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 -165:sc= -13.1! USER MOD Set 1.2: A 312 CYS SG : rot -43:sc= -0.823 USER MOD Set 1.3: A 318 CYS SG : rot -133:sc= -7.39! USER MOD Set 1.4: A 322 HIS : no HE2:sc= -1.67 K(o=-23,f=-30!) USER MOD Single : A 301 HIS : no HD1:sc= -0.142 X(o=-0.14,f=0) USER MOD Single : A 303 LYS NZ :NH3+ -166:sc= -0.265 (180deg=-0.82) USER MOD Single : A 304 GLN : amide:sc= -1.42 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+ 158:sc= -0.136 (180deg=-0.835) 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 7.014 9.874 -2.037 1.00 22.13 N ATOM 13 CA GLU A 300 6.877 8.726 -2.925 1.00 53.02 C ATOM 14 C GLU A 300 5.418 8.290 -3.027 1.00 72.55 C ATOM 15 O GLU A 300 4.940 7.488 -2.224 1.00 24.33 O ATOM 16 CB GLU A 300 7.736 7.562 -2.428 1.00 74.22 C ATOM 17 CG GLU A 300 9.163 7.960 -2.089 1.00 54.42 C ATOM 18 CD GLU A 300 9.824 8.759 -3.196 1.00 32.25 C ATOM 19 OE1 GLU A 300 10.534 8.151 -4.023 1.00 61.55 O ATOM 20 OE2 GLU A 300 9.630 9.992 -3.235 1.00 3.31 O ATOM 0 HA GLU A 300 7.220 9.022 -3.916 1.00 53.02 H new ATOM 0 HB2 GLU A 300 7.269 7.128 -1.544 1.00 74.22 H new ATOM 0 HB3 GLU A 300 7.756 6.784 -3.192 1.00 74.22 H new ATOM 0 HG2 GLU A 300 9.164 8.548 -1.171 1.00 54.42 H new ATOM 0 HG3 GLU A 300 9.750 7.063 -1.893 1.00 54.42 H new ATOM 28 N HIS A 301 4.715 8.822 -4.021 1.00 53.02 N ATOM 29 CA HIS A 301 3.310 8.488 -4.230 1.00 22.34 C ATOM 30 C HIS A 301 3.170 7.290 -5.165 1.00 41.02 C ATOM 31 O HIS A 301 2.281 6.455 -4.992 1.00 3.53 O ATOM 32 CB HIS A 301 2.557 9.689 -4.803 1.00 23.45 C ATOM 33 CG HIS A 301 1.077 9.479 -4.897 1.00 24.22 C ATOM 34 ND1 HIS A 301 0.182 10.016 -3.996 1.00 62.14 N ATOM 35 CD2 HIS A 301 0.337 8.786 -5.794 1.00 0.22 C ATOM 36 CE1 HIS A 301 -1.044 9.662 -4.334 1.00 74.40 C ATOM 37 NE2 HIS A 301 -0.979 8.915 -5.422 1.00 31.15 N ATOM 0 H HIS A 301 5.095 9.487 -4.695 1.00 53.02 H new ATOM 0 HA HIS A 301 2.877 8.226 -3.265 1.00 22.34 H new ATOM 0 HB2 HIS A 301 2.753 10.561 -4.180 1.00 23.45 H new ATOM 0 HB3 HIS A 301 2.948 9.912 -5.796 1.00 23.45 H new ATOM 0 HD2 HIS A 301 0.711 8.235 -6.644 1.00 0.22 H new ATOM 0 HE1 HIS A 301 -1.947 9.937 -3.810 1.00 74.40 H new ATOM 0 HE2 HIS A 301 -1.776 8.502 -5.906 1.00 31.15 H new ATOM 46 N ARG A 302 4.052 7.214 -6.156 1.00 20.52 N ATOM 47 CA ARG A 302 4.024 6.120 -7.120 1.00 72.33 C ATOM 48 C ARG A 302 5.422 5.542 -7.326 1.00 74.33 C ATOM 49 O ARG A 302 5.735 5.012 -8.392 1.00 21.10 O ATOM 50 CB ARG A 302 3.458 6.603 -8.456 1.00 42.20 C ATOM 51 CG ARG A 302 4.296 7.686 -9.117 1.00 25.41 C ATOM 52 CD ARG A 302 4.205 7.613 -10.633 1.00 3.21 C ATOM 53 NE ARG A 302 2.853 7.883 -11.113 1.00 64.44 N ATOM 54 CZ ARG A 302 2.531 7.953 -12.400 1.00 74.32 C ATOM 55 NH1 ARG A 302 3.459 7.773 -13.331 1.00 1.41 N ATOM 56 NH2 ARG A 302 1.278 8.202 -12.759 1.00 74.11 N ATOM 0 H ARG A 302 4.794 7.896 -6.313 1.00 20.52 H new ATOM 0 HA ARG A 302 3.379 5.336 -6.723 1.00 72.33 H new ATOM 0 HB2 ARG A 302 3.376 5.754 -9.135 1.00 42.20 H new ATOM 0 