USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=11 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 Set 1.1: A 242 LYS NZ :NH3+ -172:sc= 0.461 (180deg=-0.437) USER MOD Set 1.2: A 246 SER OG : rot 63:sc= 1.56 USER MOD Single : A 237 THR OG1 : rot 180:sc= 0 USER MOD Single : A 239 SER OG : rot -52:sc= 0.259 USER MOD Single : A 243 MET CE :methyl -114:sc= 0 (180deg=-0.0145) USER MOD Single : A 244 THR OG1 : rot 180:sc= 0.00118 USER MOD Single : A 248 SER OG : rot 180:sc= 0 USER MOD Single : A 252 SER OG : rot 14:sc= 1.19 USER MOD Single : A 254 THR OG1 : rot 82:sc= 0.939 USER MOD Single : A 266 SER OG : rot 180:sc= 0 USER MOD Single : A 267 THR OG1 : rot 180:sc= -0.075 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 236 4.871 11.329 11.581 1.00 0.00 N ATOM 2 CA PRO A 236 4.803 11.424 10.133 1.00 0.00 C ATOM 3 C PRO A 236 3.552 12.187 9.694 1.00 0.00 C ATOM 4 O PRO A 236 3.556 12.846 8.654 1.00 0.00 O ATOM 5 CB PRO A 236 4.825 9.987 9.642 1.00 0.00 C ATOM 6 CG PRO A 236 4.438 9.131 10.836 1.00 0.00 C ATOM 7 CD PRO A 236 4.533 9.998 12.082 1.00 0.00 C ATOM 0 HA PRO A 236 5.634 11.987 9.708 1.00 0.00 H new ATOM 0 HB2 PRO A 236 4.126 9.846 8.818 1.00 0.00 H new ATOM 0 HB3 PRO A 236 5.814 9.716 9.272 1.00 0.00 H new ATOM 0 HG2 PRO A 236 3.426 8.744 10.716 1.00 0.00 H new ATOM 0 HG3 PRO A 236 5.101 8.270 10.919 1.00 0.00 H new ATOM 0 HD2 PRO A 236 3.591 10.008 12.630 1.00 0.00 H new ATOM 0 HD3 PRO A 236 5.296 9.626 12.766 1.00 0.00 H new ATOM 16 N THR A 237 2.512 12.074 10.506 1.00 0.00 N ATOM 17 CA THR A 237 1.236 12.688 10.179 1.00 0.00 C ATOM 18 C THR A 237 1.304 14.203 10.388 1.00 0.00 C ATOM 19 O THR A 237 0.868 14.711 11.421 1.00 0.00 O ATOM 20 CB THR A 237 0.155 12.007 11.019 1.00 0.00 C ATOM 21 OG1 THR A 237 0.318 10.619 10.737 1.00 0.00 O ATOM 22 CG2 THR A 237 -1.258 12.323 10.524 1.00 0.00 C ATOM 0 H THR A 237 2.526 11.566 11.390 1.00 0.00 H new ATOM 0 HA THR A 237 0.987 12.547 9.127 1.00 0.00 H new ATOM 0 HB THR A 237 0.254 12.319 12.059 1.00 0.00 H new ATOM 0 HG1 THR A 237 -0.344 10.103 11.243 1.00 0.00 H new ATOM 0 HG21 THR A 237 -1.987 11.815 11.155 1.00 0.00 H new ATOM 0 HG22 THR A 237 -1.427 13.399 10.569 1.00 0.00 H new ATOM 0 HG23 THR A 237 -1.368 11.981 9.495 1.00 0.00 H new ATOM 30 N ASP A 238 1.852 14.882 9.392 1.00 0.00 N ATOM 31 CA ASP A 238 2.115 16.305 9.512 1.00 0.00 C ATOM 32 C ASP A 238 3.122 16.727 8.439 1.00 0.00 C ATOM 33 O ASP A 238 2.988 17.794 7.842 1.00 0.00 O ATOM 34 CB ASP A 238 2.713 16.643 10.878 1.00 0.00 C ATOM 35 CG ASP A 238 1.746 17.307 11.860 1.00 0.00 C ATOM 36 OD1 ASP A 238 1.090 18.310 11.385 1.00 0.00 O ATOM 37 OD2 ASP A 238 1.627 16.888 13.021 1.00 0.00 O ATOM 0 H ASP A 238 2.121 14.473 8.497 1.00 0.00 H new ATOM 0 HA ASP A 238 1.168 16.832 9.392 1.00 0.00 H new ATOM 0 HB2 ASP A 238 3.092 15.726 11.329 1.00 0.00 H new ATOM 0 HB3 ASP A 238 3.568 17.303 10.731 1.00 0.00 H new ATOM 42 N SER A 239 4.106 15.866 8.226 1.00 0.00 N ATOM 43 CA SER A 239 5.178 16.170 7.295 1.00 0.00 C ATOM 44 C SER A 239 4.667 16.062 5.856 1.00 0.00 C ATOM 45 O SER A 239 4.500 17.072 5.174 1.00 0.00 O ATOM 46 CB SER A 239 6.373 15.238 7.505 1.00 0.00 C ATOM 47 OG SER A 239 6.034 13.873 7.271 1.00 0.00 O ATOM 0 H SER A 239 4.183 14.957 8.683 1.00 0.00 H new ATOM 0 HA SER A 239 5.512 17.191 7.481 1.00 0.00 H new ATOM 0 HB2 SER A 239 7.182 15.530 6.836 1.00 0.00 H new ATOM 0 HB3 SER A 239 6.745 15.350 8.523 1.00 0.00 H new ATOM 0 HG SER A 239 5.237 13.640 7.792 1.00 0.00 H new ATOM 53 N GLY A 240 4.435 14.827 5.436 1.00 0.00 N ATOM 54 CA GLY A 240 3.963 14.571 4.085 1.00 0.00 C ATOM 