USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 506 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 10 LYS NZ :NH3+ 153:sc= 0.113 (180deg=0.00963) USER MOD Set 1.2: A 59 LYS NZ :NH3+ -128:sc= -1.52 (180deg=-3.99!) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= -0.941 USER MOD Set 2.2: A 16 GLN : amide:sc= 0.22 X(o=-0.72,f=-0.79) USER MOD Single : A 1 MET CE :methyl -165:sc= -0.0131 (180deg=-0.268) USER MOD Single : A 1 MET N :NH3+ 143:sc= 0.0168 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0692 X(o=-0.069,f=0.024) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -1.31 K(o=-1.3,f=-2.1!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 107:sc= 0.273! USER MOD Single : A 43 ASN : amide:sc= 0.0969 K(o=0.097,f=-5.9!) USER MOD Single : A 46 ASN : amide:sc= -0.157 K(o=-0.16,f=-1.9!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= -0.673 USER MOD Single : A 53 SER OG : rot -70:sc= 0.213 USER MOD Single : A 54 ASN : amide:sc= -0.262 X(o=-0.26,f=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.749 -13.795 -11.285 1.00 0.00 N ATOM 2 CA MET A 1 -9.045 -13.799 -9.971 1.00 0.00 C ATOM 3 C MET A 1 -8.189 -12.547 -9.796 1.00 0.00 C ATOM 4 O MET A 1 -7.644 -12.016 -10.764 1.00 0.00 O ATOM 5 CB MET A 1 -8.168 -15.050 -9.882 1.00 0.00 C ATOM 6 CG MET A 1 -7.607 -15.301 -8.493 1.00 0.00 C ATOM 7 SD MET A 1 -6.612 -16.801 -8.407 1.00 0.00 S ATOM 8 CE MET A 1 -7.877 -18.058 -8.566 1.00 0.00 C ATOM 0 H1 MET A 1 -9.782 -14.763 -11.664 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.718 -13.440 -11.159 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.239 -13.180 -11.950 1.00 0.00 H new ATOM 0 HA MET A 1 -9.789 -13.805 -9.174 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.753 -15.916 -10.191 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.342 -14.956 -10.587 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.999 -14.448 -8.192 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.429 -15.374 -7.781 1.00 0.00 H new ATOM 0 HE1 MET A 1 -7.469 -19.024 -8.269 1.00 0.00 H new ATOM 0 HE2 MET A 1 -8.722 -17.807 -7.924 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.211 -18.109 -9.602 1.00 0.00 H new ATOM 20 N THR A 2 -8.078 -12.079 -8.557 1.00 0.00 N ATOM 21 CA THR A 2 -7.289 -10.889 -8.255 1.00 0.00 C ATOM 22 C THR A 2 -5.802 -11.222 -8.173 1.00 0.00 C ATOM 23 O THR A 2 -5.423 -12.321 -7.766 1.00 0.00 O ATOM 24 CB THR A 2 -7.754 -10.266 -6.937 1.00 0.00 C ATOM 25 OG1 THR A 2 -7.598 -11.183 -5.869 1.00 0.00 O ATOM 26 CG2 THR A 2 -9.201 -9.827 -6.960 1.00 0.00 C ATOM 0 H THR A 2 -8.525 -12.506 -7.745 1.00 0.00 H new ATOM 0 HA THR A 2 -7.437 -10.173 -9.064 1.00 0.00 H new ATOM 0 HB THR A 2 -7.128 -9.385 -6.796 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.899 -10.767 -5.034 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.465 -9.394 -5.995 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.343 -9.082 -7.743 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.839 -10.688 -7.159 1.00 0.00 H new ATOM 34 N GLU A 3 -4.964 -10.265 -8.562 1.00 0.00 N ATOM 35 CA GLU A 3 -3.518 -10.453 -8.531 1.00 0.00 C ATOM 36 C GLU A 3 -2.906 -9.791 -7.298 1.00 0.00 C ATOM 37 O GLU A 3 -3.187 -8.630 -7.002 1.00 0.00 O ATOM 38 CB GLU A 3 -2.884 -9.881 -9.800 1.00 0.00 C ATOM 39 CG GLU A 3 -1.374 -10.048 -9.857 1.00 0.00 C ATOM 40 CD GLU A 3 -0.766 -9.464 -11.119 1.00 0.00 C ATOM 41 OE1 GLU A 3 -1.533 -9.092 -12.033 1.00 0.00 O ATOM 42 OE2 GLU A 3 0.478 -9.377 -11.192 1.00 0.00 O ATOM 0 H GLU A 3 -5.263 -9.351 -8.903 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.317 -11.523 -8.481 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.328 -10.368 -10.668 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.126 -8.821 -9.871 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.927 -9.567 -8.987 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.128 -11.108 -9.797 1.00 0.00 H new ATOM 50 N GLU A 4 -2.070 -10.538 -6.584 1.00 0.00 N ATOM 51 CA GLU A 4 -1.419 -10.025 -5.383 1.00 0.00 C ATOM 52 C GLU A 4 -0.050 -9.437 -5.706 1.00 0.00 C ATOM 53 O GLU A 4 0.752 -10.047 -6.413 1.00 0.00 O ATOM 54 CB GLU A 4 -1.279 -11.135 -4.339 1.00 0.00 C ATOM 55 CG GLU A 4 -2.601 -11.572 -3.731 1.00 0.00 C ATOM 56 CD GLU A 4 -2.431 -12.656 -2.685 1.00 0.00 C ATOM 57 OE1 GLU A 4 -2.353 -12.317 -1.486 1.00 0.00 O ATOM 58 OE2 GLU A 4 -2.376 -13.845 -3.065 1.00 0.00 O ATOM 0 H GLU A 4 -1.827 -11.501 -6.816 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.044 -9.230 -4.977 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.799 -11.998 -4.801 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.619 -10.791 -3.543 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.092 -10.710 -3.279 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.258 -11.935 -4.521 1.00 0.00 H new ATOM 66 N VAL A 5 0.206 -8.245 -5.182 1.00 0.00 N ATOM 67 CA VAL A 5 1.472 -7.558 -5.406 1.00 0.00 C ATOM 68 C VAL A 5 2.206 -7.329 -4.085 1.00 0.00 C ATOM 69 O VAL A 5 1.629 -6.807 -3.138 1.00 0.00 O ATOM 70 CB VAL A 5 1.238 -6.201 -6.097 1.00 0.00 C ATOM 71 CG1 VAL A 5 2.554 -5.459 -6.320 1.00 0.00 C ATOM 72 CG2 VAL A 5 0.496 -6.389 -7.410 1.00 0.00 C ATOM 0 H VAL A 5 -0.451 -7.731 -4.595 1.00 0.00 H new ATOM 0 HA VAL A 5 2.083 -8.191 -6.050 1.00 0.00 H new ATOM 0 HB VAL A 5 0.621 -5.592 -5.437 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.356 -4.505 -6.809 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.038 -5.280 -5.360 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.209 -6.061 -6.950 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.341 -5.419 -7.882 1.00 0.00 H new ATOM 0 HG22 VAL A 5 1.084 -7.025 -8.072 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.469 -6.858 -7.219 1.00 0.00 H new ATOM 82 N ILE A 6 3.478 -7.717 -4.032 1.00 0.00 N ATOM 83 CA ILE A 6 4.276 -7.544 -2.819 1.00 0.00 C ATOM 84 C ILE A 6 5.281 -6.399 -2.960 1.00 0.00 C ATOM 85 O ILE A 6 6.213 -6.476 -3.759 1.00 0.00 O ATOM 86 CB ILE A 6 5.053 -8.829 -2.458 1.00 0.00 C ATOM 87 CG1 ILE A 6 4.140 -10.058 -2.549 1.00 0.00 C ATOM 88 CG2 ILE A 6 5.658 -8.701 -1.063 1.00 0.00 C ATOM 89 CD1 ILE A 6 4.785 -11.344 -2.072 1.00 0.00 C ATOM 0 H ILE A 6 3.977 -8.151 -4.809 1.00 0.00 H new ATOM 0 HA ILE A 6 3.567 -7.311 -2.025 1.00 0.00 H new ATOM 0 HB ILE A 6 5.863 -8.961 -3.175 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.242 -9.874 -1.960 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.822 -10.185 -3.584 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.204 -9.612 -0.818 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.341 -7.852 -1.039 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.862 -8.548 -0.334 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.075 -12.165 -2.169 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.667 -11.554 -2.676 1.00 0.00 H new ATOM 0 HD13 ILE A 6 5.078 -11.239 -1.027 1.00 0.00 H new ATOM 101 N VAL A 7 5.098 -5.343 -2.165 1.00 0.00 N ATOM 102 CA VAL A 7 6.005 -4.200 -2.196 1.00 0.00 C ATOM 103 C VAL A 7 6.410 -3.785 -0.784 1.00 0.00 C ATOM 104 O VAL A 7 5.727 -4.110 0.188 1.00 0.00 O ATOM 105 CB VAL A 7 5.389 -2.986 -2.929 1.00 0.00 C ATOM 106 CG1 VAL A 7 5.037 -3.353 -4.359 1.00 0.00 C ATOM 107 CG2 VAL A 7 4.164 -2.457 -2.198 1.00 0.00 C ATOM 0 H VAL A 7 4.333 -5.258 -1.496 1.00 0.00 H new ATOM 0 HA VAL A 7 6.888 -4.521 -2.749 1.00 0.00 H new ATOM 0 HB VAL A 7 6.136 -2.192 -2.943 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.605 -2.487 -4.861 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.938 -3.666 -4.887 