USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 209 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 306 CYS SG : rot -162:sc= -12.8! USER MOD Set 1.2: A 312 CYS SG : rot -72:sc= -0.0639 USER MOD Set 1.3: A 318 CYS SG : rot -134:sc= -5.98! USER MOD Set 1.4: A 322 HIS : no HE2:sc= -1.7 K(o=-21,f=-26!) USER MOD Single : A 301 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 303 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 304 GLN : amide:sc= -2.4 X(o=-2.4,f=-2.6!) USER MOD Single : A 308 TYR OH : rot 180:sc= 0 USER MOD Single : A 310 LYS NZ :NH3+ 151:sc= -0.0522 (180deg=-0.846) USER MOD Single : A 311 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 313 THR OG1 : rot 180:sc= 0 USER MOD Single : A 314 TYR OH : rot 180:sc= 0 USER MOD Single : A 317 LYS NZ :NH3+ 170:sc= 0.247 (180deg=0.221) USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 300 7.459 9.937 -3.161 1.00 33.31 N ATOM 13 CA GLU A 300 7.290 8.545 -3.562 1.00 42.14 C ATOM 14 C GLU A 300 5.831 8.116 -3.440 1.00 61.30 C ATOM 15 O GLU A 300 5.530 7.040 -2.923 1.00 74.40 O ATOM 16 CB GLU A 300 8.174 7.634 -2.707 1.00 72.04 C ATOM 17 CG GLU A 300 7.866 7.706 -1.221 1.00 42.15 C ATOM 18 CD GLU A 300 8.647 8.798 -0.516 1.00 44.14 C ATOM 19 OE1 GLU A 300 8.055 9.496 0.333 1.00 42.50 O ATOM 20 OE2 GLU A 300 9.849 8.956 -0.814 1.00 62.04 O ATOM 0 HA GLU A 300 7.590 8.456 -4.606 1.00 42.14 H new ATOM 0 HB2 GLU A 300 8.054 6.605 -3.045 1.00 72.04 H new ATOM 0 HB3 GLU A 300 9.218 7.902 -2.866 1.00 72.04 H new ATOM 0 HG2 GLU A 300 6.799 7.881 -1.083 1.00 42.15 H new ATOM 0 HG3 GLU A 300 8.094 6.745 -0.759 1.00 42.15 H new ATOM 28 N HIS A 301 4.928 8.966 -3.920 1.00 4.24 N ATOM 29 CA HIS A 301 3.499 8.676 -3.864 1.00 44.01 C ATOM 30 C HIS A 301 3.133 7.564 -4.843 1.00 2.32 C ATOM 31 O HIS A 301 2.160 6.838 -4.637 1.00 52.42 O ATOM 32 CB HIS A 301 2.690 9.934 -4.177 1.00 52.12 C ATOM 33 CG HIS A 301 1.210 9.736 -4.068 1.00 14.24 C ATOM 34 ND1 HIS A 301 0.527 9.809 -2.872 1.00 13.44 N ATOM 35 CD2 HIS A 301 0.280 9.468 -5.014 1.00 11.40 C ATOM 36 CE1 HIS A 301 -0.758 9.592 -3.087 1.00 53.41 C ATOM 37 NE2 HIS A 301 -0.935 9.383 -4.379 1.00 11.22 N ATOM 0 H HIS A 301 5.160 9.860 -4.352 1.00 4.24 H new ATOM 0 HA HIS A 301 3.259 8.341 -2.855 1.00 44.01 H new ATOM 0 HB2 HIS A 301 2.993 10.730 -3.496 1.00 52.12 H new ATOM 0 HB3 HIS A 301 2.930 10.269 -5.186 1.00 52.12 H new ATOM 0 HD2 HIS A 301 0.460 9.344 -6.072 1.00 11.40 H new ATOM 0 HE1 HIS A 301 -1.532 9.586 -2.334 1.00 53.41 H new ATOM 0 HE2 HIS A 301 -1.828 9.190 -4.832 1.00 11.22 H new ATOM 46 N ARG A 302 3.917 7.438 -5.908 1.00 23.33 N ATOM 47 CA ARG A 302 3.674 6.415 -6.919 1.00 52.51 C ATOM 48 C ARG A 302 4.966 5.687 -7.278 1.00 12.10 C ATOM 49 O ARG A 302 5.115 5.176 -8.387 1.00 64.44 O ATOM 50 CB ARG A 302 3.066 7.045 -8.175 1.00 20.44 C ATOM 51 CG ARG A 302 3.910 8.162 -8.766 1.00 44.23 C ATOM 52 CD ARG A 302 4.756 7.664 -9.928 1.00 3.01 C ATOM 53 NE ARG A 302 5.058 8.729 -10.881 1.00 35.14 N ATOM 54 CZ ARG A 302 5.699 8.530 -12.027 1.00 