USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=17 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 : no HE2:sc= -0.275 K(o=-0.86,f=-1.5) USER MOD Set 1.2: B 209 SER OG : rot -104:sc= -0.583 USER MOD Set 2.1: A 192 HIS : no HE2:sc= -4.34! C(o=-4.3!,f=-11!) USER MOD Set 2.2: A 195 GLN : amide:sc= 0.052 K(o=-4.3,f=-3.4) USER MOD Set 3.1: A 191 ASN : amide:sc= -3.58! C(o=-3.6!,f=-4.1!) USER MOD Set 3.2: A 198 THR OG1 : rot -150:sc= -0.0117 USER MOD Single : A 179 MET CE :methyl -119:sc= -1.66 (180deg=-4.4!) USER MOD Single : A 181 LYS NZ :NH3+ 150:sc=-0.00722 (180deg=-0.155) USER MOD Single : A 182 THR OG1 : rot -57:sc= 0.365 USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 SER OG : rot -36:sc= 0.03 USER MOD Single : A 186 GLN : amide:sc= -0.579 K(o=-0.58,f=0) USER MOD Single : A 188 TYR OH : rot -57:sc= 0.0617 USER MOD Single : A 196 THR OG1 : rot 180:sc= 0 USER MOD Single : A 197 THR OG1 : rot 51:sc= 0.0965 USER MOD Single : A 200 GLN : amide:sc= -2.45! K(o=-2.5!,f=-1.5) USER MOD Single : A 204 LYS NZ :NH3+ -109:sc= 1.05 (180deg=-0.444) USER MOD Single : B 201 SER OG : rot -20:sc= 0.288 USER MOD Single : B 202 THR OG1 : rot 180:sc= 0 USER MOD Single : B 203 TYR OH : rot 180:sc= 0 USER MOD Single : B 208 THR OG1 : rot 97:sc= 0.529 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 16.523 5.814 -1.992 1.00 15.00 N ATOM 2 CA ASP A 170 15.346 5.076 -2.510 1.00 15.00 C ATOM 3 C ASP A 170 14.836 4.083 -1.471 1.00 15.00 C ATOM 4 O ASP A 170 13.767 3.497 -1.629 1.00 15.00 O ATOM 5 CB ASP A 170 15.707 4.324 -3.793 1.00 15.00 C ATOM 6 CG ASP A 170 16.344 5.217 -4.835 1.00 15.00 C ATOM 7 OD1 ASP A 170 15.644 6.078 -5.395 1.00 15.00 O1- ATOM 8 OD2 ASP A 170 17.556 5.063 -5.088 1.00 15.00 O ATOM 0 HA ASP A 170 14.563 5.802 -2.727 1.00 15.00 H new ATOM 0 HB2 ASP A 170 16.390 3.510 -3.552 1.00 15.00 H new ATOM 0 HB3 ASP A 170 14.807 3.872 -4.209 1.00 15.00 H new ATOM 15 N VAL A 171 15.612 3.896 -0.408 1.00 15.00 N ATOM 16 CA VAL A 171 15.323 2.873 0.595 1.00 15.00 C ATOM 17 C VAL A 171 14.085 3.159 1.492 1.00 15.00 C ATOM 18 O VAL A 171 13.476 2.207 1.967 1.00 15.00 O ATOM 19 CB VAL A 171 16.564 2.603 1.484 1.00 15.00 C ATOM 20 CG1 VAL A 171 16.897 3.807 2.353 1.00 15.00 C ATOM 21 CG2 VAL A 171 16.365 1.358 2.336 1.00 15.00 C ATOM 0 H VAL A 171 16.452 4.443 -0.217 1.00 15.00 H new ATOM 0 HA VAL A 171 15.070 1.986 0.015 1.00 15.00 H new ATOM 0 HB VAL A 171 17.411 2.428 0.821 1.00 15.00 H new ATOM 0 HG11 VAL A 171 17.772 3.584 2.964 1.00 15.00 H new ATOM 0 HG12 VAL A 171 17.108 4.667 1.718 1.00 15.00 H new ATOM 0 HG13 VAL A 171 16.050 4.033 3.001 1.00 15.00 H new ATOM 0 HG21 VAL A 171 17.250 1.192 2.950 1.00 15.00 H new ATOM 0 HG22 VAL A 171 15.497 1.493 2.981 1.00 15.00 H new ATOM 0 HG23 VAL A 171 16.205 0.496 1.689 1.00 15.00 H new ATOM 31 N PRO A 172 13.670 4.435 1.759 1.00 15.00 N ATOM 32 CA PRO A 172 12.531 4.711 2.662 1.00 15.00 C ATOM 33 C PRO A 172 11.206 4.069 2.224 1.00 15.00 C ATOM 34 O PRO A 172 10.224 4.091 2.972 1.00 15.00 O ATOM 35 CB PRO A 172 12.402 6.239 2.650 1.00 15.00 C ATOM 36 CG PRO A 172 13.138 6.678 1.434 1.00 15.00 C ATOM 37 CD PRO A 172 14.256 5.695 1.264 1.00 15.00 C ATOM 0 HA PRO A 172 12.724 4.284 3.646 1.00 15.00 H new ATOM 0 HB2 PRO A 172 11.357 6.547 2.611 1.00 15.00 H new ATOM 0 HB3 PRO A 172 12.830 6.678 3.551 1.00 15.00 H new ATOM 0 HG2 PRO A 172 12.485 6.684 0.561 1.00 15.00 H new ATOM 0 HG3 PRO A 172 13.521 7.691 1.552 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.567 5.614 0.222 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.137 5.983 1.838 1.00 15.00 H new ATOM 45 N LEU A 173 11.166 3.525 1.017 1.00 15.00 N ATOM 46 CA LEU A 173 9.970 2.859 0.526 1.00 15.00 C ATOM 47 C LEU A 173 10.362 1.612 -0.266 1.00 15.00 C ATOM 48 O LEU A 173 11.292 1.667 -1.072 1.00 15.00 O ATOM 49 CB LEU A 173 9.158 3.805 -0.362 1.00 15.00 C ATOM 50 CG LEU A 173 7.730 3.339 -0.666 1.00 15.00 C ATOM 51 CD1 LEU A 173 6.823 3.551 0.536 1.00 15.00 C ATOM 52 CD2 LEU A 173 7.175 4.059 -1.879 1.00 15.00 C ATOM 0 H LEU A 173 11.947 3.532 0.361 1.00 15.00 H new ATOM 0 HA LEU A 173 9.356 2.568 1.378 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.111 4.781 0.120 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.689 3.940 -1.304 1.00 15.00 H new ATOM 0 HG LEU A 173 7.766 2.272 -0.885 1.00 15.00 H new ATOM 0 HD11 LEU A 173 5.815 3.213 0.295 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.204 2.982 1.384 1.00 15.00 H new ATOM 0 HD13 LEU A 173 6.799 4.610 0.791 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.161 3.712 -2.076 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.161 5.132 -1.690 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.804 3.851 -2.745 1.00 15.00 H new ATOM 64 N PRO A 174 9.664 0.478 -0.049 1.00 15.00 N ATOM 65 CA PRO A 174 9.899 -0.759 -0.812 1.00 15.00 C ATOM 66 C PRO A 174 9.837 -0.513 -2.324 1.00 15.00 C ATOM 67 O PRO A 174 9.149 0.400 -2.788 1.00 15.00 O ATOM 68 CB PRO A 174 8.756 -1.679 -0.355 1.00 15.00 C ATOM 69 CG PRO A 174 8.360 -1.167 0.984 1.00 15.00 C ATOM 70 CD PRO A 174 8.599 0.312 0.956 1.00 15.00 C ATOM 0 HA PRO A 174 10.888 -1.180 -0.633 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.920 -1.646 -1.053 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.084 -2.717 -0.299 