USER MOD reduce.3.24.130724 H: found=0, std=0, add=633, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 633 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 39 ASN : amide:sc= -0.0479 K(o=1,f=-3.4) USER MOD Set 1.2: A 80 LYS NZ :NH3+ -168:sc= 1.06 (180deg=0) USER MOD Set 2.1: A 38 LYS NZ :NH3+ 135:sc= 0.901 (180deg=-0.376!) USER MOD Set 2.2: A 50 TYR OH : rot 128:sc= 0.512 USER MOD Single : A 7 ASN : amide:sc= -1.15! X(o=-1.2!,f=-0.66) USER MOD Single : A 10 LYS NZ :NH3+ -161:sc= -0.34 (180deg=-0.686) USER MOD Single : A 13 LYS NZ :NH3+ -169:sc= 0.7 (180deg=0.609) USER MOD Single : A 15 TYR OH : rot 180:sc= 0.0583 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 171:sc= 0.0597 (180deg=-0.0455) USER MOD Single : A 22 ASN : amide:sc= -0.0633 K(o=-0.063,f=-0.61) USER MOD Single : A 23 GLN :FLIP amide:sc= 0 F(o=-0.93,f=0) USER MOD Single : A 27 MET CE :methyl 169:sc= -1.57 (180deg=-1.91!) USER MOD Single : A 32 TYR OH : rot 180:sc=-0.000438 USER MOD Single : A 33 ASN : amide:sc= -0.228 K(o=-0.23,f=-0.87) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 MET CE :methyl -176:sc= -0.724 (180deg=-0.729) USER MOD Single : A 43 LYS NZ :NH3+ -137:sc= 0.6 (180deg=-0.516) USER MOD Single : A 45 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.016) USER MOD Single : A 55 LYS NZ :NH3+ -164:sc= -0.104 (180deg=-0.544) USER MOD Single : A 56 LYS NZ :NH3+ -168:sc=-0.00543 (180deg=-0.186) USER MOD Single : A 62 HIS : no HD1:sc= -0.088 X(o=-0.088,f=-0.002) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 SER OG : rot -102:sc= 1.63 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 78 TYR OH : rot 180:sc= -0.0396 USER MOD Single : A 79 GLN : amide:sc= -0.36 X(o=-0.36,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 28 N PRO A 4 -7.416 -12.445 3.995 1.00 30.00 N ATOM 29 CA PRO A 4 -6.663 -11.287 3.448 1.00 72.11 C ATOM 30 C PRO A 4 -7.355 -10.626 2.235 1.00 23.42 C ATOM 31 O PRO A 4 -7.350 -9.404 2.107 1.00 73.13 O ATOM 32 CB PRO A 4 -5.305 -11.904 3.062 1.00 62.03 C ATOM 33 CG PRO A 4 -5.107 -13.019 4.039 1.00 61.03 C ATOM 34 CD PRO A 4 -6.492 -13.568 4.326 1.00 14.42 C ATOM 0 HA PRO A 4 -6.584 -10.474 4.170 1.00 72.11 H new ATOM 0 HB2 PRO A 4 -5.314 -12.272 2.036 1.00 62.03 H new ATOM 0 HB3 PRO A 4 -4.502 -11.170 3.130 1.00 62.03 H new ATOM 0 HG2 PRO A 4 -4.458 -13.791 3.625 1.00 61.03 H new ATOM 0 HG3 PRO A 4 -4.632 -12.659 4.952 1.00 61.03 H new ATOM 0 HD2 PRO A 4 -6.704 -14.448 3.719 1.00 14.42 H new ATOM 0 HD3 PRO A 4 -6.591 -13.869 5.369 1.00 14.42 H new ATOM 42 N ASP A 5 -7.999 -11.468 1.397 1.00 11.42 N ATOM 43 CA ASP A 5 -8.791 -11.032 0.227 1.00 32.12 C ATOM 44 C ASP A 5 -9.982 -10.150 0.662 1.00 73.34 C ATOM 45 O ASP A 5 -10.219 -9.082 0.079 1.00 15.10 O ATOM 46 CB ASP A 5 -9.297 -12.279 -0.560 1.00 3.55 C ATOM 47 CG ASP A 5 -10.095 -11.934 -1.836 1.00 24.41 C ATOM 48 OD1 ASP A 5 -9.475 -11.634 -2.873 1.00 73.33 O ATOM 49 OD2 ASP A 5 -11.348 -11.925 -1.788 1.00 64.45 O ATOM 0 H ASP A 5 -7.983 -12.481 1.516 1.00 11.42 H new ATOM 0 HA ASP A 5 -8.151 -10.434 -0.422 1.00 32.12 H new ATOM 0 HB2 ASP A 5 -8.441 -12.895 -0.835 1.00 3.55 H new ATOM 0 HB3 ASP A 5 -9.925 -12.881 0.097 1.00 3.55 H new ATOM 54 N GLU A 6 -10.721 -10.611 1.689 1.00 64.55 N ATOM 55 CA GLU A 6 -11.898 -9.888 2.211 1.00 23.42 C ATOM 56 C GLU A 6 -11.466 -8.629 3.004 1.00 4.41 C ATOM 57 O GLU A 6 -12.213 -7.649 3.089 1.00 74.11 O ATOM 58 CB GLU A 6 -12.781 -10.808 3.096 1.00 2.44 C ATOM 59 CG GLU A 6 -14.141 -10.179 3.458 1.00 12.44 C ATOM 60 CD GLU A 6 -14.987 -11.038 4.401 1.00 52.20 C ATOM 61 OE1 GLU A 6 -15.619 -12.008 3.930 1.00 15.34 O ATOM 62 OE2 GLU A 6 -15.030 -10.746 5.620 1.00 71.54 O ATOM 0 H GLU A 6 -10.523 -11.485 2.176 1.00 64.55 H new ATOM 0 HA GLU A 6 -12.494 -9.571 1.355 1.00 23.42 H new ATOM 0 HB2 GLU A 6 -12.951 -11.749 2.574 1.00 2.44 H new ATOM 0 HB3 GLU A 6 -12.242 -11.045 4.013 1.00 2.44 H new ATOM 0 HG2 GLU A 6 -13.970 -9.208 3.922 1.00 12.44 H new ATOM 0 HG3 GLU A 6 -14.703 -10.000 2.542 1.00 12.44 H new ATOM 69 N ASN A 7 -10.250 -8.665 3.581 1.00 14.05 N ATOM 70 CA ASN A 7 -9.677 -7.522 4.326 1.00 13.42 C ATOM 71 C ASN A 7 -9.404 -6.361 3.366 1.00 72.32 C ATOM 72 O ASN A 7 -9.637 -5.202 3.703 1.00 64.32 O ATOM 73 CB ASN A 7 -8.377 -7.920 5.068 1.00 11.31 C ATOM 74 CG ASN A 7 -8.593 -9.019 6.109 1.00 42.45 C ATOM 75 OD1 ASN A 7 -9.635 -9.094 6.740 1.00 71.34 O ATOM 76 ND2 ASN A 7 -7.620 -9.886 6.289 1.00 63.31 N ATOM 0 H ASN A 7 -9.638 -9.481 3.546 1.00 14.05 H new ATOM 0 HA ASN A 7 -10.403 -7.210 5.076 1.00 13.42 H new ATOM 0 HB2 ASN A 7 -7.639 -8.257 4.340 1.00 11.31 H new ATOM 0 HB3 ASN A 7 -7.962 -7.040 5.559 1.00 11.31 H new ATOM 0 HD21 ASN A 7 -7.728 -10.640 6.967 1.00 63.31 H new ATOM 0 HD22 ASN A 7 -6.758 -9.804 5.750 1.00 63.31 H new ATOM 83 N ILE A 8 -8.930 -6.711 2.157 1.00 60.14 N ATOM 84 CA ILE A 8 -8.738 -5.769 1.039 1.00 61.41 C ATOM 85 C ILE A 8 -10.047 -5.015 0.732 1.00 33.02 C ATOM 86 O ILE A 8 -10.017 -3.818 0.470 1.00 25.44 O ATOM 87 CB ILE A 8 -8.226 -6.535 -0.238 1.00 71.02 C ATOM 88 CG1 ILE A 8 -6.796 -7.113 0.017 1.00 73.33 C ATOM 89 CG2 ILE A 8 -8.261 -5.653 -1.516 1.00 61.41 C ATOM 90 CD1 ILE A 8 -6.317 -8.101 -1.024 1.00 64.14 C ATOM 0 H ILE A 8 -8.666 -7.669 1.926 1.00 60.14 H new ATOM 0 HA ILE A 8 -7.985 -5.037 1.329 1.00 61.41 H new ATOM 0 HB ILE A 8 -8.911 -7.363 -0.421 1.00 71.02 H new ATOM 0 HG12 ILE A 8 -6.088 -6.286 0.065 1.00 73.33 H new ATOM 0 HG13 ILE A 8 -6.785 -7.600 0.992 1.00 73.33 H new ATOM 0 HG21 ILE A 8 -7.898 -6.230 -2.366 1.00 61.41 H new ATOM 0 HG22 ILE A 8 -9.284 -5.330 -1.707 1.00 61.41 H new ATOM 0 HG23 ILE A 8 -7.625 -4.779 -1.373 1.00 61.41 H new ATOM 0 HD11 ILE A 8 -5.317 -8.447 -0.764 1.00 64.14 H new ATOM 0 HD12 ILE A 8 -6.998 -8.951 -1.059 1.00 64.14 H new ATOM 0 HD13 ILE A 8 -6.291 -7.617 -2.000 1.00 64.14 H new ATOM 102 N ALA A 9 -11.184 -5.730 0.824 1.00 11.24 N ATOM 103 CA ALA A 9 -12.525 -5.157 0.589 1.00 62.05 C ATOM 104 C ALA A 9 -12.838 -4.025 1.598 1.00 33.53 C ATOM 105 O ALA A 9 -13.451 -3.022 1.228 1.00 13.42 O ATOM 106 CB ALA A 9 -13.594 -6.257 0.638 1.00 74.24 C ATOM 0 H ALA A 9 -11.200 -6.721 1.063 1.00 11.24 H new ATOM 0 HA ALA A 9 -12.536 -4.715 -0.407 1.00 62.05 H new ATOM 0 HB1 ALA A 9 -14.576 -5.818 0.463 1.00 74.24 H new ATOM 0 HB2 ALA A 9 -13.387 -7.001 -0.132 1.00 74.24 H new ATOM 0 HB3 ALA A 9 -13.580 -6.735 1.618 1.00 74.24 H new ATOM 112 N LYS A 10 -12.389 -4.193 2.864 1.00 15.03 N ATOM 113 CA LYS A 10 -12.470 -3.125 3.903 1.00 33.10 C ATOM 114 C LYS A 10 -11.617 -1.915 3.475 1.00 13.51 C ATOM 115 O LYS A 10 -12.069 -0.765 3.502 1.00 55.42 O ATOM 116 CB LYS A 10 -11.977 -3.640 5.300 1.00 32.25 C ATOM 117 CG LYS A 10 -13.013 -4.427 6.141 1.00 22.15 C ATOM 118 CD LYS A 10 -13.454 -5.764 5.515 1.00 22.45 C ATOM 119 CE LYS A 10 -14.536 -6.477 6.353 1.00 63.53 C ATOM 120 NZ LYS A 10 -14.993 -7.744 5.718 1.00 53.11 N ATOM 0 H LYS A 10 -11.965 -5.059 3.197 1.00 15.03 H new ATOM 0 HA LYS A 10 -13.515 -2.831 3.997 1.00 33.10 H new ATOM 0 HB2 LYS A 10 -11.107 -4.278 5.143 1.00 32.25 H new ATOM 0 HB3 LYS A 10 -11.642 -2.782 5.883 1.00 32.25 H new ATOM 0 HG2 LYS A 10 -12.590 -4.623 7.126 1.00 22.15 H new ATOM 0 HG3 LYS A 10 -13.893 -3.801 6.290 1.00 22.15 H new ATOM 0 HD2 LYS A 10 -13.837 -5.583 4.511 1.00 22.45 H new ATOM 0 HD3 LYS A 10 -12.588 -6.418 5.413 1.00 22.45 H new ATOM 0 HE2 LYS A 10 -14.141 -6.692 7.346 1.00 63.53 H new ATOM 0 HE3 LYS A 10 -15.388 -5.811 6.486 1.00 63.53 H new ATOM 0 HZ1 LYS A 10 -15.913 -8.020 6.117 1.00 53.11 H new ATOM 0 HZ2 LYS A 10 -15.089 -7.603 4.692 1.00 53.11 H new ATOM 0 HZ3 LYS A 10 -14.297 -8.495 5.900 1.00 53.11 H new ATOM 134 N PHE A 11 -10.385 -2.220 3.046 1.00 11.30 N ATOM 135 CA PHE A 11 -9.352 -1.219 2.704 1.00 5.01 C ATOM 136 C PHE A 11 -9.704 -0.468 1.398 1.00 31.34 C ATOM 137 O PHE A 11 -9.161 0.606 1.135 1.00 13.11 O ATOM 138 CB PHE A 11 -7.951 -1.876 2.625 1.00 32.14 C ATOM 139 CG PHE A 11 -7.565 -2.794 3.807 1.00 53.52 C ATOM 140 CD1 PHE A 11 -8.139 -2.649 5.076 1.00 33.21 C ATOM 141 CD2 PHE A 11 -6.642 -3.827 3.623 1.00 23.33 C ATOM 142 CE1 PHE A 11 -7.797 -3.498 6.116 1.00 53.14 C ATOM 143 CE2 PHE A 11 -6.303 -4.673 4.668 1.00 55.32 C ATOM 144 CZ PHE A 11 -6.883 -4.512 5.910 1.00 24.41 C ATOM 0 H PHE A 11 -10.068 -3.182 2.923 1.00 11.30 H new ATOM 0 HA PHE A 11 -9.326 -0.478 3.503 1.00 5.01 H new ATOM 0 HB2 PHE A 11 -7.896 -2.459 1.705 1.00 32.14 H new ATOM 0 HB3 PHE A 11 -7.205 -1.085 2.546 1.00 32.14 H new ATOM 0 HD1 PHE A 11 -8.860 -1.863 5.247 1.00 33.21 H new ATOM 0 HD2 PHE A 11 -6.187 -3.968 2.654 1.00 23.33 H new ATOM 0 HE1 PHE A 11 -8.246 -3.366 7.089 1.00 53.14 H new ATOM 0 HE2 PHE A 11 -5.582 -5.461 4.509 1.00 55.32 H new ATOM 0 HZ PHE A 11 -6.622 -5.178 6.719 1.00 24.41 H new ATOM 154 N GLU A 12 -10.567 -1.085 0.571 1.00 12.43 N ATOM 155 CA GLU A 12 -11.163 -0.448 -0.621 1.00 33.11 C ATOM 156 C GLU A 12 -12.049 0.740 -0.222 1.00 25.10 C ATOM 157 O GLU A 12 -12.004 1.792 -0.861 