USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 234 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 NoAdj-H: A 17 HIS HE2 : A 17 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.461 X(o=-0.46,f=-0.032) USER MOD Single : A 3 GLN : amide:sc= 0.633 K(o=0.63,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0.012 USER MOD Single : A 21 GLN : amide:sc= -0.425 K(o=-0.42,f=-3.6!) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 14.522 -8.214 -1.554 1.00 0.00 N ATOM 2 CA ALA A 1 13.371 -9.034 -2.035 1.00 0.00 C ATOM 3 C ALA A 1 12.435 -9.365 -0.871 1.00 0.00 C ATOM 4 O ALA A 1 12.772 -10.127 0.013 1.00 0.00 O ATOM 5 CB ALA A 1 14.000 -10.308 -2.598 1.00 0.00 C ATOM 0 H1 ALA A 1 15.151 -7.995 -2.353 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.168 -7.328 -1.140 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.050 -8.746 -0.834 1.00 0.00 H new ATOM 0 HA ALA A 1 12.774 -8.511 -2.782 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.216 -10.966 -2.973 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.678 -10.050 -3.412 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.556 -10.818 -1.811 1.00 0.00 H new ATOM 13 N GLN A 2 11.260 -8.796 -0.860 1.00 0.00 N ATOM 14 CA GLN A 2 10.303 -9.078 0.249 1.00 0.00 C ATOM 15 C GLN A 2 9.396 -10.261 -0.121 1.00 0.00 C ATOM 16 O GLN A 2 9.830 -11.395 -0.143 1.00 0.00 O ATOM 17 CB GLN A 2 9.497 -7.787 0.406 1.00 0.00 C ATOM 18 CG GLN A 2 10.452 -6.614 0.639 1.00 0.00 C ATOM 19 CD GLN A 2 11.008 -6.683 2.062 1.00 0.00 C ATOM 20 OE1 GLN A 2 12.200 -6.568 2.268 1.00 0.00 O ATOM 21 NE2 GLN A 2 10.188 -6.868 3.062 1.00 0.00 N ATOM 0 H GLN A 2 10.921 -8.148 -1.571 1.00 0.00 H new ATOM 0 HA GLN A 2 10.804 -9.354 1.177 1.00 0.00 H new ATOM 0 HB2 GLN A 2 8.897 -7.610 -0.487 1.00 0.00 H new ATOM 0 HB3 GLN A 2 8.804 -7.878 1.243 1.00 0.00 H new ATOM 0 HG2 GLN A 2 11.268 -6.646 -0.083 1.00 0.00 H new ATOM 0 HG3 GLN A 2 9.929 -5.670 0.487 1.00 0.00 H new ATOM 0 HE21 GLN A 2 9.187 -6.965 2.890 1.00 0.00 H new ATOM 0 HE22 GLN A 2 10.548 -6.916 4.015 1.00 0.00 H new ATOM 30 N GLN A 3 8.144 -10.016 -0.413 1.00 0.00 N ATOM 31 CA GLN A 3 7.236 -11.140 -0.779 1.00 0.00 C ATOM 32 C GLN A 3 6.706 -10.950 -2.202 1.00 0.00 C ATOM 33 O GLN A 3 6.527 -11.897 -2.940 1.00 0.00 O ATOM 34 CB GLN A 3 6.092 -11.071 0.235 1.00 0.00 C ATOM 35 CG GLN A 3 6.562 -11.645 1.574 1.00 0.00 C ATOM 36 CD GLN A 3 5.550 -11.292 2.668 1.00 0.00 C ATOM 37 OE1 GLN A 3 5.032 -12.164 3.334 1.00 0.00 O ATOM 38 NE2 GLN A 3 5.246 -10.040 2.880 1.00 0.00 N ATOM 0 H GLN A 3 7.715 -9.091 -0.413 1.00 0.00 H new ATOM 0 HA GLN A 3 7.743 -12.105 -0.756 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.768 -10.038 0.364 1.00 0.00 H new ATOM 0 HB3 GLN A 3 5.232 -11.632 -0.132 1.00 0.00 H new ATOM 0 HG2 GLN A 3 6.670 -12.727 1.500 1.00 0.00 H new ATOM 0 HG3 GLN A 3 7.543 -11.244 1.829 1.00 0.00 H new ATOM 0 HE21 GLN A 3 5.682 -9.307 2.320 1.00 0.00 H new ATOM 0 HE22 GLN A 3 4.573 -9.795 3.606 1.00 0.00 H new ATOM 47 N ARG A 4 6.453 -9.729 -2.591 1.00 0.00 N ATOM 48 CA ARG A 4 5.936 -9.477 -3.966 1.00 0.00 C ATOM 49 C ARG A 4 4.609 -10.218 -4.176 1.00 0.00 C ATOM 50 O ARG A 4 4.403 -10.865 -5.182 1.00 0.00 O ATOM 51 CB ARG A 4 7.016 -10.024 -4.901 1.00 0.00 C ATOM 52 CG ARG A 4 8.376 -9.437 -4.512 1.00 0.00 C ATOM 53 CD ARG A 4 9.180 -9.127 -5.777 1.00 0.00 C ATOM 54 NE ARG A 4 8.367 -8.120 -6.516 1.00 0.00 N ATOM 55 CZ ARG A 4 8.843 -7.556 -7.592 1.00 0.00 C ATOM 56 NH1 ARG A 4 9.949 -7.998 -8.128 1.00 0.00 N ATOM 57 NH2 