USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 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 -104:sc= -13! USER MOD Set 1.2: A 312 CYS SG : rot -159:sc= -0.105 USER MOD Set 1.3: A 318 CYS SG : rot -137:sc= -5.29! USER MOD Set 1.4: A 322 HIS : no HE2:sc= -3.34 K(o=-22,f=-24!) USER MOD Single : A 301 HIS : no HD1:sc= -0.227 X(o=-0.23,f=-0.0065) USER MOD Single : A 303 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 304 GLN : amide:sc= -1.58 X(o=-1.6,f=-1.8) 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= 0.0424 USER MOD Single : A 314 TYR OH : rot 180:sc= 0 USER MOD Single : A 317 LYS NZ :NH3+ 151:sc= 0.33 (180deg=-0.173) USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 300 6.767 9.603 -2.950 1.00 74.33 N ATOM 13 CA GLU A 300 6.871 8.255 -3.498 1.00 22.33 C ATOM 14 C GLU A 300 5.509 7.569 -3.520 1.00 42.14 C ATOM 15 O GLU A 300 5.381 6.403 -3.141 1.00 44.50 O ATOM 16 CB GLU A 300 7.860 7.423 -2.679 1.00 24.24 C ATOM 17 CG GLU A 300 7.727 7.622 -1.178 1.00 40.32 C ATOM 18 CD GLU A 300 6.349 7.254 -0.661 1.00 3.21 C ATOM 19 OE1 GLU A 300 5.544 8.176 -0.411 1.00 61.14 O ATOM 20 OE2 GLU A 300 6.078 6.045 -0.506 1.00 15.22 O ATOM 0 HA GLU A 300 7.234 8.334 -4.523 1.00 22.33 H new ATOM 0 HB2 GLU A 300 7.714 6.368 -2.911 1.00 24.24 H new ATOM 0 HB3 GLU A 300 8.875 7.679 -2.982 1.00 24.24 H new ATOM 0 HG2 GLU A 300 8.476 7.017 -0.667 1.00 40.32 H new ATOM 0 HG3 GLU A 300 7.937 8.663 -0.933 1.00 40.32 H new ATOM 28 N HIS A 301 4.492 8.299 -3.965 1.00 44.41 N ATOM 29 CA HIS A 301 3.138 7.763 -4.037 1.00 72.13 C ATOM 30 C HIS A 301 3.119 6.434 -4.788 1.00 23.04 C ATOM 31 O HIS A 301 2.441 5.491 -4.382 1.00 11.12 O ATOM 32 CB HIS A 301 2.206 8.762 -4.724 1.00 32.12 C ATOM 33 CG HIS A 301 0.759 8.554 -4.397 1.00 65.52 C ATOM 34 ND1 HIS A 301 -0.131 7.959 -5.266 1.00 21.42 N ATOM 35 CD2 HIS A 301 0.048 8.863 -3.287 1.00 41.04 C ATOM 36 CE1 HIS A 301 -1.326 7.913 -4.706 1.00 74.33 C ATOM 37 NE2 HIS A 301 -1.245 8.454 -3.504 1.00 41.23 N ATOM 0 H HIS A 301 4.580 9.265 -4.282 1.00 44.41 H new ATOM 0 HA HIS A 301 2.788 7.591 -3.019 1.00 72.13 H new ATOM 0 HB2 HIS A 301 2.494 9.773 -4.435 1.00 32.12 H new ATOM 0 HB3 HIS A 301 2.340 8.689 -5.803 1.00 32.12 H new ATOM 0 HD2 HIS A 301 0.427 9.342 -2.396 1.00 41.04 H new ATOM 0 HE1 HIS A 301 -2.218 7.503 -5.155 1.00 74.33 H new ATOM 0 HE2 HIS A 301 -2.017 8.552 -2.844 1.00 41.23 H new ATOM 46 N ARG A 302 3.868 6.369 -5.883 1.00 25.22 N ATOM 47 CA ARG A 302 3.937 5.156 -6.691 1.00 3.11 C ATOM 48 C ARG A 302 5.349 4.577 -6.684 1.00 32.53 C ATOM 49 O ARG A 302 5.539 3.375 -6.872 1.00 33.25 O ATOM 50 CB ARG A 302 3.503 5.450 -8.128 1.00 52.30 C ATOM 51 CG ARG A 302 4.164 6.682 -8.724 1.00 74.13 C ATOM 52 CD ARG A 302 4.129 6.652 -10.244 1.00 21.32 C ATOM 53 NE ARG A 302 3.573 7.881 -10.803 1.00 60.22 N ATOM 54 CZ ARG A 302 2.283 8.194 -10.753 1.00 72.21 C ATOM 55 NH1 ARG A 302 1.421 7.371 -10.172 1.00 41.10 N ATOM 56 NH2 ARG A 302 1.853 9.331 -11.285 1.00 3.03 N ATOM 0 H ARG A 302 4.436 7.141 -6.232 1.00 25.22 H new ATOM 0 HA ARG A 302 3.259 4.421 -6.256 1.00 3.11 H new ATOM 0 HB2 ARG A 302 3.734 4.587 -8.752 1.00 52.30 H new ATOM 0 HB3 ARG A 302 2.421 5.581 -8.152 1.00 52.30 H new ATOM 0 HG2 ARG A 302 3.657 7.578 -8.365 1.00 74.13 H new ATOM 0 HG3 ARG A 302 5.198 6.742 -8.384 1.00 74.13 H new ATOM 0 HD2 ARG A 302 5.139 6.504 -10.627 1.00 21.32 H new ATOM 0 HD3 ARG A 302 3.534 5.801 -10.576 1.00 21.32 H new ATOM 0 HE ARG A 302 4.210 8.535 -11.257 1.00 60.22 H new ATOM 0 HH11 ARG A 302 1.748 6.496 -9.762 1.00 41.10 H new ATOM 0 HH12 ARG A 302 0.431 7.613 -10.135 1.00 41.10 H new ATOM 0 HH21 ARG A 302 2.513 9.966 -11.733 1.00 3.03 H new ATOM 0 HH22 ARG A 302 0.862 9.570 -11.246 1.00 3.03 H new ATOM 70 N LYS A 303 6.335 5.439 -6.465 1.00 64.31 N ATOM 71 CA LYS A 303 7.730 5.014 -6.432 1.00 23.32 C ATOM 72 C LYS A 303 7.934 3.894 -5.416 1.00 14.53 C ATOM 73 O LYS A 303 8.641 2.924 -5.683 1.00 42.45 O ATOM 74 CB LYS A 303 8.637 6.198 -6.091 1.00 13.05 C ATOM 75 CG LYS A 303 8.868 7.144 -7.257 1.00 33.32 C ATOM 76 CD LYS A 303 8.281 8.518 -6.985 1.00 1.24 C ATOM 77 CE LYS A 303 8.705 9.525 -8.043 1.00 41.22 C ATOM 78 NZ LYS A 303 9.992 10.188 -7.694 1.00 54.43 N ATOM 0 H LYS A 303 6.195 6.437 -6.308 1.00 64.31 H new ATOM 0 HA LYS A 303 7.992 4.636 -7.420 1.00 23.32 H new ATOM 0 HB2 LYS A 303 8.197 6.755 -5.264 1.00 13.05 H new ATOM 0 HB3 LYS A 303 9.599 5.820 -5.745 1.00 13.05 H new ATOM 0 HG2 LYS A 303 9.938 7.235 -7.446 1.00 33.32 H new ATOM 0 HG3 LYS A 303 8.419 6.728 -8.159 1.00 33.32 H new ATOM 0 HD2 LYS A 303 7.193 8.452 -6.960 1.00 1.24 H new ATOM 0 HD3 LYS A 303 8.602 8.864 -6.003 1.00 1.24 H new ATOM 0 HE2 LYS A 303 8.805 9.021 -9.004 1.00 41.22 H new ATOM 0 HE3 LYS A 303 7.927 10.280 -8.158 1.00 41.22 H new ATOM 0 HZ1 LYS A 303 10.246 10.867 -8.440 1.00 54.43 H new ATOM 0 HZ2 LYS A 303 9.890 10.690 -6.789 1.00 54.43 H new ATOM 0 HZ3 LYS A 303 10.740 9.471 -7.609 1.00 54.43 H new ATOM 92 N GLN A 304 7.308 4.036 -4.252 1.00 2.22 N ATOM 93 CA GLN A 304 7.421 3.036 -3.197 1.00 42.44 C ATOM 94 C GLN A 304 6.073 2.377 -2.926 1.00 33.30 C ATOM 95 O GLN A 304 5.014 2.910 -3.261 1.00 25.12 O ATOM 96 CB GLN A 304 7.957 3.675 -1.916 1.00 24.34 C ATOM 97 CG GLN A 304 9.475 3.745 -1.859 1.00 62.45 C ATOM 98 CD GLN A 304 10.115 2.388 -1.643 1.00 73.34 C ATOM 99 OE1 GLN A 304 10.428 1.677 -2.599 1.00 44.02 O ATOM 100 NE2 GLN A 304 10.313 2.020 -0.383 1.00 44.21 N ATOM 0 H GLN A 304 6.718 4.834 -4.016 1.00 2.22 H new ATOM 0 HA GLN A 304 8.119 2.268 -3.531 1.00 42.44 H new ATOM 0 HB2 GLN A 304 7.552 4.683 -1.826 1.00 24.34 H new ATOM 0 HB3 GLN A 304 7.595 3.108 -1.058 1.00 24.34 H new ATOM 0 HG2 GLN A 304 9.850 4.175 -2.788 1.00 62.45 H new ATOM 0 HG3 GLN A 304 9.774 4.416 -1.053 1.00 62.45 H new ATOM 0 HE21 GLN A 304 10.038 2.640 0.379 1.00 44.21 H new ATOM 0 HE22 GLN A 304 10.740 1.117 -0.177 1.00 44.21 H new ATOM 109 N PRO A 305 6.109 1.188 -2.305 1.00 14.22 N ATOM 110 CA PRO A 305 4.898 0.431 -1.974 1.00 45.10 C ATOM 111 C PRO A 305 4.083 1.094 -0.869 