USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 340 hydrogens (4 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 NoAdj-H: B 206 SEP H2 : B 206 SEP N : B 205 HIS C :(H bumps) USER MOD Set 1.1: B 205 HIS : +bothHN:sc= 0.138 K(o=1,f=-6!) USER MOD Set 1.2: B 209 SER OG : rot 165:sc= 0.857 USER MOD Set 2.1: A 182 THR OG1 : rot -93:sc= -1.83! USER MOD Set 2.2: B 203 TYR OH : rot 9:sc= 0.457 USER MOD Set 3.1: A 191 ASN : amide:sc= 0.315 K(o=1.1,f=-3.2!) USER MOD Set 3.2: A 198 THR OG1 : rot 127:sc= 0.805 USER MOD Single : A 179 MET CE :methyl -161:sc= -0.112 (180deg=-0.482) USER MOD Single : A 181 LYS NZ :NH3+ -177:sc= 0.124 (180deg=0.0967) USER MOD Single : A 183 SER OG : rot -37:sc= 0.0635 USER MOD Single : A 184 SER OG : rot -92:sc= 0.0464 USER MOD Single : A 186 GLN : amide:sc= 0.719 K(o=0.72,f=-0.87) USER MOD Single : A 188 TYR OH : rot 180:sc= 0 USER MOD Single : A 192 HIS : no HD1:sc= -0.618 K(o=-0.62,f=-7.4!) USER MOD Single : A 195 GLN : amide:sc= -0.0259 X(o=-0.026,f=-0.16) USER MOD Single : A 196 THR OG1 : rot 180:sc= -2.3! USER MOD Single : A 197 THR OG1 : rot -150:sc= -0.0636 USER MOD Single : A 200 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 204 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 201 SER OG : rot 32:sc= 0.18 USER MOD Single : B 202 THR OG1 : rot -149:sc= 1.26 USER MOD Single : B 208 THR OG1 : rot 180:sc= 0.0538 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 14.940 1.942 -3.474 1.00 15.00 N ATOM 2 CA ASP A 170 13.928 1.000 -2.946 1.00 15.00 C ATOM 3 C ASP A 170 13.773 1.136 -1.430 1.00 15.00 C ATOM 4 O ASP A 170 12.868 0.548 -0.842 1.00 15.00 O ATOM 5 CB ASP A 170 14.286 -0.444 -3.310 1.00 15.00 C ATOM 6 CG ASP A 170 15.515 -0.946 -2.588 1.00 15.00 C ATOM 7 OD1 ASP A 170 16.638 -0.569 -2.986 1.00 15.00 O1- ATOM 8 OD2 ASP A 170 15.366 -1.718 -1.622 1.00 15.00 O ATOM 0 HA ASP A 170 12.975 1.254 -3.409 1.00 15.00 H new ATOM 0 HB2 ASP A 170 13.442 -1.092 -3.074 1.00 15.00 H new ATOM 0 HB3 ASP A 170 14.450 -0.512 -4.385 1.00 15.00 H new ATOM 15 N VAL A 171 14.665 1.884 -0.786 1.00 15.00 N ATOM 16 CA VAL A 171 14.540 2.127 0.648 1.00 15.00 C ATOM 17 C VAL A 171 13.508 3.231 0.942 1.00 15.00 C ATOM 18 O VAL A 171 12.614 3.028 1.764 1.00 15.00 O ATOM 19 CB VAL A 171 15.901 2.477 1.293 1.00 15.00 C ATOM 20 CG1 VAL A 171 15.738 2.782 2.773 1.00 15.00 C ATOM 21 CG2 VAL A 171 16.886 1.336 1.097 1.00 15.00 C ATOM 0 H VAL A 171 15.471 2.327 -1.227 1.00 15.00 H new ATOM 0 HA VAL A 171 14.187 1.198 1.095 1.00 15.00 H new ATOM 0 HB VAL A 171 16.291 3.369 0.802 1.00 15.00 H new ATOM 0 HG11 VAL A 171 16.709 3.025 3.204 1.00 15.00 H new ATOM 0 HG12 VAL A 171 15.063 3.629 2.898 1.00 15.00 H new ATOM 0 HG13 VAL A 171 15.324 1.911 3.281 1.00 15.00 H new ATOM 0 HG21 VAL A 171 17.840 1.596 1.556 1.00 15.00 H new ATOM 0 HG22 VAL A 171 16.493 0.432 1.563 1.00 15.00 H new ATOM 0 HG23 VAL A 171 17.032 1.160 0.031 1.00 15.00 H new ATOM 31 N PRO A 172 13.592 4.411 0.279 1.00 15.00 N ATOM 32 CA PRO A 172 12.571 5.458 0.430 1.00 15.00 C ATOM 33 C PRO A 172 11.200 4.993 -0.063 1.00 15.00 C ATOM 34 O PRO A 172 10.161 5.401 0.462 1.00 15.00 O ATOM 35 CB PRO A 172 13.086 6.612 -0.438 1.00 15.00 C ATOM 36 CG PRO A 172 14.539 6.337 -0.629 1.00 15.00 C ATOM 37 CD PRO A 172 14.686 4.842 -0.610 1.00 15.00 C ATOM 0 HA PRO A 172 12.430 5.736 1.475 1.00 15.00 H new ATOM 0 HB2 PRO A 172 12.563 6.650 -1.394 1.00 15.00 H new ATOM 0 HB3 PRO A 172 12.928 7.574 0.050 1.00 15.00 H new ATOM 0 HG2 PRO A 172 14.893 6.751 -1.573 1.00 15.00 H new ATOM 0 HG3 PRO A 172 15.130 6.797 0.163 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.587 4.414 -1.608 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.660 4.537 -0.228 1.00 15.00 H new ATOM 45 N LEU A 173 11.212 4.151 -1.085 1.00 15.00 N ATOM 46 CA LEU A 173 9.990 3.568 -1.614 1.00 15.00 C ATOM 47 C LEU A 173 10.176 2.058 -1.738 1.00 15.00 C ATOM 48 O LEU A 173 10.875 1.594 -2.642 1.00 15.00 O ATOM 49 CB LEU A 173 9.652 4.186 -2.978 1.00 15.00 C ATOM 50 CG LEU A 173 8.165 4.193 -3.360 1.00 15.00 C ATOM 51 CD1 LEU A 173 7.633 2.782 -3.565 1.00 15.00 C ATOM 52 CD2 LEU A 173 7.355 4.922 -2.300 1.00 15.00 C ATOM 0 H LEU A 173 12.061 3.855 -1.567 1.00 15.00 H new ATOM 0 HA LEU A 173 9.161 3.775 -0.937 1.00 15.00 H new ATOM 0 HB2 LEU A 173 10.015 5.214 -2.990 1.00 15.00 H new ATOM 0 HB3 LEU A 173 10.202 3.644 -3.747 1.00 15.00 H new ATOM 0 HG LEU A 173 8.064 4.721 -4.308 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.578 2.827 -3.834 1.00 15.00 H new ATOM 0 HD12 LEU A 173 8.191 2.295 -4.365 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.749 2.212 -2.643 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.302 4.921 -2.582 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.475 4.419 -1.341 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.707 5.950 -2.217 1.00 15.00 H new ATOM 64 N PRO A 174 9.586 1.276 -0.814 1.00 15.00 N ATOM 65 CA PRO A 174 9.757 -0.182 -0.787 1.00 15.00 C ATOM 66 C PRO A 174 9.308 -0.832 -2.097 1.00 15.00 C ATOM 67 O PRO A 174 8.182 -0.628 -2.554 1.00 15.00 O ATOM 68 CB PRO A 174 8.895 -0.635 0.403 1.00 15.00 C ATOM 69 CG PRO A 174 8.667 0.589 1.216 1.00 15.00 C ATOM 70 CD PRO A 174 8.701 1.746 0.264 1.00 15.00 C ATOM 0 HA PRO A 174 10.801 -0.476 -0.679 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.951 -1.063 0.064 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.403 -1.404 0.985 1.00 15.00 H new ATOM 0 HG2 PRO A 174 7.708 0.539 1.731 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.435 0.694 1.982 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.706 1.988 -0.110 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.090 2.646 0.740 1.00 15.00 H new ATOM 78 N ALA A 175 10.193 -1.634 -2.684 1.00 15.00 N ATOM 79 CA ALA A 175 9.991 -2.137 -4.038 1.00 15.00 C ATOM 80 C ALA A 175 9.233 -3.461 -4.048 1.00 15.00 C ATOM 81 O ALA A 175 8.880 -3.974 -5.109 1.00 15.00 O ATOM 82 CB ALA A 175 11.330 -2.294 -4.744 1.00 15.00 C ATOM 0 H ALA A 175 11.057 -1.949 -2.242 1.00 15.00 H new ATOM 0 HA ALA A 175 9.383 -1.407 -4.572 1.00 15.00 H new ATOM 0 HB1 ALA A 175 11.167 -2.670 -5.754 1.00 15.00 H new ATOM 0 HB2 ALA A 175 11.831 -1.327 -4.793 1.00 15.00 H new ATOM 0 HB3 ALA A 175 11.953 -2.997 -4.191 1.00 15.00 H new ATOM 88 N GLY A 176 8.987 -4.011 -2.872 1.00 15.00 N ATOM 89 CA GLY A 176 8.193 -5.220 -2.776 1.00 15.00 C ATOM 90 C GLY A 176 6.744 -4.899 -2.491 1.00 15.00 C ATOM 91 O GLY A 176 5.945 -5.781 -2.166 1.00 15.00 O ATOM 0 H GLY A 176 9.322 -3.644 -1.981 1.00 15.00 H new ATOM 0 HA2 GLY A 176 8.268 -5.782 -3.707 1.00 15.00 H new ATOM 0 HA3 GLY A 176 8.590 -5.857 -1.986 1.00 15.00 H new ATOM 95 N TRP A 177 6.405 -3.624 -2.622 1.00 15.00 N ATOM 96 CA TRP A 177 5.100 -3.131 -2.222 1.00 15.00 C ATOM 97 C TRP A 177 4.390 -2.464 -3.395 1.00 15.00 C ATOM 98 O TRP A 177 4.928 -2.394 -4.501 1.00 15.00 O ATOM 99 CB TRP A 177 5.253 -2.139 -1.061 1.00 15.00 C ATOM 100 CG TRP A 177 5.935 -2.724 0.142 1.00 15.00 C ATOM 101 CD1 TRP A 177 7.197 -3.233 0.197 1.00 15.00 C ATOM 102 CD2 TRP A 177 5.404 -2.843 1.463 1.00 15.00 C ATOM 103 NE1 TRP A 177 7.481 -3.670 1.459 1.00 15.00 N ATOM 104 CE2 TRP A 177 6.400 -3.442 2.257 1.00 15.00 C ATOM 105 CE3 TRP A 177 4.185 -2.507 2.052 1.00 15.00 C ATOM 106 CZ2 TRP A 177 6.216 -3.707 3.605 1.00 15.00 C ATOM 107 CZ3 TRP A 177 4.006 -2.769 3.394 1.00 15.00 C ATOM 108 CH2 TRP A 177 5.018 -3.365 4.154 1.00 15.00 C ATOM 0 H TRP A 177 7.023 -2.909 -3.006 1.00 15.00 H new ATOM 0 HA TRP A 177 4.494 -3.976 -1.894 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.820 -1.274 -1.405 1.00 15.00 H new ATOM 0 HB3 TRP A 177 4.267 -1.778 -0.770 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.878 -3.284 -0.640 1.00 15.00 H new ATOM 0 HE1 TRP A 177 8.358 -4.097 1.756 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.398 -2.051 1.469 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.993 -4.167 4.197 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.070 -2.510 3.866 1.00 15.00 H new ATOM 0 HH2 TRP A 177 4.845 -3.559 5.202 1.00 15.00 H new ATOM 119 N GLU A 178 3.176 -2.003 -3.148 1.00 15.00 N ATOM 120 CA GLU A 178 2.378 -1.336 -4.157 1.00 15.00 C ATOM 121 C GLU A 178 1.834 -0.031 -3.597 1.00 15.00 C ATOM 122 O GLU A 178 1.322 0.002 -2.475 1.00 15.00 O ATOM 123 CB GLU A 178 1.222 -2.239 -4.595 1.00 15.00 C ATOM 124 CG GLU A 178 0.385 -1.646 -5.718 1.00 15.00 C ATOM 125 CD GLU A 178 1.212 -1.334 -6.949 1.00 15.00 C ATOM 126 OE1 GLU A 178 1.346 -2.224 -7.818 1.00 15.00 O ATOM 127 OE2 GLU A 178 1.745 -0.209 -7.046 1.00 15.00 O1- ATOM 0 H GLU A 178 2.717 -2.082 -2.240 1.00 15.00 H new ATOM 0 HA GLU A 178 3.004 -1.122 -5.024 1.00 15.00 H new ATOM 0 HB2 GLU A 178 1.623 -3.199 -4.919 1.00 15.00 H new ATOM 0 HB3 GLU A 178 0.579 -2.435 -3.737 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -0.409 -2.344 -5.984 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.097 -0.734 -5.366 1.00 15.00 H new ATOM 134 N MET A 179 1.915 1.031 -4.380 1.00 15.00 N ATOM 135 CA MET A 179 1.433 2.324 -3.935 1.00 15.00 C ATOM 136 C MET A 179 -0.024 2.491 -4.306 1.00 15.00 C ATOM 137 O MET A 179 -0.343 2.934 -5.414 1.00 15.00 O ATOM 138 CB MET A 179 2.220 3.477 -4.557 1.00 15.00 C ATOM 139 CG MET A 179 3.700 3.479 -4.249 1.00 15.00 C ATOM 140 SD MET A 179 4.057 3.827 -2.519 1.00 15.00 S ATOM 141 CE MET A 179 3.599 5.558 -2.427 1.00 15.00 C ATOM 0 H MET A 179 2.308 1.023 -5.321 1.00 15.00 H new ATOM 0 HA MET A 179 1.564 2.354 -2.853 1.00 15.00 H new ATOM 0 HB2 MET A 179 2.089 3.445 -5.639 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.791 4.418 -4.212 1.00 15.00 H new ATOM 0 HG2 MET A 179 4.122 2.509 -4.514 1.00 15.00 H new ATOM 0 HG3 MET A 179 4.195 4.223 -4.873 1.00 15.00 H new ATOM 0 HE1 MET A 179 4.061 6.011 -1.550 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.942 6.073 -3.324 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.515 5.644 -2.351 1.00 15.00 H new ATOM 151 N ALA A 180 -0.911 2.130 -3.400 1.00 15.00 N ATOM 152 CA ALA A 180 -2.321 2.311 -3.643 1.00 15.00 C ATOM 153 C ALA A 180 -2.740 3.681 -3.142 1.00 15.00 C ATOM 154 O ALA A 180 -3.090 3.866 -1.978 1.00 15.00 O ATOM 155 CB ALA A 180 -3.134 1.205 -2.997 1.00 15.00 C ATOM 0 H ALA A 180 -0.680 1.714 -2.498 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.513 2.255 -4.714 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.193 1.368 -3.197 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -2.831 0.242 -3.409 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -2.963 1.209 -1.920 1.00 15.00 H new ATOM 161 N LYS A 181 -2.644 4.644 -4.040 1.00 15.00 N ATOM 162 CA LYS A 181 -2.879 6.033 -3.709 1.00 15.00 C ATOM 163 