USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 308 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 Set 1.1: A 3 GLN : amide:sc= 0.912 K(o=2,f=-4.6!) USER MOD Set 1.2: A 6 LYS NZ :NH3+ -168:sc= 1.12 (180deg=-0.24) USER MOD Set 2.1: A 4 CYS SG : rot 180:sc= 0.0852! USER MOD Set 2.2: A 11 CYS SG : rot 18:sc= 0.584 USER MOD Set 2.3: A 30 CYS SG : rot -24:sc= -0.303 USER MOD Set 2.4: A 36 CYS SG : rot 151:sc= 0.299 USER MOD Single : A 1 TYR N :NH3+ -147:sc= 0.137 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.154 K(o=-0.15,f=-0.72) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -158:sc= -0.178 (180deg=-0.777) USER MOD Single : A 18 CYS SG : rot 130:sc= -0.0948 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0.0381 USER MOD Single : A 27 LYS NZ :NH3+ -159:sc= 0.808 (180deg=0.567) USER MOD Single : A 28 MET CE :methyl 172:sc= -3.02 (180deg=-3.2) USER MOD Single : A 35 LYS NZ :NH3+ 150:sc= -0.711 (180deg=-3.06!) USER MOD Single : A 37 CYS SG : rot 3:sc= -2.23 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.871 -4.798 -4.350 1.00 0.00 N ATOM 2 CA TYR A 1 -8.630 -5.529 -4.052 1.00 0.00 C ATOM 3 C TYR A 1 -7.730 -5.641 -5.291 1.00 0.00 C ATOM 4 O TYR A 1 -6.536 -5.355 -5.204 1.00 0.00 O ATOM 5 CB TYR A 1 -8.906 -6.896 -3.394 1.00 0.00 C ATOM 6 CG TYR A 1 -9.350 -7.991 -4.349 1.00 0.00 C ATOM 7 CD1 TYR A 1 -10.678 -8.025 -4.815 1.00 0.00 C ATOM 8 CD2 TYR A 1 -8.417 -8.936 -4.827 1.00 0.00 C ATOM 9 CE1 TYR A 1 -11.060 -8.950 -5.802 1.00 0.00 C ATOM 10 CE2 TYR A 1 -8.801 -9.875 -5.804 1.00 0.00 C ATOM 11 CZ TYR A 1 -10.121 -9.869 -6.314 1.00 0.00 C ATOM 12 OH TYR A 1 -10.482 -10.712 -7.320 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.169 -4.263 -3.509 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.706 -4.140 -5.138 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.617 -5.473 -4.613 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.078 -4.945 -3.316 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -8.001 -7.225 -2.883 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -9.674 -6.767 -2.631 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -11.407 -7.337 -4.412 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.408 -8.939 -4.443 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -12.076 -8.957 -6.169 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -8.087 -10.601 -6.164 1.00 0.00 H new ATOM 0 HH TYR A 1 -9.721 -11.281 -7.559 1.00 0.00 H new ATOM 22 N LYS A 2 -8.252 -6.072 -6.449 1.00 0.00 N ATOM 23 CA LYS A 2 -7.476 -6.574 -7.583 1.00 0.00 C ATOM 24 C LYS A 2 -6.379 -5.623 -8.081 1.00 0.00 C ATOM 25 O LYS A 2 -5.258 -6.078 -8.295 1.00 0.00 O ATOM 26 CB LYS A 2 -8.451 -6.988 -8.706 1.00 0.00 C ATOM 27 CG LYS A 2 -8.238 -8.424 -9.198 1.00 0.00 C ATOM 28 CD LYS A 2 -6.967 -8.603 -10.030 1.00 0.00 C ATOM 29 CE LYS A 2 -6.962 -10.028 -10.586 1.00 0.00 C ATOM 30 NZ LYS A 2 -5.975 -10.215 -11.666 1.00 0.00 N ATOM 0 H LYS A 2 -9.257 -6.079 -6.623 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.916 -7.443 -7.237 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.474 -6.883 -8.345 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.337 -6.303 -9.546 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.196 -9.092 -8.338 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.099 -8.726 -9.795 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.938 -7.877 -10.842 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.083 -8.430 -9.417 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.747 -10.728 -9.778 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.956 -10.270 -10.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.014 -11.197 -12.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.192 -9.568 -12.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.022 -10.012 -11.304 1.00 0.00 H new ATOM 44 N GLN A 3 -6.662 -4.338 -8.306 1.00 0.00 N ATOM 45 CA GLN A 3 -5.696 -3.398 -8.900 1.00 0.00 C ATOM 46 C GLN A 3 -4.514 -3.095 -7.972 1.00 0.00 C ATOM 47 O GLN A 3 -3.390 -2.870 -8.422 1.00 0.00 O ATOM 48 CB GLN A 3 -6.425 -2.106 -9.295 1.00 0.00 C ATOM 49 CG GLN A 3 -7.114 -2.257 -10.662 1.00 0.00 C ATOM 50 CD GLN A 3 -6.155 -2.087 -11.843 1.00 0.00 C ATOM 51 OE1 GLN A 3 -5.285 -2.927 -12.072 1.00 0.00 O ATOM 52 NE2 GLN A 3 -6.290 -1.020 -12.615 1.00 0.00 N ATOM 0 H GLN A 3 -7.564 -3.916 -8.084 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.272 -3.871 -9.786 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -7.166 -1.856 -8.536 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -5.715 -1.280 -9.331 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -7.580 -3.240 -10.720 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -7.913 -1.520 -10.742 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -7.016 -0.333 -12.413 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.668 -0.885 -13.412 