USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 239 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 NoAdj-H: A 322 HIS HE2 : A 322 HIS NE2 : A 400 ZNZN :(H bumps) USER MOD Single : A 299 SER OG : rot 30:sc= 0.0216 USER MOD Single : A 301 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 303 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 304 GLN : amide:sc= -2.59 X(o=-2.6,f=-2.9!) 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+ 162:sc= -0.0934 (180deg=-0.445) 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+ 177:sc= 0 (180deg=-0.0183) USER MOD Single : A 327 SER OG : rot -38:sc= 0.177 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 299 7.646 12.662 -1.470 1.00 1.24 N ATOM 2 CA SER A 299 6.280 12.216 -1.716 1.00 31.32 C ATOM 3 C SER A 299 6.251 11.102 -2.757 1.00 51.45 C ATOM 4 O SER A 299 6.324 11.360 -3.959 1.00 3.14 O ATOM 5 CB SER A 299 5.414 13.388 -2.181 1.00 41.24 C ATOM 6 OG SER A 299 5.309 14.377 -1.172 1.00 34.43 O ATOM 0 HA SER A 299 5.878 11.826 -0.781 1.00 31.32 H new ATOM 0 HB2 SER A 299 5.844 13.827 -3.081 1.00 41.24 H new ATOM 0 HB3 SER A 299 4.420 13.027 -2.446 1.00 41.24 H new ATOM 0 HG SER A 299 6.122 14.374 -0.625 1.00 34.43 H new ATOM 12 N GLU A 300 6.144 9.864 -2.288 1.00 62.50 N ATOM 13 CA GLU A 300 6.106 8.710 -3.179 1.00 20.23 C ATOM 14 C GLU A 300 4.686 8.166 -3.306 1.00 1.13 C ATOM 15 O GLU A 300 4.289 7.259 -2.574 1.00 11.14 O ATOM 16 CB GLU A 300 7.041 7.612 -2.668 1.00 31.44 C ATOM 17 CG GLU A 300 8.515 7.931 -2.852 1.00 14.23 C ATOM 18 CD GLU A 300 8.983 9.061 -1.957 1.00 10.23 C ATOM 19 OE1 GLU A 300 9.284 10.151 -2.487 1.00 3.21 O ATOM 20 OE2 GLU A 300 9.048 8.856 -0.726 1.00 43.35 O ATOM 0 H GLU A 300 6.082 9.634 -1.296 1.00 62.50 H new ATOM 0 HA GLU A 300 6.442 9.033 -4.164 1.00 20.23 H new ATOM 0 HB2 GLU A 300 6.844 7.443 -1.609 1.00 31.44 H new ATOM 0 HB3 GLU A 300 6.812 6.681 -3.187 1.00 31.44 H new ATOM 0 HG2 GLU A 300 9.105 7.039 -2.643 1.00 14.23 H new ATOM 0 HG3 GLU A 300 8.698 8.197 -3.893 1.00 14.23 H new ATOM 28 N HIS A 301 3.925 8.727 -4.240 1.00 13.25 N ATOM 29 CA HIS A 301 2.548 8.300 -4.463 1.00 61.01 C ATOM 30 C HIS A 301 2.503 7.051 -5.338 1.00 70.02 C ATOM 31 O HIS A 301 1.629 6.199 -5.176 1.00 71.12 O ATOM 32 CB HIS A 301 1.743 9.423 -5.116 1.00 51.50 C ATOM 33 CG HIS A 301 1.381 10.528 -4.171 1.00 70.51 C ATOM 34 ND1 HIS A 301 0.550 10.348 -3.086 1.00 3.13 N ATOM 35 CD2 HIS A 301 1.745 11.832 -4.152 1.00 62.25 C ATOM 36 CE1 HIS A 301 0.417 11.494 -2.441 1.00 61.05 C ATOM 37 NE2 HIS A 301 1.133 12.410 -3.068 1.00 75.35 N ATOM 0 H HIS A 301 4.238 9.478 -4.855 1.00 13.25 H new ATOM 0 HA HIS A 301 2.106 8.062 -3.496 1.00 61.01 H new ATOM 0 HB2 HIS A 301 2.319 9.838 -5.944 1.00 51.50 H new ATOM 0 HB3 HIS A 301 0.830 9.005 -5.540 1.00 51.50 H new ATOM 0 HD2 HIS A 301 2.396 12.326 -4.858 1.00 62.25 H new ATOM 0 HE1 HIS A 301 -0.176 11.654 -1.553 1.00 61.05 H new ATOM 0 HE2 HIS A 301 1.217 13.388 -2.791 1.00 75.35 H new ATOM 46 N ARG A 302 3.449 6.949 -6.266 1.00 62.31 N ATOM 47 CA ARG A 302 3.516 5.806 -7.167 1.00 71.34 C ATOM 48 C ARG A 302 4.960 5.356 -7.370 1.00 52.04 C ATOM 49 O ARG A 302 5.314 4.822 -8.422 1.00 31.11 O ATOM 50 CB ARG A 302 2.885 6.156 -8.517 1.00 23.45 C ATOM 51 CG ARG A 302 3.529 7.351 -9.198 1.00 14.43 C ATOM 52 CD ARG A 302 3.452 7.238 -10.712 1.00 21.10 C ATOM 53 NE ARG A 302 2.081 7.046 -11.179 1.00 0.44 N ATOM 54 CZ ARG A 302 1.771 6.652 -12.409 1.00 20.44 C ATOM 55 NH1 ARG A 302 2.730 6.408 -13.291 1.00 12.20 N ATOM 56 NH2 ARG A 302 0.500 6.500 -12.757 1.00 54.11 N ATOM 0 H ARG A 302 4.180 7.645 -6.413 1.00 62.31 H new ATOM 0 HA ARG A 302 2.959 4.986 -6.714 1.00 71.34 H new ATOM 0 HB2 ARG A 302 2.955 5.291 -9.177 1.00 23.45 H new ATOM 0 HB3 ARG A 302 1.824 6.360 -8.371 1.00 23.45 H new ATOM 0 HG2 ARG A 302 3.033 8.266 -8.875 1.00 14.43 H new ATOM 0 HG3 ARG A 302 4.572 7.428 -8.890 1.00 14.43 H new ATOM 0 HD2 ARG A 302 3.866 8.139 -11.164 1.00 21.10 H new ATOM 0 HD3 ARG A 302 4.068 6.403 -11.045 1.00 21.10 H new ATOM 0 HE ARG A 302 1.320 7.224 -10.524 1.00 0.44 H new ATOM 0 HH11 ARG A 302 3.708 6.523 -13.026 1.00 12.20 H new ATOM 0 HH12 ARG A 302 2.490 6.106 -14.235 1.00 12.20 H new ATOM 0 HH21 ARG A 302 -0.240 6.686 -12.080 1.00 54.11 H new ATOM 0 HH22 ARG A 302 0.263 6.197 -13.702 1.00 54.11 H new ATOM 70 N LYS A 303 5.791 5.577 -6.357 1.00 33.10 N ATOM 71 CA LYS A 303 7.196 5.194 -6.423 1.00 11.54 C ATOM 72 C LYS A 303 7.507 4.090 -5.417 1.00 10.52 C ATOM 73 O LYS A 303 8.276 3.174 -5.706 1.00 51.35 O ATOM 74 CB LYS A 303 8.088 6.408 -6.156 1.00 5.24 C ATOM 75 CG LYS A 303 7.662 7.655 -6.911 1.00 24.14 C ATOM 76 CD LYS A 303 7.611 7.409 -8.410 1.00 22.01 C ATOM 77 CE LYS A 303 7.846 8.691 -9.193 1.00 64.02 C ATOM 78 NZ LYS A 303 7.634 8.495 -10.654 1.00 4.31 N ATOM 0 H LYS A 303 5.515 6.020 -5.480 1.00 33.10 H new ATOM 0 HA LYS A 303 7.398 4.815 -7.425 1.00 11.54 H new ATOM 0 HB2 LYS A 303 8.085 6.622 -5.087 1.00 5.24 H new ATOM 0 HB3 LYS A 303 9.114 6.161 -6.429 1.00 5.24 H new ATOM 0 HG2 LYS A 303 6.681 7.976 -6.561 1.00 24.14 H new ATOM 0 HG3 LYS A 303 8.358 8.466 -6.698 1.00 24.14 H new ATOM 0 HD2 LYS A 303 8.364 6.670 -8.684 1.00 22.01 H new ATOM 0 HD3 LYS A 303 6.641 6.990 -8.678 1.00 22.01 H new ATOM 0 HE2 LYS A 303 7.173 9.467 -8.829 1.00 64.02 H new ATOM 0 HE3 LYS A 303 8.863 9.043 -9.017 1.00 64.02 H new ATOM 0 HZ1 LYS A 303 7.804 9.392 -11.153 1.00 4.31 H new ATOM 0 HZ2 LYS A 303 8.294 7.772 -11.007 1.00 4.31 H new ATOM 0 HZ3 LYS A 303 6.656 8.184 -10.824 1.00 4.31 H new ATOM 92 N GLN A 304 6.904 4.184 -4.236 1.00 73.02 N ATOM 93 CA GLN A 304 7.117 3.192 -3.189 1.00 74.23 C ATOM 94 C GLN A 304 5.832 2.424 -2.898 1.00 62.45 C ATOM 95 O GLN A 304 4.729 2.865 -3.221 1.00 61.01 O ATOM 96 CB GLN A 304 7.620 3.867 -1.913 1.00 64.10 C ATOM 97 CG GLN A 304 9.132 4.022 -1.862 1.00 63.12 C ATOM 98 CD GLN A 304 9.858 2.695 -1.963 1.00 71.24 C ATOM 99 OE1 GLN A 304 10.035 1.993 -0.968 1.00 11.14 O ATOM 100 NE2 GLN A 304 10.283 2.343 -3.172 1.00 55.31 N ATOM 0 H GLN A 304 6.265 4.937 -3.981 1.00 73.02 H new ATOM 0 HA GLN A 304 7.870 2.486 -3.540 1.00 74.23 H new ATOM 0 HB2 GLN A 304 7.159 4.851 -1.826 1.00 64.10 H new ATOM 0 HB3 GLN A 304 7.293 3.285 -1.051 1.00 64.10 H new ATOM 0 HG2 GLN A 304 9.455 4.671 -2.676 1.00 63.12 H new ATOM 0 HG3 GLN A 304 9.412 4.515 -0.931 1.00 63.12 H new ATOM 0 HE21 GLN A 304 10.115 2.955 -3.970 1.00 55.31 H new ATOM 0 HE22 GLN A 304 10.777 1.460 -3.302 1.00 55.31 H new ATOM 109 N PRO A 305 5.976 1.245 -2.275 1.00 73.44 N ATOM 110 CA PRO A 305 4.837 0.389 -1.927 1.00 61.51 C ATOM 111 C PRO A 305 3.983 0.985 -0.813 1.00 51.32 C ATOM 112 O PRO A 305 4.188 2.128 -0.404 1.00 12.51 O ATOM 113 CB PRO A 305 5.499 -0.909 -1.457 1.00 53.20 C ATOM 114 CG PRO A 305 6.850 -0.496 -0.985 1.00 1.31 C ATOM 115 CD PRO A 305 7.260 0.656 -1.862 1.00 2.13 C ATOM 0 HA PRO A 305 