USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, 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 Single : A 299 SER OG : rot 18:sc= 0.492 USER MOD Single : A 301 HIS : no HD1:sc= -0.126 X(o=-0.13,f=0) USER MOD Single : A 303 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 304 GLN : amide:sc= -2.3 X(o=-2.3,f=-2.8) USER MOD Single : A 308 TYR OH : rot 180:sc= 0 USER MOD Single : A 310 LYS NZ :NH3+ 156:sc= -0.117 (180deg=-0.935) 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 Single : A 322 HIS : no HE2:sc= -5.25 K(o=-5.3,f=-8.7!) USER MOD Single : A 327 SER OG : rot 180:sc= 0.001 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 299 8.072 13.225 -2.705 1.00 30.55 N ATOM 2 CA SER A 299 7.563 12.033 -2.034 1.00 4.11 C ATOM 3 C SER A 299 7.440 10.870 -3.012 1.00 61.00 C ATOM 4 O SER A 299 7.545 11.051 -4.224 1.00 50.15 O ATOM 5 CB SER A 299 6.204 12.323 -1.395 1.00 1.41 C ATOM 6 OG SER A 299 6.145 13.651 -0.903 1.00 3.03 O ATOM 0 HA SER A 299 8.271 11.755 -1.254 1.00 4.11 H new ATOM 0 HB2 SER A 299 5.413 12.168 -2.129 1.00 1.41 H new ATOM 0 HB3 SER A 299 6.025 11.622 -0.580 1.00 1.41 H new ATOM 0 HG SER A 299 6.857 14.184 -1.315 1.00 3.03 H new ATOM 12 N GLU A 300 7.218 9.674 -2.475 1.00 14.52 N ATOM 13 CA GLU A 300 7.080 8.480 -3.300 1.00 42.15 C ATOM 14 C GLU A 300 5.612 8.100 -3.468 1.00 23.40 C ATOM 15 O GLU A 300 5.200 6.997 -3.108 1.00 1.04 O ATOM 16 CB GLU A 300 7.854 7.313 -2.682 1.00 14.43 C ATOM 17 CG GLU A 300 9.346 7.572 -2.555 1.00 31.55 C ATOM 18 CD GLU A 300 9.688 8.441 -1.361 1.00 52.44 C ATOM 19 OE1 GLU A 300 8.952 8.382 -0.354 1.00 32.41 O ATOM 20 OE2 GLU A 300 10.691 9.181 -1.433 1.00 61.43 O ATOM 0 H GLU A 300 7.130 9.507 -1.473 1.00 14.52 H new ATOM 0 HA GLU A 300 7.494 8.700 -4.284 1.00 42.15 H new ATOM 0 HB2 GLU A 300 7.445 7.099 -1.694 1.00 14.43 H new ATOM 0 HB3 GLU A 300 7.699 6.422 -3.291 1.00 14.43 H new ATOM 0 HG2 GLU A 300 9.870 6.620 -2.469 1.00 31.55 H new ATOM 0 HG3 GLU A 300 9.706 8.053 -3.465 1.00 31.55 H new ATOM 28 N HIS A 301 4.828 9.021 -4.018 1.00 32.41 N ATOM 29 CA HIS A 301 3.405 8.783 -4.234 1.00 13.35 C ATOM 30 C HIS A 301 3.182 7.482 -4.998 1.00 54.33 C ATOM 31 O HIS A 301 2.340 6.666 -4.622 1.00 63.32 O ATOM 32 CB HIS A 301 2.781 9.952 -4.998 1.00 20.41 C ATOM 33 CG HIS A 301 2.420 11.114 -4.126 1.00 0.24 C ATOM 34 ND1 HIS A 301 1.507 12.078 -4.496 1.00 10.42 N ATOM 35 CD2 HIS A 301 2.855 11.463 -2.892 1.00 75.52 C ATOM 36 CE1 HIS A 301 1.397 12.971 -3.528 1.00 52.31 C ATOM 37 NE2 HIS A 301 2.204 12.621 -2.544 1.00 11.14 N ATOM 0 H HIS A 301 5.153 9.939 -4.322 1.00 32.41 H new ATOM 0 HA HIS A 301 2.924 8.698 -3.260 1.00 13.35 H new ATOM 0 HB2 HIS A 301 3.479 10.287 -5.765 1.00 20.41 H new ATOM 0 HB3 HIS A 301 1.886 9.602 -5.512 1.00 20.41 H new ATOM 0 HD2 HIS A 301 3.579 10.930 -2.293 1.00 75.52 H new ATOM 0 HE1 HIS A 301 0.756 13.840 -3.540 1.00 52.31 H new ATOM 0 HE2 HIS A 301 2.325 13.128 -1.667 1.00 11.14 H new ATOM 46 N ARG A 302 3.939 7.296 -6.075 1.00 13.01 N ATOM 47 CA ARG A 302 3.822 6.096 -6.893 1.00 24.20 C ATOM 48 C ARG A 302 5.197 5.503 -7.188 1.00 72.41 C ATOM 49 O ARG A 302 5.402 4.867 -8.222 1.00 3.20 O ATOM 50 CB ARG A 302 3.101 6.415 -8.205 1.00 10.25 C ATOM 51 CG ARG A 302 3.732 7.556 -8.984 1.00 11.35 C ATOM 52 CD ARG A 302 4.393 7.061 -10.261 1.00 41.21 C ATOM 53 NE ARG A 302 3.447 6.370 -11.134 1.00 1.34 N ATOM 54 CZ ARG A 302 3.814 5.537 -12.101 1.00 31.22 C ATOM 