1.00 15.11 O ATOM 158 CB GLU A 12 -11.986 -1.474 -1.453 1.00 61.05 C ATOM 159 CG GLU A 12 -11.127 -2.470 -2.254 1.00 30.15 C ATOM 160 CD GLU A 12 -10.326 -1.788 -3.375 1.00 65.34 C ATOM 161 OE1 GLU A 12 -10.862 -1.646 -4.499 1.00 14.52 O ATOM 162 OE2 GLU A 12 -9.176 -1.371 -3.140 1.00 32.50 O ATOM 0 H GLU A 12 -10.874 -2.048 0.711 1.00 12.43 H new ATOM 0 HA GLU A 12 -10.345 -0.080 -1.241 1.00 33.11 H new ATOM 0 HB2 GLU A 12 -12.637 -2.032 -0.780 1.00 61.05 H new ATOM 0 HB3 GLU A 12 -12.632 -0.931 -2.143 1.00 61.05 H new ATOM 0 HG2 GLU A 12 -10.439 -2.978 -1.578 1.00 30.15 H new ATOM 0 HG3 GLU A 12 -11.772 -3.235 -2.686 1.00 30.15 H new ATOM 169 N LYS A 13 -12.847 0.563 0.852 1.00 31.33 N ATOM 170 CA LYS A 13 -13.648 1.662 1.437 1.00 32.43 C ATOM 171 C LYS A 13 -12.703 2.725 2.013 1.00 42.25 C ATOM 172 O LYS A 13 -12.968 3.916 1.899 1.00 13.44 O ATOM 173 CB LYS A 13 -14.623 1.157 2.549 1.00 44.43 C ATOM 174 CG LYS A 13 -15.952 0.493 2.081 1.00 12.45 C ATOM 175 CD LYS A 13 -15.801 -0.906 1.416 1.00 35.13 C ATOM 176 CE LYS A 13 -15.661 -0.871 -0.120 1.00 31.41 C ATOM 177 NZ LYS A 13 -15.509 -2.239 -0.687 1.00 24.35 N ATOM 0 H LYS A 13 -12.955 -0.330 1.333 1.00 31.33 H new ATOM 0 HA LYS A 13 -14.260 2.090 0.643 1.00 32.43 H new ATOM 0 HB2 LYS A 13 -14.086 0.439 3.169 1.00 44.43 H new ATOM 0 HB3 LYS A 13 -14.875 2.004 3.188 1.00 44.43 H new ATOM 0 HG2 LYS A 13 -16.614 0.398 2.942 1.00 12.45 H new ATOM 0 HG3 LYS A 13 -16.443 1.162 1.374 1.00 12.45 H new ATOM 0 HD2 LYS A 13 -14.926 -1.402 1.837 1.00 35.13 H new ATOM 0 HD3 LYS A 13 -16.668 -1.513 1.676 1.00 35.13 H new ATOM 0 HE2 LYS A 13 -16.538 -0.391 -0.555 1.00 31.41 H new ATOM 0 HE3 LYS A 13 -14.797 -0.265 -0.394 1.00 31.41 H new ATOM 0 HZ1 LYS A 13 -15.233 -2.171 -1.687 1.00 24.35 H new ATOM 0 HZ2 LYS A 13 -14.776 -2.754 -0.159 1.00 24.35 H new ATOM 0 HZ3 LYS A 13 -16.412 -2.749 -0.611 1.00 24.35 H new ATOM 191 N ALA A 14 -11.591 2.263 2.611 1.00 63.23 N ATOM 192 CA ALA A 14 -10.558 3.152 3.171 1.00 31.32 C ATOM 193 C ALA A 14 -9.886 3.997 2.074 1.00 63.14 C ATOM 194 O ALA A 14 -9.622 5.170 2.292 1.00 43.54 O ATOM 195 CB ALA A 14 -9.513 2.349 3.962 1.00 3.14 C ATOM 0 H ALA A 14 -11.384 1.270 2.719 1.00 63.23 H new ATOM 0 HA ALA A 14 -11.052 3.838 3.859 1.00 31.32 H new ATOM 0 HB1 ALA A 14 -8.761 3.028 4.365 1.00 3.14 H new ATOM 0 HB2 ALA A 14 -10.003 1.822 4.781 1.00 3.14 H new ATOM 0 HB3 ALA A 14 -9.033 1.627 3.302 1.00 3.14 H new ATOM 201 N TYR A 15 -9.656 3.387 0.896 1.00 21.13 N ATOM 202 CA TYR A 15 -8.946 4.027 -0.232 1.00 10.33 C ATOM 203 C TYR A 15 -9.833 5.073 -0.932 1.00 1.21 C ATOM 204 O TYR A 15 -9.405 6.204 -1.181 1.00 25.15 O ATOM 205 CB TYR A 15 -8.487 2.963 -1.264 1.00 1.21 C ATOM 206 CG TYR A 15 -7.687 3.552 -2.446 1.00 64.45 C ATOM 207 CD1 TYR A 15 -6.448 4.149 -2.229 1.00 2.22 C ATOM 208 CD2 TYR A 15 -8.175 3.532 -3.756 1.00 50.02 C ATOM 209 CE1 TYR A 15 -5.727 4.696 -3.261 1.00 14.23 C ATOM 210 CE2 TYR A 15 -7.447 4.086 -4.795 1.00 53.45 C ATOM 211 CZ TYR A 15 -6.223 4.665 -4.540 1.00 3.34 C ATOM 212 OH TYR A 15 -5.493 5.215 -5.565 1.00 10.24 O ATOM 0 H TYR A 15 -9.958 2.433 0.697 1.00 21.13 H new ATOM 0 HA TYR A 15 -8.072 4.532 0.178 1.00 10.33 H new ATOM 0 HB2 TYR A 15 -7.874 2.218 -0.757 1.00 1.21 H new ATOM 0 HB3 TYR A 15 -9.363 2.444 -1.652 1.00 1.21 H new ATOM 0 HD1 TYR A 15 -6.046 4.182 -1.227 1.00 2.22 H new ATOM 0 HD2 TYR A 15 -9.133 3.078 -3.960 1.00 50.02 H new ATOM 0 HE1 TYR A 15 -4.767 5.152 -3.066 1.00 14.23 H new ATOM 0 HE2 TYR A 15 -7.837 4.064 -5.802 1.00 53.45 H new ATOM 0 HH TYR A 15 -5.982 5.111 -6.408 1.00 10.24 H new ATOM 222 N LYS A 16 -11.059 4.661 -1.268 1.00 43.21 N ATOM 223 CA LYS A 16 -12.004 5.473 -2.060 1.00 11.24 C ATOM 224 C LYS A 16 -12.601 6.617 -1.225 1.00 61.31 C ATOM 225 O LYS A 16 -12.889 7.694 -1.758 1.00 0.21 O ATOM 226 CB LYS A 16 -13.113 4.556 -2.638 1.00 62.35 C ATOM 227 CG LYS A 16 -12.571 3.452 -3.579 1.00 23.31 C ATOM 228 CD LYS A 16 -13.655 2.481 -4.094 1.00 61.41 C ATOM 229 CE LYS A 16 -13.066 1.380 -4.997 1.00 74.01 C ATOM 230 NZ LYS A 16 -14.110 0.442 -5.492 1.00 51.13 N ATOM 0 H LYS A 16 -11.431 3.750 -0.999 1.00 43.21 H new ATOM 0 HA LYS A 16 -11.463 5.936 -2.885 1.00 11.24 H new ATOM 0 HB2 LYS A 16 -13.653 4.088 -1.815 1.00 62.35 H new ATOM 0 HB3 LYS A 16 -13.832 5.167 -3.184 1.00 62.35 H new ATOM 0 HG2 LYS A 16 -12.084 3.923 -4.433 1.00 23.31 H new ATOM 0 HG3 LYS A 16 -11.807 2.881 -3.051 1.00 23.31 H new ATOM 0 HD2 LYS A 16 -14.161 2.021 -3.246 1.00 61.41 H new ATOM 0 HD3 LYS A 16 -14.408 3.040 -4.649 1.00 61.41 H new ATOM 0 HE2 LYS A 16 -12.561 1.840 -5.846 1.00 74.01 H new ATOM 0 HE3 LYS A 16 -12.312 0.822 -4.442 1.00 74.01 H new ATOM 0 HZ1 LYS A 16 -13.669 -0.282 -6.095 1.00 51.13 H new ATOM 0 HZ2 LYS A 16 -14.575 -0.018 -4.683 1.00 51.13 H new ATOM 0 HZ3 LYS A 16 -14.817 0.969 -6.044 1.00 51.13 H new ATOM 244 N LYS A 17 -12.785 6.378 0.086 1.00 41.31 N ATOM 245 CA LYS A 17 -13.261 7.421 1.018 1.00 34.52 C ATOM 246 C LYS A 17 -12.105 8.370 1.390 1.00 35.54 C ATOM 247 O LYS A 17 -12.326 9.539 1.684 1.00 11.40 O ATOM 248 CB LYS A 17 -13.932 6.810 2.270 1.00 11.23 C ATOM 249 CG LYS A 17 -14.612 7.848 3.187 1.00 1.31 C ATOM 250 CD LYS A 17 -15.466 7.207 4.294 1.00 14.03 C ATOM 251 CE LYS A 17 -16.235 8.249 5.119 1.00 4.10 C ATOM 252 NZ LYS A 17 -17.191 9.022 4.277 1.00 32.33 N ATOM 0 H LYS A 17 -12.612 5.474 0.525 1.00 41.31 H new ATOM 0 HA LYS A 17 -14.030 8.005 0.512 1.00 34.52 H new ATOM 0 HB2 LYS A 17 -14.676 6.080 1.951 1.00 11.23 H new ATOM 0 HB3 LYS A 17 -13.180 6.269 2.845 1.00 11.23 H new ATOM 0 HG2 LYS A 17 -13.848 8.476 3.644 1.00 1.31 H new ATOM 0 HG3 LYS A 17 -15.242 8.501 2.583 1.00 1.31 H new ATOM 0 HD2 LYS A 17 -16.173 6.509 3.845 1.00 14.03 H new ATOM 0 HD3 LYS A 17 -14.822 6.627 4.956 1.00 14.03 H new ATOM 0 HE2 LYS A 17 -16.778 7.749 5.921 1.00 4.10 H new ATOM 0 HE3 LYS A 17 -15.529 8.933 5.590 1.00 4.10 H new ATOM 0 HZ1 LYS A 17 -17.798 9.606 4.887 1.00 32.33 H new ATOM 0 HZ2 LYS A 17 -16.662 9.636 3.626 1.00 32.33 H new ATOM 0 HZ3 LYS A 17 -17.782 8.364 3.729 1.00 32.33 H new ATOM 266 N ALA A 18 -10.871 7.855 1.364 1.00 73.21 N ATOM 267 CA ALA A 18 -9.653 8.683 1.466 1.00 61.32 C ATOM 268 C ALA A 18 -9.576 9.662 0.270 1.00 71.20 C ATOM 269 O ALA A 18 -9.222 10.836 0.422 1.00 54.44 O ATOM 270 CB ALA A 18 -8.427 7.785 1.471 1.00 5.41 C ATOM 0 H ALA A 18 -10.683 6.857 1.272 1.00 73.21 H new ATOM 0 HA ALA A 18 -9.688 9.256 2.392 1.00 61.32 H new ATOM 0 HB1 ALA A 18 -7.528 8.397 1.546 1.00 5.41 H new ATOM 0 HB2 ALA A 18 -8.476 7.106 2.323 1.00 5.41 H new ATOM 0 HB3 ALA A 18 -8.396 7.207 0.548 1.00 5.41 H new ATOM 276 N GLU A 19 -9.954 9.128 -0.913 1.00 51.54 N ATOM 277 CA GLU A 19 -9.908 9.825 -2.204 1.00 4.52 C ATOM 278 C GLU A 19 -10.953 10.965 -2.273 1.00 14.44 C ATOM 279 O GLU A 19 -10.636 12.063 -2.746 1.00 33.44 O ATOM 280 CB GLU A 19 -10.145 8.802 -3.352 1.00 71.41 C ATOM 281 CG GLU A 19 -10.109 9.407 -4.768 1.00 64.34 C ATOM 282 CD GLU A 19 -10.496 8.407 -5.869 1.00 21.31 C ATOM 283 OE1 GLU A 19 -11.660 7.939 -5.866 1.00 21.11 O ATOM 284 OE2 GLU A 19 -9.653 8.075 -6.733 1.00 20.41 O ATOM 0 H GLU A 19 -10.308 8.175 -0.991 1.00 51.54 H new ATOM 0 HA GLU A 19 -8.923 10.279 -2.315 1.00 4.52 H new ATOM 0 HB2 GLU A 19 -9.388 8.020 -3.286 1.00 71.41 H new ATOM 0 HB3 GLU A 19 -11.112 8.323 -3.200 1.00 71.41 H new ATOM 0 HG2 GLU A 19 -10.786 10.260 -4.808 1.00 64.34 H new ATOM 0 HG3 GLU A 19 -9.107 9.786 -4.968 1.00 64.34 H new ATOM 291 N GLU A 20 -12.197 10.706 -1.792 1.00 33.42 N ATOM 292 CA GLU A 20 -13.283 11.730 -1.796 1.00 14.31 C ATOM 293 C GLU A 20 -12.946 12.885 -0.823 1.00 41.13 C ATOM 294 O GLU A 20 -13.352 14.032 -1.037 1.00 1.02 O ATOM 295 CB GLU A 20 -14.666 11.103 -1.435 1.00 54.32 C ATOM 296 CG GLU A 20 -14.764 10.585 0.014 1.00 64.32 C ATOM 297 CD GLU A 20 -16.121 9.989 0.429 1.00 21.05 C ATOM 298 OE1 GLU A 20 -16.672 9.150 -0.308 1.00 12.24 O ATOM 299 OE2 GLU A 20 -16.614 10.323 1.535 1.00 35.04 O ATOM 0 H GLU A 20 -12.474 9.806 -1.399 1.00 33.42 H new ATOM 0 HA GLU A 20 -13.353 12.130 -2.808 1.00 14.31 H new ATOM 0 HB2 GLU A 20 -15.444 11.849 -1.596 1.00 54.32 H new ATOM 0 HB3 GLU A 20 -14.869 10.279 -2.119 1.00 54.32 H new ATOM 0 HG2 GLU A 20 -13.996 9.825 0.159 1.00 64.32 H new ATOM 0 HG3 GLU A 20 -14.530 11.408 0.689 1.00 64.32 H new ATOM 306 N LEU A 21 -12.202 12.550 0.246 1.00 1.35 N ATOM 307 CA LEU A 21 -11.690 13.527 1.229 1.00 14.13 C ATOM 308 C LEU A 21 -10.375 14.176 0.750 1.00 24.54 C ATOM 309 O LEU A 21 -9.883 15.102 1.390 1.00 74.11 O ATOM 310 CB LEU A 21 -11.486 12.821 2.595 1.00 73.20 C ATOM 311 CG LEU A 21 -12.783 12.250 3.261 1.00 54.41 C ATOM 312 CD1 LEU A 21 -12.460 11.468 4.559 1.00 12.01 C ATOM 313 CD2 LEU A 21 -13.837 13.357 3.506 1.00 31.23 C ATOM 0 H LEU A 21 -11.936 11.588 0.455 1.00 1.35 H new ATOM 0 HA LEU A 21 -12.423 14.327 1.338 1.00 14.13 H new ATOM 0 HB2 LEU A 21 -10.778 12.003 2.459 1.00 73.20 H new ATOM 0 HB3 LEU A 21 -11.026 13.529 3.285 