ARG A 4 8.217 -6.548 -8.132 1.00 0.00 N ATOM 0 H ARG A 4 6.582 -8.896 -2.016 1.00 0.00 H new ATOM 0 HA ARG A 4 5.739 -8.421 -4.149 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.047 -11.112 -4.840 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.780 -9.769 -5.934 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.237 -8.529 -3.925 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.922 -10.142 -3.885 1.00 0.00 H new ATOM 0 HD2 ARG A 4 10.166 -8.734 -5.531 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.335 -10.025 -6.376 1.00 0.00 H new ATOM 0 HE ARG A 4 7.437 -7.871 -6.180 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.442 -8.785 -7.705 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.320 -7.556 -8.969 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.355 -6.200 -7.713 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.590 -6.108 -8.973 1.00 0.00 H new ATOM 71 N LYS A 5 3.708 -10.117 -3.235 1.00 0.00 N ATOM 72 CA LYS A 5 2.390 -10.808 -3.380 1.00 0.00 C ATOM 73 C LYS A 5 1.526 -10.548 -2.148 1.00 0.00 C ATOM 74 O LYS A 5 1.091 -11.458 -1.469 1.00 0.00 O ATOM 75 CB LYS A 5 2.721 -12.297 -3.510 1.00 0.00 C ATOM 76 CG LYS A 5 3.540 -12.746 -2.299 1.00 0.00 C ATOM 77 CD LYS A 5 3.636 -14.273 -2.281 1.00 0.00 C ATOM 78 CE LYS A 5 2.426 -14.854 -1.547 1.00 0.00 C ATOM 79 NZ LYS A 5 1.936 -15.950 -2.427 1.00 0.00 N ATOM 0 H LYS A 5 3.826 -9.586 -2.372 1.00 0.00 H new ATOM 0 HA LYS A 5 1.829 -10.449 -4.243 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.802 -12.880 -3.577 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.281 -12.477 -4.428 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.538 -12.309 -2.340 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.074 -12.390 -1.380 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.675 -14.657 -3.300 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.557 -14.584 -1.788 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.704 -15.232 -0.563 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.657 -14.097 -1.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.105 -16.399 -1.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.673 -15.559 -3.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.688 -16.658 -2.551 1.00 0.00 H new ATOM 93 N VAL A 6 1.281 -9.306 -1.862 1.00 0.00 N ATOM 94 CA VAL A 6 0.451 -8.943 -0.680 1.00 0.00 C ATOM 95 C VAL A 6 -0.118 -7.544 -0.878 1.00 0.00 C ATOM 96 O VAL A 6 0.167 -6.882 -1.857 1.00 0.00 O ATOM 97 CB VAL A 6 1.398 -8.944 0.528 1.00 0.00 C ATOM 98 CG1 VAL A 6 1.180 -10.213 1.352 1.00 0.00 C ATOM 99 CG2 VAL A 6 2.865 -8.877 0.082 1.00 0.00 C ATOM 0 H VAL A 6 1.624 -8.512 -2.403 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.376 -9.639 -0.539 1.00 0.00 H new ATOM 0 HB VAL A 6 1.178 -8.063 1.132 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.854 -10.211 2.209 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.148 -10.247 1.702 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.382 -11.088 0.734 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.512 -8.879 0.959 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.096 -9.741 -0.541 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.030 -7.963 -0.489 1.00 0.00 H new ATOM 109 N ILE A 7 -0.897 -7.074 0.049 1.00 0.00 N ATOM 110 CA ILE A 7 -1.445 -5.702 -0.098 1.00 0.00 C ATOM 111 C ILE A 7 -0.345 -4.703 0.294 1.00 0.00 C ATOM 112 O ILE A 7 -0.228 -4.266 1.420 1.00 0.00 O ATOM 113 CB ILE A 7 -2.696 -5.661 0.816 