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 Single : A 1 MET CE :methyl -165:sc= -0.0163 (180deg=-0.28) USER MOD Single : A 1 MET N :NH3+ -174:sc= 0 (180deg=-0.0435) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 165:sc= -0.0159 (180deg=-0.193) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.45) 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= 0 K(o=0,f=-0.98) 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 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 0.0811 K(o=0.081,f=-4.9!) USER MOD Single : A 46 ASN : amide:sc= -0.102 X(o=-0.1,f=-0.31) USER MOD Single : A 48 THR OG1 : rot -150:sc= -1.03 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 49:sc= 0.281 USER MOD Single : A 54 ASN : amide:sc= -0.092 K(o=-0.092,f=-1.2) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -120:sc= -0.122 (180deg=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.563 -14.550 -13.565 1.00 0.00 N ATOM 2 CA MET A 1 -1.501 -15.371 -12.751 1.00 0.00 C ATOM 3 C MET A 1 -2.014 -14.579 -11.551 1.00 0.00 C ATOM 4 O MET A 1 -3.208 -14.304 -11.441 1.00 0.00 O ATOM 5 CB MET A 1 -0.774 -16.633 -12.274 1.00 0.00 C ATOM 6 CG MET A 1 -0.502 -17.640 -13.380 1.00 0.00 C ATOM 7 SD MET A 1 0.330 -19.122 -12.777 1.00 0.00 S ATOM 8 CE MET A 1 1.950 -18.465 -12.387 1.00 0.00 C ATOM 0 H1 MET A 1 -0.306 -15.070 -14.428 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.022 -13.653 -13.824 1.00 0.00 H new ATOM 0 H3 MET A 1 0.295 -14.352 -13.012 1.00 0.00 H new ATOM 0 HA MET A 1 -2.358 -15.646 -13.365 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.173 -16.345 -11.817 1.00 0.00 H new ATOM 0 HB3 MET A 1 -1.370 -17.113 -11.497 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.444 -17.922 -13.850 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.110 -17.172 -14.151 1.00 0.00 H new ATOM 0 HE1 MET A 1 2.655 -19.287 -12.259 1.00 0.00 H new ATOM 0 HE2 MET A 1 2.287 -17.822 -13.200 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.896 -17.886 -11.465 1.00 0.00 H new ATOM 20 N THR A 2 -1.100 -14.211 -10.657 1.00 0.00 N ATOM 21 CA THR A 2 -1.456 -13.446 -9.467 1.00 0.00 C ATOM 22 C THR A 2 -1.669 -11.977 -9.814 1.00 0.00 C ATOM 23 O THR A 2 -0.820 -11.353 -10.451 1.00 0.00 O ATOM 24 CB THR A 2 -0.362 -13.562 -8.405 1.00 0.00 C ATOM 25 OG1 THR A 2 -0.081 -14.922 -8.109 1.00 0.00 O ATOM 26 CG2 THR A 2 -0.720 -12.868 -7.108 1.00 0.00 C ATOM 0 H THR A 2 -0.107 -14.431 -10.735 1.00 0.00 H new ATOM 0 HA THR A 2 -2.385 -13.858 -9.072 1.00 0.00 H new ATOM 0 HB THR A 2 0.512 -13.071 -8.834 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.623 -14.970 -7.429 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.096 -12.986 -6.395 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.886 -11.807 -7.297 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.628 -13.310 -6.697 1.00 0.00 H new ATOM 34 N GLU A 3 -2.799 -11.424 -9.384 1.00 0.00 N ATOM 35 CA GLU A 3 -3.109 -10.021 -9.644 1.00 0.00 C ATOM 36 C GLU A 3 -2.623 -9.111 -8.510 1.00 0.00 C ATOM 37 O GLU A 3 -2.751 -7.888 -8.593 1.00 0.00 O ATOM 38 CB GLU A 3 -4.616 -9.842 -9.843 1.00 0.00 C ATOM 39 CG GLU A 3 -5.140 -10.455 -11.132 1.00 0.00 C ATOM 40 CD GLU A 3 -6.636 -10.269 -11.308 1.00 0.00 C ATOM 41 OE1 GLU A 3 -7.301 -9.842 -10.340 1.00 0.00 O ATOM 42 OE2 GLU A 3 -7.142 -10.550 -12.415 1.00 0.00 O ATOM 0 H GLU A 3 -3.514 -11.924 -8.855 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.583 -9.732 -10.554 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.141 -10.290 -8.999 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.850 -8.778 -9.836 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.621 -10.007 -11.979 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.907 -11.520 -11.143 1.00 0.00 H new ATOM 50 N GLU A 4 -2.065 -9.703 -7.450 1.00 0.00 N ATOM 51 CA GLU A 4 -1.569 -8.933 -6.316 1.00 0.00 C ATOM 52 C GLU A 4 -0.081 -8.642 -6.458 1.00 0.00 C ATOM 53 O GLU A 4 0.697 -9.495 -6.885 1.00 0.00 O ATOM 54 CB GLU A 4 -1.831 -9.689 -5.010 1.00 0.00 C ATOM 55 CG GLU A 4 -3.303 -9.774 -4.642 1.00 0.00 C ATOM 56 CD GLU A 4 -3.544 -10.542 -3.355 1.00 0.00 C ATOM 57 OE1 GLU A 4 -4.683 -10.498 -2.844 1.00 0.00 O ATOM 58 OE2 GLU A 4 -2.596 -11.188 -2.859 1.00 0.00 O ATOM 0 H GLU A 4 -1.948 -10.712 -7.358 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.102 -7.982 -6.295 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.428 -10.698 -5.097 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.290 -9.198 -4.201 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.706 -8.766 -4.539 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.849 -10.254 -5.454 1.00 0.00 H new ATOM 66 N VAL A 5 0.304 -7.427 -6.093 1.00 0.00 N ATOM 67 CA VAL A 5 1.694 -7.004 -6.170 1.00 0.00 C ATOM 68 C VAL A 5 2.250 -6.745 -4.769 1.00 0.00 C ATOM 69 O VAL A 5 1.641 -6.033 -3.973 1.00 0.00 O ATOM 70 CB VAL A 5 1.828 -5.728 -7.028 1.00 0.00 C ATOM 71 CG1 VAL A 5 3.285 -5.293 -7.146 1.00 0.00 C ATOM 72 CG2 VAL A 5 1.209 -5.936 -8.405 1.00 0.00 C ATOM 0 H VAL A 5 -0.332 -6.713 -5.738 1.00 0.00 H new ATOM 0 HA VAL A 5 2.267 -7.804 -6.639 1.00 0.00 H new ATOM 0 HB VAL A 5 1.283 -4.928 -6.527 1.00 0.00 H new ATOM 0 HG11 VAL A 5 3.347 -4.392 -7.756 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.685 -5.088 -6.153 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.865 -6.088 -7.613 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.315 -5.024 -8.993 1.00 0.00 H new ATOM 0 HG22 VAL A 5 1.717 -6.756 -8.912 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.152 -6.177 -8.296 1.00 0.00 H new ATOM 82 N ILE A 6 3.410 -7.325 -4.475 1.00 0.00 N ATOM 83 CA ILE A 6 4.037 -7.149 -3.170 1.00 0.00 C ATOM 84 C ILE A 6 5.214 -6.186 -3.257 1.00 0.00 C ATOM 85 O ILE A 6 6.168 -6.421 -3.998 1.00 0.00 O ATOM 86 CB ILE A 6 4.527 -8.490 -2.587 1.00 0.00 C ATOM 87 CG1 ILE A 6 3.401 -9.533 -2.654 1.00 0.00 C ATOM 88 CG2 ILE A 6 5.023 -8.296 -1.156 1.00 0.00 C ATOM 89 CD1 ILE A 6 3.696 -10.823 -1.909 1.00 0.00 C ATOM 0 H ILE A 6 3.932 -7.918 -5.120 1.00 0.00 H new ATOM 0 HA ILE A 6 3.275 -6.736 -2.508 1.00 0.00 H new ATOM 0 HB ILE A 6 5.364 -8.856 -3.181 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.490 -9.093 -2.248 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.202 -9.769 -3.699 1.00 0.00 H new ATOM 0 HG21 ILE A 6 5.366 -9.251 -0.757 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.848 -7.583 -1.150 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.210 -7.915 -0.538 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.849 -11.502 -2.008 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.587 -11.290 -2.329 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.864 -10.604 -0.854 1.00 0.00 H new ATOM 101 N VAL A 7 5.143 -5.101 -2.492 1.00 0.00 N ATOM 102 CA VAL A 7 6.204 -4.105 -2.487 1.00 0.00 C ATOM 103 C VAL A 7 6.597 -3.733 -1.060 1.00 0.00 C ATOM 104 O VAL A 7 5.850 -3.989 -0.116 1.00 0.00 O ATOM 105 CB VAL A 7 5.778 -2.831 -3.246 1.00 0.00 C ATOM 106 CG1 VAL A 7 5.539 -3.136 -4.716 1.00 0.00 C ATOM 107 CG2 VAL A 7 4.532 -2.222 -2.622 1.00 0.00 C ATOM 0 H VAL A 7 4.363 -4.891 -1.869 1.00 0.00 H new ATOM 0 HA VAL A 7 7.063 -4.547 -2.992 1.00 0.00 H new ATOM 0 HB VAL A 7 6.589 -2.106 -3.171 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.240 -2.224 -5.233 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.456 -3.521 -5.162 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.750 -3.882 -4.809 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.250 -1.325 -3.173 