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 111:sc= 1.19 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=-0.12) USER MOD Single : A 38 HIS : no HD1:sc= 0.859 K(o=0.86,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 12 -9.890 -4.847 1.728 1.00 0.00 N ATOM 23 CA PRO A 12 -10.041 -6.292 1.549 1.00 0.00 C ATOM 24 C PRO A 12 -8.791 -7.062 2.026 1.00 0.00 C ATOM 25 O PRO A 12 -7.718 -6.463 2.182 1.00 0.00 O ATOM 26 CB PRO A 12 -10.301 -6.511 0.051 1.00 0.00 C ATOM 27 CG PRO A 12 -10.679 -5.131 -0.481 1.00 0.00 C ATOM 28 CD PRO A 12 -9.908 -4.188 0.434 1.00 0.00 C ATOM 0 HA PRO A 12 -10.865 -6.675 2.151 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.416 -6.901 -0.452 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.103 -7.231 -0.111 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.389 -5.007 -1.524 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.754 -4.958 -0.426 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.897 -4.019 0.064 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.393 -3.214 0.495 1.00 0.00 H new ATOM 36 N PRO A 13 -8.872 -8.389 2.232 1.00 0.00 N ATOM 37 CA PRO A 13 -7.704 -9.181 2.593 1.00 0.00 C ATOM 38 C PRO A 13 -6.688 -9.201 1.452 1.00 0.00 C ATOM 39 O PRO A 13 -7.017 -9.173 0.261 1.00 0.00 O ATOM 40 CB PRO A 13 -8.236 -10.568 2.955 1.00 0.00 C ATOM 41 CG PRO A 13 -9.485 -10.679 2.088 1.00 0.00 C ATOM 42 CD PRO A 13 -10.033 -9.250 2.071 1.00 0.00 C ATOM 0 HA PRO A 13 -7.162 -8.760 3.440 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.513 -11.352 2.728 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.470 -10.648 4.016 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.247 -11.030 1.084 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.205 -11.381 2.509 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.552 -9.039 1.136 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.752 -9.095 2.876 1.00 0.00 H new ATOM 50 N GLY A 14 -5.424 -9.212 1.854 1.00 0.00 N ATOM 51 CA GLY A 14 -4.273 -9.052 0.975 1.00 0.00 C ATOM 52 C GLY A 14 -4.154 -7.680 0.293 1.00 0.00 C ATOM 53 O GLY A 14 -3.490 -7.590 -0.739 1.00 0.00 O ATOM 0 H GLY A 14 -5.163 -9.337 2.832 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.367 -9.232 1.554 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.316 -9.821 0.203 1.00 0.00 H new ATOM 57 N GLN A 15 -4.760 -6.614 0.833 1.00 0.00 N ATOM 58 CA GLN A 15 -4.677 -5.231 0.363 1.00 0.00 C ATOM 59 C GLN A 15 -4.386 -4.295 1.545 1.00 0.00 C ATOM 60 O GLN A 15 -4.995 -4.402 2.610 1.00 0.00 O ATOM 61 CB GLN A 15 -5.963 -4.828 -0.378 1.00 0.00 C ATOM 62 CG GLN A 15 -5.775 -5.009 -1.890 1.00 0.00 C ATOM 63 CD GLN A 15 -7.097 -5.152 -2.619 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.614 -4.236 -3.245 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.673 -6.331 -2.572 1.00 0.00 N ATOM 0 H GLN A 15 -5.355 -6.703 1.657 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.856 -5.145 -0.348 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.798 -5.437 -0.031 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.211 -3.790 -0.156 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.231 -4.154 -2.292 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.163 -5.892 -2.075 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.238 -7.091 -2.049 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.556 -6.487 -3.059 1.00 0.00 H new ATOM 74 N PHE A 16 -3.438 -3.384 1.348 1.00 0.00 N ATOM 75 CA PHE A 16 -3.086 -2.300 2.292 1.00 0.00 C ATOM 76 C PHE A 16 -3.059 -0.913 1.615 1.00 0.00 C ATOM 77 O PHE A 16 -2.932 -0.824 0.393 1.00 0.00 O ATOM 78 CB PHE A 16 -1.729 -2.613 2.956 1.00 0.00 C ATOM 79 CG PHE A 16 -0.527 -2.261 2.098 