USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 232 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 207 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 211 ASN : amide:sc= -0.191 K(o=-0.19,f=-5.8!) USER MOD Single : A 216 THR OG1 : rot 65:sc= 0.097 USER MOD Single : A 218 MET CE :methyl 159:sc= -0.0614 (180deg=-0.643) USER MOD Single : A 219 THR OG1 : rot 69:sc= 1.13 USER MOD Single : A 228 SER OG : rot 69:sc= 0.279 USER MOD Single : A 231 SER OG : rot 70:sc= 0.569 USER MOD Single : A 233 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 206 -3.632 5.941 22.577 1.00 0.00 N ATOM 2 CA GLY A 206 -3.737 4.470 22.757 1.00 0.00 C ATOM 3 C GLY A 206 -2.411 3.840 22.486 1.00 0.00 C ATOM 4 O GLY A 206 -1.460 4.524 22.113 1.00 0.00 O ATOM 0 HA2 GLY A 206 -4.061 4.239 23.772 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -4.490 4.063 22.082 1.00 0.00 H new ATOM 10 N GLN A 207 -2.323 2.508 22.669 1.00 0.00 N ATOM 11 CA GLN A 207 -1.082 1.816 22.432 1.00 0.00 C ATOM 12 C GLN A 207 -1.383 0.690 21.491 1.00 0.00 C ATOM 13 O GLN A 207 -2.281 -0.114 21.735 1.00 0.00 O ATOM 14 CB GLN A 207 -0.469 1.226 23.718 1.00 0.00 C ATOM 15 CG GLN A 207 0.885 0.543 23.476 1.00 0.00 C ATOM 16 CD GLN A 207 1.432 0.064 24.815 1.00 0.00 C ATOM 17 OE1 GLN A 207 0.850 0.315 25.866 1.00 0.00 O ATOM 18 NE2 GLN A 207 2.584 -0.648 24.782 1.00 0.00 N ATOM 0 H GLN A 207 -3.094 1.915 22.976 1.00 0.00 H new ATOM 0 HA GLN A 207 -0.360 2.526 22.030 1.00 0.00 H new ATOM 0 HB2 GLN A 207 -0.343 2.022 24.452 1.00 0.00 H new ATOM 0 HB3 GLN A 207 -1.163 0.503 24.147 1.00 0.00 H new ATOM 0 HG2 GLN A 207 0.768 -0.298 22.792 1.00 0.00 H new ATOM 0 HG3 GLN A 207 1.582 1.239 23.009 1.00 0.00 H new ATOM 0 HE21 GLN A 207 3.041 -0.838 23.890 1.00 0.00 H new ATOM 0 HE22 GLN A 207 2.995 -0.994 25.649 1.00 0.00 H new ATOM 27 N GLU A 208 -0.629 0.618 20.375 1.00 0.00 N ATOM 28 CA GLU A 208 -0.842 -0.431 19.412 1.00 0.00 C ATOM 29 C GLU A 208 0.511 -0.901 18.975 1.00 0.00 C ATOM 30 O GLU A 208 1.466 -0.128 18.940 1.00 0.00 O ATOM 31 CB GLU A 208 -1.618 0.032 18.161 1.00 0.00 C ATOM 32 CG GLU A 208 -3.065 0.442 18.482 1.00 0.00 C ATOM 33 CD GLU A 208 -3.746 0.918 17.204 1.00 0.00 C ATOM 34 OE1 GLU A 208 -3.047 1.035 16.162 1.00 0.00 O ATOM 35 OE2 GLU A 208 -4.977 1.175 17.255 1.00 0.00 O ATOM 0 H GLU A 208 0.117 1.273 20.139 1.00 0.00 H new ATOM 0 HA GLU A 208 -1.440 -1.210 19.885 1.00 0.00 H new ATOM 0 HB2 GLU A 208 -1.098 0.875 17.706 1.00 0.00 H new ATOM 0 HB3 GLU A 208 -1.627 -0.772 17.425 1.00 0.00 H new ATOM 0 HG2 GLU A 208 -3.609 -0.402 18.906 1.00 0.00 H new ATOM 0 HG3 GLU A 208 -3.074 1.235 19.230 1.00 0.00 H new ATOM 42 N ARG A 209 0.617 -2.202 18.631 1.00 0.00 N ATOM 43 CA ARG A 209 1.875 -2.745 18.191 1.00 0.00 C ATOM 44 C ARG A 209 1.635 -3.336 16.835 1.00 0.00 C ATOM 45 O ARG A 209 0.747 -4.170 16.659 1.00 0.00 O ATOM 46 CB ARG A 209 2.413 -3.853 19.119 1.00 0.00 C ATOM 47 CG ARG A 209 3.767 -4.409 18.661 1.00 0.00 C ATOM 48 CD ARG A 209 4.370 -5.392 19.669 1.00 0.00 C ATOM 49 NE ARG A 209 4.753 -4.638 20.899 1.00 0.00 N ATOM 50 CZ ARG A 209 5.263 -5.298 21.982 1.00 0.00 C ATOM 51 NH1 ARG A 209 5.428 -6.652 21.943 1.00 0.00 N ATOM 52 NH2 ARG A 209 5.608 -4.600 23.101 