55 NH1 ARG A 302 5.099 5.291 -12.317 1.00 44.14 N ATOM 56 NH2 ARG A 302 2.895 4.946 -12.853 1.00 71.33 N ATOM 0 H ARG A 302 4.640 7.962 -6.401 1.00 13.01 H new ATOM 0 HA ARG A 302 3.240 5.362 -6.335 1.00 24.20 H new ATOM 0 HB2 ARG A 302 3.090 5.522 -8.830 1.00 10.25 H new ATOM 0 HB3 ARG A 302 2.063 6.665 -7.988 1.00 10.25 H new ATOM 0 HG2 ARG A 302 2.970 8.295 -9.231 1.00 11.35 H new ATOM 0 HG3 ARG A 302 4.472 8.058 -8.361 1.00 11.35 H new ATOM 0 HD2 ARG A 302 4.829 7.906 -10.795 1.00 41.21 H new ATOM 0 HD3 ARG A 302 5.212 6.387 -10.008 1.00 41.21 H new ATOM 0 HE ARG A 302 2.451 6.536 -10.993 1.00 1.34 H new ATOM 0 HH11 ARG A 302 5.809 5.742 -11.740 1.00 44.14 H new ATOM 0 HH12 ARG A 302 5.378 4.651 -13.060 1.00 44.14 H new ATOM 0 HH21 ARG A 302 1.905 5.131 -12.689 1.00 71.33 H new ATOM 0 HH22 ARG A 302 3.178 4.306 -13.595 1.00 71.33 H new ATOM 70 N LYS A 303 6.135 5.713 -6.271 1.00 32.14 N ATOM 71 CA LYS A 303 7.491 5.200 -6.430 1.00 32.00 C ATOM 72 C LYS A 303 7.769 4.081 -5.432 1.00 61.41 C ATOM 73 O LYS A 303 8.500 3.138 -5.732 1.00 0.25 O ATOM 74 CB LYS A 303 8.510 6.327 -6.248 1.00 32.51 C ATOM 75 CG LYS A 303 8.302 7.495 -7.196 1.00 34.51 C ATOM 76 CD LYS A 303 9.187 7.379 -8.425 1.00 43.45 C ATOM 77 CE LYS A 303 9.063 8.605 -9.319 1.00 33.45 C ATOM 78 NZ LYS A 303 9.585 8.347 -10.689 1.00 64.21 N ATOM 0 H LYS A 303 5.981 6.236 -5.409 1.00 32.14 H new ATOM 0 HA LYS A 303 7.584 4.795 -7.438 1.00 32.00 H new ATOM 0 HB2 LYS A 303 8.458 6.690 -5.221 1.00 32.51 H new ATOM 0 HB3 LYS A 303 9.513 5.926 -6.394 1.00 32.51 H new ATOM 0 HG2 LYS A 303 7.257 7.535 -7.502 1.00 34.51 H new ATOM 0 HG3 LYS A 303 8.518 8.429 -6.677 1.00 34.51 H new ATOM 0 HD2 LYS A 303 10.225 7.256 -8.117 1.00 43.45 H new ATOM 0 HD3 LYS A 303 8.914 6.487 -8.989 1.00 43.45 H new ATOM 0 HE2 LYS A 303 8.017 8.906 -9.380 1.00 33.45 H new ATOM 0 HE3 LYS A 303 9.609 9.436 -8.873 1.00 33.45 H new ATOM 0 HZ1 LYS A 303 9.483 9.206 -11.267 1.00 64.21 H new ATOM 0 HZ2 LYS A 303 10.590 8.084 -10.634 1.00 64.21 H new ATOM 0 HZ3 LYS A 303 9.048 7.571 -11.125 1.00 64.21 H new ATOM 92 N GLN A 304 7.181 4.192 -4.245 1.00 53.22 N ATOM 93 CA GLN A 304 7.366 3.189 -3.204 1.00 21.02 C ATOM 94 C GLN A 304 6.054 2.472 -2.899 1.00 1.40 C ATOM 95 O GLN A 304 4.966 2.959 -3.207 1.00 63.22 O ATOM 96 CB GLN A 304 7.913 3.839 -1.932 1.00 51.21 C ATOM 97 CG GLN A 304 9.431 3.926 -1.897 1.00 54.05 C ATOM 98 CD GLN A 304 10.096 2.571 -2.031 1.00 51.22 C ATOM 99 OE1 GLN A 304 10.329 2.088 -3.139 1.00 71.23 O ATOM 100 NE2 GLN A 304 10.407 1.950 -0.900 1.00 12.01 N ATOM 0 H GLN A 304 6.572 4.967 -3.981 1.00 53.22 H new ATOM 0 HA GLN A 304 8.085 2.454 -3.566 1.00 21.02 H new ATOM 0 HB2 GLN A 304 7.498 4.843 -1.839 1.00 51.21 H new ATOM 0 HB3 GLN A 304 7.570 3.271 -1.067 1.00 51.21 H new ATOM 0 HG2 GLN A 304 9.773 4.575 -2.703 1.00 54.05 H new ATOM 0 HG3 GLN A 304 9.743 4.389 -0.961 1.00 54.05 H new ATOM 0 HE21 GLN A 304 10.196 2.387 -0.003 1.00 12.01 H new ATOM 0 HE22 GLN A 304 10.858 1.035 -0.928 1.00 12.01 H new ATOM 109 N PRO A 305 6.157 1.287 -2.280 1.00 25.33 N ATOM 110 CA PRO A 305 4.990 0.478 -1.919 1.00 51.11 C ATOM 111 C PRO A 305 4.174 1.106 -0.794 1.00 32.12 C ATOM 112 O PRO A 305 4.460 2.220 -0.354 1.00 31.45 O ATOM 113 CB PRO A 305 5.603 -0.846 -1.460 1.00 64.41 C ATOM 114 CG PRO A 305 6.976 -0.489 -1.003 1.00 71.53 C ATOM 115 CD PRO A 305 7.423 0.646 -1.882 1.00 75.31 C ATOM 0 HA PRO A 305 4.294 0.375 -2.751 1.00 51.11 H new ATOM 0 HB2 PRO A 305 5.021 -1.293 -0.654 1.00 64.41 H new ATOM 0 HB3 PRO A 305 5.632 -1.572 -2.273 1.00 64.41 H new ATOM 0 HG2 PRO A 305 6.973 -0.193 0.046 1.00 71.53 H new ATOM 0 HG3 PRO A 305 7.651 -1.341 -1.092 1.00 71.53 H new ATOM 0 HD2 PRO A 305 8.073 1.338 -1.346 1.00 75.31 H new ATOM 0 HD3 PRO A 305 7.982 0.289 -2.747 1.00 75.31 H new ATOM 123 N CYS A 306 3.158 0.384 -0.333 1.00 42.22 N ATOM 124 CA CYS A 306 2.300 0.871 0.741 1.00 70.51 C ATOM 125 C CYS A 306 3.132 1.327 1.937 1.00 53.23 C ATOM 126 O CYS A 306 4.280 0.923 2.115 1.00 3.55 O ATOM 127 CB CYS A 306 1.322 -0.223 1.175 1.00 32.32 C ATOM 128 SG CYS A 306 -0.421 0.142 0.787 1.00 64.34 S ATOM 0 H CYS A 306 2.909 -0.540 -0.686 1.00 42.22 H new ATOM 0 HA CYS A 306 1.737 1.725 0.365 1.00 70.51 H new ATOM 0 HB2 CYS A 306 1.602 -1.159 0.692 1.00 32.32 H new ATOM 0 HB3 CYS A 306 1.419 -0.377 2.250 1.00 32.32 H new ATOM 133 N PRO A 307 2.537 2.190 2.775 1.00 43.33 N ATOM 134 CA PRO A 307 3.204 2.721 3.967 1.00 23.54 C ATOM 135 C PRO A 307 3.400 1.657 5.043 1.00 13.43 C ATOM 136 O PRO A 307 4.384 1.682 5.783 1.00 71.31 O ATOM 137 CB PRO A 307 2.243 3.806 4.458 1.00 2.51 C ATOM 138 CG PRO A 307 0.910 3.395 3.937 1.00 13.34 C ATOM 139 CD PRO A 307 1.169 2.713 2.623 1.00 43.11 C ATOM 0 HA PRO A 307 4.206 3.089 3.744 1.00 23.54 H new ATOM 0 HB2 PRO A 307 2.240 3.870 5.546 1.00 2.51 H new ATOM 0 HB3 PRO A 307 2.529 4.788 4.082 1.00 2.51 H new ATOM 0 HG2 PRO A 307 0.410 2.722 4.634 1.00 13.34 H new ATOM 0 HG3 PRO A 307 0.259 4.260 3.806 1.00 13.34 H new ATOM 0 HD2 PRO A 307 0.452 1.914 2.437 1.00 43.11 H new ATOM 0 HD3 PRO A 307 1.095 3.409 1.787 1.00 43.11 H new ATOM 147 N TYR A 308 2.456 0.725 5.126 1.00 31.02 N ATOM 148 CA TYR A 308 2.524 -0.345 6.113 1.00 73.44 C ATOM 149 C TYR A 308 2.571 -1.710 5.433 1.00 31.44 C ATOM 150 O TYR A 308 3.353 -2.580 5.815 1.00 24.31 O ATOM 151 CB TYR A 308 1.322 -0.274 7.056 1.00 10.24 C ATOM 152 CG TYR A 308 1.421 0.835 8.080 1.00 21.42 C ATOM 153 CD1 TYR A 308 2.551 0.970 8.879 1.00 51.23 C ATOM 154 CD2 TYR A 308 0.386 1.745 8.250 1.00 72.14 C ATOM 155 CE1 TYR A 308 2.645 1.981 9.815 1.00 41.11 C ATOM 156 CE2 TYR A 308 0.473 2.759 9.183 1.00 13.42 C ATOM 157 CZ TYR A 308 1.604 2.874 9.964 1.00 22.21 C ATOM 158 OH TYR A 308 1.693 3.882 10.895 1.00 1.23 O ATOM 0 H TYR A 308 1.635 0.690 4.521 1.00 31.02 H new ATOM 0 HA TYR A 308 3.439 -0.215 6.691 1.00 73.44 H new ATOM 0 HB2 TYR A 308 0.416 -0.133 6.467 1.00 10.24 H new ATOM 0 HB3 TYR A 308 1.220 -1.228 7.574 1.00 10.24 H new ATOM 0 HD1 TYR A 308 3.368 0.273 8.766 1.00 51.23 H new ATOM 0 HD2 TYR A 308 -0.502 1.658 7.642 1.00 72.14 H new ATOM 0 HE1 TYR A 308 3.530 2.072 10.428 1.00 41.11 H new ATOM 0 HE2 TYR A 308 -0.341 3.459 9.301 1.00 13.42 H new ATOM 0 HH TYR A 308 0.876 4.423 10.871 1.00 1.23 H new ATOM 168 N GLY A 309 1.727 -1.891 4.422 1.00 14.44 N ATOM 169 CA GLY A 309 1.687 -3.151 3.704 1.00 12.32 C ATOM 170 C GLY A 309 1.094 -4.273 4.533 1.00 13.21 C ATOM 171 O GLY A 309 -0.116 -4.315 4.760 1.00 74.14 O ATOM 0 H GLY A 309 1.070 -1.187 4.087 1.00 14.44 H new ATOM 0 HA2 GLY A 309 1.101 -3.028 2.793 1.00 12.32 H new ATOM 0 HA3 GLY A 309 2.697 -3.424 3.399 1.00 12.32 H new ATOM 175 N LYS A 310 1.946 -5.185 4.987 1.00 33.32 N ATOM 176 CA LYS A 310 1.500 -6.313 5.796 1.00 21.43 C ATOM 177 C LYS A 310 0.854 -5.832 7.091 1.00 32.50 C ATOM 178 O LYS A 310 -0.099 -6.438 7.584 1.00 24.01 O ATOM 