USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, 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 312 CYS SG : rot 175:sc= -0.239 USER MOD Set 1.2: A 322 HIS : no HE2:sc= -5.19 K(o=-5.4,f=-8.8!) USER MOD Single : A 301 HIS : no HD1:sc= -0.0433 X(o=-0.043,f=-0.26) USER MOD Single : A 303 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 304 GLN : amide:sc= -1.42 X(o=-1.4,f=-1.6) USER MOD Single : A 308 TYR OH : rot 180:sc= 0 USER MOD Single : A 310 LYS NZ :NH3+ 136:sc= -0.787 (180deg=-2.69!) 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+ -163:sc= -0.0827 (180deg=-0.562) USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 300 6.846 10.024 -3.009 1.00 43.02 N ATOM 13 CA GLU A 300 6.795 8.659 -3.518 1.00 33.42 C ATOM 14 C GLU A 300 5.443 8.017 -3.218 1.00 51.32 C ATOM 15 O GLU A 300 5.358 7.045 -2.467 1.00 31.33 O ATOM 16 CB GLU A 300 7.917 7.819 -2.905 1.00 45.22 C ATOM 17 CG GLU A 300 8.007 7.935 -1.393 1.00 32.33 C ATOM 18 CD GLU A 300 8.830 9.129 -0.947 1.00 74.30 C ATOM 19 OE1 GLU A 300 10.017 9.205 -1.327 1.00 24.23 O ATOM 20 OE2 GLU A 300 8.287 9.985 -0.218 1.00 21.32 O ATOM 0 HA GLU A 300 6.929 8.697 -4.599 1.00 33.42 H new ATOM 0 HB2 GLU A 300 7.764 6.773 -3.172 1.00 45.22 H new ATOM 0 HB3 GLU A 300 8.868 8.124 -3.342 1.00 45.22 H new ATOM 0 HG2 GLU A 300 7.002 8.016 -0.978 1.00 32.33 H new ATOM 0 HG3 GLU A 300 8.447 7.024 -0.988 1.00 32.33 H new ATOM 28 N HIS A 301 4.388 8.569 -3.809 1.00 12.22 N ATOM 29 CA HIS A 301 3.040 8.051 -3.606 1.00 34.23 C ATOM 30 C HIS A 301 2.825 6.766 -4.401 1.00 11.44 C ATOM 31 O HIS A 301 2.102 5.870 -3.966 1.00 41.42 O ATOM 32 CB HIS A 301 2.002 9.097 -4.015 1.00 32.12 C ATOM 33 CG HIS A 301 2.137 10.395 -3.280 1.00 22.24 C ATOM 34 ND1 HIS A 301 2.855 10.525 -2.110 1.00 2.33 N ATOM 35 CD2 HIS A 301 1.644 11.624 -3.556 1.00 12.52 C ATOM 36 CE1 HIS A 301 2.795 11.779 -1.696 1.00 50.12 C ATOM 37 NE2 HIS A 301 2.066 12.467 -2.557 1.00 24.33 N ATOM 0 H HIS A 301 4.441 9.375 -4.432 1.00 12.22 H new ATOM 0 HA HIS A 301 2.920 7.826 -2.546 1.00 34.23 H new ATOM 0 HB2 HIS A 301 2.089 9.284 -5.085 1.00 32.12 H new ATOM 0 HB3 HIS A 301 1.004 8.693 -3.842 1.00 32.12 H new ATOM 0 HD2 HIS A 301 1.032 11.893 -4.404 1.00 12.52 H new ATOM 0 HE1 HIS A 301 3.262 12.174 -0.806 1.00 50.12 H new ATOM 0 HE2 HIS A 301 1.852 13.462 -2.491 1.00 24.33 H new ATOM 46 N ARG A 302 3.458 6.685 -5.567 1.00 33.22 N ATOM 47 CA ARG A 302 3.334 5.511 -6.423 1.00 12.33 C ATOM 48 C ARG A 302 4.677 4.803 -6.570 1.00 64.11 C ATOM 49 O ARG A 302 4.732 3.601 -6.832 1.00 43.32 O ATOM 50 CB ARG A 302 2.802 5.912 -7.800 1.00 43.11 C ATOM 51 CG ARG A 302 3.488 7.135 -8.385 1.00 2.40 C ATOM 52 CD ARG A 302 3.039 7.394 -9.815 1.00 12.20 C ATOM 53 NE ARG A 302 1.594 7.587 -9.909 1.00 21.44 N ATOM 54 CZ ARG A 302 0.946 7.736 -11.058 1.00 31.22 C ATOM 55 NH1 ARG A 302 1.610 7.717 -12.205 1.00 24.30 N ATOM 56 NH2 ARG A 302 -0.370 7.906 -11.062 1.00 10.11 N ATOM 0 H ARG A 302 4.061 7.418 -5.940 1.00 33.22 H new ATOM 0 