C LYS A 181 -4.287 6.442 -4.121 1.00 15.00 C ATOM 164 O LYS A 181 -4.580 6.564 -5.311 1.00 15.00 O ATOM 165 CB LYS A 181 -1.853 6.915 -4.428 1.00 15.00 C ATOM 166 CG LYS A 181 -0.394 6.546 -4.157 1.00 15.00 C ATOM 167 CD LYS A 181 0.537 7.292 -5.099 1.00 15.00 C ATOM 168 CE LYS A 181 0.279 6.907 -6.550 1.00 15.00 C ATOM 169 NZ LYS A 181 0.590 5.474 -6.813 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.401 4.483 -5.018 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.776 6.162 -2.632 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.035 6.859 -5.501 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -2.013 7.951 -4.131 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.140 6.784 -3.124 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.257 5.472 -4.279 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.399 8.366 -4.975 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.573 7.072 -4.840 1.00 15.00 H new ATOM 0 HE2 LYS A 181 -0.765 7.102 -6.796 1.00 15.00 H new ATOM 0 HE3 LYS A 181 0.884 7.535 -7.204 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 0.449 5.268 -7.823 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 1.579 5.280 -6.555 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 -0.040 4.872 -6.245 1.00 15.00 H new ATOM 183 N THR A 182 -5.161 6.617 -3.150 1.00 15.00 N ATOM 184 CA THR A 182 -6.511 7.071 -3.425 1.00 15.00 C ATOM 185 C THR A 182 -6.590 8.589 -3.289 1.00 15.00 C ATOM 186 O THR A 182 -6.101 9.155 -2.310 1.00 15.00 O ATOM 187 CB THR A 182 -7.520 6.415 -2.467 1.00 15.00 C ATOM 188 OG1 THR A 182 -6.882 5.344 -1.765 1.00 15.00 O ATOM 189 CG2 THR A 182 -8.722 5.872 -3.228 1.00 15.00 C ATOM 0 H THR A 182 -4.961 6.452 -2.163 1.00 15.00 H new ATOM 0 HA THR A 182 -6.763 6.782 -4.445 1.00 15.00 H new ATOM 0 HB THR A 182 -7.868 7.171 -1.763 1.00 15.00 H new ATOM 0 HG1 THR A 182 -7.032 4.503 -2.245 1.00 15.00 H new ATOM 0 HG21 THR A 182 -9.420 5.414 -2.527 1.00 15.00 H new ATOM 0 HG22 THR A 182 -9.219 6.688 -3.753 1.00 15.00 H new ATOM 0 HG23 THR A 182 -8.389 5.125 -3.949 1.00 15.00 H new ATOM 197 N SER A 183 -7.217 9.243 -4.261 1.00 15.00 N ATOM 198 CA SER A 183 -7.285 10.699 -4.290 1.00 15.00 C ATOM 199 C SER A 183 -8.189 11.219 -3.170 1.00 15.00 C ATOM 200 O SER A 183 -8.179 12.406 -2.845 1.00 15.00 O ATOM 201 CB SER A 183 -7.782 11.177 -5.659 1.00 15.00 C ATOM 202 OG SER A 183 -7.668 12.583 -5.792 1.00 15.00 O ATOM 0 H SER A 183 -7.687 8.785 -5.042 1.00 15.00 H new ATOM 0 HA SER A 183 -6.284 11.099 -4.127 1.00 15.00 H new ATOM 0 HB2 SER A 183 -7.208 10.688 -6.446 1.00 15.00 H new ATOM 0 HB3 SER A 183 -8.823 10.881 -5.793 1.00 15.00 H new ATOM 0 HG SER A 183 -7.869 13.010 -4.933 1.00 15.00 H new ATOM 208 N SER A 184 -8.977 10.320 -2.592 1.00 15.00 N ATOM 209 CA SER A 184 -9.840 10.653 -1.470 1.00 15.00 C ATOM 210 C SER A 184 -9.022 10.880 -0.199 1.00 15.00 C ATOM 211 O SER A 184 -9.522 11.414 0.792 1.00 15.00 O ATOM 212 CB SER A 184 -10.865 9.540 -1.264 1.00 15.00 C ATOM 213 OG SER A 184 -10.249 8.267 -1.373 1.00 15.00 O ATOM 0 H SER A 184 -9.034 9.345 -2.887 1.00 15.00 H new ATOM 0 HA SER A 184 -10.365 11.582 -1.694 1.00 15.00 H new ATOM 0 HB2 SER A 184 -11.329 9.643 -0.283 1.00 15.00 H new ATOM 0 HB3 SER A 184 -11.661 9.629 -2.004 1.00 15.00 H new ATOM 0 HG SER A 184 -10.312 7.952 -2.299 1.00 15.00 H new ATOM 219 N GLY A 185 -7.766 10.449 -0.229 1.00 15.00 N ATOM 220 CA GLY A 185 -6.888 10.650 0.905 1.00 15.00 C ATOM 221 C GLY A 185 -6.553 9.361 1.626 1.00 15.00 C ATOM 222 O GLY A 185 -6.434 9.342 2.851 1.00 15.00 O ATOM 0 H GLY A 185 -7.341 9.964 -1.019 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -5.966 11.121 0.565 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -7.359 11.340 1.605 1.00 15.00 H new ATOM 226 N GLN A 186 -6.404 8.280 0.875 1.00 15.00 N ATOM 227 CA GLN A 186 -6.022 7.005 1.462 1.00 15.00 C ATOM 228 C GLN A 186 -4.696 6.542 0.879 1.00 15.00 C ATOM 229 O GLN A 186 -4.564 6.380 -0.335 1.00 15.00 O ATOM 230 CB GLN A 186 -7.082 5.923 1.218 1.00 15.00 C ATOM 231 CG GLN A 186 -8.503 6.340 1.551 1.00 15.00 C ATOM 232 CD GLN A 186 -9.464 5.165 1.556 1.00 15.00 C ATOM 233 OE1 GLN A 186 -9.725 4.573 2.603 1.00 15.00 O ATOM 234 NE2 GLN A 186 -9.966 4.790 0.389 1.00 15.00 N ATOM 0 H GLN A 186 -6.541 8.260 -0.136 1.00 15.00 H new ATOM 0 HA GLN A 186 -5.929 7.156 2.537 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -7.042 5.624 0.171 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.827 5.044 1.810 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -8.518 6.822 2.528 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -8.841 7.080 0.825 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -9.727 5.305 -0.458 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.592 3.986 0.338 1.00 15.00 H new ATOM 243 N ARG A 187 -3.709 6.359 1.733 1.00 15.00 N ATOM 244 CA ARG A 187 -2.460 5.759 1.310 1.00 15.00 C ATOM 245 C ARG A 187 -2.277 4.408 1.992 1.00 15.00 C ATOM 246 O ARG A 187 -1.831 4.329 3.138 1.00 15.00 O ATOM 247 CB ARG A 187 -1.256 6.683 1.574 1.00 15.00 C ATOM 248 CG ARG A 187 -1.139 7.180 3.009 1.00 15.00 C ATOM 249 CD ARG A 187 0.060 8.103 3.191 1.00 15.00 C ATOM 250 NE ARG A 187 1.341 7.387 3.187 1.00 15.00 N ATOM 251 CZ ARG A 187 2.461 7.870 2.635 1.00 15.00 C ATOM 252 NH1 ARG A 187 2.436 9.006 1.950 