USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 226 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 Single : A 224 HIS : no HD1:sc= -0.018 X(o=-0.018,f=-0.35) USER MOD Single : A 231 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 232 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 240 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 250 GLN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD Single : A 251 ASN : amide:sc= 1.29 K(o=1.3,f=-9!) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 222 -14.494 -2.831 4.052 1.00 0.00 N ATOM 31 CA PRO A 222 -14.239 -1.660 3.230 1.00 0.00 C ATOM 32 C PRO A 222 -14.321 -1.989 1.748 1.00 0.00 C ATOM 33 O PRO A 222 -14.451 -3.151 1.365 1.00 0.00 O ATOM 34 CB PRO A 222 -12.838 -1.173 3.588 1.00 0.00 C ATOM 35 CG PRO A 222 -12.159 -2.369 4.267 1.00 0.00 C ATOM 36 CD PRO A 222 -13.264 -3.372 4.590 1.00 0.00 C ATOM 0 HA PRO A 222 -14.990 -0.893 3.420 1.00 0.00 H new ATOM 0 HB2 PRO A 222 -12.290 -0.862 2.699 1.00 0.00 H new ATOM 0 HB3 PRO A 222 -12.879 -0.312 4.255 1.00 0.00 H new ATOM 0 HG2 PRO A 222 -11.411 -2.814 3.611 1.00 0.00 H new ATOM 0 HG3 PRO A 222 -11.641 -2.057 5.174 1.00 0.00 H new ATOM 0 HD2 PRO A 222 -13.044 -4.344 4.149 1.00 0.00 H new ATOM 0 HD3 PRO A 222 -13.347 -3.522 5.666 1.00 0.00 H new ATOM 44 N GLU A 223 -14.152 -0.958 0.928 1.00 0.00 N ATOM 45 CA GLU A 223 -14.047 -1.082 -0.516 1.00 0.00 C ATOM 46 C GLU A 223 -12.812 -1.899 -0.910 1.00 0.00 C ATOM 47 O GLU A 223 -12.915 -2.840 -1.693 1.00 0.00 O ATOM 48 CB GLU A 223 -13.960 0.312 -1.151 1.00 0.00 C ATOM 49 CG GLU A 223 -15.115 1.259 -0.815 1.00 0.00 C ATOM 50 CD GLU A 223 -15.094 2.498 -1.716 1.00 0.00 C ATOM 51 OE1 GLU A 223 -14.047 3.174 -1.797 1.00 0.00 O ATOM 52 OE2 GLU A 223 -16.136 2.767 -2.371 1.00 0.00 O ATOM 0 H GLU A 223 -14.083 0.005 1.257 1.00 0.00 H new ATOM 0 HA GLU A 223 -14.935 -1.600 -0.879 1.00 0.00 H new ATOM 0 HB2 GLU A 223 -13.027 0.779 -0.836 1.00 0.00 H new ATOM 0 HB3 GLU A 223 -13.910 0.197 -2.234 1.00 0.00 H new ATOM 0 HG2 GLU A 223 -16.064 0.736 -0.933 1.00 0.00 H new ATOM 0 HG3 GLU A 223 -15.047 1.564 0.229 1.00 0.00 H new ATOM 59 N HIS A 224 -11.648 -1.554 -0.351 1.00 0.00 N ATOM 60 CA HIS A 224 -10.345 -2.119 -0.685 1.00 0.00 C ATOM 61 C HIS A 224 -9.654 -2.506 0.620 1.00 0.00 C ATOM 62 O HIS A 224 -10.013 -1.987 1.682 1.00 0.00 O ATOM 63 CB HIS A 224 -9.496 -1.095 -1.464 1.00 0.00 C ATOM 64 CG HIS A 224 -10.273 -0.281 -2.472 1.00 0.00 C ATOM 65 ND1 HIS A 224 -10.768 0.992 -2.269 1.00 0.00 N ATOM 66 CD2 HIS A 224 -10.701 -0.707 -3.701 1.00 0.00 C ATOM 67 CE1 HIS A 224 -11.528 1.310 -3.326 1.00 0.00 C ATOM 68 NE2 HIS A 224 -11.488 0.323 -4.240 1.00 0.00 N ATOM 0 H HIS A 224 -11.590 -0.842 0.377 1.00 0.00 H new ATOM 0 HA HIS A 224 -10.466 -2.996 -1.321 1.00 0.00 H new ATOM 0 HB2 HIS A 224 -9.024 -0.417 -0.753 1.00 0.00 H new ATOM 0 HB3 HIS A 224 -8.695 -1.623 -1.981 1.00 0.00 H new ATOM 0 HD2 HIS A 224 -10.476 -1.655 -4.167 1.00 0.00 H new ATOM 0 HE1 HIS A 224 -12.091 2.226 -3.429 1.00 0.00 H new ATOM 0 HE2 HIS A 224 -11.944 0.323 -5.153 1.00 0.00 H new ATOM 76 N ILE A 225 -8.655 -3.381 0.567 1.00 0.00 N ATOM 77 CA ILE A 225 -7.938 -3.908 1.724 1.00 0.00 C ATOM 78 C ILE A 225 -6.450 -3.594 1.540 1.00 0.00 C ATOM 79 O ILE A 225 -5.995 -3.521 0.405 1.00 0.00 O ATOM 80 CB ILE A 225 -8.313 -5.399 1.866 1.00 0.00 C ATOM 81 CG1 ILE A 225 -9.700 -5.390 2.537 1.00 0.00 C ATOM 82 CG2 ILE A 225 -7.325 -6.294 2.634 1.00 0.00 C ATOM 83 CD1 ILE A 