1.00 0.00 N ATOM 0 H ARG A 209 -0.153 -2.870 18.656 1.00 0.00 H new ATOM 0 HA ARG A 209 2.618 -1.948 18.188 1.00 0.00 H new ATOM 0 HB2 ARG A 209 2.511 -3.457 20.130 1.00 0.00 H new ATOM 0 HB3 ARG A 209 1.688 -4.666 19.164 1.00 0.00 H new ATOM 0 HG2 ARG A 209 3.644 -4.909 17.700 1.00 0.00 H new ATOM 0 HG3 ARG A 209 4.461 -3.583 18.504 1.00 0.00 H new ATOM 0 HD2 ARG A 209 3.650 -6.173 19.913 1.00 0.00 H new ATOM 0 HD3 ARG A 209 5.242 -5.885 19.241 1.00 0.00 H new ATOM 0 HE ARG A 209 4.634 -3.626 20.932 1.00 0.00 H new ATOM 0 HH11 ARG A 209 5.171 -7.173 21.105 1.00 0.00 H new ATOM 0 HH12 ARG A 209 5.809 -7.143 22.752 1.00 0.00 H new ATOM 0 HH21 ARG A 209 5.485 -3.588 23.129 1.00 0.00 H new ATOM 0 HH22 ARG A 209 5.989 -5.090 23.911 1.00 0.00 H new ATOM 66 N PHE A 210 2.432 -2.908 15.836 1.00 0.00 N ATOM 67 CA PHE A 210 2.264 -3.422 14.505 1.00 0.00 C ATOM 68 C PHE A 210 3.513 -3.080 13.749 1.00 0.00 C ATOM 69 O PHE A 210 4.296 -2.233 14.176 1.00 0.00 O ATOM 70 CB PHE A 210 1.051 -2.815 13.765 1.00 0.00 C ATOM 71 CG PHE A 210 0.583 -3.633 12.603 1.00 0.00 C ATOM 72 CD1 PHE A 210 -0.129 -4.796 12.810 1.00 0.00 C ATOM 73 CD2 PHE A 210 0.857 -3.239 11.311 1.00 0.00 C ATOM 74 CE1 PHE A 210 -0.558 -5.550 11.744 1.00 0.00 C ATOM 75 CE2 PHE A 210 0.427 -3.994 10.246 1.00 0.00 C ATOM 76 CZ PHE A 210 -0.280 -5.148 10.462 1.00 0.00 C ATOM 0 H PHE A 210 3.178 -2.221 15.943 1.00 0.00 H new ATOM 0 HA PHE A 210 2.083 -4.495 14.567 1.00 0.00 H new ATOM 0 HB2 PHE A 210 0.228 -2.698 14.470 1.00 0.00 H new ATOM 0 HB3 PHE A 210 1.314 -1.817 13.413 1.00 0.00 H new ATOM 0 HD1 PHE A 210 -0.351 -5.117 13.817 1.00 0.00 H new ATOM 0 HD2 PHE A 210 1.414 -2.331 11.134 1.00 0.00 H new ATOM 0 HE1 PHE A 210 -1.114 -6.460 11.916 1.00 0.00 H new ATOM 0 HE2 PHE A 210 0.647 -3.677 9.237 1.00 0.00 H new ATOM 0 HZ PHE A 210 -0.618 -5.740 9.624 1.00 0.00 H new ATOM 86 N ASN A 211 3.725 -3.747 12.595 1.00 0.00 N ATOM 87 CA ASN A 211 4.901 -3.489 11.805 1.00 0.00 C ATOM 88 C ASN A 211 4.591 -2.308 10.921 1.00 0.00 C ATOM 89 O ASN A 211 3.806 -2.403 9.978 1.00 0.00 O ATOM 90 CB ASN A 211 5.299 -4.689 10.919 1.00 0.00 C ATOM 91 CG ASN A 211 6.625 -4.472 10.200 1.00 0.00 C ATOM 92 OD1 ASN A 211 7.207 -3.394 10.254 1.00 0.00 O ATOM 93 ND2 ASN A 211 7.117 -5.525 9.504 1.00 0.00 N ATOM 0 H ASN A 211 3.096 -4.453 12.212 1.00 0.00 H new ATOM 0 HA ASN A 211 5.739 -3.299 12.476 1.00 0.00 H new ATOM 0 HB2 ASN A 211 5.367 -5.585 11.536 1.00 0.00 H new ATOM 0 HB3 ASN A 211 4.516 -4.868 10.183 1.00 0.00 H new ATOM 0 HD21 ASN A 211 8.000 -5.436 9.002 1.00 0.00 H new ATOM 0 HD22 ASN A 211 6.604 -6.406 9.482 1.00 0.00 H new ATOM 100 N ARG A 212 5.229 -1.158 11.225 1.00 0.00 N ATOM 101 CA ARG A 212 5.013 0.055 10.469 1.00 0.00 C ATOM 102 C ARG A 212 5.503 -0.135 9.056 1.00 0.00 C ATOM 103 O ARG A 212 4.892 0.361 8.111 1.00 0.00 O ATOM 104 CB ARG A 212 5.753 1.265 11.070 1.00 0.00 C ATOM 105 CG ARG A 212 5.159 1.705 12.410 1.00 0.00 C ATOM 106 CD ARG A 212 5.922 2.878 13.035 1.00 0.00 C ATOM 107 NE ARG A 212 5.275 3.220 14.336 1.00 0.00 N ATOM 108 CZ ARG A 212 5.774 4.228 15.112 1.00 0.00 C ATOM 109 NH1 ARG A 212 6.871 4.929 14.702 1.00 0.00 N ATOM 110 NH2 ARG A 212 5.175 4.531 16.299 1.00 0.00 N ATOM 0 H ARG