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 -168:sc= -14.4! USER MOD Set 1.2: A 312 CYS SG : rot 180:sc= -0.198 USER MOD Set 1.3: A 318 CYS SG : rot -138:sc= -8.12! USER MOD Set 1.4: A 322 HIS : no HD1:sc= -4.06! C(o=-27!,f=-36!) USER MOD Single : A 301 HIS : no HD1:sc= -1.51 K(o=-1.5,f=-2.6!) USER MOD Single : A 303 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0264) USER MOD Single : A 304 GLN : amide:sc= -1.44 X(o=-1.4,f=-1.4) 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 7.819 10.104 -3.086 1.00 71.35 N ATOM 13 CA GLU A 300 7.685 8.705 -3.479 1.00 1.44 C ATOM 14 C GLU A 300 6.255 8.216 -3.268 1.00 40.41 C ATOM 15 O GLU A 300 6.031 7.096 -2.809 1.00 41.24 O ATOM 16 CB GLU A 300 8.657 7.834 -2.679 1.00 35.11 C ATOM 17 CG GLU A 300 8.432 7.893 -1.177 1.00 20.22 C ATOM 18 CD GLU A 300 9.099 9.093 -0.534 1.00 1.31 C ATOM 19 OE1 GLU A 300 10.346 9.160 -0.555 1.00 51.43 O ATOM 20 OE2 GLU A 300 8.375 9.965 -0.010 1.00 25.44 O ATOM 0 HA GLU A 300 7.925 8.626 -4.539 1.00 1.44 H new ATOM 0 HB2 GLU A 300 8.563 6.800 -3.012 1.00 35.11 H new ATOM 0 HB3 GLU A 300 9.678 8.148 -2.898 1.00 35.11 H new ATOM 0 HG2 GLU A 300 7.361 7.925 -0.975 1.00 20.22 H new ATOM 0 HG3 GLU A 300 8.815 6.981 -0.720 1.00 20.22 H new ATOM 28 N HIS A 301 5.290 9.066 -3.607 1.00 35.20 N ATOM 29 CA HIS A 301 3.881 8.721 -3.456 1.00 51.53 C ATOM 30 C HIS A 301 3.458 7.694 -4.502 1.00 23.45 C ATOM 31 O HIS A 301 2.522 6.924 -4.286 1.00 75.44 O ATOM 32 CB HIS A 301 3.012 9.974 -3.575 1.00 14.11 C ATOM 33 CG HIS A 301 2.941 10.524 -4.966 1.00 40.44 C ATOM 34 ND1 HIS A 301 1.781 10.539 -5.712 1.00 25.05 N ATOM 35 CD2 HIS A 301 3.895 11.082 -5.747 1.00 44.23 C ATOM 36 CE1 HIS A 301 2.025 11.081 -6.891 1.00 42.42 C ATOM 37 NE2 HIS A 301 3.301 11.420 -6.938 1.00 70.21 N ATOM 0 H HIS A 301 5.458 9.997 -3.988 1.00 35.20 H new ATOM 0 HA HIS A 301 3.743 8.284 -2.467 1.00 51.53 H new ATOM 0 HB2 HIS A 301 2.004 9.740 -3.234 1.00 14.11 H new ATOM 0 HB3 HIS A 301 3.404 10.743 -2.909 1.00 14.11 H new ATOM 0 HD2 HIS A 301 4.931 11.233 -5.483 1.00 44.23 H new ATOM 0 HE1 HIS A 301 1.304 11.223 -7.682 1.00 42.42 H new ATOM 0 HE2 HIS A 301 3.769 11.861 -7.730 1.00 70.21 H new ATOM 46 N ARG A 302 4.154 7.688 -5.634 1.00 74.12 N ATOM 47 CA ARG A 302 3.848 6.757 -6.714 1.00 30.33 C ATOM 48 C ARG A 302 5.097 5.991 -7.139 1.00 64.31 C ATOM 49 O ARG A 302 5.211 5.554 -8.285 1.00 72.34 O ATOM 50 CB ARG A 302 3.264 7.505 -7.913 1.00 14.53 C ATOM 51 CG ARG A 302 4.209 8.536 -8.508 1.00 3.00 C ATOM 52 CD ARG A 302 4.045 8.638 -10.016 1.00 24.53 C ATOM 53 NE ARG A 302 4.322 9.985 -10.507 1.00 75.12 N ATOM 54 CZ ARG A 302 4.090 10.374 -11.756 1.00 70.45 C ATOM 55 NH1 ARG A 302 3.582 9.522 -12.636 1.00 72.03 N ATOM 56 NH2 ARG A 302 4.367 11.617 -12.128 1.00 23.32 N ATOM 0 H ARG A 302 4.933 8.317 -5.827 1.00 74.12 H new ATOM 0 HA ARG A 302 3.110 6.044 -6.347 1.00 30.33 H new ATOM 0 HB2 ARG A 302 2.995 6.783 -8.684 1.00 14.53 H new ATOM 0 HB3 ARG A 302 2.344 8.002 -7.607 1.00 