225 -10.125 -6.733 3.095 1.00 0.00 C ATOM 0 H ILE A 225 -8.309 -3.757 -0.316 1.00 0.00 H new ATOM 0 HA ILE A 225 -8.212 -3.446 2.673 1.00 0.00 H new ATOM 0 HB ILE A 225 -8.295 -5.857 0.877 1.00 0.00 H new ATOM 0 HG12 ILE A 225 -9.697 -4.658 3.344 1.00 0.00 H new ATOM 0 HG13 ILE A 225 -10.442 -5.059 1.810 1.00 0.00 H new ATOM 0 HG21 ILE A 225 -7.705 -7.315 2.662 1.00 0.00 H new ATOM 0 HG22 ILE A 225 -6.357 -6.281 2.133 1.00 0.00 H new ATOM 0 HG23 ILE A 225 -7.212 -5.921 3.652 1.00 0.00 H new ATOM 0 HD11 ILE A 225 -11.111 -6.642 3.550 1.00 0.00 H new ATOM 0 HD12 ILE A 225 -10.163 -7.466 2.289 1.00 0.00 H new ATOM 0 HD13 ILE A 225 -9.407 -7.058 3.848 1.00 0.00 H new ATOM 95 N PRO A 226 -5.689 -3.343 2.616 1.00 0.00 N ATOM 96 CA PRO A 226 -4.259 -3.081 2.520 1.00 0.00 C ATOM 97 C PRO A 226 -3.473 -4.360 2.211 1.00 0.00 C ATOM 98 O PRO A 226 -4.011 -5.467 2.275 1.00 0.00 O ATOM 99 CB PRO A 226 -3.879 -2.482 3.868 1.00 0.00 C ATOM 100 CG PRO A 226 -4.918 -3.019 4.849 1.00 0.00 C ATOM 101 CD PRO A 226 -6.132 -3.361 3.998 1.00 0.00 C ATOM 0 HA PRO A 226 -4.019 -2.402 1.701 1.00 0.00 H new ATOM 0 HB2 PRO A 226 -2.871 -2.777 4.160 1.00 0.00 H new ATOM 0 HB3 PRO A 226 -3.895 -1.393 3.834 1.00 0.00 H new ATOM 0 HG2 PRO A 226 -4.546 -3.898 5.375 1.00 0.00 H new ATOM 0 HG3 PRO A 226 -5.165 -2.275 5.607 1.00 0.00 H new ATOM 0 HD2 PRO A 226 -6.528 -4.341 4.265 1.00 0.00 H new ATOM 0 HD3 PRO A 226 -6.933 -2.639 4.158 1.00 0.00 H new ATOM 109 N ASP A 227 -2.190 -4.219 1.897 1.00 0.00 N ATOM 110 CA ASP A 227 -1.328 -5.338 1.523 1.00 0.00 C ATOM 111 C ASP A 227 -0.400 -5.664 2.699 1.00 0.00 C ATOM 112 O ASP A 227 0.423 -4.818 3.058 1.00 0.00 O ATOM 113 CB ASP A 227 -0.561 -5.029 0.239 1.00 0.00 C ATOM 114 CG ASP A 227 0.081 -6.299 -0.329 1.00 0.00 C ATOM 115 OD1 ASP A 227 0.502 -7.196 0.443 1.00 0.00 O ATOM 116 OD2 ASP A 227 0.061 -6.413 -1.574 1.00 0.00 O ATOM 0 H ASP A 227 -1.713 -3.317 1.894 1.00 0.00 H new ATOM 0 HA ASP A 227 -1.932 -6.220 1.310 1.00 0.00 H new ATOM 0 HB2 ASP A 227 -1.237 -4.596 -0.499 1.00 0.00 H new ATOM 0 HB3 ASP A 227 0.210 -4.285 0.440 1.00 0.00 H new ATOM 121 N PRO A 228 -0.578 -6.804 3.391 1.00 0.00 N ATOM 122 CA PRO A 228 0.165 -7.128 4.600 1.00 0.00 C ATOM 123 C PRO A 228 1.577 -7.618 4.277 1.00 0.00 C ATOM 124 O PRO A 228 2.492 -7.407 5.081 1.00 0.00 O ATOM 125 CB PRO A 228 -0.648 -8.235 5.279 1.00 0.00 C ATOM 126 CG PRO A 228 -1.267 -8.973 4.094 1.00 0.00 C ATOM 127 CD PRO A 228 -1.549 -7.844 3.107 1.00 0.00 C ATOM 0 HA PRO A 228 0.290 -6.253 5.238 1.00 0.00 H new ATOM 0 HB2 PRO A 228 -0.017 -8.890 5.879 1.00 0.00 H new ATOM 0 HB3 PRO A 228 -1.409 -7.828 5.945 1.00 0.00 H new ATOM 0 HG2 PRO A 228 -0.585 -9.714 3.677 1.00 0.00 H new ATOM 0 HG3 PRO A 228 -2.178 -9.501 4.377 1.00 0.00 H new ATOM 0 HD2 PRO A 228 -1.455 -8.194 2.079 1.00 0.00 H new ATOM 0 HD3 PRO A 228 -2.566 -7.469 3.225 1.00 0.00 H new ATOM 135 N ASP A 229 1.755 -8.308 3.148 1.00 0.00 N ATOM 136 CA ASP A 229 3.033 -8.888 2.749 1.00 0.00 C ATOM 137 C ASP A 229 3.970 -7.787 2.258 1.00 0.00 C ATOM 138 O ASP A 229 5.159 -7.795 2.580 1.00 0.00 O ATOM 139 CB ASP A 229 2.832 -9.958 1.666 1.00 0.00 C ATOM 140 CG ASP A 229 4.141 -10.680 1.311 1.00 0.00 C ATOM 141 OD1 ASP A 229 5.130 -10.593 2.076 1.00 0.00 O ATOM 142 OD2 ASP A 229 4.178 -11.355 0.257 1.00 0.00 O ATOM 0 H ASP A 229 1.004 -8.480 2.479 1.00 0.00 H new ATOM 0 HA ASP A 229 3.485 -9.373 3.615 1.00 0.00 H new ATOM 0 HB2 ASP A 229 2.099 -10.687 2.010 1.00 0.00 H new ATOM 0 HB3 