USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 483 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 4 ASN : amide:sc= -0.894 K(o=-0.76,f=-8.5!) USER MOD Set 1.2: A 8 THR OG1 : rot 180:sc= -0.335 USER MOD Set 1.3: A 68 SER OG : rot 118:sc= 0.468 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 38:sc= 0.612 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl -174:sc= -2.26 (180deg=-2.44) USER MOD Single : A 18 LYS NZ :NH3+ 170:sc= 0.311 (180deg=0.268) USER MOD Single : A 21 ASN : amide:sc= -0.288 K(o=-0.29,f=-10!) USER MOD Single : A 22 HIS : no HD1:sc= -0.231 K(o=-0.23,f=-1.1) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -134:sc= 2.34 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -1.82 X(o=-1.8,f=-1.4) USER MOD Single : A 40 HIS : no HD1:sc= -0.11 X(o=-0.11,f=-0.11) USER MOD Single : A 52 GLN : amide:sc= -0.787 K(o=-0.79,f=-4.8!) USER MOD Single : A 53 HIS : no HD1:sc= 0.266 K(o=0.27,f=-3.1!) USER MOD Single : A 55 ASN : amide:sc= 0.278 X(o=0.28,f=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.945 K(o=-0.94,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.491 4.610 -19.367 1.00 65.54 N ATOM 2 CA SER A 1 -2.029 4.899 -19.456 1.00 61.22 C ATOM 3 C SER A 1 -1.294 4.503 -18.169 1.00 14.14 C ATOM 4 O SER A 1 -1.509 5.102 -17.116 1.00 54.14 O ATOM 5 CB SER A 1 -1.794 6.394 -19.727 1.00 62.33 C ATOM 6 OG SER A 1 -2.382 7.199 -18.711 1.00 3.11 O ATOM 0 H1 SER A 1 -3.955 4.890 -20.254 1.00 65.54 H new ATOM 0 H2 SER A 1 -3.635 3.592 -19.208 1.00 65.54 H new ATOM 0 H3 SER A 1 -3.903 5.146 -18.577 1.00 65.54 H new ATOM 0 HA SER A 1 -1.633 4.305 -20.280 1.00 61.22 H new ATOM 0 HB2 SER A 1 -0.724 6.593 -19.779 1.00 62.33 H new ATOM 0 HB3 SER A 1 -2.215 6.661 -20.696 1.00 62.33 H new ATOM 0 HG SER A 1 -2.268 6.763 -17.841 1.00 3.11 H new ATOM 14 N ASP A 2 -0.429 3.488 -18.244 1.00 44.14 N ATOM 15 CA ASP A 2 0.427 3.129 -17.102 1.00 5.35 C ATOM 16 C ASP A 2 1.481 4.219 -16.842 1.00 33.45 C ATOM 17 O ASP A 2 1.881 4.452 -15.700 1.00 24.23 O ATOM 18 CB ASP A 2 1.109 1.776 -17.337 1.00 30.51 C ATOM 19 CG ASP A 2 1.867 1.725 -18.652 1.00 33.45 C ATOM 20 OD1 ASP A 2 3.041 2.142 -18.690 1.00 25.11 O ATOM 21 OD2 ASP A 2 1.280 1.284 -19.657 1.00 14.53 O ATOM 0 H ASP A 2 -0.301 2.905 -19.071 1.00 44.14 H new ATOM 0 HA ASP A 2 -0.209 3.048 -16.220 1.00 5.35 H new ATOM 0 HB2 ASP A 2 1.798 1.573 -16.517 1.00 30.51 H new ATOM 0 HB3 ASP A 2 0.357 0.987 -17.324 1.00 30.51 H new ATOM 26 N VAL A 3 1.931 4.870 -17.910 1.00 54.24 N ATOM 27 CA VAL A 3 2.871 5.990 -17.801 1.00 55.35 C ATOM 28 C VAL A 3 2.221 7.204 -17.114 1.00 30.23 C ATOM 29 O VAL A 3 1.260 7.787 -17.622 1.00 1.24 O ATOM 30 CB VAL A 3 3.428 6.404 -19.193 1.00 12.20 C ATOM 31 CG1 VAL A 3 2.296 6.691 -20.181 1.00 12.03 C ATOM 32 CG2 VAL A 3 4.364 7.607 -19.070 1.00 21.33 C ATOM 0 H VAL A 3 1.661 4.643 -18.867 1.00 54.24 H new ATOM 0 HA VAL A 3 3.702 5.647 -17.185 1.00 55.35 H new ATOM 0 HB VAL A 3 4.004 5.565 -19.583 1.00 12.20 H new ATOM 0 HG11 VAL A 3 2.718 6.978 -21.144 1.00 12.03 H new ATOM 0 HG12 VAL A 3 1.685 5.797 -20.304 1.00 12.03 H new ATOM 0 HG13 VAL A 3 1.677 7.503 -19.800 1.00 12.03 H new ATOM 0 HG21 VAL A 3 4.741 7.877 -20.057 1.00 21.33 H new ATOM 0 HG22 VAL A 3 3.819 8.450 -18.646 1.00 21.33 H new ATOM 0 HG23 VAL A 3 5.201 7.352 -18.420 1.00 21.33 H new ATOM 42 N ASN A 4 2.742 7.570 -15.947 1.00 23.04 N ATOM 43 CA ASN A 4 2.232 8.720 -15.194 1.00 24.52 C ATOM 44 C ASN A 4 3.363 9.426 -14.434 1.00 32.04 C ATOM 45 O ASN A 4 4.085 8.803 -13.655 1.00 60.35 O ATOM 46 CB ASN A 4 1.133 8.270 -14.224 1.00 33.42 C ATOM 47 CG ASN A 4 0.580 9.416 -13.400 1.00 20.35 C ATOM 48 OD1 ASN A 4 1.045 9.681 -12.299 1.00 75.55 O ATOM 49 ND2 ASN A 4 -0.409 10.111 -13.930 1.00 13.23 N ATOM 0 H ASN A 4 3.520 7.087 -15.498 1.00 23.04 H new ATOM 0 HA ASN A 4 1.808 9.432 -15.902 1.00 24.52 H new ATOM 0 HB2 ASN A 4 0.322 7.808 -14.788 1.00 33.42 H new ATOM 0 HB3 ASN A 4 1.533 7.507 -13.556 1.00 33.42 H new ATOM 0 HD21 ASN A 4 -0.811 10.897 -13.419 1.00 13.23 H new ATOM 0 HD22 ASN A 4 -0.772 9.862 -14.850 1.00 13.23 H new ATOM 56 N GLU A 5 3.512 10.727 -14.670 1.00 22.02 N ATOM 57 CA GLU A 5 4.596 11.512 -14.066 1.00 15.01 C ATOM 58 C GLU A 5 4.087 12.371 -12.895 1.00 61.41 C ATOM 59 O GLU A 5 2.905 12.328 -12.549 1.00 62.50 O ATOM 60 CB GLU A 5 5.249 12.397 -15.137 1.00 75.12 C ATOM 61 CG GLU A 5 5.695 11.623 -16.373 1.00 61.12 C ATOM 62 CD GLU A 5 6.295 12.518 -17.444 1.00 21.01 C ATOM 63 OE1 GLU A 5 5.526 13.126 -18.220 1.00 74.41 O ATOM 64 OE2 GLU A 5 7.538 12.620 -17.512 1.00 55.13 O ATOM 0 H GLU A 5 2.895 11.266 -15.278 1.00 22.02 H new ATOM 0 HA GLU A 5 5.337 10.821 -13.665 1.00 15.01 H new ATOM 0 HB2 GLU A 5 4.543 13.171 -15.437 1.00 75.12 H new ATOM 0 HB3 GLU A 5 6.112 12.903 -14.703 1.00 75.12 H new ATOM 0 HG2 GLU A 5 6.429 10.872 -16.080 1.00 61.12 H new ATOM 0 HG3 GLU A 5 4.841 11.089 -16.789 1.00 61.12 H new ATOM 71 N CYS A 6 4.978 13.175 -12.315 1.00 13.42 N ATOM 72 CA CYS A 6 4.664 13.955 -11.100 1.00 1.00 C ATOM 73 C CYS A 6 3.491 14.937 -11.288 1.00 33.21 C ATOM 74 O CYS A 6 2.968 15.472 -10.312 1.00 61.33 O ATOM 75 CB CYS A 6 5.905 14.722 -10.616 1.00 71.24 C ATOM 76 SG CYS A 6 5.673 15.615 -9.037 1.00 45.42 S ATOM 0 H CYS A 6 5.928 13.309 -12.662 1.00 13.42 H new ATOM 0 HA CYS A 6 4.355 13.229 -10.348 1.00 1.00 H new ATOM 0 HB2 CYS A 6 6.731 14.019 -10.504 1.00 71.24 H new ATOM 0 HB3 CYS A 6 6.197 15.438 -11.384 1.00 71.24 H new ATOM 81 N LEU A 7 3.059 15.161 -12.532 1.00 53.15 N ATOM 82 CA LEU A 7 1.916 16.055 -12.815 1.00 44.44 C ATOM 83 C LEU A 7 0.558 15.385 -12.483 1.00 43.03 C ATOM 84 O LEU A 7 -0.497 15.834 -12.937 1.00 73.53 O ATOM 85 CB LEU A 7 1.930 16.496 -14.295 1.00 55.23 C ATOM 86 CG LEU A 7 1.380 15.480 -15.325 1.00 32.20 C ATOM 87 CD1 LEU A 7 1.365 16.094 -16.723 1.00 21.11 C ATOM 88 CD2 LEU A 7 2.182 14.178 -15.321 1.00 64.04 C ATOM 0 H LEU A 7 3.477 14.740 -13.362 1.00 53.15 H new ATOM 0 HA LEU A 7 2.025 16.929 -12.172 1.00 44.44 H new ATOM 0 HB2 LEU A 7 1.352 17.416 -14.382 1.00 55.23 H new ATOM 0 HB3 LEU A 7 2.957 16.737 -14.569 1.00 55.23 H new ATOM 0 HG LEU A 7 0.358 15.237 -15.034 1.00 32.20 H new ATOM 0 HD11 LEU A 7 0.976 15.367 -17.436 1.00 21.11 H new ATOM 0 HD12 LEU A 7 0.730 16.980 -16.725 1.00 21.11 H new ATOM 0 HD13 LEU A 7 2.379 16.374 -17.008 1.00 21.11 H new ATOM 0 HD21 LEU A 7 1.765 13.491 -16.057 1.00 64.04 H new ATOM 0 HD22 LEU A 7 3.221 14.390 -15.571 1.00 64.04 H new ATOM 0 HD23 LEU A 7 2.132 13.723 -14.332 1.00 64.04 H new ATOM 100 N THR A 8 0.594 14.335 -11.666 1.00 64.12 N ATOM 101 CA THR A 8 -0.594 13.513 -11.389 1.00 55.12 C ATOM 102 C THR A 8 -1.481 14.094 -10.275 1.00 64.20 C ATOM 103 O THR A 8 -1.146 15.096 -9.644 1.00 4.41 O ATOM 104 CB THR A 8 -0.185 12.073 -10.989 1.00 31.54 C ATOM 105 OG1 THR A 8 -1.344 11.232 -10.879 1.00 21.10 O ATOM 106 CG2 THR A 8 0.579 12.057 -9.667 1.00 14.22 C ATOM 0 H THR A 8 1.436 14.027 -11.179 1.00 64.12 H new ATOM 0 HA THR A 8 -1.170 13.505 -12.314 1.00 55.12 H new ATOM 0 HB THR A 8 0.469 11.691 -11.773 1.00 31.54 H new ATOM 0 HG1 THR A 8 -1.068 10.326 -10.627 1.00 