USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 165 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -177:sc= 0 (180deg=-0.00208) USER MOD Single : A 16 SER OG : rot -97:sc= 1.17 USER MOD Single : A 17 GLN : amide:sc= 0.92 K(o=0.92,f=-6.4!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 175:sc= 1.17 (180deg=1.04) USER MOD Single : A 26 LYS NZ :NH3+ 178:sc= 1.32 (180deg=1.21) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.031 1.621 3.279 1.00 0.00 N ATOM 27 CA GLU A 3 5.932 2.665 2.250 1.00 0.00 C ATOM 28 C GLU A 3 6.055 2.047 0.842 1.00 0.00 C ATOM 29 O GLU A 3 6.795 1.080 0.648 1.00 0.00 O ATOM 30 CB GLU A 3 7.004 3.730 2.553 1.00 0.00 C ATOM 31 CG GLU A 3 7.051 4.934 1.595 1.00 0.00 C ATOM 32 CD GLU A 3 7.933 4.747 0.351 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.821 3.868 0.337 1.00 0.00 O ATOM 34 OE2 GLU A 3 7.790 5.534 -0.610 1.00 0.00 O ATOM 0 HA GLU A 3 4.957 3.151 2.268 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.842 4.102 3.564 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.981 3.246 2.544 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.035 5.159 1.270 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.409 5.803 2.147 1.00 0.00 H new ATOM 41 N CYS A 4 5.297 2.562 -0.137 1.00 0.00 N ATOM 42 CA CYS A 4 5.259 1.982 -1.482 1.00 0.00 C ATOM 43 C CYS A 4 6.615 2.108 -2.194 1.00 0.00 C ATOM 44 O CYS A 4 6.976 3.199 -2.636 1.00 0.00 O ATOM 45 CB CYS A 4 4.176 2.632 -2.341 1.00 0.00 C ATOM 46 SG CYS A 4 2.494 2.650 -1.697 1.00 0.00 S ATOM 0 H CYS A 4 4.701 3.382 -0.019 1.00 0.00 H new ATOM 0 HA CYS A 4 5.026 0.925 -1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.473 3.663 -2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.161 2.122 -3.304 1.00 0.00 H new ATOM 51 N VAL A 5 7.336 0.993 -2.362 1.00 0.00 N ATOM 52 CA VAL A 5 8.702 0.898 -2.900 1.00 0.00 C ATOM 53 C VAL A 5 8.761 1.456 -4.324 1.00 0.00 C ATOM 54 O VAL A 5 8.510 0.758 -5.308 1.00 0.00 O ATOM 55 CB VAL A 5 9.233 -0.550 -2.812 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.686 -0.645 -3.307 1.00 0.00 C ATOM 57 CG2 VAL A 5 9.205 -1.062 -1.364 1.00 0.00 C ATOM 0 H VAL A 5 6.961 0.078 -2.112 1.00 0.00 H new ATOM 0 HA VAL A 5 9.362 1.512 -2.287 1.00 0.00 H new ATOM 0 HB VAL A 5 8.582 -1.156 -3.442 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.029 -1.677 -3.232 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.738 -0.320 -4.346 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.322 -0.006 -2.694 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.584 -2.083 -1.332 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.830 -0.423 -0.740 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.181 -1.043 -0.991 1.00 0.00 H new ATOM 67 N ARG A 6 8.996 2.770 -4.419 1.00 0.00 N ATOM 68 CA ARG A 6 8.757 3.623 -5.591 1.00 0.00 C ATOM 69 C ARG A 6 7.432 3.264 -6.286 1.00 0.00 C ATOM 70 O ARG A 6 7.365 3.114 -7.508 1.00 0.00 O ATOM 71 CB ARG A 6 9.988 3.633 -6.520 1.00 0.00 C ATOM 72 CG ARG A 6 11.349 3.844 -5.822 1.00 0.00 C ATOM 73 CD ARG A 6 11.441 5.054 -4.870 1.00 0.00 C ATOM 74 NE ARG A 6 11.548 4.626 -3.458 1.00 0.00 N ATOM 75 CZ ARG A 6 10.629 4.677 -2.500 1.00 0.00 C ATOM 76 NH1 ARG A 6 9.498 5.325 -2.637 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.821 4.017 -1.387 1.00 0.00 N ATOM 0 H ARG A 6 9.380 3.298 -3.635 1.00 0.00 H new ATOM 0 HA ARG A 6 8.630 4.655 -5.263 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.020 