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.231 -3.045 0.975 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.244 -1.113 2.360 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.810 -2.688 0.111 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.273 -0.732 1.478 1.00 0.00 C ATOM 84 CZ PHE A 16 1.554 -1.525 0.348 1.00 0.00 C ATOM 0 H PHE A 16 -2.868 -3.370 0.502 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.864 -2.257 3.054 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.663 -2.068 3.898 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.691 -3.675 3.199 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.812 -3.933 0.774 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.045 -0.522 3.242 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.041 -3.311 -0.741 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.845 0.165 1.667 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.341 -1.237 -0.334 1.00 0.00 H new ATOM 94 N ARG A 17 -3.137 0.181 2.389 1.00 0.00 N ATOM 95 CA ARG A 17 -2.936 1.559 1.894 1.00 0.00 C ATOM 96 C ARG A 17 -1.538 2.099 2.197 1.00 0.00 C ATOM 97 O ARG A 17 -0.962 1.825 3.251 1.00 0.00 O ATOM 98 CB ARG A 17 -4.039 2.503 2.393 1.00 0.00 C ATOM 99 CG ARG A 17 -4.113 2.700 3.919 1.00 0.00 C ATOM 100 CD ARG A 17 -5.231 3.673 4.335 1.00 0.00 C ATOM 101 NE ARG A 17 -6.573 3.251 3.884 1.00 0.00 N ATOM 102 CZ ARG A 17 -7.312 2.243 4.307 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.968 1.474 5.297 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.444 1.979 3.730 1.00 0.00 N ATOM 0 H ARG A 17 -3.343 0.137 3.387 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.012 1.514 0.808 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.896 3.478 1.926 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.000 2.123 2.048 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.278 1.735 4.399 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.156 3.076 4.280 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.234 3.769 5.421 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.013 4.661 3.929 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.986 3.817 3.143 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.089 1.637 5.787 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.578 0.708 5.583 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.764 2.551 2.948 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.014 1.199 4.058 1.00 0.00 H new ATOM 118 N CYS A 18 -1.012 2.874 1.252 1.00 0.00 N ATOM 119 CA CYS A 18 0.370 3.348 1.226 1.00 0.00 C ATOM 120 C CYS A 18 0.606 4.627 2.042 1.00 0.00 C ATOM 121 O CYS A 18 0.964 4.583 3.221 1.00 0.00 O ATOM 122 CB CYS A 18 0.770 3.528 -0.244 1.00 0.00 C ATOM 123 SG CYS A 18 1.408 2.021 -0.989 1.00 0.00 S ATOM 0 H CYS A 18 -1.556 3.201 0.454 1.00 0.00 H new ATOM 0 HA CYS A 18 1.001 2.604 1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.096 3.868 -0.811 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.526 4.310 -0.316 1.00 0.00 H new ATOM 128 N SER A 19 0.437 5.767 1.377 1.00 0.00 N ATOM 129 CA SER A 19 1.007 7.073 1.765 1.00 0.00 C ATOM 130 C SER A 19 -0.047 8.111 2.139 1.00 0.00 C ATOM 131 O SER A 19 0.128 9.322 2.000 1.00 0.00 O ATOM 132 CB SER A 19 1.997 7.571 0.702 1.00 0.00 C ATOM 133 OG SER A 19 3.013 6.605 0.491 1.00 0.00 O ATOM 0 H SER A 19 -0.118 5.818 0.523 1.00 0.00 H new ATOM 0 HA SER A 19 1.568 6.917 2.687 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.471 7.767 -0.232 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.441 8.514 1.021 1.00 0.00 H new ATOM 0 HG SER A 19 2.912 6.213 -0.402 1.00 0.00 H new ATOM 139 N GLU A 20 -1.150 7.593 2.660 1.00 0.00 N ATOM 140 CA GLU A 20 -2.293 8.318 3.215 