1.00 15.00 H new ATOM 0 HG2 PRO A 174 7.313 -1.388 1.191 1.00 15.00 H new ATOM 0 HG3 PRO A 174 8.947 -1.641 1.771 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.697 0.858 0.677 1.00 15.00 H new ATOM 0 HD3 PRO A 174 8.909 0.686 1.932 1.00 15.00 H new ATOM 78 N ALA A 175 10.535 -1.338 -3.092 1.00 15.00 N ATOM 79 CA ALA A 175 10.643 -1.129 -4.533 1.00 15.00 C ATOM 80 C ALA A 175 10.047 -2.290 -5.333 1.00 15.00 C ATOM 81 O ALA A 175 10.332 -2.449 -6.521 1.00 15.00 O ATOM 82 CB ALA A 175 12.100 -0.918 -4.910 1.00 15.00 C ATOM 0 H ALA A 175 11.034 -2.157 -2.745 1.00 15.00 H new ATOM 0 HA ALA A 175 10.065 -0.240 -4.785 1.00 15.00 H new ATOM 0 HB1 ALA A 175 12.179 -0.762 -5.986 1.00 15.00 H new ATOM 0 HB2 ALA A 175 12.488 -0.044 -4.387 1.00 15.00 H new ATOM 0 HB3 ALA A 175 12.680 -1.797 -4.627 1.00 15.00 H new ATOM 88 N GLY A 176 9.210 -3.090 -4.687 1.00 15.00 N ATOM 89 CA GLY A 176 8.601 -4.225 -5.361 1.00 15.00 C ATOM 90 C GLY A 176 7.173 -4.451 -4.927 1.00 15.00 C ATOM 91 O GLY A 176 6.832 -5.535 -4.460 1.00 15.00 O ATOM 0 H GLY A 176 8.941 -2.976 -3.710 1.00 15.00 H new ATOM 0 HA2 GLY A 176 8.629 -4.063 -6.438 1.00 15.00 H new ATOM 0 HA3 GLY A 176 9.186 -5.122 -5.158 1.00 15.00 H new ATOM 95 N TRP A 177 6.322 -3.442 -5.076 1.00 15.00 N ATOM 96 CA TRP A 177 4.983 -3.527 -4.514 1.00 15.00 C ATOM 97 C TRP A 177 4.032 -2.472 -5.126 1.00 15.00 C ATOM 98 O TRP A 177 4.400 -1.774 -6.071 1.00 15.00 O ATOM 99 CB TRP A 177 5.106 -3.398 -2.992 1.00 15.00 C ATOM 100 CG TRP A 177 5.476 -2.034 -2.527 1.00 15.00 C ATOM 101 CD1 TRP A 177 6.631 -1.362 -2.762 1.00 15.00 C ATOM 102 CD2 TRP A 177 4.684 -1.187 -1.720 1.00 15.00 C ATOM 103 NE1 TRP A 177 6.596 -0.142 -2.146 1.00 15.00 N ATOM 104 CE2 TRP A 177 5.408 -0.019 -1.497 1.00 15.00 C ATOM 105 CE3 TRP A 177 3.434 -1.315 -1.164 1.00 15.00 C ATOM 106 CZ2 TRP A 177 4.913 1.014 -0.740 1.00 15.00 C ATOM 107 CZ3 TRP A 177 2.928 -0.291 -0.414 1.00 15.00 C ATOM 108 CH2 TRP A 177 3.670 0.867 -0.204 1.00 15.00 C ATOM 0 H TRP A 177 6.530 -2.574 -5.570 1.00 15.00 H new ATOM 0 HA TRP A 177 4.533 -4.489 -4.760 1.00 15.00 H new ATOM 0 HB2 TRP A 177 4.157 -3.681 -2.536 1.00 15.00 H new ATOM 0 HB3 TRP A 177 5.854 -4.107 -2.637 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.457 -1.736 -3.349 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.337 0.558 -2.169 1.00 15.00 H new ATOM 0 HE3 TRP A 177 2.858 -2.215 -1.318 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 5.490 1.912 -0.575 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 1.943 -0.381 0.020 1.00 15.00 H new ATOM 0 HH2 TRP A 177 3.253 1.663 0.395 1.00 15.00 H new ATOM 119 N GLU A 178 2.809 -2.378 -4.588 1.00 15.00 N ATOM 120 CA GLU A 178 1.741 -1.575 -5.173 1.00 15.00 C ATOM 121 C GLU A 178 1.386 -0.386 -4.275 1.00 15.00 C ATOM 122 O GLU A 178 0.983 -0.572 -3.126 1.00 15.00 O ATOM 123 CB GLU A 178 0.492 -2.456 -5.339 1.00 15.00 C ATOM 124 CG GLU A 178 -0.563 -1.895 -6.275 1.00 15.00 C ATOM 125 CD GLU A 178 -1.429 -2.988 -6.860 1.00 15.00 C ATOM 126 OE1 GLU A 178 -2.174 -3.638 -6.099 1.00 15.00 O1- ATOM 127 OE2 GLU A 178 -1.330 -3.232 -8.080 1.00 15.00 O ATOM 0 H GLU A 178 2.537 -2.861 -3.732 1.00 15.00 H new ATOM 0 HA GLU A 178 2.083 -1.195 -6.136 1.00 15.00 H new ATOM 0 HB2 GLU A 178 0.801 -3.434 -5.707 1.00 15.00 H new ATOM 0 HB3 GLU A 178 0.042 -2.612 -4.359 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -1.189 -1.185 -5.734 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.079 -1.344 -7.081 1.00 15.00 H new ATOM 134 N MET A 179 1.520 0.826 -4.794 1.00 15.00 N ATOM 135 CA MET A 179 1.039 2.000 -4.075 1.00 15.00 C ATOM 136 C MET A 179 -0.401 2.266 -4.467 1.00 15.00 C ATOM 137 O MET A 179 -0.666 2.791 -5.550 1.00 15.00 O ATOM 138 CB MET A 179 1.863 3.255 -4.388 1.00 15.00 C ATOM 139 CG MET A 179 3.316 3.196 -3.963 1.00 15.00 C ATOM 140 SD MET A 179 3.567 3.672 -2.246 1.00 15.00 S ATOM 141 CE MET A 179 3.312 5.442 -2.351 1.00 15.00 C ATOM 0 H MET A 179 1.951 1.023 -5.697 1.00 15.00 H new ATOM 0 HA MET A 179 1.131 1.790 -3.009 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.822 3.438 -5.462 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.393 4.109 -3.901 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.691 2.184 -4.112 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.904 3.852 -4.606 1.00 15.00 H new ATOM 0 HE1 MET A 179 4.221 5.959 -2.044 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.069 5.714 -3.378 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.491 5.731 -1.695 1.00 15.00 H new ATOM 151 N ALA A 180 -1.336 1.882 -3.616 1.00 15.00 N ATOM 152 CA ALA A 180 -2.734 2.126 -3.902 1.00 15.00 C ATOM 153 C ALA A 180 -3.136 3.478 -3.337 1.00 15.00 C ATOM 154 O ALA A 180 -3.552 3.600 -2.182 1.00 15.00 O ATOM 155 CB ALA A 180 -3.601 1.009 -3.347 1.00 15.00 C ATOM 0 H ALA A 180 -1.154 1.406 -2.732 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.885 2.142 -4.981 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.647 1.214 -3.574 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.310 0.062 -3.802 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.469 0.949 -2.267 1.00 15.00 H new ATOM 161 N LYS A 181 -2.978 4.494 -4.162 1.00 15.00 N ATOM 162 CA LYS A 181 -3.204 5.863 -3.747 1.00 15.00 C ATOM 163 C LYS A 181 -4.449 6.420 -4.430 