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= 0.0932 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= 0.864 K(o=0.86,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 12 -10.025 -4.896 1.722 1.00 0.00 N ATOM 23 CA PRO A 12 -10.152 -6.346 1.595 1.00 0.00 C ATOM 24 C PRO A 12 -8.876 -7.074 2.072 1.00 0.00 C ATOM 25 O PRO A 12 -7.818 -6.445 2.200 1.00 0.00 O ATOM 26 CB PRO A 12 -10.443 -6.615 0.110 1.00 0.00 C ATOM 27 CG PRO A 12 -10.841 -5.254 -0.460 1.00 0.00 C ATOM 28 CD PRO A 12 -10.057 -4.278 0.410 1.00 0.00 C ATOM 0 HA PRO A 12 -10.953 -6.729 2.227 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.567 -7.017 -0.399 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.244 -7.344 -0.011 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.572 -5.163 -1.512 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.915 -5.085 -0.389 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.051 -4.122 0.021 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.541 -3.302 0.444 1.00 0.00 H new ATOM 36 N PRO A 13 -8.919 -8.398 2.313 1.00 0.00 N ATOM 37 CA PRO A 13 -7.724 -9.145 2.679 1.00 0.00 C ATOM 38 C PRO A 13 -6.717 -9.159 1.530 1.00 0.00 C ATOM 39 O PRO A 13 -7.056 -9.170 0.342 1.00 0.00 O ATOM 40 CB PRO A 13 -8.209 -10.540 3.080 1.00 0.00 C ATOM 41 CG PRO A 13 -9.466 -10.707 2.233 1.00 0.00 C ATOM 42 CD PRO A 13 -10.056 -9.296 2.190 1.00 0.00 C ATOM 0 HA PRO A 13 -7.187 -8.688 3.510 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.466 -11.307 2.860 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.426 -10.603 4.146 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.231 -11.075 1.234 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.160 -11.419 2.680 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.594 -9.123 1.258 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.767 -9.143 3.002 1.00 0.00 H new ATOM 50 N GLY A 14 -5.451 -9.114 1.923 1.00 0.00 N ATOM 51 CA GLY A 14 -4.311 -8.944 1.031 1.00 0.00 C ATOM 52 C GLY A 14 -4.202 -7.567 0.356 1.00 0.00 C ATOM 53 O GLY A 14 -3.541 -7.471 -0.677 1.00 0.00 O ATOM 0 H GLY A 14 -5.180 -9.197 2.903 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.398 -9.125 1.598 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.362 -9.707 0.255 1.00 0.00 H new ATOM 57 N GLN A 15 -4.812 -6.506 0.902 1.00 0.00 N ATOM 58 CA GLN A 15 -4.750 -5.123 0.424 1.00 0.00 C ATOM 59 C GLN A 15 -4.455 -4.168 1.591 1.00 0.00 C ATOM 60 O GLN A 15 -5.093 -4.232 2.644 1.00 0.00 O ATOM 61 CB GLN A 15 -6.040 -4.743 -0.318 1.00 0.00 C ATOM 62 CG GLN A 15 -5.865 -4.983 -1.823 1.00 0.00 C ATOM 63 CD GLN A 15 -7.194 -5.149 -2.534 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.747 -4.234 -3.132 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.739 -6.344 -2.503 1.00 0.00 N ATOM 0 H GLN A 15 -5.393 -6.598 1.735 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.932 -5.034 -0.291 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.875 -5.334 0.059 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.282 -3.696 -0.133 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.322 -4.146 -2.262 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.257 -5.874 -1.979 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.275 -7.103 -2.004 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.626 -6.513 -2.978 1.00 0.00 H new ATOM 74 N PHE A 16 -3.468 -3.295 1.402 1.00 0.00 N ATOM 75 CA PHE A 16 -3.076 -2.217 2.341 1.00 0.00 C ATOM 76 C PHE A 16 -3.034 -0.832 1.661 1.00 0.00 C ATOM 77 O PHE A 16 -3.035 -0.752 0.433 1.00 0.00 O ATOM 78 CB PHE A 16 -1.714 -2.551 2.982 1.00 0.00 C ATOM 79 CG PHE A 16 -0.524 -2.198 2.105 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.260 -2.962 0.961 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.260 -1.058 2.368 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.764 -2.596 0.081 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.267 -0.665 1.466 1.00 0.00 C ATOM 84 CZ PHE A 16 1.521 -1.442 0.318 1.00 0.00 C ATOM 0 H PHE A 16 -2.890 -3.310 0.562 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.839 -2.162 3.118 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.627 -2.018 3.929 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.682 -3.616 3.212 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.852 -3.842 0.757 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.088 -0.483 3.266 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.972 -3.206 -0.785 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.843 0.229 1.653 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.295 -1.149 -0.375 1.00 0.00 H new ATOM 94 N ARG A 17 -2.954 0.267 2.428 1.00 0.00 N ATOM 95 CA ARG A 17 -2.776 1.637 1.900 1.00 0.00 C ATOM 96 C ARG A 17 -1.371 2.208 2.113 1.00 0.00 C ATOM 97 O ARG A 17 -0.711 1.933 3.114 1.00 0.00 O ATOM 98 CB ARG A 17 -3.862 2.575 2.443 1.00 0.00 C ATOM 99 CG ARG A 17 -3.799 2.838 3.960 1.00 0.00 C ATOM 100 CD ARG A 17 -4.916 3.780 4.431 1.00 0.00 C ATOM 101 NE ARG A 17 -6.261 3.213 4.220 1.00 0.00 N ATOM 102 CZ ARG A 17 -6.921 2.356 4.967 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.441 1.861 6.068 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.108 1.982 4.599 1.00 0.00 N ATOM 0 H ARG A 17 -3.011 0.233 3.446 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.890 1.563 0.818 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.790 3.529 1.921 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.838 2.153 2.203 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.875 1.891 4.495 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.831 3.270 4.212 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.780 3.999 5.490 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.837 4.727 3.897 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.745 3.529 3.380 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.512 2.135 6.388 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.993 1.199 6.613 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.516 2.352 3.741 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.633 1.318 5.168 1.00 0.00 H new ATOM 118 N CYS A 18 -0.946 3.034 1.159 1.00 0.00 N ATOM 119 CA CYS A 18 0.405 3.592 1.061 1.00 0.00 C ATOM 120 C CYS A 18 0.570 4.953 1.755 1.00 0.00 C ATOM 121 O CYS A 18 0.959 5.042 2.920 1.00 0.00 O ATOM 122 CB CYS A 18 0.775 3.669 -0.427 1.00 0.00 C ATOM 123 SG CYS A 18 1.443 2.136 -1.091 1.00 0.00 S ATOM 0 H CYS A 18 -1.555 3.346 0.403 1.00 0.00 H new ATOM 0 HA CYS A 18 1.087 2.932 1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.111 3.945 -0.998 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.507 4.464 -0.569 1.00 0.00 H new ATOM 128 N SER A 19 0.320 6.017 0.996 1.00 0.00 N ATOM 129 CA SER A 19 0.798 7.396 1.224 1.00 0.00 C ATOM 130 C SER A 19 -0.250 8.359 1.779 1.00 0.00 C ATOM 131 O SER A 19 -0.147 9.585 1.689 1.00 0.00 O ATOM 132 CB SER A 19 1.467 7.924 -0.052 1.00 0.00 C ATOM 133 OG SER A 19 0.562 7.860 -1.146 1.00 0.00 O ATOM 0 H SER A 19 -0.253 5.946 0.155 1.00 0.00 H new ATOM 0 HA SER A 19 1.536 7.343 2.025 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.793 8.953 0.099 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.358 7.337 -0.273 1.00 0.00 H new ATOM 0 HG SER A 19 1.000 8.201 -1.953 1.00 0.00 H new ATOM 139 N GLU A 20 -1.251 7.768 2.411 1.00 0.00 N ATOM 140 CA GLU A 20 -2.381 8.416 3.075 1.00 0.00 C ATOM 141 C GLU A 20 -2.752 7.669 4.380 1.00 0.00 C ATOM 142 O GLU A 20 -2.956 6.450 4.341 1.00 0.00 O ATOM 143 CB GLU A 20 -3.536 8.489 2.068 1.00 0.00 C ATOM 144 CG GLU A 20 -4.755 9.257 2.596 1.00 0.00 C ATOM 145 CD GLU A 20 -5.770 9.554 1.472 1.00 0.00 C ATOM 146 OE1 GLU A 20 -6.196 8.619 0.752 1.00 0.00 O ATOM 147 OE2 GLU A 20 -6.145 10.740 1.291 1.00 0.00 O ATOM 0 H GLU A 20 -1.303 6.752 2.481 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.127 9.430 3.384 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.182 8.967 1.154 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.841 7.477 1.801 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.240 8.676 3.381 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.428 10.193 3.048 1.00 0.00 H new ATOM 154 N PRO A 21 -2.799 8.353 5.544 1.00 0.00 N ATOM 155 CA PRO A 21 -3.076 7.740 6.850 1.00 0.00 C ATOM 156 C PRO A 21 -4.546 7.299 7.020 1.00 0.00 C ATOM 157 O PRO A 21 -5.412 7.702 6.233 1.00 0.00 O ATOM 158 CB PRO A 21 -2.693 8.823 7.872 1.00 0.00 C ATOM 159 CG PRO A 21 -2.957 10.128 7.128 1.00 0.00 C ATOM 160 CD PRO A 21 -2.537 9.777 5.704 1.00 0.00 C ATOM 0 HA PRO A 21 -2.509 6.818 6.976 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.294 8.750 8.778 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.649 8.738 8.174 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.005 10.423 7.182 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.372 10.953 7.533 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.101 10.361 4.976 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.482 10.000 5.543 1.00 0.00 H new ATOM 224 N GLU A 27 -7.778 4.610 -1.401 1.00 0.00 N ATOM 225 CA GLU A 27 -7.616 3.490 -2.336 1.00 0.00 C ATOM 226 C GLU A 27 -6.259 2.817 -2.152 1.00 0.00 C ATOM 227 O GLU A 27 -5.186 3.354 -2.439 1.00 0.00 O ATOM 228 CB GLU A 27 -7.843 3.935 -3.791 1.00 0.00 C ATOM 229 CG GLU A 27 -9.293 4.356 -4.062 1.00 0.00 C ATOM 230 CD GLU A 27 -9.496 4.712 -5.547 1.00 0.00 C ATOM 231 OE1 GLU A 27 -9.816 3.806 -6.357 1.00 0.00 O ATOM 232 OE2 GLU A 27 -9.344 5.902 -5.921 1.00 0.00 O ATOM 0 HA GLU A 27 -8.382 2.749 -2.108 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -7.178 4.768 -4.020 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.574 3.119 -4.462 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.968 3.547 -3.783 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -9.549 5.214 -3.440 1.00 0.00 H new ATOM 239 N CYS A 28 -6.372 1.615 -1.607 1.00 0.00 N ATOM 240 CA CYS A 28 -5.360 0.640 -1.292 1.00 0.00 C ATOM 241 C CYS A 28 -4.654 0.054 -2.534 1.00 0.00 C ATOM 242 O CYS A 28 -4.992 0.352 -3.685 1.00 0.00 O ATOM 243 CB CYS A 28 -6.140 -0.453 -0.564 1.00 0.00 C ATOM 244 SG CYS A 28 -7.216 0.088 0.791 1.00 0.00 S ATOM 0 H CYS A 28 -7.294 1.266 -1.346 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.554 1.086 -0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.752 -0.981 -1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.426 -1.174 -0.166 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.812 -0.944 1.310 1.00 0.00 H new ATOM 249 N TYR A 29 -3.712 -0.851 -2.281 1.00 0.00 N ATOM 250 CA TYR A 29 -2.948 -1.631 -3.254 1.00 0.00 C ATOM 251 C TYR A 29 -2.720 -3.045 -2.690 1.00 0.00 C ATOM 252 O TYR A 29 -2.794 -3.228 -1.468 1.00 0.00 O ATOM 253 CB TYR A 29 -1.600 -0.927 -3.533 1.00 0.00 C ATOM 254 CG TYR A 29 -1.680 0.485 -4.099 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.827 0.703 -5.485 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.584 1.592 -3.228 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.914 2.014 -5.992 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.675 2.905 -3.730 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.848 