USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 268 hydrogens (2 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 Single : A 237 THR OG1 : rot -40:sc= 0.392 USER MOD Single : A 239 SER OG : rot 180:sc= 0 USER MOD Single : A 242 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 243 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 244 THR OG1 : rot 91:sc= 0.995 USER MOD Single : A 246 SER OG : rot 180:sc=-0.00267 USER MOD Single : A 248 SER OG : rot -20:sc= 1.16 USER MOD Single : A 252 SER OG : rot 180:sc= 0 USER MOD Single : A 254 THR OG1 : rot 78:sc= 0.99 USER MOD Single : A 266 SER OG : rot 180:sc= 0 USER MOD Single : A 267 THR OG1 : rot 75:sc= 0.276 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 236 0.434 25.131 6.585 1.00 0.00 N ATOM 2 CA PRO A 236 0.310 24.521 5.273 1.00 0.00 C ATOM 3 C PRO A 236 0.553 23.013 5.346 1.00 0.00 C ATOM 4 O PRO A 236 1.396 22.481 4.624 1.00 0.00 O ATOM 5 CB PRO A 236 1.325 25.245 4.404 1.00 0.00 C ATOM 6 CG PRO A 236 2.300 25.908 5.365 1.00 0.00 C ATOM 7 CD PRO A 236 1.678 25.877 6.753 1.00 0.00 C ATOM 0 HA PRO A 236 -0.692 24.620 4.856 1.00 0.00 H new ATOM 0 HB2 PRO A 236 1.841 24.548 3.743 1.00 0.00 H new ATOM 0 HB3 PRO A 236 0.838 25.985 3.769 1.00 0.00 H new ATOM 0 HG2 PRO A 236 3.255 25.383 5.363 1.00 0.00 H new ATOM 0 HG3 PRO A 236 2.500 26.935 5.059 1.00 0.00 H new ATOM 0 HD2 PRO A 236 2.337 25.391 7.472 1.00 0.00 H new ATOM 0 HD3 PRO A 236 1.489 26.884 7.125 1.00 0.00 H new ATOM 16 N THR A 237 -0.200 22.366 6.222 1.00 0.00 N ATOM 17 CA THR A 237 -0.036 20.939 6.440 1.00 0.00 C ATOM 18 C THR A 237 1.351 20.641 7.012 1.00 0.00 C ATOM 19 O THR A 237 2.241 21.490 6.964 1.00 0.00 O ATOM 20 CB THR A 237 -0.313 20.223 5.116 1.00 0.00 C ATOM 21 OG1 THR A 237 -1.258 19.212 5.458 1.00 0.00 O ATOM 22 CG2 THR A 237 0.900 19.443 4.607 1.00 0.00 C ATOM 0 H THR A 237 -0.926 22.804 6.790 1.00 0.00 H new ATOM 0 HA THR A 237 -0.745 20.570 7.181 1.00 0.00 H new ATOM 0 HB THR A 237 -0.615 20.953 4.366 1.00 0.00 H new ATOM 0 HG1 THR A 237 -1.020 18.821 6.325 1.00 0.00 H new ATOM 0 HG21 THR A 237 0.649 18.954 3.665 1.00 0.00 H new ATOM 0 HG22 THR A 237 1.733 20.128 4.450 1.00 0.00 H new ATOM 0 HG23 THR A 237 1.183 18.690 5.342 1.00 0.00 H new ATOM 30 N ASP A 238 1.491 19.436 7.542 1.00 0.00 N ATOM 31 CA ASP A 238 2.712 19.059 8.233 1.00 0.00 C ATOM 32 C ASP A 238 3.738 18.556 7.215 1.00 0.00 C ATOM 33 O ASP A 238 4.372 17.523 7.426 1.00 0.00 O ATOM 34 CB ASP A 238 2.453 17.934 9.238 1.00 0.00 C ATOM 35 CG ASP A 238 3.468 17.839 10.380 1.00 0.00 C ATOM 36 OD1 ASP A 238 4.545 17.188 10.098 1.00 0.00 O ATOM 37 OD2 ASP A 238 3.240 18.361 11.482 1.00 0.00 O ATOM 0 H ASP A 238 0.779 18.707 7.507 1.00 0.00 H new ATOM 0 HA ASP A 238 3.082 19.937 8.762 1.00 0.00 H new ATOM 0 HB2 ASP A 238 1.460 18.071 9.666 1.00 0.00 H new ATOM 0 HB3 ASP A 238 2.441 16.985 8.703 1.00 0.00 H new ATOM 42 N SER A 239 3.867 19.308 6.133 1.00 0.00 N ATOM 43 CA SER A 239 4.906 19.039 5.154 1.00 0.00 C ATOM 44 C SER A 239 4.404 18.023 4.124 1.00 0.00 C ATOM 45 O SER A 239 4.590 18.209 2.922 1.00 0.00 O ATOM 46 CB SER A 239 6.179 18.524 5.828 1.00 0.00 C ATOM 47 OG SER A 239 7.344 18.816 5.063 1.00 0.00 O ATOM 0 H SER A 239 3.269 20.104 5.912 1.00 0.00 H new ATOM 0 HA SER A 239 5.148 19.973 4.647 1.00 0.00 H new ATOM 0 HB2 SER A 239 6.273 18.973 6.817 1.00 0.00 H new ATOM 0 HB3 SER A 239 6.102 17.447 5.973 1.00 0.00 H new ATOM 0 HG SER A 239 8.135 18.472 5.528 1.00 0.00 H new ATOM 53 N GLY A 240 3.778 16.972 4.633 1.00 0.00 N ATOM 54 CA GLY A 240 3.288 15.908 3.777 1.00 0.00 C ATOM 55 C GLY A 