HA ARG A 302 2.629 4.823 -5.956 1.00 12.33 H new ATOM 0 HB2 ARG A 302 2.925 5.074 -8.486 1.00 43.11 H new ATOM 0 HB3 ARG A 302 1.732 6.107 -7.724 1.00 43.11 H new ATOM 0 HG2 ARG A 302 3.267 8.007 -7.769 1.00 2.40 H new ATOM 0 HG3 ARG A 302 4.569 6.994 -8.362 1.00 2.40 H new ATOM 0 HD2 ARG A 302 3.548 8.277 -10.200 1.00 12.20 H new ATOM 0 HD3 ARG A 302 3.334 6.555 -10.445 1.00 12.20 H new ATOM 0 HE ARG A 302 1.053 7.608 -9.044 1.00 21.44 H new ATOM 0 HH11 ARG A 302 2.622 7.588 -12.206 1.00 24.30 H new ATOM 0 HH12 ARG A 302 1.109 7.832 -13.086 1.00 24.30 H new ATOM 0 HH21 ARG A 302 -0.885 7.922 -10.182 1.00 10.11 H new ATOM 0 HH22 ARG A 302 -0.867 8.020 -11.945 1.00 10.11 H new ATOM 70 N LYS A 303 5.760 5.556 -6.402 1.00 33.15 N ATOM 71 CA LYS A 303 7.103 5.001 -6.515 1.00 43.30 C ATOM 72 C LYS A 303 7.293 3.833 -5.553 1.00 12.42 C ATOM 73 O LYS A 303 7.460 2.689 -5.976 1.00 13.40 O ATOM 74 CB LYS A 303 8.149 6.083 -6.235 1.00 32.34 C ATOM 75 CG LYS A 303 7.988 7.323 -7.096 1.00 65.43 C ATOM 76 CD LYS A 303 8.045 6.983 -8.576 1.00 55.24 C ATOM 77 CE LYS A 303 7.981 8.236 -9.438 1.00 74.50 C ATOM 78 NZ LYS A 303 9.303 8.916 -9.528 1.00 73.45 N ATOM 0 H LYS A 303 5.733 6.553 -6.187 1.00 33.15 H new ATOM 0 HA LYS A 303 7.233 4.634 -7.533 1.00 43.30 H new ATOM 0 HB2 LYS A 303 8.090 6.370 -5.185 1.00 32.34 H new ATOM 0 HB3 LYS A 303 9.143 5.666 -6.396 1.00 32.34 H new ATOM 0 HG2 LYS A 303 7.037 7.805 -6.868 1.00 65.43 H new ATOM 0 HG3 LYS A 303 8.774 8.039 -6.855 1.00 65.43 H new ATOM 0 HD2 LYS A 303 8.965 6.439 -8.790 1.00 55.24 H new ATOM 0 HD3 LYS A 303 7.217 6.322 -8.831 1.00 55.24 H new ATOM 0 HE2 LYS A 303 7.640 7.971 -10.439 1.00 74.50 H new ATOM 0 HE3 LYS A 303 7.246 8.925 -9.023 1.00 74.50 H new ATOM 0 HZ1 LYS A 303 9.217 9.764 -10.123 1.00 73.45 H new ATOM 0 HZ2 LYS A 303 9.617 9.192 -8.576 1.00 73.45 H new ATOM 0 HZ3 LYS A 303 9.999 8.267 -9.948 1.00 73.45 H new ATOM 92 N GLN A 304 7.266 4.130 -4.257 1.00 65.01 N ATOM 93 CA GLN A 304 7.434 3.103 -3.235 1.00 64.42 C ATOM 94 C GLN A 304 6.106 2.421 -2.925 1.00 23.20 C ATOM 95 O GLN A 304 5.030 2.947 -3.206 1.00 13.41 O ATOM 96 CB GLN A 304 8.018 3.713 -1.961 1.00 1.12 C ATOM 97 CG GLN A 304 9.538 3.773 -1.954 1.00 53.42 C ATOM 98 CD GLN A 304 10.167 2.560 -1.298 1.00 54.30 C ATOM 99 OE1 GLN A 304 9.956 2.303 -0.112 1.00 75.33 O ATOM 100 NE2 GLN A 304 10.945 1.808 -2.067 1.00 33.02 N ATOM 0 H GLN A 304 7.130 5.072 -3.891 1.00 65.01 H new ATOM 0 HA GLN A 304 8.125 2.353 -3.619 1.00 64.42 H new ATOM 0 HB2 GLN A 304 7.623 4.721 -1.837 1.00 1.12 H new ATOM 0 HB3 GLN A 304 7.682 3.131 -1.103 1.00 1.12 H new ATOM 0 HG2 GLN A 304 9.899 3.855 -2.979 1.00 53.42 H new ATOM 0 HG3 GLN A 304 9.860 4.673 -1.430 1.00 53.42 H new ATOM 0 HE21 GLN A 304 11.092 2.059 -3.045 1.00 33.02 H new ATOM 0 HE22 GLN A 304 11.396 0.979 -1.680 1.00 33.02 H new ATOM 109 N PRO A 305 6.181 1.219 -2.332 1.00 44.53 N ATOM 110 CA PRO A 305 4.994 0.440 -1.970 1.00 43.04 C ATOM 111 C PRO A 305 4.217 1.068 -0.819 1.00 