1.00 0.00 H new ATOM 61 N CYS A 4 -4.771 -3.127 -6.672 1.00 0.00 N ATOM 62 CA CYS A 4 -3.800 -3.019 -5.594 1.00 0.00 C ATOM 63 C CYS A 4 -2.971 -4.309 -5.570 1.00 0.00 C ATOM 64 O CYS A 4 -1.743 -4.275 -5.714 1.00 0.00 O ATOM 65 CB CYS A 4 -4.639 -2.854 -4.314 1.00 0.00 C ATOM 66 SG CYS A 4 -5.058 -1.252 -3.630 1.00 0.00 S ATOM 0 H CYS A 4 -5.722 -3.236 -6.321 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.107 -2.185 -5.704 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.581 -3.372 -4.491 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.118 -3.401 -3.528 1.00 0.00 H new ATOM 0 HG CYS A 4 -5.770 -1.412 -2.554 1.00 0.00 H new ATOM 71 N HIS A 5 -3.660 -5.448 -5.459 1.00 0.00 N ATOM 72 CA HIS A 5 -3.061 -6.770 -5.371 1.00 0.00 C ATOM 73 C HIS A 5 -2.192 -7.101 -6.586 1.00 0.00 C ATOM 74 O HIS A 5 -1.199 -7.812 -6.422 1.00 0.00 O ATOM 75 CB HIS A 5 -4.152 -7.830 -5.171 1.00 0.00 C ATOM 76 CG HIS A 5 -4.482 -8.068 -3.719 1.00 0.00 C ATOM 77 ND1 HIS A 5 -4.104 -9.179 -3.003 1.00 0.00 N ATOM 78 CD2 HIS A 5 -5.142 -7.229 -2.861 1.00 0.00 C ATOM 79 CE1 HIS A 5 -4.538 -9.023 -1.742 1.00 0.00 C ATOM 80 NE2 HIS A 5 -5.211 -7.868 -1.620 1.00 0.00 N ATOM 0 H HIS A 5 -4.679 -5.470 -5.428 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.398 -6.772 -4.506 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.055 -7.518 -5.697 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.827 -8.767 -5.623 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.537 -6.252 -3.100 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -4.370 -9.727 -0.940 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.682 -7.523 -0.783 1.00 0.00 H new ATOM 88 N LYS A 6 -2.488 -6.546 -7.771 1.00 0.00 N ATOM 89 CA LYS A 6 -1.654 -6.661 -8.969 1.00 0.00 C ATOM 90 C LYS A 6 -0.189 -6.394 -8.634 1.00 0.00 C ATOM 91 O LYS A 6 0.658 -7.236 -8.940 1.00 0.00 O ATOM 92 CB LYS A 6 -2.118 -5.692 -10.076 1.00 0.00 C ATOM 93 CG LYS A 6 -2.697 -6.344 -11.341 1.00 0.00 C ATOM 94 CD LYS A 6 -4.229 -6.387 -11.361 1.00 0.00 C ATOM 95 CE LYS A 6 -4.830 -6.444 -12.773 1.00 0.00 C ATOM 96 NZ LYS A 6 -4.556 -5.224 -13.566 1.00 0.00 N ATOM 0 H LYS A 6 -3.332 -5.994 -7.923 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.757 -7.681 -9.339 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.872 -5.026 -9.656 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.271 -5.071 -10.366 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.345 -5.797 -12.216 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.312 -7.360 -11.425 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.566 -7.257 -10.798 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.614 -5.506 -10.848 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.428 -7.310 -13.298 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.908 -6.588 -12.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.146 -5.227 -14.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.777 -4.383 -12.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.552 -5.205 -13.838 1.00 0.00 H new ATOM 110 N LYS A 7 0.140 -5.261 -7.993 1.00 0.00 N ATOM 111 CA LYS A 7 1.539 -4.938 -7.720 1.00 0.00 C ATOM 112 C LYS A 7 2.074 -5.639 -6.469 1.00 0.00 C ATOM 113 O LYS A 7 3.210 -5.379 -6.077 1.00 0.00 O ATOM 114 CB LYS A 7 1.755 -3.414 -7.670 1.00 0.00 C ATOM 115 CG LYS A 7 2.876 -3.030 -8.668 1.00 0.00 C ATOM 116 CD LYS A 7 3.699 -1.757 -8.449 1.00 0.00 C ATOM 117 CE LYS A 7 2.958 -0.432 -8.630 1.00 0.00 C ATOM 118 NZ LYS A 7 3.836 0.682 -9.062 1.00 0.00 N ATOM 0 H LYS A 7 -0.533 -4.569 -7.662 1.00 0.00 H new ATOM 0 HA LYS A 7 2.126 -5.328 -8.552 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.831 -2.894 -7.924 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.028 -3.105 -6.661 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.576 -3.865 -8.705 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.418 -2.953 -9.654 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.109 -1.784 -7.440 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.544 -1.773 -9.137 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.165 -0.566 -9.366 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.478 -0.162 -7.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.271 1.549 -9.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.578 0.835 -8.