USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot 40:sc= 0.134 USER MOD Single : A 33 TYR OH : rot 180:sc= 0.26 USER MOD Single : A 35 ASN : amide:sc= -2.03 K(o=-2,f=-3.6!) USER MOD Single : A 40 CYS SG : rot 29:sc= 0.00311 USER MOD Single : A 41 HIS : no HD1:sc= -0.707 X(o=-0.71,f=-1) USER MOD ----------------------------------------------------------------- ATOM 60 N GLY A 4 -7.195 6.142 -18.197 1.00 0.00 N ATOM 61 CA GLY A 4 -6.159 5.335 -17.585 1.00 0.00 C ATOM 62 C GLY A 4 -6.406 5.092 -16.110 1.00 0.00 C ATOM 63 O GLY A 4 -5.668 4.344 -15.470 1.00 0.00 O ATOM 0 HA2 GLY A 4 -6.096 4.377 -18.102 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.196 5.829 -17.712 1.00 0.00 H new ATOM 67 N ARG A 5 -7.459 5.715 -15.582 1.00 0.00 N ATOM 68 CA ARG A 5 -7.801 5.617 -14.162 1.00 0.00 C ATOM 69 C ARG A 5 -7.917 4.161 -13.717 1.00 0.00 C ATOM 70 O ARG A 5 -7.393 3.781 -12.669 1.00 0.00 O ATOM 71 CB ARG A 5 -9.107 6.378 -13.886 1.00 0.00 C ATOM 72 CG ARG A 5 -9.518 6.431 -12.417 1.00 0.00 C ATOM 73 CD ARG A 5 -10.379 5.240 -12.017 1.00 0.00 C ATOM 74 NE ARG A 5 -10.745 5.280 -10.603 1.00 0.00 N ATOM 75 CZ ARG A 5 -11.779 4.623 -10.078 1.00 0.00 C ATOM 76 NH1 ARG A 5 -12.567 3.886 -10.851 1.00 0.00 N ATOM 77 NH2 ARG A 5 -12.033 4.711 -8.780 1.00 0.00 N ATOM 0 H ARG A 5 -8.097 6.299 -16.123 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.997 6.071 -13.583 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.002 7.398 -14.257 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.910 5.912 -14.457 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.625 6.458 -11.792 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.067 7.354 -12.228 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.283 5.226 -12.625 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.840 4.316 -12.226 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.173 5.847 -9.978 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.383 3.820 -11.852 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.357 3.385 -10.444 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.437 5.282 -8.181 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.825 4.208 -8.380 1.00 0.00 H new ATOM 91 N TRP A 6 -8.605 3.352 -14.508 1.00 0.00 N ATOM 92 CA TRP A 6 -8.752 1.940 -14.194 1.00 0.00 C ATOM 93 C TRP A 6 -7.791 1.113 -15.043 1.00 0.00 C ATOM 94 O TRP A 6 -7.468 -0.022 -14.705 1.00 0.00 O ATOM 95 CB TRP A 6 -10.197 1.483 -14.424 1.00 0.00 C ATOM 96 CG TRP A 6 -10.500 0.140 -13.826 1.00 0.00 C ATOM 97 CD1 TRP A 6 -10.921 -0.107 -12.552 1.00 0.00 C ATOM 98 CD2 TRP A 6 -10.399 -1.137 -14.471 1.00 0.00 C ATOM 99 NE1 TRP A 6 -11.085 -1.457 -12.364 1.00 0.00 N ATOM 100 CE2 TRP A 6 -10.772 -2.110 -13.526 1.00 0.00 C ATOM 101 CE3 TRP A 6 -10.030 -1.551 -15.755 1.00 0.00 C ATOM 102 CZ2 TRP A 6 -10.786 -3.470 -13.824 1.00 0.00 C ATOM 103 CZ3 TRP A 6 -10.043 -2.901 -16.048 1.00 0.00 C ATOM 104 CH2 TRP A 6 -10.419 -3.846 -15.087 1.00 0.00 C ATOM 0 H TRP A 6 -9.068 3.647 -15.368 1.00 0.00 H new ATOM 0 HA TRP A 6 -8.510 1.791 -13.142 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -10.876 2.223 -14.000 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -10.393 1.448 -15.496 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.099 0.649 -11.801 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.391 -1.902 -11.498 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -9.740 -0.829 -16.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -11.076 -4.202 -13.