USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 365 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 40 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 42 MET CE :methyl -110:sc= -0.0465 (180deg=-3.09!) USER MOD Set 2.1: A 10 CYS SG : rot 90:sc= -0.123 USER MOD Set 2.2: A 13 CYS SG : rot -136:sc= -0.755 USER MOD Set 2.3: A 43 CYS SG : rot 137:sc= -0.96 USER MOD Set 2.4: A 46 CYS SG : rot -124:sc= -3.76! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -174:sc= 1.2 USER MOD Single : A 17 TYR OH : rot -144:sc= -0.0432 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 135:sc= -0.196 (180deg=-1.08) USER MOD Single : A 32 THR OG1 : rot 87:sc= 1.22 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 144:sc= -3.28 USER MOD Single : A 50 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0572) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= -3.27 K(o=-3.3,f=-0.62) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 7 -13.304 -14.893 9.024 1.00 0.00 N ATOM 89 CA LYS A 7 -12.349 -14.715 7.894 1.00 0.00 C ATOM 90 C LYS A 7 -11.215 -13.778 8.314 1.00 0.00 C ATOM 91 O LYS A 7 -11.442 -12.736 8.895 1.00 0.00 O ATOM 92 CB LYS A 7 -13.175 -14.083 6.774 1.00 0.00 C ATOM 93 CG LYS A 7 -12.859 -14.780 5.449 1.00 0.00 C ATOM 94 CD LYS A 7 -13.591 -16.123 5.389 1.00 0.00 C ATOM 95 CE LYS A 7 -15.081 -15.882 5.139 1.00 0.00 C ATOM 96 NZ LYS A 7 -15.776 -16.943 5.921 1.00 0.00 N ATOM 0 HA LYS A 7 -11.893 -15.655 7.583 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -14.238 -14.170 6.998 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -12.952 -13.019 6.699 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.164 -14.150 4.613 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -11.784 -14.935 5.355 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.174 -16.741 4.594 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -13.452 -16.667 6.323 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -15.381 -14.887 5.468 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.320 -15.952 4.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.804 -16.845 5.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.475 -17.879 5.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -15.534 -16.847 6.928 1.00 0.00 H new ATOM 110 N TYR A 8 -9.995 -14.139 8.028 1.00 0.00 N ATOM 111 CA TYR A 8 -8.851 -13.262 8.414 1.00 0.00 C ATOM 112 C TYR A 8 -8.107 -12.804 7.157 1.00 0.00 C ATOM 113 O TYR A 8 -7.851 -13.582 6.259 1.00 0.00 O ATOM 114 CB TYR A 8 -7.943 -14.138 9.281 1.00 0.00 C ATOM 115 CG TYR A 8 -8.429 -14.122 10.711 1.00 0.00 C ATOM 116 CD1 TYR A 8 -9.711 -14.592 11.020 1.00 0.00 C ATOM 117 CD2 TYR A 8 -7.596 -13.640 11.730 1.00 0.00 C ATOM 118 CE1 TYR A 8 -10.160 -14.584 12.346 1.00 0.00 C ATOM 119 CE2 TYR A 8 -8.046 -13.632 13.056 1.00 0.00 C ATOM 120 CZ TYR A 8 -9.328 -14.104 13.363 1.00 0.00 C ATOM 121 OH TYR A 8 -9.772 -14.094 14.671 1.00 0.00 O ATOM 0 H TYR A 8 -9.740 -15.000 7.545 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.175 -12.368 8.947 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.937 -15.160 8.901 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.917 -13.774 9.232 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -10.354 -14.961 10.235 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.608 -13.275 11.493 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.149 -14.948 12.584 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.404 -13.262 13.842 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.071 -13.731 15.252 1.00 0.00 H new ATOM 131 N GLU A 9 -7.759 -11.551 7.080 1.00 0.00 N ATOM 132 CA GLU A 9 -7.034 -11.057 5.873 1.00 0.00 C ATOM 133 C GLU A 9 -5.538 -10.919 6.164 1.00 0.00 C ATOM 134 O GLU A 9 -5.135 -10.417 7.195 1.00 0.00 O ATOM 135 CB GLU A 9 -7.655 -9.693 5.559 1.00 0.00 C ATOM 136 CG GLU A 9 -7.565 -8.784 6.787 1.00 0.00 C ATOM 137 CD GLU A 9 -6.989 -7.428 6.376 1.00 0.00 C ATOM 138 OE1 GLU A 9 -7.763 -6.578 5.967 1.00 0.00 O ATOM 139 OE2 GLU A 9 -5.785 -7.262 6.476 1.00 0.00 O ATOM 0 H GLU A 9 -7.943 -10.849 7.796 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.125 -11.745 5.032 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.138 -9.233 4.717 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.697 -9.817 5.264 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.553 -8.653 7.229 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.934 -9.244 7.548 1.00 0.00 H new ATOM 146 N CYS A 10 -4.708 -11.363 5.258 1.00 0.00 N ATOM 147 CA CYS A 10 -3.237 -11.260 5.477 1.00 0.00 C ATOM 148 C CYS A 10 -2.763 -9.833 5.217 1.00 0.00 C ATOM 149 O CYS A 10 -2.793 -9.356 4.100 1.00 0.00 O ATOM 150 CB CYS A 10 -2.613 -12.197 4.445 1.00 0.00 C ATOM 151 SG CYS A 10 -0.937 -12.649 4.952 1.00 0.00 S ATOM 0 H CYS A 10 -4.986 -11.793 4.376 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.962 -11.520 6.499 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.224 -13.094 4.340 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.588 -11.712 3.469 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.979 -13.728 5.675 1.00 0.00 H new ATOM 156 N GLU A 11 -2.303 -9.150 6.226 1.00 0.00 N ATOM 157 CA GLU A 11 -1.805 -7.766 6.002 1.00 0.00 C ATOM 158 C GLU A 11 -0.483 -7.815 5.228 1.00 0.00 C ATOM 159 O GLU A 11 0.025 -6.806 4.780 1.00 0.00 O ATOM 160 CB GLU A 11 -1.580 -7.198 7.400 1.00 0.00 C ATOM 161 CG GLU A 11 -2.505 -5.999 7.621 1.00 0.00 C ATOM 162 CD GLU A 11 -1.838 -5.003 8.574 1.00 0.00 C ATOM 163 OE1 GLU A 11 -0.638 -5.108 8.766 1.00 0.00 O ATOM 164 OE2 GLU A 11 -2.540 -4.152 9.094 1.00 0.00 O ATOM 0 H GLU A 11 -2.250 -9.486 7.188 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.501 -7.158 5.423 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.775 -7.964 8.151 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.540 -6.894 7.517 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.724 -5.516 6.669 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.456 -6.333 8.035 1.00 0.00 H new ATOM 171 N ALA A 12 0.082 -8.986 5.082 1.00 0.00 N ATOM 172 CA ALA A 12 1.377 -9.111 4.355 1.00 0.00 C ATOM 173 C ALA A 12 1.165 -9.224 2.840 1.00 0.00 C ATOM 174 O ALA A 12 1.921 -8.670 2.067 1.00 0.00 O ATOM 175 CB ALA A 12 2.005 -10.394 4.901 1.00 0.00 C ATOM 0 H ALA A 12 -0.300 -9.863 5.437 1.00 0.00 H new ATOM 0 HA ALA A 12 2.008 -8.235 4.506 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.967 -10.563 4.417 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.152 -10.298 5.977 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.344 -11.237 4.699 1.00 0.00 H new ATOM 181 N CYS A 13 0.163 -9.944 2.395 1.00 0.00 N ATOM 182 CA CYS A 13 -0.037 -10.074 0.921 1.00 0.00 C ATOM 183 C CYS A 13 -1.458 -9.661 0.506 1.00 0.00 C ATOM 184 O CYS A 13 -1.662 -9.094 -0.548 1.00 0.00 O ATOM 185 CB CYS A 13 0.256 -11.554 0.609 1.00 0.00 C ATOM 186 SG CYS A 13 -1.125 -12.620 1.112 1.00 0.00 S ATOM 0 H CYS A 13 -0.513 -10.438 2.978 1.00 0.00 H new ATOM 0 HA CYS A 13 0.620 -9.412 0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.440 -11.673 -0.459 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.164 -11.864 1.126 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.662 -13.672 1.720 1.00 0.00 H new ATOM 191 N GLY A 14 -2.437 -9.935 1.322 1.00 0.00 N ATOM 192 CA GLY A 14 -3.832 -9.547 0.961 1.00 0.00 C ATOM 193 C GLY A 14 -4.687 -10.802 0.770 1.00 0.00 C ATOM 194 O GLY A 14 -5.701 -10.780 0.100 1.00 0.00 O ATOM 0 H GLY A 14 -2.334 -10.409 2.220 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.259 -8.921 1.744 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.829 -8.955 0.046 1.00 0.00 H new ATOM 198 N TYR A 15 -4.286 -11.893 1.356 1.00 0.00 N ATOM 199 CA TYR A 15 -5.069 -13.154 1.220 1.00 0.00 C ATOM 200 C TYR A 15 -6.208 -13.173 2.245 1.00 0.00 C ATOM 201 O TYR A 15 -6.273 -12.342 3.129 1.00 0.00 O ATOM 202 CB TYR A 15 -4.057 -14.273 1.500 1.00 0.00 C ATOM 203 CG TYR A 15 -4.769 -15.602 1.625 1.00 0.00 C ATOM 204 CD1 TYR A 15 -5.048 -16.360 0.481 1.00 0.00 C ATOM 205 CD2 TYR A 15 -5.148 -16.075 2.887 1.00 0.00 C ATOM 206 CE1 TYR A 15 -5.706 -17.590 0.601 1.00 0.00 C ATOM 207 CE2 TYR A 15 -5.805 -17.304 3.006 1.00 0.00 C ATOM 208 CZ TYR A 15 -6.085 -18.062 1.863 1.00 0.00 C ATOM 209 OH TYR A 15 -6.733 -19.275 1.980 1.00 0.00 O ATOM 0 H TYR A 15 -3.444 -11.968 1.927 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.529 -13.263 0.238 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -3.323 -14.320 0.695 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.510 -14.057 2.418 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.756 -15.996 -0.493 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -4.933 -15.490 3.769 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.921 -18.175 -0.281 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.096 -17.668 3.980 