55 C GLY A 240 2.482 14.926 3.947 1.00 0.00 C ATOM 56 O GLY A 240 2.041 15.364 2.885 1.00 0.00 O ATOM 0 H GLY A 240 4.565 13.992 6.007 1.00 0.00 H new ATOM 0 HA2 GLY A 240 4.548 15.154 3.374 1.00 0.00 H new ATOM 0 HA3 GLY A 240 4.114 13.521 3.836 1.00 0.00 H new ATOM 60 N GLU A 241 1.753 14.723 5.034 1.00 0.00 N ATOM 61 CA GLU A 241 0.340 15.063 5.062 1.00 0.00 C ATOM 62 C GLU A 241 -0.449 14.130 4.142 1.00 0.00 C ATOM 63 O GLU A 241 -0.402 12.911 4.300 1.00 0.00 O ATOM 64 CB GLU A 241 0.121 16.528 4.676 1.00 0.00 C ATOM 65 CG GLU A 241 1.009 17.454 5.509 1.00 0.00 C ATOM 66 CD GLU A 241 0.676 18.922 5.240 1.00 0.00 C ATOM 67 OE1 GLU A 241 0.677 19.354 4.078 1.00 0.00 O ATOM 68 OE2 GLU A 241 0.410 19.623 6.289 1.00 0.00 O ATOM 0 H GLU A 241 2.114 14.327 5.902 1.00 0.00 H new ATOM 0 HA GLU A 241 -0.025 14.931 6.080 1.00 0.00 H new ATOM 0 HB2 GLU A 241 0.339 16.665 3.617 1.00 0.00 H new ATOM 0 HB3 GLU A 241 -0.926 16.794 4.823 1.00 0.00 H new ATOM 0 HG2 GLU A 241 0.875 17.235 6.568 1.00 0.00 H new ATOM 0 HG3 GLU A 241 2.057 17.266 5.275 1.00 0.00 H new ATOM 76 N LYS A 242 -1.156 14.738 3.201 1.00 0.00 N ATOM 77 CA LYS A 242 -1.864 13.975 2.186 1.00 0.00 C ATOM 78 C LYS A 242 -0.941 12.884 1.641 1.00 0.00 C ATOM 79 O LYS A 242 -1.386 11.771 1.364 1.00 0.00 O ATOM 80 CB LYS A 242 -2.420 14.906 1.108 1.00 0.00 C ATOM 81 CG LYS A 242 -3.120 14.110 0.005 1.00 0.00 C ATOM 82 CD LYS A 242 -2.207 13.937 -1.212 1.00 0.00 C ATOM 83 CE LYS A 242 -2.958 13.285 -2.374 1.00 0.00 C ATOM 84 NZ LYS A 242 -3.658 12.064 -1.918 1.00 0.00 N ATOM 0 H LYS A 242 -1.254 15.750 3.120 1.00 0.00 H new ATOM 0 HA LYS A 242 -2.730 13.474 2.619 1.00 0.00 H new ATOM 0 HB2 LYS A 242 -3.122 15.609 1.556 1.00 0.00 H new ATOM 0 HB3 LYS A 242 -1.610 15.495 0.678 1.00 0.00 H new ATOM 0 HG2 LYS A 242 -3.412 13.132 0.387 1.00 0.00 H new ATOM 0 HG3 LYS A 242 -4.035 14.622 -0.293 1.00 0.00 H new ATOM 0 HD2 LYS A 242 -1.822 14.908 -1.523 1.00 0.00 H new ATOM 0 HD3 LYS A 242 -1.347 13.325 -0.941 1.00 0.00 H new ATOM 0 HE2 LYS A 242 -3.678 13.990 -2.791 1.00 0.00 H new ATOM 0 HE3 LYS A 242 -2.259 13.034 -3.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 242 -4.049 11.561 -2.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 242 -2.987 11.445 -1.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 242 -4.431 12.327 -1.273 1.00 0.00 H new ATOM 98 N MET A 243 0.328 13.241 1.502 1.00 0.00 N ATOM 99 CA MET A 243 1.312 12.313 0.968 1.00 0.00 C ATOM 100 C MET A 243 1.538 11.142 1.928 1.00 0.00 C ATOM 101 O MET A 243 1.561 9.987 1.506 1.00 0.00 O ATOM 102 CB MET A 243 2.634 13.049 0.741 1.00 0.00 C ATOM 103 CG MET A 243 2.495 14.098 -0.364 1.00 0.00 C ATOM 104 SD MET A 243 2.298 13.297 -1.946 1.00 0.00 S ATOM 105 CE MET A 243 4.007 12.974 -2.344 1.00 0.00 C ATOM 0 H MET A 243 0.697 14.159 1.750 1.00 0.00 H new ATOM 0 HA MET A 243 0.938 11.917 0.024 1.00 0.00 H new ATOM 0 HB2 MET A 243 2.950 13.530 1.667 1.00 0.00 H new ATOM 0 HB3 MET A 243 3.411 12.334 0.472 1.00 0.00 H new ATOM 0 HG2 MET A 243 1.637 14.739 -0.162 1.00 0.00 H new ATOM 0 HG3 MET A 243 3.376 14.740 -0.380 1.00 0.00 H new ATOM 0 HE1 MET A 243 4.296 13.564 -3.214 1.00 0.00 H new ATOM 0 HE2 MET A 243 4.636 13.246 -1.496 1.00 0.00 H new ATOM 0 HE3 MET A 243 4.135 11.914 -2.565 1.00 0.00 H new ATOM 115 N THR A 244 1.695 11.482 3.198 1.00 0.00 N ATOM 116 CA THR A 244 1.859 10.468 4.228 1.00 0.00 C ATOM 117 C THR A 244 0.683 9.490 4.205 1.00 0.00 C ATOM 118 O THR A 244 0.868 8.288 4.391 1.00 0.00 O ATOM 119 CB THR A 244 2.030 11.183 5.570 1.00 0.00 C ATOM 120 OG1 THR A 244 3.397 11.581 5.581 1.00 