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -9.758 -3.233 -17.036 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -10.419 -4.894 -15.348 1.00 0.00 H new ATOM 115 N LYS A 7 -7.309 1.702 -16.131 1.00 0.00 N ATOM 116 CA LYS A 7 -6.416 1.001 -17.051 1.00 0.00 C ATOM 117 C LYS A 7 -5.139 0.559 -16.338 1.00 0.00 C ATOM 118 O LYS A 7 -4.507 -0.426 -16.724 1.00 0.00 O ATOM 119 CB LYS A 7 -6.066 1.893 -18.244 1.00 0.00 C ATOM 120 CG LYS A 7 -5.482 1.135 -19.428 1.00 0.00 C ATOM 121 CD LYS A 7 -6.491 0.165 -20.020 1.00 0.00 C ATOM 122 CE LYS A 7 -5.909 -0.604 -21.193 1.00 0.00 C ATOM 123 NZ LYS A 7 -6.894 -1.553 -21.770 1.00 0.00 N ATOM 0 H LYS A 7 -7.520 2.663 -16.399 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.936 0.114 -17.414 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.964 2.419 -18.568 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.352 2.651 -17.922 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.164 1.843 -20.193 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.594 0.589 -19.110 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.817 -0.536 -19.251 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.375 0.713 -20.347 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.585 0.097 -21.963 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.025 -1.151 -20.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.461 -2.060 -22.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.185 -2.237 -21.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.727 -1.028 -22.104 1.00 0.00 H new ATOM 137 N VAL A 8 -4.772 1.280 -15.281 1.00 0.00 N ATOM 138 CA VAL A 8 -3.611 0.921 -14.474 1.00 0.00 C ATOM 139 C VAL A 8 -3.807 -0.437 -13.796 1.00 0.00 C ATOM 140 O VAL A 8 -2.841 -1.092 -13.411 1.00 0.00 O ATOM 141 CB VAL A 8 -3.306 1.991 -13.403 1.00 0.00 C ATOM 142 CG1 VAL A 8 -2.881 3.298 -14.056 1.00 0.00 C ATOM 143 CG2 VAL A 8 -4.510 2.214 -12.497 1.00 0.00 C ATOM 0 H VAL A 8 -5.263 2.116 -14.964 1.00 0.00 H new ATOM 0 HA VAL A 8 -2.762 0.861 -15.155 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.482 1.628 -12.789 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.671 4.039 -13.284 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.985 3.132 -14.653 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.683 3.661 -14.699 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.269 2.972 -11.752 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.358 2.549 -13.094 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.766 1.281 -11.996 1.00 0.00 H new ATOM 153 N ARG A 9 -5.056 -0.862 -13.665 1.00 0.00 N ATOM 154 CA ARG A 9 -5.361 -2.160 -13.076 1.00 0.00 C ATOM 155 C ARG A 9 -5.045 -3.265 -14.073 1.00 0.00 C ATOM 156 O ARG A 9 -4.684 -4.377 -13.693 1.00 0.00 O ATOM 157 CB ARG A 9 -6.832 -2.234 -12.658 1.00 0.00 C ATOM 158 CG ARG A 9 -7.243 -1.154 -11.669 1.00 0.00 C ATOM 159 CD ARG A 9 -6.461 -1.259 -10.371 1.00 0.00 C ATOM 160 NE ARG A 9 -6.726 -2.514 -9.672 1.00 0.00 N ATOM 161 CZ ARG A 9 -5.887 -3.078 -8.805 1.00 0.00 C ATOM 162 NH1 ARG A 9 -4.708 -2.517 -8.552 1.00 0.00 N ATOM 163 NH2 ARG A 9 -6.222 -4.209 -8.195 1.00 0.00 N ATOM 0 H ARG A 9 -5.874 -0.328 -13.958 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.745 -2.291 -12.186 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -7.457 -2.156 -13.547 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -7.026 -3.211 -12.216 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.081 -0.172 -12.114 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.309 -1.238 -11.460 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.395 -1.180 -10.583 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.720 -0.422 -9.723 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.609 -2.988 -9.860 