USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 347 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 Set 1.1: A 231 TYR OH : rot 180:sc= 0.058 USER MOD Set 1.2: A 235 ASN : amide:sc= -1.91! C(o=-1.8!,f=-1.4!) USER MOD Set 2.1: A 220 THR OG1 : rot 179:sc= -3.55! USER MOD Set 2.2: A 222 HIS :FLIP no HD1:sc= -6.52! C(o=-12!,f=-10!) USER MOD Single : A 199 SER OG : rot 29:sc= 0.452! USER MOD Single : A 206 ASN : amide:sc= -9.36! C(o=-9.4!,f=-11!) USER MOD Single : A 210 THR OG1 : rot 180:sc= 0 USER MOD Single : A 212 THR OG1 : rot 154:sc= -1.52! USER MOD Single : A 223 TYR OH : rot 180:sc= -0.446 USER MOD Single : A 226 ASN :FLIP amide:sc= -0.741! F(o=-1.5,f=-0.74!) USER MOD Single : A 232 HIS :FLIP no HE2:sc= -0.11 F(o=-1.4,f=-0.11) USER MOD Single : A 233 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 234 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 237 GLN : amide:sc= -0.426 X(o=-0.43,f=-0.43) USER MOD Single : A 238 ASN : amide:sc= -0.0243 X(o=-0.024,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 198 -0.154 -17.919 -9.873 1.00 1.00 N ATOM 2 CA GLY A 198 1.124 -17.336 -9.377 1.00 1.00 C ATOM 3 C GLY A 198 0.825 -16.188 -8.412 1.00 1.00 C ATOM 4 O GLY A 198 -0.150 -15.478 -8.559 1.00 1.00 O ATOM 0 HA2 GLY A 198 1.714 -18.102 -8.874 1.00 1.00 H new ATOM 0 HA3 GLY A 198 1.720 -16.974 -10.215 1.00 1.00 H new ATOM 10 N SER A 199 1.658 -15.998 -7.425 1.00 1.00 N ATOM 11 CA SER A 199 1.422 -14.895 -6.448 1.00 1.00 C ATOM 12 C SER A 199 -0.059 -14.832 -6.067 1.00 1.00 C ATOM 13 O SER A 199 -0.771 -13.926 -6.450 1.00 1.00 O ATOM 14 CB SER A 199 1.838 -13.621 -7.183 1.00 1.00 C ATOM 15 OG SER A 199 0.956 -13.398 -8.274 1.00 1.00 O ATOM 0 H SER A 199 2.492 -16.559 -7.252 1.00 1.00 H new ATOM 0 HA SER A 199 1.982 -15.036 -5.524 1.00 1.00 H new ATOM 0 HB2 SER A 199 1.814 -12.770 -6.502 1.00 1.00 H new ATOM 0 HB3 SER A 199 2.863 -13.713 -7.542 1.00 1.00 H new ATOM 0 HG SER A 199 0.075 -13.771 -8.064 1.00 1.00 H new ATOM 21 N GLU A 200 -0.529 -15.789 -5.315 1.00 1.00 N ATOM 22 CA GLU A 200 -1.963 -15.784 -4.910 1.00 1.00 C ATOM 23 C GLU A 200 -2.326 -14.450 -4.253 1.00 1.00 C ATOM 24 O GLU A 200 -2.936 -13.592 -4.860 1.00 1.00 O ATOM 25 CB GLU A 200 -2.095 -16.929 -3.906 1.00 1.00 C ATOM 26 CG GLU A 200 -3.453 -16.836 -3.208 1.00 1.00 C ATOM 27 CD GLU A 200 -3.783 -18.177 -2.554 1.00 1.00 C ATOM 28 OE1 GLU A 200 -2.967 -19.078 -2.649 1.00 1.00 O ATOM 29 OE2 GLU A 200 -4.850 -18.282 -1.970 1.00 1.00 O ATOM 0 H GLU A 200 0.018 -16.575 -4.963 1.00 1.00 H new ATOM 0 HA GLU A 200 -2.631 -15.909 -5.762 1.00 1.00 H new ATOM 0 HB2 GLU A 200 -2.000 -17.888 -4.416 1.00 1.00 H new ATOM 0 HB3 GLU A 200 -1.291 -16.878 -3.171 1.00 1.00 H new ATOM 0 HG2 GLU A 200 -3.434 -16.047 -2.456 1.00 1.00 H new ATOM 0 HG3 GLU A 200 -4.227 -16.571 -3.928 1.00 1.00 H new ATOM 36 N ALA A 201 -1.958 -14.275 -3.014 1.00 1.00 N ATOM 37 CA ALA A 201 -2.283 -13.000 -2.309 1.00 1.00 C ATOM 38 C ALA A 201 -1.869 -11.798 -3.162 1.00 1.00 C ATOM 39 O ALA A 201 -1.181 -11.934 -4.154 1.00 1.00 O ATOM 40 CB ALA A 201 -1.472 -13.046 -1.013 1.00 1.00 C ATOM 0 H ALA A 201 -1.446 -14.959 -2.458 1.00 1.00 H new ATOM 0 HA ALA A 201 -3.351 -12.896 -2.118 1.00 1.00 H new ATOM 0 HB1 ALA A 201 -1.657 -12.140 -0.436 1.00 1.00 H new ATOM 0 HB2 ALA A 201 -1.770 -13.916 -0.428 1.00 1.00 H new ATOM 0 HB3 ALA A 201 -0.410 -13.115 -1.250 1.00 1.00 H new ATOM 46 N ARG A 202 -2.282 -10.619 -2.780 1.00 1.00 N ATOM 47 CA ARG A 202 -1.915 -9.406 -3.567 1.00 1.00 C ATOM 48 C ARG A 202 -0.468 -9.000 -3.270 1.00 1.00 C ATOM 49 O ARG A 202 0.201 -9.601 -2.454 1.00 1.00 O ATOM 50 CB ARG A 202 -2.880 -8.320 -3.091 1.00 1.00 C ATOM 51 CG ARG A 202 -4.240 -8.513 -3.763 1.00 1.00 C ATOM 52 CD ARG A 202 -5.071 -9.515 -2.958 1.00 1.00 C ATOM 53 NE ARG A 202 -6.468 -9.324 -3.436 1.00 1.00 N ATOM 54 CZ ARG A 202 -7.379 -8.860 -2.624 1.00 1.00 C ATOM 55 NH1 ARG A 202 -7.089 -7.880 -1.811 1.00 1.00 N ATOM 56 NH2 ARG A 202 -8.578 -9.374 -2.627 1.00 1.00 N ATOM 0 H ARG A 202 -2.858 -10.443 -1.957 1.00 1.00 H new ATOM 0 HA ARG A 202 -1.985 -9.575 -4.642 1.00 1.00 H new ATOM 0 HB2 ARG A 202 -2.989 -8.365 -2.007 1.00 1.00 H new ATOM 0 HB3 ARG A 202 -2.481 -7.334 -3.331 1.00 1.00 H new ATOM 0 HG2 ARG A 202 -4.764 -7.559 -3.828 1.00 1.00 H new ATOM 0 HG3 ARG A 202 -4.105 -8.873 -4.783 1.00 1.00 H new ATOM 0 HD2 ARG A 202 -4.731 -10.537 -3.128 1.00 1.00 H new ATOM 0 HD3 ARG A 202 -4.990 -9.326 -1.888 1.00 1.00 H new ATOM 0 HE ARG A 202 -6.714 -9.556 -4.398 1.00 1.00 H new ATOM 0 HH11 ARG A 202 -6.152 -7.478 -1.811 1.00 1.00 H new ATOM 0 HH12 ARG A 202 -7.800 -7.517 -1.176 1.00 1.00 H new ATOM 0 HH21 ARG A 202 -8.804 -10.138 -3.264 1.00 1.00 H new ATOM 0 HH22 ARG A 202 -9.290 -9.012 -1.993 1.00 1.00 H new ATOM 70 N GLU A 203 0.016 -7.980 -3.926 1.00 1.00 N ATOM 71 CA GLU A 203 1.416 -7.527 -3.681 1.00 1.00 C ATOM 72 C GLU A 203 1.435 -6.021 -3.414 1.00 1.00 C ATOM 73 O GLU A 203 1.164 -5.224 -4.290 1.00 1.00 O ATOM 74 CB GLU A 203 2.172 -7.856 -4.969 1.00 1.00 C ATOM 