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 180:sc=-0.00771 USER MOD Single : A 301 HIS : no HE2:sc= 0.145 K(o=0.14,f=-0.95) USER MOD Single : A 303 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 304 GLN : amide:sc= -2.44 X(o=-2.4,f=-2.8) 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+ 166:sc=-0.00393 (180deg=-0.134) 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 HD1:sc= -6.16! C(o=-6.2!,f=-10!) USER MOD Single : A 327 SER OG : rot 37:sc= 0.417 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 299 6.943 12.148 -1.854 1.00 11.53 N ATOM 2 CA SER A 299 7.063 11.077 -0.872 1.00 11.42 C ATOM 3 C SER A 299 6.817 9.717 -1.520 1.00 42.10 C ATOM 4 O SER A 299 6.200 8.837 -0.923 1.00 34.32 O ATOM 5 CB SER A 299 6.074 11.295 0.274 1.00 33.41 C ATOM 6 OG SER A 299 4.745 11.032 -0.141 1.00 51.23 O ATOM 0 HA SER A 299 8.078 11.093 -0.474 1.00 11.42 H new ATOM 0 HB2 SER A 299 6.332 10.645 1.110 1.00 33.41 H new ATOM 0 HB3 SER A 299 6.150 12.321 0.633 1.00 33.41 H new ATOM 0 HG SER A 299 4.133 11.177 0.610 1.00 51.23 H new ATOM 12 N GLU A 300 7.307 9.556 -2.745 1.00 63.23 N ATOM 13 CA GLU A 300 7.140 8.303 -3.474 1.00 52.44 C ATOM 14 C GLU A 300 5.668 7.910 -3.550 1.00 1.50 C ATOM 15 O GLU A 300 5.262 6.878 -3.015 1.00 13.12 O ATOM 16 CB GLU A 300 7.945 7.187 -2.805 1.00 32.03 C ATOM 17 CG GLU A 300 9.446 7.322 -2.994 1.00 73.41 C ATOM 18 CD GLU A 300 10.056 8.375 -2.091 1.00 10.42 C ATOM 19 OE1 GLU A 300 10.284 9.506 -2.569 1.00 33.03 O ATOM 20 OE2 GLU A 300 10.306 8.069 -0.906 1.00 12.33 O ATOM 0 H GLU A 300 7.822 10.275 -3.253 1.00 63.23 H new ATOM 0 HA GLU A 300 7.511 8.450 -4.488 1.00 52.44 H new ATOM 0 HB2 GLU A 300 7.721 7.178 -1.738 1.00 32.03 H new ATOM 0 HB3 GLU A 300 7.622 6.227 -3.206 1.00 32.03 H new ATOM 0 HG2 GLU A 300 9.921 6.361 -2.797 1.00 73.41 H new ATOM 0 HG3 GLU A 300 9.656 7.574 -4.033 1.00 73.41 H new ATOM 28 N HIS A 301 4.872 8.740 -4.216 1.00 63.04 N ATOM 29 CA HIS A 301 3.445 8.480 -4.363 1.00 60.40 C ATOM 30 C HIS A 301 3.205 7.178 -5.120 1.00 25.55 C ATOM 31 O HIS A 301 2.345 6.379 -4.745 1.00 3.14 O ATOM 32 CB HIS A 301 2.766 9.639 -5.091 1.00 14.01 C ATOM 33 CG HIS A 301 1.314 9.792 -4.752 1.00 41.21 C ATOM 34 ND1 HIS A 301 0.548 8.763 -4.248 1.00 73.10 N ATOM 35 CD2 HIS A 301 0.491 10.862 -4.846 1.00 11.50 C ATOM 36 CE1 HIS A 301 -0.686 9.193 -4.048 1.00 1.41 C ATOM 37 NE2 HIS A 301 -0.746 10.465 -4.402 1.00 23.51 N ATOM 0 H HIS A 301 5.192 9.599 -4.663 1.00 63.04 H new ATOM 0 HA HIS A 301 3.014 8.385 -3.366 1.00 60.40 H new ATOM 0 HB2 HIS A 301 3.287 10.565 -4.848 1.00 14.01 H new ATOM 0 HB3 HIS A 301 2.866 9.490 -6.166 1.00 14.01 H new ATOM 0 HD1 HIS A 301 0.881 7.818 -4.059 1.00 73.10 H new ATOM 0 HD2 HIS A 301 0.758 11.846 -5.204 1.00 11.50 H new ATOM 0 HE1 HIS A 301 -1.505 8.605 -3.661 1.00 1.41 H new ATOM 46 N ARG A 302 3.969 6.970 -6.187 1.00 21.52 N ATOM 47 CA ARG A 302 3.838 5.765 -6.998 1.00 54.21 C ATOM 48 C ARG A 302 5.205 5.146 -7.277 1.00 32.43 C ATOM 49 O ARG A 302 5.398 4.469 -8.286 1.00 75.25 O ATOM 50 CB ARG A 302 3.134 6.086 -8.318 1.00 11.43 C ATOM 51 CG ARG A 302 3.784 7.220 -9.094 1.00 54.02 C ATOM 52 CD ARG A 302 4.483 6.710 -10.344 1.00 55.30 C ATOM 53 NE ARG A 302 3.573 6.626 -11.484 1.00 15.24 N ATOM 54 CZ ARG A 302 3.085 7.688 -12.116 1.00 12.21 C ATOM 55 NH1 ARG A 302 3.419 8.909 -11.721 1.00 10.14 N ATOM 56 NH2 ARG A 302 2.262 7.530 -13.144 1.00 64.13 N