2.687 -7.061 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.855 4.420 -7.262 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.588 2.943 -5.257 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.116 3.952 -6.589 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.307 5.661 -5.134 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.560 5.684 -4.995 1.00 0.00 H new ATOM 0 HE ARG A 6 12.451 4.239 -3.182 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.294 5.817 -3.507 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.821 5.337 -1.874 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.671 3.468 -1.260 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.120 4.051 -0.647 1.00 0.00 H new ATOM 91 N GLY A 7 6.381 3.054 -5.486 1.00 0.00 N ATOM 92 CA GLY A 7 5.034 2.671 -5.917 1.00 0.00 C ATOM 93 C GLY A 7 4.725 1.164 -5.912 1.00 0.00 C ATOM 94 O GLY A 7 3.556 0.814 -6.061 1.00 0.00 O ATOM 0 H GLY A 7 6.451 3.151 -4.473 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.312 3.171 -5.272 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.876 3.050 -6.927 1.00 0.00 H new ATOM 98 N ARG A 8 5.712 0.267 -5.745 1.00 0.00 N ATOM 99 CA ARG A 8 5.477 -1.182 -5.651 1.00 0.00 C ATOM 100 C ARG A 8 5.109 -1.599 -4.220 1.00 0.00 C ATOM 101 O ARG A 8 5.446 -0.913 -3.257 1.00 0.00 O ATOM 102 CB ARG A 8 6.723 -1.962 -6.113 1.00 0.00 C ATOM 103 CG ARG A 8 6.956 -2.008 -7.635 1.00 0.00 C ATOM 104 CD ARG A 8 7.893 -0.924 -8.198 1.00 0.00 C ATOM 105 NE ARG A 8 7.242 0.376 -8.445 1.00 0.00 N ATOM 106 CZ ARG A 8 6.385 0.694 -9.406 1.00 0.00 C ATOM 107 NH1 ARG A 8 5.921 -0.185 -10.263 1.00 0.00 N ATOM 108 NH2 ARG A 8 5.990 1.938 -9.520 1.00 0.00 N ATOM 0 H ARG A 8 6.695 0.528 -5.671 1.00 0.00 H new ATOM 0 HA ARG A 8 4.638 -1.421 -6.305 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.601 -1.519 -5.643 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.646 -2.985 -5.745 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.364 -2.985 -7.893 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.991 -1.924 -8.135 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.718 -0.777 -7.501 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.325 -1.284 -9.132 1.00 0.00 H new ATOM 0 HE ARG A 8 7.481 1.125 -7.795 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.218 -1.159 -10.206 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.263 0.106 -10.986 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.341 2.646 -8.875 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.331 2.199 -10.254 1.00 0.00 H new ATOM 122 N CYS A 9 4.483 -2.774 -4.094 1.00 0.00 N ATOM 123 CA CYS A 9 4.140 -3.411 -2.822 1.00 0.00 C ATOM 124 C CYS A 9 4.318 -4.941 -2.891 1.00 0.00 C ATOM 125 O CYS A 9 4.212 -5.509 -3.981 1.00 0.00 O ATOM 126 CB CYS A 9 2.690 -3.058 -2.460 1.00 0.00 C ATOM 127 SG CYS A 9 2.434 -1.334 -1.985 1.00 0.00 S ATOM 0 H CYS A 9 4.192 -3.324 -4.902 1.00 0.00 H new ATOM 0 HA CYS A 9 4.815 -3.039 -2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.050 -3.285 -3.313 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.367 -3.699 -1.640 1.00 0.00 H new ATOM 132 N PRO A 10 4.556 -5.621 -1.750 1.00 0.00 N ATOM 133 CA PRO A 10 4.645 -7.080 -1.680 1.00 0.00 C ATOM 134 C PRO A 10 3.256 -7.744 -1.719 1.00 0.00 C ATOM 135 O PRO A 10 2.233 -7.066 -1.663 1.00 0.00 O ATOM 136 CB PRO A 10 5.362 -7.354 -0.352 1.00 0.00 C ATOM 137 CG PRO A 10 4.867 -6.219 0.541 