USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 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 -160:sc= -7.62! USER MOD Set 1.2: A 312 CYS SG : rot -175:sc= 0.0171 USER MOD Set 1.3: A 318 CYS SG : rot -145:sc= -1.79! USER MOD Set 1.4: A 322 HIS : no HE2:sc= -2.97 X(o=-12,f=-12) 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= -2.39 X(o=-2.4,f=-2.7) USER MOD Single : A 308 TYR OH : rot 180:sc= 0 USER MOD Single : A 310 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 300 7.335 9.626 -2.185 1.00 32.23 N ATOM 13 CA GLU A 300 7.073 8.443 -2.997 1.00 32.15 C ATOM 14 C GLU A 300 5.618 8.001 -2.862 1.00 41.01 C ATOM 15 O GLU A 300 5.261 7.280 -1.930 1.00 72.24 O ATOM 16 CB GLU A 300 8.005 7.300 -2.586 1.00 73.04 C ATOM 17 CG GLU A 300 8.119 7.118 -1.083 1.00 5.33 C ATOM 18 CD GLU A 300 9.150 8.040 -0.460 1.00 40.44 C ATOM 19 OE1 GLU A 300 8.940 8.470 0.694 1.00 65.15 O ATOM 20 OE2 GLU A 300 10.163 8.334 -1.128 1.00 5.02 O ATOM 0 HA GLU A 300 7.261 8.700 -4.040 1.00 32.15 H new ATOM 0 HB2 GLU A 300 7.645 6.372 -3.030 1.00 73.04 H new ATOM 0 HB3 GLU A 300 8.997 7.486 -2.997 1.00 73.04 H new ATOM 0 HG2 GLU A 300 7.148 7.302 -0.624 1.00 5.33 H new ATOM 0 HG3 GLU A 300 8.384 6.083 -0.865 1.00 5.33 H new ATOM 28 N HIS A 301 4.784 8.439 -3.799 1.00 53.42 N ATOM 29 CA HIS A 301 3.368 8.090 -3.786 1.00 42.53 C ATOM 30 C HIS A 301 3.135 6.744 -4.464 1.00 34.14 C ATOM 31 O HIS A 301 2.438 5.881 -3.929 1.00 53.12 O ATOM 32 CB HIS A 301 2.547 9.176 -4.484 1.00 33.44 C ATOM 33 CG HIS A 301 1.070 9.033 -4.280 1.00 4.14 C ATOM 34 ND1 HIS A 301 0.382 9.684 -3.278 1.00 63.20 N ATOM 35 CD2 HIS A 301 0.148 8.310 -4.958 1.00 20.40 C ATOM 36 CE1 HIS A 301 -0.898 9.366 -3.347 1.00 71.10 C ATOM 37 NE2 HIS A 301 -1.067 8.534 -4.358 1.00 30.41 N ATOM 0 H HIS A 301 5.064 9.036 -4.577 1.00 53.42 H new ATOM 0 HA HIS A 301 3.047 8.014 -2.747 1.00 42.53 H new ATOM 0 HB2 HIS A 301 2.864 10.152 -4.116 1.00 33.44 H new ATOM 0 HB3 HIS A 301 2.762 9.153 -5.552 1.00 33.44 H new ATOM 0 HD2 HIS A 301 0.333 7.675 -5.812 1.00 20.40 H new ATOM 0 HE1 HIS A 301 -1.675 9.726 -2.688 1.00 71.10 H new ATOM 0 HE2 HIS A 301 -1.955 8.124 -4.647 1.00 30.41 H new ATOM 46 N ARG A 302 3.721 6.571 -5.644 1.00 73.12 N ATOM 47 CA ARG A 302 3.574 5.331 -6.395 1.00 44.14 C ATOM 48 C ARG A 302 4.919 4.625 -6.546 1.00 70.14 C ATOM 49 O ARG A 302 4.977 3.407 -6.720 1.00 10.31 O ATOM 50 CB ARG A 302 2.977 5.613 -7.775 1.00 63.12 C ATOM 51 CG ARG A 302 3.768 6.626 -8.587 1.00 24.05 C ATOM 52 CD ARG A 302 3.557 6.432 -10.079 1.00 72.05 C ATOM 53 NE ARG A 302 3.963 5.100 -10.522 1.00 41.53 N ATOM 54 CZ ARG A 302 5.229 4.739 -10.699 1.00 14.21 C ATOM 55 NH1 ARG A 302 6.206 5.605 -10.473 1.00 4.34 N ATOM 56 NH2 ARG A 302 5.518 3.509 -11.103 1.00 44.02 N ATOM 0 H ARG A 302 4.302 7.274 -6.100 1.00 73.12 H new ATOM 0 HA ARG A 302 2.899 4.678 -5.841 1.00 44.14 H new ATOM 0 HB2 ARG A 302 2.918 4.679 -8.334 1.00 63.12 H new ATOM 0 HB3 ARG A 302 1.956 5.976 -7.653 1.00 63.12 H new