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.944 -5.597 -0.096 1.00 0.00 C ATOM 115 CG2 ILE A 7 -2.657 -4.454 1.777 1.00 0.00 C ATOM 116 CD1 ILE A 7 -5.001 -4.626 0.452 1.00 0.00 C ATOM 0 H ILE A 7 -1.176 -7.573 0.894 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.743 -5.436 -1.112 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.725 -6.554 1.440 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.647 -5.284 -1.097 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.378 -6.593 -0.189 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.550 -4.458 2.402 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.771 -4.520 2.409 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.622 -3.530 1.200 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.862 -4.610 -0.217 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.317 -4.954 1.442 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.575 -3.625 0.520 1.00 0.00 H new ATOM 128 N ARG A 8 0.488 -4.356 -0.648 1.00 0.00 N ATOM 129 CA ARG A 8 1.592 -3.400 -0.353 1.00 0.00 C ATOM 130 C ARG A 8 1.096 -1.968 -0.545 1.00 0.00 C ATOM 131 O ARG A 8 1.861 -1.068 -0.834 1.00 0.00 O ATOM 132 CB ARG A 8 2.687 -3.728 -1.370 1.00 0.00 C ATOM 133 CG ARG A 8 2.093 -3.718 -2.780 1.00 0.00 C ATOM 134 CD ARG A 8 2.920 -2.798 -3.680 1.00 0.00 C ATOM 135 NE ARG A 8 3.158 -3.582 -4.923 1.00 0.00 N ATOM 136 CZ ARG A 8 4.378 -3.845 -5.304 1.00 0.00 C ATOM 137 NH1 ARG A 8 5.257 -4.264 -4.433 1.00 0.00 N ATOM 138 NH2 ARG A 8 4.718 -3.691 -6.555 1.00 0.00 N ATOM 0 H ARG A 8 0.452 -4.693 -1.610 1.00 0.00 H new ATOM 0 HA ARG A 8 1.955 -3.484 0.671 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.494 -2.999 -1.299 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.119 -4.705 -1.153 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.082 -4.729 -3.188 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.058 -3.377 -2.747 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.386 -1.872 -3.894 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.860 -2.521 -3.203 1.00 0.00 H new ATOM 0 HE ARG A 8 2.368 -3.913 -5.476 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.989 -4.385 -3.456 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.211 -4.470 -4.730 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.030 -3.365 -7.234 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.672 -3.896 -6.853 1.00 0.00 H new ATOM 152 N CYS A 9 -0.182 -1.749 -0.394 1.00 0.00 N ATOM 153 CA CYS A 9 -0.728 -0.376 -0.574 1.00 0.00 C ATOM 154 C CYS A 9 -0.197 0.227 -1.876 1.00 0.00 C ATOM 155 O CYS A 9 0.833 0.868 -1.896 1.00 0.00 O ATOM 156 CB CYS A 9 -0.214 0.412 0.630 1.00 0.00 C ATOM 157 SG CYS A 9 -0.993 2.043 0.654 1.00 0.00 S ATOM 0 H CYS A 9 -0.871 -2.462 -0.154 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.816 -0.363 -0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.438 -0.124 1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.870 0.515 0.576 1.00 0.00 H new ATOM 162 N TRP A 10 -0.882 0.017 -2.969 1.00 0.00 N ATOM 163 CA TRP A 10 -0.390 0.575 -4.262 1.00 0.00 C ATOM 164 C TRP A 10 -0.260 2.100 -4.187 1.00 0.00 C ATOM 165 O TRP A 10 0.333 2.718 -5.049 1.00 0.00 O ATOM 166 CB TRP A 10 -1.415 0.166 -5.321 1.00 0.00 C ATOM 167 CG TRP A 10 -2.740 0.747 -4.983 1.00 0.00 C ATOM 168 CD1 TRP A 10 -3.608 0.210 -4.105 1.00 0.00 C ATOM 169 CD2 TRP A 10 -3.370 1.954 -5.501 1.00 0.00 C ATOM 170 NE1 TRP A 10 -4.724 1.013 -4.035 1.00 0.00 N ATOM 171 CE2 TRP A 10 -4.631 2.101 -4.879 1.00 0.00 C ATOM 172 CE3 