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.009 -19.410 2.911 1.00 0.00 H new ATOM 219 N ILE A 16 -7.106 -14.114 2.132 1.00 0.00 N ATOM 220 CA ILE A 16 -8.238 -14.181 3.100 1.00 0.00 C ATOM 221 C ILE A 16 -8.406 -15.609 3.620 1.00 0.00 C ATOM 222 O ILE A 16 -8.736 -16.515 2.880 1.00 0.00 O ATOM 223 CB ILE A 16 -9.465 -13.758 2.297 1.00 0.00 C ATOM 224 CG1 ILE A 16 -9.244 -12.348 1.741 1.00 0.00 C ATOM 225 CG2 ILE A 16 -10.702 -13.782 3.198 1.00 0.00 C ATOM 226 CD1 ILE A 16 -9.178 -11.335 2.888 1.00 0.00 C ATOM 0 H ILE A 16 -7.105 -14.838 1.413 1.00 0.00 H new ATOM 0 HA ILE A 16 -8.077 -13.544 3.970 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.619 -14.450 1.469 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.320 -12.317 1.164 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -10.054 -12.086 1.060 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.577 -13.480 2.623 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.852 -14.791 3.583 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.559 -13.093 4.030 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -9.021 -10.336 2.482 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -10.114 -11.357 3.447 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.353 -11.591 3.552 1.00 0.00 H new ATOM 238 N TYR A 17 -8.188 -15.815 4.887 1.00 0.00 N ATOM 239 CA TYR A 17 -8.341 -17.188 5.452 1.00 0.00 C ATOM 240 C TYR A 17 -9.824 -17.510 5.661 1.00 0.00 C ATOM 241 O TYR A 17 -10.581 -16.704 6.166 1.00 0.00 O ATOM 242 CB TYR A 17 -7.602 -17.168 6.795 1.00 0.00 C ATOM 243 CG TYR A 17 -7.870 -18.462 7.538 1.00 0.00 C ATOM 244 CD1 TYR A 17 -7.298 -19.659 7.090 1.00 0.00 C ATOM 245 CD2 TYR A 17 -8.704 -18.466 8.665 1.00 0.00 C ATOM 246 CE1 TYR A 17 -7.559 -20.856 7.766 1.00 0.00 C ATOM 247 CE2 TYR A 17 -8.962 -19.665 9.343 1.00 0.00 C ATOM 248 CZ TYR A 17 -8.390 -20.859 8.892 1.00 0.00 C ATOM 249 OH TYR A 17 -8.647 -22.041 9.557 1.00 0.00 O ATOM 0 H TYR A 17 -7.911 -15.097 5.556 1.00 0.00 H new ATOM 0 HA TYR A 17 -7.937 -17.949 4.784 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.531 -17.045 6.631 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.933 -16.318 7.392 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.655 -19.658 6.222 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.148 -17.544 9.011 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.119 -21.779 7.418 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.602 -19.667 10.213 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.571 -22.039 9.882 1.00 0.00 H new ATOM 259 N GLU A 18 -10.234 -18.690 5.290 1.00 0.00 N ATOM 260 CA GLU A 18 -11.658 -19.084 5.476 1.00 0.00 C ATOM 261 C GLU A 18 -11.741 -20.245 6.478 1.00 0.00 C ATOM 262 O GLU A 18 -11.327 -21.346 6.174 1.00 0.00 O ATOM 263 CB GLU A 18 -12.129 -19.529 4.091 1.00 0.00 C ATOM 264 CG GLU A 18 -11.928 -18.386 3.095 1.00 0.00 C ATOM 265 CD GLU A 18 -11.356 -18.940 1.789 1.00 0.00 C ATOM 266 OE1 GLU A 18 -11.648 -20.083 1.476 1.00 0.00 O ATOM 267 OE2 GLU A 18 -10.635 -18.215 1.126 1.00 0.00 O ATOM 0 H GLU A 18 -9.641 -19.402 4.864 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.273 -18.274 5.868 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.571 -20.408 3.770 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -13.180 -19.815 4.127 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.877 -17.885 2.905 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -11.252 -17.640 3.513 1.00 0.00 H new ATOM 274 N PRO A 19 -12.266 -19.966 7.647 1.00 0.00 N ATOM 275 CA PRO A 19 -12.383 -21.013 8.692 1.00 0.00 C ATOM 276 C PRO A 19 -13.417 -22.071 8.303 1.00 0.00 C ATOM 277 O PRO A 19 -13.078 -23.190 7.972 1.00 0.00 O ATOM 278 CB PRO A 19 -12.815 -20.239 9.934 1.00 0.00 C ATOM 279 CG PRO A 19 -13.454 -18.987 9.422 1.00 0.00 C ATOM 280 CD PRO A 19 -12.797 -18.671 8.102 1.00 0.00 C ATOM 0 HA PRO A 19 -11.454 -21.563 8.845 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -13.515 -20.820 10.535 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -11.961 -20.011 10.572 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.528 -19.125 9.296 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -13.318 -18.167 10.127 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -13.512 -18.260 7.389 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -12.003 -17.933 8.218 1.00 0.00 H new ATOM 288 N GLU A 20 -14.671 -21.725 8.349 