USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 494 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 46 SER OG : rot 82:sc= 1.05 USER MOD Set 1.2: A 51 TYR OH : rot -61:sc= 0.964 USER MOD Single : A 1 LEU N :NH3+ -130:sc= 0.0327 (180deg=-0.393) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.0374 F(o=-1.1,f=-0.037) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 10:sc= 0.396 USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= 0.00355 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -9.94! C(o=-9.9!,f=-21!) USER MOD Single : A 22 TYR OH : rot -37:sc= -1.65! USER MOD Single : A 23 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0925) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 173:sc= -2.25! (180deg=-2.43!) USER MOD Single : A 29 THR OG1 : rot -140:sc= -2.18! USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -3.24! C(o=-3.2!,f=-5.5!) USER MOD Single : A 56 THR OG1 : rot -64:sc= 1.22 USER MOD Single : A 60 ASN : amide:sc= -8.42! C(o=-8.4!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 12.177 7.603 0.500 1.00 0.00 N ATOM 2 CA LEU A 1 11.914 6.365 1.287 1.00 0.00 C ATOM 3 C LEU A 1 11.702 5.187 0.333 1.00 0.00 C ATOM 4 O LEU A 1 11.486 5.364 -0.851 1.00 0.00 O ATOM 5 CB LEU A 1 10.658 6.560 2.139 1.00 0.00 C ATOM 6 CG LEU A 1 10.890 7.686 3.147 1.00 0.00 C ATOM 7 CD1 LEU A 1 9.861 8.796 2.920 1.00 0.00 C ATOM 8 CD2 LEU A 1 10.738 7.133 4.565 1.00 0.00 C ATOM 0 H1 LEU A 1 13.028 8.074 0.868 1.00 0.00 H new ATOM 0 H2 LEU A 1 12.324 7.355 -0.499 1.00 0.00 H new ATOM 0 H3 LEU A 1 11.363 8.245 0.581 1.00 0.00 H new ATOM 0 HA LEU A 1 12.767 6.160 1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 1 9.807 6.799 1.501 1.00 0.00 H new ATOM 0 HB3 LEU A 1 10.414 5.635 2.662 1.00 0.00 H new ATOM 0 HG LEU A 1 11.894 8.091 3.017 1.00 0.00 H new ATOM 0 HD11 LEU A 1 10.027 9.598 3.639 1.00 0.00 H new ATOM 0 HD12 LEU A 1 9.966 9.188 1.908 1.00 0.00 H new ATOM 0 HD13 LEU A 1 8.857 8.393 3.051 1.00 0.00 H new ATOM 0 HD21 LEU A 1 10.903 7.933 5.287 1.00 0.00 H new ATOM 0 HD22 LEU A 1 9.733 6.730 4.693 1.00 0.00 H new ATOM 0 HD23 LEU A 1 11.470 6.341 4.727 1.00 0.00 H new ATOM 22 N LYS A 2 11.752 3.984 0.840 1.00 0.00 N ATOM 23 CA LYS A 2 11.546 2.800 -0.040 1.00 0.00 C ATOM 24 C LYS A 2 10.479 1.906 0.586 1.00 0.00 C ATOM 25 O LYS A 2 10.519 1.614 1.765 1.00 0.00 O ATOM 26 CB LYS A 2 12.857 2.023 -0.174 1.00 0.00 C ATOM 27 CG LYS A 2 13.408 1.709 1.219 1.00 0.00 C ATOM 28 CD LYS A 2 14.752 0.990 1.086 1.00 0.00 C ATOM 29 CE LYS A 2 15.587 1.236 2.343 1.00 0.00 C ATOM 30 NZ LYS A 2 16.380 0.015 2.657 1.00 0.00 N ATOM 0 H LYS A 2 11.926 3.772 1.822 1.00 0.00 H new ATOM 0 HA LYS A 2 11.225 3.124 -1.030 1.00 0.00 H new ATOM 0 HB2 LYS A 2 12.690 1.099 -0.727 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.582 2.607 -0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 2 13.531 2.630 1.789 1.00 0.00 H new ATOM 0 HG3 LYS A 2 12.703 1.086 1.769 1.00 0.00 H new ATOM 0 HD2 LYS A 2 14.593 -0.079 0.946 1.00 0.00 H new ATOM 0 HD3 LYS A 2 15.284 1.351 0.206 1.00 0.00 H new ATOM 0 HE2 LYS A 2 16.252 2.086 2.190 1.00 0.00 H new ATOM 0 HE3 LYS A 2 14.937 1.487 3.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.949 0.181 3.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 15.736 -0.785 2.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 17.010 -0.204 1.859 1.00 0.00 H new ATOM 44 N CYS A 3 9.516 1.477 -0.180 1.00 0.00 N ATOM 45 CA CYS A 3 8.452 0.620 0.400 1.00 0.00 C ATOM 46 C CYS A 3 8.477 -0.759 -0.271 1.00 0.00 C ATOM 47 O CYS A 3 9.273 -1.019 -1.148 1.00 0.00 O ATOM 48 CB CYS A 3 7.099 1.356 0.254 1.00 0.00 C ATOM 49 SG CYS A 3 5.850 0.380 -0.628 1.00 0.00 S ATOM 0 H CYS A 3 9.422 1.682 -1.175 1.00 0.00 H new ATOM 0 HA CYS A 3 8.615 0.443 1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.721 1.609 1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.258 2.295 -0.276 1.00 0.00 H new ATOM 54 N ASN A 4 7.632 -1.651 0.162 1.00 0.00 N ATOM 55 CA ASN A 4 7.624 -3.021 -0.415 1.00 0.00 C ATOM 56 C ASN A 4 6.500 -3.155 -1.445 1.00 0.00 C ATOM 57 O ASN A 4 5.408 -2.657 -1.258 1.00 0.00 O ATOM 58 CB ASN A 4 7.410 -4.023 0.721 1.00 0.00 C ATOM 59 CG ASN A 4 7.866 -5.413 0.275 1.00 0.00 C ATOM 60 OD1 ASN A 4 7.215 -6.025 -0.673 1.00 0.00 O flip ATOM 61 ND2 ASN A 4 8.825 -5.946 0.796 1.00 0.00 N flip ATOM 0 H ASN A 4 6.942 -1.488 0.896 1.00 0.00 H new ATOM 0 HA ASN A 4 8.573 -3.216 -0.915 1.00 0.00 H new ATOM 0 HB2 ASN A 4 7.969 -3.712 1.603 1.00 0.00 H new ATOM 0 HB3 ASN A 4 6.357 -4.048 1.003 1.00 0.00 H new ATOM 0 HD21 ASN A 4 9.334 -5.466 1.538 1.00 0.00 H new ATOM 0 HD22 ASN A 4 9.121 -6.873 0.491 1.00 0.00 H new ATOM 68 N LYS A 5 6.761 -3.835 -2.530 1.00 0.00 N ATOM 69 CA LYS A 5 5.713 -4.013 -3.572 1.00 0.00 C ATOM 70 C LYS A 5 5.083 -5.402 -3.407 1.00 0.00 C ATOM 71 O LYS A 5 4.760 -5.812 -2.310 1.00 0.00 O ATOM 72 CB LYS A 5 6.347 -3.881 -4.961 1.00 0.00 C ATOM 73 CG LYS A 5 5.280 -3.448 -5.971 1.00 0.00 C ATOM 74 CD LYS A 5 5.850 -2.362 -6.886 1.00 0.00 C ATOM 75 CE LYS A 5 4.712 -1.710 -7.675 1.00 0.00 C ATOM 76 NZ LYS A 5 5.122 -1.549 -9.099 1.00 0.00 N ATOM 0 H LYS A 5 7.657 -4.275 -2.738 1.00 0.00 H new ATOM 0 HA LYS A 5 4.942 -3.250 -3.464 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.156 -3.151 -4.935 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.785 -4.832 -5.264 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.957 -4.304 -6.563 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.401 -3.072 -5.448 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.373 -1.611 -6.294 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.580 -2.794 -7.570 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.813 -2.324 -7.612 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.466 -0.739 -7.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.349 -1.106 -9.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.968 -0.947 -9.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.335 -2.482 -9.506 1.00 0.00 H new ATOM 90 N LEU A 6 4.900 -6.135 -4.473 1.00 0.00 N ATOM 91 CA LEU A 6 4.290 -7.488 -4.338 1.00 0.00 C ATOM 92 C LEU A 6 4.991 -8.465 -5.283 1.00 0.00 C ATOM 93 O LEU A 6 5.950 -9.116 -4.919 1.00 0.00 O ATOM 94 CB LEU A 6 2.798 -7.423 -4.681 1.00 0.00 C ATOM 95 CG LEU A 6 2.538 -6.279 -5.663 1.00 0.00 C ATOM 96 CD1 LEU A 6 1.478 -6.709 -6.678 1.00 0.00 C ATOM 97 CD2 LEU A 6 2.039 -5.054 -4.894 1.00 0.00 C ATOM 0 H LEU A 6 5.145 -5.858 -5.424 1.00 0.00 H new ATOM 0 HA LEU A 6 4.407 -7.831 -3.310 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.475 -8.368 -5.117 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.214 -7.274 -3.773 1.00 0.00 H new ATOM 0 HG LEU A 6 3.462 -6.031 -6.186 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.293 -5.894 -7.378 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.831 -7.583 -7.225 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.554 -6.956 -6.156 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.853 -4.237 -5.592 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.115 -5.303 -4.373 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.793 -4.747 -4.169 1.00 0.00 H new ATOM 109 N VAL A 7 4.515 -8.579 -6.491 1.00 0.00 N ATOM 110 CA VAL A 7 5.148 -9.519 -7.457 1.00 0.00 C ATOM 111 C VAL A 7 6.340 -8.859 -8.169 1.00 0.00 C ATOM 112 O VAL A 7 7.368 -9.486 -8.330 1.00 0.00 O ATOM 113 CB VAL A 7 4.115 -9.967 -8.493 1.00 0.00 C ATOM 114 CG1 VAL A 7 4.816 -10.751 -9.603 1.00 0.00 C ATOM 115 CG2 VAL A 7 3.074 -10.862 -7.816 1.00 0.00 C ATOM 0 H VAL A 7 3.714 -8.061 -6.852 1.00 0.00 H new ATOM 0 HA VAL A 7 5.514 -10.384 -6.903 1.00 0.00 H new ATOM 0 HB VAL A 7 3.623 -9.093 -8.920 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.081 -11.071 -10.342 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.560 -10.116 -10.083 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.306 -11.626 -9.176 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.336 -11.183 -8.552 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.567 -11.736 -7.391 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.576 -10.305 -7.022 1.00 0.00 H new ATOM 125 N PRO A 8 6.183 -7.622 -8.588 1.00 0.00 N ATOM 126 CA PRO A 8 7.256 -6.898 -9.292 1.00 0.00 C ATOM 127 C PRO A 8 8.313 -6.405 -8.300 1.00 0.00 C ATOM 128 O PRO A 8 8.031 -5.626 -7.411 1.00 0.00 O ATOM 129 CB PRO A 8 6.528 -5.725 -9.955 1.00 0.00 C ATOM 130 CG PRO A 8 5.220 -5.515 -9.157 1.00 0.00 C ATOM 131 CD PRO A 8 4.946 -6.830 -8.403 1.00 0.00 C ATOM 0 HA PRO A 8 7.790 -7.518 -10.012 1.00 0.00 H new ATOM 0 HB2 PRO A 8 7.143 -4.825 -9.936 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.314 -5.942 -11.001 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.321 -4.683 -8.460 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.394 -5.272 -9.825 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.744 -6.649 -7.347 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.077 -7.348 -8.809 1.00 0.00 H new ATOM 139 N LEU A 9 9.531 -6.855 -8.446 1.00 0.00 N ATOM 140 CA LEU A 9 10.608 -6.416 -7.515 1.00 0.00 C ATOM 141 C LEU A 9 10.159 -6.649 -6.071 1.00 0.00 C ATOM 142 O LEU A 9 9.232 -7.391 -5.811 1.00 0.00 O ATOM 143 CB LEU A 9 10.895 -4.928 -7.732 1.00 0.00 C ATOM 144 CG LEU A 9 11.440 -4.714 -9.145 1.00 0.00 C ATOM 145 CD1 LEU A 9 10.276 -4.508 -10.115 1.00 0.00 C ATOM 146 CD2 LEU A 9 12.340 -3.476 -9.161 1.00 0.00 C ATOM 0 H LEU A 9 9.826 -7.509 -9.171 1.00 0.00 H new ATOM 0 HA LEU A 9 11.514 -6.990 -7.709 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.984 -4.347 -7.590 1.00 0.00 H new ATOM 0 HB3 LEU A 9 11.616 -4.575 -6.995 1.00 0.00 H new ATOM 0 HG LEU A 9 12.016 -5.588 -9.449 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.664 -4.355 -11.122 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.633 -5.388 -10.103 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.700 -3.634 -9.812 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.729 -3.322 -10.167 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.763 -2.603 -8.858 1.00 0.00 H new ATOM 0 HD23 LEU A 9 13.170 -3.620 -8.469 1.00 0.00 H new ATOM 158 N PHE A 10 10.808 -6.023 -5.128 1.00 0.00 N ATOM 159 CA PHE A 10 10.416 -6.211 -3.704 1.00 0.00 C ATOM 160 C PHE A 10 10.471 -4.865 -2.976 1.00 0.00 C ATOM 161 O PHE A 10 9.655 -4.577 -2.123 1.00 0.00 O ATOM 162 CB PHE A 10 11.382 -7.189 -3.028 1.00 0.00 C ATOM 163 CG PHE A 10 11.442 -8.479 -3.814 1.00 0.00 C ATOM 164 CD1 PHE A 10 10.545 -9.517 -3.528 1.00 0.00 C ATOM 165 CD2 PHE A 10 12.397 -8.640 -4.826 1.00 0.00 C ATOM 166 CE1 PHE A 10 10.605 -10.714 -4.253 1.00 0.00 C ATOM 167 CE2 PHE A 10 12.456 -9.836 -5.551 1.00 0.00 C ATOM 168 CZ PHE A 10 11.560 -10.873 -5.264 1.00 0.00 C ATOM 0 H PHE A 10 11.593 -5.390 -5.283 1.00 0.00 H new ATOM 0 HA PHE A 10 9.403 -6.611 -3.661 1.00 0.00 H new ATOM 0 HB2 PHE A 10 12.376 -6.746 -2.963 1.00 0.00 H new ATOM 0 HB3 PHE A 10 11.055 -7.390 -2.008 1.00 0.00 H new ATOM 0 HD1 PHE A 10 9.808 -9.394 -2.749 1.00 0.00 H new ATOM 0 HD2 PHE A 10 13.089 -7.840 -5.047 1.00 0.00 H new ATOM 0 HE1 PHE A 10 9.914 -11.514 -4.032 1.00 0.00 H new ATOM 0 HE2 PHE A 10 13.192 -9.959 -6.331 1.00 0.00 H new ATOM 0 HZ PHE A 10 11.606 -11.796 -5.823 1.00 0.00 H new ATOM 178 N TYR A 11 11.432 -4.039 -3.300 1.00 0.00 N ATOM 179 CA TYR A 11 11.539 -2.718 -2.615 1.00 0.00 C ATOM 180 C TYR A 11 11.703 -1.599 -3.648 1.00 0.00 C ATOM 181 O TYR A 11 12.655 -1.572 -4.404 1.00 0.00 O ATOM 182 CB TYR A 11 12.759 -2.731 -1.692 1.00 0.00 C ATOM 183 CG TYR A 11 13.966 -3.197 -2.470 1.00 0.00 C ATOM 184 CD1 TYR A 11 14.221 -4.567 -2.609 1.00 0.00 C ATOM 185 CD2 TYR A 11 14.828 -2.262 -3.056 1.00 0.00 C ATOM 186 CE1 TYR A 11 15.338 -5.001 -3.333 1.00 0.00 C ATOM 187 CE2 TYR A 11 15.945 -2.697 -3.780 1.00 0.00 C ATOM 188 CZ TYR A 11 16.200 -4.066 -3.918 1.00 0.00 C ATOM 189 OH TYR A 11 17.301 -4.493 -4.632 1.00 0.00 O ATOM 0 H TYR A 11 12.144 -4.222 -4.007 1.00 0.00 H new ATOM 0 HA TYR A 11 10.632 -2.540 -2.037 1.00 0.00 H new ATOM 0 HB2 TYR A 11 12.935 -1.734 -1.288 1.00 0.00 H new ATOM 0 HB3 TYR A 11 12.581 -3.392 -0.844 1.00 0.00 H new ATOM 0 HD1 TYR A 11 13.556 -5.289 -2.158 1.00 0.00 H new ATOM 0 HD2 TYR A 11 14.631 -1.205 -2.950 1.00 0.00 H new ATOM 0 HE1 TYR A 11 15.535 -6.058 -3.440 1.00 0.00 H new ATOM 0 HE2 TYR A 11 16.610 -1.976 -4.232 1.00 0.00 H new ATOM 0 HH TYR A 11 17.792 -3.716 -4.972 1.00 0.00 H new ATOM 199 N LYS A 12 10.790 -0.666 -3.674 1.00 0.00 N ATOM 200 CA LYS A 12 10.896 0.461 -4.644 1.00 0.00 C ATOM 201 C LYS A 12 11.067 1.768 -3.867 1.00 0.00 C ATOM 202 O LYS A 12 10.910 1.807 -2.664 1.00 0.00 O ATOM 203 CB LYS A 12 9.621 0.536 -5.484 1.00 0.00 C ATOM 204 CG LYS A 12 8.454 0.970 -4.596 1.00 0.00 C ATOM 205 CD LYS A 12 7.133 0.575 -5.258 1.00 0.00 C ATOM 206 CE LYS A 12 6.225 1.802 -5.363 1.00 0.00 C ATOM 207 NZ LYS A 12 6.405 2.442 -6.697 1.00 0.00 N ATOM 0 H LYS A 12 9.973 -0.636 -3.064 1.00 0.00 H new ATOM 0 HA LYS A 12 11.751 0.302 -5.301 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.752 1.244 -6.303 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.410 -0.435 -5.933 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.536 0.501 -3.615 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.485 2.048 -4.438 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.320 0.163 -6.249 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.642 -0.205 -4.676 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.184 1.510 -5.226 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.464 2.513 -4.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.788 3.276 -6.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.397 2.734 -6.