240 2.310 15.003 4.530 1.00 0.00 C ATOM 56 O GLY A 240 2.609 13.838 4.788 1.00 0.00 O ATOM 0 H GLY A 240 3.599 16.836 5.628 1.00 0.00 H new ATOM 0 HA2 GLY A 240 2.794 16.337 2.905 1.00 0.00 H new ATOM 0 HA3 GLY A 240 4.127 15.317 3.410 1.00 0.00 H new ATOM 60 N GLU A 241 1.163 15.575 4.865 1.00 0.00 N ATOM 61 CA GLU A 241 0.091 14.802 5.468 1.00 0.00 C ATOM 62 C GLU A 241 -0.607 13.946 4.410 1.00 0.00 C ATOM 63 O GLU A 241 -0.736 12.733 4.573 1.00 0.00 O ATOM 64 CB GLU A 241 -0.909 15.715 6.181 1.00 0.00 C ATOM 65 CG GLU A 241 -0.559 15.860 7.664 1.00 0.00 C ATOM 66 CD GLU A 241 -1.391 16.964 8.318 1.00 0.00 C ATOM 67 OE1 GLU A 241 -1.021 18.146 8.246 1.00 0.00 O ATOM 68 OE2 GLU A 241 -2.458 16.560 8.919 1.00 0.00 O ATOM 0 H GLU A 241 0.953 16.564 4.730 1.00 0.00 H new ATOM 0 HA GLU A 241 0.525 14.138 6.216 1.00 0.00 H new ATOM 0 HB2 GLU A 241 -0.913 16.697 5.707 1.00 0.00 H new ATOM 0 HB3 GLU A 241 -1.915 15.308 6.079 1.00 0.00 H new ATOM 0 HG2 GLU A 241 -0.735 14.915 8.177 1.00 0.00 H new ATOM 0 HG3 GLU A 241 0.502 16.088 7.770 1.00 0.00 H new ATOM 76 N LYS A 242 -1.041 14.610 3.349 1.00 0.00 N ATOM 77 CA LYS A 242 -1.656 13.916 2.231 1.00 0.00 C ATOM 78 C LYS A 242 -0.673 12.887 1.672 1.00 0.00 C ATOM 79 O LYS A 242 -1.076 11.807 1.243 1.00 0.00 O ATOM 80 CB LYS A 242 -2.157 14.917 1.188 1.00 0.00 C ATOM 81 CG LYS A 242 -2.793 14.198 -0.002 1.00 0.00 C ATOM 82 CD LYS A 242 -3.394 15.200 -0.991 1.00 0.00 C ATOM 83 CE LYS A 242 -4.011 14.480 -2.191 1.00 0.00 C ATOM 84 NZ LYS A 242 -4.590 15.459 -3.141 1.00 0.00 N ATOM 0 H LYS A 242 -0.979 15.622 3.240 1.00 0.00 H new ATOM 0 HA LYS A 242 -2.538 13.368 2.562 1.00 0.00 H new ATOM 0 HB2 LYS A 242 -2.885 15.588 1.643 1.00 0.00 H new ATOM 0 HB3 LYS A 242 -1.327 15.534 0.843 1.00 0.00 H new ATOM 0 HG2 LYS A 242 -2.043 13.589 -0.507 1.00 0.00 H new ATOM 0 HG3 LYS A 242 -3.570 13.520 0.351 1.00 0.00 H new ATOM 0 HD2 LYS A 242 -4.155 15.799 -0.491 1.00 0.00 H new ATOM 0 HD3 LYS A 242 -2.621 15.888 -1.333 1.00 0.00 H new ATOM 0 HE2 LYS A 242 -3.251 13.882 -2.694 1.00 0.00 H new ATOM 0 HE3 LYS A 242 -4.785 13.792 -1.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 242 -5.005 14.954 -3.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 242 -5.329 16.012 -2.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 242 -3.843 16.099 -3.478 1.00 0.00 H new ATOM 98 N MET A 243 0.600 13.258 1.694 1.00 0.00 N ATOM 99 CA MET A 243 1.645 12.371 1.215 1.00 0.00 C ATOM 100 C MET A 243 1.735 11.112 2.079 1.00 0.00 C ATOM 101 O MET A 243 1.690 9.996 1.563 1.00 0.00 O ATOM 102 CB MET A 243 2.988 13.105 1.242 1.00 0.00 C ATOM 103 CG MET A 243 3.033 14.204 0.178 1.00 0.00 C ATOM 104 SD MET A 243 4.606 15.048 0.240 1.00 0.00 S ATOM 105 CE MET A 243 4.353 16.267 -1.039 1.00 0.00 C ATOM 0 H MET A 243 0.930 14.161 2.036 1.00 0.00 H new ATOM 0 HA MET A 243 1.403 12.072 0.195 1.00 0.00 H new ATOM 0 HB2 MET A 243 3.148 13.541 2.228 1.00 0.00 H new ATOM 0 HB3 MET A 243 3.798 12.396 1.072 1.00 0.00 H new ATOM 0 HG2 MET A 243 2.882 13.771 -0.811 1.00 0.00 H new ATOM 0 HG3 MET A 243 2.223 14.914 0.342 1.00 0.00 H new ATOM 0 HE1 MET A 243 5.246 16.885 -1.134 1.00 0.00 H new ATOM 0 HE2 MET A 243 4.157 15.765 -1.986 1.00 0.00 H new ATOM 0 HE3 MET A 243 3.502 16.896 -0.779 1.00 0.00 H new ATOM 115 N THR A 244 1.859 11.332 3.380 1.00 0.00 N ATOM 116 CA THR A 244 1.977 10.229 4.318 1.00 0.00 C ATOM 117 C THR A 244 0.741 9.330 4.242 1.00 0.00 C ATOM 118 O THR A 244 0.851 8.108 4.338 1.00 0.00 O ATOM 119 CB THR A 244 2.217 10.816 5.711 1.00 0.00 C ATOM 120 OG1 THR A 244 3.529 11.367 5.634 1.00 0.00 O