75 CG GLU A 203 3.314 -8.824 -4.657 1.00 1.00 C ATOM 76 CD GLU A 203 4.635 -8.233 -5.151 1.00 1.00 C ATOM 77 OE1 GLU A 203 5.113 -7.297 -4.532 1.00 1.00 O ATOM 78 OE2 GLU A 203 5.148 -8.730 -6.142 1.00 1.00 O ATOM 0 H GLU A 203 -0.498 -7.440 -4.622 1.00 1.00 H new ATOM 0 HA GLU A 203 1.866 -8.012 -2.815 1.00 1.00 H new ATOM 0 HB2 GLU A 203 1.494 -8.300 -5.698 1.00 1.00 H new ATOM 0 HB3 GLU A 203 2.567 -6.943 -5.415 1.00 1.00 H new ATOM 0 HG2 GLU A 203 3.365 -9.009 -3.584 1.00 1.00 H new ATOM 0 HG3 GLU A 203 3.131 -9.785 -5.138 1.00 1.00 H new ATOM 85 N CYS A 204 1.746 -5.624 -2.211 1.00 1.00 N ATOM 86 CA CYS A 204 1.774 -4.173 -1.893 1.00 1.00 C ATOM 87 C CYS A 204 2.581 -3.408 -2.938 1.00 1.00 C ATOM 88 O CYS A 204 3.794 -3.486 -2.980 1.00 1.00 O ATOM 89 CB CYS A 204 2.452 -4.079 -0.529 1.00 1.00 C ATOM 90 SG CYS A 204 2.298 -2.390 0.095 1.00 1.00 S ATOM 0 H CYS A 204 1.982 -6.244 -1.436 1.00 1.00 H new ATOM 0 HA CYS A 204 0.774 -3.739 -1.888 1.00 1.00 H new ATOM 0 HB2 CYS A 204 1.993 -4.780 0.168 1.00 1.00 H new ATOM 0 HB3 CYS A 204 3.503 -4.354 -0.612 1.00 1.00 H new ATOM 95 N VAL A 205 1.921 -2.652 -3.767 1.00 1.00 N ATOM 96 CA VAL A 205 2.651 -1.863 -4.797 1.00 1.00 C ATOM 97 C VAL A 205 3.774 -1.055 -4.139 1.00 1.00 C ATOM 98 O VAL A 205 4.687 -0.593 -4.794 1.00 1.00 O ATOM 99 CB VAL A 205 1.595 -0.932 -5.392 1.00 1.00 C ATOM 100 CG1 VAL A 205 0.466 -1.765 -6.003 1.00 1.00 C ATOM 101 CG2 VAL A 205 1.024 -0.040 -4.287 1.00 1.00 C ATOM 0 H VAL A 205 0.907 -2.546 -3.777 1.00 1.00 H new ATOM 0 HA VAL A 205 3.116 -2.492 -5.556 1.00 1.00 H new ATOM 0 HB VAL A 205 2.051 -0.313 -6.165 1.00 1.00 H new ATOM 0 HG11 VAL A 205 -0.287 -1.101 -6.427 1.00 1.00 H new ATOM 0 HG12 VAL A 205 0.870 -2.405 -6.788 1.00 1.00 H new ATOM 0 HG13 VAL A 205 0.010 -2.383 -5.230 1.00 1.00 H new ATOM 0 HG21 VAL A 205 0.271 0.625 -4.709 1.00 1.00 H new ATOM 0 HG22 VAL A 205 0.568 -0.662 -3.516 1.00 1.00 H new ATOM 0 HG23 VAL A 205 1.826 0.553 -3.847 1.00 1.00 H new ATOM 111 N ASN A 206 3.705 -0.869 -2.845 1.00 1.00 N ATOM 112 CA ASN A 206 4.756 -0.077 -2.146 1.00 1.00 C ATOM 113 C ASN A 206 5.913 -0.970 -1.678 1.00 1.00 C ATOM 114 O ASN A 206 7.050 -0.759 -2.055 1.00 1.00 O ATOM 115 CB ASN A 206 4.045 0.544 -0.944 1.00 1.00 C ATOM 116 CG ASN A 206 3.438 1.887 -1.351 1.00 1.00 C ATOM 117 OD1 ASN A 206 3.195 2.736 -0.517 1.00 1.00 O ATOM 118 ND2 ASN A 206 3.180 2.117 -2.610 1.00 1.00 N ATOM 0 H ASN A 206 2.965 -1.232 -2.244 1.00 1.00 H new ATOM 0 HA ASN A 206 5.197 0.671 -2.805 1.00 1.00 H new ATOM 0 HB2 ASN A 206 3.265 -0.126 -0.583 1.00 1.00 H new ATOM 0 HB3 ASN A 206 4.749 0.684 -0.124 1.00 1.00 H new ATOM 0 HD21 ASN A 206 2.775 3.009 -2.893 1.00 1.00 H new ATOM 0 HD22 ASN A 206 3.384 1.404 -3.311 1.00 1.00 H new ATOM 125 N CYS A 207 5.658 -1.950 -0.847 1.00 1.00 N ATOM 126 CA CYS A 207 6.777 -2.801 -0.371 1.00 1.00 C ATOM 127 C CYS A 207 6.622 -4.253 -0.856 1.00 1.00 C ATOM 128 O CYS A 207 7.480 -5.083 -0.632 1.00 1.00 O ATOM 129 CB CYS A 207 6.728 -2.685 1.155 1.00 1.00 C ATOM 130 SG CYS A 207 5.364 -3.655 1.839 1.00 1.00 S ATOM 0 H CYS A 207 4.735 -2.191 -0.485 1.00 1.00 H new ATOM 0 HA CYS A 207 7.742 -2.480 -0.764 1.00 1.00 H new ATOM 0 HB2 CYS A 207 7.671 -3.029 1.579 1.00 1.00 H new ATOM 0 HB3 CYS A 207 6.613 -1.639 1.440 1.00 1.00 H new ATOM 135 N GLY A 208 5.552 -4.559 -1.545 1.00 1.00 N ATOM 136 CA GLY A 208 5.372 -5.947 -2.076 1.00 1.00 C ATOM 137 C GLY A 208 4.892 -6.891 -0.973 1.00 1.00 C ATOM 138 O GLY A 208 4.803 -8.088 -1.162 1.00 1.00 O ATOM 0 H GLY A 208 4.796 -3.910 -1.763 1.00 1.00 H new ATOM 0 HA2 GLY A 208 4.651 -5.938 -2.893 1.00 1.00 H new ATOM 0 HA3 GLY A 208 6.314 -6.309 -2.487 1.00 1.00 H new ATOM 142 N ALA A 209 4.577 -6.365 0.171 1.00 1.00 N ATOM 143 CA ALA A 209 4.097 -7.231 1.284 1.00 1.00 C ATOM 144 C ALA A 209 2.978 -8.147 0.790 1.00 1.00 C ATOM 145 O ALA A 209 1.981 -7.692 0.274 1.00 1.00 O ATOM 146 CB ALA A 209 3.563 -6.256 2.330 1.00 1.00 C ATOM 0 H ALA A 209 4.630 -5.370 0.388 1.00 1.00 H new ATOM 0 HA ALA A 209 4.883 -7.873 1.682 1.00 1.00 H new ATOM 0 HB1 ALA A 209 3.188 -6.813 3.188 1.00 1.00 H new ATOM 0 HB2 ALA A 209 4.365 -5.592 2.651 1.00 1.00 H new ATOM 0 HB3 ALA A 209 2.754 -5.666 1.898 1.00 1.00 H new ATOM 152 N THR A 210 3.133 -9.433 0.946 1.00 1.00 N ATOM 153 CA THR A 210 2.071 -10.371 0.485 1.00 1.00 C ATOM 154 C THR A 210 1.286 -10.910 1.685 1.00 1.00 C ATOM 155 O THR A 210 0.287 -11.582 1.535 1.00 1.00 O ATOM 156 CB THR A 210 2.821 -11.502 -0.220 1.00 1.00 C ATOM 157 OG1 THR A 210 3.878 -10.953 -0.996 1.00 1.00 O ATOM 158 CG2 THR A 210 1.859 -12.264 -1.131 1.00 1.00 C ATOM 0 H THR A 210 3.948 -9.874 1.372 1.00 1.00 H new ATOM 0 HA THR A 210 1.350 -9.889 -0.175 1.00 1.00 H new ATOM 0 HB THR A 210 3.231 -12.186 0.523 1.00 1.00 H new ATOM 0 HG1 THR A 210 4.362 -11.676 -1.448 1.00 1.00 H new ATOM 0 HG21 THR A 210 2.395 -13.070 -1.633 1.00 1.00 H new ATOM 0 HG22 THR A 210 1.048 -12.683 -0.535 1.00 1.00 H new ATOM 0 HG23 THR A 210 1.447 -11.583 -1.876 1.00 1.00 H new ATOM 166 N ALA A 