USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 199 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 15 CYS SG : rot 86:sc= -1.93 USER MOD Set 1.2: A 24 CYS SG : rot 180:sc= -0.115 USER MOD Set 1.3: A 30 CYS SG : rot 34:sc= 0.00794 USER MOD Set 1.4: A 34 HIS : no HE2:sc= -25.9! C(o=-28!,f=-35!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.012 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 15:sc= 0 USER MOD Single : A 19 SER OG : rot -29:sc= 0.213 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.227 X(o=-0.23,f=0) USER MOD ----------------------------------------------------------------- ATOM 113 N LYS A 11 65.457 -6.697 -5.655 1.00 0.00 N ATOM 114 CA LYS A 11 66.585 -5.782 -5.682 1.00 0.00 C ATOM 115 C LYS A 11 67.693 -6.208 -4.723 1.00 0.00 C ATOM 116 O LYS A 11 67.719 -7.339 -4.235 1.00 0.00 O ATOM 117 CB LYS A 11 66.126 -4.358 -5.358 1.00 0.00 C ATOM 118 CG LYS A 11 64.749 -4.027 -5.907 1.00 0.00 C ATOM 119 CD LYS A 11 64.669 -2.586 -6.386 1.00 0.00 C ATOM 120 CE LYS A 11 64.900 -2.487 -7.886 1.00 0.00 C ATOM 121 NZ LYS A 11 65.687 -1.276 -8.248 1.00 0.00 N ATOM 0 HA LYS A 11 66.997 -5.807 -6.691 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.119 -4.224 -4.276 1.00 0.00 H new ATOM 0 HB3 LYS A 11 66.850 -3.650 -5.762 1.00 0.00 H new ATOM 0 HG2 LYS A 11 64.515 -4.699 -6.733 1.00 0.00 H new ATOM 0 HG3 LYS A 11 63.998 -4.197 -5.135 1.00 0.00 H new ATOM 0 HD2 LYS A 11 63.691 -2.172 -6.139 1.00 0.00 H new ATOM 0 HD3 LYS A 11 65.411 -1.985 -5.861 1.00 0.00 H new ATOM 0 HE2 LYS A 11 65.425 -3.378 -8.232 1.00 0.00 H new ATOM 0 HE3 LYS A 11 63.939 -2.463 -8.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 65.823 -1.245 -9.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 65.175 -0.425 -7.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 66.614 -1.311 -7.778 1.00 0.00 H new ATOM 135 N THR A 12 68.619 -5.288 -4.494 1.00 0.00 N ATOM 136 CA THR A 12 69.770 -5.526 -3.635 1.00 0.00 C ATOM 137 C THR A 12 69.729 -4.702 -2.348 1.00 0.00 C ATOM 138 O THR A 12 70.346 -5.070 -1.348 1.00 0.00 O ATOM 139 CB THR A 12 71.029 -5.155 -4.412 1.00 0.00 C ATOM 140 OG1 THR A 12 70.724 -4.256 -5.465 1.00 0.00 O ATOM 141 CG2 THR A 12 71.731 -6.342 -5.018 1.00 0.00 C ATOM 0 H THR A 12 68.593 -4.353 -4.900 1.00 0.00 H new ATOM 0 HA THR A 12 69.761 -6.578 -3.349 1.00 0.00 H new ATOM 0 HB THR A 12 71.692 -4.697 -3.678 1.00 0.00 H new ATOM 0 HG1 THR A 12 71.545 -4.029 -5.950 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.617 -6.005 -5.556 1.00 0.00 H new ATOM 0 HG22 THR A 12 72.026 -7.032 -4.228 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.058 -6.849 -5.710 1.00 0.00 H new ATOM 149 N GLU A 13 69.055 -3.561 -2.396 1.00 0.00 N ATOM 150 CA GLU A 13 69.010 -2.657 -1.260 1.00 0.00 C ATOM 151 C GLU A 13 68.018 -3.063 -0.164 1.00 0.00 C ATOM 152 O GLU A 13 67.414 -4.127 -0.215 1.00 0.00 O ATOM 153 CB GLU A 13 68.722 -1.245 -1.755 1.00 0.00 C ATOM 154 CG GLU A 13 69.960 -0.364 -1.831 1.00 0.00 C