USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=11 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 88:sc= -4.19 USER MOD Set 1.2: A 19 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 24 CYS SG : rot 180:sc= -0.145 USER MOD Set 1.4: A 30 CYS SG : rot -173:sc= 0.0964 USER MOD Set 1.5: A 34 HIS : no HE2:sc= -27.5! C(o=-32!,f=-39!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -111:sc= 0.386 (180deg=-0.396) USER MOD Set 2.2: A 26 TYR OH : rot 30:sc= -0.106 USER MOD Single : A 12 THR OG1 : rot -16:sc= 0.968 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 165:sc= 0 USER MOD Single : A 21 SER OG : 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 113 N LYS A 11 65.492 -5.581 -5.891 1.00 0.00 N ATOM 114 CA LYS A 11 66.832 -5.049 -5.775 1.00 0.00 C ATOM 115 C LYS A 11 67.637 -5.801 -4.728 1.00 0.00 C ATOM 116 O LYS A 11 67.289 -6.909 -4.320 1.00 0.00 O ATOM 117 CB LYS A 11 66.788 -3.568 -5.411 1.00 0.00 C ATOM 118 CG LYS A 11 65.705 -2.787 -6.125 1.00 0.00 C ATOM 119 CD LYS A 11 65.993 -1.300 -6.072 1.00 0.00 C ATOM 120 CE LYS A 11 65.418 -0.580 -7.274 1.00 0.00 C ATOM 121 NZ LYS A 11 66.138 0.692 -7.548 1.00 0.00 N ATOM 0 HA LYS A 11 67.318 -5.172 -6.743 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.640 -3.474 -4.335 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.755 -3.120 -5.640 1.00 0.00 H new ATOM 0 HG2 LYS A 11 65.639 -3.113 -7.163 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.738 -2.992 -5.665 1.00 0.00 H new ATOM 0 HD2 LYS A 11 65.572 -0.879 -5.159 1.00 0.00 H new ATOM 0 HD3 LYS A 11 67.070 -1.138 -6.031 1.00 0.00 H new ATOM 0 HE2 LYS A 11 65.477 -1.228 -8.149 1.00 0.00 H new ATOM 0 HE3 LYS A 11 64.362 -0.371 -7.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 65.513 1.497 -7.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 66.985 0.748 -6.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 66.420 0.723 -8.549 1.00 0.00 H new ATOM 135 N THR A 12 68.727 -5.177 -4.304 1.00 0.00 N ATOM 136 CA THR A 12 69.610 -5.758 -3.311 1.00 0.00 C ATOM 137 C THR A 12 69.853 -4.807 -2.137 1.00 0.00 C ATOM 138 O THR A 12 70.620 -5.120 -1.228 1.00 0.00 O ATOM 139 CB THR A 12 70.936 -6.126 -3.963 1.00 0.00 C ATOM 140 OG1 THR A 12 71.871 -6.548 -2.992 1.00 0.00 O ATOM 141 CG2 THR A 12 71.554 -4.988 -4.742 1.00 0.00 C ATOM 0 H THR A 12 69.020 -4.259 -4.638 1.00 0.00 H new ATOM 0 HA THR A 12 69.128 -6.652 -2.915 1.00 0.00 H new ATOM 0 HB THR A 12 70.704 -6.933 -4.659 1.00 0.00 H new ATOM 0 HG1 THR A 12 71.565 -6.273 -2.102 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.496 -5.317 -5.181 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.873 -4.678 -5.535 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.739 -4.147 -4.073 1.00 0.00 H new ATOM 149 N GLU A 13 69.217 -3.640 -2.159 1.00 0.00 N ATOM 150 CA GLU A 13 69.389 -2.670 -1.101 1.00 0.00 C ATOM 151 C GLU A 13 68.488 -2.979 0.108 1.00 0.00 C ATOM 152 O GLU A 13 67.919 -4.064 0.192 1.00 0.00 O ATOM 153 CB GLU A 13 69.141 -1.267 -1.638 1.00 0.00 C ATOM 154 CG GLU A 13 70.421 -0.502 -1.960 1.00 0.00 C ATOM 155 CD GLU A 13 70.317 0.332 -3.223 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.657 1.391 -3.181 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.899 -0.072 -4.250 1.00 0.00 O ATOM 0 H GLU A 13 68.580 -3.350 -2.901 1.00 0.00 H new ATOM 0 HA GLU A 13 70.418 -2.729 -0.746 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.531 -1.334 -2.539 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.565 -0.703 -0.905 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.668 0.149 -1.122 1.00 0.00 H new ATOM 0 HG3 GLU A 13 71.243 -1.210 -2.067 1.00 0.00 H new ATOM 164 N LEU A 14 68.387 -2.041 1.055 1.00 0.00 N ATOM 165 CA LEU A 14 67.572 -2.252 2.260 1.00 0.00 C ATOM 166 C LEU A 14 67.243 -0.940 2.979 1.00 0.00 C ATOM 167 O LEU A 14 67.974 0.038 2.872 1.00 0.00 O ATOM 168 CB LEU A 14 68.295 -3.181 3.246 1.00 0.00 C ATOM 169 CG LEU A 14 69.814 -3.019 3.355 1.00 0.00 C ATOM 170 CD1 LEU A 14 70.507 -3.578 2.136 1.00 0.00 C ATOM 171 CD2 LEU A 14 70.210 -1.568 3.575 1.00 0.00 C ATOM 0 H LEU A 14 68.854 -1.135 1.014 1.00 0.00 H new ATOM 0 HA LEU A 14 66.640 -2.706 1.924 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.865 -3.028 4.236 1.00 0.00 H new ATOM 0 HB3 LEU A 14 68.082 -4.211 2.961 1.00 0.00 H new ATOM 0 HG LEU A 14 70.137 -3.587 4.227 1.00 0.00 H new ATOM 0 HD11 LEU A 14 71.585 -3.450 2.239 1.00 0.00 H new ATOM 0 HD12 LEU A 14 70.275 -4.639 2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 14 70.162 -3.049 1.247 1.00 0.00 H new ATOM 0 HD21 LEU A 14 71.295 -1.494 3.647 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.860 -0.964 2.738 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.759 -1.204 4.498 1.00 0.00 H new ATOM 183 N CYS A 15 66.148 -0.938 3.733 1.00 0.00 N ATOM 184 CA CYS A 15 65.731 0.237 4.481 1.00 0.00 C ATOM 185 C CYS A 15 66.584 0.379 5.747 1.00 0.00 C ATOM 186 O CYS A 15 66.194 -0.090 6.814 1.00 0.00 O ATOM 187 CB CYS A 15 64.230 0.127 4.840 1.00 0.00 C ATOM 188 SG CYS A 15 63.474 1.628 5.573 1.00 0.00 S ATOM 0 H CYS A 15 65.532 -1.744 3.841 1.00 0.00 H new ATOM 0 HA CYS A 15 65.874 1.126 3.867 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.678 -0.131 3.937 1.00 0.00 H new ATOM 0 HB3 CYS A 15 64.102 -0.700 5.539 1.00 0.00 H new ATOM 0 HG CYS A 15 63.047 2.406 4.624 1.00 0.00 H new ATOM 193 N ARG A 16 67.758 1.016 5.625 1.00 0.00 N ATOM 194 CA ARG A 16 68.667 1.178 6.738 1.00 0.00 C ATOM 195 C ARG A 16 68.167 2.178 7.781 1.00 0.00 C ATOM 196 O ARG A 16 67.314 1.851 8.608 1.00 0.00 O ATOM 197 CB ARG A 16 70.032 1.602 6.193 1.00 0.00 C ATOM 198 CG ARG A 16 70.908 0.423 5.830 1.00 0.00 C ATOM 199 CD ARG A 16 72.031 0.249 6.825 1.00 0.00 C ATOM 200 NE ARG A 16 73.329 0.572 6.244 1.00 0.00 N ATOM 201 CZ ARG A 16 74.228 1.365 6.820 1.00 0.00 C ATOM 202 NH1 ARG A 16 73.971 1.947 7.985 1.00 0.00 N ATOM 203 NH2 ARG A 16 75.393 1.573 6.225 1.00 0.00 N ATOM 0 H ARG A 16 68.090 1.426 4.752 1.00 0.00 H new ATOM 0 HA ARG A 16 