TRP A 10 -2.972 2.930 -6.433 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -5.471 3.174 -5.171 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -3.817 4.012 -6.733 1.00 0.00 C ATOM 175 CH2 TRP A 10 -5.065 4.134 -6.102 1.00 0.00 C ATOM 0 H TRP A 10 -1.753 -0.512 -3.023 1.00 0.00 H new ATOM 0 HA TRP A 10 0.601 0.192 -4.504 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.095 0.512 -6.304 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.486 -0.920 -5.373 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.454 -0.702 -3.547 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.524 0.826 -3.431 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.012 2.847 -6.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.429 3.263 -4.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.505 4.754 -7.453 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.710 4.968 -6.336 1.00 0.00 H new ATOM 186 N ALA A 11 -0.791 2.720 -3.163 1.00 0.00 N ATOM 187 CA ALA A 11 -0.663 4.204 -3.063 1.00 0.00 C ATOM 188 C ALA A 11 0.676 4.565 -2.418 1.00 0.00 C ATOM 189 O ALA A 11 1.202 5.643 -2.616 1.00 0.00 O ATOM 190 CB ALA A 11 -1.824 4.651 -2.177 1.00 0.00 C ATOM 0 H ALA A 11 -1.300 2.270 -2.403 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.694 4.690 -4.038 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.795 5.734 -2.058 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.767 4.362 -2.640 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.739 4.176 -1.199 1.00 0.00 H new ATOM 196 N CYS A 12 1.233 3.669 -1.647 1.00 0.00 N ATOM 197 CA CYS A 12 2.540 3.957 -0.986 1.00 0.00 C ATOM 198 C CYS A 12 3.575 2.905 -1.394 1.00 0.00 C ATOM 199 O CYS A 12 4.524 3.191 -2.097 1.00 0.00 O ATOM 200 CB CYS A 12 2.264 3.873 0.520 1.00 0.00 C ATOM 201 SG CYS A 12 0.703 4.705 0.912 1.00 0.00 S ATOM 0 H CYS A 12 0.839 2.750 -1.446 1.00 0.00 H new ATOM 0 HA CYS A 12 2.936 4.932 -1.271 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.218 2.830 0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.081 4.335 1.074 1.00 0.00 H new ATOM 206 N GLY A 13 3.397 1.685 -0.959 1.00 0.00 N ATOM 207 CA GLY A 13 4.365 0.612 -1.321 1.00 0.00 C ATOM 208 C GLY A 13 4.797 -0.141 -0.060 1.00 0.00 C ATOM 209 O GLY A 13 5.952 -0.474 0.110 1.00 0.00 O ATOM 0 H GLY A 13 2.621 1.387 -0.368 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.909 -0.079 -2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.235 1.045 -1.813 1.00 0.00 H new ATOM 213 N LYS A 14 3.875 -0.413 0.824 1.00 0.00 N ATOM 214 CA LYS A 14 4.235 -1.147 2.073 1.00 0.00 C ATOM 215 C LYS A 14 3.246 -2.293 2.311 1.00 0.00 C ATOM 216 O LYS A 14 2.052 -2.136 2.158 1.00 0.00 O ATOM 217 CB LYS A 14 4.129 -0.105 3.187 1.00 0.00 C ATOM 218 CG LYS A 14 5.026 -0.507 4.359 1.00 0.00 C ATOM 219 CD LYS A 14 5.077 0.636 5.377 1.00 0.00 C ATOM 220 CE LYS A 14 3.653 1.104 5.686 1.00 0.00 C ATOM 221 NZ LYS A 14 3.607 1.240 7.169 1.00 0.00 N ATOM 0 H LYS A 14 2.891 -0.160 0.736 1.00 0.00 H new ATOM 0 HA LYS A 14 5.230 -1.590 2.024 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.424 0.875 2.811 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.095 -0.020 3.521 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.643 -1.412 4.831 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.030 -0.735 4.001 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.568 0.302 6.291 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.666 1.464 4.982 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.434 2.052 5.195 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.915 0.384 5.