21.10 H new ATOM 0 HG21 THR A 8 0.851 11.032 -9.416 1.00 14.22 H new ATOM 0 HG22 THR A 8 1.483 12.659 -9.762 1.00 14.22 H new ATOM 0 HG23 THR A 8 -0.050 12.469 -8.878 1.00 14.22 H new ATOM 114 N ILE A 9 -2.619 13.448 -10.048 1.00 20.14 N ATOM 115 CA ILE A 9 -3.543 13.821 -8.972 1.00 33.43 C ATOM 116 C ILE A 9 -3.215 13.049 -7.679 1.00 72.43 C ATOM 117 O ILE A 9 -2.966 11.842 -7.722 1.00 33.11 O ATOM 118 CB ILE A 9 -5.014 13.535 -9.391 1.00 21.31 C ATOM 119 CG1 ILE A 9 -5.402 14.400 -10.604 1.00 43.12 C ATOM 120 CG2 ILE A 9 -5.979 13.771 -8.229 1.00 54.22 C ATOM 121 CD1 ILE A 9 -5.337 15.893 -10.344 1.00 41.41 C ATOM 0 H ILE A 9 -2.931 12.650 -10.602 1.00 20.14 H new ATOM 0 HA ILE A 9 -3.426 14.889 -8.785 1.00 33.43 H new ATOM 0 HB ILE A 9 -5.086 12.485 -9.673 1.00 21.31 H new ATOM 0 HG12 ILE A 9 -4.741 14.158 -11.436 1.00 43.12 H new ATOM 0 HG13 ILE A 9 -6.414 14.139 -10.914 1.00 43.12 H new ATOM 0 HG21 ILE A 9 -6.998 13.563 -8.554 1.00 54.22 H new ATOM 0 HG22 ILE A 9 -5.720 13.111 -7.401 1.00 54.22 H new ATOM 0 HG23 ILE A 9 -5.908 14.808 -7.902 1.00 54.22 H new ATOM 0 HD11 ILE A 9 -5.625 16.432 -11.247 1.00 41.41 H new ATOM 0 HD12 ILE A 9 -6.019 16.151 -9.534 1.00 41.41 H new ATOM 0 HD13 ILE A 9 -4.320 16.170 -10.064 1.00 41.41 H new ATOM 133 N PRO A 10 -3.200 13.726 -6.509 1.00 32.23 N ATOM 134 CA PRO A 10 -2.912 13.067 -5.219 1.00 54.13 C ATOM 135 C PRO A 10 -3.922 11.955 -4.863 1.00 60.12 C ATOM 136 O PRO A 10 -4.866 12.174 -4.104 1.00 50.31 O ATOM 137 CB PRO A 10 -2.976 14.223 -4.200 1.00 1.35 C ATOM 138 CG PRO A 10 -3.755 15.300 -4.882 1.00 3.14 C ATOM 139 CD PRO A 10 -3.442 15.171 -6.348 1.00 34.45 C ATOM 0 HA PRO A 10 -1.951 12.554 -5.238 1.00 54.13 H new ATOM 0 HB2 PRO A 10 -3.463 13.908 -3.277 1.00 1.35 H new ATOM 0 HB3 PRO A 10 -1.977 14.568 -3.932 1.00 1.35 H new ATOM 0 HG2 PRO A 10 -4.823 15.185 -4.699 1.00 3.14 H new ATOM 0 HG3 PRO A 10 -3.472 16.284 -4.507 1.00 3.14 H new ATOM 0 HD2 PRO A 10 -4.270 15.513 -6.969 1.00 34.45 H new ATOM 0 HD3 PRO A 10 -2.569 15.760 -6.628 1.00 34.45 H new ATOM 147 N GLU A 11 -3.728 10.769 -5.448 1.00 61.03 N ATOM 148 CA GLU A 11 -4.544 9.582 -5.126 1.00 12.13 C ATOM 149 C GLU A 11 -3.883 8.729 -4.030 1.00 42.51 C ATOM 150 O GLU A 11 -4.316 7.611 -3.746 1.00 34.14 O ATOM 151 CB GLU A 11 -4.796 8.734 -6.383 1.00 30.04 C ATOM 152 CG GLU A 11 -5.585 9.466 -7.464 1.00 12.13 C ATOM 153 CD GLU A 11 -6.021 8.550 -8.595 1.00 42.35 C ATOM 154 OE1 GLU A 11 -5.228 8.337 -9.536 1.00 61.53 O ATOM 155 OE2 GLU A 11 -7.159 8.037 -8.547 1.00 24.43 O ATOM 0 H GLU A 11 -3.010 10.600 -6.152 1.00 61.03 H new ATOM 0 HA GLU A 11 -5.503 9.936 -4.747 1.00 12.13 H new ATOM 0 HB2 GLU A 11 -3.838 8.417 -6.796 1.00 30.04 H new ATOM 0 HB3 GLU A 11 -5.336 7.830 -6.100 1.00 30.04 H new ATOM 0 HG2 GLU A 11 -6.465 9.927 -7.016 1.00 12.13 H new ATOM 0 HG3 GLU A 11 -4.974 10.272 -7.870 1.00 12.13 H new ATOM 162 N ALA A 12 -2.804 9.252 -3.456 1.00 51.22 N ATOM 163 CA ALA A 12 -2.115 8.611 -2.332 1.00 53.44 C ATOM 164 C ALA A 12 -2.140 9.528 -1.095 1.00 72.53 C ATOM 165 O ALA A 12 -2.550 10.689 -1.181 1.00 21.45 O ATOM 166 CB ALA A 12 -0.678 8.269 -2.718 1.00 14.43 C ATOM 0 H ALA A 12 -2.380 10.131 -3.754 1.00 51.22 H new ATOM 0 HA ALA A 12 -2.636 7.686 -2.085 1.00 53.44 H new ATOM 0 HB1 ALA A 12 -0.178 7.794 -1.874 1.00 14.43 H new ATOM 0 HB2 ALA A 12 -0.682 7.587 -3.568 1.00 14.43 H new ATOM 0 HB3 ALA A 12 -0.147 9.182 -2.987 1.00 14.43 H new ATOM 172 N CYS A 13 -1.708 9.009 0.052 1.00 50.41 N ATOM 173 CA CYS A 13 -1.671 9.806 1.290 1.00 55.33 C ATOM 174 C CYS A 13 -0.252 10.317 1.584 1.00 45.34 C ATOM 175 O CYS A 13 0.719 9.565 1.507 1.00 35.44 O ATOM 176 CB CYS A 13 -2.188 8.972 2.471 1.00 61.05 C ATOM 177 SG CYS A 13 -3.957 8.534 2.355 1.00 72.43 S ATOM 0 H CYS A 13 -1.380 8.049 0.157 1.00 50.41 H new ATOM 0 HA CYS A 13 -2.318 10.672 1.152 1.00 55.33 H new ATOM 0 HB2 CYS A 13 -1.601 8.056 2.540 1.00 61.05 H new ATOM 0 HB3 CYS A 13 -2.022 9.527 3.394 1.00 61.05 H new ATOM 182 N LYS A 14 -0.147 11.594 1.954 1.00 61.35 N ATOM 183 CA LYS A 14 1.157 12.247 2.160 1.00 13.23 C ATOM 184 C LYS A 14 1.783 11.848 3.507 1.00 45.42 C ATOM 185 O LYS A 14 1.221 12.125 4.571 1.00 64.14 O ATOM 186 CB LYS A 14 0.992 13.772 2.084 1.00 4.53 C ATOM 187 CG LYS A 14 2.304 14.554 2.147 1.00 3.45 C ATOM 188 CD LYS A 14 2.064 16.060 2.033 1.00 11.04 C ATOM 189 CE LYS A 14 3.371 16.848 2.002 1.00 44.51 C ATOM 190 NZ LYS A 14 3.141 18.314 1.891 1.00 1.10 N ATOM 0 H LYS A 14 -0.949 12.202 2.119 1.00 61.35 H new ATOM 0 HA LYS A 14 1.831 11.913 1.371 1.00 13.23 H new ATOM 0 HB2 LYS A 14 0.478 14.024 1.157 1.00 4.53 H new ATOM 0 HB3 LYS A 14 0.350 14.097 2.903 1.00 4.53 H new ATOM 0 HG2 LYS A 14 2.814 14.336 3.085 1.00 3.45 H new ATOM 0 HG3 LYS A 14 2.963 14.227 1.342 1.00 3.45 H new ATOM 0 HD2 LYS A 14 1.494 16.268 1.128 1.00 11.04 H new ATOM 0 HD3 LYS A 14 1.459 16.395 2.875 1.00 11.04 H new ATOM 0 HE2 LYS A 14 3.941 16.639 2.907 1.00 44.51 H new ATOM 0 HE3 LYS A 14 3.976 16.512 1.160 1.00 44.51 H new ATOM 0 HZ1 LYS A 14 4.056 18.809 1.873 1.00 1.10 H new ATOM 0 HZ2 LYS A 14 2.620 18.518 1.014 1.00 1.10 H new ATOM 0 HZ3 LYS A 14 2.586 18.641 2.708 1.00 1.10 H new ATOM 204 N GLY A 15 2.960 11.222 3.454 1.00 74.10 N ATOM 205 CA GLY A 15 3.626 10.760 4.670 1.00 10.42 C ATOM 206 C GLY A 15 3.162 9.371 5.104 1.00 35.54 C ATOM 207 O GLY A 15 3.583 8.857 6.141 1.00 43.41 O ATOM 0 H GLY A 15 3.466 11.025 2.591 1.00 74.10 H new ATOM 0 HA2 GLY A 15 4.703 10.744 4.506 1.00 10.42 H new ATOM 0 HA3 GLY A 15 3.437 11.470 5.475 1.00 10.42 H new ATOM 211 N GLU A 16 2.296 8.767 4.294 1.00 74.42 N ATOM 212 CA GLU A 16 1.711 7.457 4.592 1.00 42.13 C ATOM 213 C GLU A 16 1.854 6.507 3.396 1.00 60.22 C ATOM 214 O GLU A 16 2.071 6.944 2.266 1.00 54.32 O ATOM 215 CB GLU A 16 0.223 7.618 4.945 1.00 20.33 C ATOM 216 CG GLU A 16 -0.034 8.537 6.134 1.00 74.12 C ATOM 217 CD GLU A 16 -1.513 8.795 6.370 1.00 2.20 C ATOM 218 OE1 GLU A 16 -2.172 7.961 7.030 1.00 35.12 O ATOM 219 OE2 GLU A 16 -2.021 9.842 5.916 1.00 50.34 O ATOM 0 H GLU A 16 1.978 9.170 3.412 1.00 74.42 H new ATOM 0 HA GLU A 16 2.246 7.030 5.440 1.00 42.13 H new ATOM 0 HB2 GLU A 16 -0.306 8.008 4.076 1.00 20.33 H new ATOM 0 HB3 GLU A 16 -0.198 6.636 5.160 1.00 20.33 H new ATOM 0 HG2 GLU A 16 0.400 8.094 7.030 1.00 74.12 H new ATOM 0 HG3 GLU A 16 0.474 9.487 5.970 1.00 74.12 H new ATOM 226 N MET A 17 1.730 5.208 3.649 1.00 34.43 N ATOM 227 CA MET A 17 1.787 4.203 2.582 1.00 73.54 C ATOM 228 C MET A 17 0.387 3.887 2.036 1.00 2.51 C ATOM 229 O MET A 17 -0.586 3.802 2.790 1.00 61.43 O ATOM 230 CB MET A 17 2.447 2.914 3.084 1.00 5.30 C ATOM 231 CG MET A 17 3.885 3.098 3.541 1.00 71.30 C ATOM 232 SD MET A 17 4.692 1.526 3.904 1.00 13.11 S ATOM 233 CE MET A 17 3.490 0.777 5.001 1.00 74.45 C ATOM 0 H MET A 17 1.589 4.822 4.583 1.00 34.43 H new ATOM 0 HA MET A 17 2.388 4.621 1.774 1.00 73.54 H new ATOM 0 HB2 MET A 17 1.861 2.516 3.912 1.00 5.30 H new ATOM 0 HB3 MET A 17 2.421 2.170 2.288 1.00 5.30 H new ATOM 0 HG2 MET A 17 4.446 3.622 2.767 1.00 71.30 H new ATOM 0 HG3 MET A 17 3.904 3.728 4.430 1.00 71.30 H new ATOM 0 HE1 