USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 484 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 34 SER OG : rot 63:sc= 1.1 USER MOD Set 1.2: A 47 GLN : amide:sc= 0 X(o=1.1,f=0.99) USER MOD Single : A 1 LYS N :NH3+ 175:sc= 1.18 (180deg=1.18) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.642 K(o=-0.64,f=-1.5!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.284 K(o=-0.28,f=-2.5!) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.485 F(o=-1.1,f=-0.49) USER MOD Single : A 21 LYS NZ :NH3+ -157:sc= -0.198 (180deg=-1.28) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.618 K(o=-0.62,f=-2.9!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 86:sc= 1.4 USER MOD Single : A 41 THR OG1 : rot -66:sc= 1.12 USER MOD Single : A 43 SER OG : rot 180:sc= -3.63! USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.0345 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.145 13.830 -1.807 1.00 0.00 N ATOM 2 CA LYS A 1 -3.822 13.326 -3.036 1.00 0.00 C ATOM 3 C LYS A 1 -2.806 12.649 -3.962 1.00 0.00 C ATOM 4 O LYS A 1 -2.398 13.205 -4.963 1.00 0.00 O ATOM 5 CB LYS A 1 -4.410 14.569 -3.703 1.00 0.00 C ATOM 6 CG LYS A 1 -5.841 14.788 -3.207 1.00 0.00 C ATOM 7 CD LYS A 1 -6.718 15.249 -4.371 1.00 0.00 C ATOM 8 CE LYS A 1 -6.665 14.210 -5.493 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.033 13.626 -5.541 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.827 14.360 -1.228 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.776 13.026 -1.259 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.359 14.456 -2.076 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.588 12.584 -2.810 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.797 15.441 -3.474 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.404 14.450 -4.786 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.236 13.865 -2.783 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.852 15.534 -2.412 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.746 15.384 -4.034 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.374 16.215 -4.739 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.398 14.670 -6.445 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.916 13.445 -5.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.076 12.904 -6.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.257 13.190 -4.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.724 14.376 -5.745 1.00 0.00 H new ATOM 25 N ILE A 2 -2.395 11.454 -3.634 1.00 0.00 N ATOM 26 CA ILE A 2 -1.407 10.743 -4.495 1.00 0.00 C ATOM 27 C ILE A 2 -1.861 9.304 -4.745 1.00 0.00 C ATOM 28 O ILE A 2 -2.688 8.768 -4.035 1.00 0.00 O ATOM 29 CB ILE A 2 -0.100 10.759 -3.701 1.00 0.00 C ATOM 30 CG1 ILE A 2 1.053 10.323 -4.607 1.00 0.00 C ATOM 31 CG2 ILE A 2 -0.204 9.796 -2.517 1.00 0.00 C ATOM 32 CD1 ILE A 2 2.339 10.220 -3.786 1.00 0.00 C ATOM 0 H ILE A 2 -2.700 10.940 -2.808 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.297 11.217 -5.470 1.00 0.00 H new ATOM 0 HB ILE A 2 0.084 11.768 -3.333 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.825 9.361 -5.066 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.183 11.040 -5.417 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.729 9.810 -1.954 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.024 10.104 -1.868 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.391 8.787 -2.884 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.160 9.909 -4.433 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.570 11.191 -3.348 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.205 9.486 -2.991 1.00 0.00 H new ATOM 44 N ASP A 3 -1.319 8.674 -5.749 1.00 0.00 N ATOM 45 CA ASP A 3 -1.711 7.267 -6.049 1.00 0.00 C ATOM 46 C ASP A 3 -0.457 6.397 -6.167 1.00 0.00 C ATOM 47 O ASP A 3 0.473 6.733 -6.873 1.00 0.00 O ATOM 48 CB ASP A 3 -2.448 7.331 -7.391 1.00 0.00 C ATOM 49 CG ASP A 3 -3.376 8.548 -7.413 1.00 0.00 C ATOM 50 OD1 ASP A 3 -3.910 8.880 -6.366 1.00 0.00 O ATOM 51 OD2 ASP A 3 -3.536 9.128 -8.474 1.00 0.00 O ATOM 0 H ASP A 3 -0.620 9.072 -6.376 1.00 0.00 H new ATOM 0 HA ASP A 3 -2.336 6.834 -5.268 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.730 7.395 -8.208 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.025 6.419 -7.544 1.00 0.00 H new ATOM 56 N GLY A 4 -0.417 5.289 -5.479 1.00 0.00 N ATOM 57 CA GLY A 4 0.793 4.417 -5.564 1.00 0.00 C ATOM 58 C GLY A 4 0.518 3.064 -4.906 1.00 0.00 C ATOM 59 O GLY A 4 -0.604 2.740 -4.570 1.00 0.00 O ATOM 0 H GLY A 4 -1.160 4.951 -4.868 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.073 4.272 -6.607 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.636 4.904 -5.073 1.00 0.00 H new ATOM 63 N TYR A 5 1.541 2.269 -4.724 1.00 0.00 N ATOM 64 CA TYR A 5 1.344 0.930 -4.093 1.00 0.00 C ATOM 65 C TYR A 5 1.909 0.920 -2.669 1.00 0.00 C ATOM 66 O TYR A 5 3.105 0.823 -2.475 1.00 0.00 O ATOM 67 CB TYR A 5 2.121 -0.051 -4.976 1.00 0.00 C ATOM 68 CG TYR A 5 1.868 0.251 -6.435 1.00 0.00 C ATOM 69 CD1 TYR A 5 2.566 1.286 -7.068 1.00 0.00 C ATOM 70 CD2 TYR A 5 0.939 -0.510 -7.155 1.00 0.00 C ATOM 71 CE1 TYR A 5 2.335 1.561 -8.422 1.00 0.00 C ATOM 72 CE2 TYR A 5 0.708 -0.234 -8.507 1.00 0.00 C ATOM 73 CZ TYR A 5 1.405 0.801 -9.140 1.00 0.00 C ATOM 74 OH TYR A 5 1.178 1.070 -10.476 1.00 0.00 O ATOM 0 H TYR A 5 2.502 2.489 -4.985 1.00 0.00 H new ATOM 0 HA TYR A 5 0.288 0.669 -4.020 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.187 0.021 -4.761 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.818 -1.074 -4.750 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.283 1.873 -6.512 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.401 -1.309 -6.667 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.874 2.359 -8.911 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.009 -0.820 -9.063 1.00 0.00 H new ATOM 0 HH TYR A 5 0.504 0.450 -10.825 1.00 0.00 H new ATOM 84 N PRO A 6 1.022 1.017 -1.719 1.00 0.00 N ATOM 85 CA PRO A 6 1.433 1.017 -0.295 1.00 0.00 C ATOM 86 C PRO A 6 1.855 -0.391 0.140 1.00 0.00 C ATOM 87 O PRO A 6 1.233 -1.374 -0.210 1.00 0.00 O ATOM 88 CB PRO A 6 0.172 1.463 0.439 1.00 0.00 C ATOM 89 CG PRO A 6 -0.959 1.093 -0.469 1.00 0.00 C ATOM 90 CD PRO A 6 -0.430 1.129 -1.880 1.00 0.00 C ATOM 0 HA PRO A 6 2.287 1.663 -0.093 1.00 0.00 H new ATOM 0 HB2 PRO A 6 0.081 0.966 1.405 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.187 2.535 0.633 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.338 0.100 -0.226 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.790 1.789 -0.352 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.830 0.309 -2.477 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.705 2.055 -2.386 1.00 0.00 H new ATOM 98 N VAL A 7 2.916 -0.494 0.895 1.00 0.00 N ATOM 99 CA VAL A 7 3.389 -1.831 1.347 1.00 0.00 C ATOM 100 C VAL A 7 3.399 -1.906 2.876 1.00 0.00 C ATOM 101 O VAL A 7 2.872 -1.046 3.554 1.00 0.00 O ATOM 102 CB VAL A 7 4.809 -1.939 0.795 1.00 0.00 C ATOM 103 CG1 VAL A 7 4.757 -2.011 -0.731 1.00 0.00 C ATOM 104 CG2 VAL A 7 5.610 -0.705 1.214 1.00 0.00 C ATOM 0 H VAL A 7 3.476 0.295 1.218 1.00 0.00 H new ATOM 0 HA VAL A 7 2.746 -2.640 1.000 1.00 0.00 H new ATOM 0 HB VAL A 7 5.285 -2.837 1.188 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.770 -2.088 -1.126 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.181 -2.885 -1.035 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.283 -1.111 -1.122 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.624 -0.779 0.822 