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.716 -2.943 -2.661 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.736 -1.960 -1.584 1.00 0.00 H new ATOM 117 N ILE A 8 7.768 -3.119 -0.909 1.00 0.00 N ATOM 118 CA ILE A 8 8.249 -2.707 0.406 1.00 0.00 C ATOM 119 C ILE A 8 8.386 -1.193 0.477 1.00 0.00 C ATOM 120 O ILE A 8 9.016 -0.580 -0.383 1.00 0.00 O ATOM 121 CB ILE A 8 9.608 -3.346 0.755 1.00 0.00 C ATOM 122 CG1 ILE A 8 9.569 -4.855 0.468 1.00 0.00 C ATOM 123 CG2 ILE A 8 9.947 -3.058 2.216 1.00 0.00 C ATOM 124 CD1 ILE A 8 10.874 -5.583 0.740 1.00 0.00 C ATOM 0 H ILE A 8 8.399 -2.897 -1.679 1.00 0.00 H new ATOM 0 HA ILE A 8 7.509 -3.050 1.129 1.00 0.00 H new ATOM 0 HB ILE A 8 10.391 -2.912 0.133 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.783 -5.307 1.073 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.294 -5.006 -0.576 1.00 0.00 H new ATOM 0 HG21 ILE A 8 10.908 -3.510 2.462 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.002 -1.981 2.371 1.00 0.00 H new ATOM 0 HG23 ILE A 8 9.173 -3.478 2.859 1.00 0.00 H new ATOM 0 HD11 ILE A 8 10.755 -6.642 0.510 1.00 0.00 H new ATOM 0 HD12 ILE A 8 11.662 -5.163 0.115 1.00 0.00 H new ATOM 0 HD13 ILE A 8 11.143 -5.468 1.790 1.00 0.00 H new ATOM 136 N ALA A 9 7.795 -0.592 1.506 1.00 0.00 N ATOM 137 CA ALA A 9 7.850 0.856 1.667 1.00 0.00 C ATOM 138 C ALA A 9 9.234 1.306 2.123 1.00 0.00 C ATOM 139 O ALA A 9 9.921 0.598 2.858 1.00 0.00 O ATOM 140 CB ALA A 9 6.787 1.322 2.659 1.00 0.00 C ATOM 0 H ALA A 9 7.276 -1.082 2.235 1.00 0.00 H new ATOM 0 HA ALA A 9 7.649 1.311 0.697 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.841 2.405 2.768 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.799 1.043 2.292 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.961 0.851 3.626 1.00 0.00 H new ATOM 146 N LYS A 10 9.631 2.494 1.669 1.00 0.00 N ATOM 147 CA LYS A 10 10.929 3.063 2.017 1.00 0.00 C ATOM 148 C LYS A 10 10.777 4.268 2.945 1.00 0.00 C ATOM 149 O LYS A 10 11.715 4.628 3.654 1.00 0.00 O ATOM 150 CB LYS A 10 11.683 3.492 0.758 1.00 0.00 C ATOM 151 CG LYS A 10 12.076 2.351 -0.169 1.00 0.00 C ATOM 152 CD LYS A 10 12.847 2.875 -1.374 1.00 0.00 C ATOM 153 CE LYS A 10 14.235 3.361 -0.985 1.00 0.00 C ATOM 154 NZ LYS A 10 15.119 2.245 -0.550 1.00 0.00 N ATOM 0 H LYS A 10 9.067 3.083 1.056 1.00 0.00 H new ATOM 0 HA LYS A 10 11.494 2.289 2.536 1.00 0.00 H new ATOM 0 HB2 LYS A 10 11.064 4.196 0.202 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.585 4.027 1.056 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.687 1.629 0.374 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.182 1.824 -0.504 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.934 2.087 -2.122 1.00 0.00 H new ATOM 0 HD3 LYS A 10 12.291 3.692 -1.835 1.00 0.00 H new ATOM 0 HE2 LYS A 10 14.690 3.873 -1.833 1.00 0.00 H new ATOM 0 HE3 LYS A 10 14.150 4.091 -0.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 16.107 2.569 -0.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.845 1.937 0.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 15.023 1.448 -1.211 1.00 0.00 H new ATOM 168 N TRP A 11 9.598 4.887 2.936 1.00 0.00 N ATOM 169 CA TRP A 11 9.336 6.051 3.785 1.00 0.00 C ATOM 170 C TRP A 11 7.953 5.963 4.420 1.00 0.00 C ATOM 171 O TRP A 11 6.997 5.495 3.802 1.00 0.00 O ATOM 172 CB TRP A 11 9.457 7.360 3.005 1.00 0.00 C ATOM 173 CG TRP A 11 10.813 7.600 2.425 1.00 0.00 C ATOM 174 CD1 TRP A 11 11.955 7.913 3.111 1.00 0.00 C ATOM 175 CD2 TRP A 11 11.173 7.560 1.043 1.00 0.00 C ATOM 176 NE1 TRP A 11 13.008 8.071 2.240 1.00 0.00 N ATOM 177 CE2 TRP A 11 12.566 7.861 0.968 1.00 0.00 C ATOM 178 CE3 TRP A 11 10.462 7.296 -0.157 1.00 0.00 C ATOM 179 CZ2 TRP A 11 13.262 7.910 -0.262 1.00 0.00 C ATOM 180 CZ3 TRP A 11 11.152 7.343 -1.381 1.00 0.00 C ATOM 181 CH2 TRP A 11 12.544 7.648 -1.423 1.00 0.00 C ATOM 0 H TRP A 11 8.810 4.604 2.353 1.00 0.00 H new ATOM 0 HA TRP A 11 10.092 6.047 4.570 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.723 7.359 2.199 1.00 0.00 H new ATOM 0 HB3 TRP A 11 9.204 8.189 3.666 1.00 0.00 H new ATOM 0 HD1 TRP A 11 12.020 8.021 4.184 1.00 0.00 H new ATOM 0 HE1 TRP A 11 13.965 8.307 2.504 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.408 7.063 -0.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 14.316 8.143 -0.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 10.621 7.146 -2.301 1.00 0.00 H new ATOM 0 HH2 TRP A 11 13.051 7.676 -2.376 1.00 0.00 H new ATOM 192 N ASP A 12 7.868 6.400 5.673 1.00 0.00 N ATOM 193 CA ASP A 12 6.618 6.361 6.421 1.00 0.00 C ATOM 194 C ASP A 12 5.571 7.286 5.810 1.00 0.00 C ATOM 195 O ASP A 12 5.816 8.473 5.599 1.00 0.00 O ATOM 196 CB ASP A 12 6.867 6.745 7.880 1.00 0.00 C ATOM 197 CG ASP A 12 5.650 6.511 8.752 1.00 0.00 C ATOM 198 OD1 ASP A 12 4.532 6.429 8.202 1.00 0.00 O ATOM 199 OD2 ASP A 12 5.816 6.406 9.985 1.00 0.00 O ATOM 0 H ASP A 12 8.655 6.787 6.193 1.00 0.00 H new ATOM 0 HA ASP A 12 6.233 5.342 6.375 1.00 0.00 H new ATOM 0 HB2 ASP A 12 7.706 6.166 8.268 1.00 0.00 H new ATOM 0 HB3 ASP A 12 7.153 7.796 7.933 1.00 0.00 H new ATOM 205 N TYR A 13 4.396 6.726 5.539 1.00 0.00 N ATOM 206 CA TYR A 13 3.291 7.486 4.962 1.00 0.00 C ATOM 207 C TYR A 13 2.020 7.294 5.780 1.00 0.00 C ATOM 208 O TYR A 13 1.723 6.193 6.241 1.00 0.00 O ATOM 209 CB TYR A 13 3.050 7.072 3.505 1.00 0.00 C ATOM 210 CG TYR A 13 1.889 7.781 2.842 1.00 0.00 C ATOM 211 CD1 TYR A 13 2.095 9.007 2.169 1.00 0.00 C ATOM 212 CD2 TYR A 13 0.574 7.241 2.872 1.00 0.00 C ATOM 213 CE1 TYR A 13 1.033 9.679 1.545 1.00 0.00 C ATOM 214 CE2 TYR A 13 -0.492 7.911 2.248 1.00 0.00 C ATOM 215 CZ TYR A 13 -0.257 9.126 1.588 1.00 0.00 C ATOM 216 OH TYR A 13 -1.299 9.782 0.976 1.00 0.00 O ATOM 0 H TYR A 13 4.184 5.743 5.711 1.00 0.00 H new ATOM 0 HA TYR A 13 3.561 8.542 4.983 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.955 7.265 2.930 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.873 5.997 3.469 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.087 9.434 2.135 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.392 6.305 3.380 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.207 10.615 1.035 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.487 7.492 2.277 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.125 9.268 1.096 1.00 0.00 H new ATOM 226 N THR A 14 1.272 8.375 5.949 1.00 0.00 N ATOM 227 CA THR A 14 0.027 8.335 6.701 1.00 0.00 C ATOM 228 C THR A 14 -1.171 8.308 5.760 1.00 0.00 C ATOM 229 O THR A 14 -1.236 9.074 4.799 1.00 0.00 O ATOM 230 CB THR A 14 -0.067 9.544 7.635 1.00 0.00 C ATOM 231 OG1 THR A 14 1.038 9.583 8.522 1.00 0.00 O ATOM 232 CG2 THR A 14 -1.328 9.553 8.472 1.00 0.00 C ATOM 0 H THR A 14 1.507 9.294 5.574 1.00 0.00 H new ATOM 0 HA THR A 14 0.018 7.423 7.299 1.00 0.00 H new ATOM 0 HB THR A 14 -0.076 10.415 6.980 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.959 10.364 9.109 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.334 10.435 9.112 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.199 9.574 7.817 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.361 8.656 9.090 1.00 0.00 H new ATOM 240 N ALA A 15 -2.124 7.424 6.041 1.00 0.00 N ATOM 241 CA ALA A 15 -3.327 7.296 5.223 1.00 0.00 C ATOM 242 C ALA A 15 -4.014 8.653 5.024 1.00 0.00 C ATOM 243 O ALA A 15 -4.270 9.376 5.986 1.00 0.00 O ATOM 244 CB ALA A 15 -4.277 6.294 5.866 1.00 0.00 C ATOM 0 H ALA A 15 -2.086 6.782 6.833 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.040 6.932 4.236 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.174 6.199 5.255 