USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 299 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 8 THR OG1 : rot 180:sc= 0.479 USER MOD Set 1.2: A 9 SER OG : rot 55:sc= 0.519 USER MOD Single : A 1 THR N :NH3+ -150:sc= 0.0908 (180deg=-0.092) USER MOD Single : A 1 THR OG1 : rot 178:sc= 1.29 USER MOD Single : A 6 LYS NZ :NH3+ 164:sc= 1.21 (180deg=1.05) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 1.19 K(o=1.2,f=-9!) USER MOD Single : A 18 LYS NZ :NH3+ 167:sc= 2.36 (180deg=2.26) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0.2) USER MOD Single : A 28 LYS NZ :NH3+ -152:sc= 1.2 (180deg=1.04) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.548 K(o=0.55,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -135:sc= 1.08 (180deg=0.379) USER MOD Single : A 35 LYS NZ :NH3+ -169:sc= 2.21 (180deg=1.81) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.43 X(o=-0.43,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.766 -2.191 -1.213 1.00 1.00 N ATOM 2 CA THR A 1 1.925 -1.522 -2.280 1.00 1.00 C ATOM 3 C THR A 1 2.696 -0.381 -2.892 1.00 1.00 C ATOM 4 O THR A 1 3.486 0.235 -2.197 1.00 1.00 O ATOM 5 CB THR A 1 0.644 -0.946 -1.658 1.00 1.00 C ATOM 6 OG1 THR A 1 0.941 -0.253 -0.449 1.00 1.00 O ATOM 7 CG2 THR A 1 -0.297 -2.083 -1.270 1.00 1.00 C ATOM 0 H1 THR A 1 2.513 -3.198 -1.153 1.00 1.00 H new ATOM 0 H2 THR A 1 3.773 -2.101 -1.457 1.00 1.00 H new ATOM 0 H3 THR A 1 2.590 -1.734 -0.295 1.00 1.00 H new ATOM 0 HA THR A 1 1.674 -2.265 -3.037 1.00 1.00 H new ATOM 0 HB THR A 1 0.195 -0.278 -2.393 1.00 1.00 H new ATOM 0 HG1 THR A 1 0.119 0.135 -0.084 1.00 1.00 H new ATOM 0 HG21 THR A 1 -1.204 -1.670 -0.829 1.00 1.00 H new ATOM 0 HG22 THR A 1 -0.555 -2.661 -2.158 1.00 1.00 H new ATOM 0 HG23 THR A 1 0.195 -2.732 -0.546 1.00 1.00 H new ATOM 17 N VAL A 2 2.530 -0.102 -4.199 1.00 1.00 N ATOM 18 CA VAL A 2 3.162 1.015 -4.858 1.00 1.00 C ATOM 19 C VAL A 2 2.244 1.291 -6.020 1.00 1.00 C ATOM 20 O VAL A 2 1.900 0.394 -6.778 1.00 1.00 O ATOM 21 CB VAL A 2 4.542 0.770 -5.478 1.00 1.00 C ATOM 22 CG1 VAL A 2 5.150 2.108 -5.948 1.00 1.00 C ATOM 23 CG2 VAL A 2 5.523 0.081 -4.510 1.00 1.00 C ATOM 0 H VAL A 2 1.944 -0.662 -4.818 1.00 1.00 H new ATOM 0 HA VAL A 2 3.315 1.794 -4.111 1.00 1.00 H new ATOM 0 HB VAL A 2 4.391 0.098 -6.322 1.00 1.00 H new ATOM 0 HG11 VAL A 2 6.131 1.927 -6.388 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.497 2.563 -6.693 1.00 1.00 H new ATOM 0 HG13 VAL A 2 5.253 2.780 -5.096 1.00 1.00 H new ATOM 0 HG21 VAL A 2 6.482 -0.065 -5.007 1.00 1.00 H new ATOM 0 HG22 VAL A 2 5.663 0.706 -3.628 1.00 1.00 H new ATOM 0 HG23 VAL A 2 5.119 -0.886 -4.210 1.00 1.00 H new ATOM 33 N ILE A 3 1.805 2.533 -6.168 1.00 1.00 N ATOM 34 CA ILE A 3 1.254 3.110 -7.330 1.00 1.00 C ATOM 35 C ILE A 3 1.933 4.451 -7.408 1.00 1.00 C ATOM 36 O ILE A 3 2.395 4.991 -6.404 1.00 1.00 O ATOM 37 CB ILE A 3 -0.238 3.360 -7.211 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.868 2.748 -5.926 1.00 1.00 C ATOM 39 CG2 ILE A 3 -0.801 2.773 -8.508 1.00 1.00 C ATOM 40 CD1 ILE A 3 -2.405 2.755 -5.923 1.00 1.00 C ATOM 0 H ILE A 3 1.840 3.199 -5.396 1.00 1.00 H new ATOM 0 HA ILE A 3 1.397 2.456 -8.191 1.00 1.00 H new ATOM 0 HB ILE A 3 -0.475 4.418 -7.099 1.00 1.00 H new ATOM 0 HG12 ILE A 3 -0.519 1.721 -5.815 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.510 3.302 -5.058 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -1.883 2.901 -8.526 1.00 1.00 H new ATOM 0 HG22 ILE A 3 -0.360 3.288 -9.362 1.00 1.00 H new ATOM 0 HG23 ILE A 3 -0.561 1.711 -8.561 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.769 2.313 -4.996 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -2.764 3.781 -6.001 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -2.773 2.176 -6.770 1.00 1.00 H new ATOM 52 N ASP A 4 1.899 5.043 -8.599 1.00 1.00 N ATOM 53 CA ASP A 4 2.113 6.439 -8.853 1.00 1.00 C ATOM 54 C ASP A 4 0.786 7.034 -9.274 1.00 1.00 C ATOM 55 O ASP A 4 0.587 7.518 -10.389 1.00 1.00 O ATOM 56 CB ASP A 4 3.266 6.755 -9.852 1.00 1.00 C ATOM 57 CG ASP A 4 3.626 8.224 -9.765 1.00 1.00 C ATOM 58 OD1 ASP A 4 3.811 8.715 -8.625 1.00 1.00 O ATOM 59 OD2 ASP A 4 3.730 8.934 -10.802 1.00 1.00 O ATOM 0 H ASP A 4 1.709 4.518 -9.453 1.00 1.00 H new ATOM 0 HA ASP A 4 2.467 6.906 -7.934 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.138 6.142 -9.622 1.00 1.00 H new ATOM 0 HB3 ASP A 4 2.959 6.505 -10.868 1.00 1.00 H new ATOM 64 N VAL A 5 -0.167 7.032 -8.336 1.00 1.00 N ATOM 65 CA VAL A 