.029 -8.334 1.439 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.432 -6.343 3.135 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -4.579 -5.788 1.932 1.00 0.00 H new ATOM 187 N CYS A 16 -3.992 -5.992 -0.687 1.00 0.00 N ATOM 188 CA CYS A 16 -4.659 -5.773 -1.965 1.00 0.00 C ATOM 189 C CYS A 16 -3.667 -5.296 -3.022 1.00 0.00 C ATOM 190 O CYS A 16 -3.651 -5.800 -4.144 1.00 0.00 O ATOM 191 CB CYS A 16 -5.784 -4.748 -1.806 1.00 0.00 C ATOM 192 SG CYS A 16 -5.253 -3.168 -1.071 1.00 0.00 S ATOM 0 H CYS A 16 -3.582 -5.153 -0.276 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.083 -6.722 -2.293 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.223 -4.552 -2.784 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.569 -5.180 -1.185 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.459 -3.401 -0.068 1.00 0.00 H new ATOM 197 N GLY A 17 -2.841 -4.321 -2.654 1.00 0.00 N ATOM 198 CA GLY A 17 -1.858 -3.793 -3.581 1.00 0.00 C ATOM 199 C GLY A 17 -1.951 -2.287 -3.730 1.00 0.00 C ATOM 200 O GLY A 17 -1.525 -1.727 -4.740 1.00 0.00 O ATOM 0 H GLY A 17 -2.835 -3.888 -1.731 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.859 -4.060 -3.237 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.995 -4.261 -4.556 1.00 0.00 H new ATOM 204 N LYS A 18 -2.512 -1.629 -2.721 1.00 0.00 N ATOM 205 CA LYS A 18 -2.661 -0.178 -2.742 1.00 0.00 C ATOM 206 C LYS A 18 -1.386 0.507 -2.262 1.00 0.00 C ATOM 207 O LYS A 18 -0.901 0.238 -1.163 1.00 0.00 O ATOM 208 CB LYS A 18 -3.842 0.247 -1.866 1.00 0.00 C ATOM 209 CG LYS A 18 -4.326 1.660 -2.142 1.00 0.00 C ATOM 210 CD LYS A 18 -5.745 1.870 -1.642 1.00 0.00 C ATOM 211 CE LYS A 18 -6.177 3.321 -1.786 1.00 0.00 C ATOM 212 NZ LYS A 18 -6.674 3.618 -3.158 1.00 0.00 N ATOM 0 H LYS A 18 -2.871 -2.077 -1.878 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.851 0.128 -3.771 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.667 -0.448 -2.021 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.553 0.169 -0.818 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.660 2.375 -1.659 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.284 1.858 -3.213 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.427 1.229 -2.200 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.811 1.572 -0.596 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.960 3.540 -1.061 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.336 3.975 -1.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.959 4.617 -3.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.919 3.433 -3.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.492 3.012 -3.370 1.00 0.00 H new ATOM 226 N ALA A 19 -0.848 1.395 -3.092 1.00 0.00 N ATOM 227 CA ALA A 19 0.369 2.121 -2.750 1.00 0.00 C ATOM 228 C ALA A 19 0.046 3.423 -2.026 1.00 0.00 C ATOM 229 O ALA A 19 -0.924 4.106 -2.358 1.00 0.00 O ATOM 230 CB ALA A 19 1.187 2.399 -4.002 1.00 0.00 C ATOM 0 H ALA A 19 -1.236 1.629 -4.006 1.00 0.00 H new ATOM 0 HA ALA A 19 0.957 1.498 -2.076 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.093 2.942 -3.732 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.457 1.456 -4.477 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.598 2.999 -4.696 1.00 0.00 H new ATOM 236 N PHE A 20 0.863 3.763 -1.035 1.00 0.00 N ATOM 237 CA PHE A 20 0.663 4.984 -0.263 1.00 0.00 C ATOM 238 C PHE A 20 1.974 5.747 -0.102 1.00 0.00 C ATOM 239 O PHE A 20 3.045 5.149 0.016 1.00 0.00 O ATOM 240 CB PHE A 20 0.081 4.652 1.113 1.00 0.00 C ATOM 241 