USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 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 40 LYS NZ :NH3+ 161:sc= -1.03 (180deg=-0.283) USER MOD Set 1.2: A 43 HIS : no HD1:sc= -2.22 K(o=-3.2,f=-4.8!) USER MOD Single : A 1 VAL N :NH3+ -116:sc= -0.237 (180deg=-0.418) USER MOD Single : A 5 TYR OH : rot 133:sc= 1.24 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= 0.812 K(o=0.81,f=-0.42) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.15 X(o=-0.15,f=0) USER MOD Single : A 20 SER OG : rot 79:sc= 0.895 USER MOD Single : A 21 SER OG : rot 180:sc= 0.133 USER MOD Single : A 25 THR OG1 : rot 92:sc= 1.23 USER MOD Single : A 28 LYS NZ :NH3+ 159:sc= -0.49 (180deg=-0.9) USER MOD Single : A 30 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0577) USER MOD Single : A 33 THR OG1 : rot 79:sc= 1.16 USER MOD Single : A 34 SER OG : rot -1:sc= 1.19 USER MOD Single : A 36 HIS : no HE2:sc= -0.59 K(o=-0.59,f=-1.8!) USER MOD Single : A 50 ASN : amide:sc= 0.75 K(o=0.75,f=-3.3!) USER MOD Single : A 55 ASN : amide:sc= 0.0509 K(o=0.051,f=-1.6) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 67 SER OG : rot 9:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.642 11.155 6.496 1.00 0.00 N ATOM 2 CA VAL A 1 7.344 10.027 5.584 1.00 0.00 C ATOM 3 C VAL A 1 6.345 9.098 6.220 1.00 0.00 C ATOM 4 O VAL A 1 6.246 9.008 7.445 1.00 0.00 O ATOM 5 CB VAL A 1 8.616 9.259 5.198 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.567 10.192 4.416 1.00 0.00 C ATOM 7 CG2 VAL A 1 9.325 8.630 6.420 1.00 0.00 C ATOM 0 H1 VAL A 1 7.325 12.045 6.062 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.144 11.013 7.398 1.00 0.00 H new ATOM 0 H3 VAL A 1 8.666 11.200 6.670 1.00 0.00 H new ATOM 0 HA VAL A 1 6.919 10.440 4.670 1.00 0.00 H new ATOM 0 HB VAL A 1 8.323 8.426 4.559 1.00 0.00 H new ATOM 0 HG11 VAL A 1 10.470 9.645 4.143 1.00 0.00 H new ATOM 0 HG12 VAL A 1 9.069 10.545 3.513 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.834 11.045 5.040 1.00 0.00 H new ATOM 0 HG21 VAL A 1 10.218 8.099 6.089 1.00 0.00 H new ATOM 0 HG22 VAL A 1 9.608 9.416 7.120 1.00 0.00 H new ATOM 0 HG23 VAL A 1 8.649 7.931 6.913 1.00 0.00 H new ATOM 19 N ARG A 2 5.576 8.346 5.402 1.00 0.00 N ATOM 20 CA ARG A 2 4.686 7.337 5.933 1.00 0.00 C ATOM 21 C ARG A 2 5.494 6.092 6.159 1.00 0.00 C ATOM 22 O ARG A 2 6.510 5.868 5.498 1.00 0.00 O ATOM 23 CB ARG A 2 3.529 6.882 5.003 1.00 0.00 C ATOM 24 CG ARG A 2 2.457 7.930 4.681 1.00 0.00 C ATOM 25 CD ARG A 2 2.807 8.891 3.540 1.00 0.00 C ATOM 26 NE ARG A 2 1.518 9.465 3.016 1.00 0.00 N ATOM 27 CZ ARG A 2 0.819 10.460 3.647 1.00 0.00 C ATOM 28 NH1 ARG A 2 1.307 11.075 4.761 1.00 0.00 N ATOM 29 NH2 ARG A 2 -0.397 10.839 3.152 1.00 0.00 N ATOM 0 H ARG A 2 5.566 8.431 4.386 1.00 0.00 H new ATOM 0 HA ARG A 2 4.244 7.797 6.817 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.962 6.537 4.064 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.039 6.023 5.463 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.531 7.414 4.429 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.261 8.514 5.580 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.463 9.685 3.896 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.342 8.367 2.748 1.00 0.00 H new ATOM 0 HE ARG A 2 1.144 9.093 2.143 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.211 10.797 5.142 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.768 11.813 5.213 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.774 10.382 2.322 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.927 11.579 3.613 1.00 0.00 H new ATOM 43 N ASP A 3 5.000 5.218 7.058 1.00 0.00 N ATOM 44 CA ASP A 3 5.250 3.808 6.995 1.00 0.00 C ATOM 45 C ASP A 3 3.797 3.477 6.999 1.00 0.00 C ATOM 46 O ASP A 3 3.072 4.050 7.816 1.00 0.00 O ATOM 47 CB ASP A 3 5.941 3.170 8.228 1.00 0.00 C ATOM 48 CG ASP A 3 7.312 3.806 8.462 1.00 0.00 C ATOM 49 OD1 ASP A 3 8.144 3.799 7.516 1.00 0.00 O ATOM 50 OD2 ASP A 3 7.554 4.292 9.599 1.00 0.00 O ATOM 0 H ASP A 3 4.414 5.497 7.845 1.00 0.00 H new ATOM 0 HA ASP A 3 5.916 3.477 6.198 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.316 3.303 9.111 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.053 2.097 8.075 1.00 0.00 H new ATOM 55 N GLY A 4 3.304 2.704 6.019 1.00 0.00 N ATOM 56 CA GLY A 4 1.884 2.554 5.919 1.00 0.00 C ATOM 57 C GLY A 4 1.659 1.352 5.098 1.00 0.00 C ATOM 58 O GLY A 4 2.610 0.766 4.578 1.00 0.00 O ATOM 0 H GLY A 4 3.856 2.202 5.323 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.433 2.443 6.905 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.431 3.432 5.458 1.00 0.00 H new ATOM 62 N TYR A 5 0.373 1.007 4.902 1.00 0.00 N ATOM 63 CA TYR A 5 -0.031 -0.019 3.981 1.00 0.00 C ATOM 64 C TYR A 5 -0.177 0.669 2.659 1.00 0.00 C ATOM 65 O TYR A 5 -0.905 1.652 2.612 1.00 0.00 O ATOM 66 CB TYR A 5 -1.403 -0.630 4.316 1.00 0.00 C ATOM 67 CG TYR A 5 -1.298 -1.555 5.481 1.00 0.00 C ATOM 68 CD1 TYR A 5 -1.404 -1.095 6.804 1.00 0.00 C ATOM 69 CD2 TYR A 5 -1.134 -2.926 5.244 1.00 0.00 C ATOM 70 CE1 TYR A 5 -1.395 -2.003 7.871 1.00 0.00 C ATOM 71 CE2 TYR A 5 -1.141 -3.833 6.299 1.00 0.00 C ATOM 72 CZ TYR A 5 -1.308 -3.378 7.613 1.00 0.00 C ATOM 73 OH TYR A 5 -1.475 -4.314 8.652 1.00 0.00 O ATOM 0 H TYR A 5 -0.405 1.448 5.392 1.00 0.00 H new ATOM 0 HA TYR A 5 0.703 -0.824 4.006 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.116 0.164 4.539 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.787 -1.170 3.450 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.493 -0.037 7.000 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.001 -3.282 4.233 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.455 -1.645 8.888 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.018 -4.888 6.105 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.089 -5.020 8.360 1.00 0.00 H new ATOM 83 N ILE A 6 0.499 0.215 1.573 1.00 0.00 N ATOM 84 CA ILE A 6 0.390 0.857 0.275 1.00 0.00 C ATOM 85 C ILE A 6 -0.744 0.200 -0.482 1.00 0.00 C ATOM 86 O ILE A 6 -1.104 -0.964 -0.252 1.00 0.00 O ATOM 87 CB ILE A 6 1.699 0.997 -0.528 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.595 1.981 -1.731 1.00 0.00 C ATOM 89 CG2 ILE A 6 2.217 -0.383 -0.960 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.924 2.406 -2.363 1.00 0.00 C ATOM 0 H ILE A 6 1.120 -0.594 1.589 1.00 0.00 H new ATOM 0 HA ILE A 6 0.156 1.908 0.445 1.00 0.00 H new ATOM 0 HB ILE A 6 2.429 1.448 0.144 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.979 1.518 -2.502 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.070 2.876 -1.399 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.141 -0.264 -1.525 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.408 -0.993 -0.077 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.470 -0.873 -1.585 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.732 3.090 -3.190 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.540 2.905 -1.615 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.448 1.526 -2.735 1.00 0.00 H new ATOM 102 N ALA A 7 -1.333 1.018 -1.376 1.00 0.00 N ATOM 103 CA ALA A 7 -2.558 0.785 -2.051 1.00 0.00 C