53.30 C ATOM 112 O PRO A 305 4.531 2.172 -0.374 1.00 11.21 O ATOM 113 CB PRO A 305 5.574 -0.913 -1.549 1.00 15.55 C ATOM 114 CG PRO A 305 6.964 -0.608 -1.106 1.00 42.12 C ATOM 115 CD PRO A 305 7.432 0.532 -1.968 1.00 31.51 C ATOM 0 HA PRO A 305 4.281 0.377 -2.792 1.00 43.04 H new ATOM 0 HB2 PRO A 305 4.991 -1.360 -0.744 1.00 15.55 H new ATOM 0 HB3 PRO A 305 5.569 -1.621 -2.378 1.00 15.55 H new ATOM 0 HG2 PRO A 305 6.986 -0.334 -0.051 1.00 42.12 H new ATOM 0 HG3 PRO A 305 7.611 -1.477 -1.224 1.00 42.12 H new ATOM 0 HD2 PRO A 305 8.111 1.192 -1.428 1.00 31.51 H new ATOM 0 HD3 PRO A 305 7.967 0.177 -2.849 1.00 31.51 H new ATOM 123 N CYS A 306 3.200 0.359 -0.341 1.00 54.44 N ATOM 124 CA CYS A 306 2.376 0.847 0.757 1.00 14.34 C ATOM 125 C CYS A 306 3.242 1.281 1.936 1.00 4.21 C ATOM 126 O CYS A 306 4.384 0.848 2.092 1.00 51.11 O ATOM 127 CB CYS A 306 1.392 -0.236 1.205 1.00 22.13 C ATOM 128 SG CYS A 306 -0.356 0.166 0.884 1.00 4.02 S ATOM 0 H CYS A 306 2.927 -0.557 -0.698 1.00 54.44 H new ATOM 0 HA CYS A 306 1.817 1.712 0.401 1.00 14.34 H new ATOM 0 HB2 CYS A 306 1.638 -1.168 0.696 1.00 22.13 H new ATOM 0 HB3 CYS A 306 1.523 -0.411 2.273 1.00 22.13 H new ATOM 133 N PRO A 307 2.689 2.159 2.786 1.00 32.40 N ATOM 134 CA PRO A 307 3.393 2.671 3.965 1.00 15.13 C ATOM 135 C PRO A 307 3.581 1.603 5.037 1.00 62.23 C ATOM 136 O PRO A 307 4.587 1.594 5.748 1.00 14.13 O ATOM 137 CB PRO A 307 2.471 3.782 4.474 1.00 21.35 C ATOM 138 CG PRO A 307 1.117 3.406 3.981 1.00 55.23 C ATOM 139 CD PRO A 307 1.332 2.719 2.662 1.00 62.24 C ATOM 0 HA PRO A 307 4.400 3.011 3.723 1.00 15.13 H new ATOM 0 HB2 PRO A 307 2.492 3.847 5.562 1.00 21.35 H new ATOM 0 HB3 PRO A 307 2.776 4.756 4.091 1.00 21.35 H new ATOM 0 HG2 PRO A 307 0.614 2.746 4.687 1.00 55.23 H new ATOM 0 HG3 PRO A 307 0.486 4.287 3.864 1.00 55.23 H new ATOM 0 HD2 PRO A 307 0.590 1.940 2.489 1.00 62.24 H new ATOM 0 HD3 PRO A 307 1.260 3.418 1.829 1.00 62.24 H new ATOM 147 N TYR A 308 2.610 0.703 5.146 1.00 14.32 N ATOM 148 CA TYR A 308 2.668 -0.368 6.133 1.00 63.51 C ATOM 149 C TYR A 308 2.649 -1.735 5.455 1.00 54.25 C ATOM 150 O TYR A 308 3.412 -2.630 5.815 1.00 1.34 O ATOM 151 CB TYR A 308 1.496 -0.255 7.110 1.00 25.02 C ATOM 152 CG TYR A 308 1.681 0.822 8.155 1.00 24.04 C ATOM 153 CD1 TYR A 308 2.614 0.675 9.175 1.00 34.12 C ATOM 154 CD2 TYR A 308 0.925 1.987 8.122 1.00 20.01 C ATOM 155 CE1 TYR A 308 2.785 1.656 10.133 1.00 72.13 C ATOM 156 CE2 TYR A 308 1.090 2.974 9.074 1.00 45.02 C ATOM 157 CZ TYR A 308 2.022 2.804 10.078 1.00 73.33 C ATOM 158 OH TYR A 308 2.190 3.784 11.028 1.00 62.10 O ATOM 0 H TYR A 308 1.773 0.694 4.563 1.00 14.32 H new ATOM 0 HA TYR A 308 3.603 -0.268 6.685 1.00 63.51 H new ATOM 0 HB2 TYR A 308 0.584 -0.052 6.549 1.00 25.02 H new ATOM 0 HB3 TYR A 308 1.356 -1.214 7.609 1.00 25.02 H new ATOM 0 HD1 TYR A 308 3.215 -0.221 9.219 1.00 34.12 H new ATOM 0 HD2 TYR A 308 0.195 2.123 7.338 1.00 20.01 H new ATOM 0 HE1 TYR A 308 3.512 1.525 10.921 1.00 72.13 H new ATOM 0 HE2 TYR A 308 