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.315 -4.170 -4.358 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.757 -1.604 -2.741 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.410 -3.242 -2.136 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.447 -2.146 -1.192 1.00 0.00 H new ATOM 117 N ILE A 8 7.524 -3.064 -0.677 1.00 0.00 N ATOM 118 CA ILE A 8 8.014 -2.607 0.617 1.00 0.00 C ATOM 119 C ILE A 8 8.129 -1.089 0.663 1.00 0.00 C ATOM 120 O ILE A 8 8.802 -0.478 -0.166 1.00 0.00 O ATOM 121 CB ILE A 8 9.381 -3.232 0.958 1.00 0.00 C ATOM 122 CG1 ILE A 8 9.313 -4.759 0.836 1.00 0.00 C ATOM 123 CG2 ILE A 8 9.828 -2.821 2.355 1.00 0.00 C ATOM 124 CD1 ILE A 8 10.641 -5.461 1.045 1.00 0.00 C ATOM 0 H ILE A 8 8.102 -2.785 -1.470 1.00 0.00 H new ATOM 0 HA ILE A 8 7.284 -2.931 1.359 1.00 0.00 H new ATOM 0 HB ILE A 8 10.118 -2.862 0.246 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.596 -5.138 1.564 1.00 0.00 H new ATOM 0 HG13 ILE A 8 8.931 -5.016 -0.152 1.00 0.00 H new ATOM 0 HG21 ILE A 8 10.795 -3.273 2.575 1.00 0.00 H new ATOM 0 HG22 ILE A 8 9.915 -1.736 2.405 1.00 0.00 H new ATOM 0 HG23 ILE A 8 9.094 -3.160 3.086 1.00 0.00 H new ATOM 0 HD11 ILE A 8 10.504 -6.537 0.942 1.00 0.00 H new ATOM 0 HD12 ILE A 8 11.357 -5.113 0.301 1.00 0.00 H new ATOM 0 HD13 ILE A 8 11.018 -5.237 2.043 1.00 0.00 H new ATOM 136 N ALA A 9 7.466 -0.491 1.646 1.00 0.00 N ATOM 137 CA ALA A 9 7.484 0.954 1.814 1.00 0.00 C ATOM 138 C ALA A 9 8.816 1.423 2.398 1.00 0.00 C ATOM 139 O ALA A 9 9.242 0.956 3.453 1.00 0.00 O ATOM 140 CB ALA A 9 6.325 1.383 2.703 1.00 0.00 C ATOM 0 H ALA A 9 6.908 -0.988 2.340 1.00 0.00 H new ATOM 0 HA ALA A 9 7.371 1.420 0.835 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.342 2.466 2.826 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.383 1.085 2.242 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.418 0.905 3.678 1.00 0.00 H new ATOM 146 N LYS A 10 9.469 2.349 1.698 1.00 0.00 N ATOM 147 CA LYS A 10 10.754 2.889 2.137 1.00 0.00 C ATOM 148 C LYS A 10 10.582 4.167 2.968 1.00 0.00 C ATOM 149 O LYS A 10 11.539 4.656 3.569 1.00 0.00 O ATOM 150 CB LYS A 10 11.647 3.175 0.930 1.00 0.00 C ATOM 151 CG LYS A 10 12.098 1.926 0.188 1.00 0.00 C ATOM 152 CD LYS A 10 12.954 2.280 -1.019 1.00 0.00 C ATOM 153 CE LYS A 10 13.422 1.040 -1.765 1.00 0.00 C ATOM 154 NZ LYS A 10 14.450 1.365 -2.796 1.00 0.00 N ATOM 0 H LYS A 10 9.127 2.742 0.821 1.00 0.00 H new ATOM 0 HA LYS A 10 11.224 2.137 2.771 1.00 0.00 H new ATOM 0 HB2 LYS A 10 11.109 3.823 0.238 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.527 3.725 1.263 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.664 1.284 0.863 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.226 1.358 -0.136 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.383 2.917 -1.695 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.820 2.856 -0.694 1.00 0.00 H new ATOM 0 HE2 LYS A 10 13.834 0.323 -1.055 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.568 0.560 -2.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.058 0.536 -2.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 13.979 1.623 -3.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 15.030 2.163 -2.468 1.00 0.00 H new ATOM 168 N TRP A 11 9.358 4.697 3.010 1.00 0.00 N ATOM 169 CA TRP A 11 9.065 5.910 3.780 1.00 0.00 C ATOM 170 C TRP A 11 7.672 5.822 4.408 1.00 0.00 C ATOM 171 O TRP A 11 6.765 5.202 3.850 1.00 0.00 O ATOM 172 CB TRP A 11 9.155 7.152 2.904 1.00 0.00 C ATOM 173 CG TRP A 11 10.542 7.485 2.451 1.00 0.00 C ATOM 174 CD1 TRP A 11 11.533 8.062 3.193 1.00 0.00 C ATOM 175 CD2 TRP A 11 11.090 7.270 1.146 1.00 0.00 C ATOM 176 NE1 TRP A 11 12.668 8.216 2.431 1.00 0.00 N ATOM 177 CE2 TRP A 11 12.430 7.739 1.173 1.00 0.00 C ATOM 178 CE3 TRP A 11 10.585 6.723 -0.052 1.00 0.00 C ATOM 179 CZ2 TRP A 11 13.270 7.676 0.044 1.00 0.00 C ATOM 180 CZ3 TRP A 11 11.415 6.657 -1.175 1.00 0.00 C ATOM 181 CH2 TRP A 11 12.749 7.131 -1.119 1.00 0.00 C ATOM 0 H TRP A 11 8.553 4.306 2.520 1.00 0.00 H new ATOM 0 HA TRP A 11 9.811 5.989 4.571 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.523 7.011 2.027 1.00 0.00 H new ATOM 0 HB3 TRP A 11 8.751 8.001 3.455 1.00 0.00 H new ATOM 0 HD1 TRP A 11 11.439 8.355 4.228 1.00 0.00 H new ATOM 0 HE1 TRP A 11 13.547 8.621 2.754 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.569 6.359 -0.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 14.286 8.040 0.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 11.035 6.240 -2.096 1.00 0.00 H new ATOM 0 HH2 TRP A 11 13.372 7.066 -1.999 1.00 0.00 H new ATOM 192 N ASP A 12 7.520 6.419 5.585 1.00 0.00 N ATOM 193 CA ASP A 12 6.251 6.387 6.305 1.00 0.00 C ATOM 194 C ASP A 12 5.219 7.302 5.656 1.00 0.00 C ATOM 195 O ASP A 12 5.450 8.499 5.492 1.00 0.00 O ATOM 196 CB ASP A 12 6.460 6.797 7.765 1.00 0.00 C ATOM 197 CG ASP A 12 7.050 8.188 7.895 1.00 0.00 C ATOM 198 OD1 ASP A 12 7.623 8.685 6.902 1.00 0.00 O ATOM 199 OD2 ASP A 12 6.938 8.780 8.989 1.00 0.00 O ATOM 0 H ASP A 12 8.261 6.932 6.062 1.00 0.00 H new ATOM 0 HA ASP A 12 5.873 5.365 6.265 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.506 6.759 8.290 1.00 0.00 H new ATOM 0 HB3 ASP A 12 7.120 6.078 8.251 1.00 0.00 H new ATOM 205 N TYR A 13 4.074 6.729 5.304 1.00 0.00 N ATOM 206 CA TYR A 13 2.990 7.488 4.689 1.00 0.00 C ATOM 207 C TYR A 13 1.678 7.243 5.430 1.00 0.00 C ATOM 208 O TYR A 13 1.342 6.104 5.756 1.00 0.00 O ATOM 209 CB TYR A 13 2.843 7.126 3.209 1.00 0.00 C ATOM 210 CG TYR A 13 1.687 7.817 2.531 1.00 0.00 C ATOM 211 CD1 TYR A 13 0.387 7.272 2.581 1.00 0.00 C ATOM 212 CD2 TYR A 13 1.882 9.023 1.838 1.00 0.00 C ATOM 213 CE1 TYR A 13 -0.684 7.917 1.955 1.00 0.00 C ATOM 214 CE2 TYR A 13 0.815 9.673 1.209 1.00 0.00 C ATOM 215 CZ TYR A 13 -0.464 9.117 1.270 1.00 0.00 C ATOM 216 OH TYR A 13 -1.512 9.756 0.650 1.00 0.00 O ATOM 0 H TYR A 13 3.871 5.738 5.434 1.00 0.00 H new ATOM 0 HA TYR A 13 3.236 8.548 4.758 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.765 7.382 2.687 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.715 6.047 3.118 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.217 6.345 3.109 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.871 9.455 1.790 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.676 7.491 2.000 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.980 10.600 0.679 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.188 10.576 0.221 1.00 0.00 H new ATOM 226 N THR A 14 0.941 8.316 5.691 1.00 0.00 N ATOM 227 CA THR A 14 -0.330 8.213 6.395 1.00 0.00 C ATOM 228 C THR A 14 -1.509 8.268 5.430 1.00 0.00 C ATOM 229 O THR A 14 -1.515 9.041 4.472 1.00 0.00 O ATOM 230 CB THR A 14 -0.451 9.332 7.431 1.00 0.00 C ATOM 231 OG1 THR A 14 0.638 9.298 8.334 1.00 0.00 O ATOM 232 CG2 THR A 14 -1.726 9.263 8.244 1.00 0.00 C ATOM 0 H THR A 14 1.202 9.266 5.426 1.00 0.00 H new ATOM 0 HA THR A 14 -0.353 7.248 6.901 1.00 0.00 H new ATOM 0 HB THR A 14 -0.458 10.258 6.856 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.544 10.022 8.988 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.747 10.086 8.959 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.586 9.339 7.579 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.765 8.315 8.781 1.00 0.00 H new ATOM 240 N ALA A 15 -2.505 7.438 5.703 1.00 0.00 N ATOM 241 CA ALA A 15 -3.705 7.365 4.888 1.00 0.00 C ATOM 242 C ALA A 15 -4.402 8.722 4.795 1.00 0.00 C ATOM 243 O ALA A 15 -4.648 9.370 5.812 1.00 0.00 O ATOM 244 CB ALA A 15 -4.646 6.330 5.482 1.00 0.00 C ATOM 0 H ALA A 15 -2.502 6.797 6.496 