HB3 ARG A 302 2.449 6.983 -8.297 1.00 42.20 H new ATOM 0 HG2 ARG A 302 3.959 8.666 -8.778 1.00 25.41 H new ATOM 0 HG3 ARG A 302 5.336 7.582 -8.808 1.00 25.41 H new ATOM 0 HD2 ARG A 302 4.896 8.332 -11.073 1.00 3.21 H new ATOM 0 HD3 ARG A 302 4.518 6.624 -10.968 1.00 3.21 H new ATOM 0 HE ARG A 302 2.116 8.026 -10.423 1.00 64.44 H new ATOM 0 HH11 ARG A 302 4.423 7.580 -13.060 1.00 1.41 H new ATOM 0 HH12 ARG A 302 3.208 7.827 -14.318 1.00 1.41 H new ATOM 0 HH21 ARG A 302 0.561 8.340 -12.047 1.00 74.11 H new ATOM 0 HH22 ARG A 302 1.032 8.256 -13.747 1.00 74.11 H new ATOM 70 N LYS A 303 6.257 5.648 -6.299 1.00 3.31 N ATOM 71 CA LYS A 303 7.622 5.137 -6.366 1.00 13.11 C ATOM 72 C LYS A 303 7.818 3.985 -5.386 1.00 64.42 C ATOM 73 O LYS A 303 8.289 2.912 -5.764 1.00 60.01 O ATOM 74 CB LYS A 303 8.622 6.254 -6.063 1.00 44.22 C ATOM 75 CG LYS A 303 8.333 7.547 -6.805 1.00 54.40 C ATOM 76 CD LYS A 303 8.390 7.352 -8.310 1.00 70.34 C ATOM 77 CE LYS A 303 9.809 7.078 -8.784 1.00 24.33 C ATOM 78 NZ LYS A 303 10.806 7.914 -8.060 1.00 30.03 N ATOM 0 H LYS A 303 6.013 6.083 -5.409 1.00 3.31 H new ATOM 0 HA LYS A 303 7.797 4.767 -7.376 1.00 13.11 H new ATOM 0 HB2 LYS A 303 8.619 6.452 -4.991 1.00 44.22 H new ATOM 0 HB3 LYS A 303 9.624 5.913 -6.322 1.00 44.22 H new ATOM 0 HG2 LYS A 303 7.347 7.917 -6.522 1.00 54.40 H new ATOM 0 HG3 LYS A 303 9.056 8.307 -6.508 1.00 54.40 H new ATOM 0 HD2 LYS A 303 7.744 6.522 -8.595 1.00 70.34 H new ATOM 0 HD3 LYS A 303 8.005 8.242 -8.808 1.00 70.34 H new ATOM 0 HE2 LYS A 303 10.044 6.024 -8.637 1.00 24.33 H new ATOM 0 HE3 LYS A 303 9.879 7.274 -9.854 1.00 24.33 H new ATOM 0 HZ1 LYS A 303 11.717 7.880 -8.561 1.00 30.03 H new ATOM 0 HZ2 LYS A 303 10.470 8.897 -8.019 1.00 30.03 H new ATOM 0 HZ3 LYS A 303 10.928 7.550 -7.094 1.00 30.03 H new ATOM 92 N GLN A 304 7.454 4.213 -4.129 1.00 3.43 N ATOM 93 CA GLN A 304 7.591 3.193 -3.096 1.00 62.41 C ATOM 94 C GLN A 304 6.261 2.488 -2.848 1.00 1.31 C ATOM 95 O GLN A 304 5.190 2.994 -3.186 1.00 20.42 O ATOM 96 CB GLN A 304 8.101 3.818 -1.797 1.00 21.44 C ATOM 97 CG GLN A 304 9.617 3.890 -1.711 1.00 31.51 C ATOM 98 CD GLN A 304 10.214 2.728 -0.941 1.00 62.50 C ATOM 99 OE1 GLN A 304 10.115 2.663 0.285 1.00 53.34 O ATOM 100 NE2 GLN A 304 10.839 1.801 -1.659 1.00 1.35 N ATOM 0 H GLN A 304 7.062 5.095 -3.801 1.00 3.43 H new ATOM 0 HA GLN A 304 8.314 2.454 -3.443 1.00 62.41 H new ATOM 0 HB2 GLN A 304 7.692 4.824 -1.702 1.00 21.44 H new ATOM 0 HB3 GLN A 304 7.725 3.240 -0.953 1.00 21.44 H new ATOM 0 HG2 GLN A 304 10.034 3.906 -2.718 1.00 31.51 H new ATOM 0 HG3 GLN A 304 9.906 4.825 -1.232 1.00 31.51 H new ATOM 0 HE21 GLN A 304 10.897 1.895 -2.673 1.00 1.35 H new ATOM 0 HE22 GLN A 304 11.260 0.996 -1.196 1.00 1.35 H new ATOM 109 N PRO A 305 6.329 1.293 -2.245 1.00 33.24 N ATOM 110 CA PRO A 305 5.139 0.493 -1.937 1.00 53.12 C ATOM 111 C PRO A 305 4.293 1.113 -0.830 1.00 52.15 C ATOM 112 O PRO A 305 4.559 2.230 -0.384 1.00 14.13 O ATOM 113 CB PRO A 305 5.720 -0.846 -1.479 1.00 31.15 C ATOM 