ATOM 0 HG2 ARG A 302 3.467 7.635 -8.304 1.00 24.05 H new ATOM 0 HG3 ARG A 302 4.829 6.532 -8.353 1.00 24.05 H new ATOM 0 HD2 ARG A 302 2.506 6.589 -10.320 1.00 72.05 H new ATOM 0 HD3 ARG A 302 4.125 7.185 -10.626 1.00 72.05 H new ATOM 0 HE ARG A 302 3.235 4.410 -10.705 1.00 41.53 H new ATOM 0 HH11 ARG A 302 5.987 6.551 -10.162 1.00 4.34 H new ATOM 0 HH12 ARG A 302 7.177 5.325 -10.610 1.00 4.34 H new ATOM 0 HH21 ARG A 302 4.768 2.840 -11.278 1.00 44.02 H new ATOM 0 HH22 ARG A 302 6.490 3.232 -11.239 1.00 44.02 H new ATOM 70 N LYS A 303 5.997 5.397 -6.479 1.00 2.11 N ATOM 71 CA LYS A 303 7.342 4.848 -6.606 1.00 75.42 C ATOM 72 C LYS A 303 7.547 3.683 -5.644 1.00 24.24 C ATOM 73 O LYS A 303 7.993 2.607 -6.043 1.00 62.23 O ATOM 74 CB LYS A 303 8.387 5.934 -6.339 1.00 73.25 C ATOM 75 CG LYS A 303 8.296 7.111 -7.294 1.00 45.42 C ATOM 76 CD LYS A 303 9.646 7.785 -7.479 1.00 25.43 C ATOM 77 CE LYS A 303 9.923 8.790 -6.371 1.00 42.31 C ATOM 78 NZ LYS A 303 11.383 8.989 -6.155 1.00 42.25 N ATOM 0 H LYS A 303 5.966 6.407 -6.337 1.00 2.11 H new ATOM 0 HA LYS A 303 7.462 4.480 -7.625 1.00 75.42 H new ATOM 0 HB2 LYS A 303 8.271 6.296 -5.317 1.00 73.25 H new ATOM 0 HB3 LYS A 303 9.382 5.495 -6.410 1.00 73.25 H new ATOM 0 HG2 LYS A 303 7.924 6.769 -8.260 1.00 45.42 H new ATOM 0 HG3 LYS A 303 7.576 7.835 -6.913 1.00 45.42 H new ATOM 0 HD2 LYS A 303 10.432 7.030 -7.492 1.00 25.43 H new ATOM 0 HD3 LYS A 303 9.673 8.290 -8.445 1.00 25.43 H new ATOM 0 HE2 LYS A 303 9.460 9.744 -6.622 1.00 42.31 H new ATOM 0 HE3 LYS A 303 9.462 8.446 -5.445 1.00 42.31 H new ATOM 0 HZ1 LYS A 303 11.530 9.681 -5.392 1.00 42.25 H new ATOM 0 HZ2 LYS A 303 11.821 8.084 -5.891 1.00 42.25 H new ATOM 0 HZ3 LYS A 303 11.819 9.342 -7.031 1.00 42.25 H new ATOM 92 N GLN A 304 7.218 3.904 -4.375 1.00 32.41 N ATOM 93 CA GLN A 304 7.365 2.871 -3.356 1.00 24.01 C ATOM 94 C GLN A 304 6.013 2.269 -2.991 1.00 74.12 C ATOM 95 O GLN A 304 4.958 2.855 -3.236 1.00 21.33 O ATOM 96 CB GLN A 304 8.033 3.449 -2.107 1.00 53.43 C ATOM 97 CG GLN A 304 9.552 3.402 -2.153 1.00 3.23 C ATOM 98 CD GLN A 304 10.087 1.996 -2.332 1.00 42.02 C ATOM 99 OE1 GLN A 304 10.248 1.520 -3.457 1.00 64.23 O ATOM 100 NE2 GLN A 304 10.368 1.322 -1.224 1.00 3.34 N ATOM 0 H GLN A 304 6.848 4.789 -4.028 1.00 32.41 H new ATOM 0 HA GLN A 304 7.995 2.081 -3.764 1.00 24.01 H new ATOM 0 HB2 GLN A 304 7.713 4.483 -1.980 1.00 53.43 H new ATOM 0 HB3 GLN A 304 7.687 2.898 -1.232 1.00 53.43 H new ATOM 0 HG2 GLN A 304 9.906 4.028 -2.972 1.00 3.23 H new ATOM 0 HG3 GLN A 304 9.953 3.825 -1.232 1.00 3.23 H new ATOM 0 HE21 GLN A 304 10.219 1.755 -0.312 1.00 3.34 H new ATOM 0 HE22 GLN A 304 10.733 0.371 -1.284 1.00 3.34 H new ATOM 109 N PRO A 305 6.041 1.069 -2.393 1.00 23.31 N ATOM 110 CA PRO A 305 4.825 0.360 -1.982 1.00 2.41 C ATOM 111 C PRO A 305 4.128 1.039 -0.807 1.00 21.32 C ATOM 112 O PRO A 305 4.520 2.127 -0.384 1.00 25.51 O ATOM 113 CB PRO A 305 5.341 -1.021 -1.571 1.00 70.13 C ATOM 114 CG PRO A 305 6.762 -0.795 -1.184 