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.422 7.073 3.877 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.550 6.269 4.876 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.154 5.358 5.498 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.910 6.620 6.499 1.00 0.00 H new ATOM 250 N GLN A 16 -4.735 9.141 3.574 1.00 0.00 N ATOM 251 CA GLN A 16 -5.423 10.416 3.374 1.00 0.00 C ATOM 252 C GLN A 16 -6.814 10.370 4.002 1.00 0.00 C ATOM 253 O GLN A 16 -7.353 11.392 4.424 1.00 0.00 O ATOM 254 CB GLN A 16 -5.543 10.741 1.883 1.00 0.00 C ATOM 255 CG GLN A 16 -4.221 11.081 1.220 1.00 0.00 C ATOM 256 CD GLN A 16 -3.567 12.312 1.817 1.00 0.00 C ATOM 257 OE1 GLN A 16 -4.205 13.352 1.980 1.00 0.00 O ATOM 258 NE2 GLN A 16 -2.284 12.201 2.143 1.00 0.00 N ATOM 0 H GLN A 16 -4.542 8.622 2.717 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.835 11.197 3.856 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.987 9.888 1.370 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.228 11.580 1.758 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.543 10.233 1.314 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.384 11.242 0.154 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.794 11.320 1.991 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.789 12.997 2.546 1.00 0.00 H new ATOM 267 N GLN A 17 -7.380 9.168 4.066 1.00 0.00 N ATOM 268 CA GLN A 17 -8.700 8.962 4.651 1.00 0.00 C ATOM 269 C GLN A 17 -8.685 7.736 5.563 1.00 0.00 C ATOM 270 O GLN A 17 -7.785 6.907 5.482 1.00 0.00 O ATOM 271 CB GLN A 17 -9.750 8.785 3.549 1.00 0.00 C ATOM 272 CG GLN A 17 -10.037 10.053 2.761 1.00 0.00 C ATOM 273 CD GLN A 17 -11.008 9.818 1.618 1.00 0.00 C ATOM 274 OE1 GLN A 17 -11.138 8.700 1.121 1.00 0.00 O ATOM 275 NE2 GLN A 17 -11.697 10.872 1.196 1.00 0.00 N ATOM 0 H GLN A 17 -6.940 8.316 3.717 1.00 0.00 H new ATOM 0 HA GLN A 17 -8.960 9.840 5.243 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.413 8.010 2.861 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -10.678 8.431 3.998 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -10.446 10.809 3.431 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -9.103 10.450 2.364 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -11.558 11.782 1.636 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -12.365 10.772 0.432 1.00 0.00 H new ATOM 284 N ASP A 18 -9.679 7.625 6.434 1.00 0.00 N ATOM 285 CA ASP A 18 -9.754 6.493 7.356 1.00 0.00 C ATOM 286 C ASP A 18 -9.940 5.181 6.606 1.00 0.00 C ATOM 287 O ASP A 18 -9.504 4.124 7.063 1.00 0.00 O ATOM 288 CB ASP A 18 -10.900 6.685 8.351 1.00 0.00 C ATOM 289 CG ASP A 18 -10.642 7.817 9.324 1.00 0.00 C ATOM 290 OD1 ASP A 18 -11.619 8.336 9.905 1.00 0.00 O ATOM 291 OD2 ASP A 18 -9.462 8.185 9.508 1.00 0.00 O ATOM 0 H ASP A 18 -10.440 8.298 6.524 1.00 0.00 H new ATOM 0 HA ASP A 18 -8.811 6.449 7.900 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -11.822 6.884 7.804 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -11.052 5.760 8.907 1.00 0.00 H new ATOM 297 N GLN A 19 -10.592 5.256 5.456 1.00 0.00 N ATOM 298 CA GLN A 19 -10.844 4.073 4.639 1.00 0.00 C ATOM 299 C GLN A 19 -9.557 3.531 4.021 1.00 0.00 C ATOM 300 O GLN A 19 -9.499 2.374 3.609 1.00 0.00 O ATOM 301 CB GLN A 19 -11.842 4.398 3.530 1.00 0.00 C ATOM 302 CG GLN A 19 -13.262 4.599 4.026 1.00 0.00 C ATOM 303 CD GLN A 19 -14.215 4.970 2.909 1.00 0.00 C ATOM 304 OE1 GLN A 19 -13.799 5.460 1.859 1.00 0.00 O ATOM 305 NE2 GLN A 19 -15.504 4.737 3.129 1.00 0.00 N ATOM 0 H GLN A 19 -10.958 6.124 5.065 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.259 3.307 5.294 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.516 5.301 3.013 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.833 3.591 2.798 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -13.609 3.685 4.508 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -13.272 5.382 4.784 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -15.805 4.329 4.014 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -16.193 4.966 2.413 1.00 0.00 H new ATOM 314 N GLU A 20 -8.528 4.367 3.962 1.00 0.00 N ATOM 315 CA GLU A 20 -7.251 3.962 3.397 1.00 0.00 C ATOM 316 C GLU A 20 -6.423 3.209 4.433 1.00 0.00 C ATOM 317 O GLU A 20 -6.890 2.952 5.540 1.00 0.00 O ATOM 318 CB GLU A 20 -6.465 5.154 2.848 1.00 0.00 C ATOM 319 CG GLU A 20 -7.319 6.332 2.410 1.00 0.00 C ATOM 320 CD GLU A 20 -8.348 5.954 1.362 1.00 0.00 C ATOM 321 OE1 GLU A 20 -8.317 4.800 0.883 1.00 0.00 O ATOM 322 OE2 GLU A 20 -9.188 6.810 1.021 1.00 0.00 O ATOM 0 H GLU A 20 -8.555 5.329 4.299 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.462 3.296 2.560 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.766 5.494 3.612 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.870 4.819 1.999 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.828 6.749 3.279 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.673 7.115 2.013 1.00 0.00 H new ATOM 330 N LEU A 21 -5.209 2.826 4.058 1.00 0.00 N ATOM 331 CA LEU A 21 -4.336 2.080 4.953 1.00 0.00 C ATOM 332 C LEU A 21 -2.994 2.786 5.152 1.00 0.00 C ATOM 333 O LEU A 21 -2.356 3.222 4.194 1.00 0.00 O ATOM 334 CB LEU A 21 -4.106 0.680 4.386 1.00 0.00 C ATOM 335 CG LEU A 21 -3.362 -0.285 5.311 1.00 0.00 C ATOM 336 CD1 LEU A 21 -4.273 -0.751 6.429 1.00 0.00 C ATOM 337 CD2 LEU A 21 -2.836 -1.476 4.525 1.00 0.00 C ATOM 0 H LEU A 21 -4.807 3.020 3.141 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.823 2.014 5.926 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.073 0.244 4.135 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.546 0.770 3.455 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.514 0.241 5.750 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.730 -1.437 7.079 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.608 0.110 7.008 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.138 -1.261 6.005 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.309 -2.152 5.198 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.670 -2.003 4.061 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.151 -1.128 3.752 1.00 0.00 H new ATOM 349 N ASP A 22 -2.573 2.885 6.412 1.00 0.00 N ATOM 350 CA ASP A 22 -1.307 3.525 6.759 1.00 0.00 C ATOM 351 C ASP A 22 -0.133 2.595 6.471 1.00 0.00 C ATOM 352 O ASP A 22 -0.254 1.374 6.579 1.00 0.00 O ATOM 353 CB ASP A 22 -1.298 3.911 8.241 1.00 0.00 C ATOM 354 CG ASP A 22 -2.297 5.002 8.564 1.00 0.00 C ATOM 355 OD1 ASP A 22 -2.657 5.147 9.752 1.00 0.00 O ATOM 356 OD2 ASP A 22 -2.717 5.713 7.633 1.00 0.00 O ATOM 0 H ASP A 22 -3.094 2.528 7.213 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.204 4.422 6.149 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.520 3.030 8.844 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.298 4.244 8.520 1.00 0.00 H new ATOM 362 N ILE A 23 1.005 3.179 6.116 1.00 0.00 N ATOM 363 CA ILE A 23 2.206 2.406 5.826 1.00 0.00 C ATOM 364 C ILE A 23 3.407 2.996 6.561 1.00 0.00 C ATOM 365 O ILE A 23 3.360 4.138 7.020 1.00 0.00 O ATOM 366 CB ILE A 23 2.494 2.352 4.306 1.00 0.00 C ATOM 367 CG1 ILE A 23 2.850 3.740 3.766 1.00 0.00 C ATOM 368 CG2 ILE A 23 1.292 1.790 3.563 1.00 0.00 C ATOM 369 CD1 ILE A 23 3.401 3.726 2.357 1.00 0.00 C ATOM 0 H ILE A 23 1.121 4.188 6.022 1.00 0.00 H new ATOM 0 HA ILE A 23 2.034 1.387 6.174 1.00 0.00 H new ATOM 0 HB ILE A 23 3.349 1.695 4.144 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.960 4.368 3.791 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.584 4.200 4.428 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.507 1.757 