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.275 0.444 -9.974 1.00 0.00 H new ATOM 132 N GLY A 8 1.306 -6.510 -5.814 1.00 0.00 N ATOM 133 CA GLY A 8 1.717 -7.213 -4.603 1.00 0.00 C ATOM 134 C GLY A 8 1.195 -6.546 -3.336 1.00 0.00 C ATOM 135 O GLY A 8 1.485 -7.020 -2.234 1.00 0.00 O ATOM 0 H GLY A 8 0.362 -6.750 -6.118 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.357 -8.241 -4.643 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.805 -7.258 -4.564 1.00 0.00 H new ATOM 139 N GLY A 9 0.489 -5.416 -3.458 1.00 0.00 N ATOM 140 CA GLY A 9 0.060 -4.643 -2.306 1.00 0.00 C ATOM 141 C GLY A 9 -1.327 -5.062 -1.817 1.00 0.00 C ATOM 142 O GLY A 9 -2.302 -4.876 -2.537 1.00 0.00 O ATOM 0 H GLY A 9 0.205 -5.021 -4.355 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.781 -4.766 -1.498 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.048 -3.584 -2.564 1.00 0.00 H new ATOM 146 N HIS A 10 -1.393 -5.587 -0.590 1.00 0.00 N ATOM 147 CA HIS A 10 -2.588 -6.038 0.114 1.00 0.00 C ATOM 148 C HIS A 10 -3.504 -4.877 0.507 1.00 0.00 C ATOM 149 O HIS A 10 -4.569 -4.721 -0.086 1.00 0.00 O ATOM 150 CB HIS A 10 -2.170 -6.852 1.355 1.00 0.00 C ATOM 151 CG HIS A 10 -2.152 -8.330 1.082 1.00 0.00 C ATOM 152 ND1 HIS A 10 -2.972 -9.284 1.641 1.00 0.00 N ATOM 153 CD2 HIS A 10 -1.324 -8.958 0.196 1.00 0.00 C ATOM 154 CE1 HIS A 10 -2.624 -10.473 1.121 1.00 0.00 C ATOM 155 NE2 HIS A 10 -1.627 -10.322 0.230 1.00 0.00 N ATOM 0 H HIS A 10 -0.552 -5.715 -0.027 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.163 -6.670 -0.563 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.180 -6.532 1.681 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.859 -6.643 2.174 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.572 -8.486 -0.419 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.080 -11.417 1.381 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.180 -11.059 -0.315 1.00 0.00 H new ATOM 163 N CYS A 11 -3.095 -4.104 1.522 1.00 0.00 N ATOM 164 CA CYS A 11 -3.735 -2.950 2.155 1.00 0.00 C ATOM 165 C CYS A 11 -3.200 -2.824 3.579 1.00 0.00 C ATOM 166 O CYS A 11 -3.444 -3.707 4.396 1.00 0.00 O ATOM 167 CB CYS A 11 -5.274 -2.946 2.154 1.00 0.00 C ATOM 168 SG CYS A 11 -6.030 -2.031 0.777 1.00 0.00 S ATOM 0 H CYS A 11 -2.200 -4.299 1.970 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.475 -2.087 1.542 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.626 -3.977 2.124 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.623 -2.517 3.093 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.151 -1.860 -0.165 1.00 0.00 H new ATOM 173 N PHE A 12 -2.453 -1.755 3.864 1.00 0.00 N ATOM 174 CA PHE A 12 -1.868 -1.453 5.171 1.00 0.00 C ATOM 175 C PHE A 12 -2.105 0.027 5.494 1.00 0.00 C ATOM 176 O PHE A 12 -2.355 0.809 4.569 1.00 0.00 O ATOM 177 CB PHE A 12 -0.371 -1.814 5.176 1.00 0.00 C ATOM 178 CG PHE A 12 -0.066 -3.235 4.768 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.719 -4.323 5.368 1.00 0.00 C ATOM 180 CD2 PHE A 12 0.868 -3.460 3.753 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.505 -5.620 4.878 1.00 0.00 C ATOM 182 CE2 PHE A 12 1.089 -4.755 3.260 1.00 0.00 C ATOM 183 CZ PHE A 12 0.393 -5.840 3.820 1.00 0.00 C ATOM 0 H PHE A 12 -2.231 -1.049 3.163 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.345 -2.052 5.947 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.155 -1.136 4.504 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.027 -1.644 6.176 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.384 -4.162 6.204 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.425 -2.630 3.344 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.033 -6.454 5.316 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.790 -4.917 2.455 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.548 -6.839 3.439 1.00 0.00 H new ATOM 193 N PRO A 13 -2.061 0.445 6.771 1.00 0.00 N ATOM 194 CA PRO A 13 -2.228 1.845 7.129 1.00 0.00 C ATOM 195 C PRO A 13 -1.166 2.701 6.433 1.00 0.00 C ATOM 196 O PRO A 13 -0.060 2.245 6.162 1.00 0.00 O ATOM 197 CB PRO A 13 -2.078 1.926 8.657 1.00 0.00 C ATOM 198 CG PRO A 13 -2.268 0.494 9.150 1.00 0.00 C ATOM 199 CD PRO A 13 -1.927 -0.387 7.951 1.00 0.00 C ATOM 0 HA PRO A 13 -3.201 2.222 6.814 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.098 2.313 8.937 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.821 2.595 9.091 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.615 0.278 9.996 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.291 0.325 9.485 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.914 -0.779 8.035 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.597 -1.245 7.898 1.00 0.00 H new ATOM 207 N LYS A 14 -1.442 3.981 6.220 1.00 0.00 N ATOM 208 CA LYS A 14 -0.421 4.994 5.956 1.00 0.00 C ATOM 209 C LYS A 14 0.608 4.933 7.075 1.00 0.00 C ATOM 210 O LYS A 14 1.796 4.812 6.775 1.00 0.00 O ATOM 211 CB LYS A 14 -1.151 6.347 5.856 1.00 0.00 C ATOM 212 CG LYS A 14 -0.288 7.614 5.903 1.00 0.00 C ATOM 213 CD LYS A 14 -0.047 8.249 4.533 1.00 0.00 C ATOM 214 CE LYS A 14 0.939 7.447 3.688 1.00 0.00 C ATOM 215 NZ LYS A 14 1.418 8.264 2.556 1.00 0.00 N ATOM 0 H LYS A 14 -2.392 4.352 6.225 1.00 0.00 H new ATOM 0 HA LYS A 14 0.122 4.835 5.024 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.716 6.358 4.924 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.875 6.401 6.669 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.769 8.346 6.552 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.674 7.370 6.354 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.995 8.331 4.001 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.332 9.262 4.666 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.783 7.131 4.301 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.459 6.542 3.