211 1.733 -10.612 2.875 1.00 1.00 N ATOM 167 CA ALA A 211 1.015 -11.101 4.086 1.00 1.00 C ATOM 168 C ALA A 211 0.675 -9.922 5.004 1.00 1.00 C ATOM 169 O ALA A 211 1.468 -9.519 5.832 1.00 1.00 O ATOM 170 CB ALA A 211 1.996 -12.052 4.774 1.00 1.00 C ATOM 0 H ALA A 211 2.564 -10.051 3.061 1.00 1.00 H new ATOM 0 HA ALA A 211 0.076 -11.597 3.840 1.00 1.00 H new ATOM 0 HB1 ALA A 211 1.539 -12.455 5.678 1.00 1.00 H new ATOM 0 HB2 ALA A 211 2.245 -12.870 4.098 1.00 1.00 H new ATOM 0 HB3 ALA A 211 2.904 -11.510 5.038 1.00 1.00 H new ATOM 176 N THR A 212 -0.496 -9.364 4.861 1.00 1.00 N ATOM 177 CA THR A 212 -0.880 -8.209 5.721 1.00 1.00 C ATOM 178 C THR A 212 -2.338 -8.343 6.172 1.00 1.00 C ATOM 179 O THR A 212 -3.131 -8.996 5.523 1.00 1.00 O ATOM 180 CB THR A 212 -0.708 -6.982 4.827 1.00 1.00 C ATOM 181 OG1 THR A 212 -1.341 -5.864 5.429 1.00 1.00 O ATOM 182 CG2 THR A 212 -1.338 -7.254 3.460 1.00 1.00 C ATOM 0 H THR A 212 -1.203 -9.658 4.187 1.00 1.00 H new ATOM 0 HA THR A 212 -0.274 -8.147 6.625 1.00 1.00 H new ATOM 0 HB THR A 212 0.354 -6.771 4.700 1.00 1.00 H new ATOM 0 HG1 THR A 212 -0.910 -5.039 5.122 1.00 1.00 H new ATOM 0 HG21 THR A 212 -1.215 -6.379 2.822 1.00 1.00 H new ATOM 0 HG22 THR A 212 -0.848 -8.111 2.998 1.00 1.00 H new ATOM 0 HG23 THR A 212 -2.400 -7.466 3.584 1.00 1.00 H new ATOM 190 N PRO A 213 -2.641 -7.713 7.275 1.00 1.00 N ATOM 191 CA PRO A 213 -4.017 -7.755 7.827 1.00 1.00 C ATOM 192 C PRO A 213 -4.961 -6.896 6.980 1.00 1.00 C ATOM 193 O PRO A 213 -5.018 -5.691 7.127 1.00 1.00 O ATOM 194 CB PRO A 213 -3.860 -7.166 9.226 1.00 1.00 C ATOM 195 CG PRO A 213 -2.640 -6.304 9.148 1.00 1.00 C ATOM 196 CD PRO A 213 -1.737 -6.909 8.105 1.00 1.00 C ATOM 0 HA PRO A 213 -4.443 -8.758 7.836 1.00 1.00 H new ATOM 0 HB2 PRO A 213 -4.737 -6.584 9.510 1.00 1.00 H new ATOM 0 HB3 PRO A 213 -3.742 -7.950 9.974 1.00 1.00 H new ATOM 0 HG2 PRO A 213 -2.907 -5.282 8.880 1.00 1.00 H new ATOM 0 HG3 PRO A 213 -2.137 -6.260 10.114 1.00 1.00 H new ATOM 0 HD2 PRO A 213 -1.234 -6.140 7.518 1.00 1.00 H new ATOM 0 HD3 PRO A 213 -0.959 -7.523 8.558 1.00 1.00 H new ATOM 204 N LEU A 214 -5.705 -7.505 6.098 1.00 1.00 N ATOM 205 CA LEU A 214 -6.647 -6.724 5.247 1.00 1.00 C ATOM 206 C LEU A 214 -5.871 -5.796 4.307 1.00 1.00 C ATOM 207 O LEU A 214 -4.916 -5.156 4.699 1.00 1.00 O ATOM 208 CB LEU A 214 -7.486 -5.909 6.233 1.00 1.00 C ATOM 209 CG LEU A 214 -8.779 -5.459 5.553 1.00 1.00 C ATOM 210 CD1 LEU A 214 -9.970 -6.170 6.197 1.00 1.00 C ATOM 211 CD2 LEU A 214 -8.940 -3.946 5.718 1.00 1.00 C ATOM 0 H LEU A 214 -5.701 -8.511 5.930 1.00 1.00 H new ATOM 0 HA LEU A 214 -7.264 -7.366 4.618 1.00 1.00 H new ATOM 0 HB2 LEU A 214 -7.716 -6.509 7.114 1.00 1.00 H new ATOM 0 HB3 LEU A 214 -6.922 -5.042 6.576 1.00 1.00 H new ATOM 0 HG LEU A 214 -8.737 -5.709 4.493 1.00 1.00 H new ATOM 0 HD11 LEU A 214 -10.892 -5.849 5.712 1.00 1.00 H new ATOM 0 HD12 LEU A 214 -9.856 -7.248 6.082 1.00 1.00 H new ATOM 0 HD13 LEU A 214 -10.013 -5.921 7.257 1.00 1.00 H new ATOM 0 HD21 LEU A 214 -9.862 -3.623 5.234 1.00 1.00 H new ATOM 0 HD22 LEU A 214 -8.981 -3.698 6.779 1.00 1.00 H new ATOM 0 HD23 LEU A 214 -8.092 -3.438 5.259 1.00 1.00 H new ATOM 223 N TRP A 215 -6.279 -5.717 3.068 1.00 1.00 N ATOM 224 CA TRP A 215 -5.570 -4.829 2.103 1.00 1.00 C ATOM 225 C TRP A 215 -6.317 -3.500 1.959 1.00 1.00 C ATOM 226 O TRP A 215 -7.405 -3.329 2.473 1.00 1.00 O ATOM 227 CB TRP A 215 -5.598 -5.592 0.778 1.00 1.00 C ATOM 228 CG TRP A 215 -4.645 -6.742 0.831 1.00 1.00 C ATOM 229 CD1 TRP A 215 -4.900 -7.932 1.421 1.00 1.00 C ATOM 230 CD2 TRP A 215 -3.298 -6.836 0.281 1.00 1.00 C ATOM 231 NE1 TRP A 215 -3.795 -8.751 1.268 1.00 1.00 N ATOM 232 CE2 TRP A 215 -2.783 -8.122 0.572 1.00 1.00 C ATOM 233 CE3 TRP A 215 -2.482 -5.943 -0.437 1.00 1.00 C ATOM 234 CZ2 TRP A 215 -1.505 -8.507 0.167 1.00 1.00 C ATOM 235 CZ3 TRP A 215 -1.195 -6.327 -0.845 1.00 1.00 C ATOM 236 CH2 TRP A 215 -0.708 -7.605 -0.544 1.00 1.00 C ATOM 0 H TRP A 215 -7.073 -6.229 2.683 1.00 1.00 H new ATOM 0 HA TRP A 215 -4.556 -4.595 2.427 1.00 1.00 H new ATOM 0 HB2 TRP A 215 -6.607 -5.954 0.578 1.00 1.00 H new ATOM 0 HB3 TRP A 215 -5.331 -4.925 -0.041 1.00 1.00 H new ATOM 0 HD1 TRP A 215 -5.815 -8.199 1.928 1.00 1.00 H new ATOM 0 HE1 TRP A 215 -3.736 -9.704 1.626 1.00 1.00 H new ATOM 0 HE3 TRP A 215 -2.848 -4.955 -0.676 1.00 1.00 H new ATOM 0 HZ2 TRP A 215 -1.134 -9.494 0.401 1.00 1.00 H new ATOM 0 HZ3 TRP A 215 -0.577 -5.633 -1.394 1.00 1.00 H new ATOM 0 HH2 TRP A 215 0.283 -7.894 -0.861 1.00 1.00 H new ATOM 247 N ARG A 216 -5.746 -2.562 1.256 1.00 1.00 N ATOM 248 CA ARG A 216 -6.426 -1.247 1.069 1.00 1.00 C ATOM 249 C ARG A 216 -5.972 -0.609 -0.247 1.00 1.00 C ATOM 250 O ARG A 216 -4.806 -0.332 -0.441 1.00 1.00 O ATOM 251 CB ARG A 216 -5.995 -0.394 2.261 1.00 1.00 C ATOM 252 CG ARG A 216 -6.811 0.902 2.279 1.00 1.00 C ATOM 253 CD ARG A 216 -8.286 0.570 2.518 1.00 1.00 C ATOM 254 NE ARG A 216 -8.891 1.840 3.009 1.00 1.00 N ATOM 255 CZ ARG A 216 -10.062 2.216 2.573 1.00 1.00 C ATOM 256 NH1 ARG A 216 -10.388 2.023 