4.156 0.256 -2.767 1.00 61.51 H new ATOM 0 HB2 PRO A 305 4.926 -1.378 -0.657 1.00 53.20 H new ATOM 0 HB3 PRO A 305 5.568 -1.634 -2.268 1.00 53.20 H new ATOM 0 HG2 PRO A 305 6.823 -0.198 0.063 1.00 1.31 H new ATOM 0 HG3 PRO A 305 7.560 -1.319 -1.065 1.00 1.31 H new ATOM 0 HD2 PRO A 305 7.876 1.374 -1.320 1.00 2.13 H new ATOM 0 HD3 PRO A 305 7.842 0.320 -2.720 1.00 2.13 H new ATOM 123 N CYS A 306 3.024 0.204 -0.326 1.00 25.32 N ATOM 124 CA CYS A 306 2.139 0.654 0.741 1.00 51.43 C ATOM 125 C CYS A 306 2.940 1.199 1.920 1.00 41.55 C ATOM 126 O CYS A 306 4.111 0.871 2.112 1.00 61.32 O ATOM 127 CB CYS A 306 1.243 -0.495 1.207 1.00 61.25 C ATOM 128 SG CYS A 306 -0.526 -0.252 0.844 1.00 71.54 S ATOM 0 H CYS A 306 2.840 -0.744 -0.654 1.00 25.32 H new ATOM 0 HA CYS A 306 1.515 1.456 0.347 1.00 51.43 H new ATOM 0 HB2 CYS A 306 1.577 -1.418 0.732 1.00 61.25 H new ATOM 0 HB3 CYS A 306 1.368 -0.626 2.282 1.00 61.25 H new ATOM 133 N PRO A 307 2.296 2.053 2.728 1.00 23.11 N ATOM 134 CA PRO A 307 2.929 2.662 3.902 1.00 21.03 C ATOM 135 C PRO A 307 3.185 1.649 5.013 1.00 20.23 C ATOM 136 O PRO A 307 4.170 1.751 5.745 1.00 12.32 O ATOM 137 CB PRO A 307 1.905 3.706 4.356 1.00 61.41 C ATOM 138 CG PRO A 307 0.599 3.200 3.851 1.00 73.51 C ATOM 139 CD PRO A 307 0.900 2.490 2.560 1.00 54.20 C ATOM 0 HA PRO A 307 3.908 3.080 3.667 1.00 21.03 H new ATOM 0 HB2 PRO A 307 1.897 3.807 5.441 1.00 61.41 H new ATOM 0 HB3 PRO A 307 2.134 4.690 3.946 1.00 61.41 H new ATOM 0 HG2 PRO A 307 0.139 2.523 4.570 1.00 73.51 H new ATOM 0 HG3 PRO A 307 -0.101 4.020 3.691 1.00 73.51 H new ATOM 0 HD2 PRO A 307 0.231 1.644 2.401 1.00 54.20 H new ATOM 0 HD3 PRO A 307 0.787 3.152 1.702 1.00 54.20 H new ATOM 147 N TYR A 308 2.293 0.672 5.134 1.00 50.00 N ATOM 148 CA TYR A 308 2.421 -0.359 6.157 1.00 44.33 C ATOM 149 C TYR A 308 2.535 -1.742 5.525 1.00 63.35 C ATOM 150 O TYR A 308 3.285 -2.594 6.000 1.00 52.02 O ATOM 151 CB TYR A 308 1.222 -0.317 7.106 1.00 12.55 C ATOM 152 CG TYR A 308 1.327 0.756 8.166 1.00 12.21 C ATOM 153 CD1 TYR A 308 2.390 0.775 9.060 1.00 11.50 C ATOM 154 CD2 TYR A 308 0.362 1.750 8.275 1.00 11.00 C ATOM 155 CE1 TYR A 308 2.490 1.754 10.031 1.00 71.31 C ATOM 156 CE2 TYR A 308 0.454 2.732 9.242 1.00 55.23 C ATOM 157 CZ TYR A 308 1.519 2.730 10.117 1.00 30.43 C ATOM 158 OH TYR A 308 1.614 3.706 11.083 1.00 50.44 O ATOM 0 H TYR A 308 1.473 0.572 4.536 1.00 50.00 H new ATOM 0 HA TYR A 308 3.331 -0.162 6.723 1.00 44.33 H new ATOM 0 HB2 TYR A 308 0.314 -0.154 6.525 1.00 12.55 H new ATOM 0 HB3 TYR A 308 1.120 -1.287 7.592 1.00 12.55 H new ATOM 0 HD1 TYR A 308 3.151 0.012 8.995 1.00 11.50 H new ATOM 0 HD2 TYR A 308 -0.474 1.755 7.592 1.00 11.00 H new ATOM 0 HE1 TYR A 308 3.323 1.755 10.718 1.00 71.31 H new ATOM 0 HE2 TYR A 308 -0.305 3.497 9.312 1.00 55.23 H new ATOM 0 HH TYR A 308 0.851 4.317 11.007 1.00 50.44 H new ATOM 168 N GLY A 309 1.785 -1.959 4.448 1.00 2.04 N ATOM 169 CA GLY A 309 1.816 -3.240 3.767 1.00 13.24 C ATOM 170 C GLY A 309 1.393 -4.385 4.666 1.00 14.12 C ATOM 171 O GLY A 309 0.215 -4.519 5.001 1.00 72.20 O ATOM 0 H GLY A 309 1.156 -1.270 4.035 1.00 2.04 H new ATOM 0 HA2 GLY A 309 1.159 -3.202 2.898 1.00 13.24 H new ATOM 0 HA3 GLY A 309 2.824 -3.427 3.396 1.00 13.24 H new ATOM 175 N LYS A 310 2.354 -5.214 5.058 1.00 21.24 N ATOM 176 CA LYS A 310 2.075 -6.354 5.923 1.00 1.33 C ATOM 177 C LYS A 310 1.313 -5.918 7.170 1.00 12.55 C ATOM 178 O LYS A 310 0.467 -6.652 7.682 1.00 