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.157 1.763 -7.444 1.00 0.00 H new ATOM 221 N THR A 13 11.383 2.842 -4.537 1.00 0.00 N ATOM 222 CA THR A 13 11.554 4.134 -3.815 1.00 0.00 C ATOM 223 C THR A 13 10.487 5.128 -4.282 1.00 0.00 C ATOM 224 O THR A 13 10.287 5.328 -5.464 1.00 0.00 O ATOM 225 CB THR A 13 12.957 4.701 -4.090 1.00 0.00 C ATOM 226 OG1 THR A 13 13.308 5.606 -3.052 1.00 0.00 O ATOM 227 CG2 THR A 13 12.978 5.437 -5.434 1.00 0.00 C ATOM 0 H THR A 13 11.529 2.881 -5.546 1.00 0.00 H new ATOM 0 HA THR A 13 11.443 3.967 -2.744 1.00 0.00 H new ATOM 0 HB THR A 13 13.672 3.879 -4.125 1.00 0.00 H new ATOM 0 HG1 THR A 13 12.649 5.547 -2.329 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.977 5.833 -5.616 1.00 0.00 H new ATOM 0 HG22 THR A 13 12.711 4.744 -6.232 1.00 0.00 H new ATOM 0 HG23 THR A 13 12.261 6.257 -5.411 1.00 0.00 H new ATOM 235 N CYS A 14 9.809 5.762 -3.364 1.00 0.00 N ATOM 236 CA CYS A 14 8.766 6.749 -3.764 1.00 0.00 C ATOM 237 C CYS A 14 8.954 8.054 -2.979 1.00 0.00 C ATOM 238 O CYS A 14 8.032 8.524 -2.342 1.00 0.00 O ATOM 239 CB CYS A 14 7.374 6.178 -3.473 1.00 0.00 C ATOM 240 SG CYS A 14 7.425 5.153 -1.980 1.00 0.00 S ATOM 0 H CYS A 14 9.931 5.640 -2.359 1.00 0.00 H new ATOM 0 HA CYS A 14 8.861 6.952 -4.831 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.659 6.990 -3.342 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.031 5.584 -4.320 1.00 0.00 H new ATOM 245 N PRO A 15 10.142 8.606 -3.051 1.00 0.00 N ATOM 246 CA PRO A 15 10.474 9.863 -2.356 1.00 0.00 C ATOM 247 C PRO A 15 9.931 11.070 -3.130 1.00 0.00 C ATOM 248 O PRO A 15 8.971 11.699 -2.732 1.00 0.00 O ATOM 249 CB PRO A 15 12.003 9.882 -2.359 1.00 0.00 C ATOM 250 CG PRO A 15 12.445 8.974 -3.529 1.00 0.00 C ATOM 251 CD PRO A 15 11.265 8.031 -3.822 1.00 0.00 C ATOM 0 HA PRO A 15 10.044 9.917 -1.356 1.00 0.00 H new ATOM 0 HB2 PRO A 15 12.379 10.897 -2.491 1.00 0.00 H new ATOM 0 HB3 PRO A 15 12.398 9.516 -1.412 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.694 9.568 -4.408 1.00 0.00 H new ATOM 0 HG3 PRO A 15 13.338 8.407 -3.264 1.00 0.00 H new ATOM 0 HD2 PRO A 15 11.039 7.995 -4.888 1.00 0.00 H new ATOM 0 HD3 PRO A 15 11.483 7.010 -3.507 1.00 0.00 H new ATOM 259 N ALA A 16 10.557 11.400 -4.225 1.00 0.00 N ATOM 260 CA ALA A 16 10.109 12.572 -5.030 1.00 0.00 C ATOM 261 C ALA A 16 8.779 12.267 -5.724 1.00 0.00 C ATOM 262 O ALA A 16 7.973 13.147 -5.949 1.00 0.00 O ATOM 263 CB ALA A 16 11.170 12.887 -6.088 1.00 0.00 C ATOM 0 H ALA A 16 11.366 10.905 -4.600 1.00 0.00 H new ATOM 0 HA ALA A 16 9.972 13.427 -4.368 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.849 13.743 -6.681 1.00 0.00 H new ATOM 0 HB2 ALA A 16 12.115 13.119 -5.597 1.00 0.00 H new ATOM 0 HB3 ALA A 16 11.302 12.023 -6.740 1.00 0.00 H new ATOM 269 N GLY A 17 8.545 11.035 -6.076 1.00 0.00 N ATOM 270 CA GLY A 17 7.268 10.695 -6.767 1.00 0.00 C ATOM 271 C GLY A 17 6.114 10.662 -5.761 1.00 0.00 C ATOM 272 O GLY A 17 5.016 11.094 -6.052 1.00 0.00 O ATOM 0 H GLY A 17 9.178 10.251 -5.917 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.061 11.429 -7.545 1.00 0.00 H new ATOM 0 HA3 GLY A 17 7.359 9.727 -7.259 1.00 0.00 H new ATOM 276 N LYS A 18 6.346 10.145 -4.587 1.00 0.00 N ATOM 277 CA LYS A 18 5.254 10.076 -3.572 1.00 0.00 C ATOM 278 C LYS A 18 5.842 10.356 -2.184 1.00 0.00 C ATOM 279 O LYS A 18 6.761 11.138 -2.039 1.00 0.00 O ATOM 280 CB LYS A 18 4.627 8.676 -3.579 1.00 0.00 C ATOM 281 CG LYS A 18 4.732 8.035 -4.972 1.00 0.00 C ATOM 282 CD LYS A 18 3.492 8.385 -5.796 1.00 0.00 C ATOM 283 CE LYS A 18 3.132 7.201 -6.696 1.00 0.00 C ATOM 284 NZ LYS A 18 1.703 7.302 -7.103 1.00 0.00 N ATOM 0 H LYS A 18 7.244 9.767 -4.285 1.00 0.00 H new ATOM 0 HA LYS A 18 4.490 10.816 -3.811 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.128 8.045 -2.845 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.580 8.740 -3.282 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.629 8.390 -5.479 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.825 6.953 -4.879 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.658 8.622 -5.136 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.682 9.272 -6.401 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.773 7.193 -7.578 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.305 6.263 -6.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.527 6.673 -7.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.095 7.021 -6.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.488 8.283 -7.374 1.00 0.00 H new ATOM 298 N ASN A 19 5.329 9.717 -1.162 1.00 0.00 N ATOM 299 CA ASN A 19 5.875 9.944 0.209 1.00 0.00 C ATOM 300 C ASN A 19 5.525 8.756 1.110 1.00 0.00 C ATOM 301 O ASN A 19 6.358 8.261 1.842 1.00 0.00 O ATOM 302 CB ASN A 19 5.300 11.230 0.819 1.00 0.00 C ATOM 303 CG ASN A 19 4.110 11.730 -0.003 1.00 0.00 C ATOM 304 OD1 ASN A 19 3.199 10.980 -0.291 1.00 0.00 O ATOM 305 ND2 ASN A 19 4.083 12.975 -0.394 1.00 0.00 N ATOM 0 H ASN A 19 4.559 9.051 -1.218 1.00 0.00 H new ATOM 0 HA ASN A 19 6.958 10.045 0.134 1.00 0.00 H new ATOM 0 HB2 ASN A 19 4.987 11.043 1.846 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.072 11.998 0.856 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.296 13.320 -0.943 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.849 13.603 -0.151 1.00 0.00 H new ATOM 312 N LEU A 20 4.302 8.292 1.073 1.00 0.00 N ATOM 313 CA LEU A 20 3.931 7.138 1.945 1.00 0.00 C ATOM 314 C LEU A 20 3.673 5.900 1.084 1.00 0.00 C ATOM 315 O LEU A 20 3.417 6.003 -0.097 1.00 0.00 O ATOM 316 CB LEU A 20 2.656 7.475 2.725 1.00 0.00 C ATOM 317 CG LEU A 20 3.005 8.312 3.957 1.00 0.00 C ATOM 318 CD1 LEU A 20 3.035 9.793 3.576 1.00 0.00 C ATOM 319 CD2 LEU A 20 1.942 8.089 5.036 1.00 0.00 C ATOM 0 H LEU A 20 3.553 8.657 0.485 1.00 0.00 H new ATOM 0 HA LEU A 20 4.748 6.939 2.638 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.963 8.023 2.087 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.152 6.558 3.029 1.00 0.00 H new ATOM 0 HG LEU A 20 3.983 8.014 4.336 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.284 10.390 4.454 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.786 9.955 2.803 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.057 10.092 3.200 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.187 8.684 5.916 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.967 8.391 4.654 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.915 7.034 5.307 1.00 0.00 H new ATOM 331 N CYS A 21 3.713 4.730 1.669 1.00 0.00 N ATOM 332 CA CYS A 21 3.434 3.494 0.881 1.00 0.00 C ATOM 333 C CYS A 21 2.034 3.025 1.249 1.00 0.00 C ATOM 334 O CYS A 21 1.775 2.697 2.382 1.00 0.00 O ATOM 335 CB CYS A 21 4.457 2.407 1.205 1.00 0.00 C ATOM 336 SG CYS A 21 4.091 0.923 0.222 1.00 0.00 S ATOM 0 H CYS A 21 3.926 4.578 2.655 1.00 0.00 H new ATOM 0 HA CYS A 21 3.503 3.702 -0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.464 2.763 0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.427 2.169 2.268 1.00 0.00 H new ATOM 341 N TYR A 22 1.120 3.032 0.318 1.00 0.00 N ATOM 342 CA TYR A 22 -0.280 2.638 0.652 1.00 0.00 C ATOM 343 C TYR A 22 -0.558 1.186 0.262 1.00 0.00 C ATOM 344 O TYR A 22 -0.225 0.740 -0.816 1.00 0.00 O ATOM 345 CB TYR A 22 -1.236 3.559 -0.115 1.00 0.00 C ATOM 346 CG TYR A 22 -2.503 3.843 0.674 1.00 0.00 C ATOM 347 CD1 TYR A 22 -2.567 3.626 2.061 1.00 0.00 C ATOM 348 CD2 TYR A 22 -3.624 4.345 0.000 1.00 0.00 C ATOM 349 CE1 TYR A 22 -3.743 3.912 2.761 1.00 0.00 C ATOM 350 CE2 TYR A 22 -4.800 4.628 0.705 1.00 0.00 C ATOM 351 CZ TYR A 22 -4.857 4.412 2.084 1.00 0.00 C ATOM 352 OH TYR A 22 -6.013 4.693 2.776 1.00 0.00 O ATOM 0 H TYR A 22 1.280 3.292 -0.655 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.426 2.731 1.728 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.731 4.498 -0.342 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.497 3.099 -1.068 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.707 3.238 2.587 