CG PHE A 20 -1.180 3.838 1.050 1.00 0.00 C ATOM 242 CD1 PHE A 20 -1.127 2.471 0.832 1.00 0.00 C ATOM 243 CD2 PHE A 20 -2.418 4.440 1.210 1.00 0.00 C ATOM 244 CE1 PHE A 20 -2.285 1.720 0.773 1.00 0.00 C ATOM 245 CE2 PHE A 20 -3.580 3.694 1.153 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.513 2.332 0.935 1.00 0.00 C ATOM 0 H PHE A 20 1.670 3.210 -0.747 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.040 5.616 -0.805 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.827 4.108 1.692 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.122 5.581 1.647 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.170 1.987 0.707 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.475 5.505 1.381 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.230 0.655 0.600 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.539 4.175 1.279 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.419 1.746 0.891 1.00 0.00 H new ATOM 256 N THR A 21 1.884 7.073 -0.099 1.00 0.00 N ATOM 257 CA THR A 21 3.061 7.920 0.045 1.00 0.00 C ATOM 258 C THR A 21 3.574 7.908 1.481 1.00 0.00 C ATOM 259 O THR A 21 4.778 7.812 1.719 1.00 0.00 O ATOM 260 CB THR A 21 2.763 9.373 -0.370 1.00 0.00 C ATOM 261 OG1 THR A 21 2.270 9.407 -1.714 1.00 0.00 O ATOM 262 CG2 THR A 21 4.012 10.234 -0.260 1.00 0.00 C ATOM 0 H THR A 21 1.007 7.584 -0.195 1.00 0.00 H new ATOM 0 HA THR A 21 3.826 7.512 -0.615 1.00 0.00 H new ATOM 0 HB THR A 21 2.006 9.772 0.304 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.081 10.334 -1.970 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.777 11.256 -0.558 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.368 10.229 0.770 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.788 9.835 -0.913 1.00 0.00 H new ATOM 270 N PHE A 22 2.654 8.007 2.434 1.00 0.00 N ATOM 271 CA PHE A 22 3.014 8.008 3.847 1.00 0.00 C ATOM 272 C PHE A 22 2.771 6.637 4.471 1.00 0.00 C ATOM 273 O PHE A 22 1.947 5.859 3.990 1.00 0.00 O ATOM 274 CB PHE A 22 2.211 9.072 4.598 1.00 0.00 C ATOM 275 CG PHE A 22 2.156 10.394 3.888 1.00 0.00 C ATOM 276 CD1 PHE A 22 1.150 10.662 2.973 1.00 0.00 C ATOM 277 CD2 PHE A 22 3.109 11.369 4.135 1.00 0.00 C ATOM 278 CE1 PHE A 22 1.097 11.878 2.317 1.00 0.00 C ATOM 279 CE2 PHE A 22 3.061 12.587 3.483 1.00 0.00 C ATOM 280 CZ PHE A 22 2.053 12.842 2.573 1.00 0.00 C ATOM 0 H PHE A 22 1.653 8.088 2.254 1.00 0.00 H new ATOM 0 HA PHE A 22 4.076 8.240 3.926 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.195 8.708 4.751 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.649 9.217 5.585 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.399 9.913 2.770 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.899 11.175 4.846 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.309 12.074 1.605 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.810 13.338 3.685 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.013 13.793 2.063 1.00 0.00 H new ATOM 290 N LYS A 23 3.496 6.347 5.546 1.00 0.00 N ATOM 291 CA LYS A 23 3.361 5.071 6.239 1.00 0.00 C ATOM 292 C LYS A 23 2.025 4.987 6.970 1.00 0.00 C ATOM 293 O LYS A 23 1.273 4.028 6.799 1.00 0.00 O ATOM 294 CB LYS A 23 4.511 4.882 7.231 1.00 0.00 C ATOM 295 CG LYS A 23 4.476 3.546 7.955 1.00 0.00 C ATOM 296 CD LYS A 23 5.855 3.147 8.454 1.00 0.00 C ATOM 297 CE LYS A 23 5.966 1.642 8.640 1.00 0.00 C ATOM 298 NZ LYS A 23 7.374 1.171 8.527 1.00 0.00 N ATOM 0 H LYS A 23 4.184 6.979 5.957 1.00 0.00 H new ATOM 0 HA LYS A 23 3.397 4.276 5.494 