MET A 17 3.891 -0.155 5.398 1.00 74.45 H new ATOM 0 HE2 MET A 17 3.274 1.459 5.824 1.00 74.45 H new ATOM 0 HE3 MET A 17 2.573 0.571 4.450 1.00 74.45 H new ATOM 243 N LYS A 18 0.300 3.713 0.723 1.00 0.22 N ATOM 244 CA LYS A 18 -0.967 3.424 0.049 1.00 22.21 C ATOM 245 C LYS A 18 -1.182 1.909 -0.120 1.00 23.55 C ATOM 246 O LYS A 18 -0.441 1.240 -0.841 1.00 2.10 O ATOM 247 CB LYS A 18 -0.973 4.133 -1.313 1.00 62.02 C ATOM 248 CG LYS A 18 -2.199 3.854 -2.174 1.00 23.31 C ATOM 249 CD LYS A 18 -2.185 4.700 -3.446 1.00 51.31 C ATOM 250 CE LYS A 18 -3.347 4.371 -4.373 1.00 51.20 C ATOM 251 NZ LYS A 18 -3.403 5.301 -5.530 1.00 53.11 N ATOM 0 H LYS A 18 1.101 3.767 0.094 1.00 0.22 H new ATOM 0 HA LYS A 18 -1.790 3.794 0.660 1.00 22.21 H new ATOM 0 HB2 LYS A 18 -0.900 5.208 -1.147 1.00 62.02 H new ATOM 0 HB3 LYS A 18 -0.083 3.834 -1.866 1.00 62.02 H new ATOM 0 HG2 LYS A 18 -2.229 2.797 -2.438 1.00 23.31 H new ATOM 0 HG3 LYS A 18 -3.103 4.066 -1.603 1.00 23.31 H new ATOM 0 HD2 LYS A 18 -2.225 5.756 -3.178 1.00 51.31 H new ATOM 0 HD3 LYS A 18 -1.245 4.541 -3.975 1.00 51.31 H new ATOM 0 HE2 LYS A 18 -3.248 3.347 -4.733 1.00 51.20 H new ATOM 0 HE3 LYS A 18 -4.283 4.424 -3.817 1.00 51.20 H new ATOM 0 HZ1 LYS A 18 -4.094 4.950 -6.224 1.00 53.11 H new ATOM 0 HZ2 LYS A 18 -3.690 6.245 -5.203 1.00 53.11 H new ATOM 0 HZ3 LYS A 18 -2.465 5.359 -5.974 1.00 53.11 H new ATOM 265 N CYS A 19 -2.196 1.375 0.559 1.00 61.10 N ATOM 266 CA CYS A 19 -2.525 -0.059 0.487 1.00 11.42 C ATOM 267 C CYS A 19 -3.793 -0.285 -0.346 1.00 64.33 C ATOM 268 O CYS A 19 -4.875 0.175 0.020 1.00 54.32 O ATOM 269 CB CYS A 19 -2.746 -0.635 1.892 1.00 0.13 C ATOM 270 SG CYS A 19 -1.351 -0.389 3.041 1.00 41.02 S ATOM 0 H CYS A 19 -2.811 1.913 1.170 1.00 61.10 H new ATOM 0 HA CYS A 19 -1.685 -0.566 0.013 1.00 11.42 H new ATOM 0 HB2 CYS A 19 -3.638 -0.179 2.321 1.00 0.13 H new ATOM 0 HB3 CYS A 19 -2.944 -1.703 1.805 1.00 0.13 H new ATOM 275 N ILE A 20 -3.661 -0.987 -1.467 1.00 34.02 N ATOM 276 CA ILE A 20 -4.802 -1.242 -2.357 1.00 42.21 C ATOM 277 C ILE A 20 -4.883 -2.719 -2.764 1.00 2.42 C ATOM 278 O ILE A 20 -3.884 -3.434 -2.753 1.00 53.14 O ATOM 279 CB ILE A 20 -4.730 -0.370 -3.639 1.00 10.41 C ATOM 280 CG1 ILE A 20 -3.439 -0.667 -4.420 1.00 11.33 C ATOM 281 CG2 ILE A 20 -4.823 1.115 -3.285 1.00 63.53 C ATOM 282 CD1 ILE A 20 -3.336 0.078 -5.734 1.00 52.41 C ATOM 0 H ILE A 20 -2.780 -1.391 -1.785 1.00 34.02 H new ATOM 0 HA ILE A 20 -5.697 -0.978 -1.793 1.00 42.21 H new ATOM 0 HB ILE A 20 -5.579 -0.620 -4.276 1.00 10.41 H new ATOM 0 HG12 ILE A 20 -2.582 -0.409 -3.798 1.00 11.33 H new ATOM 0 HG13 ILE A 20 -3.381 -1.738 -4.614 1.00 11.33 H new ATOM 0 HG21 ILE A 20 -4.771 1.710 -4.197 1.00 63.53 H new ATOM 0 HG22 ILE A 20 -5.768 1.310 -2.778 1.00 63.53 H new ATOM 0 HG23 ILE A 20 -3.996 1.385 -2.628 1.00 63.53 H new ATOM 0 HD11 ILE A 20 -2.400 -0.182 -6.227 1.00 52.41 H new ATOM 0 HD12 ILE A 20 -4.173 -0.198 -6.375 1.00 52.41 H new ATOM 0 HD13 ILE A 20 -3.361 1.151 -5.547 1.00 52.41 H new ATOM 294 N ASN A 21 -6.080 -3.175 -3.117 1.00 22.54 N ATOM 295 CA ASN A 21 -6.264 -4.541 -3.620 1.00 1.15 C ATOM 296 C ASN A 21 -6.686 -4.528 -5.096 1.00 23.43 C ATOM 297 O ASN A 21 -7.117 -3.500 -5.618 1.00 34.30 O ATOM 298 CB ASN A 21 -7.288 -5.314 -2.767 1.00 1.22 C ATOM 299 CG ASN A 21 -8.658 -4.662 -2.716 1.00 22.24 C ATOM 300 OD1 ASN A 21 -9.071 -3.972 -3.635 1.00 33.14 O ATOM 301 ND2 ASN A 21 -9.381 -4.897 -1.642 1.00 75.15 N ATOM 0 H ASN A 21 -6.937 -2.625 -3.066 1.00 22.54 H new ATOM 0 HA ASN A 21 -5.306 -5.056 -3.544 1.00 1.15 H new ATOM 0 HB2 ASN A 21 -7.391 -6.323 -3.165 1.00 1.22 H new ATOM 0 HB3 ASN A 21 -6.903 -5.410 -1.752 1.00 1.22 H new ATOM 0 HD21 ASN A 21 -10.316 -4.498 -1.559 1.00 75.15 H new ATOM 0 HD22 ASN A 21 -9.006 -5.478 -0.892 1.00 75.15 H new ATOM 308 N HIS A 22 -6.574 -5.676 -5.760 1.00 3.05 N ATOM 309 CA HIS A 22 -6.935 -5.785 -7.180 1.00 14.25 C ATOM 310 C HIS A 22 -8.453 -5.615 -7.395 1.00 52.32 C ATOM 311 O HIS A 22 -8.924 -5.519 -8.529 1.00 0.13 O ATOM 312 CB HIS A 22 -6.455 -7.127 -7.756 1.00 13.14 C ATOM 313 CG HIS A 22 -4.980 -7.349 -7.596 1.00 30.52 C ATOM 314 ND1 HIS A 22 -4.423 -7.994 -6.513 1.00 4.41 N ATOM 315 CD2 HIS A 22 -3.939 -6.974 -8.376 1.00 64.34 C ATOM 316 CE1 HIS A 22 -3.111 -8.000 -6.633 1.00 3.00 C ATOM 317 NE2 HIS A 22 -2.788 -7.388 -7.753 1.00 54.13 N ATOM 0 H HIS A 22 -6.238 -6.544 -5.343 1.00 3.05 H new ATOM 0 HA HIS A 22 -6.434 -4.976 -7.712 1.00 14.25 H new ATOM 0 HB2 HIS A 22 -6.993 -7.938 -7.265 1.00 13.14 H new ATOM 0 HB3 HIS A 22 -6.709 -7.171 -8.815 1.00 13.14 H new ATOM 0 HD2 HIS A 22 -4.002 -6.446 -9.316 1.00 64.34 H new ATOM 0 HE1 HIS A 22 -2.416 -8.435 -5.930 1.00 3.00 H new ATOM 0 HE2 HIS A 22 -1.840 -7.245 -8.100 1.00 54.13 H new ATOM 326 N TYR A 23 -9.209 -5.593 -6.299 1.00 54.40 N ATOM 327 CA TYR A 23 -10.654 -5.341 -6.344 1.00 33.12 C ATOM 328 C TYR A 23 -10.959 -3.844 -6.577 1.00 74.34 C ATOM 329 O TYR A 23 -11.979 -3.494 -7.175 1.00 62.53 O ATOM 330 CB TYR A 23 -11.304 -5.819 -5.036 1.00 74.20 C ATOM 331 CG TYR A 23 -12.814 -5.652 -4.991 1.00 25.51 C ATOM 332 CD1 TYR A 23 -13.655 -6.599 -5.566 1.00 14.14 C ATOM 333 CD2 TYR A 23 -13.398 -4.546 -4.377 1.00 21.54 C ATOM 334 CE1 TYR A 23 -15.029 -6.450 -5.529 1.00 24.05 C ATOM 335 CE2 TYR A 23 -14.770 -4.393 -4.336 1.00 0.33 C ATOM 336 CZ TYR A 23 -15.580 -5.345 -4.914 1.00 63.25 C ATOM 337 OH TYR A 23 -16.947 -5.193 -4.878 1.00 44.01 O ATOM 0 H TYR A 23 -8.844 -5.748 -5.359 1.00 54.40 H new ATOM 0 HA TYR A 23 -11.072 -5.898 -7.182 1.00 33.12 H new ATOM 0 HB2 TYR A 23 -11.062 -6.871 -4.887 1.00 74.20 H new ATOM 0 HB3 TYR A 23 -10.864 -5.270 -4.203 1.00 74.20 H new ATOM 0 HD1 TYR A 23 -13.228 -7.465 -6.049 1.00 14.14 H new ATOM 0 HD2 TYR A 23 -12.767 -3.795 -3.925 1.00 21.54 H new ATOM 0 HE1 TYR A 23 -15.668 -7.195 -5.979 1.00 24.05 H new ATOM 0 HE2 TYR A 23 -15.206 -3.531 -3.853 1.00 0.33 H new ATOM 0 HH TYR A 23 -17.172 -4.363 -4.408 1.00 44.01 H new ATOM 347 N GLY A 24 -10.065 -2.965 -6.109 1.00 73.12 N ATOM 348 CA GLY A 24 -10.258 -1.521 -6.270 1.00 20.34 C ATOM 349 C GLY A 24 -10.425 -0.763 -4.949 1.00 62.32 C ATOM 350 O GLY A 24 -10.824 0.404 -4.945 1.00 53.22 O ATOM 0 H GLY A 24 -9.209 -3.226 -5.620 1.00 73.12 H new ATOM 0 HA2 GLY A 24 -9.405 -1.109 -6.808 1.00 20.34 H new ATOM 0 HA3 GLY A 24 -11.138 -1.349 -6.889 1.00 20.34 H new ATOM 354 N GLY A 25 -10.134 -1.425 -3.830 1.00 72.15 N ATOM 355 CA GLY A 25 -10.216 -0.780 -2.518 1.00 54.52 C ATOM 356 C GLY A 25 -9.014 0.114 -2.206 1.00 51.01 C ATOM 357 O GLY A 25 -7.924 -0.092 -2.743 1.00 71.13 O ATOM 0 H GLY A 25 -9.841 -2.402 -3.804 1.00 72.15 H new ATOM 0 HA2 GLY A 25 -11.126 -0.182 -2.471 1.00 54.52 H new ATOM 0 HA3 GLY A 25 -10.299 -1.547 -1.748 1.00 54.52 H new ATOM 361 N TYR A 26 -9.206 1.095 -1.316 1.00 52.22 N ATOM 362 CA TYR A 26 -8.158 2.084 -1.003 1.00 41.21 C ATOM 363 C TYR A 26 -7.938 2.247 0.515 1.00 62.43 C ATOM 364 O TYR A 26 -8.875 2.533 1.263 1.00 4.35 O ATOM 365 CB TYR A 26 -8.523 3.441 -1.627 1.00 33.22 C ATOM 366 CG TYR A 26 -7.531 4.551 -1.321 1.00 44.12 C ATOM 367 CD1 TYR A 26 -6.301 4.608 -1.966 1.00 