ATOM 155 CD GLU A 13 69.994 0.489 -3.082 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.460 1.618 -3.047 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.553 0.028 -4.099 1.00 0.00 O ATOM 0 H GLU A 13 68.532 -3.241 -3.211 1.00 0.00 H new ATOM 0 HA GLU A 13 69.989 -2.705 -0.783 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.265 -1.301 -2.743 1.00 0.00 H new ATOM 0 HB3 GLU A 13 67.993 -0.778 -1.092 1.00 0.00 H new ATOM 0 HG2 GLU A 13 69.995 0.283 -0.954 1.00 0.00 H new ATOM 0 HG3 GLU A 13 70.850 -0.992 -1.800 1.00 0.00 H new ATOM 164 N LEU A 14 67.890 -2.195 0.847 1.00 0.00 N ATOM 165 CA LEU A 14 67.013 -2.436 1.993 1.00 0.00 C ATOM 166 C LEU A 14 66.832 -1.172 2.835 1.00 0.00 C ATOM 167 O LEU A 14 67.713 -0.316 2.883 1.00 0.00 O ATOM 168 CB LEU A 14 67.575 -3.540 2.896 1.00 0.00 C ATOM 169 CG LEU A 14 69.103 -3.701 2.922 1.00 0.00 C ATOM 170 CD1 LEU A 14 69.552 -4.649 1.822 1.00 0.00 C ATOM 171 CD2 LEU A 14 69.810 -2.352 2.817 1.00 0.00 C ATOM 0 H LEU A 14 68.392 -1.308 0.891 1.00 0.00 H new ATOM 0 HA LEU A 14 66.049 -2.744 1.588 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.236 -3.352 3.915 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.138 -4.489 2.585 1.00 0.00 H new ATOM 0 HG LEU A 14 69.383 -4.134 3.882 1.00 0.00 H new ATOM 0 HD11 LEU A 14 70.637 -4.754 1.852 1.00 0.00 H new ATOM 0 HD12 LEU A 14 69.089 -5.624 1.971 1.00 0.00 H new ATOM 0 HD13 LEU A 14 69.253 -4.250 0.853 1.00 0.00 H new ATOM 0 HD21 LEU A 14 70.889 -2.504 2.839 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.531 -1.867 1.882 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.516 -1.721 3.656 1.00 0.00 H new ATOM 183 N CYS A 15 65.689 -1.071 3.508 1.00 0.00 N ATOM 184 CA CYS A 15 65.395 0.076 4.353 1.00 0.00 C ATOM 185 C CYS A 15 66.285 0.050 5.600 1.00 0.00 C ATOM 186 O CYS A 15 65.873 -0.435 6.654 1.00 0.00 O ATOM 187 CB CYS A 15 63.897 0.081 4.737 1.00 0.00 C ATOM 188 SG CYS A 15 63.256 1.656 5.428 1.00 0.00 S ATOM 0 H CYS A 15 64.950 -1.774 3.482 1.00 0.00 H new ATOM 0 HA CYS A 15 65.607 0.993 3.803 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.313 -0.170 3.851 1.00 0.00 H new ATOM 0 HB3 CYS A 15 63.725 -0.711 5.466 1.00 0.00 H new ATOM 0 HG CYS A 15 62.893 2.440 4.457 1.00 0.00 H new ATOM 193 N ARG A 16 67.513 0.571 5.475 1.00 0.00 N ATOM 194 CA ARG A 16 68.461 0.585 6.573 1.00 0.00 C ATOM 195 C ARG A 16 68.148 1.685 7.596 1.00 0.00 C ATOM 196 O ARG A 16 67.273 1.518 8.447 1.00 0.00 O ATOM 197 CB ARG A 16 69.880 0.753 6.012 1.00 0.00 C ATOM 198 CG ARG A 16 70.576 -0.566 5.732 1.00 0.00 C ATOM 199 CD ARG A 16 70.735 -1.390 7.000 1.00 0.00 C ATOM 200 NE ARG A 16 70.153 -2.722 6.859 1.00 0.00 N ATOM 201 CZ ARG A 16 70.610 -3.805 7.485 1.00 0.00 C ATOM 202 NH1 ARG A 16 71.649 -3.721 8.309 1.00 0.00 N ATOM 203 NH2 ARG A 16 70.027 -4.979 7.289 1.00 0.00 N ATOM 0 H ARG A 16 67.865 0.989 4.614 1.00 0.00 H new ATOM 0 HA ARG A 16 68.383 -0.364 7.103 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.832 