1.00 0.00 N ATOM 289 CA GLU A 20 -15.748 -22.700 7.991 1.00 0.00 C ATOM 290 C GLU A 20 -15.393 -23.467 6.710 1.00 0.00 C ATOM 291 O GLU A 20 -15.821 -24.587 6.508 1.00 0.00 O ATOM 292 CB GLU A 20 -16.993 -21.841 7.771 1.00 0.00 C ATOM 293 CG GLU A 20 -18.188 -22.486 8.476 1.00 0.00 C ATOM 294 CD GLU A 20 -19.164 -21.395 8.924 1.00 0.00 C ATOM 295 OE1 GLU A 20 -19.773 -20.781 8.063 1.00 0.00 O ATOM 296 OE2 GLU A 20 -19.286 -21.191 10.121 1.00 0.00 O ATOM 0 H GLU A 20 -15.004 -20.800 8.621 1.00 0.00 H new ATOM 0 HA GLU A 20 -15.892 -23.450 8.768 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.828 -20.836 8.159 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.196 -21.742 6.705 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -18.688 -23.183 7.804 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -17.849 -23.062 9.337 1.00 0.00 H new ATOM 303 N LYS A 21 -14.610 -22.877 5.849 1.00 0.00 N ATOM 304 CA LYS A 21 -14.226 -23.577 4.590 1.00 0.00 C ATOM 305 C LYS A 21 -12.843 -24.217 4.743 1.00 0.00 C ATOM 306 O LYS A 21 -12.509 -25.165 4.061 1.00 0.00 O ATOM 307 CB LYS A 21 -14.199 -22.485 3.520 1.00 0.00 C ATOM 308 CG LYS A 21 -14.139 -23.132 2.134 1.00 0.00 C ATOM 309 CD LYS A 21 -15.379 -22.735 1.330 1.00 0.00 C ATOM 310 CE LYS A 21 -15.328 -21.238 1.023 1.00 0.00 C ATOM 311 NZ LYS A 21 -16.410 -21.017 0.023 1.00 0.00 N ATOM 0 H LYS A 21 -14.220 -21.941 5.962 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.920 -24.378 4.334 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -15.087 -21.858 3.602 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.336 -21.836 3.668 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.237 -22.814 1.611 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.087 -24.217 2.229 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.423 -23.306 0.403 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -16.282 -22.971 1.893 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.493 -20.644 1.922 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.356 -20.949 0.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.440 -20.011 -0.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.222 -21.590 -0.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -17.324 -21.295 0.434 1.00 0.00 H new ATOM 325 N GLY A 22 -12.036 -23.708 5.634 1.00 0.00 N ATOM 326 CA GLY A 22 -10.679 -24.291 5.829 1.00 0.00 C ATOM 327 C GLY A 22 -9.737 -23.774 4.740 1.00 0.00 C ATOM 328 O GLY A 22 -10.156 -23.430 3.652 1.00 0.00 O ATOM 0 H GLY A 22 -12.258 -22.914 6.235 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.295 -24.023 6.813 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.731 -25.379 5.792 1.00 0.00 H new ATOM 332 N ASP A 23 -8.465 -23.725 5.024 1.00 0.00 N ATOM 333 CA ASP A 23 -7.490 -23.240 4.008 1.00 0.00 C ATOM 334 C ASP A 23 -7.090 -24.393 3.091 1.00 0.00 C ATOM 335 O ASP A 23 -5.940 -24.777 3.023 1.00 0.00 O ATOM 336 CB ASP A 23 -6.287 -22.743 4.808 1.00 0.00 C ATOM 337 CG ASP A 23 -5.941 -21.318 4.373 1.00 0.00 C ATOM 338 OD1 ASP A 23 -6.860 -20.535 4.198 1.00 0.00 O ATOM 339 OD2 ASP A 23 -4.764 -21.033 4.222 1.00 0.00 O ATOM 0 H ASP A 23 -8.058 -24.001 5.918 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.902 -22.452 3.377 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.511 -22.765 5.874 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.433 -23.401 4.648 1.00 0.00 H new ATOM 344 N LYS A 24 -8.039 -24.953 2.394 1.00 0.00 N ATOM 345 CA LYS A 24 -7.740 -26.095 1.478 1.00 0.00 C ATOM 346 C LYS A 24 -6.489 -25.812 0.639 1.00 0.00 C ATOM 347 O LYS A 24 -5.787 -26.716 0.230 1.00 0.00 O ATOM 348 CB LYS A 24 -8.969 -26.205 0.579 1.00 0.00 C ATOM 349 CG LYS A 24 -9.380 -27.672 0.457 1.00 0.00 C ATOM 350 CD LYS A 24 -9.714 -27.987 -1.002 1.00 0.00 C ATOM 351 CE LYS A 24 -8.459 -28.498 -1.715 1.00 0.00 C ATOM 352 NZ LYS A 24 -8.201 -29.842 -1.121 1.00 0.00 N ATOM 0 H LYS A 24 -9.018 -24.668 2.418 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.542 -27.015 2.027 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.790 -25.619 0.993 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.750 -25.794 -0.407 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.573 -28.317 0.804 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.244 -27.873 1.091 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.504 -28.737 -1.052 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.090 -27.094 -1.501 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.616 -28.565 -2.792 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.614 -27.827 -1.