ATOM 104 C ALA A 7 -2.432 1.340 -3.432 1.00 0.00 C ATOM 105 O ALA A 7 -1.331 1.621 -3.903 1.00 0.00 O ATOM 106 CB ALA A 7 -3.653 1.618 -1.381 1.00 0.00 C ATOM 0 H ALA A 7 -0.912 1.909 -1.641 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.788 -0.280 -2.040 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.602 1.449 -1.890 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.745 1.325 -0.335 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.393 2.675 -1.440 1.00 0.00 H new ATOM 112 N GLN A 8 -3.611 1.599 -4.046 1.00 0.00 N ATOM 113 CA GLN A 8 -3.816 2.501 -5.139 1.00 0.00 C ATOM 114 C GLN A 8 -4.485 3.630 -4.402 1.00 0.00 C ATOM 115 O GLN A 8 -5.206 3.328 -3.449 1.00 0.00 O ATOM 116 CB GLN A 8 -4.792 1.958 -6.208 1.00 0.00 C ATOM 117 CG GLN A 8 -4.268 0.666 -6.846 1.00 0.00 C ATOM 118 CD GLN A 8 -5.192 0.244 -7.989 1.00 0.00 C ATOM 119 OE1 GLN A 8 -5.246 0.911 -9.029 1.00 0.00 O ATOM 120 NE2 GLN A 8 -5.932 -0.888 -7.794 1.00 0.00 N ATOM 0 H GLN A 8 -4.476 1.144 -3.754 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.903 2.727 -5.689 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.764 1.771 -5.752 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.942 2.712 -6.981 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.256 0.819 -7.221 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.215 -0.125 -6.098 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.853 -1.405 -6.918 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.564 -1.217 -8.524 1.00 0.00 H new ATOM 129 N PRO A 9 -4.281 4.897 -4.718 1.00 0.00 N ATOM 130 CA PRO A 9 -4.430 5.942 -3.720 1.00 0.00 C ATOM 131 C PRO A 9 -5.868 6.304 -3.475 1.00 0.00 C ATOM 132 O PRO A 9 -6.125 6.999 -2.492 1.00 0.00 O ATOM 133 CB PRO A 9 -3.658 7.143 -4.297 1.00 0.00 C ATOM 134 CG PRO A 9 -3.583 6.875 -5.802 1.00 0.00 C ATOM 135 CD PRO A 9 -3.494 5.350 -5.865 1.00 0.00 C ATOM 0 HA PRO A 9 -4.050 5.617 -2.752 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.172 8.081 -4.088 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.663 7.221 -3.859 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.462 7.252 -6.325 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.714 7.351 -6.256 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.898 4.966 -6.802 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.461 5.008 -5.799 1.00 0.00 H new ATOM 143 N GLU A 10 -6.844 5.868 -4.315 1.00 0.00 N ATOM 144 CA GLU A 10 -8.217 6.292 -4.203 1.00 0.00 C ATOM 145 C GLU A 10 -8.928 5.375 -3.242 1.00 0.00 C ATOM 146 O GLU A 10 -9.972 4.794 -3.545 1.00 0.00 O ATOM 147 CB GLU A 10 -8.935 6.325 -5.571 1.00 0.00 C ATOM 148 CG GLU A 10 -8.236 7.192 -6.640 1.00 0.00 C ATOM 149 CD GLU A 10 -8.071 8.629 -6.145 1.00 0.00 C ATOM 150 OE1 GLU A 10 -9.109 9.310 -5.931 1.00 0.00 O ATOM 151 OE2 GLU A 10 -6.899 9.060 -5.971 1.00 0.00 O ATOM 0 H GLU A 10 -6.675 5.214 -5.079 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.236 7.315 -3.826 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.020 5.305 -5.947 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.949 6.697 -5.426 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.260 6.769 -6.877 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.819 7.184 -7.561 1.00 0.00 H new ATOM 158 N ASN A 11 -8.338 5.297 -2.028 1.00 0.00 N ATOM 159 CA ASN A 11 -8.860 4.703 -0.822 1.00 0.00 C ATOM 160 C ASN A 11 -8.845 3.196 -0.911 1.00 0.00 C ATOM 161 O ASN A 11 -9.756 2.524 -0.438 1.00 0.00 O ATOM 162 CB ASN A 11 -10.267 5.261 -0.459 1.00 0.00 C ATOM 163 CG ASN A 11 -10.427 5.398 1.053 1.00 0.00 C ATOM 164 OD1 ASN A 11 -10.163 6.470 1.607 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.848 4.309 1.740 1.00 0.00 N ATOM 0 H ASN A 11 -7.408 5.687 -1.877 1.00 0.00 H new ATOM 0 HA ASN A 11 -8.200 4.985 -0.001 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.411 6.232 -0.933 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.038 4.598 -0.851 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.957 4.356 2.753 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.056 3.442 1.244 1.00 0.00 H new ATOM 172 N CYS A 12 -7.799 2.611 -1.536 1.00 0.00 N ATOM 173 CA CYS A 12 -7.813 1.207 -1.922 1.00 0.00 C ATOM 174 C CYS A 12 -6.884 0.387 -1.070 1.00 0.00 C ATOM 175 O CYS A 12 -6.463 0.826 -0.001 1.00 0.00 O ATOM 176 CB CYS A 12 -7.491 1.032 -3.436 1.00 0.00 C ATOM 177 SG CYS A 12 -8.776 0.158 -4.376 1.00 0.00 S ATOM 0 H CYS A 12 -6.939 3.102 -1.779 1.00 0.00 H new ATOM 0 HA CYS A 12 -8.824 0.836 -1.752 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.339 2.016 -3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.551 0.489 -3.535 1.00 0.00 H new ATOM 182 N VAL A 13 -6.531 -0.829 -1.553 1.00 0.00 N ATOM 183 CA VAL A 13 -5.413 -1.615 -1.117 1.00 0.00 C ATOM 184 C VAL A 13 -4.872 -1.999 -2.456 1.00 0.00 C ATOM 185 O VAL A 13 -5.530 -1.770 -3.473 1.00 0.00 O ATOM 186 CB VAL A 13 -5.725 -2.868 -0.292 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.087 -2.479 1.152 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.842 -3.722 -0.924 1.00 0.00 C ATOM 0 H VAL A 13 -7.062 -1.287 -2.293 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.768 -1.068 -0.430 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.825 -3.483 -0.280 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.306 -3.379 1.727 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.249 -1.952 1.608 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.963 -1.830 1.145 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.026 -4.598 -0.302 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.755 -3.131 -0.997 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.536 -4.042 -1.920 1.00 0.00 H new ATOM 198 N TYR A 14 -3.671 -2.602 -2.480 1.00 0.00 N ATOM 199 CA TYR A 14 -3.104 -3.295 -3.599 1.00 0.00 C ATOM 200 C TYR A 14 -3.197 -4.644 -2.980 1.00 0.00 C ATOM 201 O TYR A 14 -3.090 -4.711 -1.762 1.00 0.00 O ATOM 202 CB TYR A 14 -1.572 -3.091 -3.765 1.00 0.00 C ATOM 203 CG TYR A 14 -1.099 -1.996 -4.677 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.669 -1.750 -5.937 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.077 -1.310 -4.324 1.00 0.00 C ATOM 206 CE1 TYR A 14 -1.095 -0.811 -6.804 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.656 -0.372 -5.186 1.00 0.00 C ATOM 208 CZ TYR A 14 0.060 -0.111 -6.428 1.00 0.00 C ATOM 209 OH TYR A 14 0.634 0.817 -7.324 1.00 0.00 O ATOM 0 H TYR A 14 -3.055 -2.607 -1.667 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.565 -3.039 -4.553 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.151 -2.907 -2.777 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.147 -4.029 -4.122 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.555 -2.288 -6.239 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.542 -1.511 -3.370 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.545 -0.625 -7.768 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.557 0.148 -4.896 1.00 0.00 H new ATOM 0 HH TYR A 14 1.428 1.219 -6.914 1.00 0.00 H new ATOM 219 N HIS A 15 -3.341 -5.739 -3.748 1.00 0.00 N ATOM 220 CA HIS A 15 -3.246 -7.053 -3.170 1.00 0.00 C ATOM 221 C HIS A 15 -1.798 -7.387 -3.344 1.00 0.00 C ATOM 222 O HIS A 15 -1.184 -6.970 -4.323 1.00 0.00 O ATOM 223 CB HIS A 15 -4.125 -8.119 -3.869 1.00 0.00 C ATOM 224 CG HIS A 15 -5.571 -8.068 -3.435 1.00 0.00 C ATOM 225 ND1 HIS A 15 -6.429 -7.057 -3.774 1.00 0.00 N ATOM 226 CD2 HIS A 15 -6.254 -8.917 -2.632 1.00 0.00 C ATOM 227 CE1 HIS A 15 -7.600 -7.287 -3.190 1.00 0.00 C ATOM 228 NE2 HIS A 15 -7.522 -8.414 -2.495 1.00 0.00 N ATOM 0 H HIS A 15 -3.520 -5.722 -4.752 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.601 -7.055 -2.139 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.070 -7.977 -4.948 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.722 -9.110 -3.657 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.872 -9.822 -2.183 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.474 -6.658 -3.269 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.276 -8.834 -1.952 1.00 0.00 H new ATOM 237 N CYS A 16 -1.217 -8.108 -2.367 1.00 0.00 N ATOM 238 CA CYS A 16 0.168 -8.472 -2.355 1.00 0.00 C ATOM 239 C CYS A 16 0.251 -9.816 -3.006 1.00 0.00 C ATOM 240 O CYS A 16 -0.749 -10.515 -3.155 1.00 0.00 O ATOM 241 CB CYS A 16 0.731 -8.550 -0.907 1.00 0.00 C ATOM 242 SG CYS A 16 2.534 -8.795 -0.777 1.00 0.00 S ATOM 0 H CYS A 16 -1.731 -8.450 -1.555 1.00 0.00 H new ATOM 0 HA CYS A 16 0.761 -7.723 -2.880 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.468 -7.631 -0.384 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.232 -9.367 -0.386 1.00 0.00 H new ATOM 247 N PHE A 17 1.476 -10.210 -3.387 1.00 0.00 N ATOM 248 CA PHE A 17 1.791 -11.527 -3.830 1.00 0.00 C ATOM 249 C PHE A 17 2.580 -11.994 -2.635 1.00 0.00 C ATOM 250 O PHE A 17 3.712 -11.521 -2.514 1.00 0.00 O ATOM 251 CB PHE A 17 2.686 -11.487 -5.098 1.00 0.00 C ATOM 252 CG PHE A 17 1.909 -10.862 -6.236 1.00 0.00 C ATOM 253 CD1 PHE A 17 1.036 -11.638 -7.021 1.00 0.00 C ATOM 254 CD2 PHE A 17 2.015 -9.484 -6.510 1.00 0.00 C ATOM 255 CE1 PHE A 17 0.278 -11.053 -8.044 1.00 0.00 C ATOM 256 CE2 PHE A 17 1.258 -8.895 -7.530 1.00 0.00 C ATOM 257 CZ PHE A 17 0.385 -9.680 -8.296 1.00 0.00 C ATOM 0 H PHE A 17 2.281 -9.583 -3.386 1.00 0.00 H new ATOM 0 HA PHE A 17 0.939 -12.147 -4.109 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.591 -10.912 -4.901 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.001 -12.495 -5.367 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.949 -12.698 -6.833 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.689 -8.874 -5.926 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.388 -11.661 -8.638 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.347 -7.837 -7.726 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.204 -9.226 -9.079 1.00 0.00 H new ATOM 267 N PRO A 18 2.063 -12.804 -1.693 1.00 0.00 N ATOM 268 CA PRO A 18 2.655 -12.937 -0.368 1.00 0.00 C ATOM 269 C PRO A 18 3.988 -13.622 -0.452 1.00 0.00 C ATOM 270 O PRO A 18 4.051 -14.818 -0.718 1.00 0.00 O ATOM 271 CB PRO A 18 1.659 -13.747 0.483 1.00 0.00 C ATOM 272 CG PRO A 18 0.576 -14.220 -0.498 1.00 0.00 C ATOM 273 CD PRO A 18 0.672 -13.246 -1.676 1.00 0.00 C ATOM 0 HA PRO A 18 2.835 -11.962 0.084 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.150 -14.593 0.964 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.230 -13.134 1.276 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.751 -15.247 -0.817 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -0.413 -14.193 -0.040 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.402 -13.733 -2.613 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.008 -12.404 -1.547 1.00 0.00 H new ATOM 281 N GLY A 19 5.059 -12.851 -0.249 1.00 0.00 N ATOM 282 CA GLY A 19 6.402 -13.262 -0.504 1.00 0.00 C ATOM 283 C GLY A 19 7.019 -11.918 -0.570 1.00 0.00 C ATOM 284 O GLY A 19 8.012 -11.658 0.104 1.00 0.00 O ATOM 0 H GLY A 19 4.991 -11.898 0.109 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.816 -13.881 0.292 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.506 -13.824 -1.432 1.00 0.00 H new ATOM 288 N SER A 20 6.322 -11.015 -1.306 1.00 0.00 N ATOM 289 CA SER A 20 6.414 -9.573 -1.294 1.00 0.00 C ATOM 290 C SER A 20 6.733 -9.124 -2.675 1.00 0.00 C ATOM 291 O SER A 20 6.248 -8.078 -3.085 1.00 0.00 O ATOM 292 CB SER A 20 7.387 -8.874 -0.312 1.00 0.00 C ATOM 293 OG SER A 20 7.151 -9.323 1.017 1.00 0.00 O ATOM 0 H SER A 20 5.623 -11.331 -1.978 1.00 0.00 H new ATOM 0 HA SER A 20 5.439 -9.267 -0.915 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.417 -9.086 -0.597 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.257 -7.793 -0.367 1.00 0.00 H new ATOM 0 HG SER A 20 7.569 -10.200 1.145 1.00 0.00 H new ATOM 299 N SER A 21 7.538 -9.910 -3.421 1.00 0.00 N ATOM 300 CA SER A 21 8.289 -9.539 -4.599 1.00 0.00 C ATOM 301 C SER A 21 7.605 -8.597 -5.562 1.00 0.00 C ATOM 302 O SER A 21 8.141 -7.553 -5.925 1.00 0.00 O ATOM 303 CB SER A 21 8.712 -10.826 -5.337 1.00 0.00 C ATOM 304 OG SER A 21 9.005 -11.844 -4.376 1.00 0.00 O ATOM 0 H SER A 21 7.678 -10.892 -3.182 1.00 0.00 H new ATOM 0 HA SER A 21 9.142 -8.968 -4.232 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.915 -11.156 -6.003 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.587 -10.633 -5.958 1.00 0.00 H new ATOM 0 HG SER A 21 9.273 -12.665 -4.840 1.00 0.00 H new ATOM 310 N GLY A 22 6.362 -8.933 -5.983 1.00 0.00 N ATOM 311 CA GLY A 22 5.639 -8.152 -6.956 1.00 0.00 C ATOM 312 C GLY A 22 5.206 -6.832 -6.390 1.00 0.00 C ATOM 313 O GLY A 22 5.310 -5.800 -7.045 1.00 0.00 O ATOM 0 H GLY A 22 5.855 -9.752 -5.647 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.268 -7.985 -7.830 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.765 -8.709 -7.294 1.00 0.00 H new ATOM 317 N CYS A 23 4.717 -6.824 -5.131 1.00 0.00 N ATOM 318 CA CYS A 23 4.112 -5.633 -4.582 1.00 0.00 C ATOM 319 C CYS A 23 5.176 -4.792 -3.950 1.00 0.00 C ATOM 320 O CYS A 23 5.053 -3.573 -3.852 1.00 0.00 O ATOM 321 CB CYS A 23 3.025 -5.914 -3.534 1.00 0.00 C ATOM 322 SG CYS A 23 1.765 -4.611 -3.549 1.00 0.00 S ATOM 0 H CYS A 23 4.737 -7.625 -4.499 1.00 0.00 H new ATOM 0 HA CYS A 23 3.627 -5.122 -5.414 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.559 -6.879 -3.736 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.476 -5.979 -2.544 1.00 0.00 H new ATOM 327 N ASP A 24 6.291 -5.428 -3.531 1.00 0.00 N ATOM 328 CA ASP A 24 7.475 -4.735 -3.091 1.00 0.00 C ATOM 329 C ASP A 24 8.058 -3.997 -4.272 1.00 0.00 C ATOM 330 O ASP A 24 8.511 -2.870 -4.123 1.00 0.00 O ATOM 331 CB ASP A 24 8.538 -5.671 -2.458 1.00 0.00 C ATOM 332 CG ASP A 24 9.661 -4.869 -1.796 1.00 0.00 C ATOM 333 OD1 ASP A 24 9.346 -4.064 -0.879 1.00 0.00 O ATOM 334 OD2 ASP A 24 10.841 -5.046 -2.200 1.00 0.00 O ATOM 0 H ASP A 24 6.374 -6.444 -3.496 1.00 0.00 H new ATOM 0 HA ASP A 24 7.185 -4.043 -2.301 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.064 -6.316 -1.718 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.957 -6.321 -3.226 1.00 0.00 H new ATOM 339 N THR A 25 7.999 -4.567 -5.492 1.00 0.00 N ATOM 340 CA THR A 25 8.437 -3.863 -6.684 1.00 0.00 C ATOM 341 C THR A 25 7.559 -2.648 -6.942 1.00 