0.00 O ATOM 121 CG2 THR A 244 1.909 10.229 6.761 1.00 0.00 C ATOM 0 H THR A 244 1.712 12.443 3.538 1.00 0.00 H new ATOM 0 HA THR A 244 2.747 9.862 4.050 1.00 0.00 H new ATOM 0 HB THR A 244 1.282 11.971 5.659 1.00 0.00 H new ATOM 0 HG1 THR A 244 3.593 12.054 6.417 1.00 0.00 H new ATOM 0 HG21 THR A 244 2.038 10.787 7.689 1.00 0.00 H new ATOM 0 HG22 THR A 244 0.925 9.760 6.753 1.00 0.00 H new ATOM 0 HG23 THR A 244 2.678 9.460 6.690 1.00 0.00 H new ATOM 129 N LEU A 245 -0.499 10.041 3.974 1.00 0.00 N ATOM 130 CA LEU A 245 -1.697 9.226 3.870 1.00 0.00 C ATOM 131 C LEU A 245 -1.598 8.338 2.628 1.00 0.00 C ATOM 132 O LEU A 245 -1.916 7.151 2.682 1.00 0.00 O ATOM 133 CB LEU A 245 -2.948 10.105 3.899 1.00 0.00 C ATOM 134 CG LEU A 245 -3.593 10.312 5.271 1.00 0.00 C ATOM 135 CD1 LEU A 245 -4.233 9.018 5.777 1.00 0.00 C ATOM 136 CD2 LEU A 245 -2.582 10.880 6.270 1.00 0.00 C ATOM 0 H LEU A 245 -0.653 11.042 3.856 1.00 0.00 H new ATOM 0 HA LEU A 245 -1.782 8.563 4.731 1.00 0.00 H new ATOM 0 HB2 LEU A 245 -2.691 11.082 3.490 1.00 0.00 H new ATOM 0 HB3 LEU A 245 -3.691 9.666 3.233 1.00 0.00 H new ATOM 0 HG LEU A 245 -4.392 11.046 5.167 1.00 0.00 H new ATOM 0 HD11 LEU A 245 -4.684 9.193 6.754 1.00 0.00 H new ATOM 0 HD12 LEU A 245 -5.001 8.694 5.075 1.00 0.00 H new ATOM 0 HD13 LEU A 245 -3.470 8.244 5.863 1.00 0.00 H new ATOM 0 HD21 LEU A 245 -3.065 11.018 7.237 1.00 0.00 H new ATOM 0 HD22 LEU A 245 -1.747 10.187 6.377 1.00 0.00 H new ATOM 0 HD23 LEU A 245 -2.213 11.840 5.908 1.00 0.00 H new ATOM 148 N SER A 246 -1.154 8.947 1.539 1.00 0.00 N ATOM 149 CA SER A 246 -1.051 8.237 0.274 1.00 0.00 C ATOM 150 C SER A 246 -0.103 7.045 0.419 1.00 0.00 C ATOM 151 O SER A 246 -0.368 5.969 -0.113 1.00 0.00 O ATOM 152 CB SER A 246 -0.569 9.167 -0.841 1.00 0.00 C ATOM 153 OG SER A 246 -1.442 10.278 -1.025 1.00 0.00 O ATOM 0 H SER A 246 -0.861 9.924 1.505 1.00 0.00 H new ATOM 0 HA SER A 246 -2.042 7.873 0.003 1.00 0.00 H new ATOM 0 HB2 SER A 246 0.432 9.528 -0.604 1.00 0.00 H new ATOM 0 HB3 SER A 246 -0.494 8.607 -1.773 1.00 0.00 H new ATOM 0 HG SER A 246 -1.452 10.824 -0.211 1.00 0.00 H new ATOM 159 N ILE A 247 0.984 7.278 1.141 1.00 0.00 N ATOM 160 CA ILE A 247 1.963 6.231 1.381 1.00 0.00 C ATOM 161 C ILE A 247 1.371 5.198 2.342 1.00 0.00 C ATOM 162 O ILE A 247 1.488 3.995 2.115 1.00 0.00 O ATOM 163 CB ILE A 247 3.285 6.833 1.859 1.00 0.00 C ATOM 164 CG1 ILE A 247 3.879 7.763 0.801 1.00 0.00 C ATOM 165 CG2 ILE A 247 4.268 5.736 2.275 1.00 0.00 C ATOM 166 CD1 ILE A 247 5.325 8.129 1.141 1.00 0.00 C ATOM 0 H ILE A 247 1.208 8.177 1.568 1.00 0.00 H new ATOM 0 HA ILE A 247 2.197 5.707 0.455 1.00 0.00 H new ATOM 0 HB ILE A 247 3.084 7.438 2.743 1.00 0.00 H new ATOM 0 HG12 ILE A 247 3.843 7.279 -0.175 1.00 0.00 H new ATOM 0 HG13 ILE A 247 3.278 8.670 0.730 1.00 0.00 H new ATOM 0 HG21 ILE A 247 5.200 6.191 2.611 1.00 0.00 H new ATOM 0 HG22 ILE A 247 3.837 5.150 3.087 1.00 0.00 H new ATOM 0 HG23 ILE A 247 4.468 5.085 1.424 1.00 0.00 H new ATOM 0 HD11 ILE A 247 5.723 8.791 0.372 1.00 0.00 H new ATOM 0 HD12 ILE A 247 5.355 8.634 2.106 1.00 0.00 H new ATOM 0 HD13 ILE A 247 5.929 7.223 1.187 1.00 0.00 H new ATOM 178 N SER A 248 0.752 5.707 3.397 1.00 0.00 N ATOM 179 CA SER A 248 0.226 4.845 4.443 1.00 0.00 C ATOM 180 C SER A 248 -0.740 3.822 3.842 1.00 0.00 C ATOM 181 O SER A 248 -0.856 2.705 4.343 1.00 0.00 O ATOM 182 CB SER A 248 -0.475 5.663 5.529 1.00 0.00 C ATOM 183 OG SER A 248 -0.961 4.840 6.587 1.00 0.00 O ATOM 0 H SER A 248 0.603 6.704 3.550 1.00 0.00 H new ATOM 0 HA SER A 248 1.061 4.318 4.905 1.00 0.00 H new ATOM 0 HB2 SER A 248 0.219 6.400 