22.41 C ATOM 368 CD2 TYR A 26 -7.822 5.539 -0.382 1.00 72.44 C ATOM 369 CE1 TYR A 26 -5.397 5.615 -1.691 1.00 52.12 C ATOM 370 CE2 TYR A 26 -6.922 6.549 -0.104 1.00 71.23 C ATOM 371 CZ TYR A 26 -5.708 6.580 -0.759 1.00 71.11 C ATOM 372 OH TYR A 26 -4.803 7.583 -0.487 1.00 2.13 O ATOM 0 H TYR A 26 -10.075 1.228 -0.799 1.00 52.22 H new ATOM 0 HA TYR A 26 -7.224 1.716 -1.427 1.00 41.21 H new ATOM 0 HB2 TYR A 26 -8.598 3.323 -2.708 1.00 33.22 H new ATOM 0 HB3 TYR A 26 -9.508 3.740 -1.270 1.00 33.22 H new ATOM 0 HD1 TYR A 26 -6.048 3.852 -2.695 1.00 22.41 H new ATOM 0 HD2 TYR A 26 -8.768 5.514 0.138 1.00 72.44 H new ATOM 0 HE1 TYR A 26 -4.448 5.646 -2.206 1.00 52.12 H new ATOM 0 HE2 TYR A 26 -7.167 7.310 0.622 1.00 71.23 H new ATOM 0 HH TYR A 26 -4.725 7.699 0.483 1.00 2.13 H new ATOM 382 N LEU A 27 -6.688 2.069 0.958 1.00 50.32 N ATOM 383 CA LEU A 27 -6.309 2.260 2.371 1.00 32.22 C ATOM 384 C LEU A 27 -4.989 3.048 2.496 1.00 21.33 C ATOM 385 O LEU A 27 -4.189 3.090 1.563 1.00 13.21 O ATOM 386 CB LEU A 27 -6.154 0.901 3.079 1.00 14.35 C ATOM 387 CG LEU A 27 -7.434 0.054 3.201 1.00 41.30 C ATOM 388 CD1 LEU A 27 -7.130 -1.292 3.854 1.00 14.32 C ATOM 389 CD2 LEU A 27 -8.509 0.811 3.986 1.00 62.14 C ATOM 0 H LEU A 27 -5.913 1.791 0.356 1.00 50.32 H new ATOM 0 HA LEU A 27 -7.107 2.831 2.846 1.00 32.22 H new ATOM 0 HB2 LEU A 27 -5.406 0.318 2.543 1.00 14.35 H new ATOM 0 HB3 LEU A 27 -5.762 1.078 4.081 1.00 14.35 H new ATOM 0 HG LEU A 27 -7.817 -0.136 2.198 1.00 41.30 H new ATOM 0 HD11 LEU A 27 -8.048 -1.875 3.931 1.00 14.32 H new ATOM 0 HD12 LEU A 27 -6.405 -1.835 3.248 1.00 14.32 H new ATOM 0 HD13 LEU A 27 -6.720 -1.129 4.851 1.00 14.32 H new ATOM 0 HD21 LEU A 27 -9.406 0.196 4.061 1.00 62.14 H new ATOM 0 HD22 LEU A 27 -8.138 1.036 4.986 1.00 62.14 H new ATOM 0 HD23 LEU A 27 -8.749 1.741 3.470 1.00 62.14 H new ATOM 401 N CYS A 28 -4.772 3.665 3.660 1.00 65.41 N ATOM 402 CA CYS A 28 -3.514 4.381 3.951 1.00 63.24 C ATOM 403 C CYS A 28 -2.972 4.024 5.343 1.00 1.11 C ATOM 404 O CYS A 28 -3.595 4.330 6.362 1.00 64.15 O ATOM 405 CB CYS A 28 -3.707 5.902 3.850 1.00 53.41 C ATOM 406 SG CYS A 28 -3.955 6.515 2.151 1.00 40.41 S ATOM 0 H CYS A 28 -5.449 3.687 4.422 1.00 65.41 H new ATOM 0 HA CYS A 28 -2.788 4.064 3.203 1.00 63.24 H new ATOM 0 HB2 CYS A 28 -4.566 6.189 4.456 1.00 53.41 H new ATOM 0 HB3 CYS A 28 -2.835 6.396 4.279 1.00 53.41 H new ATOM 411 N LEU A 29 -1.809 3.382 5.380 1.00 5.20 N ATOM 412 CA LEU A 29 -1.180 2.963 6.640 1.00 23.31 C ATOM 413 C LEU A 29 0.078 3.797 6.944 1.00 62.25 C ATOM 414 O LEU A 29 0.646 4.415 6.044 1.00 22.55 O ATOM 415 CB LEU A 29 -0.817 1.473 6.567 1.00 51.44 C ATOM 416 CG LEU A 29 -2.012 0.514 6.442 1.00 42.13 C ATOM 417 CD1 LEU A 29 -1.542 -0.935 6.459 1.00 73.12 C ATOM 418 CD2 LEU A 29 -3.038 0.762 7.549 1.00 65.10 C ATOM 0 H LEU A 29 -1.274 3.136 4.547 1.00 5.20 H new ATOM 0 HA LEU A 29 -1.894 3.127 7.447 1.00 23.31 H new ATOM 0 HB2 LEU A 29 -0.156 1.318 5.714 1.00 51.44 H new ATOM 0 HB3 LEU A 29 -0.252 1.209 7.461 1.00 51.44 H new ATOM 0 HG LEU A 29 -2.498 0.708 5.486 1.00 42.13 H new ATOM 0 HD11 LEU A 29 -2.403 -1.598 6.369 1.00 73.12 H new ATOM 0 HD12 LEU A 29 -0.863 -1.107 5.624 1.00 73.12 H new ATOM 0 HD13 LEU A 29 -1.023 -1.138 7.396 1.00 73.12 H new ATOM 0 HD21 LEU A 29 -3.872 0.069 7.434 1.00 65.10 H new ATOM 0 HD22 LEU A 29 -2.569 0.608 8.521 1.00 65.10 H new ATOM 0 HD23 LEU A 29 -3.406 1.786 7.482 1.00 65.10 H new ATOM 430 N PRO A 30 0.528 3.836 8.219 1.00 24.11 N ATOM 431 CA PRO A 30 1.737 4.586 8.615 1.00 44.31 C ATOM 432 C PRO A 30 2.999 4.149 7.845 1.00 12.10 C ATOM 433 O PRO A 30 3.232 2.959 7.629 1.00 2.43 O ATOM 434 CB PRO A 30 1.884 4.275 10.118 1.00 51.23 C ATOM 435 CG PRO A 30 1.040 3.066 10.352 1.00 72.11 C ATOM 436 CD PRO A 30 -0.098 3.170 9.377 1.00 74.21 C ATOM 0 HA PRO A 30 1.635 5.648 8.393 1.00 44.31 H new ATOM 0 HB2 PRO A 30 2.925 4.086 10.381 1.00 51.23 H new ATOM 0 HB3 PRO A 30 1.549 5.114 10.728 1.00 51.23 H new ATOM 0 HG2 PRO A 30 1.612 2.152 10.190 1.00 72.11 H new ATOM 0 HG3 PRO A 30 0.675 3.036 11.379 1.00 72.11 H new ATOM 0 HD2 PRO A 30 -0.497 2.190 9.114 1.00 74.21 H new ATOM 0 HD3 PRO A 30 -0.926 3.753 9.781 1.00 74.21 H new ATOM 444 N ARG A 31 3.822 5.123 7.452 1.00 13.33 N ATOM 445 CA ARG A 31 5.040 4.850 6.670 1.00 12.54 C ATOM 446 C ARG A 31 6.169 4.306 7.573 1.00 31.23 C ATOM 447 O ARG A 31 7.270 3.997 7.111 1.00 12.23 O ATOM 448 CB ARG A 31 5.477 6.135 5.947 1.00 43.11 C ATOM 449 CG ARG A 31 6.555 5.939 4.879 1.00 73.14 C ATOM 450 CD ARG A 31 6.829 7.236 4.118 1.00 72.12 C ATOM 451 NE ARG A 31 7.626 7.019 2.911 1.00 12.23 N ATOM 452 CZ ARG A 31 8.145 7.975 2.189 1.00 60.14 C ATOM 453 NH1 ARG A 31 8.044 9.216 2.552 1.00 50.31 N ATOM 454 NH2 ARG A 31 8.781 7.679 1.106 1.00 75.14 N ATOM 0 H ARG A 31 3.671 6.110 7.660 1.00 13.33 H new ATOM 0 HA ARG A 31 4.824 4.081 5.928 1.00 12.54 H new ATOM 0 HB2 ARG A 31 4.602 6.587 5.480 1.00 43.11 H new ATOM 0 HB3 ARG A 31 5.845 6.844 6.688 1.00 43.11 H new ATOM 0 HG2 ARG A 31 7.475 5.590 5.348 1.00 73.14 H new ATOM 0 HG3 ARG A 31 6.240 5.165 4.180 1.00 73.14 H new ATOM 0 HD2 ARG A 31 5.881 7.701 3.845 1.00 72.12 H new ATOM 0 HD3 ARG A 31 7.350 7.935 4.773 1.00 72.12 H new ATOM 0 HE ARG A 31 7.787 6.057 2.614 1.00 12.23 H new ATOM 0 HH11 ARG A 31 7.553 9.457 3.413 1.00 50.31 H new ATOM 0 HH12 ARG A 31 8.455 9.951 1.976 1.00 50.31 H new ATOM 0 HH21 ARG A 31 8.875 6.704 0.820 1.00 75.14 H new ATOM 0 HH22 ARG A 31 9.190 8.420 0.536 1.00 75.14 H new ATOM 468 N SER A 32 5.870 4.188 8.865 1.00 75.22 N ATOM 469 CA SER A 32 6.805 3.626 9.853 1.00 42.43 C ATOM 470 C SER A 32 6.965 2.104 9.704 1.00 21.21 C ATOM 471 O SER A 32 7.804 1.492 10.371 1.00 75.12 O ATOM 472 CB SER A 32 6.336 3.951 11.277 1.00 72.01 C ATOM 473 OG SER A 32 6.270 5.352 11.492 1.00 5.45 O ATOM 0 H SER A 32 4.976 4.477 9.262 1.00 75.22 H new ATOM 0 HA SER A 32 7.776 4.086 9.667 1.00 42.43 H new ATOM 0 HB2 SER A 32 5.355 3.508 11.449 1.00 72.01 H new ATOM 0 HB3 SER A 32 7.019 3.502 11.998 1.00 72.01 H new ATOM 0 HG SER A 32 5.967 5.529 12.407 1.00 5.45 H new ATOM 479 N ALA A 33 6.156 1.492 8.843 1.00 71.22 N ATOM 480 CA ALA A 33 6.188 0.037 8.648 1.00 1.15 C ATOM 481 C ALA A 33 7.288 -0.376 7.654 1.00 42.21 C ATOM 482 O ALA A 33 7.703 0.413 6.804 1.00 71.31 O ATOM 483 CB ALA A 33 4.828 -0.465 8.175 1.00 55.12 C ATOM 0 H ALA A 33 5.468 1.977 8.267 1.00 71.22 H new ATOM 0 HA ALA A 33 6.420 -0.422 9.609 1.00 1.15 H new ATOM 0 HB1 ALA A 33 4.868 -1.545 8.035 1.00 55.12 H new ATOM 0 HB2 ALA A 33 4.071 -0.223 8.921 1.00 55.12 H new ATOM 0 HB3 ALA A 33 4.572 0.014 7.230 1.00 55.12 H new ATOM 489 N ALA A 34 7.752 -1.621 7.765 1.00 24.44 N ATOM 490 CA ALA A 34 8.903 -2.089 6.983 1.00 14.31 C ATOM 491 C ALA A 34 8.496 -2.572 5.581 1.00 23.02 C ATOM 492 O ALA A 34 7.430 -3.159 5.394 1.00 60.43 O ATOM 493 CB ALA A 34 9.625 -3.199 7.739 1.00 21.13 C ATOM 0 H ALA A 34 7.352 -2.324 8.386 1.00 24.44 H new ATOM 0 HA ALA A 34 9.576 -1.243 6.846 1.00 14.31 H new ATOM 0 HB1 ALA A 34 10.478 -3.542 7.154 1.00 21.13 H new ATOM 0 HB2 ALA A 34 9.973 -2.818 8.699 1.00 21.13 H new ATOM 0 HB3 ALA