0.00 C ATOM 342 O THR A 25 8.056 -1.585 -7.318 1.00 0.00 O ATOM 343 CB THR A 25 8.461 -4.768 -7.901 1.00 0.00 C ATOM 344 OG1 THR A 25 9.255 -5.923 -7.643 1.00 0.00 O ATOM 345 CG2 THR A 25 9.066 -4.052 -9.127 1.00 0.00 C ATOM 0 H THR A 25 7.651 -5.510 -5.664 1.00 0.00 H new ATOM 0 HA THR A 25 9.459 -3.528 -6.505 1.00 0.00 H new ATOM 0 HB THR A 25 7.428 -5.045 -8.110 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.685 -6.641 -7.297 1.00 0.00 H new ATOM 0 HG21 THR A 25 9.067 -4.730 -9.980 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.470 -3.171 -9.365 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.089 -3.749 -8.903 1.00 0.00 H new ATOM 353 N LEU A 26 6.230 -2.759 -6.689 1.00 0.00 N ATOM 354 CA LEU A 26 5.295 -1.653 -6.807 1.00 0.00 C ATOM 355 C LEU A 26 5.624 -0.572 -5.807 1.00 0.00 C ATOM 356 O LEU A 26 5.586 0.622 -6.097 1.00 0.00 O ATOM 357 CB LEU A 26 3.815 -2.043 -6.571 1.00 0.00 C ATOM 358 CG LEU A 26 3.240 -3.080 -7.563 1.00 0.00 C ATOM 359 CD1 LEU A 26 1.750 -3.342 -7.281 1.00 0.00 C ATOM 360 CD2 LEU A 26 3.452 -2.684 -9.035 1.00 0.00 C ATOM 0 H LEU A 26 5.792 -3.632 -6.396 1.00 0.00 H new ATOM 0 HA LEU A 26 5.403 -1.312 -7.837 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.717 -2.438 -5.560 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.206 -1.140 -6.621 1.00 0.00 H new ATOM 0 HG LEU A 26 3.798 -4.002 -7.403 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.369 -4.075 -7.992 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.633 -3.725 -6.267 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.191 -2.412 -7.384 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.027 -3.451 -9.683 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.960 -1.731 -9.230 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.519 -2.589 -9.236 1.00 0.00 H new ATOM 372 N CYS A 27 5.997 -0.997 -4.585 1.00 0.00 N ATOM 373 CA CYS A 27 6.470 -0.143 -3.514 1.00 0.00 C ATOM 374 C CYS A 27 7.695 0.633 -3.960 1.00 0.00 C ATOM 375 O CYS A 27 7.762 1.849 -3.774 1.00 0.00 O ATOM 376 CB CYS A 27 6.778 -0.956 -2.222 1.00 0.00 C ATOM 377 SG CYS A 27 7.166 0.031 -0.754 1.00 0.00 S ATOM 0 H CYS A 27 5.971 -1.982 -4.322 1.00 0.00 H new ATOM 0 HA CYS A 27 5.673 0.561 -3.275 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.918 -1.587 -1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.618 -1.621 -2.424 1.00 0.00 H new ATOM 382 N LYS A 28 8.676 -0.046 -4.610 1.00 0.00 N ATOM 383 CA LYS A 28 9.909 0.591 -5.044 1.00 0.00 C ATOM 384 C LYS A 28 9.620 1.678 -6.048 1.00 0.00 C ATOM 385 O LYS A 28 10.097 2.801 -5.903 1.00 0.00 O ATOM 386 CB LYS A 28 10.952 -0.357 -5.699 1.00 0.00 C ATOM 387 CG LYS A 28 11.488 -1.523 -4.840 1.00 0.00 C ATOM 388 CD LYS A 28 12.493 -1.208 -3.706 1.00 0.00 C ATOM 389 CE LYS A 28 11.951 -0.719 -2.345 1.00 0.00 C ATOM 390 NZ LYS A 28 10.545 -1.107 -2.078 1.00 0.00 N ATOM 0 H LYS A 28 8.619 -1.039 -4.837 1.00 0.00 H new ATOM 0 HA LYS A 28 10.341 0.974 -4.120 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.505 -0.779 -6.599 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.802 0.246 -6.017 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.631 -2.025 -4.392 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.961 -2.239 -5.512 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.078 -2.110 -3.524 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.183 -0.450 -4.078 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.583 -1.116 -1.551 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.031 0.367 -2.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.363 -1.070 -1.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.905 -0.450 -2.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.380 -2.074 -2.425 1.00 0.00 H new ATOM 404 N GLU A 29 8.808 1.379 -7.090 1.00 0.00 N ATOM 405 CA GLU A 29 8.576 2.311 -8.178 1.00 0.00 C ATOM 406 C GLU A 29 7.748 3.508 -7.754 1.00 0.00 C ATOM 407 O GLU A 29 7.804 4.552 -8.401 1.00 0.00 O ATOM 408 CB GLU A 29 7.930 1.652 -9.425 1.00 0.00 C ATOM 409 CG GLU A 29 6.554 1.028 -9.146 1.00 0.00 C ATOM 410 CD GLU A 29 6.008 0.302 -10.375 1.00 0.00 C ATOM 411 OE1 GLU A 29 6.501 -0.818 -10.671 1.00 0.00 O ATOM 412 OE2 GLU A 29 5.078 0.854 -11.023 1.00 0.00 O ATOM 0 H GLU A 29 8.310 0.494 -7.184 1.00 0.00 H new ATOM 0 HA GLU A 29 9.572 2.655 -8.458 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.828 2.401 -10.210 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.599 0.881 -9.806 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.633 0.328 -8.314 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.855 1.807 -8.842 1.00 0.00 H new ATOM 419 N LYS A 30 6.975 3.398 -6.646 1.00 0.00 N ATOM 420 CA LYS A 30 6.185 4.495 -6.115 1.00 0.00 C ATOM 421 C LYS A 30 6.931 5.196 -5.007 1.00 0.00 C ATOM 422 O LYS A 30 6.401 6.115 -4.377 1.00 0.00 O ATOM 423 CB LYS A 30 4.804 4.045 -5.571 1.00 0.00 C ATOM 424 CG LYS A 30 3.754 3.755 -6.664 1.00 0.00 C ATOM 425 CD LYS A 30 3.402 4.992 -7.516 1.00 0.00 C ATOM 426 CE LYS A 30 2.081 4.877 -8.294 1.00 0.00 C ATOM 427 NZ LYS A 30 0.911 4.908 -7.382 1.00 0.00 N ATOM 0 H LYS A 30 6.893 2.536 -6.106 1.00 0.00 H new ATOM 0 HA LYS A 30 6.013 5.171 -6.953 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.939 3.148 -4.967 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.417 4.820 -4.909 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.128 2.967 -7.318 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.846 3.376 -6.195 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.350 5.864 -6.864 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.211 5.172 -8.224 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.007 5.695 -9.011 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.074 3.949 -8.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.038 4.999 -7.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.878 4.028 -6.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.995 5.719 -6.736 1.00 0.00 H new ATOM 441 N GLY A 31 8.200 4.808 -4.767 1.00 0.00 N ATOM 442 CA GLY A 31 9.084 5.546 -3.898 1.00 0.00 C ATOM 443 C GLY A 31 8.846 5.227 -2.459 1.00 0.00 C ATOM 444 O GLY A 31 8.934 6.113 -1.609 1.00 0.00 O ATOM 0 H GLY A 31 8.622 3.975 -5.178 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.119 5.317 -4.154 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.944 6.615 -4.061 1.00 0.00 H new ATOM 448 N GLY A 32 8.535 3.948 -2.149 1.00 0.00 N ATOM 449 CA GLY A 32 8.605 3.432 -0.810 1.00 0.00 C ATOM 450 C GLY A 32 9.933 2.763 -0.782 1.00 0.00 C ATOM 451 O GLY A 32 10.332 2.152 -1.772 1.00 0.00 O ATOM 0 H GLY A 32 8.230 3.262 -2.840 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.537 4.226 -0.067 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.795 2.732 -0.604 1.00 0.00 H new ATOM 455 N THR A 33 10.679 2.915 0.327 1.00 0.00 N ATOM 456 CA THR A 33 12.111 2.776 0.314 1.00 0.00 C ATOM 457 C THR A 33 12.467 1.453 0.971 1.00 0.00 C ATOM 458 O THR A 33 13.621 1.027 1.001 1.00 0.00 O ATOM 459 CB THR A 33 12.734 3.987 1.006 1.00 0.00 C ATOM 460 OG1 THR A 33 12.135 5.196 0.523 1.00 0.00 O