USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 210 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 141 CYS SG : rot 38:sc= 0.443 USER MOD Set 1.2: A 144 CYS SG : rot -46:sc= 0.426 USER MOD Set 1.3: A 157 HIS : no HD1:sc= -0.768 K(o=-0.95,f=-5.8!) USER MOD Set 1.4: A 161 HIS : no HD1:sc= -1.05 K(o=-0.95,f=-3) USER MOD Single : A 137 LYS NZ :NH3+ -145:sc= 0.678 (180deg=0.148) USER MOD Single : A 139 TYR OH : rot 180:sc= -0.674 USER MOD Single : A 140 GLN : amide:sc= 0.00131 X(o=0.0013,f=-0.0097) USER MOD Single : A 142 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 146 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 147 SER OG : rot 180:sc= -0.285 USER MOD Single : A 149 SER OG : rot 180:sc=-0.00173 USER MOD Single : A 150 GLN :FLIP amide:sc= 1.17 F(o=-0.44,f=1.2) USER MOD Single : A 153 SER OG : rot 174:sc= -0.525 USER MOD Single : A 162 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N GLU A 136 -9.605 8.237 8.677 1.00 0.00 N ATOM 67 CA GLU A 136 -9.544 6.782 8.604 1.00 0.00 C ATOM 68 C GLU A 136 -9.842 6.295 7.189 1.00 0.00 C ATOM 69 O GLU A 136 -10.365 7.041 6.360 1.00 0.00 O ATOM 70 CB GLU A 136 -10.534 6.158 9.589 1.00 0.00 C ATOM 71 CG GLU A 136 -10.016 6.099 11.017 1.00 0.00 C ATOM 72 CD GLU A 136 -9.106 4.911 11.258 1.00 0.00 C ATOM 73 OE1 GLU A 136 -8.773 4.209 10.280 1.00 0.00 O ATOM 74 OE2 GLU A 136 -8.725 4.683 12.426 1.00 0.00 O ATOM 0 HA GLU A 136 -8.533 6.473 8.871 1.00 0.00 H new ATOM 0 HB2 GLU A 136 -11.461 6.731 9.571 1.00 0.00 H new ATOM 0 HB3 GLU A 136 -10.776 5.148 9.257 1.00 0.00 H new ATOM 0 HG2 GLU A 136 -9.475 7.018 11.242 1.00 0.00 H new ATOM 0 HG3 GLU A 136 -10.861 6.050 11.704 1.00 0.00 H new ATOM 81 N LYS A 137 -9.506 5.039 6.918 1.00 0.00 N ATOM 82 CA LYS A 137 -9.738 4.450 5.605 1.00 0.00 C ATOM 83 C LYS A 137 -10.724 3.289 5.695 1.00 0.00 C ATOM 84 O LYS A 137 -10.891 2.666 6.743 1.00 0.00 O ATOM 85 CB LYS A 137 -8.418 3.965 5.000 1.00 0.00 C ATOM 86 CG LYS A 137 -7.500 5.093 4.561 1.00 0.00 C ATOM 87 CD LYS A 137 -6.454 4.607 3.572 1.00 0.00 C ATOM 88 CE LYS A 137 -5.473 5.712 3.211 1.00 0.00 C ATOM 89 NZ LYS A 137 -4.222 5.169 2.613 1.00 0.00 N ATOM 0 H LYS A 137 -9.071 4.408 7.591 1.00 0.00 H new ATOM 0 HA LYS A 137 -10.166 5.218 4.961 1.00 0.00 H new ATOM 0 HB2 LYS A 137 -7.897 3.348 5.732 1.00 0.00 H new ATOM 0 HB3 LYS A 137 -8.633 3.328 4.142 1.00 0.00 H new ATOM 0 HG2 LYS A 137 -8.091 5.888 4.106 1.00 0.00 H new ATOM 0 HG3 LYS A 137 -7.006 5.522 5.433 1.00 0.00 H new ATOM 0 HD2 LYS A 137 -5.912 3.763 3.999 1.00 0.00 H new ATOM 0 HD3 LYS A 137 -6.946 4.246 2.669 1.00 0.00 H new ATOM 0 HE2 LYS A 137 -5.943 6.400 2.508 1.00 0.00 H new ATOM 0 HE3 LYS A 137 -5.229 6.287 4.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 137 -3.414 5.752 2.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 137 -4.080 4.190 2.