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 -166:sc= -10.5! USER MOD Set 1.2: A 312 CYS SG : rot -149:sc= 0.0239 USER MOD Set 1.3: A 318 CYS SG : rot -132:sc= -4.16! USER MOD Set 1.4: A 322 HIS : no HE2:sc= -1.68 K(o=-16,f=-20!) USER MOD Single : A 301 HIS : no HD1:sc= -0.33 X(o=-0.33,f=-0.31) USER MOD Single : A 303 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 304 GLN : amide:sc= -1.89 X(o=-1.9,f=-1.6) 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+ -149:sc= -0.96 (180deg=-2.17!) USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 300 7.971 9.774 -3.201 1.00 2.24 N ATOM 13 CA GLU A 300 7.759 8.411 -3.676 1.00 11.55 C ATOM 14 C GLU A 300 6.326 7.959 -3.405 1.00 5.33 C ATOM 15 O GLU A 300 6.097 6.885 -2.848 1.00 3.33 O ATOM 16 CB GLU A 300 8.743 7.453 -3.002 1.00 1.02 C ATOM 17 CG GLU A 300 8.868 7.663 -1.503 1.00 2.15 C ATOM 18 CD GLU A 300 9.845 8.767 -1.147 1.00 23.54 C ATOM 19 OE1 GLU A 300 10.914 8.841 -1.789 1.00 41.22 O ATOM 20 OE2 GLU A 300 9.542 9.554 -0.226 1.00 2.41 O ATOM 0 HA GLU A 300 7.930 8.397 -4.752 1.00 11.55 H new ATOM 0 HB2 GLU A 300 8.426 6.428 -3.191 1.00 1.02 H new ATOM 0 HB3 GLU A 300 9.725 7.573 -3.460 1.00 1.02 H new ATOM 0 HG2 GLU A 300 7.888 7.904 -1.091 1.00 2.15 H new ATOM 0 HG3 GLU A 300 9.191 6.733 -1.035 1.00 2.15 H new ATOM 28 N HIS A 301 5.366 8.787 -3.803 1.00 52.12 N ATOM 29 CA HIS A 301 3.955 8.473 -3.604 1.00 43.41 C ATOM 30 C HIS A 301 3.471 7.467 -4.644 1.00 51.44 C ATOM 31 O HIS A 301 2.526 6.715 -4.402 1.00 44.22 O ATOM 32 CB HIS A 301 3.112 9.746 -3.679 1.00 11.53 C ATOM 33 CG HIS A 301 1.640 9.498 -3.556 1.00 2.04 C ATOM 34 ND1 HIS A 301 0.948 9.648 -2.373 1.00 1.55 N ATOM 35 CD2 HIS A 301 0.727 9.110 -4.477 1.00 44.20 C ATOM 36 CE1 HIS A 301 -0.327 9.361 -2.570 1.00 63.15 C ATOM 37 NE2 HIS A 301 -0.487 9.032 -3.839 1.00 63.43 N ATOM 0 H HIS A 301 5.539 9.680 -4.265 1.00 52.12 H new ATOM 0 HA HIS A 301 3.843 8.030 -2.615 1.00 43.41 H new ATOM 0 HB2 HIS A 301 3.425 10.426 -2.887 1.00 11.53 H new ATOM 0 HB3 HIS A 301 3.310 10.248 -4.626 1.00 11.53 H new ATOM 0 HD2 HIS A 301 0.918 8.901 -5.519 1.00 44.20 H new ATOM 0 HE1 HIS A 301 -1.105 9.390 -1.821 1.00 63.15 H new ATOM 0 HE2 HIS A 301 -1.369 8.763 -4.275 1.00 63.43 H new ATOM 46 N ARG A 302 4.123 7.460 -5.802 1.00 54.04 N ATOM 47 CA ARG A 302 3.757 6.549 -6.879 1.00 74.23 C ATOM 48 C ARG A 302 4.951 5.694 -7.298 1.00 52.40 C ATOM 49 O ARG A 302 5.030 5.235 -8.438 1.00 12.23 O ATOM 50 CB ARG A 302 3.230 7.332 -8.084 1.00 12.41 C ATOM 51 CG ARG A 302 4.258 8.268 -8.698 1.00 43.05 C ATOM 52 CD ARG A 302 4.055 8.411 -10.198 1.00 13.50 C ATOM 53 NE ARG A 302 2.676 8.757 -10.534 1.00 10.34 N ATOM 54 CZ ARG A 302 2.221 8.841 -11.778 1.00 62.13 C ATOM 55 NH1 ARG A 302 3.031 8.604 -12.801 1.00 30.52 N ATOM 56 NH2 ARG A 302 0.953 9.162 -12.002 1.00 72.23 N ATOM 0 H ARG A 302 4.907 8.075 -6.018 1.00 54.04 H new ATOM 0 HA ARG A 302 2.971 5.890 -6.511 1.00 74.23 H new ATOM 0 HB2 ARG A 302 2.892 6.628 -8.844 1.00 12.41 H