ATOM 0 H ARG A 302 4.685 7.620 -6.510 1.00 21.52 H new ATOM 0 HA ARG A 302 3.239 5.046 -6.440 1.00 54.21 H new ATOM 0 HB2 ARG A 302 3.122 5.191 -8.940 1.00 11.43 H new ATOM 0 HB3 ARG A 302 2.096 6.346 -8.113 1.00 11.43 H new ATOM 0 HG2 ARG A 302 3.027 7.953 -9.373 1.00 54.02 H new ATOM 0 HG3 ARG A 302 4.504 7.733 -8.456 1.00 54.02 H new ATOM 0 HD2 ARG A 302 5.313 7.372 -10.591 1.00 55.30 H new ATOM 0 HD3 ARG A 302 4.908 5.726 -10.146 1.00 55.30 H new ATOM 0 HE ARG A 302 3.297 5.701 -11.813 1.00 15.24 H new ATOM 0 HH11 ARG A 302 4.052 9.034 -10.931 1.00 10.14 H new ATOM 0 HH12 ARG A 302 3.043 9.723 -12.207 1.00 10.14 H new ATOM 0 HH21 ARG A 302 2.003 6.592 -13.450 1.00 64.13 H new ATOM 0 HH22 ARG A 302 1.888 8.346 -13.628 1.00 64.13 H new ATOM 70 N LYS A 303 6.151 5.382 -6.374 1.00 61.24 N ATOM 71 CA LYS A 303 7.499 4.848 -6.521 1.00 3.12 C ATOM 72 C LYS A 303 7.763 3.748 -5.498 1.00 30.14 C ATOM 73 O LYS A 303 8.476 2.786 -5.778 1.00 63.52 O ATOM 74 CB LYS A 303 8.533 5.966 -6.362 1.00 30.31 C ATOM 75 CG LYS A 303 8.187 7.229 -7.132 1.00 33.42 C ATOM 76 CD LYS A 303 9.433 8.007 -7.514 1.00 41.43 C ATOM 77 CE LYS A 303 9.106 9.456 -7.845 1.00 22.30 C ATOM 78 NZ LYS A 303 8.456 9.587 -9.177 1.00 42.43 N ATOM 0 H LYS A 303 6.008 5.940 -5.532 1.00 61.24 H new ATOM 0 HA LYS A 303 7.586 4.420 -7.520 1.00 3.12 H new ATOM 0 HB2 LYS A 303 8.631 6.211 -5.304 1.00 30.31 H new ATOM 0 HB3 LYS A 303 9.504 5.601 -6.696 1.00 30.31 H new ATOM 0 HG2 LYS A 303 7.631 6.967 -8.032 1.00 33.42 H new ATOM 0 HG3 LYS A 303 7.535 7.859 -6.526 1.00 33.42 H new ATOM 0 HD2 LYS A 303 10.150 7.973 -6.694 1.00 41.43 H new ATOM 0 HD3 LYS A 303 9.909 7.535 -8.373 1.00 41.43 H new ATOM 0 HE2 LYS A 303 8.448 9.864 -7.078 1.00 22.30 H new ATOM 0 HE3 LYS A 303 10.021 10.048 -7.828 1.00 22.30 H new ATOM 0 HZ1 LYS A 303 8.249 10.589 -9.365 1.00 42.43 H new ATOM 0 HZ2 LYS A 303 9.094 9.221 -9.912 1.00 42.43 H new ATOM 0 HZ3 LYS A 303 7.570 9.043 -9.186 1.00 42.43 H new ATOM 92 N GLN A 304 7.181 3.897 -4.311 1.00 43.14 N ATOM 93 CA GLN A 304 7.355 2.915 -3.248 1.00 14.24 C ATOM 94 C GLN A 304 6.026 2.255 -2.896 1.00 72.55 C ATOM 95 O GLN A 304 4.949 2.771 -3.195 1.00 53.34 O ATOM 96 CB GLN A 304 7.953 3.578 -2.005 1.00 52.51 C ATOM 97 CG GLN A 304 9.472 3.607 -2.003 1.00 52.00 C ATOM 98 CD GLN A 304 10.082 2.225 -2.141 1.00 44.10 C ATOM 99 OE1 GLN A 304 10.281 1.730 -3.251 1.00 13.21 O ATOM 100 NE2 GLN A 304 10.383 1.595 -1.012 1.00 41.34 N ATOM 0 H GLN A 304 6.586 4.687 -4.063 1.00 43.14 H new ATOM 0 HA GLN A 304 8.040 2.146 -3.606 1.00 14.24 H new ATOM 0 HB2 GLN A 304 7.578 4.599 -1.932 1.00 52.51 H new ATOM 0 HB3 GLN A 304 7.607 3.047 -1.118 1.00 52.51 H new ATOM 0 HG2 GLN A 304 9.821 4.237 -2.821 1.00 52.00 H new ATOM 0 HG3 GLN A 304 9.822 4.064 -1.077 1.00 52.00 H new ATOM 0 HE21 GLN A 304 10.201 2.043 -0.114 1.00 41.34 H new ATOM 0 HE22 GLN A 304 10.796 0.663 -1.043 1.00 41.34 H new ATOM 109 N PRO A 305 6.099 1.083 -2.246 1.00 45.44 N ATOM 110 CA PRO A 305 4.912 0.327 -1.840 1.00 1.31 C ATOM 111 C PRO A 305 4.144 1.013 -0.716 1.00 15.33 C ATOM 112 O PRO A 305 4.483 2.125 -0.307 1.00 70.31 O ATOM 113 CB PRO A 305 5.489 -1.005 -1.357 1.00 31.53 C ATOM 114 CG PRO A 305 6.883 -0.686 -0.939 1.00 32.03 C ATOM 115 CD PRO A 305 7.349 0.409 -1.857 1.00 61.02 C ATOM 0 HA PRO A 305 4.194 0.227 -2.654 1.00 1.31 H new ATOM 0 HB2 PRO A 305 4.910 -1.409 -0.527 1.00 31.53 H new ATOM 0 HB3 