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.786 5.324 5.942 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.552 6.641 6.862 1.00 0.00 H new ATOM 250 N GLN A 16 -4.290 8.991 3.768 1.00 0.00 N ATOM 251 CA GLN A 16 -4.926 10.267 3.427 1.00 0.00 C ATOM 252 C GLN A 16 -6.377 10.336 3.924 1.00 0.00 C ATOM 253 O GLN A 16 -6.923 11.425 4.132 1.00 0.00 O ATOM 254 CB GLN A 16 -4.882 10.446 1.906 1.00 0.00 C ATOM 255 CG GLN A 16 -5.682 11.629 1.392 1.00 0.00 C ATOM 256 CD GLN A 16 -5.100 12.959 1.837 1.00 0.00 C ATOM 257 OE1 GLN A 16 -3.952 13.280 1.526 1.00 0.00 O ATOM 258 NE2 GLN A 16 -5.886 13.738 2.571 1.00 0.00 N ATOM 0 H GLN A 16 -4.084 8.399 2.964 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.379 11.070 3.921 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.844 10.562 1.596 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.256 9.537 1.434 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.715 11.596 0.303 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -6.710 11.549 1.745 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.831 13.433 2.806 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.545 14.641 2.900 1.00 0.00 H new ATOM 267 N GLN A 17 -6.988 9.175 4.103 1.00 0.00 N ATOM 268 CA GLN A 17 -8.369 9.086 4.564 1.00 0.00 C ATOM 269 C GLN A 17 -8.548 7.844 5.434 1.00 0.00 C ATOM 270 O GLN A 17 -7.651 7.010 5.526 1.00 0.00 O ATOM 271 CB GLN A 17 -9.325 9.021 3.369 1.00 0.00 C ATOM 272 CG GLN A 17 -9.435 10.326 2.594 1.00 0.00 C ATOM 273 CD GLN A 17 -10.326 10.203 1.371 1.00 0.00 C ATOM 274 OE1 GLN A 17 -10.461 9.125 0.792 1.00 0.00 O ATOM 275 NE2 GLN A 17 -10.935 11.313 0.968 1.00 0.00 N ATOM 0 H GLN A 17 -6.546 8.272 3.935 1.00 0.00 H new ATOM 0 HA GLN A 17 -8.599 9.974 5.152 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -8.991 8.235 2.692 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -10.315 8.736 3.724 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -9.829 11.102 3.250 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.440 10.646 2.284 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -10.795 12.185 1.478 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -11.543 11.293 0.149 1.00 0.00 H new ATOM 284 N ASP A 18 -9.709 7.726 6.067 1.00 0.00 N ATOM 285 CA ASP A 18 -9.996 6.583 6.931 1.00 0.00 C ATOM 286 C ASP A 18 -10.100 5.286 6.131 1.00 0.00 C ATOM 287 O ASP A 18 -9.710 4.219 6.603 1.00 0.00 O ATOM 288 CB ASP A 18 -11.294 6.832 7.697 1.00 0.00 C ATOM 289 CG ASP A 18 -11.553 5.786 8.763 1.00 0.00 C ATOM 290 OD1 ASP A 18 -12.386 6.044 9.655 1.00 0.00 O ATOM 291 OD2 ASP A 18 -10.924 4.709 8.706 1.00 0.00 O ATOM 0 H ASP A 18 -10.467 8.405 6.000 1.00 0.00 H new ATOM 0 HA ASP A 18 -9.170 6.473 7.634 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -11.253 7.817 8.162 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -12.128 6.845 6.996 1.00 0.00 H new ATOM 297 N GLN A 19 -10.629 5.388 4.923 1.00 0.00 N ATOM 298 CA GLN A 19 -10.792 4.221 4.053 1.00 0.00 C ATOM 299 C GLN A 19 -9.454 3.541 3.793 1.00 0.00 C ATOM 300 O GLN A 19 -9.358 2.312 3.782 1.00 0.00 O ATOM 301 CB GLN A 19 -11.435 4.635 2.728 1.00 0.00 C ATOM 302 CG GLN A 19 -12.891 5.037 2.871 1.00 0.00 C ATOM 303 CD GLN A 19 -13.514 5.464 1.558 1.00 0.00 C ATOM 304 OE1 GLN A 19 -12.864 6.094 0.723 1.00 0.00 O ATOM 305 NE2 GLN A 19 -14.784 5.125 1.371 1.00 0.00 N ATOM 0 H GLN A 19 -10.955 6.265 4.517 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.444 3.510 4.560 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.875 5.468 2.304 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.361 3.808 2.021 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -13.456 4.199 3.280 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -12.969 5.855 3.588 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -15.284 4.603 2.091 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -15.260 5.387 0.508 1.00 0.00 H new ATOM 314 N GLU A 20 -8.422 4.350 3.591 1.00 0.00 N ATOM 315 CA GLU A 20 -7.086 3.827 3.339 1.00 0.00 C ATOM 316 C GLU A 20 -6.375 3.486 4.645 1.00 0.00 C ATOM 317 O GLU A 20 -6.956 3.599 5.725 1.00 0.00 O ATOM 318 CB GLU A 20 -6.254 4.771 2.472 1.00 0.00 C ATOM 319 CG GLU A 20 -6.185 6.196 2.956 1.00 0.00 C ATOM 320 CD GLU A 20 -5.861 7.156 1.836 1.00 0.00 C ATOM 321 OE1 GLU A 20 -4.673 7.257 1.464 1.00 0.00 O ATOM 322 OE2 GLU A 20 -6.797 7.804 1.331 1.00 0.00 O ATOM 0 H GLU A 20 -8.484 5.368 3.597 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.201 2.903 2.773 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.240 4.378 2.405 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.664 4.767 1.462 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.138 6.473 3.407 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.427 6.278 3.735 1.00 0.00 H new ATOM 330 N LEU A 21 -5.140 3.007 4.539 1.00 0.00 N ATOM 331 CA LEU A 21 -4.389 2.583 5.716 1.00 0.00 C ATOM 332 C LEU A 21 -3.069 3.322 5.879 1.00 0.00 C ATOM 333 O LEU A 21 -2.540 3.909 4.935 1.00 0.00 O ATOM 334 CB LEU A 21 -4.094 1.090 5.613 1.00 0.00 C ATOM 335 CG LEU A 21 -5.268 0.162 5.920 1.00 0.00 C ATOM 336 CD1 LEU A 21 -6.299 0.205 4.797 1.00 0.00 C ATOM 337 CD2 LEU A 21 -4.770 -1.265 6.142 1.00 0.00 C ATOM 0 H LEU A 21 -4.640 2.903 3.656 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.007 2.812 6.584 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.740 0.877 4.604 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.278 0.851 6.295 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.751 0.507 6.834 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.126 -0.463 5.037 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.675 1.222 4.687 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.834 -0.113 3.864 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.617 -1.916 6.360 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.263 -1.617 5.244 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.074 -1.281 6.981 1.00 0.00 H new ATOM 349 N ASP A 22 -2.534 3.251 7.094 1.00 0.00 N ATOM 350 CA ASP A 22 -1.259 3.870 7.416 1.00 0.00 C ATOM 351 C ASP A 22 -0.124 2.891 7.146 1.00 0.00 C ATOM 352 O ASP A 22 -0.265 1.690 7.373 1.00 0.00 O ATOM 353 CB ASP A 22 -1.219 4.279 8.891 1.00 0.00 C ATOM 354 CG ASP A 22 -2.161 5.420 9.218 1.00 0.00 C ATOM 355 OD1 ASP A 22 -2.745 5.407 10.321 1.00 0.00 O ATOM 356 OD2 ASP A 22 -2.307 6.329 8.379 1.00 0.00 O ATOM 0 H ASP A 22 -2.971 2.765 7.877 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.142 4.756 6.792 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.474 3.417 9.508 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.202 4.569 9.154 1.00 0.00 H new ATOM 362 N ILE A 23 1.005 3.408 6.684 1.00 0.00 N ATOM 363 CA ILE A 23 2.167 2.575 6.413 1.00 0.00 C ATOM 364 C ILE A 23 3.398 3.163 7.096 1.00 0.00 C ATOM 365 O ILE A 23 3.388 4.323 7.509 1.00 0.00 O ATOM 366 CB ILE A 23 2.422 2.408 4.892 1.00 0.00 C ATOM 367 CG1 ILE A 23 2.829 3.735 4.250 1.00 0.00 C ATOM 368 CG2 ILE A 23 1.182 1.854 4.207 1.00 0.00 C ATOM 369 CD1 ILE A 23 3.369 3.596 2.839 1.00 0.00 C ATOM 0 H ILE A 23 1.141 4.400 6.489 1.00 0.00 H new ATOM 0 HA ILE A 23 1.965 1.583 6.817 1.00 0.00 H new ATOM 0 HB ILE A 23 3.244 1.704 4.765 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.965 4.399 4.234 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.586 4.211 4.873 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.375 1.742 3.140 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.933 0.883 4.635 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.348 