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.660 1.558 7.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.813 0.320 7.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.315 1.937 7.476 1.00 0.00 H new ATOM 235 N GLU A 15 3.736 -3.447 2.686 1.00 0.00 N ATOM 236 CA GLU A 15 2.823 -4.603 2.929 1.00 0.00 C ATOM 237 C GLU A 15 2.156 -4.471 4.301 1.00 0.00 C ATOM 238 O GLU A 15 2.786 -4.627 5.327 1.00 0.00 O ATOM 239 CB GLU A 15 3.729 -5.835 2.893 1.00 0.00 C ATOM 240 CG GLU A 15 4.322 -5.996 1.491 1.00 0.00 C ATOM 241 CD GLU A 15 5.806 -6.350 1.602 1.00 0.00 C ATOM 242 OE1 GLU A 15 6.111 -7.530 1.672 1.00 0.00 O ATOM 243 OE2 GLU A 15 6.615 -5.436 1.615 1.00 0.00 O ATOM 0 H GLU A 15 4.727 -3.638 2.834 1.00 0.00 H new ATOM 0 HA GLU A 15 2.023 -4.660 2.190 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.528 -5.733 3.627 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.160 -6.725 3.163 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.791 -6.777 0.947 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.199 -5.073 0.924 1.00 0.00 H new ATOM 250 N GLY A 16 0.883 -4.185 4.325 1.00 0.00 N ATOM 251 CA GLY A 16 0.175 -4.041 5.629 1.00 0.00 C ATOM 252 C GLY A 16 -1.102 -3.224 5.426 1.00 0.00 C ATOM 253 O GLY A 16 -2.181 -3.765 5.293 1.00 0.00 O ATOM 0 H GLY A 16 0.302 -4.045 3.498 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.069 -5.023 6.033 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.823 -3.550 6.355 1.00 0.00 H new ATOM 257 N HIS A 17 -0.991 -1.923 5.403 1.00 0.00 N ATOM 258 CA HIS A 17 -2.205 -1.078 5.207 1.00 0.00 C ATOM 259 C HIS A 17 -2.577 -1.018 3.725 1.00 0.00 C ATOM 260 O HIS A 17 -1.739 -1.149 2.856 1.00 0.00 O ATOM 261 CB HIS A 17 -1.824 0.311 5.738 1.00 0.00 C ATOM 262 CG HIS A 17 -1.020 1.065 4.709 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.265 0.686 4.348 1.00 0.00 N ATOM 264 CD2 HIS A 17 -1.304 2.180 3.957 1.00 0.00 C ATOM 265 CE1 HIS A 17 0.700 1.559 3.421 1.00 0.00 C ATOM 266 NE2 HIS A 17 -0.218 2.490 3.146 1.00 0.00 N ATOM 0 H HIS A 17 -0.116 -1.410 5.511 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.074 -1.479 5.729 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -2.725 0.872 5.987 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.247 0.210 6.657 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.785 -0.110 4.718 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.231 2.732 3.991 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.673 1.513 2.956 1.00 0.00 H new ATOM 274 N SER A 18 -3.834 -0.826 3.435 1.00 0.00 N ATOM 275 CA SER A 18 -4.268 -0.760 2.013 1.00 0.00 C ATOM 276 C SER A 18 -4.299 0.696 1.539 1.00 0.00 C ATOM 277 O SER A 18 -4.490 1.611 2.316 1.00 0.00 O ATOM 278 CB SER A 18 -5.672 -1.364 2.000 1.00 0.00 C ATOM 279 OG SER A 18 -6.297 -1.075 0.758 1.00 0.00 O ATOM 0 H SER A 18 -4.579 -0.712 4.122 1.00 0.00 H new ATOM 0 HA SER A 18 -3.591 -1.295 1.346 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.618 -2.442 2.150 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.263 -0.957 2.821 1.00 0.00 H new ATOM 0 HG SER A 18 -7.197 -1.463 0.747 1.00 0.00 H new ATOM 285 N ALA A 19 -4.108 0.913 0.268 1.00 0.00 N ATOM 286 CA ALA A 19 -4.121 2.305 -0.267 1.00 0.00 C ATOM 287 C ALA A 19 -5.474 2.964 -0.006 1.00 0.00 C ATOM 288 O ALA A 19 -5.584 4.172 0.067 1.00 0.00 O ATOM 289 CB ALA A 19 -3.894 2.140 -1.763 1.00 0.00 C ATOM 0 H ALA A 19 -3.943 0.185 -0.427 