1.333 5.090 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.477 1.328 6.720 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.003 -1.132 4.998 1.00 0.00 H new ATOM 0 HG3 ARG A 16 71.556 -0.376 5.294 1.00 0.00 H new ATOM 0 HD2 ARG A 16 71.793 -1.480 7.244 1.00 0.00 H new ATOM 0 HD3 ARG A 16 70.259 -0.872 7.832 1.00 0.00 H new ATOM 0 HE ARG A 16 69.347 -2.829 6.243 1.00 0.00 H new ATOM 0 HH11 ARG A 16 72.104 -2.822 8.467 1.00 0.00 H new ATOM 0 HH12 ARG A 16 71.992 -4.556 8.784 1.00 0.00 H new ATOM 0 HH21 ARG A 16 69.228 -5.053 6.659 1.00 0.00 H new ATOM 0 HH22 ARG A 16 70.377 -5.809 7.768 1.00 0.00 H new ATOM 217 N THR A 17 68.873 2.804 7.514 1.00 0.00 N ATOM 218 CA THR A 17 68.678 3.924 8.426 1.00 0.00 C ATOM 219 C THR A 17 67.376 4.646 8.110 1.00 0.00 C ATOM 220 O THR A 17 66.790 5.323 8.954 1.00 0.00 O ATOM 221 CB THR A 17 69.852 4.905 8.324 1.00 0.00 C ATOM 222 OG1 THR A 17 69.727 5.944 9.280 1.00 0.00 O ATOM 223 CG2 THR A 17 69.971 5.554 6.960 1.00 0.00 C ATOM 0 H THR A 17 69.604 2.954 6.819 1.00 0.00 H new ATOM 0 HA THR A 17 68.628 3.534 9.442 1.00 0.00 H new ATOM 0 HB THR A 17 70.744 4.305 8.507 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.487 6.557 9.198 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.821 6.236 6.955 1.00 0.00 H new ATOM 0 HG22 THR A 17 70.119 4.784 6.202 1.00 0.00 H new ATOM 0 HG23 THR A 17 69.059 6.109 6.740 1.00 0.00 H new ATOM 231 N TYR A 18 66.943 4.481 6.875 1.00 0.00 N ATOM 232 CA TYR A 18 65.739 5.081 6.358 1.00 0.00 C ATOM 233 C TYR A 18 64.532 4.789 7.245 1.00 0.00 C ATOM 234 O TYR A 18 63.735 5.678 7.542 1.00 0.00 O ATOM 235 CB TYR A 18 65.528 4.496 4.977 1.00 0.00 C ATOM 236 CG TYR A 18 66.482 5.030 3.931 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.810 5.310 4.227 1.00 0.00 C ATOM 238 CD2 TYR A 18 66.039 5.291 2.650 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.663 5.821 3.272 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.881 5.809 1.692 1.00 0.00 C ATOM 241 CZ TYR A 18 68.194 6.069 2.006 1.00 0.00 C ATOM 242 OH TYR A 18 69.038 6.587 1.050 1.00 0.00 O ATOM 0 H TYR A 18 67.436 3.909 6.189 1.00 0.00 H new ATOM 0 HA TYR A 18 65.842 6.166 6.327 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.635 3.413 5.032 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.505 4.700 4.659 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.181 5.124 5.224 1.00 0.00 H new ATOM 0 HD2 TYR A 18 65.010 5.085 2.394 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.694 6.025 3.519 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.511 6.010 0.697 1.00 0.00 H new ATOM 0 HH TYR A 18 69.967 6.497 1.350 1.00 0.00 H new ATOM 252 N SER A 19 64.406 3.530 7.654 1.00 0.00 N ATOM 253 CA SER A 19 63.302 3.080 8.500 1.00 0.00 C ATOM 254 C SER A 19 63.096 3.971 9.727 1.00 0.00 C ATOM 255 O SER A 19 62.080 3.860 10.414 1.00 0.00 O ATOM 256 CB SER A 19 63.539 1.636 8.945 1.00 0.00 C ATOM 257 OG SER A 19 62.454 1.154 9.716 1.00 0.00 O ATOM 0 H SER A 19 65.066 