2.540 4.355 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.635 4.580 2.453 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.253 2.959 2.849 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.607 3.150 2.200 1.00 0.00 H new ATOM 381 N LYS A 24 4.454 2.369 7.224 1.00 0.00 N ATOM 382 CA LYS A 24 5.674 2.839 7.873 1.00 0.00 C ATOM 383 C LYS A 24 6.820 2.965 6.879 1.00 0.00 C ATOM 384 O LYS A 24 6.661 2.718 5.685 1.00 0.00 O ATOM 385 CB LYS A 24 6.087 1.902 9.012 1.00 0.00 C ATOM 386 CG LYS A 24 5.046 1.772 10.111 1.00 0.00 C ATOM 387 CD LYS A 24 5.493 0.784 11.177 1.00 0.00 C ATOM 388 CE LYS A 24 4.506 0.724 12.331 1.00 0.00 C ATOM 389 NZ LYS A 24 4.861 -0.340 13.311 1.00 0.00 N ATOM 0 H LYS A 24 4.492 1.406 6.891 1.00 0.00 H new ATOM 0 HA LYS A 24 5.458 3.825 8.283 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.291 0.914 8.600 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.018 2.265 9.448 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.870 2.747 10.566 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.099 1.444 9.682 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.598 -0.207 10.735 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.475 1.071 11.552 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.480 1.689 12.837 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.504 0.540 11.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.164 -0.348 14.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.861 -1.265 12.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.806 -0.151 13.701 1.00 0.00 H new ATOM 403 N LYS A 25 7.973 3.370 7.392 1.00 0.00 N ATOM 404 CA LYS A 25 9.159 3.560 6.572 1.00 0.00 C ATOM 405 C LYS A 25 9.625 2.272 5.898 1.00 0.00 C ATOM 406 O LYS A 25 9.851 2.249 4.690 1.00 0.00 O ATOM 407 CB LYS A 25 10.289 4.139 7.423 1.00 0.00 C ATOM 408 CG LYS A 25 11.528 4.481 6.618 1.00 0.00 C ATOM 409 CD LYS A 25 12.486 5.357 7.404 1.00 0.00 C ATOM 410 CE LYS A 25 12.015 6.802 7.435 1.00 0.00 C ATOM 411 NZ LYS A 25 12.889 7.653 8.286 1.00 0.00 N ATOM 0 H LYS A 25 8.112 3.575 8.382 1.00 0.00 H new ATOM 0 HA LYS A 25 8.891 4.257 5.778 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.932 5.037 7.927 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.555 3.422 8.199 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.035 3.562 6.322 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.236 4.993 5.701 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.575 4.979 8.423 1.00 0.00 H new ATOM 0 HD3 LYS A 25 13.479 5.306 6.957 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.998 7.200 6.420 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.993 6.842 7.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.534 8.630 8.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.886 7.289 9.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.860 7.635 7.913 1.00 0.00 H new ATOM 425 N ASN A 26 9.796 1.215 6.681 1.00 0.00 N ATOM 426 CA ASN A 26 10.272 -0.064 6.154 1.00 0.00 C ATOM 427 C ASN A 26 9.164 -1.116 6.059 1.00 0.00 C ATOM 428 O ASN A 26 9.382 -2.201 5.517 1.00 0.00 O ATOM 429 CB ASN A 26 11.406 -0.590 7.035 1.00 0.00 C ATOM 430 CG ASN A 26 12.653 0.266 6.944 1.00 0.00 C ATOM 431 OD1 ASN A 26 12.885 0.940 5.940 1.00 0.00 O ATOM 432 ND2 ASN A 26 13.462 0.246 7.996 1.00 0.00 N ATOM 0 H ASN A 26 9.613 1.215 7.684 1.00 0.00 H new ATOM 0 HA ASN A 26 10.629 0.118 5.140 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.070 -0.628 8.071 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.647 -1.611 6.740 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.316 0.804 7.994 1.00 0.00 H new ATOM 0 HD22 ASN A 26 13.230 -0.327 8.807 1.00 0.00 H new ATOM 439 N GLU A 27 7.982 -0.811 6.591 1.00 0.00 N ATOM 440 CA GLU A 27 6.866 -1.754 6.560 1.00 0.00 C ATOM 441 C GLU A 27 6.579 -2.230 5.137 1.00 0.00 C ATOM 442 O GLU A 27 6.727 -1.480 4.177 1.00 0.00 O ATOM 443 CB GLU A 27 5.617 -1.110 7.172 1.00 0.00 C ATOM 444 CG GLU A 27 4.367 -1.968 7.090 1.00 0.00 C ATOM 445 CD GLU A 27 3.120 -1.236 7.562 1.00 0.00 C ATOM 446 OE1 GLU A 27 2.011 -1.786 7.398 1.00 0.00 O ATOM 447 OE2 GLU A 27 3.254 -0.113 8.097 1.00 0.00 O ATOM 0 H GLU A 27 7.773 0.077 7.047 1.00 0.00 H new ATOM 0 HA GLU A 27 7.143 -2.627 7.152 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.817 -0.879 8.218 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.427 -0.163 6.668 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.223 -2.296 6.060 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.507 -2.865 7.693 1.00 0.00 H new ATOM 455 N ARG A 28 6.174 -3.486 5.020 1.00 0.00 N ATOM 456 CA ARG A 28 5.868 -4.078 3.734 1.00 0.00 C ATOM 457 C ARG A 28 4.361 -4.135 3.517 1.00 0.00 C ATOM 458 O ARG A 28 3.624 -4.661 4.351 1.00 0.00 O ATOM 459 CB ARG A 28 6.466 -5.479 3.666 1.00 0.00 C ATOM 460 CG ARG A 28 7.985 -5.490 3.713 1.00 0.00 C ATOM 461 CD ARG A 28 8.537 -6.887 3.503 1.00 0.00 C ATOM 462 NE ARG A 28 9.998 -6.905 3.522 1.00 0.00 N ATOM 463 CZ ARG A 28 10.729 -8.006 3.364 1.00 0.00 C ATOM 464 NH1 ARG A 28 10.143 -9.183 3.170 1.00 0.00 N ATOM 465 NH2 ARG A 28 12.053 -7.932 3.397 1.00 0.00 N ATOM 0 H ARG A 28 6.050 -4.117 5.811 1.00 0.00 H new ATOM 0 HA ARG A 28 6.302 -3.462 2.946 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.080 -6.071 4.496 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.135 -5.963 2.747 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.379 -4.823 2.946 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.323 -5.105 4.675 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.156 -7.549 4.281 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.182 -7.278 2.550 1.00 0.00 H new ATOM 0 HE ARG A 28 10.487 -6.021 3.665 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.125 -9.248 3.141 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.711 -10.022 3.050 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.510 -7.032 3.543 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.614 -8.775 3.276 1.00 0.00 H new ATOM 479 N LEU A 29 3.903 -3.579 2.402 1.00 0.00 N ATOM 480 CA LEU A 29 2.482 -3.555 2.093 1.00 0.00 C ATOM 481 C LEU A 29 2.168 -4.395 0.856 1.00 0.00 C ATOM 482 O LEU A 29 2.973 -4.474 -0.074 1.00 0.00 O ATOM 483 CB LEU A 29 2.034 -2.116 1.857 1.00 0.00 C ATOM 484 CG LEU A 29 1.920 -1.216 3.093 1.00 0.00 C ATOM 485 CD1 LEU A 29 0.592 -1.449 3.805 1.00 0.00 C ATOM 486 CD2 LEU A 29 3.085 -1.425 4.047 1.00 0.00 C ATOM 0 H LEU A 29 4.496 -3.139 1.698 1.00 0.00 H new ATOM 0 HA LEU A 29 1.944 -3.980 2.940 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.734 -1.652 1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.063 -2.139 1.363 1.00 0.00 H new ATOM 0 HG LEU A 29 1.956 -0.181 2.753 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.530 -0.801 4.680 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.230 -1.222 3.126 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.526 -2.491 4.119 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.970 -0.770 4.911 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.102 -2.463 4.378 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.019 -1.191 3.537 1.00 0.00 H new ATOM 498 N TRP A 30 0.985 -5.008 0.851 1.00 0.00 N ATOM 499 CA TRP A 30 0.549 -5.840 -0.268 1.00 0.00 C ATOM 500 C TRP A 30 -0.425 -5.085 -1.170 1.00 0.00 C ATOM 501 O TRP A 30 -1.552 -4.787 -0.776 1.00 0.00 O ATOM 502 CB TRP A 30 -0.109 -7.121 0.246 1.00 0.00 C ATOM 503 CG TRP A 30 0.805 -7.957 1.087 1.00 0.00 C ATOM 504 CD1 TRP A 30 1.938 -8.604 0.674 1.00 0.00 C ATOM 505 CD2 TRP A 30 0.669 -8.240 2.481 1.00 0.00 C ATOM 506 NE1 TRP A 30 2.520 -9.274 1.726 1.00 0.00 N ATOM 507 CE2 TRP A 30 1.769 -9.074 2.846 1.00 0.00 C ATOM 508 CE3 TRP A 30 -0.275 -7.875 3.479 1.00 0.00 C ATOM 509 CZ2 TRP A 30 1.951 -9.548 4.164 1.00 0.00 C ATOM 510 CZ3 TRP A 30 -0.095 -8.347 4.791 1.00 0.00 C ATOM 511 CH2 TRP A 30 1.014 -9.177 5.122 1.00 0.00 C ATOM 0 H TRP A 30 0.310 -4.943 1.613 1.00 0.00 H new ATOM 0 HA TRP A 30 1.431 -6.099 -0.854 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -0.992 -6.859 0.830 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -0.452 -7.712 -0.603 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.322 -8.591 -0.336 1.00 0.00 H new ATOM 0 HE1 TRP A 30 3.374 -9.830 1.676 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -1.117 -7.245 3.