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.367 2.937 0.202 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.889 3.120 -2.240 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.936 1.648 -1.934 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.694 1.534 -2.188 1.00 0.00 H new ATOM 295 N ARG A 20 -6.507 2.181 0.136 1.00 0.00 N ATOM 296 CA ARG A 20 -7.850 2.769 0.396 1.00 0.00 C ATOM 297 C ARG A 20 -7.848 3.505 1.738 1.00 0.00 C ATOM 298 O ARG A 20 -8.797 4.179 2.088 1.00 0.00 O ATOM 299 CB ARG A 20 -8.807 1.575 0.435 1.00 0.00 C ATOM 300 CG ARG A 20 -9.789 1.666 -0.735 1.00 0.00 C ATOM 301 CD ARG A 20 -11.001 0.770 -0.459 1.00 0.00 C ATOM 302 NE ARG A 20 -11.473 1.166 0.897 1.00 0.00 N ATOM 303 CZ ARG A 20 -11.655 0.260 1.818 1.00 0.00 C ATOM 304 NH1 ARG A 20 -10.833 -0.750 1.911 1.00 0.00 N ATOM 305 NH2 ARG A 20 -12.658 0.364 2.647 1.00 0.00 N ATOM 0 H ARG A 20 -6.480 1.163 0.083 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.141 3.494 -0.364 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.244 0.643 0.379 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.351 1.563 1.379 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.111 2.698 -0.873 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.299 1.358 -1.659 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.780 0.918 -1.207 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.727 -0.285 -0.489 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.654 2.148 1.106 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.049 -0.831 1.264 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.975 -1.458 2.631 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.300 1.154 2.575 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.800 -0.344 3.367 1.00 0.00 H new ATOM 319 N GLN A 21 -6.790 3.380 2.501 1.00 0.00 N ATOM 320 CA GLN A 21 -6.743 4.070 3.820 1.00 0.00 C ATOM 321 C GLN A 21 -5.329 4.581 4.124 1.00 0.00 C ATOM 322 O GLN A 21 -5.053 5.027 5.220 1.00 0.00 O ATOM 323 CB GLN A 21 -7.149 2.999 4.831 1.00 0.00 C ATOM 324 CG GLN A 21 -8.669 2.990 4.981 1.00 0.00 C ATOM 325 CD GLN A 21 -9.052 3.668 6.296 1.00 0.00 C ATOM 326 OE1 GLN A 21 -8.212 3.894 7.143 1.00 0.00 O ATOM 327 NE2 GLN A 21 -10.296 4.006 6.502 1.00 0.00 N ATOM 0 H GLN A 21 -5.962 2.832 2.266 1.00 0.00 H new ATOM 0 HA GLN A 21 -7.398 4.941 3.847 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -6.800 2.021 4.500 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -6.679 3.196 5.794 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -9.132 3.510 4.142 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -9.041 1.966 4.965 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -11.001 3.816 5.790 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -10.563 4.460 7.375 1.00 0.00 H new ATOM 336 N CYS A 22 -4.425 4.520 3.179 1.00 0.00 N ATOM 337 CA CYS A 22 -3.042 5.006 3.461 1.00 0.00 C ATOM 338 C CYS A 22 -2.984 6.537 3.420 1.00 0.00 C ATOM 339 O CYS A 22 -3.463 7.163 2.496 1.00 0.00 O ATOM 340 CB CYS A 22 -2.176 4.402 2.356 1.00 0.00 C ATOM 341 SG CYS A 22 -2.496 5.253 0.790 1.00 0.00 S ATOM 0 H CYS A 22 -4.582 4.160 2.238 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.701 4.712 4.454 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.122 4.490 2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.392 3.339 2.253 1.00 0.00 H new ATOM 346 N ARG A 23 -2.387 7.141 4.411 1.00 0.00 N ATOM 347 CA ARG A 23 -2.281 8.629 4.429 1.00 0.00 C ATOM 348 C ARG A 23 -0.932 9.053 3.844 1.00 0.00 C ATOM 