ATOM 461 CG2 THR A 33 14.252 4.073 0.737 1.00 0.00 C ATOM 0 H THR A 33 10.290 3.136 1.244 1.00 0.00 H new ATOM 0 HA THR A 33 12.511 2.755 -0.700 1.00 0.00 H new ATOM 0 HB THR A 33 12.560 3.869 2.075 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.264 5.324 0.953 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.663 4.946 1.244 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.739 3.173 1.112 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.427 4.161 -0.335 1.00 0.00 H new ATOM 469 N SER A 34 11.474 0.728 1.520 1.00 0.00 N ATOM 470 CA SER A 34 11.576 -0.663 1.873 1.00 0.00 C ATOM 471 C SER A 34 10.113 -0.969 1.933 1.00 0.00 C ATOM 472 O SER A 34 9.320 -0.040 1.755 1.00 0.00 O ATOM 473 CB SER A 34 12.267 -0.947 3.229 1.00 0.00 C ATOM 474 OG SER A 34 13.625 -0.527 3.170 1.00 0.00 O ATOM 0 H SER A 34 10.558 1.126 1.729 1.00 0.00 H new ATOM 0 HA SER A 34 12.189 -1.252 1.191 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.748 -0.421 4.030 1.00 0.00 H new ATOM 0 HB3 SER A 34 12.215 -2.011 3.460 1.00 0.00 H new ATOM 0 HG SER A 34 13.820 -0.175 2.276 1.00 0.00 H new ATOM 480 N GLY A 35 9.686 -2.220 2.197 1.00 0.00 N ATOM 481 CA GLY A 35 8.285 -2.479 2.285 1.00 0.00 C ATOM 482 C GLY A 35 8.257 -3.904 2.669 1.00 0.00 C ATOM 483 O GLY A 35 9.309 -4.469 2.972 1.00 0.00 O ATOM 0 H GLY A 35 10.292 -3.027 2.345 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.800 -1.847 3.029 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.778 -2.302 1.337 1.00 0.00 H new ATOM 487 N HIS A 36 7.054 -4.499 2.647 1.00 0.00 N ATOM 488 CA HIS A 36 6.775 -5.859 2.974 1.00 0.00 C ATOM 489 C HIS A 36 5.317 -5.783 2.670 1.00 0.00 C ATOM 490 O HIS A 36 4.922 -4.921 1.883 1.00 0.00 O ATOM 491 CB HIS A 36 7.099 -6.337 4.423 1.00 0.00 C ATOM 492 CG HIS A 36 6.762 -5.418 5.574 1.00 0.00 C ATOM 493 ND1 HIS A 36 5.503 -5.274 6.093 1.00 0.00 N ATOM 494 CD2 HIS A 36 7.603 -4.729 6.381 1.00 0.00 C ATOM 495 CE1 HIS A 36 5.582 -4.522 7.183 1.00 0.00 C ATOM 496 NE2 HIS A 36 6.849 -4.181 7.382 1.00 0.00 N ATOM 0 H HIS A 36 6.213 -3.988 2.380 1.00 0.00 H new ATOM 0 HA HIS A 36 7.382 -6.597 2.450 1.00 0.00 H new ATOM 0 HB2 HIS A 36 6.576 -7.280 4.586 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.167 -6.552 4.471 1.00 0.00 H new ATOM 0 HD1 HIS A 36 4.649 -5.677 5.707 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.671 -4.630 6.257 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.749 -4.234 7.808 1.00 0.00 H new ATOM 505 N CYS A 37 4.467 -6.623 3.267 1.00 0.00 N ATOM 506 CA CYS A 37 3.061 -6.602 3.008 1.00 0.00 C ATOM 507 C CYS A 37 2.518 -6.981 4.332 1.00 0.00 C ATOM 508 O CYS A 37 3.287 -7.139 5.283 1.00 0.00 O ATOM 509 CB CYS A 37 2.598 -7.622 1.944 1.00 0.00 C ATOM 510 SG CYS A 37 3.163 -7.192 0.273 1.00 0.00 S ATOM 0 H CYS A 37 4.755 -7.331 3.942 1.00 0.00 H new ATOM 0 HA CYS A 37 2.734 -5.642 2.609 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.973 -8.611 2.207 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.510 -7.681 1.952 1.00 0.00 H new ATOM 515 N GLY A 38 1.185 -7.125 4.418 1.00 0.00 N ATOM 516 CA GLY A 38 0.510 -7.430 5.632 1.00 0.00 C ATOM 517 C GLY A 38 -0.878 -7.575 5.125 1.00 0.00 C ATOM 518 O GLY A 38 -1.100 -7.693 3.918 1.00 0.00 O ATOM 0 H GLY A 38 0.561 -7.026 3.617 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.881 -8.343 6.097 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.603 -6.635 6.372 1.00 0.00 H new ATOM 522 N PHE A 39 -1.857 -7.545 6.043 1.00 0.00 N ATOM 523 CA PHE A 39 -3.252 -7.681 5.753 1.00 0.00 C ATOM 524 C PHE A 39 -3.780 -6.451 6.419 1.00 0.00 C ATOM 525 O PHE A 39 -3.191 -6.017 7.418 1.00 0.00 O ATOM 526 CB PHE A 39 -3.863 -8.937 6.431 1.00 0.00 C ATOM 527 CG PHE A 39 -5.156 -9.367 5.796 1.00 0.00 C ATOM 528 CD1 PHE A 39 -5.141 -10.254 4.707 1.00 0.00 C ATOM 529 CD2 PHE A 39 -6.390 -8.933 6.304 1.00 0.00 C ATOM 530 CE1 PHE A 39 -6.339 -10.713 4.143 1.00 0.00 C ATOM 531 CE2 PHE A 39 -7.590 -9.384 5.740 1.00 0.00 C ATOM 532 CZ PHE A 39 -7.566 -10.280 4.663 1.00 0.00 C ATOM 0 H PHE A 39 -1.668 -7.420 7.038 1.00 0.00 H new ATOM 0 HA PHE A 39 -3.475 -7.787 4.691 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.147 -9.757 6.380 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -4.033 -8.728 7.487 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.197 -10.586 4.300 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -6.415 -8.246 7.137 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -6.317 -11.399 3.309 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -8.535 -9.041 6.136 1.00 0.00 H new ATOM 0 HZ PHE A 39 -8.491 -10.636 4.235 1.00 0.00 H new ATOM 542 N LYS A 40 -4.872 -5.863 5.884 1.00 0.00 N ATOM 543 CA LYS A 40 -5.533 -4.751 6.508 1.00 0.00 C ATOM 544 C LYS A 40 -6.968 -5.172 6.539 1.00 0.00 C ATOM 545 O LYS A 40 -7.644 -5.205 5.508 1.00 0.00 O ATOM 546 CB LYS A 40 -5.350 -3.414 5.739 1.00 0.00 C ATOM 547 CG LYS A 40 -5.814 -2.152 6.502 1.00 0.00 C ATOM 548 CD LYS A 40 -7.316 -1.823 6.423 1.00 0.00 C ATOM 549 CE LYS A 40 -7.757 -1.306 5.049 1.00 0.00 C ATOM 550 NZ LYS A 40 -9.230 -1.205 4.983 1.00 0.00 N ATOM 0 H LYS A 40 -5.301 -6.163 5.008 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.119 -4.540 7.494 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.296 -3.300 5.485 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.899 -3.475 4.800 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.543 -2.268 7.552 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.256 -1.297 6.121 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.889 -2.717 6.667 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.556 -1.075 7.178 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.311 -0.330 4.861 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.397 -1.977 4.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -9.500 -0.571 4.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -9.636 -2.148 4.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.592 -0.824 5.880 1.00 0.00 H new ATOM 564 N VAL A 41 -7.472 -5.525 7.743 1.00 0.00 N ATOM 565 CA VAL A 41 -8.801 -6.061 7.914 1.00 0.00 C ATOM 566 C VAL A 41 -9.754 -4.911 7.722 1.00 0.00 C ATOM 567 O VAL A 41 -9.599 -3.873 8.360 1.00 0.00 O ATOM 568 CB VAL A 41 -9.054 -6.707 9.278 1.00 0.00 C ATOM 569 CG1 VAL A 41 -10.105 -7.828 9.115 1.00 0.00 C ATOM 570 CG2 VAL A 41 -7.735 -7.249 9.874 1.00 0.00 C ATOM 0 H VAL A 41 -6.949 -5.438 8.615 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.939 -6.863 7.188 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.440 -5.962 9.974 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.292 -8.295 10.082 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.033 -7.404 8.731 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.732 -8.577 8.417 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.934 -7.705 10.844 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.312 -7.996 9.202 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.027 -6.429 9.997 1.00 0.00 H new ATOM 580 N GLY A 42 -10.719 -5.045 6.797 1.00 0.00 N ATOM 581 CA GLY A 42 -11.557 -3.944 6.415 