ATOM 121 CG2 THR A 244 2.328 9.737 6.790 1.00 0.00 C ATOM 0 H THR A 244 1.880 12.258 3.806 1.00 0.00 H new ATOM 0 HA THR A 244 2.823 9.588 4.070 1.00 0.00 H new ATOM 0 HB THR A 244 1.405 11.498 5.962 1.00 0.00 H new ATOM 0 HG1 THR A 244 3.474 12.303 5.350 1.00 0.00 H new ATOM 0 HG21 THR A 244 2.498 10.207 7.759 1.00 0.00 H new ATOM 0 HG22 THR A 244 1.404 9.160 6.824 1.00 0.00 H new ATOM 0 HG23 THR A 244 3.161 9.074 6.557 1.00 0.00 H new ATOM 129 N LEU A 245 -0.406 9.969 4.070 1.00 0.00 N ATOM 130 CA LEU A 245 -1.653 9.239 3.906 1.00 0.00 C ATOM 131 C LEU A 245 -1.569 8.373 2.647 1.00 0.00 C ATOM 132 O LEU A 245 -1.906 7.190 2.681 1.00 0.00 O ATOM 133 CB LEU A 245 -2.841 10.200 3.914 1.00 0.00 C ATOM 134 CG LEU A 245 -3.621 10.294 5.228 1.00 0.00 C ATOM 135 CD1 LEU A 245 -4.369 8.991 5.515 1.00 0.00 C ATOM 136 CD2 LEU A 245 -2.701 10.695 6.384 1.00 0.00 C ATOM 0 H LEU A 245 -0.499 10.984 4.040 1.00 0.00 H new ATOM 0 HA LEU A 245 -1.814 8.565 4.747 1.00 0.00 H new ATOM 0 HB2 LEU A 245 -2.479 11.196 3.658 1.00 0.00 H new ATOM 0 HB3 LEU A 245 -3.531 9.899 3.126 1.00 0.00 H new ATOM 0 HG LEU A 245 -4.370 11.079 5.126 1.00 0.00 H new ATOM 0 HD11 LEU A 245 -4.915 9.084 6.454 1.00 0.00 H new ATOM 0 HD12 LEU A 245 -5.071 8.788 4.706 1.00 0.00 H new ATOM 0 HD13 LEU A 245 -3.655 8.171 5.590 1.00 0.00 H new ATOM 0 HD21 LEU A 245 -3.280 10.755 7.306 1.00 0.00 H new ATOM 0 HD22 LEU A 245 -1.914 9.950 6.498 1.00 0.00 H new ATOM 0 HD23 LEU A 245 -2.254 11.666 6.173 1.00 0.00 H new ATOM 148 N SER A 246 -1.121 8.996 1.568 1.00 0.00 N ATOM 149 CA SER A 246 -0.961 8.289 0.308 1.00 0.00 C ATOM 150 C SER A 246 -0.100 7.041 0.513 1.00 0.00 C ATOM 151 O SER A 246 -0.532 5.928 0.209 1.00 0.00 O ATOM 152 CB SER A 246 -0.339 9.194 -0.756 1.00 0.00 C ATOM 153 OG SER A 246 -0.493 8.662 -2.069 1.00 0.00 O ATOM 0 H SER A 246 -0.864 9.983 1.539 1.00 0.00 H new ATOM 0 HA SER A 246 -1.948 7.987 -0.042 1.00 0.00 H new ATOM 0 HB2 SER A 246 -0.802 10.180 -0.708 1.00 0.00 H new ATOM 0 HB3 SER A 246 0.721 9.329 -0.542 1.00 0.00 H new ATOM 0 HG SER A 246 -0.084 9.271 -2.719 1.00 0.00 H new ATOM 159 N ILE A 247 1.099 7.265 1.027 1.00 0.00 N ATOM 160 CA ILE A 247 2.056 6.185 1.196 1.00 0.00 C ATOM 161 C ILE A 247 1.438 5.094 2.073 1.00 0.00 C ATOM 162 O ILE A 247 1.453 3.918 1.711 1.00 0.00 O ATOM 163 CB ILE A 247 3.384 6.724 1.731 1.00 0.00 C ATOM 164 CG1 ILE A 247 4.003 7.724 0.753 1.00 0.00 C ATOM 165 CG2 ILE A 247 4.345 5.580 2.067 1.00 0.00 C ATOM 166 CD1 ILE A 247 5.464 8.008 1.110 1.00 0.00 C ATOM 0 H ILE A 247 1.431 8.180 1.333 1.00 0.00 H new ATOM 0 HA ILE A 247 2.288 5.728 0.234 1.00 0.00 H new ATOM 0 HB ILE A 247 3.186 7.261 2.659 1.00 0.00 H new ATOM 0 HG12 ILE A 247 3.943 7.331 -0.262 1.00 0.00 H new ATOM 0 HG13 ILE A 247 3.434 8.653 0.769 1.00 0.00 H new ATOM 0 HG21 ILE A 247 5.281 5.991 2.445 1.00 0.00 H new ATOM 0 HG22 ILE A 247 3.897 4.939 2.826 1.00 0.00 H new ATOM 0 HG23 ILE A 247 4.542 4.995 1.169 1.00 0.00 H new ATOM 0 HD11 ILE A 247 5.880 8.722 0.399 1.00 0.00 H new ATOM 0 HD12 ILE A 247 5.518 8.424 2.116 1.00 0.00 H new ATOM 0 HD13 ILE A 247 6.035 7.081 1.069 1.00 0.00 H new ATOM 178 N SER A 248 0.906 5.522 3.209 1.00 0.00 N ATOM 179 CA SER A 248 0.363 4.589 4.180 1.00 0.00 C ATOM 180 C SER A 248 -0.703 3.709 3.519 1.00 0.00 C ATOM 181 O SER A 248 -0.928 2.577 3.945 1.00 0.00 O ATOM 182 CB SER A 248 -0.229 5.325 5.383 1.00 0.00 C ATOM 183 OG SER A 248 -1.342 6.137 5.018 1.00 0.00 O ATOM 0 H SER A 248 0.840 6.504 3.478 1.00 0.00 H new ATOM 0 HA SER A 248 1.176 3.959 4.540 1.00 0.00 H new ATOM 0 HB2 SER A 248 -0.541 4.599 6.134 