42.34 O ATOM 179 CB LYS A 310 3.380 -7.045 6.326 1.00 21.04 C ATOM 180 CG LYS A 310 4.410 -6.100 6.922 1.00 72.33 C ATOM 181 CD LYS A 310 5.743 -6.203 6.202 1.00 64.44 C ATOM 182 CE LYS A 310 6.904 -5.874 7.129 1.00 65.44 C ATOM 183 NZ LYS A 310 7.606 -7.101 7.598 1.00 74.32 N ATOM 0 H LYS A 310 3.334 -5.118 4.790 1.00 21.24 H new ATOM 0 HA LYS A 310 1.454 -7.057 5.367 1.00 1.33 H new ATOM 0 HB2 LYS A 310 3.158 -7.830 7.049 1.00 21.04 H new ATOM 0 HB3 LYS A 310 3.809 -7.531 5.450 1.00 21.04 H new ATOM 0 HG2 LYS A 310 4.042 -5.076 6.864 1.00 72.33 H new ATOM 0 HG3 LYS A 310 4.547 -6.330 7.979 1.00 72.33 H new ATOM 0 HD2 LYS A 310 5.867 -7.211 5.806 1.00 64.44 H new ATOM 0 HD3 LYS A 310 5.752 -5.522 5.351 1.00 64.44 H new ATOM 0 HE2 LYS A 310 7.611 -5.227 6.609 1.00 65.44 H new ATOM 0 HE3 LYS A 310 6.535 -5.316 7.989 1.00 65.44 H new ATOM 0 HZ1 LYS A 310 8.390 -6.834 8.227 1.00 74.32 H new ATOM 0 HZ2 LYS A 310 6.938 -7.707 8.116 1.00 74.32 H new ATOM 0 HZ3 LYS A 310 7.981 -7.621 6.779 1.00 74.32 H new ATOM 197 N LYS A 311 1.615 -4.718 7.653 1.00 24.14 N ATOM 198 CA LYS A 311 0.957 -4.182 8.839 1.00 51.05 C ATOM 199 C LYS A 311 -0.371 -3.526 8.473 1.00 2.34 C ATOM 200 O LYS A 311 -1.278 -3.436 9.301 1.00 54.23 O ATOM 201 CB LYS A 311 1.864 -3.166 9.536 1.00 0.14 C ATOM 202 CG LYS A 311 3.077 -3.791 10.203 1.00 41.03 C ATOM 203 CD LYS A 311 4.063 -2.733 10.672 1.00 14.02 C ATOM 204 CE LYS A 311 3.468 -1.867 11.773 1.00 63.51 C ATOM 205 NZ LYS A 311 2.943 -2.687 12.901 1.00 51.01 N ATOM 0 H LYS A 311 2.312 -4.097 7.241 1.00 24.14 H new ATOM 0 HA LYS A 311 0.759 -5.010 9.520 1.00 51.05 H new ATOM 0 HB2 LYS A 311 2.200 -2.430 8.805 1.00 0.14 H new ATOM 0 HB3 LYS A 311 1.284 -2.628 10.286 1.00 0.14 H new ATOM 0 HG2 LYS A 311 2.756 -4.393 11.053 1.00 41.03 H new ATOM 0 HG3 LYS A 311 3.571 -4.465 9.503 1.00 41.03 H new ATOM 0 HD2 LYS A 311 4.970 -3.215 11.037 1.00 14.02 H new ATOM 0 HD3 LYS A 311 4.353 -2.105 9.830 1.00 14.02 H new ATOM 0 HE2 LYS A 311 4.228 -1.181 12.146 1.00 63.51 H new ATOM 0 HE3 LYS A 311 2.663 -1.258 11.361 1.00 63.51 H new ATOM 0 HZ1 LYS A 311 2.830 -2.087 13.743 1.00 51.01 H new ATOM 0 HZ2 LYS A 311 2.021 -3.090 12.637 1.00 51.01 H new ATOM 0 HZ3 LYS A 311 3.610 -3.456 13.111 1.00 51.01 H new ATOM 219 N CYS A 312 -0.479 -3.071 7.230 1.00 74.11 N ATOM 220 CA CYS A 312 -1.697 -2.426 6.754 1.00 4.02 C ATOM 221 C CYS A 312 -2.919 -3.294 7.036 1.00 73.21 C ATOM 222 O CYS A 312 -2.841 -4.523 7.014 1.00 20.32 O ATOM 223 CB CYS A 312 -1.595 -2.140 5.254 1.00 4.42 C ATOM 224 SG CYS A 312 -2.691 -0.805 4.676 1.00 45.22 S ATOM 0 H CYS A 312 0.263 -3.137 6.533 1.00 74.11 H new ATOM 0 HA CYS A 312 -1.812 -1.484 7.290 1.00 4.02 H new ATOM 0 HB2 CYS A 312 -0.564 -1.879 5.014 1.00 4.42 H new ATOM 0 HB3 CYS A 312 -1.829 -3.052 4.704 1.00 4.42 H new ATOM 229 N THR A 313 -4.050 -2.647 7.300 1.00 11.23 N ATOM 230 CA THR A 313 -5.289 -3.359 7.586 1.00 3.11 C ATOM 231 C THR A 313 -6.349 -3.065 6.531 1.00 24.42 C ATOM 232 O THR A 313 -7.279 -3.848 6.337 1.00 43.51 O ATOM 233 CB THR A 313 -5.845 -2.984 8.973 1.00 24.22 C ATOM 234 OG1 THR A 313 -6.929 -3.853 9.318 1.00 65.30 O ATOM 235 CG2 THR A 313 -6.320 -1.538 8.993 1.00 30.41 C ATOM 0 H THR A 313 -4.133 -1.631 7.322 1.00 11.23 H new ATOM 0 HA THR A 313 -5.052 -4.423 7.572 1.00 3.11 H new ATOM 0 HB THR A 313 -5.044 -3.097 9.704 1.00 24.22 H new ATOM 0 HG1 THR A 313 -7.276 -3.609 10.202 1.00 65.30 H new ATOM 0 