349 O ARG A 23 -0.685 10.218 3.599 1.00 0.00 O ATOM 350 CB ARG A 23 -2.369 9.017 5.905 1.00 0.00 C ATOM 351 CG ARG A 23 -2.474 10.538 6.036 1.00 0.00 C ATOM 352 CD ARG A 23 -2.323 10.936 7.505 1.00 0.00 C ATOM 353 NE ARG A 23 -0.863 10.834 7.785 1.00 0.00 N ATOM 354 CZ ARG A 23 -0.210 11.872 8.236 1.00 0.00 C ATOM 355 NH1 ARG A 23 0.131 12.832 7.421 1.00 0.00 N ATOM 356 NH2 ARG A 23 0.102 11.947 9.501 1.00 0.00 N ATOM 0 H ARG A 23 -1.967 6.668 5.211 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.060 9.111 3.838 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.236 8.543 6.364 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.489 8.657 6.438 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.701 11.019 5.437 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.435 10.881 5.652 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.688 11.948 7.679 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.896 10.274 8.154 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.373 9.954 7.625 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.112 12.772 6.432 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.641 13.643 7.773 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.164 11.195 10.137 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.612 12.757 9.853 1.00 0.00 H new ATOM 370 N ALA A 24 -0.056 8.112 3.622 1.00 0.00 N ATOM 371 CA ALA A 24 1.282 8.444 3.058 1.00 0.00 C ATOM 372 C ALA A 24 1.226 8.447 1.527 1.00 0.00 C ATOM 373 O ALA A 24 1.091 7.411 0.909 1.00 0.00 O ATOM 374 CB ALA A 24 2.200 7.327 3.554 1.00 0.00 C ATOM 0 H ALA A 24 -0.211 7.121 3.808 1.00 0.00 H new ATOM 0 HA ALA A 24 1.629 9.431 3.365 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.211 7.495 3.182 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.210 7.322 4.644 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.834 6.367 3.190 1.00 0.00 H new ATOM 380 N PRO A 25 1.334 9.619 0.963 1.00 0.00 N ATOM 381 CA PRO A 25 1.298 9.759 -0.514 1.00 0.00 C ATOM 382 C PRO A 25 2.633 9.322 -1.123 1.00 0.00 C ATOM 383 O PRO A 25 3.236 10.038 -1.895 1.00 0.00 O ATOM 384 CB PRO A 25 1.075 11.253 -0.724 1.00 0.00 C ATOM 385 CG PRO A 25 1.607 11.908 0.513 1.00 0.00 C ATOM 386 CD PRO A 25 1.498 10.909 1.637 1.00 0.00 C ATOM 0 HA PRO A 25 0.530 9.145 -0.985 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.597 11.608 -1.613 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.018 11.477 -0.864 1.00 0.00 H new ATOM 0 HG2 PRO A 25 2.644 12.213 0.370 1.00 0.00 H new ATOM 0 HG3 PRO A 25 1.039 12.809 0.744 1.00 0.00 H new ATOM 0 HD2 PRO A 25 2.389 10.919 2.265 1.00 0.00 H new ATOM 0 HD3 PRO A 25 0.649 11.130 2.284 1.00 0.00 H new ATOM 394 N ARG A 26 3.106 8.156 -0.774 1.00 0.00 N ATOM 395 CA ARG A 26 4.406 7.685 -1.329 1.00 0.00 C ATOM 396 C ARG A 26 5.531 8.606 -0.856 1.00 0.00 C ATOM 397 O ARG A 26 5.306 9.753 -0.519 1.00 0.00 O ATOM 398 CB ARG A 26 4.250 7.758 -2.847 1.00 0.00 C ATOM 399 CG ARG A 26 4.726 6.444 -3.471 1.00 0.00 C ATOM 400 CD ARG A 26 5.902 6.719 -4.409 1.00 0.00 C ATOM 401 NE ARG A 26 6.909 5.673 -4.080 1.00 0.00 N ATOM 402 CZ ARG A 26 7.401 4.920 -5.026 1.00 0.00 C ATOM 403 NH1 ARG A 26 7.569 5.408 -6.224 1.00 0.00 N ATOM 404 NH2 ARG A 26 7.724 3.681 -4.773 1.00 0.00 N ATOM 0 H ARG A 26 2.649 7.511 -0.130 1.00 0.00 H new ATOM 0 HA ARG A 26 4.656 6.675 -1.003 1.00 0.00 H new ATOM 0 HB2 ARG A 26 3.208 7.941 -3.108 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.829 8.592 -3.243 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.026 