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.132 0.191 0.818 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.645 -0.646 2.302 1.00 0.00 H new ATOM 114 N ASP A 8 3.995 -2.931 3.422 1.00 0.00 N ATOM 115 CA ASP A 8 4.040 -3.065 4.906 1.00 0.00 C ATOM 116 C ASP A 8 4.905 -1.957 5.513 1.00 0.00 C ATOM 117 O ASP A 8 5.014 -0.877 4.970 1.00 0.00 O ATOM 118 CB ASP A 8 4.668 -4.436 5.161 1.00 0.00 C ATOM 119 CG ASP A 8 6.075 -4.475 4.561 1.00 0.00 C ATOM 120 OD1 ASP A 8 6.180 -4.569 3.349 1.00 0.00 O ATOM 121 OD2 ASP A 8 7.024 -4.412 5.325 1.00 0.00 O ATOM 0 H ASP A 8 4.453 -3.681 2.905 1.00 0.00 H new ATOM 0 HA ASP A 8 3.052 -2.978 5.358 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.713 -4.633 6.232 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.051 -5.218 4.718 1.00 0.00 H new ATOM 126 N TYR A 9 5.521 -2.215 6.635 1.00 0.00 N ATOM 127 CA TYR A 9 6.375 -1.169 7.272 1.00 0.00 C ATOM 128 C TYR A 9 7.801 -1.230 6.712 1.00 0.00 C ATOM 129 O TYR A 9 8.464 -0.221 6.572 1.00 0.00 O ATOM 130 CB TYR A 9 6.366 -1.505 8.764 1.00 0.00 C ATOM 131 CG TYR A 9 5.728 -0.373 9.536 1.00 0.00 C ATOM 132 CD1 TYR A 9 4.338 -0.335 9.704 1.00 0.00 C ATOM 133 CD2 TYR A 9 6.527 0.633 10.089 1.00 0.00 C ATOM 134 CE1 TYR A 9 3.748 0.710 10.424 1.00 0.00 C ATOM 135 CE2 TYR A 9 5.937 1.680 10.808 1.00 0.00 C ATOM 136 CZ TYR A 9 4.548 1.718 10.977 1.00 0.00 C ATOM 137 OH TYR A 9 3.965 2.749 11.688 1.00 0.00 O ATOM 0 H TYR A 9 5.471 -3.101 7.137 1.00 0.00 H new ATOM 0 HA TYR A 9 6.006 -0.162 7.079 1.00 0.00 H new ATOM 0 HB2 TYR A 9 5.816 -2.430 8.935 1.00 0.00 H new ATOM 0 HB3 TYR A 9 7.384 -1.670 9.116 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.721 -1.112 9.278 1.00 0.00 H new ATOM 0 HD2 TYR A 9 7.599 0.602 9.962 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.676 0.739 10.553 1.00 0.00 H new ATOM 0 HE2 TYR A 9 6.554 2.458 11.232 1.00 0.00 H new ATOM 0 HH TYR A 9 4.661 3.363 12.004 1.00 0.00 H new ATOM 147 N TRP A 10 8.281 -2.402 6.386 1.00 0.00 N ATOM 148 CA TRP A 10 9.664 -2.511 5.834 1.00 0.00 C ATOM 149 C TRP A 10 9.658 -3.329 4.537 1.00 0.00 C ATOM 150 O TRP A 10 10.588 -4.052 4.244 1.00 0.00 O ATOM 151 CB TRP A 10 10.476 -3.233 6.911 1.00 0.00 C ATOM 152 CG TRP A 10 10.260 -2.569 8.231 1.00 0.00 C ATOM 153 CD1 TRP A 10 10.951 -1.500 8.687 1.00 0.00 C ATOM 154 CD2 TRP A 10 9.309 -2.917 9.274 1.00 0.00 C ATOM 155 NE1 TRP A 10 10.479 -1.167 9.944 1.00 0.00 N ATOM 156 CE2 TRP A 10 9.466 -2.012 10.349 1.00 0.00 C ATOM 157 CE3 TRP A 10 8.332 -3.919 9.388 1.00 0.00 C ATOM 158 CZ2 TRP A 10 8.681 -2.100 11.499 1.00 0.00 C ATOM 159 CZ3 TRP A 10 7.538 -4.012 10.544 1.00 0.00 C ATOM 160 CH2 TRP A 10 7.713 -3.103 11.597 1.00 0.00 C ATOM 0 H TRP A 10 7.778 -3.285 6.478 1.00 0.00 H new ATOM 0 HA TRP A 10 10.083 -1.533 5.595 1.00 0.00 H new ATOM 0 HB2 TRP A 10 10.177 -4.280 6.966 1.00 0.00 H new ATOM 0 HB3 TRP A 10 11.535 -3.217 6.654 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.742 -0.990 8.157 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.836 -0.392 10.503 1.00 0.00 H new ATOM 0 HE3 TRP A 10 8.190 -4.623 8.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 8.820 -1.398 12.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.790 -4.787 10.621 1.00 0.00 H new ATOM 0 HH2 TRP A 10 7.100 -3.178 12.483 1.00 0.00 H new ATOM 171 N ASN A 11 8.617 -3.220 3.758 1.00 0.00 N ATOM 172 CA ASN A 11 8.553 -3.991 2.482 1.00 0.00 C ATOM 173 C ASN A 11 8.699 -5.489 2.759 1.00 0.00 C ATOM 174 O ASN A 11 8.974 -6.271 1.870 1.00 0.00 O ATOM 175 CB ASN A 11 9.736 -3.486 1.653 1.00 0.00 C ATOM 176 CG ASN A 11 9.600 -1.979 1.429 1.00 0.00 C ATOM 177 OD1 ASN A 11 8.787 -1.541 0.639 1.00 0.00 O ATOM 178 ND2 ASN A 11 10.368 -1.161 2.095 1.00 0.00 N ATOM 0 H ASN A 11 7.807 -2.630 3.949 1.00 0.00 H new ATOM 0 HA ASN A 11 7.603 -3.853 1.966 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.672 -3.704 2.166 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.769 -4.005 0.695 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.286 -0.154 1.952 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.050 -1.528 2.758 1.00 0.00 H new ATOM 185 N CYS A 12 8.521 -5.895 3.984 1.00 0.00 N ATOM 186 CA CYS A 12 8.655 -7.344 4.315 1.00 0.00 C ATOM 187 C CYS A 12 7.289 -7.945 4.651 1.00 0.00 C ATOM 188 O CYS A 12 6.949 -9.027 4.214 1.00 0.00 O ATOM 189 CB CYS A 12 9.574 -7.386 5.535 1.00 0.00 C ATOM 190 SG CYS A 12 10.491 -8.947 5.545 1.00 0.00 S ATOM 0 H CYS A 12 8.289 -5.289 4.771 1.00 0.00 H new ATOM 0 HA CYS A 12 9.054 -7.921 3.481 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.267 -6.545 5.511 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.988 -7.290 6.449 1.00 0.00 H new ATOM 195 N LYS A 13 6.508 -7.255 5.430 1.00 0.00 N ATOM 196 CA LYS A 13 5.165 -7.784 5.803 1.00 0.00 C ATOM 197 C LYS A 13 4.229 -7.770 4.591 1.00 0.00 C ATOM 198 O LYS A 13 3.178 -7.160 4.612 1.00 0.00 O ATOM 199 CB LYS A 13 4.652 -6.835 6.886 1.00 0.00 C ATOM 200 CG LYS A 13 4.321 -7.629 8.150 1.00 0.00 C ATOM 201 CD LYS A 13 4.963 -6.947 9.360 1.00 0.00 C ATOM 202 CE LYS A 13 3.880 -6.595 10.384 1.00 0.00 C ATOM 203 NZ LYS A 13 4.488 -6.917 11.705 1.00 0.00 N ATOM 0 H LYS A 13 6.740 -6.345 5.827 1.00 0.00 H new ATOM 0 HA LYS A 13 5.213 -8.816 6.152 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.405 -6.078 7.107 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.765 -6.309 6.532 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.241 -7.689 8.283 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.688 -8.651 8.057 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.704 -7.606 9.811 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.488 -6.045 9.046 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.603 -5.543 10.322 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.972 -7.174 10.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.807 -6.703 12.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.735 -7.927 11.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.347 -6.346 11.840 1.00 0.00 H new ATOM 217 N ARG A 14 4.601 -8.442 3.539 1.00 0.00 N ATOM 218 CA ARG A 14 3.734 -8.476 2.326 1.00 0.00 C ATOM 219 C ARG A 14 3.500 -7.064 1.782 1.00 0.00 C ATOM 220 O ARG A 14 2.999 -6.196 2.468 1.00 0.00 O ATOM 221 CB ARG A 14 2.417 -9.091 2.800 1.00 0.00 C ATOM 222 CG ARG A 14 2.425 -10.594 2.517 1.00 0.00 C ATOM 223 CD ARG A 14 2.086 -11.357 3.799 1.00 0.00 C ATOM 224 NE ARG A 14 2.894 -12.607 3.725 1.00 0.00 N ATOM 225 CZ ARG A 14 4.197 -12.544 3.731 1.00 0.00 C ATOM 226 NH1 ARG A 14 4.795 -11.452 4.123 1.00 0.00 N ATOM 227 NH2 ARG A 14 4.901 -13.571 3.344 1.00 0.00 N ATOM 0 H ARG A 14 5.470 -8.971 3.465 1.00 0.00 H new ATOM 0 HA ARG A 14 4.190 -9.047 1.517 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.283 -8.912 3.867 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.578 -8.618 2.289 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.701 -10.832 1.738 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.404 -10.900 2.147 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.340 -10.774 4.685 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.020 -11.578 3.857 1.00 0.00 H new ATOM 0 HE ARG A 14 2.428 -13.513 3.670 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.244 -10.649 4.424 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.814 -11.402 4.128 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.433 -14.424 3.037 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.920 -13.522 3.349 1.00 0.00 H new ATOM 241 