68.741 0.222 7.256 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.888 2.228 5.312 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.542 2.213 6.938 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.305 -0.484 5.796 1.00 0.00 H new ATOM 0 HG3 ARG A 16 71.322 0.568 4.832 1.00 0.00 H new ATOM 0 HD2 ARG A 16 71.852 0.888 7.690 1.00 0.00 H new ATOM 0 HD3 ARG A 16 72.041 -0.780 7.185 1.00 0.00 H new ATOM 0 HE ARG A 16 73.562 0.164 5.339 1.00 0.00 H new ATOM 0 HH11 ARG A 16 73.076 1.788 8.448 1.00 0.00 H new ATOM 0 HH12 ARG A 16 74.668 2.553 8.417 1.00 0.00 H new ATOM 0 HH21 ARG A 16 75.596 1.126 5.331 1.00 0.00 H new ATOM 0 HH22 ARG A 16 76.087 2.180 6.661 1.00 0.00 H new ATOM 217 N THR A 17 68.716 3.391 7.748 1.00 0.00 N ATOM 218 CA THR A 17 68.343 4.437 8.686 1.00 0.00 C ATOM 219 C THR A 17 67.007 5.040 8.290 1.00 0.00 C ATOM 220 O THR A 17 66.276 5.595 9.106 1.00 0.00 O ATOM 221 CB THR A 17 69.424 5.524 8.734 1.00 0.00 C ATOM 222 OG1 THR A 17 69.148 6.455 9.764 1.00 0.00 O ATOM 223 CG2 THR A 17 69.567 6.301 7.440 1.00 0.00 C ATOM 0 H THR A 17 69.427 3.671 7.073 1.00 0.00 H new ATOM 0 HA THR A 17 68.250 3.998 9.680 1.00 0.00 H new ATOM 0 HB THR A 17 70.357 4.990 8.916 1.00 0.00 H new ATOM 0 HG1 THR A 17 69.848 7.141 9.782 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.350 7.051 7.551 1.00 0.00 H new ATOM 0 HG22 THR A 17 69.831 5.618 6.633 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.623 6.793 7.205 1.00 0.00 H new ATOM 231 N TYR A 18 66.702 4.887 7.019 1.00 0.00 N ATOM 232 CA TYR A 18 65.488 5.371 6.418 1.00 0.00 C ATOM 233 C TYR A 18 64.268 5.005 7.261 1.00 0.00 C ATOM 234 O TYR A 18 63.447 5.859 7.585 1.00 0.00 O ATOM 235 CB TYR A 18 65.399 4.726 5.049 1.00 0.00 C ATOM 236 CG TYR A 18 66.404 5.248 4.036 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.708 5.601 4.387 1.00 0.00 C ATOM 238 CD2 TYR A 18 66.028 5.416 2.718 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.587 6.093 3.450 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.900 5.915 1.778 1.00 0.00 C ATOM 241 CZ TYR A 18 68.183 6.248 2.148 1.00 0.00 C ATOM 242 OH TYR A 18 69.064 6.739 1.210 1.00 0.00 O ATOM 0 H TYR A 18 67.314 4.407 6.359 1.00 0.00 H new ATOM 0 HA TYR A 18 65.503 6.458 6.346 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.539 3.651 5.159 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.394 4.878 4.655 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.032 5.486 5.411 1.00 0.00 H new ATOM 0 HD2 TYR A 18 65.025 5.149 2.418 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.594 6.357 3.739 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.579 6.045 0.755 1.00 0.00 H new ATOM 0 HH TYR A 18 68.714 6.566 0.311 1.00 0.00 H new ATOM 252 N SER A 19 64.167 3.721 7.602 1.00 0.00 N ATOM 253 CA SER A 19 63.057 3.194 8.403 1.00 0.00 C ATOM 254 C SER A 19 62.749 4.047 9.635 1.00 0.00 C ATOM 255 O SER A 19 61.701 3.881 10.261 1.00 0.00 O ATOM 256 CB SER A 19 63.357 1.757 8.831 1.00 0.00 C ATOM 257 OG SER A 19 62.174 