PRO A 305 5.475 -1.753 -2.150 1.00 31.53 H new ATOM 0 HG2 PRO A 305 6.914 -0.363 0.102 1.00 32.03 H new ATOM 0 HG3 PRO A 305 7.525 -1.563 -1.020 1.00 32.03 H new ATOM 0 HD2 PRO A 305 8.034 1.091 -1.353 1.00 61.02 H new ATOM 0 HD3 PRO A 305 7.877 0.010 -2.723 1.00 61.02 H new ATOM 123 N CYS A 306 3.107 0.346 -0.220 1.00 23.12 N ATOM 124 CA CYS A 306 2.290 0.891 0.857 1.00 0.13 C ATOM 125 C CYS A 306 3.161 1.335 2.029 1.00 23.21 C ATOM 126 O CYS A 306 4.305 0.906 2.182 1.00 2.15 O ATOM 127 CB CYS A 306 1.271 -0.148 1.329 1.00 1.42 C ATOM 128 SG CYS A 306 -0.456 0.269 0.930 1.00 45.34 S ATOM 0 H CYS A 306 2.813 -0.574 -0.548 1.00 23.12 H new ATOM 0 HA CYS A 306 1.759 1.761 0.472 1.00 0.13 H new ATOM 0 HB2 CYS A 306 1.514 -1.110 0.879 1.00 1.42 H new ATOM 0 HB3 CYS A 306 1.364 -0.268 2.408 1.00 1.42 H new ATOM 133 N PRO A 307 2.608 2.215 2.878 1.00 65.01 N ATOM 134 CA PRO A 307 3.316 2.736 4.051 1.00 73.23 C ATOM 135 C PRO A 307 3.513 1.674 5.128 1.00 54.15 C ATOM 136 O PRO A 307 4.501 1.696 5.861 1.00 32.31 O ATOM 137 CB PRO A 307 2.393 3.846 4.558 1.00 35.12 C ATOM 138 CG PRO A 307 1.037 3.463 4.073 1.00 2.25 C ATOM 139 CD PRO A 307 1.249 2.769 2.756 1.00 43.33 C ATOM 0 HA PRO A 307 4.320 3.078 3.802 1.00 73.23 H new ATOM 0 HB2 PRO A 307 2.419 3.917 5.645 1.00 35.12 H new ATOM 0 HB3 PRO A 307 2.693 4.819 4.168 1.00 35.12 H new ATOM 0 HG2 PRO A 307 0.539 2.805 4.785 1.00 2.25 H new ATOM 0 HG3 PRO A 307 0.403 4.341 3.954 1.00 2.25 H new ATOM 0 HD2 PRO A 307 0.509 1.986 2.591 1.00 43.33 H new ATOM 0 HD3 PRO A 307 1.171 3.463 1.919 1.00 43.33 H new ATOM 147 N TYR A 308 2.567 0.745 5.216 1.00 50.14 N ATOM 148 CA TYR A 308 2.636 -0.324 6.204 1.00 21.32 C ATOM 149 C TYR A 308 2.678 -1.691 5.527 1.00 51.23 C ATOM 150 O TYR A 308 3.459 -2.562 5.907 1.00 0.30 O ATOM 151 CB TYR A 308 1.438 -0.249 7.152 1.00 64.40 C ATOM 152 CG TYR A 308 1.527 0.883 8.151 1.00 53.35 C ATOM 153 CD1 TYR A 308 2.638 1.026 8.971 1.00 3.02 C ATOM 154 CD2 TYR A 308 0.498 1.809 8.274 1.00 73.51 C ATOM 155 CE1 TYR A 308 2.723 2.059 9.885 1.00 31.22 C ATOM 156 CE2 TYR A 308 0.574 2.845 9.184 1.00 63.23 C ATOM 157 CZ TYR A 308 1.688 2.966 9.987 1.00 63.42 C ATOM 158 OH TYR A 308 1.768 3.996 10.896 1.00 61.34 O ATOM 0 H TYR A 308 1.744 0.711 4.615 1.00 50.14 H new ATOM 0 HA TYR A 308 3.554 -0.195 6.778 1.00 21.32 H new ATOM 0 HB2 TYR A 308 0.527 -0.133 6.565 1.00 64.40 H new ATOM 0 HB3 TYR A 308 1.352 -1.192 7.691 1.00 64.40 H new ATOM 0 HD1 TYR A 308 3.450 0.318 8.893 1.00 3.02 H new ATOM 0 HD2 TYR A 308 -0.376 1.717 7.647 1.00 73.51 H new ATOM 0 HE1 TYR A 308 3.594 2.156 10.516 1.00 31.22 H new ATOM 0 HE2 TYR A 308 -0.235 3.556 9.266 1.00 63.23 H new ATOM 0 HH TYR A 308 0.958 4.545 10.840 1.00 61.34 H new ATOM 168 N GLY A 309 1.830 -1.870 4.518 1.00 63.31 N ATOM 169 CA GLY A 309 1.785 -3.131 3.801 1.00 33.54 C ATOM 170 C GLY A 309 1.241 -4.262 4.652 1.00 24.22 C ATOM 171 O GLY A 309 0.031 -4.379 4.844 1.00 53.04 O ATOM 0 H GLY A 309 1.174 -1.164 4.185 1.00 63.31 H new ATOM 0 HA2 GLY A 309 1.164 -3.018 2.912 1.00 33.54 H new ATOM 0 HA3 GLY A 309 2.788 -3.387 3.459 1.00 33.54 H new ATOM 175 N LYS A 310 2.138 -5.100 5.164 1.00 52.43 N ATOM 176 CA LYS A 310 1.743 -6.228 5.999 1.00 41.04 C ATOM 177 C LYS A 310 1.063 -5.747 7.276 1.00 50.51 C ATOM 178 O LYS A 310 0.168 -6.409 7.803 1.00 62.44 O ATOM 179 CB LYS A 310 2.964 -7.081 6.348 1.00 32.02 C ATOM 180 CG LYS A 310 4.135 -6.278 