N ILE A 15 3.848 -6.840 0.544 1.00 0.00 N ATOM 242 CA ILE A 15 3.642 -5.497 -0.072 1.00 0.00 C ATOM 243 C ILE A 15 2.170 -5.348 -0.489 1.00 0.00 C ATOM 244 O ILE A 15 1.697 -4.268 -0.797 1.00 0.00 O ATOM 245 CB ILE A 15 4.571 -5.503 -1.287 1.00 0.00 C ATOM 246 CG1 ILE A 15 5.986 -5.115 -0.847 1.00 0.00 C ATOM 247 CG2 ILE A 15 4.072 -4.509 -2.332 1.00 0.00 C ATOM 248 CD1 ILE A 15 6.719 -6.355 -0.332 1.00 0.00 C ATOM 0 H ILE A 15 4.270 -7.535 -0.072 1.00 0.00 H new ATOM 0 HA ILE A 15 3.860 -4.667 0.599 1.00 0.00 H new ATOM 0 HB ILE A 15 4.583 -6.502 -1.723 1.00 0.00 H new ATOM 0 HG12 ILE A 15 6.531 -4.679 -1.684 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.940 -4.356 -0.066 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.740 -4.520 -3.193 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.067 -4.788 -2.649 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.052 -3.508 -1.902 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.726 -6.079 -0.019 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.177 -6.772 0.517 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.777 -7.099 -1.126 1.00 0.00 H new ATOM 260 N CYS A 16 1.446 -6.435 -0.492 1.00 0.00 N ATOM 261 CA CYS A 16 0.004 -6.388 -0.868 1.00 0.00 C ATOM 262 C CYS A 16 -0.766 -7.437 -0.054 1.00 0.00 C ATOM 263 O CYS A 16 -0.190 -8.385 0.442 1.00 0.00 O ATOM 264 CB CYS A 16 -0.034 -6.727 -2.357 1.00 0.00 C ATOM 265 SG CYS A 16 -1.410 -5.849 -3.138 1.00 0.00 S ATOM 0 H CYS A 16 1.796 -7.362 -0.248 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.452 -5.418 -0.669 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.907 -6.445 -2.830 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.150 -7.802 -2.494 1.00 0.00 H new ATOM 270 N TRP A 17 -2.053 -7.279 0.100 1.00 0.00 N ATOM 271 CA TRP A 17 -2.834 -8.275 0.896 1.00 0.00 C ATOM 272 C TRP A 17 -3.653 -9.190 -0.021 1.00 0.00 C ATOM 273 O TRP A 17 -3.832 -8.919 -1.189 1.00 0.00 O ATOM 274 CB TRP A 17 -3.757 -7.440 1.783 1.00 0.00 C ATOM 275 CG TRP A 17 -3.494 -7.764 3.217 1.00 0.00 C ATOM 276 CD1 TRP A 17 -3.395 -9.014 3.726 1.00 0.00 C ATOM 277 CD2 TRP A 17 -3.293 -6.850 4.336 1.00 0.00 C ATOM 278 NE1 TRP A 17 -3.148 -8.926 5.085 1.00 0.00 N ATOM 279 CE2 TRP A 17 -3.076 -7.614 5.508 1.00 0.00 C ATOM 280 CE3 TRP A 17 -3.278 -5.449 4.446 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -2.854 -7.008 6.744 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -3.054 -4.835 5.690 1.00 0.00 C ATOM 283 CH2 TRP A 17 -2.842 -5.614 6.836 1.00 0.00 C ATOM 0 H TRP A 17 -2.597 -6.508 -0.288 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.182 -8.926 1.478 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.590 -6.378 1.602 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.799 -7.645 1.538 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -3.493 -9.931 3.163 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -3.033 -9.732 5.699 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.440 -4.840 3.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -2.692 -7.612 7.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.045 -3.758 5.764 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.670 -5.137 7.789 1.00 0.00 H new ATOM 294 N TYR A 18 -4.154 -10.275 0.503 1.00 0.00 N ATOM 295 CA TYR A 18 -4.961 -11.209 -0.334 1.00 0.00 C ATOM 296 C TYR A 18 -6.398 -10.699 -0.462 1.00 0.00 C ATOM 297 O TYR A 18 -7.053 -10.901 -1.465 1.00 0.00 O ATOM 298 CB TYR A 18 -4.932 -12.538 0.423 1.00 0.00 C ATOM 299 CG TYR A 18 -4.787 -13.677 -0.557 1.00 0.00 C ATOM 300 CD1 TYR A 18 -5.522 -13.677 -1.748 1.00 0.00 C ATOM 301 CD2 TYR A 18 -3.917 -14.736 -0.271 1.00 0.00 C ATOM 302 CE1 TYR A 18 -5.386 -14.737 -2.653 1.00 0.00 C ATOM 303 CE2 TYR A 18 -3.781 -15.795 -1.175 1.00 0.00 C ATOM 304 CZ TYR A 18 -4.515 -15.796 -2.367 1.00 0.00 C ATOM 305 OH TYR A 18 -4.381 -16.840 -3.260 1.00 0.00 O ATOM 0 H TYR A 18 -4.039 -10.556 1.477 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.567 -11.303 -1.346 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.103 -12.547 1.131 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.847 -12.658 1.002 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -6.193 -12.860 -1.969 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.350 -14.735 0.648 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.953 -14.738 -3.572 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.110 -16.612 -0.953 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.737 -17.490 -2.909 1.00 0.00 H new ATOM 315 N ASN A 19 -6.893 -10.043 0.549 1.00 0.00 N ATOM 316 CA ASN A 19 -8.288 -9.522 0.492 1.00 0.00 C ATOM 317 C ASN A 19 -8.291 -8.056 0.056 1.00 0.00 C ATOM 318 O ASN A 19 -7.803 -7.189 0.755 1.00 0.00 O ATOM 319 CB ASN A 19 -8.819 -9.658 1.919 1.00 0.00 C ATOM 320 CG ASN A 19 -9.995 -10.636 1.936 1.00 0.00 C ATOM 321 OD1 ASN A 19 -10.179 -11.399 1.008 1.00 0.00 O ATOM 322 ND2 ASN A 19 -10.805 -10.645 2.958 1.00 0.00 N ATOM 0 H ASN A 19 -6.391 -9.844 1.415 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.902 -10.066 -0.226 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.028 -10.012 2.580 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.136 -8.685 2.294 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.593 -11.292 2.979 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.651 -10.005 3.737 1.00 0.00 H new ATOM 329 N ASN A 20 -8.837 -7.774 -1.094 1.00 0.00 N ATOM 330 CA ASN A 20 -8.873 -6.365 -1.579 1.00 0.00 C ATOM 331 C ASN A 20 -9.356 -5.431 -0.466 1.00 0.00 C ATOM 332 O ASN A 20 -9.012 -4.266 -0.428 1.00 0.00 O ATOM 333 CB ASN A 20 -9.868 -6.373 -2.740 1.00 0.00 C ATOM 334 CG ASN A 20 -9.106 -6.405 -4.064 1.00 0.00 C ATOM 335 OD1 ASN A 20 -9.519 -5.671 -5.061 1.00 0.00 O flip ATOM 336 ND2 ASN A 20 -8.122 -7.106 -4.195 1.00 0.00 N flip ATOM 0 H ASN A 20 -9.261 -8.459 -1.720 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.889 -6.009 -1.885 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.524 -7.240 -2.665 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -10.503 -5.488 -2.695 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -7.798 -7.680 -3.417 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -7.620 -7.120 -5.083 1.00 0.00 H new ATOM 343 N LYS A 21 -10.152 -5.930 0.439 1.00 0.00 N ATOM 344 CA LYS A 21 -10.655 -5.066 1.545 1.00 0.00 C ATOM 345 C LYS A 21 -9.557 -4.843 2.589 1.00 0.00 C ATOM 346 O LYS A 21 -9.476 -3.798 3.203 1.00 0.00 O ATOM 347 CB LYS A 21 -11.826 -5.838 2.154 1.00 0.00 C ATOM 348 CG LYS A 21 -12.227 -5.193 3.481 1.00 0.00 C ATOM 349 CD LYS A 21 -13.701 -5.489 3.770 1.00 0.00 C ATOM 350 CE LYS A 21 -14.171 -4.640 4.953 1.00 0.00 C ATOM 351 NZ LYS A 21 -13.169 -4.890 6.026 1.00 0.00 N ATOM 0 H LYS A 21 -10.476 -6.897 0.461 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.958 -4.081 1.190 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.672 -5.838 1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.545 -6.879 2.314 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.603 -5.578 4.288 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.063 -4.116 3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.306 -5.271 2.890 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.833 -6.548 3.994 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.212 -3.583 4.689 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.172 -4.928 5.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.594 -4.684 6.