5 -1.319 7.900 -8.421 1.00 1.00 C ATOM 66 C VAL A 5 -0.881 9.217 -7.832 1.00 1.00 C ATOM 67 O VAL A 5 -0.610 9.338 -6.635 1.00 1.00 O ATOM 68 CB VAL A 5 -2.569 7.401 -7.720 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.697 8.440 -7.901 1.00 1.00 C ATOM 70 CG2 VAL A 5 -2.990 6.059 -8.337 1.00 1.00 C ATOM 0 H VAL A 5 -0.152 6.432 -7.511 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.622 7.964 -9.466 1.00 1.00 H new ATOM 0 HB VAL A 5 -2.373 7.262 -6.657 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.599 8.089 -7.400 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -3.388 9.391 -7.468 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.901 8.574 -8.963 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -3.888 5.695 -7.838 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -3.195 6.195 -9.399 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -2.186 5.333 -8.213 1.00 1.00 H new ATOM 80 N LYS A 6 -0.737 10.216 -8.707 1.00 1.00 N ATOM 81 CA LYS A 6 -0.270 11.533 -8.380 1.00 1.00 C ATOM 82 C LYS A 6 -1.455 12.439 -8.193 1.00 1.00 C ATOM 83 O LYS A 6 -2.370 12.515 -9.012 1.00 1.00 O ATOM 84 CB LYS A 6 0.806 12.110 -9.333 1.00 1.00 C ATOM 85 CG LYS A 6 0.618 11.975 -10.866 1.00 1.00 C ATOM 86 CD LYS A 6 0.610 10.518 -11.377 1.00 1.00 C ATOM 87 CE LYS A 6 1.142 10.225 -12.783 1.00 1.00 C ATOM 88 NZ LYS A 6 2.614 10.202 -12.774 1.00 1.00 N ATOM 0 H LYS A 6 -0.956 10.108 -9.697 1.00 1.00 H new ATOM 0 HA LYS A 6 0.278 11.458 -7.441 1.00 1.00 H new ATOM 0 HB2 LYS A 6 0.906 13.172 -9.108 1.00 1.00 H new ATOM 0 HB3 LYS A 6 1.755 11.639 -9.077 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -0.320 12.453 -11.149 1.00 1.00 H new ATOM 0 HG3 LYS A 6 1.417 12.520 -11.368 1.00 1.00 H new ATOM 0 HD2 LYS A 6 1.189 9.919 -10.674 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -0.418 10.158 -11.332 1.00 1.00 H new ATOM 0 HE2 LYS A 6 0.758 9.267 -13.133 1.00 1.00 H new ATOM 0 HE3 LYS A 6 0.787 10.984 -13.480 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 2.959 9.745 -13.642 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 2.976 11.176 -12.728 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 2.948 9.669 -11.946 1.00 1.00 H new ATOM 102 N CYS A 7 -1.488 13.054 -7.011 1.00 1.00 N ATOM 103 CA CYS A 7 -2.725 13.518 -6.436 1.00 1.00 C ATOM 104 C CYS A 7 -2.655 14.795 -5.640 1.00 1.00 C ATOM 105 O CYS A 7 -1.615 15.230 -5.150 1.00 1.00 O ATOM 106 CB CYS A 7 -3.315 12.422 -5.502 1.00 1.00 C ATOM 107 SG CYS A 7 -2.107 11.599 -4.406 1.00 1.00 S ATOM 0 H CYS A 7 -0.663 13.237 -6.441 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.350 13.730 -7.303 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -4.092 12.873 -4.885 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.797 11.664 -6.118 1.00 1.00 H new ATOM 112 N THR A 8 -3.851 15.368 -5.438 1.00 1.00 N ATOM 113 CA THR A 8 -4.174 16.249 -4.329 1.00 1.00 C ATOM 114 C THR A 8 -4.901 15.477 -3.261 1.00 1.00 C ATOM 115 O THR A 8 -4.756 15.678 -2.058 1.00 1.00 O ATOM 116 CB THR A 8 -5.033 17.458 -4.716 1.00 1.00 C ATOM 117 OG1 THR A 8 -6.294 17.099 -5.277 1.00 1.00 O ATOM 118 CG2 THR A 8 -4.295 18.267 -5.789 1.00 1.00 C ATOM 0 H THR A 8 -4.639 15.220 -6.068 1.00 1.00 H new ATOM 0 HA THR A 8 -3.218 16.634 -3.973 1.00 1.00 H new ATOM 0 HB THR A 8 -5.205 18.018 -3.797 1.00 1.00 H new ATOM 0 HG1 THR A 8 -6.795 17.911 -5.501 1.00 1.00 H new ATOM 0 HG21 THR A 8 -4.897 19.130 -6.072 1.00 1.00 H new ATOM 0 HG22 THR A 8 -3.337 18.606 -5.394 1.00 1.00 H new ATOM 0 HG23 THR A 8 -4.125 17.640 -6.664 1.00 1.00 H new ATOM 126 N SER A 9 -5.729 14.545 -3.723 1.00 1.00 N ATOM 127 CA SER A 9 -6.856 14.018 -2.986 1.00 1.00 C ATOM 128 C SER A 9 -6.696 12.542 -2.709 1.00 1.00 C ATOM 129 O SER A 9 -6.109 11.830 -3.525 1.00 1.00 O ATOM 130 CB SER A 9 -8.150 14.150 -3.822 1.00 1.00 C ATOM 131 OG SER A 9 -8.492 15.515 -4.031 1.00 1.00 O ATOM 0 H SER A 9 -5.625 14.128 -4.648 1.00 1.00 H new ATOM 0 HA SER A 9 -6.908 14.584 -2.056 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.017 13.655 -4.784 1.00 1.00 H new ATOM 0 HB3 SER A 9 -8.968 13.641 -3.312 1.00 1.00 H new ATOM 0 HG SER A 9 -7.734 15.983 -4.439 1.00 1.00 H new ATOM 137 N PRO A 10 -7.238 11.981 -1.630 1.00 1.00 N ATOM 138 CA PRO A 10 -7.278 10.529 -1.447 1.00 1.00 C ATOM 139 C PRO A 10 -8.180 9.861 -2.459 1.00 1.00 C ATOM 140 O PRO A 10 -7.873 8.765 -2.919 1.00 1.00 O ATOM 141 CB PRO A 10 -7.815 10.372 -0.011 1.00 1.00 C ATOM 142 CG PRO A 10 -8.618 