6.885 1.00 11.32 C ATOM 181 CD LYS A 310 5.171 -7.172 7.544 1.00 31.54 C ATOM 182 CE LYS A 310 6.531 -6.497 7.610 1.00 4.10 C ATOM 183 NZ LYS A 310 7.641 -7.488 7.672 1.00 50.21 N ATOM 0 H LYS A 310 3.144 -5.018 5.015 1.00 52.43 H new ATOM 0 HA LYS A 310 1.033 -6.834 5.437 1.00 41.04 H new ATOM 0 HB2 LYS A 310 2.676 -7.827 7.089 1.00 32.02 H new ATOM 0 HB3 LYS A 310 3.284 -7.623 5.458 1.00 32.02 H new ATOM 0 HG2 LYS A 310 4.599 -5.721 6.071 1.00 11.32 H new ATOM 0 HG3 LYS A 310 3.774 -5.545 7.607 1.00 11.32 H new ATOM 0 HD2 LYS A 310 4.843 -7.429 8.551 1.00 31.54 H new ATOM 0 HD3 LYS A 310 5.254 -8.105 6.987 1.00 31.54 H new ATOM 0 HE2 LYS A 310 6.662 -5.859 6.736 1.00 4.10 H new ATOM 0 HE3 LYS A 310 6.573 -5.850 8.486 1.00 4.10 H new ATOM 0 HZ1 LYS A 310 8.551 -6.987 7.716 1.00 50.21 H new ATOM 0 HZ2 LYS A 310 7.530 -8.080 8.520 1.00 50.21 H new ATOM 0 HZ3 LYS A 310 7.617 -8.089 6.824 1.00 50.21 H new ATOM 197 N LYS A 311 1.491 -4.591 7.770 1.00 12.31 N ATOM 198 CA LYS A 311 0.922 -4.019 8.985 1.00 14.41 C ATOM 199 C LYS A 311 -0.323 -3.196 8.667 1.00 20.14 C ATOM 200 O LYS A 311 -1.149 -2.940 9.543 1.00 75.13 O ATOM 201 CB LYS A 311 1.957 -3.144 9.695 1.00 0.31 C ATOM 202 CG LYS A 311 3.083 -3.933 10.338 1.00 64.21 C ATOM 203 CD LYS A 311 4.397 -3.171 10.293 1.00 11.31 C ATOM 204 CE LYS A 311 4.412 -2.027 11.296 1.00 73.11 C ATOM 205 NZ LYS A 311 4.511 -2.520 12.698 1.00 53.02 N ATOM 0 H LYS A 311 2.231 -4.031 7.347 1.00 12.31 H new ATOM 0 HA LYS A 311 0.636 -4.839 9.644 1.00 14.41 H new ATOM 0 HB2 LYS A 311 2.381 -2.442 8.977 1.00 0.31 H new ATOM 0 HB3 LYS A 311 1.456 -2.552 10.461 1.00 0.31 H new ATOM 0 HG2 LYS A 311 2.826 -4.156 11.374 1.00 64.21 H new ATOM 0 HG3 LYS A 311 3.198 -4.888 9.825 1.00 64.21 H new ATOM 0 HD2 LYS A 311 5.221 -3.852 10.504 1.00 11.31 H new ATOM 0 HD3 LYS A 311 4.557 -2.778 9.289 1.00 11.31 H new ATOM 0 HE2 LYS A 311 5.253 -1.368 11.083 1.00 73.11 H new ATOM 0 HE3 LYS A 311 3.505 -1.433 11.183 1.00 73.11 H new ATOM 0 HZ1 LYS A 311 4.755 -1.729 13.328 1.00 53.02 H new ATOM 0 HZ2 LYS A 311 3.598 -2.925 12.989 1.00 53.02 H new ATOM 0 HZ3 LYS A 311 5.249 -3.251 12.758 1.00 53.02 H new ATOM 219 N CYS A 312 -0.452 -2.787 7.410 1.00 3.21 N ATOM 220 CA CYS A 312 -1.595 -1.994 6.976 1.00 75.40 C ATOM 221 C CYS A 312 -2.906 -2.661 7.387 1.00 44.43 C ATOM 222 O CYS A 312 -2.962 -3.875 7.587 1.00 51.03 O ATOM 223 CB CYS A 312 -1.563 -1.801 5.459 1.00 25.11 C ATOM 224 SG CYS A 312 -2.438 -0.311 4.880 1.00 21.14 S ATOM 0 H CYS A 312 0.222 -2.992 6.673 1.00 3.21 H new ATOM 0 HA CYS A 312 -1.534 -1.019 7.460 1.00 75.40 H new ATOM 0 HB2 CYS A 312 -0.525 -1.750 5.132 1.00 25.11 H new ATOM 0 HB3 CYS A 312 -2.004 -2.677 4.983 1.00 25.11 H new ATOM 229 N THR A 313 -3.958 -1.858 7.510 1.00 0.21 N ATOM 230 CA THR A 313 -5.267 -2.369 7.897 1.00 10.43 C ATOM 231 C THR A 313 -6.204 -2.446 6.698 1.00 71.45 C ATOM 232 O THR A 313 -7.062 -3.326 6.624 1.00 33.31 O ATOM 233 CB THR A 313 -5.914 -1.489 8.983 1.00 73.00 C ATOM 234 OG1 THR A 313 -5.811 -0.107 8.621 1.00 4.04 O ATOM 235 CG2 THR A 313 -5.248 -1.716 10.332 1.00 74.12 C ATOM 0 H THR A 313 -3.929 -0.851 7.347 1.00 0.21 H new ATOM 0 HA THR A 313 -5.110 -3.371 8.296 1.00 10.43 H new ATOM 0 HB THR A 313 -6.965 -1.765 9.063 1.00 73.00 H new ATOM 0 HG1 THR A 313 -6.226 0.445 9.316 1.00 4.04 H new ATOM 0 HG21 THR A 313 -5.722 -1.084 11.083 1.00 74.12 H new ATOM 0 HG22 THR A 313 -5.355 -2.762 10.619 1.00 74.12 H new ATOM 0 HG23 THR A 313 -4.190 -1.465 10.262 1.00 74.12 H new ATOM 243 N TYR A 314 -6.034 -1.522 5.759 1.00 41.31 N ATOM 244 CA TYR A 314 -6.866 -1.485 4.562 1.00 3.15 C ATOM 245 C TYR A 314 -6.786 -2.806 3.803 1.00 40.35 C ATOM 246 O TYR A 314 -7.799 -3.463 3.568 1.00 1.13 O ATOM 247 CB TYR A 314 -6.436 -0.333 3.652 1.00 14.04 C ATOM 248 CG TYR A 314 -6.297 0.988 4.373 1.00 4.30 C ATOM 249 CD1 TYR A 314 -7.343 1.505 5.125 1.00 14.53 C ATOM 250 CD2 TYR A 314 -5.118 1.720 4.302 1.00 62.33 C ATOM 251 CE1 TYR A 314 -7.221 2.714 5.786 1.00 72.44 C ATOM 252 CE2 TYR A 314 -4.985 2.928 4.959 1.00 10.11 C ATOM 253 CZ TYR A 314 -6.040 3.420 5.700 1.00 62.20 C ATOM 254 OH TYR A 314 -5.913 4.624 6.355 1.00 22.31 O ATOM 0 H TYR A 314 -5.327 -0.788 5.804 1.00 41.31 H new ATOM 0 HA TYR A 314 -7.899 -1.327 4.872 1.00 3.15 H new ATOM 0 HB2 TYR A 314 -5.483 -0.585 3.186 1.00 14.04 H new ATOM 0 HB3 TYR A 314 -7.165 -0.224 2.849 1.00 14.04 H new ATOM 0 HD1 TYR A 314 -8.269 0.953 5.195 1.00 14.53 H new ATOM 0 HD2 TYR A 314 -4.291 1.338 3.723 1.00 62.33 H new ATOM 0 HE1 TYR A 314 -8.045 3.102 6.366 1.00 72.44 H new ATOM 0 HE2 TYR A 314 -4.061 3.484 4.893 1.00 10.11 H new ATOM 0 HH TYR A 314 -5.019 4.992 6.193 1.00 22.31 H new ATOM 264 N GLY A 315 -5.571 -3.188 3.419 1.00 11.41 N ATOM 265 CA GLY A 315 -5.379 -4.428 2.690 1.00 15.03 C ATOM 266 C GLY A 315 -5.898 -4.350 1.268 1.00 63.12 C ATOM 267 O GLY A 315 -5.128 -4.134 0.331 1.00 64.51 O ATOM 0 H GLY A 315 -4.717 -2.661 3.600 1.00 11.41 H new ATOM 0 HA2 GLY A 315 -4.318 -4.676 2.673 1.00 15.03 H new ATOM 0 HA3 GLY A 315 -5.887 -5.237 3.215 1.00 15.03 H new ATOM 271 N ILE A 316 -7.204 -4.529 1.106 1.00 50.32 N ATOM 272 CA ILE A 316 -7.823 -4.478 -0.213 1.00 63.13 C ATOM 273 C ILE A 316 -8.239 -3.055 -0.571 1.00 44.44 C ATOM 274 O ILE A 316 -8.283 -2.686 -1.745 1.00 75.41 O ATOM 275 CB ILE A 316 -9.057 -5.396 -0.292 1.00 31.41 C ATOM 276 CG1 ILE A 316 -8.667 -6.840 0.031 1.00 51.50 C ATOM 277 CG2 ILE A 316 -9.694 -5.310 -1.670 1.00 74.11 C ATOM 278 CD1 ILE A 316 -9.852 -7.770 0.168 1.00 42.15 C ATOM 0 H ILE A 316 -7.854 -4.711 1.871 1.00 50.32 H new ATOM 0 HA ILE A 316 -7.075 -4.826 -0.926 1.00 63.13 H new ATOM 0 HB ILE A 316 -9.787 -5.063 0.446 1.00 31.41 H new ATOM 0 HG12 ILE A 316 -8.010 -7.215 -0.754 1.00 51.50 H new ATOM 0 HG13 ILE A 316 -8.095 -6.854 0.959 1.00 51.50 H new ATOM 0 HG21 ILE A 316 -10.565 -5.964 -1.710 1.00 74.11 H new ATOM 0 HG22 ILE A 316 -10.003 -4.283 -1.865 1.00 74.11 H new ATOM 0 HG23 ILE A 316 -8.972 -5.621 -2.425 1.00 74.11 H new ATOM 0 HD11 ILE A 316 -9.500 -8.776 0.397 1.00 42.15 H new ATOM 0 HD12 ILE A 316 -10.498 -7.420 0.973 1.00 42.15 H new ATOM 0 HD13 ILE A 316 -10.412 -7.785 -0.767 1.00 42.15 H new ATOM 290 N LYS A 317 -8.541 -2.258 0.448 1.00 30.14 N ATOM 291 CA LYS A 317 -8.950 -0.874 0.243 1.00 3.15 C ATOM 292 C LYS A 317 -7.778 0.078 0.466 1.00 15.03 C ATOM 293 O LYS A 317 -7.964 1.216 0.899 1.00 34.32 O ATOM 294 CB LYS A 317 -10.099 -0.515 1.188 1.00 72.22 C ATOM 295 CG LYS A 317 -9.729 -0.604 2.657 1.00 10.54 C ATOM 296 CD LYS A 317 -10.963 -0.667 3.541 1.00 31.12 C ATOM 297 CE LYS A 317 -11.663 0.681 3.620 1.00 43.30 C ATOM 298 NZ LYS A 317 -12.664 0.724 4.722 1.00 74.33 N ATOM 0 H LYS A 317 -8.510 -2.548 1.426 1.00 30.14 H new ATOM 0 HA LYS A 317 -9.289 -0.770 -0.788 1.00 3.15 H new ATOM 0 HB2 LYS A 317 -10.436 0.498 0.968 1.00 