USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc=-0.00796 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 68:sc= 0.0714 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= -0.292 K(o=-0.29,f=-1.4) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.057) USER MOD ----------------------------------------------------------------- ATOM 70 N PRO A 5 3.935 0.846 -2.764 1.00 0.00 N ATOM 71 CA PRO A 5 3.513 2.236 -2.706 1.00 0.00 C ATOM 72 C PRO A 5 4.716 3.181 -2.736 1.00 0.00 C ATOM 73 O PRO A 5 5.832 2.805 -2.377 1.00 0.00 O ATOM 74 CB PRO A 5 2.741 2.365 -1.397 1.00 0.00 C ATOM 75 CG PRO A 5 3.312 1.279 -0.486 1.00 0.00 C ATOM 76 CD PRO A 5 3.939 0.259 -1.428 1.00 0.00 C ATOM 0 HA PRO A 5 2.900 2.509 -3.565 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.871 3.355 -0.959 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.672 2.224 -1.555 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.053 1.689 0.200 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.531 0.825 0.123 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.956 0.021 -1.115 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.375 -0.674 -1.416 1.00 0.00 H new ATOM 84 N GLU A 6 4.443 4.441 -3.078 1.00 0.00 N ATOM 85 CA GLU A 6 5.448 5.490 -3.191 1.00 0.00 C ATOM 86 C GLU A 6 5.086 6.665 -2.284 1.00 0.00 C ATOM 87 O GLU A 6 3.913 6.934 -2.049 1.00 0.00 O ATOM 88 CB GLU A 6 5.557 5.959 -4.655 1.00 0.00 C ATOM 89 CG GLU A 6 7.019 6.087 -5.112 1.00 0.00 C ATOM 90 CD GLU A 6 7.572 4.831 -5.804 1.00 0.00 C ATOM 91 OE1 GLU A 6 7.337 3.715 -5.288 1.00 0.00 O ATOM 92 OE2 GLU A 6 8.284 5.016 -6.820 1.00 0.00 O ATOM 0 H GLU A 6 3.498 4.763 -3.287 1.00 0.00 H new ATOM 0 HA GLU A 6 6.413 5.092 -2.877 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.036 5.253 -5.301 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.057 6.921 -4.765 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.102 6.932 -5.796 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.641 6.315 -4.246 1.00 0.00 H new ATOM 99 N TYR A 7 6.097 7.397 -1.822 1.00 0.00 N ATOM 100 CA TYR A 7 5.958 8.572 -0.969 1.00 0.00 C ATOM 101 C TYR A 7 6.363 9.803 -1.793 1.00 0.00 C ATOM 102 O TYR A 7 7.560 10.083 -1.904 1.00 0.00 O ATOM 103 CB TYR A 7 6.803 8.359 0.300 1.00 0.00 C ATOM 104 CG TYR A 7 6.964 9.575 1.198 1.00 0.00 C ATOM 105 CD1 TYR A 7 5.990 9.879 2.169 1.00 0.00 C ATOM 106 CD2 TYR A 7 8.100 10.398 1.064 1.00 0.00 C ATOM 107 CE1 TYR A 7 6.152 11.008 2.995 1.00 0.00 C ATOM 108 CE2 TYR A 7 8.257 11.539 1.872 1.00 0.00 C ATOM 109 CZ TYR A 7 7.277 11.848 2.840 1.00 0.00 C ATOM 110 OH TYR A 7 7.406 12.952 3.624 1.00 0.00 O ATOM 0 H TYR A 7 7.069 7.180 -2.040 1.00 0.00 H new ATOM 0 HA TYR A 7 4.933 8.733 -0.634 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.352 7.557 0.884 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.794 8.018 0.001 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.121 9.248 2.280 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.857 10.151 0.334 1.00 0.00 H new ATOM 0 HE1 TYR A 7 5.413 11.232 3.750 1.00 0.00 H new ATOM 0 HE2 TYR A 7 9.122 12.175 1.752 1.00 0.00 H new ATOM 0 HH TYR A 7 8.234 13.422 3.393 1.00 0.00 H new ATOM 120 N PRO A 8 5.413 10.506 -2.441 1.00 0.00 N ATOM 121 CA PRO A 8 5.722 