1.00 0.00 C ATOM 141 C GLU A 20 -2.816 7.611 4.492 1.00 0.00 C ATOM 142 O GLU A 20 -3.144 6.420 4.431 1.00 0.00 O ATOM 143 CB GLU A 20 -3.362 8.438 2.124 1.00 0.00 C ATOM 144 CG GLU A 20 -4.551 9.308 2.549 1.00 0.00 C ATOM 145 CD GLU A 20 -5.464 9.641 1.349 1.00 0.00 C ATOM 146 OE1 GLU A 20 -5.927 8.713 0.642 1.00 0.00 O ATOM 147 OE2 GLU A 20 -5.713 10.844 1.091 1.00 0.00 O ATOM 0 H GLU A 20 -1.283 6.583 2.711 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.001 9.322 3.523 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.912 8.860 1.226 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.721 7.443 1.863 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.128 8.789 3.314 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.186 10.232 2.997 1.00 0.00 H new ATOM 154 N PRO A 21 -2.852 8.291 5.657 1.00 0.00 N ATOM 155 CA PRO A 21 -3.260 7.703 6.940 1.00 0.00 C ATOM 156 C PRO A 21 -4.779 7.434 7.031 1.00 0.00 C ATOM 157 O PRO A 21 -5.552 7.944 6.210 1.00 0.00 O ATOM 158 CB PRO A 21 -2.805 8.726 7.992 1.00 0.00 C ATOM 159 CG PRO A 21 -2.897 10.060 7.256 1.00 0.00 C ATOM 160 CD PRO A 21 -2.461 9.683 5.844 1.00 0.00 C ATOM 0 HA PRO A 21 -2.810 6.721 7.083 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.447 8.709 8.873 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.790 8.525 8.334 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -3.908 10.466 7.275 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.243 10.813 7.696 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.940 10.325 5.104 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.385 9.805 5.723 1.00 0.00 H new ATOM 224 N GLU A 27 -8.124 4.515 -1.200 1.00 0.00 N ATOM 225 CA GLU A 27 -7.995 3.181 -1.762 1.00 0.00 C ATOM 226 C GLU A 27 -6.549 2.694 -1.634 1.00 0.00 C ATOM 227 O GLU A 27 -5.616 3.421 -1.279 1.00 0.00 O ATOM 228 CB GLU A 27 -8.516 3.138 -3.217 1.00 0.00 C ATOM 229 CG GLU A 27 -7.734 3.978 -4.244 1.00 0.00 C ATOM 230 CD GLU A 27 -7.977 5.496 -4.103 1.00 0.00 C ATOM 231 OE1 GLU A 27 -9.100 5.969 -4.409 1.00 0.00 O ATOM 232 OE2 GLU A 27 -7.038 6.235 -3.718 1.00 0.00 O ATOM 0 HA GLU A 27 -8.620 2.492 -1.195 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.515 2.100 -3.551 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.553 3.472 -3.220 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.669 3.776 -4.133 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.015 3.664 -5.249 1.00 0.00 H new ATOM 239 N CYS A 28 -6.413 1.403 -1.878 1.00 0.00 N ATOM 240 CA CYS A 28 -5.342 0.537 -1.447 1.00 0.00 C ATOM 241 C CYS A 28 -4.591 -0.078 -2.642 1.00 0.00 C ATOM 242 O CYS A 28 -4.882 0.205 -3.809 1.00 0.00 O ATOM 243 CB CYS A 28 -6.043 -0.533 -0.608 1.00 0.00 C ATOM 244 SG CYS A 28 -7.015 0.073 0.797 1.00 0.00 S ATOM 0 H CYS A 28 -7.108 0.897 -2.428 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.578 1.072 -0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.702 -1.105 -1.261 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.289 -1.224 -0.232 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.555 -0.934 1.418 1.00 0.00 H new ATOM 249 N TYR A 29 -3.645 -0.962 -2.340 1.00 0.00 N ATOM 250 CA TYR A 29 -2.848 -1.736 -3.288 1.00 0.00 C ATOM 251 C TYR A 29 -2.637 -3.150 -2.720 1.00 0.00 C ATOM 252 O TYR A 29 -2.727 -3.329 -1.498 1.00 0.00 O ATOM 253 CB TYR A 29 -1.497 -1.026 -3.526 1.00 0.00 C ATOM 254 CG TYR A 29 -1.561 0.409 -4.038 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.694 0.684 -5.415 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.460 1.479 -3.124 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.758 2.015 -5.872 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.525 2.812 -3.577 