USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 244 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 9 GLN : amide:sc= -1.05 K(o=-1.1,f=-3.2!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.57 X(o=-0.57,f=-0.34) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -3.46! C(o=-3.5!,f=-3.4!) USER MOD Single : A 32 HIS : no HD1:sc= -0.506 X(o=-0.51,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 3.527 5.952 -0.381 1.00 0.00 N ATOM 54 CA CYS A 5 2.959 6.135 -1.706 1.00 0.00 C ATOM 55 C CYS A 5 1.493 6.542 -1.547 1.00 0.00 C ATOM 56 O CYS A 5 0.594 5.726 -1.745 1.00 0.00 O ATOM 57 CB CYS A 5 3.114 4.880 -2.566 1.00 0.00 C ATOM 58 SG CYS A 5 2.180 4.908 -4.140 1.00 0.00 S ATOM 0 HA CYS A 5 3.499 6.923 -2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.171 4.738 -2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.793 4.016 -1.984 1.00 0.00 H new ATOM 63 N PRO A 6 1.292 7.837 -1.182 1.00 0.00 N ATOM 64 CA PRO A 6 -0.050 8.361 -0.995 1.00 0.00 C ATOM 65 C PRO A 6 -0.739 8.597 -2.341 1.00 0.00 C ATOM 66 O PRO A 6 -0.125 8.435 -3.394 1.00 0.00 O ATOM 67 CB PRO A 6 0.135 9.638 -0.191 1.00 0.00 C ATOM 68 CG PRO A 6 1.595 10.026 -0.356 1.00 0.00 C ATOM 69 CD PRO A 6 2.332 8.831 -0.939 1.00 0.00 C ATOM 0 HA PRO A 6 -0.704 7.665 -0.469 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.523 10.427 -0.555 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -0.110 9.478 0.859 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.688 10.890 -1.014 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.026 10.309 0.605 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.849 9.096 -1.861 1.00 0.00 H new ATOM 0 HD3 PRO A 6 3.086 8.455 -0.247 1.00 0.00 H new ATOM 77 N PRO A 7 -2.040 8.986 -2.260 1.00 0.00 N ATOM 78 CA PRO A 7 -2.819 9.246 -3.459 1.00 0.00 C ATOM 79 C PRO A 7 -2.423 10.581 -4.091 1.00 0.00 C ATOM 80 O PRO A 7 -1.982 11.495 -3.396 1.00 0.00 O ATOM 81 CB PRO A 7 -4.268 9.212 -3.001 1.00 0.00 C ATOM 82 CG PRO A 7 -4.233 9.397 -1.493 1.00 0.00 C ATOM 83 CD PRO A 7 -2.801 9.188 -1.030 1.00 0.00 C ATOM 0 HA PRO A 7 -2.645 8.508 -4.242 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.847 10.003 -3.478 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.740 8.266 -3.268 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.580 10.394 -1.223 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.899 8.685 -1.006 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.434 10.051 -0.475 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.721 8.326 -0.368 1.00 0.00 H new ATOM 91 N GLY A 8 -2.595 10.652 -5.403 1.00 0.00 N ATOM 92 CA GLY A 8 -2.261 11.861 -6.138 1.00 0.00 C ATOM 93 C GLY A 8 -2.469 11.664 -7.641 1.00 0.00 C ATOM 94 O GLY A 8 -1.511 11.436 -8.379 1.00 0.00 O ATOM 0 H GLY A 8 -2.961 9.892 -5.976 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.880 12.687 -5.787 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.224 12.134 -5.943 1.00 0.00 H new ATOM 98 N GLN A 9 -3.726 11.759 -8.049 1.00 0.00 N ATOM 99 CA GLN A 9 -4.071 11.595 -9.451 1.00 0.00 C ATOM 100 C GLN A 9 -4.998 12.724 -9.906 1.00 0.00 C ATOM 101 O GLN A 9 -5.707 12.587 -10.901 1.00 0.00 O ATOM 102 CB GLN A 9 -4.709 10.227 -9.702 1.00 0.00 C ATOM 103 CG GLN A 9 -4.691 9.878 -11.191 1.00 0.00 C ATOM 104 CD GLN A 9 -6.103 9.908 -11.779 1.00 0.00 C ATOM 105 OE1 GLN A 9 -7.098 9.885 -11.073 1.00 0.00 O ATOM 106 NE2 GLN A 9 -6.136 9.961 -13.107 1.00 0.00 N ATOM 0 H GLN A 9 -4.517 11.947 -7.434 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.154 11.645 -10.039 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.173 9.463 -9.139 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.736 10.229 -9.338 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.056 10.584 -11.726 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.256 8.888 -11.331 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.266 9.978 -13.639 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.032 9.985 -13.594 1.00 0.00 H new ATOM 115 N PHE A 10 -4.962 13.815 -9.154 1.00 0.00 N ATOM 116 CA PHE A 10 -5.790 14.967 -9.467 1.00 0.00 