USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 216 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 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.002) USER MOD Single : A 38 HIS : no HD1:sc= 0.825 K(o=0.83,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 12 -9.981 -4.955 1.576 1.00 0.00 N ATOM 23 CA PRO A 12 -10.149 -6.401 1.474 1.00 0.00 C ATOM 24 C PRO A 12 -8.862 -7.153 1.873 1.00 0.00 C ATOM 25 O PRO A 12 -7.778 -6.558 1.873 1.00 0.00 O ATOM 26 CB PRO A 12 -10.536 -6.686 0.015 1.00 0.00 C ATOM 27 CG PRO A 12 -10.926 -5.321 -0.553 1.00 0.00 C ATOM 28 CD PRO A 12 -10.077 -4.349 0.260 1.00 0.00 C ATOM 0 HA PRO A 12 -10.919 -6.752 2.160 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.704 -7.123 -0.538 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.364 -7.392 -0.045 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.708 -5.251 -1.619 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.991 -5.124 -0.432 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.092 -4.214 -0.187 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.541 -3.364 0.310 1.00 0.00 H new ATOM 36 N PRO A 13 -8.934 -8.457 2.195 1.00 0.00 N ATOM 37 CA PRO A 13 -7.751 -9.261 2.485 1.00 0.00 C ATOM 38 C PRO A 13 -6.684 -9.201 1.398 1.00 0.00 C ATOM 39 O PRO A 13 -6.954 -9.196 0.192 1.00 0.00 O ATOM 40 CB PRO A 13 -8.256 -10.687 2.716 1.00 0.00 C ATOM 41 CG PRO A 13 -9.665 -10.447 3.248 1.00 0.00 C ATOM 42 CD PRO A 13 -10.137 -9.237 2.441 1.00 0.00 C ATOM 0 HA PRO A 13 -7.242 -8.866 3.364 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.262 -11.271 1.796 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.637 -11.227 3.432 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.308 -11.313 3.091 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.663 -10.242 4.319 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.606 -9.544 1.506 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.877 -8.658 2.994 1.00 0.00 H new ATOM 50 N GLY A 14 -5.445 -9.139 1.875 1.00 0.00 N ATOM 51 CA GLY A 14 -4.250 -8.967 1.061 1.00 0.00 C ATOM 52 C GLY A 14 -4.151 -7.616 0.335 1.00 0.00 C ATOM 53 O GLY A 14 -3.452 -7.544 -0.674 1.00 0.00 O ATOM 0 H GLY A 14 -5.240 -9.210 2.872 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.374 -9.086 1.698 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.215 -9.765 0.319 1.00 0.00 H new ATOM 57 N GLN A 15 -4.819 -6.555 0.810 1.00 0.00 N ATOM 58 CA GLN A 15 -4.745 -5.185 0.297 1.00 0.00 C ATOM 59 C GLN A 15 -4.518 -4.186 1.443 1.00 0.00 C ATOM 60 O GLN A 15 -5.251 -4.169 2.434 1.00 0.00 O ATOM 61 CB GLN A 15 -5.990 -4.829 -0.531 1.00 0.00 C ATOM 62 CG GLN A 15 -5.785 -5.228 -1.999 1.00 0.00 C ATOM 63 CD GLN A 15 -7.097 -5.498 -2.710 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.611 -4.698 -3.482 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.667 -6.660 -2.485 1.00 0.00 N ATOM 0 H GLN A 15 -5.457 -6.636 1.602 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.888 -5.120 -0.373 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.863 -5.341 -0.126 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.187 -3.759 -0.462 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.250 -4.433 -2.518 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.158 -6.118 -2.047 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.236 -7.323 -1.841 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.541 -6.899 -2.954 1.00 0.00 H new ATOM 74 N PHE A 16 -3.503 -3.337 1.284 1.00 0.00 N ATOM 75 CA PHE A 16 -3.135 -2.241 2.212 1.00 0.00 C ATOM 76 C PHE A 16 -3.098 -0.863 1.516 1.00 0.00 C ATOM 77 O PHE A 16 -3.066 -0.796 0.288 1.00 0.00 O ATOM 78 CB PHE A 16 -1.780 -2.560 2.875 1.00 0.00 C