1.00 2.11 C ATOM 115 CD PRO A 305 7.262 0.311 -2.071 1.00 11.40 C ATOM 0 HA PRO A 305 4.081 0.332 -2.778 1.00 2.41 H new ATOM 0 HB2 PRO A 305 4.764 -1.428 -0.740 1.00 70.13 H new ATOM 0 HB3 PRO A 305 5.263 -1.733 -2.392 1.00 70.13 H new ATOM 0 HG2 PRO A 305 6.841 -0.518 -0.133 1.00 2.11 H new ATOM 0 HG3 PRO A 305 7.352 -1.701 -1.320 1.00 2.11 H new ATOM 0 HD2 PRO A 305 7.998 0.933 -1.562 1.00 11.40 H new ATOM 0 HD3 PRO A 305 7.741 -0.079 -2.969 1.00 11.40 H new ATOM 123 N CYS A 306 3.093 0.390 -0.285 1.00 10.32 N ATOM 124 CA CYS A 306 2.340 0.931 0.841 1.00 42.43 C ATOM 125 C CYS A 306 3.275 1.324 1.982 1.00 24.43 C ATOM 126 O CYS A 306 4.399 0.833 2.093 1.00 4.41 O ATOM 127 CB CYS A 306 1.316 -0.093 1.335 1.00 3.22 C ATOM 128 SG CYS A 306 -0.417 0.401 1.067 1.00 30.42 S ATOM 0 H CYS A 306 2.756 -0.511 -0.623 1.00 10.32 H new ATOM 0 HA CYS A 306 1.816 1.824 0.501 1.00 42.43 H new ATOM 0 HB2 CYS A 306 1.494 -1.042 0.830 1.00 3.22 H new ATOM 0 HB3 CYS A 306 1.474 -0.264 2.400 1.00 3.22 H new ATOM 0 HG CYS A 306 -1.191 -0.286 1.854 1.00 30.42 H new ATOM 133 N PRO A 307 2.801 2.228 2.850 1.00 12.52 N ATOM 134 CA PRO A 307 3.576 2.706 3.999 1.00 45.23 C ATOM 135 C PRO A 307 3.755 1.632 5.065 1.00 25.43 C ATOM 136 O PRO A 307 4.785 1.578 5.740 1.00 72.54 O ATOM 137 CB PRO A 307 2.732 3.863 4.541 1.00 65.32 C ATOM 138 CG PRO A 307 1.343 3.554 4.104 1.00 33.31 C ATOM 139 CD PRO A 307 1.470 2.855 2.780 1.00 62.43 C ATOM 0 HA PRO A 307 4.588 2.995 3.715 1.00 45.23 H new ATOM 0 HB2 PRO A 307 2.800 3.928 5.627 1.00 65.32 H new ATOM 0 HB3 PRO A 307 3.069 4.820 4.142 1.00 65.32 H new ATOM 0 HG2 PRO A 307 0.837 2.921 4.832 1.00 33.31 H new ATOM 0 HG3 PRO A 307 0.752 4.465 4.009 1.00 33.31 H new ATOM 0 HD2 PRO A 307 0.684 2.113 2.640 1.00 62.43 H new ATOM 0 HD3 PRO A 307 1.399 3.555 1.948 1.00 62.43 H new ATOM 147 N TYR A 308 2.748 0.778 5.214 1.00 65.23 N ATOM 148 CA TYR A 308 2.794 -0.294 6.200 1.00 23.43 C ATOM 149 C TYR A 308 2.688 -1.659 5.526 1.00 45.03 C ATOM 150 O TYR A 308 3.423 -2.588 5.861 1.00 34.51 O ATOM 151 CB TYR A 308 1.665 -0.127 7.219 1.00 63.25 C ATOM 152 CG TYR A 308 1.941 0.935 8.259 1.00 21.31 C ATOM 153 CD1 TYR A 308 3.107 0.908 9.015 1.00 51.32 C ATOM 154 CD2 TYR A 308 1.036 1.964 8.487 1.00 71.45 C ATOM 155 CE1 TYR A 308 3.362 1.877 9.967 1.00 72.42 C ATOM 156 CE2 TYR A 308 1.284 2.937 9.436 1.00 71.44 C ATOM 157 CZ TYR A 308 2.447 2.888 10.173 1.00 24.04 C ATOM 158 OH TYR A 308 2.699 3.854 11.121 1.00 62.11 O ATOM 0 H TYR A 308 1.890 0.808 4.664 1.00 65.23 H new ATOM 0 HA TYR A 308 3.752 -0.237 6.717 1.00 23.43 H new ATOM 0 HB2 TYR A 308 0.745 0.123 6.691 1.00 63.25 H new ATOM 0 HB3 TYR A 308 1.496 -1.080 7.721 1.00 63.25 H new ATOM 0 HD1 TYR A 308 3.825 0.117 8.856 1.00 51.32 H new ATOM 0 HD2 TYR A 308 0.122 2.004 7.912 1.00 71.45 H new ATOM 0 HE1 TYR A 308 4.273 1.843 10.546 1.00 72.42 H new ATOM 0 HE2 TYR A 308 0.571 3.731 9.599 1.00 71.44 H new ATOM 0 HH TYR A 308 1.957 4.494 11.141 1.00 62.11 H new ATOM 168 N