2.792 7.409 1.00 0.00 H new ATOM 0 HA SER A 19 62.395 3.143 7.899 1.00 0.00 H new ATOM 0 HB2 SER A 19 63.677 1.001 8.070 1.00 0.00 H new ATOM 0 HB3 SER A 19 64.458 1.579 9.529 1.00 0.00 H new ATOM 0 HG SER A 19 62.027 1.902 10.183 1.00 0.00 H new ATOM 263 N GLU A 20 64.045 4.862 9.989 1.00 0.00 N ATOM 264 CA GLU A 20 63.950 5.771 11.122 1.00 0.00 C ATOM 265 C GLU A 20 63.399 7.114 10.676 1.00 0.00 C ATOM 266 O GLU A 20 63.761 8.166 11.202 1.00 0.00 O ATOM 267 CB GLU A 20 65.313 5.944 11.782 1.00 0.00 C ATOM 268 CG GLU A 20 65.359 5.335 13.163 1.00 0.00 C ATOM 269 CD GLU A 20 66.769 5.219 13.712 1.00 0.00 C ATOM 270 OE1 GLU A 20 67.510 6.224 13.665 1.00 0.00 O ATOM 271 OE2 GLU A 20 67.133 4.124 14.190 1.00 0.00 O ATOM 0 H GLU A 20 64.891 4.973 9.430 1.00 0.00 H new ATOM 0 HA GLU A 20 63.266 5.343 11.855 1.00 0.00 H new ATOM 0 HB2 GLU A 20 66.078 5.483 11.158 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.551 7.006 11.847 1.00 0.00 H new ATOM 0 HG2 GLU A 20 64.759 5.941 13.842 1.00 0.00 H new ATOM 0 HG3 GLU A 20 64.904 4.345 13.133 1.00 0.00 H new ATOM 278 N SER A 21 62.515 7.046 9.697 1.00 0.00 N ATOM 279 CA SER A 21 61.870 8.234 9.137 1.00 0.00 C ATOM 280 C SER A 21 62.868 9.122 8.399 1.00 0.00 C ATOM 281 O SER A 21 62.605 10.300 8.165 1.00 0.00 O ATOM 282 CB SER A 21 61.178 9.035 10.243 1.00 0.00 C ATOM 283 OG SER A 21 60.130 8.288 10.835 1.00 0.00 O ATOM 0 H SER A 21 62.220 6.171 9.264 1.00 0.00 H new ATOM 0 HA SER A 21 61.125 7.894 8.417 1.00 0.00 H new ATOM 0 HB2 SER A 21 61.906 9.313 11.005 1.00 0.00 H new ATOM 0 HB3 SER A 21 60.780 9.962 9.830 1.00 0.00 H new ATOM 0 HG SER A 21 59.706 8.821 11.539 1.00 0.00 H new ATOM 289 N GLY A 22 64.016 8.554 8.035 1.00 0.00 N ATOM 290 CA GLY A 22 65.028 9.311 7.334 1.00 0.00 C ATOM 291 C GLY A 22 64.580 9.780 5.967 1.00 0.00 C ATOM 292 O GLY A 22 64.003 10.860 5.824 1.00 0.00 O ATOM 0 H GLY A 22 64.259 7.580 8.216 1.00 0.00 H new ATOM 0 HA2 GLY A 22 65.307 10.177 7.935 1.00 0.00 H new ATOM 0 HA3 GLY A 22 65.922 8.697 7.226 1.00 0.00 H new ATOM 296 N ARG A 23 64.880 8.976 4.965 1.00 0.00 N ATOM 297 CA ARG A 23 64.540 9.298 3.582 1.00 0.00 C ATOM 298 C ARG A 23 63.444 8.403 3.039 1.00 0.00 C ATOM 299 O ARG A 23 62.354 8.853 2.689 1.00 0.00 O ATOM 300 CB ARG A 23 65.771 9.153 2.693 1.00 0.00 C ATOM 301 CG ARG A 23 65.591 9.702 1.286 1.00 0.00 C ATOM 302 CD ARG A 23 65.610 8.589 0.240 1.00 0.00 C ATOM 303 NE ARG A 23 65.746 9.114 -1.113 1.00 0.00 N ATOM 304 CZ ARG A 23 64.747 9.662 -1.800 1.00 0.00 C ATOM 305 NH1 ARG A 23 63.544 9.784 -1.251 1.00 0.00 N ATOM 306 NH2 ARG A 23 64.953 10.092 -3.038 1.00 0.00 N ATOM 0 H ARG A 23 65.363 8.085 5.080 1.00 0.00 H new ATOM 0 HA ARG A 23 64.180 10.327 3.575 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.609 9.664 3.166 1.00 0.00 H new ATOM 0 HB3 ARG A 23 66.037 8.098 2.628 1.00 0.00 H new ATOM 0 HG2 ARG A 23 64.647 10.244 1.224 1.00 0.00 H new ATOM 0 HG3 ARG A 23 66.384 10.418 1.070 1.00 0.00 H new ATOM 0 HD2 ARG A 23 66.435 