72.22 H new ATOM 0 HB3 LYS A 317 -10.940 -1.180 0.993 1.00 72.22 H new ATOM 0 HG2 LYS A 317 -9.115 -1.488 2.825 1.00 10.54 H new ATOM 0 HG3 LYS A 317 -9.126 0.261 2.934 1.00 10.54 H new ATOM 0 HD2 LYS A 317 -11.654 -1.414 3.150 1.00 31.12 H new ATOM 0 HD3 LYS A 317 -10.678 -0.989 4.543 1.00 31.12 H new ATOM 0 HE2 LYS A 317 -10.922 1.466 3.772 1.00 43.30 H new ATOM 0 HE3 LYS A 317 -12.158 0.889 2.672 1.00 43.30 H new ATOM 0 HZ1 LYS A 317 -13.119 1.659 4.742 1.00 74.33 H new ATOM 0 HZ2 LYS A 317 -13.385 -0.008 4.564 1.00 74.33 H new ATOM 0 HZ3 LYS A 317 -12.188 0.551 5.630 1.00 74.33 H new ATOM 312 N CYS A 318 -6.574 -0.394 0.166 1.00 61.20 N ATOM 313 CA CYS A 318 -5.372 0.415 0.332 1.00 41.33 C ATOM 314 C CYS A 318 -5.072 1.210 -0.936 1.00 43.01 C ATOM 315 O CYS A 318 -4.733 0.639 -1.972 1.00 73.44 O ATOM 316 CB CYS A 318 -4.178 -0.473 0.685 1.00 61.41 C ATOM 317 SG CYS A 318 -2.624 0.440 0.952 1.00 70.20 S ATOM 0 H CYS A 318 -6.404 -1.333 -0.194 1.00 61.20 H new ATOM 0 HA CYS A 318 -5.547 1.117 1.147 1.00 41.33 H new ATOM 0 HB2 CYS A 318 -4.414 -1.039 1.586 1.00 61.41 H new ATOM 0 HB3 CYS A 318 -4.028 -1.197 -0.116 1.00 61.41 H new ATOM 322 N ARG A 319 -5.198 2.530 -0.844 1.00 23.41 N ATOM 323 CA ARG A 319 -4.940 3.402 -1.983 1.00 71.11 C ATOM 324 C ARG A 319 -3.563 3.127 -2.579 1.00 72.44 C ATOM 325 O ARG A 319 -3.398 3.096 -3.799 1.00 71.32 O ATOM 326 CB ARG A 319 -5.041 4.870 -1.561 1.00 61.14 C ATOM 327 CG ARG A 319 -5.509 5.792 -2.675 1.00 32.01 C ATOM 328 CD ARG A 319 -5.960 7.138 -2.129 1.00 34.32 C ATOM 329 NE ARG A 319 -7.191 7.028 -1.351 1.00 13.42 N ATOM 330 CZ ARG A 319 -8.390 6.845 -1.894 1.00 72.53 C ATOM 331 NH1 ARG A 319 -8.518 6.751 -3.210 1.00 71.10 N ATOM 332 NH2 ARG A 319 -9.463 6.754 -1.119 1.00 52.21 N ATOM 0 H ARG A 319 -5.477 3.018 0.007 1.00 23.41 H new ATOM 0 HA ARG A 319 -5.693 3.196 -2.744 1.00 71.11 H new ATOM 0 HB2 ARG A 319 -5.730 4.951 -0.720 1.00 61.14 H new ATOM 0 HB3 ARG A 319 -4.066 5.206 -1.208 1.00 61.14 H new ATOM 0 HG2 ARG A 319 -4.700 5.940 -3.390 1.00 32.01 H new ATOM 0 HG3 ARG A 319 -6.331 5.323 -3.216 1.00 32.01 H new ATOM 0 HD2 ARG A 319 -5.172 7.558 -1.504 1.00 34.32 H new ATOM 0 HD3 ARG A 319 -6.114 7.831 -2.956 1.00 34.32 H new ATOM 0 HE ARG A 319 -7.127 7.095 -0.335 1.00 13.42 H new ATOM 0 HH11 ARG A 319 -7.695 6.819 -3.809 1.00 71.10 H new ATOM 0 HH12 ARG A 319 -9.440 6.611 -3.624 1.00 71.10 H new ATOM 0 HH21 ARG A 319 -9.368 6.825 -0.106 1.00 52.21 H new ATOM 0 HH22 ARG A 319 -10.383 6.614 -1.536 1.00 52.21 H new ATOM 346 N PHE A 320 -2.577 2.926 -1.712 1.00 1.42 N ATOM 347 CA PHE A 320 -1.214 2.655 -2.152 1.00 33.23 C ATOM 348 C PHE A 320 -1.100 1.247 -2.732 1.00 12.42 C ATOM 349 O PHE A 320 -2.035 0.451 -2.647 1.00 52.05 O ATOM 350 CB PHE A 320 -0.236 2.818 -0.987 1.00 31.13 C ATOM 351 CG PHE A 320 0.396 4.179 -0.921 1.00 73.22 C ATOM 352 CD1 PHE A 320 -0.363 5.295 -0.607 1.00 43.52 C ATOM 353 CD2 PHE A 320 1.748 4.342 -1.173 1.00 3.12 C ATOM 354 CE1 PHE A 320 0.216 6.549 -0.547 1.00 43.23 C ATOM 355 CE2 PHE A 320 2.333 5.593 -1.114 1.00 21.42 C ATOM 356 CZ PHE A 320 1.566 6.697 -0.800 1.00 45.42 C ATOM 0 H PHE A 320 -2.697 2.946 -0.699 1.00 1.42 H new ATOM 0 HA PHE A 320 -0.962 3.373 -2.932 1.00 33.23 H new ATOM 0 HB2 PHE A 320 -0.762 2.625 -0.052 1.00 31.13 H new ATOM 0 HB3 PHE A 320 0.548 2.066 -1.073 1.00 31.13 H new ATOM 0 HD1 PHE A 320 -1.418 5.184 -0.407 1.00 43.52 H new ATOM 0 