5.933 1.00 0.00 H new ATOM 0 HB3 SER A 248 -1.305 6.215 5.088 1.00 0.00 H new ATOM 0 HG SER A 248 -1.401 5.399 7.261 1.00 0.00 H new ATOM 189 N VAL A 249 -1.406 4.240 2.776 1.00 0.00 N ATOM 190 CA VAL A 249 -2.429 3.412 2.161 1.00 0.00 C ATOM 191 C VAL A 249 -1.800 2.578 1.044 1.00 0.00 C ATOM 192 O VAL A 249 -1.923 1.354 1.034 1.00 0.00 O ATOM 193 CB VAL A 249 -3.587 4.285 1.676 1.00 0.00 C ATOM 194 CG1 VAL A 249 -4.552 3.482 0.800 1.00 0.00 C ATOM 195 CG2 VAL A 249 -4.323 4.927 2.855 1.00 0.00 C ATOM 0 H VAL A 249 -1.257 5.141 2.322 1.00 0.00 H new ATOM 0 HA VAL A 249 -2.847 2.717 2.889 1.00 0.00 H new ATOM 0 HB VAL A 249 -3.168 5.085 1.066 1.00 0.00 H new ATOM 0 HG11 VAL A 249 -5.366 4.127 0.469 1.00 0.00 H new ATOM 0 HG12 VAL A 249 -4.019 3.096 -0.069 1.00 0.00 H new ATOM 0 HG13 VAL A 249 -4.959 2.650 1.375 1.00 0.00 H new ATOM 0 HG21 VAL A 249 -5.142 5.542 2.481 1.00 0.00 H new ATOM 0 HG22 VAL A 249 -4.722 4.147 3.503 1.00 0.00 H new ATOM 0 HG23 VAL A 249 -3.630 5.550 3.421 1.00 0.00 H new ATOM 205 N LEU A 250 -1.142 3.273 0.128 1.00 0.00 N ATOM 206 CA LEU A 250 -0.658 2.641 -1.088 1.00 0.00 C ATOM 207 C LEU A 250 0.432 1.629 -0.731 1.00 0.00 C ATOM 208 O LEU A 250 0.575 0.605 -1.397 1.00 0.00 O ATOM 209 CB LEU A 250 -0.210 3.698 -2.099 1.00 0.00 C ATOM 210 CG LEU A 250 -1.306 4.618 -2.638 1.00 0.00 C ATOM 211 CD1 LEU A 250 -0.704 5.808 -3.388 1.00 0.00 C ATOM 212 CD2 LEU A 250 -2.300 3.840 -3.502 1.00 0.00 C ATOM 0 H LEU A 250 -0.932 4.268 0.203 1.00 0.00 H new ATOM 0 HA LEU A 250 -1.460 2.087 -1.576 1.00 0.00 H new ATOM 0 HB2 LEU A 250 0.558 4.315 -1.633 1.00 0.00 H new ATOM 0 HB3 LEU A 250 0.258 3.190 -2.942 1.00 0.00 H new ATOM 0 HG LEU A 250 -1.862 5.019 -1.790 1.00 0.00 H new ATOM 0 HD11 LEU A 250 -1.505 6.446 -3.761 1.00 0.00 H new ATOM 0 HD12 LEU A 250 -0.069 6.381 -2.712 1.00 0.00 H new ATOM 0 HD13 LEU A 250 -0.108 5.446 -4.226 1.00 0.00 H new ATOM 0 HD21 LEU A 250 -3.069 4.518 -3.872 1.00 0.00 H new ATOM 0 HD22 LEU A 250 -1.775 3.391 -4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 250 -2.765 3.056 -2.905 1.00 0.00 H new ATOM 224 N LEU A 251 1.174 1.950 0.319 1.00 0.00 N ATOM 225 CA LEU A 251 2.273 1.103 0.746 1.00 0.00 C ATOM 226 C LEU A 251 1.714 -0.212 1.295 1.00 0.00 C ATOM 227 O LEU A 251 2.228 -1.286 0.987 1.00 0.00 O ATOM 228 CB LEU A 251 3.173 1.849 1.735 1.00 0.00 C ATOM 229 CG LEU A 251 4.484 1.154 2.104 1.00 0.00 C ATOM 230 CD1 LEU A 251 5.394 1.015 0.881 1.00 0.00 C ATOM 231 CD2 LEU A 251 5.182 1.877 3.258 1.00 0.00 C ATOM 0 H LEU A 251 1.035 2.786 0.887 1.00 0.00 H new ATOM 0 HA LEU A 251 2.910 0.851 -0.101 1.00 0.00 H new ATOM 0 HB2 LEU A 251 3.409 2.827 1.315 1.00 0.00 H new ATOM 0 HB3 LEU A 251 2.607 2.024 2.650 1.00 0.00 H new ATOM 0 HG LEU A 251 4.251 0.147 2.449 1.00 0.00 H new ATOM 0 HD11 LEU A 251 6.320 0.518 1.171 1.00 0.00 H new ATOM 0 HD12 LEU A 251 4.889 0.425 0.117 1.00 0.00 H new ATOM 0 HD13 LEU A 251 5.623 2.004 0.483 1.00 0.00 H new ATOM 0 HD21 LEU A 251 6.112 1.362 3.501 1.00 0.00 H new ATOM 0 HD22 LEU A 251 5.401 2.904 2.965 1.00 0.00 H new ATOM 0 HD23 LEU A 251 4.531 1.881 4.132 1.00 0.00 H new ATOM 243 N SER A 252 0.669 -0.083 2.099 1.00 0.00 N ATOM 244 CA SER A 252 0.000 -1.250 2.649 1.00 0.00 C ATOM 245 C SER A 252 -0.731 -2.007 1.539 1.00 0.00 C ATOM 246 O SER A 252 -0.868 -3.228 1.601 1.00 0.00 O ATOM 247 CB SER A 252 -0.979 -0.852 3.755 1.00 0.00 C ATOM 248 OG SER A 252 -1.790 0.258 3.377 1.00 0.00 O ATOM 0 H SER A 252 0.269 0.811 2.383 1.00 0.00 H new ATOM 0 HA SER A 252 0.755 -1.903 3.087 1.00 0.00 H new ATOM 0 HB2 SER A 252 -1.617 -1.702 3.997 1.00 