11.648 0.259 1.00 1.00 C ATOM 143 CD PRO A 10 -7.845 12.710 -0.508 1.00 1.00 C ATOM 0 HA PRO A 10 -6.307 10.055 -1.592 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -8.442 9.485 0.080 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -7.000 10.261 0.704 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -9.645 11.561 -0.096 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -8.668 11.876 1.324 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -8.503 13.504 -0.860 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -7.086 13.179 0.118 1.00 1.00 H new ATOM 151 N LYS A 11 -9.283 10.527 -2.860 1.00 1.00 N ATOM 152 CA LYS A 11 -10.301 9.993 -3.744 1.00 1.00 C ATOM 153 C LYS A 11 -9.740 9.488 -5.056 1.00 1.00 C ATOM 154 O LYS A 11 -10.061 8.393 -5.509 1.00 1.00 O ATOM 155 CB LYS A 11 -11.428 11.039 -3.980 1.00 1.00 C ATOM 156 CG LYS A 11 -12.641 10.479 -4.747 1.00 1.00 C ATOM 157 CD LYS A 11 -13.862 11.423 -4.794 1.00 1.00 C ATOM 158 CE LYS A 11 -13.670 12.667 -5.671 1.00 1.00 C ATOM 159 NZ LYS A 11 -14.926 13.458 -5.732 1.00 1.00 N ATOM 0 H LYS A 11 -9.482 11.481 -2.559 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.728 9.125 -3.242 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -11.764 11.422 -3.016 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -11.018 11.884 -4.533 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -12.335 10.251 -5.768 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -12.943 9.538 -4.287 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -14.723 10.865 -5.161 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -14.098 11.742 -3.779 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -12.865 13.282 -5.269 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -13.372 12.368 -6.676 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -14.779 14.297 -6.329 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -15.685 12.873 -6.136 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -15.194 13.759 -4.773 1.00 1.00 H new ATOM 173 N GLN A 12 -8.792 10.258 -5.622 1.00 1.00 N ATOM 174 CA GLN A 12 -8.086 9.935 -6.858 1.00 1.00 C ATOM 175 C GLN A 12 -7.408 8.578 -6.849 1.00 1.00 C ATOM 176 O GLN A 12 -7.273 7.914 -7.869 1.00 1.00 O ATOM 177 CB GLN A 12 -6.995 10.996 -7.156 1.00 1.00 C ATOM 178 CG GLN A 12 -7.537 12.389 -7.533 1.00 1.00 C ATOM 179 CD GLN A 12 -6.385 13.392 -7.605 1.00 1.00 C ATOM 180 OE1 GLN A 12 -6.016 13.984 -6.589 1.00 1.00 O ATOM 181 NE2 GLN A 12 -5.783 13.565 -8.800 1.00 1.00 N ATOM 0 H GLN A 12 -8.494 11.144 -5.214 1.00 1.00 H new ATOM 0 HA GLN A 12 -8.860 9.922 -7.625 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -6.355 11.095 -6.279 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -6.367 10.633 -7.970 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -8.050 12.342 -8.493 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -8.270 12.716 -6.795 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -6.118 13.056 -9.618 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -4.993 14.204 -8.885 1.00 1.00 H new ATOM 190 N CYS A 13 -6.977 8.141 -5.664 1.00 1.00 N ATOM 191 CA CYS A 13 -6.253 6.905 -5.505 1.00 1.00 C ATOM 192 C CYS A 13 -7.127 5.776 -5.005 1.00 1.00 C ATOM 193 O CYS A 13 -6.713 4.618 -4.991 1.00 1.00 O ATOM 194 CB CYS A 13 -5.106 7.172 -4.526 1.00 1.00 C ATOM 195 SG CYS A 13 -3.928 5.799 -4.351 1.00 1.00 S ATOM 0 H CYS A 13 -7.128 8.646 -4.791 1.00 1.00 H new ATOM 0 HA CYS A 13 -5.879 6.582 -6.476 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -4.564 8.059 -4.854 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -5.527 7.400 -3.547 1.00 1.00 H new ATOM 200 N LEU A 14 -8.374 6.058 -4.588 1.00 1.00 N ATOM 201 CA LEU A 14 -9.176 5.055 -3.906 1.00 1.00 C ATOM 202 C LEU A 14 -9.597 3.894 -4.819 1.00 1.00 C ATOM 203 O LEU A 14 -9.338 2.747 -4.443 1.00 1.00 O ATOM 204 CB LEU A 14 -10.303 5.713 -3.059 1.00 1.00 C ATOM 205 CG LEU A 14 -11.007 4.826 -1.998 1.00 1.00 C ATOM 206 CD1 LEU A 14 -12.035 3.847 -2.589 1.00 1.00 C ATOM 207 CD2 LEU A 14 -10.018 4.083 -1.082 1.00 1.00 C ATOM 0 H LEU A 14 -8.833 6.960 -4.713 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.545 4.551 -3.173 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -9.880 6.578 -2.548 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -11.064 6.088 -3.743 1.00 1.00 H new ATOM 0 HG LEU A 14 -11.562 5.536 -1.385 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -12.484 3.262 -1.786 