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 3.611 7.218 2.761 1.00 15.00 N ATOM 0 H ARG A 187 -3.747 6.616 2.719 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.507 5.608 0.232 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -0.342 6.150 1.313 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -1.324 7.545 0.910 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -2.051 7.709 3.286 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -1.048 6.328 3.683 1.00 15.00 H new ATOM 0 HD2 ARG A 187 0.063 8.847 2.394 1.00 15.00 H new ATOM 0 HD3 ARG A 187 -0.045 8.644 4.131 1.00 15.00 H new ATOM 0 HE ARG A 187 1.380 6.469 3.630 1.00 15.00 H new ATOM 0 HH11 ARG A 187 1.560 9.517 1.841 1.00 15.00 H new ATOM 0 HH12 ARG A 187 3.293 9.368 1.532 1.00 15.00 H new ATOM 0 HH21 ARG A 187 3.646 6.342 3.282 1.00 15.00 H new ATOM 0 HH22 ARG A 187 4.459 7.594 2.337 1.00 15.00 H new ATOM 267 N TYR A 188 -2.695 3.348 1.317 1.00 15.00 N ATOM 268 CA TYR A 188 -2.479 2.011 1.831 1.00 15.00 C ATOM 269 C TYR A 188 -1.545 1.270 0.891 1.00 15.00 C ATOM 270 O TYR A 188 -1.689 1.337 -0.328 1.00 15.00 O ATOM 271 CB TYR A 188 -3.811 1.251 2.037 1.00 15.00 C ATOM 272 CG TYR A 188 -4.526 0.795 0.776 1.00 15.00 C ATOM 273 CD1 TYR A 188 -4.223 -0.433 0.194 1.00 15.00 C ATOM 274 CD2 TYR A 188 -5.518 1.570 0.181 1.00 15.00 C ATOM 275 CE1 TYR A 188 -4.880 -0.870 -0.940 1.00 15.00 C ATOM 276 CE2 TYR A 188 -6.173 1.137 -0.956 1.00 15.00 C ATOM 277 CZ TYR A 188 -5.850 -0.080 -1.513 1.00 15.00 C ATOM 278 OH TYR A 188 -6.508 -0.517 -2.640 1.00 15.00 O ATOM 0 H TYR A 188 -3.181 3.390 0.421 1.00 15.00 H new ATOM 0 HA TYR A 188 -2.017 2.077 2.816 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.613 0.375 2.654 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.488 1.893 2.601 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -3.460 -1.056 0.637 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -5.779 2.524 0.615 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -4.633 -1.827 -1.375 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -6.937 1.752 -1.407 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.163 0.157 -2.918 1.00 15.00 H new ATOM 288 N PHE A 189 -0.578 0.579 1.453 1.00 15.00 N ATOM 289 CA PHE A 189 0.413 -0.107 0.652 1.00 15.00 C ATOM 290 C PHE A 189 0.154 -1.602 0.653 1.00 15.00 C ATOM 291 O PHE A 189 -0.084 -2.204 1.699 1.00 15.00 O ATOM 292 CB PHE A 189 1.823 0.180 1.170 1.00 15.00 C ATOM 293 CG PHE A 189 2.206 1.632 1.121 1.00 15.00 C ATOM 294 CD1 PHE A 189 1.713 2.466 0.128 1.00 15.00 C ATOM 295 CD2 PHE A 189 3.063 2.162 2.068 1.00 15.00 C ATOM 296 CE1 PHE A 189 2.069 3.799 0.085 1.00 15.00 C ATOM 297 CE2 PHE A 189 3.425 3.494 2.030 1.00 15.00 C ATOM 298 CZ PHE A 189 2.928 4.313 1.037 1.00 15.00 C ATOM 0 H PHE A 189 -0.456 0.477 2.461 1.00 15.00 H new ATOM 0 HA PHE A 189 0.337 0.264 -0.370 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.900 -0.171 2.199 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.539 -0.395 0.583 1.00 15.00 H new ATOM 0 HD1 PHE A 189 1.043 2.068 -0.620 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.454 1.526 2.848 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.677 4.439 -0.692 1.00 15.00 H new ATOM 0 HE2 PHE A 189 4.096 3.894 2.776 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.210 5.355 1.004 1.00 15.00 H new ATOM 308 N LEU A 190 0.205 -2.196 -0.523 1.00 15.00 N ATOM 309 CA LEU A 190 0.088 -3.635 -0.647 1.00 15.00 C ATOM 310 C LEU A 190 1.460 -4.276 -0.564 1.00 15.00 C ATOM 311 O LEU A 190 2.419 -3.745 -1.104 1.00 15.00 O ATOM 312 CB LEU A 190 -0.530 -4.022 -1.991 1.00 15.00 C ATOM 313 CG LEU A 190 -2.048 -4.145 -2.031 1.00 15.00 C ATOM 314 CD1 LEU A 190 -2.441 -4.980 -3.237 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.581 -4.764 -0.749 1.00 15.00 C ATOM 0 H LEU A 190 0.327 -1.703 -1.408 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.551 -3.984 0.165 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.228 -3.281 -2.731 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.102 -4.975 -2.301 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.487 -3.151 -2.117 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -3.526 -5.075 -3.276 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -2.086 -4.495 -4.146 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -1.993 -5.970 -3.155 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -3.667 -4.840 -0.806 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.154 -5.759 -0.620 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.305 -4.138 0.100 1.00 15.00 H new ATOM 327 N ASN A 191 1.560 -5.423 0.077 1.00 15.00 N ATOM 328 CA ASN A 191 2.776 -6.198 -0.010 1.00 15.00 C ATOM 329 C ASN A 191 2.631 -7.125 -1.200 1.00 15.00 C ATOM 330 O ASN A 191 1.871 -8.088 -1.133 1.00 15.00 O ATOM 331 CB ASN A 191 3.033 -7.022 1.261 1.00 15.00 C ATOM 332 CG ASN A 191 3.046 -6.207 2.546 1.00 15.00 C ATOM 333 OD1 ASN A 191 2.292 -5.249 2.707 1.00 15.00 O ATOM 334 ND2 ASN A 191 3.911 -6.590 3.470 1.00 15.00 N ATOM 0 H ASN A 191 0.826 -5.832 0.654 1.00 15.00 H new ATOM 0 HA ASN A 191 3.625 -5.524 -0.123 1.00 15.00 H new ATOM 0 HB2 ASN A 191 2.266 -7.792 1.341 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.990 -7.534 1.160 1.00 15.00 H new ATOM 0 HD21 ASN A 191 3.970 -6.085 4.354 1.00 15.00 H new ATOM 0 HD22 ASN A 191 