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 2.790 -10.178 4.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.806 -8.077 5.557 1.00 0.00 H new ATOM 0 HH2 TRP A 30 1.130 -9.525 6.138 1.00 0.00 H new ATOM 522 N LEU A 31 0.020 -4.777 -2.385 1.00 0.00 N ATOM 523 CA LEU A 31 -0.800 -4.055 -3.355 1.00 0.00 C ATOM 524 C LEU A 31 -1.852 -4.958 -3.989 1.00 0.00 C ATOM 525 O LEU A 31 -1.605 -6.137 -4.243 1.00 0.00 O ATOM 526 CB LEU A 31 0.089 -3.459 -4.445 1.00 0.00 C ATOM 527 CG LEU A 31 1.086 -2.403 -3.969 1.00 0.00 C ATOM 528 CD1 LEU A 31 2.077 -2.068 -5.074 1.00 0.00 C ATOM 529 CD2 LEU A 31 0.359 -1.152 -3.515 1.00 0.00 C ATOM 0 H LEU A 31 0.951 -5.018 -2.724 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.319 -3.258 -2.822 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.642 -4.268 -4.923 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.549 -3.015 -5.209 1.00 0.00 H new ATOM 0 HG LEU A 31 1.638 -2.810 -3.121 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.779 -1.314 -4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.623 -2.968 -5.358 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.539 -1.682 -5.940 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.085 -0.411 -3.179 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.218 -0.745 -4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.313 -1.400 -2.693 1.00 0.00 H new ATOM 541 N LEU A 32 -3.026 -4.387 -4.246 1.00 0.00 N ATOM 542 CA LEU A 32 -4.125 -5.123 -4.860 1.00 0.00 C ATOM 543 C LEU A 32 -4.398 -4.615 -6.277 1.00 0.00 C ATOM 544 O LEU A 32 -4.871 -5.363 -7.132 1.00 0.00 O ATOM 545 CB LEU A 32 -5.388 -4.995 -4.006 1.00 0.00 C ATOM 546 CG LEU A 32 -5.265 -5.549 -2.587 1.00 0.00 C ATOM 547 CD1 LEU A 32 -4.663 -4.510 -1.671 1.00 0.00 C ATOM 548 CD2 LEU A 32 -6.618 -6.014 -2.068 1.00 0.00 C ATOM 0 H LEU A 32 -3.240 -3.412 -4.037 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.839 -6.173 -4.920 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.663 -3.942 -3.947 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.205 -5.510 -4.512 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.602 -6.414 -2.609 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.581 -4.917 -0.663 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.672 -4.236 -2.033 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.301 -3.626 -1.654 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.505 -6.404 -1.057 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.312 -5.174 -2.057 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.007 -6.798 -2.718 1.00 0.00 H new ATOM 560 N ASP A 33 -4.095 -3.340 -6.520 1.00 0.00 N ATOM 561 CA ASP A 33 -4.312 -2.739 -7.834 1.00 0.00 C ATOM 562 C ASP A 33 -3.483 -1.467 -8.001 1.00 0.00 C ATOM 563 O ASP A 33 -3.635 -0.512 -7.240 1.00 0.00 O ATOM 564 CB ASP A 33 -5.794 -2.425 -8.039 1.00 0.00 C ATOM 565 CG ASP A 33 -6.104 -2.016 -9.465 1.00 0.00 C ATOM 566 OD1 ASP A 33 -7.284 -2.105 -9.865 1.00 0.00 O ATOM 567 OD2 ASP A 33 -5.167 -1.605 -10.182 1.00 0.00 O ATOM 0 H ASP A 33 -3.700 -2.706 -5.826 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.992 -3.459 -8.587 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -6.388 -3.301 -7.777 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.091 -1.624 -7.361 1.00 0.00 H new ATOM 573 N ASP A 34 -2.607 -1.460 -9.004 1.00 0.00 N ATOM 574 CA ASP A 34 -1.755 -0.302 -9.270 1.00 0.00 C ATOM 575 C ASP A 34 -2.168 0.431 -10.553 1.00 0.00 C ATOM 576 O ASP A 34 -1.492 1.370 -10.977 1.00 0.00 O ATOM 577 CB ASP A 34 -0.294 -0.738 -9.383 1.00 0.00 C ATOM 578 CG ASP A 34 0.269 -1.237 -8.066 1.00 0.00 C ATOM 579 OD1 ASP A 34 1.280 -1.970 -8.094 1.00 0.00 O ATOM 580 OD2 ASP A 34 -0.299 -0.894 -7.008 1.00 0.00 O ATOM 0 H ASP A 34 -2.469 -2.241 -9.645 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.874 0.387 -8.433 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -0.211 -1.526 -10.131 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.306 0.101 -9.736 1.00 0.00 H new ATOM 586 N SER A 35 -3.269 0.004 -11.173 1.00 0.00 N ATOM 587 CA SER A 35 -3.741 0.629 -12.405 1.00 0.00 C ATOM 588 C SER A 35 -4.273 2.036 -12.148 1.00 0.00 C ATOM 589 O SER A 35 -4.113 2.932 -12.976 1.00 0.00 O ATOM 590 CB SER A 35 -4.836 -0.229 -13.043 1.00 0.00 C ATOM 591 OG SER A 35 -5.195 0.267 -14.320 1.00 0.00 O ATOM 0 H SER A 35 -3.847 -0.769 -10.843 1.00 0.00 H new ATOM 0 HA SER A 35 -2.894 0.705 -13.086 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.489 -1.258 -13.134 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.713 -0.244 -12.396 1.00 0.00 H new ATOM 0 HG SER A 35 -5.895 -0.300 -14.706 1.00 0.00 H new ATOM 597 N LYS A 36 -4.913 2.216 -10.999 1.00 0.00 N ATOM 598 CA LYS A 36 -5.484 3.506 -10.627 1.00 0.00 C ATOM 599 C LYS A 36 -4.443 4.423 -10.011 1.00 0.00 C ATOM 600 O LYS A 36 -3.438 3.964 -9.467 1.00 0.00 O ATOM 601 CB LYS A 36 -6.620 3.300 -9.628 1.00 0.00 C ATOM 602 CG LYS A 36 -7.919 2.841 -10.266 1.00 0.00 C ATOM 603 CD LYS A 36 -8.546 3.943 -11.100 1.00 0.00 C ATOM 604 CE LYS A 36 -9.935 3.554 -11.578 1.00 0.00 C ATOM 605 NZ LYS A 36 -10.602 4.661 -12.314 1.00 0.00 N ATOM 0 H LYS A 36 -5.050 1.481 -10.305 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.860 3.975 -11.536 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -6.310 2.564 -8.886 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.797 4.234 -9.096 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.730 1.970 -10.894 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.617 2.528 -9.489 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.605 4.858 -10.511 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.911 4.157 -11.959 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.864 2.680 -12.225 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.546 3.268 -10.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.546 4.353 -12.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.694 5.487 -11.