114 CG PRO A 305 7.080 -0.514 -0.969 1.00 65.54 C ATOM 115 CD PRO A 305 7.571 0.629 -1.814 1.00 54.23 C ATOM 0 HA PRO A 305 4.470 0.412 -2.794 1.00 53.12 H new ATOM 0 HB2 PRO A 305 5.105 -1.299 -0.701 1.00 31.15 H new ATOM 0 HB3 PRO A 305 5.769 -1.559 -2.302 1.00 31.15 H new ATOM 0 HG2 PRO A 305 7.044 -0.234 0.084 1.00 65.54 H new ATOM 0 HG3 PRO A 305 7.747 -1.373 -1.048 1.00 65.54 H new ATOM 0 HD2 PRO A 305 8.211 1.304 -1.245 1.00 54.23 H new ATOM 0 HD3 PRO A 305 8.155 0.278 -2.665 1.00 54.23 H new ATOM 123 N CYS A 306 3.273 0.383 -0.392 1.00 1.53 N ATOM 124 CA CYS A 306 2.387 0.862 0.662 1.00 22.23 C ATOM 125 C CYS A 306 3.187 1.324 1.877 1.00 40.22 C ATOM 126 O CYS A 306 4.335 0.928 2.083 1.00 72.05 O ATOM 127 CB CYS A 306 1.407 -0.239 1.073 1.00 30.12 C ATOM 128 SG CYS A 306 -0.329 0.115 0.647 1.00 20.22 S ATOM 0 H CYS A 306 3.039 -0.543 -0.751 1.00 1.53 H new ATOM 0 HA CYS A 306 1.827 1.712 0.272 1.00 22.23 H new ATOM 0 HB2 CYS A 306 1.704 -1.172 0.595 1.00 30.12 H new ATOM 0 HB3 CYS A 306 1.482 -0.394 2.149 1.00 30.12 H new ATOM 0 HG CYS A 306 -1.109 -0.702 1.290 1.00 20.22 H new ATOM 133 N PRO A 307 2.568 2.182 2.702 1.00 44.33 N ATOM 134 CA PRO A 307 3.204 2.716 3.910 1.00 21.25 C ATOM 135 C PRO A 307 3.381 1.654 4.990 1.00 61.32 C ATOM 136 O PRO A 307 4.349 1.682 5.750 1.00 52.50 O ATOM 137 CB PRO A 307 2.224 3.795 4.378 1.00 4.34 C ATOM 138 CG PRO A 307 0.906 3.376 3.827 1.00 74.31 C ATOM 139 CD PRO A 307 1.201 2.696 2.519 1.00 45.23 C ATOM 0 HA PRO A 307 4.209 3.089 3.711 1.00 21.25 H new ATOM 0 HB2 PRO A 307 2.196 3.859 5.466 1.00 4.34 H new ATOM 0 HB3 PRO A 307 2.513 4.779 4.008 1.00 4.34 H new ATOM 0 HG2 PRO A 307 0.394 2.700 4.512 1.00 74.31 H new ATOM 0 HG3 PRO A 307 0.253 4.236 3.681 1.00 74.31 H new ATOM 0 HD2 PRO A 307 0.493 1.892 2.316 1.00 45.23 H new ATOM 0 HD3 PRO A 307 1.142 3.392 1.682 1.00 45.23 H new ATOM 147 N TYR A 308 2.441 0.716 5.051 1.00 5.22 N ATOM 148 CA TYR A 308 2.494 -0.355 6.038 1.00 13.44 C ATOM 149 C TYR A 308 2.564 -1.719 5.360 1.00 22.52 C ATOM 150 O TYR A 308 3.343 -2.584 5.760 1.00 54.21 O ATOM 151 CB TYR A 308 1.270 -0.291 6.955 1.00 64.33 C ATOM 152 CG TYR A 308 1.298 0.871 7.922 1.00 20.42 C ATOM 153 CD1 TYR A 308 1.958 0.770 9.141 1.00 60.30 C ATOM 154 CD2 TYR A 308 0.663 2.068 7.619 1.00 41.20 C ATOM 155 CE1 TYR A 308 1.986 1.828 10.028 1.00 11.23 C ATOM 156 CE2 TYR A 308 0.687 3.133 8.499 1.00 11.13 C ATOM 157 CZ TYR A 308 1.349 3.008 9.703 1.00 64.32 C ATOM 158 OH TYR A 308 1.373 4.065 10.583 1.00 23.32 O ATOM 0 H TYR A 308 1.634 0.676 4.428 1.00 5.22 H new ATOM 0 HA TYR A 308 3.396 -0.220 6.635 1.00 13.44 H new ATOM 0 HB2 TYR A 308 0.371 -0.222 6.343 1.00 64.33 H new ATOM 0 HB3 TYR A 308 1.200 -1.221 7.519 1.00 64.33 H new ATOM 0 HD1 TYR A 308 2.458 -0.152 9.399 1.00 60.30 H new ATOM 0 HD2 TYR A 308 0.141 2.168 6.679 1.00 41.20 H new ATOM 0 HE1 TYR A 308 2.504 1.732 10.971 1.00 11.23 H new ATOM 0 HE2 TYR A 308 0.190 4.058 8.246 1.00 11.13 H new ATOM 0 HH TYR A 308 0.878 4.820 