1.00 0.00 H new ATOM 0 HB3 SER A 248 0.539 5.948 5.841 1.00 0.00 H new ATOM 0 HG SER A 248 -1.317 6.312 4.054 1.00 0.00 H new ATOM 189 N VAL A 249 -1.330 4.265 2.494 1.00 0.00 N ATOM 190 CA VAL A 249 -2.390 3.559 1.794 1.00 0.00 C ATOM 191 C VAL A 249 -1.773 2.628 0.750 1.00 0.00 C ATOM 192 O VAL A 249 -1.841 1.407 0.885 1.00 0.00 O ATOM 193 CB VAL A 249 -3.377 4.563 1.192 1.00 0.00 C ATOM 194 CG1 VAL A 249 -4.243 3.901 0.118 1.00 0.00 C ATOM 195 CG2 VAL A 249 -4.243 5.200 2.279 1.00 0.00 C ATOM 0 H VAL A 249 -1.125 5.196 2.131 1.00 0.00 H new ATOM 0 HA VAL A 249 -2.959 2.939 2.486 1.00 0.00 H new ATOM 0 HB VAL A 249 -2.801 5.357 0.717 1.00 0.00 H new ATOM 0 HG11 VAL A 249 -4.936 4.635 -0.294 1.00 0.00 H new ATOM 0 HG12 VAL A 249 -3.605 3.517 -0.678 1.00 0.00 H new ATOM 0 HG13 VAL A 249 -4.806 3.079 0.560 1.00 0.00 H new ATOM 0 HG21 VAL A 249 -4.935 5.909 1.824 1.00 0.00 H new ATOM 0 HG22 VAL A 249 -4.807 4.424 2.796 1.00 0.00 H new ATOM 0 HG23 VAL A 249 -3.606 5.722 2.993 1.00 0.00 H new ATOM 205 N LEU A 250 -1.185 3.238 -0.269 1.00 0.00 N ATOM 206 CA LEU A 250 -0.725 2.489 -1.426 1.00 0.00 C ATOM 207 C LEU A 250 0.276 1.424 -0.974 1.00 0.00 C ATOM 208 O LEU A 250 0.261 0.300 -1.476 1.00 0.00 O ATOM 209 CB LEU A 250 -0.174 3.437 -2.493 1.00 0.00 C ATOM 210 CG LEU A 250 -1.213 4.249 -3.270 1.00 0.00 C ATOM 211 CD1 LEU A 250 -1.450 5.610 -2.612 1.00 0.00 C ATOM 212 CD2 LEU A 250 -0.814 4.386 -4.741 1.00 0.00 C ATOM 0 H LEU A 250 -1.017 4.243 -0.317 1.00 0.00 H new ATOM 0 HA LEU A 250 -1.557 1.965 -1.896 1.00 0.00 H new ATOM 0 HB2 LEU A 250 0.516 4.131 -2.013 1.00 0.00 H new ATOM 0 HB3 LEU A 250 0.408 2.852 -3.205 1.00 0.00 H new ATOM 0 HG LEU A 250 -2.159 3.708 -3.242 1.00 0.00 H new ATOM 0 HD11 LEU A 250 -2.192 6.166 -3.184 1.00 0.00 H new ATOM 0 HD12 LEU A 250 -1.811 5.464 -1.594 1.00 0.00 H new ATOM 0 HD13 LEU A 250 -0.515 6.170 -2.588 1.00 0.00 H new ATOM 0 HD21 LEU A 250 -1.569 4.967 -5.270 1.00 0.00 H new ATOM 0 HD22 LEU A 250 0.149 4.892 -4.811 1.00 0.00 H new ATOM 0 HD23 LEU A 250 -0.737 3.396 -5.191 1.00 0.00 H new ATOM 224 N LEU A 251 1.122 1.813 -0.032 1.00 0.00 N ATOM 225 CA LEU A 251 2.220 0.959 0.387 1.00 0.00 C ATOM 226 C LEU A 251 1.658 -0.278 1.091 1.00 0.00 C ATOM 227 O LEU A 251 2.123 -1.392 0.860 1.00 0.00 O ATOM 228 CB LEU A 251 3.218 1.748 1.236 1.00 0.00 C ATOM 229 CG LEU A 251 4.583 1.090 1.453 1.00 0.00 C ATOM 230 CD1 LEU A 251 5.700 2.135 1.459 1.00 0.00 C ATOM 231 CD2 LEU A 251 4.585 0.239 2.723 1.00 0.00 C ATOM 0 H LEU A 251 1.069 2.709 0.453 1.00 0.00 H new ATOM 0 HA LEU A 251 2.781 0.607 -0.479 1.00 0.00 H new ATOM 0 HB2 LEU A 251 3.376 2.719 0.767 1.00 0.00 H new ATOM 0 HB3 LEU A 251 2.768 1.934 2.211 1.00 0.00 H new ATOM 0 HG LEU A 251 4.776 0.418 0.617 1.00 0.00 H new ATOM 0 HD11 LEU A 251 6.659 1.641 1.615 1.00 0.00 H new ATOM 0 HD12 LEU A 251 5.713 2.659 0.504 1.00 0.00 H new ATOM 0 HD13 LEU A 251 5.525 2.850 2.263 1.00 0.00 H new ATOM 0 HD21 LEU A 251 5.566 -0.217 2.854 1.00 0.00 H new ATOM 0 HD22 LEU A 251 4.360 0.869 3.584 1.00 0.00 H new ATOM 0 HD23 LEU A 251 3.830 -0.543 2.638 1.00 0.00 H new ATOM 243 N SER A 252 0.665 -0.040 1.935 1.00 0.00 N ATOM 244 CA SER A 252 -0.034 -1.128 2.596 1.00 0.00 C ATOM 245 C SER A 252 -0.808 -1.953 1.565 1.00 0.00 C ATOM 246 O SER A 252 -0.982 -3.159 1.734 1.00 0.00 O ATOM 247 CB SER A 252 -0.983 -0.601 3.673 1.00 0.00 C ATOM 248 OG SER A 252 -1.605 -1.658 4.400 1.00 0.00 O ATOM 0 H SER A 252 0.328 0.892 2.176 1.00 0.00 H new ATOM 0 HA SER A 252 0.705 -1.764 3.083 1.00 0.00 H new ATOM 0 HB2 SER A 252 -0.430 0.037 4.363 1.00 0.00 H new