1.00 71.14 C ATOM 112 O PRO A 305 4.363 2.225 -0.471 1.00 12.21 O ATOM 113 CB PRO A 305 5.442 -0.919 -1.500 1.00 44.34 C ATOM 114 CG PRO A 305 6.818 -0.622 -1.010 1.00 13.12 C ATOM 115 CD PRO A 305 7.334 0.494 -1.877 1.00 22.24 C ATOM 0 HA PRO A 305 4.219 0.358 -2.823 1.00 45.10 H new ATOM 0 HB2 PRO A 305 4.822 -1.340 -0.708 1.00 44.34 H new ATOM 0 HB3 PRO A 305 5.459 -1.646 -2.312 1.00 44.34 H new ATOM 0 HG2 PRO A 305 6.803 -0.326 0.039 1.00 13.12 H new ATOM 0 HG3 PRO A 305 7.457 -1.502 -1.085 1.00 13.12 H new ATOM 0 HD2 PRO A 305 7.999 1.157 -1.324 1.00 22.24 H new ATOM 0 HD3 PRO A 305 7.898 0.113 -2.728 1.00 22.24 H new ATOM 123 N CYS A 306 3.075 0.382 -0.376 1.00 14.51 N ATOM 124 CA CYS A 306 2.218 0.901 0.683 1.00 13.54 C ATOM 125 C CYS A 306 3.051 1.396 1.863 1.00 33.42 C ATOM 126 O CYS A 306 4.211 1.023 2.035 1.00 20.21 O ATOM 127 CB CYS A 306 1.240 -0.178 1.152 1.00 44.42 C ATOM 128 SG CYS A 306 -0.498 0.157 0.723 1.00 51.22 S ATOM 0 H CYS A 306 2.832 -0.556 -0.693 1.00 14.51 H new ATOM 0 HA CYS A 306 1.654 1.742 0.280 1.00 13.54 H new ATOM 0 HB2 CYS A 306 1.533 -1.133 0.716 1.00 44.42 H new ATOM 0 HB3 CYS A 306 1.322 -0.283 2.234 1.00 44.42 H new ATOM 0 HG CYS A 306 -1.138 0.552 1.783 1.00 51.22 H new ATOM 133 N PRO A 307 2.446 2.256 2.695 1.00 30.02 N ATOM 134 CA PRO A 307 3.112 2.819 3.873 1.00 21.25 C ATOM 135 C PRO A 307 3.344 1.776 4.962 1.00 40.30 C ATOM 136 O PRO A 307 4.318 1.853 5.710 1.00 23.25 O ATOM 137 CB PRO A 307 2.131 3.889 4.358 1.00 55.21 C ATOM 138 CG PRO A 307 0.801 3.438 3.859 1.00 24.12 C ATOM 139 CD PRO A 307 1.064 2.744 2.551 1.00 62.22 C ATOM 0 HA PRO A 307 4.103 3.206 3.635 1.00 21.25 H new ATOM 0 HB2 PRO A 307 2.139 3.970 5.445 1.00 55.21 H new ATOM 0 HB3 PRO A 307 2.390 4.871 3.963 1.00 55.21 H new ATOM 0 HG2 PRO A 307 0.326 2.763 4.570 1.00 24.12 H new ATOM 0 HG3 PRO A 307 0.127 4.284 3.723 1.00 24.12 H new ATOM 0 HD2 PRO A 307 0.364 1.925 2.383 1.00 62.22 H new ATOM 0 HD3 PRO A 307 0.965 3.427 1.707 1.00 62.22 H new ATOM 147 N TYR A 308 2.444 0.803 5.044 1.00 11.10 N ATOM 148 CA TYR A 308 2.550 -0.253 6.042 1.00 24.03 C ATOM 149 C TYR A 308 2.670 -1.621 5.378 1.00 75.34 C ATOM 150 O TYR A 308 3.487 -2.450 5.778 1.00 35.21 O ATOM 151 CB TYR A 308 1.335 -0.231 6.972 1.00 51.52 C ATOM 152 CG TYR A 308 1.304 0.964 7.898 1.00 40.23 C ATOM 153 CD1 TYR A 308 2.337 1.199 8.798 1.00 73.44 C ATOM 154 CD2 TYR A 308 0.242 1.861 7.873 1.00 74.32 C ATOM 155 CE1 TYR A 308 2.312 2.288 9.646 1.00 62.05 C ATOM 156 CE2 TYR A 308 0.209 2.953 8.717 1.00 45.42 C ATOM 157 CZ TYR A 308 1.246 3.163 9.601 1.00 32.12 C ATOM 158 OH TYR A 308 1.219 4.251 10.444 1.00 35.22 O ATOM 0 H TYR A 308 1.633 0.724 4.431 1.00 11.10 H new ATOM 0 HA TYR A 308 3.451 -0.073 6.628 1.00 24.03 H new ATOM 0 HB2 TYR A 308 0.427 -0.237 6.370 1.00 51.52 H new ATOM 0 HB3 TYR A 308 1.328 -1.143 7.569 1.00 51.52 H new ATOM 0 HD1 TYR A 308 3.174 0.517 8.834 1.00 73.44 H new ATOM 0 HD2 TYR A 308 -0.572 1.701 7.181 1.00 74.32 H new ATOM 0 HE1 TYR A 308 3.122 2.454 10.341 