1.00 73.20 H new ATOM 0 HG LEU A 21 -13.221 11.542 2.558 1.00 54.41 H new ATOM 0 HD11 LEU A 21 -13.384 11.087 4.993 1.00 12.01 H new ATOM 0 HD12 LEU A 21 -11.797 10.635 4.326 1.00 12.01 H new ATOM 0 HD13 LEU A 21 -11.971 12.132 5.272 1.00 12.01 H new ATOM 0 HD21 LEU A 21 -14.722 12.921 3.969 1.00 31.23 H new ATOM 0 HD22 LEU A 21 -13.419 14.117 4.166 1.00 31.23 H new ATOM 0 HD23 LEU A 21 -14.113 13.814 2.555 1.00 31.23 H new ATOM 325 N ASN A 22 -9.809 13.637 -0.352 1.00 1.43 N ATOM 326 CA ASN A 22 -8.617 14.174 -1.055 1.00 71.51 C ATOM 327 C ASN A 22 -7.334 14.043 -0.185 1.00 55.31 C ATOM 328 O ASN A 22 -6.315 14.695 -0.438 1.00 44.24 O ATOM 329 CB ASN A 22 -8.878 15.657 -1.508 1.00 14.24 C ATOM 330 CG ASN A 22 -7.871 16.211 -2.526 1.00 13.12 C ATOM 331 OD1 ASN A 22 -7.320 15.466 -3.340 1.00 60.15 O ATOM 332 ND2 ASN A 22 -7.606 17.509 -2.473 1.00 72.52 N ATOM 0 H ASN A 22 -10.177 12.793 -0.791 1.00 1.43 H new ATOM 0 HA ASN A 22 -8.444 13.577 -1.950 1.00 71.51 H new ATOM 0 HB2 ASN A 22 -9.878 15.719 -1.938 1.00 14.24 H new ATOM 0 HB3 ASN A 22 -8.870 16.297 -0.626 1.00 14.24 H new ATOM 0 HD21 ASN A 22 -6.929 17.918 -3.117 1.00 72.52 H new ATOM 0 HD22 ASN A 22 -8.079 18.098 -1.788 1.00 72.52 H new ATOM 339 N GLN A 23 -7.369 13.128 0.793 1.00 24.14 N ATOM 340 CA GLN A 23 -6.268 12.919 1.746 1.00 5.22 C ATOM 341 C GLN A 23 -5.404 11.753 1.256 1.00 51.45 C ATOM 342 O GLN A 23 -5.781 10.569 1.403 1.00 21.03 O ATOM 343 CB GLN A 23 -6.807 12.660 3.178 1.00 4.20 C ATOM 344 CG GLN A 23 -7.572 13.841 3.789 1.00 70.45 C ATOM 345 CD GLN A 23 -8.077 13.566 5.210 1.00 62.13 C ATOM 346 OE1 GLN A 23 -9.274 13.019 5.326 1.00 4.34 O flip ATOM 347 NE2 GLN A 23 -7.379 13.812 6.189 1.00 0.40 N flip ATOM 0 H GLN A 23 -8.165 12.509 0.947 1.00 24.14 H new ATOM 0 HA GLN A 23 -5.658 13.821 1.798 1.00 5.22 H new ATOM 0 HB2 GLN A 23 -7.464 11.790 3.154 1.00 4.20 H new ATOM 0 HB3 GLN A 23 -5.969 12.409 3.829 1.00 4.20 H new ATOM 0 HG2 GLN A 23 -6.923 14.716 3.805 1.00 70.45 H new ATOM 0 HG3 GLN A 23 -8.421 14.085 3.150 1.00 70.45 H new ATOM 0 HE21 GLN A 23 -6.459 14.235 6.066 1.00 0.40 H new ATOM 0 HE22 GLN A 23 -7.719 13.594 7.126 1.00 0.40 H new ATOM 356 N GLY A 24 -4.254 12.114 0.655 1.00 71.24 N ATOM 357 CA GLY A 24 -3.326 11.147 0.086 1.00 74.03 C ATOM 358 C GLY A 24 -2.728 10.212 1.125 1.00 3.53 C ATOM 359 O GLY A 24 -2.516 9.042 0.841 1.00 44.15 O ATOM 0 H GLY A 24 -3.953 13.083 0.556 1.00 71.24 H new ATOM 0 HA2 GLY A 24 -3.844 10.557 -0.670 1.00 74.03 H new ATOM 0 HA3 GLY A 24 -2.521 11.679 -0.421 1.00 74.03 H new ATOM 363 N GLU A 25 -2.489 10.738 2.333 1.00 50.35 N ATOM 364 CA GLU A 25 -1.907 9.975 3.456 1.00 4.14 C ATOM 365 C GLU A 25 -2.706 8.687 3.754 1.00 1.12 C ATOM 366 O GLU A 25 -2.130 7.615 3.951 1.00 3.45 O ATOM 367 CB GLU A 25 -1.824 10.879 4.717 1.00 44.35 C ATOM 368 CG GLU A 25 -3.169 11.499 5.165 1.00 4.31 C ATOM 369 CD GLU A 25 -3.063 12.335 6.453 1.00 52.35 C ATOM 370 OE1 GLU A 25 -2.479 11.843 7.443 1.00 42.01 O ATOM 371 OE2 GLU A 25 -3.580 13.478 6.488 1.00 1.43 O ATOM 0 H GLU A 25 -2.693 11.710 2.565 1.00 50.35 H new ATOM 0 HA GLU A 25 -0.902 9.665 3.170 1.00 4.14 H new ATOM 0 HB2 GLU A 25 -1.419 10.291 5.541 1.00 44.35 H new ATOM 0 HB3 GLU A 25 -1.116 11.685 4.522 1.00 44.35 H new ATOM 0 HG2 GLU A 25 -3.554 12.129 4.363 1.00 4.31 H new ATOM 0 HG3 GLU A 25 -3.894 10.700 5.319 1.00 4.31 H new ATOM 378 N LEU A 26 -4.043 8.811 3.700 1.00 43.33 N ATOM 379 CA LEU A 26 -4.982 7.705 3.947 1.00 31.42 C ATOM 380 C LEU A 26 -4.980 6.708 2.767 1.00 64.02 C ATOM 381 O LEU A 26 -5.094 5.496 2.978 1.00 32.21 O ATOM 382 CB LEU A 26 -6.410 8.271 4.163 1.00 35.22 C ATOM 383 CG LEU A 26 -6.633 9.194 5.395 1.00 73.51 C ATOM 384 CD1 LEU A 26 -8.045 9.835 5.352 1.00 22.51 C ATOM 385 CD2 LEU A 26 -6.421 8.416 6.708 1.00 74.34 C ATOM 0 H LEU A 26 -4.507 9.693 3.481 1.00 43.33 H new ATOM 0 HA LEU A 26 -4.664 7.172 4.843 1.00 31.42 H new ATOM 0 HB2 LEU A 26 -6.691 8.828 3.269 1.00 35.22 H new ATOM 0 HB3 LEU A 26 -7.098 7.429 4.243 1.00 35.22 H new ATOM 0 HG LEU A 26 -5.896 9.996 5.357 1.00 73.51 H new ATOM 0 HD11 LEU A 26 -8.180 10.477 6.223 1.00 22.51 H new ATOM 0 HD12 LEU A 26 -8.147 10.429 4.444 1.00 22.51 H new ATOM 0 HD13 LEU A 26 -8.801 9.050 5.359 1.00 22.51 H new ATOM 0 HD21 LEU A 26 -6.582 9.082 7.556 1.00 74.34 H new ATOM 0 HD22 LEU A 26 -7.127 7.587 6.758 1.00 74.34 H new ATOM 0 HD23 LEU A 26 -5.403 8.027 6.740 1.00 74.34 H new ATOM 397 N MET A 27 -4.863 7.242 1.535 1.00 53.10 N ATOM 398 CA MET A 27 -4.801 6.417 0.303 1.00 55.12 C ATOM 399 C MET A 27 -3.523 5.567 0.281 1.00 55.13 C ATOM 400 O MET A 27 -3.563 4.395 -0.090 1.00 40.24 O ATOM 401 CB MET A 27 -4.867 7.286 -0.980 1.00 43.15 C ATOM 402 CG MET A 27 -6.195 8.028 -1.178 1.00 10.21 C ATOM 403 SD MET A 27 -6.405 8.689 -2.837 1.00 44.23 S ATOM 404 CE MET A 27 -4.907 9.644 -3.021 1.00 23.54 C ATOM 0 H MET A 27 -4.809 8.246 1.362 1.00 53.10 H new ATOM 0 HA MET A 27 -5.672 5.762 0.316 1.00 55.12 H new ATOM 0 HB2 MET A 27 -4.058 8.016 -0.951 1.00 43.15 H new ATOM 0 HB3 MET A 27 -4.689 6.648 -1.846 1.00 43.15 H new ATOM 0 HG2 MET A 27 -7.018 7.348 -0.959 1.00 10.21 H new ATOM 0 HG3 MET A 27 -6.257 8.845 -0.459 1.00 10.21 H new ATOM 0 HE1 MET A 27 -4.798 9.953 -4.061 1.00 23.54 H new ATOM 0 HE2 MET A 27 -4.958 10.527 -2.383 1.00 23.54 H new ATOM 0 HE3 MET A 27 -4.050 9.036 -2.731 1.00 23.54 H new ATOM 414 N GLY A 28 -2.404 6.184 0.704 1.00 0.14 N ATOM 415 CA GLY A 28 -1.112 5.506 0.798 1.00 72.22 C ATOM 416 C GLY A 28 -1.139 4.400 1.838 1.00 64.34 C ATOM 417 O GLY A 28 -0.622 3.309 1.603 1.00 21.51 O ATOM 0 H GLY A 28 -2.377 7.163 0.988 1.00 0.14 H new ATOM 0 HA2 GLY A 28 -0.848 5.087 -0.173 1.00 72.22 H new ATOM 0 HA3 GLY A 28 -0.338 6.229 1.054 1.00 72.22 H new ATOM 421 N ARG A 29 -1.762 4.699 3.002 1.00 14.22 N ATOM 422 CA ARG A 29 -2.006 3.706 4.068 1.00 2.23 C ATOM 423 C ARG A 29 -2.803 2.509 3.515 1.00 0.04 C ATOM 424 O ARG A 29 -2.443 1.355 3.763 1.00 2.12 O ATOM 425 CB ARG A 29 -2.783 4.337 5.262 1.00 24.50 C ATOM 426 CG ARG A 29 -1.985 5.354 6.109 1.00 44.00 C ATOM 427 CD ARG A 29 -2.816 5.958 7.261 1.00 64.00 C ATOM 428 NE ARG A 29 -2.038 6.929 8.059 1.00 54.21 N ATOM 429 CZ ARG A 29 -2.353 7.349 9.300 1.00 32.13 C ATOM 430 NH1 ARG A 29 -3.443 6.898 9.913 1.00 3.42 N ATOM 431 NH2 ARG A 29 -1.565 8.214 9.927 1.00 21.45 N ATOM 0 H ARG A 29 -2.107 5.632 3.226 1.00 14.22 H new ATOM 0 HA ARG A 29 -1.035 3.363 4.427 1.00 2.23 H new ATOM 0 HB2 ARG A 29 -3.673 4.832 4.873 1.00 24.50 H new ATOM 0 HB3 ARG A 29 -3.125 3.535 5.916 1.00 24.50 H new ATOM 0 HG2 ARG A 29 -1.104 4.863 6.522 1.00 44.00 H new ATOM 0 HG3 ARG A 29 -1.630 6.157 5.464 1.00 44.00 H new ATOM 0 HD2 ARG A 29 -3.698 6.450 6.852 1.00 64.00 H new ATOM 0 HD3 ARG A 29 -3.170 5.157 7.910 1.00 64.00 H new ATOM 0 HE ARG A 29 -1.193 7.313 7.635 1.00 54.21 H new ATOM 0 HH11 ARG A 29 -4.051 6.227 9.444 1.00 3.42 H new ATOM 0 HH12 ARG A 29 -3.671 7.223 10.852 1.00 3.42 H new ATOM 0 HH21 ARG A 29 -0.722 8.560 9.469 1.00 21.45 H new ATOM 0 HH22 ARG A 29 -1.803 8.532 10.866 1.00 21.45 H new ATOM 445 N ALA A 30 -3.852 2.824 2.728 1.00 62.14 N ATOM 446 CA ALA A 30 -4.777 1.830 2.150 1.00 33.23 C ATOM 447 C ALA A 30 -4.053 0.871 1.188 1.00 22.31 C ATOM 448 O ALA A 30 -4.169 -0.343 1.314 1.00 54.30 O ATOM 449 CB ALA A 30 -5.931 2.539 1.417 1.00 5.54 C ATOM 0 H ALA A 30 -4.082 3.785 2.474 1.00 62.14 H new ATOM 0 HA ALA A 30 -5.180 1.238 2.972 1.00 33.23 H new ATOM 0 HB1 ALA A 30 -6.606 1.794 0.995 1.00 5.54 H new ATOM 0 HB2 ALA A 30 -6.477 3.167 2.120 1.00 5.54 H new ATOM 0 HB3 ALA A 30 -5.527 3.158 0.616 1.00 5.54 H new ATOM 455 N LEU A 31 -3.283 1.452 0.252 1.00 64.44 N ATOM 456 CA LEU A 31 -2.539 0.709 -0.790 1.00 74.23 C ATOM 457 C LEU A 31 -1.481 -0.208 -0.175 1.00 41.11 C ATOM 458 O LEU A 31 -1.368 -1.375 -0.552 1.00 72.24 O ATOM 459 CB LEU A 31 -1.867 1.705 -1.762 1.00 34.25 C ATOM 460 CG LEU A 31 -2.848 2.554 -2.616 1.00 52.24 C ATOM 461 CD1 LEU A 31 -2.118 3.727 -3.308 1.00 11.21 C ATOM 462 CD2 LEU A 31 -3.610 1.661 -3.626 1.00 63.55 C ATOM 0 H LEU A 31 -3.156 2.462 0.194 1.00 64.44 H new ATOM 0 HA LEU A 31 -3.250 0.086 -1.333 1.00 74.23 H new ATOM 0 HB2 LEU A 31 -1.233 2.380 -1.186 1.00 34.25 H new ATOM 0 HB3 LEU A 31 -1.213 1.149 -2.433 1.00 34.25 H new ATOM 0 HG LEU A 31 -3.589 2.995 -1.950 1.00 52.24 H new ATOM 0 HD11 LEU A 31 -2.831 4.302 -3.898 1.00 11.21 H new ATOM 0 HD12 LEU A 31 -1.668 4.372 -2.553 1.00 11.21 H new ATOM 0 HD13 LEU A 31 -1.339 3.336 -3.962 1.00 11.21 H new ATOM 0 HD21 LEU A 31 -4.292 2.276 -4.214 1.00 63.55 H new ATOM 0 HD22 LEU A 31 -2.897 1.173 -4.291 1.00 63.55 H new ATOM 0 HD23 LEU A 31 -4.179 0.904 -3.086 1.00 63.55 H new ATOM 474 N TYR A 32 -0.725 0.353 0.774 1.00 33.21 N ATOM 475 CA TYR A 32 0.294 -0.379 1.542 1.00 31.44 C ATOM 476 C TYR A 32 -0.336 -1.600 2.239 1.00 73.42 C ATOM 477 O TYR A 32 0.174 -2.717 2.151 1.00 33.10 O ATOM 478 CB TYR A 32 0.931 0.567 2.596 1.00 32.13 C ATOM 479 CG TYR A 32 1.987 -0.103 