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.581 4.514 -1.066 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.790 3.746 3.827 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.663 5.013 0.183 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.148 4.019 3.474 1.00 0.00 H new ATOM 362 N LYS A 23 -1.196 0.456 1.135 1.00 0.00 N ATOM 363 CA LYS A 23 -1.535 -0.960 0.833 1.00 0.00 C ATOM 364 C LYS A 23 -3.046 -1.053 0.621 1.00 0.00 C ATOM 365 O LYS A 23 -3.824 -0.708 1.493 1.00 0.00 O ATOM 366 CB LYS A 23 -1.123 -1.852 2.006 1.00 0.00 C ATOM 367 CG LYS A 23 0.369 -1.665 2.293 1.00 0.00 C ATOM 368 CD LYS A 23 0.578 -1.434 3.792 1.00 0.00 C ATOM 369 CE LYS A 23 -0.086 -2.562 4.584 1.00 0.00 C ATOM 370 NZ LYS A 23 0.656 -3.833 4.356 1.00 0.00 N ATOM 0 H LYS A 23 -1.499 0.784 2.052 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.007 -1.292 -0.061 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.708 -1.600 2.890 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.331 -2.896 1.773 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.925 -2.545 1.969 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.755 -0.818 1.727 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.643 -1.395 4.019 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.155 -0.473 4.084 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.094 -2.319 5.646 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.125 -2.675 4.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.291 -4.568 4.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.528 -4.138 3.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.668 -3.683 4.543 1.00 0.00 H new ATOM 384 N MET A 24 -3.468 -1.495 -0.534 1.00 0.00 N ATOM 385 CA MET A 24 -4.930 -1.587 -0.813 1.00 0.00 C ATOM 386 C MET A 24 -5.415 -3.024 -0.617 1.00 0.00 C ATOM 387 O MET A 24 -5.018 -3.926 -1.332 1.00 0.00 O ATOM 388 CB MET A 24 -5.190 -1.145 -2.257 1.00 0.00 C ATOM 389 CG MET A 24 -6.619 -1.511 -2.666 1.00 0.00 C ATOM 390 SD MET A 24 -6.851 -1.165 -4.428 1.00 0.00 S ATOM 391 CE MET A 24 -7.970 -2.541 -4.793 1.00 0.00 C ATOM 0 H MET A 24 -2.862 -1.797 -1.297 1.00 0.00 H new ATOM 0 HA MET A 24 -5.472 -0.939 -0.124 1.00 0.00 H new ATOM 0 HB2 MET A 24 -5.040 -0.069 -2.349 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.477 -1.625 -2.927 1.00 0.00 H new ATOM 0 HG2 MET A 24 -6.808 -2.565 -2.464 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.335 -0.940 -2.075 1.00 0.00 H new ATOM 0 HE1 MET A 24 -8.244 -2.517 -5.848 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.472 -3.484 -4.569 1.00 0.00 H new ATOM 0 HE3 MET A 24 -8.868 -2.451 -4.182 1.00 0.00 H new ATOM 401 N PHE A 25 -6.281 -3.233 0.347 1.00 0.00 N ATOM 402 CA PHE A 25 -6.819 -4.603 0.605 1.00 0.00 C ATOM 403 C PHE A 25 -8.340 -4.585 0.429 1.00 0.00 C ATOM 404 O PHE A 25 -9.009 -3.651 0.827 1.00 0.00 O ATOM 405 CB PHE A 25 -6.497 -5.055 2.040 1.00 0.00 C ATOM 406 CG PHE A 25 -6.110 -3.872 2.896 1.00 0.00 C ATOM 407 CD1 PHE A 25 -4.874 -3.242 2.706 1.00 0.00 C ATOM 408 CD2 PHE A 25 -6.985 -3.413 3.885 1.00 0.00 C ATOM 409 CE1 PHE A 25 -4.516 -2.151 3.507 1.00 0.00 C ATOM 410 CE2 PHE A 25 -6.628 -2.322 4.686 1.00 0.00 C ATOM 411 CZ PHE A 25 -5.393 -1.691 4.497 1.00 0.00 C ATOM 0 H PHE A 25 -6.639 -2.508 0.968 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.357 -5.295 -0.099 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.363 -5.556 2.472 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -5.684 -5.781 2.025 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.198 -3.597 1.943 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.937 -3.901 4.031 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.563 -1.664 3.361 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -7.305 -1.967 5.449 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.116 -0.849 5.115 1.00 0.00 H new ATOM 421 N MET A 26 -8.890 -5.613 -0.156 1.00 0.00 N ATOM 422 CA MET A 26 -10.368 -5.660 -0.349 1.00 0.00 C ATOM 423 C MET A 26 -10.987 -6.562 0.718 1.00 0.00 C ATOM 424 O MET A 26 -10.343 -7.457 1.246 1.00 0.00 O ATOM 425 CB MET A 26 -10.682 -6.215 -1.740 1.00 0.00 C ATOM 426 CG MET A 26 -10.361 -7.710 -1.779 1.00 0.00 C ATOM 427 SD MET A 26 -10.588 -8.329 -3.464 1.00 0.00 S ATOM 428 CE MET A 26 -11.175 -9.983 -3.021 1.00 0.00 C ATOM 0 H MET A 26 -8.380 -6.423 -0.509 1.00 0.00 H new ATOM 0 HA MET A 26 -10.783 -4.656 -0.260 1.00 0.00 H new ATOM 0 HB2 MET A 26 -11.733 -6.052 -1.979 1.00 0.00 H new ATOM 0 HB3 MET A 26 -10.098 -5.687 -2.494 1.00 0.00 H new ATOM 0 HG2 MET A 26 -9.336 -7.882 -1.452 1.00 0.00 H new ATOM 0 HG3 MET A 26 -11.010 -8.251 -1.090 1.00 0.00 H new ATOM 0 HE1 MET A 26 -11.498 -10.507 -3.920 1.00 0.00 H new ATOM 0 HE2 MET A 26 -10.368 -10.541 -2.546 1.00 0.00 H new ATOM 0 HE3 MET A 26 -12.013 -9.898 -2.329 1.00 0.00 H new ATOM 438 N VAL A 27 -12.229 -6.326 1.050 1.00 0.00 N ATOM 439 CA VAL A 27 -12.896 -7.154 2.091 1.00 0.00 C ATOM 440 C VAL A 27 -14.239 -7.670 1.574 1.00 0.00 C ATOM 441 O VAL A 27 -15.124 -7.980 2.347 1.00 0.00 O ATOM 442 CB VAL A 27 -13.143 -6.314 3.347 1.00 0.00 C ATOM 443 CG1 VAL A 27 -12.067 -6.619 4.388 1.00 0.00 C ATOM 444 CG2 VAL A 27 -13.109 -4.822 3.000 1.00 0.00 C ATOM 0 H VAL A 27 -12.810 -5.593 0.643 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.247 -7.996 2.330 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.124 -6.563 3.751 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -12.245 -6.020 5.281 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -12.102 -7.677 4.648 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.086 -6.378 3.979 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -13.286 -4.235 3.901 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -12.133 -4.567 2.586 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -13.884 -4.602 2.265 1.00 0.00 H new ATOM 454 N ALA A 28 -14.408 -7.780 0.285 1.00 0.00 N ATOM 455 CA ALA A 28 -15.703 -8.295 -0.237 1.00 0.00 C ATOM 456 C ALA A 28 -16.008 -9.606 0.483 1.00 0.00 C ATOM 457 O ALA A 28 -16.559 -9.619 1.566 1.00 0.00 O ATOM 458 CB ALA A 28 -15.591 -8.541 -1.743 1.00 0.00 C ATOM 0 H ALA A 28 -13.713 -7.538 -0.422 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.501 -7.573 -0.063 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.541 -8.918 -2.122 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.345 -7.606 -2.247 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.807 -9.274 -1.935 1.00 0.00 H new ATOM 464 N THR A 29 -15.630 -10.708 -0.093 1.00 0.00 N ATOM 465 CA THR A 29 -15.872 -12.010 0.585 1.00 0.00 C ATOM 466 C THR A 29 -14.672 -12.320 1.493 1.00 0.00 C ATOM 467 O THR A 29 -14.849 -12.633 2.653 1.00 0.00 O ATOM 468 CB THR A 29 -16.073 -13.142 -0.439 1.00 0.00 C ATOM 469 OG1 THR A 29 -14.952 -14.015 -0.416 1.00 0.00 O ATOM 470 CG2 THR A 29 -16.252 -12.565 -1.848 1.00 0.00 C ATOM 0 H THR A 29 -15.166 -10.766 -1.000 1.00 0.00 H new ATOM 0 HA THR A 29 -16.783 -11.941 1.179 1.00 0.00 H new ATOM 0 HB THR A 29 -16.972 -13.699 -0.173 1.00 0.00 H new ATOM 0 HG1 THR A 29 -14.728 -14.284 -1.331 1.00 0.00 H new ATOM 0 HG21 THR A 29 -16.393 -13.379 -2.559 1.00 0.00 H new ATOM 0 HG22 THR A 29 -17.125 -11.912 -1.866 