1.00 62.05 H new ATOM 0 HE2 TYR A 308 -0.625 3.639 8.685 1.00 45.42 H new ATOM 0 HH TYR A 308 0.401 4.767 10.285 1.00 35.22 H new ATOM 168 N GLY A 309 1.848 -1.850 4.357 1.00 2.30 N ATOM 169 CA GLY A 309 1.876 -3.118 3.652 1.00 45.02 C ATOM 170 C GLY A 309 1.339 -4.260 4.490 1.00 75.24 C ATOM 171 O GLY A 309 0.135 -4.524 4.493 1.00 22.23 O ATOM 0 H GLY A 309 1.164 -1.180 4.006 1.00 2.30 H new ATOM 0 HA2 GLY A 309 1.288 -3.035 2.738 1.00 45.02 H new ATOM 0 HA3 GLY A 309 2.900 -3.341 3.353 1.00 45.02 H new ATOM 175 N LYS A 310 2.230 -4.941 5.201 1.00 2.13 N ATOM 176 CA LYS A 310 1.839 -6.063 6.047 1.00 55.51 C ATOM 177 C LYS A 310 1.089 -5.576 7.284 1.00 73.15 C ATOM 178 O LYS A 310 0.175 -6.242 7.771 1.00 64.20 O ATOM 179 CB LYS A 310 3.072 -6.865 6.468 1.00 33.10 C ATOM 180 CG LYS A 310 4.167 -6.015 7.090 1.00 75.51 C ATOM 181 CD LYS A 310 5.243 -6.875 7.733 1.00 73.43 C ATOM 182 CE LYS A 310 6.532 -6.096 7.934 1.00 3.35 C ATOM 183 NZ LYS A 310 7.518 -6.856 8.751 1.00 71.20 N ATOM 0 H LYS A 310 3.229 -4.736 5.209 1.00 2.13 H new ATOM 0 HA LYS A 310 1.174 -6.706 5.470 1.00 55.51 H new ATOM 0 HB2 LYS A 310 2.770 -7.632 7.181 1.00 33.10 H new ATOM 0 HB3 LYS A 310 3.475 -7.381 5.596 1.00 33.10 H new ATOM 0 HG2 LYS A 310 4.615 -5.381 6.325 1.00 75.51 H new ATOM 0 HG3 LYS A 310 3.733 -5.353 7.839 1.00 75.51 H new ATOM 0 HD2 LYS A 310 4.887 -7.246 8.694 1.00 73.43 H new ATOM 0 HD3 LYS A 310 5.437 -7.746 7.107 1.00 73.43 H new ATOM 0 HE2 LYS A 310 6.969 -5.861 6.964 1.00 3.35 H new ATOM 0 HE3 LYS A 310 6.310 -5.147 8.422 1.00 3.35 H new ATOM 0 HZ1 LYS A 310 8.383 -6.291 8.865 1.00 71.20 H new ATOM 0 HZ2 LYS A 310 7.111 -7.059 9.686 1.00 71.20 H new ATOM 0 HZ3 LYS A 310 7.749 -7.750 8.273 1.00 71.20 H new ATOM 197 N LYS A 311 1.480 -4.409 7.786 1.00 60.43 N ATOM 198 CA LYS A 311 0.844 -3.831 8.963 1.00 72.43 C ATOM 199 C LYS A 311 -0.431 -3.086 8.582 1.00 71.23 C ATOM 200 O LYS A 311 -1.311 -2.874 9.416 1.00 51.31 O ATOM 201 CB LYS A 311 1.809 -2.881 9.675 1.00 21.43 C ATOM 202 CG LYS A 311 2.897 -3.595 10.458 1.00 22.54 C ATOM 203 CD LYS A 311 4.019 -2.647 10.847 1.00 52.13 C ATOM 204 CE LYS A 311 5.176 -3.388 11.500 1.00 51.50 C ATOM 205 NZ LYS A 311 6.456 -2.636 11.378 1.00 12.15 N ATOM 0 H LYS A 311 2.235 -3.845 7.395 1.00 60.43 H new ATOM 0 HA LYS A 311 0.580 -4.645 9.639 1.00 72.43 H new ATOM 0 HB2 LYS A 311 2.274 -2.228 8.937 1.00 21.43 H new ATOM 0 HB3 LYS A 311 1.243 -2.243 10.354 1.00 21.43 H new ATOM 0 HG2 LYS A 311 2.468 -4.040 11.356 1.00 22.54 H new ATOM 0 HG3 LYS A 311 3.301 -4.412 9.859 1.00 22.54 H new ATOM 0 HD2 LYS A 311 4.376 -2.122 9.961 1.00 52.13 H new ATOM 0 HD3 LYS A 311 3.636 -1.891 11.533 1.00 52.13 H new ATOM 0 HE2 LYS A 311 4.952 -3.555 12.554 1.00 51.50 H new ATOM 0 HE3 LYS A 311 5.286 -4.369 11.038 1.00 51.50 H new ATOM 0 HZ1 LYS A 311 7.220 -3.174 11.835 1.00 12.15 H new ATOM 0 HZ2 LYS A 311 6.683 -2.499 10.373 1.00 12.15 H new ATOM 0 HZ3 LYS A 311 6.360 -1.710 11.841 1.00 12.15 H new ATOM 219 N CYS A 312 -0.524 -2.691 7.316 1.00 