0.493 3.873 9.033 1.00 45.02 H new ATOM 0 HH TYR A 308 1.577 4.526 10.844 1.00 62.10 H new ATOM 168 N GLY A 309 1.770 -1.886 4.469 1.00 63.20 N ATOM 169 CA GLY A 309 1.667 -3.145 3.754 1.00 34.24 C ATOM 170 C GLY A 309 1.110 -4.259 4.619 1.00 53.31 C ATOM 171 O GLY A 309 -0.098 -4.334 4.846 1.00 11.22 O ATOM 0 H GLY A 309 1.128 -1.159 4.153 1.00 63.20 H new ATOM 0 HA2 GLY A 309 1.028 -3.012 2.881 1.00 34.24 H new ATOM 0 HA3 GLY A 309 2.652 -3.432 3.387 1.00 34.24 H new ATOM 175 N LYS A 310 1.991 -5.128 5.101 1.00 33.22 N ATOM 176 CA LYS A 310 1.581 -6.244 5.946 1.00 65.41 C ATOM 177 C LYS A 310 0.930 -5.744 7.231 1.00 64.21 C ATOM 178 O LYS A 310 0.007 -6.367 7.754 1.00 33.15 O ATOM 179 CB LYS A 310 2.787 -7.125 6.281 1.00 3.34 C ATOM 180 CG LYS A 310 3.977 -6.348 6.820 1.00 41.14 C ATOM 181 CD LYS A 310 5.025 -7.274 7.414 1.00 62.04 C ATOM 182 CE LYS A 310 4.799 -7.487 8.903 1.00 65.34 C ATOM 183 NZ LYS A 310 5.454 -6.429 9.720 1.00 13.53 N ATOM 0 H LYS A 310 2.994 -5.082 4.921 1.00 33.22 H new ATOM 0 HA LYS A 310 0.848 -6.834 5.396 1.00 65.41 H new ATOM 0 HB2 LYS A 310 2.488 -7.872 7.017 1.00 3.34 H new ATOM 0 HB3 LYS A 310 3.092 -7.665 5.385 1.00 3.34 H new ATOM 0 HG2 LYS A 310 4.423 -5.760 6.017 1.00 41.14 H new ATOM 0 HG3 LYS A 310 3.639 -5.644 7.581 1.00 41.14 H new ATOM 0 HD2 LYS A 310 4.997 -8.234 6.899 1.00 62.04 H new ATOM 0 HD3 LYS A 310 6.018 -6.854 7.252 1.00 62.04 H new ATOM 0 HE2 LYS A 310 3.729 -7.496 9.110 1.00 65.34 H new ATOM 0 HE3 LYS A 310 5.188 -8.463 9.193 1.00 65.34 H new ATOM 0 HZ1 LYS A 310 4.802 -6.114 10.467 1.00 13.53 H new ATOM 0 HZ2 LYS A 310 6.319 -6.811 10.153 1.00 13.53 H new ATOM 0 HZ3 LYS A 310 5.699 -5.622 9.111 1.00 13.53 H new ATOM 197 N LYS A 311 1.416 -4.614 7.734 1.00 61.00 N ATOM 198 CA LYS A 311 0.879 -4.028 8.956 1.00 62.40 C ATOM 199 C LYS A 311 -0.323 -3.140 8.652 1.00 1.11 C ATOM 200 O LYS A 311 -1.094 -2.793 9.547 1.00 42.23 O ATOM 201 CB LYS A 311 1.959 -3.214 9.673 1.00 62.14 C ATOM 202 CG LYS A 311 3.096 -4.061 10.220 1.00 12.32 C ATOM 203 CD LYS A 311 4.425 -3.328 10.143 1.00 54.54 C ATOM 204 CE LYS A 311 4.546 -2.277 11.236 1.00 61.22 C ATOM 205 NZ LYS A 311 5.892 -1.640 11.246 1.00 63.05 N ATOM 0 H LYS A 311 2.181 -4.086 7.314 1.00 61.00 H new ATOM 0 HA LYS A 311 0.553 -4.840 9.605 1.00 62.40 H new ATOM 0 HB2 LYS A 311 2.366 -2.477 8.981 1.00 62.14 H new ATOM 0 HB3 LYS A 311 1.501 -2.662 10.494 1.00 62.14 H new ATOM 0 HG2 LYS A 311 2.886 -4.328 11.256 1.00 12.32 H new ATOM 0 HG3 LYS A 311 3.160 -4.992 9.658 1.00 12.32 H new ATOM 0 HD2 LYS A 311 5.242 -4.044 10.233 1.00 54.54 H new ATOM 0 HD3 LYS A 311 4.524 -2.853 9.167 1.00 54.54 H new ATOM 0 HE2 LYS A 311 3.783 -1.512 11.090 1.00 61.22 H new ATOM 0 HE3 LYS A 311 4.355 -2.737 12.205 1.00 61.22 H new ATOM 0 HZ1 LYS A 311 5.934 -0.930 12.005 1.00 63.05 H new ATOM 0 HZ2 LYS A 311 6.618 -2.366 11.410 1.00 63.05 H new ATOM 0 HZ3 LYS A 311 6.065 -1.179 10.330 1.00 63.05 H new ATOM 219 N CYS A 312 -0.478 -2.776 7.383 1.00 3.50 N ATOM 