ATOM 0 HB3 SER A 252 -1.749 0.020 3.209 1.00 0.00 H new ATOM 0 HG SER A 252 -2.202 -1.281 5.079 1.00 0.00 H new ATOM 254 N LEU A 253 -1.253 -1.270 0.520 1.00 0.00 N ATOM 255 CA LEU A 253 -1.959 -1.933 -0.563 1.00 0.00 C ATOM 256 C LEU A 253 -0.959 -2.724 -1.408 1.00 0.00 C ATOM 257 O LEU A 253 -1.298 -3.770 -1.960 1.00 0.00 O ATOM 258 CB LEU A 253 -2.780 -0.921 -1.366 1.00 0.00 C ATOM 259 CG LEU A 253 -4.117 -1.426 -1.913 1.00 0.00 C ATOM 260 CD1 LEU A 253 -4.920 -0.283 -2.535 1.00 0.00 C ATOM 261 CD2 LEU A 253 -3.907 -2.581 -2.895 1.00 0.00 C ATOM 0 H LEU A 253 -1.138 -0.264 0.401 1.00 0.00 H new ATOM 0 HA LEU A 253 -2.679 -2.649 -0.167 1.00 0.00 H new ATOM 0 HB2 LEU A 253 -2.973 -0.055 -0.733 1.00 0.00 H new ATOM 0 HB3 LEU A 253 -2.175 -0.575 -2.204 1.00 0.00 H new ATOM 0 HG LEU A 253 -4.703 -1.815 -1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 253 -5.866 -0.668 -2.916 1.00 0.00 H new ATOM 0 HD12 LEU A 253 -5.116 0.477 -1.779 1.00 0.00 H new ATOM 0 HD13 LEU A 253 -4.351 0.158 -3.354 1.00 0.00 H new ATOM 0 HD21 LEU A 253 -4.873 -2.921 -3.269 1.00 0.00 H new ATOM 0 HD22 LEU A 253 -3.294 -2.242 -3.730 1.00 0.00 H new ATOM 0 HD23 LEU A 253 -3.405 -3.404 -2.387 1.00 0.00 H new ATOM 273 N THR A 254 0.253 -2.195 -1.484 1.00 0.00 N ATOM 274 CA THR A 254 1.281 -2.795 -2.316 1.00 0.00 C ATOM 275 C THR A 254 1.938 -3.971 -1.588 1.00 0.00 C ATOM 276 O THR A 254 2.365 -4.935 -2.220 1.00 0.00 O ATOM 277 CB THR A 254 2.270 -1.698 -2.712 1.00 0.00 C ATOM 278 OG1 THR A 254 1.530 -0.870 -3.607 1.00 0.00 O ATOM 279 CG2 THR A 254 3.424 -2.229 -3.565 1.00 0.00 C ATOM 0 H THR A 254 0.546 -1.357 -0.982 1.00 0.00 H new ATOM 0 HA THR A 254 0.856 -3.214 -3.228 1.00 0.00 H new ATOM 0 HB THR A 254 2.669 -1.228 -1.813 1.00 0.00 H new ATOM 0 HG1 THR A 254 0.932 -0.287 -3.094 1.00 0.00 H new ATOM 0 HG21 THR A 254 4.096 -1.409 -3.818 1.00 0.00 H new ATOM 0 HG22 THR A 254 3.971 -2.987 -3.005 1.00 0.00 H new ATOM 0 HG23 THR A 254 3.028 -2.669 -4.480 1.00 0.00 H new ATOM 287 N VAL A 255 1.997 -3.850 -0.271 1.00 0.00 N ATOM 288 CA VAL A 255 2.475 -4.943 0.560 1.00 0.00 C ATOM 289 C VAL A 255 1.428 -6.059 0.579 1.00 0.00 C ATOM 290 O VAL A 255 1.776 -7.239 0.559 1.00 0.00 O ATOM 291 CB VAL A 255 2.822 -4.424 1.957 1.00 0.00 C ATOM 292 CG1 VAL A 255 2.915 -5.575 2.962 1.00 0.00 C ATOM 293 CG2 VAL A 255 4.116 -3.610 1.935 1.00 0.00 C ATOM 0 H VAL A 255 1.722 -3.012 0.242 1.00 0.00 H new ATOM 0 HA VAL A 255 3.392 -5.365 0.148 1.00 0.00 H new ATOM 0 HB VAL A 255 2.017 -3.763 2.278 1.00 0.00 H new ATOM 0 HG11 VAL A 255 3.163 -5.179 3.947 1.00 0.00 H new ATOM 0 HG12 VAL A 255 1.958 -6.094 3.010 1.00 0.00 H new ATOM 0 HG13 VAL A 255 3.691 -6.272 2.646 1.00 0.00 H new ATOM 0 HG21 VAL A 255 4.339 -3.253 2.941 1.00 0.00 H new ATOM 0 HG22 VAL A 255 4.935 -4.238 1.583 1.00 0.00 H new ATOM 0 HG23 VAL A 255 3.998 -2.758 1.266 1.00 0.00 H new ATOM 303 N PHE A 256 0.170 -5.646 0.615 1.00 0.00 N ATOM 304 CA PHE A 256 -0.929 -6.591 0.522 1.00 0.00 C ATOM 305 C PHE A 256 -1.011 -7.200 -0.880 1.00 0.00 C ATOM 306 O PHE A 256 -1.398 -8.357 -1.037 1.00 0.00 O ATOM 307 CB PHE A 256 -2.215 -5.809 0.802 1.00 0.00 C ATOM 308 CG PHE A 256 -3.490 -6.646 0.677 1.00 0.00 C ATOM 309 CD1 PHE A 256 -3.615 -7.804 1.381 1.00 0.00 C ATOM 310 CD2 PHE A 256 -4.498 -6.232 -0.136 1.00 0.00 C ATOM 311 CE1 PHE A 256 -4.801 -8.579 1.265 1.00 0.00 C ATOM 312 CE2 PHE A 256 -5.683 -7.007 -0.252 1.00 0.00 C ATOM 313 CZ PHE A 256 -5.808 -8.165 0.451 1.00 0.00 C ATOM 0 H PHE A 256 -0.112 -4.670 0.707 1.00 0.00 H new ATOM 0 HA PHE A 256 -0.783 -7.404 1.234 1.00 0.00 H new ATOM 0 HB2 