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.033 4.917 -13.146 1.00 0.00 H new ATOM 619 N THR A 37 -4.711 5.726 -10.068 1.00 0.00 N ATOM 620 CA THR A 37 -3.818 6.718 -9.480 1.00 0.00 C ATOM 621 C THR A 37 -3.626 6.407 -7.999 1.00 0.00 C ATOM 622 O THR A 37 -2.534 6.554 -7.449 1.00 0.00 O ATOM 623 CB THR A 37 -4.400 8.121 -9.657 1.00 0.00 C ATOM 624 OG1 THR A 37 -4.583 8.421 -11.028 1.00 0.00 O ATOM 625 CG2 THR A 37 -3.535 9.206 -9.062 1.00 0.00 C ATOM 0 H THR A 37 -5.540 6.118 -10.516 1.00 0.00 H new ATOM 0 HA THR A 37 -2.852 6.681 -9.984 1.00 0.00 H new ATOM 0 HB THR A 37 -5.352 8.106 -9.127 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.958 9.322 -11.119 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.006 10.176 -9.223 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.418 9.032 -7.992 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.556 9.194 -9.541 1.00 0.00 H new ATOM 633 N TRP A 38 -4.702 5.924 -7.383 1.00 0.00 N ATOM 634 CA TRP A 38 -4.682 5.521 -5.984 1.00 0.00 C ATOM 635 C TRP A 38 -4.518 4.008 -5.934 1.00 0.00 C ATOM 636 O TRP A 38 -5.195 3.284 -6.664 1.00 0.00 O ATOM 637 CB TRP A 38 -5.964 5.964 -5.275 1.00 0.00 C ATOM 638 CG TRP A 38 -6.095 7.453 -5.182 1.00 0.00 C ATOM 639 CD1 TRP A 38 -6.033 8.354 -6.211 1.00 0.00 C ATOM 640 CD2 TRP A 38 -6.304 8.216 -3.994 1.00 0.00 C ATOM 641 NE1 TRP A 38 -6.191 9.637 -5.735 1.00 0.00 N ATOM 642 CE2 TRP A 38 -6.360 9.589 -4.383 1.00 0.00 C ATOM 643 CE3 TRP A 38 -6.454 7.884 -2.624 1.00 0.00 C ATOM 644 CZ2 TRP A 38 -6.559 10.628 -3.447 1.00 0.00 C ATOM 645 CZ3 TRP A 38 -6.652 8.916 -1.694 1.00 0.00 C ATOM 646 CH2 TRP A 38 -6.703 10.276 -2.110 1.00 0.00 C ATOM 0 H TRP A 38 -5.606 5.802 -7.839 1.00 0.00 H new ATOM 0 HA TRP A 38 -3.851 5.999 -5.465 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -6.825 5.561 -5.808 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -5.983 5.539 -4.271 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -5.882 8.096 -7.249 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -6.183 10.485 -6.302 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -6.417 6.854 -2.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -6.598 11.661 -3.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -6.767 8.675 -0.648 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -6.857 11.050 -1.372 1.00 0.00 H new ATOM 657 N TRP A 39 -3.591 3.529 -5.117 1.00 0.00 N ATOM 658 CA TRP A 39 -3.325 2.097 -5.046 1.00 0.00 C ATOM 659 C TRP A 39 -3.964 1.449 -3.831 1.00 0.00 C ATOM 660 O TRP A 39 -3.853 1.952 -2.713 1.00 0.00 O ATOM 661 CB TRP A 39 -1.818 1.853 -5.023 1.00 0.00 C ATOM 662 CG TRP A 39 -1.144 2.099 -6.339 1.00 0.00 C ATOM 663 CD1 TRP A 39 -1.693 2.656 -7.467 1.00 0.00 C ATOM 664 CD2 TRP A 39 0.213 1.799 -6.662 1.00 0.00 C ATOM 665 NE1 TRP A 39 -0.761 2.710 -8.478 1.00 0.00 N ATOM 666 CE2 TRP A 39 0.419 2.194 -8.018 1.00 0.00 C ATOM 667 CE3 TRP A 39 1.290 1.225 -5.940 1.00 0.00 C ATOM 668 CZ2 TRP A 39 1.667 2.034 -8.665 1.00 0.00 C ATOM 669 CZ3 TRP A 39 2.531 1.064 -6.577 1.00 0.00 C ATOM 670 CH2 TRP A 39 2.711 1.468 -7.933 1.00 0.00 C ATOM 0 H TRP A 39 -3.016 4.102 -4.500 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.768 1.641 -5.931 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -1.367 2.497 -4.268 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -1.631 0.824 -4.717 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -2.712 3.003 -7.549 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -0.924 3.075 -9.416 1.00 0.00 H new ATOM 0 HE3 TRP A 39 1.158 0.916 -4.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 1.807 2.340 -9.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.358 0.630 -6.035 1.00 0.00 H new ATOM 0 HH2 TRP A 39 3.674 1.333 -8.402 1.00 0.00 H new ATOM 681 N ARG A 40 -4.607 0.307 -4.058 1.00 0.00 N ATOM 682 CA ARG A 40 -5.232 -0.432 -2.979 1.00 0.00 C ATOM 683 C ARG A 40 -4.219 -1.380 -2.367 1.00 0.00 C ATOM 684 O ARG A 40 -3.505 -2.085 -3.081 1.00 0.00 O ATOM 685 CB ARG A 40 -6.450 -1.213 -3.473 1.00 0.00 C ATOM 686 CG ARG A 40 -7.341 -1.707 -2.343 1.00 0.00 C ATOM 687 CD ARG A 40 -8.462 -2.595 -2.860 1.00 0.00 C ATOM 688 NE ARG A 40 -9.140 -3.320 -1.782 1.00 0.00 N ATOM 689 CZ ARG A 40 -10.081 -2.790 -0.999 1.00 0.00 C ATOM 690 NH1 ARG A 40 -10.441 -1.520 -1.142 1.00 0.00 N ATOM 691 NH2 ARG A 40 -10.664 -3.533 -0.066 1.00 0.00 N ATOM 0 H ARG A 40 -4.706 -0.121 -4.979 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.575 0.278 -2.226 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -7.035 -0.579 -4.138 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.113 -2.066 -4.061 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.741 -2.261 -1.622 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.766 -0.854 -1.815 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -9.188 -1.984 -3.397 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.056 -3.310 -3.576 1.00 0.00 H new ATOM 0 HE ARG A 40 -8.876 -4.292 -1.620 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.997 -0.941 -1.855 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -11.161 -1.123 -0.539 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.392 -4.509 0.052 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.384 -3.128 0.533 1.00 0.00 H new ATOM 705 N VAL A 41 -4.129 -1.373 -1.046 1.00 0.00 N ATOM 706 CA VAL A 41 -3.169 -2.219 -0.364 1.00 0.00 C ATOM 707 C VAL A 41 -3.808 -2.961 0.814 1.00 0.00 C ATOM 708 O VAL A 41 -4.890 -2.599 1.277 1.00 0.00 O ATOM 709 CB VAL A 41 -1.929 -1.372 0.066 1.00 0.00 C ATOM 710 CG1 VAL A 41 -1.970 -0.908 1.524 1.00 0.00 C ATOM 711 CG2 VAL A 41 -0.656 -2.142 -0.216 1.00 0.00 C ATOM 0 H VAL A 41 -4.704 -0.796 -0.432 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.826 -2.990 -1.054 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.953 -0.461 -0.532 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.075 -0.326 1.746 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.854 -0.290 1.684 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.010 -1.777 2.181 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.205 -1.545 0.086 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.664 -3.077 0.345 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.591 -2.359 -1.282 1.00 0.00 H new ATOM 721 N ARG A 42 -3.124 -3.999 1.281 1.00 0.00 N ATOM 722 CA ARG A 42 -3.609 -4.798 2.397 1.00 0.00 C ATOM 723 C ARG A 42 -2.544 -4.895 3.482 1.00 0.00 C ATOM 724 O ARG A 42 -1.353 -5.008 3.191 1.00 0.00 O ATOM 725 CB ARG A 42 -4.004 -6.203 1.918 1.00 0.00 C ATOM 726 CG ARG A 42 -4.501 -7.107 3.037 1.00 0.00 C ATOM 727 CD ARG A 42 -4.865 -8.496 2.530 1.00 0.00 C ATOM 728 NE ARG A 42 -6.067 -8.470 1.700 1.00 0.00 N ATOM 729 CZ ARG A 42 -6.421 -9.442 0.862 1.00 0.00 C ATOM 730 NH1 ARG A 42 -5.674 -10.532 0.736 1.00 0.00 N ATOM 731 NH2 ARG A 42 -7.529 -9.320 0.146 1.00 0.00 N ATOM 0 H ARG A 42 -2.229 -4.307 0.902 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.490 -4.310 2.813 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.782 -6.115 1.160 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.144 -6.670 1.439 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.731 -7.191 3.804 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.373 -6.654 3.509 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -4.034 -8.903 1.954 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.022 -9.163 3.377 1.00 0.00 H new ATOM 0 HE ARG A 42 -6.675 -7.654 1.767 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.820 -10.631 1.284 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.954 -11.271 0.091 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -8.106 -8.484 0.238 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -7.805 -10.062 -0.497 1.00 0.00 H new ATOM 745 N ASN A 43 -2.978 -4.832 4.734 1.00 0.00 N ATOM 746 CA ASN A 43 -2.052 -4.900 5.865 1.00 0.00 C ATOM 747 C ASN A 43 -2.171 -6.225 6.618 1.00 0.00 C ATOM 748 O ASN A 43 -3.155 -6.950 6.473 1.00 0.00 O ATOM 749 CB ASN A 43 -2.309 -3.732 6.821 1.00 0.00 C ATOM 750 CG ASN A 43 -1.222 -3.589 7.867 1.00 0.00 C ATOM 751 OD1 ASN A 43 -0.107 -4.082 7.693 1.00 0.00 O ATOM 752 ND2 ASN A 43 -1.541 -2.912 8.964 1.00 0.00 N ATOM 0 H ASN A 43 -3.959 -4.734 4.995 