A 212 5.894 -1.063 11.992 1.00 0.00 H new ATOM 0 HA ARG A 212 3.942 0.257 10.496 1.00 0.00 H new ATOM 0 HB2 ARG A 212 6.805 1.013 11.207 1.00 0.00 H new ATOM 0 HB3 ARG A 212 5.714 2.097 10.367 1.00 0.00 H new ATOM 0 HG2 ARG A 212 4.117 1.990 12.265 1.00 0.00 H new ATOM 0 HG3 ARG A 212 5.166 0.862 13.101 1.00 0.00 H new ATOM 0 HD2 ARG A 212 6.967 2.611 13.190 1.00 0.00 H new ATOM 0 HD3 ARG A 212 5.908 3.739 12.367 1.00 0.00 H new ATOM 0 HE ARG A 212 4.456 2.698 14.648 1.00 0.00 H new ATOM 0 HH11 ARG A 212 7.320 4.701 13.815 1.00 0.00 H new ATOM 0 HH12 ARG A 212 7.242 5.681 15.283 1.00 0.00 H new ATOM 0 HH21 ARG A 212 4.356 4.006 16.606 1.00 0.00 H new ATOM 0 HH22 ARG A 212 5.546 5.283 16.880 1.00 0.00 H new ATOM 124 N TRP A 213 6.625 -0.867 8.881 1.00 0.00 N ATOM 125 CA TRP A 213 7.182 -1.074 7.559 1.00 0.00 C ATOM 126 C TRP A 213 6.195 -1.838 6.719 1.00 0.00 C ATOM 127 O TRP A 213 6.076 -1.600 5.518 1.00 0.00 O ATOM 128 CB TRP A 213 8.504 -1.866 7.578 1.00 0.00 C ATOM 129 CG TRP A 213 9.649 -1.117 8.229 1.00 0.00 C ATOM 130 CD1 TRP A 213 9.719 0.206 8.569 1.00 0.00 C ATOM 131 CD2 TRP A 213 10.914 -1.694 8.621 1.00 0.00 C ATOM 132 NE1 TRP A 213 10.931 0.485 9.138 1.00 0.00 N ATOM 133 CE2 TRP A 213 11.675 -0.667 9.178 1.00 0.00 C ATOM 134 CE3 TRP A 213 11.421 -2.961 8.537 1.00 0.00 C ATOM 135 CZ2 TRP A 213 12.934 -0.890 9.651 1.00 0.00 C ATOM 136 CZ3 TRP A 213 12.695 -3.191 9.015 1.00 0.00 C ATOM 137 CH2 TRP A 213 13.443 -2.167 9.566 1.00 0.00 C ATOM 0 H TRP A 213 7.145 -1.312 9.637 1.00 0.00 H new ATOM 0 HA TRP A 213 7.387 -0.086 7.147 1.00 0.00 H new ATOM 0 HB2 TRP A 213 8.348 -2.806 8.108 1.00 0.00 H new ATOM 0 HB3 TRP A 213 8.781 -2.119 6.555 1.00 0.00 H new ATOM 0 HD1 TRP A 213 8.930 0.927 8.411 1.00 0.00 H new ATOM 0 HE1 TRP A 213 11.232 1.399 9.477 1.00 0.00 H new ATOM 0 HE3 TRP A 213 10.839 -3.762 8.107 1.00 0.00 H new ATOM 0 HZ2 TRP A 213 13.516 -0.088 10.080 1.00 0.00 H new ATOM 0 HZ3 TRP A 213 13.114 -4.185 8.958 1.00 0.00 H new ATOM 0 HH2 TRP A 213 14.438 -2.371 9.934 1.00 0.00 H new ATOM 148 N PHE A 214 5.467 -2.790 7.338 1.00 0.00 N ATOM 149 CA PHE A 214 4.498 -3.577 6.608 1.00 0.00 C ATOM 150 C PHE A 214 3.424 -2.657 6.089 1.00 0.00 C ATOM 151 O PHE A 214 2.972 -2.797 4.954 1.00 0.00 O ATOM 152 CB PHE A 214 3.825 -4.664 7.471 1.00 0.00 C ATOM 153 CG PHE A 214 2.907 -5.566 6.708 1.00 0.00 C ATOM 154 CD1 PHE A 214 3.408 -6.643 6.007 1.00 0.00 C ATOM 155 CD2 PHE A 214 1.548 -5.332 6.691 1.00 0.00 C ATOM 156 CE1 PHE A 214 2.565 -7.472 5.304 1.00 0.00 C ATOM 157 CE2 PHE A 214 0.706 -6.160 5.987 1.00 0.00 C ATOM 158 CZ PHE A 214 1.214 -7.230 5.294 1.00 0.00 C ATOM 0 H PHE A 214 5.542 -3.018 8.329 1.00 0.00 H new ATOM 0 HA PHE A 214 5.034 -4.080 5.803 1.00 0.00 H new ATOM 0 HB2 PHE A 214 4.599 -5.267 7.945 1.00 0.00 H new ATOM 0 HB3 PHE A 214 3.262 -4.182 8.270 1.00 0.00 H new ATOM 0 HD1 PHE A 214 4.470 -6.837 6.010 1.00 0.00 H new ATOM 0 HD2 PHE A 214 1.142 -4.492 7.235 1.00 0.00 H new ATOM 0 HE1 PHE A 214 2.966 -8.314 4.760 1.00 0.00 H new ATOM 0 HE2 PHE A 214 -0.357 -5.968 5.979 1.00 0.00 H new ATOM 0 HZ PHE A 214 0.552 -7.880 4.742 1.00 0.00 H new ATOM 168 N LEU A 215 2.995 -1.680 6.919 1.00 0.00 N ATOM 169 CA LEU A 215 1.951 -0.770 6.508 