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.458 4.973 6.699 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.481 5.686 7.967 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.786 3.605 8.797 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.094 2.777 7.284 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.611 3.484 7.745 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.060 3.648 9.400 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.568 1.367 9.617 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.353 1.138 7.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.407 0.140 8.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.746 1.411 7.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.954 1.633 9.256 1.00 0.00 H new ATOM 312 N SER A 24 1.737 5.997 7.783 1.00 0.00 N ATOM 313 CA SER A 24 0.492 6.036 8.542 1.00 0.00 C ATOM 314 C SER A 24 -0.704 5.753 7.639 1.00 0.00 C ATOM 315 O SER A 24 -1.601 4.991 8.001 1.00 0.00 O ATOM 316 CB SER A 24 0.324 7.399 9.217 1.00 0.00 C ATOM 317 OG SER A 24 1.083 7.473 10.412 1.00 0.00 O ATOM 0 H SER A 24 2.348 6.800 7.934 1.00 0.00 H new ATOM 0 HA SER A 24 0.538 5.262 9.308 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.638 8.188 8.534 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.729 7.571 9.440 1.00 0.00 H new ATOM 0 HG SER A 24 0.960 8.354 10.823 1.00 0.00 H new ATOM 323 N GLN A 25 -0.709 6.371 6.462 1.00 0.00 N ATOM 324 CA GLN A 25 -1.795 6.186 5.507 1.00 0.00 C ATOM 325 C GLN A 25 -2.085 4.704 5.294 1.00 0.00 C ATOM 326 O GLN A 25 -3.236 4.270 5.362 1.00 0.00 O ATOM 327 CB GLN A 25 -1.446 6.847 4.172 1.00 0.00 C ATOM 328 CG GLN A 25 -1.840 8.313 4.098 1.00 0.00 C ATOM 329 CD GLN A 25 -3.336 8.523 4.224 1.00 0.00 C ATOM 330 OE1 GLN A 25 -4.128 7.834 3.579 1.00 0.00 O ATOM 331 NE2 GLN A 25 -3.733 9.477 5.058 1.00 0.00 N ATOM 0 H GLN A 25 0.027 7.004 6.147 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.689 6.658 5.915 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.373 6.759 4.002 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.942 6.305 3.367 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.332 8.862 4.891 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.497 8.730 3.151 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.043 10.024 5.573 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.728 9.663 5.184 1.00 0.00 H new ATOM 340 N LEU A 26 -1.036 3.932 5.035 1.00 0.00 N ATOM 341 CA LEU A 26 -1.178 2.498 4.811 1.00 0.00 C ATOM 342 C LEU A 26 -1.758 1.809 6.042 1.00 0.00 C ATOM 343 O LEU A 26 -2.798 1.154 5.966 1.00 0.00 O ATOM 344 CB LEU A 26 0.176 1.880 4.457 1.00 0.00 C ATOM 345 CG LEU A 26 0.207 0.356 4.335 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.649 -0.103 3.165 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.638 -0.137 4.178 1.00 0.00 C ATOM 0 H LEU A 26 -0.077 4.275 4.975 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.866 2.352 3.978 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.512 2.307 3.512 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.899 2.178 5.216 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.205 -0.072 5.249 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.615 -1.190 3.094 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.679 0.218 3.320 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.268 0.333 2.242 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.641 -1.224 4.093 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.077 