ASP A 229 2.422 -9.492 0.770 1.00 0.00 H new ATOM 147 N ALA A 230 3.433 -6.795 1.543 1.00 0.00 N ATOM 148 CA ALA A 230 4.184 -5.633 1.096 1.00 0.00 C ATOM 149 C ALA A 230 4.740 -4.837 2.287 1.00 0.00 C ATOM 150 O ALA A 230 4.039 -4.048 2.928 1.00 0.00 O ATOM 151 CB ALA A 230 3.307 -4.764 0.204 1.00 0.00 C ATOM 0 H ALA A 230 2.454 -6.782 1.258 1.00 0.00 H new ATOM 0 HA ALA A 230 5.040 -5.972 0.513 1.00 0.00 H new ATOM 0 HB1 ALA A 230 3.874 -3.895 -0.128 1.00 0.00 H new ATOM 0 HB2 ALA A 230 2.986 -5.341 -0.663 1.00 0.00 H new ATOM 0 HB3 ALA A 230 2.432 -4.434 0.764 1.00 0.00 H new ATOM 157 N LYS A 231 6.023 -5.040 2.567 1.00 0.00 N ATOM 158 CA LYS A 231 6.863 -4.231 3.448 1.00 0.00 C ATOM 159 C LYS A 231 7.538 -3.127 2.617 1.00 0.00 C ATOM 160 O LYS A 231 7.517 -3.208 1.384 1.00 0.00 O ATOM 161 CB LYS A 231 7.903 -5.175 4.086 1.00 0.00 C ATOM 162 CG LYS A 231 8.996 -5.515 3.067 1.00 0.00 C ATOM 163 CD LYS A 231 9.890 -6.695 3.406 1.00 0.00 C ATOM 164 CE LYS A 231 10.875 -6.722 2.237 1.00 0.00 C ATOM 165 NZ LYS A 231 11.715 -7.923 2.218 1.00 0.00 N ATOM 0 H LYS A 231 6.537 -5.822 2.161 1.00 0.00 H new ATOM 0 HA LYS A 231 6.283 -3.749 4.234 1.00 0.00 H new ATOM 0 HB2 LYS A 231 8.346 -4.702 4.963 1.00 0.00 H new ATOM 0 HB3 LYS A 231 7.416 -6.088 4.428 1.00 0.00 H new ATOM 0 HG2 LYS A 231 8.519 -5.712 2.107 1.00 0.00 H new ATOM 0 HG3 LYS A 231 9.626 -4.635 2.935 1.00 0.00 H new ATOM 0 HD2 LYS A 231 10.399 -6.556 4.360 1.00 0.00 H new ATOM 0 HD3 LYS A 231 9.324 -7.623 3.479 1.00 0.00 H new ATOM 0 HE2 LYS A 231 10.320 -6.660 1.301 1.00 0.00 H new ATOM 0 HE3 LYS A 231 11.514 -5.840 2.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 231 12.360 -7.882 1.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 231 12.269 -7.973 3.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 231 11.112 -8.767 2.140 1.00 0.00 H new ATOM 179 N LYS A 232 8.169 -2.140 3.259 1.00 0.00 N ATOM 180 CA LYS A 232 8.996 -1.110 2.609 1.00 0.00 C ATOM 181 C LYS A 232 9.905 -1.673 1.498 1.00 0.00 C ATOM 182 O LYS A 232 10.402 -2.803 1.601 1.00 0.00 O ATOM 183 CB LYS A 232 9.858 -0.363 3.655 1.00 0.00 C ATOM 184 CG LYS A 232 9.425 1.086 3.889 1.00 0.00 C ATOM 185 CD LYS A 232 10.297 1.736 4.969 1.00 0.00 C ATOM 186 CE LYS A 232 10.042 3.241 4.965 1.00 0.00 C ATOM 187 NZ LYS A 232 10.854 3.946 5.983 1.00 0.00 N ATOM 0 H LYS A 232 8.120 -2.029 4.272 1.00 0.00 H new ATOM 0 HA LYS A 232 8.300 -0.417 2.137 1.00 0.00 H new ATOM 0 HB2 LYS A 232 9.814 -0.903 4.601 1.00 0.00 H new ATOM 0 HB3 LYS A 232 10.898 -0.374 3.330 1.00 0.00 H new ATOM 0 HG2 LYS A 232 9.504 1.651 2.960 1.00 0.00 H new ATOM 0 HG3 LYS A 232 8.378 1.115 4.191 1.00 0.00 H new ATOM 0 HD2 LYS A 232 10.063 1.316 5.947 1.00 0.00 H new ATOM 0 HD3 LYS A 232 11.350 1.531 4.778 1.00 0.00 H new ATOM 0 HE2 LYS A 232 10.269 3.644 3.978 1.00 0.00 H new ATOM 0 HE3 LYS A 232 8.985 3.430 5.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 232 10.649 4.965 5.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 232 10.620 3.580 6.