11.787 -3.055 1.00 0.00 C ATOM 122 C PRO A 8 6.019 12.812 -1.951 1.00 0.00 C ATOM 123 O PRO A 8 5.454 12.737 -0.858 1.00 0.00 O ATOM 124 CB PRO A 8 4.503 12.146 -3.913 1.00 0.00 C ATOM 125 CG PRO A 8 3.341 11.322 -3.354 1.00 0.00 C ATOM 126 CD PRO A 8 3.979 10.241 -2.479 1.00 0.00 C ATOM 0 HA PRO A 8 6.609 11.765 -3.689 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.287 13.213 -3.858 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.680 11.910 -4.962 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.663 11.947 -2.772 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.754 10.878 -4.158 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.557 10.261 -1.474 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.782 9.250 -2.887 1.00 0.00 H new ATOM 134 N GLY A 9 6.909 13.768 -2.242 1.00 0.00 N ATOM 135 CA GLY A 9 7.195 14.895 -1.352 1.00 0.00 C ATOM 136 C GLY A 9 5.942 15.722 -1.023 1.00 0.00 C ATOM 137 O GLY A 9 4.868 15.499 -1.584 1.00 0.00 O ATOM 0 H GLY A 9 7.452 13.780 -3.105 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.632 14.520 -0.426 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.940 15.541 -1.817 1.00 0.00 H new ATOM 141 N GLU A 10 6.077 16.695 -0.112 1.00 0.00 N ATOM 142 CA GLU A 10 4.994 17.595 0.329 1.00 0.00 C ATOM 143 C GLU A 10 4.515 18.556 -0.783 1.00 0.00 C ATOM 144 O GLU A 10 4.659 19.774 -0.691 1.00 0.00 O ATOM 145 CB GLU A 10 5.437 18.354 1.597 1.00 0.00 C ATOM 146 CG GLU A 10 5.297 17.504 2.864 1.00 0.00 C ATOM 147 CD GLU A 10 5.909 18.227 4.070 1.00 0.00 C ATOM 148 OE1 GLU A 10 5.309 19.231 4.520 1.00 0.00 O ATOM 149 OE2 GLU A 10 6.988 17.780 4.518 1.00 0.00 O ATOM 0 H GLU A 10 6.965 16.886 0.353 1.00 0.00 H new ATOM 0 HA GLU A 10 4.126 16.980 0.569 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.475 18.668 1.486 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.840 19.260 1.702 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.244 17.296 3.054 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.791 16.543 2.720 1.00 0.00 H new ATOM 156 N ASP A 11 3.928 17.993 -1.844 1.00 0.00 N ATOM 157 CA ASP A 11 3.483 18.693 -3.044 1.00 0.00 C ATOM 158 C ASP A 11 2.464 17.829 -3.815 1.00 0.00 C ATOM 159 O ASP A 11 2.763 17.244 -4.855 1.00 0.00 O ATOM 160 CB ASP A 11 4.713 19.085 -3.888 1.00 0.00 C ATOM 161 CG ASP A 11 4.468 20.401 -4.625 1.00 0.00 C ATOM 162 OD1 ASP A 11 4.575 21.454 -3.945 1.00 0.00 O ATOM 163 OD2 ASP A 11 4.183 20.333 -5.842 1.00 0.00 O ATOM 0 H ASP A 11 3.744 16.991 -1.887 1.00 0.00 H new ATOM 0 HA ASP A 11 2.965 19.615 -2.781 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.586 19.181 -3.243 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.933 18.296 -4.607 1.00 0.00 H new ATOM 168 N ALA A 12 1.247 17.707 -3.273 1.00 0.00 N ATOM 169 CA ALA A 12 0.154 16.955 -3.887 1.00 0.00 C ATOM 170 C ALA A 12 -1.211 17.523 -3.472 1.00 0.00 C ATOM 171 O ALA A 12 -1.326 18.261 -2.491 1.00 0.00 O ATOM 172 CB ALA A 12 0.292 15.466 -3.528 1.00 0.00 C ATOM 0 H ALA A 12 0.993 18.135 -2.383 1.00 0.00 H new ATOM 0 HA ALA A 12 0.214 17.053 -4.971 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.523 14.904 -3.985 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.245 15.089 -3.899 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.251 