0.299 3.280 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.223 0.160 5.049 1.00 0.00 H new ATOM 359 N ILE A 27 -1.081 1.964 7.174 1.00 0.00 N ATOM 360 CA ILE A 27 -1.531 1.360 8.422 1.00 0.00 C ATOM 361 C ILE A 27 -3.040 1.505 8.590 1.00 0.00 C ATOM 362 O ILE A 27 -3.736 0.539 8.903 1.00 0.00 O ATOM 363 CB ILE A 27 -0.827 1.990 9.638 1.00 0.00 C ATOM 364 CG1 ILE A 27 0.681 1.741 9.568 1.00 0.00 C ATOM 365 CG2 ILE A 27 -1.402 1.430 10.931 1.00 0.00 C ATOM 366 CD1 ILE A 27 1.482 2.614 10.509 1.00 0.00 C ATOM 0 H ILE A 27 -0.219 2.503 7.253 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.274 0.302 8.372 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.999 3.066 9.622 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.879 0.694 9.799 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.022 1.912 8.547 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.895 1.885 11.782 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.468 1.654 10.982 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.256 0.350 10.956 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.542 2.383 10.406 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.313 3.663 10.265 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.168 2.426 11.536 1.00 0.00 H new ATOM 378 N VAL A 28 -3.539 2.718 8.378 1.00 0.00 N ATOM 379 CA VAL A 28 -4.966 2.990 8.503 1.00 0.00 C ATOM 380 C VAL A 28 -5.765 2.228 7.452 1.00 0.00 C ATOM 381 O VAL A 28 -6.806 1.643 7.752 1.00 0.00 O ATOM 382 CB VAL A 28 -5.265 4.495 8.368 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.761 4.753 8.463 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.510 5.285 9.426 1.00 0.00 C ATOM 0 H VAL A 28 -2.976 3.528 8.119 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.266 2.655 9.496 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.925 4.829 7.388 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.953 5.822 8.366 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.274 4.218 7.664 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.130 4.405 9.428 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.733 6.346 9.316 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.816 4.951 10.417 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.439 5.125 9.304 1.00 0.00 H new ATOM 394 N HIS A 29 -5.270 2.238 6.218 1.00 0.00 N ATOM 395 CA HIS A 29 -5.937 1.546 5.121 1.00 0.00 C ATOM 396 C HIS A 29 -6.049 0.052 5.409 1.00 0.00 C ATOM 397 O HIS A 29 -7.150 -0.492 5.491 1.00 0.00 O ATOM 398 CB HIS A 29 -5.179 1.770 3.813 1.00 0.00 C ATOM 399 CG HIS A 29 -5.376 0.674 2.811 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.439 0.640 1.933 1.00 0.00 N ATOM 401 CD2 HIS A 29 -4.639 -0.430 2.550 1.00 0.00 C ATOM 402 CE1 HIS A 29 -6.347 -0.439 1.176 1.00 0.00 C ATOM 403 NE2 HIS A 29 -5.263 -1.105 1.530 1.00 0.00 N ATOM 0 H HIS A 29 -4.410 2.718 5.953 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.943 1.955 5.024 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.500 2.715 3.374 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -4.115 1.865 4.031 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.729 -0.726 3.051 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -7.040 -0.727 0.400 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.942 -1.979 1.113 1.00 0.00 H new ATOM 411 N GLN A 30 -4.903 -0.604 5.561 1.00 0.00 N ATOM 412 CA GLN A 30 -4.874 -2.035 5.838 1.00 0.00 C ATOM 413 C GLN A 30 -6.057 -2.445 6.709 1.00 