3.119 -5.116 1.00 0.00 C ATOM 260 OH TYR A 29 -1.941 4.383 -5.616 1.00 0.00 O ATOM 0 H TYR A 29 -3.443 -1.075 -1.323 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.497 -1.708 -4.193 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.034 -0.891 -2.602 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.030 -1.543 -4.229 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.873 -0.139 -6.160 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.440 1.431 -2.170 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.031 2.174 -7.054 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.613 3.747 -3.056 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.879 5.030 -4.883 1.00 0.00 H new ATOM 270 N PRO A 30 -2.466 -4.071 -3.526 1.00 0.00 N ATOM 271 CA PRO A 30 -2.207 -5.419 -3.025 1.00 0.00 C ATOM 272 C PRO A 30 -0.977 -5.464 -2.117 1.00 0.00 C ATOM 273 O PRO A 30 0.011 -4.784 -2.366 1.00 0.00 O ATOM 274 CB PRO A 30 -1.988 -6.298 -4.256 1.00 0.00 C ATOM 275 CG PRO A 30 -2.572 -5.489 -5.416 1.00 0.00 C ATOM 276 CD PRO A 30 -2.357 -4.042 -4.978 1.00 0.00 C ATOM 0 HA PRO A 30 -3.046 -5.765 -2.421 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.929 -6.506 -4.411 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.490 -7.260 -4.151 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.062 -5.705 -6.354 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.628 -5.710 -5.569 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.381 -3.674 -5.294 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.104 -3.381 -5.417 1.00 0.00 H new ATOM 284 N GLN A 31 -0.977 -6.352 -1.129 1.00 0.00 N ATOM 285 CA GLN A 31 0.216 -6.700 -0.340 1.00 0.00 C ATOM 286 C GLN A 31 1.188 -7.614 -1.108 1.00 0.00 C ATOM 287 O GLN A 31 2.280 -7.925 -0.636 1.00 0.00 O ATOM 288 CB GLN A 31 -0.199 -7.364 0.984 1.00 0.00 C ATOM 289 CG GLN A 31 -1.022 -6.446 1.905 1.00 0.00 C ATOM 290 CD GLN A 31 -1.558 -7.163 3.146 1.00 0.00 C ATOM 291 OE1 GLN A 31 -0.995 -8.123 3.656 1.00 0.00 O ATOM 292 NE2 GLN A 31 -2.680 -6.731 3.689 1.00 0.00 N ATOM 0 H GLN A 31 -1.813 -6.862 -0.844 1.00 0.00 H new ATOM 0 HA GLN A 31 0.745 -5.770 -0.135 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.780 -8.259 0.765 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.697 -7.688 1.514 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.402 -5.606 2.218 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.859 -6.033 1.342 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -3.169 -5.933 3.283 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -3.059 -7.195 4.515 1.00 0.00 H new ATOM 301 N ASP A 32 0.837 -7.994 -2.336 1.00 0.00 N ATOM 302 CA ASP A 32 1.795 -8.422 -3.353 1.00 0.00 C ATOM 303 C ASP A 32 2.778 -7.302 -3.704 1.00 0.00 C ATOM 304 O ASP A 32 3.969 -7.522 -3.915 1.00 0.00 O ATOM 305 CB ASP A 32 1.002 -8.839 -4.595 1.00 0.00 C ATOM 306 CG ASP A 32 1.817 -9.738 -5.536 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.180 -10.869 -5.131 1.00 0.00 O ATOM 308 OD2 ASP A 32 2.072 -9.330 -6.694 1.00 0.00 O ATOM 0 H ASP A 32 -0.131 -8.013 -2.656 1.00 0.00 H new ATOM 0 HA ASP A 32 2.384 -9.256 -2.971 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.099 -9.365 -4.286 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.683 -7.948 -5.135 1.00 0.00 H new ATOM 313 N TRP A 33 2.252 -6.080 -3.677 1.00 0.00 N ATOM 314 CA TRP A 33 2.937 -4.799 -3.760 1.00 0.00 C ATOM 315 C TRP A 33 3.276 -4.246 -2.376 1.00 0.00 C ATOM 316 O TRP A 33 3.131 -3.062 -2.092 1.00 0.00 O ATOM 317 CB TRP A 33 2.154 -3.785 -4.598 1.00 0.00 C ATOM 318 CG TRP A 33 1.634 -4.149 -5.964 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.669 -5.360 -6.571 