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.089 7.709 1.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.610 8.544 1.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.893 9.115 2.919 1.00 0.00 H new ATOM 229 N GLU A 15 0.129 4.884 8.313 1.00 0.00 N ATOM 230 CA GLU A 15 0.901 4.884 9.549 1.00 0.00 C ATOM 231 C GLU A 15 1.936 3.750 9.584 1.00 0.00 C ATOM 232 O GLU A 15 2.990 3.897 10.198 1.00 0.00 O ATOM 233 CB GLU A 15 -0.057 4.823 10.754 1.00 0.00 C ATOM 234 CG GLU A 15 -1.282 5.745 10.594 1.00 0.00 C ATOM 235 CD GLU A 15 -2.220 5.832 11.801 1.00 0.00 C ATOM 236 OE1 GLU A 15 -1.776 5.988 12.959 1.00 0.00 O ATOM 237 OE2 GLU A 15 -3.449 5.820 11.554 1.00 0.00 O ATOM 0 H GLU A 15 -0.874 4.840 8.491 1.00 0.00 H new ATOM 0 HA GLU A 15 1.471 5.812 9.601 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.397 3.796 10.890 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.485 5.102 11.657 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.928 6.749 10.361 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.859 5.403 9.735 1.00 0.00 H new ATOM 244 N LYS A 16 1.701 2.639 8.871 1.00 0.00 N ATOM 245 CA LYS A 16 2.624 1.510 8.847 1.00 0.00 C ATOM 246 C LYS A 16 3.957 1.882 8.241 1.00 0.00 C ATOM 247 O LYS A 16 4.962 1.288 8.610 1.00 0.00 O ATOM 248 CB LYS A 16 1.965 0.314 8.127 1.00 0.00 C ATOM 249 CG LYS A 16 2.094 0.334 6.591 1.00 0.00 C ATOM 250 CD LYS A 16 3.275 -0.478 6.053 1.00 0.00 C ATOM 251 CE LYS A 16 3.218 -2.011 5.999 1.00 0.00 C ATOM 252 NZ LYS A 16 3.408 -2.674 7.310 1.00 0.00 N ATOM 0 H LYS A 16 0.867 2.504 8.299 1.00 0.00 H new ATOM 0 HA LYS A 16 2.838 1.214 9.874 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.409 -0.608 8.503 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.907 0.288 8.389 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.173 -0.052 6.155 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.196 1.367 6.259 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.467 -0.129 5.038 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.146 -0.211 6.652 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.254 -2.313 5.588 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.984 -2.367 5.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.725 -3.653 7.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.124 -2.158 7.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.508 -2.677 7.831 1.00 0.00 H new ATOM 266 N ILE A 17 3.918 2.813 7.289 1.00 0.00 N ATOM 267 CA ILE A 17 4.992 3.263 6.438 1.00 0.00 C ATOM 268 C ILE A 17 5.835 2.068 5.922 1.00 0.00 C ATOM 269 O ILE A 17 6.742 1.584 6.595 1.00 0.00 O ATOM 270 CB ILE A 17 5.706 4.407 7.206 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.120 5.770 6.749 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.227 4.455 7.000 1.00 0.00 C ATOM 273 CD1 ILE A 17 5.199 6.836 7.843 1.00 0.00 C ATOM 0 H ILE A 17 3.051 3.309 7.084 1.00 0.00 H new ATOM 0 HA ILE A 17 4.666 3.697 5.493 1.00 0.00 H new ATOM 0 HB ILE A 17 5.531 4.210 8.264 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.660 6.117 5.868 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.080 5.634 6.453 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.646 5.283 7.572 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.670 3.519 7.340 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.447 4.597 5.942 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.776 7.770 7.472 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.636 6.504 8.716 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.241 6.995 8.122 1.00 0.00 H new ATOM 285 N CYS A 18 5.514 1.525 4.740 1.00 0.00 N ATOM 286 CA CYS A 18 6.339 0.455 4.183 1.00 0.00 C ATOM 287 C CYS A 18 7.631 1.118 3.712 1.00 0.00 C ATOM 288 O CYS A 18 7.574 2.158 3.049 1.00 0.00 O ATOM 289 CB CYS A 18 5.647 -0.233 3.016 1.00 0.00 C ATOM 290 SG CYS A 18 6.674 -1.287 1.955 1.00 0.00 S ATOM 0 H CYS A 18 4.715 1.800 4.169 1.00 0.00 H new ATOM 0 HA CYS A 18 6.526 -0.315 4.932 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.835 -0.842 3.415 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.192 0.535 2.391 1.00 0.00 H new ATOM 0 HG CYS A 18 6.101 -2.444 1.808 1.00 0.00 H new ATOM 295 N LEU A 19 8.785 0.538 4.033 1.00 0.00 N ATOM 296 CA LEU A 19 10.065 1.167 3.745 1.00 0.00 C ATOM 297 C LEU A 19 11.081 0.083 3.370 1.00 0.00 C ATOM 298 O LEU A 19 11.083 -0.971 4.023 1.00 0.00 O ATOM 299 CB LEU A 19 10.460 2.012 4.972 1.00 0.00 C ATOM 300 CG LEU A 19 11.022 3.410 4.656 1.00 0.00 C ATOM 301 CD1 LEU A 19 9.982 4.291 3.952 