1.324 1.00 1.00 N ATOM 257 NH2 ARG A 216 -10.907 2.786 3.388 1.00 1.00 N ATOM 0 H ARG A 216 -4.837 -2.648 0.802 1.00 1.00 H new ATOM 0 HA ARG A 216 -7.510 -1.345 1.021 1.00 1.00 H new ATOM 0 HB2 ARG A 216 -6.145 -0.944 3.190 1.00 1.00 H new ATOM 0 HB3 ARG A 216 -4.931 -0.166 2.194 1.00 1.00 H new ATOM 0 HG2 ARG A 216 -6.444 1.565 3.063 1.00 1.00 H new ATOM 0 HG3 ARG A 216 -6.694 1.431 1.333 1.00 1.00 H new ATOM 0 HD2 ARG A 216 -8.768 0.232 1.601 1.00 1.00 H new ATOM 0 HD3 ARG A 216 -8.397 -0.230 3.250 1.00 1.00 H new ATOM 0 HE ARG A 216 -8.390 2.415 3.686 1.00 1.00 H new ATOM 0 HH11 ARG A 216 -9.727 1.578 0.687 1.00 1.00 H new ATOM 0 HH12 ARG A 216 -11.304 2.317 0.985 1.00 1.00 H new ATOM 0 HH21 ARG A 216 -10.652 2.937 4.364 1.00 1.00 H new ATOM 0 HH22 ARG A 216 -11.823 3.081 3.049 1.00 1.00 H new ATOM 271 N ARG A 217 -6.884 -0.383 -1.152 1.00 1.00 N ATOM 272 CA ARG A 217 -6.502 0.226 -2.456 1.00 1.00 C ATOM 273 C ARG A 217 -6.587 1.752 -2.383 1.00 1.00 C ATOM 274 O ARG A 217 -7.202 2.311 -1.496 1.00 1.00 O ATOM 275 CB ARG A 217 -7.517 -0.321 -3.458 1.00 1.00 C ATOM 276 CG ARG A 217 -7.708 -1.824 -3.232 1.00 1.00 C ATOM 277 CD ARG A 217 -8.750 -2.361 -4.215 1.00 1.00 C ATOM 278 NE ARG A 217 -9.909 -1.435 -4.089 1.00 1.00 N ATOM 279 CZ ARG A 217 -10.988 -1.821 -3.465 1.00 1.00 C ATOM 280 NH1 ARG A 217 -11.605 -2.907 -3.840 1.00 1.00 N ATOM 281 NH2 ARG A 217 -11.451 -1.119 -2.466 1.00 1.00 N ATOM 0 H ARG A 217 -7.876 -0.594 -1.045 1.00 1.00 H new ATOM 0 HA ARG A 217 -5.477 -0.016 -2.737 1.00 1.00 H new ATOM 0 HB2 ARG A 217 -8.469 0.197 -3.345 1.00 1.00 H new ATOM 0 HB3 ARG A 217 -7.173 -0.137 -4.476 1.00 1.00 H new ATOM 0 HG2 ARG A 217 -6.761 -2.346 -3.369 1.00 1.00 H new ATOM 0 HG3 ARG A 217 -8.030 -2.010 -2.207 1.00 1.00 H new ATOM 0 HD2 ARG A 217 -8.363 -2.373 -5.234 1.00 1.00 H new ATOM 0 HD3 ARG A 217 -9.034 -3.385 -3.970 1.00 1.00 H new ATOM 0 HE ARG A 217 -9.860 -0.499 -4.491 1.00 1.00 H new ATOM 0 HH11 ARG A 217 -11.244 -3.455 -4.621 1.00 1.00 H new ATOM 0 HH12 ARG A 217 -12.448 -3.209 -3.352 1.00 1.00 H new ATOM 0 HH21 ARG A 217 -10.969 -0.269 -2.173 1.00 1.00 H new ATOM 0 HH22 ARG A 217 -12.294 -1.421 -1.978 1.00 1.00 H new ATOM 295 N ASP A 218 -5.968 2.427 -3.311 1.00 1.00 N ATOM 296 CA ASP A 218 -5.999 3.913 -3.309 1.00 1.00 C ATOM 297 C ASP A 218 -6.527 4.430 -4.652 1.00 1.00 C ATOM 298 O ASP A 218 -7.173 3.714 -5.392 1.00 1.00 O ATOM 299 CB ASP A 218 -4.540 4.327 -3.113 1.00 1.00 C ATOM 300 CG ASP A 218 -3.635 3.478 -4.010 1.00 1.00 C ATOM 301 OD1 ASP A 218 -4.076 3.116 -5.089 1.00 1.00 O ATOM 302 OD2 ASP A 218 -2.518 3.206 -3.604 1.00 1.00 O ATOM 0 H ASP A 218 -5.439 2.008 -4.076 1.00 1.00 H new ATOM 0 HA ASP A 218 -6.651 4.318 -2.535 1.00 1.00 H new ATOM 0 HB2 ASP A 218 -4.417 5.383 -3.352 1.00 1.00 H new ATOM 0 HB3 ASP A 218 -4.254 4.201 -2.069 1.00 1.00 H new ATOM 307 N ARG A 219 -6.256 5.665 -4.974 1.00 1.00 N ATOM 308 CA ARG A 219 -6.739 6.224 -6.269 1.00 1.00 C ATOM 309 C ARG A 219 -6.352 5.299 -7.425 1.00 1.00 C ATOM 310 O ARG A 219 -7.056 5.190 -8.409 1.00 1.00 O ATOM 311 CB ARG A 219 -6.022 7.565 -6.411 1.00 1.00 C ATOM 312 CG ARG A 219 -7.039 8.704 -6.323 1.00 1.00 C ATOM 313 CD ARG A 219 -7.257 9.084 -4.858 1.00 1.00 C ATOM 314 NE ARG A 219 -8.332 10.116 -4.884 1.00 1.00 N ATOM 315 CZ ARG A 219 -8.223 11.191 -4.154 1.00 1.00 C ATOM 316 NH1 ARG A 219 -7.423 12.153 -4.522 1.00 1.00 N ATOM 317 NH2 ARG A 219 -8.915 11.304 -3.052 1.00 1.00 N ATOM 0 H ARG A 219 -5.720 6.312 -4.396 1.00 1.00 H new ATOM 0 HA ARG A 219 -7.824 6.329 -6.290 1.00 1.00 H new ATOM 0 HB2 ARG A 219 -5.272 7.672 -5.627 1.00 1.00 H new ATOM 0 HB3 ARG A 219 -5.495 7.608 -7.364 1.00 1.00 H new ATOM 0 HG2 ARG A 219 -6.682 9.568 -6.884 1.00 1.00 H new ATOM 0 HG3 ARG A 219 -7.983 8.398 -6.774 1.00 1.00 H new ATOM 0 HD2 ARG A 219 -7.555 8.219 -4.266 1.00 1.00 H new ATOM 0 HD3 ARG A 219 -6.343 9.477 -4.412 1.00 1.00 H new ATOM 0 HE ARG A 219 -9.154 9.981 -5.473 1.00 1.00 H new ATOM 0 HH11 ARG A 219 -6.882 12.065 -5.382 1.00 1.00 H new ATOM 0 HH12 ARG A 219 -7.339 12.993 -3.950 1.00 1.00 H new ATOM 0 HH21 ARG A 219 -9.540 10.552 -2.763 1.00 1.00 H new ATOM 0 HH22 ARG A 219 -8.830 12.145 -2.480 1.00 1.00 H new ATOM 331 N THR A 220 -5.229 4.644 -7.319 1.00 1.00 N ATOM 332 CA THR A 220 -4.789 3.741 -8.417 1.00 1.00 C ATOM 333 C THR A 220 -5.327 2.323 -8.198 1.00 1.00 C ATOM 334 O THR A 220 -4.853 1.371 -8.788 1.00 1.00 O ATOM 335 CB THR A 220 -3.261 3.758 -8.347 1.00 1.00 C ATOM 336 OG1 THR A 220 -2.838 3.180 -7.120 1.00 1.00 O ATOM 337 CG2 THR A 220 -2.767 5.203 -8.431 1.00 1.00 C ATOM 0 H THR A 220 -4.598 4.696 -6.519 1.00 1.00 H new ATOM 0 HA THR A 220 -5.159 4.064 -9.390 1.00 1.00 H new ATOM 0 HB THR A 220 -2.849 3.184 -9.177 1.00 1.00 H new ATOM 0 HG1 THR A 220 -1.859 3.178 -7.080 1.00 1.00 H new ATOM 0 HG21 THR A 220 -1.678 5.219 -8.381 1.00 1.00 H new ATOM 0 HG22 THR A 220 -3.094 5.645 -9.372 1.00 1.00 H new ATOM 0 HG23 THR A 220 -3.176 5.776 -7.599 1.00 1.00 H new ATOM 345 N GLY A 221 -6.319 2.176 -7.364 1.00 1.00 N