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.680 3.084 -4.952 1.00 0.00 C ATOM 260 OH TYR A 29 -1.742 4.376 -5.383 1.00 0.00 O ATOM 0 H TYR A 29 -3.400 -1.170 -1.372 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.364 -1.814 -4.245 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.941 -1.029 -2.589 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.922 -1.617 -4.239 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.747 -0.130 -6.123 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.332 1.275 -2.071 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.867 2.218 -6.927 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.456 3.626 -2.870 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.674 4.981 -4.615 1.00 0.00 H new ATOM 270 N PRO A 30 -2.384 -4.179 -3.550 1.00 0.00 N ATOM 271 CA PRO A 30 -2.127 -5.524 -3.045 1.00 0.00 C ATOM 272 C PRO A 30 -0.914 -5.564 -2.116 1.00 0.00 C ATOM 273 O PRO A 30 0.067 -4.866 -2.337 1.00 0.00 O ATOM 274 CB PRO A 30 -1.885 -6.402 -4.273 1.00 0.00 C ATOM 275 CG PRO A 30 -2.474 -5.604 -5.436 1.00 0.00 C ATOM 276 CD PRO A 30 -2.272 -4.154 -5.003 1.00 0.00 C ATOM 0 HA PRO A 30 -2.973 -5.874 -2.454 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.822 -6.593 -4.421 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.372 -7.372 -4.170 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.960 -5.820 -6.373 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.528 -5.835 -5.590 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.298 -3.779 -5.318 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.023 -3.501 -5.446 1.00 0.00 H new ATOM 284 N GLN A 31 -0.919 -6.464 -1.138 1.00 0.00 N ATOM 285 CA GLN A 31 0.267 -6.804 -0.338 1.00 0.00 C ATOM 286 C GLN A 31 1.255 -7.707 -1.100 1.00 0.00 C ATOM 287 O GLN A 31 2.345 -8.007 -0.619 1.00 0.00 O ATOM 288 CB GLN A 31 -0.160 -7.472 0.980 1.00 0.00 C ATOM 289 CG GLN A 31 -0.991 -6.554 1.895 1.00 0.00 C ATOM 290 CD GLN A 31 -1.532 -7.266 3.136 1.00 0.00 C ATOM 291 OE1 GLN A 31 -0.959 -8.213 3.661 1.00 0.00 O ATOM 292 NE2 GLN A 31 -2.664 -6.844 3.662 1.00 0.00 N ATOM 0 H GLN A 31 -1.753 -6.987 -0.871 1.00 0.00 H new ATOM 0 HA GLN A 31 0.790 -5.872 -0.123 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.740 -8.366 0.753 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.730 -7.798 1.518 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.375 -5.711 2.208 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.826 -6.145 1.326 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -3.159 -6.057 3.242 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -3.045 -7.304 4.489 1.00 0.00 H new ATOM 301 N ASP A 32 0.919 -8.088 -2.332 1.00 0.00 N ATOM 302 CA ASP A 32 1.887 -8.500 -3.345 1.00 0.00 C ATOM 303 C ASP A 32 2.855 -7.365 -3.692 1.00 0.00 C ATOM 304 O ASP A 32 4.050 -7.566 -3.899 1.00 0.00 O ATOM 305 CB ASP A 32 1.108 -8.926 -4.592 1.00 0.00 C ATOM 306 CG ASP A 32 1.944 -9.801 -5.539 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.329 -10.928 -5.143 1.00 0.00 O ATOM 308 OD2 ASP A 32 2.191 -9.377 -6.693 1.00 0.00 O ATOM 0 H ASP A 32 -0.047 -8.119 -2.658 1.00 0.00 H new ATOM 0 HA ASP A 32 2.485 -9.326 -2.960 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.216 -9.474 -4.289 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.771 -8.038 -5.126 1.00 0.00 H new ATOM 313 N TRP A 33 2.309 -6.152 -3.667 1.00 0.00 N ATOM 314 CA TRP A 33 2.977 -4.862 -3.752 1.00 0.00 C ATOM 315 C TRP A 33 3.318 -4.306 -2.371 1.00 0.00 C ATOM 316 O TRP A 33 3.166 -3.121 -2.089 1.00 0.00 O ATOM 317 CB TRP A 33 2.182 -3.858 -4.591 1.00 0.00 C ATOM 318 CG TRP A 33 1.677 -4.231 -5.961 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.739 -5.442 -6.566 