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 137 -4.298 5.185 1.576 1.00 0.00 H new ATOM 103 N PRO A 138 -11.392 2.991 4.571 1.00 0.00 N ATOM 104 CA PRO A 138 -12.371 1.902 4.498 1.00 0.00 C ATOM 105 C PRO A 138 -11.718 0.528 4.591 1.00 0.00 C ATOM 106 O PRO A 138 -12.394 -0.479 4.805 1.00 0.00 O ATOM 107 CB PRO A 138 -13.014 2.096 3.122 1.00 0.00 C ATOM 108 CG PRO A 138 -11.983 2.809 2.318 1.00 0.00 C ATOM 109 CD PRO A 138 -11.242 3.692 3.285 1.00 0.00 C ATOM 0 HA PRO A 138 -13.081 1.936 5.325 1.00 0.00 H new ATOM 0 HB2 PRO A 138 -13.277 1.140 2.670 1.00 0.00 H new ATOM 0 HB3 PRO A 138 -13.933 2.678 3.193 1.00 0.00 H new ATOM 0 HG2 PRO A 138 -11.306 2.103 1.837 1.00 0.00 H new ATOM 0 HG3 PRO A 138 -12.445 3.399 1.526 1.00 0.00 H new ATOM 0 HD2 PRO A 138 -10.194 3.801 3.007 1.00 0.00 H new ATOM 0 HD3 PRO A 138 -11.668 4.694 3.322 1.00 0.00 H new ATOM 117 N TYR A 139 -10.400 0.492 4.430 1.00 0.00 N ATOM 118 CA TYR A 139 -9.656 -0.760 4.495 1.00 0.00 C ATOM 119 C TYR A 139 -8.456 -0.633 5.429 1.00 0.00 C ATOM 120 O TYR A 139 -7.854 0.434 5.542 1.00 0.00 O ATOM 121 CB TYR A 139 -9.187 -1.172 3.098 1.00 0.00 C ATOM 122 CG TYR A 139 -10.290 -1.173 2.065 1.00 0.00 C ATOM 123 CD1 TYR A 139 -11.252 -2.175 2.048 1.00 0.00 C ATOM 124 CD2 TYR A 139 -10.371 -0.172 1.105 1.00 0.00 C ATOM 125 CE1 TYR A 139 -12.262 -2.181 1.105 1.00 0.00 C ATOM 126 CE2 TYR A 139 -11.378 -0.168 0.159 1.00 0.00 C ATOM 127 CZ TYR A 139 -12.321 -1.175 0.164 1.00 0.00 C ATOM 128 OH TYR A 139 -13.325 -1.175 -0.778 1.00 0.00 O ATOM 0 H TYR A 139 -9.825 1.316 4.254 1.00 0.00 H new ATOM 0 HA TYR A 139 -10.321 -1.528 4.889 1.00 0.00 H new ATOM 0 HB2 TYR A 139 -8.398 -0.493 2.774 1.00 0.00 H new ATOM 0 HB3 TYR A 139 -8.749 -2.169 3.150 1.00 0.00 H new ATOM 0 HD1 TYR A 139 -11.210 -2.963 2.785 1.00 0.00 H new ATOM 0 HD2 TYR A 139 -9.634 0.617 1.098 1.00 0.00 H new ATOM 0 HE1 TYR A 139 -13.001 -2.969 1.105 1.00 0.00 H new ATOM 0 HE2 TYR A 139 -11.427 0.618 -0.580 1.00 0.00 H new ATOM 0 HH TYR A 139 -13.223 -0.397 -1.365 1.00 0.00 H new ATOM 138 N GLN A 140 -8.116 -1.731 6.096 1.00 0.00 N ATOM 139 CA GLN A 140 -6.988 -1.744 7.021 1.00 0.00 C ATOM 140 C GLN A 140 -6.379 -3.138 7.118 1.00 0.00 C ATOM 141 O GLN A 140 -7.083 -4.120 7.355 1.00 0.00 O ATOM 142 CB GLN A 140 -7.433 -1.272 8.407 1.00 0.00 C ATOM 143 CG GLN A 140 -6.305 -1.226 9.425 1.00 0.00 C ATOM 144 CD GLN A 140 -6.745 -1.677 10.804 1.00 0.00 C ATOM 145 OE1 GLN A 140 -7.806 -1.285 11.289 1.00 0.00 O ATOM 146 NE2 GLN A 140 -5.929 -2.507 11.443 1.00 0.00 N ATOM 0 H GLN A 140 -8.605 -2.623 6.014 1.00 0.00 H new ATOM 0 HA GLN A 140 -6.229 -1.062 6.638 1.00 0.00 H new ATOM 0 HB2 GLN A 140 -7.873 -0.279 8.319 1.00 0.00 H new ATOM 0 HB3 GLN A 140 -8.216 -1.936 8.774 1.00 0.00 H new ATOM 0 HG2 GLN A 140 -5.486 -1.860 9.084 1.00 0.00 H new ATOM 0 HG3 GLN A 140 -5.917 -0.209 9.486 1.00 0.00 H new ATOM 0 HE21 GLN A 140 -5.059 -2.806 11.003 1.00 0.00 H new ATOM 0 HE22 GLN A 140 -6.172 -2.845 12.374 1.00 0.00 H new ATOM 155 N CYS A 141 -5.065 -3.219 6.933 1.00 0.00 N ATOM 156 CA CYS A 141 -4.360 -4.493 6.998 1.00 0.00 C ATOM 157 C CYS A 141 -4.356 -5.040 8.422 1.00 0.00 C ATOM 158 O CYS A 141 -4.149 -4.299 9.384 1.00 0.00 O ATOM 159 CB CYS A 141 -2.923 -4.330 6.498 1.00 0.00 C ATOM 160 SG CYS A 141 -2.051 -5.904 6.215 1.00 0.00 S ATOM 0 H CYS A 141 -4.467 -2.416 6.737 1.00 0.00 H new ATOM 0 HA CYS