ATOM 346 CA GLY A 221 -6.894 0.823 -7.115 1.00 1.00 C ATOM 347 C GLY A 221 -5.778 -0.168 -6.772 1.00 1.00 C ATOM 348 O GLY A 221 -5.926 -1.362 -6.944 1.00 1.00 O ATOM 0 H GLY A 221 -6.757 2.935 -6.843 1.00 1.00 H new ATOM 0 HA2 GLY A 221 -7.613 0.870 -6.297 1.00 1.00 H new ATOM 0 HA3 GLY A 221 -7.436 0.482 -7.997 1.00 1.00 H new ATOM 352 N HIS A 222 -4.666 0.308 -6.284 1.00 1.00 N ATOM 353 CA HIS A 222 -3.555 -0.623 -5.930 1.00 1.00 C ATOM 354 C HIS A 222 -3.922 -1.419 -4.673 1.00 1.00 C ATOM 355 O HIS A 222 -5.061 -1.440 -4.256 1.00 1.00 O ATOM 356 CB HIS A 222 -2.345 0.276 -5.668 1.00 1.00 C ATOM 357 CG HIS A 222 -1.812 0.787 -6.977 1.00 1.00 C ATOM 358 ND1 HIS A 222 -0.768 1.627 -7.280 1.00 1.00 N flip ATOM 359 CD2 HIS A 222 -2.378 0.435 -8.192 1.00 1.00 C flip ATOM 360 CE1 HIS A 222 -0.685 1.794 -8.659 1.00 1.00 C flip ATOM 361 NE2 HIS A 222 -1.678 1.054 -9.161 1.00 1.00 N flip ATOM 0 H HIS A 222 -4.478 1.296 -6.115 1.00 1.00 H new ATOM 0 HA HIS A 222 -3.353 -1.347 -6.719 1.00 1.00 H new ATOM 0 HB2 HIS A 222 -2.630 1.111 -5.028 1.00 1.00 H new ATOM 0 HB3 HIS A 222 -1.571 -0.281 -5.140 1.00 1.00 H new ATOM 0 HD2 HIS A 222 -3.227 -0.217 -8.335 1.00 1.00 H new ATOM 0 HE1 HIS A 222 0.028 2.393 -9.206 1.00 1.00 H new ATOM 0 HE2 HIS A 222 -1.881 0.969 -10.157 1.00 1.00 H new ATOM 369 N TYR A 223 -2.971 -2.082 -4.071 1.00 1.00 N ATOM 370 CA TYR A 223 -3.276 -2.878 -2.853 1.00 1.00 C ATOM 371 C TYR A 223 -2.126 -2.770 -1.845 1.00 1.00 C ATOM 372 O TYR A 223 -1.316 -3.667 -1.724 1.00 1.00 O ATOM 373 CB TYR A 223 -3.397 -4.312 -3.357 1.00 1.00 C ATOM 374 CG TYR A 223 -4.807 -4.569 -3.834 1.00 1.00 C ATOM 375 CD1 TYR A 223 -5.817 -4.865 -2.913 1.00 1.00 C ATOM 376 CD2 TYR A 223 -5.102 -4.511 -5.202 1.00 1.00 C ATOM 377 CE1 TYR A 223 -7.123 -5.105 -3.357 1.00 1.00 C ATOM 378 CE2 TYR A 223 -6.406 -4.750 -5.647 1.00 1.00 C ATOM 379 CZ TYR A 223 -7.418 -5.048 -4.725 1.00 1.00 C ATOM 380 OH TYR A 223 -8.704 -5.283 -5.163 1.00 1.00 O ATOM 0 H TYR A 223 -1.997 -2.105 -4.372 1.00 1.00 H new ATOM 0 HA TYR A 223 -4.178 -2.534 -2.346 1.00 1.00 H new ATOM 0 HB2 TYR A 223 -2.691 -4.482 -4.170 1.00 1.00 H new ATOM 0 HB3 TYR A 223 -3.140 -5.010 -2.560 1.00 1.00 H new ATOM 0 HD1 TYR A 223 -5.589 -4.908 -1.858 1.00 1.00 H new ATOM 0 HD2 TYR A 223 -4.322 -4.282 -5.913 1.00 1.00 H new ATOM 0 HE1 TYR A 223 -7.902 -5.334 -2.645 1.00 1.00 H new ATOM 0 HE2 TYR A 223 -6.633 -4.705 -6.702 1.00 1.00 H new ATOM 0 HH TYR A 223 -8.737 -5.203 -6.139 1.00 1.00 H new ATOM 390 N LEU A 224 -2.043 -1.687 -1.120 1.00 1.00 N ATOM 391 CA LEU A 224 -0.936 -1.550 -0.130 1.00 1.00 C ATOM 392 C LEU A 224 -1.121 -2.550 1.017 1.00 1.00 C ATOM 393 O LEU A 224 -2.094 -3.275 1.069 1.00 1.00 O ATOM 394 CB LEU A 224 -1.022 -0.112 0.384 1.00 1.00 C ATOM 395 CG LEU A 224 0.261 0.632 0.016 1.00 1.00 C ATOM 396 CD1 LEU A 224 0.443 0.613 -1.502 1.00 1.00 C ATOM 397 CD2 LEU A 224 0.171 2.080 0.501 1.00 1.00 C ATOM 0 H LEU A 224 -2.687 -0.898 -1.169 1.00 1.00 H new ATOM 0 HA LEU A 224 0.037 -1.757 -0.575 1.00 1.00 H new ATOM 0 HB2 LEU A 224 -1.886 0.391 -0.051 1.00 1.00 H new ATOM 0 HB3 LEU A 224 -1.162 -0.107 1.465 1.00 1.00 H new ATOM 0 HG LEU A 224 1.112 0.144 0.491 1.00 1.00 H new ATOM 0 HD11 LEU A 224 1.358 1.144 -1.765 1.00 1.00 H new ATOM 0 HD12 LEU A 224 0.509 -0.419 -1.848 1.00 1.00 H new ATOM 0 HD13 LEU A 224 -0.409 1.101 -1.977 1.00 1.00 H new ATOM 0 HD21 LEU A 224 1.087 2.609 0.238 1.00 1.00 H new ATOM 0 HD22 LEU A 224 -0.680 2.570 0.028 1.00 1.00 H new ATOM 0 HD23 LEU A 224 0.042 2.094 1.583 1.00 1.00 H new ATOM 409 N CYS A 225 -0.190 -2.599 1.933 1.00 1.00 N ATOM 410 CA CYS A 225 -0.312 -3.559 3.067 1.00 1.00 C ATOM 411 C CYS A 225 -0.726 -2.834 4.354 1.00 1.00 C ATOM 412 O CYS A 225 -1.507 -3.342 5.134 1.00 1.00 O ATOM 413 CB CYS A 225 1.082 -4.179 3.215 1.00 1.00 C ATOM 414 SG CYS A 225 2.247 -2.930 3.816 1.00 1.00 S ATOM 0 H CYS A 225 0.647 -2.017 1.944 1.00 1.00 H new ATOM 0 HA CYS A 225 -1.076 -4.314 2.882 1.00 1.00 H new ATOM 0 HB2 CYS A 225 1.045 -5.019 3.909 1.00 1.00 H new ATOM 0 HB3 CYS A 225 1.419 -4.572 2.256 1.00 1.00 H new ATOM 419 N ASN A 226 -0.219 -1.649 4.585 1.00 1.00 N ATOM 420 CA ASN A 226 -0.596 -0.902 5.825 1.00 1.00 C ATOM 421 C ASN A 226 0.334 0.299 6.030 1.00 1.00 C ATOM 422 O ASN A 226 -0.002 1.419 5.699 1.00 1.00 O ATOM 423 CB ASN A 226 -0.433 -1.903 6.972 1.00 1.00 C ATOM 424 CG ASN A 226 -1.792 -2.160 7.625 1.00 1.00 C ATOM 425 OD1 ASN A 226 -1.875 -2.221 8.927 1.00 1.00 O flip ATOM 426 ND2 ASN A 226 -2.789 -2.306 6.948 1.00 1.00 N flip ATOM 0 H ASN A 226 0.438 -1.167 3.971 1.00 1.00 H new ATOM 0 HA ASN A 226 -1.613 -0.513 5.768 1.00 1.00 H new ATOM 0 HB2 ASN A 226 -0.016 -2.837 6.596 1.00 1.00 H new ATOM 0 HB3 ASN A 226 0.269 -1.515 7.710 1.00 1.00 H new ATOM 0 HD21 ASN A 226 -2.726 -2.259 5.931 1.00 1.00 H new ATOM 0 HD22 ASN A 226 -3.689 -2.476 7.396 1.00 1.00 H new ATOM 433 N ALA A 227 1.497 0.076 6.583 1.00 1.00 N ATOM 434 CA ALA A 227 2.443 1.207 6.816 1.00 1.00 C ATOM 435 C ALA A 227 2.675 1.986 5.520 1.00 1.00 C