HD2 PHE A 320 2.353 3.481 -1.419 1.00 3.12 H new ATOM 0 HE1 PHE A 320 -0.386 7.412 -0.303 1.00 43.23 H new ATOM 0 HE2 PHE A 320 3.388 5.707 -1.313 1.00 21.42 H new ATOM 0 HZ PHE A 320 2.021 7.675 -0.752 1.00 45.42 H new ATOM 366 N PHE A 321 0.053 0.949 -3.322 1.00 32.14 N ATOM 367 CA PHE A 321 0.290 -0.361 -3.918 1.00 35.33 C ATOM 368 C PHE A 321 0.921 -1.313 -2.906 1.00 43.24 C ATOM 369 O PHE A 321 1.952 -1.005 -2.308 1.00 21.04 O ATOM 370 CB PHE A 321 1.193 -0.230 -5.145 1.00 64.25 C ATOM 371 CG PHE A 321 0.958 -1.294 -6.179 1.00 21.51 C ATOM 372 CD1 PHE A 321 1.465 -2.573 -6.004 1.00 10.12 C ATOM 373 CD2 PHE A 321 0.231 -1.018 -7.325 1.00 63.11 C ATOM 374 CE1 PHE A 321 1.251 -3.555 -6.952 1.00 71.05 C ATOM 375 CE2 PHE A 321 0.013 -1.996 -8.277 1.00 74.31 C ATOM 376 CZ PHE A 321 0.525 -3.265 -8.091 1.00 75.41 C ATOM 0 H PHE A 321 0.837 1.596 -3.400 1.00 32.14 H new ATOM 0 HA PHE A 321 -0.671 -0.772 -4.226 1.00 35.33 H new ATOM 0 HB2 PHE A 321 1.035 0.748 -5.599 1.00 64.25 H new ATOM 0 HB3 PHE A 321 2.234 -0.269 -4.826 1.00 64.25 H new ATOM 0 HD1 PHE A 321 2.034 -2.804 -5.116 1.00 10.12 H new ATOM 0 HD2 PHE A 321 -0.170 -0.027 -7.477 1.00 63.11 H new ATOM 0 HE1 PHE A 321 1.650 -4.547 -6.803 1.00 71.05 H new ATOM 0 HE2 PHE A 321 -0.557 -1.768 -9.165 1.00 74.31 H new ATOM 0 HZ PHE A 321 0.358 -4.030 -8.835 1.00 75.41 H new ATOM 386 N HIS A 322 0.295 -2.470 -2.720 1.00 2.10 N ATOM 387 CA HIS A 322 0.795 -3.468 -1.781 1.00 22.23 C ATOM 388 C HIS A 322 1.767 -4.423 -2.469 1.00 0.54 C ATOM 389 O HIS A 322 1.737 -4.607 -3.686 1.00 11.24 O ATOM 390 CB HIS A 322 -0.366 -4.254 -1.174 1.00 35.15 C ATOM 391 CG HIS A 322 -0.955 -3.609 0.044 1.00 63.43 C ATOM 392 ND1 HIS A 322 -0.654 -4.011 1.328 1.00 23.41 N ATOM 393 CD2 HIS A 322 -1.829 -2.583 0.168 1.00 73.52 C ATOM 394 CE1 HIS A 322 -1.320 -3.263 2.189 1.00 45.33 C ATOM 395 NE2 HIS A 322 -2.039 -2.388 1.510 1.00 14.02 N ATOM 0 H HIS A 322 -0.560 -2.740 -3.207 1.00 2.10 H new ATOM 0 HA HIS A 322 1.327 -2.947 -0.985 1.00 22.23 H new ATOM 0 HB2 HIS A 322 -1.146 -4.372 -1.926 1.00 35.15 H new ATOM 0 HB3 HIS A 322 -0.020 -5.254 -0.914 1.00 35.15 H new ATOM 0 HD2 HIS A 322 -2.277 -2.022 -0.639 1.00 73.52 H new ATOM 0 HE1 HIS A 322 -1.283 -3.352 3.265 1.00 45.33 H new ATOM 0 HE2 HIS A 322 -2.652 -1.681 1.917 1.00 14.02 H new ATOM 404 N PRO A 323 2.650 -5.043 -1.673 1.00 31.55 N ATOM 405 CA PRO A 323 3.647 -5.990 -2.183 1.00 42.41 C ATOM 406 C PRO A 323 3.017 -7.291 -2.666 1.00 63.44 C ATOM 407 O PRO A 323 3.497 -7.908 -3.616 1.00 51.35 O ATOM 408 CB PRO A 323 4.545 -6.247 -0.971 1.00 12.23 C ATOM 409 CG PRO A 323 3.677 -5.971 0.209 1.00 65.24 C ATOM 410 CD PRO A 323 2.742 -4.871 -0.213 1.00 70.44 C ATOM 0 HA PRO A 323 4.179 -5.595 -3.048 1.00 42.41 H new ATOM 0 HB2 PRO A 323 4.912 -7.273 -0.961 1.00 12.23 H new ATOM 0 HB3 PRO A 323 5.419 -5.596 -0.981 1.00 12.23 H new ATOM 0 HG2 PRO A 323 3.123 -6.863 0.503 1.00 65.24 H new ATOM 0 HG3 PRO A 323 4.273 -5.668 1.070 1.00 65.24 H new ATOM 0 HD2 PRO A 323 1.767 -4.967 0.265 1.00 70.44 H new ATOM 0 HD3 PRO A 323 3.132 -3.888 0.052 1.00 70.44 H new ATOM 418 N GLU A 324 1.941 -7.703 -2.005 1.00 35.51 N ATOM 419 CA GLU A 324 1.246 -8.934 -2.368 1.00 4.22 C ATOM 420 C GLU A 324 -0.077 -8.626 -3.062 1.00 35.00 C ATOM 421 O GLU A 324 -0.570 -9.421 -3.862 1.00 62.43 O ATOM 422 CB GLU A 324 0.996 -9.790 -1.125 1.00 63.22 C ATOM 423 CG GLU A 324 2.262 -10.131 -0.356 