new ATOM 0 HB3 ARG A 302 2.360 7.912 -7.777 1.00 12.41 H new ATOM 0 HG2 ARG A 302 4.188 9.248 -8.225 1.00 43.05 H new ATOM 0 HG3 ARG A 302 5.261 7.889 -8.500 1.00 43.05 H new ATOM 0 HD2 ARG A 302 4.725 9.179 -10.583 1.00 13.50 H new ATOM 0 HD3 ARG A 302 4.325 7.477 -10.691 1.00 13.50 H new ATOM 0 HE ARG A 302 2.027 8.944 -9.770 1.00 10.34 H new ATOM 0 HH11 ARG A 302 4.006 8.356 -12.633 1.00 30.52 H new ATOM 0 HH12 ARG A 302 2.679 8.669 -13.756 1.00 30.52 H new ATOM 0 HH21 ARG A 302 0.327 9.345 -11.218 1.00 72.23 H new ATOM 0 HH22 ARG A 302 0.604 9.226 -12.958 1.00 72.23 H new ATOM 70 N LYS A 303 5.877 5.487 -6.369 1.00 40.31 N ATOM 71 CA LYS A 303 7.067 4.688 -6.639 1.00 1.13 C ATOM 72 C LYS A 303 7.208 3.562 -5.621 1.00 22.12 C ATOM 73 O LYS A 303 7.268 2.388 -5.986 1.00 21.01 O ATOM 74 CB LYS A 303 8.316 5.573 -6.615 1.00 31.32 C ATOM 75 CG LYS A 303 8.158 6.870 -7.388 1.00 53.22 C ATOM 76 CD LYS A 303 8.011 6.617 -8.879 1.00 15.13 C ATOM 77 CE LYS A 303 7.958 7.919 -9.663 1.00 1.03 C ATOM 78 NZ LYS A 303 8.086 7.689 -11.129 1.00 3.14 N ATOM 0 H LYS A 303 5.827 5.861 -5.422 1.00 40.31 H new ATOM 0 HA LYS A 303 6.962 4.246 -7.630 1.00 1.13 H new ATOM 0 HB2 LYS A 303 8.567 5.805 -5.580 1.00 31.32 H new ATOM 0 HB3 LYS A 303 9.155 5.014 -7.028 1.00 31.32 H new ATOM 0 HG2 LYS A 303 7.284 7.409 -7.022 1.00 53.22 H new ATOM 0 HG3 LYS A 303 9.023 7.508 -7.210 1.00 53.22 H new ATOM 0 HD2 LYS A 303 8.847 6.013 -9.231 1.00 15.13 H new ATOM 0 HD3 LYS A 303 7.103 6.043 -9.064 1.00 15.13 H new ATOM 0 HE2 LYS A 303 7.017 8.429 -9.456 1.00 1.03 H new ATOM 0 HE3 LYS A 303 8.759 8.578 -9.327 1.00 1.03 H new ATOM 0 HZ1 LYS A 303 8.045 8.600 -11.628 1.00 3.14 H new ATOM 0 HZ2 LYS A 303 8.995 7.225 -11.330 1.00 3.14 H new ATOM 0 HZ3 LYS A 303 7.307 7.081 -11.454 1.00 3.14 H new ATOM 92 N GLN A 304 7.260 3.927 -4.344 1.00 43.23 N ATOM 93 CA GLN A 304 7.395 2.946 -3.274 1.00 14.02 C ATOM 94 C GLN A 304 6.056 2.276 -2.978 1.00 52.42 C ATOM 95 O GLN A 304 4.989 2.793 -3.312 1.00 11.01 O ATOM 96 CB GLN A 304 7.935 3.612 -2.007 1.00 63.32 C ATOM 97 CG GLN A 304 9.453 3.702 -1.968 1.00 72.11 C ATOM 98 CD GLN A 304 10.111 2.363 -1.697 1.00 14.41 C ATOM 99 OE1 GLN A 304 10.626 1.716 -2.608 1.00 32.45 O ATOM 100 NE2 GLN A 304 10.096 1.941 -0.438 1.00 1.31 N ATOM 0 H GLN A 304 7.211 4.895 -4.025 1.00 43.23 H new ATOM 0 HA GLN A 304 8.099 2.182 -3.603 1.00 14.02 H new ATOM 0 HB2 GLN A 304 7.517 4.616 -1.928 1.00 63.32 H new ATOM 0 HB3 GLN A 304 7.590 3.053 -1.137 1.00 63.32 H new ATOM 0 HG2 GLN A 304 9.814 4.094 -2.919 1.00 72.11 H new ATOM 0 HG3 GLN A 304 9.751 4.412 -1.196 1.00 72.11 H new ATOM 0 HE21 GLN A 304 9.657 2.511 0.286 1.00 1.31 H new ATOM 0 HE22 GLN A 304 10.523 1.047 -0.195 1.00 1.31 H new ATOM 109 N PRO A 305 6.111 1.100 -2.337 1.00 12.13 N ATOM 110 CA PRO A 305 4.913 0.335 -1.982 1.00 73.12 C ATOM 111 C PRO A 305 4.100 1.008 -0.882 1.00 32.15 C ATOM 112 O PRO A 305 4.382 2.141 -0.492 1.00 1.43 O ATOM 113 CB PRO A 305 5.477 -1.000 -1.491 1.00 34.45 C