20.43 C ATOM 55 NH1 ARG A 302 6.105 7.312 -12.360 1.00 11.00 N ATOM 56 NH2 ARG A 302 5.936 9.549 -12.841 1.00 42.44 N ATOM 0 H ARG A 302 4.726 8.031 -6.094 1.00 23.33 H new ATOM 0 HA ARG A 302 2.972 5.691 -6.506 1.00 52.51 H new ATOM 0 HB2 ARG A 302 2.926 6.270 -8.928 1.00 20.44 H new ATOM 0 HB3 ARG A 302 2.078 7.437 -7.933 1.00 20.44 H new ATOM 0 HG2 ARG A 302 3.261 8.969 -9.106 1.00 44.23 H new ATOM 0 HG3 ARG A 302 4.558 8.578 -7.994 1.00 44.23 H new ATOM 0 HD2 ARG A 302 5.687 7.245 -9.545 1.00 3.01 H new ATOM 0 HD3 ARG A 302 4.230 6.858 -10.440 1.00 3.01 H new ATOM 0 HE ARG A 302 4.760 9.678 -10.654 1.00 35.14 H new ATOM 0 HH11 ARG A 302 5.925 6.526 -11.735 1.00 11.00 H new ATOM 0 HH12 ARG A 302 6.597 7.161 -13.241 1.00 11.00 H new ATOM 0 HH21 ARG A 302 5.626 10.487 -12.587 1.00 42.44 H new ATOM 0 HH22 ARG A 302 6.428 9.395 -13.721 1.00 42.44 H new ATOM 70 N LYS A 303 5.896 5.644 -6.331 1.00 23.42 N ATOM 71 CA LYS A 303 7.176 4.977 -6.545 1.00 70.10 C ATOM 72 C LYS A 303 7.362 3.828 -5.559 1.00 60.40 C ATOM 73 O LYS A 303 7.548 2.679 -5.960 1.00 53.43 O ATOM 74 CB LYS A 303 8.325 5.977 -6.402 1.00 2.32 C ATOM 75 CG LYS A 303 8.197 7.185 -7.312 1.00 42.42 C ATOM 76 CD LYS A 303 8.586 6.850 -8.743 1.00 4.20 C ATOM 77 CE LYS A 303 8.750 8.105 -9.585 1.00 53.50 C ATOM 78 NZ LYS A 303 10.103 8.708 -9.428 1.00 31.44 N ATOM 0 H LYS A 303 5.788 6.063 -5.407 1.00 23.42 H new ATOM 0 HA LYS A 303 7.181 4.569 -7.556 1.00 70.10 H new ATOM 0 HB2 LYS A 303 8.374 6.316 -5.367 1.00 2.32 H new ATOM 0 HB3 LYS A 303 9.266 5.470 -6.616 1.00 2.32 H new ATOM 0 HG2 LYS A 303 7.171 7.551 -7.289 1.00 42.42 H new ATOM 0 HG3 LYS A 303 8.831 7.990 -6.941 1.00 42.42 H new ATOM 0 HD2 LYS A 303 9.518 6.285 -8.745 1.00 4.20 H new ATOM 0 HD3 LYS A 303 7.824 6.209 -9.188 1.00 4.20 H new ATOM 0 HE2 LYS A 303 8.580 7.863 -10.634 1.00 53.50 H new ATOM 0 HE3 LYS A 303 7.992 8.835 -9.300 1.00 53.50 H new ATOM 0 HZ1 LYS A 303 10.173 9.561 -10.019 1.00 31.44 H new ATOM 0 HZ2 LYS A 303 10.256 8.963 -8.431 1.00 31.44 H new ATOM 0 HZ3 LYS A 303 10.826 8.021 -9.724 1.00 31.44 H new ATOM 92 N GLN A 304 7.309 4.146 -4.269 1.00 63.43 N ATOM 93 CA GLN A 304 7.471 3.138 -3.228 1.00 24.21 C ATOM 94 C GLN A 304 6.151 2.429 -2.947 1.00 33.25 C ATOM 95 O GLN A 304 5.071 2.923 -3.270 1.00 14.21 O ATOM 96 CB GLN A 304 8.002 3.781 -1.945 1.00 52.04 C ATOM 97 CG GLN A 304 9.518 3.866 -1.890 1.00 22.52 C ATOM 98 CD GLN A 304 10.182 2.508 -1.997 1.00 24.21 C ATOM 99 OE1 GLN A 304 10.324 1.793 -1.004 1.00 31.14 O ATOM 100 NE2 GLN A 304 10.595 2.143 -3.205 1.00 32.13 N ATOM 0 H GLN A 304 7.155 5.092 -3.921 1.00 63.43 H new ATOM 0 HA GLN A 304 8.191 2.399 -3.581 1.00 24.21 H new ATOM 0 HB2 GLN A 304 7.587 4.784 -1.852 1.00 52.04 H new ATOM 0 HB3 GLN A 304 7.647 3.209 -1.088 1.00 52.04 H new ATOM 0 HG2 GLN A 304 9.872 4.504 -2.700 1.00 22.52 H new ATOM 0 HG3 GLN A 304 9.818 4.340 -0.956 1.00 22.52 H new ATOM 0 HE21 GLN A 304 10.457 2.766 -4.001 1.00 32.13 H new ATOM 0 HE22 GLN A 304 11.050 1.240 -3.337 1.00 32.13 H new ATOM 109 N PRO A 