7.909 0.450 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.691 8.007 0.313 1.00 0.00 H new ATOM 0 HE ARG A 23 66.661 9.058 -1.560 1.00 0.00 H new ATOM 0 HH11 ARG A 23 63.383 9.457 -0.298 1.00 0.00 H new ATOM 0 HH12 ARG A 23 62.781 10.205 -1.782 1.00 0.00 H new ATOM 0 HH21 ARG A 23 65.876 10.002 -3.462 1.00 0.00 H new ATOM 0 HH22 ARG A 23 64.188 10.512 -3.566 1.00 0.00 H new ATOM 320 N CYS A 24 63.774 7.137 2.959 1.00 0.00 N ATOM 321 CA CYS A 24 62.875 6.124 2.421 1.00 0.00 C ATOM 322 C CYS A 24 62.655 6.408 0.939 1.00 0.00 C ATOM 323 O CYS A 24 61.668 7.040 0.548 1.00 0.00 O ATOM 324 CB CYS A 24 61.540 6.091 3.162 1.00 0.00 C ATOM 325 SG CYS A 24 61.466 4.929 4.576 1.00 0.00 S ATOM 0 H CYS A 24 64.676 6.771 3.264 1.00 0.00 H new ATOM 0 HA CYS A 24 63.333 5.144 2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.318 7.095 3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.755 5.827 2.453 1.00 0.00 H new ATOM 0 HG CYS A 24 60.290 4.989 5.126 1.00 0.00 H new ATOM 330 N ARG A 25 63.612 5.960 0.128 1.00 0.00 N ATOM 331 CA ARG A 25 63.587 6.170 -1.319 1.00 0.00 C ATOM 332 C ARG A 25 62.250 5.744 -1.944 1.00 0.00 C ATOM 333 O ARG A 25 61.899 6.175 -3.041 1.00 0.00 O ATOM 334 CB ARG A 25 64.773 5.432 -1.949 1.00 0.00 C ATOM 335 CG ARG A 25 64.832 5.494 -3.467 1.00 0.00 C ATOM 336 CD ARG A 25 65.751 6.610 -3.942 1.00 0.00 C ATOM 337 NE ARG A 25 67.113 6.131 -4.189 1.00 0.00 N ATOM 338 CZ ARG A 25 68.124 6.266 -3.330 1.00 0.00 C ATOM 339 NH1 ARG A 25 67.939 6.847 -2.152 1.00 0.00 N ATOM 340 NH2 ARG A 25 69.326 5.811 -3.653 1.00 0.00 N ATOM 0 H ARG A 25 64.427 5.441 0.455 1.00 0.00 H new ATOM 0 HA ARG A 25 63.681 7.237 -1.522 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.697 5.848 -1.547 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.735 4.386 -1.644 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.184 4.539 -3.858 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.830 5.652 -3.865 1.00 0.00 H new ATOM 0 HD2 ARG A 25 65.349 7.047 -4.856 1.00 0.00 H new ATOM 0 HD3 ARG A 25 65.775 7.403 -3.194 1.00 0.00 H new ATOM 0 HE ARG A 25 67.300 5.664 -5.076 1.00 0.00 H new ATOM 0 HH11 ARG A 25 67.016 7.196 -1.895 1.00 0.00 H new ATOM 0 HH12 ARG A 25 68.720 6.945 -1.503 1.00 0.00 H new ATOM 0 HH21 ARG A 25 69.475 5.360 -4.556 1.00 0.00 H new ATOM 0 HH22 ARG A 25 70.102 5.912 -2.999 1.00 0.00 H new ATOM 354 N TYR A 26 61.502 4.921 -1.222 1.00 0.00 N ATOM 355 CA TYR A 26 60.185 4.454 -1.657 1.00 0.00 C ATOM 356 C TYR A 26 59.250 4.403 -0.453 1.00 0.00 C ATOM 357 O TYR A 26 58.527 3.429 -0.258 1.00 0.00 O ATOM 358 CB TYR A 26 60.271 3.062 -2.293 1.00 0.00 C ATOM 359 CG TYR A 26 61.078 2.999 -3.571 1.00 0.00 C ATOM 360 CD1 TYR A 26 60.949 3.972 -4.551 1.00 0.00 C ATOM 361 CD2 TYR A 26 61.960 1.951 -3.801 1.00 0.00 C ATOM 362 CE1 TYR A 26 61.676 3.904 -5.724 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.692 1.876 -4.968 1.00 0.00 C ATOM 364 CZ TYR A 26 62.547 2.856 -5.928 1.00 0.00 C ATOM 365 OH TYR A 26 