1.00 0.00 C ATOM 582 C GLY A 42 -11.607 -4.000 4.934 1.00 0.00 C ATOM 583 O GLY A 42 -12.671 -3.860 4.341 1.00 0.00 O ATOM 0 H GLY A 42 -10.923 -5.918 6.310 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.553 -4.037 6.848 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.146 -2.996 6.761 1.00 0.00 H new ATOM 587 N HIS A 43 -10.445 -4.225 4.283 1.00 0.00 N ATOM 588 CA HIS A 43 -10.412 -4.387 2.851 1.00 0.00 C ATOM 589 C HIS A 43 -9.969 -5.799 2.620 1.00 0.00 C ATOM 590 O HIS A 43 -10.771 -6.643 2.227 1.00 0.00 O ATOM 591 CB HIS A 43 -9.464 -3.413 2.114 1.00 0.00 C ATOM 592 CG HIS A 43 -9.979 -1.996 1.976 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.237 -1.044 1.333 1.00 0.00 N ATOM 594 CD2 HIS A 43 -11.132 -1.398 2.363 1.00 0.00 C ATOM 595 CE1 HIS A 43 -9.911 0.093 1.332 1.00 0.00 C ATOM 596 NE2 HIS A 43 -11.071 -0.092 1.947 1.00 0.00 N ATOM 0 H HIS A 43 -9.536 -4.295 4.740 1.00 0.00 H new ATOM 0 HA HIS A 43 -11.399 -4.164 2.447 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.512 -3.387 2.644 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -9.264 -3.809 1.118 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -11.947 -1.863 2.899 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -9.572 1.023 0.900 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -11.793 0.615 2.087 1.00 0.00 H new ATOM 605 N GLY A 44 -8.685 -6.121 2.875 1.00 0.00 N ATOM 606 CA GLY A 44 -8.226 -7.449 2.613 1.00 0.00 C ATOM 607 C GLY A 44 -6.739 -7.408 2.679 1.00 0.00 C ATOM 608 O GLY A 44 -6.150 -6.655 3.459 1.00 0.00 O ATOM 0 H GLY A 44 -7.985 -5.482 3.251 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.627 -8.149 3.346 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.561 -7.788 1.633 1.00 0.00 H new ATOM 612 N LEU A 45 -6.099 -8.230 1.819 1.00 0.00 N ATOM 613 CA LEU A 45 -4.672 -8.351 1.651 1.00 0.00 C ATOM 614 C LEU A 45 -4.197 -7.041 1.084 1.00 0.00 C ATOM 615 O LEU A 45 -4.843 -6.514 0.181 1.00 0.00 O ATOM 616 CB LEU A 45 -4.387 -9.506 0.653 1.00 0.00 C ATOM 617 CG LEU A 45 -2.918 -9.901 0.389 1.00 0.00 C ATOM 618 CD1 LEU A 45 -2.205 -10.482 1.624 1.00 0.00 C ATOM 619 CD2 LEU A 45 -2.866 -10.896 -0.787 1.00 0.00 C ATOM 0 H LEU A 45 -6.613 -8.854 1.197 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.162 -8.570 2.589 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.910 -10.392 1.012 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.836 -9.237 -0.303 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.377 -8.988 0.139 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.177 -10.737 1.365 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.204 -9.743 2.425 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.728 -11.378 1.958 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.831 -11.179 -0.979 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.445 -11.785 -0.537 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.285 -10.428 -1.678 1.00 0.00 H new ATOM 631 N ALA A 46 -3.110 -6.462 1.633 1.00 0.00 N ATOM 632 CA ALA A 46 -2.736 -5.109 1.357 1.00 0.00 C ATOM 633 C ALA A 46 -1.256 -5.198 1.210 1.00 0.00 C ATOM 634 O ALA A 46 -0.691 -6.257 1.485 1.00 0.00 O ATOM 635 CB ALA A 46 -3.143 -4.153 2.486 1.00 0.00 C ATOM 0 H ALA A 46 -2.482 -6.942 2.278 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.232 -4.703 0.475 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.838 -3.138 2.231 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.225 -4.185 2.617 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.656 -4.456 3.413 1.00 0.00 H new ATOM 641 N CYS A 47 -0.570 -4.119 0.777 1.00 0.00 N ATOM 642 CA CYS A 47 0.868 -4.164 0.705 1.00 0.00 C ATOM 643 C CYS A 47 1.284 -3.156 1.711 1.00 0.00 C ATOM 644 O CYS A 47 0.416 -2.567 2.347 1.00 0.00 O ATOM 645 CB CYS A 47 1.414 -3.845 -0.690 1.00 0.00 C ATOM 646 SG CYS A 47 0.703 -4.992 -1.891 1.00 0.00 S ATOM 0 H CYS A 47 -0.993 -3.238 0.484 1.00 0.00 H new ATOM 0 HA CYS A 47 1.260 -5.161 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.169 -2.818 -0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.501 -3.925 -0.694 1.00 0.00 H new ATOM 651 N TRP A 48 2.597 -2.930 1.912 1.00 0.00 N ATOM 652 CA TRP A 48 3.074 -2.055 2.945 1.00 0.00 C ATOM 653 C TRP A 48 4.278 -1.429 2.323 1.00 0.00 C ATOM 654 O TRP A 48 4.902 -2.031 1.451 1.00 0.00 O ATOM 655 CB TRP A 48 3.367 -2.832 4.265 1.00 0.00 C ATOM 656 CG TRP A 48 4.131 -2.108 5.353 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.476 -1.902 5.391 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.595 -1.518 6.554 1.00 0.00 C ATOM 659 NE1 TRP A 48 5.824 -1.205 6.514 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.684 -0.948 7.247 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.299 -1.435 7.052 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.495 -0.277 8.453 1.00 0.00 C ATOM 663 CZ3 TRP A 48 2.105 -0.743 8.256 1.00 0.00 C ATOM 664 CH2 TRP A 48 3.187 -0.180 8.950 1.00 0.00 C ATOM 0 H TRP A 48 3.336 -3.357 1.354 1.00 0.00 H new ATOM 0 HA TRP A 48 2.351 -1.303 3.262 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.413 -3.155 4.683 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.923 -3.733 4.007 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.172 -2.242 4.638 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.770 -0.922 6.768 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.470 -1.888 6.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.328 0.154 8.988 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.107 -0.642 8.656 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.010 0.336 9.882 1.00 0.00 H new ATOM 675 N CYS A 49 4.611 -0.190 2.737 1.00 0.00 N ATOM 676 CA CYS A 49 5.833 0.459 2.345 1.00 0.00 C ATOM 677 C CYS A 49 6.338 1.096 3.590 1.00 0.00 C ATOM 678 O CYS A 49 5.552 1.481 4.458 1.00 0.00 O ATOM 679 CB CYS A 49 5.702 1.606 1.319 1.00 0.00 C ATOM 680 SG CYS A 49 5.443 1.014 -0.367 1.00 0.00 S ATOM 0 H CYS A 49 4.024 0.372 3.354 1.00 0.00 H new ATOM 0 HA CYS A 49 6.460 -0.299 1.876 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.870 2.249 1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.603 2.219 1.349 1.00 0.00 H new ATOM 685 N ASN A 50 7.675 1.247 3.668 1.00 0.00 N ATOM 686 CA ASN A 50 8.333 2.012 4.693 1.00 0.00 C ATOM 687 C ASN A 50 8.975 3.135 3.943 1.00 0.00 C ATOM 688 O ASN A 50 9.652 2.904 2.940 1.00 0.00 O ATOM 689 CB ASN A 50 9.468 1.266 5.444 1.00 0.00 C ATOM 690 CG ASN A 50 8.878 0.310 6.482 1.00 0.00 C ATOM 691 OD1 ASN A 50 8.548 -0.844 6.185 1.00 0.00 O ATOM 692 ND2 ASN A 50 8.720 0.797 7.746 1.00 0.00 N ATOM 0 H ASN A 50 8.320 0.826 3.000 1.00 0.00 H new ATOM 0 HA ASN A 50 7.601 2.284 5.453 1.00 0.00 H new ATOM 0 HB2 ASN A 50 10.079 0.710 4.733 1.00 0.00 H new ATOM 0 HB3 ASN A 50 10.124 1.986 5.934 1.00 0.00 H new ATOM 0 HD21 ASN A 50 8.321 0.205 8.474 1.00 0.00 H new ATOM 0 HD22 ASN A 50 9.001 1.753 7.963 1.00 0.00 H new ATOM 699 N ALA A 51 8.762 4.376 4.429 1.00 0.00 N ATOM 700 CA ALA A 51 9.340 5.598 3.936 1.00 0.00 C ATOM 701 C ALA A 51 8.864 5.885 2.545 1.00 0.00 C ATOM 702 O ALA A 51 9.625 5.747 1.581 