ATOM 79 CG PHE A 16 -0.577 -2.210 2.016 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.271 -2.999 0.901 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.184 -1.053 2.270 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.770 -2.642 0.036 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.209 -0.669 1.385 1.00 0.00 C ATOM 84 CZ PHE A 16 1.502 -1.469 0.263 1.00 0.00 C ATOM 0 H PHE A 16 -2.883 -3.387 0.476 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.909 -2.177 2.977 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.711 -2.017 3.818 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.746 -3.623 3.116 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.844 -3.893 0.706 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.020 -0.458 3.148 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.009 -3.272 -0.808 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.769 0.236 1.566 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.288 -1.179 -0.419 1.00 0.00 H new ATOM 94 N ARG A 17 -3.061 0.247 2.273 1.00 0.00 N ATOM 95 CA ARG A 17 -2.891 1.616 1.736 1.00 0.00 C ATOM 96 C ARG A 17 -1.492 2.197 1.966 1.00 0.00 C ATOM 97 O ARG A 17 -0.851 1.938 2.984 1.00 0.00 O ATOM 98 CB ARG A 17 -3.990 2.553 2.255 1.00 0.00 C ATOM 99 CG ARG A 17 -3.964 2.817 3.773 1.00 0.00 C ATOM 100 CD ARG A 17 -5.080 3.776 4.214 1.00 0.00 C ATOM 101 NE ARG A 17 -6.431 3.213 4.036 1.00 0.00 N ATOM 102 CZ ARG A 17 -7.086 2.398 4.833 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.574 1.911 5.925 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.300 2.054 4.535 1.00 0.00 N ATOM 0 H ARG A 17 -3.149 0.223 3.289 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.995 1.533 0.654 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.907 3.507 1.735 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.960 2.130 1.992 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.067 1.872 4.306 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.997 3.236 4.051 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.936 4.034 5.263 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.001 4.702 3.645 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.920 3.492 3.185 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.622 2.158 6.197 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.124 1.282 6.510 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.739 2.415 3.688 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.816 1.422 5.147 1.00 0.00 H new ATOM 118 N CYS A 18 -1.047 3.011 1.010 1.00 0.00 N ATOM 119 CA CYS A 18 0.310 3.558 0.930 1.00 0.00 C ATOM 120 C CYS A 18 0.484 4.923 1.617 1.00 0.00 C ATOM 121 O CYS A 18 0.854 5.016 2.790 1.00 0.00 O ATOM 122 CB CYS A 18 0.708 3.620 -0.552 1.00 0.00 C ATOM 123 SG CYS A 18 1.381 2.076 -1.187 1.00 0.00 S ATOM 0 H CYS A 18 -1.642 3.320 0.241 1.00 0.00 H new ATOM 0 HA CYS A 18 0.973 2.894 1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.166 3.895 -1.142 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.446 4.411 -0.688 1.00 0.00 H new ATOM 128 N SER A 19 0.254 5.984 0.847 1.00 0.00 N ATOM 129 CA SER A 19 0.744 7.359 1.086 1.00 0.00 C ATOM 130 C SER A 19 -0.280 8.315 1.699 1.00 0.00 C ATOM 131 O SER A 19 -0.163 9.541 1.653 1.00 0.00 O ATOM 132 CB SER A 19 1.375 7.914 -0.197 1.00 0.00 C ATOM 133 OG SER A 19 0.439 7.880 -1.266 1.00 0.00 O ATOM 0 H SER A 19 -0.305 5.916 -0.004 1.00 0.00 H new ATOM 0 HA SER A 19 1.508 7.285 1.860 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.710 8.938 -0.031 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.257 7.329 -0.459 1.00 0.00 H new ATOM 0 HG SER A 19 0.856 8.239 -2.077 1.00 0.00 H new ATOM 139 N GLU A 20 -1.273 7.711 