11.35 N ATOM 220 CA CYS A 312 -1.692 -1.970 6.824 1.00 65.02 C ATOM 221 C CYS A 312 -2.978 -2.710 7.178 1.00 1.03 C ATOM 222 O CYS A 312 -3.054 -3.935 7.067 1.00 50.32 O ATOM 223 CB CYS A 312 -1.599 -1.782 5.309 1.00 60.15 C ATOM 224 SG CYS A 312 -2.502 -0.329 4.683 1.00 41.32 S ATOM 0 H CYS A 312 0.196 -2.858 6.613 1.00 11.35 H new ATOM 0 HA CYS A 312 -1.713 -0.992 7.305 1.00 65.02 H new ATOM 0 HB2 CYS A 312 -0.549 -1.693 5.029 1.00 60.15 H new ATOM 0 HB3 CYS A 312 -1.985 -2.675 4.818 1.00 60.15 H new ATOM 0 HG CYS A 312 -2.745 -0.482 3.415 1.00 41.32 H new ATOM 229 N THR A 313 -3.988 -1.959 7.606 1.00 70.44 N ATOM 230 CA THR A 313 -5.271 -2.543 7.977 1.00 32.11 C ATOM 231 C THR A 313 -6.219 -2.591 6.784 1.00 20.53 C ATOM 232 O THR A 313 -7.089 -3.458 6.705 1.00 62.42 O ATOM 233 CB THR A 313 -5.939 -1.753 9.118 1.00 51.42 C ATOM 234 OG1 THR A 313 -5.683 -0.353 8.959 1.00 14.35 O ATOM 235 CG2 THR A 313 -5.423 -2.217 10.472 1.00 60.32 C ATOM 0 H THR A 313 -3.942 -0.945 7.704 1.00 70.44 H new ATOM 0 HA THR A 313 -5.069 -3.558 8.318 1.00 32.11 H new ATOM 0 HB THR A 313 -7.013 -1.933 9.075 1.00 51.42 H new ATOM 0 HG1 THR A 313 -6.112 0.143 9.687 1.00 14.35 H new ATOM 0 HG21 THR A 313 -5.909 -1.645 11.262 1.00 60.32 H new ATOM 0 HG22 THR A 313 -5.645 -3.276 10.602 1.00 60.32 H new ATOM 0 HG23 THR A 313 -4.345 -2.063 10.523 1.00 60.32 H new ATOM 243 N TYR A 314 -6.046 -1.655 5.859 1.00 41.13 N ATOM 244 CA TYR A 314 -6.887 -1.589 4.670 1.00 74.11 C ATOM 245 C TYR A 314 -6.766 -2.866 3.845 1.00 23.31 C ATOM 246 O TYR A 314 -7.756 -3.548 3.585 1.00 54.41 O ATOM 247 CB TYR A 314 -6.507 -0.379 3.816 1.00 11.31 C ATOM 248 CG TYR A 314 -6.358 0.900 4.610 1.00 61.52 C ATOM 249 CD1 TYR A 314 -7.312 1.273 5.549 1.00 32.31 C ATOM 250 CD2 TYR A 314 -5.264 1.735 4.420 1.00 34.14 C ATOM 251 CE1 TYR A 314 -7.180 2.440 6.277 1.00 64.32 C ATOM 252 CE2 TYR A 314 -5.124 2.904 5.144 1.00 62.24 C ATOM 253 CZ TYR A 314 -6.084 3.252 6.071 1.00 75.11 C ATOM 254 OH TYR A 314 -5.948 4.415 6.792 1.00 2.15 O ATOM 0 H TYR A 314 -5.330 -0.930 5.909 1.00 41.13 H new ATOM 0 HA TYR A 314 -7.922 -1.485 4.995 1.00 74.11 H new ATOM 0 HB2 TYR A 314 -5.569 -0.588 3.301 1.00 11.31 H new ATOM 0 HB3 TYR A 314 -7.267 -0.234 3.048 1.00 11.31 H new ATOM 0 HD1 TYR A 314 -8.171 0.640 5.713 1.00 32.31 H new ATOM 0 HD2 TYR A 314 -4.510 1.466 3.695 1.00 34.14 H new ATOM 0 HE1 TYR A 314 -7.931 2.715 7.003 1.00 64.32 H new ATOM 0 HE2 TYR A 314 -4.267 3.542 4.985 1.00 62.24 H new ATOM 0 HH TYR A 314 -5.121 4.869 6.527 1.00 2.15 H new ATOM 264 N GLY A 315 -5.541 -3.184 3.436 1.00 0.42 N ATOM 265 CA GLY A 315 -5.309 -4.379 2.645 1.00 54.14 C ATOM 266 C GLY A 315 -5.810 -4.237 1.221 1.00 43.12 C ATOM 267 O GLY A 315 -5.024 -4.015 0.299 1.00 12.53 O ATOM 0 H GLY A 315 -4.705 -2.635 3.638 1.00 0.42 H new ATOM 0 HA2 GLY A 315 -4.242 -4.601 2.631 1.00 54.14 H new ATOM 0 HA3 GLY A 315 -5.804 -5.227 3.119 1.00 54.14 H new ATOM 271 N ILE A 316 -7.119 -4.367 1.040 1.00 54.53 N ATOM 272 CA ILE A 316 -7.723 -4.252 -0.282 1.00 