A 141 -4.883 -5.203 6.357 1.00 0.00 H new ATOM 0 HB2 CYS A 141 -2.936 -3.762 5.568 1.00 0.00 H new ATOM 0 HB3 CYS A 141 -2.362 -3.741 7.224 1.00 0.00 H new ATOM 0 HG CYS A 141 -2.875 -6.772 5.708 1.00 0.00 H new ATOM 165 N LYS A 142 -4.585 -6.342 8.550 1.00 0.00 N ATOM 166 CA LYS A 142 -4.607 -6.991 9.856 1.00 0.00 C ATOM 167 C LYS A 142 -3.327 -7.788 10.089 1.00 0.00 C ATOM 168 O LYS A 142 -3.322 -8.766 10.835 1.00 0.00 O ATOM 169 CB LYS A 142 -5.823 -7.913 9.970 1.00 0.00 C ATOM 170 CG LYS A 142 -5.796 -9.078 8.995 1.00 0.00 C ATOM 171 CD LYS A 142 -6.671 -8.810 7.782 1.00 0.00 C ATOM 172 CE LYS A 142 -6.558 -9.927 6.756 1.00 0.00 C ATOM 173 NZ LYS A 142 -7.372 -11.115 7.137 1.00 0.00 N ATOM 0 H LYS A 142 -4.758 -6.970 7.765 1.00 0.00 H new ATOM 0 HA LYS A 142 -4.675 -6.215 10.619 1.00 0.00 H new ATOM 0 HB2 LYS A 142 -5.880 -8.302 10.987 1.00 0.00 H new ATOM 0 HB3 LYS A 142 -6.728 -7.330 9.801 1.00 0.00 H new ATOM 0 HG2 LYS A 142 -4.771 -9.260 8.672 1.00 0.00 H new ATOM 0 HG3 LYS A 142 -6.137 -9.983 9.498 1.00 0.00 H new ATOM 0 HD2 LYS A 142 -7.710 -8.707 8.097 1.00 0.00 H new ATOM 0 HD3 LYS A 142 -6.381 -7.864 7.325 1.00 0.00 H new ATOM 0 HE2 LYS A 142 -6.884 -9.560 5.783 1.00 0.00 H new ATOM 0 HE3 LYS A 142 -5.513 -10.221 6.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 142 -7.268 -11.854 6.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 142 -7.044 -11.481 8.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 142 -8.373 -10.841 7.211 1.00 0.00 H new ATOM 187 N GLU A 143 -2.245 -7.362 9.446 1.00 0.00 N ATOM 188 CA GLU A 143 -0.960 -8.037 9.584 1.00 0.00 C ATOM 189 C GLU A 143 0.104 -7.079 10.113 1.00 0.00 C ATOM 190 O GLU A 143 0.995 -7.476 10.864 1.00 0.00 O ATOM 191 CB GLU A 143 -0.515 -8.617 8.240 1.00 0.00 C ATOM 192 CG GLU A 143 -1.615 -9.370 7.509 1.00 0.00 C ATOM 193 CD GLU A 143 -2.231 -10.468 8.354 1.00 0.00 C ATOM 194 OE1 GLU A 143 -1.595 -10.878 9.348 1.00 0.00 O ATOM 195 OE2 GLU A 143 -3.347 -10.917 8.022 1.00 0.00 O ATOM 0 H GLU A 143 -2.232 -6.553 8.825 1.00 0.00 H new ATOM 0 HA GLU A 143 -1.082 -8.850 10.300 1.00 0.00 H new ATOM 0 HB2 GLU A 143 -0.156 -7.807 7.605 1.00 0.00 H new ATOM 0 HB3 GLU A 143 0.327 -9.289 8.405 1.00 0.00 H new ATOM 0 HG2 GLU A 143 -2.393 -8.668 7.209 1.00 0.00 H new ATOM 0 HG3 GLU A 143 -1.208 -9.804 6.596 1.00 0.00 H new ATOM 202 N CYS A 144 0.004 -5.815 9.715 1.00 0.00 N ATOM 203 CA CYS A 144 0.956 -4.799 10.147 1.00 0.00 C ATOM 204 C CYS A 144 0.232 -3.575 10.700 1.00 0.00 C ATOM 205 O CYS A 144 0.678 -2.962 11.669 1.00 0.00 O ATOM 206 CB CYS A 144 1.858 -4.388 8.982 1.00 0.00 C ATOM 207 SG CYS A 144 0.955 -3.827 7.503 1.00 0.00 S ATOM 0 H CYS A 144 -0.727 -5.470 9.093 1.00 0.00 H new ATOM 0 HA CYS A 144 1.570 -5.226 10.940 1.00 0.00 H new ATOM 0 HB2 CYS A 144 2.521 -3.589 9.314 1.00 0.00 H new ATOM 0 HB3 CYS A 144 2.489 -5.234 8.710 1.00 0.00 H new ATOM 0 HG CYS A 144 -0.009 -4.659 7.241 1.00 0.00 H new ATOM 212 N GLY A 145 -0.889 -3.225 10.076 1.00 0.00 N ATOM 213 CA GLY A 145 -1.657 -2.076 10.519 1.00 0.00 C ATOM 214 C GLY A 145 -1.792 -1.018 9.442 1.00 0.00 C ATOM 215 O GLY A 145 -2.110 0.136 9.731 1.00 0.00 O ATOM 0 H GLY A 145 -1.279 -3.717 9.272 1.00 0.00 H new ATOM 0 HA2 GLY A 145 -2.649 -2.404 10.828 1.00 0.00 H new ATOM 0 HA3 GLY A 145 -1.178 -1.639 11.395 1.00 0.00 H new ATOM 219 N LYS A 146 -1.548 -1.410 8.196 1.00 0.00 N ATOM 220 CA LYS A 146 -1.643 -0.488 7.071 1.00 0.00 C ATOM 221 C LYS A 146 -3.100 -0.165 6.754 1.00 0.00 C ATOM 222 O LYS A 146 -4.015 -0.715 7.367 1.00 0.00 O ATOM 223 CB LYS A 146 -0.962 -1.085 5.837 1.00 0.00 C ATOM 224 CG LYS A 146 0.309 -0.358 5.433 1.00 0.00 C ATOM 225 CD LYS A 146 0.383 -0.161 3.928 1.00 0.00 C ATOM 226 CE LYS A 146 0.987 1.189 3.572 1.00 0.00 C ATOM 227 NZ LYS A 146 2.396 1.060 3.106 1.00 0.00 N ATOM 0 H LYS A 146 -1.283 -2.361 7.940 1.00 0.00 H new ATOM 0 HA LYS A 146 -1.136 0.436 7.347 1.00 0.00 H new ATOM 0 HB2 LYS A 146 -0.726 -2.131 6.033 1.00 0.00 H new ATOM 0 HB3 LYS A 146 -1.662 -1.067 5.002 1.00 0.00 H new ATOM 0 HG2 LYS A 146 0.349 0.611 5.930 1.00 0.00 H new ATOM 0 HG3 LYS A 146 1.177 -0.925 5.770 1.00 0.00 H new ATOM 0 HD2 LYS A 146 0.981 -0.957 3.485 1.00 0.00 H new ATOM 0 HD3 LYS A 146 -0.617 -0.238 3.500 1.00 0.00 H new ATOM 0 HE2 LYS A 146 0.388 1.661 2.793 1.00 0.00 H new ATOM 0 HE3 LYS A 146 0.951 1.844 4.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 146 2.772 2.001 2.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 146 2.973 0.633 3.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 146 2.428 0.455 2.260 1.00 0.00 H new ATOM 241 N SER A 147 -3.307 0.730 5.793 1.00 0.00 N ATOM 242 CA SER A 147 -4.653 1.128 5.397 1.00 0.00 C ATOM 243 C SER A 147 -4.674 1.602 3.947 1.00 0.00 C ATOM 244 O SER A 147 -3.799 2.352 3.514 1.00 0.00 O ATOM 245 CB SER A 147 -5.171 2.236 6.315 1.00 0.00 C ATOM 246 OG SER A 147 -4.597 3.487 5.978 1.00 0.00 O ATOM 0 H SER A 147 -2.560 1.193 5.275 1.00 0.00 H new ATOM 0 HA SER A 147 -5.304 0.258 5.487 1.00 0.00 H new ATOM 0 HB2 SER A 147 -6.257 2.298 6.239 1.00 0.00 H new ATOM 0 HB3 SER A 147 -4.938 1.993 7.352 1.00 0.00 H new ATOM 0 HG SER A 147 -4.945 4.179 6.578 1.00 0.00 H new ATOM 252 N PHE A 148 -5.680 1.159 3.200 1.00 0.00 N ATOM 253 CA PHE A 148 -5.816 1.536 1.798 1.00 0.00 C ATOM 254 C PHE A 148 -7.216 2.071 1.513 1.00 0.00 C ATOM 255 O PHE A 148 -8.138 1.883 2.306 1.00 0.00 O ATOM 256 CB PHE A 148 -5.523 0.337 0.895 1.00 0.00 C ATOM 257 CG PHE A 148 -4.118 -0.181 1.023 1.00 0.00 C ATOM 258 CD1 PHE A 148 -3.762 -1.002 2.080 1.00 0.00 C ATOM 259 CD2 PHE A 148 -3.154 0.155 0.086 1.00 0.00 C ATOM 260 CE1 PHE A 148 -2.471 -1.480 2.200 1.00 0.00 C ATOM 261 CE2 PHE A 148 -1.862 -0.320 0.201 1.00 0.00 C ATOM 262 CZ PHE A 148 -1.519 -1.138 1.260 1.00 0.00 C ATOM 0 H PHE A 148 -6.413 0.538 3.542 1.00 0.00 H new ATOM 0 HA PHE A 148 -5.094 2.325 1.588 1.00 0.00 H new ATOM 0 HB2 PHE A 148 -6.221 -0.466 1.133 1.00 0.00 H new ATOM 0 HB3 PHE A 148 -5.704 0.620 -0.142 1.00 0.00 H new ATOM 0 HD1 PHE A 148 -4.502 -1.272 2.819 1.00 0.00 H new ATOM 0 HD2 PHE A 148 -3.416 0.795 -0.743 1.00 0.00 H new ATOM 0 HE1 PHE A 148 -2.207 -2.121 3.028 1.00 0.00 H new ATOM 0 HE2 PHE A 148 -1.120 -0.052 -0.537 1.00 0.00 H new ATOM 0 HZ PHE