0.00 H new ATOM 0 HB3 SER A 252 -0.423 -0.604 4.659 1.00 0.00 H new ATOM 0 HG SER A 252 -1.715 0.404 2.411 1.00 0.00 H new ATOM 254 N LEU A 253 -1.182 -1.252 0.548 1.00 0.00 N ATOM 255 CA LEU A 253 -1.861 -1.839 -0.593 1.00 0.00 C ATOM 256 C LEU A 253 -0.853 -2.628 -1.430 1.00 0.00 C ATOM 257 O LEU A 253 -1.168 -3.701 -1.941 1.00 0.00 O ATOM 258 CB LEU A 253 -2.610 -0.765 -1.383 1.00 0.00 C ATOM 259 CG LEU A 253 -3.906 -1.212 -2.062 1.00 0.00 C ATOM 260 CD1 LEU A 253 -3.672 -2.449 -2.931 1.00 0.00 C ATOM 261 CD2 LEU A 253 -5.014 -1.438 -1.031 1.00 0.00 C ATOM 0 H LEU A 253 -1.090 -0.237 0.512 1.00 0.00 H new ATOM 0 HA LEU A 253 -2.622 -2.545 -0.261 1.00 0.00 H new ATOM 0 HB2 LEU A 253 -2.842 0.058 -0.708 1.00 0.00 H new ATOM 0 HB3 LEU A 253 -1.940 -0.371 -2.147 1.00 0.00 H new ATOM 0 HG LEU A 253 -4.238 -0.412 -2.724 1.00 0.00 H new ATOM 0 HD11 LEU A 253 -4.609 -2.745 -3.402 1.00 0.00 H new ATOM 0 HD12 LEU A 253 -2.936 -2.219 -3.701 1.00 0.00 H new ATOM 0 HD13 LEU A 253 -3.304 -3.266 -2.310 1.00 0.00 H new ATOM 0 HD21 LEU A 253 -5.925 -1.755 -1.539 1.00 0.00 H new ATOM 0 HD22 LEU A 253 -4.704 -2.210 -0.327 1.00 0.00 H new ATOM 0 HD23 LEU A 253 -5.204 -0.510 -0.492 1.00 0.00 H new ATOM 273 N THR A 254 0.341 -2.065 -1.546 1.00 0.00 N ATOM 274 CA THR A 254 1.387 -2.684 -2.342 1.00 0.00 C ATOM 275 C THR A 254 1.928 -3.930 -1.636 1.00 0.00 C ATOM 276 O THR A 254 2.193 -4.945 -2.278 1.00 0.00 O ATOM 277 CB THR A 254 2.460 -1.628 -2.617 1.00 0.00 C ATOM 278 OG1 THR A 254 1.823 -0.708 -3.498 1.00 0.00 O ATOM 279 CG2 THR A 254 3.629 -2.180 -3.436 1.00 0.00 C ATOM 0 H THR A 254 0.607 -1.186 -1.102 1.00 0.00 H new ATOM 0 HA THR A 254 1.001 -3.033 -3.300 1.00 0.00 H new ATOM 0 HB THR A 254 2.833 -1.235 -1.671 1.00 0.00 H new ATOM 0 HG1 THR A 254 1.275 -0.083 -2.978 1.00 0.00 H new ATOM 0 HG21 THR A 254 4.361 -1.390 -3.603 1.00 0.00 H new ATOM 0 HG22 THR A 254 4.098 -3.001 -2.893 1.00 0.00 H new ATOM 0 HG23 THR A 254 3.262 -2.543 -4.396 1.00 0.00 H new ATOM 287 N VAL A 255 2.075 -3.811 -0.325 1.00 0.00 N ATOM 288 CA VAL A 255 2.537 -4.929 0.480 1.00 0.00 C ATOM 289 C VAL A 255 1.505 -6.059 0.415 1.00 0.00 C ATOM 290 O VAL A 255 1.869 -7.228 0.297 1.00 0.00 O ATOM 291 CB VAL A 255 2.821 -4.462 1.909 1.00 0.00 C ATOM 292 CG1 VAL A 255 2.887 -5.650 2.872 1.00 0.00 C ATOM 293 CG2 VAL A 255 4.107 -3.636 1.969 1.00 0.00 C ATOM 0 H VAL A 255 1.882 -2.958 0.200 1.00 0.00 H new ATOM 0 HA VAL A 255 3.475 -5.321 0.087 1.00 0.00 H new ATOM 0 HB VAL A 255 1.996 -3.822 2.223 1.00 0.00 H new ATOM 0 HG11 VAL A 255 3.090 -5.290 3.881 1.00 0.00 H new ATOM 0 HG12 VAL A 255 1.935 -6.181 2.861 1.00 0.00 H new ATOM 0 HG13 VAL A 255 3.683 -6.327 2.561 1.00 0.00 H new ATOM 0 HG21 VAL A 255 4.286 -3.316 2.995 1.00 0.00 H new ATOM 0 HG22 VAL A 255 4.945 -4.242 1.626 1.00 0.00 H new ATOM 0 HG23 VAL A 255 4.007 -2.760 1.328 1.00 0.00 H new ATOM 303 N PHE A 256 0.242 -5.669 0.494 1.00 0.00 N ATOM 304 CA PHE A 256 -0.844 -6.629 0.394 1.00 0.00 C ATOM 305 C PHE A 256 -0.914 -7.235 -1.009 1.00 0.00 C ATOM 306 O PHE A 256 -1.211 -8.418 -1.163 1.00 0.00 O ATOM 307 CB PHE A 256 -2.142 -5.866 0.671 1.00 0.00 C ATOM 308 CG PHE A 256 -3.409 -6.698 0.465 1.00 0.00 C ATOM 309 CD1 PHE A 256 -3.565 -7.874 1.130 1.00 0.00 C ATOM 310 CD2 PHE A 256 -4.379 -6.261 -0.382 1.00 0.00 C ATOM 311 CE1 PHE A 256 -4.742 -8.647 0.938 1.00 0.00 C ATOM 312 CE2 PHE A 256 -5.555 -7.033 -0.574 1.00 0.00 C ATOM 313 CZ PHE A 256 -5.712 -8.210 0.091 1.00 0.00 C ATOM 0 H PHE A 256 -0.054 -4.702 0.626 1.00 0.00 H new ATOM 0 HA PHE A 256 -0.688 -7.441 1.104 1.00 0.00 H new ATOM 0 HB2 PHE A 