1.00 0.00 C ATOM 302 CD2 LEU A 19 11.441 4.095 5.954 1.00 0.00 C ATOM 0 H LEU A 19 8.857 -0.369 4.494 1.00 0.00 H new ATOM 0 HA LEU A 19 10.020 1.842 2.890 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.584 2.127 5.611 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.204 1.461 5.547 1.00 0.00 H new ATOM 0 HG LEU A 19 11.877 3.282 3.992 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.415 5.270 3.745 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.682 3.821 3.015 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.110 4.409 4.595 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.839 5.085 5.731 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.576 4.191 6.610 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.208 3.499 6.449 1.00 0.00 H new ATOM 314 N PRO A 20 11.928 0.307 2.348 1.00 0.00 N ATOM 315 CA PRO A 20 12.096 1.567 1.636 1.00 0.00 C ATOM 316 C PRO A 20 10.911 1.913 0.716 1.00 0.00 C ATOM 317 O PRO A 20 10.150 1.022 0.325 1.00 0.00 O ATOM 318 CB PRO A 20 13.379 1.421 0.844 1.00 0.00 C ATOM 319 CG PRO A 20 13.436 -0.069 0.538 1.00 0.00 C ATOM 320 CD PRO A 20 12.843 -0.681 1.807 1.00 0.00 C ATOM 0 HA PRO A 20 12.139 2.394 2.345 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.359 2.018 -0.068 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.246 1.747 1.419 1.00 0.00 H new ATOM 0 HG2 PRO A 20 12.855 -0.325 -0.348 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.456 -0.410 0.360 1.00 0.00 H new ATOM 0 HD2 PRO A 20 12.322 -1.612 1.583 1.00 0.00 H new ATOM 0 HD3 PRO A 20 13.627 -0.920 2.526 1.00 0.00 H new ATOM 328 N PRO A 21 10.726 3.203 0.384 1.00 0.00 N ATOM 329 CA PRO A 21 9.534 3.711 -0.280 1.00 0.00 C ATOM 330 C PRO A 21 9.606 3.440 -1.785 1.00 0.00 C ATOM 331 O PRO A 21 9.687 4.357 -2.600 1.00 0.00 O ATOM 332 CB PRO A 21 9.498 5.200 0.080 1.00 0.00 C ATOM 333 CG PRO A 21 10.978 5.573 0.153 1.00 0.00 C ATOM 334 CD PRO A 21 11.621 4.306 0.714 1.00 0.00 C ATOM 0 HA PRO A 21 8.613 3.223 0.039 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.971 5.785 -0.674 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.991 5.373 1.029 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.379 5.830 -0.828 1.00 0.00 H new ATOM 0 HG3 PRO A 21 11.147 6.433 0.801 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.608 4.147 0.279 1.00 0.00 H new ATOM 0 HD3 PRO A 21 11.757 4.385 1.793 1.00 0.00 H new ATOM 342 N SER A 22 9.617 2.167 -2.161 1.00 0.00 N ATOM 343 CA SER A 22 9.594 1.691 -3.534 1.00 0.00 C ATOM 344 C SER A 22 8.327 0.861 -3.679 1.00 0.00 C ATOM 345 O SER A 22 7.395 1.271 -4.371 1.00 0.00 O ATOM 346 CB SER A 22 10.886 0.929 -3.839 1.00 0.00 C ATOM 347 OG SER A 22 10.884 0.413 -5.155 1.00 0.00 O ATOM 0 H SER A 22 9.643 1.405 -1.484 1.00 0.00 H new ATOM 0 HA SER A 22 9.563 2.498 -4.267 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.741 1.593 -3.708 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.005 0.112 -3.127 1.00 0.00 H new ATOM 0 HG SER A 22 11.723 -0.066 -5.320 1.00 0.00 H new ATOM 353 N SER A 23 8.241 -0.248 -2.944 1.00 0.00 N ATOM 354 CA SER A 23 7.026 -1.033 -2.832 1.00 0.00 C ATOM 355 C SER A 23 5.880 -0.210 -2.255 1.00 0.00 C ATOM 356 O SER A 23 4.724 -0.537 -2.488 1.00 0.00 O ATOM 357 CB SER A 23 7.291 -2.221 -1.910 1.00 0.00 C ATOM 358 OG SER A 23 8.554 -2.801 -2.166 1.00 0.00 O ATOM 0 H SER A 23 9.023 -0.624 -2.408 1.00 0.00 H new ATOM 0 HA SER A 23 6.740 -1.367 -3.830 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.243 -1.895 -0.871 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.511 -2.970 -2.046 1.00 0.00 H new ATOM 0 HG SER A 23 8.696 -3.558 -1.559 1.00 0.00 H new ATOM 364 N ASP A 24 6.168 0.846 -1.493 1.00 0.00 N ATOM 365 CA ASP A 24 5.157 1.762 -0.991 1.00 0.00 C ATOM 366 C ASP A 24 4.791 2.738 -2.123 1.00 0.00 C ATOM 367 O ASP A 24 5.271 3.876 -2.154 1.00 0.00 O ATOM 368 CB ASP A 24 5.680 2.453 0.280 1.00 0.00 C ATOM 369 CG ASP A 24 4.548 3.091 1.085 1.00 0.00 C ATOM 370 OD1 ASP A 24 3.708 3.784 0.466 1.00 0.00 O ATOM 371 OD2 ASP A 24 4.476 2.901 2.322 1.00 0.00 O ATOM 0 H ASP A 24 7.117 1.087 -1.208 1.00 0.00 H new ATOM 0 HA ASP A 24 4.244 1.243 -0.699 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.202 1.725 0.901 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.407 3.218 0.005 1.00 0.00 H new ATOM 376 N PHE A 25 4.027 2.268 -3.122 1.00 0.00 N ATOM 377 CA PHE A 25 3.877 2.935 -4.428 1.00 0.00 C ATOM 378 C PHE A 25 2.837 4.084 -4.326 1.00 0.00 C ATOM 379 O PHE A 25 2.007 4.264 -5.219 1.00 0.00 O ATOM 380 CB PHE A 25 3.465 1.930 -5.539 1.00 0.00 C ATOM 381 CG PHE A 25 2.857 0.621 -5.094 1.00 0.00 C ATOM 382 CD1 PHE A 25 1.514 0.649 -4.682 1.00 0.00 C ATOM 383 CD2 PHE A 25 3.549 -0.603 -5.157 1.00 0.00 C ATOM 384 CE1 PHE A 25 0.851 -0.536 -4.342 1.00 0.00 C ATOM 385 CE2 PHE A 25 2.902 -1.784 -4.759 1.00 0.00 C ATOM 386 CZ PHE A 25 1.548 -1.756 -4.380 1.00 0.00 