HG21 THR A 313 -6.708 -1.296 9.982 1.00 30.41 H new ATOM 0 HG22 THR A 313 -5.485 -0.877 8.760 1.00 30.41 H new ATOM 0 HG23 THR A 313 -7.107 -1.403 8.251 1.00 30.41 H new ATOM 243 N TYR A 314 -6.201 -1.934 5.851 1.00 54.42 N ATOM 244 CA TYR A 314 -7.148 -1.536 4.815 1.00 15.34 C ATOM 245 C TYR A 314 -7.178 -2.558 3.683 1.00 13.40 C ATOM 246 O TYR A 314 -8.232 -3.090 3.340 1.00 54.24 O ATOM 247 CB TYR A 314 -6.783 -0.157 4.263 1.00 20.21 C ATOM 248 CG TYR A 314 -7.181 0.984 5.172 1.00 13.41 C ATOM 249 CD1 TYR A 314 -8.478 1.087 5.663 1.00 43.34 C ATOM 250 CD2 TYR A 314 -6.262 1.959 5.540 1.00 72.43 C ATOM 251 CE1 TYR A 314 -8.846 2.129 6.492 1.00 62.11 C ATOM 252 CE2 TYR A 314 -6.622 3.003 6.371 1.00 60.23 C ATOM 253 CZ TYR A 314 -7.915 3.083 6.843 1.00 4.32 C ATOM 254 OH TYR A 314 -8.278 4.122 7.670 1.00 31.42 O ATOM 0 H TYR A 314 -5.435 -1.277 5.998 1.00 54.42 H new ATOM 0 HA TYR A 314 -8.140 -1.489 5.264 1.00 15.34 H new ATOM 0 HB2 TYR A 314 -5.707 -0.116 4.093 1.00 20.21 H new ATOM 0 HB3 TYR A 314 -7.265 -0.024 3.294 1.00 20.21 H new ATOM 0 HD1 TYR A 314 -9.210 0.340 5.392 1.00 43.34 H new ATOM 0 HD2 TYR A 314 -5.249 1.900 5.170 1.00 72.43 H new ATOM 0 HE1 TYR A 314 -9.858 2.196 6.863 1.00 62.11 H new ATOM 0 HE2 TYR A 314 -5.895 3.752 6.649 1.00 60.23 H new ATOM 0 HH TYR A 314 -7.505 4.706 7.821 1.00 31.42 H new ATOM 264 N GLY A 315 -6.010 -2.828 3.107 1.00 13.54 N ATOM 265 CA GLY A 315 -5.923 -3.785 2.019 1.00 13.35 C ATOM 266 C GLY A 315 -6.430 -3.220 0.707 1.00 15.13 C ATOM 267 O GLY A 315 -5.658 -3.024 -0.231 1.00 0.22 O ATOM 0 H GLY A 315 -5.123 -2.401 3.374 1.00 13.54 H new ATOM 0 HA2 GLY A 315 -4.887 -4.100 1.899 1.00 13.35 H new ATOM 0 HA3 GLY A 315 -6.499 -4.674 2.275 1.00 13.35 H new ATOM 271 N ILE A 316 -7.731 -2.959 0.642 1.00 72.42 N ATOM 272 CA ILE A 316 -8.340 -2.415 -0.566 1.00 13.14 C ATOM 273 C ILE A 316 -8.502 -0.901 -0.464 1.00 73.44 C ATOM 274 O ILE A 316 -8.591 -0.206 -1.477 1.00 41.02 O ATOM 275 CB ILE A 316 -9.717 -3.050 -0.838 1.00 44.42 C ATOM 276 CG1 ILE A 316 -9.583 -4.568 -0.977 1.00 61.31 C ATOM 277 CG2 ILE A 316 -10.339 -2.451 -2.091 1.00 24.13 C ATOM 278 CD1 ILE A 316 -10.911 -5.293 -0.984 1.00 71.13 C ATOM 0 H ILE A 316 -8.383 -3.115 1.410 1.00 72.42 H new ATOM 0 HA ILE A 316 -7.670 -2.653 -1.393 1.00 13.14 H new ATOM 0 HB ILE A 316 -10.372 -2.837 0.006 1.00 44.42 H new ATOM 0 HG12 ILE A 316 -9.049 -4.795 -1.900 1.00 61.31 H new ATOM 0 HG13 ILE A 316 -8.975 -4.948 -0.156 1.00 61.31 H new ATOM 0 HG21 ILE A 316 -11.311 -2.910 -2.270 1.00 24.13 H new ATOM 0 HG22 ILE A 316 -10.464 -1.376 -1.957 1.00 24.13 H new ATOM 0 HG23 ILE A 316 -9.688 -2.637 -2.945 1.00 24.13 H new ATOM 0 HD11 ILE A 316 -10.740 -6.365 -1.085 1.00 71.13 H new ATOM 0 HD12 ILE A 316 -11.438 -5.096 -0.050 1.00 71.13 H new ATOM 0 HD13 ILE A 316 -11.513 -4.941 -1.821 1.00 71.13 H new ATOM 290 N LYS A 317 -8.539 -0.396 0.764 1.00 34.40 N ATOM 291 CA LYS A 317 -8.688 1.035 0.999 1.00 21.51 C ATOM 292 C LYS A 317 -7.325 1.707 1.141 1.00 72.34 C ATOM 293 O LYS A 317 -7.224 2.933 1.139 1.00 42.32 O ATOM 294 CB LYS A 317 -9.523 1.282 2.257 1.00 14.11 C ATOM 295 CG LYS A 317 -10.546 0.193 2.532 1.00 64.12 C ATOM 296 CD LYS A 317 -11.783 0.748 3.216 1.00 1.31 C ATOM 297 CE LYS A 317 -12.888 -0.293 3.303 1.00 65.53 C ATOM 298 NZ LYS A 317 -12.497 -1.446 4.161 1.00 73.32 N ATOM 0 H LYS A 317 -8.468 -0.957 1.613 1.00 34.40 H new ATOM 0 HA LYS A 317 -9.200 1.468 0.140 