256 -2.124 -5.499 1.697 1.00 0.00 H new ATOM 0 HB3 PHE A 256 -2.184 -4.992 0.021 1.00 0.00 H new ATOM 0 HD1 PHE A 256 -2.795 -8.220 1.804 1.00 0.00 H new ATOM 0 HD2 PHE A 256 -4.255 -5.326 -0.909 1.00 0.00 H new ATOM 0 HE1 PHE A 256 -4.866 -9.582 1.465 1.00 0.00 H new ATOM 0 HE2 PHE A 256 -6.325 -6.686 -1.248 1.00 0.00 H new ATOM 0 HZ PHE A 256 -6.607 -8.797 -0.054 1.00 0.00 H new ATOM 323 N LEU A 257 -0.633 -6.396 -1.996 1.00 0.00 N ATOM 324 CA LEU A 257 -0.613 -6.845 -3.378 1.00 0.00 C ATOM 325 C LEU A 257 0.541 -7.832 -3.571 1.00 0.00 C ATOM 326 O LEU A 257 0.450 -8.747 -4.388 1.00 0.00 O ATOM 327 CB LEU A 257 -0.567 -5.650 -4.329 1.00 0.00 C ATOM 328 CG LEU A 257 -0.660 -5.977 -5.822 1.00 0.00 C ATOM 329 CD1 LEU A 257 -2.038 -6.538 -6.175 1.00 0.00 C ATOM 330 CD2 LEU A 257 -0.304 -4.756 -6.673 1.00 0.00 C ATOM 0 H LEU A 257 -0.417 -5.408 -1.866 1.00 0.00 H new ATOM 0 HA LEU A 257 -1.533 -7.378 -3.620 1.00 0.00 H new ATOM 0 HB2 LEU A 257 -1.384 -4.976 -4.073 1.00 0.00 H new ATOM 0 HB3 LEU A 257 0.361 -5.107 -4.153 1.00 0.00 H new ATOM 0 HG LEU A 257 0.071 -6.753 -6.048 1.00 0.00 H new ATOM 0 HD11 LEU A 257 -2.078 -6.762 -7.241 1.00 0.00 H new ATOM 0 HD12 LEU A 257 -2.216 -7.450 -5.606 1.00 0.00 H new ATOM 0 HD13 LEU A 257 -2.804 -5.802 -5.930 1.00 0.00 H new ATOM 0 HD21 LEU A 257 -0.378 -5.015 -7.729 1.00 0.00 H new ATOM 0 HD22 LEU A 257 -0.995 -3.943 -6.449 1.00 0.00 H new ATOM 0 HD23 LEU A 257 0.714 -4.440 -6.447 1.00 0.00 H new ATOM 342 N LEU A 258 1.599 -7.612 -2.805 1.00 0.00 N ATOM 343 CA LEU A 258 2.740 -8.512 -2.831 1.00 0.00 C ATOM 344 C LEU A 258 2.350 -9.840 -2.177 1.00 0.00 C ATOM 345 O LEU A 258 2.545 -10.904 -2.762 1.00 0.00 O ATOM 346 CB LEU A 258 3.961 -7.848 -2.190 1.00 0.00 C ATOM 347 CG LEU A 258 5.306 -8.131 -2.859 1.00 0.00 C ATOM 348 CD1 LEU A 258 5.532 -7.201 -4.053 1.00 0.00 C ATOM 349 CD2 LEU A 258 6.450 -8.053 -1.847 1.00 0.00 C ATOM 0 H LEU A 258 1.691 -6.825 -2.163 1.00 0.00 H new ATOM 0 HA LEU A 258 3.028 -8.733 -3.859 1.00 0.00 H new ATOM 0 HB2 LEU A 258 3.801 -6.770 -2.182 1.00 0.00 H new ATOM 0 HB3 LEU A 258 4.020 -8.169 -1.150 1.00 0.00 H new ATOM 0 HG LEU A 258 5.287 -9.150 -3.244 1.00 0.00 H new ATOM 0 HD11 LEU A 258 6.496 -7.424 -4.510 1.00 0.00 H new ATOM 0 HD12 LEU A 258 4.739 -7.351 -4.786 1.00 0.00 H new ATOM 0 HD13 LEU A 258 5.522 -6.165 -3.714 1.00 0.00 H new ATOM 0 HD21 LEU A 258 7.395 -8.258 -2.350 1.00 0.00 H new ATOM 0 HD22 LEU A 258 6.481 -7.055 -1.409 1.00 0.00 H new ATOM 0 HD23 LEU A 258 6.290 -8.790 -1.060 1.00 0.00 H new ATOM 361 N VAL A 259 1.806 -9.733 -0.973 1.00 0.00 N ATOM 362 CA VAL A 259 1.356 -10.910 -0.249 1.00 0.00 C ATOM 363 C VAL A 259 0.434 -11.735 -1.148 1.00 0.00 C ATOM 364 O VAL A 259 0.456 -12.964 -1.104 1.00 0.00 O ATOM 365 CB VAL A 259 0.694 -10.493 1.065 1.00 0.00 C ATOM 366 CG1 VAL A 259 -0.160 -11.628 1.633 1.00 0.00 C ATOM 367 CG2 VAL A 259 1.738 -10.032 2.085 1.00 0.00 C ATOM 0 H VAL A 259 1.667 -8.850 -0.481 1.00 0.00 H new ATOM 0 HA VAL A 259 2.203 -11.543 0.015 1.00 0.00 H new ATOM 0 HB VAL A 259 0.036 -9.650 0.854 1.00 0.00 H new ATOM 0 HG11 VAL A 259 -0.619 -11.305 2.567 1.00 0.00 H new ATOM 0 HG12 VAL A 259 -0.939 -11.890 0.917 1.00 0.00 H new ATOM 0 HG13 VAL A 259 0.469 -12.498 1.820 1.00 0.00 H new ATOM 0 HG21 VAL A 259 1.240 -9.741 3.010 1.00 0.00 H new ATOM 0 HG22 VAL A 259 2.433 -10.847 2.288 1.00 0.00 H new ATOM 0 HG23 VAL A 259 2.286 -9.179 1.685 1.00 0.00 H new ATOM 377 N ILE A 260 -0.356 -11.026 -1.942 1.00 0.00 N ATOM 378 CA ILE A 260 -1.245 -11.677 -2.887 1.00 0.00 C ATOM 379 C ILE A 260 -0.418 -12.503 -3.875 1.00 0.00 