3.488 1.00 11.35 C ATOM 480 CD1 TYR A 32 3.266 -0.347 3.005 1.00 73.13 C ATOM 481 CD2 TYR A 32 1.702 -0.494 4.800 1.00 11.15 C ATOM 482 CE1 TYR A 32 4.216 -0.955 3.791 1.00 10.02 C ATOM 483 CE2 TYR A 32 2.658 -1.101 5.588 1.00 33.30 C ATOM 484 CZ TYR A 32 3.910 -1.326 5.078 1.00 12.42 C ATOM 485 OH TYR A 32 4.864 -1.931 5.855 1.00 2.43 O ATOM 0 H TYR A 32 -0.802 1.336 1.035 1.00 33.21 H new ATOM 0 HA TYR A 32 1.068 -0.731 0.860 1.00 31.44 H new ATOM 0 HB2 TYR A 32 1.390 1.411 2.080 1.00 32.13 H new ATOM 0 HB3 TYR A 32 0.141 0.972 3.229 1.00 32.13 H new ATOM 0 HD1 TYR A 32 3.518 -0.055 1.996 1.00 73.13 H new ATOM 0 HD2 TYR A 32 0.716 -0.318 5.204 1.00 11.15 H new ATOM 0 HE1 TYR A 32 5.204 -1.141 3.396 1.00 10.02 H new ATOM 0 HE2 TYR A 32 2.421 -1.397 6.599 1.00 33.30 H new ATOM 0 HH TYR A 32 4.489 -2.129 6.738 1.00 2.43 H new ATOM 495 N ASN A 33 -1.481 -1.344 2.885 1.00 34.10 N ATOM 496 CA ASN A 33 -2.190 -2.313 3.735 1.00 14.15 C ATOM 497 C ASN A 33 -2.790 -3.457 2.885 1.00 4.42 C ATOM 498 O ASN A 33 -2.763 -4.625 3.294 1.00 73.13 O ATOM 499 CB ASN A 33 -3.275 -1.546 4.546 1.00 62.40 C ATOM 500 CG ASN A 33 -3.832 -2.304 5.737 1.00 34.32 C ATOM 501 OD1 ASN A 33 -3.182 -3.177 6.298 1.00 44.43 O ATOM 502 ND2 ASN A 33 -5.012 -1.925 6.168 1.00 22.43 N ATOM 0 H ASN A 33 -1.951 -0.440 2.831 1.00 34.10 H new ATOM 0 HA ASN A 33 -1.497 -2.786 4.431 1.00 14.15 H new ATOM 0 HB2 ASN A 33 -2.849 -0.606 4.898 1.00 62.40 H new ATOM 0 HB3 ASN A 33 -4.097 -1.293 3.877 1.00 62.40 H new ATOM 0 HD21 ASN A 33 -5.417 -2.361 6.996 1.00 22.43 H new ATOM 0 HD22 ASN A 33 -5.525 -1.194 5.675 1.00 22.43 H new ATOM 509 N ILE A 34 -3.289 -3.100 1.682 1.00 64.11 N ATOM 510 CA ILE A 34 -3.772 -4.066 0.665 1.00 13.34 C ATOM 511 C ILE A 34 -2.591 -4.878 0.108 1.00 50.32 C ATOM 512 O ILE A 34 -2.722 -6.077 -0.152 1.00 53.33 O ATOM 513 CB ILE A 34 -4.517 -3.333 -0.524 1.00 61.31 C ATOM 514 CG1 ILE A 34 -5.829 -2.672 -0.012 1.00 73.34 C ATOM 515 CG2 ILE A 34 -4.812 -4.286 -1.714 1.00 24.11 C ATOM 516 CD1 ILE A 34 -6.577 -1.834 -1.033 1.00 74.40 C ATOM 0 H ILE A 34 -3.370 -2.128 1.385 1.00 64.11 H new ATOM 0 HA ILE A 34 -4.482 -4.734 1.153 1.00 13.34 H new ATOM 0 HB ILE A 34 -3.848 -2.558 -0.897 1.00 61.31 H new ATOM 0 HG12 ILE A 34 -6.495 -3.457 0.347 1.00 73.34 H new ATOM 0 HG13 ILE A 34 -5.588 -2.042 0.844 1.00 73.34 H new ATOM 0 HG21 ILE A 34 -5.324 -3.735 -2.503 1.00 24.11 H new ATOM 0 HG22 ILE A 34 -3.875 -4.687 -2.100 1.00 24.11 H new ATOM 0 HG23 ILE A 34 -5.445 -5.106 -1.375 1.00 24.11 H new ATOM 0 HD11 ILE A 34 -7.475 -1.419 -0.575 1.00 74.40 H new ATOM 0 HD12 ILE A 34 -5.936 -1.022 -1.377 1.00 74.40 H new ATOM 0 HD13 ILE A 34 -6.857 -2.459 -1.881 1.00 74.40 H new ATOM 528 N GLY A 35 -1.444 -4.198 -0.052 1.00 55.32 N ATOM 529 CA GLY A 35 -0.224 -4.814 -0.569 1.00 5.42 C ATOM 530 C GLY A 35 0.295 -5.919 0.337 1.00 2.44 C ATOM 531 O GLY A 35 0.781 -6.934 -0.147 1.00 14.31 O ATOM 0 H GLY A 35 -1.343 -3.209 0.174 1.00 55.32 H new ATOM 0 HA2 GLY A 35 -0.418 -5.222 -1.561 1.00 5.42 H new ATOM 0 HA3 GLY A 35 0.545 -4.050 -0.684 1.00 5.42 H new ATOM 535 N LEU A 36 0.171 -5.718 1.661 1.00 35.13 N ATOM 536 CA LEU A 36 0.548 -6.734 2.669 1.00 22.32 C ATOM 537 C LEU A 36 -0.329 -7.994 2.513 1.00 2.23 C ATOM 538 O LEU A 36 0.156 -9.127 2.631 1.00 63.10 O ATOM 539 CB LEU A 36 0.412 -6.147 4.101 1.00 4.24 C ATOM 540 CG LEU A 36 1.231 -4.845 4.384 1.00 21.33 C ATOM 541 CD1 LEU A 36 0.941 -4.296 5.797 1.00 0.43 C ATOM 542 CD2 LEU A 36 2.749 -5.055 4.154 1.00 51.21 C ATOM 0 H LEU A 36 -0.191 -4.854 2.064 1.00 35.13 H new ATOM 0 HA LEU A 36 1.588 -7.017 2.510 1.00 22.32 H new ATOM 0 HB2 LEU A 36 -0.641 -5.939 4.289 1.00 4.24 H new ATOM 0 HB3 LEU A 36 0.719 -6.910 4.817 1.00 4.24 H new ATOM 0 HG LEU A 36 0.902 -4.094 3.665 1.00 21.33 H new ATOM 0 HD11 LEU A 36 1.525 -3.391 5.963 1.00 0.43 H new ATOM 0 HD12 LEU A 36 -0.120 -4.064 5.886 1.00 0.43 H new ATOM 0 HD13 LEU A 36 1.213 -5.045 6.541 1.00 0.43 H new ATOM 0 HD21 LEU A 36 3.280 -4.126 4.362 1.00 51.21 H new ATOM 0 HD22 LEU A 36 3.113 -5.838 4.819 1.00 51.21 H new ATOM 0 HD23 LEU A 36 2.923 -5.349 3.119 1.00 51.21 H new ATOM 554 N GLU A 37 -1.611 -7.775 2.194 1.00 63.11 N ATOM 555 CA GLU A 37 -2.591 -8.858 2.011 1.00 35.21 C ATOM 556 C GLU A 37 -2.340 -9.607 0.696 1.00 14.51 C ATOM 557 O GLU A 37 -2.490 -10.826 0.641 1.00 45.45 O ATOM 558 CB GLU A 37 -4.027 -8.291 2.063 1.00 63.24 C ATOM 559 CG GLU A 37 -4.340 -7.459 3.319 1.00 21.10 C ATOM 560 CD GLU A 37 -4.145 -8.237 4.638 1.00 20.15 C ATOM 561 OE1 GLU A 37 -3.013 -8.280 5.166 1.00 34.04 O ATOM 562 OE2 GLU A 37 -5.114 -8.822 5.136 1.00 62.43 O ATOM 0 H GLU A 37 -2.000 -6.842 2.055 1.00 63.11 H new ATOM 0 HA GLU A 37 -2.474 -9.573 2.825 1.00 35.21 H new ATOM 0 HB2 GLU A 37 -4.191 -7.671 1.182 1.00 63.24 H new ATOM 0 HB3 GLU A 37 -4.733 -9.119 2.006 1.00 63.24 H new ATOM 0 HG2 GLU A 37 -3.700 -6.576 3.329 1.00 21.10 H new ATOM 0 HG3 GLU A 37 -5.370 -7.106 3.264 1.00 21.10 H new ATOM 569 N LYS A 38 -1.925 -8.871 -0.344 1.00 72.02 N ATOM 570 CA LYS A 38 -1.549 -9.457 -1.639 1.00 2.23 C ATOM 571 C LYS A 38 -0.274 -10.303 -1.484 1.00 71.35 C ATOM 572 O LYS A 38 -0.194 -11.418 -1.998 1.00 65.34 O ATOM 573 CB LYS A 38 -1.326 -8.353 -2.712 1.00 0.20 C ATOM 574 CG LYS A 38 -2.602 -7.604 -3.148 1.00 22.35 C ATOM 575 CD LYS A 38 -3.663 -8.555 -3.743 1.00 71.33 C ATOM 576 CE LYS A 38 -4.870 -7.815 -4.335 1.00 24.21 C ATOM 577 NZ LYS A 38 -4.524 -7.063 -5.553 1.00 63.30 N ATOM 0 H LYS A 38 -1.840 -7.855 -0.312 1.00 72.02 H new ATOM 0 HA LYS A 38 -2.368 -10.095 -1.972 1.00 2.23 H new ATOM 0 HB2 LYS A 38 -0.611 -7.628 -2.323 1.00 0.20 H new ATOM 0 HB3 LYS A 38 -0.871 -8.808 -3.592 1.00 0.20 H new ATOM 0 HG2 LYS A 38 -3.025 -7.082 -2.290 1.00 22.35 H new ATOM 0 HG3 LYS A 38 -2.342 -6.846 -3.886 1.00 22.35 H new ATOM 0 HD2 LYS A 38 -3.201 -9.164 -4.520 1.00 71.33 H new ATOM 0 HD3 LYS A 38 -4.008 -9.237 -2.966 1.00 71.33 H new ATOM 0 HE2 LYS A 38 -5.656 -8.534 -4.566 1.00 24.21 H new ATOM 0 HE3 LYS A 38 -5.274 -7.129 -3.590 1.00 24.21 H new ATOM 0 HZ1 LYS A 38 -5.250 -7.225 -6.279 1.00 63.30 H new ATOM 0 HZ2 LYS A 38 -4.476 -6.048 -5.332 1.00 63.30 H new ATOM 0 HZ3 LYS A 38 -3.601 -7.384 -5.909 1.00 63.30 H new ATOM 591 N ASN A 39 0.688 -9.765 -0.720 1.00 13.15 N ATOM 592 CA ASN A 39 2.026 -10.358 -0.538 1.00 63.41 C ATOM 593 C ASN A 39 1.904 -11.760 0.099 1.00 51.13 C ATOM 594 O ASN A 39 2.522 -12.721 -0.371 1.00 32.43 O ATOM 595 CB ASN A 39 2.891 -9.408 0.347 1.00 14.24 C ATOM 596 CG ASN A 39 4.392 -9.707 0.282 1.00 43.14 C ATOM 597 OD1 ASN A 39 4.903 -10.559 1.001 1.00 40.21 O ATOM 598 ND2 ASN A 39 5.114 -8.970 -0.557 1.00 34.33 N ATOM 0 H ASN A 39 0.559 -8.895 -0.204 1.00 13.15 H new ATOM 0 HA ASN A 39 2.514 -10.475 -1.506 1.00 63.41 H new ATOM 0 HB2 ASN A 39 2.720 -8.378 0.034 1.00 14.24 H new ATOM 0 HB3 ASN A 39 2.558 -9.486 1.382 1.00 14.24 H new ATOM 0 HD21 ASN A 39 6.123 -9.105 -0.616 1.00 34.33 H new ATOM 0 HD22 ASN A 39 4.659 -8.269 -1.142 1.00 34.33 H new ATOM 605 N LYS A 40 1.053 -11.859 1.144 1.00 54.42 N ATOM 606 CA LYS A 40 0.787 -13.129 1.867 1.00 34.23 C ATOM 607 C LYS A 40 -0.150 -14.071 1.063 1.00 13.55 C ATOM 608 O LYS A 40 -0.148 -15.283 1.294 1.00 50.25 O ATOM 609 CB LYS A 40 0.222 -12.839 3.287 1.00 62.43 C ATOM 610 CG LYS A 40 -1.159 -12.148 3.326 1.00 23.01 C ATOM 611 CD LYS A 40 -1.511 -11.566 4.720 1.00 21.31 C ATOM 612 CE LYS A 40 -1.504 -12.627 5.835 1.00 53.03 C ATOM 613 NZ LYS A 40 -1.831 -12.041 7.163 1.00 61.40 N ATOM 0 H LYS A 40 0.530 -11.064 1.512 1.00 54.42 H new ATOM 0 HA LYS A 40 1.736 -13.653 1.977 1.00 34.23 H new ATOM 0 HB2 LYS A 40 0.153 -13.781 3.831 1.00 62.43 H new ATOM 0 HB3 LYS A 40 0.937 -12.214 3.822 1.00 62.43 H new ATOM 0 HG2 LYS A 40 -1.177 -11.345 2.589 1.00 23.01 H new ATOM 0 HG3 LYS A 40 -1.926 -12.866 3.035 1.00 23.01 H new ATOM 0 HD2 LYS A 40 -0.798 -10.780 4.970 1.00 21.31 H new ATOM 0 HD3 LYS A 40 -2.496 -11.101 4.675 1.00 21.31 H new ATOM 0 HE2 LYS A 40 -2.225 -13.409 5.596 1.00 53.03 H new ATOM 0 HE3 LYS A 40 -0.523 -13.100 5.879 1.00 53.03 H new ATOM 0 HZ1 LYS A 40 -1.816 -12.789 7.886 1.00 61.40 H new ATOM 0 HZ2 LYS A 40 -1.129 -11.313 7.403 1.00 61.40 H new ATOM 0 HZ3 LYS A 40 -2.778 -11.612 7.129 1.00 61.40 H new ATOM 627 N MET A 41 -0.938 -13.500 0.123 1.00 53.01 N ATOM 628 CA MET A 41 -1.794 -14.283 -0.821 1.00 35.54 C ATOM 629 C MET A 41 -0.977 -14.824 -2.016 1.00 61.55 C ATOM 630 O MET A 41 -1.549 -15.440 -2.923 1.00 74.52 O ATOM 631 CB MET A 41 -2.980 -13.414 -1.341 1.00 52.43 C ATOM 632 CG MET A 41 -4.143 -13.255 -0.353 1.00 11.31 C ATOM 633 SD MET A 41 -5.383 -12.062 -0.910 1.00 61.42 S ATOM 634 CE MET A 41 -5.923 -12.780 -2.463 1.00 55.32 C ATOM 0 H MET A 41 -1.004 -12.491 -0.009 1.00 53.01 H new ATOM 0 HA MET A 41 -2.191 -15.134 -0.267 1.00 35.54 H new ATOM 0 HB2 MET A 41 -2.602 -12.424 -1.597 1.00 52.43 H new ATOM 0 HB3 MET A 41 -3.361 -13.858 -2.261 1.00 52.43 H new ATOM 0 HG2 MET A 41 -4.620 -14.223 -0.203 