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.443 -1.652 -9.023 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.068 -2.952 -7.887 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.122 -4.646 -8.390 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.579 -4.640 -7.531 1.00 0.00 H new ATOM 177 N ALA A 10 -5.173 -2.938 -15.352 1.00 0.00 N ATOM 178 CA ALA A 10 -4.859 -3.877 -16.416 1.00 0.00 C ATOM 179 C ALA A 10 -3.359 -3.904 -16.668 1.00 0.00 C ATOM 180 O ALA A 10 -2.797 -4.934 -17.035 1.00 0.00 O ATOM 181 CB ALA A 10 -5.609 -3.507 -17.687 1.00 0.00 C ATOM 0 H ALA A 10 -5.493 -2.026 -15.677 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.176 -4.874 -16.108 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.364 -4.219 -18.475 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.682 -3.532 -17.497 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.319 -2.504 -18.001 1.00 0.00 H new ATOM 187 N SER A 11 -2.716 -2.763 -16.460 1.00 0.00 N ATOM 188 CA SER A 11 -1.272 -2.661 -16.606 1.00 0.00 C ATOM 189 C SER A 11 -0.574 -3.542 -15.572 1.00 0.00 C ATOM 190 O SER A 11 0.300 -4.342 -15.910 1.00 0.00 O ATOM 191 CB SER A 11 -0.830 -1.202 -16.454 1.00 0.00 C ATOM 192 OG SER A 11 0.565 -1.058 -16.661 1.00 0.00 O ATOM 0 H SER A 11 -3.174 -1.893 -16.189 1.00 0.00 H new ATOM 0 HA SER A 11 -0.992 -3.008 -17.601 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.371 -0.581 -17.168 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.090 -0.844 -15.458 1.00 0.00 H new ATOM 0 HG SER A 11 0.815 -0.116 -16.559 1.00 0.00 H new ATOM 198 N PHE A 12 -0.999 -3.425 -14.317 1.00 0.00 N ATOM 199 CA PHE A 12 -0.388 -4.178 -13.227 1.00 0.00 C ATOM 200 C PHE A 12 -0.821 -5.640 -13.228 1.00 0.00 C ATOM 201 O PHE A 12 -0.480 -6.391 -12.319 1.00 0.00 O ATOM 202 CB PHE A 12 -0.707 -3.537 -11.876 1.00 0.00 C ATOM 203 CG PHE A 12 0.141 -2.334 -11.570 1.00 0.00 C ATOM 204 CD1 PHE A 12 1.282 -2.457 -10.794 1.00 0.00 C ATOM 205 CD2 PHE A 12 -0.195 -1.085 -12.063 1.00 0.00 C ATOM 206 CE1 PHE A 12 2.068 -1.356 -10.513 1.00 0.00 C ATOM 207 CE2 PHE A 12 0.586 0.020 -11.785 1.00 0.00 C ATOM 208 CZ PHE A 12 1.719 -0.116 -11.010 1.00 0.00 C ATOM 0 H PHE A 12 -1.765 -2.815 -14.030 1.00 0.00 H new ATOM 0 HA PHE A 12 0.690 -4.150 -13.388 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.757 -3.246 -11.860 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.570 -4.279 -11.089 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.560 -3.425 -10.404 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.079 -0.973 -12.673 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.954 -1.465 -9.905 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.310 0.989 -12.174 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.332 0.746 -10.792 1.00 0.00 H new ATOM 218 N PHE A 13 -1.560 -6.047 -14.252 1.00 0.00 N ATOM 219 CA PHE A 13 -1.915 -7.449 -14.414 1.00 0.00 C ATOM 220 C PHE A 13 -0.665 -8.253 -14.745 1.00 0.00 C ATOM 221 O PHE A 13 -0.560 -9.440 -14.436 1.00 0.00 O ATOM 222 CB PHE A 13 -2.972 -7.609 -15.512 1.00 0.00 C ATOM 223 CG PHE A 13 -3.396 -9.030 -15.757 1.00 0.00 C ATOM 224 CD1 PHE A 13 -4.323 -9.643 -14.932 1.00 0.00 C ATOM 225 CD2 PHE A 13 -2.873 -9.749 -16.821 1.00 0.00 C ATOM 226 CE1 PHE A 13 -4.718 -10.947 -15.161 1.00 0.00 C ATOM 227 CE2 PHE A 13 -3.264 -11.053 -17.054 1.00 0.00 C ATOM 228 CZ PHE A 13 -4.188 -11.653 -16.223 1.00 0.00 C ATOM 0 H PHE A 13 -1.923 -5.430 -14.978 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.340 -7.824 -13.483 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.850 -7.021 -15.244 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.581 -7.193 -16.441 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.742 -9.096 -14.100 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.151 -9.284 -17.476 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.441 -11.414 -14.509 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.847 -11.602 -17.885 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.496 -12.672 -16.403 1.00 0.00 H new ATOM 238 N LYS A 14 0.292 -7.573 -15.350 1.00 0.00 N ATOM 239 CA LYS A 14 1.565 -8.180 -15.703 1.00 0.00 C ATOM 240 C LYS A 14 2.477 -8.227 -14.482 1.00 0.00 C ATOM 241 O LYS A 14 3.228 -9.184 -14.286 1.00 0.00 O ATOM 242 CB LYS A 14 2.236 -7.392 -16.830 1.00 0.00 C ATOM 243 CG LYS A 14 1.364 -7.238 -18.066 1.00 0.00 C ATOM 244 CD LYS A 14 2.077 -6.451 -19.154 1.00 0.00 C ATOM 245 CE LYS A 14 1.160 -6.169 -20.331 1.00 0.00 C ATOM 246 NZ LYS A 14 1.847 -5.390 -21.394 1.00 0.00 N ATOM 0 H LYS A 14 0.211 -6.590 -15.610 1.00 0.00 H new ATOM 0 HA LYS A 14 1.383 -9.197 -16.049 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.506 -6.403 -16.460 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.163 -7.892 -17.110 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.092 -8.223 -18.446 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.436 -6.732 -17.798 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.443 -5.510 -18.743 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.948 -7.009 -19.496 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.801 -7.111 -20.746 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.285 -5.619 -19.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.188 -5.218 -22.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.167 -4.480 -21.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.668 -5.926 -21.742 1.00 0.00 H new ATOM 260 N GLU A 15 2.385 -7.193 -13.652 1.00 0.00 N ATOM 261 CA GLU A 15 3.165 -7.113 -12.421 1.00 0.00 C ATOM 262 C GLU A 15 2.527 -7.956 -11.319 1.00 0.00 C ATOM 263 O GLU A 15 3.056 -8.055 -10.210 1.00 0.00 O ATOM 264 CB GLU A 15 3.286 -5.659 -11.946 1.00 0.00 C ATOM 265 CG GLU A 15 4.276 -4.813 -12.736 1.00 0.00 C ATOM 266 CD GLU A 15 3.921 -4.688 -14.202 1.00 0.00 C ATOM 267 OE1 GLU A 15 4.669 -5.232 -15.043 1.00 0.00 O ATOM 268 OE2 GLU A 15 2.895 -4.052 -14.517 1.00 0.00 O ATOM 0 H GLU A 15 1.773 -6.393 -13.811 1.00 0.00 H new ATOM 0 HA GLU A 15 4.161 -7.501 -12.635 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.303 -5.190 -12.000 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.583 -5.657 -10.897 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.325 -3.817 -12.295 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.270 -5.251 -12.646 1.00 0.00 H new ATOM 469 N VAL A 30 -11.513 -3.372 0.571 1.00 0.00 N ATOM 470 CA VAL A 30 -12.630 -2.821 -0.164 1.00 0.00 C ATOM 471 C VAL A 30 -12.852 -1.396 0.288 1.00 0.00 C ATOM 472 O VAL A 30 -13.481 -1.150 1.318 1.00 0.00 O ATOM 473 CB VAL A 30 -13.932 -3.618 0.070 1.00 0.00 C ATOM 474 CG1 VAL A 30 -15.026 -3.162 -0.885 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.689 -5.110 -0.056 1.00 0.00 C ATOM 0 HA VAL A 30 -12.389 -2.872 -1.226 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.268 -3.420 1.088 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -15.933 -3.738 -0.701 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -15.230 -2.103 -0.726 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.700 -3.318 -1.913 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.623 -5.646 0.114 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.318 -5.335 -1.056 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.952 -5.422 0.684 