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.969 -3.363 -6.900 1.00 0.00 C ATOM 321 NE1 TRP A 33 1.079 -5.396 -7.779 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.562 -4.144 -8.023 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.617 -1.995 -6.910 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.199 -3.612 -9.076 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.127 -1.446 -7.972 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.554 -2.254 -9.041 1.00 0.00 C ATOM 0 H TRP A 33 1.299 -6.040 -3.579 1.00 0.00 H new ATOM 0 HA TRP A 33 3.921 -5.029 -4.270 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.316 -3.560 -4.000 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.807 -2.973 -4.709 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.231 -6.314 -6.160 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.987 -6.189 -8.413 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.923 -1.361 -6.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.507 -4.238 -9.901 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.372 -0.394 -7.966 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.154 -1.831 -9.833 1.00 0.00 H new ATOM 337 N LEU A 34 3.808 -5.204 -1.526 1.00 0.00 N ATOM 338 CA LEU A 34 4.509 -4.978 -0.268 1.00 0.00 C ATOM 339 C LEU A 34 5.758 -5.883 -0.256 1.00 0.00 C ATOM 340 O LEU A 34 5.654 -7.103 -0.131 1.00 0.00 O ATOM 341 CB LEU A 34 3.522 -5.229 0.890 1.00 0.00 C ATOM 342 CG LEU A 34 4.041 -4.789 2.269 1.00 0.00 C ATOM 343 CD1 LEU A 34 4.058 -3.269 2.417 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.133 -5.340 3.369 1.00 0.00 C ATOM 0 H LEU A 34 3.716 -6.201 -1.722 1.00 0.00 H new ATOM 0 HA LEU A 34 4.861 -3.953 -0.150 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.591 -4.702 0.680 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.285 -6.292 0.926 1.00 0.00 H new ATOM 0 HG LEU A 34 5.057 -5.174 2.358 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.432 -3.004 3.406 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.707 -2.837 1.656 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.047 -2.880 2.295 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.508 -5.024 4.342 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.121 -4.961 3.229 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.122 -6.429 3.321 1.00 0.00 H new ATOM 356 N CYS A 35 6.933 -5.283 -0.472 1.00 0.00 N ATOM 357 CA CYS A 35 8.196 -5.891 -0.868 1.00 0.00 C ATOM 358 C CYS A 35 8.048 -6.764 -2.124 1.00 0.00 C ATOM 359 O CYS A 35 8.173 -7.992 -2.101 1.00 0.00 O ATOM 360 CB CYS A 35 8.815 -6.543 0.347 1.00 0.00 C ATOM 361 SG CYS A 35 10.397 -7.382 0.166 1.00 0.00 S ATOM 0 H CYS A 35 7.027 -4.273 -0.363 1.00 0.00 H new ATOM 0 HA CYS A 35 8.911 -5.139 -1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.934 -5.774 1.110 1.00 0.00 H new ATOM 0 HB3 CYS A 35 8.099 -7.268 0.734 1.00 0.00 H new ATOM 366 N ASP A 36 7.769 -6.095 -3.244 1.00 0.00 N ATOM 367 CA ASP A 36 7.773 -6.712 -4.580 1.00 0.00 C ATOM 368 C ASP A 36 9.194 -6.755 -5.182 1.00 0.00 C ATOM 369 O ASP A 36 9.439 -7.437 -6.180 1.00 0.00 O ATOM 370 CB ASP A 36 6.814 -5.936 -5.496 1.00 0.00 C ATOM 371 CG ASP A 36 6.581 -6.627 -6.855 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.277 -7.844 -6.888 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.666 -5.941 -7.902 1.00 0.00 O ATOM 0 H ASP A 36 7.532 -5.103 -3.254 1.00 0.00 H new ATOM 0 HA ASP A 36 7.435 -7.744 -4.490 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.857 -5.813 -4.989 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.214 -4.937 -5.667 1.00 0.00 H new ATOM 378 N GLY A 37 10.138 -6.016 -4.585 1.00 0.00 N ATOM 379 CA GLY A 37 11.460 -5.729 -5.158 1.00 0.00 C ATOM 380 C GLY A 37 11.482 -4.516 -6.096 1.00 0.00 C ATOM 381 O GLY A 37 12.470 -4.250 -6.785 1.00 0.00 O ATOM 0 H GLY A 37 10.001 -5.591 -3.668 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.168 -5.561 -4.346 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.806 -6.606 -5.706 1.00 0.00 H new ATOM 385 N HIS A 38 10.348 -3.825 -6.145 1.00 0.00 N ATOM 386 CA HIS A 38 9.967 -2.696 -6.976 1.00 0.00 C ATOM 387 C HIS A 38 9.017 -1.789 -6.169 1.00 0.00 C ATOM 388 O HIS A 38 8.000 -2.306 -5.700 1.00 0.00 O ATOM 389 CB HIS A 38 9.277 -3.286 -8.211 1.00 0.00 C ATOM 390 CG HIS A 38 8.433 -2.298 -8.974 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.866 -1.331 -9.865 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.102 -2.104 -8.747 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.800 -0.551 -10.155 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.713 -1.019 -9.506 1.00 0.00 N ATOM 0 H HIS A 38 9.581 -4.079 -5.523 1.00 0.00 H new ATOM 0 HA HIS A 38 10.818 -2.089 -7.283 1.00 0.00 H new ATOM 0 HB2 HIS A 38 10.036 -3.692 -8.879 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.649 -4.120 -7.899 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.471 -2.690 -8.095 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.816 0.312 -10.805 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.769 -0.637 -9.566 1.00 0.00 H new ATOM 403 N PRO A 39 9.310 -0.488 -5.971 1.00 0.00 N ATOM 404 CA PRO A 39 8.419 0.399 -5.233 1.00 0.00 C ATOM 405 C PRO A 39 7.167 0.722 -6.035 1.00 0.00 C ATOM 406 O PRO A 39 7.209 0.816 -7.263 1.00 0.00 O ATOM 407 CB PRO A 39 9.169 1.696 -4.988 1.00 0.00 C ATOM 408 CG PRO A 39 10.440 1.620 -5.844 1.00 0.00 C ATOM 409 CD PRO A 39 10.381 0.277 -6.580 1.00 0.00 C ATOM 0 HA PRO A 39 8.119 -0.088 -4.305 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.561 2.557 -5.268 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.416 1.810 -3.933 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.484 2.449 -6.550 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.333 1.684 -5.222 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.193 0.427 -7.643 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.330 -0.252 -6.496 1.00 0.00 H new ATOM 417 N ASP A 40 6.081 1.032 -5.341 1.00 0.00 N ATOM 418 CA ASP A 40 4.849 1.499 -5.980 1.00 0.00 C ATOM 419 C ASP A 40 4.056 2.440 -5.062 1.00 0.00 C ATOM 420 O ASP A 40 2.957 2.865 -5.418 1.00 0.00 O ATOM 421 CB ASP A 40 4.009 0.294 -6.458 1.00 0.00 C ATOM 422 CG ASP A 40 3.517 0.498 -7.903 1.00 0.00 C ATOM 423 OD1 ASP A 40 2.456 1.132 -8.115 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.206 0.032 -8.844 1.00 0.00 O ATOM 0 H ASP A 40 6.024 0.969 -4.325 1.00 0.00 H new ATOM 0 HA ASP A 40 5.114 2.088 -6.858 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.607 -0.616 -6.399 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.154 0.157 -5.796 1.00 0.00 H new ATOM 429 N CYS A 41 4.593 2.789 -3.878 1.00 0.00 N ATOM 430 CA CYS A 41 3.763 3.392 -2.816 1.00 0.00 C ATOM 431 C CYS A 41 3.363 4.869 -3.003 1.00 0.00 C ATOM 432 O CYS A 41 2.951 5.550 -2.065 1.00 0.00 O ATOM 433 CB CYS A 41 4.324 3.106 -1.425 1.00 0.00 C ATOM 434 SG CYS A 41 3.328 2.049 -0.316 1.00 0.00 S ATOM 0 H CYS A 41 5.576 2.668 -3.635 1.00 0.00 H new ATOM 0 HA CYS A 41 2.808 2.876 -2.916 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.302 2.640 -1.546 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.486 4.061 -0.924 1.00 0.00 H new ATOM 439 N ASP A 42 3.639 5.397 -4.187 1.00 0.00 N ATOM 440 CA ASP A 42 3.934 6.798 -4.543 1.00 0.00 C ATOM 441 C ASP A 42 5.028 7.495 -3.700 1.00 0.00 C ATOM 442 O ASP A 42 5.472 8.603 -4.002 1.00 0.00 O ATOM 443 CB ASP A 42 