1.00 0.00 C ATOM 170 C LEU A 215 2.464 0.083 5.383 1.00 0.00 C ATOM 171 O LEU A 215 1.738 0.377 4.435 1.00 0.00 O ATOM 172 CB LEU A 215 1.487 0.170 7.639 1.00 0.00 C ATOM 173 CG LEU A 215 0.722 -0.568 8.749 1.00 0.00 C ATOM 174 CD1 LEU A 215 0.485 0.345 9.963 1.00 0.00 C ATOM 175 CD2 LEU A 215 -0.602 -1.151 8.226 1.00 0.00 C ATOM 0 H LEU A 215 3.360 -1.518 7.858 1.00 0.00 H new ATOM 0 HA LEU A 215 1.100 -1.381 6.208 1.00 0.00 H new ATOM 0 HB2 LEU A 215 2.355 0.668 8.071 1.00 0.00 H new ATOM 0 HB3 LEU A 215 0.849 0.948 7.220 1.00 0.00 H new ATOM 0 HG LEU A 215 1.343 -1.402 9.076 1.00 0.00 H new ATOM 0 HD11 LEU A 215 -0.058 -0.205 10.731 1.00 0.00 H new ATOM 0 HD12 LEU A 215 1.444 0.675 10.363 1.00 0.00 H new ATOM 0 HD13 LEU A 215 -0.099 1.213 9.657 1.00 0.00 H new ATOM 0 HD21 LEU A 215 -1.118 -1.666 9.036 1.00 0.00 H new ATOM 0 HD22 LEU A 215 -1.231 -0.344 7.850 1.00 0.00 H new ATOM 0 HD23 LEU A 215 -0.396 -1.856 7.421 1.00 0.00 H new ATOM 187 N THR A 216 3.741 0.517 5.472 1.00 0.00 N ATOM 188 CA THR A 216 4.313 1.352 4.440 1.00 0.00 C ATOM 189 C THR A 216 4.365 0.576 3.153 1.00 0.00 C ATOM 190 O THR A 216 3.984 1.085 2.101 1.00 0.00 O ATOM 191 CB THR A 216 5.714 1.811 4.758 1.00 0.00 C ATOM 192 OG1 THR A 216 5.715 2.572 5.956 1.00 0.00 O ATOM 193 CG2 THR A 216 6.242 2.671 3.596 1.00 0.00 C ATOM 0 H THR A 216 4.372 0.297 6.243 1.00 0.00 H new ATOM 0 HA THR A 216 3.678 2.235 4.363 1.00 0.00 H new ATOM 0 HB THR A 216 6.358 0.941 4.892 1.00 0.00 H new ATOM 0 HG1 THR A 216 5.455 1.999 6.708 1.00 0.00 H new ATOM 0 HG21 THR A 216 7.255 3.005 3.822 1.00 0.00 H new ATOM 0 HG22 THR A 216 6.250 2.080 2.680 1.00 0.00 H new ATOM 0 HG23 THR A 216 5.595 3.538 3.462 1.00 0.00 H new ATOM 201 N GLY A 217 4.839 -0.690 3.209 1.00 0.00 N ATOM 202 CA GLY A 217 4.940 -1.499 2.013 1.00 0.00 C ATOM 203 C GLY A 217 3.571 -1.724 1.439 1.00 0.00 C ATOM 204 O GLY A 217 3.382 -1.666 0.225 1.00 0.00 O ATOM 0 H GLY A 217 5.149 -1.151 4.064 1.00 0.00 H new ATOM 0 HA2 GLY A 217 5.576 -1.003 1.279 1.00 0.00 H new ATOM 0 HA3 GLY A 217 5.409 -2.455 2.247 1.00 0.00 H new ATOM 208 N MET A 218 2.575 -1.993 2.310 1.00 0.00 N ATOM 209 CA MET A 218 1.227 -2.231 1.850 1.00 0.00 C ATOM 210 C MET A 218 0.706 -0.980 1.192 1.00 0.00 C ATOM 211 O MET A 218 0.073 -1.038 0.141 1.00 0.00 O ATOM 212 CB MET A 218 0.267 -2.608 2.997 1.00 0.00 C ATOM 213 CG MET A 218 -1.155 -2.913 2.511 1.00 0.00 C ATOM 214 SD MET A 218 -2.257 -3.465 3.849 1.00 0.00 S ATOM 215 CE MET A 218 -2.381 -1.835 4.642 1.00 0.00 C ATOM 0 H MET A 218 2.696 -2.046 3.321 1.00 0.00 H new ATOM 0 HA MET A 218 1.266 -3.068 1.153 1.00 0.00 H new ATOM 0 HB2 MET A 218 0.660 -3.479 3.522 1.00 0.00 H new ATOM 0 HB3 MET A 218 0.232 -1.791 3.717 1.00 0.00 H new ATOM 0 HG2 MET A 218 -1.574 -2.020 2.047 1.00 0.00 H new ATOM 0 HG3 MET A 218 -1.113 -3.683 1.741 1.00 0.00 H new ATOM 0 HE1 MET A 218 -3.276 -1.800 5.263 1.00 0.00 H new ATOM 0 HE2 MET A 218 -1.502 -1.665 5.263 1.00 0.00 H new ATOM 0 HE3 MET A 218 -2.440 -1.061 3.876 1.00 0.00 H new ATOM 225 N THR A 219 0.967 0.189 1.813 1.00 0.00 N ATOM 226 CA THR A 219 0.495 1.446 1.273 1.00 0.00 C ATOM 227 C THR A 219 1.144 1.689 -0.062 1.00 0.00 C ATOM 228 O THR A 219 0.481 2.095 -1.014 1.00 0.00 