1.00 0.00 C ATOM 138 CD PRO A 10 4.771 -5.041 -0.428 1.00 0.00 C ATOM 0 HA PRO A 10 5.179 -7.497 -2.534 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.101 -8.331 0.054 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.446 -7.335 -0.466 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.902 -6.451 0.992 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.560 -6.015 1.357 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.950 -4.378 -0.155 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.683 -4.444 -0.408 1.00 0.00 H new ATOM 146 N SER A 11 3.229 -9.083 -1.779 1.00 0.00 N ATOM 147 CA SER A 11 2.074 -9.984 -1.578 1.00 0.00 C ATOM 148 C SER A 11 0.725 -9.488 -2.124 1.00 0.00 C ATOM 149 O SER A 11 -0.313 -9.561 -1.458 1.00 0.00 O ATOM 150 CB SER A 11 1.988 -10.382 -0.099 1.00 0.00 C ATOM 151 OG SER A 11 3.218 -10.949 0.313 1.00 0.00 O ATOM 0 H SER A 11 4.078 -9.610 -1.985 1.00 0.00 H new ATOM 0 HA SER A 11 2.273 -10.861 -2.195 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.757 -9.508 0.510 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.179 -11.097 0.049 1.00 0.00 H new ATOM 0 HG SER A 11 3.162 -11.201 1.258 1.00 0.00 H new ATOM 157 N GLY A 12 0.755 -8.977 -3.360 1.00 0.00 N ATOM 158 CA GLY A 12 -0.380 -8.373 -4.065 1.00 0.00 C ATOM 159 C GLY A 12 -1.119 -7.297 -3.258 1.00 0.00 C ATOM 160 O GLY A 12 -2.344 -7.205 -3.345 1.00 0.00 O ATOM 0 H GLY A 12 1.608 -8.973 -3.920 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.023 -7.932 -4.996 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.086 -9.158 -4.335 1.00 0.00 H new ATOM 164 N MET A 13 -0.426 -6.567 -2.380 1.00 0.00 N ATOM 165 CA MET A 13 -1.002 -5.485 -1.588 1.00 0.00 C ATOM 166 C MET A 13 -1.251 -4.234 -2.439 1.00 0.00 C ATOM 167 O MET A 13 -0.642 -4.020 -3.487 1.00 0.00 O ATOM 168 CB MET A 13 -0.070 -5.136 -0.424 1.00 0.00 C ATOM 169 CG MET A 13 0.042 -6.245 0.626 1.00 0.00 C ATOM 170 SD MET A 13 1.153 -5.810 1.986 1.00 0.00 S ATOM 171 CE MET A 13 1.035 -7.322 2.973 1.00 0.00 C ATOM 0 H MET A 13 0.567 -6.716 -2.199 1.00 0.00 H new ATOM 0 HA MET A 13 -1.962 -5.830 -1.203 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.923 -4.918 -0.817 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.429 -4.226 0.057 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.948 -6.462 1.027 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.399 -7.157 0.148 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.621 -7.208 3.885 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.008 -7.507 3.232 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.421 -8.163 2.397 1.00 0.00 H new ATOM 181 N CYS A 14 -2.130 -3.379 -1.927 1.00 0.00 N ATOM 182 CA CYS A 14 -2.508 -2.104 -2.516 1.00 0.00 C ATOM 183 C CYS A 14 -1.545 -1.017 -2.038 1.00 0.00 C ATOM 184 O CYS A 14 -1.458 -0.774 -0.831 1.00 0.00 O ATOM 185 CB CYS A 14 -3.944 -1.762 -2.092 1.00 0.00 C ATOM 186 SG CYS A 14 -5.185 -2.969 -2.624 1.00 0.00 S ATOM 0 H CYS A 14 -2.619 -3.566 -1.051 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.459 -2.166 -3.603 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.979 -1.677 -1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.207 -0.785 -2.497 1.00 0.00 H new ATOM 191 N CYS A 15 -0.851 -0.348 -2.967 1.00 0.00 N ATOM 192 CA CYS A 15 -0.245 0.949 -2.678 1.00 0.00 C ATOM 193 C CYS A 15 -1.362 1.979 -2.463 1.00 0.00 C ATOM 194 O CYS A 15 -2.001 2.425 -3.415 1.00 0.00 O ATOM 195 CB CYS