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.933 -3.267 -6.896 1.00 0.00 C ATOM 321 NE1 TRP A 33 0.998 -5.301 -7.778 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.499 -4.040 -8.014 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.611 -1.892 -6.902 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.266 -3.495 -9.057 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.136 -1.329 -7.957 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.595 -2.130 -9.017 1.00 0.00 C ATOM 0 H TRP A 33 1.244 -5.953 -3.588 1.00 0.00 H new ATOM 0 HA TRP A 33 3.881 -4.977 -4.275 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.297 -3.472 -4.002 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.793 -2.911 -4.721 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.150 -6.241 -6.171 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.887 -6.091 -8.413 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.941 -1.264 -6.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.596 -4.115 -9.877 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.358 -0.272 -7.951 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.200 -1.696 -9.800 1.00 0.00 H new ATOM 337 N LEU A 34 3.758 -5.149 -1.532 1.00 0.00 N ATOM 338 CA LEU A 34 4.459 -4.922 -0.272 1.00 0.00 C ATOM 339 C LEU A 34 5.701 -5.835 -0.252 1.00 0.00 C ATOM 340 O LEU A 34 5.586 -7.056 -0.125 1.00 0.00 O ATOM 341 CB LEU A 34 3.475 -5.163 0.889 1.00 0.00 C ATOM 342 CG LEU A 34 4.018 -4.723 2.257 1.00 0.00 C ATOM 343 CD1 LEU A 34 3.982 -3.206 2.419 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.172 -5.329 3.379 1.00 0.00 C ATOM 0 H LEU A 34 3.661 -6.145 -1.727 1.00 0.00 H new ATOM 0 HA LEU A 34 4.814 -3.897 -0.162 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.548 -4.627 0.686 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.227 -6.224 0.930 1.00 0.00 H new ATOM 0 HG LEU A 34 5.050 -5.069 2.314 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.374 -2.935 3.399 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.592 -2.743 1.644 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.954 -2.855 2.330 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.566 -5.011 4.344 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.140 -4.992 3.279 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.207 -6.417 3.314 1.00 0.00 H new ATOM 356 N CYS A 35 6.882 -5.246 -0.452 1.00 0.00 N ATOM 357 CA CYS A 35 8.148 -5.873 -0.811 1.00 0.00 C ATOM 358 C CYS A 35 8.010 -6.769 -2.053 1.00 0.00 C ATOM 359 O CYS A 35 8.148 -7.994 -2.010 1.00 0.00 O ATOM 360 CB CYS A 35 8.729 -6.509 0.429 1.00 0.00 C ATOM 361 SG CYS A 35 10.310 -7.361 0.313 1.00 0.00 S ATOM 0 H CYS A 35 6.981 -4.235 -0.358 1.00 0.00 H new ATOM 0 HA CYS A 35 8.882 -5.139 -1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.830 -5.728 1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.997 -7.223 0.806 1.00 0.00 H new ATOM 366 N ASP A 36 7.718 -6.123 -3.184 1.00 0.00 N ATOM 367 CA ASP A 36 7.709 -6.765 -4.507 1.00 0.00 C ATOM 368 C ASP A 36 9.128 -6.841 -5.110 1.00 0.00 C ATOM 369 O ASP A 36 9.360 -7.538 -6.100 1.00 0.00 O ATOM 370 CB ASP A 36 6.762 -5.988 -5.436 1.00 0.00 C ATOM 371 CG ASP A 36 6.510 -6.697 -6.782 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.207 -7.915 -6.796 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.581 -6.025 -7.838 1.00 0.00 O ATOM 0 H ASP A 36 7.479 -5.132 -3.211 1.00 0.00 H new ATOM 0 HA ASP A 36 7.354 -7.790 -4.398 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.809 -5.838 -4.929 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.181 -5.000 -5.627 1.00 0.00 H new ATOM 378 N GLY A 37 10.084 -6.111 -4.522 1.00 0.00 N ATOM 379 CA GLY A 37 11.409 -5.850 -5.099 