305 6.237 1.239 -2.332 1.00 3.45 N ATOM 110 CA PRO A 305 5.058 0.437 -1.993 1.00 61.12 C ATOM 111 C PRO A 305 4.229 1.065 -0.877 1.00 64.11 C ATOM 112 O PRO A 305 4.496 2.188 -0.449 1.00 1.21 O ATOM 113 CB PRO A 305 5.657 -0.894 -1.530 1.00 65.33 C ATOM 114 CG PRO A 305 7.024 -0.547 -1.051 1.00 25.51 C ATOM 115 CD PRO A 305 7.491 0.589 -1.918 1.00 4.02 C ATOM 0 HA PRO A 305 4.373 0.343 -2.836 1.00 61.12 H new ATOM 0 HB2 PRO A 305 5.061 -1.341 -0.735 1.00 65.33 H new ATOM 0 HB3 PRO A 305 5.695 -1.616 -2.345 1.00 65.33 H new ATOM 0 HG2 PRO A 305 7.007 -0.255 -0.001 1.00 25.51 H new ATOM 0 HG3 PRO A 305 7.695 -1.402 -1.133 1.00 25.51 H new ATOM 0 HD2 PRO A 305 8.137 1.274 -1.369 1.00 4.02 H new ATOM 0 HD3 PRO A 305 8.061 0.232 -2.776 1.00 4.02 H new ATOM 123 N CYS A 306 3.223 0.333 -0.410 1.00 65.32 N ATOM 124 CA CYS A 306 2.355 0.818 0.655 1.00 22.33 C ATOM 125 C CYS A 306 3.175 1.307 1.846 1.00 63.43 C ATOM 126 O CYS A 306 4.333 0.930 2.031 1.00 62.14 O ATOM 127 CB CYS A 306 1.396 -0.288 1.103 1.00 14.13 C ATOM 128 SG CYS A 306 -0.352 0.039 0.706 1.00 63.13 S ATOM 0 H CYS A 306 2.989 -0.599 -0.753 1.00 65.32 H new ATOM 0 HA CYS A 306 1.777 1.656 0.265 1.00 22.33 H new ATOM 0 HB2 CYS A 306 1.695 -1.226 0.634 1.00 14.13 H new ATOM 0 HB3 CYS A 306 1.494 -0.425 2.180 1.00 14.13 H new ATOM 0 HG CYS A 306 -1.112 -0.730 1.427 1.00 63.13 H new ATOM 133 N PRO A 307 2.563 2.166 2.673 1.00 3.12 N ATOM 134 CA PRO A 307 3.218 2.725 3.860 1.00 13.21 C ATOM 135 C PRO A 307 3.434 1.679 4.948 1.00 2.34 C ATOM 136 O PRO A 307 4.416 1.735 5.689 1.00 23.02 O ATOM 137 CB PRO A 307 2.233 3.796 4.336 1.00 0.21 C ATOM 138 CG PRO A 307 0.908 3.350 3.821 1.00 64.05 C ATOM 139 CD PRO A 307 1.184 2.659 2.515 1.00 63.14 C ATOM 0 HA PRO A 307 4.212 3.111 3.634 1.00 13.21 H new ATOM 0 HB2 PRO A 307 2.229 3.874 5.423 1.00 0.21 H new ATOM 0 HB3 PRO A 307 2.498 4.779 3.946 1.00 0.21 H new ATOM 0 HG2 PRO A 307 0.423 2.674 4.525 1.00 64.05 H new ATOM 0 HG3 PRO A 307 0.238 4.198 3.680 1.00 64.05 H new ATOM 0 HD2 PRO A 307 0.484 1.843 2.337 1.00 63.14 H new ATOM 0 HD3 PRO A 307 1.097 3.344 1.672 1.00 63.14 H new ATOM 147 N TYR A 308 2.513 0.727 5.040 1.00 73.13 N ATOM 148 CA TYR A 308 2.603 -0.330 6.039 1.00 11.35 C ATOM 149 C TYR A 308 2.680 -1.702 5.376 1.00 11.21 C ATOM 150 O TYR A 308 3.481 -2.549 5.768 1.00 42.31 O ATOM 151 CB TYR A 308 1.399 -0.274 6.982 1.00 61.15 C ATOM 152 CG TYR A 308 1.425 0.905 7.928 1.00 1.03 C ATOM 153 CD1 TYR A 308 2.148 0.853 9.114 1.00 55.33 C ATOM 154 CD2 TYR A 308 0.726 2.070 7.637 1.00 1.23 C ATOM 155 CE1 TYR A 308 2.174 1.928 9.981 1.00 25.34 C ATOM 156 CE2 TYR A 308 0.748 3.150 8.498 1.00 23.24 C ATOM 157 CZ TYR A 308 1.473 3.074 9.669 1.00 22.21 C ATOM 158 OH TYR A 308 1.497 4.148 10.530 1.00 31.32 O ATOM 0 H TYR A 308 1.695 0.666 4.434 1.00 73.13 H new ATOM 0 HA TYR A 308 3.515 -0.173 6.615 1.00 11.35 H new ATOM 0 HB2 TYR A 308 0.485 -0.233 6.389 1.00 61.15 H new ATOM 0 HB3 TYR A 308 1.361 -1.195 7.564 1.00 61.15 H new ATOM 0 HD1 TYR A 308 2.698 -0.043 9.362 1.00 55.33 H