15.347 -2.445 1.00 0.00 H new ATOM 178 N SER A 13 -2.251 17.169 -4.236 1.00 0.00 N ATOM 179 CA SER A 13 -3.632 17.583 -3.976 1.00 0.00 C ATOM 180 C SER A 13 -4.280 16.746 -2.860 1.00 0.00 C ATOM 181 O SER A 13 -3.810 15.642 -2.576 1.00 0.00 O ATOM 182 CB SER A 13 -4.454 17.482 -5.270 1.00 0.00 C ATOM 183 OG SER A 13 -4.868 18.781 -5.634 1.00 0.00 O ATOM 0 H SER A 13 -2.154 16.579 -5.063 1.00 0.00 H new ATOM 0 HA SER A 13 -3.616 18.618 -3.635 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.857 17.037 -6.066 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.319 16.836 -5.121 1.00 0.00 H new ATOM 0 HG SER A 13 -5.394 18.737 -6.460 1.00 0.00 H new ATOM 189 N PRO A 14 -5.424 17.186 -2.289 1.00 0.00 N ATOM 190 CA PRO A 14 -6.144 16.413 -1.277 1.00 0.00 C ATOM 191 C PRO A 14 -6.737 15.111 -1.841 1.00 0.00 C ATOM 192 O PRO A 14 -7.141 14.242 -1.072 1.00 0.00 O ATOM 193 CB PRO A 14 -7.214 17.354 -0.714 1.00 0.00 C ATOM 194 CG PRO A 14 -7.430 18.420 -1.789 1.00 0.00 C ATOM 195 CD PRO A 14 -6.191 18.363 -2.682 1.00 0.00 C ATOM 0 HA PRO A 14 -5.470 16.076 -0.490 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -8.138 16.816 -0.504 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.887 17.803 0.224 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.335 18.220 -2.362 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.546 19.408 -1.343 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.477 18.302 -3.732 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.593 19.267 -2.567 1.00 0.00 H new ATOM 203 N GLU A 15 -6.736 14.944 -3.168 1.00 0.00 N ATOM 204 CA GLU A 15 -7.204 13.747 -3.854 1.00 0.00 C ATOM 205 C GLU A 15 -6.073 12.750 -4.112 1.00 0.00 C ATOM 206 O GLU A 15 -6.246 11.581 -3.790 1.00 0.00 O ATOM 207 CB GLU A 15 -7.907 14.124 -5.167 1.00 0.00 C ATOM 208 CG GLU A 15 -9.185 13.295 -5.348 1.00 0.00 C ATOM 209 CD GLU A 15 -10.320 13.662 -4.371 1.00 0.00 C ATOM 210 OE1 GLU A 15 -10.354 14.808 -3.862 1.00 0.00 O ATOM 211 OE2 GLU A 15 -11.167 12.770 -4.155 1.00 0.00 O ATOM 0 H GLU A 15 -6.398 15.663 -3.808 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.921 13.254 -3.197 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.153 15.186 -5.163 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.235 13.955 -6.008 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.545 13.421 -6.369 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.941 12.240 -5.224 1.00 0.00 H new ATOM 218 N GLU A 16 -4.917 13.189 -4.642 1.00 0.00 N ATOM 219 CA GLU A 16 -3.747 12.325 -4.879 1.00 0.00 C ATOM 220 C GLU A 16 -3.381 11.517 -3.629 1.00 0.00 C ATOM 221 O GLU A 16 -3.061 10.338 -3.729 1.00 0.00 O ATOM 222 CB GLU A 16 -2.562 13.153 -5.412 1.00 0.00 C ATOM 223 CG GLU A 16 -1.226 12.385 -5.330 1.00 0.00 C ATOM 224 CD GLU A 16 -0.229 12.744 -6.432 1.00 0.00 C ATOM 225 OE1 GLU A 16 -0.673 12.774 -7.606 1.00 0.00 O ATOM 226 OE2 GLU A 16 0.961 12.899 -6.085 1.00 0.00 O ATOM 0 H GLU A 16 -4.768 14.159 -4.919 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.008 11.598 -5.648 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.754 13.433 -6.448 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.482 14.078 -4.841 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.766 