2.330 1.00 0.00 N ATOM 140 CA GLU A 20 -2.393 8.335 3.031 1.00 0.00 C ATOM 141 C GLU A 20 -2.764 7.511 4.288 1.00 0.00 C ATOM 142 O GLU A 20 -3.083 6.323 4.159 1.00 0.00 O ATOM 143 CB GLU A 20 -3.547 8.474 2.032 1.00 0.00 C ATOM 144 CG GLU A 20 -4.758 9.212 2.618 1.00 0.00 C ATOM 145 CD GLU A 20 -5.763 9.606 1.516 1.00 0.00 C ATOM 146 OE1 GLU A 20 -6.260 8.719 0.779 1.00 0.00 O ATOM 147 OE2 GLU A 20 -6.056 10.820 1.367 1.00 0.00 O ATOM 0 H GLU A 20 -1.325 6.693 2.371 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.134 9.329 3.397 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.195 9.008 1.149 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.857 7.482 1.702 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.252 8.577 3.353 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.422 10.106 3.143 1.00 0.00 H new ATOM 154 N PRO A 21 -2.668 8.082 5.508 1.00 0.00 N ATOM 155 CA PRO A 21 -2.903 7.368 6.769 1.00 0.00 C ATOM 156 C PRO A 21 -4.397 7.102 7.052 1.00 0.00 C ATOM 157 O PRO A 21 -5.269 7.638 6.356 1.00 0.00 O ATOM 158 CB PRO A 21 -2.284 8.275 7.844 1.00 0.00 C ATOM 159 CG PRO A 21 -2.475 9.678 7.274 1.00 0.00 C ATOM 160 CD PRO A 21 -2.278 9.460 5.776 1.00 0.00 C ATOM 0 HA PRO A 21 -2.458 6.373 6.743 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -2.786 8.160 8.805 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.230 8.046 8.005 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -3.465 10.075 7.499 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.749 10.382 7.680 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.887 10.156 5.199 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.240 9.633 5.491 1.00 0.00 H new ATOM 224 N GLU A 27 -8.091 4.542 -0.965 1.00 0.00 N ATOM 225 CA GLU A 27 -7.960 3.281 -1.683 1.00 0.00 C ATOM 226 C GLU A 27 -6.525 2.750 -1.576 1.00 0.00 C ATOM 227 O GLU A 27 -5.593 3.418 -1.116 1.00 0.00 O ATOM 228 CB GLU A 27 -8.424 3.442 -3.145 1.00 0.00 C ATOM 229 CG GLU A 27 -7.566 4.410 -3.976 1.00 0.00 C ATOM 230 CD GLU A 27 -8.136 4.563 -5.399 1.00 0.00 C ATOM 231 OE1 GLU A 27 -7.799 3.741 -6.288 1.00 0.00 O ATOM 232 OE2 GLU A 27 -8.922 5.512 -5.647 1.00 0.00 O ATOM 0 HA GLU A 27 -8.610 2.537 -1.223 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.417 2.464 -3.626 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.456 3.793 -3.150 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -7.531 5.383 -3.487 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -6.541 4.042 -4.028 1.00 0.00 H new ATOM 239 N CYS A 28 -6.392 1.493 -1.964 1.00 0.00 N ATOM 240 CA CYS A 28 -5.375 0.552 -1.547 1.00 0.00 C ATOM 241 C CYS A 28 -4.616 -0.060 -2.741 1.00 0.00 C ATOM 242 O CYS A 28 -4.889 0.240 -3.908 1.00 0.00 O ATOM 243 CB CYS A 28 -6.148 -0.525 -0.781 1.00 0.00 C ATOM 244 SG CYS A 28 -7.240 0.063 0.542 1.00 0.00 S ATOM 0 H CYS A 28 -7.043 1.076 -2.629 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.607 1.035 -0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.748 -1.090 -1.495 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.429 -1.221 -0.348 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.830 -0.952 1.101 1.00 0.00 H new ATOM 249 N TYR A 29 -3.690 -0.967 -2.439 1.00 0.00 N ATOM 250 CA TYR A 29 -2.896 -1.758 -3.380 1.00 0.00 C ATOM 251 C TYR A 29 -2.675 -3.162 -2.791 1.00 0.00 C ATOM 252 O TYR A 29 -2.772 -3.325 -1.567 1.00 0.00 O ATOM 253 CB TYR A 29 -1.544 -1.055 -3.634 1.00 0.00 C ATOM 254 CG TYR A 29 -1.603 0.356 -4.206 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.712 0.570 -5.596 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.517 1.465 -3.337 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.761 1.881 -6.110 