A 15 0.707 1.407 -3.788 1.00 0.00 C ATOM 196 SG CYS A 15 1.426 3.023 -3.388 1.00 0.00 S ATOM 0 H CYS A 15 -0.698 -0.684 -3.918 1.00 0.00 H new ATOM 0 HA CYS A 15 0.357 0.854 -1.775 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.501 0.672 -3.919 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.169 1.467 -4.734 1.00 0.00 H new ATOM 201 N SER A 16 -1.644 2.289 -1.198 1.00 0.00 N ATOM 202 CA SER A 16 -2.748 3.163 -0.815 1.00 0.00 C ATOM 203 C SER A 16 -2.472 4.648 -1.078 1.00 0.00 C ATOM 204 O SER A 16 -1.322 5.084 -1.175 1.00 0.00 O ATOM 205 CB SER A 16 -3.077 2.926 0.656 1.00 0.00 C ATOM 206 OG SER A 16 -2.037 3.376 1.502 1.00 0.00 O ATOM 0 H SER A 16 -1.107 1.937 -0.405 1.00 0.00 H new ATOM 0 HA SER A 16 -3.602 2.909 -1.443 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.003 3.443 0.910 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.249 1.863 0.824 1.00 0.00 H new ATOM 0 HG SER A 16 -1.463 2.620 1.746 1.00 0.00 H new ATOM 212 N GLN A 17 -3.539 5.454 -1.074 1.00 0.00 N ATOM 213 CA GLN A 17 -3.502 6.918 -1.168 1.00 0.00 C ATOM 214 C GLN A 17 -2.683 7.585 -0.047 1.00 0.00 C ATOM 215 O GLN A 17 -2.289 8.740 -0.171 1.00 0.00 O ATOM 216 CB GLN A 17 -4.939 7.479 -1.203 1.00 0.00 C ATOM 217 CG GLN A 17 -5.767 7.299 0.083 1.00 0.00 C ATOM 218 CD GLN A 17 -6.561 6.000 0.101 1.00 0.00 C ATOM 219 OE1 GLN A 17 -6.031 4.908 -0.046 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.861 6.078 0.290 1.00 0.00 N ATOM 0 H GLN A 17 -4.489 5.091 -1.002 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.988 7.161 -2.098 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.886 8.544 -1.431 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.474 7.003 -2.025 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.100 7.323 0.945 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.453 8.139 0.188 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.305 6.988 0.413 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.425 5.228 0.314 1.00 0.00 H new ATOM 255 N GLY A 19 0.315 6.494 0.719 1.00 0.00 N ATOM 256 CA GLY A 19 1.706 6.216 0.338 1.00 0.00 C ATOM 257 C GLY A 19 2.245 4.882 0.868 1.00 0.00 C ATOM 258 O GLY A 19 3.449 4.631 0.789 1.00 0.00 O ATOM 0 HA2 GLY A 19 1.781 6.220 -0.749 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.340 7.023 0.704 1.00 0.00 H new ATOM 262 N TYR A 20 1.371 4.027 1.416 1.00 0.00 N ATOM 263 CA TYR A 20 1.748 2.794 2.111 1.00 0.00 C ATOM 264 C TYR A 20 0.987 1.580 1.578 1.00 0.00 C ATOM 265 O TYR A 20 -0.186 1.678 1.206 1.00 0.00 O ATOM 266 CB TYR A 20 1.519 2.959 3.623 1.00 0.00 C ATOM 267 CG TYR A 20 2.643 3.676 4.348 1.00 0.00 C ATOM 268 CD1 TYR A 20 2.766 5.077 4.276 1.00 0.00 C ATOM 269 CD2 TYR A 20 3.581 2.933 5.087 1.00 0.00 C ATOM 270 CE1 TYR A 20 3.832 5.733 4.918 1.00 0.00 C ATOM 271 CE2 TYR A 20 4.646 3.581 5.741 1.00 0.00 C ATOM 272 CZ TYR A 20 4.777 4.983 5.651 1.00 0.00 C ATOM 273 OH TYR A 20 5.819 5.599 6.270 1.00 0.00 O ATOM 0 H TYR A 20 0.363 4.178 1.387 1.00 0.00 H new ATOM 0 HA TYR A 20 2.806 2.613 1.924 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.591 3.509 3.781 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.385 1.973 4.068 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.037 5.652 3.724 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.484 1.859 5.153 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.927 6.807 4.850 1.00 0.00 H new ATOM 0 HE2 TYR A 20 5.361 3.006 6.310 