12.581 -4.361 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.431 11.315 -5.375 1.00 0.00 H new ATOM 233 N LEU A 17 -3.485 12.125 -2.449 1.00 0.00 N ATOM 234 CA LEU A 17 -3.169 11.476 -1.182 1.00 0.00 C ATOM 235 C LEU A 17 -4.334 10.590 -0.698 1.00 0.00 C ATOM 236 O LEU A 17 -4.106 9.477 -0.217 1.00 0.00 O ATOM 237 CB LEU A 17 -2.793 12.549 -0.152 1.00 0.00 C ATOM 238 CG LEU A 17 -1.824 13.633 -0.679 1.00 0.00 C ATOM 239 CD1 LEU A 17 -1.784 14.799 0.304 1.00 0.00 C ATOM 240 CD2 LEU A 17 -0.419 13.086 -0.940 1.00 0.00 C ATOM 0 H LEU A 17 -3.794 13.092 -2.346 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.318 10.809 -1.318 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.704 13.034 0.198 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.339 12.063 0.711 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.200 13.981 -1.641 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.101 15.564 -0.066 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.783 15.223 0.406 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.439 14.444 1.275 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.221 13.888 -1.308 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.005 12.688 -0.013 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.470 12.292 -1.685 1.00 0.00 H new ATOM 252 N SER A 18 -5.581 11.051 -0.880 1.00 0.00 N ATOM 253 CA SER A 18 -6.805 10.300 -0.569 1.00 0.00 C ATOM 254 C SER A 18 -6.905 9.004 -1.391 1.00 0.00 C ATOM 255 O SER A 18 -7.208 7.940 -0.847 1.00 0.00 O ATOM 256 CB SER A 18 -8.032 11.194 -0.796 1.00 0.00 C ATOM 257 OG SER A 18 -9.218 10.498 -0.474 1.00 0.00 O ATOM 0 H SER A 18 -5.770 11.980 -1.257 1.00 0.00 H new ATOM 0 HA SER A 18 -6.768 10.006 0.480 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.953 12.092 -0.184 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.065 11.519 -1.836 1.00 0.00 H new ATOM 0 HG SER A 18 -9.991 11.082 -0.623 1.00 0.00 H new ATOM 263 N ARG A 19 -6.586 9.068 -2.695 1.00 0.00 N ATOM 264 CA ARG A 19 -6.535 7.907 -3.597 1.00 0.00 C ATOM 265 C ARG A 19 -5.291 7.032 -3.374 1.00 0.00 C ATOM 266 O ARG A 19 -5.329 5.832 -3.641 1.00 0.00 O ATOM 267 CB ARG A 19 -6.675 8.356 -5.070 1.00 0.00 C ATOM 268 CG ARG A 19 -5.457 9.114 -5.637 1.00 0.00 C ATOM 269 CD ARG A 19 -4.959 8.638 -7.007 1.00 0.00 C ATOM 270 NE ARG A 19 -3.483 8.577 -7.046 1.00 0.00 N ATOM 271 CZ ARG A 19 -2.717 7.546 -6.704 1.00 0.00 C ATOM 272 NH1 ARG A 19 -3.222 6.422 -6.244 1.00 0.00 N ATOM 273 NH2 ARG A 19 -1.412 7.627 -6.820 1.00 0.00 N ATOM 0 H ARG A 19 -6.352 9.945 -3.159 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.387 7.271 -3.355 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.856 7.476 -5.687 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.555 8.994 -5.158 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.712 10.171 -5.710 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.637 9.032 -4.924 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.372 7.653 -7.225 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.319 9.314 -7.783 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.001 9.415 -7.370 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.232 6.321 -6.140 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.604 