A 148 -0.509 -1.509 1.353 1.00 0.00 H new ATOM 272 N SER A 149 -7.367 2.740 0.374 1.00 0.00 N ATOM 273 CA SER A 149 -8.652 3.307 -0.015 1.00 0.00 C ATOM 274 C SER A 149 -9.243 2.551 -1.202 1.00 0.00 C ATOM 275 O SER A 149 -10.094 3.073 -1.922 1.00 0.00 O ATOM 276 CB SER A 149 -8.495 4.788 -0.367 1.00 0.00 C ATOM 277 OG SER A 149 -8.126 4.954 -1.725 1.00 0.00 O ATOM 0 H SER A 149 -6.615 2.902 -0.295 1.00 0.00 H new ATOM 0 HA SER A 149 -9.333 3.212 0.830 1.00 0.00 H new ATOM 0 HB2 SER A 149 -9.431 5.312 -0.175 1.00 0.00 H new ATOM 0 HB3 SER A 149 -7.740 5.240 0.276 1.00 0.00 H new ATOM 0 HG SER A 149 -8.034 5.909 -1.925 1.00 0.00 H new ATOM 283 N GLN A 150 -8.784 1.319 -1.398 1.00 0.00 N ATOM 284 CA GLN A 150 -9.265 0.492 -2.498 1.00 0.00 C ATOM 285 C GLN A 150 -9.225 -0.987 -2.124 1.00 0.00 C ATOM 286 O GLN A 150 -8.192 -1.500 -1.694 1.00 0.00 O ATOM 287 CB GLN A 150 -8.426 0.736 -3.753 1.00 0.00 C ATOM 288 CG GLN A 150 -8.618 2.119 -4.354 1.00 0.00 C ATOM 289 CD GLN A 150 -9.982 2.294 -4.993 1.00 0.00 C ATOM 290 OE1 GLN A 150 -10.120 1.830 -6.230 1.00 0.00 O flip ATOM 291 NE2 GLN A 150 -10.901 2.839 -4.382 1.00 0.00 N flip ATOM 0 H GLN A 150 -8.080 0.872 -0.810 1.00 0.00 H new ATOM 0 HA GLN A 150 -10.299 0.769 -2.703 1.00 0.00 H new ATOM 0 HB2 GLN A 150 -7.373 0.598 -3.508 1.00 0.00 H new ATOM 0 HB3 GLN A 150 -8.680 -0.015 -4.501 1.00 0.00 H new ATOM 0 HG2 GLN A 150 -8.487 2.871 -3.576 1.00 0.00 H new ATOM 0 HG3 GLN A 150 -7.845 2.296 -5.102 1.00 0.00 H new ATOM 0 HE21 GLN A 150 -10.750 3.181 -3.433 1.00 0.00 H new ATOM 0 HE22 GLN A 150 -11.813 2.949 -4.825 1.00 0.00 H new ATOM 300 N ARG A 151 -10.355 -1.665 -2.291 1.00 0.00 N ATOM 301 CA ARG A 151 -10.449 -3.084 -1.970 1.00 0.00 C ATOM 302 C ARG A 151 -9.370 -3.879 -2.699 1.00 0.00 C ATOM 303 O ARG A 151 -8.838 -4.854 -2.169 1.00 0.00 O ATOM 304 CB ARG A 151 -11.832 -3.622 -2.341 1.00 0.00 C ATOM 305 CG ARG A 151 -11.974 -5.123 -2.146 1.00 0.00 C ATOM 306 CD ARG A 151 -13.160 -5.459 -1.254 1.00 0.00 C ATOM 307 NE ARG A 151 -13.605 -6.838 -1.432 1.00 0.00 N ATOM 308 CZ ARG A 151 -14.728 -7.321 -0.911 1.00 0.00 C ATOM 309 NH1 ARG A 151 -15.514 -6.540 -0.183 1.00 0.00 N ATOM 310 NH2 ARG A 151 -15.065 -8.587 -1.118 1.00 0.00 N ATOM 0 H ARG A 151 -11.218 -1.255 -2.647 1.00 0.00 H new ATOM 0 HA ARG A 151 -10.298 -3.199 -0.897 1.00 0.00 H new ATOM 0 HB2 ARG A 151 -12.584 -3.113 -1.738 1.00 0.00 H new ATOM 0 HB3 ARG A 151 -12.040 -3.378 -3.383 1.00 0.00 H new ATOM 0 HG2 ARG A 151 -12.097 -5.607 -3.115 1.00 0.00 H new ATOM 0 HG3 ARG A 151 -11.061 -5.522 -1.705 1.00 0.00 H new ATOM 0 HD2 ARG A 151 -12.886 -5.298 -0.211 1.00 0.00 H new ATOM 0 HD3 ARG A 151 -13.984 -4.781 -1.476 1.00 0.00 H new ATOM 0 HE ARG A 151 -13.022 -7.465 -1.987 1.00 0.00 H new ATOM 0 HH11 ARG A 151 -15.257 -5.566 -0.022 1.00 0.00 H new ATOM 0 HH12 ARG A 151 -16.375 -6.913 0.216 1.00 0.00 H new ATOM 0 HH21 ARG A 151 -14.462 -9.190 -1.677 1.00 0.00 H new ATOM 0 HH22 ARG A 151 -15.927 -8.957 -0.718 1.00 0.00 H new ATOM 324 N GLY A 152 -9.051 -3.455 -3.918 1.00 0.00 N ATOM 325 CA GLY A 152 -8.038 -4.139 -4.700 1.00 0.00 C ATOM 326 C