GLY A 309 1.770 -1.772 4.573 1.00 54.14 N ATOM 169 CA GLY A 309 1.584 -3.025 3.864 1.00 31.25 C ATOM 170 C GLY A 309 1.047 -4.123 4.762 1.00 71.12 C ATOM 171 O GLY A 309 -0.153 -4.184 5.031 1.00 64.31 O ATOM 0 H GLY A 309 1.150 -1.017 4.278 1.00 54.14 H new ATOM 0 HA2 GLY A 309 0.896 -2.870 3.033 1.00 31.25 H new ATOM 0 HA3 GLY A 309 2.535 -3.342 3.436 1.00 31.25 H new ATOM 175 N LYS A 310 1.937 -4.993 5.226 1.00 71.42 N ATOM 176 CA LYS A 310 1.548 -6.095 6.098 1.00 30.23 C ATOM 177 C LYS A 310 0.944 -5.573 7.398 1.00 34.12 C ATOM 178 O LYS A 310 0.057 -6.200 7.979 1.00 21.23 O ATOM 179 CB LYS A 310 2.756 -6.981 6.405 1.00 22.22 C ATOM 180 CG LYS A 310 3.979 -6.206 6.864 1.00 43.31 C ATOM 181 CD LYS A 310 5.034 -7.125 7.456 1.00 73.13 C ATOM 182 CE LYS A 310 4.821 -7.331 8.947 1.00 13.04 C ATOM 183 NZ LYS A 310 5.399 -8.620 9.418 1.00 74.32 N ATOM 0 H LYS A 310 2.934 -4.956 5.013 1.00 71.42 H new ATOM 0 HA LYS A 310 0.794 -6.687 5.579 1.00 30.23 H new ATOM 0 HB2 LYS A 310 2.482 -7.700 7.177 1.00 22.22 H new ATOM 0 HB3 LYS A 310 3.012 -7.553 5.513 1.00 22.22 H new ATOM 0 HG2 LYS A 310 4.403 -5.661 6.021 1.00 43.31 H new ATOM 0 HG3 LYS A 310 3.683 -5.465 7.607 1.00 43.31 H new ATOM 0 HD2 LYS A 310 5.006 -8.088 6.947 1.00 73.13 H new ATOM 0 HD3 LYS A 310 6.024 -6.702 7.284 1.00 73.13 H new ATOM 0 HE2 LYS A 310 5.277 -6.507 9.496 1.00 13.04 H new ATOM 0 HE3 LYS A 310 3.754 -7.310 9.168 1.00 13.04 H new ATOM 0 HZ1 LYS A 310 5.233 -8.722 10.439 1.00 74.32 H new ATOM 0 HZ2 LYS A 310 4.947 -9.408 8.913 1.00 74.32 H new ATOM 0 HZ3 LYS A 310 6.422 -8.631 9.231 1.00 74.32 H new ATOM 197 N LYS A 311 1.427 -4.420 7.849 1.00 73.54 N ATOM 198 CA LYS A 311 0.934 -3.812 9.078 1.00 15.04 C ATOM 199 C LYS A 311 -0.281 -2.931 8.800 1.00 42.34 C ATOM 200 O LYS A 311 -1.058 -2.623 9.704 1.00 23.22 O ATOM 201 CB LYS A 311 2.037 -2.984 9.740 1.00 32.11 C ATOM 202 CG LYS A 311 3.184 -3.821 10.280 1.00 41.13 C ATOM 203 CD LYS A 311 4.519 -3.117 10.102 1.00 4.00 C ATOM 204 CE LYS A 311 5.161 -3.470 8.769 1.00 14.11 C ATOM 205 NZ LYS A 311 6.264 -2.531 8.419 1.00 61.43 N ATOM 0 H LYS A 311 2.160 -3.888 7.381 1.00 73.54 H new ATOM 0 HA LYS A 311 0.634 -4.612 9.755 1.00 15.04 H new ATOM 0 HB2 LYS A 311 2.429 -2.270 9.015 1.00 32.11 H new ATOM 0 HB3 LYS A 311 1.605 -2.405 10.556 1.00 32.11 H new ATOM 0 HG2 LYS A 311 3.019 -4.028 11.337 1.00 41.13 H new ATOM 0 HG3 LYS A 311 3.207 -4.782 9.767 1.00 41.13 H new ATOM 0 HD2 LYS A 311 4.374 -2.038 10.163 1.00 4.00 H new ATOM 0 HD3 LYS A 311 5.190 -3.395 10.915 1.00 4.00 H new ATOM 0 HE2 LYS A 311 5.550 -4.487 8.811 1.00 14.11 H new ATOM 0 HE3 LYS A 311 4.404 -3.450 7.985 1.00 14.11 H new ATOM 0 HZ1 LYS A 311 6.676 -2.805 7.504 1.00 61.43 H new ATOM 0 HZ2 LYS A 311 5.889 -1.563 8.354 1.00 61.43 H new ATOM 0 HZ3 LYS A 311 6.998 -2.569 9.154 1.00 61.43 H new ATOM 219 N CYS A 312 -0.438 -2.528 7.544 1.00 41.34 N ATOM 220 CA CYS A 312 -1.557 -1.682 7.145 1.00 33.50 C ATOM 221 C CYS A 312 -2.881 -2.278 7.615 1.00 53.22 