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.569 2.777 -3.847 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.696 2.988 -5.237 1.00 0.00 C ATOM 260 OH TYR A 29 -1.746 4.252 -5.745 1.00 0.00 O ATOM 0 H TYR A 29 -3.458 -1.184 -1.470 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.422 -1.850 -4.331 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.998 -1.017 -2.692 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.961 -1.674 -4.316 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.758 -0.274 -6.268 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.411 1.307 -2.274 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.849 2.039 -7.175 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.512 3.621 -3.175 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.691 4.901 -5.013 1.00 0.00 H new ATOM 270 N PRO A 30 -2.400 -4.199 -3.604 1.00 0.00 N ATOM 271 CA PRO A 30 -2.134 -5.535 -3.076 1.00 0.00 C ATOM 272 C PRO A 30 -0.915 -5.553 -2.153 1.00 0.00 C ATOM 273 O PRO A 30 0.067 -4.863 -2.398 1.00 0.00 O ATOM 274 CB PRO A 30 -1.890 -6.433 -4.289 1.00 0.00 C ATOM 275 CG PRO A 30 -2.461 -5.649 -5.471 1.00 0.00 C ATOM 276 CD PRO A 30 -2.266 -4.193 -5.054 1.00 0.00 C ATOM 0 HA PRO A 30 -2.977 -5.878 -2.476 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.828 -6.636 -4.424 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.387 -7.396 -4.175 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.933 -5.876 -6.397 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.513 -5.882 -5.638 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.288 -3.822 -5.359 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.011 -3.546 -5.517 1.00 0.00 H new ATOM 284 N GLN A 31 -0.914 -6.429 -1.156 1.00 0.00 N ATOM 285 CA GLN A 31 0.271 -6.759 -0.348 1.00 0.00 C ATOM 286 C GLN A 31 1.261 -7.673 -1.090 1.00 0.00 C ATOM 287 O GLN A 31 2.348 -7.969 -0.599 1.00 0.00 O ATOM 288 CB GLN A 31 -0.161 -7.407 0.978 1.00 0.00 C ATOM 289 CG GLN A 31 -0.973 -6.461 1.877 1.00 0.00 C ATOM 290 CD GLN A 31 -1.625 -7.160 3.073 1.00 0.00 C ATOM 291 OE1 GLN A 31 -2.788 -6.945 3.384 1.00 0.00 O ATOM 292 NE2 GLN A 31 -0.928 -8.019 3.788 1.00 0.00 N ATOM 0 H GLN A 31 -1.748 -6.944 -0.875 1.00 0.00 H new ATOM 0 HA GLN A 31 0.794 -5.824 -0.148 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.756 -8.295 0.764 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.725 -7.740 1.518 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.318 -5.670 2.242 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.749 -5.983 1.279 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.044 -8.214 3.547 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.360 -8.490 4.583 1.00 0.00 H new ATOM 301 N ASP A 32 0.928 -8.073 -2.316 1.00 0.00 N ATOM 302 CA ASP A 32 1.900 -8.503 -3.318 1.00 0.00 C ATOM 303 C ASP A 32 2.875 -7.379 -3.674 1.00 0.00 C ATOM 304 O ASP A 32 4.070 -7.589 -3.873 1.00 0.00 O ATOM 305 CB ASP A 32 1.125 -8.946 -4.562 1.00 0.00 C ATOM 306 CG ASP A 32 1.963 -9.845 -5.485 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.326 -10.972 -5.068 1.00 0.00 O ATOM 308 OD2 ASP A 32 2.234 -9.440 -6.640 1.00 0.00 O ATOM 0 H ASP A 32 -0.037 -8.108 -2.645 1.00 0.00 H new ATOM 0 HA ASP A 32 2.494 -9.325 -2.919 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.227 -9.482 -4.255 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.798 -8.066 -5.116 1.00 0.00 H new ATOM 313 N TRP A 33 2.335 -6.163 -3.668 1.00 0.00 N ATOM 314 CA TRP A 33 3.006 -4.875 -3.761 1.00 0.00 C ATOM 315 C TRP A 33 3.322 -4.300 -2.382 1.00 0.00 C ATOM 316 O TRP A 33 3.159 -3.113 -2.116 1.00 0.00 O ATOM 317 CB TRP A 33 2.224 -3.884 -4.627 1.00 0.00 C ATOM 318 CG TRP A 33 1.727 -4.278 -5.994 