0.981 8.884 1.00 0.00 O ATOM 0 H SER A 19 64.851 3.015 7.332 1.00 0.00 H new ATOM 0 HA SER A 19 62.172 3.221 7.768 1.00 0.00 H new ATOM 0 HB2 SER A 19 64.060 1.306 8.131 1.00 0.00 H new ATOM 0 HB3 SER A 19 63.838 1.759 9.809 1.00 0.00 H new ATOM 0 HG SER A 19 62.395 0.067 9.159 1.00 0.00 H new ATOM 263 N GLU A 20 63.647 4.965 9.971 1.00 0.00 N ATOM 264 CA GLU A 20 63.455 5.843 11.116 1.00 0.00 C ATOM 265 C GLU A 20 62.913 7.185 10.666 1.00 0.00 C ATOM 266 O GLU A 20 63.235 8.232 11.231 1.00 0.00 O ATOM 267 CB GLU A 20 64.760 6.026 11.877 1.00 0.00 C ATOM 268 CG GLU A 20 64.650 5.570 13.310 1.00 0.00 C ATOM 269 CD GLU A 20 65.427 6.455 14.266 1.00 0.00 C ATOM 270 OE1 GLU A 20 66.672 6.472 14.180 1.00 0.00 O ATOM 271 OE2 GLU A 20 64.789 7.136 15.097 1.00 0.00 O ATOM 0 H GLU A 20 64.518 5.120 9.464 1.00 0.00 H new ATOM 0 HA GLU A 20 62.730 5.381 11.786 1.00 0.00 H new ATOM 0 HB2 GLU A 20 65.551 5.466 11.379 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.049 7.077 11.853 1.00 0.00 H new ATOM 0 HG2 GLU A 20 63.600 5.558 13.604 1.00 0.00 H new ATOM 0 HG3 GLU A 20 65.015 4.546 13.391 1.00 0.00 H new ATOM 278 N SER A 21 62.087 7.129 9.638 1.00 0.00 N ATOM 279 CA SER A 21 61.470 8.322 9.066 1.00 0.00 C ATOM 280 C SER A 21 62.505 9.206 8.374 1.00 0.00 C ATOM 281 O SER A 21 62.247 10.377 8.103 1.00 0.00 O ATOM 282 CB SER A 21 60.751 9.121 10.153 1.00 0.00 C ATOM 283 OG SER A 21 59.358 9.152 9.915 1.00 0.00 O ATOM 0 H SER A 21 61.822 6.260 9.174 1.00 0.00 H new ATOM 0 HA SER A 21 60.746 7.995 8.320 1.00 0.00 H new ATOM 0 HB2 SER A 21 60.948 8.676 11.128 1.00 0.00 H new ATOM 0 HB3 SER A 21 61.142 10.138 10.182 1.00 0.00 H new ATOM 0 HG SER A 21 58.917 9.667 10.623 1.00 0.00 H new ATOM 289 N GLY A 22 63.675 8.646 8.088 1.00 0.00 N ATOM 290 CA GLY A 22 64.718 9.406 7.436 1.00 0.00 C ATOM 291 C GLY A 22 64.327 9.869 6.049 1.00 0.00 C ATOM 292 O GLY A 22 63.772 10.956 5.874 1.00 0.00 O ATOM 0 H GLY A 22 63.917 7.678 8.298 1.00 0.00 H new ATOM 0 HA2 GLY A 22 64.965 10.274 8.047 1.00 0.00 H new ATOM 0 HA3 GLY A 22 65.619 8.796 7.370 1.00 0.00 H new ATOM 296 N ARG A 23 64.646 9.039 5.076 1.00 0.00 N ATOM 297 CA ARG A 23 64.367 9.323 3.674 1.00 0.00 C ATOM 298 C ARG A 23 63.312 8.383 3.109 1.00 0.00 C ATOM 299 O ARG A 23 62.214 8.795 2.739 1.00 0.00 O ATOM 300 CB ARG A 23 65.646 9.173 2.866 1.00 0.00 C ATOM 301 CG ARG A 23 65.560 9.727 1.454 1.00 0.00 C ATOM 302 CD ARG A 23 65.455 8.615 0.413 1.00 0.00 C ATOM 303 NE ARG A 23 65.490 9.136 -0.951 1.00 0.00 N ATOM 304 CZ ARG A 23 66.592 9.200 -1.692 1.00 0.00 C ATOM 305 NH1 ARG A 23 67.755 8.779 -1.210 1.00 0.00 N ATOM 306 NH2 ARG A 23 66.536 9.688 -2.922 1.00 0.00 N ATOM 0 H ARG A 23 65.108 8.143 5.232 1.00 0.00 H new ATOM 0 HA ARG A 23 63.987 10.343 3.608 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.456 9.677 3.393 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.908 8.116 2.814 1.00 0.00 H new ATOM 0 HG2 ARG A 23 64.693 10.383 1.373 1.00 0.00 H new ATOM 0 HG3 ARG A 23 66.441 10.335 