C ATOM 380 O ILE A 260 -0.730 -13.663 -4.133 1.00 0.00 O ATOM 381 CB ILE A 260 -2.158 -10.650 -3.559 1.00 0.00 C ATOM 382 CG1 ILE A 260 -3.414 -10.401 -2.722 1.00 0.00 C ATOM 383 CG2 ILE A 260 -2.497 -11.069 -4.991 1.00 0.00 C ATOM 384 CD1 ILE A 260 -4.243 -9.256 -3.303 1.00 0.00 C ATOM 0 H ILE A 260 -0.398 -10.007 -1.949 1.00 0.00 H new ATOM 0 HA ILE A 260 -1.909 -12.370 -2.369 1.00 0.00 H new ATOM 0 HB ILE A 260 -1.619 -9.704 -3.620 1.00 0.00 H new ATOM 0 HG12 ILE A 260 -4.017 -11.309 -2.686 1.00 0.00 H new ATOM 0 HG13 ILE A 260 -3.131 -10.165 -1.696 1.00 0.00 H new ATOM 0 HG21 ILE A 260 -3.147 -10.321 -5.445 1.00 0.00 H new ATOM 0 HG22 ILE A 260 -1.579 -11.153 -5.573 1.00 0.00 H new ATOM 0 HG23 ILE A 260 -3.007 -12.032 -4.977 1.00 0.00 H new ATOM 0 HD11 ILE A 260 -5.130 -9.101 -2.689 1.00 0.00 H new ATOM 0 HD12 ILE A 260 -3.646 -8.344 -3.315 1.00 0.00 H new ATOM 0 HD13 ILE A 260 -4.546 -9.505 -4.320 1.00 0.00 H new ATOM 396 N VAL A 261 0.622 -11.870 -4.401 1.00 0.00 N ATOM 397 CA VAL A 261 1.440 -12.499 -5.423 1.00 0.00 C ATOM 398 C VAL A 261 2.110 -13.745 -4.840 1.00 0.00 C ATOM 399 O VAL A 261 2.430 -14.680 -5.572 1.00 0.00 O ATOM 400 CB VAL A 261 2.443 -11.488 -5.985 1.00 0.00 C ATOM 401 CG1 VAL A 261 3.550 -12.192 -6.769 1.00 0.00 C ATOM 402 CG2 VAL A 261 1.739 -10.441 -6.849 1.00 0.00 C ATOM 0 H VAL A 261 0.916 -10.929 -4.138 1.00 0.00 H new ATOM 0 HA VAL A 261 0.822 -12.825 -6.260 1.00 0.00 H new ATOM 0 HB VAL A 261 2.906 -10.972 -5.144 1.00 0.00 H new ATOM 0 HG11 VAL A 261 4.249 -11.451 -7.157 1.00 0.00 H new ATOM 0 HG12 VAL A 261 4.080 -12.881 -6.111 1.00 0.00 H new ATOM 0 HG13 VAL A 261 3.112 -12.747 -7.598 1.00 0.00 H new ATOM 0 HG21 VAL A 261 2.474 -9.735 -7.236 1.00 0.00 H new ATOM 0 HG22 VAL A 261 1.236 -10.934 -7.681 1.00 0.00 H new ATOM 0 HG23 VAL A 261 1.004 -9.907 -6.247 1.00 0.00 H new ATOM 412 N GLU A 262 2.303 -13.716 -3.530 1.00 0.00 N ATOM 413 CA GLU A 262 2.874 -14.855 -2.833 1.00 0.00 C ATOM 414 C GLU A 262 1.849 -15.986 -2.736 1.00 0.00 C ATOM 415 O GLU A 262 2.198 -17.158 -2.871 1.00 0.00 O ATOM 416 CB GLU A 262 3.378 -14.451 -1.446 1.00 0.00 C ATOM 417 CG GLU A 262 4.778 -13.840 -1.527 1.00 0.00 C ATOM 418 CD GLU A 262 4.710 -12.364 -1.926 1.00 0.00 C ATOM 419 OE1 GLU A 262 4.545 -11.542 -0.946 1.00 0.00 O ATOM 420 OE2 GLU A 262 4.810 -12.041 -3.118 1.00 0.00 O ATOM 0 H GLU A 262 2.074 -12.921 -2.933 1.00 0.00 H new ATOM 0 HA GLU A 262 3.730 -15.215 -3.404 1.00 0.00 H new ATOM 0 HB2 GLU A 262 2.690 -13.733 -1.000 1.00 0.00 H new ATOM 0 HB3 GLU A 262 3.396 -15.324 -0.793 1.00 0.00 H new ATOM 0 HG2 GLU A 262 5.277 -13.937 -0.563 1.00 0.00 H new ATOM 0 HG3 GLU A 262 5.377 -14.389 -2.253 1.00 0.00 H new ATOM 428 N LEU A 263 0.605 -15.597 -2.501 1.00 0.00 N ATOM 429 CA LEU A 263 -0.445 -16.566 -2.235 1.00 0.00 C ATOM 430 C LEU A 263 -0.954 -17.138 -3.560 1.00 0.00 C ATOM 431 O LEU A 263 -1.367 -18.295 -3.623 1.00 0.00 O ATOM 432 CB LEU A 263 -1.544 -15.942 -1.373 1.00 0.00 C ATOM 433 CG LEU A 263 -2.217 -16.874 -0.365 1.00 0.00 C ATOM 434 CD1 LEU A 263 -3.112 -16.089 0.596 1.00 0.00 C ATOM 435 CD2 LEU A 263 -2.983 -17.990 -1.078 1.00 0.00 C ATOM 0 H LEU A 263 0.300 -14.624 -2.489 1.00 0.00 H new ATOM 0 HA LEU A 263 -0.053 -17.402 -1.656 1.00 0.00 H new ATOM 0 HB2 LEU A 263 -1.117 -15.099 -0.829 1.00 0.00 H new ATOM 0 HB3 LEU A 263 -2.312 -15.539 -2.034 1.00 0.00 H new ATOM 0 HG LEU A 263 -1.439 -17.348 0.234 1.00 0.00 H new ATOM 0 HD11 LEU A 263 -3.578 -16.776 1.302 1.00 0.00 H new ATOM 0 HD12 LEU A 263 -2.511 -15.361 1.141 1.00 0.00 H new ATOM 0 HD13 LEU A 263 -3.886 -15.570 0.030 1.00 