2.625 7.597 -4.657 1.00 0.00 C ATOM 444 CG ASP A 42 2.803 8.944 -5.380 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.204 8.947 -6.569 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.491 10.004 -4.782 1.00 0.00 O ATOM 0 H ASP A 42 3.667 4.802 -5.015 1.00 0.00 H new ATOM 0 HA ASP A 42 4.408 6.770 -5.524 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.886 6.999 -5.191 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.228 7.777 -3.658 1.00 0.00 H new ATOM 451 N ASP A 43 5.546 6.778 -2.707 1.00 0.00 N ATOM 452 CA ASP A 43 6.746 7.035 -1.918 1.00 0.00 C ATOM 453 C ASP A 43 7.719 5.851 -1.927 1.00 0.00 C ATOM 454 O ASP A 43 8.820 5.920 -1.381 1.00 0.00 O ATOM 455 CB ASP A 43 6.326 7.426 -0.503 1.00 0.00 C ATOM 456 CG ASP A 43 7.320 8.307 0.271 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.193 8.976 -0.333 1.00 0.00 O ATOM 458 OD2 ASP A 43 7.156 8.389 1.512 1.00 0.00 O ATOM 0 H ASP A 43 5.090 5.917 -2.405 1.00 0.00 H new ATOM 0 HA ASP A 43 7.297 7.860 -2.370 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.372 7.951 -0.559 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.155 6.515 0.070 1.00 0.00 H new ATOM 463 N GLY A 44 7.304 4.743 -2.548 1.00 0.00 N ATOM 464 CA GLY A 44 8.052 3.479 -2.494 1.00 0.00 C ATOM 465 C GLY A 44 8.125 2.836 -1.116 1.00 0.00 C ATOM 466 O GLY A 44 8.918 1.925 -0.906 1.00 0.00 O ATOM 0 H GLY A 44 6.447 4.694 -3.099 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.593 2.772 -3.185 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.067 3.659 -2.849 1.00 0.00 H new ATOM 470 N ARG A 45 7.278 3.273 -0.186 1.00 0.00 N ATOM 471 CA ARG A 45 7.233 2.798 1.207 1.00 0.00 C ATOM 472 C ARG A 45 6.576 1.431 1.340 1.00 0.00 C ATOM 473 O ARG A 45 6.425 0.918 2.448 1.00 0.00 O ATOM 474 CB ARG A 45 6.665 3.867 2.165 1.00 0.00 C ATOM 475 CG ARG A 45 5.159 4.143 2.028 1.00 0.00 C ATOM 476 CD ARG A 45 4.619 5.050 3.140 1.00 0.00 C ATOM 477 NE ARG A 45 5.162 6.419 3.070 1.00 0.00 N ATOM 478 CZ ARG A 45 4.885 7.426 3.876 1.00 0.00 C ATOM 479 NH1 ARG A 45 4.058 7.315 4.878 1.00 0.00 N ATOM 480 NH2 ARG A 45 5.451 8.578 3.683 1.00 0.00 N ATOM 0 H ARG A 45 6.580 3.990 -0.381 1.00 0.00 H new ATOM 0 HA ARG A 45 8.263 2.641 1.526 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.868 3.557 3.190 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.204 4.800 2.002 1.00 0.00 H new ATOM 0 HG2 ARG A 45 4.966 4.607 1.061 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.618 3.197 2.042 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.532 5.091 3.074 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.864 4.615 4.109 1.00 0.00 H new ATOM 0 HE ARG A 45 5.823 6.608 2.317 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.597 6.424 5.063 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.872 8.119 5.477 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.106 8.701 2.911 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.240 9.360 4.303 1.00 0.00 H new ATOM 494 N ASP A 46 6.232 0.819 0.207 1.00 0.00 N ATOM 495 CA ASP A 46 5.879 -0.575 0.127 1.00 0.00 C ATOM 496 C ASP A 46 7.114 -1.461 0.192 1.00 0.00 C ATOM 497 O ASP A 46 7.067 -2.592 0.672 1.00 0.00 O ATOM 498 CB ASP A 46 5.138 -0.881 -1.171 1.00 0.00 C ATOM 499 CG ASP A 46 5.893 -0.501 -2.446 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.334 0.670 -2.563 1.00 0.00 O ATOM 501 OD2 ASP A 46 6.017 -1.364 -3.341 1.00 0.00 O ATOM 0 H ASP A 46 6.194 1.299 -0.692 1.00 0.00 H new ATOM 0 HA ASP A 46 5.232 -0.784 0.979 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.914 -1.947 -1.202 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.183 -0.355 -1.161 1.00 0.00 H new ATOM 506 N GLU A 47 8.227 -0.933 -0.303 1.00 0.00 N