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.870 -5.886 5.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.343 -4.275 5.880 1.00 0.00 H new ATOM 365 N TYR A 22 -8.710 -5.815 2.794 1.00 0.00 N ATOM 366 CA TYR A 22 -7.618 -5.653 3.799 1.00 0.00 C ATOM 367 C TYR A 22 -6.796 -4.399 3.486 1.00 0.00 C ATOM 368 O TYR A 22 -6.430 -3.649 4.370 1.00 0.00 O ATOM 369 CB TYR A 22 -6.760 -6.911 3.659 1.00 0.00 C ATOM 370 CG TYR A 22 -6.845 -7.724 4.930 1.00 0.00 C ATOM 371 CD1 TYR A 22 -5.974 -7.454 5.992 1.00 0.00 C ATOM 372 CD2 TYR A 22 -7.794 -8.748 5.046 1.00 0.00 C ATOM 373 CE1 TYR A 22 -6.052 -8.207 7.170 1.00 0.00 C ATOM 374 CE2 TYR A 22 -7.872 -9.500 6.223 1.00 0.00 C ATOM 375 CZ TYR A 22 -7.001 -9.230 7.285 1.00 0.00 C ATOM 376 OH TYR A 22 -7.077 -9.972 8.446 1.00 0.00 O ATOM 0 H TYR A 22 -8.726 -6.713 2.311 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.001 -5.535 4.813 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.102 -7.505 2.811 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.724 -6.637 3.459 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.242 -6.665 5.903 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.466 -8.957 4.226 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.380 -7.999 7.990 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -8.604 -10.289 6.312 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.789 -10.640 8.361 1.00 0.00 H new ATOM 386 N CYS A 23 -6.501 -4.166 2.235 1.00 0.00 N ATOM 387 CA CYS A 23 -5.703 -2.960 1.870 1.00 0.00 C ATOM 388 C CYS A 23 -6.593 -1.712 1.880 1.00 0.00 C ATOM 389 O CYS A 23 -6.287 -0.729 2.519 1.00 0.00 O ATOM 390 CB CYS A 23 -5.185 -3.240 0.457 1.00 0.00 C ATOM 391 SG CYS A 23 -3.400 -2.938 0.392 1.00 0.00 S ATOM 0 H CYS A 23 -6.778 -4.758 1.451 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.890 -2.775 2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.400 -4.272 0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.698 -2.602 -0.262 1.00 0.00 H new ATOM 396 N ASN A 24 -7.692 -1.747 1.176 1.00 0.00 N ATOM 397 CA ASN A 24 -8.601 -0.562 1.146 1.00 0.00 C ATOM 398 C ASN A 24 -8.863 -0.052 2.568 1.00 0.00 C ATOM 399 O ASN A 24 -8.893 1.137 2.816 1.00 0.00 O ATOM 400 CB ASN A 24 -9.899 -1.076 0.520 1.00 0.00 C ATOM 401 CG ASN A 24 -10.692 0.100 -0.057 1.00 0.00 C ATOM 402 OD1 ASN A 24 -10.216 1.218 -0.074 1.00 0.00 O ATOM 403 ND2 ASN A 24 -11.890 -0.108 -0.533 1.00 0.00 N ATOM 0 H ASN A 24 -8.001 -2.544 0.620 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.173 0.268 0.585 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.675 -1.797 -0.266 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.495 -1.597 1.270 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.427 0.668 -0.920 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.289 -1.047 -0.518 1.00 0.00 H new ATOM 410 N ASP A 25 -9.060 -0.944 3.501 1.00 0.00 N ATOM 411 CA ASP A 25 -9.326 -0.511 4.903 1.00 0.00 C ATOM 412 C ASP A 25 -8.184 0.368 5.420 1.00 0.00 C ATOM 413 O ASP A 25 -8.401 1.459 5.912 1.00 0.00 O ATOM 414 CB ASP A 25 -9.409 -1.810 5.705 1.00 0.00 C ATOM 415 CG ASP A 25 -9.408 -1.487 7.199 1.00 0.00 C ATOM 416 OD1 ASP A 25 -10.323 -0.810 7.638 1.00 0.00 O ATOM 417 OD2 ASP A 25 -8.493 -1.921 7.880 1.00 0.00 O ATOM 0 H ASP A 25 -9.048 -1.953 3.353 1.00 0.00 H new ATOM 0 HA ASP A 25 -10.237 0.082 4.985 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -10.315 -2.356 5.441 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.565 -2.455 5.461 1.00 0.00 H new ATOM 422 N LEU A 26 -6.970 -0.097 5.319 1.00 0.00 N ATOM 423 CA LEU A 26 -5.819 0.711 5.810 1.00 0.00 C ATOM 424 C LEU A 26 -5.575 1.909 4.888 1.00 0.00 C ATOM 425 O LEU A 26 -5.187 2.974 5.329 1.00 0.00 O ATOM 426 CB LEU A 26 -4.628 -0.247 5.779 1.00 0.00 C ATOM 427 CG LEU A 26 -4.441 -0.863 7.166 1.00 0.00 C ATOM 428 CD1 LEU A 26 -4.916 -2.318 7.150 1.00 0.00 C ATOM 429 CD2 LEU A 26 -2.960 -0.814 7.553 1.00 0.00 C ATOM 0 H LEU A 26 -6.725 -1.002 4.917 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.992 1.116 6.807 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.795 -1.030 5.040 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.725 0.286 5.480 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.025 -0.299 7.893 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.782 -2.755 8.139 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.971 -2.353 6.877 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.334 -2.883 6.422 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.828 -1.253 8.542 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.375 -1.376 6.825 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.622 0.222 7.568 1.00 0.00 H new ATOM 441 N CYS A 27 -5.803 1.751 3.615 1.00 0.00 N ATOM 442 CA CYS A 27 -5.584 2.886 2.675 1.00 0.00 C ATOM 443 C CYS A 27 -6.531 4.033 3.020 1.00 0.00 C ATOM 444 O CYS A 27 -6.135 5.180 3.086 1.00 0.00 O ATOM 445 CB CYS A 27 -5.898 2.325 1.289 1.00 0.00 C ATOM 446 SG CYS A 27 -4.431 1.480 0.643 1.00 0.00 S ATOM 0 H CYS A 27 -6.131 0.887 3.184 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.569 3.280 2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.737 1.631 1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.195 3.130 0.616 1.00 0.00 H new ATOM 451 N LYS A 28 -7.777 3.732 3.250 1.00 0.00 N ATOM 452 CA LYS A 28 -8.740 4.810 3.601 1.00 0.00 C ATOM 453 C LYS A 28 -8.251 5.539 4.852 1.00 0.00 C ATOM 454 O LYS A 28 -8.525 6.705 5.051 1.00 0.00 O ATOM 455 CB LYS A 28 -10.063 4.092 3.871 1.00 0.00 C ATOM 456 CG LYS A 28 -11.203 4.842 3.181 1.00 0.00 C ATOM 457 CD LYS A 28 -11.904 3.907 2.194 1.00 0.00 C ATOM 458 CE LYS A 28 -13.421 4.074 2.320 1.00 0.00 C ATOM 459 NZ LYS A 28 -13.751 5.235 1.449 1.00 0.00 N ATOM 0 H LYS A 28 -8.169 2.791 3.210 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.846 5.555 2.812 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.014 3.067 3.504 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -10.247 4.038 4.944 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.915 5.206 3.922 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.814 5.715 2.658 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.586 4.132 1.176 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.624 2.873 2.395 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.946 3.175 1.996 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.714 4.259 3.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.775 5.413 1.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.242 6.077 1.