O ATOM 229 CB THR A 219 0.810 2.622 2.161 1.00 0.00 C ATOM 230 OG1 THR A 219 0.196 2.448 3.432 1.00 0.00 O ATOM 231 CG2 THR A 219 0.285 3.911 1.503 1.00 0.00 C ATOM 0 H THR A 219 1.498 0.271 2.680 1.00 0.00 H new ATOM 0 HA THR A 219 -0.589 1.364 1.189 1.00 0.00 H new ATOM 0 HB THR A 219 1.889 2.694 2.296 1.00 0.00 H new ATOM 0 HG1 THR A 219 0.636 1.715 3.910 1.00 0.00 H new ATOM 0 HG21 THR A 219 0.511 4.764 2.143 1.00 0.00 H new ATOM 0 HG22 THR A 219 0.765 4.047 0.534 1.00 0.00 H new ATOM 0 HG23 THR A 219 -0.794 3.836 1.366 1.00 0.00 H new ATOM 239 N VAL A 220 2.470 1.441 -0.163 1.00 0.00 N ATOM 240 CA VAL A 220 3.177 1.671 -1.405 1.00 0.00 C ATOM 241 C VAL A 220 2.603 0.782 -2.477 1.00 0.00 C ATOM 242 O VAL A 220 2.334 1.230 -3.588 1.00 0.00 O ATOM 243 CB VAL A 220 4.657 1.387 -1.299 1.00 0.00 C ATOM 244 CG1 VAL A 220 5.282 1.437 -2.707 1.00 0.00 C ATOM 245 CG2 VAL A 220 5.283 2.423 -0.347 1.00 0.00 C ATOM 0 H VAL A 220 3.049 1.087 0.599 1.00 0.00 H new ATOM 0 HA VAL A 220 3.053 2.726 -1.649 1.00 0.00 H new ATOM 0 HB VAL A 220 4.844 0.393 -0.892 1.00 0.00 H new ATOM 0 HG11 VAL A 220 6.351 1.233 -2.638 1.00 0.00 H new ATOM 0 HG12 VAL A 220 4.809 0.687 -3.342 1.00 0.00 H new ATOM 0 HG13 VAL A 220 5.129 2.426 -3.138 1.00 0.00 H new ATOM 0 HG21 VAL A 220 6.353 2.235 -0.257 1.00 0.00 H new ATOM 0 HG22 VAL A 220 5.123 3.425 -0.744 1.00 0.00 H new ATOM 0 HG23 VAL A 220 4.817 2.343 0.635 1.00 0.00 H new ATOM 255 N ALA A 221 2.396 -0.512 -2.166 1.00 0.00 N ATOM 256 CA ALA A 221 1.858 -1.424 -3.149 1.00 0.00 C ATOM 257 C ALA A 221 0.465 -0.991 -3.529 1.00 0.00 C ATOM 258 O ALA A 221 0.085 -1.047 -4.699 1.00 0.00 O ATOM 259 CB ALA A 221 1.782 -2.874 -2.636 1.00 0.00 C ATOM 0 H ALA A 221 2.594 -0.927 -1.256 1.00 0.00 H new ATOM 0 HA ALA A 221 2.533 -1.398 -4.004 1.00 0.00 H new ATOM 0 HB1 ALA A 221 1.370 -3.515 -3.416 1.00 0.00 H new ATOM 0 HB2 ALA A 221 2.782 -3.220 -2.372 1.00 0.00 H new ATOM 0 HB3 ALA A 221 1.140 -2.915 -1.756 1.00 0.00 H new ATOM 265 N GLY A 222 -0.330 -0.544 -2.533 1.00 0.00 N ATOM 266 CA GLY A 222 -1.694 -0.140 -2.785 1.00 0.00 C ATOM 267 C GLY A 222 -1.746 1.039 -3.718 1.00 0.00 C ATOM 268 O GLY A 222 -2.569 1.066 -4.630 1.00 0.00 O ATOM 0 H GLY A 222 -0.036 -0.461 -1.560 1.00 0.00 H new ATOM 0 HA2 GLY A 222 -2.250 -0.973 -3.215 1.00 0.00 H new ATOM 0 HA3 GLY A 222 -2.181 0.115 -1.844 1.00 0.00 H new ATOM 272 N VAL A 223 -0.867 2.049 -3.528 1.00 0.00 N ATOM 273 CA VAL A 223 -0.921 3.211 -4.391 1.00 0.00 C ATOM 274 C VAL A 223 -0.368 2.862 -5.746 1.00 0.00 C ATOM 275 O VAL A 223 -0.797 3.424 -6.750 1.00 0.00 O ATOM 276 CB VAL A 223 -0.189 4.424 -3.860 1.00 0.00 C ATOM 277 CG1 VAL A 223 -0.889 4.876 -2.565 1.00 0.00 C ATOM 278 CG2 VAL A 223 1.293 4.086 -3.630 1.00 0.00 C ATOM 0 H VAL A 223 -0.144 2.070 -2.809 1.00 0.00 H new ATOM 0 HA VAL A 223 -1.974 3.487 -4.446 1.00 0.00 H new ATOM 0 HB VAL A 223 -0.218 5.243 -4.579 1.00 0.00 H new ATOM 0 HG11 VAL A 223 -0.379 5.751 -2.162 1.00 0.00 H new ATOM 0 HG12 VAL A 223 -1.927 5.129 -2.782 1.00 0.00 H new ATOM 0 HG13 VAL A 223 -0.857 4.069 -1.833 1.00 0.00 H new ATOM 0 HG21 VAL A 223 1.812 4.965 -3.248 1.00 0.00 H new ATOM 0 HG22 VAL A 223 1.373 3.274 -2.907 1.00 0.00 H new ATOM 0 HG23 VAL A 