ATOM 114 CG PRO A 305 6.852 -0.679 -1.018 1.00 24.22 C ATOM 115 CD PRO A 305 7.348 0.426 -1.908 1.00 42.42 C ATOM 0 HA PRO A 305 4.227 0.239 -2.823 1.00 73.12 H new ATOM 0 HB2 PRO A 305 4.869 -1.415 -0.687 1.00 34.45 H new ATOM 0 HB3 PRO A 305 5.496 -1.740 -2.291 1.00 34.45 H new ATOM 0 HG2 PRO A 305 6.842 -0.365 0.026 1.00 24.22 H new ATOM 0 HG3 PRO A 305 7.501 -1.553 -1.082 1.00 24.22 H new ATOM 0 HD2 PRO A 305 8.011 1.106 -1.373 1.00 42.42 H new ATOM 0 HD3 PRO A 305 7.909 0.037 -2.758 1.00 42.42 H new ATOM 123 N CYS A 306 3.089 0.303 -0.383 1.00 2.11 N ATOM 124 CA CYS A 306 2.235 0.832 0.673 1.00 23.14 C ATOM 125 C CYS A 306 3.071 1.342 1.845 1.00 33.11 C ATOM 126 O CYS A 306 4.231 0.969 2.021 1.00 31.32 O ATOM 127 CB CYS A 306 1.261 -0.244 1.157 1.00 24.25 C ATOM 128 SG CYS A 306 -0.480 0.086 0.738 1.00 40.54 S ATOM 0 H CYS A 306 2.842 -0.637 -0.694 1.00 2.11 H new ATOM 0 HA CYS A 306 1.668 1.668 0.263 1.00 23.14 H new ATOM 0 HB2 CYS A 306 1.552 -1.202 0.726 1.00 24.25 H new ATOM 0 HB3 CYS A 306 1.351 -0.340 2.239 1.00 24.25 H new ATOM 0 HG CYS A 306 -1.250 -0.699 1.432 1.00 40.54 H new ATOM 133 N PRO A 307 2.469 2.215 2.665 1.00 34.40 N ATOM 134 CA PRO A 307 3.137 2.793 3.835 1.00 41.34 C ATOM 135 C PRO A 307 3.369 1.767 4.937 1.00 74.21 C ATOM 136 O PRO A 307 4.347 1.849 5.680 1.00 73.10 O ATOM 137 CB PRO A 307 2.159 3.873 4.305 1.00 62.13 C ATOM 138 CG PRO A 307 0.828 3.418 3.814 1.00 35.42 C ATOM 139 CD PRO A 307 1.088 2.704 2.516 1.00 73.33 C ATOM 0 HA PRO A 307 4.128 3.174 3.591 1.00 41.34 H new ATOM 0 HB2 PRO A 307 2.168 3.970 5.391 1.00 62.13 H new ATOM 0 HB3 PRO A 307 2.420 4.849 3.895 1.00 62.13 H new ATOM 0 HG2 PRO A 307 0.352 2.755 4.536 1.00 35.42 H new ATOM 0 HG3 PRO A 307 0.156 4.264 3.667 1.00 35.42 H new ATOM 0 HD2 PRO A 307 0.386 1.884 2.361 1.00 73.33 H new ATOM 0 HD3 PRO A 307 0.989 3.374 1.662 1.00 73.33 H new ATOM 147 N TYR A 308 2.463 0.800 5.038 1.00 24.34 N ATOM 148 CA TYR A 308 2.569 -0.243 6.052 1.00 53.30 C ATOM 149 C TYR A 308 2.678 -1.621 5.408 1.00 24.30 C ATOM 150 O TYR A 308 3.492 -2.447 5.817 1.00 32.53 O ATOM 151 CB TYR A 308 1.357 -0.199 6.985 1.00 21.54 C ATOM 152 CG TYR A 308 1.323 1.023 7.876 1.00 62.34 C ATOM 153 CD1 TYR A 308 2.184 1.142 8.960 1.00 73.21 C ATOM 154 CD2 TYR A 308 0.429 2.059 7.632 1.00 20.54 C ATOM 155 CE1 TYR A 308 2.155 2.255 9.776 1.00 45.43 C ATOM 156 CE2 TYR A 308 0.394 3.177 8.443 1.00 51.51 C ATOM 157 CZ TYR A 308 1.259 3.271 9.514 1.00 62.04 C ATOM 158 OH TYR A 308 1.228 4.383 10.323 1.00 22.51 O ATOM 0 H TYR A 308 1.648 0.717 4.431 1.00 24.34 H new ATOM 0 HA TYR A 308 3.474 -0.061 6.631 1.00 53.30 H new ATOM 0 HB2 TYR A 308 0.447 -0.227 6.386 1.00 21.54 H new ATOM 0 HB3 TYR A 308 1.356 -1.093 7.608 1.00 21.54 H new ATOM 0 HD1 TYR A 308 2.888 0.350 9.168 1.00 73.21 H new ATOM 0 HD2 TYR A 308 -0.249 1.989 6.795 1.00 20.54 H new ATOM 0 HE1 TYR A 308 2.830 2.330 10.615 1.00 45.43 H new ATOM 0 HE2 TYR A 308 -0.307 3.973 8.240 1.00 51.51 H new ATOM 0 HH TYR A 308 0.541 