71.22 C ATOM 273 C ILE A 316 -8.285 -2.853 -0.511 1.00 21.23 C ATOM 274 O ILE A 316 -8.433 -2.409 -1.649 1.00 44.12 O ATOM 275 CB ILE A 316 -8.849 -5.284 -0.478 1.00 71.22 C ATOM 276 CG1 ILE A 316 -8.364 -6.681 -0.088 1.00 41.11 C ATOM 277 CG2 ILE A 316 -9.335 -5.269 -1.919 1.00 71.13 C ATOM 278 CD1 ILE A 316 -7.188 -7.163 -0.907 1.00 72.45 C ATOM 0 H ILE A 316 -7.783 -4.552 1.792 1.00 54.53 H new ATOM 0 HA ILE A 316 -6.933 -4.446 -1.007 1.00 71.22 H new ATOM 0 HB ILE A 316 -9.684 -5.017 0.170 1.00 71.22 H new ATOM 0 HG12 ILE A 316 -8.086 -6.679 0.966 1.00 41.11 H new ATOM 0 HG13 ILE A 316 -9.187 -7.387 -0.199 1.00 41.11 H new ATOM 0 HG21 ILE A 316 -10.131 -6.004 -2.042 1.00 71.13 H new ATOM 0 HG22 ILE A 316 -9.715 -4.277 -2.164 1.00 71.13 H new ATOM 0 HG23 ILE A 316 -8.508 -5.515 -2.585 1.00 71.13 H new ATOM 0 HD11 ILE A 316 -6.898 -8.160 -0.576 1.00 72.45 H new ATOM 0 HD12 ILE A 316 -7.468 -7.198 -1.960 1.00 72.45 H new ATOM 0 HD13 ILE A 316 -6.349 -6.479 -0.777 1.00 72.45 H new ATOM 290 N LYS A 317 -8.596 -2.161 0.581 1.00 53.41 N ATOM 291 CA LYS A 317 -9.139 -0.810 0.501 1.00 13.34 C ATOM 292 C LYS A 317 -8.048 0.229 0.737 1.00 14.21 C ATOM 293 O LYS A 317 -8.316 1.323 1.236 1.00 4.25 O ATOM 294 CB LYS A 317 -10.261 -0.628 1.525 1.00 21.15 C ATOM 295 CG LYS A 317 -9.804 -0.794 2.965 1.00 44.15 C ATOM 296 CD LYS A 317 -10.983 -0.960 3.909 1.00 21.41 C ATOM 297 CE LYS A 317 -10.680 -0.386 5.285 1.00 71.44 C ATOM 298 NZ LYS A 317 -10.629 1.102 5.266 1.00 73.42 N ATOM 0 H LYS A 317 -8.481 -2.514 1.531 1.00 53.41 H new ATOM 0 HA LYS A 317 -9.543 -0.666 -0.501 1.00 13.34 H new ATOM 0 HB2 LYS A 317 -10.696 0.364 1.403 1.00 21.15 H new ATOM 0 HB3 LYS A 317 -11.051 -1.350 1.318 1.00 21.15 H new ATOM 0 HG2 LYS A 317 -9.150 -1.663 3.042 1.00 44.15 H new ATOM 0 HG3 LYS A 317 -9.217 0.075 3.264 1.00 44.15 H new ATOM 0 HD2 LYS A 317 -11.858 -0.463 3.491 1.00 21.41 H new ATOM 0 HD3 LYS A 317 -11.231 -2.017 4.001 1.00 21.41 H new ATOM 0 HE2 LYS A 317 -11.442 -0.714 5.991 1.00 71.44 H new ATOM 0 HE3 LYS A 317 -9.727 -0.778 5.640 1.00 71.44 H new ATOM 0 HZ1 LYS A 317 -10.910 1.471 6.197 1.00 73.42 H new ATOM 0 HZ2 LYS A 317 -9.661 1.413 5.048 1.00 73.42 H new ATOM 0 HZ3 LYS A 317 -11.280 1.462 4.540 1.00 73.42 H new ATOM 312 N CYS A 318 -6.818 -0.117 0.373 1.00 22.41 N ATOM 313 CA CYS A 318 -5.686 0.786 0.543 1.00 51.10 C ATOM 314 C CYS A 318 -5.528 1.695 -0.672 1.00 53.43 C ATOM 315 O CYS A 318 -5.853 1.310 -1.795 1.00 65.11 O ATOM 316 CB CYS A 318 -4.400 -0.012 0.769 1.00 42.20 C ATOM 317 SG CYS A 318 -2.935 1.019 1.103 1.00 0.03 S ATOM 0 H CYS A 318 -6.579 -1.018 -0.042 1.00 22.41 H new ATOM 0 HA CYS A 318 -5.877 1.408 1.417 1.00 51.10 H new ATOM 0 HB2 CYS A 318 -4.550 -0.693 1.606 1.00 42.20 H new ATOM 0 HB3 CYS A 318 -4.206 -0.626 -0.111 1.00 42.20 H new ATOM 0 HG CYS A 318 -1.917 0.555 0.440 1.00 0.03 H new ATOM 322 N ARG A 319 -5.026 2.903 -0.438 1.00 63.14 N ATOM 323 CA ARG A 319 -4.825 3.868 -1.513 1.00 72.43 C ATOM 324 C ARG A 319 -3.388 3.823 -2.023 1.00 