5.651 -5.991 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.984 8.483 -7.173 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.826 6.834 -6.557 1.00 0.00 H new ATOM 287 N TYR A 20 -4.191 7.619 -2.887 1.00 0.00 N ATOM 288 CA TYR A 20 -2.938 6.929 -2.589 1.00 0.00 C ATOM 289 C TYR A 20 -3.114 5.987 -1.399 1.00 0.00 C ATOM 290 O TYR A 20 -2.884 4.782 -1.533 1.00 0.00 O ATOM 291 CB TYR A 20 -1.839 7.965 -2.322 1.00 0.00 C ATOM 292 CG TYR A 20 -0.610 7.432 -1.626 1.00 0.00 C ATOM 293 CD1 TYR A 20 0.080 6.339 -2.176 1.00 0.00 C ATOM 294 CD2 TYR A 20 -0.184 8.007 -0.412 1.00 0.00 C ATOM 295 CE1 TYR A 20 1.184 5.800 -1.498 1.00 0.00 C ATOM 296 CE2 TYR A 20 0.930 7.478 0.262 1.00 0.00 C ATOM 297 CZ TYR A 20 1.611 6.369 -0.274 1.00 0.00 C ATOM 298 OH TYR A 20 2.642 5.826 0.427 1.00 0.00 O ATOM 0 H TYR A 20 -4.151 8.618 -2.685 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.645 6.322 -3.445 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.537 8.404 -3.273 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.259 8.770 -1.718 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.238 5.915 -3.117 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.713 8.853 0.000 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.708 4.951 -1.910 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.263 7.921 1.189 1.00 0.00 H new ATOM 0 HH TYR A 20 3.477 5.951 -0.070 1.00 0.00 H new ATOM 308 N TYR A 21 -3.570 6.533 -0.262 1.00 0.00 N ATOM 309 CA TYR A 21 -3.889 5.769 0.945 1.00 0.00 C ATOM 310 C TYR A 21 -4.777 4.564 0.633 1.00 0.00 C ATOM 311 O TYR A 21 -4.486 3.463 1.091 1.00 0.00 O ATOM 312 CB TYR A 21 -4.577 6.678 1.977 1.00 0.00 C ATOM 313 CG TYR A 21 -3.669 7.127 3.102 1.00 0.00 C ATOM 314 CD1 TYR A 21 -2.741 8.167 2.896 1.00 0.00 C ATOM 315 CD2 TYR A 21 -3.757 6.498 4.359 1.00 0.00 C ATOM 316 CE1 TYR A 21 -1.890 8.569 3.944 1.00 0.00 C ATOM 317 CE2 TYR A 21 -2.916 6.904 5.412 1.00 0.00 C ATOM 318 CZ TYR A 21 -1.972 7.930 5.204 1.00 0.00 C ATOM 319 OH TYR A 21 -1.122 8.273 6.211 1.00 0.00 O ATOM 0 H TYR A 21 -3.729 7.535 -0.157 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.953 5.393 1.358 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.969 7.558 1.467 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.430 6.149 2.401 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.682 8.656 1.935 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.471 5.703 4.515 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.176 9.364 3.786 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.994 6.430 6.379 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.321 7.734 7.005 1.00 0.00 H new ATOM 329 N ALA A 22 -5.830 4.763 -0.171 1.00 0.00 N ATOM 330 CA ALA A 22 -6.730 3.704 -0.618 1.00 0.00 C ATOM 331 C ALA A 22 -5.983 2.567 -1.326 1.00 0.00 C ATOM 332 O ALA A 22 -6.144 1.408 -0.949 1.00 0.00 O ATOM 333 CB ALA A 22 -7.825 4.302 -1.515 1.00 0.00 C ATOM 0 H ALA A 22 -6.080 5.683 -0.533 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.195 3.260 0.262 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.496 3.510 -1.848 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.391 5.044 -0.952 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.366 4.777 -2.382 1.00 0.00 H new ATOM 