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -12.813 4.406 -3.109 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -11.538 3.177 -3.291 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -10.571 3.480 -0.362 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -9.381 3.435 -1.684 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -9.400 4.807 -0.550 1.00 1.00 H new ATOM 219 N PRO A 15 -10.150 4.069 -6.024 1.00 1.00 N ATOM 220 CA PRO A 15 -10.374 2.961 -6.950 1.00 1.00 C ATOM 221 C PRO A 15 -9.133 2.152 -7.340 1.00 1.00 C ATOM 222 O PRO A 15 -9.295 0.934 -7.313 1.00 1.00 O ATOM 223 CB PRO A 15 -11.095 3.599 -8.153 1.00 1.00 C ATOM 224 CG PRO A 15 -11.759 4.850 -7.567 1.00 1.00 C ATOM 225 CD PRO A 15 -10.753 5.311 -6.513 1.00 1.00 C ATOM 0 HA PRO A 15 -10.970 2.186 -6.467 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -10.395 3.854 -8.948 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -11.832 2.920 -8.583 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -11.925 5.613 -8.328 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -12.730 4.623 -7.126 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -10.003 5.976 -6.942 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -11.242 5.860 -5.708 1.00 1.00 H new ATOM 233 N PRO A 16 -7.923 2.632 -7.680 1.00 1.00 N ATOM 234 CA PRO A 16 -6.785 1.750 -7.933 1.00 1.00 C ATOM 235 C PRO A 16 -6.298 1.046 -6.691 1.00 1.00 C ATOM 236 O PRO A 16 -5.922 -0.113 -6.735 1.00 1.00 O ATOM 237 CB PRO A 16 -5.691 2.660 -8.516 1.00 1.00 C ATOM 238 CG PRO A 16 -6.150 4.094 -8.240 1.00 1.00 C ATOM 239 CD PRO A 16 -7.670 3.988 -8.162 1.00 1.00 C ATOM 0 HA PRO A 16 -7.067 0.947 -8.614 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.727 2.461 -8.048 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -5.568 2.488 -9.585 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.729 4.476 -7.310 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.838 4.773 -9.034 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -8.085 4.733 -7.483 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -8.129 4.154 -9.137 1.00 1.00 H new ATOM 247 N CYS A 17 -6.301 1.719 -5.540 1.00 1.00 N ATOM 248 CA CYS A 17 -5.910 1.144 -4.276 1.00 1.00 C ATOM 249 C CYS A 17 -6.754 -0.071 -3.935 1.00 1.00 C ATOM 250 O CYS A 17 -6.287 -1.168 -3.642 1.00 1.00 O ATOM 251 CB CYS A 17 -5.993 2.196 -3.144 1.00 1.00 C ATOM 252 SG CYS A 17 -5.370 1.636 -1.532 1.00 1.00 S ATOM 0 H CYS A 17 -6.583 2.697 -5.471 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.874 0.817 -4.370 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -5.431 3.080 -3.447 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -7.032 2.503 -3.029 1.00 1.00 H new ATOM 257 N LYS A 18 -8.067 0.086 -4.049 1.00 1.00 N ATOM 258 CA LYS A 18 -9.033 -0.969 -3.902 1.00 1.00 C ATOM 259 C LYS A 18 -9.069 -1.991 -5.034 1.00 1.00 C ATOM 260 O LYS A 18 -9.723 -3.030 -4.935 1.00 1.00 O ATOM 261 CB LYS A 18 -10.406 -0.286 -3.659 1.00 1.00 C ATOM 262 CG LYS A 18 -11.651 -1.169 -3.470 1.00 1.00 C ATOM 263 CD LYS A 18 -11.657 -2.009 -2.181 1.00 1.00 C ATOM 264 CE LYS A 18 -12.019 -3.479 -2.417 1.00 1.00 C ATOM 265 NZ LYS A 18 -10.819 -4.234 -2.822 1.00 1.00 N ATOM 0 H LYS A 18 -8.493 0.990 -4.254 1.00 1.00 H new ATOM 0 HA LYS A 18 -8.742 -1.590 -3.054 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.310 0.342 -2.773 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.598 0.378 -4.502 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -12.535 -0.532 -3.476 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.736 -1.840 -4.325 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -10.673 -1.955 -1.716 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.367 -1.576 -1.477 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -12.440 -3.909 -1.508 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -12.784 -3.554 -3.189 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.016 -5.254 -2.767 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -10.564 -3.983 -3.798 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -10.030 -3.999 -2.187 1.00 1.00 H new ATOM 279 N ALA A 19 -8.345 -1.750 -6.130 1.00 1.00 N ATOM 280 CA ALA A 19 -8.407 -2.567 -7.330 1.00 1.00 C ATOM 281 C ALA A 19 -7.778 -3.921 -7.118 1.00 1.00 C ATOM 282 O ALA A 19 -8.358 -4.979 -7.331 1.00 1.00 O ATOM 283 CB ALA A 19 -7.662 -1.871 -8.483 1.00 1.00 C ATOM 0 H ALA A 19 -7.692 -0.970 -6.203 1.00 1.00 H new ATOM 0 HA ALA A 19 -9.462 -2.697 -7.573 