1.00 15.00 C ATOM 164 O LYS A 181 -4.422 6.740 -5.620 1.00 15.00 O ATOM 165 CB LYS A 181 -1.974 6.717 -4.092 1.00 15.00 C ATOM 166 CG LYS A 181 -0.678 6.236 -3.437 1.00 15.00 C ATOM 167 CD LYS A 181 0.519 7.100 -3.812 1.00 15.00 C ATOM 168 CE LYS A 181 0.240 8.590 -3.671 1.00 15.00 C ATOM 169 NZ LYS A 181 -0.137 9.208 -4.971 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.690 4.394 -5.135 1.00 15.00 H new ATOM 0 HA LYS A 181 -3.362 5.890 -2.669 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -1.841 6.724 -5.174 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -2.162 7.746 -3.787 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.799 6.239 -2.354 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.485 5.205 -3.734 1.00 15.00 H new ATOM 0 HD2 LYS A 181 1.366 6.833 -3.180 1.00 15.00 H new ATOM 0 HD3 LYS A 181 0.808 6.885 -4.841 1.00 15.00 H new ATOM 0 HE2 LYS A 181 -0.563 8.743 -2.950 1.00 15.00 H new ATOM 0 HE3 LYS A 181 1.124 9.089 -3.274 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 -0.778 10.009 -4.802 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 0.719 9.546 -5.456 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 -0.615 8.501 -5.566 1.00 15.00 H new ATOM 183 N THR A 182 -5.546 6.510 -3.686 1.00 15.00 N ATOM 184 CA THR A 182 -6.808 6.950 -4.260 1.00 15.00 C ATOM 185 C THR A 182 -6.959 8.465 -4.138 1.00 15.00 C ATOM 186 O THR A 182 -6.652 9.046 -3.088 1.00 15.00 O ATOM 187 CB THR A 182 -8.016 6.255 -3.593 1.00 15.00 C ATOM 188 OG1 THR A 182 -8.148 6.675 -2.230 1.00 15.00 O ATOM 189 CG2 THR A 182 -7.859 4.743 -3.641 1.00 15.00 C ATOM 0 H THR A 182 -5.585 6.286 -2.692 1.00 15.00 H new ATOM 0 HA THR A 182 -6.793 6.671 -5.314 1.00 15.00 H new ATOM 0 HB THR A 182 -8.912 6.539 -4.145 1.00 15.00 H new ATOM 0 HG1 THR A 182 -7.315 6.490 -1.749 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.720 4.273 -3.166 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.794 4.417 -4.679 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.951 4.455 -3.112 1.00 15.00 H new ATOM 197 N SER A 183 -7.442 9.094 -5.207 1.00 15.00 N ATOM 198 CA SER A 183 -7.601 10.545 -5.252 1.00 15.00 C ATOM 199 C SER A 183 -8.661 11.021 -4.261 1.00 15.00 C ATOM 200 O SER A 183 -8.762 12.214 -3.974 1.00 15.00 O ATOM 201 CB SER A 183 -7.960 10.986 -6.671 1.00 15.00 C ATOM 202 OG SER A 183 -7.030 10.474 -7.614 1.00 15.00 O ATOM 0 H SER A 183 -7.732 8.616 -6.060 1.00 15.00 H new ATOM 0 HA SER A 183 -6.653 11.000 -4.965 1.00 15.00 H new ATOM 0 HB2 SER A 183 -8.963 10.640 -6.920 1.00 15.00 H new ATOM 0 HB3 SER A 183 -7.975 12.075 -6.724 1.00 15.00 H new ATOM 0 HG SER A 183 -7.282 10.768 -8.514 1.00 15.00 H new ATOM 208 N SER A 184 -9.468 10.087 -3.758 1.00 15.00 N ATOM 209 CA SER A 184 -10.456 10.400 -2.734 1.00 15.00 C ATOM 210 C SER A 184 -9.763 10.799 -1.425 1.00 15.00 C ATOM 211 O SER A 184 -10.390 11.356 -0.524 1.00 15.00 O ATOM 212 CB SER A 184 -11.386 9.199 -2.502 1.00 15.00 C ATOM 213 OG SER A 184 -12.481 9.546 -1.672 1.00 15.00 O ATOM 0 H SER A 184 -9.454 9.108 -4.045 1.00 15.00 H new ATOM 0 HA SER A 184 -11.056 11.242 -3.079 1.00 15.00 H new ATOM 0 HB2 SER A 184 -11.755 8.832 -3.460 1.00 15.00 H new ATOM 0 HB3 SER A 184 -10.824 8.385 -2.044 1.00 15.00 H new ATOM 0 HG SER A 184 -12.184 10.182 -0.988 1.00 15.00 H new ATOM 219 N GLY A 185 -8.468 10.505 -1.336 1.00 15.00 N ATOM 220 CA GLY A 185 -7.700 10.880 -0.164 1.00 15.00 C ATOM 221 C GLY A 185 -7.283 9.692 0.681 1.00 15.00 C ATOM 222 O GLY A 185 -6.914 9.854 1.842 1.00 15.00 O ATOM 0 H GLY A 185 -7.938 10.014 -2.056 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -6.810 11.424 -0.480 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -8.291 11.563 0.447 1.00 15.00 H new ATOM 226 N GLN A 186 -7.315 8.494 0.109 1.00 15.00 N ATOM 227 CA GLN A 186 -6.956 7.299 0.860 1.00 15.00 C ATOM 228 C GLN A 186 -5.739 6.623 0.253 1.00 15.00 C ATOM 229 O GLN A 186 -5.795 6.064 -0.841 1.00 15.00 O ATOM 230 CB GLN A 186 -8.135 6.322 0.940 1.00 15.00 C ATOM 231 CG GLN A 186 -9.225 6.775 1.898 1.00 15.00 C ATOM 232 CD GLN A 186 -10.473 5.910 1.846 1.00 15.00 C ATOM 233 OE1 GLN A 186 -11.578 6.389 2.091 1.00 15.00 O ATOM 234 NE2 GLN A 186 -10.313 4.637 1.524 1.00 15.00 N ATOM 0 H GLN A 186 -7.583 8.326 -0.861 1.00 15.00 H new ATOM 0 HA GLN A 186 -6.704 7.607 1.875 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -8.563 6.198 -0.055 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -7.768 5.345 1.254 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -8.830 6.770 2.914 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -9.496 7.805 1.667 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -9.380 4.274 1.327 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -11.122 4.018 1.473 1.00 15.00 H new ATOM 243 N ARG A 187 -4.626 6.708 0.958 1.00 15.00 N ATOM 244 CA ARG A 187 -3.401 6.062 0.526 1.00 15.00 C ATOM 245 C ARG A 187 -3.169 4.784 1.324 1.00 15.00 C ATOM 246 O ARG A 187 -2.770 4.837 2.489 1.00 15.00 O ATOM 247 CB ARG A 187 -2.199 7.009 0.673 1.00 15.00 C ATOM 248 CG ARG A 187 -2.145 7.745 2.005 1.00 15.00 C ATOM 249 CD ARG A 187 -0.922 8.645 2.100 1.00 15.00 C ATOM 250 NE ARG A 187 0.314 7.878 2.248 1.00 15.00 N ATOM 251 CZ ARG A 187 1.534 8.406 2.159 1.00 15.00 C ATOM 252 NH1 ARG A 187 1.692 9.686 1.838 