2.495 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.081 0.783 3.922 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.425 2.427 3.739 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.629 4.745 2.045 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.310 3.126 2.328 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.661 3.297 1.681 1.00 0.00 H new ATOM 381 N LYS A 24 4.481 2.226 6.669 1.00 0.00 N ATOM 382 CA LYS A 24 5.682 2.698 7.352 1.00 0.00 C ATOM 383 C LYS A 24 6.876 2.743 6.407 1.00 0.00 C ATOM 384 O LYS A 24 6.855 2.156 5.329 1.00 0.00 O ATOM 385 CB LYS A 24 6.000 1.808 8.555 1.00 0.00 C ATOM 386 CG LYS A 24 4.871 1.734 9.572 1.00 0.00 C ATOM 387 CD LYS A 24 4.736 3.036 10.343 1.00 0.00 C ATOM 388 CE LYS A 24 3.691 2.930 11.442 1.00 0.00 C ATOM 389 NZ LYS A 24 3.660 4.148 12.301 1.00 0.00 N ATOM 0 H LYS A 24 4.548 1.279 6.296 1.00 0.00 H new ATOM 0 HA LYS A 24 5.486 3.712 7.701 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.227 0.802 8.202 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.897 2.183 9.047 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.934 1.512 9.062 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.058 0.915 10.267 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.698 3.302 10.780 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.464 3.839 9.658 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.709 2.776 10.995 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.901 2.056 12.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.934 4.035 13.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.589 4.281 12.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.434 4.979 11.717 1.00 0.00 H new ATOM 403 N LYS A 25 7.914 3.452 6.827 1.00 0.00 N ATOM 404 CA LYS A 25 9.130 3.599 6.036 1.00 0.00 C ATOM 405 C LYS A 25 9.883 2.294 5.854 1.00 0.00 C ATOM 406 O LYS A 25 10.803 2.224 5.039 1.00 0.00 O ATOM 407 CB LYS A 25 10.050 4.645 6.666 1.00 0.00 C ATOM 408 CG LYS A 25 10.347 4.370 8.127 1.00 0.00 C ATOM 409 CD LYS A 25 11.227 5.443 8.733 1.00 0.00 C ATOM 410 CE LYS A 25 11.442 5.205 10.217 1.00 0.00 C ATOM 411 NZ LYS A 25 12.701 5.832 10.706 1.00 0.00 N ATOM 0 H LYS A 25 7.938 3.940 7.722 1.00 0.00 H new ATOM 0 HA LYS A 25 8.817 3.927 5.045 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.987 4.678 6.110 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.590 5.629 6.573 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.411 4.310 8.683 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.837 3.401 8.222 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.189 5.459 8.222 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.769 6.421 8.582 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.596 5.607 10.775 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.472 4.133 10.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.809 5.646 11.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.511 5.430 10.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.663 6.859 10.544 1.00 0.00 H new ATOM 425 N ASN A 26 9.499 1.266 6.592 1.00 0.00 N ATOM 426 CA ASN A 26 10.159 -0.021 6.476 1.00 0.00 C ATOM 427 C ASN A 26 9.155 -1.163 6.556 1.00 0.00 C ATOM 428 O ASN A 26 9.509 -2.290 6.903 1.00 0.00 O ATOM 429 CB ASN A 26 11.211 -0.176 7.575 1.00 0.00 C ATOM 430 CG ASN A 26 12.393 0.752 7.385 1.00 0.00 C ATOM 431 OD1 ASN A 26 12.659 1.217 6.278 1.00 0.00 O ATOM 432 ND2 ASN A 26 13.114 1.023 8.464 1.00 0.00 N ATOM 0 H ASN A 26 8.740 1.297 7.272 1.00 0.00 H new ATOM 0 HA ASN A 26 10.647 -0.062 5.502 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.751 0.021 8.543 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.563 -1.207 7.593 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.924 1.639 8.395 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.858 0.616 9.364 1.00 0.00 H new ATOM 439 N GLU A 27 7.900 -0.870 6.235 1.00 0.00 N ATOM 440 CA GLU A 27 6.854 -1.876 6.272 1.00 0.00 C ATOM 441 C GLU A 27 6.522 -2.360 4.865 1.00 0.00 C ATOM 442 O GLU A 27 6.462 -1.573 3.920 1.00 0.00 O ATOM 443 CB GLU A 27 5.607 -1.313 6.951 1.00 0.00 C ATOM 444 CG GLU A 27 4.445 -2.283 6.973 1.00 0.00 C ATOM 445 CD GLU A 27 3.179 -1.678 7.553 1.00 0.00 C ATOM 446 OE1 GLU A 27 3.252 -0.563 8.112 1.00 0.00 O ATOM 447 OE2 GLU A 27 2.115 -2.322 7.450 1.00 0.00 O ATOM 0 H GLU A 27 7.586 0.057 5.947 1.00 0.00 H new ATOM 0 HA GLU A 27 7.213 -2.728 6.849 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.855 -1.032 7.974 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.301 -0.403 6.435 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.245 -2.626 5.958 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.722 -3.161 7.557 1.00 0.00 H new ATOM 455 N ARG A 28 6.304 -3.662 4.739 1.00 0.00 N ATOM 456 CA ARG A 28 5.976 -4.269 3.459 1.00 0.00 C ATOM 457 C ARG A 28 4.470 -4.410 3.286 1.00 0.00 C ATOM 458 O ARG A 28 3.802 -5.044 4.100 1.00 0.00 O ATOM 459 CB ARG A 28 6.652 -5.632 3.335 1.00 0.00 C ATOM 460 CG ARG A 28 6.491 -6.515 4.560 1.00 0.00 C ATOM 461 CD ARG A 28 7.212 -7.835 4.383 1.00 0.00 C ATOM 462 NE ARG A 28 8.662 -7.676 4.462 1.00 0.00 N ATOM 463 CZ ARG A 28 9.527 -8.682 4.364 1.00 0.00 C ATOM 464 NH1 ARG A 28 9.096 -9.926 4.181 1.00 0.00 N ATOM 465 NH2 ARG A 28 10.829 -8.443 4.448 1.00 0.00 N ATOM 0 H ARG A 28 6.349 -4.322 5.516 1.00 0.00 H new ATOM 0 HA ARG A 28 6.346 -3.615 2.669 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.243 -6.152 2.469 1.00 0.00 H new ATOM 0 HB3 ARG A 28 7.715 -5.483 3.144 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.882 -5.999 5.437 1.00 0.00 H new ATOM 0 HG3 ARG A 28 5.432 -6.698 4.743 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.881 -8.536 5.150 1.00 0.00 H new ATOM 0 HD3 ARG A 28 6.946 -8.268 3.419 1.00 0.00 H new ATOM 0 HE ARG A 28 9.034 -6.736 4.601 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.096 -10.115 4.115 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.765 -10.692 4.107 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.165 -7.490 4.587 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.495 -9.212 4.373 1.00 0.00 H new ATOM 479 N LEU A 29 3.937 -3.797 2.231 1.00 0.00 N ATOM 480 CA LEU A 29 2.506 -3.840 1.971 1.00 0.00 C ATOM 481 C LEU A 29 2.191 -4.621 0.694 1.00 0.00 C ATOM 482 O LEU A 29 3.015 -4.699 -0.218 1.00 0.00 O ATOM 483 CB LEU A 29 1.963 -2.416 1.851 1.00 0.00 C ATOM 484 CG LEU A 29 1.853 -1.616 3.149 1.00 0.00 C ATOM 485 CD1 LEU A 29 0.581 -1.983 3.896 1.00 0.00 C ATOM 486 CD2 LEU A 29 3.065 -1.830 4.029 1.00 0.00 C ATOM 0 H LEU A 29 4.476 -3.267 1.546 1.00 0.00 H new ATOM 0 HA LEU A 29 2.026 -4.352 2.805 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.603 -1.864 1.163 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.974 -2.465 1.396 1.00 0.00 H new ATOM 0 HG LEU A 29 1.811 -0.559 2.888 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.520 -1.404 4.817 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.284 -1.763 3.271 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.594 -3.046 4.136 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.957 -1.248 4.944 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.151 -2.887 4.279 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.961 -1.509 3.498 1.00 0.00 H new ATOM 498 N TRP A 30 0.992 -5.202 0.646 1.00 0.00 N ATOM 499 CA TRP A 30 0.557 -5.986 -0.507 1.00 0.00 C ATOM 500 C TRP A 30 -0.425 -5.206 -1.375 1.00 0.00 C ATOM 501 O TRP A 30 -1.583 -5.025 -1.001 1.00 0.00 O ATOM 502 CB TRP A 30 -0.097 -7.283 -0.039 1.00 0.00 C ATOM 503 CG TRP A 30 0.875 -8.236 0.575 1.00 0.00 C ATOM 504 CD1 TRP A 30 1.799 -8.990 -0.081 1.00 0.00 C ATOM 505 CD2 TRP A 30 1.020 -8.536 1.963 1.00 0.00 C ATOM 506 NE1 TRP A 30 2.523 -9.746 0.813 1.00 0.00 N ATOM 507 CE2 TRP A 30 2.068 -9.490 2.075 1.00 0.00 C ATOM 508 CE3 TRP A 30 0.369 -8.091 3.138 1.00 0.00 C ATOM 509 CZ2 TRP A 30 2.479 -10.010 3.317 1.00 0.00 C ATOM 510 CZ3 TRP A 30 0.778 -8.608 4.373 1.00 0.00 C ATOM 511 CH2 TRP A 30 1.827 -9.559 4.453 1.00 0.00 C ATOM 0 H TRP A 30 0.303 -5.143 1.396 1.00 0.00 H new ATOM 0 HA TRP A 30 1.439 -6.212 -1.107 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -0.877 -7.050 0.686 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -0.584 -7.765 -0.887 1.00 0.00 H new ATOM 0 HD1 TRP A 30 1.944 -8.995 -1.151 1.00 0.00 H new ATOM 0 HE1 TRP A 30 3.275 -10.391 0.572 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.429 -7.365 3.