14.53 H new ATOM 0 HG2 ARG A 302 4.020 9.509 -8.054 1.00 3.00 H new ATOM 0 HG3 ARG A 302 5.238 8.268 -8.270 1.00 3.00 H new ATOM 0 HD2 ARG A 302 4.716 7.930 -10.502 1.00 24.53 H new ATOM 0 HD3 ARG A 302 3.029 8.354 -10.290 1.00 24.53 H new ATOM 0 HE ARG A 302 4.715 10.664 -9.856 1.00 75.12 H new ATOM 0 HH11 ARG A 302 3.368 8.565 -12.355 1.00 72.03 H new ATOM 0 HH12 ARG A 302 3.405 9.824 -13.594 1.00 72.03 H new ATOM 0 HH21 ARG A 302 4.759 12.276 -11.455 1.00 23.32 H new ATOM 0 HH22 ARG A 302 4.188 11.914 -13.087 1.00 23.32 H new ATOM 70 N LYS A 303 6.033 5.830 -6.209 1.00 53.24 N ATOM 71 CA LYS A 303 7.273 5.117 -6.486 1.00 61.45 C ATOM 72 C LYS A 303 7.443 3.933 -5.538 1.00 4.44 C ATOM 73 O LYS A 303 7.617 2.796 -5.975 1.00 1.11 O ATOM 74 CB LYS A 303 8.469 6.062 -6.358 1.00 71.24 C ATOM 75 CG LYS A 303 8.331 7.332 -7.180 1.00 43.34 C ATOM 76 CD LYS A 303 8.415 7.044 -8.670 1.00 71.54 C ATOM 77 CE LYS A 303 8.329 8.322 -9.490 1.00 72.53 C ATOM 78 NZ LYS A 303 9.574 9.131 -9.390 1.00 12.13 N ATOM 0 H LYS A 303 5.955 6.185 -5.256 1.00 53.24 H new ATOM 0 HA LYS A 303 7.225 4.739 -7.507 1.00 61.45 H new ATOM 0 HB2 LYS A 303 8.599 6.330 -5.310 1.00 71.24 H new ATOM 0 HB3 LYS A 303 9.372 5.536 -6.667 1.00 71.24 H new ATOM 0 HG2 LYS A 303 7.378 7.811 -6.954 1.00 43.34 H new ATOM 0 HG3 LYS A 303 9.115 8.035 -6.900 1.00 43.34 H new ATOM 0 HD2 LYS A 303 9.351 6.531 -8.890 1.00 71.54 H new ATOM 0 HD3 LYS A 303 7.608 6.371 -8.958 1.00 71.54 H new ATOM 0 HE2 LYS A 303 8.142 8.071 -10.534 1.00 72.53 H new ATOM 0 HE3 LYS A 303 7.482 8.916 -9.148 1.00 72.53 H new ATOM 0 HZ1 LYS A 303 9.515 9.940 -10.041 1.00 12.13 H new ATOM 0 HZ2 LYS A 303 9.686 9.478 -8.416 1.00 12.13 H new ATOM 0 HZ3 LYS A 303 10.392 8.541 -9.644 1.00 12.13 H new ATOM 92 N GLN A 304 7.391 4.210 -4.238 1.00 51.14 N ATOM 93 CA GLN A 304 7.538 3.167 -3.229 1.00 43.54 C ATOM 94 C GLN A 304 6.204 2.483 -2.954 1.00 64.14 C ATOM 95 O GLN A 304 5.133 3.015 -3.251 1.00 62.33 O ATOM 96 CB GLN A 304 8.099 3.758 -1.934 1.00 51.53 C ATOM 97 CG GLN A 304 9.618 3.802 -1.893 1.00 44.31 C ATOM 98 CD GLN A 304 10.217 2.612 -1.170 1.00 75.21 C ATOM 99 OE1 GLN A 304 10.100 2.489 0.050 1.00 0.31 O ATOM 100 NE2 GLN A 304 10.862 1.726 -1.920 1.00 72.10 N ATOM 0 H GLN A 304 7.248 5.146 -3.860 1.00 51.14 H new ATOM 0 HA GLN A 304 8.235 2.421 -3.612 1.00 43.54 H new ATOM 0 HB2 GLN A 304 7.711 4.769 -1.808 1.00 51.53 H new ATOM 0 HB3 GLN A 304 7.738 3.170 -1.090 1.00 51.53 H new ATOM 0 HG2 GLN A 304 10.004 3.835 -2.912 1.00 44.31 H new ATOM 0 HG3 GLN A 304 9.938 4.720 -1.400 1.00 44.31 H new ATOM 0 HE21 GLN A 304 10.935 1.867 -2.928 1.00 72.10 H new ATOM 0 HE22 GLN A 304 11.285 0.904 -1.489 1.00 72.10 H new ATOM 109 N PRO A 305 6.266 1.275 -2.375 1.00 3.54 N ATOM 110 CA PRO A 305 5.072 0.492 -2.046 1.00 74.02 C ATOM 111 C PRO A 305 4.271 1.108 -0.905 1.00 34.42 C ATOM 112 O PRO A 305 4.561 2.218 -0.456 1.00 24.52 O ATOM 113 CB PRO A 305 5.641 -0.866 -1.629 1.00 51.10 C ATOM 114 CG PRO A 305 7.022 -0.568 -1.155 1.00 3.21 C ATOM 115 CD PRO A 305 7.508 0.582 -1.994 1.00 25.15 C ATOM 0 HA PRO A 305 4.377 0.438 -2.884 1.00 74.02 H new ATOM 0 HB2 PRO A 305 5.041 -1.321 -0.841 1.00 51.10 H new ATOM 0 HB3 PRO A 305 5.652 -1.565 -2.466 1.00 51.10 H new ATOM 0 HG2 PRO A 305 7.024 -0.307 -0.097 1.00 3.21 H new ATOM 0 HG3 PRO A 305 7.670 -1.437 -1.270 1.00 3.21 H new ATOM 0 HD2 PRO A 305 8.176 1.235 -1.433 1.00 25.15 H new ATOM 0 HD3 PRO A 305 8.060 0.237 -2.868 1.00 25.15 H new ATOM 123 N CYS A 306 3.260 0.382 -0.438 1.00 64.52 N ATOM 124 CA CYS A 306 2.416 0.856 0.652 1.00 61.22 C ATOM 125 C CYS A 306 3.263 1.306 1.839 1.00 53.41 C ATOM 126 O CYS A 306 4.412 0.897 2.004 1.00 54.50 O ATOM 127 CB CYS A 306 1.447 -0.244 1.090 1.00 35.24 C ATOM 128 SG CYS A 306 -0.303 0.123 0.741 1.00 4.30 S ATOM 0 H CYS A 306 3.006 -0.538 -0.798 1.00 64.52 H new ATOM 0 HA CYS A 306 1.845 1.711 0.291 1.00 61.22 H new ATOM 0 HB2 CYS A 306 1.719 -1.173 0.589 1.00 35.24 H new ATOM 0 HB3 CYS A 306 1.565 -0.412 2.160 1.00 35.24 H new ATOM 0 HG CYS A 306 -1.058 -0.734 1.362 1.00 4.30 H new ATOM 133 N PRO A 307 2.682 2.168 2.687 1.00 71.20 N ATOM 134 CA PRO A 307 3.364 2.692 3.874 1.00 70.54 C ATOM 135 C PRO A 307 3.567 1.625 4.944 1.00 33.21 C ATOM 136 O PRO A 307 4.572 1.628 5.655 1.00 2.22 O ATOM 137 CB PRO A 307 2.413 3.780 4.378 1.00 42.41 C ATOM 138 CG PRO A 307 1.071 3.376 3.872 1.00 64.44 C ATOM 139 CD PRO A 307 1.314 2.697 2.552 1.00 64.13 C ATOM 0 HA PRO A 307 4.365 3.056 3.642 1.00 70.54 H new ATOM 0 HB2 PRO A 307 2.423 3.842 5.466 1.00 42.41 H new ATOM 0 HB3 PRO A 307 2.699 4.762 4.000 1.00 42.41 H new ATOM 0 HG2 PRO A 307 0.576 2.703 4.572 1.00 64.44 H new ATOM 0 HG3 PRO A 307 0.422 4.243 3.751 1.00 64.44 H new ATOM 0 HD2 PRO A 307 0.592 1.901 2.370 1.00 64.13 H new ATOM 0 HD3 PRO A 307 1.234 3.396 1.720 1.00 64.13 H new ATOM 147 N TYR A 308 2.608 0.712 5.053 1.00 12.52 N ATOM 148 CA TYR A 308 2.680 -0.359 6.038 1.00 63.32 C ATOM 149 C TYR A 308 2.675 -1.726 5.357 1.00 11.34 C ATOM 150 O TYR A 308 3.450 -2.612 5.714 1.00 32.12 O ATOM 151 CB TYR A 308 1.510 -0.261 7.019 1.00 43.05 C ATOM 152 CG TYR A 308 1.659 0.855 8.028 1.00 41.55 C ATOM 153 CD1 TYR A 308 2.695 0.846 8.955 1.00 53.41 C ATOM 154 CD2 TYR A 308 0.765 1.917 8.056 1.00 53.34 C ATOM 155 CE1 TYR A 308 2.834 1.863 9.879 1.00 22.32 C ATOM 156 CE2 TYR A 308 0.897 2.939 8.976 1.00 2.21 C ATOM 157 CZ TYR A 308 1.934 2.907 9.886 1.00 20.10 C ATOM 158 OH TYR A 308 2.069 3.922 10.805 1.00 50.33 O ATOM 0 H TYR A 308 1.771 0.693 4.470 1.00 12.52 H new ATOM 0 HA TYR A 308 3.615 -0.249 6.588 1.00 63.32 H new ATOM 0 HB2 TYR A 308 0.588 -0.112 6.458 1.00 43.05 H new ATOM 0 HB3 TYR A 308 1.411 -1.208 7.549 1.00 43.05 H new ATOM 0 HD1 TYR A 308 3.403 0.030 8.953 1.00 53.41 H new ATOM 0 HD2 TYR A 308 -0.048 1.945 7.346 1.00 53.34 H new ATOM 0 HE1 TYR A 308 3.644 1.840 10.593 1.00 22.32 H new ATOM 0 HE2 TYR A 308 0.193 3.758 8.983 1.00 2.21 H new ATOM 0 HH TYR A 308 1.354 4.579 10.674 1.00 50.33 H new