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 232 11.864 3.788 5.792 1.00 0.00 H new ATOM 201 N PRO A 233 10.205 -0.887 0.449 1.00 0.00 N ATOM 202 CA PRO A 233 11.301 -1.206 -0.445 1.00 0.00 C ATOM 203 C PRO A 233 12.583 -1.245 0.373 1.00 0.00 C ATOM 204 O PRO A 233 12.869 -0.353 1.173 1.00 0.00 O ATOM 205 CB PRO A 233 11.357 -0.099 -1.508 1.00 0.00 C ATOM 206 CG PRO A 233 10.098 0.734 -1.278 1.00 0.00 C ATOM 207 CD PRO A 233 9.692 0.439 0.161 1.00 0.00 C ATOM 0 HA PRO A 233 11.171 -2.172 -0.933 1.00 0.00 H new ATOM 0 HB2 PRO A 233 12.256 0.507 -1.400 1.00 0.00 H new ATOM 0 HB3 PRO A 233 11.374 -0.518 -2.514 1.00 0.00 H new ATOM 0 HG2 PRO A 233 10.295 1.796 -1.423 1.00 0.00 H new ATOM 0 HG3 PRO A 233 9.308 0.458 -1.976 1.00 0.00 H new ATOM 0 HD2 PRO A 233 10.110 1.178 0.845 1.00 0.00 H new ATOM 0 HD3 PRO A 233 8.609 0.474 0.277 1.00 0.00 H new ATOM 215 N GLU A 234 13.405 -2.255 0.125 1.00 0.00 N ATOM 216 CA GLU A 234 14.741 -2.323 0.677 1.00 0.00 C ATOM 217 C GLU A 234 15.647 -1.243 0.075 1.00 0.00 C ATOM 218 O GLU A 234 16.679 -0.896 0.642 1.00 0.00 O ATOM 219 CB GLU A 234 15.212 -3.753 0.464 1.00 0.00 C ATOM 220 CG GLU A 234 15.785 -4.117 -0.910 1.00 0.00 C ATOM 221 CD GLU A 234 16.011 -5.629 -1.021 1.00 0.00 C ATOM 222 OE1 GLU A 234 15.782 -6.374 -0.035 1.00 0.00 O ATOM 223 OE2 GLU A 234 16.431 -6.119 -2.096 1.00 0.00 O ATOM 0 H GLU A 234 13.159 -3.049 -0.466 1.00 0.00 H new ATOM 0 HA GLU A 234 14.767 -2.103 1.744 1.00 0.00 H new ATOM 0 HB2 GLU A 234 15.973 -3.970 1.213 1.00 0.00 H new ATOM 0 HB3 GLU A 234 14.370 -4.416 0.663 1.00 0.00 H new ATOM 0 HG2 GLU A 234 15.102 -3.788 -1.693 1.00 0.00 H new ATOM 0 HG3 GLU A 234 16.727 -3.591 -1.067 1.00 0.00 H new ATOM 230 N ASP A 235 15.186 -0.676 -1.040 1.00 0.00 N ATOM 231 CA ASP A 235 15.850 0.291 -1.910 1.00 0.00 C ATOM 232 C ASP A 235 15.229 1.699 -1.796 1.00 0.00 C ATOM 233 O ASP A 235 15.419 2.540 -2.674 1.00 0.00 O ATOM 234 CB ASP A 235 15.795 -0.273 -3.340 1.00 0.00 C ATOM 235 CG ASP A 235 16.981 0.154 -4.197 1.00 0.00 C ATOM 236 OD1 ASP A 235 18.133 -0.196 -3.828 1.00 0.00 O ATOM 237 OD2 ASP A 235 16.751 0.727 -5.280 1.00 0.00 O ATOM 0 H ASP A 235 14.254 -0.903 -1.387 1.00 0.00 H new ATOM 0 HA ASP A 235 16.888 0.426 -1.608 1.00 0.00 H new ATOM 0 HB2 ASP A 235 15.761 -1.361 -3.294 1.00 0.00 H new ATOM 0 HB3 ASP A 235 14.872 0.055 -3.818 1.00 0.00 H new ATOM 242 N TRP A 236 14.423 1.946 -0.755 1.00 0.00 N ATOM 243 CA TRP A 236 13.722 3.195 -0.490 1.00 0.00 C ATOM 244 C TRP A 236 14.677 4.344 -0.150 1.00 0.00 C ATOM 245 O TRP A 236 15.749 4.116 0.419 1.00 0.00 O ATOM 246 CB TRP A 236 12.774 2.940 0.692 1.00 0.00 C ATOM 247 CG TRP A 236 11.818 4.040 1.026 1.00 0.00 C ATOM 248 CD1 TRP A 236 11.701 4.671 2.217 1.00 0.00 C ATOM 249 CD2 TRP A 236 10.825 4.645 0.156 1.00 0.00 C ATOM 250 NE1 TRP A 236 10.684 5.608 2.149 1.00 0.00 N ATOM 251 CE2 TRP A 236 10.099 5.614 0.903 1.00 0.00 C ATOM 252 CE3 TRP A 236 10.472 4.463 -1.195 1.00 0.00 C ATOM 253 CZ2 TRP A 236 9.044 6.344 0.348 1.00 0.00 C ATOM 254 CZ3 TRP A 236 9.435 5.214 -1.774 1.00 0.00 C ATOM 255 CH2 TRP A 236 8.729 6.153 -1.005 1.00 0.00 C ATOM 0 H TRP A 236 14.237 1.240 -0.043 1.00 0.00 H new ATOM 0 HA TRP A 236 13.182 3.498 -1.387 1.00 0.00 H new ATOM 0 HB2 TRP A 236 12.198 2.039 0.480 1.00 0.00 H new ATOM 0 HB3 TRP A 236 13.378 2.732 1.575 1.00 0.00 H new ATOM 0 HD1 TRP A 236 12.308 4.474 3.088 1.00 0.00 H new ATOM 0 HE1 TRP A 236 10.405 6.214 2.921 1.00 0.00 H new ATOM 0 HE3 TRP A 236 11.004 3.738 -1.793 1.00 0.00 H new ATOM 0 HZ2 TRP A 236 8.482 7.042 0.