0.00 C ATOM 414 O GLN A 30 -6.573 -3.555 6.590 1.00 0.00 O ATOM 415 CB GLN A 30 -3.562 -2.416 6.526 1.00 0.00 C ATOM 416 CG GLN A 30 -2.325 -2.069 5.713 1.00 0.00 C ATOM 417 CD GLN A 30 -1.043 -2.217 6.508 1.00 0.00 C ATOM 418 OE1 GLN A 30 -0.999 -1.910 7.700 1.00 0.00 O ATOM 419 NE2 GLN A 30 0.009 -2.691 5.852 1.00 0.00 N ATOM 0 H GLN A 30 -3.983 -0.168 5.497 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.945 -2.565 4.888 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.507 -1.910 7.490 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.565 -3.487 6.728 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.280 -2.713 4.835 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.408 -1.044 5.352 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.072 -2.933 4.864 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.899 -2.814 6.336 1.00 0.00 H new ATOM 428 N GLY A 31 -6.481 -1.541 7.587 1.00 0.00 N ATOM 429 CA GLY A 31 -7.600 -1.828 8.466 1.00 0.00 C ATOM 430 C GLY A 31 -8.832 -2.280 7.707 1.00 0.00 C ATOM 431 O GLY A 31 -9.454 -3.282 8.062 1.00 0.00 O ATOM 0 H GLY A 31 -6.070 -0.615 7.705 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.311 -2.602 9.177 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.841 -0.937 9.046 1.00 0.00 H new ATOM 435 N ILE A 32 -9.186 -1.540 6.662 1.00 0.00 N ATOM 436 CA ILE A 32 -10.352 -1.870 5.853 1.00 0.00 C ATOM 437 C ILE A 32 -10.466 -3.376 5.642 1.00 0.00 C ATOM 438 O ILE A 32 -11.555 -3.900 5.405 1.00 0.00 O ATOM 439 CB ILE A 32 -10.301 -1.174 4.480 1.00 0.00 C ATOM 440 CG1 ILE A 32 -9.194 -1.782 3.617 1.00 0.00 C ATOM 441 CG2 ILE A 32 -10.084 0.322 4.653 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.493 -1.743 2.134 1.00 0.00 C ATOM 0 H ILE A 32 -8.682 -0.708 6.356 1.00 0.00 H new ATOM 0 HA ILE A 32 -11.225 -1.514 6.399 1.00 0.00 H new ATOM 0 HB ILE A 32 -11.255 -1.327 3.975 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.263 -1.248 3.806 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -9.035 -2.817 3.920 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -10.050 0.800 3.674 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -10.904 0.744 5.235 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -9.142 0.495 5.174 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.665 -2.191 1.584 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -10.407 -2.302 1.932 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -9.623 -0.708 1.816 1.00 0.00 H new ATOM 454 N HIS A 33 -9.335 -4.068 5.732 1.00 0.00 N ATOM 455 CA HIS A 33 -9.308 -5.516 5.554 1.00 0.00 C ATOM 456 C HIS A 33 -9.693 -6.229 6.847 1.00 0.00 C ATOM 457 O HIS A 33 -10.507 -7.153 6.840 1.00 0.00 O ATOM 458 CB HIS A 33 -7.920 -5.969 5.102 1.00 0.00 C ATOM 459 CG HIS A 33 -7.505 -5.400 3.780 1.00 0.00 C ATOM 460 ND1 HIS A 33 -8.296 -5.463 2.652 1.00 0.00 N ATOM 461 CD2 HIS A 33 -6.376 -4.752 3.410 1.00 0.00 C ATOM 462 CE1 HIS A 33 -7.670 -4.881 1.645 1.00 0.00 C ATOM 463 NE2 HIS A 33 -6.502 -4.440 2.079 1.00 0.00 N ATOM 0 H HIS A 33 -8.425 -3.650 5.927 1.00 0.00 H new ATOM 0 HA HIS A 33 -10.035 -5.777 4.785 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -7.189 -5.681 5.858 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.904 -7.057 5.041 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.532 -4.523 4.044 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -8.048 -4.782 0.638 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.808 -3.948 1.517 1.00 0.00 H new