new ATOM 0 HD2 TYR A 308 0.156 2.132 6.722 1.00 1.23 H new ATOM 0 HE1 TYR A 308 2.741 1.871 10.899 1.00 25.34 H new ATOM 0 HE2 TYR A 308 0.201 4.049 8.256 1.00 23.24 H new ATOM 0 HH TYR A 308 0.953 4.875 10.161 1.00 31.32 H new ATOM 168 N GLY A 309 1.839 -1.913 4.368 1.00 12.43 N ATOM 169 CA GLY A 309 1.827 -3.182 3.666 1.00 62.45 C ATOM 170 C GLY A 309 1.278 -4.310 4.516 1.00 63.43 C ATOM 171 O GLY A 309 0.069 -4.535 4.558 1.00 22.31 O ATOM 0 H GLY A 309 1.166 -1.227 4.025 1.00 12.43 H new ATOM 0 HA2 GLY A 309 1.226 -3.087 2.761 1.00 62.45 H new ATOM 0 HA3 GLY A 309 2.841 -3.429 3.351 1.00 62.45 H new ATOM 175 N LYS A 310 2.170 -5.025 5.194 1.00 25.31 N ATOM 176 CA LYS A 310 1.771 -6.138 6.047 1.00 73.01 C ATOM 177 C LYS A 310 1.046 -5.635 7.292 1.00 73.33 C ATOM 178 O LYS A 310 0.120 -6.279 7.787 1.00 23.31 O ATOM 179 CB LYS A 310 2.994 -6.961 6.455 1.00 62.22 C ATOM 180 CG LYS A 310 4.115 -6.128 7.054 1.00 63.13 C ATOM 181 CD LYS A 310 5.193 -7.005 7.670 1.00 73.30 C ATOM 182 CE LYS A 310 4.929 -7.257 9.146 1.00 22.12 C ATOM 183 NZ LYS A 310 4.021 -8.418 9.357 1.00 33.22 N ATOM 0 H LYS A 310 3.175 -4.853 5.169 1.00 25.31 H new ATOM 0 HA LYS A 310 1.089 -6.771 5.480 1.00 73.01 H new ATOM 0 HB2 LYS A 310 2.688 -7.717 7.178 1.00 62.22 H new ATOM 0 HB3 LYS A 310 3.373 -7.491 5.581 1.00 62.22 H new ATOM 0 HG2 LYS A 310 4.555 -5.498 6.281 1.00 63.13 H new ATOM 0 HG3 LYS A 310 3.708 -5.462 7.815 1.00 63.13 H new ATOM 0 HD2 LYS A 310 5.237 -7.956 7.139 1.00 73.30 H new ATOM 0 HD3 LYS A 310 6.165 -6.527 7.549 1.00 73.30 H new ATOM 0 HE2 LYS A 310 5.874 -7.437 9.658 1.00 22.12 H new ATOM 0 HE3 LYS A 310 4.489 -6.366 9.593 1.00 22.12 H new ATOM 0 HZ1 LYS A 310 4.235 -8.864 10.272 1.00 33.22 H new ATOM 0 HZ2 LYS A 310 3.034 -8.092 9.353 1.00 33.22 H new ATOM 0 HZ3 LYS A 310 4.160 -9.111 8.594 1.00 33.22 H new ATOM 197 N LYS A 311 1.470 -4.481 7.793 1.00 43.04 N ATOM 198 CA LYS A 311 0.860 -3.889 8.978 1.00 64.11 C ATOM 199 C LYS A 311 -0.396 -3.107 8.610 1.00 3.22 C ATOM 200 O LYS A 311 -1.251 -2.852 9.458 1.00 31.23 O ATOM 201 CB LYS A 311 1.859 -2.970 9.685 1.00 21.11 C ATOM 202 CG LYS A 311 2.992 -3.714 10.370 1.00 55.10 C ATOM 203 CD LYS A 311 4.238 -2.853 10.480 1.00 10.33 C ATOM 204 CE LYS A 311 4.114 -1.833 11.602 1.00 10.51 C ATOM 205 NZ LYS A 311 5.397 -1.118 11.847 1.00 11.42 N ATOM 0 H LYS A 311 2.235 -3.935 7.396 1.00 43.04 H new ATOM 0 HA LYS A 311 0.578 -4.696 9.654 1.00 64.11 H new ATOM 0 HB2 LYS A 311 2.279 -2.276 8.957 1.00 21.11 H new ATOM 0 HB3 LYS A 311 1.328 -2.372 10.426 1.00 21.11 H new ATOM 0 HG2 LYS A 311 2.675 -4.025 11.365 1.00 55.10 H new ATOM 0 HG3 LYS A 311 3.223 -4.621 9.811 1.00 55.10 H new ATOM 0 HD2 LYS A 311 5.106 -3.488 10.659 1.00 10.33 H new ATOM 0 HD3 LYS A 311 4.410 -2.337 9.535 1.00 10.33 H new ATOM 0 HE2 LYS A 311 3.338 -1.110 11.351 1.00 10.51 H new ATOM 0 HE3 LYS A 311 3.798 -2.336 12.516 1.00 10.51 H new ATOM 0 HZ1 LYS A 311 5.270 -0.432 12.618 1.00 11.42 H new ATOM 0 HZ2 LYS A 311 6.132 -1.805 12.111 1.00 11.42 H new ATOM 0 HZ3 LYS A 311 