ATOM 168 N GLY A 309 1.793 -1.886 4.375 1.00 21.45 N ATOM 169 CA GLY A 309 1.702 -3.145 3.660 1.00 42.05 C ATOM 170 C GLY A 309 1.116 -4.255 4.510 1.00 42.42 C ATOM 171 O GLY A 309 -0.103 -4.405 4.593 1.00 30.54 O ATOM 0 H GLY A 309 1.141 -1.167 4.062 1.00 21.45 H new ATOM 0 HA2 GLY A 309 1.087 -3.010 2.770 1.00 42.05 H new ATOM 0 HA3 GLY A 309 2.695 -3.438 3.320 1.00 42.05 H new ATOM 175 N LYS A 310 1.985 -5.035 5.143 1.00 51.01 N ATOM 176 CA LYS A 310 1.549 -6.137 5.993 1.00 55.25 C ATOM 177 C LYS A 310 0.864 -5.615 7.252 1.00 64.11 C ATOM 178 O LYS A 310 -0.081 -6.223 7.756 1.00 65.43 O ATOM 179 CB LYS A 310 2.740 -7.018 6.373 1.00 2.10 C ATOM 180 CG LYS A 310 3.909 -6.241 6.953 1.00 21.23 C ATOM 181 CD LYS A 310 4.943 -7.169 7.569 1.00 22.45 C ATOM 182 CE LYS A 310 6.335 -6.556 7.530 1.00 24.42 C ATOM 183 NZ LYS A 310 7.398 -7.582 7.725 1.00 73.11 N ATOM 0 H LYS A 310 2.997 -4.924 5.083 1.00 51.01 H new ATOM 0 HA LYS A 310 0.830 -6.734 5.431 1.00 55.25 H new ATOM 0 HB2 LYS A 310 2.414 -7.763 7.099 1.00 2.10 H new ATOM 0 HB3 LYS A 310 3.077 -7.560 5.489 1.00 2.10 H new ATOM 0 HG2 LYS A 310 4.375 -5.644 6.169 1.00 21.23 H new ATOM 0 HG3 LYS A 310 3.546 -5.546 7.710 1.00 21.23 H new ATOM 0 HD2 LYS A 310 4.669 -7.387 8.601 1.00 22.45 H new ATOM 0 HD3 LYS A 310 4.947 -8.118 7.033 1.00 22.45 H new ATOM 0 HE2 LYS A 310 6.485 -6.055 6.574 1.00 24.42 H new ATOM 0 HE3 LYS A 310 6.418 -5.794 8.305 1.00 24.42 H new ATOM 0 HZ1 LYS A 310 8.332 -7.125 7.692 1.00 73.11 H new ATOM 0 HZ2 LYS A 310 7.270 -8.043 8.649 1.00 73.11 H new ATOM 0 HZ3 LYS A 310 7.335 -8.295 6.971 1.00 73.11 H new ATOM 197 N LYS A 311 1.347 -4.485 7.757 1.00 4.21 N ATOM 198 CA LYS A 311 0.781 -3.879 8.956 1.00 23.01 C ATOM 199 C LYS A 311 -0.411 -2.995 8.609 1.00 52.43 C ATOM 200 O LYS A 311 -1.211 -2.644 9.476 1.00 12.22 O ATOM 201 CB LYS A 311 1.844 -3.056 9.687 1.00 45.04 C ATOM 202 CG LYS A 311 2.981 -3.892 10.250 1.00 54.32 C ATOM 203 CD LYS A 311 4.268 -3.090 10.346 1.00 23.24 C ATOM 204 CE LYS A 311 5.460 -3.985 10.651 1.00 30.13 C ATOM 205 NZ LYS A 311 6.551 -3.240 11.339 1.00 32.14 N ATOM 0 H LYS A 311 2.130 -3.970 7.354 1.00 4.21 H new ATOM 0 HA LYS A 311 0.438 -4.681 9.610 1.00 23.01 H new ATOM 0 HB2 LYS A 311 2.254 -2.316 9.000 1.00 45.04 H new ATOM 0 HB3 LYS A 311 1.370 -2.507 10.501 1.00 45.04 H new ATOM 0 HG2 LYS A 311 2.707 -4.262 11.238 1.00 54.32 H new ATOM 0 HG3 LYS A 311 3.141 -4.764 9.616 1.00 54.32 H new ATOM 0 HD2 LYS A 311 4.439 -2.561 9.409 1.00 23.24 H new ATOM 0 HD3 LYS A 311 4.170 -2.334 11.125 1.00 23.24 H new ATOM 0 HE2 LYS A 311 5.138 -4.818 11.276 1.00 30.13 H new ATOM 0 HE3 LYS A 311 5.841 -4.412 9.723 1.00 30.13 H new ATOM 0 HZ1 LYS A 311 7.345 -3.884 11.529 1.00 32.14 H new ATOM 0 HZ2 LYS A 311 6.876 -2.461 10.732 1.00 32.14 H new ATOM 0 HZ3 LYS A 311 6.195 -2.854 12.237 1.00 32.14 H new ATOM 219 N CYS A 312 -0.525 -2.638 7.333 1.00 14.32 N ATOM 220 CA CYS A 312 -1.621 -1.794 6.870 1.00 61.32 C ATOM 221 C CYS A 312 -2.968 -2.360 