C ATOM 222 O CYS A 312 -2.977 -3.476 7.883 1.00 3.23 O ATOM 223 CB CYS A 312 -1.575 -1.506 5.626 1.00 23.41 C ATOM 224 SG CYS A 312 -2.413 0.010 5.063 1.00 24.12 S ATOM 0 H CYS A 312 0.196 -2.774 6.784 1.00 41.34 H new ATOM 0 HA CYS A 312 -1.429 -0.707 7.614 1.00 33.50 H new ATOM 0 HB2 CYS A 312 -0.548 -1.498 5.260 1.00 23.41 H new ATOM 0 HB3 CYS A 312 -2.067 -2.369 5.177 1.00 23.41 H new ATOM 0 HG CYS A 312 -2.463 0.021 3.764 1.00 24.12 H new ATOM 229 N THR A 313 -3.903 -1.433 7.710 1.00 10.32 N ATOM 230 CA THR A 313 -5.221 -1.873 8.148 1.00 75.32 C ATOM 231 C THR A 313 -6.142 -2.119 6.957 1.00 2.52 C ATOM 232 O THR A 313 -6.986 -3.015 6.987 1.00 24.03 O ATOM 233 CB THR A 313 -5.877 -0.841 9.084 1.00 53.11 C ATOM 234 OG1 THR A 313 -6.029 0.411 8.404 1.00 30.24 O ATOM 235 CG2 THR A 313 -5.043 -0.642 10.341 1.00 64.25 C ATOM 0 H THR A 313 -3.842 -0.439 7.489 1.00 10.32 H new ATOM 0 HA THR A 313 -5.077 -2.806 8.693 1.00 75.32 H new ATOM 0 HB THR A 313 -6.858 -1.219 9.374 1.00 53.11 H new ATOM 0 HG1 THR A 313 -6.448 1.061 9.006 1.00 30.24 H new ATOM 0 HG21 THR A 313 -5.527 0.091 10.986 1.00 64.25 H new ATOM 0 HG22 THR A 313 -4.953 -1.590 10.872 1.00 64.25 H new ATOM 0 HG23 THR A 313 -4.050 -0.285 10.066 1.00 64.25 H new ATOM 243 N TYR A 314 -5.973 -1.318 5.910 1.00 35.43 N ATOM 244 CA TYR A 314 -6.791 -1.449 4.710 1.00 31.23 C ATOM 245 C TYR A 314 -6.535 -2.784 4.019 1.00 71.32 C ATOM 246 O TYR A 314 -7.454 -3.577 3.815 1.00 42.20 O ATOM 247 CB TYR A 314 -6.502 -0.299 3.744 1.00 61.14 C ATOM 248 CG TYR A 314 -6.434 1.054 4.416 1.00 12.11 C ATOM 249 CD1 TYR A 314 -7.528 1.565 5.105 1.00 63.00 C ATOM 250 CD2 TYR A 314 -5.277 1.822 4.363 1.00 72.42 C ATOM 251 CE1 TYR A 314 -7.471 2.801 5.719 1.00 62.42 C ATOM 252 CE2 TYR A 314 -5.211 3.058 4.976 1.00 41.13 C ATOM 253 CZ TYR A 314 -6.310 3.543 5.652 1.00 12.31 C ATOM 254 OH TYR A 314 -6.250 4.774 6.264 1.00 1.25 O ATOM 0 H TYR A 314 -5.278 -0.573 5.868 1.00 35.43 H new ATOM 0 HA TYR A 314 -7.839 -1.410 5.009 1.00 31.23 H new ATOM 0 HB2 TYR A 314 -5.557 -0.491 3.236 1.00 61.14 H new ATOM 0 HB3 TYR A 314 -7.277 -0.276 2.978 1.00 61.14 H new ATOM 0 HD1 TYR A 314 -8.438 0.986 5.161 1.00 63.00 H new ATOM 0 HD2 TYR A 314 -4.414 1.446 3.833 1.00 72.42 H new ATOM 0 HE1 TYR A 314 -8.331 3.184 6.249 1.00 62.42 H new ATOM 0 HE2 TYR A 314 -4.303 3.641 4.926 1.00 41.13 H new ATOM 0 HH TYR A 314 -5.363 5.166 6.124 1.00 1.25 H new ATOM 264 N GLY A 315 -5.278 -3.027 3.661 1.00 24.42 N ATOM 265 CA GLY A 315 -4.922 -4.268 2.997 1.00 12.32 C ATOM 266 C GLY A 315 -5.394 -4.312 1.558 1.00 14.23 C ATOM 267 O GLY A 315 -4.605 -4.122 0.632 1.00 4.03 O ATOM 0 H GLY A 315 -4.500 -2.387 3.819 1.00 24.42 H new ATOM 0 HA2 GLY A 315 -3.840 -4.394 3.025 1.00 12.32 H new ATOM 0 HA3 GLY A 315 -5.355 -5.106 3.544 1.00 12.32 H new ATOM 271 N ILE A 316 -6.685 -4.564 1.369 1.00 54.42 N ATOM 272 CA ILE A 316 -7.261 -4.632 0.032 1.00 63.44 C ATOM 273 C ILE A 316 -7.926 -3.314 -0.349 1.00 42.25 C ATOM 274 O ILE A 316 -7.984 -2.952 -1.525 1.00 60.04 O ATOM 275 CB ILE A 316 -8.297 -5.766 -0.078 1.00 74.13 C ATOM 276 CG1 ILE A 316 -7.725 -7.066 0.493 1.00 14.15 C ATOM 277 CG2 ILE A 316 -8.720 -5.960 -1.526 1.00 55.43 C ATOM 278 CD1 ILE A 316 -8.708 -8.215 0.479 1.00 31.53 C ATOM 0 H ILE A 316 -7.351 -4.724 2.124 1.00 54.42 H new ATOM 0 HA ILE A 316 -6.439 -4.833 -0.655 1.00 63.44 H new ATOM 0 HB ILE A 316 -9.177 -5.491 0.503 1.00 74.13 H new ATOM 0 HG12 ILE A 316 -6.841 -7.347 -0.080 1.00 14.15 H new ATOM 0 HG13 ILE A 316 -7.398 -6.890 1.518 1.00 14.15 H new ATOM 0 HG21 ILE A 316 -9.452 -6.765 -1.586 1.00 55.43 H new ATOM 0 HG22 ILE A 316 -9.163 -5.038 -1.902 1.00 55.43 H new ATOM 0 HG23 ILE A 316 -7.849 -6.216 -2.128 1.00 55.43 H new ATOM 0 HD11 ILE A 316 -8.235 -9.103 0.898 1.00 31.53 H new ATOM 0 HD12 ILE A 316 -9.582 -7.954 1.076 1.00 31.53 H new ATOM 0 HD13 ILE A 316 -9.016 -8.417 -0.547 1.00 31.53 H new ATOM 290 N LYS A 317 -8.423 -2.598 0.652 1.00 13.33 N ATOM 291 CA LYS A 317 -9.081 -1.316 0.425 1.00 63.12 C ATOM 292 C LYS A 317 -8.113 -0.159 0.649 1.00 65.35 C ATOM 293 O LYS A 317 -8.518 0.940 1.027 1.00 73.01 O ATOM 294 CB LYS A 317 -10.291 -1.169 1.351 1.00 3.34 C ATOM 295 CG LYS A 317 -9.932 -1.189 2.827 1.00 1.43 C ATOM 296 CD LYS A 317 -11.028 -1.833 3.659 1.00 20.51 C ATOM 297 CE LYS A 317 -11.271 -1.069 4.951 1.00 45.14 C ATOM 298 NZ LYS A 317 -11.900 -1.926 5.993 1.00 73.31 N ATOM 0 H LYS A 317 -8.383 -2.883 1.630 1.00 13.33 H new ATOM 0 HA LYS A 317 -9.418 -1.288 -0.611 1.00 63.12 H new ATOM 0 HB2 LYS A 317 -10.802 -0.234 1.122 1.00 3.34 H new ATOM 0 HB3 LYS A 317 -10.995 -1.975 1.146 1.00 3.34 H new ATOM 0 HG2 LYS A 317 -8.999 -1.735 2.968 1.00 1.43 H new ATOM 0 HG3 LYS A 317 -9.761 -0.170 3.175 1.00 1.43 H new ATOM 0 HD2 LYS A 317 -11.950 -1.872 3.080 1.00 20.51 H new ATOM 0 HD3 LYS A 317 -10.753 -2.862 3.890 1.00 20.51 H new ATOM 0 HE2 LYS A 317 -10.325 -0.678 5.325 1.00 45.14 H new ATOM 0 HE3 LYS A 317 -11.913 -0.211 4.750 1.00 45.14 H new ATOM 0 HZ1 LYS A 317 -12.049 -1.368 6.858 1.00 73.31 H new ATOM 0 HZ2 LYS A 317 -12.815 -2.279 5.647 1.00 73.31 H new ATOM 0 HZ3 LYS A 317 -11.276 -2.731 6.204 1.00 73.31 H new ATOM 312 N CYS A 318 -6.830 -0.413 0.412 1.00 61.43 N ATOM 313 CA CYS A 318 -5.802 0.606 0.586 1.00 30.14 C ATOM 314 C CYS A 318 -5.719 1.510 -0.640 1.00 21.14 C ATOM 315 O CYS A 318 -6.250 1.184 -1.701 1.00 61.55 O ATOM 316 CB CYS A 318 -4.443 -0.048 0.845 1.00 75.33 C ATOM 317 SG CYS A 318 -3.182 1.091 1.499 1.00 72.22 S ATOM 0 H CYS A 318 -6.477 -1.317 0.098 1.00 61.43 H new ATOM 0 HA CYS A 318 -6.073 1.216 1.448 1.00 30.14 H new ATOM 0 HB2 CYS A 318 -4.575 -0.869 1.549 1.00 75.33 H new ATOM 0 HB3 CYS A 318 -4.077 -0.482 -0.086 1.00 75.33 H new ATOM 0 HG CYS A 318 -2.016 0.765 1.027 1.00 72.22 H new ATOM 322 N ARG A 319 -5.050 2.648 -0.485 1.00 32.10 N ATOM 323 CA ARG A 319 -4.898 3.600 -1.579 1.00 71.00 C ATOM 324 C ARG A 319 -3.540 3.440 -2.255 1.00 23.15 C ATOM 325 O ARG A 319 -3.377 3.764 -3.430 1.00 