1.248 1.00 0.00 H new ATOM 0 HD2 ARG A 23 66.274 7.910 0.553 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.528 8.062 0.566 1.00 0.00 H new ATOM 0 HE ARG A 23 64.617 9.471 -1.359 1.00 0.00 H new ATOM 0 HH11 ARG A 23 67.809 8.402 -0.264 1.00 0.00 H new ATOM 0 HH12 ARG A 23 68.595 8.832 -1.786 1.00 0.00 H new ATOM 0 HH21 ARG A 23 65.647 10.015 -3.301 1.00 0.00 H new ATOM 0 HH22 ARG A 23 67.382 9.737 -3.490 1.00 0.00 H new ATOM 320 N CYS A 24 63.678 7.122 3.053 1.00 0.00 N ATOM 321 CA CYS A 24 62.824 6.069 2.516 1.00 0.00 C ATOM 322 C CYS A 24 62.597 6.323 1.026 1.00 0.00 C ATOM 323 O CYS A 24 61.579 6.893 0.622 1.00 0.00 O ATOM 324 CB CYS A 24 61.492 5.975 3.257 1.00 0.00 C ATOM 325 SG CYS A 24 61.472 4.828 4.685 1.00 0.00 S ATOM 0 H CYS A 24 64.585 6.788 3.380 1.00 0.00 H new ATOM 0 HA CYS A 24 63.327 5.112 2.656 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.219 6.970 3.607 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.723 5.663 2.550 1.00 0.00 H new ATOM 0 HG CYS A 24 60.292 4.836 5.232 1.00 0.00 H new ATOM 330 N ARG A 25 63.578 5.906 0.225 1.00 0.00 N ATOM 331 CA ARG A 25 63.556 6.082 -1.230 1.00 0.00 C ATOM 332 C ARG A 25 62.295 5.477 -1.865 1.00 0.00 C ATOM 333 O ARG A 25 61.973 5.761 -3.016 1.00 0.00 O ATOM 334 CB ARG A 25 64.837 5.463 -1.817 1.00 0.00 C ATOM 335 CG ARG A 25 64.970 5.557 -3.335 1.00 0.00 C ATOM 336 CD ARG A 25 65.601 6.874 -3.778 1.00 0.00 C ATOM 337 NE ARG A 25 67.068 6.856 -3.681 1.00 0.00 N ATOM 338 CZ ARG A 25 67.862 6.041 -4.383 1.00 0.00 C ATOM 339 NH1 ARG A 25 67.349 5.212 -5.279 1.00 0.00 N ATOM 340 NH2 ARG A 25 69.177 6.063 -4.196 1.00 0.00 N ATOM 0 H ARG A 25 64.415 5.434 0.568 1.00 0.00 H new ATOM 0 HA ARG A 25 63.525 7.147 -1.460 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.699 5.952 -1.362 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.878 4.412 -1.529 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.575 4.726 -3.697 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.985 5.456 -3.791 1.00 0.00 H new ATOM 0 HD2 ARG A 25 65.311 7.084 -4.807 1.00 0.00 H new ATOM 0 HD3 ARG A 25 65.209 7.685 -3.164 1.00 0.00 H new ATOM 0 HE ARG A 25 67.510 7.510 -3.034 1.00 0.00 H new ATOM 0 HH11 ARG A 25 66.342 5.192 -5.438 1.00 0.00 H new ATOM 0 HH12 ARG A 25 67.961 4.593 -5.811 1.00 0.00 H new ATOM 0 HH21 ARG A 25 69.585 6.703 -3.515 1.00 0.00 H new ATOM 0 HH22 ARG A 25 69.779 5.439 -4.734 1.00 0.00 H new ATOM 354 N TYR A 26 61.579 4.669 -1.101 1.00 0.00 N ATOM 355 CA TYR A 26 60.341 4.042 -1.556 1.00 0.00 C ATOM 356 C TYR A 26 59.334 4.070 -0.415 1.00 0.00 C ATOM 357 O TYR A 26 58.754 3.051 -0.058 1.00 0.00 O ATOM 358 CB TYR A 26 60.590 2.588 -1.964 1.00 0.00 C ATOM 359 CG TYR A 26 61.382 2.395 -3.231 1.00 0.00 C ATOM 360 CD1 TYR A 26 61.346 3.323 -4.260 1.00 0.00 C ATOM 361 CD2 TYR A 26 62.170 1.262 -3.394 1.00 0.00 C ATOM 362 CE1 TYR A 26 62.072 3.129 -5.416 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.894 1.062 -4.543 1.00 0.00 C ATOM 364 CZ TYR A 26 62.847 1.999 -5.553 1.00 0.00 C ATOM 365 OH TYR A 26 63.575 1.800 -6.705 1.00 0.00 O ATOM 0 H TYR A 26 61.837 4.426 -0.145 1.00 0.00 H new ATOM 0 HA TYR A 26 59.962 4.588 -2.420 1.00 0.00 H new ATOM 0 HB2 TYR A 26 61.112 2.085 -1.150 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.627 2.092 -2.080 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.740 4.211 -4.155 1.00 0.00 H new ATOM 0 HD2 TYR A 26 62.213 0.527 -2.604 1.00 0.00 H new ATOM 0 HE1 TYR A 26 62.033 3.860 -6.210 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.498 0.174 -4.655 1.00 0.00 H new ATOM 0 HH TYR A 26 63.829 2.667 -7.085 1.00 0.00 H new ATOM 375 N GLY A 27 59.125 5.251 0.145 1.00 0.00 N ATOM 376 CA GLY A 27 58.206 5.401 1.260 1.00 0.00 C ATOM 377 C GLY A 27 56.953 4.547 1.158 1.00 0.00 C ATOM 378 O GLY A 27 56.149 4.701 0.237 1.00 0.00 O ATOM 0 H GLY A 27 59.577 6.115 -0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.729 5.149 2.183 1.00 0.00 H new ATOM 0 HA3 GLY A 27 57.913 6.448 1.335 1.00 0.00 H new ATOM 382 N ALA A 28 56.805 3.636 2.125 1.00 0.00 N ATOM 383 CA ALA A 28 55.659 2.731 2.197 1.00 0.00 C ATOM 384 C ALA A 28 55.777 1.550 1.234 1.00 0.00 C ATOM 385 O ALA A 28 55.081 0.544 1.387 1.00 0.00 O ATOM 386 CB ALA A 28 54.365 3.499 1.954 1.00 0.00 C ATOM 0 H ALA A 28 57.479 3.507 2.880 1.00 0.00 H new ATOM 0 HA ALA A 28 55.644 2.311 3.203 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.519 2.814 2.010 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.255 4.275 2.712 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.395 3.958 0.966 1.00 0.00 H new ATOM 392 N LYS A 29 56.641 1.682 0.242 1.00 0.00 N ATOM 393 CA LYS A 29 56.843 0.658 -0.749 1.00 0.00 C ATOM 394 C LYS A 29 58.290 0.181 -0.783 1.00 0.00 C ATOM 395 O LYS A 29 58.694 -0.521 -1.714 1.00 0.00 O ATOM 396 CB LYS A 29 56.489 1.223 -2.109 1.00 0.00 C ATOM 397 CG LYS A 29 56.046 0.183 -3.097 1.00 0.00 C ATOM 398 CD LYS A 29 55.206 0.810 -4.188 1.00 0.00 C ATOM 399 CE LYS A 29 55.988 1.892 -4.917 1.00 0.00 C ATOM 400 NZ LYS A 29 56.693 1.351 -6.110 1.00 0.00 N ATOM 0 H LYS A 29 57.221 2.510 0.107 1.00 0.00 H new ATOM 0 HA LYS A 29 56.209 -0.191 -0.494 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.695 1.961 -1.991 1.00 0.00 H new ATOM 0 HB3 LYS A 29 57.355 1.748 -2.511 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.917 -0.304 -3.536 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.471 -0.590 -2.587 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.890 0.044 -4.896 1.00 0.00 H new ATOM 0 HD3 LYS A 29 54.301 1.237 -3.756 1.00 0.00 H new ATOM 0 HE2 LYS A 29 55.309 2.687 -5.225 1.00 0.00 H new ATOM 0 HE3 LYS A 29 56.713 2.338 -4.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 57.215 2.117 -6.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 57.359 0.609 -5.