1.00 0.00 H new ATOM 0 HH TYR A 20 6.369 4.930 6.728 1.00 0.00 H new ATOM 283 N CYS A 21 1.662 0.433 1.596 1.00 0.00 N ATOM 284 CA CYS A 21 1.169 -0.876 1.199 1.00 0.00 C ATOM 285 C CYS A 21 0.256 -1.503 2.258 1.00 0.00 C ATOM 286 O CYS A 21 0.497 -1.358 3.459 1.00 0.00 O ATOM 287 CB CYS A 21 2.386 -1.784 0.990 1.00 0.00 C ATOM 288 SG CYS A 21 3.529 -1.192 -0.280 1.00 0.00 S ATOM 0 H CYS A 21 2.632 0.395 1.910 1.00 0.00 H new ATOM 0 HA CYS A 21 0.579 -0.765 0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.923 -1.878 1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.041 -2.782 0.718 1.00 0.00 H new ATOM 293 N GLY A 22 -0.729 -2.289 1.815 1.00 0.00 N ATOM 294 CA GLY A 22 -1.460 -3.223 2.671 1.00 0.00 C ATOM 295 C GLY A 22 -2.654 -3.887 1.981 1.00 0.00 C ATOM 296 O GLY A 22 -2.832 -3.779 0.766 1.00 0.00 O ATOM 0 H GLY A 22 -1.043 -2.294 0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.775 -3.997 3.016 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.812 -2.692 3.555 1.00 0.00 H new ATOM 300 N LYS A 23 -3.472 -4.577 2.779 1.00 0.00 N ATOM 301 CA LYS A 23 -4.782 -5.134 2.416 1.00 0.00 C ATOM 302 C LYS A 23 -5.814 -4.717 3.476 1.00 0.00 C ATOM 303 O LYS A 23 -5.437 -4.356 4.590 1.00 0.00 O ATOM 304 CB LYS A 23 -4.679 -6.667 2.284 1.00 0.00 C ATOM 305 CG LYS A 23 -4.182 -7.138 0.904 1.00 0.00 C ATOM 306 CD LYS A 23 -3.936 -8.660 0.914 1.00 0.00 C ATOM 307 CE LYS A 23 -4.101 -9.343 -0.453 1.00 0.00 C ATOM 308 NZ LYS A 23 -3.021 -9.034 -1.420 1.00 0.00 N ATOM 0 H LYS A 23 -3.227 -4.774 3.749 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.107 -4.745 1.451 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.003 -7.044 3.052 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.658 -7.106 2.477 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.918 -6.887 0.140 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.261 -6.616 0.644 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.927 -8.849 1.281 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.625 -9.122 1.622 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.143 -10.422 -0.305 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.056 -9.043 -0.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.158 -9.596 -2.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.047 -8.022 -1.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.100 -9.267 -0.998 1.00 0.00 H new ATOM 322 N GLY A 24 -7.104 -4.766 3.130 1.00 0.00 N ATOM 323 CA GLY A 24 -8.195 -4.273 3.973 1.00 0.00 C ATOM 324 C GLY A 24 -8.491 -2.777 3.750 1.00 0.00 C ATOM 325 O GLY A 24 -7.741 -2.094 3.039 1.00 0.00 O ATOM 0 H GLY A 24 -7.423 -5.155 2.243 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.096 -4.852 3.769 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.942 -4.437 5.020 1.00 0.00 H new ATOM 329 N PRO A 25 -9.559 -2.234 4.372 1.00 0.00 N ATOM 330 CA PRO A 25 -10.110 -0.914 4.058 1.00 0.00 C ATOM 331 C PRO A 25 -9.100 0.234 4.038 1.00 0.00 C ATOM 332 O PRO A 25 -9.065 1.006 3.081 1.00 0.00 O ATOM 333 CB PRO A 25 -11.239 -0.680 5.064 1.00 0.00 C ATOM 334 CG PRO A 25 -11.729 -2.100 5.343 1.00 0.00 C ATOM 335 CD PRO A 25 -10.441 -2.920 5.309 1.00 0.00 C ATOM 0 HA PRO A 25 -10.468 -0.917 3.029 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.882 -0.188 5.969 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.028 -0.052 4.650 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.228 -2.172 6.309 