7.312 1.00 63.31 C ATOM 222 O CYS A 312 -3.173 -3.575 7.315 1.00 30.34 O ATOM 223 CB CYS A 312 -1.585 -1.667 5.346 1.00 70.42 C ATOM 224 SG CYS A 312 -2.421 -0.182 4.704 1.00 33.12 S ATOM 0 H CYS A 312 0.128 -2.920 6.602 1.00 14.32 H new ATOM 0 HA CYS A 312 -1.498 -0.806 7.314 1.00 61.32 H new ATOM 0 HB2 CYS A 312 -0.546 -1.656 5.017 1.00 70.42 H new ATOM 0 HB3 CYS A 312 -2.049 -2.550 4.907 1.00 70.42 H new ATOM 0 HG CYS A 312 -2.335 -0.162 3.407 1.00 33.12 H new ATOM 229 N THR A 313 -3.883 -1.472 7.686 1.00 61.21 N ATOM 230 CA THR A 313 -5.209 -1.882 8.130 1.00 34.04 C ATOM 231 C THR A 313 -6.153 -2.068 6.948 1.00 12.12 C ATOM 232 O THR A 313 -7.045 -2.916 6.981 1.00 54.14 O ATOM 233 CB THR A 313 -5.818 -0.853 9.102 1.00 33.22 C ATOM 234 OG1 THR A 313 -5.866 0.436 8.483 1.00 51.42 O ATOM 235 CG2 THR A 313 -5.006 -0.776 10.386 1.00 11.42 C ATOM 0 H THR A 313 -3.730 -0.464 7.690 1.00 61.21 H new ATOM 0 HA THR A 313 -5.089 -2.834 8.647 1.00 34.04 H new ATOM 0 HB THR A 313 -6.830 -1.174 9.350 1.00 33.22 H new ATOM 0 HG1 THR A 313 -6.256 1.084 9.106 1.00 51.42 H new ATOM 0 HG21 THR A 313 -5.455 -0.043 11.057 1.00 11.42 H new ATOM 0 HG22 THR A 313 -4.996 -1.753 10.870 1.00 11.42 H new ATOM 0 HG23 THR A 313 -3.984 -0.477 10.153 1.00 11.42 H new ATOM 243 N TYR A 314 -5.950 -1.271 5.904 1.00 1.14 N ATOM 244 CA TYR A 314 -6.785 -1.346 4.712 1.00 65.21 C ATOM 245 C TYR A 314 -6.700 -2.729 4.074 1.00 64.13 C ATOM 246 O TYR A 314 -7.710 -3.410 3.904 1.00 62.31 O ATOM 247 CB TYR A 314 -6.363 -0.279 3.700 1.00 0.20 C ATOM 248 CG TYR A 314 -6.177 1.092 4.309 1.00 54.13 C ATOM 249 CD1 TYR A 314 -7.111 1.611 5.198 1.00 0.11 C ATOM 250 CD2 TYR A 314 -5.070 1.870 3.994 1.00 53.54 C ATOM 251 CE1 TYR A 314 -6.946 2.864 5.757 1.00 42.42 C ATOM 252 CE2 TYR A 314 -4.897 3.123 4.548 1.00 52.44 C ATOM 253 CZ TYR A 314 -5.837 3.616 5.428 1.00 21.05 C ATOM 254 OH TYR A 314 -5.669 4.865 5.981 1.00 4.04 O ATOM 0 H TYR A 314 -5.214 -0.566 5.860 1.00 1.14 H new ATOM 0 HA TYR A 314 -7.818 -1.166 5.011 1.00 65.21 H new ATOM 0 HB2 TYR A 314 -5.430 -0.587 3.227 1.00 0.20 H new ATOM 0 HB3 TYR A 314 -7.115 -0.219 2.913 1.00 0.20 H new ATOM 0 HD1 TYR A 314 -7.981 1.025 5.456 1.00 0.11 H new ATOM 0 HD2 TYR A 314 -4.332 1.488 3.304 1.00 53.54 H new ATOM 0 HE1 TYR A 314 -7.681 3.252 6.447 1.00 42.42 H new ATOM 0 HE2 TYR A 314 -4.030 3.714 4.293 1.00 52.44 H new ATOM 0 HH TYR A 314 -4.837 5.262 5.647 1.00 4.04 H new ATOM 264 N GLY A 315 -5.484 -3.139 3.723 1.00 3.15 N ATOM 265 CA GLY A 315 -5.287 -4.439 3.109 1.00 4.24 C ATOM 266 C GLY A 315 -5.784 -4.484 1.677 1.00 24.05 C ATOM 267 O GLY A 315 -4.993 -4.406 0.737 1.00 12.32 O ATOM 0 H GLY A 315 -4.632 -2.593 3.853 1.00 3.15 H new ATOM 0 HA2 GLY A 315 -4.227 -4.691 3.131 1.00 4.24 H new ATOM 0 HA3 GLY A 315 -5.807 -5.197 3.695 1.00 4.24 H new ATOM 271 N ILE A 316 -7.095 -4.613 1.511 1.00 34.25 N ATOM 272 CA ILE A 316 -7.695 -4.670 0.184 1.00 11.23 C ATOM 273 C ILE A 316 -8.225 -3.304 -0.238 1.00 64.14 C ATOM 274 O ILE A 