223 1.746 3.778 -4.572 1.00 0.00 H new ATOM 288 N VAL A 224 0.610 1.929 -5.818 1.00 0.00 N ATOM 289 CA VAL A 224 1.164 1.557 -7.102 1.00 0.00 C ATOM 290 C VAL A 224 0.078 0.908 -7.920 1.00 0.00 C ATOM 291 O VAL A 224 -0.116 1.241 -9.091 1.00 0.00 O ATOM 292 CB VAL A 224 2.321 0.591 -6.995 1.00 0.00 C ATOM 293 CG1 VAL A 224 2.681 0.082 -8.406 1.00 0.00 C ATOM 294 CG2 VAL A 224 3.502 1.320 -6.328 1.00 0.00 C ATOM 0 H VAL A 224 1.010 1.443 -5.016 1.00 0.00 H new ATOM 0 HA VAL A 224 1.542 2.467 -7.567 1.00 0.00 H new ATOM 0 HB VAL A 224 2.062 -0.274 -6.385 1.00 0.00 H new ATOM 0 HG11 VAL A 224 3.515 -0.616 -8.339 1.00 0.00 H new ATOM 0 HG12 VAL A 224 1.819 -0.423 -8.841 1.00 0.00 H new ATOM 0 HG13 VAL A 224 2.963 0.925 -9.036 1.00 0.00 H new ATOM 0 HG21 VAL A 224 4.348 0.638 -6.242 1.00 0.00 H new ATOM 0 HG22 VAL A 224 3.789 2.179 -6.934 1.00 0.00 H new ATOM 0 HG23 VAL A 224 3.206 1.659 -5.335 1.00 0.00 H new ATOM 304 N LEU A 225 -0.663 -0.046 -7.311 1.00 0.00 N ATOM 305 CA LEU A 225 -1.726 -0.723 -8.017 1.00 0.00 C ATOM 306 C LEU A 225 -2.806 0.266 -8.365 1.00 0.00 C ATOM 307 O LEU A 225 -3.380 0.206 -9.449 1.00 0.00 O ATOM 308 CB LEU A 225 -2.368 -1.856 -7.193 1.00 0.00 C ATOM 309 CG LEU A 225 -1.429 -3.058 -6.999 1.00 0.00 C ATOM 310 CD1 LEU A 225 -2.007 -4.058 -5.983 1.00 0.00 C ATOM 311 CD2 LEU A 225 -1.113 -3.747 -8.337 1.00 0.00 C ATOM 0 H LEU A 225 -0.532 -0.347 -6.345 1.00 0.00 H new ATOM 0 HA LEU A 225 -1.278 -1.162 -8.908 1.00 0.00 H new ATOM 0 HB2 LEU A 225 -2.661 -1.468 -6.217 1.00 0.00 H new ATOM 0 HB3 LEU A 225 -3.279 -2.189 -7.690 1.00 0.00 H new ATOM 0 HG LEU A 225 -0.491 -2.678 -6.595 1.00 0.00 H new ATOM 0 HD11 LEU A 225 -1.321 -4.897 -5.867 1.00 0.00 H new ATOM 0 HD12 LEU A 225 -2.141 -3.563 -5.021 1.00 0.00 H new ATOM 0 HD13 LEU A 225 -2.970 -4.424 -6.340 1.00 0.00 H new ATOM 0 HD21 LEU A 225 -0.447 -4.592 -8.163 1.00 0.00 H new ATOM 0 HD22 LEU A 225 -2.038 -4.102 -8.791 1.00 0.00 H new ATOM 0 HD23 LEU A 225 -0.629 -3.036 -9.007 1.00 0.00 H new ATOM 323 N LEU A 226 -3.103 1.212 -7.447 1.00 0.00 N ATOM 324 CA LEU A 226 -4.144 2.184 -7.693 1.00 0.00 C ATOM 325 C LEU A 226 -3.740 3.054 -8.855 1.00 0.00 C ATOM 326 O LEU A 226 -4.551 3.355 -9.731 1.00 0.00 O ATOM 327 CB LEU A 226 -4.402 3.088 -6.470 1.00 0.00 C ATOM 328 CG LEU A 226 -5.521 4.119 -6.696 1.00 0.00 C ATOM 329 CD1 LEU A 226 -6.865 3.433 -6.998 1.00 0.00 C ATOM 330 CD2 LEU A 226 -5.641 5.076 -5.499 1.00 0.00 C ATOM 0 H LEU A 226 -2.633 1.308 -6.547 1.00 0.00 H new ATOM 0 HA LEU A 226 -5.061 1.636 -7.907 1.00 0.00 H new ATOM 0 HB2 LEU A 226 -4.661 2.464 -5.615 1.00 0.00 H new ATOM 0 HB3 LEU A 226 -3.481 3.613 -6.215 1.00 0.00 H new ATOM 0 HG LEU A 226 -5.252 4.711 -7.571 1.00 0.00 H new ATOM 0 HD11 LEU A 226 -7.633 4.190 -7.152 1.00 0.00 H new ATOM 0 HD12 LEU A 226 -6.769 2.825 -7.897 1.00 0.00 H new ATOM 0 HD13 LEU A 226 -7.146 2.797 -6.158 1.00 0.00 H new ATOM 0 HD21 LEU A 226 -6.440 5.794 -5.686 1.00 0.00 H new ATOM 0 HD22 LEU A 226 -5.869 4.506 -4.599 1.00 0.00 H new ATOM 0 HD23 LEU A 226 -4.699 5.608 -5.363 1.00 0.00 H new ATOM 342 N GLY A 227 -2.460 3.483 -8.881 1.00 0.00 N ATOM 343 CA GLY A 227 -1.976 4.327 -9.952 1.00 0.00 C ATOM 344 C GLY A 227 -2.075 3.582 -11.249 