10.201 1.00 23.32 H new ATOM 168 N GLY A 309 1.744 -1.903 4.329 1.00 65.11 N ATOM 169 CA GLY A 309 1.730 -3.163 3.610 1.00 35.50 C ATOM 170 C GLY A 309 1.143 -4.294 4.433 1.00 65.23 C ATOM 171 O GLY A 309 -0.072 -4.484 4.465 1.00 14.22 O ATOM 0 H GLY A 309 1.090 -1.202 3.980 1.00 65.11 H new ATOM 0 HA2 GLY A 309 1.153 -3.048 2.693 1.00 35.50 H new ATOM 0 HA3 GLY A 309 2.747 -3.422 3.316 1.00 35.50 H new ATOM 175 N LYS A 310 2.011 -5.048 5.100 1.00 21.31 N ATOM 176 CA LYS A 310 1.574 -6.167 5.928 1.00 45.14 C ATOM 177 C LYS A 310 0.827 -5.672 7.162 1.00 53.25 C ATOM 178 O LYS A 310 -0.118 -6.310 7.626 1.00 54.11 O ATOM 179 CB LYS A 310 2.776 -7.014 6.351 1.00 21.34 C ATOM 180 CG LYS A 310 3.897 -6.206 6.981 1.00 41.03 C ATOM 181 CD LYS A 310 4.944 -7.106 7.617 1.00 43.14 C ATOM 182 CE LYS A 310 4.664 -7.328 9.096 1.00 64.03 C ATOM 183 NZ LYS A 310 3.612 -8.358 9.313 1.00 51.43 N ATOM 0 H LYS A 310 3.021 -4.905 5.083 1.00 21.31 H new ATOM 0 HA LYS A 310 0.895 -6.781 5.337 1.00 45.14 H new ATOM 0 HB2 LYS A 310 2.444 -7.773 7.059 1.00 21.34 H new ATOM 0 HB3 LYS A 310 3.164 -7.540 5.479 1.00 21.34 H new ATOM 0 HG2 LYS A 310 4.366 -5.580 6.222 1.00 41.03 H new ATOM 0 HG3 LYS A 310 3.484 -5.537 7.736 1.00 41.03 H new ATOM 0 HD2 LYS A 310 4.962 -8.066 7.101 1.00 43.14 H new ATOM 0 HD3 LYS A 310 5.931 -6.660 7.495 1.00 43.14 H new ATOM 0 HE2 LYS A 310 5.582 -7.635 9.597 1.00 64.03 H new ATOM 0 HE3 LYS A 310 4.351 -6.388 9.551 1.00 64.03 H new ATOM 0 HZ1 LYS A 310 3.702 -8.750 10.272 1.00 51.43 H new ATOM 0 HZ2 LYS A 310 2.673 -7.924 9.203 1.00 51.43 H new ATOM 0 HZ3 LYS A 310 3.724 -9.121 8.615 1.00 51.43 H new ATOM 197 N LYS A 311 1.256 -4.530 7.688 1.00 73.00 N ATOM 198 CA LYS A 311 0.626 -3.946 8.867 1.00 34.12 C ATOM 199 C LYS A 311 -0.600 -3.126 8.479 1.00 51.13 C ATOM 200 O LYS A 311 -1.466 -2.854 9.311 1.00 14.23 O ATOM 201 CB LYS A 311 1.625 -3.066 9.620 1.00 13.34 C ATOM 202 CG LYS A 311 2.744 -3.847 10.287 1.00 10.12 C ATOM 203 CD LYS A 311 3.923 -2.952 10.629 1.00 63.44 C ATOM 204 CE LYS A 311 5.004 -3.716 11.378 1.00 71.50 C ATOM 205 NZ LYS A 311 6.340 -3.076 11.228 1.00 2.11 N ATOM 0 H LYS A 311 2.038 -3.990 7.317 1.00 73.00 H new ATOM 0 HA LYS A 311 0.305 -4.759 9.518 1.00 34.12 H new ATOM 0 HB2 LYS A 311 2.059 -2.348 8.925 1.00 13.34 H new ATOM 0 HB3 LYS A 311 1.092 -2.493 10.378 1.00 13.34 H new ATOM 0 HG2 LYS A 311 2.368 -4.318 11.195 1.00 10.12 H new ATOM 0 HG3 LYS A 311 3.074 -4.648 9.625 1.00 10.12 H new ATOM 0 HD2 LYS A 311 4.340 -2.533 9.714 1.00 63.44 H new ATOM 0 HD3 LYS A 311 3.581 -2.114 11.236 1.00 63.44 H new ATOM 0 HE2 LYS A 311 4.744 -3.771 12.435 1.00 71.50 H new ATOM 0 HE3 LYS A 311 5.048 -4.740 11.007 1.00 71.50 H new ATOM 0 HZ1 LYS A 311 7.049 -3.626 11.753 1.00 2.11 H new ATOM 0 HZ2 LYS A 311 6.600 -3.047 10.221 1.00 2.11 H new ATOM 0 HZ3 LYS A 311 6.305 -2.107 11.605 1.00 2.11 H new ATOM 219 N CYS A 312 -0.667 -2.734 7.211 1.00 35.40 N ATOM 220 CA CYS A 312 -1.788 -1.946 6.712 1.00 32.25 C ATOM 221 C CYS A 