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.981 -30.520 -1.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.396 -29.783 -0.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.046 -30.161 -0.605 1.00 0.00 H new ATOM 366 N PHE A 25 -6.202 -24.566 0.384 1.00 0.00 N ATOM 367 CA PHE A 25 -4.994 -24.233 -0.423 1.00 0.00 C ATOM 368 C PHE A 25 -3.733 -24.420 0.425 1.00 0.00 C ATOM 369 O PHE A 25 -2.668 -24.708 -0.085 1.00 0.00 O ATOM 370 CB PHE A 25 -5.166 -22.766 -0.814 1.00 0.00 C ATOM 371 CG PHE A 25 -4.856 -22.601 -2.282 1.00 0.00 C ATOM 372 CD1 PHE A 25 -5.495 -23.412 -3.228 1.00 0.00 C ATOM 373 CD2 PHE A 25 -3.931 -21.636 -2.699 1.00 0.00 C ATOM 374 CE1 PHE A 25 -5.207 -23.260 -4.589 1.00 0.00 C ATOM 375 CE2 PHE A 25 -3.645 -21.483 -4.061 1.00 0.00 C ATOM 376 CZ PHE A 25 -4.282 -22.295 -5.006 1.00 0.00 C ATOM 0 H PHE A 25 -6.750 -23.765 0.698 1.00 0.00 H new ATOM 0 HA PHE A 25 -4.890 -24.874 -1.298 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -6.185 -22.440 -0.607 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.503 -22.139 -0.218 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.210 -24.155 -2.907 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.438 -21.010 -1.970 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -5.698 -23.887 -5.318 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.932 -20.738 -4.382 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.060 -22.177 -6.056 1.00 0.00 H new ATOM 386 N ALA A 26 -3.846 -24.263 1.715 1.00 0.00 N ATOM 387 CA ALA A 26 -2.657 -24.435 2.599 1.00 0.00 C ATOM 388 C ALA A 26 -2.637 -25.849 3.183 1.00 0.00 C ATOM 389 O ALA A 26 -1.593 -26.393 3.485 1.00 0.00 O ATOM 390 CB ALA A 26 -2.833 -23.400 3.710 1.00 0.00 C ATOM 0 H ALA A 26 -4.712 -24.022 2.197 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.719 -24.298 2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.994 -23.464 4.403 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.868 -22.401 3.275 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.762 -23.595 4.245 1.00 0.00 H new ATOM 396 N GLY A 27 -3.785 -26.450 3.339 1.00 0.00 N ATOM 397 CA GLY A 27 -3.832 -27.831 3.897 1.00 0.00 C ATOM 398 C GLY A 27 -4.692 -27.858 5.166 1.00 0.00 C ATOM 399 O GLY A 27 -4.533 -28.716 6.012 1.00 0.00 O ATOM 0 H GLY A 27 -4.691 -26.045 3.104 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.242 -28.517 3.156 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.823 -28.174 4.125 1.00 0.00 H new ATOM 403 N ILE A 28 -5.605 -26.936 5.308 1.00 0.00 N ATOM 404 CA ILE A 28 -6.470 -26.928 6.522 1.00 0.00 C ATOM 405 C ILE A 28 -7.928 -27.221 6.122 1.00 0.00 C ATOM 406 O ILE A 28 -8.454 -26.591 5.226 1.00 0.00 O ATOM 407 CB ILE A 28 -6.325 -25.512 7.094 1.00 0.00 C ATOM 408 CG1 ILE A 28 -4.930 -25.349 7.698 1.00 0.00 C ATOM 409 CG2 ILE A 28 -7.378 -25.276 8.183 1.00 0.00 C ATOM 410 CD1 ILE A 28 -4.418 -23.933 7.423 1.00 0.00 C ATOM 0 H ILE A 28 -5.789 -26.190 4.638 1.00 0.00 H new ATOM 0 HA ILE A 28 -6.187 -27.686 7.253 1.00 0.00 H new ATOM 0 HB ILE A 28 -6.468 -24.787 6.293 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.963 -25.533 8.772 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.248 -26.084 7.269 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.268 -24.268 8.584 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.375 -25.390 7.756 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -7.241 -26.002 8.985 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.423 -23.816 7.853 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.370 -23.766 6.347 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -5.096 -23.207 7.873 1.00 0.00 H new ATOM 422 N PRO A 29 -8.533 -28.175 6.792 1.00 0.00 N ATOM 423 CA PRO A 29 -9.938 -28.543 6.481 1.00 0.00 C ATOM 424 C PRO A 29 -10.905 -27.465 6.988 1.00 0.00 C ATOM 425 O PRO A 29 -10.509 -26.569 7.706 1.00 0.00 O ATOM 426 CB PRO A 29 -10.144 -29.851 7.237 1.00 0.00 C ATOM 427 CG PRO A 29 -9.153 -29.812 8.357 1.00 0.00 C ATOM 428 CD PRO A 29 -7.982 -28.990 7.886 1.00 0.00 C ATOM 0 HA PRO A 29 -10.125 -28.639 5.411 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -11.163 -29.932 7.615 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -9.974 -30.712 6.590 