PHE A 256 -2.163 -5.392 1.808 1.00 0.00 H new ATOM 0 HB3 PHE A 256 -2.275 -4.968 0.111 1.00 0.00 H new ATOM 0 HD1 PHE A 256 -2.814 -8.134 2.027 1.00 0.00 H new ATOM 0 HD2 PHE A 256 -4.398 -5.313 -0.694 1.00 0.00 H new ATOM 0 HE1 PHE A 256 -4.902 -9.498 1.824 1.00 0.00 H new ATOM 0 HE2 PHE A 256 -6.484 -6.677 -0.897 1.00 0.00 H new ATOM 0 HZ PHE A 256 -6.708 -8.756 0.362 1.00 0.00 H new ATOM 323 N LEU A 257 -0.641 -6.392 -1.863 1.00 0.00 N ATOM 324 CA LEU A 257 -0.572 -6.867 -3.234 1.00 0.00 C ATOM 325 C LEU A 257 0.570 -7.877 -3.364 1.00 0.00 C ATOM 326 O LEU A 257 0.425 -8.900 -4.030 1.00 0.00 O ATOM 327 CB LEU A 257 -0.464 -5.687 -4.205 1.00 0.00 C ATOM 328 CG LEU A 257 -0.542 -6.035 -5.693 1.00 0.00 C ATOM 329 CD1 LEU A 257 0.819 -6.487 -6.224 1.00 0.00 C ATOM 330 CD2 LEU A 257 -1.635 -7.072 -5.957 1.00 0.00 C ATOM 0 H LEU A 257 -0.386 -5.412 -1.737 1.00 0.00 H new ATOM 0 HA LEU A 257 -1.490 -7.389 -3.503 1.00 0.00 H new ATOM 0 HB2 LEU A 257 -1.260 -4.979 -3.975 1.00 0.00 H new ATOM 0 HB3 LEU A 257 0.481 -5.175 -4.021 1.00 0.00 H new ATOM 0 HG LEU A 257 -0.816 -5.133 -6.240 1.00 0.00 H new ATOM 0 HD11 LEU A 257 0.734 -6.728 -7.284 1.00 0.00 H new ATOM 0 HD12 LEU A 257 1.546 -5.686 -6.091 1.00 0.00 H new ATOM 0 HD13 LEU A 257 1.148 -7.370 -5.676 1.00 0.00 H new ATOM 0 HD21 LEU A 257 -1.669 -7.301 -7.022 1.00 0.00 H new ATOM 0 HD22 LEU A 257 -1.417 -7.981 -5.397 1.00 0.00 H new ATOM 0 HD23 LEU A 257 -2.599 -6.673 -5.641 1.00 0.00 H new ATOM 342 N LEU A 258 1.679 -7.553 -2.716 1.00 0.00 N ATOM 343 CA LEU A 258 2.813 -8.461 -2.673 1.00 0.00 C ATOM 344 C LEU A 258 2.381 -9.781 -2.033 1.00 0.00 C ATOM 345 O LEU A 258 2.592 -10.850 -2.603 1.00 0.00 O ATOM 346 CB LEU A 258 4.003 -7.799 -1.976 1.00 0.00 C ATOM 347 CG LEU A 258 5.385 -8.138 -2.539 1.00 0.00 C ATOM 348 CD1 LEU A 258 6.479 -7.341 -1.826 1.00 0.00 C ATOM 349 CD2 LEU A 258 5.643 -9.645 -2.483 1.00 0.00 C ATOM 0 H LEU A 258 1.817 -6.674 -2.216 1.00 0.00 H new ATOM 0 HA LEU A 258 3.153 -8.693 -3.682 1.00 0.00 H new ATOM 0 HB2 LEU A 258 3.870 -6.718 -2.021 1.00 0.00 H new ATOM 0 HB3 LEU A 258 3.983 -8.079 -0.923 1.00 0.00 H new ATOM 0 HG LEU A 258 5.408 -7.846 -3.589 1.00 0.00 H new ATOM 0 HD11 LEU A 258 7.451 -7.601 -2.246 1.00 0.00 H new ATOM 0 HD12 LEU A 258 6.299 -6.275 -1.961 1.00 0.00 H new ATOM 0 HD13 LEU A 258 6.468 -7.579 -0.762 1.00 0.00 H new ATOM 0 HD21 LEU A 258 6.631 -9.860 -2.889 1.00 0.00 H new ATOM 0 HD22 LEU A 258 5.594 -9.984 -1.448 1.00 0.00 H new ATOM 0 HD23 LEU A 258 4.888 -10.166 -3.072 1.00 0.00 H new ATOM 361 N VAL A 259 1.783 -9.662 -0.857 1.00 0.00 N ATOM 362 CA VAL A 259 1.269 -10.829 -0.157 1.00 0.00 C ATOM 363 C VAL A 259 0.372 -11.629 -1.103 1.00 0.00 C ATOM 364 O VAL A 259 0.437 -12.857 -1.137 1.00 0.00 O ATOM 365 CB VAL A 259 0.553 -10.397 1.123 1.00 0.00 C ATOM 366 CG1 VAL A 259 -0.358 -11.512 1.644 1.00 0.00 C ATOM 367 CG2 VAL A 259 1.558 -9.965 2.193 1.00 0.00 C ATOM 0 H VAL A 259 1.642 -8.776 -0.371 1.00 0.00 H new ATOM 0 HA VAL A 259 2.086 -11.483 0.149 1.00 0.00 H new ATOM 0 HB VAL A 259 -0.073 -9.537 0.884 1.00 0.00 H new ATOM 0 HG11 VAL A 259 -0.856 -11.179 2.555 1.00 0.00 H new ATOM 0 HG12 VAL A 259 -1.106 -11.753 0.889 1.00 0.00 H new ATOM 0 HG13 VAL A 259 0.239 -12.398 1.859 1.00 0.00 H new ATOM 0 HG21 VAL A 259 1.023 -9.662 3.093 1.00 0.00 H new ATOM 0 HG22 VAL A 259 2.221 -10.798 2.427 1.00 0.00 H new ATOM 0 HG23 VAL A 259 2.147 -9.126 1.822 1.00 0.00 H new ATOM 377 N ILE A 260 -0.446 -10.901 -1.849 1.00 0.00 N ATOM 378 CA ILE A 260 -1.395 -11.530 -2.752 1.00 0.00 C ATOM 379 C ILE A 260 -0.633 -12.343 -3.801 