312 -3.117 -2.603 7.070 1.00 72.45 C ATOM 222 O CYS A 312 -3.400 -3.726 6.652 1.00 34.42 O ATOM 223 CB CYS A 312 -1.682 -1.775 5.196 1.00 11.00 C ATOM 224 SG CYS A 312 -2.517 -0.287 4.556 1.00 55.14 S ATOM 0 H CYS A 312 0.042 -2.949 6.510 1.00 35.40 H new ATOM 0 HA CYS A 312 -1.750 -0.965 7.185 1.00 32.25 H new ATOM 0 HB2 CYS A 312 -0.629 -1.736 4.918 1.00 11.00 H new ATOM 0 HB3 CYS A 312 -2.107 -2.654 4.711 1.00 11.00 H new ATOM 0 HG CYS A 312 -3.670 -0.152 5.140 1.00 55.14 H new ATOM 229 N THR A 313 -3.932 -1.895 7.846 1.00 54.14 N ATOM 230 CA THR A 313 -5.231 -2.409 8.261 1.00 74.12 C ATOM 231 C THR A 313 -6.212 -2.430 7.094 1.00 20.45 C ATOM 232 O THR A 313 -7.140 -3.238 7.066 1.00 61.31 O ATOM 233 CB THR A 313 -5.829 -1.567 9.404 1.00 22.13 C ATOM 234 OG1 THR A 313 -5.949 -0.200 8.995 1.00 2.23 O ATOM 235 CG2 THR A 313 -4.962 -1.655 10.651 1.00 53.44 C ATOM 0 H THR A 313 -3.715 -0.963 8.200 1.00 54.14 H new ATOM 0 HA THR A 313 -5.070 -3.427 8.615 1.00 74.12 H new ATOM 0 HB THR A 313 -6.817 -1.963 9.639 1.00 22.13 H new ATOM 0 HG1 THR A 313 -6.331 0.328 9.727 1.00 2.23 H new ATOM 0 HG21 THR A 313 -5.404 -1.053 11.445 1.00 53.44 H new ATOM 0 HG22 THR A 313 -4.897 -2.693 10.977 1.00 53.44 H new ATOM 0 HG23 THR A 313 -3.963 -1.282 10.426 1.00 53.44 H new ATOM 243 N TYR A 314 -6.000 -1.538 6.133 1.00 74.20 N ATOM 244 CA TYR A 314 -6.867 -1.454 4.963 1.00 14.45 C ATOM 245 C TYR A 314 -6.868 -2.768 4.189 1.00 25.20 C ATOM 246 O TYR A 314 -7.913 -3.381 3.984 1.00 35.33 O ATOM 247 CB TYR A 314 -6.419 -0.312 4.051 1.00 63.11 C ATOM 248 CG TYR A 314 -6.147 0.981 4.787 1.00 1.11 C ATOM 249 CD1 TYR A 314 -7.016 1.438 5.770 1.00 24.14 C ATOM 250 CD2 TYR A 314 -5.024 1.745 4.499 1.00 45.22 C ATOM 251 CE1 TYR A 314 -6.772 2.619 6.445 1.00 21.15 C ATOM 252 CE2 TYR A 314 -4.771 2.926 5.170 1.00 72.33 C ATOM 253 CZ TYR A 314 -5.648 3.358 6.142 1.00 12.45 C ATOM 254 OH TYR A 314 -5.402 4.535 6.812 1.00 0.32 O ATOM 0 H TYR A 314 -5.235 -0.863 6.141 1.00 74.20 H new ATOM 0 HA TYR A 314 -7.882 -1.257 5.309 1.00 14.45 H new ATOM 0 HB2 TYR A 314 -5.516 -0.615 3.520 1.00 63.11 H new ATOM 0 HB3 TYR A 314 -7.188 -0.137 3.298 1.00 63.11 H new ATOM 0 HD1 TYR A 314 -7.897 0.861 6.011 1.00 24.14 H new ATOM 0 HD2 TYR A 314 -4.336 1.410 3.737 1.00 45.22 H new ATOM 0 HE1 TYR A 314 -7.458 2.961 7.206 1.00 21.15 H new ATOM 0 HE2 TYR A 314 -3.892 3.507 4.934 1.00 72.33 H new ATOM 0 HH TYR A 314 -4.570 4.932 6.481 1.00 0.32 H new ATOM 264 N GLY A 315 -5.682 -3.196 3.762 1.00 33.24 N ATOM 265 CA GLY A 315 -5.566 -4.435 3.016 1.00 75.31 C ATOM 266 C GLY A 315 -6.123 -4.320 1.610 1.00 45.11 C ATOM 267 O GLY A 315 -5.369 -4.155 0.650 1.00 52.41 O ATOM 0 H GLY A 315 -4.801 -2.706 3.920 1.00 33.24 H new ATOM 0 HA2 GLY A 315 -4.517 -4.728 2.965 1.00 75.31 H new ATOM 0 HA3 GLY A 315 -6.093 -5.227 3.549 1.00 75.31 H new ATOM 271 N ILE A 316 -7.442 -4.408 1.488 1.00 34.25 N ATOM 272 CA ILE A 316 -8.097 -4.313 0.190 1.00 75.14 C ATOM 273 C ILE A 316 -8.622 -2.903 -0.060 1.00 