1.00 0.00 O ATOM 703 CB ALA A 51 10.873 5.713 4.042 1.00 0.00 C ATOM 0 H ALA A 51 8.142 4.538 5.223 1.00 0.00 H new ATOM 0 HA ALA A 51 8.977 6.367 4.618 1.00 0.00 H new ATOM 0 HB1 ALA A 51 11.194 6.674 3.641 1.00 0.00 H new ATOM 0 HB2 ALA A 51 11.172 5.638 5.087 1.00 0.00 H new ATOM 0 HB3 ALA A 51 11.338 4.908 3.473 1.00 0.00 H new ATOM 709 N LEU A 52 7.574 6.290 2.466 1.00 0.00 N ATOM 710 CA LEU A 52 6.967 6.893 1.306 1.00 0.00 C ATOM 711 C LEU A 52 6.891 8.330 1.701 1.00 0.00 C ATOM 712 O LEU A 52 6.544 8.577 2.857 1.00 0.00 O ATOM 713 CB LEU A 52 5.485 6.509 1.054 1.00 0.00 C ATOM 714 CG LEU A 52 5.286 5.140 0.389 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.857 4.639 0.624 1.00 0.00 C ATOM 716 CD2 LEU A 52 5.597 5.180 -1.117 1.00 0.00 C ATOM 0 H LEU A 52 6.925 6.193 3.247 1.00 0.00 H new ATOM 0 HA LEU A 52 7.537 6.604 0.423 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.954 6.517 2.006 1.00 0.00 H new ATOM 0 HB3 LEU A 52 5.026 7.273 0.427 1.00 0.00 H new ATOM 0 HG LEU A 52 5.990 4.447 0.849 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.729 3.667 0.147 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.676 4.544 1.695 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.148 5.349 0.197 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.443 4.190 -1.547 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.936 5.895 -1.606 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.633 5.483 -1.267 1.00 0.00 H new ATOM 728 N PRO A 53 7.157 9.309 0.861 1.00 0.00 N ATOM 729 CA PRO A 53 6.986 10.703 1.209 1.00 0.00 C ATOM 730 C PRO A 53 5.516 11.036 1.313 1.00 0.00 C ATOM 731 O PRO A 53 4.657 10.235 0.946 1.00 0.00 O ATOM 732 CB PRO A 53 7.692 11.448 0.067 1.00 0.00 C ATOM 733 CG PRO A 53 7.598 10.519 -1.149 1.00 0.00 C ATOM 734 CD PRO A 53 7.544 9.116 -0.537 1.00 0.00 C ATOM 0 HA PRO A 53 7.404 10.976 2.178 1.00 0.00 H new ATOM 0 HB2 PRO A 53 7.211 12.406 -0.133 1.00 0.00 H new ATOM 0 HB3 PRO A 53 8.731 11.659 0.320 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.710 10.729 -1.745 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.459 10.635 -1.808 1.00 0.00 H new ATOM 0 HD2 PRO A 53 6.823 8.488 -1.060 1.00 0.00 H new ATOM 0 HD3 PRO A 53 8.511 8.619 -0.611 1.00 0.00 H new ATOM 742 N ASP A 54 5.190 12.216 1.855 1.00 0.00 N ATOM 743 CA ASP A 54 3.847 12.496 2.301 1.00 0.00 C ATOM 744 C ASP A 54 2.950 12.966 1.189 1.00 0.00 C ATOM 745 O ASP A 54 1.797 13.320 1.422 1.00 0.00 O ATOM 746 CB ASP A 54 3.850 13.578 3.398 1.00 0.00 C ATOM 747 CG ASP A 54 4.660 13.083 4.596 1.00 0.00 C ATOM 748 OD1 ASP A 54 4.255 12.055 5.199 1.00 0.00 O ATOM 749 OD2 ASP A 54 5.705 13.712 4.909 1.00 0.00 O ATOM 0 H ASP A 54 5.848 12.983 1.989 1.00 0.00 H new ATOM 0 HA ASP A 54 3.460 11.553 2.688 1.00 0.00 H new ATOM 0 HB2 ASP A 54 4.279 14.502 3.012 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.829 13.804 3.704 1.00 0.00 H new ATOM 754 N ASN A 55 3.449 12.961 -0.064 1.00 0.00 N ATOM 755 CA ASN A 55 2.665 13.314 -1.225 1.00 0.00 C ATOM 756 C ASN A 55 2.049 12.076 -1.812 1.00 0.00 C ATOM 757 O ASN A 55 1.375 12.141 -2.837 1.00 0.00 O ATOM 758 CB ASN A 55 3.493 14.021 -2.334 1.00 0.00 C ATOM 759 CG ASN A 55 4.719 13.186 -2.731 1.00 0.00 C ATOM 760 OD1 ASN A 55 5.715 13.191 -1.999 1.00 0.00 O ATOM 761 ND2 ASN A 55 4.634 12.446 -3.870 1.00 0.00 N ATOM 0 H ASN A 55 4.413 12.708 -0.281 1.00 0.00 H new ATOM 0 HA ASN A 55 1.905 14.015 -0.881 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.865 14.188 -3.209 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.816 15.001 -1.981 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.417 11.858 -4.156 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.787 12.479 -4.438 1.00 0.00 H new ATOM 768 N VAL A 56 2.300 10.900 -1.201 1.00 0.00 N ATOM 769 CA VAL A 56 1.739 9.654 -1.650 1.00 0.00 C ATOM 770 C VAL A 56 0.452 9.506 -0.867 1.00 0.00 C ATOM 771 O VAL A 56 0.250 10.189 0.136 1.00 0.00 O ATOM 772 CB VAL A 56 2.720 8.492 -1.484 1.00 0.00 C ATOM 773 CG1 VAL A 56 2.267 7.269 -2.310 1.00 0.00 C ATOM 774 CG2 VAL A 56 4.108 8.988 -1.954 1.00 0.00 C ATOM 0 H VAL A 56 2.902 10.810 -0.382 1.00 0.00 H new ATOM 0 HA VAL A 56 1.532 9.644 -2.720 1.00 0.00 H new ATOM 0 HB VAL A 56 2.761 8.175 -0.442 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.980 6.455 -2.176 1.00 0.00 H new ATOM 0 HG12 VAL A 56 1.282 6.947 -1.973 1.00 0.00 H new ATOM 0 HG13 VAL A 56 2.219 7.540 -3.365 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.836 8.184 -1.850 1.00 0.00 H new ATOM 0 HG22 VAL A 56 4.051 9.293 -2.999 1.00 0.00 H new ATOM 0 HG23 VAL A 56 4.416 9.838 -1.345 1.00 0.00 H new ATOM 784 N GLY A 57 -0.461 8.622 -1.310 1.00 0.00 N ATOM 785 CA GLY A 57 -1.714 8.380 -0.669 1.00 0.00 C ATOM 786 C GLY A 57 -1.758 6.912 -0.875 1.00 0.00 C ATOM 787 O GLY A 57 -1.118 6.423 -1.812 1.00 0.00 O ATOM 0 H GLY A 57 -0.320 8.055 -2.146 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.717 8.664 0.383 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.545 8.903 -1.143 1.00 0.00 H new ATOM 791 N ILE A 58 -2.414 6.184 0.043 1.00 0.00 N ATOM 792 CA ILE A 58 -2.139 4.798 0.292 1.00 0.00 C ATOM 793 C ILE A 58 -3.448 4.246 0.800 1.00 0.00 C ATOM 794 O ILE A 58 -4.498 4.643 0.295 1.00 0.00 O ATOM 795 CB ILE A 58 -0.976 4.635 1.268 1.00 0.00 C ATOM 796 CG1 ILE A 58 -1.100 5.510 2.536 1.00 0.00 C ATOM 797 CG2 ILE A 58 0.359 4.936 0.559 1.00 0.00 C ATOM 798 CD1 ILE A 58 -0.067 5.118 3.592 1.00 0.00 C ATOM 0 H ILE A 58 -3.156 6.565 0.630 1.00 0.00 H new ATOM 0 HA ILE A 58 -1.811 4.254 -0.593 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.005 3.598 1.601 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -0.969 6.559 2.270 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.103 5.410 2.952 1.00 0.00 H new ATOM 0 HG21 ILE A 58 1.181 4.817 1.265 1.00 0.00 H new ATOM 0 HG22 ILE A 58 0.493 4.245 -0.274 1.00 0.00 H new ATOM 0 HG23 ILE A 58 0.349 5.959 0.184 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -0.184 5.754 4.469 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -0.215 4.076 3.877 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.936 5.243 3.184 1.00 0.00 H new ATOM 810 N ILE A 59 -3.445 3.339 1.816 1.00 0.00 N ATOM 811 CA ILE A 59 -4.636 3.013 2.598 1.00 0.00 C ATOM 812 C ILE A 59 -4.979 4.291 3.330 1.00 0.00 C ATOM 813 O ILE A 59 -4.139 4.885 4.006 1.00 0.00 O ATOM 814 CB ILE A 59 -4.483 1.871 3.630 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.684 0.458 3.028 1.00 0.00 C ATOM 816 CG2 ILE A 59 -5.480 1.994 4.819 1.00 0.00 C ATOM 817 CD1 ILE A 59 -3.777 0.052 1.873 1.00 0.00 C ATOM 0 H ILE A 59 -2.612 2.824 2.102 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.400 2.646 1.913 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.455 1.983 3.975 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -4.556 -0.270 3.829 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -5.717 0.380 2.688 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -5.326 1.166 5.510 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -5.311 2.937 5.339 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.502 