179 CB LYS A 310 2.678 -7.237 6.114 1.00 3.41 C ATOM 180 CG LYS A 310 3.895 -6.506 6.655 1.00 63.25 C ATOM 181 CD LYS A 310 4.913 -7.472 7.239 1.00 73.33 C ATOM 182 CE LYS A 310 4.693 -7.678 8.730 1.00 41.34 C ATOM 183 NZ LYS A 310 3.639 -8.694 8.999 1.00 32.42 N ATOM 0 H LYS A 310 2.950 -5.165 4.808 1.00 33.32 H new ATOM 0 HA LYS A 310 0.756 -6.867 5.223 1.00 21.43 H new ATOM 0 HB2 LYS A 310 2.358 -7.982 6.843 1.00 3.41 H new ATOM 0 HB3 LYS A 310 2.961 -7.776 5.210 1.00 3.41 H new ATOM 0 HG2 LYS A 310 4.358 -5.928 5.856 1.00 63.25 H new ATOM 0 HG3 LYS A 310 3.583 -5.797 7.422 1.00 63.25 H new ATOM 0 HD2 LYS A 310 4.844 -8.430 6.724 1.00 73.33 H new ATOM 0 HD3 LYS A 310 5.919 -7.090 7.068 1.00 73.33 H new ATOM 0 HE2 LYS A 310 5.627 -7.992 9.195 1.00 41.34 H new ATOM 0 HE3 LYS A 310 4.411 -6.731 9.190 1.00 41.34 H new ATOM 0 HZ1 LYS A 310 3.785 -9.104 9.944 1.00 32.42 H new ATOM 0 HZ2 LYS A 310 2.703 -8.242 8.958 1.00 32.42 H new ATOM 0 HZ3 LYS A 310 3.692 -9.447 8.283 1.00 32.42 H new ATOM 197 N LYS A 311 1.376 -4.741 7.638 1.00 0.52 N ATOM 198 CA LYS A 311 0.848 -4.175 8.875 1.00 65.13 C ATOM 199 C LYS A 311 -0.342 -3.265 8.592 1.00 14.00 C ATOM 200 O LYS A 311 -1.091 -2.907 9.501 1.00 10.44 O ATOM 201 CB LYS A 311 1.940 -3.393 9.608 1.00 52.41 C ATOM 202 CG LYS A 311 3.088 -4.260 10.095 1.00 73.23 C ATOM 203 CD LYS A 311 4.228 -3.419 10.645 1.00 74.01 C ATOM 204 CE LYS A 311 5.441 -4.274 10.979 1.00 55.03 C ATOM 205 NZ LYS A 311 6.697 -3.476 10.983 1.00 3.13 N ATOM 0 H LYS A 311 2.166 -4.229 7.244 1.00 0.52 H new ATOM 0 HA LYS A 311 0.511 -4.997 9.507 1.00 65.13 H new ATOM 0 HB2 LYS A 311 2.333 -2.625 8.943 1.00 52.41 H new ATOM 0 HB3 LYS A 311 1.497 -2.879 10.461 1.00 52.41 H new ATOM 0 HG2 LYS A 311 2.729 -4.939 10.869 1.00 73.23 H new ATOM 0 HG3 LYS A 311 3.453 -4.877 9.274 1.00 73.23 H new ATOM 0 HD2 LYS A 311 4.507 -2.660 9.914 1.00 74.01 H new ATOM 0 HD3 LYS A 311 3.895 -2.893 11.540 1.00 74.01 H new ATOM 0 HE2 LYS A 311 5.301 -4.737 11.956 1.00 55.03 H new ATOM 0 HE3 LYS A 311 5.527 -5.082 10.253 1.00 55.03 H new ATOM 0 HZ1 LYS A 311 7.500 -4.094 11.215 1.00 3.13 H new ATOM 0 HZ2 LYS A 311 6.844 -3.055 10.043 1.00 3.13 H new ATOM 0 HZ3 LYS A 311 6.626 -2.720 11.694 1.00 3.13 H new ATOM 219 N CYS A 312 -0.512 -2.897 7.327 1.00 54.31 N ATOM 220 CA CYS A 312 -1.614 -2.029 6.925 1.00 64.04 C ATOM 221 C CYS A 312 -2.946 -2.569 7.436 1.00 4.03 C ATOM 222 O CYS A 312 -3.085 -3.763 7.703 1.00 24.42 O ATOM 223 CB CYS A 312 -1.656 -1.897 5.401 1.00 63.22 C ATOM 224 SG CYS A 312 -2.491 -0.392 4.808 1.00 12.33 S ATOM 0 H CYS A 312 0.098 -3.186 6.562 1.00 54.31 H new ATOM 0 HA CYS A 312 -1.448 -1.045 7.364 1.00 64.04 H new ATOM 0 HB2 CYS A 312 -0.636 -1.908 5.018 1.00 63.22 H new ATOM 0 HB3 CYS A 312 -2.162 -2.768 4.985 1.00 63.22 H new ATOM 229 N THR A 313 -3.925 -1.680 7.572 1.00 53.32 N ATOM 230 CA THR A 313 -5.246 -2.064 8.053 1.00 74.53 C ATOM 231 C THR A 313 -6.194 -2.342 6.891 1.00 20.24 C ATOM 232 O THR A 313 -6.979 -3.289 6.932 1.00 74.34 O ATOM 233 CB THR A 313 -5.858 -0.973 8.950 1.00 12.15 C ATOM 234 OG1 THR A 313 -5.806 0.294 8.285 1.00 13.20 O ATOM 235 CG2 THR A 313 -5.117 -0.885 10.277 1.00 54.25 C ATOM 0 H THR A 313 -3.827 -0.688 7.355 1.00 53.32 H new ATOM 0 HA THR A 313 -5.116 -2.974 8.639 1.00 74.53 H new ATOM 0 HB THR A 313 -6.897 -1.237 9.148 1.00 12.15 H new ATOM 0 HG1 THR A 313 -6.199 0.982 8.861 1.00 13.20 H new ATOM 0 HG21 THR A 313 -5.567 -0.107 10.894 1.00 54.25 H new ATOM 0 HG22 THR A 313 -5.182 -1.842 10.794 1.00 54.25 H new ATOM 0 HG23 THR A 313 -4.070 -0.642 10.094 1.00 54.25 H new ATOM 243 N TYR A 314 -6.116 -1.511 5.859 1.00 43.05 N ATOM 244 CA TYR A 314 -6.968 -1.666 4.685 1.00 23.15 C ATOM 245 C TYR A 314 -6.616 -2.937 3.921 1.00 73.44 C ATOM 246 O TYR A 314 -7.462 -3.809 3.718 1.00 4.54 O ATOM 247 CB TYR A 314 -6.833 -0.450 3.767 1.00 71.43 C ATOM 248 CG TYR A 314 -7.407 0.819 4.355 1.00 44.54 C ATOM 249 CD1 TYR A 314 -8.719 0.868 4.807 1.00 41.40 C ATOM 250 CD2 TYR A 314 -6.635 1.971 4.457 1.00 64.02 C ATOM 251 CE1 TYR A 314 -9.246 2.026 5.344 1.00 14.44 C ATOM 252 CE2 TYR A 314 -7.153 3.133 4.994 1.00 14.00 C ATOM 253 CZ TYR A 314 -8.461 3.155 5.436 1.00 4.42 C ATOM 254 OH TYR A 314 -8.981 4.312 5.970 1.00 54.44 O ATOM 0 H TYR A 314 -5.471 -0.722 5.811 1.00 43.05 H new ATOM 0 HA TYR A 314 -8.001 -1.743 5.024 1.00 23.15 H new ATOM 0 HB2 TYR A 314 -5.779 -0.291 3.541 1.00 71.43 H new ATOM 0 HB3 TYR A 314 -7.333 -0.661 2.822 1.00 71.43 H new ATOM 0 HD1 TYR A 314 -9.338 -0.014 4.737 1.00 41.40 H new ATOM 0 HD2 TYR A 314 -5.612 1.957 4.110 1.00 64.02 H new ATOM 0 HE1 TYR A 314 -10.269 2.047 5.690 1.00 14.44 H new ATOM 0 HE2 TYR A 314 -6.539 4.019 5.068 1.00 14.00 H new ATOM 0 HH TYR A 314 -8.296 5.013 5.963 1.00 54.44 H new ATOM 264 N GLY A 315 -5.359 -3.037 3.497 1.00 75.34 N ATOM 265 CA GLY A 315 -4.916 -4.205 2.759 1.00 61.11 C ATOM 266 C GLY A 315 -5.392 -4.197 1.320 1.00 44.05 C ATOM 267 O GLY A 315 -4.587 -4.081 0.394 1.00 32.02 O ATOM 0 H GLY A 315 -4.640 -2.330 3.652 1.00 75.34 H new ATOM 0 HA2 GLY A 315 -3.827 -4.251 2.778 1.00 61.11 H new ATOM 0 HA3 GLY A 315 -5.282 -5.104 3.254 1.00 61.11 H new ATOM 271 N ILE A 316 -6.701 -4.322 1.130 1.00 22.14 N ATOM 272 CA ILE A 316 -7.281 -4.329 -0.207 1.00 34.12 C ATOM 273 C ILE A 316 -7.815 -2.951 -0.581 1.00 74.24 C ATOM 274 O ILE A 316 -7.911 -2.608 -1.760 1.00 64.43 O ATOM 275 CB ILE A 316 -8.421 -5.358 -0.320 1.00 70.41 C ATOM 276 CG1 ILE A 316 -7.943 -6.735 0.145 1.00 70.14 C ATOM 277 CG2 ILE A 316 -8.934 -5.425 -1.750 1.00 55.25 C ATOM 278 CD1 ILE A 316 -9.050 -7.763 0.228 1.00 41.24 C ATOM 0 H ILE A 316 -7.380 -4.420 1.885 1.00 22.14 H new ATOM 0 HA ILE A 316 -6.483 -4.606 -0.896 1.00 34.12 H new ATOM 0 HB ILE A 316 -9.241 -5.042 0.325 1.00 70.41 H new ATOM 0 HG12 ILE A 316 -7.175 -7.094 -0.540 1.00 70.14 H new ATOM 0 HG13 ILE A 316 -7.475 -6.637 1.125 1.00 70.14 H new ATOM 0 HG21 ILE A 316 -9.739 -6.157 -1.814 1.00 55.25 H new ATOM 0 HG22 ILE A 316 -9.309 -4.446 -2.048 1.00 55.25 H new ATOM 0 HG23 ILE A 316 -8.122 -5.721 -2.414 1.00 55.25 H new ATOM 0 HD11 ILE A 316 -8.638 -8.715 0.564 1.00 41.24 H new ATOM 0 HD12 ILE A 316 -9.808 -7.425 0.935 1.00 41.24 H new ATOM 0 HD13 ILE A 316 -9.503 -7.890 -0.755 1.00 41.24 H new ATOM 290 N LYS A 317 -8.162 -2.163 0.430 1.00 14.32 N ATOM 291 CA LYS A 317 -8.685 -0.819 0.209 1.00 22.11 C ATOM 292 C LYS A 317 -7.551 0.196 0.104 1.00 25.14 C ATOM 293 O LYS A 317 -7.724 1.280 -0.452 1.00 71.43 O ATOM 294 CB LYS A 317 -9.632 -0.425 1.345 1.00 71.33 C ATOM 295 CG LYS A 317 -10.369 -1.602 1.959 1.00 60.45 C ATOM 296 CD LYS A 317 -11.753 -1.203 2.443 1.00 61.51 C ATOM 297 CE LYS A 317 -12.251 -2.137 3.536 1.00 74.15 C ATOM 298 NZ LYS A 317 -12.881 -3.363 2.972 1.00 12.23 N ATOM 0 H LYS A 317 -8.091 -2.431 1.412 1.00 14.32 H new ATOM 0 HA LYS A 317 -9.236 -0.821 -0.732 1.00 22.11 H new