220 CA CYS A 312 -1.586 -1.930 6.960 1.00 53.30 C ATOM 221 C CYS A 312 -2.918 -2.491 7.450 1.00 64.25 C ATOM 222 O CYS A 312 -3.132 -3.704 7.446 1.00 32.01 O ATOM 223 CB CYS A 312 -1.604 -1.801 5.435 1.00 3.32 C ATOM 224 SG CYS A 312 -2.544 -0.366 4.820 1.00 24.14 S ATOM 0 H CYS A 312 0.151 -3.055 6.630 1.00 3.50 H new ATOM 0 HA CYS A 312 -1.444 -0.943 7.400 1.00 53.30 H new ATOM 0 HB2 CYS A 312 -0.578 -1.731 5.075 1.00 3.32 H new ATOM 0 HB3 CYS A 312 -2.029 -2.710 5.009 1.00 3.32 H new ATOM 0 HG CYS A 312 -2.411 -0.281 3.530 1.00 24.14 H new ATOM 229 N THR A 313 -3.811 -1.601 7.870 1.00 72.14 N ATOM 230 CA THR A 313 -5.121 -2.006 8.363 1.00 24.32 C ATOM 231 C THR A 313 -6.150 -2.023 7.239 1.00 11.11 C ATOM 232 O THR A 313 -7.076 -2.835 7.244 1.00 20.11 O ATOM 233 CB THR A 313 -5.614 -1.071 9.482 1.00 14.34 C ATOM 234 OG1 THR A 313 -5.546 0.292 9.047 1.00 73.42 O ATOM 235 CG2 THR A 313 -4.781 -1.248 10.743 1.00 11.51 C ATOM 0 H THR A 313 -3.651 -0.594 7.879 1.00 72.14 H new ATOM 0 HA THR A 313 -5.010 -3.013 8.765 1.00 24.32 H new ATOM 0 HB THR A 313 -6.648 -1.328 9.710 1.00 14.34 H new ATOM 0 HG1 THR A 313 -5.863 0.880 9.764 1.00 73.42 H new ATOM 0 HG21 THR A 313 -5.149 -0.577 11.519 1.00 11.51 H new ATOM 0 HG22 THR A 313 -4.858 -2.279 11.088 1.00 11.51 H new ATOM 0 HG23 THR A 313 -3.738 -1.015 10.526 1.00 11.51 H new ATOM 243 N TYR A 314 -5.983 -1.123 6.277 1.00 52.52 N ATOM 244 CA TYR A 314 -6.900 -1.033 5.147 1.00 33.22 C ATOM 245 C TYR A 314 -7.024 -2.377 4.437 1.00 64.32 C ATOM 246 O TYR A 314 -8.117 -2.928 4.310 1.00 1.03 O ATOM 247 CB TYR A 314 -6.424 0.035 4.160 1.00 35.52 C ATOM 248 CG TYR A 314 -6.083 1.354 4.815 1.00 51.01 C ATOM 249 CD1 TYR A 314 -6.919 1.915 5.773 1.00 74.22 C ATOM 250 CD2 TYR A 314 -4.922 2.040 4.476 1.00 33.35 C ATOM 251 CE1 TYR A 314 -6.611 3.121 6.372 1.00 63.11 C ATOM 252 CE2 TYR A 314 -4.606 3.246 5.072 1.00 22.35 C ATOM 253 CZ TYR A 314 -5.453 3.782 6.019 1.00 53.34 C ATOM 254 OH TYR A 314 -5.142 4.982 6.615 1.00 4.31 O ATOM 0 H TYR A 314 -5.221 -0.445 6.257 1.00 52.52 H new ATOM 0 HA TYR A 314 -7.881 -0.753 5.530 1.00 33.22 H new ATOM 0 HB2 TYR A 314 -5.546 -0.336 3.631 1.00 35.52 H new ATOM 0 HB3 TYR A 314 -7.201 0.200 3.413 1.00 35.52 H new ATOM 0 HD1 TYR A 314 -7.825 1.399 6.054 1.00 74.22 H new ATOM 0 HD2 TYR A 314 -4.256 1.623 3.735 1.00 33.35 H new ATOM 0 HE1 TYR A 314 -7.273 3.544 7.113 1.00 63.11 H new ATOM 0 HE2 TYR A 314 -3.700 3.766 4.797 1.00 22.35 H new ATOM 0 HH TYR A 314 -4.293 5.315 6.256 1.00 4.31 H new ATOM 264 N GLY A 315 -5.892 -2.903 3.977 1.00 0.10 N ATOM 265 CA GLY A 315 -5.894 -4.179 3.286 1.00 4.10 C ATOM 266 C GLY A 315 -6.471 -4.081 1.888 1.00 11.41 C ATOM 267 O GLY A 315 -5.732 -4.082 0.902 1.00 23.34 O ATOM 0 H GLY A 315 -4.974 -2.468 4.071 1.00 0.10 H new ATOM 0 HA2 GLY A 315 -4.874 -4.559 3.229 1.00 4.10 H new ATOM 0 HA3 GLY A 315 -6.471 -4.901 3.864 1.00 4.10 H new ATOM 271 N ILE A 316 -7.794 -3.998 1.800 1.00 4.34 N ATOM 272 CA ILE A 316 -8.470 -3.899 0.513 