1.00 60.14 C ATOM 424 CD GLU A 324 2.974 -11.348 -0.914 1.00 43.24 C ATOM 425 OE1 GLU A 324 4.145 -11.572 -0.542 1.00 72.11 O ATOM 426 OE2 GLU A 324 2.361 -12.076 -1.723 1.00 51.41 O ATOM 0 H GLU A 324 1.531 -7.204 -1.216 1.00 35.51 H new ATOM 0 HA GLU A 324 1.879 -9.489 -3.060 1.00 4.22 H new ATOM 0 HB2 GLU A 324 0.310 -9.262 -0.463 1.00 63.22 H new ATOM 0 HB3 GLU A 324 0.502 -10.715 -1.424 1.00 63.22 H new ATOM 0 HG2 GLU A 324 2.938 -9.276 -0.380 1.00 60.14 H new ATOM 0 HG3 GLU A 324 2.011 -10.309 0.689 1.00 60.14 H new ATOM 434 N ARG A 325 -0.649 -7.468 -2.748 1.00 5.20 N ATOM 435 CA ARG A 325 -1.916 -7.056 -3.339 1.00 40.02 C ATOM 436 C ARG A 325 -1.733 -5.813 -4.206 1.00 62.42 C ATOM 437 O ARG A 325 -0.771 -5.059 -4.058 1.00 61.54 O ATOM 438 CB ARG A 325 -2.948 -6.780 -2.245 1.00 1.33 C ATOM 439 CG ARG A 325 -3.635 -8.033 -1.726 1.00 54.43 C ATOM 440 CD ARG A 325 -4.601 -8.604 -2.752 1.00 65.44 C ATOM 441 NE ARG A 325 -5.834 -7.827 -2.836 1.00 42.02 N ATOM 442 CZ ARG A 325 -6.684 -7.905 -3.854 1.00 51.11 C ATOM 443 NH1 ARG A 325 -6.435 -8.722 -4.868 1.00 55.44 N ATOM 444 NH2 ARG A 325 -7.786 -7.166 -3.858 1.00 73.33 N ATOM 0 H ARG A 325 -0.255 -6.798 -2.087 1.00 5.20 H new ATOM 0 HA ARG A 325 -2.275 -7.869 -3.970 1.00 40.02 H new ATOM 0 HB2 ARG A 325 -2.457 -6.274 -1.414 1.00 1.33 H new ATOM 0 HB3 ARG A 325 -3.703 -6.096 -2.633 1.00 1.33 H new ATOM 0 HG2 ARG A 325 -2.885 -8.783 -1.474 1.00 54.43 H new ATOM 0 HG3 ARG A 325 -4.174 -7.800 -0.808 1.00 54.43 H new ATOM 0 HD2 ARG A 325 -4.120 -8.626 -3.730 1.00 65.44 H new ATOM 0 HD3 ARG A 325 -4.840 -9.635 -2.491 1.00 65.44 H new ATOM 0 HE ARG A 325 -6.055 -7.189 -2.071 1.00 42.02 H new ATOM 0 HH11 ARG A 325 -5.589 -9.292 -4.868 1.00 55.44 H new ATOM 0 HH12 ARG A 325 -7.089 -8.780 -5.649 1.00 55.44 H new ATOM 0 HH21 ARG A 325 -7.981 -6.537 -3.079 1.00 73.33 H new ATOM 0 HH22 ARG A 325 -8.438 -7.227 -4.640 1.00 73.33 H new ATOM 458 N PRO A 326 -2.678 -5.594 -5.133 1.00 62.20 N ATOM 459 CA PRO A 326 -2.643 -4.444 -6.042 1.00 11.43 C ATOM 460 C PRO A 326 -2.906 -3.126 -5.320 1.00 33.44 C ATOM 461 O PRO A 326 -2.934 -3.076 -4.091 1.00 35.44 O ATOM 462 CB PRO A 326 -3.767 -4.743 -7.036 1.00 12.12 C ATOM 463 CG PRO A 326 -4.706 -5.629 -6.291 1.00 3.15 C ATOM 464 CD PRO A 326 -3.852 -6.451 -5.365 1.00 14.42 C ATOM 0 HA PRO A 326 -1.665 -4.322 -6.508 1.00 11.43 H new ATOM 0 HB2 PRO A 326 -4.261 -3.828 -7.362 1.00 12.12 H new ATOM 0 HB3 PRO A 326 -3.384 -5.235 -7.930 1.00 12.12 H new ATOM 0 HG2 PRO A 326 -5.435 -5.043 -5.732 1.00 3.15 H new ATOM 0 HG3 PRO A 326 -5.266 -6.267 -6.975 1.00 3.15 H new ATOM 0 HD2 PRO A 326 -4.373 -6.680 -4.435 1.00 14.42 H new ATOM 0 HD3 PRO A 326 -3.572 -7.403 -5.816 1.00 14.42 H new ATOM 472 N SER A 327 -3.099 -2.062 -6.093 1.00 24.33 N ATOM 473 CA SER A 327 -3.357 -0.743 -5.526 1.00 31.42 C ATOM 474 C SER A 327 -4.526 -0.792 -4.548 1.00 33.44 C ATOM 475 O SER A 327 -5.611 -1.231 -4.925 1.00 72.12 O ATOM 476 CB SER A 327 -3.651 0.264 -6.639 1.00 1.51 C ATOM 477 OG SER A 327 -4.072 1.507 -6.104 1.00 21.34 O ATOM 0 H SER A 327 -3.082 -2.087 -7.113 1.00 24.33 H new ATOM 0 HA SER A 327 -2.466 -0.426 -4.984 1.00 31.42 H new ATOM 0 HB2 SER A 327 -2.758 0.410 -7.247 1.00 1.51 H new ATOM 0 HB3 SER A 327 -4.424 -0.132 -7.298 1.00 1.51 H new ATOM 0 HG SER A 327 -3.578 1.692 -5.278 1.00 21.34 H new TER 483 SER A 327 HETATM 484 ZN ZN A 400 -1.608 -0.726 2.722 1.00 63.14 ZN