C ATOM 117 C PHE A 10 -5.342 15.625 -10.774 1.00 0.00 C ATOM 118 O PHE A 10 -4.723 14.979 -11.618 1.00 0.00 O ATOM 119 CB PHE A 10 -5.617 15.966 -8.322 1.00 0.00 C ATOM 120 CG PHE A 10 -4.193 16.505 -8.176 1.00 0.00 C ATOM 121 CD1 PHE A 10 -3.170 15.916 -8.850 1.00 0.00 C ATOM 122 CD2 PHE A 10 -3.950 17.575 -7.371 1.00 0.00 C ATOM 123 CE1 PHE A 10 -1.848 16.416 -8.715 1.00 0.00 C ATOM 124 CE2 PHE A 10 -2.628 18.075 -7.235 1.00 0.00 C ATOM 125 CZ PHE A 10 -1.605 17.485 -7.910 1.00 0.00 C ATOM 0 H PHE A 10 -4.372 13.925 -8.329 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.829 14.658 -9.584 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.297 16.803 -8.478 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.911 15.487 -7.388 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.363 15.067 -9.489 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.762 18.044 -6.836 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.036 15.948 -9.251 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.435 18.924 -6.596 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.600 17.866 -7.807 1.00 0.00 H new ATOM 135 N ARG A 11 -5.673 16.902 -10.900 1.00 0.00 N ATOM 136 CA ARG A 11 -5.312 17.654 -12.090 1.00 0.00 C ATOM 137 C ARG A 11 -4.331 18.773 -11.733 1.00 0.00 C ATOM 138 O ARG A 11 -4.172 19.728 -12.491 1.00 0.00 O ATOM 139 CB ARG A 11 -6.550 18.262 -12.752 1.00 0.00 C ATOM 140 CG ARG A 11 -6.667 17.814 -14.210 1.00 0.00 C ATOM 141 CD ARG A 11 -6.055 18.852 -15.154 1.00 0.00 C ATOM 142 NE ARG A 11 -6.920 19.028 -16.342 1.00 0.00 N ATOM 143 CZ ARG A 11 -8.113 19.659 -16.323 1.00 0.00 C ATOM 144 NH1 ARG A 11 -8.594 20.181 -15.175 1.00 0.00 N ATOM 145 NH2 ARG A 11 -8.802 19.758 -17.445 1.00 0.00 N ATOM 0 H ARG A 11 -6.187 17.435 -10.198 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.841 16.963 -12.790 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.444 17.964 -12.203 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.495 19.350 -12.705 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.163 16.856 -14.341 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.716 17.660 -14.464 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.938 19.803 -14.635 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.060 18.533 -15.463 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.594 18.649 -17.231 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.055 20.100 -14.313 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.496 20.656 -15.170 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.431 19.361 -18.308 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.705 20.232 -17.449 1.00 0.00 H new ATOM 158 N CYS A 12 -3.699 18.617 -10.579 1.00 0.00 N ATOM 159 CA CYS A 12 -2.738 19.602 -10.113 1.00 0.00 C ATOM 160 C CYS A 12 -3.507 20.840 -9.646 1.00 0.00 C ATOM 161 O CYS A 12 -3.259 21.946 -10.124 1.00 0.00 O ATOM 162 CB CYS A 12 -1.709 19.943 -11.192 1.00 0.00 C ATOM 163 SG CYS A 12 -0.311 20.976 -10.621 1.00 0.00 S ATOM 0 H CYS A 12 -3.834 17.823 -9.953 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.169 19.192 -9.278 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.312 19.014 -11.602 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.216 20.460 -12.007 1.00 0.00 H new ATOM 168 N SER A 13 -4.425 20.612 -8.719 1.00 0.00 N ATOM 169 CA SER A 13 -5.232 21.695 -8.182 1.00 0.00 C ATOM 170 C SER A 13 -5.510 21.454 -6.697 1.00 0.00 C ATOM 171 O SER A 13 -6.314 22.160 -6.090 1.00 0.00 O ATOM 172 CB SER A 13 -6.546 21.837 -8.953 1.00 0.00 C ATOM 173 OG SER A 13 -7.137 20.572 -9.237 1.00 0.00 O ATOM 0 H SER A 13 -4.628 19.693 -8.326 1.00 0.00 H new ATOM 0 HA SER A 13 -4.675 22.625 -8.294 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.243 22.441 -8.373 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.363 22.370 -9.886 1.00 0.00 H new ATOM 0 HG SER A 13 -7.974 20.705 -9.728 1.00 0.00 H new ATOM 179 N GLU A 14 -4.830 20.455 -6.155 1.00 0.00 N ATOM 180 CA GLU A 14 -4.995 20.112 -4.752 1.00 0.00 C ATOM 181 C GLU A 14 -4.206 18.844 -4.420 1.00 0.00 C ATOM 182 O GLU A 14 -4.578 17.749 -4.841 1.00 0.00 O ATOM 183 CB GLU A 14 -6.474 19.947 -4.398 1.00 0.00 C ATOM 184 CG GLU A 14 -7.209 19.145 -5.474 1.00 0.00 C ATOM 185 CD GLU A 14 -8.708 19.074 -5.176 1.00 0.00 C ATOM 186 OE1 GLU A 14 -9.102 18.849 -4.022 1.00 0.00 O ATOM 187 OE2 GLU A 14 -9.476 19.265 -6.195 1.00 0.00 O ATOM 0 H GLU A 14 -4.164 19.872 -6.661 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.601 20.930 -4.149 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.567 19.443 -3.436 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.937 20.928 -4.290 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.050 19.606 -6.449 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.797 18.137 -5.527 1.00 0.00 H new ATOM 195 N PRO A 15 -3.104 19.038 -3.648 1.00 0.00 N ATOM 196 CA PRO A 15 -2.260 17.923 -3.254 1.00 0.00 C ATOM 197 C PRO A 15 -2.926 17.092 -2.155 1.00 0.00 C ATOM 198 O PRO A 15 -3.081 17.559 -1.028 1.00 0.00 O ATOM 199 CB PRO A 15 -0.952 18.557 -2.810 1.00 0.00 C ATOM 200 CG PRO A 15 -1.270 20.016 -2.530 1.00 0.00 C ATOM 201 CD PRO A 15 -2.633 20.320 -3.131 1.00 0.00 C ATOM 0 HA PRO A 15 -2.089 17.217 -4.067 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.562 18.064 -1.919 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.191 18.465 -3.585 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.275 20.206 -1.457 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.508 20.663 -2.965 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -3.316 20.720 -2.382 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.559 21.064 -3.924 1.00 0.00 H new ATOM 209 N PRO A 16 -3.312 15.844 -2.532 1.00 0.00 N ATOM 210 CA PRO A 16 -3.957 14.944 -1.591 1.00 0.00 C ATOM 211 C PRO A 16 -2.945 14.369 -0.599 1.00 0.00 C ATOM 212 O PRO A 16 -3.221 14.285 0.597 1.00 0.00 O ATOM 213 CB PRO A 16 -4.615 13.879 -2.453 1.00 0.00 C ATOM 214 CG PRO A 16 -3.929 13.957 -3.808 1.00 0.00 C ATOM 215 CD PRO A 16 -3.144 15.258 -3.859 1.00 0.00 C ATOM 0 HA PRO A 16 -4.697 15.447 -0.968 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.495 12.890 -2.011 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.686 14.059 -2.546 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.265 13.105 -3.949 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.665 13.924 -4.611 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.092 15.078 -4.082 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.526 15.921 -4.636 1.00 0.00 H new ATOM 223 N GLY A 17 -1.793 13.988 -1.132 1.00 0.00 N ATOM 224 CA GLY A 17 -0.738 13.423 -0.309 1.00 0.00 C ATOM 225 C GLY A 17 0.624 13.559 -0.993 1.00 0.00 C ATOM 226 O GLY A 17 0.969 12.760 -1.862 1.00 0.00 O ATOM 0 H GLY A 17 -1.568 14.060 -2.124 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.716 13.928 0.657 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.948 12.371 -0.114 1.00 0.00 H new ATOM 230 N ALA A 18 1.362 14.578 -0.575 1.00 0.00 N ATOM 231 CA ALA A 18 2.678 14.829 -1.137 1.00 0.00 C ATOM 232 C ALA A 18 3.651 13.755 -0.645 1.00 0.00 C ATOM 233 O ALA A 18 3.739 13.494 0.554 1.00 0.00 O ATOM 234 CB ALA A 18 3.131 16.241 -0.764 1.00 0.00 C ATOM 0 H ALA A 18 1.073 15.239 0.146 1.00 0.00 H new ATOM 0 HA ALA A 18 2.648 14.773 -2.225 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.118 16.430 -1.186 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.422 16.967 -1.161 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.176 16.334 0.321 1.00 0.00 H new ATOM 240 N HIS A 19 4.357 13.161 -1.595 1.00 0.00 N ATOM 241 CA HIS A 19 5.320 12.122 -1.274 1.00 0.00 C ATOM 242 C HIS A 19 5.967 11.606 -2.561 1.00 0.00 C ATOM 243 O HIS A 19 5.505 10.627 -3.143 1.00 0.00 O ATOM 244 CB HIS A 19 4.665 11.009 -0.453 1.00 0.00 C ATOM 245 CG HIS A 19 5.356 10.726 0.860 1.00 0.00 C ATOM 246 ND1 HIS A 19 4.787 9.951 1.855 1.00 0.00 N ATOM 247 CD2 HIS A 19 6.574 11.122 1.329 1.00 0.00 C ATOM 248 CE1 HIS A 19 5.633 9.890 2.873 1.00 0.00 C ATOM 249 NE2 HIS A 19 6.740 10.617 2.545 1.00 0.00 N ATOM 0 H HIS A 19 4.281 13.380 -2.588 1.00 0.00 H new ATOM 0 HA HIS A 19 6.112 12.536 -0.651 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.628 