1.966 4.441 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -4.028 -0.959 1.551 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -3.916 0.743 1.041 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -2.737 0.081 2.199 1.00 0.00 H new ATOM 829 N VAL A 60 -6.234 4.744 3.185 1.00 0.00 N ATOM 830 CA VAL A 60 -6.750 5.940 3.756 1.00 0.00 C ATOM 831 C VAL A 60 -8.018 5.325 4.260 1.00 0.00 C ATOM 832 O VAL A 60 -8.529 4.447 3.559 1.00 0.00 O ATOM 833 CB VAL A 60 -7.011 6.978 2.661 1.00 0.00 C ATOM 834 CG1 VAL A 60 -7.844 8.168 3.162 1.00 0.00 C ATOM 835 CG2 VAL A 60 -5.666 7.449 2.076 1.00 0.00 C ATOM 0 H VAL A 60 -6.929 4.241 2.634 1.00 0.00 H new ATOM 0 HA VAL A 60 -6.139 6.475 4.483 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.604 6.503 1.879 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -7.999 8.873 2.345 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -8.809 7.811 3.521 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -7.315 8.665 3.975 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.847 8.188 1.296 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -5.062 7.896 2.866 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -5.135 6.597 1.652 1.00 0.00 H new ATOM 845 N GLU A 61 -8.512 5.730 5.460 1.00 0.00 N ATOM 846 CA GLU A 61 -9.846 5.522 6.001 1.00 0.00 C ATOM 847 C GLU A 61 -10.289 4.092 6.237 1.00 0.00 C ATOM 848 O GLU A 61 -10.692 3.724 7.339 1.00 0.00 O ATOM 849 CB GLU A 61 -10.899 6.288 5.176 1.00 0.00 C ATOM 850 CG GLU A 61 -12.217 6.534 5.922 1.00 0.00 C ATOM 851 CD GLU A 61 -13.067 7.450 5.049 1.00 0.00 C ATOM 852 OE1 GLU A 61 -13.828 6.917 4.198 1.00 0.00 O ATOM 853 OE2 GLU A 61 -12.941 8.694 5.202 1.00 0.00 O ATOM 0 H GLU A 61 -7.926 6.251 6.112 1.00 0.00 H new ATOM 0 HA GLU A 61 -9.768 5.929 7.009 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -10.480 7.248 4.873 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -11.108 5.729 4.264 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -12.734 5.593 6.109 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -12.029 6.993 6.893 1.00 0.00 H new ATOM 860 N GLY A 62 -10.218 3.257 5.184 1.00 0.00 N ATOM 861 CA GLY A 62 -10.523 1.852 5.211 1.00 0.00 C ATOM 862 C GLY A 62 -11.963 1.562 4.934 1.00 0.00 C ATOM 863 O GLY A 62 -12.419 0.453 5.200 1.00 0.00 O ATOM 0 H GLY A 62 -9.932 3.578 4.259 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -9.906 1.338 4.474 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -10.258 1.447 6.187 1.00 0.00 H new ATOM 867 N GLU A 63 -12.728 2.541 4.400 1.00 0.00 N ATOM 868 CA GLU A 63 -14.162 2.397 4.281 1.00 0.00 C ATOM 869 C GLU A 63 -14.555 1.602 3.069 1.00 0.00 C ATOM 870 O GLU A 63 -15.327 0.652 3.159 1.00 0.00 O ATOM 871 CB GLU A 63 -14.902 3.756 4.236 1.00 0.00 C ATOM 872 CG GLU A 63 -16.429 3.618 4.389 1.00 0.00 C ATOM 873 CD GLU A 63 -17.093 4.991 4.318 1.00 0.00 C ATOM 874 OE1 GLU A 63 -16.805 5.836 5.207 1.00 0.00 O ATOM 875 OE2 GLU A 63 -17.896 5.217 3.372 1.00 0.00 O ATOM 0 H GLU A 63 -12.361 3.427 4.052 1.00 0.00 H new ATOM 0 HA GLU A 63 -14.463 1.862 5.182 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -14.520 4.398 5.030 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -14.681 4.252 3.291 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -16.824 2.974 3.603 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -16.665 3.141 5.340 1.00 0.00 H new ATOM 882 N LYS A 64 -14.058 1.994 1.886 1.00 0.00 N ATOM 883 CA LYS A 64 -14.483 1.438 0.634 1.00 0.00 C ATOM 884 C LYS A 64 -13.316 1.882 -0.191 1.00 0.00 C ATOM 885 O LYS A 64 -12.421 2.509 0.376 1.00 0.00 O ATOM 886 CB LYS A 64 -15.827 2.059 0.145 1.00 0.00 C ATOM 887 CG LYS A 64 -16.559 1.371 -1.031 1.00 0.00 C ATOM 888 CD LYS A 64 -17.058 -0.061 -0.766 1.00 0.00 C ATOM 889 CE LYS A 64 -18.228 -0.128 0.225 1.00 0.00 C ATOM 890 NZ LYS A 64 -18.776 -1.502 0.314 1.00 0.00 N ATOM 0 H LYS A 64 -13.343 2.715 1.793 1.00 0.00 H new ATOM 0 HA LYS A 64 -14.694 0.369 0.626 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -16.511 2.086 0.994 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -15.633 3.093 -0.141 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -17.413 1.987 -1.312 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -15.887 1.348 -1.889 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -17.366 -0.511 -1.710 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -16.232 -0.660 -0.382 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -17.893 0.197 1.210 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -19.013 0.560 -0.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -19.565 -1.518 0.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -19.116 -1.801 -0.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -18.031 -2.153 0.636 1.00 0.00 H new ATOM 904 N CYS A 65 -13.289 1.598 -1.508 1.00 0.00 N ATOM 905 CA CYS A 65 -12.298 2.085 -2.422 1.00 0.00 C ATOM 906 C CYS A 65 -13.218 2.588 -3.470 1.00 0.00 C ATOM 907 O CYS A 65 -14.343 2.091 -3.563 1.00 0.00 O ATOM 908 CB CYS A 65 -11.393 0.965 -3.007 1.00 0.00 C ATOM 909 SG CYS A 65 -10.301 1.488 -4.376 1.00 0.00 S ATOM 0 H CYS A 65 -13.987 1.004 -1.955 1.00 0.00 H new ATOM 0 HA CYS A 65 -11.587 2.788 -1.988 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -10.776 0.561 -2.204 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.029 0.153 -3.360 1.00 0.00 H new ATOM 914 N HIS A 66 -12.789 3.571 -4.275 1.00 0.00 N ATOM 915 CA HIS A 66 -13.594 4.024 -5.368 1.00 0.00 C ATOM 916 C HIS A 66 -12.576 4.157 -6.444 1.00 0.00 C ATOM 917 O HIS A 66 -11.526 4.754 -6.241 1.00 0.00 O ATOM 918 CB HIS A 66 -14.345 5.350 -5.081 1.00 0.00 C ATOM 919 CG HIS A 66 -13.590 6.329 -4.215 1.00 0.00 C ATOM 920 ND1 HIS A 66 -12.558 7.095 -4.679 1.00 0.00 N ATOM 921 CD2 HIS A 66 -13.739 6.620 -2.900 1.00 0.00 C ATOM 922 CE1 HIS A 66 -12.093 7.826 -3.677 1.00 0.00 C ATOM 923 NE2 HIS A 66 -12.795 7.560 -2.585 1.00 0.00 N ATOM 0 H HIS A 66 -11.894 4.050 -4.174 1.00 0.00 H new ATOM 0 HA HIS A 66 -14.414 3.349 -5.610 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -14.579 5.832 -6.030 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -15.294 5.117 -4.599 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -14.466 6.191 -2.227 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -11.273 8.526 -3.740 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -12.656 7.983 -1.667 1.00 0.00 H new ATOM 932 N SER A 67 -12.807 3.537 -7.607 1.00 0.00 N ATOM 933 CA SER A 67 -11.904 3.527 -8.709 1.00 0.00 C ATOM 934 C SER A 67 -12.869 2.867 -9.703 1.00 0.00 C ATOM 935 O SER A 67 -13.951 2.459 -9.248 1.00 0.00 O ATOM 936 CB SER A 67 -10.652 2.650 -8.483 1.00 0.00 C ATOM 937 OG SER A 67 -9.768 3.316 -7.589 1.00 0.00 O ATOM 0 H SER A 67 -13.665 3.017 -7.789 1.00 0.00 H new ATOM 0 HA SER A 67 -11.465 4.489 -8.973 1.00 0.00 H new ATOM 0 HB2 SER A 67 -10.941 1.682 -8.074 1.00 0.00 H new ATOM 0 HB3 SER A 67 -10.152 2.458 -9.432 1.00 0.00 H new ATOM 0 HG SER A 67 -10.217 4.100 -7.209 1.00 0.00 H new HETATM 943 N NH2 A 68 -12.510 2.766 -11.010 1.00 0.00 N TER 946 NH2 A 68