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.039 -4.834 5.468 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.382 -2.807 6.249 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.269 -3.877 7.317 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.850 -2.784 9.703 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.477 -2.520 9.067 1.00 0.00 H new ATOM 759 N ALA A 44 -1.154 -6.533 7.427 1.00 0.00 N ATOM 760 CA ALA A 44 -1.136 -7.768 8.208 1.00 0.00 C ATOM 761 C ALA A 44 -2.339 -7.858 9.142 1.00 0.00 C ATOM 762 O ALA A 44 -2.741 -8.951 9.543 1.00 0.00 O ATOM 763 CB ALA A 44 0.155 -7.877 9.005 1.00 0.00 C ATOM 0 H ALA A 44 -0.333 -5.942 7.557 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.192 -8.601 7.507 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.150 -8.803 9.580 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.005 -7.878 8.323 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.236 -7.028 9.684 1.00 0.00 H new ATOM 769 N ALA A 45 -2.928 -6.708 9.474 1.00 0.00 N ATOM 770 CA ALA A 45 -4.098 -6.670 10.348 1.00 0.00 C ATOM 771 C ALA A 45 -5.383 -7.085 9.616 1.00 0.00 C ATOM 772 O ALA A 45 -6.474 -7.021 10.189 1.00 0.00 O ATOM 773 CB ALA A 45 -4.258 -5.279 10.943 1.00 0.00 C ATOM 0 H ALA A 45 -2.614 -5.793 9.151 1.00 0.00 H new ATOM 0 HA ALA A 45 -3.933 -7.393 11.147 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -5.133 -5.260 11.593 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -3.370 -5.027 11.522 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -4.386 -4.553 10.141 1.00 0.00 H new ATOM 779 N ASN A 46 -5.261 -7.504 8.347 1.00 0.00 N ATOM 780 CA ASN A 46 -6.410 -7.922 7.543 1.00 0.00 C ATOM 781 C ASN A 46 -7.234 -6.715 7.099 1.00 0.00 C ATOM 782 O ASN A 46 -8.423 -6.840 6.804 1.00 0.00 O ATOM 783 CB ASN A 46 -7.295 -8.908 8.312 1.00 0.00 C ATOM 784 CG ASN A 46 -8.164 -9.744 7.390 1.00 0.00 C ATOM 785 OD1 ASN A 46 -7.674 -10.343 6.432 1.00 0.00 O ATOM 786 ND2 ASN A 46 -9.461 -9.788 7.675 1.00 0.00 N ATOM 0 H ASN A 46 -4.369 -7.561 7.856 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.023 -8.425 6.657 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.666 -9.567 8.910 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.930 -8.357 9.006 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.094 -10.334 7.090 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.824 -9.276 8.479 1.00 0.00 H new ATOM 793 N ARG A 47 -6.587 -5.552 7.043 1.00 0.00 N ATOM 794 CA ARG A 47 -7.244 -4.320 6.628 1.00 0.00 C ATOM 795 C ARG A 47 -6.803 -3.940 5.216 1.00 0.00 C ATOM 796 O ARG A 47 -5.642 -4.132 4.853 1.00 0.00 O ATOM 797 CB ARG A 47 -6.910 -3.197 7.612 1.00 0.00 C ATOM 798 CG ARG A 47 -7.562 -3.371 8.975 1.00 0.00 C ATOM 799 CD ARG A 47 -7.155 -2.264 9.938 1.00 0.00 C ATOM 800 NE ARG A 47 -7.774 -2.424 11.254 1.00 0.00 N ATOM 801 CZ ARG A 47 -8.999 -1.996 11.562 1.00 0.00 C ATOM 802 NH1 ARG A 47 -9.750 -1.379 10.654 1.00 0.00 N ATOM 803 NH2 ARG A 47 -9.472 -2.184 12.787 1.00 0.00 N ATOM 0 H ARG A 47 -5.602 -5.440 7.282 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.323 -4.474 6.624 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.829 -3.146 7.739 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -7.226 -2.245 7.186 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -8.646 -3.375 8.862 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -7.281 -4.338 9.392 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -6.070 -2.259 10.046 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -7.438 -1.298 9.520 1.00 0.00 H new ATOM 0 HE ARG A 47 -7.235 -2.893 11.982 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -9.390 -1.229 9.711 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -10.686 -1.056 10.900 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -8.899 -2.654 13.488 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -10.408 -1.859 13.028 1.00 0.00 H new ATOM 817 N THR A 48 -7.724 -3.406 4.419 1.00 0.00 N ATOM 818 CA THR A 48 -7.401 -3.015 3.049 1.00 0.00 C ATOM 819 C THR A 48 -7.927 -1.614 2.733 1.00 0.00 C ATOM 820 O THR A 48 -8.965 -1.199 3.249 1.00 0.00 O ATOM 821 CB THR A 48 -7.984 -4.021 2.059 1.00 0.00 C ATOM 822 OG1 THR A 48 -9.394 -4.088 2.177 1.00 0.00 O ATOM 823 CG2 THR A 48 -7.439 -5.416 2.247 1.00 0.00 C ATOM 0 H THR A 48 -8.691 -3.235 4.694 1.00 0.00 H new ATOM 0 HA THR A 48 -6.315 -3.003 2.954 1.00 0.00 H new ATOM 0 HB THR A 48 -7.693 -3.661 1.072 1.00 0.00 H new ATOM 0 HG1 THR A 48 -9.700 -4.988 1.937 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.891 -6.085 1.515 1.00 0.00 H new ATOM 0 HG22 THR A 48 -6.358 -5.406 2.110 1.00 0.00 H new ATOM 0 HG23 THR A 48 -7.674 -5.766 3.252 1.00 0.00 H new ATOM 831 N GLY A 49 -7.196 -0.888 1.888 1.00 0.00 N ATOM 832 CA GLY A 49 -7.598 0.463 1.523 1.00 0.00 C ATOM 833 C GLY A 49 -6.769 1.030 0.378 1.00 0.00 C ATOM 834 O GLY A 49 -5.843 0.374 -0.092 1.00 0.00 O ATOM 0 H GLY A 49 -6.333 -1.210 1.450 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.650 0.461 1.239 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.504 1.114 2.392 1.00 0.00 H new ATOM 838 N TYR A 50 -7.107 2.245 -0.074 1.00 0.00 N ATOM 839 CA TYR A 50 -6.390 2.885 -1.190 1.00 0.00 C ATOM 840 C TYR A 50 -5.427 3.966 -0.714 1.00 0.00 C ATOM 841 O TYR A 50 -5.832 5.100 -0.462 1.00 0.00 O ATOM 842 CB TYR A 50 -7.379 3.524 -2.168 1.00 0.00 C ATOM 843 CG TYR A 50 -8.263 2.542 -2.885 1.00 0.00 C ATOM 844 CD1 TYR A 50 -9.489 2.131 -2.319 1.00 0.00 C ATOM 845 CD2 TYR A 50 -7.887 2.014 -4.141 1.00 0.00 C ATOM 846 CE1 TYR A 50 -10.319 1.217 -2.985 1.00 0.00 C ATOM 847 CE2 TYR A 50 -8.711 1.102 -4.814 1.00 0.00 C ATOM 848 CZ TYR A 50 -9.924 0.703 -4.230 1.00 0.00 C ATOM 849 OH TYR A 50 -10.731 -0.196 -4.883 1.00 0.00 O ATOM 0 H TYR A 50 -7.868 2.804 0.312 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.819 2.097 -1.681 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.007 4.229 -1.623 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -6.821 4.099 -2.907 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.792 2.525 -1.360 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.952 2.318 -4.588 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -11.256 0.911 -2.543 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -8.415 0.709 -5.775 1.00 0.00 H new ATOM 0 HH TYR A 50 -10.314 -0.453 -5.732 1.00 0.00 H new ATOM 859 N VAL A 51 -4.150 3.626 -0.622 1.00 0.00 N ATOM 860 CA VAL A 51 -3.140 4.583 -0.198 1.00 0.00 C ATOM 861 C VAL A 51 -2.253 5.006 -1.365 1.00 0.00 C ATOM 862 O VAL A 51 -1.454 4.204 -1.849 1.00 0.00 O ATOM 863 CB VAL A 51 -2.216 3.992 0.891 1.00 0.00 C ATOM 864 CG1 VAL A 51 -1.318 5.075 1.468 1.00 0.00 C ATOM 865 CG2 VAL A 51 -3.017 3.320 1.992 1.00 0.00 C ATOM 0 H VAL A 51 -3.789 2.696 -0.835 1.00 0.00 H new ATOM 0 HA VAL A 51 -3.685 5.440 0.197 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.591 3.231 0.424 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.673 4.643 2.234 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -0.704 5.500 0.674 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.932 5.859 1.911 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.337 2.915 2.741 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.678 4.050 2.459 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.612 2.511 1.567 1.00 0.00 H new ATOM 875 N PRO A 52 -2.326 6.271 -1.826 1.00 0.00 N ATOM 876 CA PRO A 52 -1.469 6.756 -2.916 1.00 0.00 C ATOM 877 C PRO A 52 -0.019 6.980 -2.466 1.00 0.00 C ATOM 878 O PRO A 52 0.655 7.888 -2.955 1.00 0.00 