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.276 -10.736 3.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 0.288 -8.278 5.277 1.00 0.00 H new ATOM 0 HH2 TRP A 30 2.124 -9.939 5.419 1.00 0.00 H new ATOM 522 N LEU A 31 0.041 -4.730 -2.530 1.00 0.00 N ATOM 523 CA LEU A 31 -0.805 -3.955 -3.437 1.00 0.00 C ATOM 524 C LEU A 31 -1.751 -4.847 -4.232 1.00 0.00 C ATOM 525 O LEU A 31 -1.415 -5.978 -4.580 1.00 0.00 O ATOM 526 CB LEU A 31 0.056 -3.128 -4.394 1.00 0.00 C ATOM 527 CG LEU A 31 0.933 -2.074 -3.724 1.00 0.00 C ATOM 528 CD1 LEU A 31 1.956 -1.524 -4.705 1.00 0.00 C ATOM 529 CD2 LEU A 31 0.074 -0.954 -3.168 1.00 0.00 C ATOM 0 H LEU A 31 0.997 -4.867 -2.859 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.410 -3.287 -2.824 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.696 -3.805 -4.960 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.598 -2.632 -5.111 1.00 0.00 H new ATOM 0 HG LEU A 31 1.470 -2.544 -2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.571 -0.774 -4.207 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.591 -2.335 -5.062 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.441 -1.068 -5.550 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.711 -0.208 -2.693 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.486 -0.488 -3.979 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.621 -1.359 -2.433 1.00 0.00 H new ATOM 541 N LEU A 32 -2.939 -4.318 -4.511 1.00 0.00 N ATOM 542 CA LEU A 32 -3.953 -5.050 -5.266 1.00 0.00 C ATOM 543 C LEU A 32 -4.160 -4.437 -6.654 1.00 0.00 C ATOM 544 O LEU A 32 -4.519 -5.137 -7.601 1.00 0.00 O ATOM 545 CB LEU A 32 -5.277 -5.056 -4.503 1.00 0.00 C ATOM 546 CG LEU A 32 -5.214 -5.655 -3.096 1.00 0.00 C ATOM 547 CD1 LEU A 32 -4.855 -4.591 -2.080 1.00 0.00 C ATOM 548 CD2 LEU A 32 -6.538 -6.308 -2.739 1.00 0.00 C ATOM 0 H LEU A 32 -3.224 -3.382 -4.225 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.602 -6.074 -5.391 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.640 -4.031 -4.428 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.011 -5.613 -5.085 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.437 -6.419 -3.081 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.815 -5.036 -1.086 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.882 -4.166 -2.327 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.609 -3.804 -2.095 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.477 -6.729 -1.736 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.332 -5.562 -2.772 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.756 -7.102 -3.453 1.00 0.00 H new ATOM 560 N ASP A 33 -3.939 -3.130 -6.763 1.00 0.00 N ATOM 561 CA ASP A 33 -4.108 -2.424 -8.031 1.00 0.00 C ATOM 562 C ASP A 33 -3.323 -1.113 -8.028 1.00 0.00 C ATOM 563 O ASP A 33 -3.593 -0.217 -7.228 1.00 0.00 O ATOM 564 CB ASP A 33 -5.592 -2.150 -8.293 1.00 0.00 C ATOM 565 CG ASP A 33 -6.353 -3.408 -8.669 1.00 0.00 C ATOM 566 OD1 ASP A 33 -7.449 -3.629 -8.110 1.00 0.00 O ATOM 567 OD2 ASP A 33 -5.853 -4.172 -9.521 1.00 0.00 O ATOM 0 H ASP A 33 -3.642 -2.537 -5.988 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.720 -3.057 -8.829 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -6.040 -1.709 -7.403 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.688 -1.417 -9.094 1.00 0.00 H new ATOM 573 N ASP A 34 -2.342 -1.014 -8.922 1.00 0.00 N ATOM 574 CA ASP A 34 -1.504 0.179 -9.019 1.00 0.00 C ATOM 575 C ASP A 34 -1.799 0.990 -10.286 1.00 0.00 C ATOM 576 O ASP A 34 -1.117 1.975 -10.567 1.00 0.00 O ATOM 577 CB ASP A 34 -0.032 -0.231 -9.021 1.00 0.00 C ATOM 578 CG ASP A 34 0.314 -1.120 -10.201 1.00 0.00 C ATOM 579 OD1 ASP A 34 -0.620 -1.637 -10.851 1.00 0.00 O ATOM 580 OD2 ASP A 34 1.519 -1.293 -10.480 1.00 0.00 O ATOM 0 H ASP A 34 -2.107 -1.747 -9.591 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.727 0.808 -8.157 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.592 0.662 -9.046 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.199 -0.755 -8.094 1.00 0.00 H new ATOM 586 N SER A 35 -2.803 0.571 -11.051 1.00 0.00 N ATOM 587 CA SER A 35 -3.159 1.262 -12.283 1.00 0.00 C ATOM 588 C SER A 35 -3.743 2.641 -11.998 1.00 0.00 C ATOM 589 O SER A 35 -3.529 3.586 -12.757 1.00 0.00 O ATOM 590 CB SER A 35 -4.166 0.427 -13.075 1.00 0.00 C ATOM 591 OG SER A 35 -3.582 -0.781 -13.530 1.00 0.00 O ATOM 0 H SER A 35 -3.382 -0.241 -10.839 1.00 0.00 H new ATOM 0 HA SER A 35 -2.250 1.394 -12.870 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.030 0.204 -12.449 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.530 1.002 -13.927 1.00 0.00 H new ATOM 0 HG SER A 35 -4.247 -1.297 -14.032 1.00 0.00 H new ATOM 597 N LYS A 36 -4.492 2.741 -10.909 1.00 0.00 N ATOM 598 CA LYS A 36 -5.131 3.992 -10.519 1.00 0.00 C ATOM 599 C LYS A 36 -4.196 4.888 -9.734 1.00 0.00 C ATOM 600 O LYS A 36 -3.238 4.425 -9.115 1.00 0.00 O ATOM 601 CB LYS A 36 -6.355 3.697 -9.666 1.00 0.00 C ATOM 602 CG LYS A 36 -7.539 3.176 -10.459 1.00 0.00 C ATOM 603 CD LYS A 36 -8.795 3.136 -9.608 1.00 0.00 C ATOM 604 CE LYS A 36 -9.957 2.502 -10.355 1.00 0.00 C ATOM 605 NZ LYS A 36 -11.244 2.678 -9.627 1.00 0.00 N ATOM 0 H LYS A 36 -4.674 1.964 -10.274 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.414 4.511 -11.435 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -6.088 2.964 -8.904 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.651 4.607 -9.143 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.706 3.812 -11.328 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.318 2.176 -10.833 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.599 2.574 -8.695 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.064 4.149 -9.307 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.037 2.946 -11.347 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.762 1.439 -10.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -12.012 2.232 -10.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.176 2.232 -8.