5.746 -2.689 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.911 5.974 -4.021 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.596 6.658 -5.454 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.306 7.719 -4.253 1.00 0.00 H new ATOM 0 HE ARG A 26 7.215 5.545 -3.115 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.316 6.376 -6.420 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.953 4.821 -6.964 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.592 3.301 -3.836 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.108 3.093 -5.513 1.00 0.00 H new ATOM 418 N ARG A 27 6.739 8.117 -0.817 1.00 0.00 N ATOM 419 CA ARG A 27 7.869 8.974 -0.354 1.00 0.00 C ATOM 420 C ARG A 27 7.684 9.324 1.125 1.00 0.00 C ATOM 421 O ARG A 27 8.395 10.144 1.671 1.00 0.00 O ATOM 422 CB ARG A 27 7.793 10.233 -1.219 1.00 0.00 C ATOM 423 CG ARG A 27 9.148 10.944 -1.215 1.00 0.00 C ATOM 424 CD ARG A 27 9.220 11.914 -2.395 1.00 0.00 C ATOM 425 NE ARG A 27 8.027 12.793 -2.246 1.00 0.00 N ATOM 426 CZ ARG A 27 7.851 13.798 -3.059 1.00 0.00 C ATOM 427 NH1 ARG A 27 8.526 14.902 -2.890 1.00 0.00 N ATOM 428 NH2 ARG A 27 6.999 13.699 -4.043 1.00 0.00 N ATOM 0 H ARG A 27 6.993 7.166 -1.084 1.00 0.00 H new ATOM 0 HA ARG A 27 8.835 8.477 -0.448 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.513 9.969 -2.239 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.020 10.901 -0.839 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.284 11.484 -0.278 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.954 10.213 -1.282 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.143 12.494 -2.373 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.201 11.381 -3.346 1.00 0.00 H new ATOM 0 HE ARG A 27 7.347 12.609 -1.508 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.192 14.980 -2.122 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.387 15.687 -3.526 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.471 12.836 -4.176 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.861 14.484 -4.679 1.00 0.00 H new ATOM 442 N GLN A 28 6.731 8.705 1.774 1.00 0.00 N ATOM 443 CA GLN A 28 6.484 8.994 3.219 1.00 0.00 C ATOM 444 C GLN A 28 6.661 10.488 3.502 1.00 0.00 C ATOM 445 O GLN A 28 7.321 10.877 4.445 1.00 0.00 O ATOM 446 CB GLN A 28 7.532 8.177 3.972 1.00 0.00 C ATOM 447 CG GLN A 28 7.155 6.695 3.931 1.00 0.00 C ATOM 448 CD GLN A 28 7.952 5.938 4.995 1.00 0.00 C ATOM 449 OE1 GLN A 28 7.397 5.473 5.969 1.00 0.00 O ATOM 450 NE2 GLN A 28 9.241 5.793 4.847 1.00 0.00 N ATOM 0 H GLN A 28 6.110 8.008 1.363 1.00 0.00 H new ATOM 0 HA GLN A 28 5.470 8.734 3.522 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.514 8.325 3.523 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.599 8.517 5.005 1.00 0.00 H new ATOM 0 HG2 GLN A 28 6.086 6.575 4.108 1.00 0.00 H new ATOM 0 HG3 GLN A 28 7.363 6.283 2.944 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.708 6.184 4.028 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.782 5.289 5.550 1.00 0.00 H new ATOM 459 N GLY A 29 6.080 11.329 2.691 1.00 0.00 N ATOM 460 CA GLY A 29 6.218 12.796 2.912 1.00 0.00 C ATOM 461 C GLY A 29 5.143 13.538 2.117 1.00 0.00 C ATOM 462 O GLY A 29 5.041 14.743 2.279 1.00 0.00 O ATOM 463 OXT GLY A 29 4.440 12.889 1.361 1.00 0.00 O ATOM 0 H GLY A 29 5.515 11.063 1.884 1.00 0.00 H new ATOM 0 HA2 GLY A 29 6.122 13.025 3.973 1.00 0.00 H new ATOM 0 HA3 GLY A 29 7.209 13.129 2.602 1.00 0.00 H new TER 467 GLY A 29 HETATM 468 ZN ZN A 30 -1.130 3.880 2.032 1.00 0.00 ZN