1.00 0.00 C ATOM 345 O GLY A 227 -2.413 4.159 -12.281 1.00 0.00 O ATOM 0 H GLY A 227 -1.763 3.252 -8.173 1.00 0.00 H new ATOM 0 HA2 GLY A 227 -2.561 5.245 -10.001 1.00 0.00 H new ATOM 0 HA3 GLY A 227 -0.942 4.618 -9.764 1.00 0.00 H new ATOM 349 N SER A 228 -1.761 2.268 -11.229 1.00 0.00 N ATOM 350 CA SER A 228 -1.820 1.474 -12.436 1.00 0.00 C ATOM 351 C SER A 228 -3.246 1.417 -12.918 1.00 0.00 C ATOM 352 O SER A 228 -3.507 1.519 -14.112 1.00 0.00 O ATOM 353 CB SER A 228 -1.335 0.026 -12.230 1.00 0.00 C ATOM 354 OG SER A 228 0.047 0.017 -11.896 1.00 0.00 O ATOM 0 H SER A 228 -1.470 1.758 -10.395 1.00 0.00 H new ATOM 0 HA SER A 228 -1.160 1.952 -13.160 1.00 0.00 H new ATOM 0 HB2 SER A 228 -1.912 -0.450 -11.437 1.00 0.00 H new ATOM 0 HB3 SER A 228 -1.502 -0.554 -13.138 1.00 0.00 H new ATOM 0 HG SER A 228 0.169 0.391 -10.999 1.00 0.00 H new ATOM 360 N LEU A 229 -4.207 1.242 -11.982 1.00 0.00 N ATOM 361 CA LEU A 229 -5.605 1.169 -12.359 1.00 0.00 C ATOM 362 C LEU A 229 -6.021 2.464 -13.009 1.00 0.00 C ATOM 363 O LEU A 229 -6.749 2.455 -14.002 1.00 0.00 O ATOM 364 CB LEU A 229 -6.545 0.915 -11.162 1.00 0.00 C ATOM 365 CG LEU A 229 -6.417 -0.508 -10.591 1.00 0.00 C ATOM 366 CD1 LEU A 229 -7.173 -0.644 -9.261 1.00 0.00 C ATOM 367 CD2 LEU A 229 -6.887 -1.564 -11.607 1.00 0.00 C ATOM 0 H LEU A 229 -4.028 1.152 -10.982 1.00 0.00 H new ATOM 0 HA LEU A 229 -5.695 0.326 -13.044 1.00 0.00 H new ATOM 0 HB2 LEU A 229 -6.327 1.637 -10.376 1.00 0.00 H new ATOM 0 HB3 LEU A 229 -7.576 1.085 -11.474 1.00 0.00 H new ATOM 0 HG LEU A 229 -5.360 -0.688 -10.393 1.00 0.00 H new ATOM 0 HD11 LEU A 229 -7.064 -1.660 -8.883 1.00 0.00 H new ATOM 0 HD12 LEU A 229 -6.763 0.059 -8.536 1.00 0.00 H new ATOM 0 HD13 LEU A 229 -8.229 -0.427 -9.419 1.00 0.00 H new ATOM 0 HD21 LEU A 229 -6.784 -2.558 -11.173 1.00 0.00 H new ATOM 0 HD22 LEU A 229 -7.932 -1.386 -11.860 1.00 0.00 H new ATOM 0 HD23 LEU A 229 -6.279 -1.497 -12.509 1.00 0.00 H new ATOM 379 N PHE A 230 -5.571 3.616 -12.467 1.00 0.00 N ATOM 380 CA PHE A 230 -5.938 4.888 -13.052 1.00 0.00 C ATOM 381 C PHE A 230 -5.269 5.028 -14.393 1.00 0.00 C ATOM 382 O PHE A 230 -5.851 5.572 -15.327 1.00 0.00 O ATOM 383 CB PHE A 230 -5.541 6.108 -12.195 1.00 0.00 C ATOM 384 CG PHE A 230 -6.511 6.417 -11.100 1.00 0.00 C ATOM 385 CD1 PHE A 230 -6.151 6.282 -9.777 1.00 0.00 C ATOM 386 CD2 PHE A 230 -7.785 6.851 -11.404 1.00 0.00 C ATOM 387 CE1 PHE A 230 -7.049 6.575 -8.777 1.00 0.00 C ATOM 388 CE2 PHE A 230 -8.682 7.143 -10.404 1.00 0.00 C ATOM 389 CZ PHE A 230 -8.313 7.005 -9.091 1.00 0.00 C ATOM 0 H PHE A 230 -4.969 3.675 -11.646 1.00 0.00 H new ATOM 0 HA PHE A 230 -7.025 4.882 -13.130 1.00 0.00 H new ATOM 0 HB2 PHE A 230 -4.559 5.929 -11.758 1.00 0.00 H new ATOM 0 HB3 PHE A 230 -5.448 6.980 -12.842 1.00 0.00 H new ATOM 0 HD1 PHE A 230 -5.157 5.944 -9.523 1.00 0.00 H new ATOM 0 HD2 PHE A 230 -8.080 6.962 -12.437 1.00 0.00 H new ATOM 0 HE1 PHE A 230 -6.758 6.466 -7.743 1.00 0.00 H new ATOM 0 HE2 PHE A 230 -9.677 7.481 -10.653 1.00 0.00 H new ATOM 0 HZ PHE A 230 -9.017 7.235 -8.305 1.00 0.00 H new ATOM 399 N SER A 231 -4.011 4.548 -14.510 1.00 0.00 N ATOM 400 CA SER A 231 -3.287 4.655 -15.759 1.00 0.00 C ATOM 401 C SER A 231 -3.995 3.852 -16.817 1.00 