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -7.715 -2.492 -9.377 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -8.124 -0.905 -8.684 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -6.618 -1.723 -8.205 1.00 1.00 H new ATOM 289 N GLN A 20 -6.523 -3.852 -6.673 1.00 1.00 N ATOM 290 CA GLN A 20 -5.637 -4.953 -6.501 1.00 1.00 C ATOM 291 C GLN A 20 -4.842 -4.863 -5.222 1.00 1.00 C ATOM 292 O GLN A 20 -4.364 -5.869 -4.706 1.00 1.00 O ATOM 293 CB GLN A 20 -4.685 -5.125 -7.714 1.00 1.00 C ATOM 294 CG GLN A 20 -3.764 -3.909 -7.996 1.00 1.00 C ATOM 295 CD GLN A 20 -2.772 -4.174 -9.129 1.00 1.00 C ATOM 296 OE1 GLN A 20 -1.558 -4.084 -8.964 1.00 1.00 O ATOM 297 NE2 GLN A 20 -3.292 -4.499 -10.331 1.00 1.00 N ATOM 0 H GLN A 20 -6.094 -2.964 -6.414 1.00 1.00 H new ATOM 0 HA GLN A 20 -6.271 -5.837 -6.434 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -4.062 -6.004 -7.547 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -5.284 -5.323 -8.603 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -4.377 -3.044 -8.250 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -3.215 -3.655 -7.089 1.00 1.00 H new ATOM 0 HE21 GLN A 20 -4.303 -4.569 -10.447 1.00 1.00 H new ATOM 0 HE22 GLN A 20 -2.674 -4.675 -11.123 1.00 1.00 H new ATOM 306 N PHE A 21 -4.656 -3.656 -4.652 1.00 1.00 N ATOM 307 CA PHE A 21 -3.709 -3.476 -3.593 1.00 1.00 C ATOM 308 C PHE A 21 -4.262 -3.813 -2.222 1.00 1.00 C ATOM 309 O PHE A 21 -3.487 -4.108 -1.316 1.00 1.00 O ATOM 310 CB PHE A 21 -3.190 -2.032 -3.650 1.00 1.00 C ATOM 311 CG PHE A 21 -2.276 -1.827 -4.826 1.00 1.00 C ATOM 312 CD1 PHE A 21 -1.113 -2.600 -4.988 1.00 1.00 C ATOM 313 CD2 PHE A 21 -2.599 -0.877 -5.810 1.00 1.00 C ATOM 314 CE1 PHE A 21 -0.292 -2.429 -6.110 1.00 1.00 C ATOM 315 CE2 PHE A 21 -1.784 -0.707 -6.935 1.00 1.00 C ATOM 316 CZ PHE A 21 -0.629 -1.481 -7.080 1.00 1.00 C ATOM 0 H PHE A 21 -5.158 -2.810 -4.923 1.00 1.00 H new ATOM 0 HA PHE A 21 -2.891 -4.180 -3.745 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -4.032 -1.343 -3.716 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -2.658 -1.798 -2.728 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -0.850 -3.333 -4.240 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -3.486 -0.271 -5.697 1.00 1.00 H new ATOM 0 HE1 PHE A 21 0.599 -3.028 -6.225 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -2.047 0.020 -7.689 1.00 1.00 H new ATOM 0 HZ PHE A 21 0.005 -1.346 -7.944 1.00 1.00 H new ATOM 326 N GLY A 22 -5.594 -3.837 -2.021 1.00 1.00 N ATOM 327 CA GLY A 22 -6.064 -4.619 -0.891 1.00 1.00 C ATOM 328 C GLY A 22 -7.549 -4.774 -0.741 1.00 1.00 C ATOM 329 O GLY A 22 -8.363 -4.298 -1.532 1.00 1.00 O ATOM 0 H GLY A 22 -6.303 -3.363 -2.581 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -5.625 -5.614 -0.962 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -5.677 -4.164 0.021 1.00 1.00 H new ATOM 333 N ILE A 23 -7.944 -5.508 0.303 1.00 1.00 N ATOM 334 CA ILE A 23 -9.294 -5.921 0.578 1.00 1.00 C ATOM 335 C ILE A 23 -10.172 -4.771 1.007 1.00 1.00 C ATOM 336 O ILE A 23 -11.188 -4.480 0.380 1.00 1.00 O ATOM 337 CB ILE A 23 -9.304 -7.124 1.527 1.00 1.00 C ATOM 338 CG1 ILE A 23 -10.748 -7.610 1.763 1.00 1.00 C ATOM 339 CG2 ILE A 23 -8.541 -6.871 2.850 1.00 1.00 C ATOM 340 CD1 ILE A 23 -10.832 -8.994 2.416 1.00 1.00 C ATOM 0 H ILE A 23 -7.285 -5.840 1.007 1.00 1.00 H new ATOM 0 HA ILE A 23 -9.750 -6.265 -0.350 1.00 1.00 H new ATOM 0 HB ILE A 23 -8.751 -7.925 1.036 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -11.267 -6.888 2.394 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -11.274 -7.635 0.809 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -8.589 -7.764 3.474 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -7.499 -6.637 2.630 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -8.997 -6.034 3.379 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -11.878 -9.270 2.551 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -10.343 -9.728 1.776 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -10.335 -8.969 3.386 1.00 1.00 H new ATOM 352 N ARG A 24 -9.759 -4.063 2.055 1.00 1.00 N ATOM 353 CA ARG A 24 -10.454 -2.957 2.672 1.00 1.00 C ATOM 354 C ARG A 24 -9.524 -1.749 2.601 1.00 1.00 C ATOM 355 O ARG A 24 -9.674 -0.735 3.279 1.00 1.00 O ATOM 356 CB ARG A 24 -10.809 -3.503 4.081 1.00 1.00 C ATOM 357 CG ARG A 24 -10.712 -2.591 5.322 1.00 1.00 C ATOM 358 CD ARG A 24 -10.650 -3.368 6.641 1.00 1.00 C ATOM 359 NE ARG A 24 -9.398 -4.196 6.571 