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 55.998 0.948 -6.771 1.00 0.00 H new ATOM 414 N CYS A 30 59.079 0.593 0.200 1.00 0.00 N ATOM 415 CA CYS A 30 60.489 0.241 0.216 1.00 0.00 C ATOM 416 C CYS A 30 60.769 -1.197 0.600 1.00 0.00 C ATOM 417 O CYS A 30 60.285 -1.710 1.608 1.00 0.00 O ATOM 418 CB CYS A 30 61.281 1.161 1.135 1.00 0.00 C ATOM 419 SG CYS A 30 60.652 1.286 2.844 1.00 0.00 S ATOM 0 H CYS A 30 58.770 1.164 0.987 1.00 0.00 H new ATOM 0 HA CYS A 30 60.813 0.367 -0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 30 62.313 0.812 1.170 1.00 0.00 H new ATOM 0 HB3 CYS A 30 61.297 2.159 0.697 1.00 0.00 H new ATOM 0 HG CYS A 30 61.313 2.205 3.484 1.00 0.00 H new ATOM 424 N GLN A 31 61.592 -1.818 -0.222 1.00 0.00 N ATOM 425 CA GLN A 31 62.031 -3.183 -0.023 1.00 0.00 C ATOM 426 C GLN A 31 63.540 -3.276 -0.189 1.00 0.00 C ATOM 427 O GLN A 31 64.154 -4.271 0.192 1.00 0.00 O ATOM 428 CB GLN A 31 61.354 -4.130 -1.001 1.00 0.00 C ATOM 429 CG GLN A 31 60.545 -5.207 -0.309 1.00 0.00 C ATOM 430 CD GLN A 31 60.360 -6.455 -1.152 1.00 0.00 C ATOM 431 OE1 GLN A 31 60.905 -7.512 -0.840 1.00 0.00 O ATOM 432 NE2 GLN A 31 59.597 -6.337 -2.231 1.00 0.00 N ATOM 0 H GLN A 31 61.979 -1.381 -1.058 1.00 0.00 H new ATOM 0 HA GLN A 31 61.754 -3.478 0.989 1.00 0.00 H new ATOM 0 HB2 GLN A 31 60.701 -3.558 -1.660 1.00 0.00 H new ATOM 0 HB3 GLN A 31 62.111 -4.598 -1.630 1.00 0.00 H new ATOM 0 HG2 GLN A 31 61.038 -5.478 0.625 1.00 0.00 H new ATOM 0 HG3 GLN A 31 59.566 -4.805 -0.048 1.00 0.00 H new ATOM 0 HE21 GLN A 31 59.163 -5.441 -2.453 1.00 0.00 H new ATOM 0 HE22 GLN A 31 59.444 -7.142 -2.838 1.00 0.00 H new ATOM 441 N PHE A 32 64.133 -2.232 -0.766 1.00 0.00 N ATOM 442 CA PHE A 32 65.561 -2.215 -1.000 1.00 0.00 C ATOM 443 C PHE A 32 66.118 -0.807 -1.177 1.00 0.00 C ATOM 444 O PHE A 32 66.695 -0.256 -0.246 1.00 0.00 O ATOM 445 CB PHE A 32 65.889 -3.015 -2.243 1.00 0.00 C ATOM 446 CG PHE A 32 65.592 -4.479 -2.152 1.00 0.00 C ATOM 447 CD1 PHE A 32 64.356 -4.975 -2.534 1.00 0.00 C ATOM 448 CD2 PHE A 32 66.568 -5.364 -1.735 1.00 0.00 C ATOM 449 CE1 PHE A 32 64.103 -6.336 -2.501 1.00 0.00 C ATOM 450 CE2 PHE A 32 66.319 -6.724 -1.691 1.00 0.00 C ATOM 451 CZ PHE A 32 65.084 -7.210 -2.079 1.00 0.00 C ATOM 0 H PHE A 32 63.642 -1.394 -1.076 1.00 0.00 H new ATOM 0 HA PHE A 32 66.023 -2.653 -0.115 1.00 0.00 H new ATOM 0 HB2 PHE A 32 65.332 -2.598 -3.082 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.948 -2.888 -2.469 1.00 0.00 H new ATOM 0 HD1 PHE A 32 63.583 -4.294 -2.860 1.00 0.00 H new ATOM 0 HD2 PHE A 32 67.537 -4.989 -1.440 1.00 0.00 H new ATOM 0 HE1 PHE A 32 63.138 -6.713 -2.806 1.00 0.00 H new ATOM 0 HE2 PHE A 32 67.087 -7.404 -1.354 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.888 -8.272 -2.052 1.00 0.00 H new ATOM 461 N ALA A 33 65.991 -0.253 -2.397 1.00 0.00 N ATOM 462 CA ALA A 33 66.534 1.075 -2.706 1.00 0.00 C ATOM 463 C ALA A 33 66.381 2.016 -1.530 1.00 0.00 C ATOM 464 O ALA A 33 65.299 2.525 -1.272 1.00 0.00 O ATOM 465 CB ALA A 33 65.883 1.672 -3.942 1.00 0.00 C ATOM 0 H ALA A 33 65.518 -0.705 -3.179 1.00 0.00 H new ATOM 0 HA ALA A 33 67.597 0.945 -2.911 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.310 2.655 -4.139 1.00 0.00 H