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.788 -5.498 -6.580 1.00 0.00 C ATOM 320 CD2 TRP A 33 1.027 -3.422 -6.951 1.00 0.00 C ATOM 321 NE1 TRP A 33 1.135 -5.469 -7.798 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.622 -4.219 -8.063 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.685 -2.052 -6.983 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.132 -3.701 -9.127 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.051 -1.516 -8.059 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.482 -2.340 -9.114 1.00 0.00 C ATOM 0 H TRP A 33 1.325 -6.047 -3.591 1.00 0.00 H new ATOM 0 HA TRP A 33 3.959 -5.048 -4.261 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.355 -3.570 -4.049 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.855 -3.005 -4.757 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.275 -6.365 -6.158 1.00 0.00 H new ATOM 0 HE1 TRP A 33 1.045 -6.271 -8.421 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.991 -1.407 -6.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.439 -4.338 -9.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.286 -0.462 -8.073 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.081 -1.928 -9.913 1.00 0.00 H new ATOM 337 N LEU A 34 3.804 -5.186 -1.520 1.00 0.00 N ATOM 338 CA LEU A 34 4.491 -4.937 -0.257 1.00 0.00 C ATOM 339 C LEU A 34 5.743 -5.834 -0.219 1.00 0.00 C ATOM 340 O LEU A 34 5.643 -7.054 -0.083 1.00 0.00 O ATOM 341 CB LEU A 34 3.499 -5.182 0.898 1.00 0.00 C ATOM 342 CG LEU A 34 4.014 -4.713 2.268 1.00 0.00 C ATOM 343 CD1 LEU A 34 3.939 -3.193 2.407 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.162 -5.322 3.383 1.00 0.00 C ATOM 0 H LEU A 34 3.717 -6.186 -1.702 1.00 0.00 H new ATOM 0 HA LEU A 34 4.832 -3.907 -0.153 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.564 -4.668 0.676 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.273 -6.247 0.950 1.00 0.00 H new ATOM 0 HG LEU A 34 5.053 -5.035 2.347 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.311 -2.899 3.388 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.548 -2.726 1.633 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.904 -2.868 2.299 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.534 -4.985 4.351 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.126 -5.007 3.262 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.219 -6.409 3.332 1.00 0.00 H new ATOM 356 N CYS A 35 6.919 -5.230 -0.415 1.00 0.00 N ATOM 357 CA CYS A 35 8.197 -5.847 -0.747 1.00 0.00 C ATOM 358 C CYS A 35 8.092 -6.754 -1.984 1.00 0.00 C ATOM 359 O CYS A 35 8.248 -7.977 -1.928 1.00 0.00 O ATOM 360 CB CYS A 35 8.762 -6.466 0.509 1.00 0.00 C ATOM 361 SG CYS A 35 10.351 -7.306 0.436 1.00 0.00 S ATOM 0 H CYS A 35 7.003 -4.216 -0.338 1.00 0.00 H new ATOM 0 HA CYS A 35 8.929 -5.108 -1.074 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.842 -5.676 1.256 1.00 0.00 H new ATOM 0 HB3 CYS A 35 8.029 -7.182 0.880 1.00 0.00 H new ATOM 366 N ASP A 36 7.807 -6.123 -3.125 1.00 0.00 N ATOM 367 CA ASP A 36 7.831 -6.775 -4.444 1.00 0.00 C ATOM 368 C ASP A 36 9.261 -6.832 -5.023 1.00 0.00 C ATOM 369 O ASP A 36 9.519 -7.533 -6.004 1.00 0.00 O ATOM 370 CB ASP A 36 6.885 -6.021 -5.393 1.00 0.00 C ATOM 371 CG ASP A 36 6.668 -6.743 -6.738 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.373 -7.963 -6.748 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.759 -6.079 -7.799 1.00 0.00 O ATOM 0 H ASP A 36 7.550 -5.137 -3.164 1.00 0.00 H new ATOM 0 HA ASP A 36 7.492 -7.805 -4.334 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.921 -5.885 -4.902 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.289 -5.027 -5.583 1.00 0.00 H new ATOM 378 N GLY A 37 10.195 -6.082 -4.425 1.00 0.00 N ATOM 379 