1.00 41.34 C ATOM 273 C ILE A 316 -8.806 -2.450 0.178 1.00 73.25 C ATOM 274 O ILE A 316 -9.024 -2.104 -0.984 1.00 35.14 O ATOM 275 CB ILE A 316 -9.764 -4.733 0.490 1.00 23.31 C ATOM 276 CG1 ILE A 316 -9.485 -6.160 0.969 1.00 12.34 C ATOM 277 CG2 ILE A 316 -10.361 -4.747 -0.908 1.00 52.25 C ATOM 278 CD1 ILE A 316 -8.499 -6.908 0.100 1.00 5.30 C ATOM 0 H ILE A 316 -8.419 -3.997 2.606 1.00 4.34 H new ATOM 0 HA ILE A 316 -7.782 -4.292 -0.235 1.00 41.34 H new ATOM 0 HB ILE A 316 -10.485 -4.276 1.167 1.00 23.31 H new ATOM 0 HG12 ILE A 316 -9.103 -6.124 1.989 1.00 12.34 H new ATOM 0 HG13 ILE A 316 -10.423 -6.714 0.999 1.00 12.34 H new ATOM 0 HG21 ILE A 316 -11.275 -5.341 -0.907 1.00 52.25 H new ATOM 0 HG22 ILE A 316 -10.591 -3.727 -1.216 1.00 52.25 H new ATOM 0 HG23 ILE A 316 -9.645 -5.183 -1.605 1.00 52.25 H new ATOM 0 HD11 ILE A 316 -8.350 -7.911 0.499 1.00 5.30 H new ATOM 0 HD12 ILE A 316 -8.888 -6.976 -0.916 1.00 5.30 H new ATOM 0 HD13 ILE A 316 -7.547 -6.377 0.089 1.00 5.30 H new ATOM 290 N LYS A 317 -8.846 -1.606 1.203 1.00 44.33 N ATOM 291 CA LYS A 317 -9.153 -0.192 1.019 1.00 73.11 C ATOM 292 C LYS A 317 -7.891 0.602 0.698 1.00 62.11 C ATOM 293 O LYS A 317 -7.961 1.718 0.182 1.00 63.23 O ATOM 294 CB LYS A 317 -9.819 0.374 2.275 1.00 5.21 C ATOM 295 CG LYS A 317 -10.644 -0.647 3.038 1.00 55.11 C ATOM 296 CD LYS A 317 -11.840 0.000 3.718 1.00 31.20 C ATOM 297 CE LYS A 317 -13.065 -0.006 2.816 1.00 13.02 C ATOM 298 NZ LYS A 317 -13.086 1.168 1.901 1.00 31.51 N ATOM 0 H LYS A 317 -8.670 -1.876 2.171 1.00 44.33 H new ATOM 0 HA LYS A 317 -9.841 -0.102 0.178 1.00 73.11 H new ATOM 0 HB2 LYS A 317 -9.049 0.774 2.935 1.00 5.21 H new ATOM 0 HB3 LYS A 317 -10.460 1.208 1.991 1.00 5.21 H new ATOM 0 HG2 LYS A 317 -10.988 -1.423 2.354 1.00 55.11 H new ATOM 0 HG3 LYS A 317 -10.019 -1.136 3.786 1.00 55.11 H new ATOM 0 HD2 LYS A 317 -12.065 -0.531 4.643 1.00 31.20 H new ATOM 0 HD3 LYS A 317 -11.593 1.026 3.992 1.00 31.20 H new ATOM 0 HE2 LYS A 317 -13.079 -0.924 2.229 1.00 13.02 H new ATOM 0 HE3 LYS A 317 -13.967 -0.005 3.428 1.00 13.02 H new ATOM 0 HZ1 LYS A 317 -14.044 1.291 1.516 1.00 31.51 H new ATOM 0 HZ2 LYS A 317 -12.811 2.023 2.426 1.00 31.51 H new ATOM 0 HZ3 LYS A 317 -12.417 1.012 1.120 1.00 31.51 H new ATOM 312 N CYS A 318 -6.736 0.018 1.004 1.00 14.24 N ATOM 313 CA CYS A 318 -5.458 0.671 0.747 1.00 32.23 C ATOM 314 C CYS A 318 -5.375 1.155 -0.697 1.00 63.41 C ATOM 315 O CYS A 318 -5.617 0.393 -1.633 1.00 54.03 O ATOM 316 CB CYS A 318 -4.304 -0.290 1.042 1.00 21.00 C ATOM 317 SG CYS A 318 -2.656 0.483 0.967 1.00 31.33 S ATOM 0 H CYS A 318 -6.660 -0.906 1.430 1.00 14.24 H new ATOM 0 HA CYS A 318 -5.380 1.536 1.406 1.00 32.23 H new ATOM 0 HB2 CYS A 318 -4.447 -0.720 2.033 1.00 21.00 H new ATOM 0 HB3 CYS A 318 -4.340 -1.114 0.329 1.00 21.00 H new ATOM 322 N ARG A 319 -5.029 2.426 -0.870 1.00 71.22 N ATOM 323 CA ARG A 319 -4.915 3.013 -2.200 1.00 24.21 C ATOM 324 C ARG A 319 -3.508 2.819 -2.760 1.00 14.34 C ATOM 325 O ARG A 319 -3.315 2.767 -3.975 1.00 3.42 O ATOM 326 CB ARG A 319 -5.256 4.503 -2.154 1.00 74.33 C ATOM 327 CG ARG A 319 -6.613 4.797 -1.536 1.00 13.52 C ATOM 328 CD ARG A 319 -7.745 4.229 -2.378 1.00 13.31 C ATOM 329 NE ARG A 319 -7.691 4.701 -3.759 1.00 65.13 N ATOM 330 CZ ARG A 319 -8.532 4.302 -4.706 1.00 11.35 C ATOM 331 NH1 ARG A 319 -9.489 3.429 -4.422 1.00 50.10 N ATOM 332 NH2 ARG A 319 -8.418 4.778 -5.939 1.00 62.13 N ATOM 0 H ARG A 319 -4.823 3.069 -0.106 1.00 71.22 H new ATOM 0 HA ARG A 319 -5.622 2.506 -2.856 1.00 24.21 H new ATOM 0 HB2 ARG A 319 -4.486 5.026 -1.586 1.00 74.33 H new ATOM 0 HB3 ARG A 319 -5.233 4.904 -3.167 1.00 74.33 H new ATOM 0 HG2 ARG A 319 -6.656 4.373 -0.533 1.00 13.52 H new ATOM 0 HG3 ARG A 319 -6.741 5.875 -1.432 1.00 13.52 H new ATOM 0 HD2 ARG A 319 -7.695 3.140 -2.365 1.00 13.31 H new ATOM 0 HD3 ARG A 319 -8.701 4.510 -1.936 1.00 13.31 H new ATOM 0 HE ARG A 319 -6.967 5.374 -4.010 1.00 65.13 H new ATOM 0 HH11 ARG A 319 -9.580 3.063 -3.474 1.00 50.10 H new ATOM 0 HH12 ARG A 319 -10.134 3.124 -5.151 1.00 50.10 H new ATOM 0 HH21 ARG A 319 -7.684 5.451 -6.160 1.00 62.13 H new ATOM 0 HH22 ARG A 319 -9.064 4.471 -6.666 1.00 62.13 H new ATOM 346 N PHE A 320 -2.531 2.714 -1.866 1.00 64.04 N ATOM 347 CA PHE A 320 -1.142 2.528 -2.271 1.00 53.14 C ATOM 348 C PHE A 320 -0.939 1.153 -2.900 1.00 63.05 C ATOM 349 O PHE A 320 -1.871 0.355 -2.989 1.00 23.23 O ATOM 350 CB PHE A 320 -0.211 2.693 -1.067 1.00 72.01 C ATOM 351 CG PHE A 320 0.390 4.065 -0.959 1.00 52.12 C ATOM 352 CD1 PHE A 320 -0.416 5.176 -0.764 1.00 63.14 C ATOM 353 CD2 PHE A 320 1.761 4.245 -1.051 1.00 34.04 C ATOM 354 CE1 PHE A 320 0.135 6.439 -0.664 1.00 43.53 C ATOM 355 CE2 PHE A 320 2.317 5.506 -0.952 1.00 4.21 C ATOM 356 CZ PHE A 320 1.504 6.604 -0.757 1.00 55.24 C ATOM 0 H PHE A 320 -2.675 2.754 -0.857 1.00 64.04 H new ATOM 0 HA PHE A 320 -0.901 3.288 -3.015 1.00 53.14 H new ATOM 0 HB2 PHE A 320 -0.767 2.476 -0.155 1.00 72.01 H new ATOM 0 HB3 PHE A 320 0.591 1.958 -1.134 1.00 72.01 H new ATOM 0 HD1 PHE A 320 -1.486 5.053 -0.689 1.00 63.14 H new ATOM 0 HD2 PHE A 320 2.403 3.389 -1.202 1.00 34.04 H new ATOM 0 HE1 PHE A 320 -0.504 7.297 -0.513 1.00 43.53 H new ATOM 0 HE2 PHE A 320 3.387 5.632 -1.027 1.00 4.21 H new ATOM 0 HZ PHE A 320 1.937 7.590 -0.677 1.00 55.24 H new ATOM 366 N PHE A 321 0.288 0.885 -3.338 1.00 2.03 N ATOM 367 CA PHE A 321 0.615 -0.393 -3.961 1.00 13.24 C ATOM 368 C PHE A 321 1.141 -1.383 -2.926 1.00 60.43 C ATOM 369 O PHE A 321 2.224 -1.201 -2.370 1.00 25.11 O ATOM 370 CB PHE A 321 1.653 -0.193 -5.066 1.00 61.24 C ATOM 371 CG PHE A 321 2.192 -1.481 -5.622 1.00 54.32 C ATOM 372 CD1 PHE A 321 1.337 -2.427 -6.165 1.00 30.45 C ATOM 373 CD2 PHE A 321 3.551 -1.744 -5.603 1.00 3.42 C ATOM 374 CE1 PHE A 321 1.830 -3.613 -6.676 1.00 51.13 C ATOM 375 CE2 PHE A 321 4.050 -2.927 -6.114 1.00 21.34 C ATOM 376 CZ PHE A 321 3.188 -3.863 -6.652 1.00 14.45 C ATOM 0 H PHE A 321 1.071 1.535 -3.273 1.00 2.03 H new ATOM 0 HA PHE A 321 -0.297 -0.801 -4.398 1.00 13.24 H