5.003 10.000 1.00 22.51 H new ATOM 168 N GLY A 309 1.851 -1.861 4.395 1.00 53.35 N ATOM 169 CA GLY A 309 1.870 -3.139 3.707 1.00 0.12 C ATOM 170 C GLY A 309 1.328 -4.266 4.564 1.00 14.40 C ATOM 171 O GLY A 309 0.117 -4.481 4.626 1.00 62.52 O ATOM 0 H GLY A 309 1.168 -1.193 4.038 1.00 53.35 H new ATOM 0 HA2 GLY A 309 1.280 -3.065 2.793 1.00 0.12 H new ATOM 0 HA3 GLY A 309 2.892 -3.373 3.409 1.00 0.12 H new ATOM 175 N LYS A 310 2.225 -4.988 5.226 1.00 20.45 N ATOM 176 CA LYS A 310 1.831 -6.099 6.084 1.00 31.44 C ATOM 177 C LYS A 310 1.117 -5.596 7.335 1.00 65.35 C ATOM 178 O LYS A 310 0.204 -6.245 7.845 1.00 51.11 O ATOM 179 CB LYS A 310 3.057 -6.924 6.481 1.00 60.41 C ATOM 180 CG LYS A 310 4.184 -6.093 7.069 1.00 64.43 C ATOM 181 CD LYS A 310 5.252 -6.971 7.702 1.00 13.13 C ATOM 182 CE LYS A 310 6.565 -6.221 7.865 1.00 51.12 C ATOM 183 NZ LYS A 310 7.703 -7.146 8.125 1.00 12.54 N ATOM 0 H LYS A 310 3.231 -4.824 5.185 1.00 20.45 H new ATOM 0 HA LYS A 310 1.142 -6.730 5.523 1.00 31.44 H new ATOM 0 HB2 LYS A 310 2.757 -7.679 7.207 1.00 60.41 H new ATOM 0 HB3 LYS A 310 3.427 -7.454 5.604 1.00 60.41 H new ATOM 0 HG2 LYS A 310 4.632 -5.480 6.287 1.00 64.43 H new ATOM 0 HG3 LYS A 310 3.782 -5.410 7.818 1.00 64.43 H new ATOM 0 HD2 LYS A 310 4.908 -7.320 8.676 1.00 13.13 H new ATOM 0 HD3 LYS A 310 5.411 -7.855 7.084 1.00 13.13 H new ATOM 0 HE2 LYS A 310 6.767 -5.641 6.964 1.00 51.12 H new ATOM 0 HE3 LYS A 310 6.478 -5.511 8.688 1.00 51.12 H new ATOM 0 HZ1 LYS A 310 8.580 -6.597 8.230 1.00 12.54 H new ATOM 0 HZ2 LYS A 310 7.523 -7.681 8.998 1.00 12.54 H new ATOM 0 HZ3 LYS A 310 7.802 -7.807 7.328 1.00 12.54 H new ATOM 197 N LYS A 311 1.539 -4.435 7.823 1.00 40.21 N ATOM 198 CA LYS A 311 0.940 -3.841 9.012 1.00 13.12 C ATOM 199 C LYS A 311 -0.328 -3.070 8.656 1.00 62.31 C ATOM 200 O LYS A 311 -1.176 -2.821 9.513 1.00 74.45 O ATOM 201 CB LYS A 311 1.938 -2.909 9.701 1.00 1.12 C ATOM 202 CG LYS A 311 3.123 -3.634 10.316 1.00 60.23 C ATOM 203 CD LYS A 311 4.301 -2.699 10.528 1.00 40.02 C ATOM 204 CE LYS A 311 5.332 -3.305 11.467 1.00 4.03 C ATOM 205 NZ LYS A 311 6.432 -2.349 11.775 1.00 65.34 N ATOM 0 H LYS A 311 2.295 -3.886 7.413 1.00 40.21 H new ATOM 0 HA LYS A 311 0.675 -4.648 9.695 1.00 13.12 H new ATOM 0 HB2 LYS A 311 2.304 -2.182 8.976 1.00 1.12 H new ATOM 0 HB3 LYS A 311 1.421 -2.349 10.480 1.00 1.12 H new ATOM 0 HG2 LYS A 311 2.828 -4.071 11.270 1.00 60.23 H new ATOM 0 HG3 LYS A 311 3.423 -4.457 9.668 1.00 60.23 H new ATOM 0 HD2 LYS A 311 4.768 -2.477 9.568 1.00 40.02 H new ATOM 0 HD3 LYS A 311 3.947 -1.753 10.937 1.00 40.02 H new ATOM 0 HE2 LYS A 311 4.845 -3.609 12.394 1.00 4.03 H new ATOM 0 HE3 LYS A 311 5.749 -4.205 11.016 1.00 4.03 H new ATOM 0 HZ1 LYS A 311 7.114 -2.800 12.418 1.00 65.34 H new ATOM 0 HZ2 LYS A 311 6.914 -2.078 10.894 1.00 65.34 H new ATOM 0 HZ3 LYS A 311 6.038 -1.500 12.229 1.00 65.34 H new ATOM 219 N CYS A 312 -0.451 -2.698 7.387 1.00 40.30 N ATOM 220 CA CYS A 312 -1.615 -1.957 6.917 1.00 51.15 C ATOM 221 C CYS A 312 -2.907 -2.659 7.322 1.00 54.11 C ATOM 222 O CYS A 312 -2.929 -3.872 7.536 1.00 45.34 O ATOM 223 CB CYS A 312 -1.564 -1.798 5.395 1.00 10.03 C ATOM 224 SG CYS A 312 -2.435 -0.324 4.772 1.00 23.12 S ATOM 0 H CYS A 312 0.241 -2.898 6.665 1.00 40.30 H new ATOM 0 HA CYS A 312 -1.598 -0.970 7.380 1.00 51.15 H new ATOM 0 HB2 CYS A 312 -0.522 -1.751 5.080 1.00 10.03 H new ATOM 0 HB3 CYS A 312 -1.997 -2.685 4.933 1.00 10.03 H new ATOM 0 HG CYS A 312 -2.909 -0.569 3.587 1.00 23.12 H new ATOM 229 N THR A 313 -3.986 -1.889 7.427 1.00 11.30 N ATOM 230 CA THR A 313 -5.282 -2.435 7.807 1.00 32.41 C ATOM 231 C THR A 313 -6.210 -2.539 6.603 1.00 31.41 C ATOM 232 O THR A 313 -7.020 -3.463 6.508 1.00 44.25 O ATOM 233 CB THR A 313 -5.959 -1.574 8.890 1.00 11.15 C ATOM 234 OG1 THR A 313 -5.927 -0.194 8.510 1.00 51.22 O ATOM 235 CG2 THR A 313 -5.267 -1.751 10.233 1.00 31.42 C ATOM 0 H THR A 313 -3.987 -0.884 7.254 1.00 11.30 H new ATOM 0 HA THR A 313 -5.099 -3.432 8.208 1.00 32.41 H new ATOM 0 HB THR A 313 -6.995 -1.900 8.987 1.00 11.15 H new ATOM 0 HG1 THR A 313 -6.361 0.346 9.203 1.00 51.22 H new ATOM 0 HG21 THR A 313 -5.763 -1.133 10.982 1.00 31.42 H new ATOM 0 HG22 THR A 313 -5.319 -2.797 10.534 1.00 31.42 H new ATOM 0 HG23 THR A 313 -4.223 -1.449 10.147 1.00 31.42 H new ATOM 243 N TYR A 314 -6.088 -1.587 5.684 1.00 51.21 N ATOM 244 CA TYR A 314 -6.918 -1.571 4.486 1.00 52.44 C ATOM 245 C TYR A 314 -6.748 -2.861 3.688 1.00 55.53 C ATOM 246 O TYR A 314 -7.715 -3.576 3.429 1.00 20.34 O ATOM 247 CB TYR A 314 -6.565 -0.366 3.612 1.00 74.44 C ATOM 248 CG TYR A 314 -6.493 0.936 4.376 1.00 42.04 C ATOM 249 CD1 TYR A 314 -7.516 1.319 5.234 1.00 11.14 C ATOM 250 CD2 TYR A 314 -5.401 1.784 4.240 1.00 51.31 C ATOM 251 CE1 TYR A 314 -7.455 2.508 5.934 1.00 1.52 C ATOM 252 CE2 TYR A 314 -5.330 2.975 4.937 1.00 23.21 C ATOM 253 CZ TYR A 314 -6.359 3.333 5.783 1.00 61.53 C ATOM 254 OH TYR A 314 -6.293 4.518 6.478 1.00 50.22 O ATOM 0 H TYR A 314 -5.422 -0.817 5.746 1.00 51.21 H new ATOM 0 HA TYR A 314 -7.960 -1.493 4.797 1.00 52.44 H new ATOM 0 HB2 TYR A 314 -5.605 -0.547 3.129 1.00 74.44 H new ATOM 0 HB3 TYR A 314 -7.308 -0.272 2.820 1.00 74.44 H new ATOM 0 HD1 TYR A 314 -8.375 0.675 5.356 1.00 11.14 H new ATOM 0 HD2 TYR A 314 -4.594 1.508 3.578 1.00 51.31 H new ATOM 0 HE1 TYR A 314 -8.260 2.791 6.596 1.00 1.52 H new ATOM 0 HE2 TYR A 314 -4.473 3.622 4.820 1.00 23.21 H new ATOM 0 HH TYR A 314 -5.456 4.979 6.260 1.00 50.22 H new ATOM 264 N GLY A 315 -5.510 -3.150 3.300 1.00 40.23 N ATOM 265 CA GLY A 315 -5.234 -4.352 2.536 1.00 21.41 C ATOM 266 C GLY A 315 -5.709 -4.248 1.100 1.00 33.41 C ATOM 267 O GLY A 315 -4.909 -4.043 0.187 1.00 3.04 O ATOM 0 H GLY A 315 -4.693 -2.573 3.501 1.00 40.23 H new ATOM 0 HA2 GLY A 315 -4.162 -4.548 2.548 1.00 21.41 H new ATOM 0 HA3 GLY A 315 -5.719 -5.203 3.015 1.00 21.41 H new ATOM 271 N ILE A 316 -7.015 -4.392 0.899 1.00 40.14 N ATOM 272 CA ILE A 316 -7.594 -4.314 -0.436 1.00 31.10 C ATOM 273 C ILE A 316 -8.161 -2.925 -0.709 1.00 