316 -8.381 -3.027 -1.427 1.00 51.13 O ATOM 275 CB ILE A 316 -8.845 -5.693 0.129 1.00 32.54 C ATOM 276 CG1 ILE A 316 -8.398 -7.028 0.728 1.00 62.41 C ATOM 277 CG2 ILE A 316 -9.320 -5.880 -1.304 1.00 24.32 C ATOM 278 CD1 ILE A 316 -7.271 -7.686 -0.038 1.00 44.44 C ATOM 0 H ILE A 316 -7.763 -4.680 2.279 1.00 34.25 H new ATOM 0 HA ILE A 316 -6.909 -4.982 -0.504 1.00 11.23 H new ATOM 0 HB ILE A 316 -9.679 -5.313 0.720 1.00 32.54 H new ATOM 0 HG12 ILE A 316 -8.081 -6.867 1.758 1.00 62.41 H new ATOM 0 HG13 ILE A 316 -9.250 -7.707 0.759 1.00 62.41 H new ATOM 0 HG21 ILE A 316 -10.133 -6.606 -1.326 1.00 24.32 H new ATOM 0 HG22 ILE A 316 -9.674 -4.927 -1.697 1.00 24.32 H new ATOM 0 HG23 ILE A 316 -8.494 -6.241 -1.917 1.00 24.32 H new ATOM 0 HD11 ILE A 316 -7.005 -8.628 0.443 1.00 44.44 H new ATOM 0 HD12 ILE A 316 -7.591 -7.879 -1.062 1.00 44.44 H new ATOM 0 HD13 ILE A 316 -6.404 -7.026 -0.047 1.00 44.44 H new ATOM 290 N LYS A 317 -8.499 -2.452 0.744 1.00 1.12 N ATOM 291 CA LYS A 317 -9.009 -1.112 0.476 1.00 64.22 C ATOM 292 C LYS A 317 -7.890 -0.078 0.561 1.00 74.33 C ATOM 293 O LYS A 317 -8.121 1.070 0.942 1.00 54.55 O ATOM 294 CB LYS A 317 -10.121 -0.760 1.465 1.00 50.31 C ATOM 295 CG LYS A 317 -9.661 -0.732 2.913 1.00 72.54 C ATOM 296 CD LYS A 317 -10.839 -0.754 3.872 1.00 14.32 C ATOM 297 CE LYS A 317 -10.466 -1.396 5.200 1.00 45.12 C ATOM 298 NZ LYS A 317 -11.647 -1.550 6.094 1.00 44.22 N ATOM 0 H LYS A 317 -8.376 -2.666 1.734 1.00 1.12 H new ATOM 0 HA LYS A 317 -9.415 -1.100 -0.535 1.00 64.22 H new ATOM 0 HB2 LYS A 317 -10.532 0.215 1.204 1.00 50.31 H new ATOM 0 HB3 LYS A 317 -10.929 -1.484 1.363 1.00 50.31 H new ATOM 0 HG2 LYS A 317 -9.016 -1.589 3.108 1.00 72.54 H new ATOM 0 HG3 LYS A 317 -9.064 0.163 3.089 1.00 72.54 H new ATOM 0 HD2 LYS A 317 -11.188 0.264 4.044 1.00 14.32 H new ATOM 0 HD3 LYS A 317 -11.666 -1.303 3.421 1.00 14.32 H new ATOM 0 HE2 LYS A 317 -10.019 -2.373 5.018 1.00 45.12 H new ATOM 0 HE3 LYS A 317 -9.711 -0.788 5.698 1.00 45.12 H new ATOM 0 HZ1 LYS A 317 -11.351 -1.991 6.988 1.00 44.22 H new ATOM 0 HZ2 LYS A 317 -12.059 -0.615 6.289 1.00 44.22 H new ATOM 0 HZ3 LYS A 317 -12.357 -2.152 5.630 1.00 44.22 H new ATOM 312 N CYS A 318 -6.680 -0.491 0.204 1.00 23.02 N ATOM 313 CA CYS A 318 -5.525 0.399 0.240 1.00 71.33 C ATOM 314 C CYS A 318 -5.332 1.092 -1.106 1.00 62.43 C ATOM 315 O CYS A 318 -5.417 0.460 -2.160 1.00 11.32 O ATOM 316 CB CYS A 318 -4.263 -0.383 0.609 1.00 13.21 C ATOM 317 SG CYS A 318 -2.778 0.654 0.805 1.00 40.42 S ATOM 0 H CYS A 318 -6.472 -1.438 -0.114 1.00 23.02 H new ATOM 0 HA CYS A 318 -5.707 1.160 0.999 1.00 71.33 H new ATOM 0 HB2 CYS A 318 -4.442 -0.923 1.539 1.00 13.21 H new ATOM 0 HB3 CYS A 318 -4.073 -1.130 -0.162 1.00 13.21 H new ATOM 0 HG CYS A 318 -1.761 0.065 0.250 1.00 40.42 H new ATOM 322 N ARG A 319 -5.071 2.394 -1.062 1.00 44.25 N ATOM 323 CA ARG A 319 -4.865 3.174 -2.278 1.00 32.34 C ATOM 324 C ARG A 319 -3.470 2.934 -2.849 1.00 12.04 C ATOM 325 O ARG A 319 -3.268 2.986 -4.061 1.00 