1.00 0.00 H new ATOM 0 HG23 THR A 29 -15.366 -11.993 -2.122 1.00 0.00 H new ATOM 478 N PRO A 30 -13.481 -12.208 0.946 1.00 0.00 N ATOM 479 CA PRO A 30 -12.240 -12.454 1.697 1.00 0.00 C ATOM 480 C PRO A 30 -11.822 -11.170 2.426 1.00 0.00 C ATOM 481 O PRO A 30 -12.637 -10.315 2.707 1.00 0.00 O ATOM 482 CB PRO A 30 -11.229 -12.803 0.601 1.00 0.00 C ATOM 483 CG PRO A 30 -11.767 -12.174 -0.706 1.00 0.00 C ATOM 484 CD PRO A 30 -13.251 -11.842 -0.466 1.00 0.00 C ATOM 0 HA PRO A 30 -12.330 -13.235 2.452 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.242 -12.410 0.844 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.125 -13.883 0.498 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -11.207 -11.274 -0.961 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.656 -12.866 -1.541 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -13.456 -10.786 -0.642 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -13.899 -12.409 -1.135 1.00 0.00 H new ATOM 492 N LYS A 31 -10.559 -11.022 2.723 1.00 0.00 N ATOM 493 CA LYS A 31 -10.094 -9.789 3.419 1.00 0.00 C ATOM 494 C LYS A 31 -8.564 -9.758 3.413 1.00 0.00 C ATOM 495 O LYS A 31 -7.924 -10.295 4.295 1.00 0.00 O ATOM 496 CB LYS A 31 -10.598 -9.798 4.864 1.00 0.00 C ATOM 497 CG LYS A 31 -10.459 -11.206 5.444 1.00 0.00 C ATOM 498 CD LYS A 31 -9.566 -11.162 6.685 1.00 0.00 C ATOM 499 CE LYS A 31 -9.550 -12.538 7.350 1.00 0.00 C ATOM 500 NZ LYS A 31 -8.400 -12.623 8.295 1.00 0.00 N ATOM 0 H LYS A 31 -9.829 -11.703 2.513 1.00 0.00 H new ATOM 0 HA LYS A 31 -10.482 -8.909 2.907 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -10.028 -9.088 5.464 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -11.640 -9.480 4.899 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -11.441 -11.602 5.704 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.031 -11.877 4.699 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.554 -10.869 6.407 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.935 -10.412 7.385 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.485 -12.706 7.884 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.470 -13.318 6.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.390 -13.560 8.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.511 -12.481 7.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -8.495 -11.888 9.024 1.00 0.00 H new ATOM 514 N VAL A 32 -7.964 -9.146 2.424 1.00 0.00 N ATOM 515 CA VAL A 32 -6.469 -9.111 2.385 1.00 0.00 C ATOM 516 C VAL A 32 -5.983 -8.044 1.396 1.00 0.00 C ATOM 517 O VAL A 32 -6.743 -7.561 0.580 1.00 0.00 O ATOM 518 CB VAL A 32 -5.930 -10.480 1.950 1.00 0.00 C ATOM 519 CG1 VAL A 32 -5.611 -11.323 3.186 1.00 0.00 C ATOM 520 CG2 VAL A 32 -6.977 -11.203 1.098 1.00 0.00 C ATOM 0 H VAL A 32 -8.435 -8.675 1.652 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.103 -8.868 3.382 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.023 -10.336 1.363 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.228 -12.295 2.875 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.860 -10.814 3.790 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.517 -11.462 3.776 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -6.589 -12.175 0.792 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.887 -11.343 1.681 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.201 -10.607 0.214 1.00 0.00 H new ATOM 530 N PRO A 33 -4.717 -7.711 1.508 1.00 0.00 N ATOM 531 CA PRO A 33 -4.069 -6.704 0.645 1.00 0.00 C ATOM 532 C PRO A 33 -3.682 -7.306 -0.707 1.00 0.00 C ATOM 533 O PRO A 33 -2.978 -8.294 -0.783 1.00 0.00 O ATOM 534 CB PRO A 33 -2.817 -6.311 1.433 1.00 0.00 C ATOM 535 CG PRO A 33 -2.514 -7.490 2.391 1.00 0.00 C ATOM 536 CD PRO A 33 -3.815 -8.304 2.518 1.00 0.00 C ATOM 0 HA PRO A 33 -4.721 -5.859 0.423 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -1.977 -6.130 0.762 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -2.983 -5.390 1.992 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.707 -8.109 1.999 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -2.190 -7.123 3.365 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -3.642 -9.363 2.324 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -4.236 -8.228 3.521 1.00 0.00 H new ATOM 544 N VAL A 34 -4.131 -6.709 -1.776 1.00 0.00 N ATOM 545 CA VAL A 34 -3.789 -7.230 -3.124 1.00 0.00 C ATOM 546 C VAL A 34 -2.959 -6.186 -3.878 1.00 0.00 C ATOM 547 O VAL A 34 -2.407 -6.464 -4.924 1.00 0.00 O ATOM 548 CB VAL A 34 -5.075 -7.518 -3.902 1.00 0.00 C ATOM 549 CG1 VAL A 34 -5.998 -6.300 -3.832 1.00 0.00 C ATOM 550 CG2 VAL A 34 -4.730 -7.814 -5.364 1.00 0.00 C ATOM 0 H VAL A 34 -4.723 -5.878 -1.771 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.213 -8.150 -3.023 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.579 -8.380 -3.465 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.914 -6.505 -4.386 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.243 -6.089 -2.791 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.495 -5.437 -4.269 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.645 -8.019 -5.919 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.226 -6.952 -5.801 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.073 -8.682 -5.414 1.00 0.00 H new ATOM 560 N LYS A 35 -2.859 -4.985 -3.363 1.00 0.00 N ATOM 561 CA LYS A 35 -2.054 -3.948 -4.078 1.00 0.00 C ATOM 562 C LYS A 35 -1.136 -3.217 -3.092 1.00 0.00 C ATOM 563 O LYS A 35 -1.403 -3.151 -1.909 1.00 0.00 O ATOM 564 CB LYS A 35 -2.993 -2.938 -4.745 1.00 0.00 C ATOM 565 CG LYS A 35 -3.309 -3.393 -6.173 1.00 0.00 C ATOM 566 CD LYS A 35 -2.039 -3.339 -7.027 1.00 0.00 C ATOM 567 CE LYS A 35 -1.438 -1.933 -6.970 1.00 0.00 C ATOM 568 NZ LYS A 35 -0.547 -1.726 -8.148 1.00 0.00 N ATOM 0 H LYS A 35 -3.293 -4.681 -2.491 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.443 -4.437 -4.837 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.914 -2.848 -4.169 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.530 -1.952 -4.761 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.708 -4.407 -6.162 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.078 -2.753 -6.607 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.315 -4.069 -6.666 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.271 -3.604 -8.058 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.232 -1.186 -6.965 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.874 -1.804 -6.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.138 -0.771 -8.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.218 -2.431 -8.