63.273 2.785 -7.094 1.00 0.00 O ATOM 0 H TYR A 26 61.789 4.555 -0.314 1.00 0.00 H new ATOM 0 HA TYR A 26 59.803 5.148 -2.406 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.708 2.373 -1.570 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.261 2.709 -2.500 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.269 4.796 -4.395 1.00 0.00 H new ATOM 0 HD2 TYR A 26 62.075 1.181 -3.053 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.562 4.669 -6.478 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.375 1.055 -5.129 1.00 0.00 H new ATOM 0 HH TYR A 26 63.840 1.986 -7.078 1.00 0.00 H new ATOM 375 N GLY A 27 59.262 5.474 0.343 1.00 0.00 N ATOM 376 CA GLY A 27 58.424 5.544 1.535 1.00 0.00 C ATOM 377 C GLY A 27 57.045 4.933 1.355 1.00 0.00 C ATOM 378 O GLY A 27 56.328 5.250 0.406 1.00 0.00 O ATOM 0 H GLY A 27 59.840 6.299 0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.932 5.035 2.354 1.00 0.00 H new ATOM 0 HA3 GLY A 27 58.313 6.588 1.828 1.00 0.00 H new ATOM 382 N ALA A 28 56.690 4.032 2.270 1.00 0.00 N ATOM 383 CA ALA A 28 55.405 3.339 2.237 1.00 0.00 C ATOM 384 C ALA A 28 55.391 2.227 1.196 1.00 0.00 C ATOM 385 O ALA A 28 54.616 1.277 1.294 1.00 0.00 O ATOM 386 CB ALA A 28 54.267 4.319 1.984 1.00 0.00 C ATOM 0 H ALA A 28 57.285 3.763 3.054 1.00 0.00 H new ATOM 0 HA ALA A 28 55.259 2.880 3.215 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.320 3.780 1.964 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.244 5.063 2.780 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.422 4.817 1.027 1.00 0.00 H new ATOM 392 N LYS A 29 56.253 2.358 0.202 1.00 0.00 N ATOM 393 CA LYS A 29 56.361 1.397 -0.860 1.00 0.00 C ATOM 394 C LYS A 29 57.781 0.874 -0.974 1.00 0.00 C ATOM 395 O LYS A 29 58.182 0.381 -2.027 1.00 0.00 O ATOM 396 CB LYS A 29 55.964 2.049 -2.169 1.00 0.00 C ATOM 397 CG LYS A 29 55.359 1.073 -3.139 1.00 0.00 C ATOM 398 CD LYS A 29 53.989 1.528 -3.608 1.00 0.00 C ATOM 399 CE LYS A 29 52.940 1.344 -2.522 1.00 0.00 C ATOM 400 NZ LYS A 29 51.575 1.171 -3.091 1.00 0.00 N ATOM 0 H LYS A 29 56.898 3.143 0.117 1.00 0.00 H new ATOM 0 HA LYS A 29 55.698 0.561 -0.639 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.250 2.849 -1.971 1.00 0.00 H new ATOM 0 HB3 LYS A 29 56.842 2.510 -2.622 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.019 0.957 -3.999 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.276 0.094 -2.667 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.033 2.577 -3.899 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.700 0.963 -4.494 1.00 0.00 H new ATOM 0 HE2 LYS A 29 53.194 0.474 -1.916 1.00 0.00 H new ATOM 0 HE3 LYS A 29 52.950 2.208 -1.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 50.890 1.049 -2.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 51.322 2.012 -3.