new ATOM 0 HB2 PHE A 321 1.204 0.383 -5.875 1.00 61.24 H new ATOM 0 HB3 PHE A 321 2.480 0.399 -4.674 1.00 61.24 H new ATOM 0 HD1 PHE A 321 0.274 -2.236 -6.189 1.00 30.45 H new ATOM 0 HD2 PHE A 321 4.229 -1.016 -5.184 1.00 3.42 H new ATOM 0 HE1 PHE A 321 1.153 -4.344 -7.094 1.00 51.13 H new ATOM 0 HE2 PHE A 321 5.112 -3.120 -6.093 1.00 21.34 H new ATOM 0 HZ PHE A 321 3.575 -4.788 -7.053 1.00 14.45 H new ATOM 386 N HIS A 322 0.365 -2.433 -2.673 1.00 13.55 N ATOM 387 CA HIS A 322 0.752 -3.453 -1.705 1.00 23.11 C ATOM 388 C HIS A 322 1.735 -4.443 -2.324 1.00 11.03 C ATOM 389 O HIS A 322 1.779 -4.635 -3.538 1.00 52.34 O ATOM 390 CB HIS A 322 -0.483 -4.195 -1.193 1.00 73.10 C ATOM 391 CG HIS A 322 -1.083 -3.584 0.035 1.00 44.41 C ATOM 392 ND1 HIS A 322 -0.838 -4.056 1.307 1.00 13.15 N ATOM 393 CD2 HIS A 322 -1.920 -2.529 0.182 1.00 63.14 C ATOM 394 CE1 HIS A 322 -1.500 -3.320 2.182 1.00 31.21 C ATOM 395 NE2 HIS A 322 -2.164 -2.387 1.525 1.00 1.32 N ATOM 0 H HIS A 322 -0.534 -2.599 -3.125 1.00 13.55 H new ATOM 0 HA HIS A 322 1.242 -2.957 -0.867 1.00 23.11 H new ATOM 0 HB2 HIS A 322 -1.235 -4.219 -1.982 1.00 73.10 H new ATOM 0 HB3 HIS A 322 -0.213 -5.229 -0.979 1.00 73.10 H new ATOM 0 HD1 HIS A 322 -0.239 -4.849 1.537 1.00 13.15 H new ATOM 0 HD2 HIS A 322 -2.321 -1.914 -0.610 1.00 63.14 H new ATOM 0 HE1 HIS A 322 -1.498 -3.458 3.253 1.00 31.21 H new ATOM 404 N PRO A 323 2.543 -5.087 -1.468 1.00 61.23 N ATOM 405 CA PRO A 323 3.541 -6.067 -1.909 1.00 32.43 C ATOM 406 C PRO A 323 2.902 -7.352 -2.425 1.00 33.21 C ATOM 407 O PRO A 323 3.484 -8.058 -3.249 1.00 10.44 O ATOM 408 CB PRO A 323 4.349 -6.345 -0.638 1.00 40.14 C ATOM 409 CG PRO A 323 3.416 -6.033 0.480 1.00 21.33 C ATOM 410 CD PRO A 323 2.546 -4.907 -0.007 1.00 24.30 C ATOM 0 HA PRO A 323 4.140 -5.694 -2.739 1.00 32.43 H new ATOM 0 HB2 PRO A 323 4.681 -7.383 -0.599 1.00 40.14 H new ATOM 0 HB3 PRO A 323 5.243 -5.723 -0.593 1.00 40.14 H new ATOM 0 HG2 PRO A 323 2.816 -6.904 0.742 1.00 21.33 H new ATOM 0 HG3 PRO A 323 3.964 -5.743 1.376 1.00 21.33 H new ATOM 0 HD2 PRO A 323 1.540 -4.968 0.408 1.00 24.30 H new ATOM 0 HD3 PRO A 323 2.949 -3.935 0.278 1.00 24.30 H new ATOM 418 N GLU A 324 1.701 -7.649 -1.936 1.00 5.13 N ATOM 419 CA GLU A 324 0.985 -8.849 -2.349 1.00 21.31 C ATOM 420 C GLU A 324 -0.131 -8.506 -3.333 1.00 4.05 C ATOM 421 O GLU A 324 -0.968 -9.348 -3.655 1.00 31.41 O ATOM 422 CB GLU A 324 0.402 -9.567 -1.130 1.00 63.24 C ATOM 423 CG GLU A 324 1.435 -9.894 -0.065 1.00 23.44 C ATOM 424 CD GLU A 324 0.846 -9.922 1.332 1.00 74.45 C ATOM 425 OE1 GLU A 324 -0.378 -10.142 1.454 1.00 53.24 O ATOM 426 OE2 GLU A 324 1.606 -9.725 2.302 1.00 21.01 O ATOM 0 H GLU A 324 1.205 -7.075 -1.254 1.00 5.13 H new ATOM 0 HA GLU A 324 1.694 -9.511 -2.847 1.00 21.31 H new ATOM 0 HB2 GLU A 324 -0.377 -8.944 -0.690 1.00 63.24 H new ATOM 0 HB3 GLU A 324 -0.076 -10.491 -1.457 1.00 63.24 H new ATOM 0 HG2 GLU A 324 1.884 -10.863 -0.285 1.00 23.44 H new ATOM 0 HG3 GLU A 324 2.236 -9.156 -0.103 1.00 23.44 H new