72.22 C ATOM 274 O ILE A 316 -8.249 -2.492 -1.858 1.00 52.12 O ATOM 275 CB ILE A 316 -8.710 -5.358 -0.628 1.00 23.14 C ATOM 276 CG1 ILE A 316 -8.196 -6.756 -0.273 1.00 15.34 C ATOM 277 CG2 ILE A 316 -9.227 -5.325 -2.058 1.00 52.04 C ATOM 278 CD1 ILE A 316 -9.281 -7.810 -0.251 1.00 21.44 C ATOM 0 H ILE A 316 -7.691 -4.563 1.643 1.00 40.14 H new ATOM 0 HA ILE A 316 -6.789 -4.521 -1.141 1.00 31.10 H new ATOM 0 HB ILE A 316 -9.535 -5.113 0.041 1.00 23.14 H new ATOM 0 HG12 ILE A 316 -7.432 -7.047 -0.994 1.00 15.34 H new ATOM 0 HG13 ILE A 316 -7.715 -6.720 0.705 1.00 15.34 H new ATOM 0 HG21 ILE A 316 -10.015 -6.069 -2.177 1.00 52.04 H new ATOM 0 HG22 ILE A 316 -9.626 -4.335 -2.278 1.00 52.04 H new ATOM 0 HG23 ILE A 316 -8.411 -5.548 -2.745 1.00 52.04 H new ATOM 0 HD11 ILE A 316 -8.845 -8.775 0.008 1.00 21.44 H new ATOM 0 HD12 ILE A 316 -10.034 -7.542 0.490 1.00 21.44 H new ATOM 0 HD13 ILE A 316 -9.746 -7.874 -1.235 1.00 21.44 H new ATOM 290 N LYS A 317 -8.546 -2.229 0.357 1.00 65.25 N ATOM 291 CA LYS A 317 -9.102 -0.887 0.234 1.00 41.15 C ATOM 292 C LYS A 317 -8.033 0.171 0.491 1.00 21.50 C ATOM 293 O LYS A 317 -8.342 1.300 0.872 1.00 63.32 O ATOM 294 CB LYS A 317 -10.262 -0.703 1.213 1.00 33.14 C ATOM 295 CG LYS A 317 -9.850 -0.804 2.671 1.00 0.14 C ATOM 296 CD LYS A 317 -11.058 -0.926 3.586 1.00 40.02 C ATOM 297 CE LYS A 317 -11.482 -2.377 3.757 1.00 2.45 C ATOM 298 NZ LYS A 317 -12.163 -2.903 2.543 1.00 54.30 N ATOM 0 H LYS A 317 -8.483 -2.573 1.315 1.00 65.25 H new ATOM 0 HA LYS A 317 -9.471 -0.765 -0.784 1.00 41.15 H new ATOM 0 HB2 LYS A 317 -10.721 0.271 1.041 1.00 33.14 H new ATOM 0 HB3 LYS A 317 -11.023 -1.455 1.006 1.00 33.14 H new ATOM 0 HG2 LYS A 317 -9.201 -1.669 2.807 1.00 0.14 H new ATOM 0 HG3 LYS A 317 -9.270 0.077 2.948 1.00 0.14 H new ATOM 0 HD2 LYS A 317 -10.823 -0.497 4.560 1.00 40.02 H new ATOM 0 HD3 LYS A 317 -11.887 -0.349 3.175 1.00 40.02 H new ATOM 0 HE2 LYS A 317 -10.606 -2.988 3.975 1.00 2.45 H new ATOM 0 HE3 LYS A 317 -12.151 -2.461 4.614 1.00 2.45 H new ATOM 0 HZ1 LYS A 317 -12.865 -3.618 2.821 1.00 54.30 H new ATOM 0 HZ2 LYS A 317 -12.641 -2.123 2.048 1.00 54.30 H new ATOM 0 HZ3 LYS A 317 -11.460 -3.336 1.910 1.00 54.30 H new ATOM 312 N CYS A 318 -6.775 -0.202 0.280 1.00 75.41 N ATOM 313 CA CYS A 318 -5.660 0.713 0.488 1.00 43.50 C ATOM 314 C CYS A 318 -5.484 1.638 -0.714 1.00 13.04 C ATOM 315 O CYS A 318 -5.825 1.279 -1.841 1.00 0.33 O ATOM 316 CB CYS A 318 -4.369 -0.069 0.737 1.00 51.34 C ATOM 317 SG CYS A 318 -2.985 0.952 1.335 1.00 42.31 S ATOM 0 H CYS A 318 -6.503 -1.133 -0.035 1.00 75.41 H new ATOM 0 HA CYS A 318 -5.882 1.322 1.364 1.00 43.50 H new ATOM 0 HB2 CYS A 318 -4.568 -0.855 1.465 1.00 51.34 H new ATOM 0 HB3 CYS A 318 -4.070 -0.561 -0.189 1.00 51.34 H new ATOM 0 HG CYS A 318 -1.916 0.679 0.648 1.00 42.31 H new ATOM 322 N ARG A 319 -4.949 2.829 -0.464 1.00 35.15 N ATOM 323 CA ARG A 319 -4.729 3.805 -1.525 1.00 25.34 C ATOM 324 C ARG A 319 -3.295 3.730 -2.042 1.00 33.23 C ATOM 325 O ARG A 319 -2.746 