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 51.558 0.331 -3.704 1.00 0.00 H new ATOM 414 N CYS A 30 58.559 1.028 0.091 1.00 0.00 N ATOM 415 CA CYS A 30 59.954 0.618 0.052 1.00 0.00 C ATOM 416 C CYS A 30 60.196 -0.825 0.458 1.00 0.00 C ATOM 417 O CYS A 30 60.059 -1.200 1.622 1.00 0.00 O ATOM 418 CB CYS A 30 60.812 1.518 0.928 1.00 0.00 C ATOM 419 SG CYS A 30 60.353 1.516 2.695 1.00 0.00 S ATOM 0 H CYS A 30 58.253 1.427 0.978 1.00 0.00 H new ATOM 0 HA CYS A 30 60.238 0.710 -0.996 1.00 0.00 H new ATOM 0 HB2 CYS A 30 61.853 1.208 0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.749 2.539 0.550 1.00 0.00 H new ATOM 0 HG CYS A 30 59.924 0.335 3.031 1.00 0.00 H new ATOM 424 N GLN A 31 60.629 -1.604 -0.518 1.00 0.00 N ATOM 425 CA GLN A 31 60.990 -2.984 -0.327 1.00 0.00 C ATOM 426 C GLN A 31 62.503 -3.105 -0.486 1.00 0.00 C ATOM 427 O GLN A 31 63.123 -4.065 -0.029 1.00 0.00 O ATOM 428 CB GLN A 31 60.273 -3.871 -1.347 1.00 0.00 C ATOM 429 CG GLN A 31 59.788 -3.151 -2.604 1.00 0.00 C ATOM 430 CD GLN A 31 58.574 -3.818 -3.225 1.00 0.00 C ATOM 431 OE1 GLN A 31 57.673 -3.144 -3.725 1.00 0.00 O ATOM 432 NE2 GLN A 31 58.544 -5.145 -3.200 1.00 0.00 N ATOM 0 H GLN A 31 60.739 -1.282 -1.480 1.00 0.00 H new ATOM 0 HA GLN A 31 60.691 -3.314 0.668 1.00 0.00 H new ATOM 0 HB2 GLN A 31 60.947 -4.674 -1.644 1.00 0.00 H new ATOM 0 HB3 GLN A 31 59.416 -4.338 -0.861 1.00 0.00 H new ATOM 0 HG2 GLN A 31 59.544 -2.118 -2.356 1.00 0.00 H new ATOM 0 HG3 GLN A 31 60.595 -3.120 -3.336 1.00 0.00 H new ATOM 0 HE21 GLN A 31 59.312 -5.665 -2.775 1.00 0.00 H new ATOM 0 HE22 GLN A 31 57.753 -5.645 -3.605 1.00 0.00 H new ATOM 441 N PHE A 32 63.076 -2.093 -1.135 1.00 0.00 N ATOM 442 CA PHE A 32 64.504 -2.019 -1.388 1.00 0.00 C ATOM 443 C PHE A 32 64.890 -0.571 -1.701 1.00 0.00 C ATOM 444 O PHE A 32 64.202 0.356 -1.276 1.00 0.00 O ATOM 445 CB PHE A 32 64.883 -2.936 -2.551 1.00 0.00 C ATOM 446 CG PHE A 32 64.586 -4.386 -2.314 1.00 0.00 C ATOM 447 CD1 PHE A 32 63.348 -4.916 -2.632 1.00 0.00 C ATOM 448 CD2 PHE A 32 65.560 -5.230 -1.810 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.093 -6.264 -2.450 1.00 0.00 C ATOM 450 CE2 PHE A 32 65.309 -6.571 -1.620 1.00 0.00 C ATOM 451 CZ PHE A 32 64.076 -7.091 -1.943 1.00 0.00 C ATOM 0 H PHE A 32 62.553 -1.297 -1.501 1.00 0.00 H new ATOM 0 HA PHE A 32 65.046 -2.350 -0.502 1.00 0.00 H new ATOM 0 HB2 PHE A 32 64.351 -2.609 -3.444 1.00 0.00 H new ATOM 0 HB3 PHE A 32 65.948 -2.824 -2.755 1.00 0.00 H new ATOM 0 HD1 PHE A 32 62.575 -4.273 -3.025 1.00 0.00 H new ATOM 0 HD2 PHE A 32 66.532 -4.831 -1.562 1.00 0.00 H new ATOM 0 HE1 PHE A 32 62.125 -6.669 -2.705 1.00 0.00 H new ATOM 0 HE2 PHE A 32 66.078 -7.214 -1.218 1.00 0.00 H new ATOM 0 HZ PHE A 32 63.878 -8.143 -1.800 1.00 0.00 H new ATOM 461 N ALA A 33 65.975 -0.377 -2.459 1.00 0.00 N ATOM 462 CA ALA A 33 66.434 0.965 -2.832 1.00 0.00 C ATOM 463 C ALA A 33 66.317 1.931 -1.658 1.00 0.00 C ATOM 464 O ALA A 33 65.250 2.480 -1.418 1.00 0.00 O ATOM 465 CB ALA A 33 65.640 1.486 -4.021 1.00 0.00 C ATOM 0 H ALA A 33 66.552 -1.134 -2.826 1.00 0.00 H new ATOM 0 HA ALA A 33 67.485 0.895 -3.112 1.00 0.00 H new ATOM 0 HB1 ALA A 33 65.993 2.483 -4.285 1.00 0.00 