4.520 -7.390 3.298 1.00 15.00 H new ATOM 341 N HIS A 192 3.317 -6.816 -2.299 1.00 15.00 N ATOM 342 CA HIS A 192 3.145 -7.572 -3.544 1.00 15.00 C ATOM 343 C HIS A 192 3.578 -9.017 -3.373 1.00 15.00 C ATOM 344 O HIS A 192 3.108 -9.904 -4.082 1.00 15.00 O ATOM 345 CB HIS A 192 3.924 -6.943 -4.702 1.00 15.00 C ATOM 346 CG HIS A 192 3.089 -6.091 -5.612 1.00 15.00 C ATOM 347 ND1 HIS A 192 1.948 -6.548 -6.240 1.00 15.00 N ATOM 348 CD2 HIS A 192 3.243 -4.807 -6.010 1.00 15.00 C ATOM 349 CE1 HIS A 192 1.441 -5.584 -6.984 1.00 15.00 C ATOM 350 NE2 HIS A 192 2.206 -4.519 -6.861 1.00 15.00 N ATOM 0 H HIS A 192 3.993 -6.054 -2.356 1.00 15.00 H new ATOM 0 HA HIS A 192 2.082 -7.542 -3.783 1.00 15.00 H new ATOM 0 HB2 HIS A 192 4.732 -6.336 -4.294 1.00 15.00 H new ATOM 0 HB3 HIS A 192 4.386 -7.737 -5.288 1.00 15.00 H new ATOM 0 HD2 HIS A 192 4.034 -4.135 -5.713 1.00 15.00 H new ATOM 0 HE1 HIS A 192 0.550 -5.656 -7.591 1.00 15.00 H new ATOM 0 HE2 HIS A 192 2.052 -3.623 -7.324 1.00 15.00 H new ATOM 359 N ILE A 193 4.487 -9.245 -2.445 1.00 15.00 N ATOM 360 CA ILE A 193 4.981 -10.584 -2.187 1.00 15.00 C ATOM 361 C ILE A 193 4.145 -11.300 -1.125 1.00 15.00 C ATOM 362 O ILE A 193 4.180 -12.523 -1.016 1.00 15.00 O ATOM 363 CB ILE A 193 6.482 -10.565 -1.802 1.00 15.00 C ATOM 364 CG1 ILE A 193 6.853 -9.292 -1.030 1.00 15.00 C ATOM 365 CG2 ILE A 193 7.342 -10.687 -3.049 1.00 15.00 C ATOM 366 CD1 ILE A 193 6.506 -9.328 0.440 1.00 15.00 C ATOM 0 H ILE A 193 4.899 -8.520 -1.857 1.00 15.00 H new ATOM 0 HA ILE A 193 4.882 -11.150 -3.113 1.00 15.00 H new ATOM 0 HB ILE A 193 6.668 -11.417 -1.148 1.00 15.00 H new ATOM 0 HG12 ILE A 193 7.924 -9.119 -1.134 1.00 15.00 H new ATOM 0 HG13 ILE A 193 6.347 -8.443 -1.489 1.00 15.00 H new ATOM 0 HG21 ILE A 193 8.395 -10.673 -2.768 1.00 15.00 H new ATOM 0 HG22 ILE A 193 7.115 -11.624 -3.557 1.00 15.00 H new ATOM 0 HG23 ILE A 193 7.134 -9.852 -3.718 1.00 15.00 H new ATOM 0 HD11 ILE A 193 6.803 -8.389 0.907 1.00 15.00 H new ATOM 0 HD12 ILE A 193 5.431 -9.468 0.557 1.00 15.00 H new ATOM 0 HD13 ILE A 193 7.033 -10.154 0.918 1.00 15.00 H new ATOM 378 N ASP A 194 3.390 -10.534 -0.349 1.00 15.00 N ATOM 379 CA ASP A 194 2.525 -11.103 0.685 1.00 15.00 C ATOM 380 C ASP A 194 1.071 -11.187 0.227 1.00 15.00 C ATOM 381 O ASP A 194 0.272 -11.908 0.828 1.00 15.00 O ATOM 382 CB ASP A 194 2.618 -10.289 1.986 1.00 15.00 C ATOM 383 CG ASP A 194 3.619 -10.856 2.974 1.00 15.00 C ATOM 384 OD1 ASP A 194 4.833 -10.769 2.711 1.00 15.00 O ATOM 385 OD2 ASP A 194 3.192 -11.370 4.029 1.00 15.00 O1- ATOM 0 H ASP A 194 3.356 -9.517 -0.413 1.00 15.00 H new ATOM 0 HA ASP A 194 2.878 -12.117 0.873 1.00 15.00 H new ATOM 0 HB2 ASP A 194 2.895 -9.263 1.746 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.635 -10.252 2.455 1.00 15.00 H new ATOM 390 N GLN A 195 0.722 -10.408 -0.811 1.00 15.00 N ATOM 391 CA GLN A 195 -0.677 -10.230 -1.232 1.00 15.00 C ATOM 392 C GLN A 195 -1.468 -9.663 -0.049 1.00 15.00 C ATOM 393 O GLN A 195 -2.693 -9.727 0.014 1.00 15.00 O ATOM 394 CB GLN A 195 -1.251 -11.573 -1.723 1.00 15.00 C ATOM 395 CG GLN A 195 -2.678 -11.509 -2.253 1.00 15.00 C ATOM 396 CD GLN A 195 -2.872 -10.468 -3.339 1.00 15.00 C ATOM 397 OE1 GLN A 195 -2.681 -10.744 -4.524 1.00 15.00 O ATOM 398 NE2 GLN A 195 -3.274 -9.268 -2.945 1.00 15.00 N ATOM 0 H GLN A 195 1.394 -9.889 -1.376 1.00 15.00 H new ATOM 0 HA GLN A 195 -0.746 -9.530 -2.064 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -0.604 -11.961 -2.510 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -1.217 -12.288 -0.901 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -2.956 -12.488 -2.644 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -3.355 -11.292 -1.427 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -3.421 -9.079 -1.953 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -3.437 -8.533 -3.633 1.00 15.00 H new ATOM 407 N THR A 196 -0.730 -9.020 0.839 1.00 15.00 N ATOM 408 CA THR A 196 -1.246 -8.610 2.130 1.00 15.00 C ATOM 409 C THR A 196 -1.497 -7.105 2.172 1.00 15.00 C ATOM 410 O THR A 196 -0.758 -6.325 1.566 1.00 15.00 O ATOM 411 CB THR A 196 -0.253 -9.040 3.225 1.00 15.00 C ATOM 412 OG1 THR A 196 -0.146 -10.468 3.223 1.00 15.00 O ATOM 413 CG2 THR A 196 -0.661 -8.573 4.608 1.00 15.00 C ATOM 0 H THR A 196 0.246 -8.768 0.683 1.00 15.00 H new ATOM 0 HA THR A 196 -2.206 -9.096 2.304 1.00 15.00 H new ATOM 0 HB THR A 196 0.705 -8.572 2.997 1.00 15.00 H new ATOM 0 HG1 THR A 196 0.486 -10.750 3.917 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.077 -8.906 5.337 1.00 15.00 H new ATOM 0 HG22 THR A 196 -0.719 -7.485 4.622 1.00 15.00 H new ATOM 0 HG23 THR A 196 -1.635 -8.992 4.861 1.00 15.00 H new ATOM 421 N THR A 197 -2.550 -6.718 2.878 1.00 15.00 N ATOM 422 CA THR A 197 -2.989 -5.335 2.931 1.00 15.00 C ATOM 423 C THR A 197 -2.389 -4.599 4.135 1.00 15.00 C ATOM 424 O THR A 197 -2.379 -5.120 5.252 1.00 15.00 O ATOM 425 CB THR A 197 -4.529 -5.276 2.978 1.00 15.00 C ATOM 426 OG1 THR A 197 -5.028 -6.103 4.040 1.00 15.00 O ATOM 427 CG2 THR A 197 -5.127 -5.736 1.653 1.00 15.00 C ATOM 0 H THR A 197 -3.123 -7.356 3.430 1.00 15.00 H new ATOM 0 HA THR A 197 -2.636 -4.833 2.030 1.00 15.00 H new ATOM 0 HB THR A 197 -4.821 -4.242 3.158 1.00 15.00 H new ATOM 0 HG1 THR A 197 -5.914 -6.445 3.799 1.00 15.00 H new ATOM 0 HG21 THR A 197 -6.214 -5.687 1.708 