0.00 C ATOM 402 O SER A 231 -4.124 4.296 -17.956 1.00 0.00 O ATOM 403 CB SER A 231 -1.840 4.134 -15.667 1.00 0.00 C ATOM 404 OG SER A 231 -1.085 4.944 -14.775 1.00 0.00 O ATOM 0 H SER A 231 -3.497 4.092 -13.756 1.00 0.00 H new ATOM 0 HA SER A 231 -3.252 5.716 -16.005 1.00 0.00 H new ATOM 0 HB2 SER A 231 -1.839 3.100 -15.321 1.00 0.00 H new ATOM 0 HB3 SER A 231 -1.379 4.140 -16.655 1.00 0.00 H new ATOM 0 HG SER A 231 -1.394 4.795 -13.857 1.00 0.00 H new ATOM 410 N ARG A 232 -4.459 2.630 -16.463 1.00 0.00 N ATOM 411 CA ARG A 232 -5.153 1.798 -17.421 1.00 0.00 C ATOM 412 C ARG A 232 -6.457 2.458 -17.774 1.00 0.00 C ATOM 413 O ARG A 232 -6.878 2.438 -18.930 1.00 0.00 O ATOM 414 CB ARG A 232 -5.458 0.381 -16.893 1.00 0.00 C ATOM 415 CG ARG A 232 -4.196 -0.466 -16.702 1.00 0.00 C ATOM 416 CD ARG A 232 -3.517 -0.821 -18.028 1.00 0.00 C ATOM 417 NE ARG A 232 -2.376 -1.739 -17.743 1.00 0.00 N ATOM 418 CZ ARG A 232 -1.580 -2.187 -18.760 1.00 0.00 C ATOM 419 NH1 ARG A 232 -1.826 -1.797 -20.044 1.00 0.00 N ATOM 420 NH2 ARG A 232 -0.539 -3.026 -18.488 1.00 0.00 N ATOM 0 H ARG A 232 -4.358 2.222 -15.534 1.00 0.00 H new ATOM 0 HA ARG A 232 -4.497 1.691 -18.285 1.00 0.00 H new ATOM 0 HB2 ARG A 232 -5.985 0.458 -15.942 1.00 0.00 H new ATOM 0 HB3 ARG A 232 -6.128 -0.125 -17.589 1.00 0.00 H new ATOM 0 HG2 ARG A 232 -3.491 0.076 -16.071 1.00 0.00 H new ATOM 0 HG3 ARG A 232 -4.456 -1.384 -16.174 1.00 0.00 H new ATOM 0 HD2 ARG A 232 -4.228 -1.298 -18.702 1.00 0.00 H new ATOM 0 HD3 ARG A 232 -3.162 0.081 -18.526 1.00 0.00 H new ATOM 0 HE ARG A 232 -2.189 -2.034 -16.785 1.00 0.00 H new ATOM 0 HH11 ARG A 232 -2.605 -1.170 -20.246 1.00 0.00 H new ATOM 0 HH12 ARG A 232 -1.231 -2.132 -20.802 1.00 0.00 H new ATOM 0 HH21 ARG A 232 -0.356 -3.317 -17.528 1.00 0.00 H new ATOM 0 HH22 ARG A 232 0.057 -3.362 -19.245 1.00 0.00 H new ATOM 434 N LYS A 233 -7.136 3.044 -16.761 1.00 0.00 N ATOM 435 CA LYS A 233 -8.398 3.713 -16.995 1.00 0.00 C ATOM 436 C LYS A 233 -9.411 2.675 -17.516 1.00 0.00 C ATOM 437 O LYS A 233 -9.515 1.585 -16.888 1.00 0.00 O ATOM 438 CB LYS A 233 -8.293 4.876 -18.010 1.00 0.00 C ATOM 439 CG LYS A 233 -9.369 5.946 -17.797 1.00 0.00 C ATOM 440 CD LYS A 233 -9.116 7.204 -18.634 1.00 0.00 C ATOM 441 CE LYS A 233 -10.386 8.027 -18.854 1.00 0.00 C ATOM 442 NZ LYS A 233 -11.148 7.501 -20.008 1.00 0.00 N ATOM 443 OXT LYS A 233 -10.101 2.964 -18.532 1.00 0.00 O ATOM 0 H LYS A 233 -6.820 3.058 -15.791 1.00 0.00 H new ATOM 0 HA LYS A 233 -8.719 4.149 -16.049 1.00 0.00 H new ATOM 0 HB2 LYS A 233 -7.308 5.336 -17.929 1.00 0.00 H new ATOM 0 HB3 LYS A 233 -8.377 4.479 -19.022 1.00 0.00 H new ATOM 0 HG2 LYS A 233 -10.344 5.532 -18.053 1.00 0.00 H new ATOM 0 HG3 LYS A 233 -9.405 6.216 -16.742 1.00 0.00 H new ATOM 0 HD2 LYS A 233 -8.368 7.822 -18.138 1.00 0.00 H new ATOM 0 HD3 LYS A 233 -8.702 6.916 -19.600 1.00 0.00 H new ATOM 0 HE2 LYS A 233 -11.005 7.998 -17.958 1.00 0.00 H new ATOM 0 HE3 LYS A 233 -10.125 9.071 -19.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 233 -12.008 8.070 -20.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 233 -10.560 7.551 -20.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 233 -11.413 6.512 -19.827 1.00 0.00 H new TER 457 LYS A 233