1.00 0.00 C ATOM 380 C GLY A 37 11.446 -4.652 -6.055 1.00 0.00 C ATOM 381 O GLY A 37 12.439 -4.405 -6.747 1.00 0.00 O ATOM 0 H GLY A 37 9.954 -5.675 -3.609 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.119 -5.679 -4.290 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.743 -6.739 -5.634 1.00 0.00 H new ATOM 385 N HIS A 38 10.320 -3.948 -6.117 1.00 0.00 N ATOM 386 CA HIS A 38 9.951 -2.829 -6.966 1.00 0.00 C ATOM 387 C HIS A 38 9.021 -1.893 -6.170 1.00 0.00 C ATOM 388 O HIS A 38 7.985 -2.377 -5.706 1.00 0.00 O ATOM 389 CB HIS A 38 9.244 -3.426 -8.188 1.00 0.00 C ATOM 390 CG HIS A 38 8.431 -2.424 -8.970 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.897 -1.479 -9.867 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.105 -2.186 -8.748 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.857 -0.668 -10.168 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.753 -1.095 -9.518 1.00 0.00 N ATOM 0 H HIS A 38 9.549 -4.183 -5.491 1.00 0.00 H new ATOM 0 HA HIS A 38 10.811 -2.243 -7.289 1.00 0.00 H new ATOM 0 HB2 HIS A 38 9.990 -3.869 -8.848 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.590 -4.234 -7.859 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.454 -2.746 -8.093 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.903 0.188 -10.826 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.822 -0.684 -9.584 1.00 0.00 H new ATOM 403 N PRO A 39 9.350 -0.601 -5.975 1.00 0.00 N ATOM 404 CA PRO A 39 8.479 0.315 -5.250 1.00 0.00 C ATOM 405 C PRO A 39 7.246 0.681 -6.065 1.00 0.00 C ATOM 406 O PRO A 39 7.303 0.768 -7.293 1.00 0.00 O ATOM 407 CB PRO A 39 9.274 1.584 -4.991 1.00 0.00 C ATOM 408 CG PRO A 39 10.580 1.439 -5.780 1.00 0.00 C ATOM 409 CD PRO A 39 10.457 0.128 -6.565 1.00 0.00 C ATOM 0 HA PRO A 39 8.146 -0.163 -4.328 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.719 2.464 -5.315 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.474 1.708 -3.927 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.725 2.284 -6.453 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.440 1.413 -5.110 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.274 0.324 -7.622 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.379 -0.450 -6.503 1.00 0.00 H new ATOM 417 N ASP A 40 6.163 1.026 -5.382 1.00 0.00 N ATOM 418 CA ASP A 40 4.948 1.522 -6.031 1.00 0.00 C ATOM 419 C ASP A 40 4.173 2.493 -5.128 1.00 0.00 C ATOM 420 O ASP A 40 3.093 2.950 -5.500 1.00 0.00 O ATOM 421 CB ASP A 40 4.078 0.332 -6.499 1.00 0.00 C ATOM 422 CG ASP A 40 3.593 0.534 -7.947 1.00 0.00 C ATOM 423 OD1 ASP A 40 2.541 1.179 -8.164 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.280 0.054 -8.883 1.00 0.00 O ATOM 0 H ASP A 40 6.098 0.972 -4.366 1.00 0.00 H new ATOM 0 HA ASP A 40 5.235 2.097 -6.911 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.653 -0.592 -6.430 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.219 0.223 -5.837 1.00 0.00 H new ATOM 429 N CYS A 41 4.705 2.831 -3.939 1.00 0.00 N ATOM 430 CA CYS A 41 3.879 3.450 -2.883 1.00 0.00 C ATOM 431 C CYS A 41 3.528 4.939 -3.060 1.00 0.00 C ATOM 432 O CYS A 41 3.148 5.628 -2.116 1.00 0.00 O ATOM 433 CB CYS A 41 4.415 3.144 -1.487 1.00 0.00 C ATOM 434 SG CYS A 41 3.346 2.177 -0.359 1.00 0.00 S ATOM 0 H CYS A 41 5.683 2.690 -3.687 1.00 0.00 H new ATOM 0 HA CYS A 41 2.913 2.959 -3.003 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.357 2.607 -1.600 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.645 4.092 -1.001 1.00 0.00 H new ATOM 439 N ASP A 42 3.817 5.466 -4.242 1.00 0.00 N ATOM 440 CA ASP A 42 4.135 6.862 -4.593 1.00 0.00 C ATOM 441 C ASP A 42 5.225 7.546 -3.734 1.00 0.00 C ATOM 442 O ASP A 42 5.674 8.655 -4.028 1.00 0.00 O ATOM 443 CB ASP A 42 