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 236 9.180 5.069 -2.813 1.00 0.00 H new ATOM 0 HH2 TRP A 236 7.938 6.732 -1.459 1.00 0.00 H new ATOM 266 N ASP A 237 14.233 5.583 -0.389 1.00 0.00 N ATOM 267 CA ASP A 237 14.911 6.808 0.028 1.00 0.00 C ATOM 268 C ASP A 237 13.976 7.598 0.943 1.00 0.00 C ATOM 269 O ASP A 237 13.293 8.527 0.507 1.00 0.00 O ATOM 270 CB ASP A 237 15.324 7.710 -1.145 1.00 0.00 C ATOM 271 CG ASP A 237 16.495 7.250 -2.005 1.00 0.00 C ATOM 272 OD1 ASP A 237 17.654 7.248 -1.524 1.00 0.00 O ATOM 273 OD2 ASP A 237 16.285 7.058 -3.223 1.00 0.00 O ATOM 0 H ASP A 237 13.365 5.763 -0.894 1.00 0.00 H new ATOM 0 HA ASP A 237 15.826 6.507 0.538 1.00 0.00 H new ATOM 0 HB2 ASP A 237 14.458 7.835 -1.795 1.00 0.00 H new ATOM 0 HB3 ASP A 237 15.567 8.694 -0.744 1.00 0.00 H new ATOM 278 N GLU A 238 13.942 7.262 2.234 1.00 0.00 N ATOM 279 CA GLU A 238 13.119 8.012 3.186 1.00 0.00 C ATOM 280 C GLU A 238 13.628 9.455 3.345 1.00 0.00 C ATOM 281 O GLU A 238 12.890 10.339 3.778 1.00 0.00 O ATOM 282 CB GLU A 238 13.072 7.279 4.536 1.00 0.00 C ATOM 283 CG GLU A 238 11.875 7.701 5.401 1.00 0.00 C ATOM 284 CD GLU A 238 12.186 7.718 6.893 1.00 0.00 C ATOM 285 OE1 GLU A 238 12.851 8.673 7.357 1.00 0.00 O ATOM 286 OE2 GLU A 238 11.712 6.794 7.593 1.00 0.00 O ATOM 0 H GLU A 238 14.466 6.487 2.641 1.00 0.00 H new ATOM 0 HA GLU A 238 12.103 8.072 2.795 1.00 0.00 H new ATOM 0 HB2 GLU A 238 13.026 6.204 4.359 1.00 0.00 H new ATOM 0 HB3 GLU A 238 13.995 7.473 5.082 1.00 0.00 H new ATOM 0 HG2 GLU A 238 11.546 8.694 5.094 1.00 0.00 H new ATOM 0 HG3 GLU A 238 11.045 7.019 5.218 1.00 0.00 H new ATOM 293 N GLU A 239 14.886 9.730 2.988 1.00 0.00 N ATOM 294 CA GLU A 239 15.465 11.061 3.068 1.00 0.00 C ATOM 295 C GLU A 239 15.073 11.923 1.857 1.00 0.00 C ATOM 296 O GLU A 239 15.289 13.136 1.874 1.00 0.00 O ATOM 297 CB GLU A 239 16.991 10.903 3.192 1.00 0.00 C ATOM 298 CG GLU A 239 17.602 11.510 4.463 1.00 0.00 C ATOM 299 CD GLU A 239 17.432 13.020 4.587 1.00 0.00 C ATOM 300 OE1 GLU A 239 16.315 13.468 4.945 1.00 0.00 O ATOM 301 OE2 GLU A 239 18.433 13.759 4.469 1.00 0.00 O ATOM 0 H GLU A 239 15.531 9.024 2.633 1.00 0.00 H new ATOM 0 HA GLU A 239 15.077 11.585 3.942 1.00 0.00 H new ATOM 0 HB2 GLU A 239 17.236 9.841 3.160 1.00 0.00 H new ATOM 0 HB3 GLU A 239 17.461 11.365 2.324 1.00 0.00 H new ATOM 0 HG2 GLU A 239 17.149 11.033 5.332 1.00 0.00 H new ATOM 0 HG3 GLU A 239 18.666 11.274 4.488 1.00 0.00 H new ATOM 308 N MET A 240 14.471 11.329 0.821 1.00 0.00 N ATOM 309 CA MET A 240 14.072 11.994 -0.411 1.00 0.00 C ATOM 310 C MET A 240 12.562 12.045 -0.482 1.00 0.00 C ATOM 311 O MET A 240 11.993 13.120 -0.675 1.00 0.00 O ATOM 312 CB MET A 240 14.570 11.229 -1.638 1.00 0.00 C ATOM 313 CG MET A 240 16.043 11.497 -1.965 1.00 0.00 C ATOM 314 SD MET A 240 17.264 10.885 -0.766 1.00 0.00 S ATOM 315 CE MET A 240 18.040 12.447 -0.301 1.00 0.00 C ATOM 0 H MET A 240 14.243 10.335 0.824 1.00 0.00 H new ATOM 0 HA MET A 240 14.504 12.995 -0.408 1.00 0.00 H new ATOM 0 HB2 MET A 240 14.431 10.161 -1.472 1.00 0.00 H new ATOM 0 HB3 MET A 240 13.959 11.500 -2.499 1.00 0.00 H new ATOM 0 HG2 MET A 240 16.264 11.051 -2.935 1.00 0.00 H new ATOM 0 HG3 MET A 240 16.179 12.573 -2.071 1.00 0.00 H new ATOM 0 HE1 MET A 240 18.822 12.260 0.435 1.00 0.00 H new ATOM 0 HE2 MET A 240 18.477 12.913 -1.184 1.00 0.00 H new ATOM 0 HE3 MET A 240 17.290 13.113 0.127 1.00 0.00 H new ATOM 325 N ASP A 241 11.926 10.875 -0.396 1.00 0.00 N ATOM 326 CA ASP A 241 10.487 10.798 -0.366 1.00 0.00 C ATOM 327 C ASP A 241 10.044 11.089 1.066 1.00 0.00 C ATOM 328 O ASP A 241 9.745 12.238 1.387 1.00 0.00 O ATOM 329 CB ASP A 241 9.955 9.460 -0.873 1.00 0.00 C ATOM 330 CG ASP A 241 8.437 9.569 -0.931 1.00 0.00 C ATOM 331 OD1 ASP A 241 7.772 9.415 0.113 1.00 0.00 O ATOM 332 OD2 ASP A 241 7.930 9.954 -2.007 1.00 0.00 O ATOM 0 H ASP A 241 12.398 9.972 -0.346 1.00 0.00 H