1.00 1.00 N ATOM 360 CZ ARG A 24 -9.100 -5.157 7.446 1.00 1.00 C ATOM 361 NH1 ARG A 24 -9.596 -5.125 8.676 1.00 1.00 N ATOM 362 NH2 ARG A 24 -8.226 -6.094 7.121 1.00 1.00 N ATOM 0 H ARG A 24 -8.873 -4.266 2.519 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.376 -2.608 2.207 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -11.833 -3.874 4.034 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -10.166 -4.364 4.264 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -9.824 -1.964 5.235 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -11.573 -1.923 5.342 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -10.623 -2.689 7.494 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -11.530 -3.999 6.764 1.00 1.00 H new ATOM 0 HE ARG A 24 -8.740 -4.013 5.813 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -10.210 -4.361 8.958 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -9.363 -5.864 9.339 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -7.782 -6.081 6.203 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -7.996 -6.830 7.788 1.00 1.00 H new ATOM 376 N ALA A 25 -8.539 -1.845 1.686 1.00 1.00 N ATOM 377 CA ALA A 25 -7.463 -0.887 1.510 1.00 1.00 C ATOM 378 C ALA A 25 -7.876 0.553 1.304 1.00 1.00 C ATOM 379 O ALA A 25 -8.892 0.868 0.684 1.00 1.00 O ATOM 380 CB ALA A 25 -6.530 -1.304 0.356 1.00 1.00 C ATOM 0 H ALA A 25 -8.481 -2.626 1.032 1.00 1.00 H new ATOM 0 HA ALA A 25 -6.948 -0.914 2.470 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -5.734 -0.568 0.248 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.095 -2.279 0.574 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -7.101 -1.360 -0.571 1.00 1.00 H new ATOM 386 N GLY A 26 -7.052 1.482 1.831 1.00 1.00 N ATOM 387 CA GLY A 26 -7.405 2.889 1.890 1.00 1.00 C ATOM 388 C GLY A 26 -6.288 3.661 1.323 1.00 1.00 C ATOM 389 O GLY A 26 -5.177 3.172 1.192 1.00 1.00 O ATOM 0 H GLY A 26 -6.134 1.266 2.221 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -8.321 3.076 1.330 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -7.594 3.192 2.920 1.00 1.00 H new ATOM 393 N ALA A 27 -6.525 4.906 0.949 1.00 1.00 N ATOM 394 CA ALA A 27 -5.625 5.602 0.091 1.00 1.00 C ATOM 395 C ALA A 27 -5.556 7.018 0.567 1.00 1.00 C ATOM 396 O ALA A 27 -6.572 7.653 0.836 1.00 1.00 O ATOM 397 CB ALA A 27 -6.174 5.559 -1.334 1.00 1.00 C ATOM 0 H ALA A 27 -7.342 5.445 1.236 1.00 1.00 H new ATOM 0 HA ALA A 27 -4.633 5.150 0.104 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -5.494 6.088 -2.002 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -6.266 4.522 -1.657 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -7.154 6.036 -1.361 1.00 1.00 H new ATOM 403 N LYS A 28 -4.348 7.560 0.721 1.00 1.00 N ATOM 404 CA LYS A 28 -4.208 8.907 1.199 1.00 1.00 C ATOM 405 C LYS A 28 -3.065 9.527 0.438 1.00 1.00 C ATOM 406 O LYS A 28 -2.119 8.860 0.033 1.00 1.00 O ATOM 407 CB LYS A 28 -4.086 8.866 2.748 1.00 1.00 C ATOM 408 CG LYS A 28 -3.419 10.045 3.471 1.00 1.00 C ATOM 409 CD LYS A 28 -1.888 9.896 3.471 1.00 1.00 C ATOM 410 CE LYS A 28 -1.141 10.862 4.396 1.00 1.00 C ATOM 411 NZ LYS A 28 -1.509 12.263 4.085 1.00 1.00 N ATOM 0 H LYS A 28 -3.470 7.081 0.520 1.00 1.00 H new ATOM 0 HA LYS A 28 -5.068 9.550 1.014 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -5.091 8.756 3.155 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -3.535 7.963 3.011 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -3.697 10.980 2.984 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -3.783 10.100 4.497 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -1.638 8.875 3.759 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -1.525 10.038 2.453 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -1.381 10.639 5.436 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -0.065 10.728 4.281 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -0.720 12.893 4.334 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -1.715 12.351 3.069 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -2.351 12.531 4.633 1.00 1.00 H new ATOM 425 N CYS A 29 -3.119 10.843 0.189 1.00 1.00 N ATOM 426 CA CYS A 29 -2.122 11.520 -0.610 1.00 1.00 C ATOM 427 C CYS A 29 -1.100 12.219 0.267 1.00 1.00 C ATOM 428 O CYS A 29 -1.418 12.697 1.361 1.00 1.00 O ATOM 429 CB CYS A 29 -2.777 12.523 -1.593 1.00 1.00 C ATOM 430 SG CYS A 29 -1.667 12.962 -2.962 1.00 1.00 S ATOM 0 H CYS A 29 -3.857 11.454 0.540 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.603 