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.774 -5.088 0.850 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.820 -6.762 1.452 1.00 15.00 H new ATOM 435 N THR A 198 -1.888 -3.390 3.896 1.00 15.00 N ATOM 436 CA THR A 198 -1.208 -2.614 4.927 1.00 15.00 C ATOM 437 C THR A 198 -1.636 -1.135 4.887 1.00 15.00 C ATOM 438 O THR A 198 -1.571 -0.499 3.837 1.00 15.00 O ATOM 439 CB THR A 198 0.323 -2.713 4.723 1.00 15.00 C ATOM 440 OG1 THR A 198 0.743 -4.084 4.800 1.00 15.00 O ATOM 441 CG2 THR A 198 1.084 -1.888 5.749 1.00 15.00 C ATOM 0 H THR A 198 -1.941 -2.924 2.990 1.00 15.00 H new ATOM 0 HA THR A 198 -1.484 -3.023 5.899 1.00 15.00 H new ATOM 0 HB THR A 198 0.549 -2.313 3.735 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.260 -4.313 4.000 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.155 -1.984 5.571 1.00 15.00 H new ATOM 0 HG22 THR A 198 0.794 -0.841 5.661 1.00 15.00 H new ATOM 0 HG23 THR A 198 0.849 -2.247 6.751 1.00 15.00 H new ATOM 449 N TRP A 199 -2.090 -0.591 6.022 1.00 15.00 N ATOM 450 CA TRP A 199 -2.408 0.839 6.114 1.00 15.00 C ATOM 451 C TRP A 199 -1.272 1.605 6.776 1.00 15.00 C ATOM 452 O TRP A 199 -1.142 2.817 6.605 1.00 15.00 O ATOM 453 CB TRP A 199 -3.680 1.090 6.929 1.00 15.00 C ATOM 454 CG TRP A 199 -4.960 0.727 6.245 1.00 15.00 C ATOM 455 CD1 TRP A 199 -5.681 -0.415 6.421 1.00 15.00 C ATOM 456 CD2 TRP A 199 -5.685 1.520 5.295 1.00 15.00 C ATOM 457 NE1 TRP A 199 -6.810 -0.381 5.645 1.00 15.00 N ATOM 458 CE2 TRP A 199 -6.834 0.793 4.940 1.00 15.00 C ATOM 459 CE3 TRP A 199 -5.475 2.776 4.711 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -7.769 1.276 4.027 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -6.405 3.253 3.802 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.538 2.503 3.470 1.00 15.00 C ATOM 0 H TRP A 199 -2.245 -1.114 6.884 1.00 15.00 H new ATOM 0 HA TRP A 199 -2.558 1.186 5.092 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -3.612 0.527 7.860 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -3.717 2.146 7.197 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -5.404 -1.228 7.076 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -7.519 -1.113 5.600 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.604 3.362 4.965 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -8.646 0.701 3.768 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -6.253 4.219 3.343 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -8.246 2.902 2.758 1.00 15.00 H new ATOM 473 N GLN A 200 -0.463 0.897 7.548 1.00 15.00 N ATOM 474 CA GLN A 200 0.581 1.532 8.332 1.00 15.00 C ATOM 475 C GLN A 200 1.870 1.618 7.531 1.00 15.00 C ATOM 476 O GLN A 200 2.372 0.613 7.035 1.00 15.00 O ATOM 477 CB GLN A 200 0.790 0.766 9.644 1.00 15.00 C ATOM 478 CG GLN A 200 1.024 -0.728 9.463 1.00 15.00 C ATOM 479 CD GLN A 200 0.989 -1.484 10.779 1.00 15.00 C ATOM 480 OE1 GLN A 200 1.327 -0.939 11.832 1.00 15.00 O ATOM 481 NE2 GLN A 200 0.574 -2.742 10.732 1.00 15.00 N ATOM 0 H GLN A 200 -0.510 -0.117 7.648 1.00 15.00 H new ATOM 0 HA GLN A 200 0.275 2.549 8.576 1.00 15.00 H new ATOM 0 HB2 GLN A 200 1.643 1.195 10.170 1.00 15.00 H new ATOM 0 HB3 GLN A 200 -0.083 0.911 10.280 1.00 15.00 H new ATOM 0 HG2 GLN A 200 0.265 -1.133 8.794 1.00 15.00 H new ATOM 0 HG3 GLN A 200 1.989 -0.886 8.982 1.00 15.00 H new ATOM 0 HE21 GLN A 200 0.303 -3.157 9.840 1.00 15.00 H new ATOM 0 HE22 GLN A 200 0.526 -3.295 11.587 1.00 15.00 H new ATOM 490 N ASP A 201 2.390 2.833 7.412 1.00 15.00 N ATOM 491 CA ASP A 201 3.545 3.106 6.565 1.00 15.00 C ATOM 492 C ASP A 201 4.773 2.316 7.014 1.00 15.00 C ATOM 493 O ASP A 201 5.309 2.543 8.100 1.00 15.00 O ATOM 494 CB ASP A 201 3.861 4.600 6.568 1.00 15.00 C ATOM 495 CG ASP A 201 4.903 4.967 5.535 1.00 15.00 C ATOM 496 OD1 ASP A 201 6.110 4.831 5.828 1.00 15.00 O ATOM 497 OD2 ASP A 201 4.516 5.393 4.430 1.00 15.00 O1- ATOM 0 H ASP A 201 2.026 3.653 7.897 1.00 15.00 H new ATOM 0 HA ASP A 201 3.293 2.790 5.553 1.00 15.00 H new ATOM 0 HB2 ASP A 201 2.948 5.163 6.376 1.00 15.00 H new ATOM 0 HB3 ASP A 201 4.214 4.893 7.557 1.00 15.00 H new ATOM 502 N PRO A 202 5.228 1.374 6.169 1.00 15.00 N ATOM 503 CA PRO A 202 6.376 0.512 6.463 1.00 15.00 C ATOM 504 C PRO A 202 7.694 1.268 6.626 1.00 15.00 C ATOM 505 O PRO A 202 8.683 0.695 7.078 1.00 15.00 O ATOM 506 CB PRO A 202 6.458 -0.429 5.258 1.00 15.00 C ATOM 507 CG PRO A 202 5.689 0.246 4.176 1.00 15.00 C ATOM 508 CD PRO A 202 4.627 1.055 4.862 1.00 15.00 C ATOM 0 HA PRO A 202 6.232 0.005 7.417 1.00 15.00 H new ATOM 0 HB2 PRO A 202 7.493 -0.595 4.959 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.033 -1.405 5.492 1.00 15.00 H new ATOM 0 HG2 PRO A 202 6.338 0.884 3.576 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.246 -0.484 3.499 1.00 15.00 H new ATOM 0 HD2 PRO A 202 4.385 1.957 4.301 1.00 15.00 H new ATOM 0 HD3 PRO A 202 3.701 0.490 4.973 1.00 15.00 H new ATOM 516 N ARG A 203 7.741 2.524 6.205 1.00 15.00 N ATOM 517 CA ARG A 203 8.975 3.289 6.314 1.00 15.00 C ATOM 518 C ARG A 203 9.020 4.070 7.616 1.00 15.00 C ATOM 519 O ARG A 203 10.083 4.537 8.032 1.00 15.00 O ATOM 520 CB ARG A 203 9.169 4.221 5.120 1.00 15.00 C ATOM 521 CG ARG A 203 9.245 3.488 3.788 1.00 15.00 C ATOM 522 CD ARG A 203 10.113 2.237 3.882 1.00 15.00 C ATOM 523 NE ARG A 203 11.474 2.525 4.327 1.00 15.00 N ATOM 524 CZ ARG A 203 12.064 1.936 5.370 1.00 