C ATOM 0 H PHE A 25 3.489 1.404 -3.046 1.00 0.00 H new ATOM 0 HA PHE A 25 4.845 3.353 -4.703 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.752 2.427 -6.197 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.349 1.706 -6.137 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.990 1.592 -4.627 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.570 -0.634 -5.509 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.189 -0.513 -4.052 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.446 -2.717 -4.744 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.043 -2.674 -4.118 1.00 0.00 H new ATOM 396 N GLY A 26 2.846 4.873 -3.248 1.00 0.00 N ATOM 397 CA GLY A 26 1.832 5.872 -2.906 1.00 0.00 C ATOM 398 C GLY A 26 0.395 5.473 -3.267 1.00 0.00 C ATOM 399 O GLY A 26 -0.329 6.262 -3.869 1.00 0.00 O ATOM 0 H GLY A 26 3.596 4.830 -2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.882 6.070 -1.835 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.074 6.805 -3.414 1.00 0.00 H new ATOM 403 N LYS A 27 -0.015 4.289 -2.807 1.00 0.00 N ATOM 404 CA LYS A 27 -1.329 3.643 -2.867 1.00 0.00 C ATOM 405 C LYS A 27 -1.868 3.364 -4.278 1.00 0.00 C ATOM 406 O LYS A 27 -1.411 3.929 -5.268 1.00 0.00 O ATOM 407 CB LYS A 27 -2.289 4.262 -1.828 1.00 0.00 C ATOM 408 CG LYS A 27 -3.099 5.514 -2.156 1.00 0.00 C ATOM 409 CD LYS A 27 -4.382 5.230 -2.947 1.00 0.00 C ATOM 410 CE LYS A 27 -5.495 6.208 -2.552 1.00 0.00 C ATOM 411 NZ LYS A 27 -6.744 6.006 -3.319 1.00 0.00 N ATOM 0 H LYS A 27 0.650 3.685 -2.323 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.210 2.608 -2.546 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.001 3.485 -1.548 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.697 4.487 -0.941 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.360 6.020 -1.227 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.475 6.200 -2.728 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.181 5.313 -4.015 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.709 4.207 -2.763 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.707 6.098 -1.488 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.144 7.229 -2.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.317 6.873 -3.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.512 5.784 -4.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.282 5.218 -2.905 1.00 0.00 H new ATOM 425 N MET A 28 -2.805 2.414 -4.365 1.00 0.00 N ATOM 426 CA MET A 28 -3.448 1.914 -5.572 1.00 0.00 C ATOM 427 C MET A 28 -4.943 2.201 -5.445 1.00 0.00 C ATOM 428 O MET A 28 -5.340 3.289 -5.034 1.00 0.00 O ATOM 429 CB MET A 28 -3.098 0.418 -5.786 1.00 0.00 C ATOM 430 CG MET A 28 -1.702 0.293 -6.365 1.00 0.00 C ATOM 431 SD MET A 28 -1.642 0.757 -8.105 1.00 0.00 S ATOM 432 CE MET A 28 0.138 0.653 -8.290 1.00 0.00 C ATOM 0 H MET A 28 -3.155 1.944 -3.530 1.00 0.00 H new ATOM 0 HA MET A 28 -3.087 2.416 -6.469 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.158 -0.118 -4.839 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.823 -0.042 -6.458 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.018 0.925 -5.799 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.355 -0.734 -6.253 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.402 0.765 -9.342 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.611 1.446 -7.711 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.485 -0.316 -7.930 1.00 0.00 H new ATOM 442 N ASP A 29 -5.784 1.213 -5.707 1.00 0.00 N ATOM 443 CA ASP A 29 -7.223 1.138 -5.488 1.00 0.00 C ATOM 444 C ASP A 29 -7.594 1.107 -3.989 1.00 0.00 C ATOM 445 O ASP A 29 -8.568 0.470 -3.577 1.00 0.00 O ATOM 446 CB ASP A 29 -7.690 -0.121 -6.209 1.00 0.00 C ATOM 447 CG ASP A 29 -9.132 0.002 -6.667 1.00 0.00 C ATOM 448 OD1 ASP A 29 -9.374 0.794 -7.607 1.00 0.00 O ATOM 449 OD2 ASP A 29 -9.969 -0.829 -6.257 1.00 0.00 O ATOM 0 H ASP A 29 -5.438 0.349 -6.124 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.717 2.028 -5.877 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.048 -0.307 -7.070 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.590 -0.980 -5.545 1.00 0.00 H new ATOM 454 N CYS A 30 -6.735 1.673 -3.135 1.00 0.00 N ATOM 455 CA CYS A 30 -6.899 1.701 -1.690 1.00 0.00 C ATOM 456 C CYS A 30 -7.885 2.794 -1.306 1.00 0.00 C ATOM 457 O CYS A 30 -8.128 3.731 -2.076 1.00 0.00 O ATOM 458 CB CYS A 30 -5.580 2.015 -0.971 1.00 0.00 C ATOM 459 SG CYS A 30 -4.139 1.115 -1.553 1.00 0.00 S ATOM 0 H CYS A 30 -5.882 2.137 -3.447 1.00 0.00 H new ATOM 0 HA CYS A 30 -7.253 0.714 -1.392 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.381 3.082 -1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -5.709 1.809 0.091 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.519 0.012 -2.127 1.00 0.00 H new ATOM 464 N ARG A 31 -8.294 2.746 -0.038 1.00 0.00 N ATOM 465 CA ARG A 31 -8.855 3.863 0.702 1.00 0.00 C ATOM 466 C ARG A 31 -7.970 