GLY A 152 -6.632 -3.822 -4.231 1.00 0.00 C ATOM 327 O GLY A 152 -5.764 -4.695 -4.213 1.00 0.00 O ATOM 0 H GLY A 152 -9.476 -2.650 -4.378 1.00 0.00 H new ATOM 0 HA2 GLY A 152 -8.203 -5.215 -4.642 1.00 0.00 H new ATOM 0 HA3 GLY A 152 -8.140 -3.857 -5.748 1.00 0.00 H new ATOM 331 N SER A 153 -6.405 -2.569 -3.850 1.00 0.00 N ATOM 332 CA SER A 153 -5.092 -2.137 -3.383 1.00 0.00 C ATOM 333 C SER A 153 -4.681 -2.906 -2.131 1.00 0.00 C ATOM 334 O SER A 153 -3.584 -3.461 -2.061 1.00 0.00 O ATOM 335 CB SER A 153 -5.099 -0.635 -3.094 1.00 0.00 C ATOM 336 OG SER A 153 -5.251 0.113 -4.287 1.00 0.00 O ATOM 0 H SER A 153 -7.113 -1.835 -3.855 1.00 0.00 H new ATOM 0 HA SER A 153 -4.367 -2.345 -4.170 1.00 0.00 H new ATOM 0 HB2 SER A 153 -5.911 -0.398 -2.406 1.00 0.00 H new ATOM 0 HB3 SER A 153 -4.170 -0.352 -2.600 1.00 0.00 H new ATOM 0 HG SER A 153 -5.350 1.063 -4.067 1.00 0.00 H new ATOM 342 N LEU A 154 -5.570 -2.934 -1.144 1.00 0.00 N ATOM 343 CA LEU A 154 -5.301 -3.635 0.107 1.00 0.00 C ATOM 344 C LEU A 154 -4.881 -5.077 -0.156 1.00 0.00 C ATOM 345 O LEU A 154 -3.879 -5.550 0.380 1.00 0.00 O ATOM 346 CB LEU A 154 -6.539 -3.607 1.006 1.00 0.00 C ATOM 347 CG LEU A 154 -6.568 -4.633 2.139 1.00 0.00 C ATOM 348 CD1 LEU A 154 -5.434 -4.377 3.120 1.00 0.00 C ATOM 349 CD2 LEU A 154 -7.911 -4.600 2.854 1.00 0.00 C ATOM 0 H LEU A 154 -6.482 -2.480 -1.186 1.00 0.00 H new ATOM 0 HA LEU A 154 -4.481 -3.125 0.612 1.00 0.00 H new ATOM 0 HB2 LEU A 154 -6.625 -2.612 1.442 1.00 0.00 H new ATOM 0 HB3 LEU A 154 -7.420 -3.759 0.382 1.00 0.00 H new ATOM 0 HG LEU A 154 -6.432 -5.625 1.709 1.00 0.00 H new ATOM 0 HD11 LEU A 154 -5.471 -5.117 3.920 1.00 0.00 H new ATOM 0 HD12 LEU A 154 -4.479 -4.452 2.600 1.00 0.00 H new ATOM 0 HD13 LEU A 154 -5.539 -3.379 3.545 1.00 0.00 H new ATOM 0 HD21 LEU A 154 -7.914 -5.337 3.657 1.00 0.00 H new ATOM 0 HD22 LEU A 154 -8.076 -3.607 3.272 1.00 0.00 H new ATOM 0 HD23 LEU A 154 -8.706 -4.833 2.146 1.00 0.00 H new ATOM 361 N ALA A 155 -5.653 -5.771 -0.985 1.00 0.00 N ATOM 362 CA ALA A 155 -5.359 -7.158 -1.323 1.00 0.00 C ATOM 363 C ALA A 155 -3.912 -7.318 -1.778 1.00 0.00 C ATOM 364 O ALA A 155 -3.194 -8.197 -1.301 1.00 0.00 O ATOM 365 CB ALA A 155 -6.311 -7.652 -2.402 1.00 0.00 C ATOM 0 H ALA A 155 -6.487 -5.395 -1.435 1.00 0.00 H new ATOM 0 HA ALA A 155 -5.499 -7.762 -0.426 1.00 0.00 H new ATOM 0 HB1 ALA A 155 -6.080 -8.689 -2.644 1.00 0.00 H new ATOM 0 HB2 ALA A 155 -7.337 -7.584 -2.041 1.00 0.00 H new ATOM 0 HB3 ALA A 155 -6.199 -7.037 -3.295 1.00 0.00 H new ATOM 371 N VAL A 156 -3.490 -6.462 -2.704 1.00 0.00 N ATOM 372 CA VAL A 156 -2.129 -6.508 -3.223 1.00 0.00 C ATOM 373 C VAL A 156 -1.107 -6.413 -2.095 1.00 0.00 C ATOM 374 O VAL A 156 0.003 -6.934 -2.203 1.00 0.00 O ATOM 375 CB VAL A 156 -1.874 -5.371 -4.230 1.00 0.00 C ATOM 376 CG1 VAL A 156 -0.497 -5.515 -4.861 1.00 0.00 C ATOM 377 CG2 VAL A 156 -2.959 -5.350 -5.296 1.00 0.00 C ATOM 0 H VAL A 156 -4.072 -5.729 -3.110 1.00 0.00 H new ATOM 0 HA VAL A 156 -2.016 -7.465 -3.731 1.00 0.00 H new ATOM 0 HB VAL A 156 -1.904 -4.422 -3.695 1.00 0.00 H new ATOM 0 HG11 VAL A 156 -0.335 -4.703 -5.570 1.00 