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.467 5.027 0.470 1.00 0.00 H new ATOM 473 N GLY A 29 -7.514 4.861 5.690 1.00 0.00 N ATOM 474 CA GLY A 29 -6.992 5.520 6.919 1.00 0.00 C ATOM 475 C GLY A 29 -6.112 6.694 6.498 1.00 0.00 C ATOM 476 O GLY A 29 -6.122 7.746 7.108 1.00 0.00 O ATOM 0 H GLY A 29 -7.252 3.882 5.576 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.816 5.868 7.542 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.418 4.811 7.516 1.00 0.00 H new ATOM 480 N LEU A 30 -5.364 6.524 5.444 1.00 0.00 N ATOM 481 CA LEU A 30 -4.493 7.630 4.959 1.00 0.00 C ATOM 482 C LEU A 30 -5.265 8.475 3.944 1.00 0.00 C ATOM 483 O LEU A 30 -4.692 9.179 3.138 1.00 0.00 O ATOM 484 CB LEU A 30 -3.303 6.938 4.296 1.00 0.00 C ATOM 485 CG LEU A 30 -2.562 6.105 5.340 1.00 0.00 C ATOM 486 CD1 LEU A 30 -1.782 4.989 4.643 1.00 0.00 C ATOM 487 CD2 LEU A 30 -1.593 7.002 6.111 1.00 0.00 C ATOM 0 H LEU A 30 -5.318 5.665 4.896 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.171 8.297 5.759 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.645 6.301 3.481 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.632 7.679 3.861 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.280 5.666 6.033 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.253 4.395 5.388 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.473 4.350 4.093 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.063 5.426 3.950 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.063 6.409 6.857 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.874 7.441 5.419 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.150 7.796 6.608 1.00 0.00 H new ATOM 499 N LYS A 31 -6.571 8.401 3.988 1.00 0.00 N ATOM 500 CA LYS A 31 -7.417 9.188 3.042 1.00 0.00 C ATOM 501 C LYS A 31 -7.375 8.576 1.640 1.00 0.00 C ATOM 502 O LYS A 31 -7.810 9.183 0.681 1.00 0.00 O ATOM 503 CB LYS A 31 -6.819 10.598 3.033 1.00 0.00 C ATOM 504 CG LYS A 31 -7.916 11.616 2.717 1.00 0.00 C ATOM 505 CD LYS A 31 -8.041 12.608 3.875 1.00 0.00 C ATOM 506 CE LYS A 31 -6.709 13.338 4.068 1.00 0.00 C ATOM 507 NZ LYS A 31 -7.067 14.784 4.098 1.00 0.00 N ATOM 0 H LYS A 31 -7.092 7.822 4.647 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.463 9.195 3.349 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.370 10.820 4.001 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.024 10.662 2.290 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.680 12.146 1.794 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.866 11.105 2.558 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.835 13.326 3.669 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -8.316 12.083 4.790 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.221 13.032 4.993 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.017 13.119 3.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.206 15.352 4.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.524 15.047 3.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.722 14.963 4.886 1.00 0.00 H new ATOM 521 N ALA A 32 -6.869 7.378 1.502 1.00 0.00 N ATOM 522 CA ALA A 32 -6.817 6.753 0.153 1.00 0.00 C ATOM 523 C ALA A 32 -8.131 6.014 -0.129 1.00 0.00 C ATOM 524 O ALA A 32 -8.255 4.829 0.110 1.00 0.00 O ATOM 525 CB ALA A 32 -5.641 5.779 0.219 1.00 0.00 C ATOM 0 H ALA A 32 -6.492 6.811 2.262 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.689 7.483 -0.647 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.533 5.274 -0.741 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.727 6.327 0.445 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.824 5.040 0.999 1.00 0.00 H new ATOM 531 N ASP A 33 -9.115 6.715 -0.624 1.00 0.00 N ATOM 532 CA ASP A 33 -10.433 6.073 -0.912 1.00 0.00 C ATOM 533 C ASP A 33 -10.256 4.784 -1.721 1.00 0.00 C ATOM 534 O ASP A 33 -10.172 3.703 -1.173 1.00 0.00 O ATOM 535 CB ASP A 33 -11.205 7.113 -1.725 1.00 0.00 C ATOM 536 CG ASP A 33 -11.849 8.129 -0.780 1.00 0.00 C ATOM 537 OD1 ASP A 33 -11.826 7.894 0.417 1.00 0.00 O ATOM 538 OD2 ASP A 33 -12.355 9.126 -1.269 1.00 0.00 O ATOM 0 H ASP A 33 -9.064 7.710 -0.843 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.953 5.790 0.003 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.533 7.620 -2.417 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -11.971 6.624 -2.326 1.00 0.00 H new ATOM 543 N SER A 34 -10.218 4.890 -3.023 1.00 0.00 N ATOM 544 CA SER A 34 -10.066 3.670 -3.872 1.00 0.00 C ATOM 545 C SER A 34 -8.749 2.954 -3.561 1.00 0.00 C ATOM 546 O SER A 34 -7.705 3.299 -4.080 1.00 0.00 O ATOM 547 CB SER A 34 -10.062 4.189 -5.310 1.00 0.00 C ATOM 548 OG SER A 34 -8.863 4.915 -5.544 1.00 0.00 O ATOM 0 H SER A 34 -10.286 5.769 -3.536 1.00 0.00 H new ATOM 0 HA SER A 34 -10.864 2.949 -3.695 1.00 0.00 H new ATOM 0 HB2 SER A 34 -10.139 3.357 -6.009 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.928 4.829 -5.480 1.00 0.00 H new ATOM 0 HG SER A 34 -8.093 4.316 -5.445 1.00 0.00 H new ATOM 554 N GLY A 35 -8.788 1.959 -2.718 1.00 0.00 N ATOM 555 CA GLY A 35 -7.539 1.227 -2.375 1.00 0.00 C ATOM 556 C GLY A 35 -7.779 -0.281 -2.471 1.00 0.00 C ATOM 557 O GLY A 35 -8.649 -0.824 -1.821 1.00 0.00 O ATOM 0 H GLY A 35 -9.631 1.622 -2.253 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.737 1.521 -3.052 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.218 1.490 -1.367 1.00 0.00 H new ATOM 561 N TYR A 36 -7.009 -0.964 -3.272 1.00 0.00 N ATOM 562 CA TYR A 36 -7.184 -2.439 -3.404 1.00 0.00 C ATOM 563 C TYR A 36 -5.819 -3.108 -3.585 1.00 0.00 C ATOM 564 O TYR A 36 -4.792 -2.464 -3.504 1.00 0.00 O ATOM 565 CB TYR A 36 -8.066 -2.636 -4.639 1.00 0.00 C ATOM 566 CG TYR A 36 -7.406 -2.025 -5.851 1.00 0.00 C ATOM 567 CD1 TYR A 36 -7.245 -0.636 -5.940 1.00 0.00 C ATOM 568 CD2 TYR A 36 -6.961 -2.849 -6.892 1.00 0.00 C ATOM 569 CE1 TYR A 36 -6.636 -0.075 -7.069 1.00 0.00 C ATOM 570 CE2 TYR A 36 -6.355 -2.286 -8.020 1.00 0.00 C ATOM 571 CZ TYR A 36 -6.192 -0.900 -8.108 1.00 0.00 C ATOM 572 OH TYR A 36 -5.593 -0.345 -9.222 1.00 0.00 O ATOM 0 H TYR A 36 -6.264 -0.564 -3.843 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.641 -2.886 -2.521 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.238 -3.699 -4.806 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.041 -2.177 -4.476 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -7.590 0.001 -5.139 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.086 -3.920 -6.824 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -6.509 0.995 -7.138 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -6.013 -2.922 -8.823 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.636 -0.223 -9.052 1.00 0.00 H new ATOM 582 N CYS A 37 -5.790 -4.391 -3.818 1.00 0.00 N ATOM 583 CA CYS A 37 -4.478 -5.082 -3.986 1.00 0.00 C ATOM 584 C CYS A 37 -4.420 -5.830 -5.320 1.00 0.00 C ATOM 585 O CYS A 37 -5.368 -6.476 -5.720 1.00 0.00 O ATOM 586 CB CYS A 37 -4.403 -6.072 -2.823 1.00 0.00 C ATOM 587 SG CYS A 37 -2.959 -7.139 -3.037 1.00 0.00 S ATOM 0 H CYS A 37 -6.612 -4.989 -3.899 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.647 -4.376 -3.988 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.335 -5.535 -1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.311 -6.674 -2.784 1.00 0.00 H new ATOM 592 N TRP A 38 -3.308 -5.760 -6.009 1.00 0.00 N ATOM 593 CA TRP A 38 -3.199 -6.487 -7.309 1.00 0.00 C ATOM 594 C TRP A 38 -2.701 -7.914 -7.061 1.00 0.00 C ATOM 595 O TRP A 38 -1.523 -8.147 -6.877 1.00 0.00 O ATOM 596 CB TRP A 38 -2.178 -5.697 -8.128 1.00 0.00 C ATOM 597 CG TRP A 38 -2.420 -5.924 -9.588 1.00 0.00 C ATOM 598 CD1 TRP A 38 -1.617 -6.640 -10.408 1.00 0.00 C ATOM 599 CD2 TRP A 38 -3.521 -5.444 -10.412 1.00 0.00 C ATOM 600 NE1 TRP A 38 -2.154 -6.626 -11.684 1.00 0.00 N ATOM 601 CE2 TRP A 38 -3.327 -5.903 -11.737 1.00 0.00 C ATOM 602 CE3 TRP A 38 -4.656 -4.663 -10.141 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -4.229 -5.596 -12.757 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -5.567 -4.351 -11.164 1.00 0.00 C ATOM 605 CH2 TRP A 38 -5.354 -4.816 -12.470 1.00 0.00 C ATOM 0 H TRP A 38 -2.479 -5.236 -5.730 1.00 0.00 H new ATOM 0 HA TRP A 38 -4.156 -6.562 -7.826 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.256 -4.635 -7.897 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -1.167 -6.007 -7.864 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -0.706 -7.141 -10.115 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -1.733 -7.094 -12.487 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -4.830 -4.300 -9.