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.442 -2.436 4.590 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.989 -2.980 6.299 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.637 -3.942 4.985 1.00 0.00 H new ATOM 343 N LYS A 26 -8.228 0.303 5.055 1.00 0.00 N ATOM 344 CA LYS A 26 -7.155 1.298 5.188 1.00 0.00 C ATOM 345 C LYS A 26 -6.061 1.221 4.113 1.00 0.00 C ATOM 346 O LYS A 26 -5.136 2.032 4.171 1.00 0.00 O ATOM 347 CB LYS A 26 -6.544 1.236 6.607 1.00 0.00 C ATOM 348 CG LYS A 26 -6.970 2.429 7.481 1.00 0.00 C ATOM 349 CD LYS A 26 -6.397 3.797 7.057 1.00 0.00 C ATOM 350 CE LYS A 26 -4.869 3.876 7.204 1.00 0.00 C ATOM 351 NZ LYS A 26 -4.170 3.882 5.897 1.00 0.00 N ATOM 0 H LYS A 26 -8.252 -0.355 5.834 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.631 2.266 5.028 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.848 0.308 7.091 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.457 1.214 6.531 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.058 2.492 7.475 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.668 2.230 8.509 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.668 3.993 6.020 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.856 4.580 7.660 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.607 4.779 7.756 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.520 3.029 7.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.145 3.970 6.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.369 2.994 5.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.505 4.686 5.328 1.00 0.00 H new ATOM 365 N TYR A 27 -6.146 0.295 3.153 1.00 0.00 N ATOM 366 CA TYR A 27 -5.197 0.196 2.044 1.00 0.00 C ATOM 367 C TYR A 27 -5.846 -0.077 0.682 1.00 0.00 C ATOM 368 O TYR A 27 -5.406 0.491 -0.312 1.00 0.00 O ATOM 369 CB TYR A 27 -4.148 -0.869 2.364 1.00 0.00 C ATOM 370 CG TYR A 27 -3.409 -0.639 3.670 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.325 0.257 3.715 1.00 0.00 C ATOM 372 CD2 TYR A 27 -3.801 -1.325 4.838 1.00 0.00 C ATOM 373 CE1 TYR A 27 -1.608 0.441 4.911 1.00 0.00 C ATOM 374 CE2 TYR A 27 -3.086 -1.152 6.038 1.00 0.00 C ATOM 375 CZ TYR A 27 -1.975 -0.278 6.069 1.00 0.00 C ATOM 376 OH TYR A 27 -1.227 -0.158 7.202 1.00 0.00 O ATOM 0 H TYR A 27 -6.881 -0.411 3.125 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.729 1.176 1.948 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.635 -1.843 2.401 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.423 -0.906 1.551 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.043 0.805 2.828 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.654 -1.987 4.812 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.778 1.131 4.943 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.384 -1.684 6.930 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.613 -0.716 7.909 1.00 0.00 H new ATOM 386 N CYS A 28 -6.885 -0.920 0.635 1.00 0.00 N ATOM 387 CA CYS A 28 -7.566 -1.352 -0.582 1.00 0.00 C ATOM 388 C CYS A 28 -9.033 -0.886 -0.670 1.00 0.00 C ATOM 389 O CYS A 28 -9.708 -1.214 -1.644 1.00 0.00 O ATOM 390 CB CYS A 28 -7.519 -2.886 -0.630 1.00 0.00 C ATOM 391 SG CYS A 28 -5.912 -3.693 -0.866 1.00 0.00 S ATOM 0 H CYS A 28 -7.286 -1.333 1.477 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.050 -0.897 -1.428 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.945 -3.260 0.301 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.176 -3.213 -1.436 1.00 0.00 H new