15.00 C ATOM 525 NH1 ARG A 203 11.391 1.072 6.126 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 13.318 2.237 5.667 1.00 15.00 N ATOM 0 H ARG A 203 6.956 3.027 5.792 1.00 15.00 H new ATOM 0 HA ARG A 203 9.799 2.575 6.314 1.00 15.00 H new ATOM 0 HB2 ARG A 203 8.345 4.934 5.087 1.00 15.00 H new ATOM 0 HB3 ARG A 203 10.084 4.797 5.262 1.00 15.00 H new ATOM 0 HG2 ARG A 203 8.241 3.211 3.467 1.00 15.00 H new ATOM 0 HG3 ARG A 203 9.650 4.156 3.028 1.00 15.00 H new ATOM 0 HD2 ARG A 203 9.652 1.531 4.573 1.00 15.00 H new ATOM 0 HD3 ARG A 203 10.149 1.751 2.907 1.00 15.00 H new ATOM 0 HE ARG A 203 12.008 3.221 3.807 1.00 15.00 H new ATOM 0 HH11 ARG A 203 10.418 0.856 5.910 1.00 15.00 H new ATOM 0 HH12 ARG A 203 11.848 0.626 6.921 1.00 15.00 H new ATOM 0 HH21 ARG A 203 13.828 2.915 5.101 1.00 15.00 H new ATOM 0 HH22 ARG A 203 13.775 1.791 6.462 1.00 15.00 H new ATOM 540 N LYS A 204 7.864 4.224 8.246 1.00 15.00 N ATOM 541 CA LYS A 204 7.789 4.849 9.557 1.00 15.00 C ATOM 542 C LYS A 204 7.796 3.774 10.640 1.00 15.00 C ATOM 543 O LYS A 204 7.990 4.060 11.820 1.00 15.00 O ATOM 544 CB LYS A 204 6.543 5.739 9.671 1.00 15.00 C ATOM 545 CG LYS A 204 6.483 6.557 10.956 1.00 15.00 C ATOM 546 CD LYS A 204 7.752 7.377 11.162 1.00 15.00 C ATOM 547 CE LYS A 204 7.934 8.424 10.074 1.00 15.00 C ATOM 548 NZ LYS A 204 6.997 9.568 10.231 1.00 15.00 N1+ ATOM 0 H LYS A 204 6.965 3.924 7.869 1.00 15.00 H new ATOM 0 HA LYS A 204 8.661 5.489 9.693 1.00 15.00 H new ATOM 0 HB2 LYS A 204 6.514 6.418 8.818 1.00 15.00 H new ATOM 0 HB3 LYS A 204 5.654 5.112 9.609 1.00 15.00 H new ATOM 0 HG2 LYS A 204 5.621 7.223 10.924 1.00 15.00 H new ATOM 0 HG3 LYS A 204 6.339 5.890 11.806 1.00 15.00 H new ATOM 0 HD2 LYS A 204 7.713 7.867 12.135 1.00 15.00 H new ATOM 0 HD3 LYS A 204 8.616 6.712 11.174 1.00 15.00 H new ATOM 0 HE2 LYS A 204 8.960 8.792 10.094 1.00 15.00 H new ATOM 0 HE3 LYS A 204 7.780 7.962 9.099 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 7.158 10.256 9.468 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 6.017 9.223 10.185 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 7.160 10.027 11.150 1.00 15.00 H new ATOM 562 N ALA A 205 7.559 2.538 10.223 1.00 15.00 N ATOM 563 CA ALA A 205 7.600 1.403 11.129 1.00 15.00 C ATOM 564 C ALA A 205 9.033 1.131 11.579 1.00 15.00 C ATOM 565 O ALA A 205 9.384 1.527 12.711 1.00 15.00 O ATOM 566 CB ALA A 205 6.999 0.169 10.469 1.00 15.00 C ATOM 567 OXT ALA A 205 9.810 0.545 10.794 1.00 15.00 O ATOM 0 H ALA A 205 7.335 2.297 9.257 1.00 15.00 H new ATOM 0 HA ALA A 205 7.004 1.642 12.010 1.00 15.00 H new ATOM 0 HB1 ALA A 205 7.039 -0.671 11.163 1.00 15.00 H new ATOM 0 HB2 ALA A 205 5.962 0.369 10.200 1.00 15.00 H new ATOM 0 HB3 ALA A 205 7.566 -0.076 9.571 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 -5.693 -1.668 -12.812 1.00 15.00 N ATOM 575 CA SER B 201 -5.078 -2.988 -13.066 1.00 15.00 C ATOM 576 C SER B 201 -4.492 -3.563 -11.775 1.00 15.00 C ATOM 577 O SER B 201 -4.839 -4.672 -11.365 1.00 15.00 O ATOM 578 CB SER B 201 -3.987 -2.862 -14.132 1.00 15.00 C ATOM 579 OG SER B 201 -4.468 -2.180 -15.279 1.00 15.00 O ATOM 0 HA SER B 201 -5.849 -3.668 -13.428 1.00 15.00 H new ATOM 0 HB2 SER B 201 -3.132 -2.327 -13.719 1.00 15.00 H new ATOM 0 HB3 SER B 201 -3.636 -3.854 -14.416 1.00 15.00 H new ATOM 0 HG SER B 201 -5.143 -1.522 -15.010 1.00 15.00 H new ATOM 587 N THR B 202 -3.619 -2.795 -11.129 1.00 15.00 N ATOM 588 CA THR B 202 -2.946 -3.253 -9.923 1.00 15.00 C ATOM 589 C THR B 202 -3.597 -2.648 -8.676 1.00 15.00 C ATOM 590 O THR B 202 -3.245 -2.992 -7.549 1.00 15.00 O ATOM 591 CB THR B 202 -1.436 -2.899 -9.965 1.00 15.00 C ATOM 592 OG1 THR B 202 -0.720 -3.596 -8.938 1.00 15.00 O ATOM 593 CG2 THR B 202 -1.215 -1.399 -9.808 1.00 15.00 C ATOM 0 H THR B 202 -3.363 -1.852 -11.423 1.00 15.00 H new ATOM 0 HA THR B 202 -3.045 -4.337 -9.875 1.00 15.00 H new ATOM 0 HB THR B 202 -1.058 -3.209 -10.939 1.00 15.00 H new ATOM 0 HG1 THR B 202 0.040 -3.052 -8.643 1.00 15.00 H new ATOM 0 HG21 THR B 202 -0.147 -1.183 -9.842 1.00 15.00 H new ATOM 0 HG22 THR B 202 -1.718 -0.870 -10.618 1.00 15.00 H new ATOM 0 HG23 THR B 202 -1.622 -1.069 -8.852 1.00 15.00 H new ATOM 601 N TYR B 203 -4.561 -1.754 -8.884 1.00 15.00 N ATOM 602 CA TYR B 203 -5.256 -1.123 -7.771 1.00 15.00 C ATOM 603 C TYR B 203 -6.507 -1.922 -7.415 1.00 15.00 C ATOM 604 O TYR B 203 -7.458 -1.983 -8.196 1.00 15.00 O ATOM 605 CB TYR B 203 -5.636 0.323 -8.110 1.00 15.00 C ATOM 606 CG TYR B 203 -5.996 1.153 -6.898 1.00 15.00 C ATOM 607 CD1 TYR B 203 -7.297 1.206 -6.415 1.00 15.00 C ATOM 608 CD2 TYR B 203 -5.023 1.878 -6.226 1.00 15.00 C ATOM 609 CE1 TYR B 203 -7.617 1.954 -5.302 1.00 15.00 C ATOM 610 CE2 TYR B 203 -5.338 2.626 -5.110 1.00 15.00 C ATOM 611 CZ TYR B 203 -6.634 2.659 -4.651 1.00 15.00 C ATOM 612 OH TYR B 203 -6.950 3.395 -3.538 1.00 15.00 O ATOM 0 H TYR B 203 -4.875 -1.454 -9.807 1.00 15.00 H new ATOM 0 HA TYR B 203 -4.583 -1.108 -6.913 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -4.803 0.796 -8.630 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -6.480 0.316 -8.799 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -8.073 0.651 -6.921 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -4.003 1.857 -6.582 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -8.635 1.986 -4.944 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -4.568 