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 2.600 7.645 2.373 1.00 15.00 N ATOM 0 H ARG A 187 -4.545 7.221 1.836 1.00 15.00 H new ATOM 0 HA ARG A 187 -3.504 5.806 -0.528 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -1.281 6.435 0.550 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -2.227 7.742 -0.134 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -3.048 8.343 2.127 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -2.129 7.022 2.820 1.00 15.00 H new ATOM 0 HD2 ARG A 187 -0.858 9.265 1.206 1.00 15.00 H new ATOM 0 HD3 ARG A 187 -1.034 9.320 2.949 1.00 15.00 H new ATOM 0 HE ARG A 187 0.238 6.877 2.431 1.00 15.00 H new ATOM 0 HH11 ARG A 187 0.876 10.271 1.658 1.00 15.00 H new ATOM 0 HH12 ARG A 187 2.629 10.083 1.772 1.00 15.00 H new ATOM 0 HH21 ARG A 187 2.484 6.659 2.605 1.00 15.00 H new ATOM 0 HH22 ARG A 187 3.535 8.047 2.305 1.00 15.00 H new ATOM 267 N TYR A 188 -3.455 3.637 0.725 1.00 15.00 N ATOM 268 CA TYR A 188 -3.202 2.377 1.393 1.00 15.00 C ATOM 269 C TYR A 188 -2.131 1.593 0.658 1.00 15.00 C ATOM 270 O TYR A 188 -2.006 1.650 -0.564 1.00 15.00 O ATOM 271 CB TYR A 188 -4.482 1.559 1.599 1.00 15.00 C ATOM 272 CG TYR A 188 -5.346 1.359 0.379 1.00 15.00 C ATOM 273 CD1 TYR A 188 -6.255 2.333 -0.010 1.00 15.00 C ATOM 274 CD2 TYR A 188 -5.285 0.185 -0.358 1.00 15.00 C ATOM 275 CE1 TYR A 188 -7.074 2.146 -1.103 1.00 15.00 C ATOM 276 CE2 TYR A 188 -6.104 -0.012 -1.450 1.00 15.00 C ATOM 277 CZ TYR A 188 -6.996 0.971 -1.820 1.00 15.00 C ATOM 278 OH TYR A 188 -7.818 0.772 -2.902 1.00 15.00 O ATOM 0 H TYR A 188 -3.857 3.556 -0.209 1.00 15.00 H new ATOM 0 HA TYR A 188 -2.828 2.599 2.392 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -4.204 0.579 1.987 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -5.081 2.048 2.367 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -6.322 3.252 0.553 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.585 -0.586 -0.072 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -7.773 2.916 -1.396 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -6.047 -0.932 -2.012 1.00 15.00 H new ATOM 0 HH TYR A 188 -8.754 0.851 -2.621 1.00 15.00 H new ATOM 288 N PHE A 189 -1.384 0.847 1.431 1.00 15.00 N ATOM 289 CA PHE A 189 -0.107 0.325 1.014 1.00 15.00 C ATOM 290 C PHE A 189 -0.127 -1.197 0.819 1.00 15.00 C ATOM 291 O PHE A 189 -0.069 -1.956 1.774 1.00 15.00 O ATOM 292 CB PHE A 189 0.921 0.754 2.074 1.00 15.00 C ATOM 293 CG PHE A 189 1.539 2.101 1.816 1.00 15.00 C ATOM 294 CD1 PHE A 189 1.174 2.850 0.708 1.00 15.00 C ATOM 295 CD2 PHE A 189 2.495 2.612 2.679 1.00 15.00 C ATOM 296 CE1 PHE A 189 1.751 4.079 0.462 1.00 15.00 C ATOM 297 CE2 PHE A 189 3.078 3.841 2.441 1.00 15.00 C ATOM 298 CZ PHE A 189 2.705 4.577 1.331 1.00 15.00 C ATOM 0 H PHE A 189 -1.648 0.581 2.380 1.00 15.00 H new ATOM 0 HA PHE A 189 0.158 0.728 0.036 1.00 15.00 H new ATOM 0 HB2 PHE A 189 0.437 0.769 3.050 1.00 15.00 H new ATOM 0 HB3 PHE A 189 1.712 0.006 2.122 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.428 2.466 0.028 1.00 15.00 H new ATOM 0 HD2 PHE A 189 2.788 2.042 3.548 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.459 4.650 -0.407 1.00 15.00 H new ATOM 0 HE2 PHE A 189 3.824 4.227 3.120 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.158 5.539 1.143 1.00 15.00 H new ATOM 308 N LEU A 190 -0.243 -1.634 -0.430 1.00 15.00 N ATOM 309 CA LEU A 190 -0.154 -3.058 -0.767 1.00 15.00 C ATOM 310 C LEU A 190 1.257 -3.506 -1.084 1.00 15.00 C ATOM 311 O LEU A 190 1.723 -3.313 -2.200 1.00 15.00 O ATOM 312 CB LEU A 190 -1.012 -3.429 -1.971 1.00 15.00 C ATOM 313 CG LEU A 190 -2.438 -3.880 -1.698 1.00 15.00 C ATOM 314 CD1 LEU A 190 -2.557 -5.300 -2.234 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.781 -3.829 -0.213 1.00 15.00 C ATOM 0 H LEU A 190 -0.400 -1.023 -1.232 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.514 -3.562 0.130 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -1.052 -2.566 -2.635 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.504 -4.226 -2.514 1.00 15.00 H new ATOM 0 HG LEU A 190 -3.144 -3.210 -2.189 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -3.567 -5.671 -2.061 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -2.347 -5.304 -3.304 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -1.842 -5.943 -1.721 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -3.809 -4.160 -0.065 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.107 -4.484 0.339 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.673 -2.807 0.151 1.00 15.00 H new ATOM 327 N ASN A 191 1.930 -4.158 -0.154 1.00 15.00 N ATOM 328 CA ASN A 191 3.240 -4.685 -0.476 1.00 15.00 C ATOM 329 C ASN A 191 3.057 -6.091 -1.015 1.00 15.00 C ATOM 330 O ASN A 191 2.891 -7.039 -0.256 1.00 15.00 O ATOM 331 CB ASN A 191 4.180 -4.678 0.738 1.00 15.00 C ATOM 332 CG ASN A 191 4.509 -3.280 1.227 1.00 15.00 C ATOM 333 OD1 ASN A 191 5.521 -2.707 0.835 1.00 15.00 O ATOM 334 ND2 ASN A 191 3.673 -2.724 2.088 1.00 15.00 N ATOM 0 H ASN A 191 1.605 -4.331 0.797 1.00 15.00 H new ATOM 0 HA ASN A 191 3.711 -4.049 -1.225 1.00 15.00 H new ATOM 0 HB2 ASN A 191 3.720 -5.242 1.550 1.00 15.00 H new ATOM 0 HB3 ASN A 191 5.105 -5.192 0.477 1.00 15.00 H new ATOM 0 HD21 ASN A 191 3.860 -1.788 2.449 1.00 15.00 H new ATOM 0 HD22 ASN A 191 2.841 -3.231 2.391 1.00 15.00 H new ATOM 341 N HIS A 192 3.043 -6.201 -2.350 1.00 15.00 N ATOM 342 CA HIS A 192 2.645 -7.434 -3.046 1.00 15.00 C ATOM 343 C HIS A 192 3.648 -8.562 -2.870 1.00 15.00 C ATOM 344 O HIS A 192 3.475 -9.638 -3.437 1.00 15.00 O ATOM 345 CB HIS A 192 2.435 -7.180 -4.544 1.00 15.00 C ATOM 346 CG HIS A 192 1.035 -6.792 -4.916 1.00 15.00 C ATOM 347 ND1 HIS A 192 -0.074 -7.543 -4.590 1.00 15.00 N ATOM 348 CD2 HIS A 192 0.568 -5.725 -5.603 1.00 15.00 C ATOM 349 CE1 HIS A 192 -1.157 -6.956 -5.064 1.00 15.00 C ATOM 350 NE2 HIS A 192 -0.797 -5.849 -5.680 1.00 15.00 N ATOM 0 H HIS A 192 3.306 -5.441 -2.977 1.00 15.00 H new ATOM 0 HA HIS A 192 1.706 -7.744 -2.587 1.00 15.00 H new ATOM 0 HB2 HIS A 192 3.115 -6.391 -4.865 1.00 15.00 H new ATOM 0 HB3 HIS A 192 2.708 -8.080 -5.095 1.00 15.00 H new ATOM 0 HD1 HIS A 192 -0.060 -8.417 -4.064 1.00 15.00 H new ATOM 0 HD2 HIS A 192 1.161 -4.922 -6.016 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -2.168 -7.322 -4.964 1.00 15.00 H new ATOM 359 N ILE A 193 4.681 -8.333 -2.081 1.00 15.00 N ATOM 360 CA ILE A 193 5.632 -9.386 -1.783 1.00 15.00 C ATOM 361 C ILE A 193 5.158 -10.134 -0.543 1.00 15.00 C ATOM 362 O ILE A 193 5.306 -11.349 -0.430 1.00 15.00 O ATOM 363 CB ILE A 193 7.064 -8.841 -1.543 1.00 15.00 C ATOM 364 CG1 ILE A 193 7.195 -7.395 -2.045 1.00 15.00 C ATOM 365 CG2 ILE A 193 8.089 -9.731 -2.227 1.00 15.00 C ATOM 366 CD1 ILE A 193 7.103 -6.361 -0.943 1.00 15.00 C ATOM 0 H ILE A 193 4.882 -7.436 -1.639 1.00 15.00 H new ATOM 0 HA ILE A 193 5.681 -10.050 -2.646 1.00 15.00 H new ATOM 0 HB ILE A 193 7.253 -8.846 -0.469 1.00 15.00 H new ATOM 0 HG12 ILE A 193 8.150 -7.283 -2.559 1.00 15.00 H new ATOM 0 HG13 ILE A 193 6.413 -7.202 -2.779 1.00 15.00 H new ATOM 0 HG21 ILE A 193 9.089 -9.336 -2.050 1.00 15.00 H new ATOM 0 HG22 ILE A 193 8.021 -10.741 -1.823 1.00 15.00 H new ATOM 0 HG23 ILE A 193 7.893 -9.755 -3.299 1.00 15.00 H new ATOM 0 HD11 ILE A 193 7.204 -5.363 -1.371 1.00 15.00 H new ATOM 0 HD12 ILE A 193 6.138 -6.446 -0.444 1.00 15.00 H new ATOM 0 HD13 ILE A 193 7.901 -6.528 -0.220 1.00 15.00 H new ATOM 378 N ASP A 194 4.577 -9.384 0.384 1.00 15.00 N ATOM 379 CA ASP A 194 3.998 -9.964 1.589 1.00 15.00 C ATOM 380 C ASP A 194 2.474 -10.080 1.456 1.00 15.00 C ATOM 381 O ASP A 194 1.826 -10.777 2.238 1.00 15.00 O ATOM 382 CB ASP A 194 4.367 -9.106 2.806 1.00 15.00 C ATOM 383 CG ASP A 194 4.102 -9.804 4.126 1.00 15.00 C ATOM 384 OD1 ASP A 194 4.872 -10.722 4.478 1.00 15.00 O ATOM 385 OD2 ASP A 194 3.151 -9.418 4.831 1.00 15.00 O1- ATOM 0 H ASP A 194 4.494 -8.369 0.324 1.00 15.00 H new ATOM 0 HA ASP A 194 4.402 -10.967 1.726 1.00 15.00 H new ATOM 0 HB2 ASP A 194 5.422 -8.838 2.748 1.00 15.00 H new ATOM 0 HB3 ASP A 194 3.800 -8.176 2.773 1.00 15.00 H new ATOM 390 N GLN A 195 1.915 -9.375 0.457 1.00 15.00 N ATOM 391 CA GLN A 195 0.458 -9.274 0.268 1.00 15.00 C ATOM 392 C GLN A 195 -0.158 -8.649 1.516 1.00 15.00 C ATOM 393 O GLN A 195 -1.318 -8.890 1.855 1.00 15.00 O ATOM 394 CB GLN A 195 -0.143 -10.658 -0.002 1.00 15.00 C ATOM 395 CG GLN A 195 -1.423 -10.618 -0.822 1.00 15.00 C ATOM 396 CD GLN A 195 -1.177 -10.185 -2.256 1.00 15.00 C ATOM 397 OE1 GLN A 195 -1.183 -8.997 -2.569 1.00 15.00 O ATOM 398 NE2 GLN A 195 -0.960 -11.148 -3.137 1.00 15.00 N ATOM 0 H GLN A 195 2.457 -8.862 -0.238 1.00 15.00 H new ATOM 0 HA GLN A 195 0.241 -8.644 -0.595 1.00 15.00 H new ATOM 0 HB2 GLN A 195 0.594 -11.269 -0.524 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -0.347 -11.148 0.950 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -1.885 -11.605 -0.817 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -2.130 -9.933 -0.354 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -0.963 -12.123 -2.838 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -0.790 -10.915 -4.115 1.00 15.00 H new ATOM 407 N THR A 196 0.624 -7.792 2.157 1.00 15.00 N ATOM 408 CA THR A 196 0.247 -7.207 3.430 1.00 15.00 C ATOM 409 C THR A 196 -0.522 -5.907 3.229 1.00 15.00 C ATOM 410 O THR A 196 -0.230 -5.128 2.308 1.00 15.00 O ATOM 411 CB THR A 196 1.492 -6.949 4.310 1.00 15.00 C ATOM 412 OG1 THR A 196 1.105 -6.525 5.624 1.00 15.00 O ATOM 413 CG2 THR A 196 2.404 -5.896 3.692 1.00 15.00 C ATOM 0 H THR A 196 1.533 -7.486 1.809 1.00 15.00 H new ATOM 0 HA THR A 196 -0.401 -7.920 3.939 1.00 15.00 H new ATOM 0 HB THR A 196 2.039 -7.890 4.377 1.00 15.00 H new ATOM 0 HG1 THR A 196 1.906 -6.368 6.166 1.00 15.00 H new ATOM 0 HG21 THR A 196 3.269 -5.740 4.337 1.00 15.00 H new ATOM 0 HG22 THR A 196 2.739 -6.235 2.712 1.00 15.00 H new ATOM 0 HG23 THR A 196 1.857 -4.959 3.585 1.00 15.00 H new ATOM 421 N THR A 197 -1.514 -5.692 4.084 1.00 15.00 N ATOM 422 CA THR A 197 -2.329 -4.499 4.033 1.00 15.00 C ATOM 423 C THR A 197 -1.750 -3.409 4.937 1.00 15.00 C ATOM 424 O THR A 197 -2.063 -3.321 6.126 1.00 15.00 O ATOM 425 CB THR A 197 -3.779 -4.821 4.438 1.00 15.00 C ATOM 426 OG1 THR A 197 -3.781 -5.660 5.601 1.00 15.00 O ATOM 427 CG2 THR A 197 -4.518 -5.517 3.304 1.00 15.00 C ATOM 0 H THR A 197 -1.770 -6.341 4.828 1.00 15.00 H new ATOM 0 HA THR A 197 -2.329 -4.128 3.008 1.00 15.00 H new ATOM 0 HB THR A 197 -4.290 -3.884 4.660 1.00 15.00 H new ATOM 0 HG1 THR A 197 -3.212 -5.262 6.293 1.00 15.00 H new ATOM 0 HG21 THR A 197 -5.540 -5.734 3.615 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.535 -4.868 2.428 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.009 -6.448 3.056 1.00 15.00 H new ATOM 435 N THR A 198 -0.886 -2.604 4.357 1.00 15.00 N ATOM 436 CA THR A 198 -0.203 -1.533 5.061 1.00 15.00 C ATOM 437 C THR A 198 -1.016 -0.234 4.981 1.00 15.00 C ATOM 438 O THR A 198 -1.774 -0.038 4.037 1.00 15.00 O ATOM 439 CB THR A 198 1.211 -1.327 4.453 1.00 15.00 C ATOM 440 OG1 THR A 198 1.898 -2.584 4.423 1.00 15.00 O ATOM 441 CG2 THR A 198 2.025 -0.331 5.267 1.00 15.00 C ATOM 0 H THR A 198 -0.633 -2.673 3.371 1.00 15.00 H new ATOM 0 HA THR A 198 -0.102 -1.806 6.111 1.00 15.00 H new ATOM 0 HB THR A 198 1.095 -0.931 3.444 1.00 15.00 H new ATOM 0 HG1 THR A 198 2.862 -2.432 4.510 1.00 15.00 H new ATOM 0 HG21 THR A 198 3.009 -0.210 4.815 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.512 0.631 5.284 1.00 15.00 H new ATOM 0 HG23 THR A 198 2.137 -0.700 6.287 1.00 15.00 H new ATOM 449 N TRP A 199 -0.906 0.619 5.993 1.00 15.00 N ATOM 450 CA TRP A 199 -1.502 1.952 5.930 1.00 15.00 C ATOM 451 C TRP A 199 -0.446 3.029 6.160 1.00 15.00 C ATOM 452 O TRP A 199 -0.467 4.078 5.516 1.00 15.00 O ATOM 453 CB TRP A 199 -2.647 2.120 6.937 1.00 15.00 C ATOM 454 CG TRP A 199 -3.976 1.626 6.445 1.00 15.00 C ATOM 455 CD1 TRP A 199 -4.570 0.433 6.746 1.00 15.00 C ATOM 456 CD2 TRP A 199 -4.884 2.316 5.568 1.00 15.00 C ATOM 457 NE1 TRP A 199 -5.787 0.340 6.118 1.00 15.00 N ATOM 458 CE2 TRP A 199 -6.001 1.480 5.386 1.00 15.00 C ATOM 459 CE3 TRP A 199 -4.863 3.559 4.918 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -7.085 1.844 4.587 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -5.943 3.916 4.123 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.038 3.060 3.966 1.00 15.00 C ATOM 0 H TRP A 199 -0.413 0.415 6.863 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.918 2.066 4.929 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -2.391 1.588 7.853 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -2.737 3.175 7.195 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.144 -0.326 7.385 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.429 -0.450 6.185 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.022 4.226 5.034 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.933 1.187 4.463 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -5.938 4.870 3.617 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.864 3.367 3.341 1.00 15.00 H new ATOM 473 N GLN A 200 0.472 2.777 7.089 1.00 15.00 N ATOM 474 CA GLN A 200 1.528 3.739 7.395 1.00 15.00 C ATOM 475 C GLN A 200 2.884 3.053 7.480 1.00 15.00 C ATOM 476 O GLN A 200 3.142 2.301 8.419 1.00 15.00 O ATOM 477 CB GLN A 200 1.266 4.484 8.714 1.00 15.00 C ATOM 478 CG GLN A 200 0.049 5.398 8.698 1.00 15.00 C ATOM 479 CD GLN A 200 -1.249 4.675 8.999 1.00 15.00 C ATOM 480 OE1 GLN A 200 -2.312 5.059 8.513 1.00 15.00 O ATOM 481 NE2 GLN A 200 -1.175 3.629 9.810 1.00 15.00 N ATOM 0 H GLN A 200 0.507 1.920 7.641 1.00 15.00 H new ATOM 0 HA GLN A 200 1.531 4.462 6.579 1.00 15.00 H new ATOM 0 HB2 GLN A 200 1.142 3.751 9.511 1.00 15.00 H new ATOM 0 HB3 GLN A 200 2.146 5.078 8.961 1.00 15.00 H new ATOM 0 HG2 GLN A 200 0.191 6.194 9.429 1.00 15.00 H new ATOM 0 HG3 GLN A 200 -0.027 5.874 7.720 1.00 15.00 H new ATOM 0 HE21 GLN A 200 -0.274 3.343 10.192 1.00 15.00 H new ATOM 0 HE22 GLN A 200 -2.019 3.110 10.052 1.00 15.00 H new ATOM 490 N ASP A 201 3.725 3.317 6.480 1.00 15.00 N ATOM 491 CA ASP A 201 5.119 2.857 6.462 1.00 15.00 C ATOM 492 C ASP A 201 5.224 1.332 6.455 1.00 15.00 C ATOM 493 O ASP A 201 5.089 0.660 7.480 1.00 15.00 O ATOM 494 CB ASP A 201 5.899 3.462 7.633 1.00 15.00 C ATOM 495 CG ASP A 201 7.380 3.167 7.567 1.00 15.00 C ATOM 496 OD1 ASP A 201 8.109 3.897 6.856 1.00 15.00 O1- ATOM 497 OD2 ASP A 201 7.826 2.217 8.234 1.00 15.00 O ATOM 0 H ASP A 201 3.461 3.857 5.656 1.00 15.00 H new ATOM 0 HA ASP A 201 5.567 3.206 5.531 1.00 15.00 H new ATOM 0 HB2 ASP A 201 5.749 4.542 7.644 1.00 15.00 H new ATOM 0 HB3 ASP A 201 5.498 3.075 8.569 1.00 15.00 H new ATOM 502 N PRO A 202 5.451 0.782 5.256 1.00 15.00 N ATOM 503 CA PRO A 202 5.579 -0.668 5.004 1.00 15.00 C ATOM 504 C PRO A 202 6.699 -1.324 5.801 1.00 15.00 C ATOM 505 O PRO A 202 6.774 -2.548 5.896 1.00 15.00 O ATOM 506 CB PRO A 202 5.906 -0.724 3.509 1.00 15.00 C ATOM 507 CG PRO A 202 5.298 0.504 2.976 1.00 15.00 C ATOM 508 CD PRO A 202 5.571 1.552 4.014 1.00 15.00 C ATOM 0 HA PRO A 202 4.678 -1.205 5.299 1.00 15.00 H new ATOM 0 HB2 PRO A 202 6.982 -0.747 3.334 1.00 15.00 H new ATOM 0 HB3 PRO A 202 5.488 -1.615 3.040 1.00 15.00 H new ATOM 0 HG2 PRO A 202 5.735 0.776 2.015 1.00 15.00 H new ATOM 0 HG3 PRO A 202 4.227 0.377 2.815 1.00 15.00 H new ATOM 0 HD2 PRO A 202 6.562 1.992 3.900 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.852 2.370 3.969 1.00 15.00 H new ATOM 516 N ARG A 203 7.579 -0.506 6.348 1.00 15.00 N ATOM 517 CA ARG A 203 8.730 -1.011 7.068 1.00 15.00 C ATOM 518 C ARG A 203 8.349 -1.286 8.517 1.00 15.00 C ATOM 519 O ARG A 203 8.777 -2.275 9.109 1.00 15.00 O ATOM 520 CB ARG A 203 9.898 -0.019 7.003 1.00 15.00 C ATOM 521 CG ARG A 203 9.681 1.159 6.055 1.00 15.00 C ATOM 522 CD ARG A 203 9.732 0.766 4.580 1.00 15.00 C ATOM 523 NE ARG A 203 10.979 0.083 4.231 1.00 15.00 N ATOM 524 CZ ARG A 203 12.197 0.625 4.342 1.00 15.00 C ATOM 525 