ATOM 0 HB2 LYS A 317 -9.061 0.081 2.123 1.00 71.33 H new ATOM 0 HB3 LYS A 317 -10.361 0.292 0.967 1.00 71.33 H new ATOM 0 HG2 LYS A 317 -10.456 -2.401 1.223 1.00 60.45 H new ATOM 0 HG3 LYS A 317 -9.791 -1.999 2.794 1.00 60.45 H new ATOM 0 HD2 LYS A 317 -11.727 -0.181 2.820 1.00 61.51 H new ATOM 0 HD3 LYS A 317 -12.451 -1.216 1.606 1.00 61.51 H new ATOM 0 HE2 LYS A 317 -11.418 -2.420 4.180 1.00 74.15 H new ATOM 0 HE3 LYS A 317 -12.973 -1.612 4.161 1.00 74.15 H new ATOM 0 HZ1 LYS A 317 -13.207 -3.974 3.748 1.00 12.23 H new ATOM 0 HZ2 LYS A 317 -13.691 -3.095 2.378 1.00 12.23 H new ATOM 0 HZ3 LYS A 317 -12.185 -3.878 2.396 1.00 12.23 H new ATOM 312 N CYS A 318 -6.390 -0.164 0.641 1.00 24.53 N ATOM 313 CA CYS A 318 -5.226 0.713 0.607 1.00 13.32 C ATOM 314 C CYS A 318 -4.955 1.203 -0.813 1.00 23.43 C ATOM 315 O CYS A 318 -4.569 0.425 -1.685 1.00 61.02 O ATOM 316 CB CYS A 318 -3.996 -0.015 1.151 1.00 44.33 C ATOM 317 SG CYS A 318 -2.523 1.043 1.328 1.00 10.40 S ATOM 0 H CYS A 318 -6.230 -1.058 1.105 1.00 24.53 H new ATOM 0 HA CYS A 318 -5.436 1.578 1.237 1.00 13.32 H new ATOM 0 HB2 CYS A 318 -4.241 -0.444 2.123 1.00 44.33 H new ATOM 0 HB3 CYS A 318 -3.756 -0.846 0.488 1.00 44.33 H new ATOM 322 N ARG A 319 -5.160 2.497 -1.036 1.00 31.31 N ATOM 323 CA ARG A 319 -4.938 3.089 -2.349 1.00 54.54 C ATOM 324 C ARG A 319 -3.545 2.752 -2.871 1.00 62.20 C ATOM 325 O ARG A 319 -3.368 2.452 -4.051 1.00 74.33 O ATOM 326 CB ARG A 319 -5.116 4.608 -2.283 1.00 25.34 C ATOM 327 CG ARG A 319 -6.568 5.049 -2.222 1.00 1.42 C ATOM 328 CD ARG A 319 -6.690 6.565 -2.195 1.00 44.35 C ATOM 329 NE ARG A 319 -6.421 7.159 -3.503 1.00 25.34 N ATOM 330 CZ ARG A 319 -6.682 8.426 -3.802 1.00 13.12 C ATOM 331 NH1 ARG A 319 -7.216 9.229 -2.892 1.00 1.14 N ATOM 332 NH2 ARG A 319 -6.409 8.893 -5.014 1.00 20.34 N ATOM 0 H ARG A 319 -5.479 3.155 -0.325 1.00 31.31 H new ATOM 0 HA ARG A 319 -5.674 2.672 -3.036 1.00 54.54 H new ATOM 0 HB2 ARG A 319 -4.592 4.989 -1.406 1.00 25.34 H new ATOM 0 HB3 ARG A 319 -4.645 5.059 -3.156 1.00 25.34 H new ATOM 0 HG2 ARG A 319 -7.105 4.655 -3.085 1.00 1.42 H new ATOM 0 HG3 ARG A 319 -7.040 4.629 -1.334 1.00 1.42 H new ATOM 0 HD2 ARG A 319 -7.693 6.842 -1.870 1.00 44.35 H new ATOM 0 HD3 ARG A 319 -5.994 6.972 -1.462 1.00 44.35 H new ATOM 0 HE ARG A 319 -6.010 6.568 -4.226 1.00 25.34 H new ATOM 0 HH11 ARG A 319 -7.427 8.874 -1.959 1.00 1.14 H new ATOM 0 HH12 ARG A 319 -7.415 10.202 -3.124 1.00 1.14 H new ATOM 0 HH21 ARG A 319 -5.998 8.278 -5.717 1.00 20.34 H new ATOM 0 HH22 ARG A 319 -6.610 9.867 -5.243 1.00 20.34 H new ATOM 346 N PHE A 320 -2.558 2.802 -1.983 1.00 12.25 N ATOM 347 CA PHE A 320 -1.179 2.503 -2.353 1.00 55.33 C ATOM 348 C PHE A 320 -1.058 1.082 -2.894 1.00 54.12 C ATOM 349 O PHE A 320 -2.016 0.309 -2.860 1.00 60.34 O ATOM 350 CB PHE A 320 -0.254 2.683 -1.148 1.00 32.34 C ATOM 351 CG PHE A 320 0.337 4.059 -1.046 1.00 12.01 C ATOM 352 CD1 PHE A 320 -0.461 5.149 -0.733 1.00 21.35 C ATOM 353 CD2 PHE A 320 1.690 4.264 -1.262 1.00 1.12 C ATOM 354 CE1 PHE A 320 0.081 6.417 -0.639 1.00 22.35 C ATOM 355 CE2 PHE A 320 2.237 5.530 -1.169 1.00 10.12 C ATOM 356 CZ PHE A 320 1.431 6.608 -0.855 1.00 65.42 C ATOM 0 H PHE A 320 -2.687 3.047 -1.001 1.00 12.25 H new ATOM 0 HA PHE A 320 -0.881 3.199 -3.137 1.00 55.33 H new ATOM 0 HB2 PHE A 320 -0.812 2.467 -0.237 1.00 32.34 H new ATOM 0 HB3 PHE A 320 0.553 1.953 -1.208 1.00 32.34 H new ATOM 0 HD1 PHE A 320 -1.517 5.006 -0.561 1.00 21.35 H new ATOM 0 HD2 PHE A 320 2.325 3.425 -1.506 1.00 1.12 H new ATOM 0 HE1 PHE A 320 -0.552 7.258 -0.397 1.00 22.35 H new ATOM 0 HE2 PHE A 320 3.293 5.677 -1.341 1.00 10.12 H new ATOM 0 HZ PHE A 320 1.856 7.598 -0.779 1.00 65.42 H new ATOM 366 N PHE A 321 0.125 0.745 -3.395 1.00 23.34 N ATOM 367 CA PHE A 321 0.373 -0.583 -3.944 1.00 72.25 C ATOM 368 C PHE A 321 0.917 -1.523 -2.874 1.00 24.12 C ATOM 369 O PHE A 321 1.867 -1.191 -2.165 1.00 4.41 O ATOM 370 CB PHE A 321 1.357 -0.499 -5.114 1.00 0.12 C ATOM 371 CG PHE A 321 1.531 -1.799 -5.846 1.00 3.21 C ATOM 372 CD1 PHE A 321 0.527 -2.287 -6.667 1.00 45.31 C ATOM 373 CD2 PHE A 321 2.699 -2.532 -5.712 1.00 35.52 C ATOM 374 CE1 PHE A 321 0.686 -3.483 -7.341 1.00 2.13 C ATOM 375 CE2 PHE A 321 2.863 -3.729 -6.383 1.00 61.24 C ATOM 376 CZ PHE A 321 1.855 -4.204 -7.200 1.00 72.43 C ATOM 0 H PHE A 321 0.928 1.373 -3.432 1.00 23.34 H new ATOM 0 HA PHE A 321 -0.576 -0.982 -4.303 1.00 72.25 H new ATOM 0 HB2 PHE A 321 1.011 0.260 -5.815 1.00 0.12 H new ATOM 0 HB3 PHE A 321 2.326 -0.169 -4.740 1.00 0.12 H new ATOM 0 HD1 PHE A 321 -0.389 -1.727 -6.781 1.00 45.31 H new ATOM 0 HD2 PHE A 321 3.490 -2.164 -5.076 1.00 35.52 H new ATOM 0 HE1 PHE A 321 -0.104 -3.853 -7.978 1.00 2.13 H new ATOM 0 HE2 PHE A 321 3.777 -4.292 -6.269 1.00 61.24 H new ATOM 0 HZ PHE A 321 1.981 -5.138 -7.728 1.00 72.43 H new ATOM 386 N HIS A 322 0.309 -2.700 -2.762 1.00 14.55 N ATOM 387 CA HIS A 322 0.732 -3.689 -1.777 1.00 54.22 C ATOM 388 C HIS A 322 1.666 -4.718 -2.407 1.00 44.45 C ATOM 389 O HIS A 322 1.654 -4.943 -3.618 1.00 4.44 O ATOM 390 CB HIS A 322 -0.484 -4.391 -1.172 1.00 73.33 C ATOM 391 CG HIS A 322 -1.067 -3.672 0.005 1.00 3.14 C ATOM 392 ND1 HIS A 322 -0.806 -4.032 1.311 1.00 25.41 N ATOM 393 CD2 HIS A 322 -1.900 -2.608 0.070 1.00 43.20 C ATOM 394 CE1 HIS A 322 -1.454 -3.221 2.127 1.00 30.43 C ATOM 395 NE2 HIS A 322 -2.126 -2.347 1.399 1.00 61.24 N ATOM 0 H HIS A 322 -0.478 -2.992 -3.341 1.00 14.55 H new ATOM 0 HA HIS A 322 1.272 -3.169 -0.986 1.00 54.22 H new ATOM 0 HB2 HIS A 322 -1.251 -4.497 -1.939 1.00 73.33 H new ATOM 0 HB3 HIS A 322 -0.198 -5.397 -0.867 1.00 73.33 H new ATOM 0 HD1 HIS A 322 -0.206 -4.804 1.601 1.00 25.41 H new ATOM 0 HD2 HIS A 322 -2.311 -2.065 -0.768 1.00 43.20 H new ATOM 0 HE1 HIS A 322 -1.437 -3.265 3.206 1.00 30.43 H new ATOM 404 N PRO A 323 2.496 -5.356 -1.570 1.00 32.41 N ATOM 405 CA PRO A 323 3.452 -6.370 -2.022 1.00 70.34 C ATOM 406 C PRO A 323 2.765 -7.654 -2.476 1.00 55.42 C ATOM 407 O PRO A 323 3.226 -8.322 -3.400 1.00 64.14 O ATOM 408 CB PRO A 323 4.308 -6.632 -0.780 1.00 34.00 C ATOM 409 CG PRO A 323 3.429 -6.270 0.368 1.00 44.54 C ATOM 410 CD PRO A 323 2.564 -5.138 -0.114 1.00 44.34 C ATOM 0 HA PRO A 323 4.024 -6.033 -2.886 1.00 70.34 H new ATOM 0 HB2 PRO A 323 4.620 -7.675 -0.727 1.00 34.00 H new ATOM 0 HB3 PRO A 323 5.215 -6.028 -0.790 1.00 34.00 H new ATOM 0 HG2 PRO A 323 2.822 -7.120 0.678 1.00 44.54 H new ATOM 0 HG3 PRO A 323 4.020 -5.969 1.233 1.00 44.54 H new ATOM 0 HD2 PRO A 323 1.575 -5.165 0.343 1.00 44.34 H new ATOM 0 HD3 PRO A 323 3.000 -4.168 0.127 1.00 44.34 H new ATOM 418 N GLU A 324 1.659 -7.991 -1.819 1.00 61.31 N ATOM 419 CA GLU A 324 0.909 -9.195 -2.156 1.00 72.30 C ATOM 420 C GLU A 324 -0.386 -8.845 -2.884 1.00 4.42 C ATOM 421 O GLU A 324 -0.905 -9.639 -3.668 1.00 14.33 O ATOM 422 CB GLU A 324 0.595 -9.998 -0.892 1.00 63.32 C ATOM 423 CG GLU A 324 1.827 -10.364 -0.082 1.00 20.15 C ATOM 424 CD GLU A 324 2.573 -11.552 -0.659 1.00 53.54 C ATOM 425 OE1 GLU A 324 3.452 -11.338 -1.521 1.00 20.01 O ATOM 426 OE2 GLU A 324 2.279 -12.694 -0.249 1.00 41.04 O ATOM 0 H GLU A 324 1.263 -7.448 -1.052 1.00 61.31 H new ATOM 0 HA GLU A 324 1.526 -9.801 -2.819 1.00 72.30 H new ATOM 0 HB2 GLU A 324 -0.084 -9.421 -0.264 1.00 63.32 H new ATOM 0 HB3 GLU A 324 0.071 -10.911 -1.173 1.00 63.32 H new ATOM 0 HG2 GLU A 324 2.497 -9.505 -0.039 1.00 20.15 H new ATOM 0 HG3 GLU A 324 1.530 -10.589 0.942 1.00 20.15 H new ATOM 434 N ARG A 325 -0.902 -7.648 -2.618 1.00 25.44 N ATOM 435 CA ARG A 325 -2.136 -7.192 -3.244 1.00 30.10 C ATOM 436 C ARG A 325 -1.874 -5.995 -4.153 1.00 72.32 C ATOM 437 O ARG A 325 -0.865 -5.301 -4.030 1.00 14.31 O ATOM 438 CB ARG A 325 -3.168 -6.819 -2.178 1.00 23.44 C ATOM 439 CG ARG A 325 -3.973 -8.004 -1.668 1.00 2.12 C ATOM 440 CD ARG A 325 -5.340 -8.074 -2.330 1.00 62.33 C ATOM 441 NE ARG A 325 -5.345 -8.976 -3.480 1.00 41.33 N ATOM 442 CZ ARG A 325 -5.220 -10.295 -3.380 1.00 55.24 C ATOM 443 NH1 ARG A 325 -5.083 -10.863 -2.190 1.00 73.34 N ATOM 444 NH2 ARG A 325 -5.235 -11.047 -4.473 1.00 64.23 N ATOM 0 H ARG A 325 -0.484 -6.978 -1.973 1.00 25.44 H new ATOM 0 HA ARG A 325 -2.529 -8.009 -3.850 1.00 30.10 H new ATOM 0 HB2 ARG A 325 -2.656 -6.350 -1.338 1.00 23.44 H new ATOM 0 HB3 ARG A 325 -3.852 -6.077 -2.590 1.00 23.44 H new ATOM 0 HG2 ARG A 325 -3.426 -8.927 -1.861 1.00 2.12 H new ATOM 0 HG3 ARG A 325 -4.094 -7.925 -0.588 1.00 2.12 H new ATOM 0 HD2 ARG A 325 -6.079 -8.410 -1.602 1.00 62.33 H new ATOM 0 HD3 ARG A 325 -5.639 -7.076 -2.650 1.00 62.33 H new ATOM 0 HE ARG A 325 -5.450 -8.571 -4.410 1.00 41.33 H new ATOM 0 HH11 ARG A 325 -5.073 -10.287 -1.348 1.00 73.34 H new ATOM 0 HH12 ARG A 325 -4.987 -11.876 -2.116 1.00 73.34 H new ATOM 0 HH21 ARG A 325 -5.342 -10.612 -5.390 1.00 64.23 H new ATOM 0 HH22 ARG A 325 -5.139 -12.060 -4.397 1.00 64.23 H new ATOM 458 N PRO A 326 -2.802 -5.749 -5.090 1.00 62.03 N ATOM 459 CA PRO A 326 -2.694 -4.637 -6.038 1.00 60.24 C ATOM 460 C PRO A 326 -2.873 -3.281 -5.364 1.00 43.24 C ATOM 461 O PRO A 326 -2.911 -3.187 -4.138 1.00 13.30 O ATOM 462 CB PRO A 326 -3.835 -4.898 -7.024 1.00 64.21 C ATOM 463 CG PRO A 326 -4.828 -5.695 -6.251 1.00 60.23 C ATOM 464 CD PRO A 326 -4.029 -6.537 -5.294 1.00 51.43 C ATOM 0 HA PRO A 326 -1.710 -4.595 -6.505 1.00 60.24 H new ATOM 0 HB2 PRO A 326 -4.269 -3.965 -7.383 1.00 64.21 H new ATOM 0 HB3 PRO A 326 -3.484 -5.444 -7.900 1.00 64.21 H new ATOM 0 HG2 PRO A 326 -5.519 -5.044 -5.715 1.00 60.23 H new ATOM 0 HG3 PRO A 326 -5.428 -6.319 -6.913 1.00 60.23 H new ATOM 0 HD2 PRO A 326 -4.563 -6.698 -4.358 1.00 51.43 H new ATOM 0 HD3 PRO A 326 -3.811 -7.521 -5.710 1.00 51.43 H new ATOM 472 N SER A 327 -2.981 -2.233 -6.175 1.00 11.43 N ATOM 473 CA SER A 327 -3.152 -0.880 -5.656 1.00 61.40 C ATOM 474 C SER A 327 -4.595 -0.413 -5.824 1.00 12.31 C ATOM 475 O SER A 327 -5.377 -1.095 -6.485 1.00 2.13 O ATOM 476 CB SER A 327 -2.205 0.086 -6.369 1.00 42.54 C ATOM 477 OG SER A 327 -2.186 -0.155 -7.766 1.00 20.22 O ATOM 0 H SER A 327 -2.953 -2.294 -7.193 1.00 11.43 H new ATOM 0 HA SER A 327 -2.913 -0.892 -4.593 1.00 61.40 H new ATOM 0 HB2 SER A 327 -2.517 1.113 -6.178 1.00 42.54 H new ATOM 0 HB3 SER A 327 -1.199 -0.022 -5.965 1.00 42.54 H new ATOM 0 HG SER A 327 -1.574 0.477 -8.199 1.00 20.22 H new TER 483 SER A 327 HETATM 484 ZN ZN A 400 -1.647 -0.699 2.623 1.00 51.24 ZN