0.00 H new ATOM 0 HG12 VAL A 156 0.266 -5.476 -4.083 1.00 0.00 H new ATOM 0 HG13 VAL A 156 -0.434 -6.470 -5.383 1.00 0.00 H new ATOM 0 HG21 VAL A 156 -2.763 -4.540 -5.999 1.00 0.00 H new ATOM 0 HG22 VAL A 156 -2.963 -6.301 -5.829 1.00 0.00 H new ATOM 0 HG23 VAL A 156 -3.929 -5.194 -4.825 1.00 0.00 H new ATOM 387 N HIS A 157 -1.490 -5.743 -1.013 1.00 0.00 N ATOM 388 CA HIS A 157 -0.607 -5.580 0.137 1.00 0.00 C ATOM 389 C HIS A 157 -0.800 -6.716 1.136 1.00 0.00 C ATOM 390 O HIS A 157 0.041 -6.939 2.006 1.00 0.00 O ATOM 391 CB HIS A 157 -0.866 -4.236 0.819 1.00 0.00 C ATOM 392 CG HIS A 157 -0.163 -4.085 2.133 1.00 0.00 C ATOM 393 ND1 HIS A 157 1.076 -3.493 2.260 1.00 0.00 N ATOM 394 CD2 HIS A 157 -0.533 -4.453 3.382 1.00 0.00 C ATOM 395 CE1 HIS A 157 1.438 -3.504 3.530 1.00 0.00 C ATOM 396 NE2 HIS A 157 0.480 -4.081 4.232 1.00 0.00 N ATOM 0 H HIS A 157 -2.405 -5.304 -0.908 1.00 0.00 H new ATOM 0 HA HIS A 157 0.422 -5.605 -0.220 1.00 0.00 H new ATOM 0 HB2 HIS A 157 -0.550 -3.433 0.153 1.00 0.00 H new ATOM 0 HB3 HIS A 157 -1.938 -4.118 0.974 1.00 0.00 H new ATOM 0 HD2 HIS A 157 -1.453 -4.947 3.659 1.00 0.00 H new ATOM 0 HE1 HIS A 157 2.361 -3.108 3.927 1.00 0.00 H new ATOM 0 HE2 HIS A 157 0.490 -4.227 5.241 1.00 0.00 H new ATOM 404 N GLU A 158 -1.913 -7.431 1.005 1.00 0.00 N ATOM 405 CA GLU A 158 -2.217 -8.543 1.898 1.00 0.00 C ATOM 406 C GLU A 158 -1.694 -9.858 1.326 1.00 0.00 C ATOM 407 O GLU A 158 -1.632 -10.869 2.025 1.00 0.00 O ATOM 408 CB GLU A 158 -3.725 -8.640 2.133 1.00 0.00 C ATOM 409 CG GLU A 158 -4.329 -7.384 2.739 1.00 0.00 C ATOM 410 CD GLU A 158 -5.257 -7.684 3.899 1.00 0.00 C ATOM 411 OE1 GLU A 158 -6.321 -8.295 3.667 1.00 0.00 O ATOM 412 OE2 GLU A 158 -4.919 -7.308 5.041 1.00 0.00 O ATOM 0 H GLU A 158 -2.619 -7.260 0.289 1.00 0.00 H new ATOM 0 HA GLU A 158 -1.720 -8.358 2.850 1.00 0.00 H new ATOM 0 HB2 GLU A 158 -4.219 -8.849 1.184 1.00 0.00 H new ATOM 0 HB3 GLU A 158 -3.928 -9.485 2.791 1.00 0.00 H new ATOM 0 HG2 GLU A 158 -3.528 -6.728 3.080 1.00 0.00 H new ATOM 0 HG3 GLU A 158 -4.879 -6.842 1.970 1.00 0.00 H new ATOM 419 N ARG A 159 -1.320 -9.834 0.051 1.00 0.00 N ATOM 420 CA ARG A 159 -0.804 -11.024 -0.616 1.00 0.00 C ATOM 421 C ARG A 159 0.720 -11.002 -0.666 1.00 0.00 C ATOM 422 O ARG A 159 1.373 -12.034 -0.506 1.00 0.00 O ATOM 423 CB ARG A 159 -1.371 -11.126 -2.033 1.00 0.00 C ATOM 424 CG ARG A 159 -1.014 -9.943 -2.918 1.00 0.00 C ATOM 425 CD ARG A 159 0.157 -10.264 -3.832 1.00 0.00 C ATOM 426 NE ARG A 159 -0.133 -11.387 -4.720 1.00 0.00 N ATOM 427 CZ ARG A 159 0.743 -11.885 -5.585 1.00 0.00 C ATOM 428 NH1 ARG A 159 1.958 -11.364 -5.678 1.00 0.00 N ATOM 429 NH2 ARG A 159 0.404 -12.908 -6.359 1.00 0.00 N ATOM 0 H ARG A 159 -1.364 -9.004 -0.541 1.00 0.00 H new ATOM 0 HA ARG A 159 -1.118 -11.896 -0.043 1.00 0.00 H new ATOM 0 HB2 ARG A 159 -1.003 -12.041 -2.498 1.00 0.00 H new ATOM 0 HB3 ARG A 159 -2.456 -11.212 -1.976 1.00 0.00 H new ATOM 0 HG2 ARG A 159 -1.879 -9.662 -3.519 1.00 0.00 H new ATOM 0 HG3 ARG A 159 -0.766 -9.083 -2.295 1.00 0.00 H new ATOM 0 HD2 ARG A 159 0.403 -9.385 -4.428 1.00 0.00 H new ATOM 0 HD3 ARG A 159 1.035 -10.496 -3.229 1.00 0.00 H new ATOM 0 HE ARG A 159 -1.059 -11.812 -4.673 1.00 0.00 H new ATOM 0 HH11 ARG A 159 2.223 -10.578 -5.084 1.00 0.00 H new ATOM 0 HH12 ARG A 159 2.628 -11.749 -6.343 1.00 0.00 H new ATOM 0 HH21 ARG A 159 -0.530 -13.312 -6.290 1.00 0.00 H new ATOM 0 HH22 ARG A 159 1.077 -13.290 -7.023 1.00 0.00 H new ATOM 443 N LEU A 160 1.282 -9.819 -0.890 1.00 0.00 N ATOM 444 CA LEU A 160 2.731 -9.661 -0.962 1.00 0.00 C ATOM 445 C LEU A 160 3.368 -9.853 0.411 1.00 0.00 C ATOM 446 O LEU A 160 4.585 -10.007 0.526 1.00 0.00 O ATOM 447 CB LEU A 160 3.086 -8.280 -1.514 1.00 0.00 C ATOM 448 CG LEU A 160 3.574 -7.253 -0.491 1.00 0.00 C ATOM 449 CD1 LEU A 160 4.027 -5.979 -1.187 1.00 0.00 C ATOM 450 CD2 LEU A 160 2.481 -6.950 0.523 1.00 0.00 C ATOM 0 H LEU A 160 0.757 -8.955 -1.025 1.00 0.00 H new ATOM 0 HA LEU A 160 3.123 -10.425 -1.634 1.00 0.00 H new ATOM 0 HB2 LEU A 160 3.858 -8.402 -2.273 1.00 0.00 H new ATOM 0 HB3 LEU A 160 2.207 -7.874 -2.015 1.00 0.00 H new ATOM 0 HG LEU A 160 4.427 -7.675 0.040 1.00 0.00 H new ATOM 0 HD11 LEU A 160 4.371 -5.260 -0.443 1.00 0.00 H new ATOM 0 HD12 LEU A 160 4.842 -6.209 -1.873 1.00 0.00 H new ATOM 0 HD13 LEU A 160 3.193 -5.553 -1.745 1.00 0.00 H new ATOM 0 HD21 LEU A 160 2.846 -6.218 1.243 1.00 0.00 H new ATOM 0 HD22 LEU A 160 1.608 -6.549 0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 160 2.205 -7.866 1.045 1.00 0.00 H new ATOM 462 N HIS A 161 2.539 -9.844 1.449 1.00 0.00 N ATOM 463 CA HIS A 161 3.021 -10.020 2.815 1.00 0.00 C ATOM 464 C HIS A 161 3.863 -11.287 2.935 1.00 0.00 C ATOM 465 O HIS A 161 4.926 -11.283 3.557 1.00 0.00 O ATOM 466 CB HIS A 161 1.845 -10.080 3.790 1.00 0.00 C ATOM 467 CG HIS A 161 1.690 -8.842 4.618 1.00 0.00 C ATOM 468 ND1 HIS A 161 2.631 -8.430 5.539 1.00 0.00 N ATOM 469 CD2 HIS A 161 0.697 -7.923 4.660 1.00 0.00 C ATOM 470 CE1 HIS A 161 2.222 -7.312 6.112 1.00 0.00 C ATOM 471 NE2 HIS A 161 1.051 -6.983 5.596 1.00 0.00 N ATOM 0 H HIS A 161 1.530 -9.717 1.371 1.00 0.00 H new ATOM 0 HA HIS A 161 3.647 -9.164 3.066 1.00 0.00 H new ATOM 0 HB2 HIS A 161 0.926 -10.249 3.228 1.00 0.00 H new ATOM 0 HB3 HIS A 161 1.976 -10.936 4.452 1.00 0.00 H new ATOM 0 HD2 HIS A 161 -0.206 -7.928 4.067 1.00 0.00 H new ATOM 0 HE1 HIS A 161 2.754 -6.761 6.873 1.00 0.00 H new ATOM 0 HE2 HIS A 161 0.500 -6.164 5.852 1.00 0.00 H new ATOM 479 N THR A 162 3.380 -12.371 2.336 1.00 0.00 N ATOM 480 CA THR A 162 4.085 -13.646 2.378 1.00 0.00 C ATOM 481 C THR A 162 5.405 -13.569 1.618 1.00 0.00 C ATOM 482 O THR A 162 5.592 -12.700 0.767 1.00 0.00 O ATOM 483 CB THR A 162 3.230 -14.781 1.785 1.00 0.00 C ATOM 484 OG1 THR A 162 3.981 -16.000 1.762 1.00 0.00 O ATOM 485 CG2 THR A 162 2.773 -14.435 0.376 1.00 0.00 C ATOM 0 H THR A 162 2.503 -12.391 1.816 1.00 0.00 H new ATOM 0 HA THR A 162 4.285 -13.862 3.427 1.00 0.00 H new ATOM 0 HB THR A 162 2.349 -14.909 2.415 1.00 0.00 H new ATOM 0 HG1 THR A 162 3.429 -16.717 1.385 1.00 0.00 H new ATOM 0 HG21 THR A 162 2.171 -15.252 -0.022 1.00 0.00 H new ATOM 0 HG22 THR A 162 2.177 -13.523 0.401 1.00 0.00 H new ATOM 0 HG23 THR A 162 3.644 -14.282 -0.262 1.00 0.00 H new