O ATOM 879 CB PRO A 52 -2.104 8.096 -3.288 1.00 0.00 C ATOM 880 CG PRO A 52 -2.739 8.569 -2.025 1.00 0.00 C ATOM 881 CD PRO A 52 -3.218 7.331 -1.314 1.00 0.00 C ATOM 0 HA PRO A 52 -1.413 6.040 -3.736 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.357 8.804 -3.646 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.840 7.980 -4.083 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.026 9.120 -1.412 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.568 9.245 -2.234 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -3.139 7.434 -0.232 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.263 7.119 -1.538 1.00 0.00 H new ATOM 889 N SER A 53 0.452 6.158 -1.523 1.00 0.00 N ATOM 890 CA SER A 53 1.796 6.267 -0.996 1.00 0.00 C ATOM 891 C SER A 53 2.833 5.972 -2.063 1.00 0.00 C ATOM 892 O SER A 53 3.247 4.828 -2.239 1.00 0.00 O ATOM 893 CB SER A 53 1.978 5.298 0.174 1.00 0.00 C ATOM 894 OG SER A 53 1.526 3.998 -0.169 1.00 0.00 O ATOM 0 H SER A 53 -0.095 5.402 -1.111 1.00 0.00 H new ATOM 0 HA SER A 53 1.939 7.292 -0.653 1.00 0.00 H new ATOM 0 HB2 SER A 53 3.030 5.258 0.458 1.00 0.00 H new ATOM 0 HB3 SER A 53 1.427 5.662 1.041 1.00 0.00 H new ATOM 0 HG SER A 53 1.909 3.736 -1.032 1.00 0.00 H new ATOM 900 N ASN A 54 3.280 7.015 -2.746 1.00 0.00 N ATOM 901 CA ASN A 54 4.306 6.863 -3.766 1.00 0.00 C ATOM 902 C ASN A 54 5.677 6.587 -3.130 1.00 0.00 C ATOM 903 O ASN A 54 6.647 6.289 -3.831 1.00 0.00 O ATOM 904 CB ASN A 54 4.371 8.117 -4.632 1.00 0.00 C ATOM 905 CG ASN A 54 5.233 7.917 -5.860 1.00 0.00 C ATOM 906 OD1 ASN A 54 5.368 6.800 -6.359 1.00 0.00 O ATOM 907 ND2 ASN A 54 5.821 8.998 -6.353 1.00 0.00 N ATOM 0 H ASN A 54 2.950 7.971 -2.613 1.00 0.00 H new ATOM 0 HA ASN A 54 4.044 6.010 -4.391 1.00 0.00 H new ATOM 0 HB2 ASN A 54 3.363 8.398 -4.939 1.00 0.00 H new ATOM 0 HB3 ASN A 54 4.767 8.944 -4.043 1.00 0.00 H new ATOM 0 HD21 ASN A 54 6.414 8.924 -7.179 1.00 0.00 H new ATOM 0 HD22 ASN A 54 5.680 9.904 -5.906 1.00 0.00 H new ATOM 914 N TYR A 55 5.745 6.683 -1.796 1.00 0.00 N ATOM 915 CA TYR A 55 6.971 6.447 -1.049 1.00 0.00 C ATOM 916 C TYR A 55 7.422 4.984 -1.122 1.00 0.00 C ATOM 917 O TYR A 55 8.533 4.656 -0.704 1.00 0.00 O ATOM 918 CB TYR A 55 6.759 6.852 0.409 1.00 0.00 C ATOM 919 CG TYR A 55 6.522 8.333 0.593 1.00 0.00 C ATOM 920 CD1 TYR A 55 7.604 9.230 0.754 1.00 0.00 C ATOM 921 CD2 TYR A 55 5.208 8.855 0.596 1.00 0.00 C ATOM 922 CE1 TYR A 55 7.380 10.608 0.916 1.00 0.00 C ATOM 923 CE2 TYR A 55 4.978 10.231 0.753 1.00 0.00 C ATOM 924 CZ TYR A 55 6.067 11.103 0.912 1.00 0.00 C ATOM 925 OH TYR A 55 5.845 12.450 1.062 1.00 0.00 O ATOM 0 H TYR A 55 4.946 6.927 -1.210 1.00 0.00 H new ATOM 0 HA TYR A 55 7.758 7.051 -1.500 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.907 6.303 0.811 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.632 6.556 0.991 1.00 0.00 H new ATOM 0 HD1 TYR A 55 8.615 8.851 0.752 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.369 8.186 0.476 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.214 11.282 1.043 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.969 10.617 0.751 1.00 0.00 H new ATOM 0 HH TYR A 55 4.882 12.628 1.036 1.00 0.00 H new ATOM 935 N VAL A 56 6.567 4.106 -1.649 1.00 0.00 N ATOM 936 CA VAL A 56 6.904 2.693 -1.758 1.00 0.00 C ATOM 937 C VAL A 56 6.986 2.266 -3.223 1.00 0.00 C ATOM 938 O VAL A 56 6.219 2.734 -4.064 1.00 0.00 O ATOM 939 CB VAL A 56 5.865 1.823 -1.019 1.00 0.00 C ATOM 940 CG1 VAL A 56 4.468 2.081 -1.562 1.00 0.00 C ATOM 941 CG2 VAL A 56 6.218 0.346 -1.115 1.00 0.00 C ATOM 0 H VAL A 56 5.642 4.350 -2.004 1.00 0.00 H new ATOM 0 HA VAL A 56 7.879 2.547 -1.294 1.00 0.00 H new ATOM 0 HB VAL A 56 5.881 2.101 0.035 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.750 1.459 -1.029 1.00 0.00 H new ATOM 0 HG12 VAL A 56 4.212 3.131 -1.423 1.00 0.00 H new ATOM 0 HG13 VAL A 56 4.440 1.838 -2.624 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.469 -0.242 -0.585 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.242 0.045 -2.162 1.00 0.00 H new ATOM 0 HG23 VAL A 56 7.197 0.176 -0.666 1.00 0.00 H new ATOM 951 N GLU A 57 7.925 1.373 -3.513 1.00 0.00 N ATOM 952 CA GLU A 57 8.118 0.875 -4.868 1.00 0.00 C ATOM 953 C GLU A 57 8.372 -0.628 -4.854 1.00 0.00 C ATOM 954 O GLU A 57 8.801 -1.187 -3.844 1.00 0.00 O ATOM 955 CB GLU A 57 9.290 1.595 -5.538 1.00 0.00 C ATOM 956 CG GLU A 57 9.028 3.068 -5.812 1.00 0.00 C ATOM 957 CD GLU A 57 10.206 3.756 -6.472 1.00 0.00 C ATOM 958 OE1 GLU A 57 11.127 4.185 -5.745 1.00 0.00 O ATOM 959 OE2 GLU A 57 10.210 3.865 -7.716 1.00 0.00 O ATOM 0 H GLU A 57 8.566 0.978 -2.825 1.00 0.00 H new ATOM 0 HA GLU A 57 7.210 1.072 -5.437 1.00 0.00 H new ATOM 0 HB2 GLU A 57 10.171 1.504 -4.903 1.00 0.00 H new ATOM 0 HB3 GLU A 57 9.522 1.095 -6.479 1.00 0.00 H new ATOM 0 HG2 GLU A 57 8.151 3.164 -6.452 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.796 3.573 -4.874 1.00 0.00 H new ATOM 967 N ARG A 58 8.104 -1.279 -5.979 1.00 0.00 N ATOM 968 CA ARG A 58 8.304 -2.718 -6.093 1.00 0.00 C ATOM 969 C ARG A 58 9.774 -3.047 -6.334 1.00 0.00 C ATOM 970 O ARG A 58 10.420 -2.448 -7.195 1.00 0.00 O ATOM 971 CB ARG A 58 7.453 -3.282 -7.231 1.00 0.00 C ATOM 972 CG ARG A 58 7.551 -4.791 -7.376 1.00 0.00 C ATOM 973 CD ARG A 58 6.655 -5.297 -8.496 1.00 0.00 C ATOM 974 NE ARG A 58 7.088 -4.811 -9.805 1.00 0.00 N ATOM 975 CZ ARG A 58 8.023 -5.399 -10.549 1.00 0.00 C ATOM 976 NH1 ARG A 58 8.636 -6.500 -10.124 1.00 0.00 N ATOM 977 NH2 ARG A 58 8.346 -4.880 -11.726 1.00 0.00 N ATOM 0 H ARG A 58 7.748 -0.834 -6.825 1.00 0.00 H new ATOM 0 HA ARG A 58 7.997 -3.177 -5.154 1.00 0.00 H new ATOM 0 HB2 ARG A 58 6.411 -3.009 -7.064 1.00 0.00 H new ATOM 0 HB3 ARG A 58 7.759 -2.815 -8.167 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.584 -5.073 -7.578 1.00 0.00 H new ATOM 0 HG3 ARG A 58 7.268 -5.268 -6.438 1.00 0.00 H new ATOM 0 HD2 ARG A 58 6.655 -6.387 -8.496 1.00 0.00 H new ATOM 0 HD3 ARG A 58 5.629 -4.978 -8.312 1.00 0.00 H new ATOM 0 HE ARG A 58 6.646 -3.968 -10.172 1.00 0.00 H new ATOM 0 HH11 ARG A 58 8.392 -6.903 -9.219 1.00 0.00 H new ATOM 0 HH12 ARG A 58 9.351 -6.942 -10.703 1.00 0.00 H new ATOM 0 HH21 ARG A 58 7.879 -4.035 -12.056 1.00 0.00 H new ATOM 0 HH22 ARG A 58 9.061 -5.325 -12.301 1.00 0.00 H new ATOM 991 N LYS A 59 10.294 -4.002 -5.573 1.00 0.00 N ATOM 992 CA LYS A 59 11.688 -4.413 -5.707 1.00 0.00 C ATOM 993 C LYS A 59 11.816 -5.930 -5.641 1.00 0.00 C ATOM 994 O LYS A 59 10.889 -6.580 -5.116 1.00 0.00 O ATOM 995 CB LYS A 59 12.542 -3.774 -4.612 1.00 0.00 C ATOM 996 CG LYS A 59 12.719 -2.274 -4.773 1.00 0.00 C ATOM 997 CD LYS A 59 13.604 -1.698 -3.680 1.00 0.00 C ATOM 998 CE LYS A 59 12.906 -1.713 -2.329 1.00 0.00 C ATOM 999 NZ LYS A 59 12.152 -0.454 -2.076 1.00 0.00 N ATOM 0 H LYS A 59 9.772 -4.507 -4.856 1.00 0.00 H new ATOM 0 HA LYS A 59 12.045 -4.075 -6.680 1.00 0.00 H new ATOM 0 HB2 LYS A 59 12.085 -3.975 -3.643 1.00 0.00 H new ATOM 0 HB3 LYS A 59 13.523 -4.248 -4.606 1.00 0.00 H new ATOM 0 HG2 LYS A 59 13.157 -2.061 -5.748 1.00 0.00 H new ATOM 0 HG3 LYS A 59 11.744 -1.787 -4.748 1.00 0.00 H new ATOM 0 HD2 LYS A 59 14.528 -2.272 -3.619 1.00 0.00 H new ATOM 0 HD3 LYS A 59 13.880 -0.675 -3.936 1.00 0.00 H new ATOM 0 HE2 LYS A 59 12.222 -2.560 -2.284 1.00 0.00 H new ATOM 0 HE3 LYS A 59 13.645 -1.858 -1.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 12.523 0.007 -1.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 12.261 0.185 -2.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 11.145 -0.674 -1.941 1.00 0.00 H new TER 1013 LYS A 59