2.838 7.679 -4.729 1.00 0.00 C ATOM 444 CG ASP A 42 3.044 9.017 -5.462 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.473 9.003 -6.643 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.729 10.086 -4.883 1.00 0.00 O ATOM 0 H ASP A 42 3.839 4.872 -5.071 1.00 0.00 H new ATOM 0 HA ASP A 42 4.624 6.826 -5.567 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.097 7.087 -5.266 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.432 7.874 -3.736 1.00 0.00 H new ATOM 451 N ASP A 43 5.742 6.820 -2.745 1.00 0.00 N ATOM 452 CA ASP A 43 6.996 7.047 -2.030 1.00 0.00 C ATOM 453 C ASP A 43 7.940 5.838 -2.080 1.00 0.00 C ATOM 454 O ASP A 43 9.074 5.889 -1.607 1.00 0.00 O ATOM 455 CB ASP A 43 6.712 7.490 -0.589 1.00 0.00 C ATOM 456 CG ASP A 43 7.601 8.639 -0.068 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.632 8.991 -0.691 1.00 0.00 O ATOM 458 OD2 ASP A 43 7.247 9.220 0.986 1.00 0.00 O ATOM 0 H ASP A 43 5.257 5.993 -2.396 1.00 0.00 H new ATOM 0 HA ASP A 43 7.523 7.852 -2.543 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.669 7.799 -0.520 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.834 6.630 0.069 1.00 0.00 H new ATOM 463 N GLY A 44 7.464 4.726 -2.651 1.00 0.00 N ATOM 464 CA GLY A 44 8.175 3.442 -2.569 1.00 0.00 C ATOM 465 C GLY A 44 8.222 2.826 -1.179 1.00 0.00 C ATOM 466 O GLY A 44 8.985 1.897 -0.940 1.00 0.00 O ATOM 0 H GLY A 44 6.590 4.688 -3.175 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.699 2.735 -3.248 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.196 3.585 -2.922 1.00 0.00 H new ATOM 470 N ARG A 45 7.375 3.306 -0.269 1.00 0.00 N ATOM 471 CA ARG A 45 7.287 2.865 1.132 1.00 0.00 C ATOM 472 C ARG A 45 6.566 1.532 1.288 1.00 0.00 C ATOM 473 O ARG A 45 6.337 1.074 2.406 1.00 0.00 O ATOM 474 CB ARG A 45 6.758 3.985 2.052 1.00 0.00 C ATOM 475 CG ARG A 45 5.321 4.451 1.769 1.00 0.00 C ATOM 476 CD ARG A 45 4.771 5.319 2.905 1.00 0.00 C ATOM 477 NE ARG A 45 4.439 4.491 4.080 1.00 0.00 N ATOM 478 CZ ARG A 45 4.471 4.830 5.357 1.00 0.00 C ATOM 479 NH1 ARG A 45 4.807 6.025 5.756 1.00 0.00 N ATOM 480 NH2 ARG A 45 4.165 3.958 6.274 1.00 0.00 N ATOM 0 H ARG A 45 6.704 4.041 -0.491 1.00 0.00 H new ATOM 0 HA ARG A 45 8.303 2.663 1.472 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.812 3.639 3.084 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.423 4.844 1.968 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.299 5.015 0.837 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.677 3.582 1.631 1.00 0.00 H new ATOM 0 HD2 ARG A 45 5.507 6.074 3.182 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.882 5.851 2.566 1.00 0.00 H new ATOM 0 HE ARG A 45 4.147 3.534 3.881 1.00 0.00 H new ATOM 0 HH11 ARG A 45 5.058 6.739 5.072 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.819 6.246 6.752 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.900 3.010 6.008 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.191 4.223 7.259 1.00 0.00 H new ATOM 494 N ASP A 46 6.251 0.889 0.164 1.00 0.00 N ATOM 495 CA ASP A 46 5.870 -0.499 0.110 1.00 0.00 C ATOM 496 C ASP A 46 7.081 -1.416 0.191 1.00 0.00 C ATOM 497 O ASP A 46 7.001 -2.539 0.687 1.00 0.00 O ATOM 498 CB ASP A 46 5.117 -0.806 -1.181 1.00 0.00 C ATOM 499 CG ASP A 46 5.889 -0.481 -2.465 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.386 0.665 -2.601 1.00 0.00 O ATOM 501 OD2 ASP A 46 5.974 -1.361 -3.347 1.00 0.00 O ATOM 0 H ASP A 46 6.258 1.341 -0.750 1.00 0.00 H new ATOM 0 HA ASP A 46 5.225 -0.681 0.970 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.854 -1.864 -1.189 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.183 -0.245 -1.183 1.00 0.00 H new ATOM 506 N GLU A 47 8.213 -0.926 -0.304 1.00 0.00 N ATOM 