5.686 -0.617 10.983 1.00 11.42 H new ATOM 219 N CYS A 312 -0.501 -2.728 7.341 1.00 33.12 N ATOM 220 CA CYS A 312 -1.653 -1.976 6.861 1.00 55.23 C ATOM 221 C CYS A 312 -2.956 -2.668 7.249 1.00 34.12 C ATOM 222 O CYS A 312 -3.023 -3.896 7.325 1.00 40.55 O ATOM 223 CB CYS A 312 -1.584 -1.811 5.341 1.00 63.00 C ATOM 224 SG CYS A 312 -2.362 -0.285 4.721 1.00 30.14 S ATOM 0 H CYS A 312 0.198 -2.930 6.626 1.00 33.12 H new ATOM 0 HA CYS A 312 -1.632 -0.992 7.329 1.00 55.23 H new ATOM 0 HB2 CYS A 312 -0.539 -1.824 5.032 1.00 63.00 H new ATOM 0 HB3 CYS A 312 -2.066 -2.668 4.871 1.00 63.00 H new ATOM 0 HG CYS A 312 -3.654 -0.384 4.823 1.00 30.14 H new ATOM 229 N THR A 313 -3.992 -1.872 7.495 1.00 35.33 N ATOM 230 CA THR A 313 -5.294 -2.407 7.876 1.00 25.04 C ATOM 231 C THR A 313 -6.237 -2.465 6.680 1.00 33.04 C ATOM 232 O THR A 313 -7.120 -3.320 6.615 1.00 62.34 O ATOM 233 CB THR A 313 -5.944 -1.563 8.989 1.00 34.10 C ATOM 234 OG1 THR A 313 -7.154 -2.186 9.433 1.00 30.32 O ATOM 235 CG2 THR A 313 -6.244 -0.156 8.495 1.00 74.42 C ATOM 0 H THR A 313 -3.955 -0.854 7.437 1.00 35.33 H new ATOM 0 HA THR A 313 -5.124 -3.417 8.249 1.00 25.04 H new ATOM 0 HB THR A 313 -5.243 -1.497 9.821 1.00 34.10 H new ATOM 0 HG1 THR A 313 -7.560 -1.644 10.141 1.00 30.32 H new ATOM 0 HG21 THR A 313 -6.703 0.421 9.298 1.00 74.42 H new ATOM 0 HG22 THR A 313 -5.317 0.326 8.185 1.00 74.42 H new ATOM 0 HG23 THR A 313 -6.928 -0.206 7.648 1.00 74.42 H new ATOM 243 N TYR A 314 -6.044 -1.551 5.737 1.00 42.41 N ATOM 244 CA TYR A 314 -6.880 -1.496 4.543 1.00 1.21 C ATOM 245 C TYR A 314 -6.792 -2.801 3.757 1.00 45.12 C ATOM 246 O TYR A 314 -7.801 -3.461 3.513 1.00 24.43 O ATOM 247 CB TYR A 314 -6.461 -0.323 3.654 1.00 31.52 C ATOM 248 CG TYR A 314 -6.289 0.975 4.408 1.00 1.50 C ATOM 249 CD1 TYR A 314 -7.280 1.443 5.263 1.00 21.11 C ATOM 250 CD2 TYR A 314 -5.134 1.736 4.267 1.00 24.31 C ATOM 251 CE1 TYR A 314 -7.127 2.630 5.953 1.00 42.04 C ATOM 252 CE2 TYR A 314 -4.971 2.924 4.954 1.00 73.54 C ATOM 253 CZ TYR A 314 -5.971 3.367 5.796 1.00 73.42 C ATOM 254 OH TYR A 314 -5.814 4.548 6.482 1.00 73.01 O ATOM 0 H TYR A 314 -5.316 -0.838 5.775 1.00 42.41 H new ATOM 0 HA TYR A 314 -7.913 -1.352 4.860 1.00 1.21 H new ATOM 0 HB2 TYR A 314 -5.524 -0.572 3.156 1.00 31.52 H new ATOM 0 HB3 TYR A 314 -7.209 -0.184 2.874 1.00 31.52 H new ATOM 0 HD1 TYR A 314 -8.186 0.868 5.390 1.00 21.11 H new ATOM 0 HD2 TYR A 314 -4.350 1.392 3.609 1.00 24.31 H new ATOM 0 HE1 TYR A 314 -7.908 2.979 6.612 1.00 42.04 H new ATOM 0 HE2 TYR A 314 -4.067 3.502 4.833 1.00 73.54 H new ATOM 0 HH TYR A 314 -4.944 4.942 6.260 1.00 73.01 H new ATOM 264 N GLY A 315 -5.575 -3.166 3.363 1.00 2.00 N ATOM 265 CA GLY A 315 -5.376 -4.390 2.609 1.00 72.11 C ATOM 266 C GLY A 315 -5.862 -4.275 1.178 1.00 43.54 C ATOM 267 O GLY A 315 -5.062 -4.115 0.255 1.00 62.24 O ATOM 0 H GLY A 315 -4.724 -2.636 3.553 1.00 2.00 H new ATOM 0 HA2 GLY A 315 -4.316 -4.646 2.610 1.00 72.11 H new ATOM 0 HA3 GLY A 315 -5.901 -5.207 3.103 1.00 72.11 H new ATOM 271 N ILE A 316 -7.175 -4.358 0.991 