1.00 0.00 H new ATOM 485 N CYS A 31 -12.314 -0.469 -0.477 1.00 0.00 N ATOM 486 CA CYS A 31 -12.432 0.937 -0.162 1.00 0.00 C ATOM 487 C CYS A 31 -13.578 1.569 -0.923 1.00 0.00 C ATOM 488 O CYS A 31 -13.616 1.551 -2.154 1.00 0.00 O ATOM 489 CB CYS A 31 -11.124 1.656 -0.466 1.00 0.00 C ATOM 490 SG CYS A 31 -10.402 1.222 -2.066 1.00 0.00 S ATOM 0 H CYS A 31 -11.787 -0.668 -1.327 1.00 0.00 H new ATOM 0 HA CYS A 31 -12.644 1.033 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.297 2.732 -0.437 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.404 1.427 0.320 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.345 1.124 -2.955 1.00 0.00 H new ATOM 496 N VAL A 32 -14.513 2.115 -0.176 1.00 0.00 N ATOM 497 CA VAL A 32 -15.676 2.767 -0.748 1.00 0.00 C ATOM 498 C VAL A 32 -15.951 4.059 -0.020 1.00 0.00 C ATOM 499 O VAL A 32 -15.463 4.273 1.088 1.00 0.00 O ATOM 500 CB VAL A 32 -16.934 1.878 -0.696 1.00 0.00 C ATOM 501 CG1 VAL A 32 -16.891 0.846 -1.802 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.076 1.208 0.663 1.00 0.00 C ATOM 0 H VAL A 32 -14.491 2.121 0.844 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.449 2.962 -1.796 1.00 0.00 H new ATOM 0 HB VAL A 32 -17.808 2.512 -0.845 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -17.785 0.224 -1.754 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -16.850 1.349 -2.768 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.007 0.220 -1.681 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -17.972 0.587 0.671 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -16.202 0.586 0.855 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -17.156 1.970 1.438 1.00 0.00 H new ATOM 512 N TYR A 33 -16.724 4.922 -0.639 1.00 0.00 N ATOM 513 CA TYR A 33 -17.033 6.198 -0.032 1.00 0.00 C ATOM 514 C TYR A 33 -18.331 6.099 0.744 1.00 0.00 C ATOM 515 O TYR A 33 -19.413 6.371 0.228 1.00 0.00 O ATOM 516 CB TYR A 33 -17.086 7.301 -1.090 1.00 0.00 C ATOM 517 CG TYR A 33 -15.745 7.529 -1.755 1.00 0.00 C ATOM 518 CD1 TYR A 33 -15.460 6.982 -2.999 1.00 0.00 C ATOM 519 CD2 TYR A 33 -14.757 8.272 -1.122 1.00 0.00 C ATOM 520 CE1 TYR A 33 -14.229 7.170 -3.594 1.00 0.00 C ATOM 521 CE2 TYR A 33 -13.524 8.467 -1.713 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.264 7.914 -2.948 1.00 0.00 C ATOM 523 OH TYR A 33 -12.031 8.099 -3.534 1.00 0.00 O ATOM 0 H TYR A 33 -17.147 4.767 -1.554 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.241 6.462 0.669 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -17.824 7.038 -1.848 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.421 8.229 -0.627 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -16.214 6.400 -3.509 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -14.956 8.704 -0.152 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -14.022 6.736 -4.561 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -12.767 9.050 -1.210 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.469 8.647 -2.948 1.00 0.00 H new ATOM 533 N ARG A 34 -18.195 5.708 1.999 1.00 0.00 N ATOM 534 CA ARG A 34 -19.325 5.503 2.879 1.00 0.00 C ATOM 535 C ARG A 34 -19.701 6.821 3.539 1.00 0.00 C ATOM 536 O ARG A 34 -18.937 7.356 4.345 1.00 0.00 O ATOM 537 CB ARG A 34 -18.978 4.435 3.923 1.00 0.00 C ATOM 538 CG ARG A 34 -20.082 4.168 4.927 1.00 0.00 C ATOM 539 CD ARG A 34 -19.718 3.020 5.850 1.00 0.00 C ATOM 540 NE ARG A 34 -20.789 2.714 6.794 1.00 0.00 N ATOM 541 CZ ARG A 34 -20.773 1.668 7.619 1.00 0.00 C ATOM 542 NH1 ARG A 34 -19.737 0.837 7.627 1.00 0.00 N ATOM 543 NH2 ARG A 34 -21.792 1.457 8.438 1.00 0.00 N ATOM 0 H ARG A 34 -17.292 5.524 2.436 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.184 