32.43 C ATOM 325 O ARG A 319 -2.856 4.824 -2.502 1.00 3.11 O ATOM 326 CB ARG A 319 -5.161 5.280 -1.029 1.00 12.01 C ATOM 327 CG ARG A 319 -6.650 5.585 -1.030 1.00 52.34 C ATOM 328 CD ARG A 319 -7.165 5.846 -2.437 1.00 32.42 C ATOM 329 NE ARG A 319 -8.619 5.975 -2.473 1.00 24.23 N ATOM 330 CZ ARG A 319 -9.272 7.047 -2.041 1.00 11.24 C ATOM 331 NH1 ARG A 319 -8.604 8.079 -1.543 1.00 31.01 N ATOM 332 NH2 ARG A 319 -10.597 7.091 -2.106 1.00 43.14 N ATOM 0 H ARG A 319 -4.751 3.237 0.486 1.00 63.14 H new ATOM 0 HA ARG A 319 -5.492 3.604 -2.334 1.00 72.43 H new ATOM 0 HB2 ARG A 319 -4.772 5.411 -0.019 1.00 12.01 H new ATOM 0 HB3 ARG A 319 -4.650 6.004 -1.664 1.00 12.01 H new ATOM 0 HG2 ARG A 319 -7.194 4.748 -0.592 1.00 52.34 H new ATOM 0 HG3 ARG A 319 -6.845 6.455 -0.403 1.00 52.34 H new ATOM 0 HD2 ARG A 319 -6.711 6.757 -2.826 1.00 32.42 H new ATOM 0 HD3 ARG A 319 -6.857 5.031 -3.093 1.00 32.42 H new ATOM 0 HE ARG A 319 -9.163 5.199 -2.851 1.00 24.23 H new ATOM 0 HH11 ARG A 319 -7.586 8.050 -1.491 1.00 31.01 H new ATOM 0 HH12 ARG A 319 -9.109 8.901 -1.212 1.00 31.01 H new ATOM 0 HH21 ARG A 319 -11.115 6.300 -2.488 1.00 43.14 H new ATOM 0 HH22 ARG A 319 -11.097 7.916 -1.773 1.00 43.14 H new ATOM 346 N PHE A 320 -2.765 2.653 -1.917 1.00 1.11 N ATOM 347 CA PHE A 320 -1.388 2.477 -2.366 1.00 11.13 C ATOM 348 C PHE A 320 -1.182 1.083 -2.950 1.00 4.01 C ATOM 349 O PHE A 320 -2.077 0.238 -2.904 1.00 3.54 O ATOM 350 CB PHE A 320 -0.418 2.704 -1.204 1.00 41.44 C ATOM 351 CG PHE A 320 0.133 4.101 -1.149 1.00 52.41 C ATOM 352 CD1 PHE A 320 -0.638 5.144 -0.661 1.00 41.24 C ATOM 353 CD2 PHE A 320 1.421 4.370 -1.582 1.00 51.31 C ATOM 354 CE1 PHE A 320 -0.134 6.430 -0.610 1.00 42.24 C ATOM 355 CE2 PHE A 320 1.931 5.654 -1.532 1.00 13.41 C ATOM 356 CZ PHE A 320 1.152 6.685 -1.044 1.00 24.01 C ATOM 0 H PHE A 320 -3.191 1.814 -1.525 1.00 1.11 H new ATOM 0 HA PHE A 320 -1.189 3.212 -3.146 1.00 11.13 H new ATOM 0 HB2 PHE A 320 -0.929 2.486 -0.266 1.00 41.44 H new ATOM 0 HB3 PHE A 320 0.409 1.999 -1.288 1.00 41.44 H new ATOM 0 HD1 PHE A 320 -1.643 4.950 -0.317 1.00 41.24 H new ATOM 0 HD2 PHE A 320 2.034 3.567 -1.963 1.00 51.31 H new ATOM 0 HE1 PHE A 320 -0.746 7.235 -0.231 1.00 42.24 H new ATOM 0 HE2 PHE A 320 2.936 5.851 -1.874 1.00 13.41 H new ATOM 0 HZ PHE A 320 1.548 7.689 -1.002 1.00 24.01 H new ATOM 366 N PHE A 321 0.005 0.849 -3.501 1.00 74.24 N ATOM 367 CA PHE A 321 0.331 -0.441 -4.097 1.00 73.31 C ATOM 368 C PHE A 321 0.981 -1.365 -3.072 1.00 31.13 C ATOM 369 O PHE A 321 2.002 -1.026 -2.473 1.00 72.14 O ATOM 370 CB PHE A 321 1.263 -0.254 -5.295 1.00 42.42 C ATOM 371 CG PHE A 321 1.126 -1.327 -6.337 1.00 15.30 C ATOM 372 CD1 PHE A 321 0.184 -1.215 -7.347 1.00 3.42 C ATOM 373 CD2 PHE A 321 1.937 -2.450 -6.305 1.00 45.50 C ATOM 374 CE1 PHE A 321 0.055 -2.200 -8.307 1.00 62.32 C ATOM 375 CE2 PHE A 321 1.814 -3.438 -7.263 1.00 2.04 C ATOM 376 CZ PHE A 321 0.871 -3.314 -8.264 1.00 61.42 C ATOM 0 H PHE A 321 0.757 1.537 -3.547 1.00 74.24 H new ATOM 0 HA PHE A 321 -0.597 -0.900 -4.437 1.00 73.31 H new ATOM 0 HB2 PHE A 321 1.062 0.714 -5.754 1.00 42.42 H new ATOM 0 HB3 PHE A 321 2.294 -0.231 -4.942 1.00 42.42 H new ATOM 0 HD1 PHE A 321 -0.457 -0.347 -7.384 1.00 3.42 H new ATOM 0 HD2 PHE A 321 2.674 -2.554 -5.522 1.00 45.50 H new ATOM 0 HE1 PHE A 321 -0.682 -2.099 -9.090 1.00 62.32 H new ATOM 0 HE2 PHE A 321 2.455 -4.307 -7.229 1.00 2.04 H new ATOM 0 HZ PHE A 321 0.771 -4.087 -9.012 1.00 61.42 H new ATOM 386 N HIS A 322 0.382 -2.536 -2.875 1.00 72.03 N ATOM 387 CA HIS A 322 0.902 -3.509 -1.922 1.00 25.42 C ATOM 388 C HIS A 322 1.885 -4.460 -2.599 1.00 74.21 C ATOM 389 O HIS A 322 1.851 -4.667 -3.812 1.00 52.02 O ATOM 390 CB HIS A 322 -0.244 -4.303 -1.296 1.00 31.54 C ATOM 391 CG HIS A 322 -0.856 -3.634 -0.103 1.00 44.34 C ATOM 392 ND1 HIS A 322 -0.505 -3.939 1.195 1.00 53.03 N ATOM 393 CD2 HIS A 322 -1.799 -2.666 -0.019 1.00 22.41 C ATOM 394 CE1 HIS A 322 -1.207 -3.191 2.026 1.00 53.20 C ATOM 395 NE2 HIS A 322 -2.000 -2.409 1.315 1.00 21.21 N ATOM 0 H HIS A 322 -0.463 -2.833 -3.363 1.00 72.03 H new ATOM 0 HA HIS A 322 1.430 -2.967 -1.137 1.00 25.42 H new ATOM 0 HB2 HIS A 322 -1.017 -4.464 -2.048 1.00 31.54 H new ATOM 0 HB3 HIS A 322 0.124 -5.286 -1.002 1.00 31.54 H new ATOM 0 HD1 HIS A 322 0.189 -4.634 1.470 1.00 53.03 H new ATOM 0 HD2 HIS A 322 -2.300 -2.186 -0.847 1.00 22.41 H new ATOM 0 HE1 HIS A 322 -1.144 -3.214 3.104 1.00 53.20 H new ATOM 404 N PRO A 323 2.782 -5.054 -1.798 1.00 1.11 N ATOM 405 CA PRO A 323 3.792 -5.992 -2.298 1.00 74.14 C ATOM 406 C PRO A 323 3.180 -7.313 -2.754 1.00 10.10 C ATOM 407 O PRO A 323 3.664 -7.938 -3.696 1.00 43.24 O ATOM 408 CB PRO A 323 4.701 -6.214 -1.086 1.00 50.05 C ATOM 409 CG PRO A 323 3.835 -5.931 0.093 1.00 62.44 C ATOM 410 CD PRO A 323 2.880 -4.854 -0.342 1.00 64.52 C ATOM 0 HA PRO A 323 4.313 -5.603 -3.173 1.00 74.14 H new ATOM 0 HB2 PRO A 323 5.084 -7.234 -1.060 1.00 50.05 H new ATOM 0 HB3 PRO A 323 5.565 -5.549 -1.112 1.00 50.05 H new ATOM 0 HG2 PRO A 323 3.297 -6.826 0.406 1.00 62.44 H new ATOM 0 HG3 PRO A 323 4.431 -5.603 0.945 1.00 62.44 H new ATOM 0 HD2 PRO A 323 1.910 -4.957 0.144 1.00 64.52 H new ATOM 0 HD3 PRO A 323 3.256 -3.861 -0.097 1.00 64.52 H new ATOM 418 N GLU A 324 2.113 -7.730 -2.080 1.00 11.22 N ATOM 419 CA GLU A 324 1.437 -8.976 -2.417 1.00 55.22 C ATOM 420 C GLU A 324 0.104 -8.702 -3.108 1.00 34.00 C ATOM 421 O GLU A 324 -0.381 -9.519 -3.892 1.00 31.31 O ATOM 422 CB GLU A 324 1.207 -9.815 -1.159 1.00 1.24 C ATOM 423 CG GLU A 324 2.476 -10.081 -0.365 1.00 42.05 C ATOM 424 CD GLU A 324 2.194 -10.626 1.021 1.00 11.21 C ATOM 425 OE1 GLU A 324 1.313 -11.503 1.146 1.00 3.55 O ATOM 426 OE2 GLU A 324 2.852 -10.175 1.981 1.00 13.34 O ATOM 0 H GLU A 324 1.699 -7.223 -1.298 1.00 11.22 H new ATOM 0 HA GLU A 324 2.076 -9.531 -3.103 1.00 55.22 H new ATOM 0 HB2 GLU A 324 0.488 -9.305 -0.518 1.00 1.24 H new ATOM 0 HB3 GLU A 324 0.760 -10.767 -1.444 1.00 1.24 H new ATOM 0 HG2 GLU A 324 3.099 -10.790 -0.910 1.00 42.05 H new ATOM 0 HG3 GLU A 324 3.046 -9.156 -0.278 1.00 42.05 H new