11.280 -0.255 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.648 10.095 -1.047 1.00 0.00 H new ATOM 0 HD2 HIS A 19 7.283 11.742 0.800 1.00 0.00 H new ATOM 0 HE1 HIS A 19 5.474 9.358 3.800 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.560 10.750 3.137 1.00 0.00 H new ATOM 257 N GLY A 20 7.028 12.289 -2.966 1.00 0.00 N ATOM 258 CA GLY A 20 7.744 11.912 -4.173 1.00 0.00 C ATOM 259 C GLY A 20 8.048 10.412 -4.185 1.00 0.00 C ATOM 260 O GLY A 20 8.295 9.834 -5.242 1.00 0.00 O ATOM 0 H GLY A 20 7.409 13.101 -2.480 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.150 12.173 -5.049 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.675 12.476 -4.239 1.00 0.00 H new ATOM 264 N GLU A 21 8.020 9.826 -2.997 1.00 0.00 N ATOM 265 CA GLU A 21 8.290 8.405 -2.857 1.00 0.00 C ATOM 266 C GLU A 21 7.474 7.607 -3.876 1.00 0.00 C ATOM 267 O GLU A 21 7.839 6.487 -4.229 1.00 0.00 O ATOM 268 CB GLU A 21 8.002 7.930 -1.431 1.00 0.00 C ATOM 269 CG GLU A 21 8.953 6.802 -1.027 1.00 0.00 C ATOM 270 CD GLU A 21 8.831 5.613 -1.982 1.00 0.00 C ATOM 271 OE1 GLU A 21 7.769 4.976 -2.046 1.00 0.00 O ATOM 272 OE2 GLU A 21 9.889 5.359 -2.675 1.00 0.00 O ATOM 0 H GLU A 21 7.814 10.309 -2.123 1.00 0.00 H new ATOM 0 HA GLU A 21 9.348 8.235 -3.055 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.107 8.765 -0.738 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.971 7.584 -1.360 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.979 7.169 -1.027 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.730 6.480 -0.010 1.00 0.00 H new ATOM 280 N CYS A 22 6.384 8.216 -4.320 1.00 0.00 N ATOM 281 CA CYS A 22 5.513 7.576 -5.291 1.00 0.00 C ATOM 282 C CYS A 22 5.110 8.619 -6.336 1.00 0.00 C ATOM 283 O CYS A 22 5.632 8.620 -7.450 1.00 0.00 O ATOM 284 CB CYS A 22 4.293 6.937 -4.623 1.00 0.00 C ATOM 285 SG CYS A 22 3.388 5.736 -5.666 1.00 0.00 S ATOM 0 H CYS A 22 6.084 9.145 -4.025 1.00 0.00 H new ATOM 0 HA CYS A 22 6.046 6.761 -5.779 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.617 6.434 -3.712 1.00 0.00 H new ATOM 0 HB3 CYS A 22 3.605 7.727 -4.323 1.00 0.00 H new ATOM 290 N TYR A 23 4.186 9.481 -5.939 1.00 0.00 N ATOM 291 CA TYR A 23 3.707 10.527 -6.827 1.00 0.00 C ATOM 292 C TYR A 23 4.505 11.818 -6.634 1.00 0.00 C ATOM 293 O TYR A 23 5.103 12.031 -5.580 1.00 0.00 O ATOM 294 CB TYR A 23 2.250 10.779 -6.436 1.00 0.00 C ATOM 295 CG TYR A 23 1.300 9.638 -6.806 1.00 0.00 C ATOM 296 CD1 TYR A 23 1.488 8.937 -7.981 1.00 0.00 C ATOM 297 CD2 TYR A 23 0.256 9.309 -5.967 1.00 0.00 C ATOM 298 CE1 TYR A 23 0.594 7.864 -8.330 1.00 0.00 C ATOM 299 CE2 TYR A 23 -0.638 8.235 -6.315 1.00 0.00 C ATOM 300 CZ TYR A 23 -0.425 7.566 -7.480 1.00 0.00 C ATOM 301 OH TYR A 23 -1.269 6.551 -7.809 1.00 0.00 O ATOM 0 H TYR A 23 3.756 9.477 -5.014 1.00 0.00 H new ATOM 0 HA TYR A 23 3.813 10.224 -7.869 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.197 10.948 -5.360 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.908 11.694 -6.919 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.306 9.194 -8.638 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.109 9.857 -5.048 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.729 7.308 -9.246 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.459 7.967 -5.666 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.948 6.450 -7.109 1.00 0.00 H new ATOM 311 N PRO A 24 4.488 12.668 -7.695 1.00 0.00 N ATOM 312 CA PRO A 24 5.203 13.933 -7.652 1.00 0.00 C ATOM 313 C PRO A 24 4.464 14.951 -6.781 1.00 0.00 C ATOM 314 O PRO A 24 4.840 16.121 -6.733 1.00 0.00 O ATOM 315 CB PRO A 24 5.320 14.368 -9.104 1.00 0.00 C ATOM 316 CG PRO A 24 4.269 13.574 -9.863 1.00 0.00 C ATOM 317 CD PRO A 24 3.792 12.449 -8.959 1.00 0.00 C ATOM 0 HA PRO A 24 6.189 13.844 -7.196 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.149 15.440 -9.206 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.318 14.166 -9.493 1.00 0.00 H new ATOM 0 HG2 PRO A 24 3.435 14.217 -10.145 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.687 13.171 -10.785 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.711 