A 34 8.941 -4.031 7.905 1.00 21.13 H new ATOM 499 N VAL A 35 9.361 -2.322 4.593 1.00 23.13 N ATOM 500 CA VAL A 35 9.055 -2.639 3.189 1.00 32.45 C ATOM 501 C VAL A 35 10.048 -3.640 2.561 1.00 52.33 C ATOM 502 O VAL A 35 10.034 -3.854 1.347 1.00 64.44 O ATOM 503 CB VAL A 35 9.037 -1.349 2.332 1.00 22.34 C ATOM 504 CG1 VAL A 35 7.940 -0.396 2.803 1.00 24.44 C ATOM 505 CG2 VAL A 35 10.403 -0.659 2.370 1.00 55.11 C ATOM 0 H VAL A 35 10.279 -1.901 4.737 1.00 23.13 H new ATOM 0 HA VAL A 35 8.071 -3.108 3.196 1.00 32.45 H new ATOM 0 HB VAL A 35 8.821 -1.630 1.301 1.00 22.34 H new ATOM 0 HG11 VAL A 35 7.948 0.502 2.185 1.00 24.44 H new ATOM 0 HG12 VAL A 35 6.970 -0.887 2.717 1.00 24.44 H new ATOM 0 HG13 VAL A 35 8.118 -0.123 3.843 1.00 24.44 H new ATOM 0 HG21 VAL A 35 10.371 0.245 1.762 1.00 55.11 H new ATOM 0 HG22 VAL A 35 10.649 -0.396 3.399 1.00 55.11 H new ATOM 0 HG23 VAL A 35 11.163 -1.334 1.976 1.00 55.11 H new ATOM 515 N ILE A 36 10.886 -4.276 3.380 1.00 12.03 N ATOM 516 CA ILE A 36 11.931 -5.180 2.859 1.00 30.44 C ATOM 517 C ILE A 36 11.355 -6.482 2.237 1.00 12.44 C ATOM 518 O ILE A 36 11.553 -6.740 1.048 1.00 74.34 O ATOM 519 CB ILE A 36 13.016 -5.527 3.932 1.00 71.13 C ATOM 520 CG1 ILE A 36 12.471 -6.394 5.093 1.00 14.33 C ATOM 521 CG2 ILE A 36 13.646 -4.246 4.479 1.00 72.25 C ATOM 522 CD1 ILE A 36 11.451 -5.706 5.981 1.00 25.50 C ATOM 0 H ILE A 36 10.869 -4.189 4.396 1.00 12.03 H new ATOM 0 HA ILE A 36 12.414 -4.619 2.059 1.00 30.44 H new ATOM 0 HB ILE A 36 13.774 -6.125 3.427 1.00 71.13 H new ATOM 0 HG12 ILE A 36 12.019 -7.293 4.674 1.00 14.33 H new ATOM 0 HG13 ILE A 36 13.309 -6.717 5.710 1.00 14.33 H new ATOM 0 HG21 ILE A 36 14.399 -4.501 5.225 1.00 72.25 H new ATOM 0 HG22 ILE A 36 14.114 -3.694 3.664 1.00 72.25 H new ATOM 0 HG23 ILE A 36 12.874 -3.629 4.939 1.00 72.25 H new ATOM 0 HD11 ILE A 36 11.129 -6.392 6.764 1.00 25.50 H new ATOM 0 HD12 ILE A 36 11.901 -4.823 6.435 1.00 25.50 H new ATOM 0 HD13 ILE A 36 10.590 -5.408 5.383 1.00 25.50 H new ATOM 534 N ASN A 37 10.632 -7.277 3.033 1.00 5.31 N ATOM 535 CA ASN A 37 10.095 -8.580 2.593 1.00 31.22 C ATOM 536 C ASN A 37 9.416 -9.287 3.779 1.00 50.45 C ATOM 537 O ASN A 37 9.509 -8.815 4.913 1.00 15.22 O ATOM 538 CB ASN A 37 11.219 -9.469 2.020 1.00 2.24 C ATOM 539 CG ASN A 37 10.695 -10.735 1.368 1.00 24.32 C ATOM 540 OD1 ASN A 37 10.389 -10.757 0.184 1.00 73.51 O ATOM 541 ND2 ASN A 37 10.581 -11.799 2.137 1.00 65.50 N ATOM 0 H ASN A 37 10.400 -7.041 3.998 1.00 5.31 H new ATOM 0 HA ASN A 37 9.361 -8.407 1.806 1.00 31.22 H new ATOM 0 HB2 ASN A 37 11.789 -8.898 1.287 1.00 2.24 H new ATOM 0 HB3 ASN A 37 11.908 -9.737 2.821 1.00 2.24 H new ATOM 0 HD21 ASN A 37 10.229 -12.674 1.748 1.00 65.50 H new ATOM 0 HD22 ASN A 37 10.845 -11.748 3.121 1.00 65.50 H new ATOM 548 N ASP A 38 8.727 -10.402 3.527 1.00 62.33 N ATOM 549 CA ASP A 38 8.096 -11.171 4.608 1.00 24.03 C ATOM 550 C ASP A 38 9.161 -11.842 5.494 1.00 73.05 C ATOM 551 O ASP A 38 10.261 -12.161 5.030 1.00 2.42 O ATOM 552 CB ASP A 38 7.137 -12.228 4.041 1.00 64.34 C ATOM 553 CG ASP A 38 7.857 -13.371 3.340 1.00 71.12 C ATOM 554 OD1 ASP A 38 8.103 -13.272 2.119 1.00 62.21 O ATOM 555 OD2 ASP A 38 8.185 -14.376 4.013 1.00 54.25 O ATOM 0 H ASP A 38 8.591 -10.792 2.594 1.00 62.33 H new ATOM 0 HA ASP A 38 7.521 -10.476 5.220 1.00 24.03 H new ATOM 0 HB2 ASP A 38 6.530 -12.631 4.851 1.00 64.34 H new ATOM 0 HB3 ASP A 38 6.454 -11.751 3.338 1.00 64.34 H new ATOM 560 N LEU A 39 8.829 -12.061 6.763 1.00 31.22 N ATOM 561 CA LEU A 39 9.772 -12.651 7.723 1.00 30.12 C ATOM 562 C LEU A 39 9.369 -14.090 8.096 1.00 33.33 C ATOM 563 O LEU A 39 9.849 -14.640 9.088 1.00 23.44 O ATOM 564 CB LEU A 39 9.865 -11.786 8.999 1.00 42.53 C ATOM 565 CG LEU A 39 10.346 -10.331 8.807 1.00 4.43 C ATOM 566 CD1 LEU A 39 11.627 -10.282 7.970 1.00 41.52 C ATOM 567 CD2 LEU A 39 9.248 -9.459 8.192 1.00 53.31 C ATOM 0 H LEU A 39 7.914 -11.840 7.156 1.00 31.22 H new ATOM 0 HA LEU A 39 10.750 -12.683 7.242 1.00 30.12 H new ATOM 0 HB2 LEU A 39 8.881 -11.762 9.468 1.00 42.53 H new ATOM 0 HB3 LEU A 39 10.540 -12.280 9.698 1.00 42.53 H new ATOM 0 HG LEU A 39 10.575 -9.924 9.792 1.00 4.43 H new ATOM 0 HD11 LEU A 39 11.944 -9.246 7.850 1.00 41.52 H new ATOM 0 HD12 LEU A 39 12.412 -10.846 8.473 1.00 41.52 H new ATOM 0 HD13 LEU A 39 11.438 -10.719 6.990 1.00 41.52 H new ATOM 0 HD21 LEU A 39 9.618 -8.441 8.070 1.00 53.31 H new ATOM 0 HD22 LEU A 39 8.966 -9.862 7.219 1.00 53.31 H new ATOM 0 HD23 LEU A 39 8.378 -9.453 8.849 1.00 53.31 H new ATOM 579 N HIS A 40 8.504 -14.701 7.287 1.00 74.30 N ATOM 580 CA HIS A 40 8.025 -16.063 7.554 1.00 12.05 C ATOM 581 C HIS A 40 8.860 -17.120 6.805 1.00 44.11 C ATOM 582 O HIS A 40 8.677 -18.323 7.003 1.00 44.41 O ATOM 583 CB HIS A 40 6.543 -16.186 7.166 1.00 13.44 C ATOM 584 CG HIS A 40 5.913 -17.480 7.592 1.00 62.14 C ATOM 585 ND1 HIS A 40 5.606 -18.497 6.716 1.00 60.54 N ATOM 586 CD2 HIS A 40 5.533 -17.919 8.816 1.00 53.41 C ATOM 587 CE1 HIS A 40 5.069 -19.502 7.378 1.00 64.01 C ATOM 588 NE2 HIS A 40 5.011 -19.178 8.653 1.00 51.24 N ATOM 0 H HIS A 40 8.119 -14.278 6.442 1.00 74.30 H new ATOM 0 HA HIS A 40 8.137 -16.251 8.622 1.00 12.05 H new ATOM 0 HB2 HIS A 40 5.990 -15.359 7.612 1.00 13.44 H new ATOM 0 HB3 HIS A 40 6.450 -16.086 6.085 1.00 13.44 H new ATOM 0 HD2 HIS A 40 5.624 -17.379 9.747 1.00 53.41 H new ATOM 0 HE1 HIS A 40 4.733 -20.434 6.948 1.00 64.01 H new ATOM 0 HE2 HIS A 40 4.639 -19.767 9.398 1.00 51.24 H new ATOM 597 N GLY A 41 9.771 -16.663 5.948 1.00 13.55 N ATOM 598 CA GLY A 41 10.613 -17.578 5.181 1.00 11.52 C ATOM 599 C GLY A 41 11.590 -18.384 6.038 1.00 54.45 C ATOM 600 O GLY A 41 12.031 -17.933 7.096 1.00 21.54 O ATOM 0 H GLY A 41 9.944 -15.674 5.768 1.00 13.55 H new ATOM 0 HA2 GLY A 41 9.975 -18.268 4.629 1.00 11.52 H new ATOM 0 HA3 GLY A 41 11.177 -17.006 4.444 1.00 11.52 H new ATOM 604 N GLU A 42 11.924 -19.587 5.574 1.00 11.12 N ATOM 605 CA GLU A 42 12.886 -20.455 6.266 1.00 52.14 C ATOM 606 C GLU A 42 14.199 -20.536 5.461 1.00 33.41 C ATOM 607 O GLU A 42 14.327 -19.885 4.422 1.00 44.54 O ATOM 608 CB GLU A 42 12.267 -21.854 6.452 1.00 51.14 C ATOM 609 CG GLU A 42 13.014 -22.746 7.440 1.00 24.53 C ATOM 610 CD GLU A 42 12.346 -24.095 7.644 1.00 53.13 C ATOM 611 OE1 GLU A 42 11.404 -24.177 8.461 1.00 33.32 O ATOM 612 OE2 GLU A 42 12.758 -25.079 6.996 1.00 42.41 O ATOM 0 H GLU A 42 11.542 -19.988 4.717 1.00 11.12 H new ATOM 0 HA GLU A 42 13.117 -20.040 7.247 1.00 52.14 H new ATOM 0 HB2 GLU A 42 11.237 -21.741 6.790 1.00 51.14 H new ATOM 0 HB3 GLU A 42 12.231 -22.354 5.484 1.00 51.14 H new ATOM 0 HG2 GLU A 42 14.032 -22.901 7.083 1.00 24.53 H new ATOM 0 HG3 GLU A 42 13.087 -22.234 8.400 1.00 24.53 H new ATOM 619 N GLY A 43 15.173 -21.319 5.946 1.00 50.34 N ATOM 620 CA GLY A 43 16.432 -21.517 5.221 1.00 20.14 C ATOM 621 C GLY A 43 16.244 -21.763 3.720 1.00 61.23 C ATOM 622 O GLY A 43 16.747 -20.993 2.902 1.00 62.00 O ATOM 0 H GLY A 43 15.112 -21.822 6.831 1.00 50.34 H new ATOM 0 HA2 GLY A 43 17.064 -20.640 5.360 1.00 20.14 H new ATOM 0 HA3 GLY A 43 16.963 -22.364 5.656 1.00 20.14 H new ATOM 626 N PRO A 44 15.544 -22.851 