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.443 3.693 -9.514 1.00 0.00 H new ATOM 619 N THR A 37 -4.516 6.178 -9.728 1.00 0.00 N ATOM 620 CA THR A 37 -3.743 7.155 -8.979 1.00 0.00 C ATOM 621 C THR A 37 -3.673 6.715 -7.523 1.00 0.00 C ATOM 622 O THR A 37 -2.627 6.782 -6.877 1.00 0.00 O ATOM 623 CB THR A 37 -4.408 8.524 -9.078 1.00 0.00 C ATOM 624 OG1 THR A 37 -5.791 8.424 -8.811 1.00 0.00 O ATOM 625 CG2 THR A 37 -4.264 9.164 -10.438 1.00 0.00 C ATOM 0 H THR A 37 -5.309 6.569 -10.236 1.00 0.00 H new ATOM 0 HA THR A 37 -2.736 7.224 -9.390 1.00 0.00 H new ATOM 0 HB THR A 37 -3.898 9.144 -8.341 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.981 8.799 -7.926 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.760 10.135 -10.438 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.207 9.297 -10.668 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.721 8.523 -11.192 1.00 0.00 H new ATOM 633 N TRP A 38 -4.807 6.218 -7.044 1.00 0.00 N ATOM 634 CA TRP A 38 -4.918 5.703 -5.685 1.00 0.00 C ATOM 635 C TRP A 38 -4.672 4.197 -5.700 1.00 0.00 C ATOM 636 O TRP A 38 -5.256 3.476 -6.509 1.00 0.00 O ATOM 637 CB TRP A 38 -6.296 6.021 -5.093 1.00 0.00 C ATOM 638 CG TRP A 38 -6.568 7.492 -4.987 1.00 0.00 C ATOM 639 CD1 TRP A 38 -6.854 8.345 -6.012 1.00 0.00 C ATOM 640 CD2 TRP A 38 -6.580 8.282 -3.794 1.00 0.00 C ATOM 641 NE1 TRP A 38 -7.031 9.624 -5.537 1.00 0.00 N ATOM 642 CE2 TRP A 38 -6.871 9.619 -4.182 1.00 0.00 C ATOM 643 CE3 TRP A 38 -6.371 8.002 -2.424 1.00 0.00 C ATOM 644 CZ2 TRP A 38 -6.957 10.671 -3.250 1.00 0.00 C ATOM 645 CZ3 TRP A 38 -6.454 9.047 -1.497 1.00 0.00 C ATOM 646 CH2 TRP A 38 -6.745 10.369 -1.916 1.00 0.00 C ATOM 0 H TRP A 38 -5.671 6.161 -7.583 1.00 0.00 H new ATOM 0 HA TRP A 38 -4.170 6.185 -5.056 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -7.065 5.559 -5.712 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -6.371 5.572 -4.103 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -6.931 8.057 -7.050 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -7.247 10.443 -6.105 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -6.151 6.996 -2.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -7.181 11.679 -3.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -6.294 8.843 -0.449 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -6.803 11.157 -1.180 1.00 0.00 H new ATOM 657 N TRP A 39 -3.780 3.729 -4.833 1.00 0.00 N ATOM 658 CA TRP A 39 -3.439 2.310 -4.793 1.00 0.00 C ATOM 659 C TRP A 39 -4.129 1.573 -3.661 1.00 0.00 C ATOM 660 O TRP A 39 -4.165 2.049 -2.533 1.00 0.00 O ATOM 661 CB TRP A 39 -1.931 2.145 -4.631 1.00 0.00 C ATOM 662 CG TRP A 39 -1.157 2.450 -5.871 1.00 0.00 C ATOM 663 CD1 TRP A 39 -1.606 3.080 -6.996 1.00 0.00 C ATOM 664 CD2 TRP A 39 0.212 2.132 -6.103 1.00 0.00 C ATOM 665 NE1 TRP A 39 -0.596 3.176 -7.922 1.00 0.00 N ATOM 666 CE2 TRP A 39 0.538 2.603 -7.402 1.00 0.00 C ATOM 667 CE3 TRP A 39 1.210 1.491 -5.335 1.00 0.00 C ATOM 668 CZ2 TRP A 39 1.828 2.451 -7.951 1.00 0.00 C ATOM 669 CZ3 TRP A 39 2.488 1.336 -5.874 1.00 0.00 C ATOM 670 CH2 TRP A 39 2.790 1.815 -7.176 1.00 0.00 C ATOM 0 H TRP A 39 -3.283 4.305 -4.154 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.781 1.879 -5.734 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -1.587 2.798 -3.829 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -1.717 1.122 -4.323 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -2.611 3.450 -7.137 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -0.676 3.603 -8.845 1.00 0.00 H new ATOM 0 HE3 TRP A 39 0.987 1.126 -4.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 2.060 2.817 -8.940 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.256 0.846 -5.294 1.00 0.00 H new ATOM 0 HH2 TRP A 39 3.786 1.683 -7.571 1.00 0.00 H new ATOM 681 N ARG A 40 -4.622 0.377 -3.968 1.00 0.00 N ATOM 682 CA ARG A 40 -5.261 -0.467 -2.972 1.00 0.00 C ATOM 683 C ARG A 40 -4.217 -1.399 -2.392 1.00 0.00 C ATOM 684 O ARG A 40 -3.412 -1.967 -3.130 1.00 0.00 O ATOM 685 CB ARG A 40 -6.399 -1.287 -3.587 1.00 0.00 C ATOM 686 CG ARG A 40 -7.338 -1.897 -2.556 1.00 0.00 C ATOM 687 CD ARG A 40 -8.413 -2.742 -3.216 1.00 0.00 C ATOM 688 NE ARG A 40 -9.165 -3.542 -2.250 1.00 0.00 N ATOM 689 CZ ARG A 40 -10.109 -4.419 -2.592 1.00 0.00 C ATOM 690 NH1 ARG A 40 -10.404 -4.624 -3.872 1.00 0.00 N ATOM 691 NH2 ARG A 40 -10.758 -5.097 -1.654 1.00 0.00 N ATOM 0 H ARG A 40 -4.589 -0.028 -4.904 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.688 0.164 -2.193 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.975 -0.648 -4.257 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.973 -2.085 -4.195 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.767 -2.511 -1.860 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.804 -1.103 -1.972 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -9.100 -2.092 -3.758 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.952 -3.403 -3.950 1.00 0.00 H new ATOM 0 HE ARG A 40 -8.955 -3.422 -1.259 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.907 -4.109 -4.599 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -11.127 -5.296 -4.127 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.535 -4.947 -0.670 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.480 -5.768 -1.917 1.00 0.00 H new ATOM 705 N VAL A 41 -4.211 -1.550 -1.079 1.00 0.00 N ATOM 706 CA VAL A 41 -3.231 -2.405 -0.441 1.00 0.00 C ATOM 707 C VAL A 41 -3.813 -3.109 0.787 1.00 0.00 C ATOM 708 O VAL A 41 -4.807 -2.662 1.359 1.00 0.00 O ATOM 709 CB VAL A 41 -1.973 -1.578 -0.079 1.00 0.00 C ATOM 710 CG1 VAL A 41 -2.089 -0.923 1.287 1.00 0.00 C ATOM 711 CG2 VAL A 41 -0.726 -2.431 -0.172 1.00 0.00 C ATOM 0 H VAL A 41 -4.866 -1.097 -0.442 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.943 -3.188 -1.143 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.894 -0.772 -0.809 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.183 -0.354 1.496 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.948 -0.253 1.297 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.219 -1.691 2.049 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.146 -1.830 0.086 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.807 -3.270 0.519 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.618 -2.808 -1.189 1.00 0.00 H new ATOM 721 N ARG A 42 -3.180 -4.206 1.186 1.00 0.00 N ATOM 722 CA ARG A 42 -3.632 -4.971 2.343 1.00 0.00 C ATOM 723 C ARG A 42 -2.515 -5.123 3.374 1.00 0.00 C ATOM 724 O ARG A 42 -1.343 -5.267 3.023 1.00 0.00 O ATOM 725 CB ARG A 42 -4.113 -6.352 1.891 1.00 0.00 C ATOM 726 CG ARG A 42 -4.561 -7.252 3.032 1.00 0.00 C ATOM 727 CD ARG A 42 -5.058 -8.595 2.522 1.00 0.00 C ATOM 728 NE ARG A 42 -5.609 -9.423 3.595 1.00 0.00 N ATOM 729 CZ ARG A 42 -6.064 -10.663 3.417 1.00 0.00 C ATOM 730 NH1 ARG A 42 -6.046 -11.220 2.211 1.00 0.00 N ATOM 731 NH2 ARG A 42 -6.544 -11.351 4.447 1.00 0.00 N ATOM 0 H ARG A 42 -2.353 -4.586 0.726 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.455 -4.431 2.811 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.941 -6.227 1.193 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.308 -6.846 1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.731 -7.408 3.721 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.354 -6.760 3.595 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.822 -8.433 1.761 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.237 -9.126 2.041 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.647 -9.028 4.535 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -5.682 -10.698 1.414 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -6.396 -12.169 2.082 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.565 -10.930 5.376 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -6.892 -12.300 4.309 1.00 0.00 H new ATOM 745 N ASN A 43 -2.889 -5.095 4.651 1.00 0.00 N ATOM 746 CA ASN A 43 -1.918 -5.233 5.737 1.00 0.00 C ATOM 747 C ASN A 43 -2.130 -6.536 6.510 1.00 0.00 C ATOM 748 O ASN A 43 -3.181 -7.168 6.407 1.00 0.00 O ATOM 749 CB ASN A 43 -2.013 -4.042 6.691 1.00 0.00 C ATOM 750 CG ASN A 43 -0.902 -4.035 7.722 1.00 0.00 C ATOM 751 OD1 ASN A 43 0.130 -4.683 7.542 1.00 0.00 O ATOM 752 ND2 ASN A 43 -1.104 -3.302 8.809 1.00 0.00 N ATOM 0 H ASN A 43 -3.854 -4.978 4.960 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.923 -5.258 5.292 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.977 -3.116 6.116 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.977 -4.064 7.200 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.390 -3.260 9.536 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.974 -2.780 8.918 1.00 0.00 H new ATOM 759 N ALA A 44 -1.117 -6.933 7.282 1.00 0.00 N ATOM 760 CA ALA A 44 -1.179 -8.156 8.075 1.00 0.00 C ATOM 761 C ALA A 44 -2.335 -8.124 9.070 1.00 0.00 C ATOM 762 O ALA A 44 -2.843 -9.169 9.475 1.00 0.00 O ATOM 763 CB ALA A 44 0.132 -8.382 8.807 1.00 0.00 C ATOM 0 H ALA A 44 -0.240 -6.420 7.373 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.352 -8.984 7.387 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.068 -9.299 9.394 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.942 -8.470 8.083 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.328 -7.540 9.470 1.00 0.00 H new ATOM 769 N ALA A 45 -2.763 -6.920 9.446 1.00 0.00 N ATOM 770 CA ALA A 45 -3.875 -6.762 10.377 1.00 0.00 C ATOM 771 C ALA A 45 -5.226 -6.996 9.691 1.00 0.00 C ATOM 772 O ALA A 45 -6.276 -6.796 10.300 1.00 0.00 O ATOM 773 CB ALA A 45 -3.834 -5.383 11.020 1.00 0.00 C ATOM 0 H ALA A 45 -2.357 -6.043 9.120 1.00 0.00 H new ATOM 0 HA ALA A 45 -3.767 -7.518 11.155 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.670 -5.279 11.712 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.896 -5.262 11.562 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.907 -4.619 10.246 1.00 0.00 H new ATOM 779 N ASN A 46 -5.198 -7.415 8.419 1.00 0.00 N ATOM 780 CA ASN A 46 -6.411 -7.669 7.657 1.00 0.00 C ATOM 781 C ASN A 46 -7.116 -6.364 7.296 1.00 0.00 C ATOM 782 O ASN A 46 -8.307 -6.360 6.990 1.00 0.00 O ATOM 783 CB ASN A 46 -7.357 -8.584 8.440 1.00 0.00 C ATOM 784 CG ASN A 46 -8.357 -9.284 7.545 1.00 0.00 C ATOM 785 OD1 ASN A 46 -8.270 -9.209 6.320 1.00 0.00 O ATOM 786 ND2 ASN A 46 -9.315 -9.973 8.154 1.00 0.00 N ATOM 0 H ASN A 46 -4.337 -7.584 7.899 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.126 -8.170 6.732 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.773 -9.329 8.980 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.891 -7.996 9.186 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.017 -10.467 7.603 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.349 -10.008 9.173 1.00 0.00 H new ATOM 793 N ARG A 47 -6.371 -5.260 7.325 1.00 0.00 N ATOM 794 CA ARG A 47 -6.923 -3.954 6.994 1.00 0.00 C ATOM 795 C ARG A 47 -6.442 -3.501 5.620 1.00 0.00 C ATOM 796 O ARG A 47 -5.239 -3.452 5.359 1.00 0.00 O ATOM 797 CB ARG A 47 -6.524 -2.929 8.055 1.00 0.00 C ATOM 798 CG ARG A 47 -7.164 -1.565 7.854 1.00 0.00 C ATOM 799 CD ARG A 47 -6.675 -0.565 8.887 1.00 0.00 C ATOM 800 NE ARG A 47 -7.204 0.775 8.644 1.00 0.00 N ATOM 801 CZ ARG A 47 -6.758 1.871 9.254 1.00 0.00 C ATOM 802 NH1 ARG A 47 -5.768 1.797 10.138 1.00 0.00 N ATOM 803 NH2 ARG A 47 -7.304 3.049 8.978 1.00 0.00 N ATOM 0 H ARG A 47 -5.382 -5.248 7.575 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.010 -4.035 6.971 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -6.801 -3.310 9.038 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -5.440 -2.817 8.050 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -6.935 -1.198 6.853 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -8.248 -1.657 7.919 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -6.972 -0.897 9.882 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.586 -0.533 8.873 1.00 0.00 H new ATOM 0 HE ARG A 47 -7.960 0.877 7.967 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -5.343 0.895 10.354 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -5.433 2.642 10.600 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -8.063 3.113 8.300 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -6.964 3.890 9.444 1.00 0.00 H new ATOM 817 N THR A 48 -7.383 -3.175 4.742 1.00 0.00 N ATOM 818 CA THR A 48 -7.049 -2.732 3.392 1.00 0.00 C ATOM 819 C THR A 48 -7.603 -1.332 3.118 1.00 0.00 C ATOM 820 O THR A 48 -8.636 -0.948 3.664 1.00 0.00 O ATOM 821 CB THR A 48 -7.608 -3.716 2.364 1.00 0.00 C ATOM 822 OG1 THR A 48 -9.017 -3.805 2.470 1.00 0.00 O ATOM 823 CG2 THR A 48 -7.051 -5.111 2.508 1.00 0.00 C ATOM 0 H THR A 48 -8.383 -3.209 4.940 1.00 0.00 H new ATOM 0 HA THR A 48 -5.963 -2.695 3.309 1.00 0.00 H new ATOM 0 HB THR A 48 -7.308 -3.320 1.394 1.00 0.00 H new ATOM 0 HG1 THR A 48 -9.356 -4.438 1.803 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.489 -5.758 1.748 1.00 0.00 H new ATOM 0 HG22 THR A 48 -5.969 -5.085 2.382 1.00 0.00 H new ATOM 0 HG23 THR A 48 -7.292 -5.499 3.498 1.00 0.00 H new ATOM 831 N GLY A 49 -6.911 -0.578 2.265 1.00 0.00 N ATOM 832 CA GLY A 49 -7.351 0.767 1.928 1.00 0.00 C ATOM 833 C GLY A 49 -6.662 1.315 0.686 1.00 0.00 C ATOM 834 O GLY A 49 -5.794 0.656 0.116 1.00 0.00 O ATOM 0 H GLY A 49 -6.053 -0.875 1.801 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.429 0.763 1.769 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.155 1.431 2.770 1.00 0.00 H new ATOM 838 N TYR A 50 -7.053 2.522 0.260 1.00 0.00 N ATOM 839 CA TYR A 50 -6.464 3.144 -0.921 1.00 0.00 C ATOM 840 C TYR A 50 -5.546 4.308 -0.545 1.00 0.00 C ATOM 841 O TYR A 50 -6.017 5.353 -0.097 1.00 0.00 O ATOM 842 CB TYR A 50 -7.556 3.656 -1.859 1.00 0.00 C ATOM 843 CG TYR A 50 -8.332 2.566 -2.553 1.00 0.00 C ATOM 844 CD1 TYR A 50 -9.487 2.018 -1.965 1.00 0.00 C ATOM 845 CD2 TYR A 50 -7.925 2.082 -3.809 1.00 0.00 C ATOM 846 CE1 TYR A 50 -10.216 1.013 -2.611 1.00 0.00 C ATOM 847 CE2 TYR A 50 -8.652 1.081 -4.463 1.00 0.00 C ATOM 848 CZ TYR A 50 -9.796 0.548 -3.859 1.00 0.00 C ATOM 849 OH TYR A 50 -10.514 -0.442 -4.498 1.00 0.00 O ATOM 0 H TYR A 50 -7.773 3.082 0.717 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.873 2.379 -1.425 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.249 4.274 -1.289 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -7.101 4.299 -2.612 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.816 2.378 -1.001 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -7.040 2.488 -4.275 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -11.099 0.599 -2.147 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -8.331 0.721 -5.430 1.00 0.00 H new ATOM 0 HH TYR A 50 -10.090 -0.651 -5.356 1.00 0.00 H new ATOM 859 N VAL A 51 -4.241 4.134 -0.745 1.00 0.00 N ATOM 860 CA VAL A 51 -3.277 5.186 -0.430 1.00 0.00 C ATOM 861 C VAL A 51 -2.262 5.376 -1.564 1.00 0.00 C ATOM 862 O VAL A 51 -1.487 4.470 -1.866 1.00 0.00 O ATOM 863 CB VAL A 51 -2.505 4.887 0.871 1.00 0.00 C ATOM 864 CG1 VAL A 51 -3.409 5.057 2.073 1.00 0.00 C ATOM 865 CG2 VAL A 51 -1.911 3.484 0.847 1.00 0.00 C ATOM 0 H VAL A 51 -3.829 3.280 -1.121 1.00 0.00 H new ATOM 0 HA VAL A 51 -3.858 6.099 -0.301 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.684 5.600 0.947 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -2.849 4.842 2.983 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -3.779 6.082 2.108 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.251 4.370 1.995 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -1.372 3.301 1.777 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.711 2.752 0.741 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -1.224 3.394 0.006 1.00 0.00 H new ATOM 875 N PRO A 52 -2.227 6.557 -2.205 1.00 0.00 N ATOM 876 CA PRO A 52 -1.276 6.834 -3.289 1.00 0.00 C ATOM 877 C PRO A 52 0.148 6.993 -2.761 1.00 0.00 C ATOM 878 O PRO A 52 0.810 7.998 -3.025 1.00 0.00 O ATOM 