ATOM 436 O ALA A 227 3.015 3.152 5.537 1.00 1.00 O ATOM 437 CB ALA A 227 3.741 0.546 7.282 1.00 1.00 C ATOM 0 H ALA A 227 1.833 -0.839 6.883 1.00 1.00 H new ATOM 0 HA ALA A 227 2.059 1.919 7.547 1.00 1.00 H new ATOM 0 HB1 ALA A 227 4.491 1.313 7.475 1.00 1.00 H new ATOM 0 HB2 ALA A 227 3.554 -0.018 8.196 1.00 1.00 H new ATOM 0 HB3 ALA A 227 4.104 -0.129 6.507 1.00 1.00 H new ATOM 443 N CYS A 228 2.495 1.349 4.398 1.00 1.00 N ATOM 444 CA CYS A 228 2.704 2.050 3.101 1.00 1.00 C ATOM 445 C CYS A 228 1.540 3.004 2.819 1.00 1.00 C ATOM 446 O CYS A 228 1.654 3.920 2.028 1.00 1.00 O ATOM 447 CB CYS A 228 2.747 0.938 2.063 1.00 1.00 C ATOM 448 SG CYS A 228 4.210 -0.095 2.335 1.00 1.00 S ATOM 0 H CYS A 228 2.212 0.372 4.323 1.00 1.00 H new ATOM 0 HA CYS A 228 3.612 2.652 3.096 1.00 1.00 H new ATOM 0 HB2 CYS A 228 1.844 0.331 2.129 1.00 1.00 H new ATOM 0 HB3 CYS A 228 2.772 1.364 1.060 1.00 1.00 H new ATOM 453 N GLY A 229 0.420 2.796 3.457 1.00 1.00 N ATOM 454 CA GLY A 229 -0.751 3.687 3.222 1.00 1.00 C ATOM 455 C GLY A 229 -0.827 4.745 4.326 1.00 1.00 C ATOM 456 O GLY A 229 -1.383 5.810 4.140 1.00 1.00 O ATOM 0 H GLY A 229 0.266 2.047 4.131 1.00 1.00 H new ATOM 0 HA2 GLY A 229 -0.663 4.170 2.249 1.00 1.00 H new ATOM 0 HA3 GLY A 229 -1.669 3.100 3.205 1.00 1.00 H new ATOM 460 N LEU A 230 -0.276 4.460 5.475 1.00 1.00 N ATOM 461 CA LEU A 230 -0.320 5.450 6.591 1.00 1.00 C ATOM 462 C LEU A 230 -0.054 6.865 6.067 1.00 1.00 C ATOM 463 O LEU A 230 -0.751 7.802 6.402 1.00 1.00 O ATOM 464 CB LEU A 230 0.789 5.019 7.546 1.00 1.00 C ATOM 465 CG LEU A 230 0.290 5.121 8.988 1.00 1.00 C ATOM 466 CD1 LEU A 230 1.401 4.679 9.945 1.00 1.00 C ATOM 467 CD2 LEU A 230 -0.095 6.571 9.291 1.00 1.00 C ATOM 0 H LEU A 230 0.203 3.585 5.690 1.00 1.00 H new ATOM 0 HA LEU A 230 -1.295 5.473 7.077 1.00 1.00 H new ATOM 0 HB2 LEU A 230 1.094 3.996 7.327 1.00 1.00 H new ATOM 0 HB3 LEU A 230 1.667 5.650 7.409 1.00 1.00 H new ATOM 0 HG LEU A 230 -0.580 4.477 9.119 1.00 1.00 H new ATOM 0 HD11 LEU A 230 1.046 4.752 10.973 1.00 1.00 H new ATOM 0 HD12 LEU A 230 1.678 3.647 9.729 1.00 1.00 H new ATOM 0 HD13 LEU A 230 2.271 5.323 9.815 1.00 1.00 H new ATOM 0 HD21 LEU A 230 -0.451 6.646 10.319 1.00 1.00 H new ATOM 0 HD22 LEU A 230 0.776 7.213 9.161 1.00 1.00 H new ATOM 0 HD23 LEU A 230 -0.884 6.888 8.610 1.00 1.00 H new ATOM 479 N TYR A 231 0.950 7.026 5.251 1.00 1.00 N ATOM 480 CA TYR A 231 1.265 8.379 4.709 1.00 1.00 C ATOM 481 C TYR A 231 0.105 8.895 3.850 1.00 1.00 C ATOM 482 O TYR A 231 -0.258 10.054 3.912 1.00 1.00 O ATOM 483 CB TYR A 231 2.514 8.176 3.853 1.00 1.00 C ATOM 484 CG TYR A 231 3.160 9.512 3.576 1.00 1.00 C ATOM 485 CD1 TYR A 231 3.874 10.167 4.585 1.00 1.00 C ATOM 486 CD2 TYR A 231 3.042 10.096 2.309 1.00 1.00 C ATOM 487 CE1 TYR A 231 4.473 11.406 4.328 1.00 1.00 C ATOM 488 CE2 TYR A 231 3.641 11.335 2.051 1.00 1.00 C ATOM 489 CZ TYR A 231 4.356 11.990 3.060 1.00 1.00 C ATOM 490 OH TYR A 231 4.946 13.212 2.805 1.00 1.00 O ATOM 0 H TYR A 231 1.568 6.278 4.935 1.00 1.00 H new ATOM 0 HA TYR A 231 1.422 9.113 5.499 1.00 1.00 H new ATOM 0 HB2 TYR A 231 3.217 7.520 4.367 1.00 1.00 H new ATOM 0 HB3 TYR A 231 2.249 7.687 2.915 1.00 1.00 H new ATOM 0 HD1 TYR A 231 3.963 9.717 5.563 1.00 1.00 H new ATOM 0 HD2 TYR A 231 2.489 9.591 1.531 1.00 1.00 H new ATOM 0 HE1 TYR A 231 5.025 11.911 5.107 1.00 1.00 H new ATOM 0 HE2 TYR A 231 3.551 11.785 1.073 1.00 1.00 H new ATOM 0 HH TYR A 231 4.769 13.473 1.877 1.00 1.00 H new ATOM 500 N HIS A 232 -0.472 8.047 3.044 1.00 1.00 N ATOM 501 CA HIS A 232 -1.599 8.490 2.175 1.00 1.00 C ATOM 502 C HIS A 232 -2.814 8.888 3.022 1.00 1.00 C ATOM 503 O HIS A 232 -3.675 9.620 2.579 1.00 1.00 O ATOM 504 CB HIS A 232 -1.929 7.276 1.308 1.00 1.00 C ATOM 505 CG HIS A 232 -2.841 7.694 0.187 1.00 1.00 C ATOM 506 ND1 HIS A 232 -2.605 8.372 -0.983 1.00 1.00 N flip ATOM 507 CD2 HIS A 232 -4.198 7.411 0.194 1.00 1.00 C flip ATOM 508 CE1 HIS A 232 -3.795 8.510 -1.692 1.00 1.00 C flip ATOM 509 NE2 HIS A 232 -4.722 7.914 -0.938 1.00 1.00 N flip ATOM 0 H HIS A 232 -0.212 7.065 2.949 1.00 1.00 H new ATOM 0 HA HIS A 232 -1.334 9.363 1.579 1.00 1.00 H new ATOM 0 HB2 HIS A 232 -1.013 6.844 0.904 1.00 1.00 H new ATOM 0 HB3 HIS A 232 -2.407 6.504 1.911 1.00 1.00 H new ATOM 0 HD1 HIS A 232 -1.696 8.721 -1.287 1.00 1.00 H new ATOM 0 HD2 HIS A 232 -4.736 6.883 0.967 1.00 1.00 H new ATOM 0 HE1 HIS A 232 -3.938 8.995 -2.646 1.00 1.00 H new ATOM 517 N LYS A 233 -2.894 8.409 4.232 1.00 1.00 N ATOM 518 CA LYS A 233 -4.059 8.760 5.095 1.00 1.00 C ATOM 519 C LYS A 233 -3.873 10.145 5.722 1.00 1.00 C ATOM 520 O LYS A 233 -4.774 10.960 5.725 1.00 1.00 O ATOM 521 CB LYS A 233 -4.090 7.681 6.176 1.00 1.00 C ATOM 522 CG LYS A 233 -4.310 6.314 5.525 1.00 1.00 C ATOM 523 CD LYS A 233 -4.312 5.228 6.603 1.00 1.00 C ATOM 524 CE LYS A 233 -5.723 5.078 7.176 1.00 1.00 C ATOM 525 NZ LYS A 233 -5.638 3.911 8.098 1.00 1.00 N ATOM 0 H LYS A 233 -2.205 7.791 4.661 1.00 1.00 H new ATOM 0 HA LYS A 233 -4.989 8.799 4.527 1.00 1.00 H new ATOM 0 HB2 LYS A 233 -3.154 