5.092 0.540 1.00 0.00 C ATOM 467 O ARG A 31 -6.782 4.970 0.238 1.00 0.00 O ATOM 468 CB ARG A 31 -8.975 3.503 2.186 1.00 0.00 C ATOM 469 CG ARG A 31 -9.469 2.062 2.429 1.00 0.00 C ATOM 470 CD ARG A 31 -10.133 1.851 3.786 1.00 0.00 C ATOM 471 NE ARG A 31 -11.265 2.775 3.971 1.00 0.00 N ATOM 472 CZ ARG A 31 -11.520 3.462 5.086 1.00 0.00 C ATOM 473 NH1 ARG A 31 -10.864 3.191 6.206 1.00 0.00 N ATOM 474 NH2 ARG A 31 -12.427 4.426 5.086 1.00 0.00 N ATOM 0 H ARG A 31 -8.239 1.893 0.518 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.847 4.083 0.308 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.003 3.631 2.663 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.661 4.200 2.667 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.177 1.795 1.645 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.623 1.380 2.340 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.482 0.822 3.867 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.402 2.003 4.580 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.904 2.899 3.186 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.159 2.453 6.219 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.064 3.720 7.055 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.936 4.647 4.230 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.617 4.947 5.942 1.00 0.00 H new ATOM 488 N TRP A 32 -8.499 6.276 0.814 1.00 0.00 N ATOM 489 CA TRP A 32 -7.671 7.471 0.793 1.00 0.00 C ATOM 490 C TRP A 32 -6.737 7.470 2.004 1.00 0.00 C ATOM 491 O TRP A 32 -5.584 7.876 1.877 1.00 0.00 O ATOM 492 CB TRP A 32 -8.583 8.696 0.687 1.00 0.00 C ATOM 493 CG TRP A 32 -7.954 10.047 0.731 1.00 0.00 C ATOM 494 CD1 TRP A 32 -7.101 10.517 -0.198 1.00 0.00 C ATOM 495 CD2 TRP A 32 -8.206 11.157 1.641 1.00 0.00 C ATOM 496 NE1 TRP A 32 -6.818 11.842 0.060 1.00 0.00 N ATOM 497 CE2 TRP A 32 -7.519 12.306 1.150 1.00 0.00 C ATOM 498 CE3 TRP A 32 -8.990 11.320 2.799 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -7.659 13.572 1.737 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -9.138 12.585 3.399 1.00 0.00 C ATOM 501 CH2 TRP A 32 -8.499 13.712 2.853 1.00 0.00 C ATOM 0 H TRP A 32 -9.479 6.433 1.049 1.00 0.00 H new ATOM 0 HA TRP A 32 -7.016 7.497 -0.078 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -9.139 8.618 -0.247 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -9.311 8.641 1.497 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -6.699 9.944 -1.020 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -6.170 12.408 -0.488 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -9.484 10.463 3.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -7.130 14.424 1.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -9.747 12.690 4.285 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -8.654 14.686 3.292 1.00 0.00 H new ATOM 512 N ARG A 33 -7.183 6.946 3.150 1.00 0.00 N ATOM 513 CA ARG A 33 -6.417 6.934 4.392 1.00 0.00 C ATOM 514 C ARG A 33 -5.500 5.714 4.539 1.00 0.00 C ATOM 515 O ARG A 33 -4.750 5.635 5.512 1.00 0.00 O ATOM 516 CB ARG A 33 -7.425 7.038 5.557 1.00 0.00 C ATOM 517 CG ARG A 33 -6.784 7.248 6.939 1.00 0.00 C ATOM 518 CD ARG A 33 -7.756 7.828 7.972 1.00 0.00 C ATOM 519 NE ARG A 33 -7.018 8.334 9.145 1.00 0.00 N ATOM 520 CZ ARG A 33 -7.331 9.412 9.875 1.00 0.00 C ATOM 521 NH1 ARG A 33 -8.463 10.080 9.672 1.00 0.00 N ATOM 522 NH2 ARG A 33 -6.503 9.847 10.814 1.00 0.00 N ATOM 0 H ARG A 33 -8.102 6.512 3.238 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.734 7.783 4.393 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.107 7.864 5.358 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.025 6.129 5.583 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.402 6.295 7.304 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.929 7.917 6.838 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.335 8.635 7.523 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.466 7.062 8.284 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.189 7.812 9.427 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.113 9.774 8.948 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.681 10.899 10.240 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.623 9.360 10.983 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.746 10.669 11.367 1.00 0.00 H new ATOM 536 N TRP A 34 -5.563 4.730 3.643 1.00 0.00 N ATOM 537 CA TRP A 34 -4.748 3.517 3.718 1.00 0.00 C ATOM 538 C TRP A 34 -3.985 3.389 2.406 1.00 0.00 C ATOM 539 O TRP A 34 -4.250 4.115 1.444 1.00 0.00 O ATOM 540 CB TRP A 34 -5.602 2.283 4.062 1.00 0.00 C ATOM 541 CG TRP A 34 -6.212 2.292 5.432 1.00 0.00 C ATOM 542 CD1 TRP A 34 -7.107 3.179 5.923 1.00 0.00 C ATOM 543 CD2 TRP A 34 -6.002 1.328 6.501 1.00 0.00 C ATOM 544 NE1 TRP A 34 -7.332 2.918 7.260 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.661 1.788 7.674 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.314 0.105 6.587 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.556 1.112 8.898 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -5.308 -0.649 7.775 1.00 0.00 C ATOM 549 CH2 TRP A 34 -5.904 -0.132 8.938 1.00 0.00 C ATOM 0 H TRP A 34 -6.187 4.752 2.837 1.00 0.00 H new ATOM 0 HA TRP A 34 -4.026 3.584 4.532 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.401 2.197 3.326 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.981 1.392 3.964 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.574 3.971 5.356 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.921 3.490 7.865 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.779 -0.263 5.