new ATOM 0 HB2 ALA A 33 66.061 1.020 -4.798 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.810 1.769 -3.777 1.00 0.00 H new ATOM 471 N HIS A 34 67.481 2.225 -0.824 1.00 0.00 N ATOM 472 CA HIS A 34 67.509 3.086 0.352 1.00 0.00 C ATOM 473 C HIS A 34 68.975 3.405 0.717 1.00 0.00 C ATOM 474 O HIS A 34 69.863 3.313 -0.135 1.00 0.00 O ATOM 475 CB HIS A 34 66.823 2.361 1.511 1.00 0.00 C ATOM 476 CG HIS A 34 65.402 2.722 1.767 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.465 3.060 0.822 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.771 2.765 2.943 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.314 3.291 1.470 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.458 3.113 2.766 1.00 0.00 N ATOM 0 H HIS A 34 68.382 1.803 -1.049 1.00 0.00 H new ATOM 0 HA HIS A 34 66.985 4.020 0.148 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.875 1.289 1.322 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.394 2.552 2.420 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.616 3.124 -0.185 1.00 0.00 H new ATOM 0 HD2 HIS A 34 65.230 2.555 3.898 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.391 3.584 0.992 1.00 0.00 H new ATOM 488 N GLY A 35 69.233 3.722 1.990 1.00 0.00 N ATOM 489 CA GLY A 35 70.573 4.011 2.445 1.00 0.00 C ATOM 490 C GLY A 35 71.480 2.831 2.295 1.00 0.00 C ATOM 491 O GLY A 35 71.485 1.933 3.134 1.00 0.00 O ATOM 0 H GLY A 35 68.520 3.782 2.717 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.975 4.852 1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.543 4.315 3.491 1.00 0.00 H new ATOM 495 N LEU A 36 72.238 2.814 1.222 1.00 0.00 N ATOM 496 CA LEU A 36 73.141 1.720 0.968 1.00 0.00 C ATOM 497 C LEU A 36 72.371 0.418 0.880 1.00 0.00 C ATOM 498 O LEU A 36 71.214 0.330 1.289 1.00 0.00 O ATOM 499 CB LEU A 36 74.175 1.620 2.082 1.00 0.00 C ATOM 500 CG LEU A 36 75.468 0.919 1.686 1.00 0.00 C ATOM 501 CD1 LEU A 36 76.664 1.750 2.112 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.528 -0.472 2.300 1.00 0.00 C ATOM 0 H LEU A 36 72.246 3.547 0.512 1.00 0.00 H new ATOM 0 HA LEU A 36 73.649 1.905 0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.414 2.625 2.429 1.00 0.00 H new ATOM 0 HB3 LEU A 36 73.732 1.088 2.924 1.00 0.00 H new ATOM 0 HG LEU A 36 75.492 0.811 0.602 1.00 0.00 H new ATOM 0 HD11 LEU A 36 77.583 1.239 1.824 1.00 0.00 H new ATOM 0 HD12 LEU A 36 76.622 2.724 1.625 1.00 0.00 H new ATOM 0 HD13 LEU A 36 76.647 1.884 3.194 1.00 0.00 H new ATOM 0 HD21 LEU A 36 76.458 -0.959 2.007 1.00 0.00 H new ATOM 0 HD22 LEU A 36 75.486 -0.392 3.386 1.00 0.00 H new ATOM 0 HD23 LEU A 36 74.682 -1.062 1.947 1.00 0.00 H new ATOM 514 N GLY A 37 73.012 -0.589 0.342 1.00 0.00 N ATOM 515 CA GLY A 37 72.375 -1.863 0.219 1.00 0.00 C ATOM 516 C GLY A 37 73.007 -2.743 -0.825 1.00 0.00 C ATOM 517 O GLY A 37 72.774 -2.584 -2.025 1.00 0.00 O ATOM 0 H GLY A 37 73.967 -0.546 -0.014 1.00 0.00 H new ATOM 0 HA2 GLY A 37 72.407 -2.372 1.182 1.00 0.00 H new ATOM 0 HA3 GLY A 37 71.324 -1.714 -0.028 1.00 0.00 H new