1.00 4.55 N ATOM 272 CA ILE A 316 -7.764 -4.263 -0.338 1.00 55.41 C ATOM 273 C ILE A 316 -8.269 -2.851 -0.615 1.00 41.45 C ATOM 274 O ILE A 316 -8.373 -2.431 -1.769 1.00 73.43 O ATOM 275 CB ILE A 316 -8.930 -5.255 -0.509 1.00 53.52 C ATOM 276 CG1 ILE A 316 -8.472 -6.675 -0.175 1.00 31.40 C ATOM 277 CG2 ILE A 316 -9.478 -5.189 -1.927 1.00 4.41 C ATOM 278 CD1 ILE A 316 -9.602 -7.680 -0.135 1.00 33.23 C ATOM 0 H ILE A 316 -7.851 -4.491 1.743 1.00 4.55 H new ATOM 0 HA ILE A 316 -6.978 -4.512 -1.051 1.00 55.41 H new ATOM 0 HB ILE A 316 -9.727 -4.979 0.181 1.00 53.52 H new ATOM 0 HG12 ILE A 316 -7.738 -6.995 -0.915 1.00 31.40 H new ATOM 0 HG13 ILE A 316 -7.968 -6.668 0.792 1.00 31.40 H new ATOM 0 HG21 ILE A 316 -10.301 -5.896 -2.032 1.00 4.41 H new ATOM 0 HG22 ILE A 316 -9.837 -4.180 -2.132 1.00 4.41 H new ATOM 0 HG23 ILE A 316 -8.689 -5.444 -2.634 1.00 4.41 H new ATOM 0 HD11 ILE A 316 -9.204 -8.665 0.108 1.00 33.23 H new ATOM 0 HD12 ILE A 316 -10.326 -7.384 0.624 1.00 33.23 H new ATOM 0 HD13 ILE A 316 -10.092 -7.716 -1.108 1.00 33.23 H new ATOM 290 N LYS A 317 -8.578 -2.118 0.449 1.00 23.34 N ATOM 291 CA LYS A 317 -9.069 -0.752 0.323 1.00 41.44 C ATOM 292 C LYS A 317 -7.942 0.253 0.545 1.00 12.22 C ATOM 293 O LYS A 317 -8.185 1.396 0.938 1.00 23.54 O ATOM 294 CB LYS A 317 -10.199 -0.497 1.323 1.00 63.33 C ATOM 295 CG LYS A 317 -9.767 -0.632 2.773 1.00 73.42 C ATOM 296 CD LYS A 317 -10.965 -0.725 3.704 1.00 62.33 C ATOM 297 CE LYS A 317 -11.494 -2.149 3.791 1.00 70.13 C ATOM 298 NZ LYS A 317 -10.690 -2.983 4.727 1.00 63.01 N ATOM 0 H LYS A 317 -8.497 -2.449 1.410 1.00 23.34 H new ATOM 0 HA LYS A 317 -9.454 -0.624 -0.689 1.00 41.44 H new ATOM 0 HB2 LYS A 317 -10.596 0.505 1.162 1.00 63.33 H new ATOM 0 HB3 LYS A 317 -11.011 -1.197 1.128 1.00 63.33 H new ATOM 0 HG2 LYS A 317 -9.146 -1.520 2.888 1.00 73.42 H new ATOM 0 HG3 LYS A 317 -9.153 0.224 3.052 1.00 73.42 H new ATOM 0 HD2 LYS A 317 -10.682 -0.379 4.698 1.00 62.33 H new ATOM 0 HD3 LYS A 317 -11.755 -0.063 3.349 1.00 62.33 H new ATOM 0 HE2 LYS A 317 -12.533 -2.131 4.121 1.00 70.13 H new ATOM 0 HE3 LYS A 317 -11.483 -2.602 2.800 1.00 70.13 H new ATOM 0 HZ1 LYS A 317 -11.175 -3.888 4.890 1.00 63.01 H new ATOM 0 HZ2 LYS A 317 -9.752 -3.162 4.314 1.00 63.01 H new ATOM 0 HZ3 LYS A 317 -10.580 -2.482 5.632 1.00 63.01 H new ATOM 312 N CYS A 318 -6.712 -0.178 0.291 1.00 73.42 N ATOM 313 CA CYS A 318 -5.548 0.684 0.463 1.00 61.12 C ATOM 314 C CYS A 318 -5.355 1.585 -0.754 1.00 22.52 C ATOM 315 O CYS A 318 -5.666 1.199 -1.881 1.00 21.42 O ATOM 316 CB CYS A 318 -4.293 -0.160 0.691 1.00 65.41 C ATOM 317 SG CYS A 318 -2.812 0.811 1.116 1.00 4.22 S ATOM 0 H CYS A 318 -6.495 -1.120 -0.035 1.00 73.42 H new ATOM 0 HA CYS A 318 -5.718 1.314 1.336 1.00 61.12 H new ATOM 0 HB2 CYS A 318 -4.488 -0.874 1.491 1.00 65.41 H new ATOM 0 HB3 CYS A 318 -4.089 -0.739 -0.210 1.00 65.41 H new ATOM 0 HG CYS A 318 -1.801 0.390 0.415 1.00 4.22 H new ATOM 322 N ARG A 319 -4.838 2.786 -0.516 1.00 72.32 N ATOM 323 CA ARG A 319 -4.603 3.743 -1.591 1.00 71.35 C ATOM 