3.324 1.00 63.20 N ATOM 627 CA PRO A 44 15.150 -23.093 1.934 1.00 12.10 C ATOM 628 C PRO A 44 13.679 -22.698 1.640 1.00 32.23 C ATOM 629 O PRO A 44 12.765 -23.518 1.774 1.00 24.21 O ATOM 630 CB PRO A 44 15.347 -24.608 1.826 1.00 63.04 C ATOM 631 CG PRO A 44 15.059 -25.144 3.205 1.00 33.54 C ATOM 632 CD PRO A 44 15.132 -23.976 4.176 1.00 31.01 C ATOM 0 HA PRO A 44 15.722 -22.502 1.219 1.00 12.10 H new ATOM 0 HB2 PRO A 44 14.673 -25.041 1.087 1.00 63.04 H new ATOM 0 HB3 PRO A 44 16.362 -24.852 1.513 1.00 63.04 H new ATOM 0 HG2 PRO A 44 14.073 -25.608 3.237 1.00 33.54 H new ATOM 0 HG3 PRO A 44 15.782 -25.913 3.476 1.00 33.54 H new ATOM 0 HD2 PRO A 44 14.170 -23.788 4.652 1.00 31.01 H new ATOM 0 HD3 PRO A 44 15.852 -24.161 4.974 1.00 31.01 H new ATOM 640 N PRO A 45 13.423 -21.426 1.259 1.00 73.44 N ATOM 641 CA PRO A 45 12.072 -20.923 0.980 1.00 24.14 C ATOM 642 C PRO A 45 11.728 -20.878 -0.525 1.00 33.50 C ATOM 643 O PRO A 45 12.620 -20.929 -1.377 1.00 43.11 O ATOM 644 CB PRO A 45 12.177 -19.507 1.545 1.00 62.42 C ATOM 645 CG PRO A 45 13.579 -19.079 1.216 1.00 41.31 C ATOM 646 CD PRO A 45 14.413 -20.345 1.102 1.00 23.43 C ATOM 0 HA PRO A 45 11.288 -21.550 1.404 1.00 24.14 H new ATOM 0 HB2 PRO A 45 11.442 -18.842 1.092 1.00 62.42 H new ATOM 0 HB3 PRO A 45 11.999 -19.494 2.620 1.00 62.42 H new ATOM 0 HG2 PRO A 45 13.602 -18.516 0.283 1.00 41.31 H new ATOM 0 HG3 PRO A 45 13.975 -18.425 1.992 1.00 41.31 H new ATOM 0 HD2 PRO A 45 14.923 -20.404 0.140 1.00 23.43 H new ATOM 0 HD3 PRO A 45 15.182 -20.390 1.873 1.00 23.43 H new ATOM 654 N PRO A 46 10.425 -20.777 -0.874 1.00 74.13 N ATOM 655 CA PRO A 46 9.990 -20.606 -2.276 1.00 33.43 C ATOM 656 C PRO A 46 10.358 -19.215 -2.837 1.00 53.41 C ATOM 657 O PRO A 46 9.864 -18.193 -2.360 1.00 32.20 O ATOM 658 CB PRO A 46 8.464 -20.783 -2.198 1.00 51.03 C ATOM 659 CG PRO A 46 8.108 -20.414 -0.795 1.00 34.21 C ATOM 660 CD PRO A 46 9.277 -20.844 0.055 1.00 10.45 C ATOM 0 HA PRO A 46 10.475 -21.314 -2.948 1.00 33.43 H new ATOM 0 HB2 PRO A 46 7.954 -20.142 -2.917 1.00 51.03 H new ATOM 0 HB3 PRO A 46 8.173 -21.809 -2.423 1.00 51.03 H new ATOM 0 HG2 PRO A 46 7.934 -19.342 -0.705 1.00 34.21 H new ATOM 0 HG3 PRO A 46 7.192 -20.913 -0.480 1.00 34.21 H new ATOM 0 HD2 PRO A 46 9.415 -20.183 0.911 1.00 10.45 H new ATOM 0 HD3 PRO A 46 9.138 -21.851 0.449 1.00 10.45 H new ATOM 668 N PRO A 47 11.220 -19.152 -3.874 1.00 73.03 N ATOM 669 CA PRO A 47 11.724 -17.874 -4.417 1.00 45.24 C ATOM 670 C PRO A 47 10.720 -17.128 -5.319 1.00 63.03 C ATOM 671 O PRO A 47 11.112 -16.265 -6.105 1.00 35.04 O ATOM 672 CB PRO A 47 12.950 -18.321 -5.219 1.00 32.44 C ATOM 673 CG PRO A 47 12.605 -19.693 -5.693 1.00 12.11 C ATOM 674 CD PRO A 47 11.786 -20.318 -4.593 1.00 41.43 C ATOM 0 HA PRO A 47 11.929 -17.154 -3.625 1.00 45.24 H new ATOM 0 HB2 PRO A 47 13.144 -17.649 -6.055 1.00 32.44 H new ATOM 0 HB3 PRO A 47 13.848 -18.328 -4.601 1.00 32.44 H new ATOM 0 HG2 PRO A 47 12.041 -19.654 -6.625 1.00 12.11 H new ATOM 0 HG3 PRO A 47 13.505 -20.276 -5.889 1.00 12.11 H new ATOM 0 HD2 PRO A 47 11.002 -20.961 -4.993 1.00 41.43 H new ATOM 0 HD3 PRO A 47 12.400 -20.934 -3.936 1.00 41.43 H new ATOM 682 N VAL A 48 9.429 -17.440 -5.199 1.00 15.34 N ATOM 683 CA VAL A 48 8.400 -16.776 -6.012 1.00 65.33 C ATOM 684 C VAL A 48 7.209 -16.289 -5.158 1.00 3.21 C ATOM 685 O VAL A 48 6.324 -17.065 -4.783 1.00 64.43 O ATOM 686 CB VAL A 48 7.886 -17.699 -7.154 1.00 74.13 C ATOM 687 CG1 VAL A 48 8.959 -17.889 -8.223 1.00 4.13 C ATOM 688 CG2 VAL A 48 7.437 -19.051 -6.605 1.00 5.33 C ATOM 0 H VAL A 48 9.069 -18.142 -4.553 1.00 15.34 H new ATOM 0 HA VAL A 48 8.880 -15.904 -6.457 1.00 65.33 H new ATOM 0 HB VAL A 48 7.025 -17.213 -7.612 1.00 74.13 H new ATOM 0 HG11 VAL A 48 8.577 -18.538 -9.011 1.00 4.13 H new ATOM 0 HG12 VAL A 48 9.225 -16.921 -8.647 1.00 4.13 H new ATOM 0 HG13 VAL A 48 9.842 -18.344 -7.775 1.00 4.13 H new ATOM 0 HG21 VAL A 48 7.082 -19.677 -7.424 1.00 5.33 H new ATOM 0 HG22 VAL A 48 8.277 -19.540 -6.112 1.00 5.33 H new ATOM 0 HG23 VAL A 48 6.631 -18.902 -5.887 1.00 5.33 H new ATOM 698 N PRO A 49 7.181 -14.987 -4.821 1.00 50.51 N ATOM 699 CA PRO A 49 6.066 -14.374 -4.092 1.00 44.23 C ATOM 700 C PRO A 49 5.008 -13.750 -5.031 1.00 61.15 C ATOM 701 O PRO A 49 5.285 -13.498 -6.205 1.00 20.00 O ATOM 702 CB PRO A 49 6.787 -13.284 -3.293 1.00 45.44 C ATOM 703 CG PRO A 49 7.892 -12.826 -4.196 1.00 70.41 C ATOM 704 CD PRO A 49 8.251 -14.003 -5.086 1.00 2.23 C ATOM 0 HA PRO A 49 5.504 -15.091 -3.493 1.00 44.23 H new ATOM 0 HB2 PRO A 49 6.114 -12.464 -3.043 1.00 45.44 H new ATOM 0 HB3 PRO A 49 7.178 -13.674 -2.353 1.00 45.44 H new ATOM 0 HG2 PRO A 49 7.573 -11.973 -4.794 1.00 70.41 H new ATOM 0 HG3 PRO A 49 8.756 -12.503 -3.616 1.00 70.41 H new ATOM 0 HD2 PRO A 49 8.278 -13.716 -6.137 1.00 2.23 H new ATOM 0 HD3 PRO A 49 9.234 -14.405 -4.840 1.00 2.23 H new ATOM 712 N PRO A 50 3.774 -13.490 -4.535 1.00 43.41 N ATOM 713 CA PRO A 50 2.736 -12.786 -5.325 1.00 10.30 C ATOM 714 C PRO A 50 3.182 -11.364 -5.710 1.00 21.51 C ATOM 715 O PRO A 50 2.723 -10.789 -6.702 1.00 51.40 O ATOM 716 CB PRO A 50 1.524 -12.746 -4.373 1.00 52.31 C ATOM 717 CG PRO A 50 2.098 -12.951 -3.008 1.00 2.01 C ATOM 718 CD PRO A 50 3.287 -13.855 -3.192 1.00 23.55 C ATOM 0 HA PRO A 50 2.522 -13.285 -6.270 1.00 10.30 H new ATOM 0 HB2 PRO A 50 0.999 -11.793 -4.442 1.00 52.31 H new ATOM 0 HB3 PRO A 50 0.803 -13.525 -4.619 1.00 52.31 H new ATOM 0 HG2 PRO A 50 2.395 -12.001 -2.562 1.00 2.01 H new ATOM 0 HG3 PRO A 50 1.364 -13.402 -2.339 1.00 2.01 H new ATOM 0 HD2 PRO A 50 4.045 -13.686 -2.428 1.00 23.55 H new ATOM 0 HD3 PRO A 50 3.007 -14.907 -3.136 1.00 23.55 H new ATOM 726 N ALA A 51 4.082 -10.814 -4.900 1.00 34.41 N ATOM 727 CA ALA A 51 4.692 -9.507 -5.142 1.00 74.13 C ATOM 728 C ALA A 51 5.945 -9.356 -4.271 1.00 71.42 C ATOM 729 O ALA A 51 5.996 -9.891 -3.162 1.00 4.01 O ATOM 730 CB ALA A 51 3.696 -8.390 -4.848 1.00 20.40 C ATOM 0 H ALA A 51 4.413 -11.267 -4.048 1.00 34.41 H new ATOM 0 HA ALA A 51 4.979 -9.436 -6.191 1.00 74.13 H new ATOM 0 HB1 ALA A 51 4.167 -7.425 -5.033 1.00 20.40 H new ATOM 0 HB2 ALA A 51 2.825 -8.499 -5.495 1.00 20.40 H new ATOM 0 HB3 ALA A 51 3.383 -8.447 -3.805 1.00 20.40 H new ATOM 736 N GLN A 52 6.953 -8.640 -4.763 1.00 52.42 N ATOM 737 CA GLN A 52 8.194 -8.440 -4.000 1.00 64.14 C ATOM 738 C GLN A 52 7.972 -7.429 -2.861 1.00 15.04 C ATOM 739 O GLN A 52 8.529 -6.329 -2.861 1.00 43.04 O ATOM 740 CB GLN A 52 9.323 -7.959 -4.931 1.00 20.53 C ATOM 741 CG GLN A 52 10.706 -7.944 -4.278 1.00 0.24 C ATOM 742 CD GLN A 52 11.273 -9.338 -4.044 1.00 20.02 C ATOM 743 OE1 GLN A 52 10.542 -10.308 -3.882 1.00 55.14 O ATOM 744 NE2 GLN A 52 12.585 -9.444 -4.012 1.00 43.11 N ATOM 0 H GLN A 52 6.941 -8.190 -5.678 1.00 52.42 H new ATOM 0 HA GLN A 52 8.486 -9.394 -3.561 1.00 64.14 H new ATOM 0 HB2 GLN A 52 9.355 -8.604 -5.809 1.00 20.53 H new ATOM 0 HB3 GLN A 52 9.087 -6.954 -5.281 1.00 20.53 H new ATOM 0 HG2 GLN A 52 11.393 -7.380 -4.909 1.00 0.24 H new ATOM 0 HG3 GLN A 52 10.645 -7.419 -3.325 1.00 0.24 H new ATOM 0 HE21 GLN A 52 13.167 -8.618 -4.150 1.00 43.11 H new ATOM 0 HE22 GLN A 52 13.019 -10.352 -3.849 1.00 43.11 H new ATOM 753 N HIS A 53 7.121 -7.798 -1.904 1.00 72.22 N ATOM 754 CA HIS A 53 6.765 -6.918 -0.788 1.00 1.13 C ATOM 755 C HIS A 53 6.399 -7.733 0.468 1.00 14.21 C ATOM 756 O HIS A 53 5.902 -8.855 0.373 1.00 75.55 O ATOM 757 CB HIS A 53 5.580 -6.008 -1.171 1.00 22.35 C ATOM 758 CG HIS A 53 5.870 -5.041 -2.286 1.00 13.40 C ATOM 759 ND1 HIS A 53 5.649 -5.334 -3.613 1.00 52.22 N ATOM 760 CD2 HIS A 53 6.364 -3.776 -2.265 1.00 41.21 C ATOM 761 CE1 HIS A 53 5.993 -4.301 -4.355 1.00 32.15 C ATOM 762 NE2 HIS A 53 6.428 -3.343 -3.565 1.00 65.10 N ATOM 0 H HIS A 53 6.661 -8.708 -1.879 1.00 72.22 H new ATOM 0 HA HIS A 53 7.636 -6.302 -0.565 1.00 1.13 H new ATOM 0 HB2 HIS A 53 4.736 -6.634 -1.461 1.00 22.35 H new ATOM 0 HB3 HIS A 53 5.271 -5.445 -0.290 1.00 22.35 H new ATOM 0 HD2 HIS A 53 6.653 -3.215 -1.388 1.00 41.21 H new ATOM 0 HE1 HIS A 53 5.929 -4.249 -5.432 1.00 32.15 H new ATOM 0 HE2 HIS A 53 6.759 -2.428 -3.870 1.00 65.10 H new ATOM 771 N PRO A 54 6.644 -7.166 1.667 1.00 14.21 N ATOM 772 CA PRO A 54 6.245 -7.778 2.951 1.00 71.31 C ATOM 773 C PRO A 54 4.720 -7.881 3.119 1.00 42.53 C ATOM 774 O PRO A 54 4.225 -8.716 3.876 1.00 41.35 O ATOM 775 CB PRO A 54 6.844 -6.836 4.008 1.00 12.22 C ATOM 776 CG PRO A 54 7.028 -5.540 3.300 1.00 35.32 C ATOM 777 CD PRO A 54 7.355 -5.889 1.874 1.00 31.33 C ATOM 0 HA PRO A 54 6.600 -8.806 3.028 1.00 71.31 H new ATOM 0 HB2 PRO A 54 6.179 -6.728 4.865 1.00 12.22 H new ATOM 0 HB3 PRO A 54 7.792 -7.218 4.387 1.00 12.22 H new ATOM 0 HG2 PRO A 54 6.124 -4.933 3.356 1.00 35.32 H new ATOM 0 HG3 PRO A 54 7.831 -4.958 3.753 1.00 35.32 H new ATOM 0 HD2 PRO A 54 7.011 -5.120 1.182 1.00 31.33 H new ATOM 0 HD3 PRO A 54 8.429 -5.997 1.722 1.00 31.33 H new ATOM 785 N ASN A 55 3.988 -7.016 2.407 1.00 21.21 N ATOM 786 CA ASN A 55 2.543 -6.833 2.617 1.00 55.40 C ATOM 787 C ASN A 55 2.219 -6.460 4.081 1.00 51.14 C ATOM 788 O ASN A 55 1.544 -7.203 4.793 1.00 24.01 O ATOM 789 CB ASN A 55 1.750 -8.083 2.197 1.00 64.44 C ATOM 790 CG ASN A 55 1.736 -8.291 0.691 1.00 11.14 C ATOM 791 OD1 ASN A 55 2.616 -8.932 0.127 1.00 44.13 O ATOM 792 ND2 ASN A 55 0.727 -7.760 0.025 1.00 13.13 N ATOM 0 H ASN A 55 4.376 -6.425 1.672 1.00 21.21 H new ATOM 0 HA ASN A 55 2.236 -6.002 1.982 1.00 55.40 H new ATOM 0 HB2 ASN A 55 2.183 -8.961 2.677 1.00 64.44 H new ATOM 0 HB3 ASN A 55 0.725 -7.996 2.557 1.00 64.44 H new ATOM 0 HD21 ASN A 55 0.665 -7.878 -0.986 1.00 13.13 H new ATOM 0 HD22 ASN A 55 0.010 -7.232 0.522 1.00 13.13 H new ATOM 799 N PRO A 56 2.716 -5.288 4.547 1.00 53.54 N ATOM 800 CA PRO A 56 2.394 -4.762 5.889 1.00 42.23 C ATOM 801 C PRO A 56 0.894 -4.459 6.036 1.00 62.12 C ATOM 802 O PRO A 56 0.377 -4.305 7.141 1.00 41.21 O ATOM 803 CB PRO A 56 3.231 -3.475 5.990 1.00 22.45 C ATOM 804 CG PRO A 56 3.504 -3.086 4.576 1.00 55.10 C ATOM 805 CD PRO A 56 3.612 -4.377 3.810 1.00 45.24 C ATOM 0 HA PRO A 56 2.620 -5.478 6.679 1.00 42.23 H new ATOM 0 HB2 PRO A 56 2.689 -2.691 6.518 1.00 22.45 H new ATOM 0 HB3 PRO A 56 4.157 -3.647 6.539 1.00 22.45 H new ATOM 0 HG2 PRO A 56 2.703 -2.462 4.180 1.00 55.10 H new ATOM 0 HG3 PRO A 56 4.425 -2.508 4.500 1.00 55.10 H new ATOM 0 HD2 PRO A 56 3.298 -4.256 2.773 1.00 45.24 H new ATOM 0 HD3 PRO A 56 4.636 -4.749 3.792 1.00 45.24 H new ATOM 813 N CYS A 57 0.212 -4.371 4.897 1.00 30.15 N ATOM 814 CA CYS A 57 -1.223 -4.087 4.857 1.00 54.12 C ATOM 815 C CYS A 57 -2.021 -5.392 4.976 1.00 24.21 C ATOM 816 O CYS A 57 -1.576 -6.431 4.491 1.00 21.35 O ATOM 817 CB CYS A 57 -1.579 -3.391 3.533 1.00 11.13 C ATOM 818 SG CYS A 57 -0.348 -2.155 2.985 1.00 1.20 S ATOM 0 H CYS A 57 0.636 -4.494 3.977 1.00 30.15 H new ATOM 0 HA CYS A 57 -1.476 -3.433 5.692 1.00 54.12 H new ATOM 0 HB2 CYS A 57 -1.690 -4.147 2.756 1.00 11.13 H new ATOM 0 HB3 CYS A 57 -2.547 -2.901 3.641 1.00 11.13 H new ATOM 823 N PRO A 58 -3.209 -5.358 5.627 1.00 11.33 N ATOM 824 CA PRO A 58 -4.051 -6.552 5.829 1.00 31.11 C ATOM 825 C PRO A 58 -4.101 -7.490 4.602 1.00 4.51 C ATOM 826 O PRO A 58 -4.323 -7.037 3.475 1.00 52.04 O ATOM 827 CB PRO A 58 -5.428 -5.940 6.101 1.00 12.43 C ATOM 828 CG PRO A 58 -5.127 -4.661 6.808 1.00 23.31 C ATOM 829 CD PRO A 58 -3.826 -4.153 6.225 1.00 63.51 C ATOM 0 HA PRO A 58 -3.669 -7.189 6.626 1.00 31.11 H new ATOM 0 HB2 PRO A 58 -5.975 -5.764 5.175 1.00 12.43 H new ATOM 0 HB3 PRO A 58 -6.043 -6.599 6.714 1.00 12.43 H new ATOM 0 HG2 PRO A 58 -5.928 -3.937 6.661 1.00 23.31 H new ATOM 0 HG3 PRO A 58 -5.036 -4.822 7.882 1.00 23.31 H new ATOM 0 HD2 PRO A 58 -3.999 -3.379 5.477 1.00 63.51 H new ATOM 0 HD3 PRO A 58 -3.187 -3.717 6.993 1.00 63.51 H new ATOM 837 N PRO A 59 -3.898 -8.814 4.811 1.00 11.13 N ATOM 838 CA PRO A 59 -3.855 -9.812 3.722 1.00 53.53 C ATOM 839 C PRO A 59 -4.927 -9.592 2.639 1.00 14.41 C ATOM 840 O PRO A 59 -6.119 -9.457 2.938 1.00 1.44 O ATOM 841 CB PRO A 59 -4.093 -11.128 4.466 1.00 32.42 C ATOM 842 CG PRO A 59 -3.476 -10.906 5.806 1.00 54.33 C ATOM 843 CD PRO A 59 -3.689 -9.446 6.133 1.00 42.53 C ATOM 0 HA PRO A 59 -2.917 -9.768 3.169 1.00 53.53 H new ATOM 0 HB2 PRO A 59 -5.156 -11.352 4.549 1.00 32.42 H new ATOM 0 HB3 PRO A 59 -3.630 -11.968 3.948 1.00 32.42 H new ATOM 0 HG2 PRO A 59 -3.939 -11.545 6.558 1.00 54.33 H new ATOM 0 HG3 PRO A 59 -2.414 -11.150 5.791 1.00 54.33 H new ATOM 0 HD2 PRO A 59 -4.551 -9.304 6.785 1.00 42.53 H new ATOM 0 HD3 PRO A 59 -2.827 -9.021 6.647 1.00 42.53 H new ATOM 851 N GLY A 60 -4.495 -9.570 1.382 1.00 4.11 N ATOM 852 CA GLY A 60 -5.386 -9.230 0.281 1.00 22.10 C ATOM 853 C GLY A 60 -5.054 -7.874 -0.331 1.00 20.45 C ATOM 854 O GLY A 60 -5.323 -7.632 -1.508 1.00 3.15 O ATOM 0 H GLY A 60 -3.537 -9.783 1.102 1.00 4.11 H new ATOM 0 HA2 GLY A 60 -5.320 -10.000 -0.488 1.00 22.10 H new ATOM 0 HA3 GLY A 60 -6.416 -9.223 0.638 1.00 22.10 H new ATOM 858 N TYR A 61 -4.470 -6.984 0.472 1.00 42.40 N ATOM 859 CA TYR A 61 -4.034 -5.667 -0.009 1.00 60.34 C ATOM 860 C TYR A 61 -2.525 -5.647 -0.298 1.00 43.23 C ATOM 861 O TYR A 61 -1.720 -6.089 0.523 1.00 62.44 O ATOM 862 CB TYR A 61 -4.361 -4.578 1.022 1.00 2.03 C ATOM 863 CG TYR A 61 -5.847 -4.342 1.230 1.00 50.21 C ATOM 864 CD1 TYR A 61 -6.546 -3.443 0.432 1.00 11.10 C ATOM 865 CD2 TYR A 61 -6.549 -5.015 2.226 1.00 11.31 C ATOM 866 CE1 TYR A 61 -7.898 -3.224 0.618 1.00 54.43 C ATOM 867 CE2 TYR A 61 -7.899 -4.801 2.415 1.00 63.41 C ATOM 868 CZ TYR A 61 -8.568 -3.905 1.609 1.00 25.32 C ATOM 869 OH TYR A 61 -9.914 -3.692 1.799 1.00 12.02 O ATOM 0 H TYR A 61 -4.286 -7.149 1.462 1.00 42.40 H new ATOM 0 HA TYR A 61 -4.573 -5.468 -0.935 1.00 60.34 H new ATOM 0 HB2 TYR A 61 -3.911 -4.851 1.977 1.00 2.03 H new ATOM 0 HB3 TYR A 61 -3.897 -3.644 0.706 1.00 2.03 H new ATOM 0 HD1 TYR A 61 -6.024 -2.907 -0.346 1.00 11.10 H new ATOM 0 HD2 TYR A 61 -6.028 -5.716 2.861 1.00 11.31 H new ATOM 0 HE1 TYR A 61 -8.426 -2.522 -0.011 1.00 54.43 H new ATOM 0 HE2 TYR A 61 -8.429 -5.333 3.191 1.00 63.41 H new ATOM 0 HH TYR A 61 -10.233 -4.252 2.537 1.00 12.02 H new ATOM 879 N GLU A 62 -2.148 -5.119 -1.458 1.00 32.32 N ATOM 880 CA GLU A 62 -0.737 -4.961 -1.817 1.00 3.22 C ATOM 881 C GLU A 62 -0.305 -3.491 -1.672 1.00 23.14 C ATOM 882 O GLU A 62 -1.117 -2.575 -1.844 1.00 22.13 O ATOM 883 CB GLU A 62 -0.481 -5.442 -3.256 1.00 33.11 C ATOM 884 CG GLU A 62 -1.084 -4.546 -4.336 1.00 43.23 C ATOM 885 CD GLU A 62 -0.705 -4.978 -5.745 1.00 23.54 C ATOM 886 OE1 GLU A 62 0.504 -5.148 -6.020 1.00 73.21 O ATOM 887 OE2 GLU A 62 -1.610 -5.125 -6.597 1.00 74.42 O ATOM 0 H GLU A 62 -2.800 -4.791 -2.170 1.00 32.32 H new ATOM 0 HA GLU A 62 -0.146 -5.573 -1.135 1.00 3.22 H new ATOM 0 HB2 GLU A 62 0.595 -5.511 -3.417 1.00 33.11 H new ATOM 0 HB3 GLU A 62 -0.886 -6.448 -3.368 1.00 33.11 H new ATOM 0 HG2 GLU A 62 -2.170 -4.551 -4.240 1.00 43.23 H new ATOM 0 HG3 GLU A 62 -0.754 -3.520 -4.175 1.00 43.23 H new ATOM 894 N PRO A 63 0.969 -3.245 -1.314 1.00 51.34 N ATOM 895 CA PRO A 63 1.522 -1.882 -1.272 1.00 4.14 C ATOM 896 C PRO A 63 1.676 -1.280 -2.680 1.00 1.52 C ATOM 897 O PRO A 63 2.322 -1.869 -3.550 1.00 72.33 O ATOM 898 CB PRO A 63 2.899 -2.069 -0.599 1.00 71.51 C ATOM 899 CG PRO A 63 2.879 -3.450 -0.022 1.00 73.24 C ATOM 900 CD PRO A 63 1.961 -4.248 -0.901 1.00 74.13 C ATOM 0 HA PRO A 63 0.872 -1.190 -0.737 1.00 4.14 H new ATOM 0 HB2 PRO A 63 3.707 -1.958 -1.322 1.00 71.51 H new ATOM 0 HB3 PRO A 63 3.061 -1.322 0.178 1.00 71.51 H new ATOM 0 HG2 PRO A 63 3.880 -3.882 -0.007 1.00 73.24 H new ATOM 0 HG3 PRO A 63 2.522 -3.438 1.008 1.00 73.24 H new ATOM 0 HD2 PRO A 63 2.486 -4.676 -1.755 1.00 74.13 H new ATOM 0 HD3 PRO A 63 1.501 -5.076 -0.362 1.00 74.13 H new ATOM 908 N ASP A 64 1.078 -0.111 -2.899 1.00 32.10 N ATOM 909 CA ASP A 64 1.137 0.553 -4.205 1.00 74.03 C ATOM 910 C ASP A 64 2.441 1.348 -4.365 1.00 71.40 C ATOM 911 O ASP A 64 2.687 2.315 -3.640 1.00 4.24 O ATOM 912 CB ASP A 64 -0.078 1.479 -4.382 1.00 32.12 C ATOM 913 CG ASP A 64 -0.112 2.156 -5.746 1.00 24.31 C ATOM 914 OD1 ASP A 64 -0.224 1.441 -6.768 1.00 34.53 O ATOM 915 OD2 ASP A 64 -0.045 3.405 -5.809 1.00 25.45 O ATOM 0 H ASP A 64 0.547 0.398 -2.192 1.00 32.10 H new ATOM 0 HA ASP A 64 1.115 -0.215 -4.978 1.00 74.03 H new ATOM 0 HB2 ASP A 64 -0.992 0.901 -4.246 1.00 32.12 H new ATOM 0 HB3 ASP A 64 -0.064 2.242 -3.603 1.00 32.12 H new ATOM 920 N ASP A 65 3.284 0.930 -5.308 1.00 34.41 N ATOM 921 CA ASP A 65 4.536 1.636 -5.581 1.00 11.12 C ATOM 922 C ASP A 65 4.281 2.830 -6.513 1.00 31.53 C ATOM 923 O ASP A 65 3.948 2.655 -7.689 1.00 74.42 O ATOM 924 CB ASP A 65 5.564 0.691 -6.222 1.00 5.43 C ATOM 925 CG ASP A 65 5.737 -0.612 -5.458 1.00 14.24 C ATOM 926 OD1 ASP A 65 6.213 -0.575 -4.304 1.00 1.24 O ATOM 927 OD2 ASP A 65 5.416 -1.684 -6.021 1.00 1.15 O ATOM 0 H ASP A 65 3.125 0.110 -5.894 1.00 34.41 H new ATOM 0 HA ASP A 65 4.935 1.998 -4.634 1.00 11.12 H new ATOM 0 HB2 ASP A 65 5.255 0.468 -7.243 1.00 5.43 H new ATOM 0 HB3 ASP A 65 6.526 1.199 -6.284 1.00 5.43 H new ATOM 932 N GLN A 66 4.420 4.042 -5.986 1.00 44.05 N ATOM 933 CA GLN A 66 4.224 5.250 -6.789 1.00 35.55 C ATOM 934 C GLN A 66 5.569 5.858 -7.224 1.00 32.53 C ATOM 935 O GLN A 66 6.241 6.556 -6.463 1.00 13.33 O ATOM 936 CB GLN A 66 3.372 6.277 -6.020 1.00 43.25 C ATOM 937 CG GLN A 66 3.939 6.686 -4.662 1.00 32.45 C ATOM 938 CD GLN A 66 3.121 7.765 -3.965 1.00 13.52 C ATOM 939 OE1 GLN A 66 3.076 7.833 -2.742 1.00 52.21 O ATOM 940 NE2 GLN A 66 2.475 8.626 -4.733 1.00 65.24 N ATOM 0 H GLN A 66 4.666 4.217 -5.012 1.00 44.05 H new ATOM 0 HA GLN A 66 3.686 4.970 -7.695 1.00 35.55 H new ATOM 0 HB2 GLN A 66 3.260 7.170 -6.636 1.00 43.25 H new ATOM 0 HB3 GLN A 66 2.374 5.864 -5.873 1.00 43.25 H new ATOM 0 HG2 GLN A 66 3.991 5.808 -4.019 1.00 32.45 H new ATOM 0 HG3 GLN A 66 4.960 7.044 -4.796 1.00 32.45 H new ATOM 0 HE21 GLN A 66 2.531 8.545 -5.748 1.00 65.24 H new ATOM 0 HE22 GLN A 66 1.921 9.371 -4.310 1.00 65.24 H new ATOM 949 N ASP A 67 5.960 5.567 -8.460 1.00 12.21 N ATOM 950 CA ASP A 67 7.193 6.110 -9.037 1.00 54.52 C ATOM 951 C ASP A 67 6.908 7.413 -9.797 1.00 72.10 C ATOM 952 O ASP A 67 7.817 8.057 -10.320 1.00 14.54 O ATOM 953 CB ASP A 67 7.824 5.073 -9.969 1.00 55.21 C ATOM 954 CG ASP A 67 8.096 3.763 -9.252 1.00 32.40 C ATOM 955 OD1 ASP A 67 9.139 3.658 -8.572 1.00 63.44 O ATOM 956 OD2 ASP A 67 7.265 2.836 -9.353 1.00 72.41 O ATOM 0 H ASP A 67 5.440 4.954 -9.088 1.00 12.21 H new ATOM 0 HA ASP A 67 7.891 6.336 -8.231 1.00 54.52 H new ATOM 0 HB2 ASP A 67 7.161 4.893 -10.815 1.00 55.21 H new ATOM 0 HB3 ASP A 67 8.757 5.467 -10.373 1.00 55.21 H new ATOM 961 N SER A 68 5.627 7.779 -9.845 1.00 14.11 N ATOM 962 CA SER A 68 5.169 9.016 -10.492 1.00 11.51 C ATOM 963 C SER A 68 5.991 10.241 -10.067 1.00 42.43 C ATOM 964 O SER A 68 6.561 10.940 -10.906 1.00 13.21 O ATOM 965 CB SER A 68 3.689 9.257 -10.169 1.00 60.33 C ATOM 966 OG SER A 68 3.259 10.528 -10.623 1.00 11.55 O ATOM 0 H SER A 68 4.873 7.227 -9.436 1.00 14.11 H new ATOM 0 HA SER A 68 5.305 8.885 -11.566 1.00 11.51 H new ATOM 0 HB2 SER A 68 3.083 8.479 -10.634 1.00 60.33 H new ATOM 0 HB3 SER A 68 3.533 9.182 -9.093 1.00 60.33 H new ATOM 0 HG SER A 68 2.555 10.414 -11.295 1.00 11.55 H new ATOM 972 N CYS A 69 6.056 10.505 -8.765 1.00 45.53 N ATOM 973 CA CYS A 69 6.784 11.679 -8.260 1.00 63.23 C ATOM 974 C CYS A 69 7.643 11.332 -7.034 1.00 52.11 C ATOM 975 O CYS A 69 7.127 11.167 -5.927 1.00 5.01 O ATOM 976 CB CYS A 69 5.798 12.798 -7.904 1.00 71.10 C ATOM 977 SG CYS A 69 6.578 14.429 -7.659 1.00 2.01 S ATOM 0 H CYS A 69 5.620 9.932 -8.042 1.00 45.53 H new ATOM 0 HA CYS A 69 7.452 12.018 -9.052 1.00 63.23 H new ATOM 0 HB2 CYS A 69 5.055 12.878 -8.697 1.00 71.10 H new ATOM 0 HB3 CYS A 69 5.265 12.522 -6.994 1.00 71.10 H new ATOM 982 N VAL A 70 8.951 11.209 -7.242 1.00 2.30 N ATOM 983 CA VAL A 70 9.899 10.933 -6.149 1.00 52.51 C ATOM 984 C VAL A 70 11.073 11.928 -6.163 1.00 30.45 C ATOM 985 O VAL A 70 11.177 12.766 -7.064 1.00 42.43 O ATOM 986 CB VAL A 70 10.455 9.486 -6.231 1.00 33.11 C ATOM 987 CG1 VAL A 70 9.332 8.464 -6.061 1.00 74.11 C ATOM 988 CG2 VAL A 70 11.203 9.268 -7.546 1.00 63.11 C ATOM 0 H VAL A 70 9.387 11.295 -8.160 1.00 2.30 H new ATOM 0 HA VAL A 70 9.346 11.047 -5.217 1.00 52.51 H new ATOM 0 HB VAL A 70 11.163 9.345 -5.414 1.00 33.11 H new ATOM 0 HG11 VAL A 70 9.744 7.457 -6.122 1.00 74.11 H new ATOM 0 HG12 VAL A 70 8.857 8.604 -5.090 1.00 74.11 H new ATOM 0 HG13 VAL A 70 8.592 8.602 -6.850 1.00 74.11 H new ATOM 0 HG21 VAL A 70 11.584 8.248 -7.583 1.00 63.11 H new ATOM 0 HG22 VAL A 70 10.524 9.432 -8.383 1.00 63.11 H new ATOM 0 HG23 VAL A 70 12.035 9.969 -7.612 1.00 63.11 H new ATOM 998 N ASP A 71 11.948 11.830 -5.158 1.00 2.33 N ATOM 999 CA ASP A 71 13.121 12.713 -5.050 1.00 53.15 C ATOM 1000 C ASP A 71 14.250 12.284 -6.013 1.00 73.04 C ATOM 1001 O ASP A 71 14.207 12.670 -7.202 1.00 37.95 O ATOM 1002 CB ASP A 71 13.638 12.723 -3.603 1.00 4.13 C ATOM 1003 CG ASP A 71 12.635 13.303 -2.625 1.00 22.43 C ATOM 1004 OD1 ASP A 71 11.762 12.556 -2.140 1.00 31.12 O ATOM 1005 OD2 ASP A 71 12.718 14.514 -2.327 1.00 20.13 O ATOM 1006 OXT ASP A 71 15.180 11.566 -5.574 1.00 37.95 O ATOM 0 H ASP A 71 11.869 11.147 -4.404 1.00 2.33 H new ATOM 0 HA ASP A 71 12.809 13.718 -5.333 1.00 53.15 H new ATOM 0 HB2 ASP A 71 13.884 11.704 -3.303 1.00 4.13 H new ATOM 0 HB3 ASP A 71 14.561 13.301 -3.556 1.00 4.13 H new TER 1011 ASP A 71