12.480 -8.826 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.034 11.473 -9.380 1.00 0.00 H new ATOM 325 N GLN A 25 3.427 14.468 -6.113 1.00 0.00 N ATOM 326 CA GLN A 25 2.632 15.321 -5.246 1.00 0.00 C ATOM 327 C GLN A 25 3.543 16.182 -4.369 1.00 0.00 C ATOM 328 O GLN A 25 3.136 17.243 -3.899 1.00 0.00 O ATOM 329 CB GLN A 25 1.672 14.491 -4.390 1.00 0.00 C ATOM 330 CG GLN A 25 0.593 13.837 -5.255 1.00 0.00 C ATOM 331 CD GLN A 25 0.117 14.791 -6.353 1.00 0.00 C ATOM 332 OE1 GLN A 25 -0.747 15.628 -6.152 1.00 0.00 O ATOM 333 NE2 GLN A 25 0.728 14.619 -7.521 1.00 0.00 N ATOM 0 H GLN A 25 3.119 13.497 -6.155 1.00 0.00 H new ATOM 0 HA GLN A 25 2.031 15.982 -5.871 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.229 13.722 -3.854 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.205 15.128 -3.639 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.986 12.926 -5.706 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.251 13.545 -4.631 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.443 13.899 -7.621 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.481 15.207 -8.317 1.00 0.00 H new ATOM 342 N ASP A 26 4.759 15.694 -4.175 1.00 0.00 N ATOM 343 CA ASP A 26 5.732 16.406 -3.363 1.00 0.00 C ATOM 344 C ASP A 26 5.912 17.821 -3.916 1.00 0.00 C ATOM 345 O ASP A 26 5.918 18.791 -3.159 1.00 0.00 O ATOM 346 CB ASP A 26 7.093 15.708 -3.396 1.00 0.00 C ATOM 347 CG ASP A 26 8.300 16.640 -3.280 1.00 0.00 C ATOM 348 OD1 ASP A 26 9.000 16.655 -2.257 1.00 0.00 O ATOM 349 OD2 ASP A 26 8.515 17.385 -4.311 1.00 0.00 O ATOM 0 H ASP A 26 5.093 14.813 -4.566 1.00 0.00 H new ATOM 0 HA ASP A 26 5.364 16.429 -2.337 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.133 14.984 -2.583 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.174 15.147 -4.327 1.00 0.00 H new ATOM 355 N TRP A 27 6.056 17.895 -5.231 1.00 0.00 N ATOM 356 CA TRP A 27 6.237 19.175 -5.893 1.00 0.00 C ATOM 357 C TRP A 27 5.292 20.184 -5.238 1.00 0.00 C ATOM 358 O TRP A 27 5.645 21.350 -5.066 1.00 0.00 O ATOM 359 CB TRP A 27 6.021 19.047 -7.403 1.00 0.00 C ATOM 360 CG TRP A 27 7.202 18.424 -8.150 1.00 0.00 C ATOM 361 CD1 TRP A 27 7.701 17.187 -8.019 1.00 0.00 C ATOM 362 CD2 TRP A 27 8.016 19.063 -9.156 1.00 0.00 C ATOM 363 NE1 TRP A 27 8.773 16.983 -8.864 1.00 0.00 N ATOM 364 CE2 TRP A 27 8.971 18.160 -9.577 1.00 0.00 C ATOM 365 CE3 TRP A 27 7.948 20.361 -9.692 1.00 0.00 C ATOM 366 CZ2 TRP A 27 9.930 18.457 -10.552 1.00 0.00 C ATOM 367 CZ3 TRP A 27 8.913 20.643 -10.666 1.00 0.00 C ATOM 368 CH2 TRP A 27 9.881 19.745 -11.101 1.00 0.00 C ATOM 0 H TRP A 27 6.051 17.089 -5.856 1.00 0.00 H new ATOM 0 HA TRP A 27 7.261 19.529 -5.774 1.00 0.00 H new ATOM 0 HB2 TRP A 27 5.131 18.443 -7.583 1.00 0.00 H new ATOM 0 HB3 TRP A 27 5.824 20.036 -7.817 1.00 0.00 H new ATOM 0 HD1 TRP A 27 7.313 16.444 -7.338 1.00 0.00 H new ATOM 0 HE1 TRP A 27 9.320 16.126 -8.950 1.00 0.00 H new ATOM 0 HE3 TRP A 27 7.210 21.083 -9.377 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 10.668 17.733 -10.864 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 8.905 21.627 -11.111 1.00 0.00 H new ATOM 0 HH2 TRP A 27 10.592 20.039 -11.859 1.00 0.00 H new ATOM 379 N LEU A 28 4.109 19.699 -4.889 1.00 0.00 N ATOM 380 CA LEU A 28 3.111 20.544 -4.256 1.00 0.00 C ATOM 381 C LEU A 28 3.468 20.729 -2.780 1.00 0.00 C ATOM 382 O LEU A 28 4.070 19.848 -2.168 1.00 0.00 O ATOM 383 CB LEU A 28 1.708 19.978 -4.483 1.00 0.00 C ATOM 384 CG LEU A 28 1.333 19.678 -5.936 1.00 0.00 C ATOM 385 CD1 LEU A 28 1.411 18.177 -6.223 1.00 0.00 C ATOM 386 CD2 LEU A 28 -0.040 20.257 -6.279 1.00 0.00 C ATOM 0 H LEU A 28 3.820 18.732 -5.033 1.00 0.00 H new ATOM 0 HA LEU A 28 3.107 21.535 -4.710 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.611 19.058 -3.906 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.983 20.685 -4.080 1.00 0.00 H new ATOM 0 HG LEU A 28 2.059 20.168 -6.585 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.140 17.991 -7.262 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.427 17.825 -6.044 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.722 17.645 -5.567 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.282 20.029 -7.317 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.794 19.817 -5.626 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.024 21.338 -6.139 1.00 0.00 H new ATOM 398 N CYS A 29 3.081 21.880 -2.250 1.00 0.00 N ATOM 399 CA CYS A 29 3.352 22.191 -0.857 1.00 0.00 C ATOM 400 C CYS A 29 4.846 21.984 -0.600 1.00 0.00 C ATOM 401 O CYS A 29 5.238 21.034 0.076 1.00 0.00 O ATOM 402 CB CYS A 29 2.489 21.353 0.089 1.00 0.00 C ATOM 403 SG CYS A 29 1.167 22.282 0.948 1.00 0.00 S ATOM 0 H CYS A 29 2.582 22.609 -2.760 1.00 0.00 H new ATOM 0 HA CYS A 29 3.090 23.230 -0.657 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.033 20.542 -0.480 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.135 20.894 0.837 1.00 0.00 H new ATOM 408 N ASP A 30 5.640 22.889 -1.154 1.00 0.00 N ATOM 409 CA ASP A 30 7.082 22.817 -0.994 1.00 0.00 C ATOM 410 C ASP A 30 7.621 24.205 -0.640 1.00 0.00 C ATOM 411 O ASP A 30 8.347 24.361 0.340 1.00 0.00 O ATOM 412 CB ASP A 30 7.759 22.363 -2.289 1.00 0.00 C ATOM 413 CG ASP A 30 8.098 23.487 -3.270 1.00 0.00 C ATOM 414 OD1 ASP A 30 9.055 24.233 -2.969 1.00 0.00 O ATOM 415 OD2 ASP A 30 7.393 23.576 -4.298 1.00 0.00 O ATOM 0 H ASP A 30 5.312 23.676 -1.714 1.00 0.00 H new ATOM 0 HA ASP A 30 7.298 22.098 -0.204 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.677 21.834 -2.035 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.107 21.648 -2.791 1.00 0.00 H new ATOM 420 N GLY A 31 7.246 25.177 -1.459 1.00 0.00 N ATOM 421 CA GLY A 31 7.682 26.546 -1.245 1.00 0.00 C ATOM 422 C GLY A 31 7.144 27.471 -2.338 1.00 0.00 C ATOM 423 O GLY A 31 6.638 28.553 -2.047 1.00 0.00 O ATOM 0 H GLY A 31 6.645 25.043 -2.272 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.339 26.892 -0.270 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.771 26.587 -1.233 1.00 0.00 H new ATOM 427 N HIS A 32 7.270 27.009 -3.574 1.00 0.00 N ATOM 428 CA HIS A 32 6.803 27.781 -4.713 1.00 0.00 C ATOM 429 C HIS A 32 5.733 26.988 -5.466 1.00 0.00 C ATOM 430 O HIS A 32 5.897 25.793 -5.708 1.00 0.00 O ATOM 431 CB HIS A 32 7.974 28.195 -5.606 1.00 0.00 C ATOM 432 CG HIS A 32 9.191 27.311 -5.472 1.00 0.00 C ATOM 433 ND1 HIS A 32 9.595 26.436 -6.465 1.00 0.00 N ATOM 434 CD2 HIS A 32 10.087 27.177 -4.453 1.00 0.00 C ATOM 435 CE1 HIS A 32 10.686 25.808 -6.051 1.00 0.00 C ATOM 436 NE2 HIS A 32 10.989 26.269 -4.804 1.00 0.00 N ATOM 0 H HIS A 32 7.689 26.110 -3.811 1.00 0.00 H new ATOM 0 HA HIS A 32 6.343 28.706 -4.366 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.645 28.188 -6.645 1.00 0.00 H new ATOM 0 HB3 HIS A 32 8.255 29.221 -5.367 1.00 0.00 H new ATOM 0 HD2 HIS A 32 10.066 27.718 -3.519 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.238 25.062 -6.604 1.00 0.00 H new ATOM 0 HE2 HIS A 32 11.779 25.966 -4.235 1.00 0.00 H new ATOM 444 N PRO A 33 4.634 27.703 -5.825 1.00 0.00 N ATOM 445 CA PRO A 33 3.537 27.079 -6.546 1.00 0.00 C ATOM 446 C PRO A 33 3.907 26.847 -8.012 1.00 0.00 C ATOM 447 O PRO A 33 4.711 27.586 -8.578 1.00 0.00 O ATOM 448 CB PRO A 33 2.362 28.028 -6.372 1.00 0.00 C ATOM 449 CG PRO A 33 2.961 29.363 -5.960 1.00 0.00 C ATOM 450 CD PRO A 33 4.406 29.120 -5.554 1.00 0.00 C ATOM 0 HA PRO A 33 3.291 26.088 -6.164 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.796 28.123 -7.299 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.671 27.659 -5.614 1.00 0.00 H new ATOM 0 HG2 PRO A 33 2.911 30.075 -6.784 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.399 29.794 -5.132 1.00 0.00 H new ATOM 0 HD2 PRO A 33 5.089 29.748 -6.126 1.00 0.00 H new ATOM 0 HD3 PRO A 33 4.566 29.353 -4.501 1.00 0.00 H new ATOM 458 N ASP A 34 3.302 25.817 -8.586 1.00 0.00 N ATOM 459 CA ASP A 34 3.557 25.478 -9.975 1.00 0.00 C ATOM 460 C ASP A 34 2.400 24.634 -10.511 1.00 0.00 C ATOM 461 O ASP A 34 2.620 23.598 -11.137 1.00 0.00 O ATOM 462 CB ASP A 34 4.843 24.661 -10.115 1.00 0.00 C ATOM 463 CG ASP A 34 5.077 23.629 -9.011 1.00 0.00 C ATOM 464 OD1 ASP A 34 4.514 22.520 -9.142 1.00 0.00 O ATOM 465 OD2 ASP A 34 5.813 23.971 -8.060 1.00 0.00 O ATOM 0 