11.05 C ATOM 274 O ILE A 316 -8.995 -2.556 -1.180 1.00 54.23 O ATOM 275 CB ILE A 316 -9.264 -5.311 0.073 1.00 54.20 C ATOM 276 CG1 ILE A 316 -8.818 -6.706 0.517 1.00 41.54 C ATOM 277 CG2 ILE A 316 -9.791 -5.346 -1.354 1.00 11.25 C ATOM 278 CD1 ILE A 316 -7.699 -7.277 -0.324 1.00 51.12 C ATOM 0 H ILE A 316 -8.079 -4.545 2.273 1.00 34.25 H new ATOM 0 HA ILE A 316 -7.345 -4.556 -0.560 1.00 75.14 H new ATOM 0 HB ILE A 316 -10.070 -4.982 0.729 1.00 54.20 H new ATOM 0 HG12 ILE A 316 -8.494 -6.661 1.557 1.00 41.54 H new ATOM 0 HG13 ILE A 316 -9.672 -7.382 0.478 1.00 41.54 H new ATOM 0 HG21 ILE A 316 -10.615 -6.056 -1.420 1.00 11.25 H new ATOM 0 HG22 ILE A 316 -10.143 -4.354 -1.636 1.00 11.25 H new ATOM 0 HG23 ILE A 316 -8.992 -5.653 -2.029 1.00 11.25 H new ATOM 0 HD11 ILE A 316 -7.434 -8.267 0.047 1.00 51.12 H new ATOM 0 HD12 ILE A 316 -8.026 -7.354 -1.361 1.00 51.12 H new ATOM 0 HD13 ILE A 316 -6.829 -6.623 -0.265 1.00 51.12 H new ATOM 290 N LYS A 317 -8.645 -2.092 0.992 1.00 4.45 N ATOM 291 CA LYS A 317 -9.120 -0.717 0.890 1.00 60.53 C ATOM 292 C LYS A 317 -7.967 0.236 0.590 1.00 33.21 C ATOM 293 O LYS A 317 -8.177 1.345 0.097 1.00 14.54 O ATOM 294 CB LYS A 317 -9.819 -0.299 2.185 1.00 64.02 C ATOM 295 CG LYS A 317 -10.469 -1.454 2.926 1.00 74.04 C ATOM 296 CD LYS A 317 -11.494 -2.166 2.059 1.00 35.21 C ATOM 297 CE LYS A 317 -12.797 -2.394 2.811 1.00 60.10 C ATOM 298 NZ LYS A 317 -13.950 -2.563 1.883 1.00 2.42 N ATOM 0 H LYS A 317 -8.340 -2.364 1.927 1.00 4.45 H new ATOM 0 HA LYS A 317 -9.834 -0.666 0.068 1.00 60.53 H new ATOM 0 HB2 LYS A 317 -9.093 0.180 2.842 1.00 64.02 H new ATOM 0 HB3 LYS A 317 -10.579 0.447 1.953 1.00 64.02 H new ATOM 0 HG2 LYS A 317 -9.703 -2.162 3.241 1.00 74.04 H new ATOM 0 HG3 LYS A 317 -10.951 -1.082 3.830 1.00 74.04 H new ATOM 0 HD2 LYS A 317 -11.688 -1.576 1.163 1.00 35.21 H new ATOM 0 HD3 LYS A 317 -11.091 -3.123 1.729 1.00 35.21 H new ATOM 0 HE2 LYS A 317 -12.704 -3.280 3.439 1.00 60.10 H new ATOM 0 HE3 LYS A 317 -12.986 -1.550 3.475 1.00 60.10 H new ATOM 0 HZ1 LYS A 317 -14.819 -2.716 2.433 1.00 2.42 H new ATOM 0 HZ2 LYS A 317 -14.055 -1.708 1.301 1.00 2.42 H new ATOM 0 HZ3 LYS A 317 -13.782 -3.383 1.266 1.00 2.42 H new ATOM 312 N CYS A 318 -6.749 -0.203 0.889 1.00 73.01 N ATOM 313 CA CYS A 318 -5.563 0.610 0.651 1.00 34.14 C ATOM 314 C CYS A 318 -5.538 1.129 -0.783 1.00 43.11 C ATOM 315 O CYS A 318 -6.034 0.474 -1.700 1.00 33.51 O ATOM 316 CB CYS A 318 -4.298 -0.203 0.934 1.00 12.33 C ATOM 317 SG CYS A 318 -2.774 0.794 1.000 1.00 15.32 S ATOM 0 H CYS A 318 -6.558 -1.118 1.297 1.00 73.01 H new ATOM 0 HA CYS A 318 -5.597 1.465 1.327 1.00 34.14 H new ATOM 0 HB2 CYS A 318 -4.419 -0.726 1.883 1.00 12.33 H new ATOM 0 HB3 CYS A 318 -4.188 -0.965 0.162 1.00 12.33 H new ATOM 0 HG CYS A 318 -1.848 0.218 0.293 1.00 15.32 H new ATOM 322 N ARG A 319 -4.956 2.309 -0.970 1.00 33.04 N ATOM 323 CA ARG A 319 -4.866 2.917 -2.292 1.00 73.44 C ATOM 324 C ARG A 319 -3.471 2.733 -2.881 1.00 72.12 C ATOM 325 O ARG A 319 -3.298 2.711 -4.100 1.00 73.32 O ATOM 326 CB ARG A 319 -5.208 4.406 -2.217 1.00 20.03 C ATOM 327 CG ARG A 319 -6.694 4.697 -2.345 1.00 2.22 C ATOM 328 CD ARG A 319 -6.950 6.167 -2.643 1.00 21.15 C ATOM 329 NE ARG A 319 -6.877 6.989 -1.438 1.00 61.23 N ATOM 330 CZ ARG A 319 -6.768 8.313 -1.458 1.00 15.15 C ATOM 331 NH1 ARG A 319 -6.721 8.960 -2.614 1.00 21.11 N ATOM 332 NH2 ARG A 319 -6.708 8.992 -0.319 1.00 41.23 N ATOM 0 H ARG A 319 -4.539 2.863 -0.222 1.00 33.04 H new ATOM 0 HA ARG A 319 -5.585 2.419 -2.943 1.00 73.44 H new ATOM 0 HB2 ARG A 319 -4.849 4.805 -1.269 1.00 20.03 H new ATOM 0 HB3 ARG A 319 -4.674 4.933 -3.008 1.00 20.03 H new ATOM 0 HG2 ARG A 319 -7.119 4.084 -3.140 1.00 2.22 H new ATOM 0 HG3 ARG A 319 -7.201 4.418 -1.422 1.00 2.22 H new ATOM 0 HD2 ARG A 319 -6.219 6.522 -3.369 1.00 21.15 H new ATOM 0 HD3 ARG A 319 -7.934 6.279 -3.099 1.00 21.15 H new ATOM 0 HE ARG A 319 -6.912 6.521 -0.532 1.00 61.23 H new ATOM 0 HH11 ARG A 319 -6.769 8.441 -3.491 1.00 21.11 H new ATOM 0 HH12 ARG A 319 -6.637 9.976 -2.626 1.00 21.11 H new ATOM 0 HH21 ARG A 319 -6.746 8.497 0.572 1.00 41.23 H new ATOM 0 HH22 ARG A 319 -6.624 10.008 -0.335 1.00 41.23 H new ATOM 346 N PHE A 320 -2.478 2.602 -2.008 1.00 40.11 N ATOM 347 CA PHE A 320 -1.098 2.422 -2.442 1.00 23.30 C ATOM 348 C PHE A 320 -0.886 1.023 -3.015 1.00 45.21 C ATOM 349 O PHE A 320 -1.790 0.188 -2.995 1.00 11.11 O ATOM 350 CB PHE A 320 -0.139 2.656 -1.273 1.00 12.41 C ATOM 351 CG PHE A 320 0.444 4.040 -1.244 1.00 33.22 C ATOM 352 CD1 PHE A 320 -0.381 5.153 -1.212 1.00 23.04 C ATOM 353 CD2 PHE A 320 1.817 4.228 -1.249 1.00 23.04 C ATOM 354 CE1 PHE A 320 0.153 6.427 -1.186 1.00 44.53 C ATOM 355 CE2 PHE A 320 2.356 5.500 -1.222 1.00 3.40 C ATOM 356 CZ PHE A 320 1.523 6.602 -1.190 1.00 70.53 C ATOM 0 H PHE A 320 -2.603 2.617 -0.996 1.00 40.11 H new ATOM 0 HA PHE A 320 -0.892 3.152 -3.225 1.00 23.30 H new ATOM 0 HB2 PHE A 320 -0.668 2.473 -0.338 1.00 12.41 H new ATOM 0 HB3 PHE A 320 0.672 1.930 -1.328 1.00 12.41 H new ATOM 0 HD1 PHE A 320 -1.453 5.023 -1.207 1.00 23.04 H new ATOM 0 HD2 PHE A 320 2.473 3.371 -1.274 1.00 23.04 H new ATOM 0 HE1 PHE A 320 -0.501 7.286 -1.163 1.00 44.53 H new ATOM 0 HE2 PHE A 320 3.428 5.633 -1.226 1.00 3.40 H new ATOM 0 HZ PHE A 320 1.942 7.597 -1.168 1.00 70.53 H new ATOM 366 N PHE A 321 0.316 0.776 -3.528 1.00 34.23 N ATOM 367 CA PHE A 321 0.646 -0.519 -4.109 1.00 63.30 C ATOM 368 C PHE A 321 1.181 -1.472 -3.044 1.00 33.45 C ATOM 369 O PHE A 321 2.151 -1.166 -2.350 1.00 23.33 O ATOM 370 CB PHE A 321 1.680 -0.352 -5.224 1.00 64.24 C ATOM 371 CG PHE A 321 1.951 -1.618 -5.985 1.00 73.34 C ATOM 372 CD1 PHE A 321 1.158 -1.977 -7.064 1.00 54.21 C ATOM 373 CD2 PHE A 321 2.997 -2.452 -5.623 1.00 12.44 C ATOM 374 CE1 PHE A 321 1.404 -3.141 -7.767 1.00 62.34 C ATOM 375 CE2 PHE A 321 3.248 -3.617 -6.322 1.00 54.24 C ATOM 376 CZ PHE A 321 2.450 -3.962 -7.395 1.00 34.33 C ATOM 0 H PHE A 321 1.076 1.456 -3.553 1.00 34.23 H new ATOM 0 HA PHE A 321 -0.266 -0.944 -4.528 1.00 63.30 