879 CB PRO A 52 -1.779 8.156 -3.874 1.00 0.00 C ATOM 880 CG PRO A 52 -2.492 8.819 -2.747 1.00 0.00 C ATOM 881 CD PRO A 52 -3.091 7.713 -1.927 1.00 0.00 C ATOM 0 HA PRO A 52 -1.231 6.025 -4.018 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.953 8.769 -4.236 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.445 7.987 -4.720 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -1.805 9.419 -2.150 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.265 9.493 -3.117 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -3.097 7.961 -0.866 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.124 7.518 -2.214 1.00 0.00 H new ATOM 889 N SER A 53 0.612 6.001 -2.009 1.00 0.00 N ATOM 890 CA SER A 53 1.943 6.035 -1.439 1.00 0.00 C ATOM 891 C SER A 53 3.004 5.957 -2.523 1.00 0.00 C ATOM 892 O SER A 53 3.415 4.873 -2.920 1.00 0.00 O ATOM 893 CB SER A 53 2.125 4.879 -0.448 1.00 0.00 C ATOM 894 OG SER A 53 0.951 4.674 0.323 1.00 0.00 O ATOM 0 H SER A 53 0.079 5.162 -1.782 1.00 0.00 H new ATOM 0 HA SER A 53 2.059 6.982 -0.912 1.00 0.00 H new ATOM 0 HB2 SER A 53 2.371 3.966 -0.991 1.00 0.00 H new ATOM 0 HB3 SER A 53 2.965 5.092 0.213 1.00 0.00 H new ATOM 0 HG SER A 53 0.832 5.424 0.943 1.00 0.00 H new ATOM 900 N ASN A 54 3.465 7.113 -2.982 1.00 0.00 N ATOM 901 CA ASN A 54 4.515 7.160 -3.993 1.00 0.00 C ATOM 902 C ASN A 54 5.875 6.874 -3.355 1.00 0.00 C ATOM 903 O ASN A 54 6.873 6.680 -4.052 1.00 0.00 O ATOM 904 CB ASN A 54 4.547 8.530 -4.674 1.00 0.00 C ATOM 905 CG ASN A 54 3.285 8.817 -5.460 1.00 0.00 C ATOM 906 OD1 ASN A 54 2.669 9.870 -5.303 1.00 0.00 O ATOM 907 ND2 ASN A 54 2.895 7.879 -6.313 1.00 0.00 N ATOM 0 H ASN A 54 3.131 8.026 -2.673 1.00 0.00 H new ATOM 0 HA ASN A 54 4.301 6.398 -4.743 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.685 9.304 -3.919 1.00 0.00 H new ATOM 0 HB3 ASN A 54 5.407 8.580 -5.342 1.00 0.00 H new ATOM 0 HD21 ASN A 54 2.053 8.016 -6.872 1.00 0.00 H new ATOM 0 HD22 ASN A 54 3.437 7.021 -6.410 1.00 0.00 H new ATOM 914 N TYR A 55 5.905 6.854 -2.020 1.00 0.00 N ATOM 915 CA TYR A 55 7.121 6.599 -1.277 1.00 0.00 C ATOM 916 C TYR A 55 7.438 5.103 -1.175 1.00 0.00 C ATOM 917 O TYR A 55 8.375 4.708 -0.484 1.00 0.00 O ATOM 918 CB TYR A 55 6.998 7.192 0.117 1.00 0.00 C ATOM 919 CG TYR A 55 7.019 8.701 0.147 1.00 0.00 C ATOM 920 CD1 TYR A 55 8.236 9.406 0.204 1.00 0.00 C ATOM 921 CD2 TYR A 55 5.820 9.437 0.122 1.00 0.00 C ATOM 922 CE1 TYR A 55 8.256 10.804 0.233 1.00 0.00 C ATOM 923 CE2 TYR A 55 5.832 10.836 0.150 1.00 0.00 C ATOM 924 CZ TYR A 55 7.051 11.516 0.208 1.00 0.00 C ATOM 925 OH TYR A 55 7.064 12.895 0.238 1.00 0.00 O ATOM 0 H TYR A 55 5.085 7.015 -1.435 1.00 0.00 H new ATOM 0 HA TYR A 55 7.942 7.070 -1.818 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.069 6.843 0.568 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.814 6.815 0.734 1.00 0.00 H new ATOM 0 HD1 TYR A 55 9.167 8.860 0.226 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.876 8.914 0.081 1.00 0.00 H new ATOM 0 HE1 TYR A 55 9.197 11.332 0.275 1.00 0.00 H new ATOM 0 HE2 TYR A 55 4.904 11.387 0.127 1.00 0.00 H new ATOM 0 HH TYR A 55 6.144 13.231 0.213 1.00 0.00 H new ATOM 935 N VAL A 56 6.669 4.266 -1.860 1.00 0.00 N ATOM 936 CA VAL A 56 6.910 2.831 -1.823 1.00 0.00 C ATOM 937 C VAL A 56 7.248 2.311 -3.213 1.00 0.00 C ATOM 938 O VAL A 56 6.720 2.794 -4.215 1.00 0.00 O ATOM 939 CB VAL A 56 5.696 2.060 -1.264 1.00 0.00 C ATOM 940 CG1 VAL A 56 4.478 2.240 -2.157 1.00 0.00 C ATOM 941 CG2 VAL A 56 6.027 0.582 -1.092 1.00 0.00 C ATOM 0 H VAL A 56 5.882 4.553 -2.442 1.00 0.00 H new ATOM 0 HA VAL A 56 7.755 2.664 -1.156 1.00 0.00 H new ATOM 0 HB VAL A 56 5.458 2.472 -0.283 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.636 1.686 -1.740 1.00 0.00 H new ATOM 0 HG12 VAL A 56 4.223 3.298 -2.216 1.00 0.00 H new ATOM 0 HG13 VAL A 56 4.700 1.865 -3.156 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.157 0.058 -0.697 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.300 0.156 -2.057 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.861 0.474 -0.399 1.00 0.00 H new ATOM 951 N GLU A 57 8.137 1.329 -3.266 1.00 0.00 N ATOM 952 CA GLU A 57 8.555 0.745 -4.531 1.00 0.00 C ATOM 953 C GLU A 57 8.420 -0.772 -4.498 1.00 0.00 C ATOM 954 O GLU A 57 8.420 -1.383 -3.429 1.00 0.00 O ATOM 955 CB GLU A 57 10.001 1.137 -4.835 1.00 0.00 C ATOM 956 CG GLU A 57 10.170 2.607 -5.182 1.00 0.00 C ATOM 957 CD GLU A 57 11.607 2.973 -5.502 1.00 0.00 C ATOM 958 OE1 GLU A 57 11.837 4.098 -5.996 1.00 0.00 O ATOM 959 OE2 GLU A 57 12.505 2.137 -5.259 1.00 0.00 O ATOM 0 H GLU A 57 8.583 0.920 -2.445 1.00 0.00 H new ATOM 0 HA GLU A 57 7.907 1.129 -5.319 1.00 0.00 H new ATOM 0 HB2 GLU A 57 10.622 0.902 -3.971 1.00 0.00 H new ATOM 0 HB3 GLU A 57 10.367 0.532 -5.664 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.539 2.849 -6.037 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.822 3.215 -4.347 1.00 0.00 H new ATOM 967 N ARG A 58 8.303 -1.374 -5.675 1.00 0.00 N ATOM 968 CA ARG A 58 8.165 -2.819 -5.781 1.00 0.00 C ATOM 969 C ARG A 58 9.490 -3.512 -5.487 1.00 0.00 C ATOM 970 O ARG A 58 10.556 -3.024 -5.863 1.00 0.00 O ATOM 971 CB ARG A 58 7.670 -3.202 -7.176 1.00 0.00 C ATOM 972 CG ARG A 58 6.218 -2.832 -7.425 1.00 0.00 C ATOM 973 CD ARG A 58 5.781 -3.192 -8.831 1.00 0.00 C ATOM 974 NE ARG A 58 5.657 -4.639 -9.003 1.00 0.00 N ATOM 975 CZ ARG A 58 6.659 -5.435 -9.377 1.00 0.00 C ATOM 976 NH1 ARG A 58 7.857 -4.929 -9.658 1.00 0.00 N ATOM 977 NH2 ARG A 58 6.463 -6.743 -9.475 1.00 0.00 N ATOM 0 H ARG A 58 8.301 -0.883 -6.569 1.00 0.00 H new ATOM 0 HA ARG A 58 7.434 -3.147 -5.043 1.00 0.00 H new ATOM 0 HB2 ARG A 58 8.295 -2.712 -7.922 1.00 0.00 H new ATOM 0 HB3 ARG A 58 7.792 -4.276 -7.314 1.00 0.00 H new ATOM 0 HG2 ARG A 58 5.583 -3.346 -6.704 1.00 0.00 H new ATOM 0 HG3 ARG A 58 6.082 -1.762 -7.264 1.00 0.00 H new ATOM 0 HD2 ARG A 58 4.825 -2.716 -9.048 1.00 0.00 H new ATOM 0 HD3 ARG A 58 6.502 -2.800 -9.548 1.00 0.00 H new ATOM 0 HE ARG A 58 4.748 -5.066 -8.826 1.00 0.00 H new ATOM 0 HH11 ARG A 58 8.015 -3.924 -9.588 1.00 0.00 H new ATOM 0 HH12 ARG A 58 8.617 -5.546 -9.943 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.547 -7.139 -9.264 1.00 0.00 H new ATOM 0 HH22 ARG A 58 7.229 -7.353 -9.761 1.00 0.00 H new ATOM 991 N LYS A 59 9.416 -4.654 -4.812 1.00 0.00 N ATOM 992 CA LYS A 59 10.608 -5.416 -4.466 1.00 0.00 C ATOM 993 C LYS A 59 10.351 -6.914 -4.592 1.00 0.00 C ATOM 994 O LYS A 59 11.314 -7.657 -4.871 1.00 0.00 O ATOM 995 CB LYS A 59 11.054 -5.084 -3.041 1.00 0.00 C ATOM 996 CG LYS A 59 11.621 -3.681 -2.891 1.00 0.00 C ATOM 997 CD LYS A 59 12.110 -3.434 -1.476 1.00 0.00 C ATOM 998 CE LYS A 59 12.654 -2.026 -1.302 1.00 0.00 C ATOM 999 NZ LYS A 59 14.055 -1.907 -1.794 1.00 0.00 N ATOM 0 H LYS A 59 8.542 -5.072 -4.494 1.00 0.00 H new ATOM 0 HA LYS A 59 11.400 -5.140 -5.162 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.204 -5.197 -2.368 1.00 0.00 H new ATOM 0 HB3 LYS A 59 11.807 -5.807 -2.728 1.00 0.00 H new ATOM 0 HG2 LYS A 59 12.444 -3.542 -3.592 1.00 0.00 H new ATOM 0 HG3 LYS A 59 10.856 -2.948 -3.147 1.00 0.00 H new ATOM 0 HD2 LYS A 59 11.291 -3.596 -0.775 1.00 0.00 H new ATOM 0 HD3 LYS A 59 12.888 -4.157 -1.229 1.00 0.00 H new ATOM 0 HE2 LYS A 59 12.019 -1.322 -1.841 1.00 0.00 H new ATOM 0 HE3 LYS A 59 12.614 -1.749 -0.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 14.649 -1.484 -1.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 14.420 -2.851 -2.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 14.076 -1.303 -2.640 1.00 0.00 H new TER 1013 LYS A 59