324 C ARG A 319 -3.158 3.673 -2.075 1.00 62.53 C ATOM 325 O ARG A 319 -2.587 4.676 -2.505 1.00 62.32 O ATOM 326 CB ARG A 319 -4.926 5.162 -1.120 1.00 35.41 C ATOM 327 CG ARG A 319 -6.292 5.288 -0.464 1.00 4.51 C ATOM 328 CD ARG A 319 -7.415 5.099 -1.471 1.00 40.15 C ATOM 329 NE ARG A 319 -7.519 6.227 -2.393 1.00 63.12 N ATOM 330 CZ ARG A 319 -8.330 6.245 -3.445 1.00 20.51 C ATOM 331 NH1 ARG A 319 -9.105 5.200 -3.705 1.00 51.33 N ATOM 332 NH2 ARG A 319 -8.370 7.308 -4.237 1.00 65.53 N ATOM 0 H ARG A 319 -4.574 3.119 0.411 1.00 72.32 H new ATOM 0 HA ARG A 319 -5.260 3.485 -2.422 1.00 71.35 H new ATOM 0 HB2 ARG A 319 -4.161 5.484 -0.413 1.00 35.41 H new ATOM 0 HB3 ARG A 319 -4.878 5.839 -1.973 1.00 35.41 H new ATOM 0 HG2 ARG A 319 -6.385 4.546 0.329 1.00 4.51 H new ATOM 0 HG3 ARG A 319 -6.383 6.268 0.004 1.00 4.51 H new ATOM 0 HD2 ARG A 319 -7.244 4.183 -2.037 1.00 40.15 H new ATOM 0 HD3 ARG A 319 -8.360 4.975 -0.942 1.00 40.15 H new ATOM 0 HE ARG A 319 -6.937 7.046 -2.220 1.00 63.12 H new ATOM 0 HH11 ARG A 319 -9.079 4.382 -3.097 1.00 51.33 H new ATOM 0 HH12 ARG A 319 -9.727 5.215 -4.513 1.00 51.33 H new ATOM 0 HH21 ARG A 319 -7.777 8.114 -4.039 1.00 65.53 H new ATOM 0 HH22 ARG A 319 -8.994 7.319 -5.044 1.00 65.53 H new ATOM 346 N PHE A 320 -2.571 2.483 -2.002 1.00 30.34 N ATOM 347 CA PHE A 320 -1.192 2.281 -2.430 1.00 53.41 C ATOM 348 C PHE A 320 -0.989 0.867 -2.964 1.00 52.03 C ATOM 349 O PHE A 320 -1.891 0.032 -2.902 1.00 74.04 O ATOM 350 CB PHE A 320 -0.232 2.544 -1.269 1.00 22.21 C ATOM 351 CG PHE A 320 0.351 3.928 -1.273 1.00 32.15 C ATOM 352 CD1 PHE A 320 -0.338 4.985 -0.701 1.00 31.24 C ATOM 353 CD2 PHE A 320 1.587 4.172 -1.849 1.00 10.43 C ATOM 354 CE1 PHE A 320 0.195 6.261 -0.702 1.00 33.21 C ATOM 355 CE2 PHE A 320 2.125 5.445 -1.853 1.00 11.14 C ATOM 356 CZ PHE A 320 1.428 6.491 -1.280 1.00 11.24 C ATOM 0 H PHE A 320 -3.030 1.643 -1.650 1.00 30.34 H new ATOM 0 HA PHE A 320 -0.980 2.986 -3.234 1.00 53.41 H new ATOM 0 HB2 PHE A 320 -0.760 2.384 -0.329 1.00 22.21 H new ATOM 0 HB3 PHE A 320 0.579 1.817 -1.307 1.00 22.21 H new ATOM 0 HD1 PHE A 320 -1.303 4.810 -0.249 1.00 31.24 H new ATOM 0 HD2 PHE A 320 2.136 3.359 -2.300 1.00 10.43 H new ATOM 0 HE1 PHE A 320 -0.352 7.076 -0.252 1.00 33.21 H new ATOM 0 HE2 PHE A 320 3.090 5.622 -2.304 1.00 11.14 H new ATOM 0 HZ PHE A 320 1.846 7.487 -1.284 1.00 11.24 H new ATOM 366 N PHE A 321 0.203 0.606 -3.491 1.00 31.53 N ATOM 367 CA PHE A 321 0.525 -0.707 -4.037 1.00 61.40 C ATOM 368 C PHE A 321 1.073 -1.630 -2.952 1.00 61.02 C ATOM 369 O PHE A 321 2.036 -1.292 -2.263 1.00 34.03 O ATOM 370 CB PHE A 321 1.544 -0.575 -5.171 1.00 22.04 C ATOM 371 CG PHE A 321 1.881 -1.882 -5.831 1.00 54.23 C ATOM 372 CD1 PHE A 321 0.904 -2.612 -6.488 1.00 30.31 C ATOM 373 CD2 PHE A 321 3.174 -2.379 -5.795 1.00 55.21 C ATOM 374 CE1 PHE A 321 1.210 -3.815 -7.096 1.00 14.04 C ATOM 375 CE2 PHE A 321 3.485 -3.582 -6.402 1.00 3.44 C ATOM 376 CZ PHE A 321 2.503 -4.300 -7.053 1.00 75.11 C ATOM 0 H PHE A 321 0.961 1.286 -3.551 1.00 31.53 H new ATOM 0 HA PHE A 