10.763 -1.197 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -3.693 12.090 -1.994 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -3.061 13.426 -1.053 1.00 1.00 H new ATOM 435 N MET A 30 0.167 12.260 -0.153 1.00 1.00 N ATOM 436 CA MET A 30 1.183 13.099 0.428 1.00 1.00 C ATOM 437 C MET A 30 2.344 13.229 -0.530 1.00 1.00 C ATOM 438 O MET A 30 2.667 12.294 -1.263 1.00 1.00 O ATOM 439 CB MET A 30 1.693 12.485 1.742 1.00 1.00 C ATOM 440 CG MET A 30 2.521 13.410 2.644 1.00 1.00 C ATOM 441 SD MET A 30 2.754 12.702 4.299 1.00 1.00 S ATOM 442 CE MET A 30 3.849 14.027 4.882 1.00 1.00 C ATOM 0 H MET A 30 0.509 11.691 -0.927 1.00 1.00 H new ATOM 0 HA MET A 30 0.751 14.080 0.628 1.00 1.00 H new ATOM 0 HB2 MET A 30 0.834 12.131 2.311 1.00 1.00 H new ATOM 0 HB3 MET A 30 2.298 11.611 1.500 1.00 1.00 H new ATOM 0 HG2 MET A 30 3.493 13.591 2.185 1.00 1.00 H new ATOM 0 HG3 MET A 30 2.024 14.376 2.728 1.00 1.00 H new ATOM 0 HE1 MET A 30 4.148 13.826 5.911 1.00 1.00 H new ATOM 0 HE2 MET A 30 4.735 14.072 4.249 1.00 1.00 H new ATOM 0 HE3 MET A 30 3.323 14.980 4.837 1.00 1.00 H new ATOM 452 N ASN A 31 2.978 14.417 -0.574 1.00 1.00 N ATOM 453 CA ASN A 31 4.105 14.751 -1.439 1.00 1.00 C ATOM 454 C ASN A 31 3.712 14.641 -2.911 1.00 1.00 C ATOM 455 O ASN A 31 4.486 14.252 -3.783 1.00 1.00 O ATOM 456 CB ASN A 31 5.352 13.906 -1.060 1.00 1.00 C ATOM 457 CG ASN A 31 6.665 14.637 -1.314 1.00 1.00 C ATOM 458 OD1 ASN A 31 7.370 14.964 -0.365 1.00 1.00 O ATOM 459 ND2 ASN A 31 7.009 14.910 -2.588 1.00 1.00 N ATOM 0 H ASN A 31 2.700 15.197 0.021 1.00 1.00 H new ATOM 0 HA ASN A 31 4.385 15.793 -1.282 1.00 1.00 H new ATOM 0 HB2 ASN A 31 5.292 13.633 -0.007 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.343 12.978 -1.631 1.00 1.00 H new ATOM 0 HD21 ASN A 31 7.879 15.403 -2.787 1.00 1.00 H new ATOM 0 HD22 ASN A 31 6.399 14.623 -3.354 1.00 1.00 H new ATOM 466 N GLY A 32 2.428 14.946 -3.173 1.00 1.00 N ATOM 467 CA GLY A 32 1.795 14.820 -4.480 1.00 1.00 C ATOM 468 C GLY A 32 1.590 13.410 -4.980 1.00 1.00 C ATOM 469 O GLY A 32 1.306 13.215 -6.155 1.00 1.00 O ATOM 0 H GLY A 32 1.793 15.296 -2.456 1.00 1.00 H new ATOM 0 HA2 GLY A 32 0.825 15.316 -4.442 1.00 1.00 H new ATOM 0 HA3 GLY A 32 2.400 15.359 -5.209 1.00 1.00 H new ATOM 473 N LYS A 33 1.734 12.362 -4.137 1.00 1.00 N ATOM 474 CA LYS A 33 1.599 11.001 -4.589 1.00 1.00 C ATOM 475 C LYS A 33 0.912 10.183 -3.515 1.00 1.00 C ATOM 476 O LYS A 33 0.996 10.457 -2.314 1.00 1.00 O ATOM 477 CB LYS A 33 2.977 10.337 -4.858 1.00 1.00 C ATOM 478 CG LYS A 33 3.821 10.996 -5.961 1.00 1.00 C ATOM 479 CD LYS A 33 5.173 10.276 -6.129 1.00 1.00 C ATOM 480 CE LYS A 33 6.083 10.824 -7.237 1.00 1.00 C ATOM 481 NZ LYS A 33 5.397 10.741 -8.535 1.00 1.00 N ATOM 0 H LYS A 33 1.944 12.456 -3.143 1.00 1.00 H new ATOM 0 HA LYS A 33 1.024 11.026 -5.515 1.00 1.00 H new ATOM 0 HB2 LYS A 33 3.551 10.343 -3.932 1.00 1.00 H new ATOM 0 HB3 LYS A 33 2.813 9.293 -5.124 1.00 1.00 H new ATOM 0 HG2 LYS A 33 3.274 10.974 -6.904 1.00 1.00 H new ATOM 0 HG3 LYS A 33 3.992 12.044 -5.716 1.00 1.00 H new ATOM 0 HD2 LYS A 33 5.712 10.327 -5.183 1.00 1.00 H new ATOM 0 HD3 LYS A 33 4.981 9.222 -6.330 1.00 1.00 H new ATOM 0 HE2 LYS A 33 6.349 11.859 -7.022 1.00 1.00 H new ATOM 0 HE3 LYS A 33 7.013 10.256 -7.270 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 6.052 10.365 -9.250 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 4.574 10.111 -8.453 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 5.080 11.689 -8.821 1.00 1.00 H new ATOM 495 N CYS A 34 0.225 9.113 -3.910 1.00 1.00 N ATOM 496 CA CYS A 34 -0.538 8.286 -3.003 1.00 1.00 C ATOM 497 C CYS A 34 0.274 7.449 -2.031 1.00 1.00 C ATOM 498 O CYS A 34 1.475 7.221 -2.179 1.00 1.00 O ATOM 499 CB CYS A 34 -1.482 7.370 -3.809 1.00 1.00 C ATOM 500 SG CYS A 34 -2.765 6.488 -2.873 1.00 1.00 S ATOM 0 H CYS A 34 0.188 8.800 -4.880 1.00 1.00 H new ATOM 0 HA CYS A 34 -1.090 8.988 -2.378 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -1.973 7.975 -4.571 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -0.874 6.631 -4.331 1.00 1.00 H new ATOM 505 N LYS A 35 -0.389 6.996 -0.972 1.00 1.00 N ATOM 506 CA LYS A 35 0.034 6.015 -0.033 1.00 1.00 C ATOM 507 C LYS A 35 -1.217 5.204 0.146 1.00 1.00 C ATOM 508 O LYS A 35 -2.150 5.576 0.850 1.00 1.00 O ATOM 509 CB LYS A 35 0.573 6.581 1.297 1.00 1.00 C ATOM 510 CG LYS A 35 1.994 7.165 1.170 1.00 1.00 C ATOM 511 CD LYS A 35 2.035 8.682 0.918 1.00 1.00 C ATOM 512 CE LYS A 35 3.335 9.155 