CA GLY A 37 11.525 -5.803 -4.984 1.00 0.00 C ATOM 380 C GLY A 37 11.559 -4.612 -5.949 1.00 0.00 C ATOM 381 O GLY A 37 12.559 -4.355 -6.624 1.00 0.00 O ATOM 0 H GLY A 37 10.044 -5.642 -3.517 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.219 -5.614 -4.165 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.882 -6.691 -5.506 1.00 0.00 H new ATOM 385 N HIS A 38 10.423 -3.927 -6.033 1.00 0.00 N ATOM 386 CA HIS A 38 10.052 -2.819 -6.895 1.00 0.00 C ATOM 387 C HIS A 38 9.093 -1.892 -6.121 1.00 0.00 C ATOM 388 O HIS A 38 8.059 -2.391 -5.670 1.00 0.00 O ATOM 389 CB HIS A 38 9.376 -3.431 -8.126 1.00 0.00 C ATOM 390 CG HIS A 38 8.561 -2.447 -8.928 1.00 0.00 C ATOM 391 ND1 HIS A 38 9.027 -1.500 -9.824 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.228 -2.228 -8.731 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.980 -0.708 -10.148 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.872 -1.149 -9.514 1.00 0.00 N ATOM 0 H HIS A 38 9.646 -4.170 -5.419 1.00 0.00 H new ATOM 0 HA HIS A 38 10.910 -2.223 -7.205 1.00 0.00 H new ATOM 0 HB2 HIS A 38 10.141 -3.865 -8.770 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.729 -4.247 -7.805 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.574 -2.793 -8.083 1.00 0.00 H new ATOM 0 HE1 HIS A 38 8.023 0.144 -10.810 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.936 -0.754 -9.599 1.00 0.00 H new ATOM 403 N PRO A 39 9.398 -0.594 -5.932 1.00 0.00 N ATOM 404 CA PRO A 39 8.502 0.314 -5.228 1.00 0.00 C ATOM 405 C PRO A 39 7.274 0.649 -6.063 1.00 0.00 C ATOM 406 O PRO A 39 7.349 0.729 -7.291 1.00 0.00 O ATOM 407 CB PRO A 39 9.269 1.599 -4.973 1.00 0.00 C ATOM 408 CG PRO A 39 10.579 1.481 -5.763 1.00 0.00 C ATOM 409 CD PRO A 39 10.500 0.148 -6.515 1.00 0.00 C ATOM 0 HA PRO A 39 8.167 -0.160 -4.305 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.695 2.466 -5.299 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.467 1.730 -3.909 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.693 2.314 -6.457 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.440 1.502 -5.096 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.335 0.313 -7.580 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.434 -0.406 -6.419 1.00 0.00 H new ATOM 417 N ASP A 40 6.174 0.979 -5.399 1.00 0.00 N ATOM 418 CA ASP A 40 4.964 1.452 -6.074 1.00 0.00 C ATOM 419 C ASP A 40 4.163 2.421 -5.192 1.00 0.00 C ATOM 420 O ASP A 40 3.080 2.859 -5.584 1.00 0.00 O ATOM 421 CB ASP A 40 4.117 0.247 -6.544 1.00 0.00 C ATOM 422 CG ASP A 40 3.653 0.431 -8.002 1.00 0.00 C ATOM 423 OD1 ASP A 40 2.588 1.047 -8.241 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.369 -0.036 -8.924 1.00 0.00 O ATOM 0 H ASP A 40 6.091 0.928 -4.384 1.00 0.00 H new ATOM 0 HA ASP A 40 5.257 2.021 -6.956 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.702 -0.669 -6.458 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.249 0.133 -5.894 1.00 0.00 H new ATOM 429 N CYS A 41 4.673 2.779 -3.999 1.00 0.00 N ATOM 430 CA CYS A 41 3.823 3.397 -2.962 1.00 0.00 C ATOM 431 C CYS A 41 3.456 4.880 -3.159 1.00 0.00 C ATOM 432 O CYS A 41 3.053 5.571 -2.228 1.00 0.00 O ATOM 433 CB CYS A 41 4.344 3.111 -1.557 1.00 0.00 C ATOM 434 SG CYS A 41 3.275 2.134 -0.439 1.00 0.00 S ATOM 0 H CYS A 41 5.649 2.655 -3.731 1.00 0.00 H new ATOM 0 HA CYS A 41 2.865 2.894 -3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.296 2.589 -1.652 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.550 4.066 -1.074 1.00 0.00 H new ATOM 439 N ASP A 42 3.757 5.397 -4.341 1.00 0.00 N ATOM 440 CA ASP A 42 4.058 6.796 -4.698 1.00 0.00 C ATOM 441 C ASP A 42 5.127 7.503 -3.830 1.00 0.00 C ATOM 442 O ASP A 42 5.567 8.614 -4.128 1.00 0.00 O ATOM 443 CB ASP A 42 2.751 