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.099 -1.832 -9.023 1.00 0.00 H new ATOM 582 N ARG A 36 -0.052 -2.665 -3.577 1.00 0.00 N ATOM 583 CA ARG A 36 0.889 -1.934 -2.678 1.00 0.00 C ATOM 584 C ARG A 36 1.700 -0.925 -3.495 1.00 0.00 C ATOM 585 O ARG A 36 2.314 -1.265 -4.487 1.00 0.00 O ATOM 586 CB ARG A 36 1.849 -2.928 -2.017 1.00 0.00 C ATOM 587 CG ARG A 36 1.120 -4.244 -1.742 1.00 0.00 C ATOM 588 CD ARG A 36 2.108 -5.264 -1.171 1.00 0.00 C ATOM 589 NE ARG A 36 1.361 -6.313 -0.423 1.00 0.00 N ATOM 590 CZ ARG A 36 1.980 -7.386 -0.012 1.00 0.00 C ATOM 591 NH1 ARG A 36 2.627 -8.134 -0.865 1.00 0.00 N ATOM 592 NH2 ARG A 36 1.950 -7.711 1.251 1.00 0.00 N ATOM 0 H ARG A 36 0.221 -2.690 -4.559 1.00 0.00 H new ATOM 0 HA ARG A 36 0.316 -1.412 -1.911 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.707 -3.105 -2.665 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.233 -2.513 -1.085 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.303 -4.080 -1.039 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.677 -4.626 -2.662 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.685 -5.718 -1.977 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.819 -4.768 -0.510 1.00 0.00 H new ATOM 0 HE ARG A 36 0.366 -6.193 -0.232 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.649 -7.880 -1.853 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.111 -8.973 -0.544 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.443 -7.127 1.916 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.433 -8.549 1.574 1.00 0.00 H new ATOM 606 N GLY A 37 1.712 0.314 -3.083 1.00 0.00 N ATOM 607 CA GLY A 37 2.488 1.345 -3.830 1.00 0.00 C ATOM 608 C GLY A 37 2.744 2.546 -2.921 1.00 0.00 C ATOM 609 O GLY A 37 2.872 2.411 -1.721 1.00 0.00 O ATOM 0 H GLY A 37 1.217 0.657 -2.260 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.434 0.926 -4.173 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.938 1.658 -4.718 1.00 0.00 H new ATOM 613 N CYS A 38 2.823 3.723 -3.480 1.00 0.00 N ATOM 614 CA CYS A 38 3.075 4.923 -2.636 1.00 0.00 C ATOM 615 C CYS A 38 2.135 6.059 -3.044 1.00 0.00 C ATOM 616 O CYS A 38 1.956 6.342 -4.211 1.00 0.00 O ATOM 617 CB CYS A 38 4.524 5.373 -2.810 1.00 0.00 C ATOM 618 SG CYS A 38 5.631 4.222 -1.957 1.00 0.00 S ATOM 0 H CYS A 38 2.724 3.904 -4.479 1.00 0.00 H new ATOM 0 HA CYS A 38 2.893 4.668 -1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.776 5.416 -3.870 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.652 6.379 -2.410 1.00 0.00 H new ATOM 623 N ILE A 39 1.532 6.714 -2.086 1.00 0.00 N ATOM 624 CA ILE A 39 0.604 7.831 -2.411 1.00 0.00 C ATOM 625 C ILE A 39 0.873 9.009 -1.465 1.00 0.00 C ATOM 626 O ILE A 39 1.625 8.897 -0.508 1.00 0.00 O ATOM 627 CB ILE A 39 -0.843 7.348 -2.245 1.00 0.00 C ATOM 628 CG1 ILE A 39 -1.796 8.312 -2.957 1.00 0.00 C ATOM 629 CG2 ILE A 39 -1.202 7.285 -0.758 1.00 0.00 C ATOM 630 CD1 ILE A 39 -2.962 7.524 -3.556 1.00 0.00 C ATOM 0 H ILE A 39 1.644 6.521 -1.091 1.00 0.00 H new ATOM 0 HA ILE A 39 0.761 8.156 -3.440 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.938 6.354 -2.683 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.169 9.057 -2.254 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -1.266 8.851 -3.742 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.230 6.942 -0.646 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.531 6.592 -0.251 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.101 8.277 -0.317 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.641 8.209 -4.063 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.580 6.796 -4.271 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -3.497 7.005 -2.761 1.00 0.00 H new ATOM 642 N ASP A 40 0.266 10.137 -1.733 1.00 0.00 N ATOM 643 CA ASP A 40 0.474 11.331 -0.864 1.00 0.00 C ATOM 644 C ASP A 40 -0.878 11.814 -0.322 1.00 0.00 C ATOM 645 O ASP A 40 -1.001 12.925 0.154 1.00 0.00 O ATOM 646 CB ASP A 40 1.114 12.461 -1.679 1.00 0.00 C ATOM 647 CG ASP A 40 2.288 11.920 -2.501 1.00 0.00 C ATOM 648 OD1 ASP A 40 2.477 10.715 -2.513 1.00 0.00 O ATOM 649 OD2 ASP A 40 2.979 12.722 -3.107 1.00 0.00 O ATOM 0 H ASP A 40 -0.367 10.281 -2.520 1.00 0.00 H new ATOM 0 HA ASP A 40 1.129 11.058 -0.037 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.372 12.907 -2.341 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.461 13.250 -1.011 1.00 0.00 H new ATOM 654 N VAL A 41 -1.893 10.993 -0.393 1.00 0.00 N ATOM 655 CA VAL A 41 -3.235 11.415 0.116 1.00 0.00 C ATOM 656 C VAL A 41 -3.993 10.191 0.640 1.00 0.00 C ATOM 657 O VAL A 41 -5.190 10.082 0.474 1.00 0.00 O ATOM 658 CB VAL A 41 -4.038 12.058 -1.019 1.00 0.00 C ATOM 659 CG1 VAL A 41 -3.769 13.564 -1.048 1.00 0.00 C ATOM 660 CG2 VAL A 41 -3.622 11.442 -2.359 1.00 0.00 C ATOM 0 H VAL A 41 -1.853 10.050 -0.780 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.102 12.136 0.922 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.100 11.880 -0.852 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.341 14.020 -1.856 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -4.068 14.005 -0.097 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.706 13.741 -1.211 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.195 11.902 -3.164 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.559 11.616 -2.525 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.816 10.369 -2.342 1.00 0.00 H new ATOM 670 N CYS A 42 -3.281 9.282 1.262 1.00 0.00 N ATOM 671 CA CYS A 42 -3.887 8.024 1.819 1.00 0.00 C ATOM 672 C CYS A 42 -5.412 8.121 1.987 1.00 0.00 C ATOM 673 O CYS A 42 -5.897 8.353 3.077 1.00 0.00 O ATOM 674 CB CYS A 42 -3.265 7.740 3.188 1.00 0.00 C ATOM 675 SG CYS A 42 -1.481 7.502 3.011 1.00 0.00 S ATOM 0 H CYS A 42 -2.275 9.360 1.412 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.682 7.223 1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.465 8.568 3.868 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.718 6.851 3.627 1.00 0.00 H new ATOM 680 N PRO A 43 -6.122 7.898 0.909 1.00 0.00 N ATOM 681 CA PRO A 43 -7.596 7.907 0.910 1.00 0.00 C ATOM 682 C PRO A 43 -8.094 6.537 1.384 1.00 0.00 C ATOM 683 O PRO A 43 -7.903 5.543 0.712 1.00 0.00 O ATOM 684 CB PRO A 43 -7.952 8.130 -0.562 1.00 0.00 C ATOM 685 CG PRO A 43 -6.723 7.665 -1.384 1.00 0.00 C ATOM 686 CD PRO A 43 -5.523 7.630 -0.415 1.00 0.00 C ATOM 0 HA PRO A 43 -8.038 8.660 1.562 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.841 7.562 -0.837 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.173 9.180 -0.754 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.898 6.680 -1.817 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.531 8.348 -2.212 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.021 6.663 -0.437 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.778 8.382 -0.675 1.00 0.00 H new ATOM 694 N LYS A 44 -8.697 6.456 2.541 1.00 0.00 N ATOM 695 CA LYS A 44 -9.148 5.120 3.029 1.00 0.00 C ATOM 696 C LYS A 44 -10.664 5.054 3.212 1.00 0.00 C ATOM 697 O LYS A 44 -11.353 6.055 3.240 1.00 0.00 O ATOM 698 CB LYS A 44 -8.480 4.820 4.372 1.00 0.00 C ATOM 699 CG LYS A 44 -8.991 5.802 5.428 1.00 0.00 C ATOM 700 CD LYS A 44 -7.853 6.151 6.388 1.00 0.00 C ATOM 701 CE LYS A 44 -8.052 7.570 6.923 1.00 0.00 C ATOM 702 NZ LYS A 44 -7.509 7.661 8.309 1.00 0.00 N ATOM 0 H LYS A 44 -8.894 7.242 3.160 1.00 0.00 H new ATOM 0 HA LYS A 44 -8.864 4.384 2.277 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -8.697 3.796 4.677 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -7.397 4.902 4.278 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -9.367 6.706 4.949 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.823 5.362 5.977 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.829 5.440 7.214 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -6.894 6.076 5.875 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.548 8.288 6.276 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -9.111 7.826 6.