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -4.060 -5.958 -13.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -6.436 -3.750 -10.943 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -6.057 -4.572 -13.253 1.00 0.00 H new ATOM 616 N GLY A 39 -3.591 -8.870 -7.040 1.00 0.00 N ATOM 617 CA GLY A 39 -3.169 -10.279 -6.790 1.00 0.00 C ATOM 618 C GLY A 39 -2.372 -10.807 -7.984 1.00 0.00 C ATOM 619 O GLY A 39 -2.829 -11.657 -8.722 1.00 0.00 O ATOM 0 H GLY A 39 -4.592 -8.736 -7.185 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.562 -10.330 -5.886 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.045 -10.905 -6.622 1.00 0.00 H new ATOM 623 N TRP A 40 -1.180 -10.313 -8.175 1.00 0.00 N ATOM 624 CA TRP A 40 -0.345 -10.786 -9.314 1.00 0.00 C ATOM 625 C TRP A 40 1.123 -10.445 -9.052 1.00 0.00 C ATOM 626 O TRP A 40 1.954 -11.314 -8.879 1.00 0.00 O ATOM 627 CB TRP A 40 -0.878 -10.029 -10.533 1.00 0.00 C ATOM 628 CG TRP A 40 -0.028 -10.314 -11.726 1.00 0.00 C ATOM 629 CD1 TRP A 40 0.373 -9.390 -12.627 1.00 0.00 C ATOM 630 CD2 TRP A 40 0.526 -11.587 -12.169 1.00 0.00 C ATOM 631 NE1 TRP A 40 1.135 -10.013 -13.595 1.00 0.00 N ATOM 632 CE2 TRP A 40 1.260 -11.368 -13.358 1.00 0.00 C ATOM 633 CE3 TRP A 40 0.464 -12.898 -11.662 1.00 0.00 C ATOM 634 CZ2 TRP A 40 1.909 -12.410 -14.020 1.00 0.00 C ATOM 635 CZ3 TRP A 40 1.116 -13.950 -12.326 1.00 0.00 C ATOM 636 CH2 TRP A 40 1.837 -13.705 -13.502 1.00 0.00 C ATOM 0 H TRP A 40 -0.747 -9.599 -7.589 1.00 0.00 H new ATOM 0 HA TRP A 40 -0.398 -11.865 -9.460 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -1.908 -10.324 -10.732 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -0.887 -8.958 -10.330 1.00 0.00 H new ATOM 0 HD1 TRP A 40 0.136 -8.337 -12.595 1.00 0.00 H new ATOM 0 HE1 TRP A 40 1.555 -9.531 -14.390 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.089 -13.097 -10.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.463 -12.217 -14.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.061 -14.953 -11.928 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.337 -14.518 -14.008 1.00 0.00 H new ATOM 647 N THR A 41 1.438 -9.182 -9.008 1.00 0.00 N ATOM 648 CA THR A 41 2.846 -8.761 -8.743 1.00 0.00 C ATOM 649 C THR A 41 2.965 -7.240 -8.859 1.00 0.00 C ATOM 650 O THR A 41 3.959 -6.719 -9.326 1.00 0.00 O ATOM 651 CB THR A 41 3.690 -9.450 -9.818 1.00 0.00 C ATOM 652 OG1 THR A 41 5.003 -8.905 -9.807 1.00 0.00 O ATOM 653 CG2 THR A 41 3.058 -9.230 -11.192 1.00 0.00 C ATOM 0 H THR A 41 0.778 -8.416 -9.145 1.00 0.00 H new ATOM 0 HA THR A 41 3.175 -9.036 -7.741 1.00 0.00 H new ATOM 0 HB THR A 41 3.735 -10.519 -9.611 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.970 -7.966 -10.087 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.663 -9.722 -11.954 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.052 -9.649 -11.201 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.008 -8.162 -11.403 1.00 0.00 H new ATOM 661 N LEU A 42 1.955 -6.523 -8.442 1.00 0.00 N ATOM 662 CA LEU A 42 2.013 -5.036 -8.535 1.00 0.00 C ATOM 663 C LEU A 42 1.772 -4.401 -7.162 1.00 0.00 C ATOM 664 O LEU A 42 1.448 -3.234 -7.060 1.00 0.00 O ATOM 665 CB LEU A 42 0.895 -4.653 -9.505 1.00 0.00 C ATOM 666 CG LEU A 42 1.503 -4.047 -10.770 1.00 0.00 C ATOM 667 CD1 LEU A 42 0.432 -3.958 -11.859 1.00 0.00 C ATOM 668 CD2 LEU A 42 2.031 -2.644 -10.461 1.00 0.00 C ATOM 0 H LEU A 42 1.096 -6.901 -8.043 1.00 0.00 H new ATOM 0 HA LEU A 42 2.988 -4.687 -8.876 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.302 -5.532 -9.759 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.220 -3.938 -9.035 1.00 0.00 H new ATOM 0 HG LEU A 42 2.323 -4.677 -11.116 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.865 -3.526 -12.761 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.054 -4.956 -12.080 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.388 -3.328 -11.513 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.465 -2.212 -11.363 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.211 -2.015 -10.115 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.794 -2.705 -9.685 1.00 0.00 H new ATOM 680 N SER A 43 1.931 -5.154 -6.106 1.00 0.00 N ATOM 681 CA SER A 43 1.717 -4.580 -4.747 1.00 0.00 C ATOM 682 C SER A 43 0.317 -3.979 -4.627 1.00 0.00 C ATOM 683 O SER A 43 -0.487 -4.041 -5.542 1.00 0.00 O ATOM 684 CB SER A 43 2.776 -3.486 -4.614 1.00 0.00 C ATOM 685 OG SER A 43 2.544 -2.750 -3.420 1.00 0.00 O ATOM 0 H SER A 43 2.199 -6.138 -6.126 1.00 0.00 H new ATOM 0 HA SER A 43 1.800 -5.337 -3.967 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.772 -3.928 -4.594 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.739 -2.822 -5.477 1.00 0.00 H new ATOM 0 HG SER A 43 3.223 -2.049 -3.331 1.00 0.00 H new ATOM 691 N CYS A 44 0.016 -3.396 -3.497 1.00 0.00 N ATOM 692 CA CYS A 44 -1.329 -2.783 -3.315 1.00 0.00 C ATOM 693 C CYS A 44 -1.434 -1.527 -4.180 1.00 0.00 C ATOM 694 O CYS A 44 -0.469 -1.103 -4.782 1.00 0.00 O ATOM 695 CB CYS A 44 -1.405 -2.427 -1.828 1.00 0.00 C ATOM 696 SG CYS A 44 -3.115 -2.026 -1.388 1.00 0.00 S ATOM 0 H CYS A 44 0.642 -3.319 -2.695 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.141 -3.448 -3.608 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.050 -3.262 -1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.755 -1.579 -1.613 1.00 0.00 H new ATOM 701 N TYR A 45 -2.589 -0.927 -4.257 1.00 0.00 N ATOM 702 CA TYR A 45 -2.728 0.299 -5.092 1.00 0.00 C ATOM 703 C TYR A 45 -3.881 1.166 -4.584 1.00 0.00 C ATOM 704 O TYR A 45 -5.039 0.854 -4.776 1.00 0.00 O ATOM 705 CB TYR A 45 -3.023 -0.208 -6.505 1.00 0.00 C ATOM 706 CG TYR A 45 -2.735 0.883 -7.517 1.00 0.00 C ATOM 707 CD1 TYR A 45 -2.541 2.208 -7.097 1.00 0.00 C ATOM 708 CD2 TYR A 45 -2.662 0.567 -8.880 1.00 0.00 C ATOM 709 CE1 TYR A 45 -2.276 3.211 -8.037 1.00 0.00 C ATOM 710 CE2 TYR A 45 -2.398 1.572 -9.820 1.00 0.00 C ATOM 711 CZ TYR A 45 -2.205 2.892 -9.399 1.00 0.00 C ATOM 712 OH TYR A 45 -1.944 3.882 -10.326 1.00 0.00 O ATOM 0 H TYR A 45 -3.439 -1.230 -3.781 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.831 0.917 -5.059 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.413 -1.085 -6.720 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -4.065 -0.518 -6.579 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -2.596 2.454 -6.047 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -2.809 -0.452 -9.206 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.126 4.230 -7.712 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -2.343 1.327 -10.871 1.00 0.00 H new ATOM 0 HH TYR A 45 -1.927 3.492 -11.225 1.00 0.00 H new ATOM 722 N CYS A 46 -3.569 2.260 -3.946 1.00 0.00 N ATOM 723 CA CYS A 46 -4.641 3.159 -3.434 1.00 0.00 C ATOM 724 C CYS A 46 -4.399 4.585 -3.929 1.00 0.00 C ATOM 725 O CYS A 46 -3.284 5.068 -3.937 1.00 0.00 O ATOM 726 CB CYS A 46 -4.529 3.095 -1.910 1.00 0.00 C ATOM 727 SG CYS A 46 -4.738 1.387 -1.351 1.00 0.00 S ATOM 0 H CYS A 46 -2.616 2.571 -3.757 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.631 2.860 -3.777 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.559 3.475 -1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.287 3.732 -1.453 1.00 0.00 H new ATOM 732 N GLN A 47 -5.431 5.264 -4.345 1.00 0.00 N ATOM 733 CA GLN A 47 -5.249 6.659 -4.841 1.00 0.00 C ATOM 734 C GLN A 47 -6.006 7.639 -3.937 1.00 0.00 C ATOM 735 O GLN A 47 -7.167 7.445 -3.637 1.00 0.00 O ATOM 736 CB GLN A 47 -5.845 6.673 -6.254 1.00 0.00 C ATOM 737 