7.591 -4.856 1.00 0.00 C ATOM 444 CG ASP A 42 2.949 8.926 -5.596 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.389 8.908 -6.773 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.619 9.995 -5.027 1.00 0.00 O ATOM 0 H ASP A 42 3.804 4.796 -5.164 1.00 0.00 H new ATOM 0 HA ASP A 42 4.560 6.761 -5.665 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.026 6.984 -5.399 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.329 7.787 -3.870 1.00 0.00 H new ATOM 451 N ASP A 43 5.636 6.794 -2.825 1.00 0.00 N ATOM 452 CA ASP A 43 6.875 7.043 -2.090 1.00 0.00 C ATOM 453 C ASP A 43 7.836 5.847 -2.118 1.00 0.00 C ATOM 454 O ASP A 43 8.962 5.916 -1.626 1.00 0.00 O ATOM 455 CB ASP A 43 6.560 7.491 -0.656 1.00 0.00 C ATOM 456 CG ASP A 43 7.376 8.711 -0.174 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.500 8.965 -0.687 1.00 0.00 O ATOM 458 OD2 ASP A 43 6.879 9.440 0.739 1.00 0.00 O ATOM 0 H ASP A 43 5.155 5.965 -2.476 1.00 0.00 H new ATOM 0 HA ASP A 43 7.400 7.852 -2.598 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.499 7.729 -0.588 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.743 6.656 0.021 1.00 0.00 H new ATOM 463 N GLY A 44 7.388 4.725 -2.688 1.00 0.00 N ATOM 464 CA GLY A 44 8.114 3.451 -2.580 1.00 0.00 C ATOM 465 C GLY A 44 8.150 2.852 -1.181 1.00 0.00 C ATOM 466 O GLY A 44 8.923 1.939 -0.918 1.00 0.00 O ATOM 0 H GLY A 44 6.526 4.670 -3.230 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.656 2.730 -3.257 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.138 3.603 -2.921 1.00 0.00 H new ATOM 470 N ARG A 45 7.281 3.332 -0.291 1.00 0.00 N ATOM 471 CA ARG A 45 7.173 2.908 1.115 1.00 0.00 C ATOM 472 C ARG A 45 6.470 1.565 1.272 1.00 0.00 C ATOM 473 O ARG A 45 6.230 1.115 2.391 1.00 0.00 O ATOM 474 CB ARG A 45 6.604 4.032 2.008 1.00 0.00 C ATOM 475 CG ARG A 45 5.183 4.500 1.658 1.00 0.00 C ATOM 476 CD ARG A 45 4.599 5.439 2.719 1.00 0.00 C ATOM 477 NE ARG A 45 4.189 4.694 3.924 1.00 0.00 N ATOM 478 CZ ARG A 45 3.928 5.182 5.124 1.00 0.00 C ATOM 479 NH1 ARG A 45 4.027 6.452 5.399 1.00 0.00 N ATOM 480 NH2 ARG A 45 3.561 4.387 6.089 1.00 0.00 N ATOM 0 H ARG A 45 6.604 4.055 -0.534 1.00 0.00 H new ATOM 0 HA ARG A 45 8.184 2.728 1.481 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.610 3.688 3.042 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.274 4.890 1.953 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.198 5.010 0.695 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.534 3.631 1.549 1.00 0.00 H new ATOM 0 HD2 ARG A 45 5.339 6.192 2.989 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.740 5.969 2.306 1.00 0.00 H new ATOM 0 HE ARG A 45 4.096 3.684 3.819 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.315 7.110 4.675 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.816 6.788 6.339 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.475 3.385 5.919 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.360 4.767 7.014 1.00 0.00 H new ATOM 494 N ASP A 46 6.187 0.904 0.150 1.00 0.00 N ATOM 495 CA ASP A 46 5.823 -0.490 0.104 1.00 0.00 C ATOM 496 C ASP A 46 7.044 -1.391 0.215 1.00 0.00 C ATOM 497 O ASP A 46 6.970 -2.510 0.722 1.00 0.00 O ATOM 498 CB ASP A 46 5.101 -0.822 -1.198 1.00 0.00 C ATOM 499 CG ASP A 46 5.892 -0.499 -2.470 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.369 0.654 -2.610 1.00 0.00 O ATOM 501 OD2 ASP A 46 6.009 -1.388 -3.339 1.00 0.00 O ATOM 0 H ASP A 46 6.208 1.345 -0.769 1.00 0.00 H new ATOM 0 HA ASP A 46 5.163 -0.668 0.953 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.854 -1.884 -1.200 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.158 -0.275 -1.224 1.00 0.00 H new ATOM 506 N GLU A 47 8.176 -0.891 -0.269 1.00 0.00 N ATOM 