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.645 8.626 8.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -8.009 6.987 8.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.494 7.434 8.300 1.00 0.00 H new ATOM 716 N SER A 45 -11.168 3.854 3.366 1.00 0.00 N ATOM 717 CA SER A 45 -12.626 3.646 3.588 1.00 0.00 C ATOM 718 C SER A 45 -13.397 3.641 2.263 1.00 0.00 C ATOM 719 O SER A 45 -13.405 4.607 1.526 1.00 0.00 O ATOM 720 CB SER A 45 -13.165 4.756 4.491 1.00 0.00 C ATOM 721 OG SER A 45 -14.328 4.291 5.163 1.00 0.00 O ATOM 0 H SER A 45 -10.617 2.996 3.346 1.00 0.00 H new ATOM 0 HA SER A 45 -12.765 2.675 4.064 1.00 0.00 H new ATOM 0 HB2 SER A 45 -12.406 5.052 5.215 1.00 0.00 H new ATOM 0 HB3 SER A 45 -13.402 5.640 3.899 1.00 0.00 H new ATOM 0 HG SER A 45 -14.675 5.000 5.744 1.00 0.00 H new ATOM 727 N SER A 46 -14.064 2.553 1.971 1.00 0.00 N ATOM 728 CA SER A 46 -14.864 2.461 0.713 1.00 0.00 C ATOM 729 C SER A 46 -15.974 1.416 0.888 1.00 0.00 C ATOM 730 O SER A 46 -16.549 0.940 -0.071 1.00 0.00 O ATOM 731 CB SER A 46 -13.962 2.049 -0.450 1.00 0.00 C ATOM 732 OG SER A 46 -12.630 1.902 0.018 1.00 0.00 O ATOM 0 H SER A 46 -14.088 1.718 2.556 1.00 0.00 H new ATOM 0 HA SER A 46 -15.305 3.435 0.499 1.00 0.00 H new ATOM 0 HB2 SER A 46 -14.313 1.112 -0.883 1.00 0.00 H new ATOM 0 HB3 SER A 46 -14.001 2.800 -1.239 1.00 0.00 H new ATOM 0 HG SER A 46 -12.526 1.023 0.439 1.00 0.00 H new ATOM 738 N LEU A 47 -16.283 1.061 2.108 1.00 0.00 N ATOM 739 CA LEU A 47 -17.357 0.053 2.356 1.00 0.00 C ATOM 740 C LEU A 47 -17.057 -1.242 1.593 1.00 0.00 C ATOM 741 O LEU A 47 -17.920 -2.080 1.421 1.00 0.00 O ATOM 742 CB LEU A 47 -18.703 0.617 1.897 1.00 0.00 C ATOM 743 CG LEU A 47 -18.767 2.111 2.215 1.00 0.00 C ATOM 744 CD1 LEU A 47 -18.824 2.905 0.909 1.00 0.00 C ATOM 745 CD2 LEU A 47 -20.020 2.405 3.045 1.00 0.00 C ATOM 0 H LEU A 47 -15.835 1.428 2.948 1.00 0.00 H new ATOM 0 HA LEU A 47 -17.396 -0.167 3.423 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -18.830 0.457 0.826 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.518 0.093 2.397 1.00 0.00 H new ATOM 0 HG LEU A 47 -17.882 2.401 2.781 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -18.870 3.971 1.133 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -17.933 2.696 0.317 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -19.710 2.614 0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -20.065 3.470 3.271 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -20.906 2.116 2.480 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -19.982 1.838 3.975 1.00 0.00 H new ATOM 757 N LEU A 48 -15.844 -1.419 1.143 1.00 0.00 N ATOM 758 CA LEU A 48 -15.499 -2.668 0.399 1.00 0.00 C ATOM 759 C LEU A 48 -14.076 -2.565 -0.141 1.00 0.00 C ATOM 760 O LEU A 48 -13.794 -2.978 -1.246 1.00 0.00 O ATOM 761 CB LEU A 48 -16.470 -2.862 -0.768 1.00 0.00 C ATOM 762 CG LEU A 48 -16.804 -4.346 -0.909 1.00 0.00 C ATOM 763 CD1 LEU A 48 -15.512 -5.145 -1.076 1.00 0.00 C ATOM 764 CD2 LEU A 48 -17.539 -4.825 0.346 1.00 0.00 C ATOM 0 H LEU A 48 -15.078 -0.755 1.257 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.573 -3.519 1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -17.381 -2.288 -0.597 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -16.026 -2.489 -1.691 1.00 0.00 H new ATOM 0 HG LEU A 48 -17.439 -4.494 -1.782 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -15.750 -6.204 -1.177 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -14.986 -4.805 -1.968 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -14.877 -4.997 -0.202 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -17.778 -5.884 0.246 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -16.903 -4.677 1.219 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -18.460 -4.255 0.468 1.00 0.00 H new ATOM 776 N VAL A 49 -13.181 -2.023 0.637 1.00 0.00 N ATOM 777 CA VAL A 49 -11.768 -1.890 0.187 1.00 0.00 C ATOM 778 C VAL A 49 -11.073 -0.857 1.082 1.00 0.00 C ATOM 779 O VAL A 49 -11.144 0.332 0.853 1.00 0.00 O ATOM 780 CB VAL A 49 -11.739 -1.463 -1.298 1.00 0.00 C ATOM 781 CG1 VAL A 49 -10.665 -0.398 -1.554 1.00 0.00 C ATOM 782 CG2 VAL A 49 -11.433 -2.687 -2.164 1.00 0.00 C ATOM 0 H VAL A 49 -13.370 -1.664 1.573 1.00 0.00 H new ATOM 0 HA VAL A 49 -11.241 -2.841 0.270 1.00 0.00 H new ATOM 0 HB VAL A 49 -12.712 -1.041 -1.550 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -10.672 -0.120 -2.608 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -10.873 0.482 -0.946 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -9.686 -0.798 -1.291 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -11.411 -2.394 -3.214 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.464 -3.099 -1.882 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -12.206 -3.441 -2.014 1.00 0.00 H new ATOM 792 N LYS A 50 -10.402 -1.309 2.102 1.00 0.00 N ATOM 793 CA LYS A 50 -9.704 -0.358 3.011 1.00 0.00 C ATOM 794 C LYS A 50 -8.201 -0.420 2.726 1.00 0.00 C ATOM 795 O LYS A 50 -7.671 -1.453 2.366 1.00 0.00 O ATOM 796 CB LYS A 50 -9.969 -0.742 4.474 1.00 0.00 C ATOM 797 CG LYS A 50 -10.235 -2.245 4.578 1.00 0.00 C ATOM 798 CD LYS A 50 -10.385 -2.641 6.048 1.00 0.00 C ATOM 799 CE LYS A 50 -10.521 -4.161 6.154 1.00 0.00 C ATOM 800 NZ LYS A 50 -10.658 -4.547 7.586 1.00 0.00 N ATOM 0 H LYS A 50 -10.306 -2.295 2.346 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.074 0.653 2.841 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -9.112 -0.472 5.091 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -10.825 -0.185 4.856 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.140 -2.503 4.028 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -9.416 -2.802 4.123 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -9.520 -2.302 6.617 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -11.261 -2.156 6.479 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -11.390 -4.500 5.590 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -9.648 -4.647 5.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -10.751 -5.580 7.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -9.816 -4.236 8.