3.184 -4.598 1.00 15.00 H new ATOM 0 HH TYR B 203 -7.870 3.197 -3.265 1.00 15.00 H new ATOM 622 N PRO B 204 -6.499 -2.581 -6.250 1.00 15.00 N ATOM 623 CA PRO B 204 -7.626 -3.359 -5.754 1.00 15.00 C ATOM 624 C PRO B 204 -8.561 -2.523 -4.883 1.00 15.00 C ATOM 625 O PRO B 204 -8.776 -1.337 -5.142 1.00 15.00 O ATOM 626 CB PRO B 204 -6.946 -4.454 -4.913 1.00 15.00 C ATOM 627 CG PRO B 204 -5.495 -4.077 -4.828 1.00 15.00 C ATOM 628 CD PRO B 204 -5.383 -2.661 -5.317 1.00 15.00 C ATOM 0 HA PRO B 204 -8.252 -3.743 -6.559 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -7.391 -4.515 -3.920 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -7.067 -5.433 -5.377 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -5.133 -4.161 -3.803 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -4.886 -4.745 -5.437 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -5.476 -1.939 -4.505 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -4.427 -2.471 -5.805 1.00 15.00 H new ATOM 636 N HIS B 205 -9.142 -3.150 -3.872 1.00 15.00 N ATOM 637 CA HIS B 205 -10.013 -2.455 -2.940 1.00 15.00 C ATOM 638 C HIS B 205 -9.304 -2.270 -1.606 1.00 15.00 C ATOM 639 O HIS B 205 -8.700 -3.208 -1.084 1.00 15.00 O ATOM 640 CB HIS B 205 -11.315 -3.240 -2.756 1.00 15.00 C ATOM 641 CG HIS B 205 -12.281 -2.608 -1.799 1.00 15.00 C ATOM 642 ND1 HIS B 205 -12.711 -1.306 -1.914 1.00 15.00 N ATOM 643 CD2 HIS B 205 -12.904 -3.111 -0.707 1.00 15.00 C ATOM 644 CE1 HIS B 205 -13.555 -1.034 -0.940 1.00 15.00 C ATOM 645 NE2 HIS B 205 -13.691 -2.110 -0.191 1.00 15.00 N ATOM 0 H HIS B 205 -9.024 -4.144 -3.676 1.00 15.00 H new ATOM 0 HA HIS B 205 -10.256 -1.471 -3.342 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -11.800 -3.350 -3.726 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -11.075 -4.243 -2.404 1.00 15.00 H new ATOM 0 HD1 HIS B 205 -12.421 -0.652 -2.641 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -12.801 -4.112 -0.315 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -14.052 -0.088 -0.782 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -14.283 -2.187 0.636 1.00 15.00 H new HETATM 654 N SEP B 206 -9.391 -1.064 -1.067 1.00 15.00 N HETATM 655 CA SEP B 206 -8.753 -0.729 0.193 1.00 15.00 C HETATM 656 CB SEP B 206 -9.063 0.728 0.553 1.00 15.00 C HETATM 657 OG SEP B 206 -9.060 1.551 -0.604 1.00 15.00 O HETATM 658 C SEP B 206 -9.225 -1.675 1.299 1.00 15.00 C HETATM 659 O SEP B 206 -10.429 -1.872 1.483 1.00 15.00 O HETATM 660 P SEP B 206 -10.393 2.006 -1.417 1.00 15.00 P HETATM 661 O1P SEP B 206 -11.379 2.541 -0.469 1.00 15.00 O HETATM 662 O2P SEP B 206 -10.018 3.033 -2.394 1.00 15.00 O HETATM 663 O3P SEP B 206 -10.942 0.835 -2.113 1.00 15.00 O HETATM 0 HB3 SEP B 206 -10.035 0.786 1.042 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.325 1.095 1.266 1.00 15.00 H new HETATM 0 HA SEP B 206 -7.674 -0.844 0.091 1.00 15.00 H new HETATM 0 H SEP B 206 -9.943 -0.363 -1.562 1.00 15.00 H new ATOM 668 N PRO B 207 -8.272 -2.270 2.043 1.00 15.00 N ATOM 669 CA PRO B 207 -8.551 -3.292 3.060 1.00 15.00 C ATOM 670 C PRO B 207 -9.669 -2.900 4.022 1.00 15.00 C ATOM 671 O PRO B 207 -10.561 -3.698 4.304 1.00 15.00 O ATOM 672 CB PRO B 207 -7.228 -3.439 3.823 1.00 15.00 C ATOM 673 CG PRO B 207 -6.317 -2.376 3.293 1.00 15.00 C ATOM 674 CD PRO B 207 -6.836 -1.994 1.940 1.00 15.00 C ATOM 0 HA PRO B 207 -8.895 -4.214 2.592 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -7.382 -3.320 4.895 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -6.799 -4.430 3.671 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -6.302 -1.513 3.959 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -5.293 -2.744 3.224 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -6.642 -0.945 1.716 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.369 -2.581 1.149 1.00 15.00 H new ATOM 682 N THR B 208 -9.618 -1.680 4.532 1.00 15.00 N ATOM 683 CA THR B 208 -10.644 -1.209 5.443 1.00 15.00 C ATOM 684 C THR B 208 -11.535 -0.204 4.726 1.00 15.00 C ATOM 685 O THR B 208 -11.294 1.003 4.771 1.00 15.00 O ATOM 686 CB THR B 208 -10.029 -0.567 6.702 1.00 15.00 C ATOM 687 OG1 THR B 208 -8.946 -1.377 7.186 1.00 15.00 O ATOM 688 CG2 THR B 208 -11.074 -0.410 7.796 1.00 15.00 C ATOM 0 H THR B 208 -8.882 -1.003 4.331 1.00 15.00 H new ATOM 0 HA THR B 208 -11.237 -2.065 5.764 1.00 15.00 H new ATOM 0 HB THR B 208 -9.655 0.421 6.433 1.00 15.00 H new ATOM 0 HG1 THR B 208 -8.559 -0.962 7.985 1.00 15.00 H new ATOM 0 HG21 THR B 208 -10.616 0.045 8.674 1.00 15.00 H new ATOM 0 HG22 THR B 208 -11.883 0.227 7.438 1.00 15.00 H new ATOM 0 HG23 THR B 208 -11.473 -1.389 8.061 1.00 15.00 H new ATOM 696 N SER B 209 -12.527 -0.717 4.022 1.00 15.00 N ATOM 697 CA SER B 209 -13.413 0.110 3.227 1.00 15.00 C ATOM 698 C SER B 209 -14.659 -0.693 2.872 1.00 15.00 C ATOM 699 O SER B 209 -15.772 -0.289 3.271 1.00 15.00 O ATOM 700 CB SER B 209 -12.685 0.584 1.959 1.00 15.00 C ATOM 701 OG SER B 209 -13.426 1.559 1.246 1.00 15.00 O ATOM 702 OXT SER B 209 -14.514 -1.759 2.236 1.00 15.00 O ATOM 0 H SER B 209 -12.740 -1.714 3.986 1.00 15.00 H new ATOM 0 HA SER B 209 -13.712 0.991 3.796 1.00 15.00 H new ATOM 0 HB2 SER B 209 -11.714 0.997 2.233 1.00 15.00 H new ATOM 0 HB3 SER B 209 -12.496 -0.271 1.310 1.00 15.00 H new ATOM 0 HG SER B 209 -12.842 2.002 0.595 1.00 15.00 H new TER 708 SER B 209