ATOM 507 CA GLU A 47 9.492 -1.644 -0.279 1.00 0.00 C ATOM 508 C GLU A 47 10.166 -1.601 1.089 1.00 0.00 C ATOM 509 O GLU A 47 10.883 -2.523 1.483 1.00 0.00 O ATOM 510 CB GLU A 47 10.422 -1.013 -1.305 1.00 0.00 C ATOM 511 CG GLU A 47 9.961 -1.353 -2.712 1.00 0.00 C ATOM 512 CD GLU A 47 10.491 -2.732 -3.117 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.680 -2.834 -3.503 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.723 -3.719 -3.031 1.00 0.00 O ATOM 0 H GLU A 47 8.275 -0.007 -0.728 1.00 0.00 H new ATOM 0 HA GLU A 47 9.289 -2.690 -0.510 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.441 0.069 -1.172 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.440 -1.371 -1.152 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.872 -1.344 -2.759 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.316 -0.597 -3.413 1.00 0.00 H new ATOM 521 N TRP A 48 9.956 -0.487 1.787 1.00 0.00 N ATOM 522 CA TRP A 48 10.753 -0.057 2.925 1.00 0.00 C ATOM 523 C TRP A 48 10.682 -1.032 4.093 1.00 0.00 C ATOM 524 O TRP A 48 9.664 -1.205 4.769 1.00 0.00 O ATOM 525 CB TRP A 48 10.371 1.336 3.401 1.00 0.00 C ATOM 526 CG TRP A 48 10.549 2.494 2.475 1.00 0.00 C ATOM 527 CD1 TRP A 48 10.951 2.490 1.182 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.226 3.872 2.786 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.794 3.761 0.652 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.365 4.663 1.611 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.765 4.495 3.960 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.047 6.032 1.610 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.471 5.871 3.977 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.613 6.637 2.804 1.00 0.00 C ATOM 0 H TRP A 48 9.200 0.160 1.565 1.00 0.00 H new ATOM 0 HA TRP A 48 11.781 -0.033 2.564 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.321 1.307 3.693 1.00 0.00 H new ATOM 0 HB3 TRP A 48 10.947 1.545 4.303 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.333 1.632 0.648 1.00 0.00 H new ATOM 0 HE1 TRP A 48 10.972 4.002 -0.323 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.635 3.910 4.859 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.135 6.613 0.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.136 6.340 4.890 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.388 7.693 2.821 1.00 0.00 H new ATOM 545 N GLY A 49 11.820 -1.670 4.297 1.00 0.00 N ATOM 546 CA GLY A 49 12.074 -2.647 5.348 1.00 0.00 C ATOM 547 C GLY A 49 11.434 -4.018 5.102 1.00 0.00 C ATOM 548 O GLY A 49 11.607 -4.909 5.935 1.00 0.00 O ATOM 0 H GLY A 49 12.636 -1.515 3.705 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.151 -2.776 5.456 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.704 -2.251 6.294 1.00 0.00 H new ATOM 552 N CYS A 50 10.716 -4.207 3.981 1.00 0.00 N ATOM 553 CA CYS A 50 10.021 -5.429 3.574 1.00 0.00 C ATOM 554 C CYS A 50 9.236 -6.147 4.704 1.00 0.00 C ATOM 555 O CYS A 50 9.124 -7.377 4.745 1.00 0.00 O ATOM 556 CB CYS A 50 11.101 -6.244 2.847 1.00 0.00 C ATOM 557 SG CYS A 50 10.730 -7.858 2.105 1.00 0.00 S ATOM 0 H CYS A 50 10.602 -3.460 3.296 1.00 0.00 H new ATOM 0 HA CYS A 50 9.181 -5.231 2.908 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.493 -5.612 2.051 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.912 -6.401 3.558 1.00 0.00 H new ATOM 562 N GLY A 51 8.672 -5.357 5.626 1.00 0.00 N ATOM 563 CA GLY A 51 7.933 -5.795 6.825 1.00 0.00 C ATOM 564 C GLY A 51 6.899 -4.775 7.298 1.00 0.00 C ATOM 565 O GLY A 51 5.689 -5.083 7.230 1.00 0.00 O ATOM 0 H GLY A 51 8.719 -4.341 5.555 1.00 0.00 H new ATOM 0 HA2 GLY A 51 7.432 -6.739 6.611 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.641 -5.986 7.631 1.00 0.00 H new