4.721 -2.525 1.00 73.42 O ATOM 326 CB ARG A 319 -5.026 5.217 -1.017 1.00 11.31 C ATOM 327 CG ARG A 319 -6.505 5.568 -1.025 1.00 20.03 C ATOM 328 CD ARG A 319 -6.723 7.069 -0.908 1.00 64.54 C ATOM 329 NE ARG A 319 -8.140 7.412 -0.828 1.00 61.44 N ATOM 330 CZ ARG A 319 -8.943 7.467 -1.885 1.00 1.54 C ATOM 331 NH1 ARG A 319 -8.471 7.203 -3.096 1.00 0.33 N ATOM 332 NH2 ARG A 319 -10.221 7.788 -1.732 1.00 32.45 N ATOM 0 H ARG A 319 -4.660 3.141 0.463 1.00 35.15 H new ATOM 0 HA ARG A 319 -5.406 3.572 -2.346 1.00 25.34 H new ATOM 0 HB2 ARG A 319 -4.643 5.317 -0.001 1.00 11.31 H new ATOM 0 HB3 ARG A 319 -4.487 5.937 -1.633 1.00 11.31 H new ATOM 0 HG2 ARG A 319 -6.961 5.204 -1.945 1.00 20.03 H new ATOM 0 HG3 ARG A 319 -7.005 5.061 -0.199 1.00 20.03 H new ATOM 0 HD2 ARG A 319 -6.209 7.442 -0.022 1.00 64.54 H new ATOM 0 HD3 ARG A 319 -6.277 7.568 -1.768 1.00 64.54 H new ATOM 0 HE ARG A 319 -8.535 7.621 0.089 1.00 61.44 H new ATOM 0 HH11 ARG A 319 -7.489 6.957 -3.218 1.00 0.33 H new ATOM 0 HH12 ARG A 319 -9.090 7.246 -3.905 1.00 0.33 H new ATOM 0 HH21 ARG A 319 -10.588 7.993 -0.802 1.00 32.45 H new ATOM 0 HH22 ARG A 319 -10.837 7.830 -2.544 1.00 32.45 H new ATOM 346 N PHE A 320 -2.695 2.549 -1.937 1.00 4.41 N ATOM 347 CA PHE A 320 -1.324 2.346 -2.393 1.00 1.40 C ATOM 348 C PHE A 320 -1.141 0.937 -2.950 1.00 5.42 C ATOM 349 O PHE A 320 -2.056 0.116 -2.906 1.00 63.33 O ATOM 350 CB PHE A 320 -0.342 2.585 -1.245 1.00 65.12 C ATOM 351 CG PHE A 320 0.243 3.969 -1.235 1.00 33.20 C ATOM 352 CD1 PHE A 320 -0.477 5.036 -0.722 1.00 34.51 C ATOM 353 CD2 PHE A 320 1.513 4.203 -1.737 1.00 31.44 C ATOM 354 CE1 PHE A 320 0.057 6.311 -0.713 1.00 32.42 C ATOM 355 CE2 PHE A 320 2.054 5.475 -1.729 1.00 34.44 C ATOM 356 CZ PHE A 320 1.325 6.530 -1.215 1.00 52.20 C ATOM 0 H PHE A 320 -3.136 1.719 -1.541 1.00 4.41 H new ATOM 0 HA PHE A 320 -1.121 3.062 -3.189 1.00 1.40 H new ATOM 0 HB2 PHE A 320 -0.852 2.408 -0.298 1.00 65.12 H new ATOM 0 HB3 PHE A 320 0.467 1.858 -1.312 1.00 65.12 H new ATOM 0 HD1 PHE A 320 -1.467 4.869 -0.324 1.00 34.51 H new ATOM 0 HD2 PHE A 320 2.087 3.382 -2.139 1.00 31.44 H new ATOM 0 HE1 PHE A 320 -0.516 7.135 -0.314 1.00 32.42 H new ATOM 0 HE2 PHE A 320 3.045 5.644 -2.124 1.00 34.44 H new ATOM 0 HZ PHE A 320 1.746 7.525 -1.206 1.00 52.20 H new ATOM 366 N PHE A 321 0.050 0.665 -3.473 1.00 4.45 N ATOM 367 CA PHE A 321 0.356 -0.643 -4.040 1.00 71.12 C ATOM 368 C PHE A 321 0.980 -1.559 -2.991 1.00 12.42 C ATOM 369 O PHE A 321 1.996 -1.222 -2.382 1.00 43.13 O ATOM 370 CB PHE A 321 1.302 -0.497 -5.233 1.00 44.13 C ATOM 371 CG PHE A 321 1.302 -1.688 -6.149 1.00 55.32 C ATOM 372 CD1 PHE A 321 0.400 -1.770 -7.198 1.00 74.24 C ATOM 373 CD2 PHE A 321 2.201 -2.724 -5.962 1.00 12.45 C ATOM 374 CE1 PHE A 321 0.396 -2.864 -8.042 1.00 35.35 C ATOM 375 CE2 PHE A 321 2.203 -3.821 -6.802 1.00 33.04 C ATOM 376 CZ PHE A 321 1.298 -3.891 -7.844 1.00 44.12 C ATOM 0 H PHE A 321 0.819 1.333 -3.516 1.00 4.45 H new ATOM 0 HA PHE A 321 -0.578 -1.091 -4.379 1.00 71.12 H