NH1 ARG A 203 12.347 1.882 4.748 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 13.268 -0.097 4.039 1.00 15.00 N ATOM 0 H ARG A 203 7.517 0.511 6.307 1.00 15.00 H new ATOM 0 HA ARG A 203 9.053 -1.940 6.598 1.00 15.00 H new ATOM 0 HB2 ARG A 203 10.085 0.368 8.005 1.00 15.00 H new ATOM 0 HB3 ARG A 203 10.796 -0.555 6.695 1.00 15.00 H new ATOM 0 HG2 ARG A 203 8.714 1.615 6.269 1.00 15.00 H new ATOM 0 HG3 ARG A 203 10.441 1.916 6.248 1.00 15.00 H new ATOM 0 HD2 ARG A 203 8.888 0.116 4.350 1.00 15.00 H new ATOM 0 HD3 ARG A 203 9.624 1.659 3.964 1.00 15.00 H new ATOM 0 HE ARG A 203 10.915 -0.872 3.879 1.00 15.00 H new ATOM 0 HH11 ARG A 203 11.528 2.445 4.979 1.00 15.00 H new ATOM 0 HH12 ARG A 203 13.281 2.284 4.829 1.00 15.00 H new ATOM 0 HH21 ARG A 203 13.161 -1.061 3.723 1.00 15.00 H new ATOM 0 HH22 ARG A 203 14.199 0.312 4.122 1.00 15.00 H new ATOM 540 N LYS A 204 7.538 -0.395 9.079 1.00 15.00 N ATOM 541 CA LYS A 204 7.029 -0.562 10.431 1.00 15.00 C ATOM 542 C LYS A 204 5.930 -1.619 10.465 1.00 15.00 C ATOM 543 O LYS A 204 5.761 -2.317 11.464 1.00 15.00 O ATOM 544 CB LYS A 204 6.476 0.764 10.959 1.00 15.00 C ATOM 545 CG LYS A 204 5.910 0.678 12.368 1.00 15.00 C ATOM 546 CD LYS A 204 5.038 1.881 12.695 1.00 15.00 C ATOM 547 CE LYS A 204 3.806 1.941 11.803 1.00 15.00 C ATOM 548 NZ LYS A 204 2.930 0.752 11.979 1.00 15.00 N1+ ATOM 0 H LYS A 204 7.219 0.455 8.613 1.00 15.00 H new ATOM 0 HA LYS A 204 7.854 -0.887 11.065 1.00 15.00 H new ATOM 0 HB2 LYS A 204 7.270 1.510 10.942 1.00 15.00 H new ATOM 0 HB3 LYS A 204 5.695 1.115 10.285 1.00 15.00 H new ATOM 0 HG2 LYS A 204 5.324 -0.235 12.470 1.00 15.00 H new ATOM 0 HG3 LYS A 204 6.728 0.614 13.086 1.00 15.00 H new ATOM 0 HD2 LYS A 204 4.729 1.834 13.739 1.00 15.00 H new ATOM 0 HD3 LYS A 204 5.619 2.795 12.575 1.00 15.00 H new ATOM 0 HE2 LYS A 204 3.240 2.845 12.028 1.00 15.00 H new ATOM 0 HE3 LYS A 204 4.117 2.011 10.761 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 2.987 0.150 11.133 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 3.242 0.211 12.810 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 1.947 1.062 12.118 1.00 15.00 H new ATOM 562 N ALA A 205 5.178 -1.699 9.369 1.00 15.00 N ATOM 563 CA ALA A 205 4.059 -2.632 9.244 1.00 15.00 C ATOM 564 C ALA A 205 2.994 -2.352 10.305 1.00 15.00 C ATOM 565 O ALA A 205 2.341 -1.290 10.218 1.00 15.00 O ATOM 566 CB ALA A 205 4.546 -4.073 9.326 1.00 15.00 C ATOM 567 OXT ALA A 205 2.814 -3.187 11.216 1.00 15.00 O ATOM 0 H ALA A 205 5.327 -1.119 8.543 1.00 15.00 H new ATOM 0 HA ALA A 205 3.603 -2.485 8.265 1.00 15.00 H new ATOM 0 HB1 ALA A 205 3.697 -4.750 9.231 1.00 15.00 H new ATOM 0 HB2 ALA A 205 5.255 -4.264 8.520 1.00 15.00 H new ATOM 0 HB3 ALA A 205 5.035 -4.238 10.286 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 -1.800 -3.816 -13.437 1.00 15.00 N ATOM 575 CA SER B 201 -3.221 -4.073 -13.743 1.00 15.00 C ATOM 576 C SER B 201 -3.980 -4.546 -12.507 1.00 15.00 C ATOM 577 O SER B 201 -5.175 -4.848 -12.578 1.00 15.00 O ATOM 578 CB SER B 201 -3.322 -5.109 -14.861 1.00 15.00 C ATOM 579 OG SER B 201 -2.449 -6.200 -14.625 1.00 15.00 O ATOM 0 HA SER B 201 -3.679 -3.139 -14.070 1.00 15.00 H new ATOM 0 HB2 SER B 201 -4.348 -5.470 -14.935 1.00 15.00 H new ATOM 0 HB3 SER B 201 -3.078 -4.643 -15.816 1.00 15.00 H new ATOM 0 HG SER B 201 -1.750 -5.929 -13.994 1.00 15.00 H new ATOM 587 N THR B 202 -3.294 -4.596 -11.371 1.00 15.00 N ATOM 588 CA THR B 202 -3.918 -5.010 -10.130 1.00 15.00 C ATOM 589 C THR B 202 -4.498 -3.797 -9.406 1.00 15.00 C ATOM 590 O THR B 202 -3.903 -2.720 -9.413 1.00 15.00 O ATOM 591 CB THR B 202 -2.905 -5.713 -9.208 1.00 15.00 C ATOM 592 OG1 THR B 202 -2.066 -6.582 -9.982 1.00 15.00 O ATOM 593 CG2 THR B 202 -3.615 -6.518 -8.128 1.00 15.00 C ATOM 0 H THR B 202 -2.306 -4.354 -11.288 1.00 15.00 H new ATOM 0 HA THR B 202 -4.716 -5.712 -10.374 1.00 15.00 H new ATOM 0 HB THR B 202 -2.297 -4.949 -8.724 1.00 15.00 H new ATOM 0 HG1 THR B 202 -1.422 -7.026 -9.392 1.00 15.00 H new ATOM 0 HG21 THR B 202 -2.876 -7.004 -7.491 1.00 15.00 H new ATOM 0 HG22 THR B 202 -4.232 -5.852 -7.525 1.00 15.00 H new ATOM 0 HG23 THR B 202 -4.246 -7.275 -8.594 1.00 15.00 H new ATOM 601 N TYR B 203 -5.673 -3.965 -8.824 1.00 15.00 N ATOM 602 CA TYR B 203 -6.278 -2.923 -8.013 1.00 15.00 C ATOM 603 C TYR B 203 -7.105 -3.551 -6.901 1.00 15.00 C ATOM 604 O TYR B 203 -8.148 -4.162 -7.157 1.00 15.00 O ATOM 605 CB TYR B 203 -7.146 -1.994 -8.871 1.00 15.00 C ATOM 606 CG TYR B 203 -7.834 -0.898 -8.083 1.00 15.00 C ATOM 607 CD1 TYR B 203 -7.097 0.057 -7.393 1.00 15.00 C ATOM 608 CD2 TYR B 203 -9.219 -0.827 -8.023 1.00 15.00 C ATOM 609 CE1 TYR B 203 -7.723 1.053 -6.670 1.00 15.00 C ATOM 610 CE2 TYR B 203 -9.852 0.165 -7.302 1.00 15.00 C ATOM 611 CZ TYR B 203 -9.101 1.101 -6.627 1.00 15.00 C ATOM 612 OH TYR B 203 -9.732 2.093 -5.910 1.00 15.00 O ATOM 0 H TYR B 203 -6.229 -4.817 -8.899 1.00 15.00 H new ATOM 0 HA TYR B 203 -5.484 -2.322 -7.570 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -6.523 -1.539 -9.641 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -7.902 -2.589 -9.383 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -6.018 0.020 -7.423 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -9.811 -1.561 -8.550 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -7.137 