CG GLN A 47 -5.525 5.359 -6.975 1.00 0.00 C ATOM 738 CD GLN A 47 -6.033 5.432 -8.416 1.00 0.00 C ATOM 739 OE1 GLN A 47 -5.379 5.988 -9.276 1.00 0.00 O ATOM 740 NE2 GLN A 47 -7.182 4.890 -8.719 1.00 0.00 N ATOM 0 H GLN A 47 -6.390 4.916 -4.364 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.201 6.958 -4.842 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.925 6.813 -6.200 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.442 7.514 -6.819 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.450 5.179 -6.966 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -5.993 4.523 -6.455 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -7.732 4.423 -7.998 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -7.530 4.934 -9.677 1.00 0.00 H new ATOM 749 N GLY A 48 -5.363 8.690 -3.505 1.00 0.00 N ATOM 750 CA GLY A 48 -6.055 9.676 -2.625 1.00 0.00 C ATOM 751 C GLY A 48 -5.355 9.733 -1.267 1.00 0.00 C ATOM 752 O GLY A 48 -5.940 10.107 -0.272 1.00 0.00 O ATOM 0 H GLY A 48 -4.391 8.909 -3.723 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -6.048 10.662 -3.091 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -7.099 9.392 -2.495 1.00 0.00 H new ATOM 756 N LEU A 49 -4.103 9.377 -1.217 1.00 0.00 N ATOM 757 CA LEU A 49 -3.370 9.424 0.088 1.00 0.00 C ATOM 758 C LEU A 49 -2.443 10.645 0.111 1.00 0.00 C ATOM 759 O LEU A 49 -2.306 11.330 -0.880 1.00 0.00 O ATOM 760 CB LEU A 49 -2.555 8.116 0.198 1.00 0.00 C ATOM 761 CG LEU A 49 -2.284 7.502 -1.181 1.00 0.00 C ATOM 762 CD1 LEU A 49 -1.143 6.488 -1.069 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.547 6.793 -1.680 1.00 0.00 C ATOM 0 H LEU A 49 -3.554 9.057 -2.015 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.058 9.511 0.929 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.608 8.318 0.700 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -3.097 7.400 0.816 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.007 8.289 -1.883 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.948 6.050 -2.048 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.244 6.990 -0.711 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.423 5.701 -0.369 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.356 6.356 -2.660 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.823 6.005 -0.979 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.362 7.513 -1.756 1.00 0.00 H new ATOM 775 N PRO A 50 -1.838 10.888 1.244 1.00 0.00 N ATOM 776 CA PRO A 50 -0.922 12.050 1.375 1.00 0.00 C ATOM 777 C PRO A 50 0.347 11.831 0.545 1.00 0.00 C ATOM 778 O PRO A 50 0.713 10.715 0.233 1.00 0.00 O ATOM 779 CB PRO A 50 -0.610 12.093 2.870 1.00 0.00 C ATOM 780 CG PRO A 50 -0.842 10.698 3.351 1.00 0.00 C ATOM 781 CD PRO A 50 -1.941 10.124 2.494 1.00 0.00 C ATOM 0 HA PRO A 50 -1.354 12.983 1.013 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.418 12.407 3.050 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.256 12.802 3.388 1.00 0.00 H new ATOM 0 HG2 PRO A 50 0.067 10.103 3.266 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.128 10.693 4.403 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.801 9.056 2.324 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.919 10.247 2.960 1.00 0.00 H new ATOM 789 N ASP A 51 1.016 12.891 0.178 1.00 0.00 N ATOM 790 CA ASP A 51 2.257 12.747 -0.639 1.00 0.00 C ATOM 791 C ASP A 51 3.287 11.899 0.109 1.00 0.00 C ATOM 792 O ASP A 51 4.184 11.331 -0.480 1.00 0.00 O ATOM 793 CB ASP A 51 2.775 14.173 -0.831 1.00 0.00 C ATOM 794 CG ASP A 51 4.185 14.127 -1.422 1.00 0.00 C ATOM 795 OD1 ASP A 51 4.467 13.194 -2.155 1.00 0.00 O ATOM 796 OD2 ASP A 51 4.959 15.024 -1.131 1.00 0.00 O ATOM 0 H ASP A 51 0.757 13.850 0.408 1.00 0.00 H new ATOM 0 HA ASP A 51 2.068 12.251 -1.591 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.109 14.727 -1.493 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.786 14.699 0.124 1.00 0.00 H new ATOM 801 N ASN A 52 3.162 11.810 1.403 1.00 0.00 N ATOM 802 CA ASN A 52 4.132 10.998 2.190 1.00 0.00 C ATOM 803 C ASN A 52 3.628 9.558 2.316 1.00 0.00 C ATOM 804 O ASN A 52 4.118 8.786 3.118 1.00 0.00 O ATOM 805 CB ASN A 52 4.184 11.670 3.561 1.00 0.00 C ATOM 806 CG ASN A 52 5.572 11.477 4.173 1.00 0.00 C ATOM 807 OD1 ASN A 52 6.494 12.206 3.862 1.00 0.00 O ATOM 808 ND2 ASN A 52 5.762 10.518 5.037 1.00 0.00 N ATOM 0 H ASN A 52 2.431 12.264 1.950 1.00 0.00 H new ATOM 0 HA ASN A 52 5.115 10.952 1.721 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.962 12.733 3.465 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.424 11.243 4.216 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.684 10.380 5.451 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.989 9.906 5.298 1.00 0.00 H new ATOM 815 N ALA A 53 2.652 9.191 1.531 1.00 0.00 N ATOM 816 CA ALA A 53 2.115 7.802 1.606 1.00 0.00 C ATOM 817 C ALA A 53 3.234 6.789 1.347 1.00 0.00 C ATOM 818 O ALA A 53 3.915 6.848 0.343 1.00 0.00 O ATOM 819 CB ALA A 53 1.054 7.724 0.506 1.00 0.00 C ATOM 0 H ALA A 53 2.203 9.793 0.841 1.00 0.00 H new ATOM 0 HA ALA A 53 1.699 7.573 2.587 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.611 6.728 0.498 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.278 8.465 0.696 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.517 7.923 -0.461 1.00 0.00 H new ATOM 825 N ARG A 54 3.432 5.859 2.243 1.00 0.00 N ATOM 826 CA ARG A 54 4.509 4.848 2.039 1.00 0.00 C ATOM 827 C ARG A 54 4.190 3.984 0.815 1.00 0.00 C ATOM 828 O ARG A 54 3.054 3.626 0.575 1.00 0.00 O ATOM 829 CB ARG A 54 4.511 4.002 3.312 1.00 0.00 C ATOM 830 CG ARG A 54 5.914 4.000 3.921 1.00 0.00 C ATOM 831 CD ARG A 54 6.325 2.564 4.249 1.00 0.00 C ATOM 832 NE ARG A 54 5.494 2.189 5.427 1.00 0.00 N ATOM 833 CZ ARG A 54 4.203 2.049 5.298 1.00 0.00 C ATOM 834 NH1 ARG A 54 3.721 1.124 4.513 1.00 0.00 N ATOM 835 NH2 ARG A 54 3.393 2.835 5.953 1.00 0.00 N ATOM 0 H ARG A 54 2.896 5.756 3.105 1.00 0.00 H new ATOM 0 HA ARG A 54 5.481 5.308 1.861 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.793 4.402 4.028 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.200 2.982 3.084 1.00 0.00 H new ATOM 0 HG2 ARG A 54 6.625 4.443 3.224 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.931 4.610 4.824 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.140 1.898 3.406 1.00 0.00 H new ATOM 0 HD3 ARG A 54 7.389 2.500 4.479 1.00 0.00 H new ATOM 0 HE ARG A 54 5.934 2.042 6.335 1.00 0.00 H new ATOM 0 HH11 ARG A 54 4.354 0.510 4.000 1.00 0.00 H new ATOM 0 HH12 ARG A 54 2.712 1.015 4.413 1.00 0.00 H new ATOM 0 HH21 ARG A 54 3.769 3.559 6.566 1.00 0.00 H new ATOM 0 HH22 ARG A 54 2.384 2.726 5.852 1.00 0.00 H new ATOM 849 N ILE A 55 5.182 3.656 0.032 1.00 0.00 N ATOM 850 CA ILE A 55 4.934 2.829 -1.185 1.00 0.00 C ATOM 851 C ILE A 55 6.067 1.816 -1.383 1.00 0.00 C ATOM 852 O ILE A 55 7.048 1.817 -0.668 1.00 0.00 O ATOM 853 CB ILE A 55 4.925 3.832 -2.337 1.00 0.00 C ATOM 854 CG1 ILE A 55 3.875 4.913 -2.074 1.00 0.00 C ATOM 855 CG2 ILE A 55 4.598 3.121 -3.650 1.00 0.00 C ATOM 856 CD1 ILE A 55 2.476 4.304 -2.190 1.00 0.00 C ATOM 0 H ILE A 55 6.154 3.925 0.182 1.00 0.00 H new ATOM 0 HA ILE A 55 4.006 2.262 -1.115 1.00 0.00 H new ATOM 0 HB ILE A 55 5.911 4.290 -2.411 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.017 5.339 -1.081 1.00 0.00 H new ATOM 0 HG13 ILE A 55 3.989 5.728 -2.789 1.00 0.00 H new ATOM 0 HG21 ILE A 55 4.594 3.845 -4.465 1.00 0.00 H new ATOM 0 HG22 ILE A 55 5.350 2.357 -3.847 1.00 0.00 H new ATOM 0 HG23 ILE A 55 3.616 2.653 -3.576 