1.00 11.31 H new ATOM 0 HG3 MET A 41 -3.751 -12.939 0.614 1.00 11.31 H new ATOM 0 HE1 MET A 41 -6.634 -12.110 -2.946 1.00 55.32 H new ATOM 0 HE2 MET A 41 -5.062 -12.926 -3.115 1.00 55.32 H new ATOM 0 HE3 MET A 41 -6.401 -13.741 -2.273 1.00 55.32 H new ATOM 644 N GLY A 42 0.351 -14.572 -2.019 1.00 44.11 N ATOM 645 CA GLY A 42 1.246 -15.023 -3.098 1.00 14.23 C ATOM 646 C GLY A 42 1.350 -14.015 -4.241 1.00 62.34 C ATOM 647 O GLY A 42 2.199 -14.149 -5.125 1.00 73.21 O ATOM 0 H GLY A 42 0.825 -14.055 -1.279 1.00 44.11 H new ATOM 0 HA2 GLY A 42 2.240 -15.204 -2.688 1.00 14.23 H new ATOM 0 HA3 GLY A 42 0.885 -15.974 -3.490 1.00 14.23 H new ATOM 651 N LYS A 43 0.497 -12.984 -4.191 1.00 25.52 N ATOM 652 CA LYS A 43 0.429 -11.908 -5.190 1.00 52.14 C ATOM 653 C LYS A 43 1.458 -10.809 -4.861 1.00 12.14 C ATOM 654 O LYS A 43 1.107 -9.635 -4.694 1.00 1.51 O ATOM 655 CB LYS A 43 -1.009 -11.330 -5.191 1.00 42.04 C ATOM 656 CG LYS A 43 -2.107 -12.338 -5.587 1.00 32.34 C ATOM 657 CD LYS A 43 -3.534 -11.753 -5.459 1.00 11.32 C ATOM 658 CE LYS A 43 -4.587 -12.536 -6.260 1.00 1.51 C ATOM 659 NZ LYS A 43 -4.264 -12.555 -7.712 1.00 14.34 N ATOM 0 H LYS A 43 -0.181 -12.872 -3.437 1.00 25.52 H new ATOM 0 HA LYS A 43 0.666 -12.300 -6.179 1.00 52.14 H new ATOM 0 HB2 LYS A 43 -1.231 -10.943 -4.197 1.00 42.04 H new ATOM 0 HB3 LYS A 43 -1.046 -10.484 -5.878 1.00 42.04 H new ATOM 0 HG2 LYS A 43 -1.943 -12.661 -6.615 1.00 32.34 H new ATOM 0 HG3 LYS A 43 -2.025 -13.224 -4.957 1.00 32.34 H new ATOM 0 HD2 LYS A 43 -3.822 -11.742 -4.408 1.00 11.32 H new ATOM 0 HD3 LYS A 43 -3.526 -10.717 -5.798 1.00 11.32 H new ATOM 0 HE2 LYS A 43 -4.645 -13.558 -5.886 1.00 1.51 H new ATOM 0 HE3 LYS A 43 -5.568 -12.086 -6.110 1.00 1.51 H new ATOM 0 HZ1 LYS A 43 -5.130 -12.387 -8.263 1.00 14.34 H new ATOM 0 HZ2 LYS A 43 -3.569 -11.810 -7.923 1.00 14.34 H new ATOM 0 HZ3 LYS A 43 -3.866 -13.482 -7.967 1.00 14.34 H new ATOM 673 N VAL A 44 2.733 -11.214 -4.799 1.00 70.21 N ATOM 674 CA VAL A 44 3.849 -10.345 -4.373 1.00 42.15 C ATOM 675 C VAL A 44 4.157 -9.276 -5.434 1.00 5.32 C ATOM 676 O VAL A 44 4.569 -8.173 -5.098 1.00 32.54 O ATOM 677 CB VAL A 44 5.138 -11.197 -4.066 1.00 43.24 C ATOM 678 CG1 VAL A 44 6.296 -10.311 -3.539 1.00 30.23 C ATOM 679 CG2 VAL A 44 4.807 -12.334 -3.070 1.00 31.42 C ATOM 0 H VAL A 44 3.026 -12.160 -5.044 1.00 70.21 H new ATOM 0 HA VAL A 44 3.542 -9.839 -3.458 1.00 42.15 H new ATOM 0 HB VAL A 44 5.476 -11.644 -5.001 1.00 43.24 H new ATOM 0 HG11 VAL A 44 7.168 -10.933 -3.338 1.00 30.23 H new ATOM 0 HG12 VAL A 44 6.550 -9.561 -4.288 1.00 30.23 H new ATOM 0 HG13 VAL A 44 5.985 -9.815 -2.620 1.00 30.23 H new ATOM 0 HG21 VAL A 44 5.707 -12.914 -2.868 1.00 31.42 H new ATOM 0 HG22 VAL A 44 4.434 -11.906 -2.140 1.00 31.42 H new ATOM 0 HG23 VAL A 44 4.046 -12.984 -3.500 1.00 31.42 H new ATOM 689 N LYS A 45 3.912 -9.613 -6.704 1.00 14.21 N ATOM 690 CA LYS A 45 4.148 -8.701 -7.840 1.00 42.44 C ATOM 691 C LYS A 45 3.106 -7.564 -7.827 1.00 24.32 C ATOM 692 O LYS A 45 3.445 -6.406 -8.079 1.00 43.42 O ATOM 693 CB LYS A 45 4.129 -9.470 -9.196 1.00 30.14 C ATOM 694 CG LYS A 45 5.337 -10.429 -9.430 1.00 14.01 C ATOM 695 CD LYS A 45 5.344 -11.668 -8.496 1.00 10.34 C ATOM 696 CE LYS A 45 6.574 -12.571 -8.704 1.00 51.43 C ATOM 697 NZ LYS A 45 6.629 -13.148 -10.062 1.00 62.53 N ATOM 0 H LYS A 45 3.545 -10.524 -6.979 1.00 14.21 H new ATOM 0 HA LYS A 45 5.140 -8.263 -7.733 1.00 42.44 H new ATOM 0 HB2 LYS A 45 3.208 -10.050 -9.254 1.00 30.14 H new ATOM 0 HB3 LYS A 45 4.100 -8.743 -10.008 1.00 30.14 H new ATOM 0 HG2 LYS A 45 5.325 -10.767 -10.466 1.00 14.01 H new ATOM 0 HG3 LYS A 45 6.263 -9.873 -9.287 1.00 14.01 H new ATOM 0 HD2 LYS A 45 5.316 -11.334 -7.459 1.00 10.34 H new ATOM 0 HD3 LYS A 45 4.439 -12.251 -8.668 1.00 10.34 H new ATOM 0 HE2 LYS A 45 7.480 -11.993 -8.521 1.00 51.43 H new ATOM 0 HE3 LYS A 45 6.557 -13.377 -7.971 1.00 51.43 H new ATOM 0 HZ1 LYS A 45 7.436 -13.800 -10.130 1.00 62.53 H new ATOM 0 HZ2 LYS A 45 5.748 -13.666 -10.255 1.00 62.53 H new ATOM 0 HZ3 LYS A 45 6.741 -12.385 -10.759 1.00 62.53 H new ATOM 711 N GLU A 46 1.844 -7.925 -7.514 1.00 1.03 N ATOM 712 CA GLU A 46 0.756 -6.957 -7.256 1.00 34.33 C ATOM 713 C GLU A 46 1.091 -6.111 -6.017 1.00 2.33 C ATOM 714 O GLU A 46 0.926 -4.889 -6.034 1.00 64.52 O ATOM 715 CB GLU A 46 -0.596 -7.710 -7.061 1.00 54.45 C ATOM 716 CG GLU A 46 -1.117 -8.390 -8.348 1.00 13.12 C ATOM 717 CD GLU A 46 -2.319 -9.328 -8.124 1.00 34.32 C ATOM 718 OE1 GLU A 46 -3.332 -8.888 -7.542 1.00 41.43 O ATOM 719 OE2 GLU A 46 -2.267 -10.505 -8.548 1.00 50.02 O ATOM 0 H GLU A 46 1.550 -8.898 -7.433 1.00 1.03 H new ATOM 0 HA GLU A 46 0.658 -6.292 -8.114 1.00 34.33 H new ATOM 0 HB2 GLU A 46 -0.473 -8.466 -6.285 1.00 54.45 H new ATOM 0 HB3 GLU A 46 -1.347 -7.005 -6.703 1.00 54.45 H new ATOM 0 HG2 GLU A 46 -1.401 -7.619 -9.064 1.00 13.12 H new ATOM 0 HG3 GLU A 46 -0.305 -8.960 -8.799 1.00 13.12 H new ATOM 726 N ALA A 47 1.602 -6.788 -4.973 1.00 10.10 N ATOM 727 CA ALA A 47 1.950 -6.170 -3.677 1.00 15.50 C ATOM 728 C ALA A 47 2.993 -5.057 -3.845 1.00 44.33 C ATOM 729 O ALA A 47 2.850 -3.984 -3.256 1.00 61.12 O ATOM 730 CB ALA A 47 2.474 -7.228 -2.699 1.00 72.22 C ATOM 0 H ALA A 47 1.788 -7.790 -5.004 1.00 10.10 H new ATOM 0 HA ALA A 47 1.040 -5.726 -3.273 1.00 15.50 H new ATOM 0 HB1 ALA A 47 2.725 -6.754 -1.750 1.00 72.22 H new ATOM 0 HB2 ALA A 47 1.706 -7.984 -2.535 1.00 72.22 H new ATOM 0 HB3 ALA A 47 3.364 -7.700 -3.116 1.00 72.22 H new ATOM 736 N ILE A 48 4.033 -5.341 -4.659 1.00 53.50 N ATOM 737 CA ILE A 48 5.087 -4.375 -5.031 1.00 73.21 C ATOM 738 C ILE A 48 4.455 -3.107 -5.602 1.00 53.31 C ATOM 739 O ILE A 48 4.731 -2.013 -5.123 1.00 41.34 O ATOM 740 CB ILE A 48 6.100 -4.999 -6.079 1.00 30.33 C ATOM 741 CG1 ILE A 48 6.983 -6.092 -5.399 1.00 0.12 C ATOM 742 CG2 ILE A 48 6.991 -3.924 -6.768 1.00 32.24 C ATOM 743 CD1 ILE A 48 7.960 -6.782 -6.319 1.00 60.24 C ATOM 0 H ILE A 48 4.165 -6.260 -5.081 1.00 53.50 H new ATOM 0 HA ILE A 48 5.648 -4.125 -4.131 1.00 73.21 H new ATOM 0 HB ILE A 48 5.501 -5.460 -6.864 1.00 30.33 H new ATOM 0 HG12 ILE A 48 7.538 -5.633 -4.581 1.00 0.12 H new ATOM 0 HG13 ILE A 48 6.329 -6.844 -4.957 1.00 0.12 H new ATOM 0 HG21 ILE A 48 7.665 -4.408 -7.475 1.00 32.24 H new ATOM 0 HG22 ILE A 48 6.358 -3.213 -7.299 1.00 32.24 H new ATOM 0 HG23 ILE A 48 7.575 -3.397 -6.013 1.00 32.24 H new ATOM 0 HD11 ILE A 48 8.528 -7.523 -5.757 1.00 60.24 H new ATOM 0 HD12 ILE A 48 7.415 -7.276 -7.124 1.00 60.24 H new ATOM 0 HD13 ILE A 48 8.644 -6.046 -6.742 1.00 60.24 H new ATOM 755 N GLU A 49 3.556 -3.290 -6.581 1.00 52.32 N ATOM 756 CA GLU A 49 2.864 -2.184 -7.273 1.00 4.04 C ATOM 757 C GLU A 49 2.033 -1.337 -6.291 1.00 41.52 C ATOM 758 O GLU A 49 1.947 -0.119 -6.448 1.00 51.10 O ATOM 759 CB GLU A 49 1.973 -2.726 -8.411 1.00 34.20 C ATOM 760 CG GLU A 49 2.736 -3.568 -9.442 1.00 52.33 C ATOM 761 CD GLU A 49 1.844 -4.052 -10.588 1.00 64.31 C ATOM 762 OE1 GLU A 49 1.170 -5.091 -10.432 1.00 2.21 O ATOM 763 OE2 GLU A 49 1.791 -3.375 -11.639 1.00 63.11 O ATOM 0 H GLU A 49 3.285 -4.213 -6.919 1.00 52.32 H new ATOM 0 HA GLU A 49 3.626 -1.537 -7.707 1.00 4.04 H new ATOM 0 HB2 GLU A 49 1.175 -3.331 -7.980 1.00 34.20 H new ATOM 0 HB3 GLU A 49 1.498 -1.887 -8.920 1.00 34.20 H new ATOM 0 HG2 GLU A 49 3.557 -2.978 -9.850 1.00 52.33 H new ATOM 0 HG3 GLU A 49 3.180 -4.430 -8.944 1.00 52.33 H new ATOM 770 N TYR A 50 1.451 -1.996 -5.275 1.00 13.35 N ATOM 771 CA TYR A 50 0.695 -1.313 -4.199 1.00 13.44 C ATOM 772 C TYR A 50 1.623 -0.497 -3.292 1.00 24.34 C ATOM 773 O TYR A 50 1.260 0.601 -2.885 1.00 40.44 O ATOM 774 CB TYR A 50 -0.097 -2.322 -3.339 1.00 25.12 C ATOM 775 CG TYR A 50 -1.397 -2.813 -3.977 1.00 14.04 C ATOM 776 CD1 TYR A 50 -2.495 -1.955 -4.123 1.00 51.32 C ATOM 777 CD2 TYR A 50 -1.525 -4.113 -4.439 1.00 33.23 C ATOM 778 CE1 TYR A 50 -3.673 -2.401 -4.696 1.00 40.44 C ATOM 779 CE2 TYR A 50 -2.694 -4.555 -5.009 1.00 11.53 C ATOM 780 CZ TYR A 50 -3.758 -3.703 -5.141 1.00 0.40 C ATOM 781 OH TYR A 50 -4.923 -4.175 -5.701 1.00 70.23 O ATOM 0 H TYR A 50 1.488 -3.010 -5.172 1.00 13.35 H new ATOM 0 HA TYR A 50 -0.005 -0.637 -4.690 1.00 13.44 H new ATOM 0 HB2 TYR A 50 0.539 -3.182 -3.132 1.00 25.12 H new ATOM 0 HB3 TYR A 50 -0.329 -1.859 -2.380 1.00 25.12 H new ATOM 0 HD1 TYR A 50 -2.421 -0.932 -3.784 1.00 51.32 H new ATOM 0 HD2 TYR A 50 -0.690 -4.792 -4.349 1.00 33.23 H new ATOM 0 HE1 TYR A 50 -4.518 -1.735 -4.794 1.00 40.44 H new ATOM 0 HE2 TYR A 50 -2.774 -5.575 -5.353 1.00 11.53 H new ATOM 0 HH TYR A 50 -4.726 -4.585 -6.569 1.00 70.23 H new ATOM 791 N PHE A 51 2.802 -1.053 -2.967 1.00 11.44 N ATOM 792 CA PHE A 51 3.800 -0.371 -2.117 1.00 10.51 C ATOM 793 C PHE A 51 4.451 0.789 -2.882 1.00 5.01 C ATOM 794 O PHE A 51 4.868 1.768 -2.278 1.00 30.01 O ATOM 795 CB PHE A 51 4.912 -1.335 -1.638 1.00 42.42 C ATOM 796 CG PHE A 51 4.448 -2.570 -0.873 1.00 53.22 C ATOM 797 CD1 PHE A 51 3.421 -2.496 0.063 1.00 22.31 C ATOM 798 CD2 PHE A 51 5.059 -3.809 -1.090 1.00 