52.24 O ATOM 326 CB ARG A 319 -5.058 5.032 -1.063 1.00 61.55 C ATOM 327 CG ARG A 319 -6.506 5.477 -0.944 1.00 1.21 C ATOM 328 CD ARG A 319 -7.017 6.069 -2.248 1.00 1.12 C ATOM 329 NE ARG A 319 -6.495 7.412 -2.481 1.00 13.34 N ATOM 330 CZ ARG A 319 -6.551 8.030 -3.657 1.00 32.45 C ATOM 331 NH1 ARG A 319 -7.103 7.425 -4.700 1.00 10.41 N ATOM 332 NH2 ARG A 319 -6.054 9.252 -3.789 1.00 51.33 N ATOM 0 H ARG A 319 -4.605 2.933 0.387 1.00 32.10 H new ATOM 0 HA ARG A 319 -5.676 3.397 -2.315 1.00 71.00 H new ATOM 0 HB2 ARG A 319 -4.580 5.113 -0.087 1.00 61.55 H new ATOM 0 HB3 ARG A 319 -4.532 5.712 -1.733 1.00 61.55 H new ATOM 0 HG2 ARG A 319 -7.127 4.627 -0.661 1.00 1.21 H new ATOM 0 HG3 ARG A 319 -6.596 6.216 -0.148 1.00 1.21 H new ATOM 0 HD2 ARG A 319 -6.732 5.421 -3.077 1.00 1.12 H new ATOM 0 HD3 ARG A 319 -8.106 6.102 -2.229 1.00 1.12 H new ATOM 0 HE ARG A 319 -6.063 7.904 -1.698 1.00 13.34 H new ATOM 0 HH11 ARG A 319 -7.485 6.485 -4.601 1.00 10.41 H new ATOM 0 HH12 ARG A 319 -7.145 7.900 -5.602 1.00 10.41 H new ATOM 0 HH21 ARG A 319 -5.628 9.719 -2.988 1.00 51.33 H new ATOM 0 HH22 ARG A 319 -6.097 9.725 -4.691 1.00 51.33 H new ATOM 346 N PHE A 320 -2.566 2.938 -1.502 1.00 31.21 N ATOM 347 CA PHE A 320 -1.221 2.736 -2.027 1.00 23.31 C ATOM 348 C PHE A 320 -1.087 1.356 -2.665 1.00 41.30 C ATOM 349 O PHE A 320 -2.042 0.580 -2.699 1.00 13.34 O ATOM 350 CB PHE A 320 -0.186 2.896 -0.912 1.00 31.20 C ATOM 351 CG PHE A 320 0.496 4.234 -0.914 1.00 42.44 C ATOM 352 CD1 PHE A 320 -0.242 5.403 -0.808 1.00 24.22 C ATOM 353 CD2 PHE A 320 1.875 4.325 -1.024 1.00 33.24 C ATOM 354 CE1 PHE A 320 0.383 6.636 -0.811 1.00 61.43 C ATOM 355 CE2 PHE A 320 2.504 5.555 -1.027 1.00 42.24 C ATOM 356 CZ PHE A 320 1.758 6.712 -0.920 1.00 13.04 C ATOM 0 H PHE A 320 -2.684 2.664 -0.527 1.00 31.21 H new ATOM 0 HA PHE A 320 -1.040 3.490 -2.793 1.00 23.31 H new ATOM 0 HB2 PHE A 320 -0.675 2.748 0.051 1.00 31.20 H new ATOM 0 HB3 PHE A 320 0.566 2.114 -1.011 1.00 31.20 H new ATOM 0 HD1 PHE A 320 -1.317 5.350 -0.722 1.00 24.22 H new ATOM 0 HD2 PHE A 320 2.464 3.424 -1.108 1.00 33.24 H new ATOM 0 HE1 PHE A 320 -0.203 7.539 -0.728 1.00 61.43 H new ATOM 0 HE2 PHE A 320 3.579 5.612 -1.113 1.00 42.24 H new ATOM 0 HZ PHE A 320 2.248 7.674 -0.922 1.00 13.04 H new ATOM 366 N PHE A 321 0.105 1.057 -3.171 1.00 10.01 N ATOM 367 CA PHE A 321 0.365 -0.228 -3.809 1.00 53.25 C ATOM 368 C PHE A 321 0.889 -1.242 -2.797 1.00 51.45 C ATOM 369 O PHE A 321 2.005 -1.112 -2.293 1.00 42.34 O ATOM 370 CB PHE A 321 1.370 -0.060 -4.950 1.00 63.12 C ATOM 371 CG PHE A 321 1.854 -1.363 -5.520 1.00 32.03 C ATOM 372 CD1 PHE A 321 0.961 -2.262 -6.082 1.00 24.10 C ATOM 373 CD2 PHE A 321 3.200 -1.690 -5.491 1.00 61.55 C ATOM 374 CE1 PHE A 321 1.403 -3.462 -6.608 1.00 12.34 C ATOM 375 CE2 PHE A 321 3.647 -2.888 -6.015 1.00 42.02 C ATOM 376 CZ PHE A 321 2.748 -3.775 -6.573 1.00 70.22 C ATOM 0 H PHE A 321 0.906 1.688 -3.151 1.00 10.01 H new ATOM 0 HA PHE A 321 -0.575 -0.601 -4.215 1.00 53.25 H new ATOM 0 