339 N SER A 23 -5.153 2.885 -2.329 1.00 0.00 N ATOM 340 CA SER A 23 -4.351 1.891 -3.050 1.00 0.00 C ATOM 341 C SER A 23 -3.412 1.120 -2.106 1.00 0.00 C ATOM 342 O SER A 23 -3.271 -0.097 -2.234 1.00 0.00 O ATOM 343 CB SER A 23 -3.558 2.579 -4.169 1.00 0.00 C ATOM 344 OG SER A 23 -3.568 1.792 -5.343 1.00 0.00 O ATOM 0 H SER A 23 -5.020 3.840 -2.662 1.00 0.00 H new ATOM 0 HA SER A 23 -5.030 1.160 -3.490 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.988 3.558 -4.378 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.531 2.745 -3.845 1.00 0.00 H new ATOM 0 HG SER A 23 -3.059 2.247 -6.046 1.00 0.00 H new ATOM 350 N LEU A 24 -2.823 1.818 -1.127 1.00 0.00 N ATOM 351 CA LEU A 24 -2.016 1.229 -0.058 1.00 0.00 C ATOM 352 C LEU A 24 -2.843 0.262 0.799 1.00 0.00 C ATOM 353 O LEU A 24 -2.510 -0.914 0.918 1.00 0.00 O ATOM 354 CB LEU A 24 -1.391 2.365 0.782 1.00 0.00 C ATOM 355 CG LEU A 24 0.089 2.101 1.088 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.787 3.415 1.418 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.344 1.075 2.198 1.00 0.00 C ATOM 0 H LEU A 24 -2.898 2.833 -1.057 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.213 0.635 -0.493 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.488 3.309 0.246 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.942 2.471 1.717 1.00 0.00 H new ATOM 0 HG LEU A 24 0.504 1.656 0.184 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.838 3.224 1.635 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.709 4.092 0.567 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.314 3.870 2.288 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.418 0.955 2.343 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.111 1.422 3.126 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.093 0.117 1.916 1.00 0.00 H new ATOM 369 N ARG A 25 -3.952 0.743 1.370 1.00 0.00 N ATOM 370 CA ARG A 25 -4.853 -0.054 2.205 1.00 0.00 C ATOM 371 C ARG A 25 -5.417 -1.258 1.450 1.00 0.00 C ATOM 372 O ARG A 25 -5.536 -2.337 2.025 1.00 0.00 O ATOM 373 CB ARG A 25 -5.986 0.838 2.731 1.00 0.00 C ATOM 374 CG ARG A 25 -6.311 0.498 4.190 1.00 0.00 C ATOM 375 CD ARG A 25 -7.543 1.272 4.684 1.00 0.00 C ATOM 376 NE ARG A 25 -8.777 0.896 3.959 1.00 0.00 N ATOM 377 CZ ARG A 25 -9.417 -0.268 4.018 1.00 0.00 C ATOM 378 NH1 ARG A 25 -9.042 -1.230 4.835 1.00 0.00 N ATOM 379 NH2 ARG A 25 -10.451 -0.478 3.236 1.00 0.00 N ATOM 0 H ARG A 25 -4.252 1.712 1.263 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.280 -0.448 3.045 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.697 1.886 2.652 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.875 0.706 2.115 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.490 -0.573 4.285 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.454 0.735 4.820 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.681 1.087 5.749 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.368 2.341 4.566 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.180 1.606 3.348 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.238 -1.094 5.448 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.555 -2.111 4.855 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.758 0.249 2.590 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.947 -1.368 3.275 1.00 0.00 H new ATOM 393 N HIS A 26 -5.726 -1.098 0.158 1.00 0.00 N ATOM 394 CA HIS A 26 -6.185 -2.177 -0.710 1.00 0.00 C ATOM 395 C HIS A 26 -5.187 -3.340 -0.748 1.00 0.00 C ATOM 396 O HIS A 26 -5.616 -4.487 -0.610 1.00 0.00 O ATOM 397 CB HIS A 26 -6.475 -1.668 -2.128 1.00 0.00 C ATOM 398 CG HIS A 26 -6.997 -2.753 -3.047 1.00 0.00 C ATOM 399 ND1 HIS A 26 -7.490 -3.979 -2.655 1.00 0.00 N ATOM 400 CD2 HIS A 26 -6.986 -2.738 -4.416 1.00 0.00 C ATOM 401 CE1 HIS A 26 -7.782 -4.681 -3.760 1.00 0.00 C ATOM 402 NE2 HIS A 26 -7.509 -3.959 -4.856 1.00 0.00 N ATOM 0 H HIS A 26 -5.661 -0.198 -0.317 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.116 -2.552 -0.285 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -7.205 -0.860 -2.077 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.563 -1.247 -2.552 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -7.611 -4.297 -1.693 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.637 -1.930 -5.042 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -8.180 -5.685 -3.766 1.00 0.00 H new ATOM 410 N TYR A 27 -3.886 -3.052 -0.891 1.00 0.00 N ATOM 411 CA TYR A 27 -2.821 -4.051 -0.765 1.00 0.00 C ATOM 412 C TYR A 27 -2.994 -4.866 0.528 1.00 0.00 C ATOM 413 O TYR A 27 -3.046 -6.096 0.480 1.00 0.00 O ATOM 414 CB TYR A 27 -1.428 -3.384 -0.883 1.00 0.00 C ATOM 415 CG TYR A 27 -0.438 -3.711 0.232 1.00 0.00 C ATOM 416 CD1 TYR A 27 -0.071 -5.049 0.470 1.00 0.00 C ATOM 417 CD2 TYR A 27 0.075 -2.697 1.067 1.00 0.00 C ATOM 418 CE1 TYR A 27 0.767 -5.371 1.552 1.00 0.00 C ATOM 419 CE2 TYR A 27 0.943 -3.012 2.133 1.00 0.00 C ATOM 420 CZ TYR A 27 1.289 -4.358 2.377 1.00 0.00 C ATOM 421 OH TYR A 27 2.154 -4.694 3.372 1.00 0.00 O ATOM 0 H TYR A 27 -3.543 -2.114 -1.098 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.894 -4.759 -1.590 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.985 -3.678 -1.834 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.565 -2.303 -0.916 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.434 -5.831 -0.181 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.200 -1.668 0.888 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.012 -6.404 1.751 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.341 -2.227 2.759 1.00 0.00 H new ATOM 0 HH TYR A 27 2.428 -3.886 3.854 1.00 0.00 H new ATOM 431 N LEU A 28 -3.108 -4.192 1.680 1.00 0.00 N ATOM 432 CA LEU A 28 -3.294 -4.862 2.968 1.00 0.00 C ATOM 433 C LEU A 28 -4.588 -5.691 2.990 1.00 0.00 C ATOM 434 O LEU A 28 -4.583 -6.822 3.474 1.00 0.00 O ATOM 435 CB LEU A 28 -3.252 -3.831 4.107 1.00 0.00 C ATOM 436 CG LEU A 28 -1.819 -3.333 4.403 1.00 0.00 C ATOM 437 CD1 LEU A 28 -1.726 -1.807 4.320 1.00 0.00 C ATOM 438 CD2 LEU A 28 -1.349 -3.804 5.781 1.00 0.00 C ATOM 0 H LEU A 28 -3.074 -3.175 1.743 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.474 -5.565 3.117 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.882 -2.981 3.846 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.673 -4.274 5.010 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.168 -3.760 3.640 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.704 -1.493 4.534 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.004 -1.479 3.318 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.403 -1.361 5.049 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.338 -3.440 5.965 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.020 -3.414 6.547 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.354 -4.893 5.814 1.00 0.00 H new ATOM 450 N ASN A 29 -5.664 -5.178 2.380 1.00 0.00 N ATOM 451 CA ASN A 29 -6.933 -5.883 2.158 1.00 0.00 C ATOM 452 C ASN A 29 -6.791 -7.171 1.313 1.00 0.00 C ATOM 453 O ASN A 29 -7.679 -8.021 1.355 1.00 0.00 O ATOM 454 CB ASN A 29 -7.953 -4.906 1.528 1.00 0.00 C ATOM 455 CG ASN A 29 -9.239 -4.771 2.332 1.00 0.00 C ATOM 456 OD1 ASN A 29 -9.236 -4.582 3.541 1.00 0.00 O ATOM 457 ND2 ASN A 29 -10.382 -4.789 1.676 1.00 0.00 N ATOM 0 H ASN A 29 -5.675 -4.226 2.014 1.00 0.00 H new ATOM 0 HA ASN A 29 -7.292 -6.221 3.130 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.491 -3.924 1.429 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -8.197 -5.246 0.522 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.259 -4.646 2.176 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -10.389 -4.946 0.668 1.00 0.00 H new ATOM 464 N LEU A 30 -5.684 -7.332 0.576 1.00 0.00 N ATOM 465 CA LEU A 30 -5.302 -8.550 -0.146 1.00 0.00 C ATOM 466 C LEU A 30 -4.322 -9.426 0.654 1.00 0.00 C ATOM 467 O LEU A 30 -4.403 -10.651 0.587 1.00 0.00 O ATOM 468 CB LEU A 30 -4.736 -8.150 -1.529 1.00 0.00 C ATOM 469 CG LEU A 30 -5.799 -8.260 -2.636 1.00 0.00 C ATOM 470 CD1 LEU A 30 -5.333 -7.569 -3.923 1.00 0.00 C ATOM 471 CD2 LEU A 30 -6.160 -9.732 -2.921 1.00 0.00 C ATOM 0 H LEU A 30 -5.001 -6.583 0.463 1.00 0.00 H new ATOM 0 HA LEU A 30 -6.187 -9.170 -0.287 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.361 -7.128 -1.486 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.889 -8.791 -1.774 1.00 0.00 H new ATOM 0 HG LEU A 30 -6.694 -7.751 -2.278 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.105 -7.663 -4.687 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.148 -6.514 -3.723 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.414 -8.038 -4.276 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.913 -9.776 -3.708 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.268 -10.270 -3.242 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.554 -10.192 -2.015 1.00 0.00 H new ATOM 483 N VAL A 31 -3.447 -8.832 1.473 1.00 0.00 N ATOM 484 CA VAL A 31 -2.536 -9.570 2.368 1.00 0.00 C ATOM 485 C VAL A 31 -3.248 -10.179 3.583 1.00 0.00 C ATOM 486 O VAL A 31 -2.786 -11.174 4.132 1.00 0.00 O ATOM 487 CB VAL A 31 -1.337 -8.670 2.735 1.00 0.00 C ATOM 488 CG1 VAL A 31 -0.548 -9.101 3.979 1.00 0.00 C ATOM 489 CG2 VAL A 31 -0.400 -8.632 1.516 1.00 0.00 C ATOM 0 H VAL A 31 -3.347 -7.819 1.537 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.151 -10.438 1.833 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.741 -7.691 2.992 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.272 -8.403 4.150 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.209 -9.103 4.846 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.146 -10.103 3.826 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.462 -8.003 1.739 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.062 -9.642 1.285 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.935 -8.224 0.659 1.00 0.00 H new