321 -0.393 -1.143 -4.430 1.00 61.40 H new ATOM 0 HB2 PHE A 321 1.153 0.112 -5.922 1.00 22.04 H new ATOM 0 HB3 PHE A 321 2.458 -0.130 -4.777 1.00 22.04 H new ATOM 0 HD1 PHE A 321 -0.108 -2.237 -6.526 1.00 30.31 H new ATOM 0 HD2 PHE A 321 3.947 -1.821 -5.288 1.00 55.21 H new ATOM 0 HE1 PHE A 321 0.439 -4.375 -7.604 1.00 14.04 H new ATOM 0 HE2 PHE A 321 4.496 -3.959 -6.366 1.00 3.44 H new ATOM 0 HZ PHE A 321 2.745 -5.239 -7.528 1.00 75.11 H new ATOM 386 N HIS A 322 0.451 -2.795 -2.805 1.00 53.12 N ATOM 387 CA HIS A 322 0.875 -3.767 -1.803 1.00 41.12 C ATOM 388 C HIS A 322 1.820 -4.798 -2.413 1.00 22.45 C ATOM 389 O HIS A 322 1.818 -5.041 -3.619 1.00 35.32 O ATOM 390 CB HIS A 322 -0.340 -4.469 -1.196 1.00 14.12 C ATOM 391 CG HIS A 322 -0.928 -3.743 -0.025 1.00 70.03 C ATOM 392 ND1 HIS A 322 -0.614 -4.046 1.283 1.00 70.13 N ATOM 393 CD2 HIS A 322 -1.814 -2.721 0.029 1.00 23.33 C ATOM 394 CE1 HIS A 322 -1.282 -3.242 2.091 1.00 74.51 C ATOM 395 NE2 HIS A 322 -2.018 -2.429 1.355 1.00 34.13 N ATOM 0 H HIS A 322 -0.348 -3.089 -3.367 1.00 53.12 H new ATOM 0 HA HIS A 322 1.407 -3.232 -1.016 1.00 41.12 H new ATOM 0 HB2 HIS A 322 -1.105 -4.583 -1.964 1.00 14.12 H new ATOM 0 HB3 HIS A 322 -0.051 -5.472 -0.883 1.00 14.12 H new ATOM 0 HD1 HIS A 322 0.033 -4.777 1.580 1.00 70.13 H new ATOM 0 HD2 HIS A 322 -2.275 -2.227 -0.814 1.00 23.33 H new ATOM 0 HE1 HIS A 322 -1.234 -3.248 3.170 1.00 74.51 H new ATOM 404 N PRO A 323 2.650 -5.418 -1.560 1.00 11.11 N ATOM 405 CA PRO A 323 3.615 -6.432 -1.991 1.00 44.14 C ATOM 406 C PRO A 323 2.940 -7.727 -2.430 1.00 63.13 C ATOM 407 O PRO A 323 3.414 -8.408 -3.339 1.00 1.31 O ATOM 408 CB PRO A 323 4.465 -6.669 -0.740 1.00 32.01 C ATOM 409 CG PRO A 323 3.576 -6.296 0.397 1.00 45.54 C ATOM 410 CD PRO A 323 2.707 -5.177 -0.108 1.00 32.22 C ATOM 0 HA PRO A 323 4.190 -6.104 -2.857 1.00 44.14 H new ATOM 0 HB2 PRO A 323 4.784 -7.709 -0.669 1.00 32.01 H new ATOM 0 HB3 PRO A 323 5.368 -6.059 -0.753 1.00 32.01 H new ATOM 0 HG2 PRO A 323 2.972 -7.146 0.716 1.00 45.54 H new ATOM 0 HG3 PRO A 323 4.160 -5.978 1.261 1.00 45.54 H new ATOM 0 HD2 PRO A 323 1.715 -5.204 0.343 1.00 32.22 H new ATOM 0 HD3 PRO A 323 3.135 -4.201 0.121 1.00 32.22 H new ATOM 418 N GLU A 324 1.831 -8.061 -1.779 1.00 13.15 N ATOM 419 CA GLU A 324 1.091 -9.275 -2.102 1.00 13.41 C ATOM 420 C GLU A 324 -0.199 -8.943 -2.846 1.00 73.32 C ATOM 421 O GLU A 324 -0.707 -9.755 -3.622 1.00 2.34 O ATOM 422 CB GLU A 324 0.771 -10.058 -0.827 1.00 32.20 C ATOM 423 CG GLU A 324 1.992 -10.361 0.025 1.00 40.50 C ATOM 424 CD GLU A 324 1.630 -10.776 1.437 1.00 72.11 C ATOM 425 OE1 GLU A 324 0.604 -10.286 1.954 1.00 32.35 O ATOM 426 OE2 GLU A 324 2.371 -11.591 2.026 1.00 74.12 O ATOM 0 H GLU A 324 1.425 -7.508 -1.024 1.00 13.15 H new ATOM 0 HA GLU A 324 1.716 -9.890 -2.750 1.00 13.41 H new ATOM 0 HB2 GLU A 324 0.055 -9.490 -0.232 1.00 32.20 H new ATOM 0 HB3 GLU A 324 0.287 -10.996 -1.099 1.00 32.20 H new ATOM 0 HG2 GLU A 324 2.571 -11.156 -0.446 1.00 40.50 H new ATOM 0 HG3 GLU A 324 2.632 -9.480 0.062 1.00 40.50 H new