507 CA GLU A 47 9.432 -1.617 -0.196 1.00 0.00 C ATOM 508 C GLU A 47 10.078 -1.532 1.184 1.00 0.00 C ATOM 509 O GLU A 47 10.790 -2.444 1.611 1.00 0.00 O ATOM 510 CB GLU A 47 10.396 -1.030 -1.219 1.00 0.00 C ATOM 511 CG GLU A 47 9.964 -1.390 -2.630 1.00 0.00 C ATOM 512 CD GLU A 47 10.491 -2.778 -3.008 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.687 -2.894 -3.363 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.710 -3.755 -2.939 1.00 0.00 O ATOM 0 H GLU A 47 8.246 0.022 -0.719 1.00 0.00 H new ATOM 0 HA GLU A 47 9.218 -2.666 -0.399 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.434 0.054 -1.110 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.403 -1.405 -1.035 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.876 -1.375 -2.700 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.339 -0.647 -3.334 1.00 0.00 H new ATOM 521 N TRP A 48 9.864 -0.392 1.840 1.00 0.00 N ATOM 522 CA TRP A 48 10.623 0.068 2.993 1.00 0.00 C ATOM 523 C TRP A 48 10.476 -0.858 4.193 1.00 0.00 C ATOM 524 O TRP A 48 9.424 -0.987 4.824 1.00 0.00 O ATOM 525 CB TRP A 48 10.255 1.488 3.399 1.00 0.00 C ATOM 526 CG TRP A 48 10.493 2.600 2.429 1.00 0.00 C ATOM 527 CD1 TRP A 48 10.957 2.528 1.160 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.183 3.997 2.659 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.860 3.775 0.564 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.410 4.730 1.459 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.678 4.687 3.776 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.139 6.105 1.379 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.414 6.069 3.710 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.644 6.776 2.513 1.00 0.00 C ATOM 0 H TRP A 48 9.127 0.259 1.569 1.00 0.00 H new ATOM 0 HA TRP A 48 11.666 0.057 2.675 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.195 1.494 3.654 1.00 0.00 H new ATOM 0 HB3 TRP A 48 10.804 1.723 4.311 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.343 1.638 0.686 1.00 0.00 H new ATOM 0 HE1 TRP A 48 11.091 3.965 -0.411 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.491 4.151 4.695 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.308 6.642 0.457 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.035 6.588 4.578 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.440 7.835 2.466 1.00 0.00 H new ATOM 545 N GLY A 49 11.592 -1.508 4.476 1.00 0.00 N ATOM 546 CA GLY A 49 11.770 -2.449 5.574 1.00 0.00 C ATOM 547 C GLY A 49 11.137 -3.826 5.332 1.00 0.00 C ATOM 548 O GLY A 49 11.276 -4.702 6.187 1.00 0.00 O ATOM 0 H GLY A 49 12.440 -1.390 3.921 1.00 0.00 H new ATOM 0 HA2 GLY A 49 12.837 -2.579 5.757 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.342 -2.019 6.479 1.00 0.00 H new ATOM 552 N CYS A 50 10.462 -4.038 4.186 1.00 0.00 N ATOM 553 CA CYS A 50 9.785 -5.267 3.771 1.00 0.00 C ATOM 554 C CYS A 50 8.911 -5.955 4.857 1.00 0.00 C ATOM 555 O CYS A 50 8.693 -7.170 4.844 1.00 0.00 O ATOM 556 CB CYS A 50 10.900 -6.106 3.131 1.00 0.00 C ATOM 557 SG CYS A 50 10.571 -7.737 2.405 1.00 0.00 S ATOM 0 H CYS A 50 10.373 -3.303 3.484 1.00 0.00 H new ATOM 0 HA CYS A 50 8.988 -5.077 3.052 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.344 -5.494 2.345 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.665 -6.249 3.894 1.00 0.00 H new ATOM 562 N GLY A 51 8.376 -5.157 5.792 1.00 0.00 N ATOM 563 CA GLY A 51 7.540 -5.582 6.928 1.00 0.00 C ATOM 564 C GLY A 51 7.113 -4.420 7.833 1.00 0.00 C ATOM 565 O GLY A 51 7.975 -3.926 8.598 1.00 0.00 O ATOM 0 H GLY A 51 8.521 -4.147 5.777 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.650 -6.084 6.548 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.089 -6.313 7.521 1.00 0.00 H new