1.00 0.00 C ATOM 380 O ILE A 260 -0.989 -13.486 -4.085 1.00 0.00 O ATOM 381 CB ILE A 260 -2.339 -10.486 -3.351 1.00 0.00 C ATOM 382 CG1 ILE A 260 -3.578 -10.299 -2.473 1.00 0.00 C ATOM 383 CG2 ILE A 260 -2.706 -10.840 -4.792 1.00 0.00 C ATOM 384 CD1 ILE A 260 -4.395 -9.088 -2.928 1.00 0.00 C ATOM 0 H ILE A 260 -0.471 -9.881 -1.847 1.00 0.00 H new ATOM 0 HA ILE A 260 -2.032 -12.227 -2.208 1.00 0.00 H new ATOM 0 HB ILE A 260 -1.816 -9.530 -3.378 1.00 0.00 H new ATOM 0 HG12 ILE A 260 -4.196 -11.196 -2.515 1.00 0.00 H new ATOM 0 HG13 ILE A 260 -3.275 -10.168 -1.434 1.00 0.00 H new ATOM 0 HG21 ILE A 260 -3.378 -10.081 -5.193 1.00 0.00 H new ATOM 0 HG22 ILE A 260 -1.801 -10.881 -5.398 1.00 0.00 H new ATOM 0 HG23 ILE A 260 -3.201 -11.811 -4.813 1.00 0.00 H new ATOM 0 HD11 ILE A 260 -5.270 -8.978 -2.287 1.00 0.00 H new ATOM 0 HD12 ILE A 260 -3.781 -8.190 -2.862 1.00 0.00 H new ATOM 0 HD13 ILE A 260 -4.717 -9.233 -3.959 1.00 0.00 H new ATOM 396 N VAL A 261 0.401 -11.721 -4.348 1.00 0.00 N ATOM 397 CA VAL A 261 1.146 -12.326 -5.439 1.00 0.00 C ATOM 398 C VAL A 261 1.971 -13.496 -4.902 1.00 0.00 C ATOM 399 O VAL A 261 2.390 -14.367 -5.662 1.00 0.00 O ATOM 400 CB VAL A 261 1.997 -11.267 -6.142 1.00 0.00 C ATOM 401 CG1 VAL A 261 3.050 -11.918 -7.042 1.00 0.00 C ATOM 402 CG2 VAL A 261 1.121 -10.297 -6.936 1.00 0.00 C ATOM 0 H VAL A 261 0.740 -10.804 -4.056 1.00 0.00 H new ATOM 0 HA VAL A 261 0.465 -12.727 -6.189 1.00 0.00 H new ATOM 0 HB VAL A 261 2.519 -10.695 -5.375 1.00 0.00 H new ATOM 0 HG11 VAL A 261 3.641 -11.143 -7.530 1.00 0.00 H new ATOM 0 HG12 VAL A 261 3.704 -12.548 -6.440 1.00 0.00 H new ATOM 0 HG13 VAL A 261 2.556 -12.527 -7.799 1.00 0.00 H new ATOM 0 HG21 VAL A 261 1.751 -9.555 -7.426 1.00 0.00 H new ATOM 0 HG22 VAL A 261 0.558 -10.848 -7.689 1.00 0.00 H new ATOM 0 HG23 VAL A 261 0.428 -9.796 -6.260 1.00 0.00 H new ATOM 412 N GLU A 262 2.180 -13.480 -3.594 1.00 0.00 N ATOM 413 CA GLU A 262 2.908 -14.552 -2.938 1.00 0.00 C ATOM 414 C GLU A 262 2.009 -15.778 -2.768 1.00 0.00 C ATOM 415 O GLU A 262 2.468 -16.912 -2.896 1.00 0.00 O ATOM 416 CB GLU A 262 3.468 -14.092 -1.590 1.00 0.00 C ATOM 417 CG GLU A 262 4.747 -13.273 -1.779 1.00 0.00 C ATOM 418 CD GLU A 262 5.315 -12.826 -0.431 1.00 0.00 C ATOM 419 OE1 GLU A 262 4.560 -12.023 0.240 1.00 0.00 O ATOM 420 OE2 GLU A 262 6.425 -13.235 -0.059 1.00 0.00 O ATOM 0 H GLU A 262 1.857 -12.740 -2.970 1.00 0.00 H new ATOM 0 HA GLU A 262 3.752 -14.829 -3.569 1.00 0.00 H new ATOM 0 HB2 GLU A 262 2.722 -13.493 -1.067 1.00 0.00 H new ATOM 0 HB3 GLU A 262 3.676 -14.959 -0.963 1.00 0.00 H new ATOM 0 HG2 GLU A 262 5.489 -13.868 -2.311 1.00 0.00 H new ATOM 0 HG3 GLU A 262 4.536 -12.400 -2.397 1.00 0.00 H new ATOM 428 N LEU A 263 0.744 -15.509 -2.483 1.00 0.00 N ATOM 429 CA LEU A 263 -0.214 -16.577 -2.247 1.00 0.00 C ATOM 430 C LEU A 263 -0.457 -17.335 -3.553 1.00 0.00 C ATOM 431 O LEU A 263 -0.677 -18.545 -3.542 1.00 0.00 O ATOM 432 CB LEU A 263 -1.491 -16.021 -1.614 1.00 0.00 C ATOM 433 CG LEU A 263 -1.624 -16.209 -0.101 1.00 0.00 C ATOM 434 CD1 LEU A 263 -0.494 -15.497 0.644 1.00 0.00 C ATOM 435 CD2 LEU A 263 -3.004 -15.761 0.389 1.00 0.00 C ATOM 0 H LEU A 263 0.359 -14.567 -2.410 1.00 0.00 H new ATOM 0 HA LEU A 263 0.185 -17.294 -1.530 1.00 0.00 H new ATOM 0 HB2 LEU A 263 -1.548 -14.955 -1.835 1.00 0.00 H new ATOM 0 HB3 LEU A 263 -2.347 -16.493 -2.096 1.00 0.00 H new ATOM 0 HG LEU A 263 -1.533 -17.273 0.118 1.00 0.00 H new ATOM 0 HD11 LEU A 263 -0.614 -15.648 1.717 1.00 0.00 H new ATOM 0 HD12 LEU A 263 0.465 -15.905 0.325 1.00 0.00 H new ATOM 0 HD13 LEU A 263 -0.527 -14.430 0.421 