new ATOM 0 HA ASP A 241 10.067 11.536 -1.049 1.00 0.00 H new ATOM 0 HB2 ASP A 241 10.362 9.233 -1.858 1.00 0.00 H new ATOM 0 HB3 ASP A 241 10.257 8.650 -0.209 1.00 0.00 H new ATOM 337 N GLY A 242 10.112 10.107 1.969 1.00 0.00 N ATOM 338 CA GLY A 242 9.547 10.220 3.307 1.00 0.00 C ATOM 339 C GLY A 242 8.803 8.950 3.701 1.00 0.00 C ATOM 340 O GLY A 242 9.326 7.841 3.535 1.00 0.00 O ATOM 0 H GLY A 242 10.563 9.210 1.787 1.00 0.00 H new ATOM 0 HA2 GLY A 242 10.343 10.416 4.025 1.00 0.00 H new ATOM 0 HA3 GLY A 242 8.866 11.070 3.346 1.00 0.00 H new ATOM 344 N GLU A 243 7.616 9.122 4.287 1.00 0.00 N ATOM 345 CA GLU A 243 6.728 8.061 4.724 1.00 0.00 C ATOM 346 C GLU A 243 6.270 7.238 3.518 1.00 0.00 C ATOM 347 O GLU A 243 5.469 7.687 2.697 1.00 0.00 O ATOM 348 CB GLU A 243 5.528 8.655 5.485 1.00 0.00 C ATOM 349 CG GLU A 243 5.556 8.293 6.974 1.00 0.00 C ATOM 350 CD GLU A 243 4.353 8.867 7.727 1.00 0.00 C ATOM 351 OE1 GLU A 243 3.198 8.703 7.271 1.00 0.00 O ATOM 352 OE2 GLU A 243 4.540 9.489 8.797 1.00 0.00 O ATOM 0 H GLU A 243 7.237 10.050 4.475 1.00 0.00 H new ATOM 0 HA GLU A 243 7.262 7.398 5.405 1.00 0.00 H new ATOM 0 HB2 GLU A 243 5.530 9.739 5.376 1.00 0.00 H new ATOM 0 HB3 GLU A 243 4.601 8.292 5.041 1.00 0.00 H new ATOM 0 HG2 GLU A 243 5.568 7.209 7.083 1.00 0.00 H new ATOM 0 HG3 GLU A 243 6.476 8.669 7.421 1.00 0.00 H new ATOM 359 N TRP A 244 6.783 6.016 3.418 1.00 0.00 N ATOM 360 CA TRP A 244 6.287 5.053 2.456 1.00 0.00 C ATOM 361 C TRP A 244 4.865 4.640 2.847 1.00 0.00 C ATOM 362 O TRP A 244 4.520 4.629 4.036 1.00 0.00 O ATOM 363 CB TRP A 244 7.224 3.847 2.428 1.00 0.00 C ATOM 364 CG TRP A 244 6.839 2.808 1.430 1.00 0.00 C ATOM 365 CD1 TRP A 244 6.909 2.933 0.086 1.00 0.00 C ATOM 366 CD2 TRP A 244 6.287 1.487 1.684 1.00 0.00 C ATOM 367 NE1 TRP A 244 6.448 1.774 -0.505 1.00 0.00 N ATOM 368 CE2 TRP A 244 6.056 0.846 0.436 1.00 0.00 C ATOM 369 CE3 TRP A 244 6.015 0.752 2.854 1.00 0.00 C ATOM 370 CZ2 TRP A 244 5.579 -0.469 0.357 1.00 0.00 C ATOM 371 CZ3 TRP A 244 5.605 -0.589 2.792 1.00 0.00 C ATOM 372 CH2 TRP A 244 5.347 -1.181 1.543 1.00 0.00 C ATOM 0 H TRP A 244 7.548 5.673 3.999 1.00 0.00 H new ATOM 0 HA TRP A 244 6.257 5.490 1.458 1.00 0.00 H new ATOM 0 HB2 TRP A 244 8.235 4.190 2.210 1.00 0.00 H new ATOM 0 HB3 TRP A 244 7.248 3.394 3.419 1.00 0.00 H new ATOM 0 HD1 TRP A 244 7.269 3.803 -0.443 1.00 0.00 H new ATOM 0 HE1 TRP A 244 6.403 1.623 -1.513 1.00 0.00 H new ATOM 0 HE3 TRP A 244 6.124 1.229 3.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 244 5.393 -0.928 -0.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 244 5.488 -1.163 3.699 1.00 0.00 H new ATOM 0 HH2 TRP A 244 4.968 -2.191 1.497 1.00 0.00 H new ATOM 383 N GLU A 245 4.066 4.230 1.863 1.00 0.00 N ATOM 384 CA GLU A 245 2.753 3.647 2.087 1.00 0.00 C ATOM 385 C GLU A 245 2.590 2.409 1.202 1.00 0.00 C ATOM 386 O GLU A 245 2.783 2.516 -0.017 1.00 0.00 O ATOM 387 CB GLU A 245 1.623 4.626 1.784 1.00 0.00 C ATOM 388 CG GLU A 245 1.617 5.868 2.672 1.00 0.00 C ATOM 389 CD GLU A 245 0.375 6.718 2.407 1.00 0.00 C ATOM 390 OE1 GLU A 245 -0.035 6.885 1.234 1.00 0.00 O ATOM 391 OE2 GLU A 245 -0.229 7.213 3.386 1.00 0.00 O ATOM 0 H GLU A 245 4.320 4.296 0.877 1.00 0.00 H new ATOM 0 HA GLU A 245 2.690 3.382 3.142 1.00 0.00 H new ATOM 0 HB2 GLU A 245 1.697 4.938 0.742 1.00 0.00 H new ATOM 0 HB3 GLU A 245 0.670 4.109 1.895 1.00 0.00 H new ATOM 0 HG2 GLU A 245 1.643 5.571 3.720 1.00 0.00 H new ATOM 0 HG3 GLU A 245 2.514 6.458 2.485 1.00 0.00 H new