64.32 O ATOM 326 CB ARG A 319 -5.063 4.663 -1.993 1.00 52.15 C ATOM 327 CG ARG A 319 -3.856 5.326 -1.351 1.00 12.42 C ATOM 328 CD ARG A 319 -4.124 6.790 -1.038 1.00 73.10 C ATOM 329 NE ARG A 319 -4.537 7.536 -2.223 1.00 44.42 N ATOM 330 CZ ARG A 319 -3.688 7.975 -3.146 1.00 51.12 C ATOM 331 NH1 ARG A 319 -2.388 7.743 -3.022 1.00 0.43 N ATOM 332 NH2 ARG A 319 -4.139 8.648 -4.198 1.00 21.41 N ATOM 0 H ARG A 319 -4.997 2.932 -0.198 1.00 44.25 H new ATOM 0 HA ARG A 319 -5.600 2.852 -3.016 1.00 32.34 H new ATOM 0 HB2 ARG A 319 -5.294 5.175 -2.927 1.00 52.15 H new ATOM 0 HB3 ARG A 319 -5.926 4.787 -1.339 1.00 52.15 H new ATOM 0 HG2 ARG A 319 -3.595 4.799 -0.433 1.00 12.42 H new ATOM 0 HG3 ARG A 319 -2.998 5.247 -2.019 1.00 12.42 H new ATOM 0 HD2 ARG A 319 -4.900 6.862 -0.276 1.00 73.10 H new ATOM 0 HD3 ARG A 319 -3.224 7.242 -0.620 1.00 73.10 H new ATOM 0 HE ARG A 319 -5.530 7.731 -2.349 1.00 44.42 H new ATOM 0 HH11 ARG A 319 -2.037 7.226 -2.216 1.00 0.43 H new ATOM 0 HH12 ARG A 319 -1.739 8.082 -3.733 1.00 0.43 H new ATOM 0 HH21 ARG A 319 -5.138 8.828 -4.298 1.00 21.41 H new ATOM 0 HH22 ARG A 319 -3.487 8.985 -4.906 1.00 21.41 H new ATOM 346 N PHE A 320 -2.513 2.674 -1.965 1.00 62.21 N ATOM 347 CA PHE A 320 -1.137 2.428 -2.380 1.00 1.30 C ATOM 348 C PHE A 320 -0.977 1.011 -2.923 1.00 3.43 C ATOM 349 O PHE A 320 -1.905 0.204 -2.867 1.00 54.52 O ATOM 350 CB PHE A 320 -0.180 2.647 -1.206 1.00 32.25 C ATOM 351 CG PHE A 320 0.418 4.024 -1.169 1.00 12.14 C ATOM 352 CD1 PHE A 320 -0.276 5.080 -0.602 1.00 12.50 C ATOM 353 CD2 PHE A 320 1.675 4.262 -1.701 1.00 32.02 C ATOM 354 CE1 PHE A 320 0.272 6.349 -0.566 1.00 44.04 C ATOM 355 CE2 PHE A 320 2.229 5.527 -1.668 1.00 13.34 C ATOM 356 CZ PHE A 320 1.526 6.573 -1.101 1.00 73.24 C ATOM 0 H PHE A 320 -2.665 2.628 -0.957 1.00 62.21 H new ATOM 0 HA PHE A 320 -0.893 3.133 -3.175 1.00 1.30 H new ATOM 0 HB2 PHE A 320 -0.715 2.467 -0.273 1.00 32.25 H new ATOM 0 HB3 PHE A 320 0.623 1.912 -1.260 1.00 32.25 H new ATOM 0 HD1 PHE A 320 -1.257 4.910 -0.183 1.00 12.50 H new ATOM 0 HD2 PHE A 320 2.228 3.449 -2.147 1.00 32.02 H new ATOM 0 HE1 PHE A 320 -0.279 7.164 -0.120 1.00 44.04 H new ATOM 0 HE2 PHE A 320 3.210 5.698 -2.085 1.00 13.34 H new ATOM 0 HZ PHE A 320 1.956 7.563 -1.076 1.00 73.24 H new ATOM 366 N PHE A 321 0.207 0.716 -3.450 1.00 23.33 N ATOM 367 CA PHE A 321 0.490 -0.603 -4.005 1.00 14.33 C ATOM 368 C PHE A 321 0.992 -1.553 -2.921 1.00 22.20 C ATOM 369 O PHE A 321 1.933 -1.238 -2.192 1.00 4.01 O ATOM 370 CB PHE A 321 1.525 -0.496 -5.127 1.00 2.05 C ATOM 371 CG PHE A 321 1.989 -1.829 -5.642 1.00 53.32 C ATOM 372 CD1 PHE A 321 3.044 -2.492 -5.036 1.00 52.41 C ATOM 373 CD2 PHE A 321 1.370 -2.417 -6.733 1.00 31.40 C ATOM 374 CE1 PHE A 321 3.473 -3.717 -5.510 1.00 61.43 C ATOM 375 CE2 PHE A 321 1.794 -3.644 -7.210 1.00 52.34 C ATOM 376 CZ PHE A 321 2.847 -4.294 -6.597 1.00 73.34 C ATOM 0 H PHE A 321 0.986 1.372 -3.504 1.00 23.33 H new ATOM 0 HA PHE A 321 -0.437 -1.005 -4.414 1.00 14.33 H new ATOM 