4.20 C ATOM 799 CE1 PHE A 51 3.010 -3.621 0.753 1.00 73.41 C ATOM 800 CE2 PHE A 51 4.646 -4.934 -0.402 1.00 45.32 C ATOM 801 CZ PHE A 51 3.622 -4.840 0.517 1.00 1.54 C ATOM 0 H PHE A 51 3.091 -1.979 -3.281 1.00 11.44 H new ATOM 0 HA PHE A 51 3.266 0.004 -1.244 1.00 10.51 H new ATOM 0 HB2 PHE A 51 5.479 -1.664 -2.509 1.00 42.42 H new ATOM 0 HB3 PHE A 51 5.600 -0.777 -1.003 1.00 42.42 H new ATOM 0 HD1 PHE A 51 2.939 -1.548 0.253 1.00 22.31 H new ATOM 0 HD2 PHE A 51 5.865 -3.888 -1.805 1.00 4.20 H new ATOM 0 HE1 PHE A 51 2.211 -3.549 1.476 1.00 73.41 H new ATOM 0 HE2 PHE A 51 5.124 -5.885 -0.584 1.00 45.32 H new ATOM 0 HZ PHE A 51 3.297 -5.719 1.054 1.00 1.54 H new ATOM 811 N LEU A 52 4.539 0.636 -4.216 1.00 21.22 N ATOM 812 CA LEU A 52 5.106 1.652 -5.124 1.00 54.25 C ATOM 813 C LEU A 52 4.163 2.852 -5.205 1.00 34.32 C ATOM 814 O LEU A 52 4.605 3.993 -5.124 1.00 31.34 O ATOM 815 CB LEU A 52 5.343 1.080 -6.557 1.00 13.13 C ATOM 816 CG LEU A 52 6.480 0.024 -6.716 1.00 15.55 C ATOM 817 CD1 LEU A 52 6.550 -0.504 -8.169 1.00 64.21 C ATOM 818 CD2 LEU A 52 7.844 0.580 -6.247 1.00 12.22 C ATOM 0 H LEU A 52 4.216 -0.203 -4.699 1.00 21.22 H new ATOM 0 HA LEU A 52 6.071 1.958 -4.720 1.00 54.25 H new ATOM 0 HB2 LEU A 52 4.412 0.630 -6.901 1.00 13.13 H new ATOM 0 HB3 LEU A 52 5.559 1.915 -7.224 1.00 13.13 H new ATOM 0 HG LEU A 52 6.239 -0.819 -6.069 1.00 15.55 H new ATOM 0 HD11 LEU A 52 7.351 -1.238 -8.251 1.00 64.21 H new ATOM 0 HD12 LEU A 52 5.601 -0.971 -8.432 1.00 64.21 H new ATOM 0 HD13 LEU A 52 6.747 0.325 -8.848 1.00 64.21 H new ATOM 0 HD21 LEU A 52 8.611 -0.184 -6.373 1.00 12.22 H new ATOM 0 HD22 LEU A 52 8.104 1.456 -6.841 1.00 12.22 H new ATOM 0 HD23 LEU A 52 7.780 0.861 -5.196 1.00 12.22 H new ATOM 830 N ARG A 53 2.861 2.558 -5.382 1.00 5.22 N ATOM 831 CA ARG A 53 1.799 3.572 -5.400 1.00 50.34 C ATOM 832 C ARG A 53 1.717 4.257 -4.031 1.00 34.13 C ATOM 833 O ARG A 53 1.752 5.473 -3.960 1.00 61.53 O ATOM 834 CB ARG A 53 0.432 2.929 -5.768 1.00 62.12 C ATOM 835 CG ARG A 53 0.333 2.413 -7.213 1.00 20.45 C ATOM 836 CD ARG A 53 -0.981 1.657 -7.471 1.00 1.35 C ATOM 837 NE ARG A 53 -2.168 2.499 -7.247 1.00 52.51 N ATOM 838 CZ ARG A 53 -3.426 2.050 -7.120 1.00 31.12 C ATOM 839 NH1 ARG A 53 -3.707 0.747 -7.183 1.00 13.10 N ATOM 840 NH2 ARG A 53 -4.405 2.916 -6.898 1.00 2.02 N ATOM 0 H ARG A 53 2.519 1.607 -5.517 1.00 5.22 H new ATOM 0 HA ARG A 53 2.037 4.318 -6.159 1.00 50.34 H new ATOM 0 HB2 ARG A 53 0.241 2.100 -5.087 1.00 62.12 H new ATOM 0 HB3 ARG A 53 -0.356 3.664 -5.604 1.00 62.12 H new ATOM 0 HG2 ARG A 53 0.408 3.253 -7.903 1.00 20.45 H new ATOM 0 HG3 ARG A 53 1.176 1.754 -7.420 1.00 20.45 H new ATOM 0 HD2 ARG A 53 -0.989 1.288 -8.497 1.00 1.35 H new ATOM 0 HD3 ARG A 53 -1.029 0.785 -6.818 1.00 1.35 H new ATOM 0 HE ARG A 53 -2.022 3.506 -7.183 1.00 52.51 H new ATOM 0 HH11 ARG A 53 -2.958 0.070 -7.330 1.00 13.10 H new ATOM 0 HH12 ARG A 53 -4.671 0.428 -7.084 1.00 13.10 H new ATOM 0 HH21 ARG A 53 -4.198 3.912 -6.825 1.00 2.02 H new ATOM 0 HH22 ARG A 53 -5.365 2.586 -6.800 1.00 2.02 H new ATOM 854 N ALA A 54 1.685 3.439 -2.959 1.00 2.04 N ATOM 855 CA ALA A 54 1.608 3.912 -1.562 1.00 62.51 C ATOM 856 C ALA A 54 2.750 4.877 -1.252 1.00 11.31 C ATOM 857 O ALA A 54 2.521 5.984 -0.768 1.00 11.22 O ATOM 858 CB ALA A 54 1.660 2.734 -0.579 1.00 72.13 C ATOM 0 H ALA A 54 1.712 2.423 -3.040 1.00 2.04 H new ATOM 0 HA ALA A 54 0.657 4.432 -1.445 1.00 62.51 H new ATOM 0 HB1 ALA A 54 1.602 3.110 0.443 1.00 72.13 H new ATOM 0 HB2 ALA A 54 0.821 2.065 -0.768 1.00 72.13 H new ATOM 0 HB3 ALA A 54 2.595 2.190 -0.713 1.00 72.13 H new ATOM 864 N LYS A 55 3.973 4.446 -1.604 1.00 73.15 N ATOM 865 CA LYS A 55 5.205 5.199 -1.350 1.00 42.33 C ATOM 866 C LYS A 55 5.219 6.493 -2.164 1.00 32.54 C ATOM 867 O LYS A 55 5.586 7.535 -1.644 1.00 13.23 O ATOM 868 CB LYS A 55 6.452 4.351 -1.692 1.00 1.03 C ATOM 869 CG LYS A 55 7.780 5.068 -1.436 1.00 34.43 C ATOM 870 CD LYS A 55 9.010 4.199 -1.746 1.00 63.11 C ATOM 871 CE LYS A 55 10.309 4.978 -1.538 1.00 10.24 C ATOM 872 NZ LYS A 55 10.314 6.240 -2.327 1.00 15.42 N ATOM 0 H LYS A 55 4.132 3.556 -2.077 1.00 73.15 H new ATOM 0 HA LYS A 55 5.233 5.446 -0.289 1.00 42.33 H new ATOM 0 HB2 LYS A 55 6.427 3.433 -1.105 1.00 1.03 H new ATOM 0 HB3 LYS A 55 6.404 4.060 -2.741 1.00 1.03 H new ATOM 0 HG2 LYS A 55 7.820 5.972 -2.044 1.00 34.43 H new ATOM 0 HG3 LYS A 55 7.820 5.383 -0.393 1.00 34.43 H new ATOM 0 HD2 LYS A 55 9.006 3.318 -1.105 1.00 63.11 H new ATOM 0 HD3 LYS A 55 8.957 3.845 -2.775 1.00 63.11 H new ATOM 0 HE2 LYS A 55 10.433 5.208 -0.480 1.00 10.24 H new ATOM 0 HE3 LYS A 55 11.157 4.360 -1.831 1.00 10.24 H new ATOM 0 HZ1 LYS A 55 11.285 6.608 -2.387 1.00 15.42 H new ATOM 0 HZ2 LYS A 55 9.955 6.052 -3.285 1.00 15.42 H new ATOM 0 HZ3 LYS A 55 9.706 6.943 -1.861 1.00 15.42 H new ATOM 886 N LYS A 56 4.793 6.397 -3.434 1.00 1.02 N ATOM 887 CA LYS A 56 4.730 7.540 -4.374 1.00 1.22 C ATOM 888 C LYS A 56 3.763 8.621 -3.860 1.00 20.31 C ATOM 889 O LYS A 56 4.016 9.827 -3.999 1.00 10.24 O ATOM 890 CB LYS A 56 4.299 7.036 -5.780 1.00 2.23 C ATOM 891 CG LYS A 56 4.151 8.131 -6.858 1.00 32.23 C ATOM 892 CD LYS A 56 3.793 7.556 -8.248 1.00 21.24 C ATOM 893 CE LYS A 56 3.479 8.648 -9.280 1.00 35.24 C ATOM 894 NZ LYS A 56 2.279 9.445 -8.901 1.00 42.40 N ATOM 0 H LYS A 56 4.479 5.518 -3.846 1.00 1.02 H new ATOM 0 HA LYS A 56 5.720 7.991 -4.448 1.00 1.22 H new ATOM 0 HB2 LYS A 56 5.031 6.306 -6.126 1.00 2.23 H new ATOM 0 HB3 LYS A 56 3.347 6.513 -5.684 1.00 2.23 H new ATOM 0 HG2 LYS A 56 3.378 8.835 -6.551 1.00 32.23 H new ATOM 0 HG3 LYS A 56 5.083 8.692 -6.930 1.00 32.23 H new ATOM 0 HD2 LYS A 56 4.623 6.948 -8.610 1.00 21.24 H new ATOM 0 HD3 LYS A 56 2.932 6.895 -8.152 1.00 21.24 H new ATOM 0 HE2 LYS A 56 4.338 9.311 -9.379 1.00 35.24 H new ATOM 0 HE3 LYS A 56 3.316 8.189 -10.255 1.00 35.24 H new ATOM 0 HZ1 LYS A 56 1.981 10.029 -9.708 1.00 42.40 H new ATOM 0 HZ2 LYS A 56 1.506 8.803 -8.634 1.00 42.40 H new ATOM 0 HZ3 LYS A 56 2.511 10.061 -8.096 1.00 42.40 H new ATOM 908 N VAL A 57 2.666 8.162 -3.248 1.00 65.11 N ATOM 909 CA VAL A 57 1.665 9.027 -2.618 1.00 23.20 C ATOM 910 C VAL A 57 2.236 9.638 -1.315 1.00 52.33 C ATOM 911 O VAL A 57 2.019 10.820 -1.050 1.00 54.31 O ATOM 912 CB VAL A 57 0.328 8.240 -2.336 1.00 21.01 C ATOM 913 CG1 VAL A 57 -0.697 9.100 -1.584 1.00 23.31 C ATOM 914 CG2 VAL A 57 -0.293 7.698 -3.645 1.00 31.33 C ATOM 0 H VAL A 57 2.447 7.168 -3.176 1.00 65.11 H new ATOM 0 HA VAL A 57 1.427 9.838 -3.307 1.00 23.20 H new ATOM 0 HB VAL A 57 0.592 7.396 -1.699 1.00 21.01 H new ATOM 0 HG11 VAL A 57 -1.603 8.519 -1.411 1.00 23.31 H new ATOM 0 HG12 VAL A 57 -0.278 9.413 -0.628 1.00 23.31 H new ATOM 0 HG13 VAL A 57 -0.940 9.981 -2.179 1.00 23.31 H new ATOM 0 HG21 VAL A 57 -1.213 7.161 -3.416 1.00 31.33 H new ATOM 0 HG22 VAL A 57 -0.515 8.529 -4.314 1.00 31.33 H new ATOM 0 HG23 VAL A 57 0.411 7.021 -4.129 1.00 31.33 H new ATOM 924 N PHE A 58 2.986 8.831 -0.530 1.00 30.22 N ATOM 925 CA PHE A 58 3.677 9.297 0.703 1.00 14.11 C ATOM 926 C PHE A 58 4.759 10.344 0.365 1.00 74.15 C ATOM 927 O PHE A 58 4.999 11.270 1.142 1.00 0.12 O ATOM 928 CB PHE A 58 4.320 8.109 1.484 1.00 53.12 C ATOM 929 CG PHE A 58 3.327 7.178 2.199 1.00 5.23 C ATOM 930 CD1 PHE A 58 2.294 7.696 2.978 1.00 21.30 C ATOM 931 CD2 PHE A 58 3.444 5.789 2.109 1.00 20.22 C ATOM 932 CE1 PHE A 58 1.413 6.859 3.640 1.00 60.01 C ATOM 933 CE2 PHE A 58 2.565 4.954 2.776 1.00 54.24 C ATOM 934 CZ PHE A 58 1.553 5.490 3.540 1.00 72.45 C ATOM 0 H PHE A 58 3.131 7.841 -0.729 1.00 30.22 H new ATOM 0 HA PHE A 58 2.922 9.758 1.340 1.00 14.11 H new ATOM 0 HB2 PHE A 58 4.912 7.515 0.787 1.00 53.12 H new ATOM 0 HB3 PHE A 58 5.010 8.514 2.224 1.00 53.12 H new ATOM 0 HD1 PHE A 58 2.179 8.766 3.066 1.00 21.30 H new ATOM 0 HD2 PHE A 58 4.233 5.360 1.509 1.00 20.22 H new ATOM 0 HE1 PHE A 58 0.615 7.278 4.235 1.00 60.01 H new ATOM 0 HE2 PHE A 58 2.673 3.882 2.697 1.00 54.24 H new ATOM 0 HZ PHE A 58 0.868 4.838 4.062 1.00 72.45 H new ATOM 944 N ASP A 59 5.384 10.186 -0.813 1.00 24.51 N ATOM 945 CA ASP A 59 6.379 11.130 -1.347 1.00 73.14 C ATOM 946 C ASP A 59 5.687 12.471 -1.674 1.00 24.45 C ATOM 947 O ASP A 59 6.212 13.551 -1.382 1.00 1.32 O ATOM 948 CB ASP A 59 7.079 10.549 -2.618 1.00 62.33 C ATOM 949 CG ASP A 59 8.022 9.346 -2.352 1.00 54.10 C ATOM 950 OD1 ASP A 59 8.802 9.388 -1.377 1.00 3.40 O ATOM 951 OD2 ASP A 59 8.015 8.365 -3.138 1.00 43.15 O ATOM 0 H ASP A 59 5.211 9.391 -1.428 1.00 24.51 H new ATOM 0 HA ASP A 59 7.149 11.295 -0.593 1.00 73.14 H new ATOM 0 HB2 ASP A 59 6.312 10.241 -3.328 1.00 62.33 H new ATOM 0 HB3 ASP A 59 7.653 11.344 -3.094 1.00 62.33 H new ATOM 956 N ALA A 60 4.474 12.369 -2.244 1.00 23.12 N ATOM 957 CA ALA A 60 3.623 13.529 -2.572 1.00 23.21 C ATOM 958 C ALA A 60 3.065 14.201 -1.290 1.00 74.55 C ATOM 959 O ALA A 60 2.791 15.406 -1.283 1.00 61.30 O ATOM 960 CB ALA A 60 2.488 13.097 -3.517 1.00 45.50 C ATOM 0 H ALA A 60 4.052 11.474 -2.492 1.00 23.12 H new ATOM 0 HA