H ASP A 34 2.636 25.206 -8.114 1.00 0.00 H new ATOM 0 HA ASP A 34 3.657 26.407 -10.536 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.825 24.146 -11.075 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.690 25.346 -10.136 1.00 0.00 H new ATOM 470 N CYS A 35 1.191 25.108 -10.245 1.00 0.00 N ATOM 471 CA CYS A 35 -0.002 24.409 -10.693 1.00 0.00 C ATOM 472 C CYS A 35 -0.792 25.346 -11.608 1.00 0.00 C ATOM 473 O CYS A 35 -0.293 26.397 -12.008 1.00 0.00 O ATOM 474 CB CYS A 35 -0.845 23.917 -9.515 1.00 0.00 C ATOM 475 SG CYS A 35 -0.683 22.132 -9.148 1.00 0.00 S ATOM 0 H CYS A 35 1.012 25.967 -9.725 1.00 0.00 H new ATOM 0 HA CYS A 35 0.284 23.516 -11.248 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.567 24.483 -8.626 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.893 24.138 -9.719 1.00 0.00 H new ATOM 480 N ASP A 36 -2.013 24.932 -11.914 1.00 0.00 N ATOM 481 CA ASP A 36 -2.878 25.721 -12.774 1.00 0.00 C ATOM 482 C ASP A 36 -2.701 27.205 -12.445 1.00 0.00 C ATOM 483 O ASP A 36 -2.369 28.003 -13.320 1.00 0.00 O ATOM 484 CB ASP A 36 -4.349 25.361 -12.558 1.00 0.00 C ATOM 485 CG ASP A 36 -5.222 25.424 -13.812 1.00 0.00 C ATOM 486 OD1 ASP A 36 -4.940 24.759 -14.821 1.00 0.00 O ATOM 487 OD2 ASP A 36 -6.244 26.206 -13.727 1.00 0.00 O ATOM 0 H ASP A 36 -2.424 24.060 -11.581 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.605 25.512 -13.808 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.404 24.353 -12.146 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.766 26.035 -11.809 1.00 0.00 H new ATOM 493 N ASP A 37 -2.931 27.529 -11.181 1.00 0.00 N ATOM 494 CA ASP A 37 -2.802 28.903 -10.725 1.00 0.00 C ATOM 495 C ASP A 37 -1.649 28.997 -9.724 1.00 0.00 C ATOM 496 O ASP A 37 -0.680 29.719 -9.953 1.00 0.00 O ATOM 497 CB ASP A 37 -4.078 29.373 -10.024 1.00 0.00 C ATOM 498 CG ASP A 37 -4.431 30.845 -10.243 1.00 0.00 C ATOM 499 OD1 ASP A 37 -3.569 31.663 -10.597 1.00 0.00 O ATOM 500 OD2 ASP A 37 -5.668 31.146 -10.032 1.00 0.00 O ATOM 0 H ASP A 37 -3.206 26.864 -10.458 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.618 29.532 -11.596 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.911 28.760 -10.369 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.973 29.195 -8.954 1.00 0.00 H new ATOM 506 N GLY A 38 -1.792 28.256 -8.634 1.00 0.00 N ATOM 507 CA GLY A 38 -0.775 28.247 -7.597 1.00 0.00 C ATOM 508 C GLY A 38 -1.400 28.026 -6.218 1.00 0.00 C ATOM 509 O GLY A 38 -1.037 28.697 -5.253 1.00 0.00 O ATOM 0 H GLY A 38 -2.597 27.658 -8.447 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.049 27.460 -7.801 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.232 29.192 -7.607 1.00 0.00 H new ATOM 513 N ARG A 39 -2.330 27.083 -6.169 1.00 0.00 N ATOM 514 CA ARG A 39 -3.009 26.765 -4.925 1.00 0.00 C ATOM 515 C ARG A 39 -2.440 25.478 -4.323 1.00 0.00 C ATOM 516 O ARG A 39 -2.733 25.142 -3.177 1.00 0.00 O ATOM 517 CB ARG A 39 -4.513 26.595 -5.146 1.00 0.00 C ATOM 518 CG ARG A 39 -4.795 25.871 -6.464 1.00 0.00 C ATOM 519 CD ARG A 39 -6.267 25.464 -6.563 1.00 0.00 C ATOM 520 NE ARG A 39 -6.911 26.166 -7.695 1.00 0.00 N ATOM 521 CZ ARG A 39 -8.236 26.408 -7.781 1.00 0.00 C ATOM 522 NH1 ARG A 39 -9.071 26.006 -6.799 1.00 0.00 N ATOM 523 NH2 ARG A 39 -8.704 27.044 -8.839 1.00 0.00 N ATOM 0 H ARG A 39 -2.629 26.529 -6.972 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.846 27.595 -4.237 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.945 26.032 -4.318 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.996 27.572 -5.153 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.536 26.519 -7.301 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.164 24.986 -6.539 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.346 24.386 -6.701 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.783 25.705 -5.634 1.00 0.00 H new ATOM 0 HE ARG A 39 -6.316 26.487 -8.459 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.702 25.516 -5.984 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -10.071 26.193 -6.872 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.067 27.345 -9.576 