507 CA GLU A 47 9.462 -1.666 -0.252 1.00 0.00 C ATOM 508 C GLU A 47 10.126 -1.595 1.121 1.00 0.00 C ATOM 509 O GLU A 47 10.808 -2.526 1.555 1.00 0.00 O ATOM 510 CB GLU A 47 10.416 -1.085 -1.288 1.00 0.00 C ATOM 511 CG GLU A 47 9.956 -1.430 -2.694 1.00 0.00 C ATOM 512 CD GLU A 47 10.455 -2.823 -3.088 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.645 -2.958 -3.458 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.659 -3.788 -3.013 1.00 0.00 O ATOM 0 H GLU A 47 8.287 -0.011 -0.749 1.00 0.00 H new ATOM 0 HA GLU A 47 9.237 -2.713 -0.457 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.470 -0.002 -1.173 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.421 -1.474 -1.123 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.868 -1.398 -2.746 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.331 -0.689 -3.399 1.00 0.00 H new ATOM 521 N TRP A 48 9.945 -0.452 1.780 1.00 0.00 N ATOM 522 CA TRP A 48 10.735 -0.010 2.920 1.00 0.00 C ATOM 523 C TRP A 48 10.597 -0.940 4.118 1.00 0.00 C ATOM 524 O TRP A 48 9.555 -1.053 4.769 1.00 0.00 O ATOM 525 CB TRP A 48 10.401 1.413 3.340 1.00 0.00 C ATOM 526 CG TRP A 48 10.636 2.526 2.370 1.00 0.00 C ATOM 527 CD1 TRP A 48 11.074 2.455 1.092 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.351 3.926 2.615 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.985 3.707 0.506 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.566 4.663 1.416 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.877 4.616 3.745 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.316 6.043 1.350 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.635 6.003 3.693 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.853 6.715 2.497 1.00 0.00 C ATOM 0 H TRP A 48 9.216 0.214 1.523 1.00 0.00 H new ATOM 0 HA TRP A 48 11.770 -0.036 2.580 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.348 1.436 3.619 1.00 0.00 H new ATOM 0 HB3 TRP A 48 10.974 1.634 4.241 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.436 1.562 0.605 1.00 0.00 H new ATOM 0 HE1 TRP A 48 11.201 3.900 -0.472 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.696 4.077 4.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.477 6.583 0.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.282 6.522 4.572 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.665 7.778 2.460 1.00 0.00 H new ATOM 545 N GLY A 49 11.706 -1.610 4.377 1.00 0.00 N ATOM 546 CA GLY A 49 11.889 -2.560 5.466 1.00 0.00 C ATOM 547 C GLY A 49 11.236 -3.928 5.224 1.00 0.00 C ATOM 548 O GLY A 49 11.376 -4.811 6.073 1.00 0.00 O ATOM 0 H GLY A 49 12.545 -1.503 3.807 1.00 0.00 H new ATOM 0 HA2 GLY A 49 12.957 -2.704 5.632 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.479 -2.131 6.380 1.00 0.00 H new ATOM 552 N CYS A 50 10.544 -4.125 4.087 1.00 0.00 N ATOM 553 CA CYS A 50 9.846 -5.344 3.674 1.00 0.00 C ATOM 554 C CYS A 50 8.991 -6.030 4.774 1.00 0.00 C ATOM 555 O CYS A 50 8.785 -7.248 4.776 1.00 0.00 O ATOM 556 CB CYS A 50 10.938 -6.189 3.003 1.00 0.00 C ATOM 557 SG CYS A 50 10.573 -7.809 2.271 1.00 0.00 S ATOM 0 H CYS A 50 10.455 -3.385 3.391 1.00 0.00 H new ATOM 0 HA CYS A 50 9.037 -5.141 2.972 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.372 -5.576 2.213 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.718 -6.347 3.748 1.00 0.00 H new ATOM 562 N GLY A 51 8.460 -5.228 5.705 1.00 0.00 N ATOM 563 CA GLY A 51 7.641 -5.650 6.856 1.00 0.00 C ATOM 564 C GLY A 51 7.123 -4.473 7.682 1.00 0.00 C ATOM 565 O GLY A 51 5.899 -4.217 7.647 1.00 0.00 O ATOM 0 H GLY A 51 8.594 -4.217 5.678 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.795 -6.236 6.498 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.233 -6.304 7.496 1.00 0.00 H new