0 HB2 PHE A 321 1.098 0.075 -5.952 1.00 2.05 H new ATOM 0 HB3 PHE A 321 2.386 0.064 -4.764 1.00 2.05 H new ATOM 0 HD1 PHE A 321 3.536 -2.047 -4.184 1.00 52.41 H new ATOM 0 HD2 PHE A 321 0.547 -1.912 -7.216 1.00 31.40 H new ATOM 0 HE1 PHE A 321 4.298 -4.223 -5.030 1.00 61.43 H new ATOM 0 HE2 PHE A 321 1.302 -4.093 -8.060 1.00 52.34 H new ATOM 0 HZ PHE A 321 3.180 -5.252 -6.967 1.00 73.34 H new ATOM 386 N HIS A 322 0.358 -2.716 -2.822 1.00 63.31 N ATOM 387 CA HIS A 322 0.740 -3.713 -1.828 1.00 61.25 C ATOM 388 C HIS A 322 1.644 -4.776 -2.445 1.00 23.04 C ATOM 389 O HIS A 322 1.620 -5.023 -3.651 1.00 25.21 O ATOM 390 CB HIS A 322 -0.504 -4.371 -1.229 1.00 60.01 C ATOM 391 CG HIS A 322 -1.065 -3.631 -0.054 1.00 70.31 C ATOM 392 ND1 HIS A 322 -0.796 -3.981 1.252 1.00 12.44 N ATOM 393 CD2 HIS A 322 -1.883 -2.555 0.006 1.00 31.14 C ATOM 394 CE1 HIS A 322 -1.426 -3.152 2.066 1.00 10.32 C ATOM 395 NE2 HIS A 322 -2.092 -2.276 1.335 1.00 22.44 N ATOM 0 H HIS A 322 -0.423 -2.992 -3.418 1.00 63.31 H new ATOM 0 HA HIS A 322 1.291 -3.207 -1.035 1.00 61.25 H new ATOM 0 HB2 HIS A 322 -1.271 -4.448 -2.000 1.00 60.01 H new ATOM 0 HB3 HIS A 322 -0.256 -5.387 -0.923 1.00 60.01 H new ATOM 0 HD2 HIS A 322 -2.295 -2.016 -0.834 1.00 31.14 H new ATOM 0 HE1 HIS A 322 -1.401 -3.185 3.145 1.00 10.32 H new ATOM 0 HE2 HIS A 322 -2.668 -1.516 1.698 1.00 22.44 H new ATOM 404 N PRO A 323 2.463 -5.421 -1.600 1.00 11.35 N ATOM 405 CA PRO A 323 3.391 -6.467 -2.039 1.00 34.02 C ATOM 406 C PRO A 323 2.668 -7.740 -2.466 1.00 62.20 C ATOM 407 O PRO A 323 3.148 -8.478 -3.326 1.00 52.43 O ATOM 408 CB PRO A 323 4.246 -6.728 -0.797 1.00 34.23 C ATOM 409 CG PRO A 323 3.383 -6.323 0.349 1.00 71.35 C ATOM 410 CD PRO A 323 2.544 -5.178 -0.149 1.00 63.42 C ATOM 0 HA PRO A 323 3.967 -6.161 -2.912 1.00 34.02 H new ATOM 0 HB2 PRO A 323 4.531 -7.778 -0.726 1.00 34.23 H new ATOM 0 HB3 PRO A 323 5.168 -6.148 -0.822 1.00 34.23 H new ATOM 0 HG2 PRO A 323 2.756 -7.152 0.678 1.00 71.35 H new ATOM 0 HG3 PRO A 323 3.987 -6.021 1.205 1.00 71.35 H new ATOM 0 HD2 PRO A 323 1.557 -5.172 0.313 1.00 63.42 H new ATOM 0 HD3 PRO A 323 3.005 -4.216 0.072 1.00 63.42 H new ATOM 418 N GLU A 324 1.513 -7.991 -1.859 1.00 73.43 N ATOM 419 CA GLU A 324 0.725 -9.177 -2.177 1.00 64.22 C ATOM 420 C GLU A 324 -0.511 -8.806 -2.992 1.00 32.55 C ATOM 421 O GLU A 324 -1.021 -9.614 -3.769 1.00 52.50 O ATOM 422 CB GLU A 324 0.307 -9.898 -0.895 1.00 63.40 C ATOM 423 CG GLU A 324 1.477 -10.299 -0.012 1.00 2.33 C ATOM 424 CD GLU A 324 2.009 -11.680 -0.339 1.00 23.02 C ATOM 425 OE1 GLU A 324 3.153 -11.775 -0.831 1.00 54.53 O ATOM 426 OE2 GLU A 324 1.281 -12.668 -0.103 1.00 4.21 O ATOM 0 H GLU A 324 1.102 -7.390 -1.145 1.00 73.43 H new ATOM 0 HA GLU A 324 1.346 -9.845 -2.774 1.00 64.22 H new ATOM 0 HB2 GLU A 324 -0.361 -9.252 -0.326 1.00 63.40 H new ATOM 0 HB3 GLU A 324 -0.261 -10.790 -1.159 1.00 63.40 H new ATOM 0 HG2 GLU A 324 2.279 -9.569 -0.124 1.00 2.33 H new ATOM 0 HG3 GLU A 324 1.165 -10.272 1.032 1.00 2.33 H new