1.00 0.00 H new ATOM 0 HD21 LEU A 263 -3.072 -15.905 1.467 1.00 0.00 H new ATOM 0 HD22 LEU A 263 -3.149 -14.706 0.154 1.00 0.00 H new ATOM 0 HD23 LEU A 263 -3.775 -16.352 -0.105 1.00 0.00 H new ATOM 447 N ILE A 264 -0.407 -16.593 -4.651 1.00 0.00 N ATOM 448 CA ILE A 264 -0.813 -17.129 -5.938 1.00 0.00 C ATOM 449 C ILE A 264 -0.194 -18.517 -6.125 1.00 0.00 C ATOM 450 O ILE A 264 -0.910 -19.512 -6.215 1.00 0.00 O ATOM 451 CB ILE A 264 -0.473 -16.147 -7.060 1.00 0.00 C ATOM 452 CG1 ILE A 264 -1.519 -15.036 -7.153 1.00 0.00 C ATOM 453 CG2 ILE A 264 -0.292 -16.878 -8.391 1.00 0.00 C ATOM 454 CD1 ILE A 264 -1.148 -14.023 -8.238 1.00 0.00 C ATOM 0 H ILE A 264 -0.091 -15.624 -4.674 1.00 0.00 H new ATOM 0 HA ILE A 264 -1.895 -17.254 -5.974 1.00 0.00 H new ATOM 0 HB ILE A 264 0.479 -15.672 -6.822 1.00 0.00 H new ATOM 0 HG12 ILE A 264 -2.495 -15.468 -7.373 1.00 0.00 H new ATOM 0 HG13 ILE A 264 -1.604 -14.530 -6.191 1.00 0.00 H new ATOM 0 HG21 ILE A 264 -0.051 -16.157 -9.172 1.00 0.00 H new ATOM 0 HG22 ILE A 264 0.519 -17.601 -8.302 1.00 0.00 H new ATOM 0 HG23 ILE A 264 -1.215 -17.398 -8.649 1.00 0.00 H new ATOM 0 HD11 ILE A 264 -1.908 -13.243 -8.283 1.00 0.00 H new ATOM 0 HD12 ILE A 264 -0.183 -13.575 -8.003 1.00 0.00 H new ATOM 0 HD13 ILE A 264 -1.088 -14.528 -9.202 1.00 0.00 H new ATOM 466 N PRO A 265 1.164 -18.538 -6.179 1.00 0.00 N ATOM 467 CA PRO A 265 1.896 -19.789 -6.096 1.00 0.00 C ATOM 468 C PRO A 265 1.912 -20.322 -4.662 1.00 0.00 C ATOM 469 O PRO A 265 2.930 -20.241 -3.977 1.00 0.00 O ATOM 470 CB PRO A 265 3.286 -19.468 -6.625 1.00 0.00 C ATOM 471 CG PRO A 265 3.421 -17.955 -6.548 1.00 0.00 C ATOM 472 CD PRO A 265 2.035 -17.375 -6.322 1.00 0.00 C ATOM 0 HA PRO A 265 1.435 -20.585 -6.681 1.00 0.00 H new ATOM 0 HB2 PRO A 265 4.054 -19.960 -6.028 1.00 0.00 H new ATOM 0 HB3 PRO A 265 3.405 -19.819 -7.650 1.00 0.00 H new ATOM 0 HG2 PRO A 265 4.090 -17.672 -5.736 1.00 0.00 H new ATOM 0 HG3 PRO A 265 3.854 -17.563 -7.468 1.00 0.00 H new ATOM 0 HD2 PRO A 265 2.009 -16.749 -5.430 1.00 0.00 H new ATOM 0 HD3 PRO A 265 1.726 -16.750 -7.160 1.00 0.00 H new ATOM 480 N SER A 266 0.771 -20.855 -4.251 1.00 0.00 N ATOM 481 CA SER A 266 0.668 -21.486 -2.946 1.00 0.00 C ATOM 482 C SER A 266 -0.756 -22.007 -2.728 1.00 0.00 C ATOM 483 O SER A 266 -0.948 -23.171 -2.382 1.00 0.00 O ATOM 484 CB SER A 266 1.054 -20.515 -1.831 1.00 0.00 C ATOM 485 OG SER A 266 0.617 -20.969 -0.552 1.00 0.00 O ATOM 0 H SER A 266 -0.090 -20.863 -4.798 1.00 0.00 H new ATOM 0 HA SER A 266 1.364 -22.324 -2.916 1.00 0.00 H new ATOM 0 HB2 SER A 266 2.136 -20.388 -1.820 1.00 0.00 H new ATOM 0 HB3 SER A 266 0.620 -19.536 -2.036 1.00 0.00 H new ATOM 0 HG SER A 266 0.884 -20.322 0.134 1.00 0.00 H new ATOM 491 N THR A 267 -1.715 -21.117 -2.939 1.00 0.00 N ATOM 492 CA THR A 267 -3.110 -21.454 -2.712 1.00 0.00 C ATOM 493 C THR A 267 -3.244 -22.389 -1.508 1.00 0.00 C ATOM 494 O THR A 267 -2.407 -22.369 -0.606 1.00 0.00 O ATOM 495 CB THR A 267 -3.670 -22.046 -4.007 1.00 0.00 C ATOM 496 OG1 THR A 267 -3.114 -23.358 -4.059 1.00 0.00 O ATOM 497 CG2 THR A 267 -3.115 -21.356 -5.255 1.00 0.00 C ATOM 0 H THR A 267 -1.553 -20.164 -3.264 1.00 0.00 H new ATOM 0 HA THR A 267 -3.695 -20.569 -2.463 1.00 0.00 H new ATOM 0 HB THR A 267 -4.757 -21.966 -4.002 1.00 0.00 H new ATOM 0 HG1 THR A 267 -3.570 -23.933 -3.409 1.00 0.00 H new ATOM 0 HG21 THR A 267 -3.545 -21.814 -6.146 1.00 0.00 H new ATOM 0 HG22 THR A 267 -3.374 -20.297 -5.231 1.00 0.00 H new ATOM 0 HG23 THR A 267 -2.031 -21.464 -5.279 1.00 0.00 H new HETATM 505 N NH2 A 268 -4.302 -23.185 -1.534 1.00 0.00 N TER 508 NH2 A 268