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -11.503 -4.094 7.988 1.00 0.00 H new ATOM 814 N TYR A 51 -7.509 0.673 2.881 1.00 0.00 N ATOM 815 CA TYR A 51 -6.041 0.668 2.616 1.00 0.00 C ATOM 816 C TYR A 51 -5.319 1.424 3.733 1.00 0.00 C ATOM 817 O TYR A 51 -5.858 2.336 4.328 1.00 0.00 O ATOM 818 CB TYR A 51 -5.720 1.338 1.266 1.00 0.00 C ATOM 819 CG TYR A 51 -6.984 1.739 0.535 1.00 0.00 C ATOM 820 CD1 TYR A 51 -7.894 2.617 1.130 1.00 0.00 C ATOM 821 CD2 TYR A 51 -7.237 1.235 -0.747 1.00 0.00 C ATOM 822 CE1 TYR A 51 -9.060 2.990 0.446 1.00 0.00 C ATOM 823 CE2 TYR A 51 -8.399 1.610 -1.431 1.00 0.00 C ATOM 824 CZ TYR A 51 -9.311 2.487 -0.834 1.00 0.00 C ATOM 825 OH TYR A 51 -10.456 2.858 -1.508 1.00 0.00 O ATOM 0 H TYR A 51 -7.894 1.569 3.179 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.703 -0.368 2.581 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -5.100 2.218 1.433 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -5.141 0.653 0.646 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.699 3.009 2.117 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.535 0.556 -1.208 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -9.764 3.666 0.908 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.592 1.222 -2.420 1.00 0.00 H new ATOM 0 HH TYR A 51 -11.243 2.573 -0.998 1.00 0.00 H new ATOM 835 N VAL A 52 -4.100 1.050 4.019 1.00 0.00 N ATOM 836 CA VAL A 52 -3.333 1.744 5.097 1.00 0.00 C ATOM 837 C VAL A 52 -1.917 2.025 4.594 1.00 0.00 C ATOM 838 O VAL A 52 -1.264 1.158 4.049 1.00 0.00 O ATOM 839 CB VAL A 52 -3.267 0.855 6.340 1.00 0.00 C ATOM 840 CG1 VAL A 52 -2.484 -0.422 6.023 1.00 0.00 C ATOM 841 CG2 VAL A 52 -2.562 1.615 7.466 1.00 0.00 C ATOM 0 H VAL A 52 -3.601 0.293 3.552 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.828 2.680 5.355 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.278 0.590 6.649 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -2.440 -1.052 6.912 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.982 -0.964 5.219 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.472 -0.161 5.713 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.512 0.985 8.354 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.552 1.878 7.151 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.119 2.524 7.696 1.00 0.00 H new ATOM 851 N CYS A 53 -1.437 3.230 4.750 1.00 0.00 N ATOM 852 CA CYS A 53 -0.074 3.538 4.249 1.00 0.00 C ATOM 853 C CYS A 53 0.925 3.648 5.403 1.00 0.00 C ATOM 854 O CYS A 53 0.561 3.693 6.561 1.00 0.00 O ATOM 855 CB CYS A 53 -0.097 4.857 3.477 1.00 0.00 C ATOM 856 SG CYS A 53 -1.039 6.100 4.396 1.00 0.00 S ATOM 0 H CYS A 53 -1.927 4.004 5.198 1.00 0.00 H new ATOM 0 HA CYS A 53 0.239 2.725 3.594 1.00 0.00 H new ATOM 0 HB2 CYS A 53 0.921 5.209 3.313 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.543 4.704 2.494 1.00 0.00 H new ATOM 861 N CYS A 54 2.190 3.702 5.078 1.00 0.00 N ATOM 862 CA CYS A 54 3.242 3.819 6.126 1.00 0.00 C ATOM 863 C CYS A 54 4.123 5.031 5.802 1.00 0.00 C ATOM 864 O CYS A 54 4.189 5.475 4.669 1.00 0.00 O ATOM 865 CB CYS A 54 4.091 2.537 6.138 1.00 0.00 C ATOM 866 SG CYS A 54 5.680 2.836 6.961 1.00 0.00 S ATOM 0 H CYS A 54 2.541 3.670 4.121 1.00 0.00 H new ATOM 0 HA CYS A 54 2.787 3.951 7.108 1.00 0.00 H new ATOM 0 HB2 CYS A 54 3.552 1.742 6.653 1.00 0.00 H new ATOM 0 HB3 CYS A 54 4.262 2.197 5.117 1.00 0.00 H new ATOM 871 N ASN A 55 4.791 5.571 6.789 1.00 0.00 N ATOM 872 CA ASN A 55 5.662 6.759 6.540 1.00 0.00 C ATOM 873 C ASN A 55 6.958 6.672 7.366 1.00 0.00 C ATOM 874 O ASN A 55 7.926 7.347 7.076 1.00 0.00 O ATOM 875 CB ASN A 55 4.903 8.031 6.924 1.00 0.00 C ATOM 876 CG ASN A 55 5.858 9.225 6.895 1.00 0.00 C ATOM 877 OD1 ASN A 55 6.776 9.303 7.687 1.00 0.00 O ATOM 878 ND2 ASN A 55 5.681 10.164 6.007 1.00 0.00 N ATOM 0 H ASN A 55 4.771 5.242 7.754 1.00 0.00 H new ATOM 0 HA ASN A 55 5.925 6.782 5.482 1.00 0.00 H new ATOM 0 HB2 ASN A 55 4.076 8.196 6.233 1.00 0.00 H new ATOM 0 HB3 ASN A 55 4.470 7.922 7.918 1.00 0.00 H new ATOM 0 HD21 ASN A 55 6.313 10.964 5.978 1.00 0.00 H new ATOM 0 HD22 ASN A 55 4.910 10.098 5.342 1.00 0.00 H new ATOM 885 N THR A 56 6.992 5.862 8.394 1.00 0.00 N ATOM 886 CA THR A 56 8.231 5.759 9.223 1.00 0.00 C ATOM 887 C THR A 56 9.150 4.672 8.660 1.00 0.00 C ATOM 888 O THR A 56 9.908 4.054 9.382 1.00 0.00 O ATOM 889 CB THR A 56 7.851 5.398 10.661 1.00 0.00 C ATOM 890 OG1 THR A 56 9.032 5.162 11.415 1.00 0.00 O ATOM 891 CG2 THR A 56 6.987 4.136 10.658 1.00 0.00 C ATOM 0 H THR A 56 6.218 5.269 8.694 1.00 0.00 H new ATOM 0 HA THR A 56 8.752 6.716 9.204 1.00 0.00 H new ATOM 0 HB THR A 56 7.291 6.220 11.108 1.00 0.00 H new ATOM 0 HG1 THR A 56 9.501 4.382 11.053 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.716 3.878 11.682 1.00 0.00 H new ATOM 0 HG22 THR A 56 6.082 4.316 10.077 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.546 3.313 10.213 1.00 0.00 H new ATOM 899 N ASP A 57 9.093 4.429 7.381 1.00 0.00 N ATOM 900 CA ASP A 57 9.968 3.378 6.787 1.00 0.00 C ATOM 901 C ASP A 57 9.681 2.038 7.468 1.00 0.00 C ATOM 902 O ASP A 57 9.149 1.993 8.556 1.00 0.00 O ATOM 903 CB ASP A 57 11.436 3.758 6.994 1.00 0.00 C ATOM 904 CG ASP A 57 12.220 3.491 5.708 1.00 0.00 C ATOM 905 OD1 ASP A 57 11.837 4.027 4.681 1.00 0.00 O ATOM 906 OD2 ASP A 57 13.191 2.754 5.771 1.00 0.00 O ATOM 0 H ASP A 57 8.481 4.910 6.722 1.00 0.00 H new ATOM 0 HA ASP A 57 9.766 3.293 5.719 1.00 0.00 H new ATOM 0 HB2 ASP A 57 11.515 4.810 7.268 1.00 0.00 H new ATOM 0 HB3 ASP A 57 11.859 3.181 7.817 1.00 0.00 H new ATOM 911 N ARG A 58 10.025 0.953 6.823 1.00 0.00 N ATOM 912 CA ARG A 58 9.773 -0.409 7.403 1.00 0.00 C ATOM 913 C ARG A 58 8.346 -0.832 7.084 1.00 0.00 C ATOM 914 O ARG A 58 8.114 -1.802 6.390 1.00 0.00 O ATOM 915 CB ARG A 58 9.979 -0.412 8.923 1.00 0.00 C ATOM 916 CG ARG A 58 9.951 -1.856 9.440 1.00 0.00 C ATOM 917 CD ARG A 58 10.858 -2.736 8.577 1.00 0.00 C ATOM 918 NE ARG A 58 12.210 -2.117 8.490 1.00 0.00 N ATOM 919 CZ ARG A 58 13.058 -2.270 9.469 1.00 0.00 C ATOM 920 NH1 ARG A 58 12.860 -1.656 10.604 1.00 0.00 N ATOM 921 NH2 ARG A 58 14.100 -3.039 9.317 1.00 0.00 N ATOM 0 H ARG A 58 10.475 0.949 5.908 1.00 0.00 H new ATOM 0 HA ARG A 58 10.482 -1.109 6.962 1.00 0.00 H new ATOM 0 HB2 ARG A 58 10.931 0.057 9.173 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.198 0.174 9.408 1.00 0.00 H new ATOM 0 HG2 ARG A 58 10.281 -1.886 10.478 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.931 -2.239 9.419 1.00 0.00 H new ATOM 0 HD2 ARG A 58 10.930 -3.735 9.007 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.432 -2.848 7.580 1.00 0.00 H new ATOM 0 HE ARG A 58 12.472 -1.575 7.667 1.00 0.00 H new ATOM 0 HH11 ARG A 58 12.043 -1.058 10.724 1.00 0.00 H new ATOM 0 HH12 ARG A 58 13.522 -1.775 11.370 1.00 0.00 H new ATOM 0 HH21 ARG A 58 14.253 -3.522 8.432 1.00 0.00 H new ATOM 0 HH22 ARG A 58 14.762 -3.158 10.084 1.00 0.00 H new ATOM 935 N CYS A 59 7.384 -0.096 7.560 1.00 0.00 N ATOM 936 CA CYS A 59 5.968 -0.442 7.253 1.00 0.00 C ATOM 937 C CYS A 59 5.632 0.087 5.856 1.00 0.00 C ATOM 938 O CYS A 59 4.490 0.094 5.439 1.00 0.00 O ATOM 939 CB CYS A 59 5.016 0.177 8.290 1.00 0.00 C ATOM 940 SG CYS A 59 5.534 1.861 8.724 1.00 0.00 S ATOM 0 H CYS A 59 7.514 0.728 8.147 1.00 0.00 H new ATOM 0 HA CYS A 59 5.844 -1.524 7.288 1.00 0.00 H new ATOM 0 HB2 CYS A 59 4.001 0.196 7.892 1.00 0.00 H new ATOM 0 HB3 CYS A 59 4.995 -0.443 9.186 1.00 0.00 H new ATOM 945 N ASN A 60 6.627 0.522 5.124 1.00 0.00 N ATOM 946 CA ASN A 60 6.385 1.038 3.754 1.00 0.00 C ATOM 947 C ASN A 60 6.494 -0.135 2.781 1.00 0.00 C ATOM 948 O ASN A 60 5.519 -0.417 2.107 1.00 0.00 O ATOM 949 CB ASN A 60 7.455 2.083 3.417 1.00 0.00 C ATOM 950 CG ASN A 60 6.815 3.360 2.874 1.00 0.00 C ATOM 951 OD1 ASN A 60 7.084 3.757 1.757 1.00 0.00 O ATOM 952 ND2 ASN A 60 5.989 4.033 3.621 1.00 0.00 N ATOM 953 OXT ASN A 60 7.553 -0.739 2.739 1.00 0.00 O ATOM 0 H ASN A 60 7.602 0.539 5.424 1.00 0.00 H new ATOM 0 HA ASN A 60 5.399 1.497 3.683 1.00 0.00 H new ATOM 0 HB2 ASN A 60 8.038 2.314 4.309 1.00 0.00 H new ATOM 0 HB3 ASN A 60 8.148 1.676 2.680 1.00 0.00 H new ATOM 0 HD21 ASN A 60 5.568 4.893 3.269 1.00 0.00 H new ATOM 0 HD22 ASN A 60 5.763 3.701 4.558 1.00 0.00 H new