7.683 6.734 1.00 1.00 H new ATOM 0 HB3 LYS A 233 -4.887 7.889 6.890 1.00 1.00 H new ATOM 0 HG2 LYS A 233 -5.256 6.305 4.984 1.00 1.00 H new ATOM 0 HG3 LYS A 233 -3.524 6.116 4.796 1.00 1.00 H new ATOM 0 HD2 LYS A 233 -3.977 4.281 6.180 1.00 1.00 H new ATOM 0 HD3 LYS A 233 -3.612 5.488 7.397 1.00 1.00 H new ATOM 0 HE2 LYS A 233 -6.032 5.979 7.706 1.00 1.00 H new ATOM 0 HE3 LYS A 233 -6.454 4.906 6.386 1.00 1.00 H new ATOM 0 HZ1 LYS A 233 -6.568 3.743 8.532 1.00 1.00 H new ATOM 0 HZ2 LYS A 233 -5.348 3.067 7.564 1.00 1.00 H new ATOM 0 HZ3 LYS A 233 -4.939 4.107 8.843 1.00 1.00 H new ATOM 539 N MET A 234 -2.716 10.415 6.261 1.00 1.00 N ATOM 540 CA MET A 234 -2.484 11.745 6.898 1.00 1.00 C ATOM 541 C MET A 234 -2.094 12.786 5.847 1.00 1.00 C ATOM 542 O MET A 234 -2.777 13.770 5.648 1.00 1.00 O ATOM 543 CB MET A 234 -1.335 11.517 7.879 1.00 1.00 C ATOM 544 CG MET A 234 -1.847 10.734 9.089 1.00 1.00 C ATOM 545 SD MET A 234 -1.563 11.695 10.596 1.00 1.00 S ATOM 546 CE MET A 234 -3.112 11.273 11.431 1.00 1.00 C ATOM 0 H MET A 234 -1.922 9.775 6.289 1.00 1.00 H new ATOM 0 HA MET A 234 -3.378 12.123 7.393 1.00 1.00 H new ATOM 0 HB2 MET A 234 -0.529 10.968 7.391 1.00 1.00 H new ATOM 0 HB3 MET A 234 -0.921 12.473 8.199 1.00 1.00 H new ATOM 0 HG2 MET A 234 -2.910 10.523 8.975 1.00 1.00 H new ATOM 0 HG3 MET A 234 -1.336 9.773 9.156 1.00 1.00 H new ATOM 0 HE1 MET A 234 -3.149 11.769 12.401 1.00 1.00 H new ATOM 0 HE2 MET A 234 -3.955 11.602 10.823 1.00 1.00 H new ATOM 0 HE3 MET A 234 -3.167 10.194 11.573 1.00 1.00 H new ATOM 556 N ASN A 235 -0.995 12.578 5.182 1.00 1.00 N ATOM 557 CA ASN A 235 -0.550 13.558 4.149 1.00 1.00 C ATOM 558 C ASN A 235 -1.456 13.492 2.918 1.00 1.00 C ATOM 559 O ASN A 235 -1.758 14.495 2.303 1.00 1.00 O ATOM 560 CB ASN A 235 0.874 13.134 3.790 1.00 1.00 C ATOM 561 CG ASN A 235 1.842 13.645 4.857 1.00 1.00 C ATOM 562 OD1 ASN A 235 1.518 13.667 6.029 1.00 1.00 O ATOM 563 ND2 ASN A 235 3.026 14.060 4.501 1.00 1.00 N ATOM 0 H ASN A 235 -0.383 11.772 5.307 1.00 1.00 H new ATOM 0 HA ASN A 235 -0.593 14.584 4.513 1.00 1.00 H new ATOM 0 HB2 ASN A 235 0.935 12.048 3.719 1.00 1.00 H new ATOM 0 HB3 ASN A 235 1.148 13.533 2.814 1.00 1.00 H new ATOM 0 HD21 ASN A 235 3.679 14.403 5.205 1.00 1.00 H new ATOM 0 HD22 ASN A 235 3.299 14.042 3.518 1.00 1.00 H new ATOM 570 N GLY A 236 -1.890 12.319 2.554 1.00 1.00 N ATOM 571 CA GLY A 236 -2.770 12.188 1.367 1.00 1.00 C ATOM 572 C GLY A 236 -1.941 11.761 0.155 1.00 1.00 C ATOM 573 O GLY A 236 -2.447 11.167 -0.776 1.00 1.00 O ATOM 0 H GLY A 236 -1.671 11.444 3.031 1.00 1.00 H new ATOM 0 HA2 GLY A 236 -3.552 11.454 1.561 1.00 1.00 H new ATOM 0 HA3 GLY A 236 -3.267 13.137 1.164 1.00 1.00 H new ATOM 577 N GLN A 237 -0.670 12.056 0.160 1.00 1.00 N ATOM 578 CA GLN A 237 0.191 11.664 -0.993 1.00 1.00 C ATOM 579 C GLN A 237 0.519 10.171 -0.925 1.00 1.00 C ATOM 580 O GLN A 237 0.019 9.453 -0.082 1.00 1.00 O ATOM 581 CB GLN A 237 1.463 12.499 -0.839 1.00 1.00 C ATOM 582 CG GLN A 237 1.189 13.936 -1.287 1.00 1.00 C ATOM 583 CD GLN A 237 0.658 13.934 -2.721 1.00 1.00 C ATOM 584 OE1 GLN A 237 -0.461 14.337 -2.968 1.00 1.00 O ATOM 585 NE2 GLN A 237 1.420 13.492 -3.685 1.00 1.00 N ATOM 0 H GLN A 237 -0.190 12.551 0.912 1.00 1.00 H new ATOM 0 HA GLN A 237 -0.298 11.838 -1.951 1.00 1.00 H new ATOM 0 HB2 GLN A 237 1.794 12.488 0.199 1.00 1.00 H new ATOM 0 HB3 GLN A 237 2.268 12.068 -1.435 1.00 1.00 H new ATOM 0 HG2 GLN A 237 0.464 14.403 -0.621 1.00 1.00 H new ATOM 0 HG3 GLN A 237 2.103 14.527 -1.228 1.00 1.00 H new ATOM 0 HE21 GLN A 237 2.360 13.154 -3.478 1.00 1.00 H new ATOM 0 HE22 GLN A 237 1.076 13.485 -4.645 1.00 1.00 H new ATOM 594 N ASN A 238 1.356 9.695 -1.805 1.00 1.00 N ATOM 595 CA ASN A 238 1.715 8.247 -1.788 1.00 1.00 C ATOM 596 C ASN A 238 2.982 8.027 -0.954 1.00 1.00 C ATOM 597 O ASN A 238 3.674 8.962 -0.604 1.00 1.00 O ATOM 598 CB ASN A 238 1.964 7.883 -3.251 1.00 1.00 C ATOM 599 CG ASN A 238 0.625 7.644 -3.951 1.00 1.00 C ATOM 600 OD1 ASN A 238 -0.208 6.909 -3.461 1.00 1.00 O ATOM 601 ND2 ASN A 238 0.380 8.241 -5.086 1.00 1.00 N ATOM 0 H ASN A 238 1.807 10.245 -2.536 1.00 1.00 H new ATOM 0 HA ASN A 238 0.932 7.632 -1.344 1.00 1.00 H new ATOM 0 HB2 ASN A 238 2.509 8.685 -3.749 1.00 1.00 H new ATOM 0 HB3 ASN A 238 2.584 6.989 -3.314 1.00 1.00 H new ATOM 0 HD21 ASN A 238 -0.510 8.090 -5.560 1.00 1.00 H new ATOM 0 HD22 ASN A 238 1.079 8.859 -5.499 1.00 1.00 H new ATOM 608 N ARG A 239 3.288 6.800 -0.633 1.00 1.00 N ATOM 609 CA ARG A 239 4.510 6.524 0.177 1.00 1.00 C ATOM 610 C ARG A 239 5.616 5.946 -0.710 1.00 1.00 C ATOM 611 O ARG A 239 5.523 4.823 -1.166 1.00 1.00 O ATOM 612 CB ARG A 239 4.071 5.499 1.223 1.00 1.00 C ATOM 613 CG ARG A 239 5.247 5.173 2.144 1.00 1.00 C ATOM 614 CD ARG A 239 5.045 5.864 3.495 1.00 1.00 C ATOM 615 NE ARG A 239 5.872 5.083 4.455 1.00 1.00 N ATOM 616 CZ ARG A 239 6.082 5.541 5.660 1.00 1.00 C ATOM 617 NH1 ARG A 239 5.204 6.329 6.220 1.00 1.00 N ATOM 618 NH2 ARG A 239 7.166 5.209 6.305 1.00 1.00 N ATOM 0 H ARG A 239 2.746 5.977 -0.896 1.00 