5.151 2.307 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -18.737 3.505 3.409 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -18.081 4.745 4.459 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -20.267 5.067 5.515 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -21.008 3.935 4.400 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -19.495 2.134 5.255 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -18.811 3.271 6.400 1.00 0.00 H new ATOM 0 HE ARG A 34 -21.596 3.337 6.824 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -18.949 0.998 7.000 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -19.729 0.038 8.260 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -22.588 2.095 8.437 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -21.781 0.657 9.070 1.00 0.00 H new ATOM 557 N ASN A 35 -20.872 7.340 3.157 1.00 0.00 N ATOM 558 CA ASN A 35 -21.372 8.647 3.606 1.00 0.00 C ATOM 559 C ASN A 35 -20.296 9.731 3.529 1.00 0.00 C ATOM 560 O ASN A 35 -20.202 10.604 4.394 1.00 0.00 O ATOM 561 CB ASN A 35 -22.007 8.585 5.013 1.00 0.00 C ATOM 562 CG ASN A 35 -21.069 8.122 6.116 1.00 0.00 C ATOM 563 OD1 ASN A 35 -20.987 6.931 6.417 1.00 0.00 O ATOM 564 ND2 ASN A 35 -20.358 9.055 6.730 1.00 0.00 N ATOM 0 H ASN A 35 -21.508 6.860 2.520 1.00 0.00 H new ATOM 0 HA ASN A 35 -22.165 8.923 2.911 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -22.386 9.574 5.269 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -22.865 7.914 4.980 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -19.716 8.796 7.479 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -20.452 10.032 6.454 1.00 0.00 H new ATOM 571 N GLY A 36 -19.494 9.675 2.471 1.00 0.00 N ATOM 572 CA GLY A 36 -18.492 10.697 2.237 1.00 0.00 C ATOM 573 C GLY A 36 -17.097 10.281 2.663 1.00 0.00 C ATOM 574 O GLY A 36 -16.109 10.840 2.191 1.00 0.00 O ATOM 0 H GLY A 36 -19.521 8.936 1.769 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -18.480 10.948 1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.774 11.602 2.776 1.00 0.00 H new ATOM 578 N VAL A 37 -17.003 9.292 3.535 1.00 0.00 N ATOM 579 CA VAL A 37 -15.711 8.868 4.060 1.00 0.00 C ATOM 580 C VAL A 37 -15.235 7.610 3.358 1.00 0.00 C ATOM 581 O VAL A 37 -15.986 6.649 3.204 1.00 0.00 O ATOM 582 CB VAL A 37 -15.771 8.605 5.577 1.00 0.00 C ATOM 583 CG1 VAL A 37 -14.380 8.357 6.142 1.00 0.00 C ATOM 584 CG2 VAL A 37 -16.451 9.760 6.300 1.00 0.00 C ATOM 0 H VAL A 37 -17.801 8.768 3.895 1.00 0.00 H new ATOM 0 HA VAL A 37 -15.009 9.681 3.875 1.00 0.00 H new ATOM 0 HB VAL A 37 -16.365 7.706 5.740 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -14.450 8.174 7.214 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -13.939 7.488 5.654 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.754 9.231 5.963 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -16.482 9.552 7.370 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -15.891 10.679 6.125 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -17.467 9.877 5.924 1.00 0.00 H new ATOM 594 N ARG A 38 -13.985 7.622 2.933 1.00 0.00 N ATOM 595 CA ARG A 38 -13.404 6.483 2.248 1.00 0.00 C ATOM 596 C ARG A 38 -13.076 5.381 3.251 1.00 0.00 C ATOM 597 O ARG A 38 -12.091 5.459 3.990 1.00 0.00 O ATOM 598 CB ARG A 38 -12.162 6.909 1.463 1.00 0.00 C ATOM 599 CG ARG A 38 -11.490 5.767 0.715 1.00 0.00 C ATOM 600 CD ARG A 38 -10.475 6.281 -0.293 1.00 0.00 C ATOM 601 NE ARG A 38 -9.758 5.187 -0.952 1.00 0.00 N ATOM 602 CZ ARG A 38 -9.545 5.111 -2.268 1.00 0.00 C ATOM 603 NH1 ARG A 38 -10.029 6.041 -3.082 1.00 0.00 N ATOM 604 NH2 ARG A 38 -8.854 4.099 -2.772 1.00 0.00 N ATOM 