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.727 5.074 -2.003 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.337 3.899 -3.193 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.365 3.504 -1.457 1.00 0.00 H new ATOM 868 N LYS A 56 5.939 0.958 -2.359 1.00 0.00 N ATOM 869 CA LYS A 56 7.008 -0.047 -2.615 1.00 0.00 C ATOM 870 C LYS A 56 8.325 0.660 -2.950 1.00 0.00 C ATOM 871 O LYS A 56 8.675 0.823 -4.102 1.00 0.00 O ATOM 872 CB LYS A 56 6.511 -0.841 -3.824 1.00 0.00 C ATOM 873 CG LYS A 56 6.478 -2.330 -3.483 1.00 0.00 C ATOM 874 CD LYS A 56 7.777 -2.988 -3.949 1.00 0.00 C ATOM 875 CE LYS A 56 7.523 -4.470 -4.230 1.00 0.00 C ATOM 876 NZ LYS A 56 8.713 -5.173 -3.676 1.00 0.00 N ATOM 0 H LYS A 56 5.139 0.910 -2.990 1.00 0.00 H new ATOM 0 HA LYS A 56 7.197 -0.684 -1.751 1.00 0.00 H new ATOM 0 HB2 LYS A 56 5.516 -0.501 -4.110 1.00 0.00 H new ATOM 0 HB3 LYS A 56 7.165 -0.668 -4.679 1.00 0.00 H new ATOM 0 HG2 LYS A 56 6.354 -2.465 -2.409 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.624 -2.806 -3.965 1.00 0.00 H new ATOM 0 HD2 LYS A 56 8.146 -2.494 -4.848 1.00 0.00 H new ATOM 0 HD3 LYS A 56 8.548 -2.878 -3.186 1.00 0.00 H new ATOM 0 HE2 LYS A 56 6.604 -4.811 -3.752 1.00 0.00 H new ATOM 0 HE3 LYS A 56 7.415 -4.657 -5.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 8.614 -6.197 -3.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 9.571 -4.832 -4.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 8.786 -4.982 -2.656 1.00 0.00 H new ATOM 890 N ARG A 57 9.060 1.080 -1.956 1.00 0.00 N ATOM 891 CA ARG A 57 10.349 1.774 -2.233 1.00 0.00 C ATOM 892 C ARG A 57 11.512 0.782 -2.169 1.00 0.00 C ATOM 893 O ARG A 57 12.654 1.158 -1.992 1.00 0.00 O ATOM 894 CB ARG A 57 10.481 2.824 -1.145 1.00 0.00 C ATOM 895 CG ARG A 57 10.413 2.133 0.200 1.00 0.00 C ATOM 896 CD ARG A 57 11.454 2.747 1.133 1.00 0.00 C ATOM 897 NE ARG A 57 10.718 3.042 2.393 1.00 0.00 N ATOM 898 CZ ARG A 57 10.194 4.223 2.580 1.00 0.00 C ATOM 899 NH1 ARG A 57 8.975 4.466 2.184 1.00 0.00 N ATOM 900 NH2 ARG A 57 10.890 5.161 3.163 1.00 0.00 N ATOM 0 H ARG A 57 8.825 0.973 -0.969 1.00 0.00 H new ATOM 0 HA ARG A 57 10.368 2.219 -3.228 1.00 0.00 H new ATOM 0 HB2 ARG A 57 11.425 3.360 -1.248 1.00 0.00 H new ATOM 0 HB3 ARG A 57 9.684 3.562 -1.232 1.00 0.00 H new ATOM 0 HG2 ARG A 57 9.416 2.240 0.627 1.00 0.00 H new ATOM 0 HG3 ARG A 57 10.597 1.065 0.083 1.00 0.00 H new ATOM 0 HD2 ARG A 57 12.280 2.058 1.311 1.00 0.00 H new ATOM 0 HD3 ARG A 57 11.882 3.653 0.705 1.00 0.00 H new ATOM 0 HE ARG A 57 10.623 2.322 3.109 1.00 0.00 H new ATOM 0 HH11 ARG A 57 8.431 3.733 1.728 1.00 0.00 H new ATOM 0 HH12 ARG A 57 8.566 5.389 2.330 1.00 0.00 H new ATOM 0 HH21 ARG A 57 11.843 4.971 3.472 1.00 0.00 H new ATOM 0 HH22 ARG A 57 10.481 6.084 3.309 1.00 0.00 H new ATOM 914 N SER A 58 11.230 -0.484 -2.314 1.00 0.00 N ATOM 915 CA SER A 58 12.317 -1.502 -2.265 1.00 0.00 C ATOM 916 C SER A 58 12.981 -1.507 -0.885 1.00 0.00 C ATOM 917 O SER A 58 12.496 -0.905 0.051 1.00 0.00 O ATOM 918 CB SER A 58 13.314 -1.072 -3.339 1.00 0.00 C ATOM 919 OG SER A 58 14.122 -2.184 -3.701 1.00 0.00 O ATOM 0 H SER A 58 10.293 -0.857 -2.464 1.00 0.00 H new ATOM 0 HA SER A 58 11.942 -2.511 -2.438 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.784 -0.693 -4.213 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.938 -0.259 -2.968 1.00 0.00 H new ATOM 0 HG SER A 58 14.762 -1.912 -4.392 1.00 0.00 H new ATOM 925 N GLY A 59 14.086 -2.187 -0.756 1.00 0.00 N ATOM 926 CA GLY A 59 14.782 -2.240 0.561 1.00 0.00 C ATOM 927 C GLY A 59 14.893 -3.695 1.019 1.00 0.00 C ATOM 928 O GLY A 59 15.515 -3.997 2.019 1.00 0.00 O ATOM 0 H GLY A 59 14.538 -2.709 -1.506 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.774 -1.797 0.478 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.232 -1.656 1.299 1.00 0.00 H new ATOM 932 N ARG A 60 14.298 -4.602 0.292 1.00 0.00 N ATOM 933 CA ARG A 60 14.369 -6.038 0.675 1.00 0.00 C ATOM 934 C ARG A 60 14.192 -6.201 2.188 1.00 0.00 C ATOM 935 O ARG A 60 15.147 -6.353 2.924 1.00 0.00 O ATOM 936 CB ARG A 60 15.764 -6.485 0.243 1.00 0.00 C ATOM 937 CG ARG A 60 15.659 -7.364 -1.005 1.00 0.00 C ATOM 938 CD ARG A 60 14.643 -8.482 -0.760 1.00 0.00 C ATOM 939 NE ARG A 60 15.243 -9.690 -1.385 1.00 0.00 N ATOM 940 CZ ARG A 60 16.380 -10.155 -0.945 1.00 0.00 C ATOM 941 NH1 ARG A 60 16.734 -9.947 0.293 1.00 0.00 N ATOM 942 NH2 ARG A 60 17.164 -10.826 -1.744 1.00 0.00 N ATOM 0 H ARG A 60 13.764 -4.407 -0.555 1.00 0.00 H new ATOM 0 HA ARG A 60 13.583 -6.631 0.207 1.00 0.00 H new ATOM 0 HB2 ARG A 60 16.387 -5.615 0.036 1.00 0.00 H new ATOM 0 HB3 ARG A 60 16.246 -7.038 1.050 1.00 0.00 H new ATOM 0 HG2 ARG A 60 15.354 -6.763 -1.861 1.00 0.00 H new ATOM 0 HG3 ARG A 60 16.633 -7.790 -1.245 1.00 0.00 H new ATOM 0 HD2 ARG A 60 14.471 -8.633 0.306 1.00 0.00 H new ATOM 0 HD3 ARG A 60 13.678 -8.244 -1.208 1.00 0.00 H new ATOM 0 HE ARG A 60 14.766 -10.155 -2.157 1.00 0.00 H new ATOM 0 HH11 ARG A 60 16.122 -9.421 0.917 1.00 0.00 H new ATOM 0 HH12 ARG A 60 17.623 -10.310 0.637 1.00 0.00 H new ATOM 0 HH21 ARG A 60 16.888 -10.987 -2.713 1.00 0.00 H new ATOM 0 HH22 ARG A 60 18.053 -11.189 -1.400 1.00 0.00 H new ATOM 956 N CYS A 61 12.972 -6.177 2.654 1.00 0.00 N ATOM 957 CA CYS A 61 12.725 -6.337 4.116 1.00 0.00 C ATOM 958 C CYS A 61 13.641 -5.412 4.922 1.00 0.00 C ATOM 959 O CYS A 61 14.801 -5.702 5.138 1.00 0.00 O ATOM 960 CB CYS A 61 13.051 -7.802 4.410 1.00 0.00 C ATOM 961 SG CYS A 61 11.661 -8.844 3.901 1.00 0.00 S ATOM 0 H CYS A 61 12.135 -6.053 2.084 1.00 0.00 H new ATOM 0 HA CYS A 61 11.702 -6.079 4.390 1.00 0.00 H new ATOM 0 HB2 CYS A 61 13.955 -8.098 3.878 1.00 0.00 H new ATOM 0 HB3 CYS A 61 13.249 -7.935 5.474 1.00 0.00 H new ATOM 966 N ARG A 62 13.126 -4.300 5.372 1.00 0.00 N ATOM 967 CA ARG A 62 13.961 -3.357 6.170 1.00 0.00 C ATOM 968 C ARG A 62 13.865 -3.700 7.658 1.00 0.00 C ATOM 969 O ARG A 62 13.718 -2.833 8.496 1.00 0.00 O ATOM 970 CB ARG A 62 13.367 -1.974 5.904 1.00 0.00 C ATOM 971 CG ARG A 62 14.430 -1.077 5.265 1.00 0.00 C ATOM 972 CD ARG A 62 13.750 0.051 4.486 1.00 0.00 C ATOM 973 NE ARG A 62 13.756 1.216 5.412 1.00 0.00 N ATOM 974 CZ ARG A 62 13.102 1.157 6.540 1.00 0.00 C ATOM 975 NH1 ARG A 62 11.864 0.744 6.554 1.00 0.00 N ATOM 976 NH2 ARG A 62 13.685 1.509 7.652 1.00 0.00 N ATOM 0 H ARG A 62 12.162 -4.003 5.221 1.00 0.00 H new ATOM 0 HA ARG A 62 15.015 -3.407 5.896 1.00 0.00 H new ATOM 0 HB2 ARG A 62 12.503 -2.058 5.245 1.00 0.00 H new ATOM 0 HB3 ARG A 62 13.015 -1.532 6.836 1.00 0.00 H new ATOM 0 HG2 ARG A 62 15.079 -0.661 6.035 1.00 0.00 H new ATOM 0 HG3 ARG A 62 15.062 -1.663 4.598 1.00 0.00 H new ATOM 0 HD2 ARG A 62 14.289 0.276 3.566 1.00 0.00 H new ATOM 0 HD3 ARG A 62 12.734 -0.222 4.202 1.00 0.00 H new ATOM 0 HE ARG A 62 14.271 2.061 5.165 1.00 0.00 H new ATOM 0 HH11 ARG A 62 11.409 0.468 5.684 1.00 0.00 H new ATOM 0 HH12 ARG A 62 11.352 0.697 7.435 1.00 0.00 H new ATOM 0 HH21 ARG A 62 14.653 1.831 7.641 1.00 0.00 H new ATOM 0 HH22 ARG A 62 13.173 1.463 8.533 1.00 0.00 H new ATOM 990 N ALA A 63 13.946 -4.957 7.993 1.00 0.00 N ATOM 991 CA ALA A 63 13.856 -5.353 9.427 1.00 0.00 C ATOM 992 C ALA A 63 14.279 -6.815 9.599 1.00 0.00 C ATOM 993 CB ALA A 63 12.383 -5.175 9.795 1.00 0.00 C ATOM 0 H ALA A 63 14.071 -5.728 7.337 1.00 0.00 H new ATOM 0 HA ALA A 63 14.510 -4.756 10.062 1.00 0.00 H new ATOM 0 HB1 ALA A 63 12.234 -5.447 10.840 1.00 0.00 H new ATOM 0 HB2 ALA A 63 12.094 -4.135 9.646 1.00 0.00 H new ATOM 0 HB3 ALA A 63 11.770 -5.816 9.162 1.00 0.00 H new TER 999 ALA A 63