HB2 PHE A 321 0.910 0.527 -5.745 1.00 63.12 H new ATOM 0 HB3 PHE A 321 2.226 0.509 -4.588 1.00 63.12 H new ATOM 0 HD1 PHE A 321 -0.092 -2.022 -6.109 1.00 24.10 H new ATOM 0 HD2 PHE A 321 3.908 -1.001 -5.054 1.00 61.55 H new ATOM 0 HE1 PHE A 321 0.698 -4.153 -7.045 1.00 12.34 H new ATOM 0 HE2 PHE A 321 4.699 -3.130 -5.988 1.00 42.02 H new ATOM 0 HZ PHE A 321 3.096 -4.712 -6.982 1.00 70.22 H new ATOM 386 N HIS A 322 0.077 -2.253 -2.505 1.00 54.51 N ATOM 387 CA HIS A 322 0.458 -3.289 -1.554 1.00 63.22 C ATOM 388 C HIS A 322 1.382 -4.314 -2.207 1.00 40.43 C ATOM 389 O HIS A 322 1.378 -4.500 -3.424 1.00 65.42 O ATOM 390 CB HIS A 322 -0.786 -3.987 -1.001 1.00 44.41 C ATOM 391 CG HIS A 322 -1.306 -3.370 0.261 1.00 21.41 C ATOM 392 ND1 HIS A 322 -1.055 -3.893 1.513 1.00 73.34 N ATOM 393 CD2 HIS A 322 -2.066 -2.269 0.460 1.00 13.14 C ATOM 394 CE1 HIS A 322 -1.641 -3.140 2.426 1.00 4.31 C ATOM 395 NE2 HIS A 322 -2.260 -2.147 1.814 1.00 12.23 N ATOM 0 H HIS A 322 -0.849 -2.376 -2.914 1.00 54.51 H new ATOM 0 HA HIS A 322 0.994 -2.813 -0.733 1.00 63.22 H new ATOM 0 HB2 HIS A 322 -1.571 -3.966 -1.757 1.00 44.41 H new ATOM 0 HB3 HIS A 322 -0.552 -5.035 -0.814 1.00 44.41 H new ATOM 0 HD1 HIS A 322 -0.504 -4.730 1.703 1.00 73.34 H new ATOM 0 HD2 HIS A 322 -2.449 -1.609 -0.304 1.00 13.14 H new ATOM 0 HE1 HIS A 322 -1.618 -3.308 3.493 1.00 4.31 H new ATOM 404 N PRO A 323 2.193 -4.991 -1.382 1.00 63.32 N ATOM 405 CA PRO A 323 3.137 -6.007 -1.858 1.00 20.13 C ATOM 406 C PRO A 323 2.433 -7.264 -2.357 1.00 51.30 C ATOM 407 O PRO A 323 2.978 -8.009 -3.170 1.00 71.12 O ATOM 408 CB PRO A 323 3.975 -6.322 -0.616 1.00 10.41 C ATOM 409 CG PRO A 323 3.092 -5.980 0.534 1.00 43.22 C ATOM 410 CD PRO A 323 2.251 -4.820 0.079 1.00 12.31 C ATOM 0 HA PRO A 323 3.723 -5.653 -2.706 1.00 20.13 H new ATOM 0 HB2 PRO A 323 4.268 -7.372 -0.592 1.00 10.41 H new ATOM 0 HB3 PRO A 323 4.893 -5.735 -0.599 1.00 10.41 H new ATOM 0 HG2 PRO A 323 2.468 -6.829 0.813 1.00 43.22 H new ATOM 0 HG3 PRO A 323 3.680 -5.715 1.412 1.00 43.22 H new ATOM 0 HD2 PRO A 323 1.257 -4.845 0.526 1.00 12.31 H new ATOM 0 HD3 PRO A 323 2.700 -3.866 0.354 1.00 12.31 H new ATOM 418 N GLU A 324 1.219 -7.493 -1.865 1.00 52.40 N ATOM 419 CA GLU A 324 0.442 -8.660 -2.263 1.00 53.23 C ATOM 420 C GLU A 324 -0.695 -8.264 -3.201 1.00 52.44 C ATOM 421 O GLU A 324 -1.574 -9.070 -3.504 1.00 64.10 O ATOM 422 CB GLU A 324 -0.124 -9.367 -1.030 1.00 12.14 C ATOM 423 CG GLU A 324 0.889 -9.543 0.089 1.00 33.03 C ATOM 424 CD GLU A 324 0.997 -10.982 0.557 1.00 11.01 C ATOM 425 OE1 GLU A 324 -0.057 -11.632 0.722 1.00 63.44 O ATOM 426 OE2 GLU A 324 2.134 -11.457 0.758 1.00 32.00 O ATOM 0 H GLU A 324 0.753 -6.886 -1.191 1.00 52.40 H new ATOM 0 HA GLU A 324 1.106 -9.343 -2.793 1.00 53.23 H new ATOM 0 HB2 GLU A 324 -0.974 -8.798 -0.653 1.00 12.14 H new ATOM 0 HB3 GLU A 324 -0.502 -10.346 -1.324 1.00 12.14 H new ATOM 0 HG2 GLU A 324 1.866 -9.202 -0.253 1.00 33.03 H new ATOM 0 HG3 GLU A 324 0.608 -8.911 0.931 1.00 33.03 H new