1.00 H new ATOM 0 HA ARG A 239 4.912 7.427 0.636 1.00 1.00 H new ATOM 0 HB2 ARG A 239 3.238 5.892 1.805 1.00 1.00 H new ATOM 0 HB3 ARG A 239 3.717 4.592 0.733 1.00 1.00 H new ATOM 0 HG2 ARG A 239 5.325 4.095 2.283 1.00 1.00 H new ATOM 0 HG3 ARG A 239 6.181 5.505 1.690 1.00 1.00 H new ATOM 0 HD2 ARG A 239 5.363 6.906 3.457 1.00 1.00 H new ATOM 0 HD3 ARG A 239 3.995 5.862 3.786 1.00 1.00 H new ATOM 0 HE ARG A 239 6.275 4.190 4.172 1.00 1.00 H new ATOM 0 HH11 ARG A 239 4.355 6.586 5.716 1.00 1.00 H new ATOM 0 HH12 ARG A 239 5.367 6.687 7.161 1.00 1.00 H new ATOM 0 HH21 ARG A 239 7.850 4.591 5.868 1.00 1.00 H new ATOM 0 HH22 ARG A 239 7.329 5.567 7.246 1.00 1.00 H new ATOM 632 N PRO A 240 6.630 6.738 -0.925 1.00 1.00 N ATOM 633 CA PRO A 240 7.771 6.303 -1.765 1.00 1.00 C ATOM 634 C PRO A 240 8.637 5.295 -1.005 1.00 1.00 C ATOM 635 O PRO A 240 8.233 4.748 0.000 1.00 1.00 O ATOM 636 CB PRO A 240 8.540 7.595 -2.024 1.00 1.00 C ATOM 637 CG PRO A 240 8.185 8.495 -0.882 1.00 1.00 C ATOM 638 CD PRO A 240 6.809 8.100 -0.411 1.00 1.00 C ATOM 0 HA PRO A 240 7.462 5.807 -2.685 1.00 1.00 H new ATOM 0 HB2 PRO A 240 9.614 7.413 -2.064 1.00 1.00 H new ATOM 0 HB3 PRO A 240 8.256 8.038 -2.978 1.00 1.00 H new ATOM 0 HG2 PRO A 240 8.911 8.396 -0.075 1.00 1.00 H new ATOM 0 HG3 PRO A 240 8.199 9.539 -1.197 1.00 1.00 H new ATOM 0 HD2 PRO A 240 6.737 8.128 0.676 1.00 1.00 H new ATOM 0 HD3 PRO A 240 6.046 8.775 -0.799 1.00 1.00 H new ATOM 646 N LEU A 241 9.829 5.048 -1.477 1.00 1.00 N ATOM 647 CA LEU A 241 10.721 4.083 -0.785 1.00 1.00 C ATOM 648 C LEU A 241 12.163 4.593 -0.798 1.00 1.00 C ATOM 649 O LEU A 241 12.503 5.502 -1.531 1.00 1.00 O ATOM 650 CB LEU A 241 10.602 2.784 -1.583 1.00 1.00 C ATOM 651 CG LEU A 241 9.129 2.486 -1.865 1.00 1.00 C ATOM 652 CD1 LEU A 241 9.021 1.302 -2.827 1.00 1.00 C ATOM 653 CD2 LEU A 241 8.420 2.142 -0.554 1.00 1.00 C ATOM 0 H LEU A 241 10.222 5.476 -2.315 1.00 1.00 H new ATOM 0 HA LEU A 241 10.444 3.943 0.260 1.00 1.00 H new ATOM 0 HB2 LEU A 241 11.152 2.870 -2.520 1.00 1.00 H new ATOM 0 HB3 LEU A 241 11.049 1.961 -1.026 1.00 1.00 H new ATOM 0 HG LEU A 241 8.661 3.362 -2.314 1.00 1.00 H new ATOM 0 HD11 LEU A 241 7.971 1.091 -3.027 1.00 1.00 H new ATOM 0 HD12 LEU A 241 9.527 1.545 -3.761 1.00 1.00 H new ATOM 0 HD13 LEU A 241 9.489 0.425 -2.379 1.00 1.00 H new ATOM 0 HD21 LEU A 241 7.370 1.929 -0.753 1.00 1.00 H new ATOM 0 HD22 LEU A 241 8.889 1.266 -0.106 1.00 1.00 H new ATOM 0 HD23 LEU A 241 8.495 2.985 0.133 1.00 1.00 H new ATOM 665 N ILE A 242 13.016 4.015 0.003 1.00 1.00 N ATOM 666 CA ILE A 242 14.430 4.465 0.039 1.00 1.00 C ATOM 667 C ILE A 242 15.261 3.680 -0.981 1.00 1.00 C ATOM 668 O ILE A 242 16.244 4.168 -1.501 1.00 1.00 O ATOM 669 CB ILE A 242 14.907 4.168 1.459 1.00 1.00 C ATOM 670 CG1 ILE A 242 14.021 4.916 2.459 1.00 1.00 C ATOM 671 CG2 ILE A 242 16.357 4.629 1.620 1.00 1.00 C ATOM 672 CD1 ILE A 242 13.776 4.035 3.686 1.00 1.00 C ATOM 0 H ILE A 242 12.790 3.247 0.636 1.00 1.00 H new ATOM 0 HA ILE A 242 14.532 5.521 -0.212 1.00 1.00 H new ATOM 0 HB ILE A 242 14.845 3.096 1.646 1.00 1.00 H new ATOM 0 HG12 ILE A 242 14.500 5.849 2.758 1.00 1.00 H new ATOM 0 HG13 ILE A 242 13.072 5.180 1.993 1.00 1.00 H new ATOM 0 HG21 ILE A 242 16.696 4.416 2.634 1.00 1.00 H new ATOM 0 HG22 ILE A 242 16.989 4.099 0.907 1.00 1.00 H new ATOM 0 HG23 ILE A 242 16.421 5.701 1.433 1.00 1.00 H new ATOM 0 HD11 ILE A 242 13.145 4.569 4.397 1.00 1.00 H new ATOM 0 HD12 ILE A 242 13.279 3.115 3.380 1.00 1.00 H new ATOM 0 HD13 ILE A 242 14.729 3.793 4.157 1.00 1.00 H new ATOM 684 N ARG A 243 14.872 2.468 -1.268 1.00 1.00 N ATOM 685 CA ARG A 243 15.641 1.652 -2.252 1.00 1.00 C ATOM 686 C ARG A 243 14.788 1.372 -3.492 1.00 1.00 C ATOM 687 O ARG A 243 13.740 1.984 -3.617 1.00 1.00 O ATOM 688 CB ARG A 243 15.964 0.353 -1.521 1.00 1.00 C ATOM 689 CG ARG A 243 17.482 0.191 -1.409 1.00 1.00 C ATOM 690 CD ARG A 243 17.809 -1.210 -0.888 1.00 1.00 C ATOM 691 NE ARG A 243 17.772 -2.086 -2.092 1.00 1.00 N ATOM 692 CZ ARG A 243 17.676 -3.381 -1.954 1.00 1.00 C ATOM 693 NH1 ARG A 243 18.349 -3.988 -1.014 1.00 1.00 N ATOM 694 NH2 ARG A 243 16.911 -4.066 -2.757 1.00 1.00 N ATOM 695 OXT ARG A 243 15.198 0.551 -4.295 1.00 0.00 O ATOM 0 H ARG A 243 14.056 2.007 -0.865 1.00 1.00 H new ATOM 0 HA ARG A 243 16.541 2.162 -2.596 1.00 1.00 H new ATOM 0 HB2 ARG A 243 15.515 0.361 -0.528 1.00 1.00 H new ATOM 0 HB3 ARG A 243 15.536 -0.494 -2.057 1.00 1.00 H new ATOM 0 HG2 ARG A 243 17.948 0.346 -2.382 1.00 1.00 H new ATOM 0 HG3 ARG A 243 17.890 0.945 -0.736 1.00 1.00 H new ATOM 0 HD2 ARG A 243 18.789 -1.235 -0.411 1.00 1.00 H new ATOM 0 HD3 ARG A 243 17.083 -1.533 -0.142 1.00 1.00 H new ATOM 0 HE ARG A 243 17.822 -1.675 -3.024 1.00 1.00 H new ATOM 0 HH11 ARG A 243 18.949 -3.451 -0.388 1.00 1.00 H new ATOM 0 HH12 ARG A 243 18.275 -4.999 -0.905 1.00 1.00 H new ATOM 0 HH21 ARG A 243 16.388 -3.590 -3.492 1.00 1.00 H new ATOM 0 HH22 ARG A 243 16.835 -5.078 -2.650 1.00 1.00 H new TER 709 ARG A 243 HETATM 710 ZN ZN A 244 3.535 -2.269 2.024 1.00 1.00 ZN