ALA A 60 4.234 14.273 -3.082 1.00 23.21 H new ATOM 0 HB1 ALA A 60 1.864 13.959 -3.754 1.00 45.50 H new ATOM 0 HB2 ALA A 60 2.913 12.693 -4.436 1.00 45.50 H new ATOM 0 HB3 ALA A 60 1.881 12.333 -3.031 1.00 45.50 H new ATOM 966 N GLU A 61 2.918 13.404 -0.210 1.00 13.03 N ATOM 967 CA GLU A 61 2.512 13.898 1.129 1.00 54.10 C ATOM 968 C GLU A 61 3.701 14.509 1.873 1.00 52.23 C ATOM 969 O GLU A 61 3.501 15.156 2.902 1.00 24.21 O ATOM 970 CB GLU A 61 1.911 12.746 1.987 1.00 3.21 C ATOM 971 CG GLU A 61 0.592 12.171 1.447 1.00 43.22 C ATOM 972 CD GLU A 61 -0.538 13.216 1.373 1.00 11.40 C ATOM 973 OE1 GLU A 61 -1.216 13.462 2.400 1.00 53.44 O ATOM 974 OE2 GLU A 61 -0.755 13.804 0.292 1.00 33.31 O ATOM 0 H GLU A 61 3.077 12.397 -0.239 1.00 13.03 H new ATOM 0 HA GLU A 61 1.754 14.666 0.975 1.00 54.10 H new ATOM 0 HB2 GLU A 61 2.643 11.941 2.055 1.00 3.21 H new ATOM 0 HB3 GLU A 61 1.745 13.113 3.000 1.00 3.21 H new ATOM 0 HG2 GLU A 61 0.763 11.758 0.453 1.00 43.22 H new ATOM 0 HG3 GLU A 61 0.274 11.346 2.084 1.00 43.22 H new ATOM 981 N HIS A 62 4.930 14.288 1.339 1.00 52.31 N ATOM 982 CA HIS A 62 6.201 14.715 1.975 1.00 44.23 C ATOM 983 C HIS A 62 6.416 13.983 3.321 1.00 20.41 C ATOM 984 O HIS A 62 7.141 14.453 4.205 1.00 53.34 O ATOM 985 CB HIS A 62 6.267 16.270 2.114 1.00 25.01 C ATOM 986 CG HIS A 62 6.321 16.986 0.786 1.00 55.12 C ATOM 987 ND1 HIS A 62 7.410 17.720 0.379 1.00 10.20 N ATOM 988 CD2 HIS A 62 5.410 17.086 -0.216 1.00 2.20 C ATOM 989 CE1 HIS A 62 7.177 18.230 -0.813 1.00 52.42 C ATOM 990 NE2 HIS A 62 5.972 17.861 -1.195 1.00 33.33 N ATOM 0 H HIS A 62 5.066 13.806 0.450 1.00 52.31 H new ATOM 0 HA HIS A 62 7.028 14.428 1.325 1.00 44.23 H new ATOM 0 HB2 HIS A 62 5.396 16.616 2.670 1.00 25.01 H new ATOM 0 HB3 HIS A 62 7.146 16.539 2.700 1.00 25.01 H new ATOM 0 HD2 HIS A 62 4.427 16.639 -0.237 1.00 2.20 H new ATOM 0 HE1 HIS A 62 7.859 18.846 -1.381 1.00 52.42 H new ATOM 0 HE2 HIS A 62 5.528 18.112 -2.078 1.00 33.33 H new ATOM 999 N ASP A 63 5.791 12.801 3.426 1.00 3.24 N ATOM 1000 CA ASP A 63 5.918 11.885 4.559 1.00 35.40 C ATOM 1001 C ASP A 63 6.993 10.843 4.227 1.00 0.34 C ATOM 1002 O ASP A 63 6.750 9.890 3.460 1.00 21.22 O ATOM 1003 CB ASP A 63 4.551 11.214 4.841 1.00 33.02 C ATOM 1004 CG ASP A 63 4.605 10.116 5.922 1.00 31.33 C ATOM 1005 OD1 ASP A 63 5.042 10.394 7.063 1.00 0.53 O ATOM 1006 OD2 ASP A 63 4.189 8.971 5.643 1.00 0.53 O ATOM 0 H ASP A 63 5.166 12.450 2.701 1.00 3.24 H new ATOM 0 HA ASP A 63 6.216 12.425 5.458 1.00 35.40 H new ATOM 0 HB2 ASP A 63 3.839 11.979 5.150 1.00 33.02 H new ATOM 0 HB3 ASP A 63 4.172 10.781 3.915 1.00 33.02 H new ATOM 1011 N THR A 64 8.193 11.060 4.782 1.00 75.04 N ATOM 1012 CA THR A 64 9.340 10.167 4.578 1.00 22.51 C ATOM 1013 C THR A 64 9.155 8.853 5.369 1.00 2.52 C ATOM 1014 O THR A 64 9.577 7.802 4.908 1.00 2.21 O ATOM 1015 CB THR A 64 10.695 10.862 4.960 1.00 20.40 C ATOM 1016 OG1 THR A 64 11.808 10.003 4.646 1.00 32.50 O ATOM 1017 CG2 THR A 64 10.741 11.246 6.452 1.00 4.05 C ATOM 0 H THR A 64 8.395 11.858 5.384 1.00 75.04 H new ATOM 0 HA THR A 64 9.385 9.929 3.515 1.00 22.51 H new ATOM 0 HB THR A 64 10.765 11.778 4.373 1.00 20.40 H new ATOM 0 HG1 THR A 64 12.645 10.451 4.888 1.00 32.50 H new ATOM 0 HG21 THR A 64 11.695 11.724 6.675 1.00 4.05 H new ATOM 0 HG22 THR A 64 9.928 11.937 6.675 1.00 4.05 H new ATOM 0 HG23 THR A 64 10.633 10.349 7.062 1.00 4.05 H new ATOM 1025 N ASP A 65 8.462 8.940 6.524 1.00 62.25 N ATOM 1026 CA ASP A 65 8.247 7.807 7.455 1.00 42.31 C ATOM 1027 C ASP A 65 7.493 6.651 6.757 1.00 2.34 C ATOM 1028 O ASP A 65 7.940 5.496 6.775 1.00 1.34 O ATOM 1029 CB ASP A 65 7.466 8.294 8.706 1.00 63.13 C ATOM 1030 CG ASP A 65 7.205 7.180 9.732 1.00 15.24 C ATOM 1031 OD1 ASP A 65 8.110 6.879 10.537 1.00 54.42 O ATOM 1032 OD2 ASP A 65 6.112 6.575 9.707 1.00 1.33 O ATOM 0 H ASP A 65 8.030 9.808 6.842 1.00 62.25 H new ATOM 0 HA ASP A 65 9.219 7.427 7.770 1.00 42.31 H new ATOM 0 HB2 ASP A 65 8.026 9.096 9.186 1.00 63.13 H new ATOM 0 HB3 ASP A 65 6.513 8.717 8.389 1.00 63.13 H new ATOM 1037 N GLY A 66 6.371 7.003 6.113 1.00 2.24 N ATOM 1038 CA GLY A 66 5.530 6.043 5.397 1.00 62.21 C ATOM 1039 C GLY A 66 6.171 5.552 4.112 1.00 13.23 C ATOM 1040 O GLY A 66 6.011 4.384 3.757 1.00 11.35 O ATOM 0 H GLY A 66 6.024 7.962 6.076 1.00 2.24 H new ATOM 0 HA2 GLY A 66 5.325 5.191 6.045 1.00 62.21 H new ATOM 0 HA3 GLY A 66 4.571 6.507 5.166 1.00 62.21 H new ATOM 1044 N ALA A 67 6.896 6.457 3.422 1.00 13.04 N ATOM 1045 CA ALA A 67 7.643 6.115 2.188 1.00 34.34 C ATOM 1046 C ALA A 67 8.720 5.043 2.466 1.00 4.04 C ATOM 1047 O ALA A 67 8.898 4.103 1.686 1.00 5.13 O ATOM 1048 CB ALA A 67 8.284 7.370 1.567 1.00 72.24 C ATOM 0 H ALA A 67 6.982 7.435 3.698 1.00 13.04 H new ATOM 0 HA ALA A 67 6.929 5.703 1.475 1.00 34.34 H new ATOM 0 HB1 ALA A 67 8.826 7.092 0.663 1.00 72.24 H new ATOM 0 HB2 ALA A 67 7.505 8.090 1.316 1.00 72.24 H new ATOM 0 HB3 ALA A 67 8.975 7.817 2.282 1.00 72.24 H new ATOM 1054 N ARG A 68 9.395 5.190 3.615 1.00 71.32 N ATOM 1055 CA ARG A 68 10.440 4.267 4.095 1.00 64.22 C ATOM 1056 C ARG A 68 9.835 2.954 4.612 1.00 1.42 C ATOM 1057 O ARG A 68 10.466 1.901 4.513 1.00 72.10 O ATOM 1058 CB ARG A 68 11.268 4.956 5.208 1.00 74.20 C ATOM 1059 CG ARG A 68 12.204 6.080 4.708 1.00 65.33 C ATOM 1060 CD ARG A 68 12.637 7.027 5.842 1.00 2.34 C ATOM 1061 NE ARG A 68 13.198 6.307 6.998 1.00 33.34 N ATOM 1062 CZ ARG A 68 12.883 6.547 8.281 1.00 44.34 C ATOM 1063 NH1 ARG A 68 11.993 7.492 8.601 1.00 13.05 N ATOM 1064 NH2 ARG A 68 13.459 5.838 9.239 1.00 12.41 N ATOM 0 H ARG A 68 9.228 5.969 4.252 1.00 71.32 H new ATOM 0 HA ARG A 68 11.092 4.020 3.257 1.00 64.22 H new ATOM 0 HB2 ARG A 68 10.584 5.372 5.947 1.00 74.20 H new ATOM 0 HB3 ARG A 68 11.867 4.201 5.718 1.00 74.20 H new ATOM 0 HG2 ARG A 68 13.088 5.637 4.250 1.00 65.33 H new ATOM 0 HG3 ARG A 68 11.697 6.654 3.932 1.00 65.33 H new ATOM 0 HD2 ARG A 68 13.379 7.729 5.461 1.00 2.34 H new ATOM 0 HD3 ARG A 68 11.779 7.615 6.167 1.00 2.34 H new ATOM 0 HE ARG A 68 13.877 5.570 6.810 1.00 33.34 H new ATOM 0 HH11 ARG A 68 11.545 8.040 7.867 1.00 13.05 H new ATOM 0 HH12 ARG A 68 11.762 7.665 9.579 1.00 13.05 H new ATOM 0 HH21 ARG A 68 14.137 5.115 9.000 1.00 12.41 H new ATOM 0 HH22 ARG A 68 13.224 6.015 10.216 1.00 12.41 H new ATOM 1078 N ARG A 69 8.619 3.038 5.177 1.00 61.52 N ATOM 1079 CA ARG A 69 7.864 1.857 5.648 1.00 4.13 C ATOM 1080 C ARG A 69 7.417 0.994 4.447 1.00 12.31 C ATOM 1081 O ARG A 69 7.447 -0.246 4.504 1.00 53.21 O ATOM 1082 CB ARG A 69 6.639 2.315 6.484 1.00 14.41 C ATOM 1083 CG ARG A 69 5.808 1.166 7.094 1.00 41.40 C ATOM 1084 CD ARG A 69 4.620 1.658 7.938 1.00 22.15 C ATOM 1085 NE ARG A 69 3.652 2.461 7.152 1.00 11.24 N ATOM 1086 CZ ARG A 69 3.446 3.789 7.284 1.00 50.13 C ATOM 1087 NH1 ARG A 69 4.147 4.496 8.164 1.00 73.32 N ATOM 1088 NH2 ARG A 69 2.562 4.401 6.511 1.00 60.53 N ATOM 0 H ARG A 69 8.130 3.922 5.321 1.00 61.52 H new ATOM 0 HA ARG A 69 8.510 1.249 6.281 1.00 4.13 H new ATOM 0 HB2 ARG A 69 6.987 2.961 7.290 1.00 14.41 H new ATOM 0 HB3 ARG A 69 5.989 2.919 5.850 1.00 14.41 H new ATOM 0 HG2 ARG A 69 5.436 0.530 6.291 1.00 41.40 H new ATOM 0 HG3 ARG A 69 6.456 0.548 7.716 1.00 41.40 H new ATOM 0 HD2 ARG A 69 4.107 0.799 8.370 1.00 22.15 H new ATOM 0 HD3 ARG A 69 4.993 2.257 8.768 1.00 22.15 H new ATOM 0 HE ARG A 69 3.095 1.969 6.453 1.00 11.24 H new ATOM 0 HH11 ARG A 69 4.847 4.036 8.746 1.00 73.32 H new ATOM 0 HH12 ARG A 69 3.985 5.499 8.257 1.00 73.32 H new ATOM 0 HH21 ARG A 69 2.037 3.869 5.817 1.00 60.53 H new ATOM 0 HH22 ARG A 69 2.406 5.404 6.610 1.00 60.53 H new ATOM 1102 N ALA A 70 7.026 1.683 3.360 1.00 43.13 N ATOM 1103 CA ALA A 70 6.633 1.051 2.086 1.00 43.55 C ATOM 1104 C ALA A 70 7.866 0.466 1.381 1.00 71.00 C ATOM 1105 O ALA A 70 7.782 -0.588 0.759 1.00 12.05 O ATOM 1106 CB ALA A 70 5.899 2.056 1.178 1.00 54.44 C ATOM 0 H ALA A 70 6.973 2.701 3.340 1.00 43.13 H new ATOM 0 HA ALA A 70 5.943 0.236 2.301 1.00 43.55 H new ATOM 0 HB1 ALA A 70 5.619 1.567 0.245 1.00 54.44 H new ATOM 0 HB2 ALA A 70 5.002 2.414 1.683 1.00 54.44 H new ATOM 0 HB3 ALA A 70 6.556 2.899 0.963 1.00 54.44 H new ATOM 1112 N ALA A 71 9.013 1.169 1.519 1.00 45.23 N ATOM 1113 CA ALA A 71 10.322 0.728 0.987 1.00 55.10 C ATOM 1114 C ALA A 71 10.856 -0.505 1.748 1.00 45.34 C ATOM 1115 O ALA A 71 11.522 -1.360 1.161 1.00 42.25 O ATOM 1116 CB ALA A 71 11.350 1.873 1.049 1.00 73.31 C ATOM 0 H ALA A 71 9.056 2.064 2.006 1.00 45.23 H new ATOM 0 HA ALA A 71 10.171 0.444 -0.055 1.00 55.10 H new ATOM 0 HB1 ALA A 71 12.305 1.527 0.653 1.00 73.31 H new ATOM 0 HB2 ALA A 71 10.994 2.714 0.454 1.00 73.31 H new ATOM 0 HB3 ALA A 71 11.480 2.190 2.084 1.00 73.31 H new ATOM 1122 N LYS A 72 10.560 -0.570 3.061 1.00 20.20 N ATOM 1123 CA LYS A 72 10.952 -1.701 3.927 1.00 31.52 C ATOM 1124 C LYS A 72 10.189 -2.970 3.513 1.00 2.31 C ATOM 1125 O LYS A 72 10.776 -4.059 3.395 1.00 31.44 O ATOM 1126 CB LYS A 72 10.668 -1.370 5.416 1.00 50.14 C ATOM 1127 CG LYS A 72 11.044 -2.504 6.396 1.00 25.41 C ATOM 1128 CD LYS A 72 10.715 -2.171 7.861 1.00 75.02 C ATOM 1129 CE LYS A 72 11.020 -3.344 8.803 1.00 75.24 C ATOM 1130 NZ LYS A 72 10.480 -3.117 10.168 1.00 0.51 N ATOM 0 H LYS A 72 10.043 0.159 3.552 1.00 20.20 H new ATOM 0 HA LYS A 72 12.022 -1.875 3.809 1.00 31.52 H new ATOM 0 HB2 LYS A 72 11.220 -0.470 5.689 1.00 50.14 H new ATOM 0 HB3 LYS A 72 9.608 -1.141 5.531 1.00 50.14 H new ATOM 0 HG2 LYS A 72 10.516 -3.413 6.109 1.00 25.41 H new ATOM 0 HG3 LYS A 72 12.110 -2.713 6.308 1.00 25.41 H new ATOM 0 HD2 LYS A 72 11.290 -1.298 8.172 1.00 75.02 H new ATOM 0 HD3 LYS A 72 9.661 -1.905 7.944 1.00 75.02 H new ATOM 0 HE2 LYS A 72 10.594 -4.259 8.392 1.00 75.24 H new ATOM 0 HE3 LYS A 72 12.098 -3.492 8.860 1.00 75.24 H new ATOM 0 HZ1 LYS A 72 10.708 -3.933 10.772 1.00 0.51 H new ATOM 0 HZ2 LYS A 72 10.906 -2.258 10.571 1.00 0.51 H new ATOM 0 HZ3 LYS A 72 9.448 -3.001 10.118 1.00 0.51 H new ATOM 1144 N SER A 73 8.882 -2.804 3.281 1.00 1.24 N ATOM 1145 CA SER A 73 8.002 -3.890 2.829 1.00 61.13 C ATOM 1146 C SER A 73 8.363 -4.309 1.389 1.00 35.04 C ATOM 1147 O SER A 73 8.266 -5.492 1.032 1.00 63.35 O ATOM 1148 CB SER A 73 6.532 -3.449 2.922 1.00 62.42 C ATOM 1149 OG SER A 73 5.653 -4.527 2.707 1.00 3.53 O ATOM 0 H SER A 73 8.403 -1.912 3.401 1.00 1.24 H new ATOM 0 HA SER A 73 8.143 -4.755 3.477 1.00 61.13 H new ATOM 0 HB2 SER A 73 6.343 -3.015 3.904 1.00 62.42 H new ATOM 0 HB3 SER A 73 6.338 -2.669 2.186 1.00 62.42 H new ATOM 0 HG SER A 73 5.293 -4.479 1.797 1.00 3.53 H new ATOM 1155 N LEU A 74 8.794 -3.313 0.581 1.00 44.51 N ATOM 1156 CA LEU A 74 9.334 -3.541 -0.777 1.00 52.34 C ATOM 1157 C LEU A 74 10.617 -4.367 -0.725 1.00 71.43 C ATOM 1158 O LEU A 74 10.818 -5.222 -1.567 1.00 50.30 O ATOM 1159 CB LEU A 74 9.599 -2.196 -1.530 1.00 33.14 C ATOM 1160 CG LEU A 74 8.374 -1.592 -2.279 1.00 55.13 C ATOM 1161 CD1 LEU A 74 8.661 -0.168 -2.795 1.00 1.25 C ATOM 1162 CD2 LEU A 74 7.914 -2.526 -3.422 1.00 23.52 C ATOM 0 H LEU A 74 8.777 -2.330 0.853 1.00 44.51 H new ATOM 0 HA LEU A 74 8.577 -4.097 -1.330 1.00 52.34 H new ATOM 0 HB2 LEU A 74 9.960 -1.462 -0.810 1.00 33.14 H new ATOM 0 HB3 LEU A 74 10.401 -2.356 -2.251 1.00 33.14 H new ATOM 0 HG LEU A 74 7.558 -1.510 -1.562 1.00 55.13 H new ATOM 0 HD11 LEU A 74 7.781 0.216 -3.311 1.00 1.25 H new ATOM 0 HD12 LEU A 74 8.901 0.482 -1.954 1.00 1.25 H new ATOM 0 HD13 LEU A 74 9.504 -0.194 -3.485 1.00 1.25 H new ATOM 0 HD21 LEU A 74 7.057 -2.084 -3.931 1.00 23.52 H new ATOM 0 HD22 LEU A 74 8.729 -2.660 -4.133 1.00 23.52 H new ATOM 0 HD23 LEU A 74 7.630 -3.494 -3.009 1.00 23.52 H new ATOM 1174 N SER A 75 11.463 -4.107 0.283 1.00 42.42 N ATOM 1175 CA SER A 75 12.746 -4.808 0.458 1.00 51.11 C ATOM 1176 C SER A 75 12.501 -6.318 0.657 1.00 72.24 C ATOM 1177 O SER A 75 13.246 -7.141 0.130 1.00 40.31 O ATOM 1178 CB SER A 75 13.543 -4.205 1.641 1.00 75.40 C ATOM 1179 OG SER A 75 14.839 -4.777 1.747 1.00 72.22 O ATOM 0 H SER A 75 11.278 -3.405 1.000 1.00 42.42 H new ATOM 0 HA SER A 75 13.346 -4.676 -0.443 1.00 51.11 H new ATOM 0 HB2 SER A 75 13.631 -3.127 1.509 1.00 75.40 H new ATOM 0 HB3 SER A 75 12.996 -4.369 2.569 1.00 75.40 H new ATOM 0 HG SER A 75 15.314 -4.372 2.503 1.00 72.22 H new ATOM 1185 N GLU A 76 11.417 -6.657 1.380 1.00 30.12 N ATOM 1186 CA GLU A 76 10.974 -8.052 1.588 1.00 41.30 C ATOM 1187 C GLU A 76 10.316 -8.618 0.315 1.00 41.53 C ATOM 1188 O GLU A 76 10.532 -9.784 -0.041 1.00 62.35 O ATOM 1189 CB GLU A 76 9.976 -8.125 2.772 1.00 73.32 C ATOM 1190 CG GLU A 76 10.539 -7.612 4.110 1.00 55.12 C ATOM 1191 CD GLU A 76 9.534 -7.739 5.263 1.00 1.41 C ATOM 1192 OE1 GLU A 76 9.357 -8.866 5.777 1.00 14.23 O ATOM 1193 OE2 GLU A 76 8.906 -6.725 5.649 1.00 65.40 O ATOM 0 H GLU A 76 10.820 -5.969 1.839 1.00 30.12 H new ATOM 0 HA GLU A 76 11.852 -8.655 1.819 1.00 41.30 H new ATOM 0 HB2 GLU A 76 9.088 -7.546 2.519 1.00 73.32 H new ATOM 0 HB3 GLU A 76 9.656 -9.159 2.899 1.00 73.32 H new ATOM 0 HG2 GLU A 76 11.442 -8.170 4.357 1.00 55.12 H new ATOM 0 HG3 GLU A 76 10.830 -6.567 4.000 1.00 55.12 H new ATOM 1200 N ALA A 77 9.515 -7.771 -0.353 1.00 11.42 N ATOM 1201 CA ALA A 77 8.768 -8.143 -1.566 1.00 31.30 C ATOM 1202 C ALA A 77 9.719 -8.470 -2.740 1.00 42.30 C ATOM 1203 O ALA A 77 9.467 -9.407 -3.508 1.00 22.22 O ATOM 1204 CB ALA A 77 7.787 -7.024 -1.957 1.00 63.10 C ATOM 0 H ALA A 77 9.367 -6.804 -0.065 1.00 11.42 H new ATOM 0 HA ALA A 77 8.199 -9.045 -1.343 1.00 31.30 H new ATOM 0 HB1 ALA A 77 7.243 -7.315 -2.856 1.00 63.10 H new ATOM 0 HB2 ALA A 77 7.081 -6.858 -1.143 1.00 63.10 H new ATOM 0 HB3 ALA A 77 8.341 -6.105 -2.150 1.00 63.10 H new ATOM 1210 N TYR A 78 10.826 -7.710 -2.843 1.00 55.42 N ATOM 1211 CA TYR A 78 11.819 -7.885 -3.916 1.00 35.10 C ATOM 1212 C TYR A 78 12.605 -9.190 -3.724 1.00 12.32 C ATOM 1213 O TYR A 78 12.977 -9.809 -4.704 1.00 43.21 O ATOM 1214 CB TYR A 78 12.775 -6.665 -4.029 1.00 61.23 C ATOM 1215 CG TYR A 78 12.118 -5.401 -4.626 1.00 24.00 C ATOM 1216 CD1 TYR A 78 11.383 -5.472 -5.814 1.00 21.12 C ATOM 1217 CD2 TYR A 78 12.231 -4.151 -4.015 1.00 23.12 C ATOM 1218 CE1 TYR A 78 10.788 -4.348 -6.360 1.00 74.03 C ATOM 1219 CE2 TYR A 78 11.634 -3.027 -4.559 1.00 51.20 C ATOM 1220 CZ TYR A 78 10.915 -3.131 -5.728 1.00 74.11 C ATOM 1221 OH TYR A 78 10.319 -2.012 -6.272 1.00 51.13 O ATOM 0 H TYR A 78 11.055 -6.962 -2.188 1.00 55.42 H new ATOM 0 HA TYR A 78 11.273 -7.950 -4.857 1.00 35.10 H new ATOM 0 HB2 TYR A 78 13.161 -6.427 -3.038 1.00 61.23 H new ATOM 0 HB3 TYR A 78 13.630 -6.943 -4.646 1.00 61.23 H new ATOM 0 HD1 TYR A 78 11.278 -6.423 -6.315 1.00 21.12 H new ATOM 0 HD2 TYR A 78 12.796 -4.059 -3.099 1.00 23.12 H new ATOM 0 HE1 TYR A 78 10.226 -4.425 -7.279 1.00 74.03 H new ATOM 0 HE2 TYR A 78 11.732 -2.070 -4.067 1.00 51.20 H new ATOM 0 HH TYR A 78 10.503 -1.235 -5.704 1.00 51.13 H new ATOM 1231 N GLN A 79 12.806 -9.615 -2.460 1.00 64.34 N ATOM 1232 CA GLN A 79 13.479 -10.908 -2.131 1.00 31.52 C ATOM 1233 C GLN A 79 12.717 -12.097 -2.740 1.00 24.12 C ATOM 1234 O GLN A 79 13.313 -13.086 -3.176 1.00 4.32 O ATOM 1235 CB GLN A 79 13.554 -11.118 -0.596 1.00 2.13 C ATOM 1236 CG GLN A 79 14.364 -10.069 0.173 1.00 11.31 C ATOM 1237 CD GLN A 79 14.238 -10.210 1.698 1.00 40.35 C ATOM 1238 OE1 GLN A 79 14.076 -11.313 2.230 1.00 74.14 O ATOM 1239 NE2 GLN A 79 14.265 -9.095 2.402 1.00 41.35 N ATOM 0 H GLN A 79 12.513 -9.085 -1.639 1.00 64.34 H new ATOM 0 HA GLN A 79 14.484 -10.860 -2.549 1.00 31.52 H new ATOM 0 HB2 GLN A 79 12.539 -11.132 -0.198 1.00 2.13 H new ATOM 0 HB3 GLN A 79 13.986 -12.100 -0.402 1.00 2.13 H new ATOM 0 HG2 GLN A 79 15.414 -10.151 -0.108 1.00 11.31 H new ATOM 0 HG3 GLN A 79 14.032 -9.074 -0.123 1.00 11.31 H new ATOM 0 HE21 GLN A 79 14.401 -8.199 1.933 1.00 41.35 H new ATOM 0 HE22 GLN A 79 14.150 -9.129 3.415 1.00 41.35 H new ATOM 1248 N LYS A 80 11.382 -11.964 -2.740 1.00 42.34 N ATOM 1249 CA LYS A 80 10.444 -12.994 -3.216 1.00 33.14 C ATOM 1250 C LYS A 80 10.274 -12.951 -4.751 1.00 64.11 C ATOM 1251 O LYS A 80 9.609 -13.817 -5.330 1.00 24.25 O ATOM 1252 CB LYS A 80 9.072 -12.789 -2.515 1.00 15.35 C ATOM 1253 CG LYS A 80 9.156 -12.801 -0.978 1.00 13.42 C ATOM 1254 CD LYS A 80 7.793 -12.618 -0.291 1.00 52.21 C ATOM 1255 CE LYS A 80 7.899 -12.768 1.235 1.00 61.24 C ATOM 1256 NZ LYS A 80 6.572 -12.714 1.883 1.00 71.43 N ATOM 0 H LYS A 80 10.915 -11.122 -2.403 1.00 42.34 H new ATOM 0 HA LYS A 80 10.850 -13.974 -2.966 1.00 33.14 H new ATOM 0 HB2 LYS A 80 8.646 -11.840 -2.840 1.00 15.35 H new ATOM 0 HB3 LYS A 80 8.387 -13.573 -2.839 1.00 15.35 H new ATOM 0 HG2 LYS A 80 9.595 -13.744 -0.653 1.00 13.42 H new ATOM 0 HG3 LYS A 80 9.828 -12.007 -0.652 1.00 13.42 H new ATOM 0 HD2 LYS A 80 7.393 -11.633 -0.533 1.00 52.21 H new ATOM 0 HD3 LYS A 80 7.088 -13.352 -0.680 1.00 52.21 H new ATOM 0 HE2 LYS A 80 8.383 -13.715 1.475 1.00 61.24 H new ATOM 0 HE3 LYS A 80 8.532 -11.976 1.635 1.00 61.24 H new ATOM 0 HZ1 LYS A 80 6.692 -12.614 2.911 1.00 71.43 H new ATOM 0 HZ2 LYS A 80 6.039 -11.900 1.515 1.00 71.43 H new ATOM 0 HZ3 LYS A 80 6.050 -13.590 1.679 1.00 71.43 H new ATOM 1270 N VAL A 81 10.871 -11.930 -5.393 1.00 3.04 N ATOM 1271 CA VAL A 81 10.767 -11.701 -6.843 1.00 33.12 C ATOM 1272 C VAL A 81 12.178 -11.771 -7.479 1.00 2.22 C ATOM 1273 O VAL A 81 12.540 -12.801 -8.044 1.00 31.22 O ATOM 1274 CB VAL A 81 10.054 -10.322 -7.145 1.00 11.31 C ATOM 1275 CG1 VAL A 81 9.988 -10.021 -8.665 1.00 73.12 C ATOM 1276 CG2 VAL A 81 8.640 -10.292 -6.510 1.00 33.40 C ATOM 0 H VAL A 81 11.444 -11.235 -4.914 1.00 3.04 H new ATOM 0 HA VAL A 81 10.150 -12.481 -7.289 1.00 33.12 H new ATOM 0 HB VAL A 81 10.656 -9.535 -6.691 1.00 11.31 H new ATOM 0 HG11 VAL A 81 9.490 -9.065 -8.825 1.00 73.12 H new ATOM 0 HG12 VAL A 81 10.998 -9.977 -9.071 1.00 73.12 H new ATOM 0 HG13 VAL A 81 9.429 -10.810 -9.168 1.00 73.12 H new ATOM 0 HG21 VAL A 81 8.164 -9.336 -6.728 1.00 33.40 H new ATOM 0 HG22 VAL A 81 8.038 -11.100 -6.925 1.00 33.40 H new ATOM 0 HG23 VAL A 81 8.723 -10.419 -5.431 1.00 33.40 H new