1.00 21.51 H new ATOM 0 HB2 LYS A 317 -8.856 1.367 3.115 1.00 14.11 H new ATOM 0 HB3 LYS A 317 -10.039 2.237 2.159 1.00 14.11 H new ATOM 0 HG2 LYS A 317 -10.831 -0.284 1.594 1.00 64.12 H new ATOM 0 HG3 LYS A 317 -10.098 -0.578 3.159 1.00 64.12 H new ATOM 0 HD2 LYS A 317 -11.523 1.089 4.218 1.00 1.31 H new ATOM 0 HD3 LYS A 317 -12.144 1.618 2.667 1.00 1.31 H new ATOM 0 HE2 LYS A 317 -13.791 0.168 3.704 1.00 65.53 H new ATOM 0 HE3 LYS A 317 -13.130 -0.651 2.302 1.00 65.53 H new ATOM 0 HZ1 LYS A 317 -13.295 -2.109 4.236 1.00 73.32 H new ATOM 0 HZ2 LYS A 317 -11.681 -1.933 3.738 1.00 73.32 H new ATOM 0 HZ3 LYS A 317 -12.242 -1.103 5.109 1.00 73.32 H new ATOM 312 N CYS A 318 -6.280 0.895 1.263 1.00 30.24 N ATOM 313 CA CYS A 318 -4.924 1.410 1.405 1.00 14.50 C ATOM 314 C CYS A 318 -4.608 2.420 0.305 1.00 2.51 C ATOM 315 O CYS A 318 -3.814 3.341 0.503 1.00 71.30 O ATOM 316 CB CYS A 318 -3.913 0.263 1.363 1.00 14.12 C ATOM 317 SG CYS A 318 -2.200 0.768 1.720 1.00 61.20 S ATOM 0 H CYS A 318 -6.347 -0.123 1.266 1.00 30.24 H new ATOM 0 HA CYS A 318 -4.853 1.914 2.369 1.00 14.50 H new ATOM 0 HB2 CYS A 318 -4.213 -0.498 2.083 1.00 14.12 H new ATOM 0 HB3 CYS A 318 -3.946 -0.200 0.377 1.00 14.12 H new ATOM 322 N ARG A 319 -5.236 2.242 -0.853 1.00 2.12 N ATOM 323 CA ARG A 319 -5.021 3.137 -1.983 1.00 74.00 C ATOM 324 C ARG A 319 -3.558 3.126 -2.415 1.00 43.22 C ATOM 325 O ARG A 319 -3.081 4.066 -3.052 1.00 22.30 O ATOM 326 CB ARG A 319 -5.447 4.561 -1.622 1.00 41.31 C ATOM 327 CG ARG A 319 -6.888 4.876 -1.983 1.00 52.04 C ATOM 328 CD ARG A 319 -7.086 4.932 -3.490 1.00 33.01 C ATOM 329 NE ARG A 319 -6.769 6.249 -4.035 1.00 63.24 N ATOM 330 CZ ARG A 319 -5.558 6.600 -4.454 1.00 21.12 C ATOM 331 NH1 ARG A 319 -4.555 5.735 -4.388 1.00 44.14 N ATOM 332 NH2 ARG A 319 -5.348 7.817 -4.937 1.00 51.25 N ATOM 0 H ARG A 319 -5.897 1.487 -1.033 1.00 2.12 H new ATOM 0 HA ARG A 319 -5.630 2.783 -2.815 1.00 74.00 H new ATOM 0 HB2 ARG A 319 -5.308 4.712 -0.551 1.00 41.31 H new ATOM 0 HB3 ARG A 319 -4.791 5.267 -2.131 1.00 41.31 H new ATOM 0 HG2 ARG A 319 -7.545 4.118 -1.557 1.00 52.04 H new ATOM 0 HG3 ARG A 319 -7.174 5.831 -1.542 1.00 52.04 H new ATOM 0 HD2 ARG A 319 -6.456 4.181 -3.967 1.00 33.01 H new ATOM 0 HD3 ARG A 319 -8.119 4.680 -3.730 1.00 33.01 H new ATOM 0 HE ARG A 319 -7.519 6.938 -4.098 1.00 63.24 H new ATOM 0 HH11 ARG A 319 -4.713 4.799 -4.015 1.00 44.14 H new ATOM 0 HH12 ARG A 319 -3.626 6.006 -4.710 1.00 44.14 H new ATOM 0 HH21 ARG A 319 -6.117 8.485 -4.987 1.00 51.25 H new ATOM 0 HH22 ARG A 319 -4.418 8.085 -5.258 1.00 51.25 H new ATOM 346 N PHE A 320 -2.851 2.057 -2.065 1.00 72.32 N ATOM 347 CA PHE A 320 -1.441 1.924 -2.415 1.00 75.34 C ATOM 348 C PHE A 320 -1.145 0.528 -2.957 1.00 41.22 C ATOM 349 O PHE A 320 -1.997 -0.360 -2.916 1.00 42.05 O ATOM 350 CB PHE A 320 -0.562 2.207 -1.196 1.00 3.04 C ATOM 351 CG PHE A 320 -0.083 3.628 -1.119 1.00 44.14 C ATOM 352 CD1 PHE A 320 0.972 4.061 -1.907 1.00 73.21 C ATOM 353 CD2 PHE A 320 -0.687 4.532 -0.260 1.00 3.11 C ATOM 354 CE1 PHE A 320 1.415 5.368 -1.838 1.00 64.45 C ATOM 355 CE2 PHE A 320 -0.248 5.840 -0.187 1.00 55.52 C ATOM 356 CZ PHE A 320 0.804 6.259 -0.978 1.00 12.30 C ATOM 0 H PHE A 320 -3.231 1.270 -1.539 1.00 72.32 H new ATOM 0 HA PHE A 320 -1.215 2.653 -3.194 1.00 75.34 H new ATOM 0 HB2 PHE A 320 -1.123 1.972 -0.291 1.00 3.04 H new ATOM 0 HB3 PHE A 320 0.301 1.542 -1.218 1.00 3.04 H new ATOM 0 HD1 PHE A 320 1.453 