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.971 1.542 9.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.845 -1.625 7.793 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -5.861 -0.690 9.862 1.00 0.00 H new ATOM 560 N LYS A 35 -3.011 2.489 2.358 1.00 0.00 N ATOM 561 CA LYS A 35 -2.125 2.340 1.219 1.00 0.00 C ATOM 562 C LYS A 35 -1.860 0.878 0.933 1.00 0.00 C ATOM 563 O LYS A 35 -2.358 -0.002 1.628 1.00 0.00 O ATOM 564 CB LYS A 35 -0.836 3.132 1.446 1.00 0.00 C ATOM 565 CG LYS A 35 -0.074 2.706 2.702 1.00 0.00 C ATOM 566 CD LYS A 35 1.235 3.475 2.664 1.00 0.00 C ATOM 567 CE LYS A 35 1.990 3.400 3.978 1.00 0.00 C ATOM 568 NZ LYS A 35 3.011 4.464 3.993 1.00 0.00 N ATOM 0 H LYS A 35 -2.815 1.837 3.118 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.609 2.751 0.333 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.187 3.012 0.578 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.078 4.192 1.519 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.641 2.941 3.603 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.103 1.630 2.708 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.862 3.080 1.865 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.033 4.519 2.424 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.304 3.522 4.816 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.460 2.423 4.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.177 4.772 4.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.898 4.100 3.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.679 5.271 3.427 1.00 0.00 H new ATOM 582 N CYS A 36 -1.075 0.615 -0.105 1.00 0.00 N ATOM 583 CA CYS A 36 -0.708 -0.723 -0.512 1.00 0.00 C ATOM 584 C CYS A 36 0.771 -0.755 -0.821 1.00 0.00 C ATOM 585 O CYS A 36 1.371 0.255 -1.186 1.00 0.00 O ATOM 586 CB CYS A 36 -1.530 -1.156 -1.717 1.00 0.00 C ATOM 587 SG CYS A 36 -3.000 -2.058 -1.219 1.00 0.00 S ATOM 0 H CYS A 36 -0.672 1.344 -0.694 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.917 -1.424 0.296 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.819 -0.279 -2.296 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.921 -1.782 -2.369 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.936 -1.884 -2.104 1.00 0.00 H new ATOM 592 N CYS A 37 1.333 -1.936 -0.612 1.00 0.00 N ATOM 593 CA CYS A 37 2.736 -2.140 -0.361 1.00 0.00 C ATOM 594 C CYS A 37 3.020 -3.618 -0.524 1.00 0.00 C ATOM 595 O CYS A 37 2.257 -4.392 0.054 1.00 0.00 O ATOM 596 CB CYS A 37 2.964 -1.864 1.110 1.00 0.00 C ATOM 597 SG CYS A 37 2.681 -0.174 1.714 1.00 0.00 S ATOM 0 H CYS A 37 0.798 -2.804 -0.614 1.00 0.00 H new ATOM 0 HA CYS A 37 3.343 -1.518 -1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.320 -2.534 1.679 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.993 -2.135 1.345 1.00 0.00 H new ATOM 0 HG CYS A 37 2.247 0.568 0.739 1.00 0.00 H new ATOM 602 N LYS A 38 4.071 -4.033 -1.236 1.00 0.00 N ATOM 603 CA LYS A 38 4.358 -5.466 -1.383 1.00 0.00 C ATOM 604 C LYS A 38 4.420 -6.150 -0.008 1.00 0.00 C ATOM 605 O LYS A 38 4.749 -5.487 0.985 1.00 0.00 O ATOM 606 CB LYS A 38 5.659 -5.702 -2.169 1.00 0.00 C ATOM 607 CG LYS A 38 5.471 -5.357 -3.649 1.00 0.00 C ATOM 608 CD LYS A 38 6.726 -5.612 -4.490 1.00 0.00 C ATOM 609 CE LYS A 38 6.339 -5.388 -5.952 1.00 0.00 C ATOM 610 NZ LYS A 38 7.465 -5.518 -6.891 1.00 0.00 N ATOM 0 H LYS A 38 4.727 -3.413 -1.712 1.00 0.00 H new ATOM 0 HA LYS A 38 3.543 -5.911 -1.954 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.459 -5.093 -1.748 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.965 -6.743 -2.070 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.646 -5.945 -4.051 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.188 -4.308 -3.738 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.530 -4.937 -4.197 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.091 -6.628 -4.339 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.564 -6.104 -6.227 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.905 -4.393 -6.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.129 -5.354 -7.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.197 -4.818 -6.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.866 -6.475 -6.821 1.00 0.00 H new