0 H ARG A 38 -13.350 8.412 3.051 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.128 6.088 1.535 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.442 7.684 0.749 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.443 7.354 2.151 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.995 5.106 1.427 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.246 5.173 0.201 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.983 6.886 -1.044 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.760 6.932 0.211 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.398 4.433 -0.367 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -10.568 6.820 -2.703 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -9.862 5.977 -4.086 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -8.484 3.376 -2.154 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -8.692 4.042 -3.778 1.00 0.00 H new ATOM 618 N VAL A 39 -13.927 4.372 3.273 1.00 0.00 N ATOM 619 CA VAL A 39 -13.840 3.289 4.234 1.00 0.00 C ATOM 620 C VAL A 39 -13.336 2.022 3.545 1.00 0.00 C ATOM 621 O VAL A 39 -13.682 1.763 2.394 1.00 0.00 O ATOM 622 CB VAL A 39 -15.226 3.047 4.874 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.169 2.387 3.894 1.00 0.00 C ATOM 624 CG2 VAL A 39 -15.127 2.237 6.152 1.00 0.00 C ATOM 0 H VAL A 39 -14.704 4.281 2.619 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.135 3.558 5.021 1.00 0.00 H new ATOM 0 HB VAL A 39 -15.632 4.024 5.137 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.136 2.228 4.370 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -16.295 3.029 3.022 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -15.757 1.427 3.582 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -16.124 2.091 6.568 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -14.679 1.268 5.935 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -14.507 2.770 6.873 1.00 0.00 H new ATOM 634 N CYS A 40 -12.497 1.254 4.222 1.00 0.00 N ATOM 635 CA CYS A 40 -11.965 0.035 3.636 1.00 0.00 C ATOM 636 C CYS A 40 -12.111 -1.151 4.585 1.00 0.00 C ATOM 637 O CYS A 40 -11.861 -1.039 5.787 1.00 0.00 O ATOM 638 CB CYS A 40 -10.498 0.238 3.241 1.00 0.00 C ATOM 639 SG CYS A 40 -9.430 0.756 4.603 1.00 0.00 S ATOM 0 H CYS A 40 -12.172 1.451 5.169 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.543 -0.191 2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.113 -0.693 2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.447 0.985 2.449 1.00 0.00 H new ATOM 0 HG CYS A 40 -9.907 0.304 5.725 1.00 0.00 H new ATOM 645 N HIS A 41 -12.542 -2.277 4.036 1.00 0.00 N ATOM 646 CA HIS A 41 -12.662 -3.512 4.801 1.00 0.00 C ATOM 647 C HIS A 41 -12.060 -4.669 4.028 1.00 0.00 C ATOM 648 O HIS A 41 -12.037 -4.663 2.802 1.00 0.00 O ATOM 649 CB HIS A 41 -14.117 -3.822 5.162 1.00 0.00 C ATOM 650 CG HIS A 41 -15.075 -3.845 4.005 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.597 -5.010 3.490 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.631 -2.840 3.285 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.428 -4.723 2.507 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.471 -3.413 2.360 1.00 0.00 N ATOM 0 H HIS A 41 -12.816 -2.362 3.057 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.113 -3.374 5.732 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.152 -4.791 5.660 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -14.461 -3.080 5.883 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.448 -1.784 3.414 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.981 -5.441 1.920 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -17.034 -2.909 1.674 1.00 0.00 H new