3.369 -2.582 1.00 73.21 H new ATOM 0 HD2 PHE A 320 -1.511 4.210 0.360 1.00 3.11 H new ATOM 0 HE1 PHE A 320 2.239 5.693 -2.456 1.00 64.45 H new ATOM 0 HE2 PHE A 320 -0.727 6.534 0.488 1.00 55.52 H new ATOM 0 HZ PHE A 320 1.148 7.281 -0.924 1.00 12.30 H new ATOM 366 N PHE A 321 0.069 0.343 -3.464 1.00 21.21 N ATOM 367 CA PHE A 321 0.479 -0.944 -4.016 1.00 63.12 C ATOM 368 C PHE A 321 1.128 -1.814 -2.944 1.00 4.35 C ATOM 369 O PHE A 321 2.126 -1.427 -2.335 1.00 11.34 O ATOM 370 CB PHE A 321 1.451 -0.738 -5.179 1.00 41.44 C ATOM 371 CG PHE A 321 1.676 -1.975 -5.999 1.00 53.45 C ATOM 372 CD1 PHE A 321 0.678 -2.464 -6.827 1.00 75.20 C ATOM 373 CD2 PHE A 321 2.885 -2.649 -5.944 1.00 22.53 C ATOM 374 CE1 PHE A 321 0.882 -3.604 -7.582 1.00 43.53 C ATOM 375 CE2 PHE A 321 3.095 -3.789 -6.697 1.00 71.32 C ATOM 376 CZ PHE A 321 2.092 -4.266 -7.518 1.00 43.33 C ATOM 0 H PHE A 321 0.786 1.067 -3.504 1.00 21.21 H new ATOM 0 HA PHE A 321 -0.412 -1.454 -4.382 1.00 63.12 H new ATOM 0 HB2 PHE A 321 1.069 0.052 -5.825 1.00 41.44 H new ATOM 0 HB3 PHE A 321 2.407 -0.394 -4.786 1.00 41.44 H new ATOM 0 HD1 PHE A 321 -0.270 -1.949 -6.883 1.00 75.20 H new ATOM 0 HD2 PHE A 321 3.673 -2.279 -5.305 1.00 22.53 H new ATOM 0 HE1 PHE A 321 0.095 -3.977 -8.221 1.00 43.53 H new ATOM 0 HE2 PHE A 321 4.042 -4.306 -6.643 1.00 71.32 H new ATOM 0 HZ PHE A 321 2.254 -5.155 -8.109 1.00 43.33 H new ATOM 386 N HIS A 322 0.554 -2.991 -2.718 1.00 3.24 N ATOM 387 CA HIS A 322 1.076 -3.917 -1.720 1.00 24.34 C ATOM 388 C HIS A 322 2.182 -4.787 -2.311 1.00 11.15 C ATOM 389 O HIS A 322 2.260 -4.997 -3.521 1.00 13.10 O ATOM 390 CB HIS A 322 -0.047 -4.800 -1.175 1.00 21.10 C ATOM 391 CG HIS A 322 -0.703 -4.245 0.052 1.00 23.33 C ATOM 392 ND1 HIS A 322 -0.502 -4.767 1.313 1.00 12.44 N ATOM 393 CD2 HIS A 322 -1.558 -3.208 0.208 1.00 61.33 C ATOM 394 CE1 HIS A 322 -1.208 -4.076 2.191 1.00 50.53 C ATOM 395 NE2 HIS A 322 -1.857 -3.123 1.545 1.00 34.15 N ATOM 0 H HIS A 322 -0.273 -3.326 -3.213 1.00 3.24 H new ATOM 0 HA HIS A 322 1.496 -3.331 -0.902 1.00 24.34 H new ATOM 0 HB2 HIS A 322 -0.801 -4.935 -1.951 1.00 21.10 H new ATOM 0 HB3 HIS A 322 0.356 -5.787 -0.947 1.00 21.10 H new ATOM 0 HD1 HIS A 322 0.098 -5.562 1.533 1.00 12.44 H new ATOM 0 HD2 HIS A 322 -1.935 -2.566 -0.574 1.00 61.33 H new ATOM 0 HE1 HIS A 322 -1.248 -4.259 3.255 1.00 50.53 H new ATOM 404 N PRO A 323 3.059 -5.305 -1.438 1.00 10.25 N ATOM 405 CA PRO A 323 4.176 -6.160 -1.849 1.00 50.12 C ATOM 406 C PRO A 323 3.709 -7.525 -2.342 1.00 20.40 C ATOM 407 O PRO A 323 4.312 -8.110 -3.242 1.00 1.44 O ATOM 408 CB PRO A 323 5.002 -6.306 -0.570 1.00 31.32 C ATOM 409 CG PRO A 323 4.028 -6.093 0.537 1.00 72.20 C ATOM 410 CD PRO A 323 3.027 -5.097 0.020 1.00 1.41 C ATOM 0 HA PRO A 323 4.732 -5.732 -2.683 1.00 50.12 H new ATOM 0 HB2 PRO A 323 5.463 -7.292 -0.507 1.00 31.32 H new ATOM 0 HB3 PRO A 323 5.809 -5.574 -0.534 1.00 31.32 H new ATOM 0 HG2 PRO A 323 3.541 -7.028 0.814 1.00 72.20 H new ATOM 0 HG3 PRO A 323 4.528 -5.717 1.430 1.00 72.20 H new ATOM 0 HD2 PRO A 323 2.033 -5.277 0.430 1.00 1.41 H new ATOM 0 HD3 PRO A 323 3.302 -4.076 0.286 1.00 1.41 H new ATOM 418 N GLU A 324 2.632 -8.029 -1.745 1.00 43.32 N ATOM 419 CA GLU A 324 2.086 -9.326 -2.125 1.00 23.34 C ATOM 420 C GLU A 324 0.792 -9.162 -2.915 1.00 31.42 C ATOM 421 O GLU A 324 0.433 -10.018 -3.724 1.00 10.22 O ATOM 422 CB GLU A 324 1.833 -10.180 -0.881 1.00 33.51 C ATOM 423 CG GLU A 324 3.051 -10.330 0.014 1.00 25.53 C ATOM 424 CD GLU A 324 2.699 -10.827 1.403 1.00 51.14 C ATOM 425 OE1 GLU A 324 2.075 -11.904 1.506 1.00 21.41 O ATOM 426 OE2 GLU A 324 3.047 -10.140 2.386 1.00 54.34 O ATOM 0 H GLU A 324 2.122 -7.559 -0.997 1.00 43.32 H new ATOM 0 HA GLU A 324 2.816 -9.828 -2.760 1.00 23.34 H new ATOM 0 HB2 GLU A 324 1.022 -9.735 -0.304 1.00 33.51 H new ATOM 0 HB3 GLU A 324 1.498 -11.169 -1.192 1.00 33.51 H new ATOM 0 HG2 GLU A 324 3.753 -11.024 -0.448 1.00 25.53 H new ATOM 0 HG3 GLU A 324 3.558 -9.369 0.094 1.00 25.53 H new ATOM 434 N ARG A 325 0.094 -8.057 -2.674 1.00 63.42 N ATOM 435 CA ARG A 325 -1.162 -7.781 -3.361 1.00 5.11 C ATOM 436 C ARG A 325 -1.048 -6.523 -4.216 1.00 51.21 C ATOM 437 O ARG A 325 -0.181 -5.674 -4.005 1.00 12.34 O ATOM 438 CB ARG A 325 -2.297 -7.621 -2.349 1.00 3.52 C ATOM 439 CG ARG A 325 -2.891 -8.941 -1.885 1.00 70.12 C ATOM 440 CD ARG A 325 -3.621 -9.650 -3.016 1.00 14.42 C ATOM 441 NE ARG A 325 -4.265 -10.880 -2.563 1.00 53.14 N ATOM 442 CZ ARG A 325 -3.616 -12.022 -2.372 1.00 62.41 C ATOM 443 NH1 ARG A 325 -2.310 -12.091 -2.591 1.00 70.44 N ATOM 444 NH2 ARG A 325 -4.272 -13.100 -1.960 1.00 63.02 N ATOM 0 H ARG A 325 0.377 -7.338 -2.008 1.00 63.42 H new ATOM 0 HA ARG A 325 -1.383 -8.625 -4.014 1.00 5.11 H new ATOM 0 HB2 ARG A 325 -1.925 -7.075 -1.482 1.00 3.52 H new ATOM 0 HB3 ARG A 325 -3.086 -7.014 -2.793 1.00 3.52 H new ATOM 0 HG2 ARG A 325 -2.098 -9.584 -1.502 1.00 70.12 H new ATOM 0 HG3 ARG A 325 -3.581 -8.761 -1.061 1.00 70.12 H new ATOM 0 HD2 ARG A 325 -4.371 -8.982 -3.439 1.00 14.42 H new ATOM 0 HD3 ARG A 325 -2.916 -9.882 -3.814 1.00 14.42 H new ATOM 0 HE ARG A 325 -5.269 -10.860 -2.383 1.00 53.14 H new ATOM 0 HH11 ARG A 325 -1.802 -11.265 -2.907 1.00 70.44 H new ATOM 0 HH12 ARG A 325 -1.814 -12.970 -2.443 1.00 70.44 H new ATOM 0 HH21 ARG A 325 -5.277 -13.052 -1.790 1.00 63.02 H new ATOM 0 HH22 ARG A 325 -3.772 -13.977 -1.814 1.00 63.02 H new ATOM 458 N PRO A 326 -1.942 -6.397 -5.208 1.00 72.22 N ATOM 459 CA PRO A 326 -1.963 -5.247 -6.116 1.00 31.14 C ATOM 460 C PRO A 326 -2.411 -3.966 -5.418 1.00 70.35 C ATOM 461 O PRO A 326 -2.539 -3.927 -4.194 1.00 43.35 O ATOM 462 CB PRO A 326 -2.979 -5.657 -7.185 1.00 45.34 C ATOM 463 CG PRO A 326 -3.870 -6.637 -6.505 1.00 21.32 C ATOM 464 CD PRO A 326 -3.003 -7.371 -5.519 1.00 51.30 C ATOM 0 HA PRO A 326 -0.973 -5.023 -6.514 1.00 31.14 H new ATOM 0 HB2 PRO A 326 -3.541 -4.796 -7.548 1.00 45.34 H new ATOM 0 HB3 PRO A 326 -2.486 -6.103 -8.049 1.00 45.34 H new ATOM 0 HG2 PRO A 326 -4.693 -6.131 -6.000 1.00 21.32 H new ATOM 0 HG3 PRO A 326 -4.313 -7.326 -7.224 1.00 21.32 H new ATOM 0 HD2 PRO A 326 -3.561 -7.656 -4.627 1.00 51.30 H new ATOM 0 HD3 PRO A 326 -2.595 -8.287 -5.946 1.00 51.30 H new ATOM 472 N SER A 327 -2.647 -2.921 -6.205 1.00 74.12 N ATOM 473 CA SER A 327 -3.079 -1.639 -5.662 1.00 5.23 C ATOM 474 C SER A 327 -4.286 -1.813 -4.746 1.00 60.44 C ATOM 475 O SER A 327 -4.682 -0.858 -4.080 1.00 44.11 O ATOM 476 CB SER A 327 -3.420 -0.670 -6.796 1.00 44.03 C ATOM 477 OG SER A 327 -3.542 0.657 -6.314 1.00 61.32 O ATOM 0 H SER A 327 -2.546 -2.937 -7.220 1.00 74.12 H new ATOM 0 HA SER A 327 -2.258 -1.227 -5.075 1.00 5.23 H new ATOM 0 HB2 SER A 327 -2.644 -0.713 -7.560 1.00 44.03 H new ATOM 0 HB3 SER A 327 -4.353 -0.975 -7.271 1.00 44.03 H new ATOM 0 HG SER A 327 -3.982 0.648 -5.438 1.00 61.32 H new TER 483 SER A 327 HETATM 484 ZN ZN A 400 -1.660 -1.323 2.616 1.00 74.24 ZN