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.703 27.235 -8.919 1.00 0.00 H new ATOM 536 N ASP A 40 -1.636 24.793 -5.124 1.00 0.00 N ATOM 537 CA ASP A 40 -1.024 23.551 -4.685 1.00 0.00 C ATOM 538 C ASP A 40 -0.456 23.737 -3.276 1.00 0.00 C ATOM 539 O ASP A 40 -0.351 22.778 -2.514 1.00 0.00 O ATOM 540 CB ASP A 40 0.127 23.148 -5.609 1.00 0.00 C ATOM 541 CG ASP A 40 1.261 24.170 -5.714 1.00 0.00 C ATOM 542 OD1 ASP A 40 0.933 25.372 -5.815 1.00 0.00 O ATOM 543 OD2 ASP A 40 2.429 23.726 -5.692 1.00 0.00 O ATOM 0 H ASP A 40 -1.395 25.075 -6.074 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.789 22.774 -4.701 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.541 22.203 -5.257 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.274 22.969 -6.607 1.00 0.00 H new ATOM 548 N GLU A 41 -0.104 24.978 -2.974 1.00 0.00 N ATOM 549 CA GLU A 41 0.450 25.303 -1.671 1.00 0.00 C ATOM 550 C GLU A 41 -0.101 26.642 -1.177 1.00 0.00 C ATOM 551 O GLU A 41 0.623 27.429 -0.570 1.00 0.00 O ATOM 552 CB GLU A 41 1.980 25.322 -1.715 1.00 0.00 C ATOM 553 CG GLU A 41 2.487 26.404 -2.670 1.00 0.00 C ATOM 554 CD GLU A 41 3.905 26.089 -3.152 1.00 0.00 C ATOM 555 OE1 GLU A 41 4.125 24.922 -3.542 1.00 0.00 O ATOM 556 OE2 GLU A 41 4.735 27.022 -3.120 1.00 0.00 O ATOM 0 H GLU A 41 -0.192 25.771 -3.610 1.00 0.00 H new ATOM 0 HA GLU A 41 0.149 24.527 -0.967 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.374 25.501 -0.715 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.350 24.348 -2.034 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.817 26.482 -3.526 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.476 27.371 -2.168 1.00 0.00 H new ATOM 563 N TRP A 42 -1.378 26.859 -1.457 1.00 0.00 N ATOM 564 CA TRP A 42 -2.034 28.090 -1.050 1.00 0.00 C ATOM 565 C TRP A 42 -1.760 28.300 0.441 1.00 0.00 C ATOM 566 O TRP A 42 -0.835 29.022 0.810 1.00 0.00 O ATOM 567 CB TRP A 42 -3.527 28.052 -1.384 1.00 0.00 C ATOM 568 CG TRP A 42 -4.298 29.292 -0.928 1.00 0.00 C ATOM 569 CD1 TRP A 42 -4.964 29.473 0.221 1.00 0.00 C ATOM 570 CD2 TRP A 42 -4.458 30.523 -1.663 1.00 0.00 C ATOM 571 NE1 TRP A 42 -5.539 30.726 0.280 1.00 0.00 N ATOM 572 CE2 TRP A 42 -5.221 31.385 -0.902 1.00 0.00 C ATOM 573 CE3 TRP A 42 -3.973 30.897 -2.928 1.00 0.00 C ATOM 574 CZ2 TRP A 42 -5.568 32.675 -1.320 1.00 0.00 C ATOM 575 CZ3 TRP A 42 -4.329 32.189 -3.333 1.00 0.00 C ATOM 576 CH2 TRP A 42 -5.096 33.069 -2.578 1.00 0.00 C ATOM 0 H TRP A 42 -1.975 26.203 -1.961 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.634 28.941 -1.601 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.645 27.939 -2.462 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.970 27.170 -0.921 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -5.041 28.731 1.002 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -6.095 31.100 1.049 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.373 30.239 -3.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -6.167 33.331 -0.706 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -3.984 32.526 -4.299 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -5.327 34.052 -2.960 1.00 0.00 H new ATOM 587 N GLY A 43 -2.582 27.657 1.257 1.00 0.00 N ATOM 588 CA GLY A 43 -2.440 27.765 2.699 1.00 0.00 C ATOM 589 C GLY A 43 -1.307 26.871 3.207 1.00 0.00 C ATOM 590 O GLY A 43 -1.484 26.125 4.169 1.00 0.00 O ATOM 0 H GLY A 43 -3.348 27.060 0.947 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -2.240 28.801 2.972 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.375 27.483 3.182 1.00 0.00 H new ATOM 594 N CYS A 44 -0.168 26.976 2.538 1.00 0.00 N ATOM 595 CA CYS A 44 0.993 26.186 2.910 1.00 0.00 C ATOM 596 C CYS A 44 2.096 27.140 3.371 1.00 0.00 C ATOM 597 O CYS A 44 3.143 26.702 3.845 1.00 0.00 O ATOM 598 CB CYS A 44 1.458 25.289 1.761 1.00 0.00 C ATOM 599 SG CYS A 44 1.921 23.588 2.253 1.00 0.00 S ATOM 0 H CYS A 44 -0.025 27.596 1.741 1.00 0.00 H new ATOM 0 HA CYS A 44 0.732 25.513 3.727 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.663 25.233 1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.315 25.758 1.277 1.00 0.00 H new