H new ATOM 0 HB2 PHE A 321 1.333 0.413 -5.919 1.00 64.24 H new ATOM 0 HB3 PHE A 321 2.613 0.010 -4.792 1.00 64.24 H new ATOM 0 HD1 PHE A 321 0.338 -1.339 -7.359 1.00 54.21 H new ATOM 0 HD2 PHE A 321 3.624 -2.188 -4.784 1.00 12.44 H new ATOM 0 HE1 PHE A 321 0.779 -3.408 -8.606 1.00 62.34 H new ATOM 0 HE2 PHE A 321 4.067 -4.257 -6.030 1.00 54.24 H new ATOM 0 HZ PHE A 321 2.644 -4.873 -7.942 1.00 34.33 H new ATOM 386 N HIS A 322 0.539 -2.630 -2.919 1.00 62.41 N ATOM 387 CA HIS A 322 0.949 -3.629 -1.939 1.00 62.30 C ATOM 388 C HIS A 322 1.910 -4.640 -2.561 1.00 12.45 C ATOM 389 O HIS A 322 1.930 -4.848 -3.774 1.00 34.21 O ATOM 390 CB HIS A 322 -0.274 -4.352 -1.374 1.00 20.20 C ATOM 391 CG HIS A 322 -0.898 -3.652 -0.206 1.00 24.31 C ATOM 392 ND1 HIS A 322 -0.635 -3.994 1.104 1.00 55.31 N ATOM 393 CD2 HIS A 322 -1.774 -2.622 -0.157 1.00 13.22 C ATOM 394 CE1 HIS A 322 -1.326 -3.205 1.908 1.00 3.10 C ATOM 395 NE2 HIS A 322 -2.024 -2.364 1.169 1.00 53.22 N ATOM 0 H HIS A 322 -0.267 -2.899 -3.484 1.00 62.41 H new ATOM 0 HA HIS A 322 1.465 -3.115 -1.128 1.00 62.30 H new ATOM 0 HB2 HIS A 322 -1.019 -4.459 -2.163 1.00 20.20 H new ATOM 0 HB3 HIS A 322 0.017 -5.358 -1.071 1.00 20.20 H new ATOM 0 HD1 HIS A 322 -0.006 -4.739 1.405 1.00 55.31 H new ATOM 0 HD2 HIS A 322 -2.198 -2.100 -1.002 1.00 13.22 H new ATOM 0 HE1 HIS A 322 -1.320 -3.242 2.987 1.00 3.10 H new ATOM 404 N PRO A 323 2.726 -5.282 -1.712 1.00 13.34 N ATOM 405 CA PRO A 323 3.704 -6.279 -2.156 1.00 33.04 C ATOM 406 C PRO A 323 3.040 -7.563 -2.643 1.00 11.03 C ATOM 407 O PRO A 323 3.537 -8.219 -3.559 1.00 55.40 O ATOM 408 CB PRO A 323 4.531 -6.550 -0.896 1.00 31.42 C ATOM 409 CG PRO A 323 3.621 -6.213 0.235 1.00 14.50 C ATOM 410 CD PRO A 323 2.756 -5.083 -0.253 1.00 4.20 C ATOM 0 HA PRO A 323 4.294 -5.924 -3.001 1.00 33.04 H new ATOM 0 HB2 PRO A 323 4.852 -7.591 -0.849 1.00 31.42 H new ATOM 0 HB3 PRO A 323 5.432 -5.937 -0.875 1.00 31.42 H new ATOM 0 HG2 PRO A 323 3.015 -7.074 0.519 1.00 14.50 H new ATOM 0 HG3 PRO A 323 4.188 -5.917 1.118 1.00 14.50 H new ATOM 0 HD2 PRO A 323 1.756 -5.127 0.179 1.00 4.20 H new ATOM 0 HD3 PRO A 323 3.176 -4.112 0.012 1.00 4.20 H new ATOM 418 N GLU A 324 1.917 -7.915 -2.026 1.00 24.44 N ATOM 419 CA GLU A 324 1.187 -9.122 -2.398 1.00 43.31 C ATOM 420 C GLU A 324 -0.087 -8.772 -3.162 1.00 22.20 C ATOM 421 O GLU A 324 -0.575 -9.562 -3.970 1.00 72.51 O ATOM 422 CB GLU A 324 0.841 -9.941 -1.152 1.00 40.34 C ATOM 423 CG GLU A 324 2.046 -10.278 -0.291 1.00 44.23 C ATOM 424 CD GLU A 324 1.660 -10.710 1.110 1.00 52.23 C ATOM 425 OE1 GLU A 324 1.056 -9.893 1.837 1.00 5.20 O ATOM 426 OE2 GLU A 324 1.960 -11.865 1.479 1.00 54.42 O ATOM 0 H GLU A 324 1.493 -7.382 -1.267 1.00 24.44 H new ATOM 0 HA GLU A 324 1.828 -9.718 -3.048 1.00 43.31 H new ATOM 0 HB2 GLU A 324 0.120 -9.386 -0.552 1.00 40.34 H new ATOM 0 HB3 GLU A 324 0.355 -10.867 -1.460 1.00 40.34 H new ATOM 0 HG2 GLU A 324 2.617 -11.074 -0.768 1.00 44.23 H new ATOM 0 HG3 GLU A 324 2.700 -9.408 -0.232 1.00 44.23 H new