1.790 -6.141 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -10.931 0.207 -7.267 1.00 15.00 H new ATOM 0 HH TYR B 203 -10.703 1.983 -5.984 1.00 15.00 H new ATOM 622 N PRO B 204 -6.629 -3.444 -5.654 1.00 15.00 N ATOM 623 CA PRO B 204 -7.334 -3.980 -4.493 1.00 15.00 C ATOM 624 C PRO B 204 -8.418 -3.030 -3.987 1.00 15.00 C ATOM 625 O PRO B 204 -8.925 -2.189 -4.735 1.00 15.00 O ATOM 626 CB PRO B 204 -6.215 -4.112 -3.462 1.00 15.00 C ATOM 627 CG PRO B 204 -5.297 -2.980 -3.776 1.00 15.00 C ATOM 628 CD PRO B 204 -5.353 -2.795 -5.272 1.00 15.00 C ATOM 0 HA PRO B 204 -7.856 -4.912 -4.711 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -6.600 -4.043 -2.445 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -5.707 -5.073 -3.546 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -5.608 -2.072 -3.260 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -4.281 -3.201 -3.449 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -5.341 -1.740 -5.547 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -4.501 -3.262 -5.766 1.00 15.00 H new ATOM 636 N HIS B 205 -8.799 -3.196 -2.732 1.00 15.00 N ATOM 637 CA HIS B 205 -9.712 -2.271 -2.085 1.00 15.00 C ATOM 638 C HIS B 205 -9.135 -1.861 -0.743 1.00 15.00 C ATOM 639 O HIS B 205 -8.501 -2.673 -0.065 1.00 15.00 O ATOM 640 CB HIS B 205 -11.097 -2.898 -1.881 1.00 15.00 C ATOM 641 CG HIS B 205 -12.122 -1.909 -1.401 1.00 15.00 C ATOM 642 ND1 HIS B 205 -12.297 -1.579 -0.074 1.00 15.00 N ATOM 643 CD2 HIS B 205 -13.002 -1.148 -2.090 1.00 15.00 C ATOM 644 CE1 HIS B 205 -13.239 -0.660 0.028 1.00 15.00 C ATOM 645 NE2 HIS B 205 -13.685 -0.376 -1.182 1.00 15.00 N ATOM 0 H HIS B 205 -8.489 -3.966 -2.139 1.00 15.00 H new ATOM 0 HA HIS B 205 -9.831 -1.399 -2.728 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -11.434 -3.336 -2.821 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -11.019 -3.712 -1.160 1.00 15.00 H new ATOM 0 HD1 HIS B 205 -11.779 -1.982 0.707 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -13.143 -1.147 -3.161 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -13.587 -0.214 0.948 1.00 15.00 H new HETATM 654 N SEP B 206 -9.364 -0.613 -0.367 1.00 15.00 N HETATM 655 CA SEP B 206 -8.913 -0.093 0.908 1.00 15.00 C HETATM 656 CB SEP B 206 -9.417 1.346 1.081 1.00 15.00 C HETATM 657 OG SEP B 206 -10.735 1.502 0.576 1.00 15.00 O HETATM 658 C SEP B 206 -9.368 -0.998 2.059 1.00 15.00 C HETATM 659 O SEP B 206 -10.554 -1.313 2.190 1.00 15.00 O HETATM 660 P SEP B 206 -11.071 2.085 -0.908 1.00 15.00 P HETATM 661 O1P SEP B 206 -10.887 1.001 -1.877 1.00 15.00 O HETATM 662 O2P SEP B 206 -10.155 3.189 -1.212 1.00 15.00 O HETATM 663 O3P SEP B 206 -12.463 2.547 -0.933 1.00 15.00 O HETATM 0 HB3 SEP B 206 -9.397 1.615 2.137 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.745 2.032 0.565 1.00 15.00 H new HETATM 0 HA SEP B 206 -7.823 -0.080 0.927 1.00 15.00 H new HETATM 0 H SEP B 206 -9.928 -0.029 -0.985 1.00 15.00 H new ATOM 668 N PRO B 207 -8.410 -1.441 2.894 1.00 15.00 N ATOM 669 CA PRO B 207 -8.655 -2.402 3.979 1.00 15.00 C ATOM 670 C PRO B 207 -9.553 -1.848 5.083 1.00 15.00 C ATOM 671 O PRO B 207 -10.038 -2.595 5.935 1.00 15.00 O ATOM 672 CB PRO B 207 -7.253 -2.700 4.534 1.00 15.00 C ATOM 673 CG PRO B 207 -6.305 -2.197 3.498 1.00 15.00 C ATOM 674 CD PRO B 207 -6.998 -1.046 2.838 1.00 15.00 C ATOM 0 HA PRO B 207 -9.180 -3.282 3.609 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -7.094 -2.200 5.489 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -7.117 -3.768 4.707 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -5.364 -1.881 3.949 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -6.066 -2.977 2.775 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -6.819 -0.109 3.366 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.658 -0.904 1.812 1.00 15.00 H new ATOM 682 N THR B 208 -9.738 -0.540 5.092 1.00 15.00 N ATOM 683 CA THR B 208 -10.563 0.101 6.098 1.00 15.00 C ATOM 684 C THR B 208 -11.782 0.759 5.460 1.00 15.00 C ATOM 685 O THR B 208 -11.657 1.699 4.672 1.00 15.00 O ATOM 686 CB THR B 208 -9.756 1.147 6.893 1.00 15.00 C ATOM 687 OG1 THR B 208 -8.607 0.519 7.481 1.00 15.00 O ATOM 688 CG2 THR B 208 -10.605 1.785 7.986 1.00 15.00 C ATOM 0 H THR B 208 -9.327 0.100 4.412 1.00 15.00 H new ATOM 0 HA THR B 208 -10.902 -0.672 6.788 1.00 15.00 H new ATOM 0 HB THR B 208 -9.441 1.932 6.205 1.00 15.00 H new ATOM 0 HG1 THR B 208 -7.826 0.662 6.906 1.00 15.00 H new ATOM 0 HG21 THR B 208 -10.008 2.518 8.529 1.00 15.00 H new ATOM 0 HG22 THR B 208 -11.466 2.280 7.536 1.00 15.00 H new ATOM 0 HG23 THR B 208 -10.949 1.014 8.676 1.00 15.00 H new ATOM 696 N SER B 209 -12.951 0.227 5.775 1.00 15.00 N ATOM 697 CA SER B 209 -14.208 0.791 5.321 1.00 15.00 C ATOM 698 C SER B 209 -15.280 0.564 6.382 1.00 15.00 C ATOM 699 O SER B 209 -15.300 1.321 7.373 1.00 15.00 O ATOM 700 CB SER B 209 -14.630 0.160 3.991 1.00 15.00 C ATOM 701 OG SER B 209 -13.639 0.361 2.995 1.00 15.00 O ATOM 702 OXT SER B 209 -16.073 -0.389 6.242 1.00 15.00 O ATOM 0 H SER B 209 -13.054 -0.608 6.352 1.00 15.00 H new ATOM 0 HA SER B 209 -14.082 1.862 5.163 1.00 15.00 H new ATOM 0 HB2 SER B 209 -14.801 -0.908 4.129 1.00 15.00 H new ATOM 0 HB3 SER B 209 -15.574 0.594 3.662 1.00 15.00 H new ATOM 0 HG SER B 209 -13.933 1.063 2.378 1.00 15.00 H new TER 708 SER B 209