0.00 H new ATOM 0 HD21 LEU A 263 -3.452 -18.639 -0.339 1.00 0.00 H new ATOM 0 HD22 LEU A 263 -3.751 -17.554 -1.717 1.00 0.00 H new ATOM 0 HD23 LEU A 263 -2.293 -18.574 -1.687 1.00 0.00 H new ATOM 447 N ILE A 264 -0.906 -16.302 -4.586 1.00 0.00 N ATOM 448 CA ILE A 264 -1.552 -16.626 -5.847 1.00 0.00 C ATOM 449 C ILE A 264 -1.085 -18.006 -6.313 1.00 0.00 C ATOM 450 O ILE A 264 -1.904 -18.871 -6.621 1.00 0.00 O ATOM 451 CB ILE A 264 -1.312 -15.516 -6.872 1.00 0.00 C ATOM 452 CG1 ILE A 264 -2.310 -14.373 -6.687 1.00 0.00 C ATOM 453 CG2 ILE A 264 -1.336 -16.074 -8.298 1.00 0.00 C ATOM 454 CD1 ILE A 264 -3.638 -14.686 -7.380 1.00 0.00 C ATOM 0 H ILE A 264 -0.430 -15.400 -4.570 1.00 0.00 H new ATOM 0 HA ILE A 264 -2.633 -16.681 -5.719 1.00 0.00 H new ATOM 0 HB ILE A 264 -0.317 -15.104 -6.703 1.00 0.00 H new ATOM 0 HG12 ILE A 264 -2.482 -14.204 -5.624 1.00 0.00 H new ATOM 0 HG13 ILE A 264 -1.892 -13.452 -7.093 1.00 0.00 H new ATOM 0 HG21 ILE A 264 -1.163 -15.265 -9.008 1.00 0.00 H new ATOM 0 HG22 ILE A 264 -0.555 -16.826 -8.407 1.00 0.00 H new ATOM 0 HG23 ILE A 264 -2.307 -16.528 -8.495 1.00 0.00 H new ATOM 0 HD11 ILE A 264 -4.330 -13.857 -7.233 1.00 0.00 H new ATOM 0 HD12 ILE A 264 -3.467 -14.830 -8.447 1.00 0.00 H new ATOM 0 HD13 ILE A 264 -4.065 -15.594 -6.955 1.00 0.00 H new ATOM 466 N PRO A 265 0.264 -18.175 -6.351 1.00 0.00 N ATOM 467 CA PRO A 265 0.851 -19.394 -6.880 1.00 0.00 C ATOM 468 C PRO A 265 0.700 -20.549 -5.887 1.00 0.00 C ATOM 469 O PRO A 265 1.254 -21.628 -6.096 1.00 0.00 O ATOM 470 CB PRO A 265 2.302 -19.042 -7.164 1.00 0.00 C ATOM 471 CG PRO A 265 2.590 -17.786 -6.357 1.00 0.00 C ATOM 472 CD PRO A 265 1.263 -17.212 -5.895 1.00 0.00 C ATOM 0 HA PRO A 265 0.355 -19.741 -7.786 1.00 0.00 H new ATOM 0 HB2 PRO A 265 2.966 -19.855 -6.871 1.00 0.00 H new ATOM 0 HB3 PRO A 265 2.461 -18.868 -8.228 1.00 0.00 H new ATOM 0 HG2 PRO A 265 3.223 -18.020 -5.501 1.00 0.00 H new ATOM 0 HG3 PRO A 265 3.130 -17.059 -6.963 1.00 0.00 H new ATOM 0 HD2 PRO A 265 1.237 -17.097 -4.811 1.00 0.00 H new ATOM 0 HD3 PRO A 265 1.087 -16.226 -6.324 1.00 0.00 H new ATOM 480 N SER A 266 -0.053 -20.285 -4.829 1.00 0.00 N ATOM 481 CA SER A 266 -0.293 -21.292 -3.811 1.00 0.00 C ATOM 482 C SER A 266 -1.739 -21.783 -3.892 1.00 0.00 C ATOM 483 O SER A 266 -2.006 -22.973 -3.726 1.00 0.00 O ATOM 484 CB SER A 266 0.004 -20.746 -2.413 1.00 0.00 C ATOM 485 OG SER A 266 1.001 -21.510 -1.742 1.00 0.00 O ATOM 0 H SER A 266 -0.505 -19.387 -4.655 1.00 0.00 H new ATOM 0 HA SER A 266 0.380 -22.130 -3.994 1.00 0.00 H new ATOM 0 HB2 SER A 266 0.333 -19.710 -2.491 1.00 0.00 H new ATOM 0 HB3 SER A 266 -0.912 -20.746 -1.822 1.00 0.00 H new ATOM 0 HG SER A 266 1.163 -21.128 -0.854 1.00 0.00 H new ATOM 491 N THR A 267 -2.637 -20.842 -4.147 1.00 0.00 N ATOM 492 CA THR A 267 -4.050 -21.163 -4.248 1.00 0.00 C ATOM 493 C THR A 267 -4.665 -20.485 -5.475 1.00 0.00 C ATOM 494 O THR A 267 -5.305 -19.442 -5.356 1.00 0.00 O ATOM 495 CB THR A 267 -4.721 -20.763 -2.933 1.00 0.00 C ATOM 496 OG1 THR A 267 -3.963 -21.443 -1.936 1.00 0.00 O ATOM 497 CG2 THR A 267 -6.129 -21.347 -2.793 1.00 0.00 C ATOM 0 H THR A 267 -2.413 -19.857 -4.287 1.00 0.00 H new ATOM 0 HA THR A 267 -4.203 -22.232 -4.396 1.00 0.00 H new ATOM 0 HB THR A 267 -4.770 -19.676 -2.866 1.00 0.00 H new ATOM 0 HG1 THR A 267 -4.329 -21.238 -1.050 1.00 0.00 H new ATOM 0 HG21 THR A 267 -6.560 -21.033 -1.843 1.00 0.00 H new ATOM 0 HG22 THR A 267 -6.754 -20.989 -3.611 1.00 0.00 H new ATOM 0 HG23 THR A 267 -6.076 -22.435 -2.825 1.00 0.00 H new HETATM 505 N NH2 A 268 -4.449 -21.107 -6.626 1.00 0.00 N TER 508 NH2 A 268