ATOM 398 N PRO A 246 2.240 1.247 1.777 1.00 0.00 N ATOM 399 CA PRO A 246 2.055 0.018 1.025 1.00 0.00 C ATOM 400 C PRO A 246 0.911 0.086 -0.005 1.00 0.00 C ATOM 401 O PRO A 246 0.048 0.979 0.041 1.00 0.00 O ATOM 402 CB PRO A 246 1.845 -1.100 2.058 1.00 0.00 C ATOM 403 CG PRO A 246 1.690 -0.418 3.415 1.00 0.00 C ATOM 404 CD PRO A 246 2.115 1.030 3.208 1.00 0.00 C ATOM 0 HA PRO A 246 2.937 -0.173 0.413 1.00 0.00 H new ATOM 0 HB2 PRO A 246 0.960 -1.689 1.817 1.00 0.00 H new ATOM 0 HB3 PRO A 246 2.692 -1.786 2.064 1.00 0.00 H new ATOM 0 HG2 PRO A 246 0.659 -0.476 3.765 1.00 0.00 H new ATOM 0 HG3 PRO A 246 2.311 -0.903 4.169 1.00 0.00 H new ATOM 0 HD2 PRO A 246 1.379 1.711 3.636 1.00 0.00 H new ATOM 0 HD3 PRO A 246 3.062 1.227 3.710 1.00 0.00 H new ATOM 412 N PRO A 247 0.881 -0.878 -0.945 1.00 0.00 N ATOM 413 CA PRO A 247 -0.221 -1.061 -1.865 1.00 0.00 C ATOM 414 C PRO A 247 -1.465 -1.592 -1.159 1.00 0.00 C ATOM 415 O PRO A 247 -1.508 -1.757 0.061 1.00 0.00 O ATOM 416 CB PRO A 247 0.257 -2.045 -2.930 1.00 0.00 C ATOM 417 CG PRO A 247 1.358 -2.844 -2.240 1.00 0.00 C ATOM 418 CD PRO A 247 1.880 -1.914 -1.146 1.00 0.00 C ATOM 0 HA PRO A 247 -0.507 -0.106 -2.307 1.00 0.00 H new ATOM 0 HB2 PRO A 247 -0.553 -2.692 -3.265 1.00 0.00 H new ATOM 0 HB3 PRO A 247 0.635 -1.525 -3.810 1.00 0.00 H new ATOM 0 HG2 PRO A 247 0.971 -3.772 -1.820 1.00 0.00 H new ATOM 0 HG3 PRO A 247 2.148 -3.116 -2.940 1.00 0.00 H new ATOM 0 HD2 PRO A 247 2.052 -2.466 -0.222 1.00 0.00 H new ATOM 0 HD3 PRO A 247 2.834 -1.476 -1.438 1.00 0.00 H new ATOM 426 N VAL A 248 -2.488 -1.870 -1.952 1.00 0.00 N ATOM 427 CA VAL A 248 -3.742 -2.431 -1.545 1.00 0.00 C ATOM 428 C VAL A 248 -4.030 -3.678 -2.372 1.00 0.00 C ATOM 429 O VAL A 248 -3.241 -4.065 -3.240 1.00 0.00 O ATOM 430 CB VAL A 248 -4.817 -1.353 -1.705 1.00 0.00 C ATOM 431 CG1 VAL A 248 -4.653 -0.293 -0.617 1.00 0.00 C ATOM 432 CG2 VAL A 248 -4.853 -0.662 -3.078 1.00 0.00 C ATOM 0 H VAL A 248 -2.450 -1.695 -2.956 1.00 0.00 H new ATOM 0 HA VAL A 248 -3.724 -2.742 -0.500 1.00 0.00 H new ATOM 0 HB VAL A 248 -5.765 -1.883 -1.613 1.00 0.00 H new ATOM 0 HG11 VAL A 248 -5.421 0.472 -0.736 1.00 0.00 H new ATOM 0 HG12 VAL A 248 -4.753 -0.759 0.363 1.00 0.00 H new ATOM 0 HG13 VAL A 248 -3.668 0.166 -0.701 1.00 0.00 H new ATOM 0 HG21 VAL A 248 -5.648 0.084 -3.089 1.00 0.00 H new ATOM 0 HG22 VAL A 248 -3.896 -0.175 -3.266 1.00 0.00 H new ATOM 0 HG23 VAL A 248 -5.041 -1.404 -3.854 1.00 0.00 H new ATOM 442 N ILE A 249 -5.163 -4.309 -2.092 1.00 0.00 N ATOM 443 CA ILE A 249 -5.726 -5.446 -2.777 1.00 0.00 C ATOM 444 C ILE A 249 -7.224 -5.150 -2.940 1.00 0.00 C ATOM 445 O ILE A 249 -7.832 -4.467 -2.101 1.00 0.00 O ATOM 446 CB ILE A 249 -5.403 -6.767 -2.015 1.00 0.00 C ATOM 447 CG1 ILE A 249 -6.318 -7.086 -0.810 1.00 0.00 C ATOM 448 CG2 ILE A 249 -3.943 -6.778 -1.507 1.00 0.00 C ATOM 449 CD1 ILE A 249 -6.424 -8.591 -0.531 1.00 0.00 C ATOM 0 H ILE A 249 -5.753 -4.008 -1.316 1.00 0.00 H new ATOM 0 HA ILE A 249 -5.291 -5.600 -3.764 1.00 0.00 H new ATOM 0 HB ILE A 249 -5.580 -7.537 -2.766 1.00 0.00 H new ATOM 0 HG12 ILE A 249 -5.933 -6.582 0.077 1.00 0.00 H new ATOM 0 HG13 ILE A 249 -7.314 -6.684 -0.998 1.00 0.00 H new ATOM 0 HG21 ILE A 249 -3.748 -7.712 -0.980 1.00 0.00 H new ATOM 0 HG22 ILE A 249 -3.262 -6.691 -2.354 1.00 0.00 H new ATOM 0 HG23 ILE A 249 -3.787 -5.939 -0.829 1.00 0.00 H new ATOM 0 HD11 ILE A 249 -7.078 -8.757 0.325 1.00 0.00 H new ATOM 0 HD12 ILE A 249 -6.835 -9.095 -1.406 1.00 0.00 H new ATOM 0 HD13 