new ATOM 0 HB2 PHE A 321 1.021 0.389 -5.802 1.00 44.13 H new ATOM 0 HB3 PHE A 321 2.315 -0.332 -4.865 1.00 44.13 H new ATOM 0 HD1 PHE A 321 -0.308 -0.970 -7.358 1.00 74.24 H new ATOM 0 HD2 PHE A 321 2.910 -2.674 -5.149 1.00 12.45 H new ATOM 0 HE1 PHE A 321 -0.312 -2.916 -8.856 1.00 35.35 H new ATOM 0 HE2 PHE A 321 2.910 -4.622 -6.645 1.00 33.04 H new ATOM 0 HZ PHE A 321 1.296 -4.747 -8.502 1.00 44.12 H new ATOM 386 N HIS A 322 0.364 -2.718 -2.784 1.00 52.11 N ATOM 387 CA HIS A 322 0.857 -3.683 -1.809 1.00 23.43 C ATOM 388 C HIS A 322 1.812 -4.677 -2.463 1.00 62.43 C ATOM 389 O HIS A 322 1.771 -4.913 -3.670 1.00 54.44 O ATOM 390 CB HIS A 322 -0.310 -4.430 -1.162 1.00 54.15 C ATOM 391 CG HIS A 322 -0.903 -3.713 0.012 1.00 60.00 C ATOM 392 ND1 HIS A 322 -0.546 -3.982 1.316 1.00 21.42 N ATOM 393 CD2 HIS A 322 -1.832 -2.731 0.072 1.00 61.33 C ATOM 394 CE1 HIS A 322 -1.231 -3.198 2.128 1.00 51.50 C ATOM 395 NE2 HIS A 322 -2.019 -2.429 1.399 1.00 41.11 N ATOM 0 H HIS A 322 -0.478 -3.012 -3.279 1.00 52.11 H new ATOM 0 HA HIS A 322 1.400 -3.137 -1.038 1.00 23.43 H new ATOM 0 HB2 HIS A 322 -1.087 -4.591 -1.909 1.00 54.15 H new ATOM 0 HB3 HIS A 322 0.032 -5.414 -0.841 1.00 54.15 H new ATOM 0 HD1 HIS A 322 0.140 -4.678 1.608 1.00 21.42 H new ATOM 0 HD2 HIS A 322 -2.333 -2.271 -0.767 1.00 61.33 H new ATOM 0 HE1 HIS A 322 -1.159 -3.187 3.206 1.00 51.50 H new ATOM 404 N PRO A 323 2.696 -5.274 -1.649 1.00 54.21 N ATOM 405 CA PRO A 323 3.677 -6.252 -2.127 1.00 4.11 C ATOM 406 C PRO A 323 3.030 -7.566 -2.549 1.00 14.31 C ATOM 407 O PRO A 323 3.494 -8.227 -3.477 1.00 54.32 O ATOM 408 CB PRO A 323 4.584 -6.468 -0.912 1.00 13.43 C ATOM 409 CG PRO A 323 3.729 -6.132 0.261 1.00 11.14 C ATOM 410 CD PRO A 323 2.802 -5.041 -0.199 1.00 62.32 C ATOM 0 HA PRO A 323 4.205 -5.899 -3.013 1.00 4.11 H new ATOM 0 HB2 PRO A 323 4.940 -7.497 -0.861 1.00 13.43 H new ATOM 0 HB3 PRO A 323 5.465 -5.828 -0.956 1.00 13.43 H new ATOM 0 HG2 PRO A 323 3.168 -7.004 0.597 1.00 11.14 H new ATOM 0 HG3 PRO A 323 4.336 -5.799 1.103 1.00 11.14 H new ATOM 0 HD2 PRO A 323 1.830 -5.106 0.291 1.00 62.32 H new ATOM 0 HD3 PRO A 323 3.204 -4.052 0.021 1.00 62.32 H new ATOM 418 N GLU A 324 1.956 -7.939 -1.860 1.00 51.33 N ATOM 419 CA GLU A 324 1.245 -9.175 -2.165 1.00 12.33 C ATOM 420 C GLU A 324 -0.083 -8.882 -2.857 1.00 31.32 C ATOM 421 O GLU A 324 -0.592 -9.705 -3.619 1.00 31.41 O ATOM 422 CB GLU A 324 0.999 -9.977 -0.885 1.00 42.31 C ATOM 423 CG GLU A 324 2.271 -10.309 -0.121 1.00 61.14 C ATOM 424 CD GLU A 324 1.996 -10.769 1.296 1.00 5.14 C ATOM 425 OE1 GLU A 324 1.950 -11.997 1.524 1.00 43.55 O ATOM 426 OE2 GLU A 324 1.828 -9.903 2.180 1.00 12.53 O ATOM 0 H GLU A 324 1.560 -7.403 -1.088 1.00 51.33 H new ATOM 0 HA GLU A 324 1.865 -9.764 -2.841 1.00 12.33 H new ATOM 0 HB2 GLU A 324 0.332 -9.412 -0.235 1.00 42.31 H new ATOM 0 HB3 GLU A 324 0.486 -10.904 -1.140 1.00 42.31 H new ATOM 0 HG2 GLU A 324 2.817 -11.088 -0.653 1.00 61.14 H new ATOM 0 HG3 GLU A 324 2.915 -9.430 -0.095 1.00 61.14 H new