0.245 1.00 1.00 C ATOM 513 NZ LYS A 35 3.205 9.068 -1.213 1.00 1.00 N ATOM 0 H LYS A 35 -1.318 7.352 -0.747 1.00 1.00 H new ATOM 0 HA LYS A 35 0.894 5.446 -0.387 1.00 1.00 H new ATOM 0 HB2 LYS A 35 -0.103 7.358 1.656 1.00 1.00 H new ATOM 0 HB3 LYS A 35 0.577 5.790 2.047 1.00 1.00 H new ATOM 0 HG2 LYS A 35 2.547 6.945 2.083 1.00 1.00 H new ATOM 0 HG3 LYS A 35 2.511 6.659 0.354 1.00 1.00 H new ATOM 0 HD2 LYS A 35 1.188 8.962 0.292 1.00 1.00 H new ATOM 0 HD3 LYS A 35 1.916 9.204 1.867 1.00 1.00 H new ATOM 0 HE2 LYS A 35 3.553 10.182 0.538 1.00 1.00 H new ATOM 0 HE3 LYS A 35 4.172 8.543 0.581 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 4.137 9.208 -1.654 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 2.836 8.131 -1.473 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 2.550 9.803 -1.548 1.00 1.00 H new ATOM 527 N CYS A 36 -1.289 4.118 -0.617 1.00 1.00 N ATOM 528 CA CYS A 36 -2.294 3.077 -0.529 1.00 1.00 C ATOM 529 C CYS A 36 -1.929 2.091 0.564 1.00 1.00 C ATOM 530 O CYS A 36 -0.901 1.417 0.493 1.00 1.00 O ATOM 531 CB CYS A 36 -2.445 2.373 -1.895 1.00 1.00 C ATOM 532 SG CYS A 36 -3.529 0.913 -1.928 1.00 1.00 S ATOM 0 H CYS A 36 -0.607 3.935 -1.353 1.00 1.00 H new ATOM 0 HA CYS A 36 -3.255 3.523 -0.271 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -2.825 3.098 -2.615 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -1.455 2.073 -2.237 1.00 1.00 H new ATOM 537 N TYR A 37 -2.765 1.995 1.607 1.00 1.00 N ATOM 538 CA TYR A 37 -2.542 1.237 2.807 1.00 1.00 C ATOM 539 C TYR A 37 -3.294 -0.069 2.672 1.00 1.00 C ATOM 540 O TYR A 37 -4.527 -0.036 2.672 1.00 1.00 O ATOM 541 CB TYR A 37 -3.130 1.996 4.023 1.00 1.00 C ATOM 542 CG TYR A 37 -2.320 3.234 4.319 1.00 1.00 C ATOM 543 CD1 TYR A 37 -2.634 4.463 3.720 1.00 1.00 C ATOM 544 CD2 TYR A 37 -1.215 3.164 5.186 1.00 1.00 C ATOM 545 CE1 TYR A 37 -1.842 5.595 3.962 1.00 1.00 C ATOM 546 CE2 TYR A 37 -0.432 4.301 5.440 1.00 1.00 C ATOM 547 CZ TYR A 37 -0.745 5.518 4.820 1.00 1.00 C ATOM 548 OH TYR A 37 0.041 6.661 5.051 1.00 1.00 O ATOM 0 H TYR A 37 -3.662 2.480 1.618 1.00 1.00 H new ATOM 0 HA TYR A 37 -1.474 1.077 2.952 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.165 2.272 3.820 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -3.139 1.343 4.896 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -3.492 4.538 3.068 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -0.966 2.226 5.661 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -2.083 6.532 3.481 1.00 1.00 H new ATOM 0 HE2 TYR A 37 0.411 4.238 6.113 1.00 1.00 H new ATOM 0 HH TYR A 37 0.765 6.440 5.673 1.00 1.00 H new ATOM 558 N PRO A 38 -2.665 -1.224 2.520 1.00 1.00 N ATOM 559 CA PRO A 38 -3.380 -2.470 2.299 1.00 1.00 C ATOM 560 C PRO A 38 -3.929 -3.056 3.591 1.00 1.00 C ATOM 561 O PRO A 38 -3.387 -4.034 4.099 1.00 1.00 O ATOM 562 CB PRO A 38 -2.289 -3.367 1.688 1.00 1.00 C ATOM 563 CG PRO A 38 -1.001 -2.911 2.380 1.00 1.00 C ATOM 564 CD PRO A 38 -1.211 -1.405 2.531 1.00 1.00 C ATOM 0 HA PRO A 38 -4.260 -2.354 1.666 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -2.490 -4.422 1.874 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -2.227 -3.240 0.607 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -0.866 -3.399 3.345 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -0.119 -3.138 1.782 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -0.774 -1.036 3.459 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -0.738 -0.857 1.716 1.00 1.00 H new ATOM 572 N HIS A 39 -5.002 -2.471 4.138 1.00 1.00 N ATOM 573 CA HIS A 39 -5.678 -3.023 5.294 1.00 1.00 C ATOM 574 C HIS A 39 -6.700 -4.129 4.921 1.00 1.00 C ATOM 575 O HIS A 39 -7.739 -3.844 4.271 1.00 1.00 O ATOM 576 CB HIS A 39 -6.372 -1.898 6.100 1.00 1.00 C ATOM 577 CG HIS A 39 -6.869 -2.306 7.465 1.00 1.00 C ATOM 578 ND1 HIS A 39 -6.182 -3.143 8.317 1.00 1.00 N ATOM 579 CD2 HIS A 39 -7.999 -1.946 8.135 1.00 1.00 C ATOM 580 CE1 HIS A 39 -6.920 -3.260 9.444 1.00 1.00 C ATOM 581 NE2 HIS A 39 -8.045 -2.569 9.374 1.00 1.00 N ATOM 582 OXT HIS A 39 -6.507 -5.294 5.353 1.00 1.00 O ATOM 0 H HIS A 39 -5.415 -1.607 3.786 1.00 1.00 H new ATOM 0 HA HIS A 39 -4.914 -3.494 5.912 1.00 1.00 H new ATOM 0 HB2 HIS A 39 -5.672 -1.071 6.217 1.00 1.00 H new ATOM 0 HB3 HIS A 39 -7.215 -1.523 5.520 1.00 1.00 H new ATOM 0 HD2 HIS A 39 -8.752 -1.271 7.756 1.00 1.00 H new ATOM 0 HE1 HIS A 39 -6.625 -3.848 10.300 1.00 1.00 H new ATOM 0 HE2 HIS A 39 -8.783 -2.508 10.075 1.00 1.00 H new TER 590 HIS A 39