ILE A 249 -5.434 -8.991 -0.314 1.00 0.00 H new ATOM 461 N GLN A 250 -7.831 -5.698 -3.989 1.00 0.00 N ATOM 462 CA GLN A 250 -9.271 -5.880 -4.078 1.00 0.00 C ATOM 463 C GLN A 250 -9.693 -6.711 -2.864 1.00 0.00 C ATOM 464 O GLN A 250 -9.080 -7.733 -2.551 1.00 0.00 O ATOM 465 CB GLN A 250 -9.646 -6.580 -5.400 1.00 0.00 C ATOM 466 CG GLN A 250 -9.359 -5.737 -6.659 1.00 0.00 C ATOM 467 CD GLN A 250 -10.392 -4.652 -6.990 1.00 0.00 C ATOM 468 OE1 GLN A 250 -11.297 -4.286 -6.100 1.00 0.00 O flip ATOM 469 NE2 GLN A 250 -10.357 -4.077 -8.076 1.00 0.00 N flip ATOM 0 H GLN A 250 -7.327 -6.032 -4.811 1.00 0.00 H new ATOM 0 HA GLN A 250 -9.789 -4.921 -4.075 1.00 0.00 H new ATOM 0 HB2 GLN A 250 -9.097 -7.519 -5.471 1.00 0.00 H new ATOM 0 HB3 GLN A 250 -10.706 -6.832 -5.378 1.00 0.00 H new ATOM 0 HG2 GLN A 250 -8.386 -5.260 -6.539 1.00 0.00 H new ATOM 0 HG3 GLN A 250 -9.281 -6.410 -7.513 1.00 0.00 H new ATOM 0 HE21 GLN A 250 -9.664 -4.348 -8.774 1.00 0.00 H new ATOM 0 HE22 GLN A 250 -11.021 -3.329 -8.279 1.00 0.00 H new ATOM 478 N ASN A 251 -10.708 -6.248 -2.146 1.00 0.00 N ATOM 479 CA ASN A 251 -11.235 -6.883 -0.955 1.00 0.00 C ATOM 480 C ASN A 251 -12.017 -8.146 -1.344 1.00 0.00 C ATOM 481 O ASN A 251 -13.066 -8.028 -1.980 1.00 0.00 O ATOM 482 CB ASN A 251 -12.155 -5.901 -0.227 1.00 0.00 C ATOM 483 CG ASN A 251 -12.747 -6.474 1.057 1.00 0.00 C ATOM 484 OD1 ASN A 251 -12.654 -7.656 1.371 1.00 0.00 O ATOM 485 ND2 ASN A 251 -13.380 -5.654 1.864 1.00 0.00 N ATOM 0 H ASN A 251 -11.201 -5.389 -2.389 1.00 0.00 H new ATOM 0 HA ASN A 251 -10.414 -7.166 -0.296 1.00 0.00 H new ATOM 0 HB2 ASN A 251 -11.595 -4.996 0.010 1.00 0.00 H new ATOM 0 HB3 ASN A 251 -12.965 -5.609 -0.895 1.00 0.00 H new ATOM 0 HD21 ASN A 251 -13.783 -6.004 2.733 1.00 0.00 H new ATOM 0 HD22 ASN A 251 -13.469 -4.667 1.622 1.00 0.00 H new ATOM 492 N PRO A 252 -11.593 -9.346 -0.915 1.00 0.00 N ATOM 493 CA PRO A 252 -12.250 -10.603 -1.253 1.00 0.00 C ATOM 494 C PRO A 252 -13.633 -10.783 -0.604 1.00 0.00 C ATOM 495 O PRO A 252 -14.311 -11.775 -0.891 1.00 0.00 O ATOM 496 CB PRO A 252 -11.257 -11.678 -0.804 1.00 0.00 C ATOM 497 CG PRO A 252 -10.544 -11.039 0.382 1.00 0.00 C ATOM 498 CD PRO A 252 -10.444 -9.585 -0.059 1.00 0.00 C ATOM 0 HA PRO A 252 -12.475 -10.651 -2.318 1.00 0.00 H new ATOM 0 HB2 PRO A 252 -11.766 -12.598 -0.517 1.00 0.00 H new ATOM 0 HB3 PRO A 252 -10.558 -11.935 -1.600 1.00 0.00 H new ATOM 0 HG2 PRO A 252 -11.111 -11.147 1.306 1.00 0.00 H new ATOM 0 HG3 PRO A 252 -9.563 -11.482 0.556 1.00 0.00 H new ATOM 0 HD2 PRO A 252 -10.452 -8.915 0.801 1.00 0.00 H new ATOM 0 HD3 PRO A 252 -9.513 -9.403 -0.596 1.00 0.00 H new ATOM 506 N GLU A 253 -14.065 -9.876 0.276 1.00 0.00 N ATOM 507 CA GLU A 253 -15.361 -9.913 0.946 1.00 0.00 C ATOM 508 C GLU A 253 -16.303 -8.823 0.398 1.00 0.00 C ATOM 509 O GLU A 253 -17.524 -8.964 0.498 1.00 0.00 O ATOM 510 CB GLU A 253 -15.146 -9.806 2.473 1.00 0.00 C ATOM 511 CG GLU A 253 -16.183 -10.633 3.250 1.00 0.00 C ATOM 512 CD GLU A 253 -16.022 -10.480 4.766 1.00 0.00 C ATOM 513 OE1 GLU A 253 -15.207 -11.181 5.404 1.00 0.00 O ATOM 514 OE2 GLU A 253 -16.748 -9.649 5.359 1.00 0.00 O ATOM 0 H GLU A 253 -13.501 -9.071 0.548 1.00 0.00 H new ATOM 0 HA GLU A 253 -15.854 -10.863 0.741 1.00 0.00 H new ATOM 0 HB2 GLU A 253 -14.143 -10.150 2.725 1.00 0.00 H new ATOM 0 HB3 GLU A 253 -15.211 -8.761 2.778 1.00 0.00 H new ATOM 0 HG2 GLU A 253 -17.186 -10.322 2.959 1.00 0.00 H new ATOM 0 HG3 GLU A 253 -16.084 -11.684 2.979 1.00 0.00 H new