H new ATOM 0 HB2 ALA A 33 65.775 0.816 -4.870 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.583 1.533 -3.760 1.00 0.00 H new ATOM 471 N HIS A 34 67.409 2.120 -0.928 1.00 0.00 N ATOM 472 CA HIS A 34 67.413 3.006 0.239 1.00 0.00 C ATOM 473 C HIS A 34 68.879 3.353 0.637 1.00 0.00 C ATOM 474 O HIS A 34 69.696 3.638 -0.238 1.00 0.00 O ATOM 475 CB HIS A 34 66.665 2.302 1.384 1.00 0.00 C ATOM 476 CG HIS A 34 65.244 2.699 1.609 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.326 3.088 0.658 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.593 2.731 2.778 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.167 3.333 1.301 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.298 3.119 2.592 1.00 0.00 N ATOM 0 H HIS A 34 68.306 1.673 -1.120 1.00 0.00 H new ATOM 0 HA HIS A 34 66.908 3.945 0.012 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.691 1.229 1.197 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.216 2.478 2.308 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.492 3.174 -0.345 1.00 0.00 H new ATOM 0 HD2 HIS A 34 65.031 2.484 3.734 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.256 3.660 0.822 1.00 0.00 H new ATOM 488 N GLY A 35 69.220 3.325 1.945 1.00 0.00 N ATOM 489 CA GLY A 35 70.566 3.626 2.389 1.00 0.00 C ATOM 490 C GLY A 35 71.581 2.648 1.846 1.00 0.00 C ATOM 491 O GLY A 35 71.944 2.697 0.671 1.00 0.00 O ATOM 0 H GLY A 35 68.570 3.095 2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.833 4.635 2.075 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.598 3.612 3.478 1.00 0.00 H new ATOM 495 N LEU A 36 72.021 1.742 2.713 1.00 0.00 N ATOM 496 CA LEU A 36 72.983 0.711 2.347 1.00 0.00 C ATOM 497 C LEU A 36 72.370 -0.180 1.259 1.00 0.00 C ATOM 498 O LEU A 36 71.818 0.332 0.287 1.00 0.00 O ATOM 499 CB LEU A 36 73.342 -0.089 3.610 1.00 0.00 C ATOM 500 CG LEU A 36 74.783 -0.605 3.678 1.00 0.00 C ATOM 501 CD1 LEU A 36 75.402 -0.257 5.022 1.00 0.00 C ATOM 502 CD2 LEU A 36 74.831 -2.108 3.443 1.00 0.00 C ATOM 0 H LEU A 36 71.721 1.702 3.687 1.00 0.00 H new ATOM 0 HA LEU A 36 73.898 1.146 1.945 1.00 0.00 H new ATOM 0 HB2 LEU A 36 73.158 0.540 4.481 1.00 0.00 H new ATOM 0 HB3 LEU A 36 72.666 -0.941 3.683 1.00 0.00 H new ATOM 0 HG LEU A 36 75.360 -0.120 2.890 1.00 0.00 H new ATOM 0 HD11 LEU A 36 76.426 -0.629 5.058 1.00 0.00 H new ATOM 0 HD12 LEU A 36 75.404 0.825 5.152 1.00 0.00 H new ATOM 0 HD13 LEU A 36 74.820 -0.717 5.821 1.00 0.00 H new ATOM 0 HD21 LEU A 36 75.864 -2.452 3.496 1.00 0.00 H new ATOM 0 HD22 LEU A 36 74.240 -2.615 4.206 1.00 0.00 H new ATOM 0 HD23 LEU A 36 74.423 -2.336 2.458 1.00 0.00 H new ATOM 514 N GLY A 37 72.415 -1.502 1.429 1.00 0.00 N ATOM 515 CA GLY A 37 71.810 -2.378 0.464 1.00 0.00 C ATOM 516 C GLY A 37 72.774 -3.001 -0.514 1.00 0.00 C ATOM 517 O GLY A 37 72.377 -3.805 -1.357 1.00 0.00 O ATOM 0 H GLY A 37 72.860 -1.970 2.218 1.00 0.00 H new ATOM 0 HA2 GLY A 37 71.286 -3.174 0.994 1.00 0.00 H new ATOM 0 HA3 GLY A 37 71.059 -1.819 -0.094 1.00 0.00 H new