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -9.598 -29.372 9.249 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -8.834 -30.819 8.624 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.585 -28.366 8.687 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -7.165 -29.622 7.539 1.00 0.00 H new ATOM 436 N PRO A 30 -12.151 -27.588 6.599 1.00 0.00 N ATOM 437 CA PRO A 30 -13.178 -26.607 7.028 1.00 0.00 C ATOM 438 C PRO A 30 -13.521 -26.815 8.503 1.00 0.00 C ATOM 439 O PRO A 30 -12.802 -27.465 9.235 1.00 0.00 O ATOM 440 CB PRO A 30 -14.379 -26.930 6.147 1.00 0.00 C ATOM 441 CG PRO A 30 -14.202 -28.365 5.771 1.00 0.00 C ATOM 442 CD PRO A 30 -12.720 -28.633 5.735 1.00 0.00 C ATOM 0 HA PRO A 30 -12.850 -25.572 6.928 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -15.316 -26.774 6.682 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -14.406 -26.290 5.265 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -14.694 -29.016 6.494 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -14.654 -28.568 4.800 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.485 -29.630 6.107 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -12.327 -28.570 4.720 1.00 0.00 H new ATOM 450 N GLY A 31 -14.619 -26.268 8.942 1.00 0.00 N ATOM 451 CA GLY A 31 -15.025 -26.426 10.371 1.00 0.00 C ATOM 452 C GLY A 31 -13.841 -26.099 11.289 1.00 0.00 C ATOM 453 O GLY A 31 -13.673 -26.693 12.335 1.00 0.00 O ATOM 0 H GLY A 31 -15.258 -25.715 8.371 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -15.863 -25.766 10.595 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -15.365 -27.446 10.551 1.00 0.00 H new ATOM 457 N THR A 32 -13.018 -25.163 10.902 1.00 0.00 N ATOM 458 CA THR A 32 -11.847 -24.807 11.753 1.00 0.00 C ATOM 459 C THR A 32 -11.656 -23.283 11.785 1.00 0.00 C ATOM 460 O THR A 32 -11.362 -22.682 10.771 1.00 0.00 O ATOM 461 CB THR A 32 -10.652 -25.477 11.074 1.00 0.00 C ATOM 462 OG1 THR A 32 -10.887 -26.875 10.981 1.00 0.00 O ATOM 463 CG2 THR A 32 -9.389 -25.222 11.897 1.00 0.00 C ATOM 0 H THR A 32 -13.105 -24.631 10.036 1.00 0.00 H new ATOM 0 HA THR A 32 -11.972 -25.134 12.785 1.00 0.00 H new ATOM 0 HB THR A 32 -10.520 -25.064 10.074 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.386 -27.069 10.160 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.537 -25.700 11.413 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.211 -24.149 11.968 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.517 -25.636 12.897 1.00 0.00 H new ATOM 471 N PRO A 33 -11.827 -22.702 12.949 1.00 0.00 N ATOM 472 CA PRO A 33 -11.663 -21.233 13.088 1.00 0.00 C ATOM 473 C PRO A 33 -10.186 -20.847 12.990 1.00 0.00 C ATOM 474 O PRO A 33 -9.310 -21.597 13.372 1.00 0.00 O ATOM 475 CB PRO A 33 -12.208 -20.940 14.483 1.00 0.00 C ATOM 476 CG PRO A 33 -12.054 -22.225 15.234 1.00 0.00 C ATOM 477 CD PRO A 33 -12.184 -23.337 14.227 1.00 0.00 C ATOM 0 HA PRO A 33 -12.176 -20.671 12.308 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -11.654 -20.133 14.962 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -13.252 -20.629 14.442 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.086 -22.267 15.733 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.816 -22.314 16.008 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.517 -24.167 14.460 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -13.197 -23.739 14.204 1.00 0.00 H new ATOM 485 N PHE A 34 -9.907 -19.680 12.480 1.00 0.00 N ATOM 486 CA PHE A 34 -8.490 -19.234 12.353 1.00 0.00 C ATOM 487 C PHE A 34 -7.763 -19.384 13.696 1.00 0.00 C ATOM 488 O PHE A 34 -6.563 -19.571 13.744 1.00 0.00 O ATOM 489 CB PHE A 34 -8.586 -17.760 11.936 1.00 0.00 C ATOM 490 CG PHE A 34 -7.223 -17.110 12.002 1.00 0.00 C ATOM 491 CD1 PHE A 34 -6.735 -16.636 13.225 1.00 0.00 C ATOM 492 CD2 PHE A 34 -6.448 -16.983 10.842 1.00 0.00 C ATOM 493 CE1 PHE A 34 -5.474 -16.034 13.290 1.00 0.00 C ATOM 494 CE2 PHE A 34 -5.186 -16.380 10.907 1.00 0.00 C ATOM 495 CZ PHE A 34 -4.699 -15.906 12.131 1.00 0.00 C ATOM 0 H PHE A 34 -10.602 -19.013 12.144 1.00 0.00 H new ATOM 0 HA PHE A 34 -7.925 -19.824 11.631 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -8.984 -17.686 10.924 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -9.280 -17.234 12.591 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -7.332 -16.735 14.119 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -6.824 -17.350 9.898 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -5.098 -15.668 14.234 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -4.588 -16.281 10.013 1.00 0.00 H new ATOM 0 HZ PHE A 34 -3.725 -15.442 12.181 1.00 0.00 H new ATOM 505 N VAL A 35 -8.478 -19.304 14.783 1.00 0.00 N ATOM 506 CA VAL A 35 -7.826 -19.441 16.116 1.00 0.00 C ATOM 507 C VAL A 35 -7.383 -20.889 16.351 1.00 0.00 C ATOM 508 O VAL A 35 -6.543 -21.162 17.185 1.00 0.00 O ATOM 509 CB VAL A 35 -8.904 -19.044 17.123 1.00 0.00 C ATOM 510 CG1 VAL A 35 -9.362 -17.611 16.843 1.00 0.00 C ATOM 511 CG2 VAL A 35 -10.096 -19.996 16.996 1.00 0.00 C ATOM 0 H VAL A 35 -9.486 -19.150 14.807 1.00 0.00 H new ATOM 0 HA VAL A 35 -6.933 -18.821 16.202 1.00 0.00 H new ATOM 0 HB VAL A 35 -8.498 -19.104 18.133 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -10.131 -17.328 17.562 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -8.513 -16.933 16.934 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -9.768 -17.550 15.833 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -10.866 -19.713 17.714 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -10.503 -19.937 15.986 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -9.770 -21.016 17.197 1.00 0.00 H new ATOM 521 N ASP A 36 -7.943 -21.819 15.626 1.00 0.00 N ATOM 522 CA ASP A 36 -7.551 -23.246 15.816 1.00 0.00 C ATOM 523 C ASP A 36 -6.433 -23.642 14.841 1.00 0.00 C ATOM 524 O ASP A 36 -5.944 -24.754 14.868 1.00 0.00 O ATOM 525 CB ASP A 36 -8.822 -24.045 15.525 1.00 0.00 C ATOM 526 CG ASP A 36 -9.422 -24.546 16.841 1.00 0.00 C ATOM 527 OD1 ASP A 36 -8.658 -24.964 17.696 1.00 0.00 O ATOM 528 OD2 ASP A 36 -10.635 -24.503 16.972 1.00 0.00 O ATOM 0 H ASP A 36 -8.653 -21.654 14.912 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.166 -23.431 16.819 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -9.544 -23.421 14.998 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -8.593 -24.888 14.873 1.00 0.00 H new ATOM 533 N LEU A 37 -6.020 -22.746 13.983 1.00 0.00 N ATOM 534 CA LEU A 37 -4.935 -23.089 13.019 1.00 0.00 C ATOM 535 C LEU A 37 -3.716 -23.642 13.763 1.00 0.00 C ATOM 536 O LEU A 37 -3.719 -23.766 14.972 1.00 0.00 O ATOM 537 CB LEU A 37 -4.585 -21.770 12.330 1.00 0.00 C ATOM 538 CG LEU A 37 -5.618 -21.473 11.242 1.00 0.00 C ATOM 539 CD1 LEU A 37 -5.283 -20.141 10.570 1.00 0.00 C ATOM 540 CD2 LEU A 37 -5.595 -22.592 10.198 1.00 0.00 C ATOM 0 H LEU A 37 -6.385 -21.797 13.909 1.00 0.00 H new ATOM 0 HA LEU A 37 -5.246 -23.854 12.307 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.566 -20.960 13.059 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.588 -21.829 11.893 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.610 -21.414 11.689 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -6.019 -19.929 9.795 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.300 -19.344 11.313 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.291 -20.199 10.122 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.331 -22.381 9.422 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.603 -22.652 9.750 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.835 -23.541 10.677 1.00 0.00 H new ATOM 552 N SER A 38 -2.675 -23.974 13.048 1.00 0.00 N ATOM 553 CA SER A 38 -1.456 -24.516 13.714 1.00 0.00 C ATOM 554 C SER A 38 -0.714 -23.398 14.451 1.00 0.00 C ATOM 555 O SER A 38 -0.847 -22.233 14.128 1.00 0.00 O ATOM 556 CB SER A 38 -0.596 -25.070 12.578 1.00 0.00 C ATOM 557 OG SER A 38 -0.050 -26.323 12.964 1.00 0.00 O ATOM 0 H SER A 38 -2.616 -23.893 12.033 1.00 0.00 H new ATOM 0 HA SER A 38 -1.696 -25.280 14.454 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.197 -25.186 11.676 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.205 -24.370 12.340 1.00 0.00 H new ATOM 0 HG SER A 38 0.500 -26.679 12.235 1.00 0.00 H new ATOM 563 N ASP A 39 0.066 -23.742 15.438 1.00 0.00 N ATOM 564 CA ASP A 39 0.816 -22.702 16.195 1.00 0.00 C ATOM 565 C ASP A 39 1.621 -21.819 15.236 1.00 0.00 C ATOM 566 O ASP A 39 1.914 -20.677 15.529 1.00 0.00 O ATOM 567 CB ASP A 39 1.748 -23.484 17.122 1.00 0.00 C ATOM 568 CG ASP A 39 2.654 -22.511 17.878 1.00 0.00 C ATOM 569 OD1 ASP A 39 2.228 -22.014 18.907 1.00 0.00 O ATOM 570 OD2 ASP A 39 3.759 -22.279 17.415 1.00 0.00 O ATOM 0 H ASP A 39 0.216 -24.700 15.753 1.00 0.00 H new ATOM 0 HA ASP A 39 0.154 -22.037 16.749 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.164 -24.075 17.827 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.351 -24.183 16.543 1.00 0.00 H new ATOM 575 N SER A 40 1.985 -22.338 14.094 1.00 0.00 N ATOM 576 CA SER A 40 2.772 -21.521 13.126 1.00 0.00 C ATOM 577 C SER A 40 2.231 -21.709 11.703 1.00 0.00 C ATOM 578 O SER A 40 2.932 -22.150 10.814 1.00 0.00 O ATOM 579 CB SER A 40 4.204 -22.049 13.234 1.00 0.00 C ATOM 580 OG SER A 40 5.065 -20.999 13.651 1.00 0.00 O ATOM 0 H SER A 40 1.772 -23.288 13.791 1.00 0.00 H new ATOM 0 HA SER A 40 2.714 -20.455 13.344 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.246 -22.873 13.946 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.532 -22.442 12.272 1.00 0.00 H new ATOM 0 HG SER A 40 5.982 -21.337 13.722 1.00 0.00 H new ATOM 586 N PHE A 41 0.990 -21.371 11.480 1.00 0.00 N ATOM 587 CA PHE A 41 0.405 -21.522 10.116 1.00 0.00 C ATOM 588 C PHE A 41 1.003 -20.463 9.176 1.00 0.00 C ATOM 589 O PHE A 41 1.000 -19.285 9.474 1.00 0.00 O ATOM 590 CB PHE A 41 -1.110 -21.317 10.321 1.00 0.00 C ATOM 591 CG PHE A 41 -1.778 -20.878 9.033 1.00 0.00 C ATOM 592 CD1 PHE A 41 -2.078 -21.817 8.038 1.00 0.00 C ATOM 593 CD2 PHE A 41 -2.092 -19.527 8.838 1.00 0.00 C ATOM 594 CE1 PHE A 41 -2.693 -21.405 6.849 1.00 0.00 C ATOM 595 CE2 PHE A 41 -2.707 -19.117 7.649 1.00 0.00 C ATOM 596 CZ PHE A 41 -3.008 -20.055 6.655 1.00 0.00 C ATOM 0 H PHE A 41 0.355 -20.996 12.184 1.00 0.00 H new ATOM 0 HA PHE A 41 0.616 -22.489 9.660 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -1.562 -22.245 10.671 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.278 -20.568 11.095 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.835 -22.859 8.188 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.860 -18.802 9.604 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -2.924 -22.129 6.082 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.949 -18.075 7.499 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.483 -19.737 5.739 1.00 0.00 H new ATOM 606 N MET A 42 1.504 -20.873 8.042 1.00 0.00 N ATOM 607 CA MET A 42 2.085 -19.884 7.090 1.00 0.00 C ATOM 608 C MET A 42 1.103 -19.629 5.944 1.00 0.00 C ATOM 609 O MET A 42 0.383 -20.511 5.522 1.00 0.00 O ATOM 610 CB MET A 42 3.376 -20.517 6.560 1.00 0.00 C ATOM 611 CG MET A 42 4.241 -20.988 7.733 1.00 0.00 C ATOM 612 SD MET A 42 4.866 -19.549 8.637 1.00 0.00 S ATOM 613 CE MET A 42 5.334 -20.417 10.155 1.00 0.00 C ATOM 0 H MET A 42 1.536 -21.845 7.735 1.00 0.00 H new ATOM 0 HA MET A 42 2.284 -18.926 7.570 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.139 -21.359 5.910 1.00 0.00 H new ATOM 0 HB3 MET A 42 3.926 -19.794 5.958 1.00 0.00 H new ATOM 0 HG2 MET A 42 3.656 -21.623 8.398 1.00 0.00 H new ATOM 0 HG3 MET A 42 5.072 -21.590 7.367 1.00 0.00 H new ATOM 0 HE1 MET A 42 4.657 -20.132 10.960 1.00 0.00 H new ATOM 0 HE2 MET A 42 5.272 -21.493 9.993 1.00 0.00 H new ATOM 0 HE3 MET A 42 6.355 -20.149 10.427 1.00 0.00 H new ATOM 623 N CYS A 43 1.068 -18.427 5.444 1.00 0.00 N ATOM 624 CA CYS A 43 0.129 -18.104 4.331 1.00 0.00 C ATOM 625 C CYS A 43 0.392 -19.010 3.120 1.00 0.00 C ATOM 626 O CYS A 43 1.530 -19.248 2.768 1.00 0.00 O ATOM 627 CB CYS A 43 0.442 -16.657 3.975 1.00 0.00 C ATOM 628 SG CYS A 43 -0.920 -15.945 3.023 1.00 0.00 S ATOM 0 H CYS A 43 1.650 -17.651 5.758 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.912 -18.253 4.617 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.603 -16.077 4.884 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.365 -16.608 3.397 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.168 -14.743 3.453 1.00 0.00 H new ATOM 633 N PRO A 44 -0.671 -19.476 2.509 1.00 0.00 N ATOM 634 CA PRO A 44 -0.529 -20.343 1.319 1.00 0.00 C ATOM 635 C PRO A 44 -0.193 -19.501 0.081 1.00 0.00 C ATOM 636 O PRO A 44 -0.033 -20.022 -1.006 1.00 0.00 O ATOM 637 CB PRO A 44 -1.907 -20.979 1.173 1.00 0.00 C ATOM 638 CG PRO A 44 -2.855 -20.020 1.824 1.00 0.00 C ATOM 639 CD PRO A 44 -2.081 -19.248 2.861 1.00 0.00 C ATOM 0 HA PRO A 44 0.270 -21.078 1.419 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.161 -21.132 0.124 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.943 -21.956 1.655 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.284 -19.344 1.084 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.685 -20.555 2.285 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -2.331 -18.187 2.835 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.302 -19.603 3.868 1.00 0.00 H new ATOM 647 N ALA A 45 -0.094 -18.203 0.229 1.00 0.00 N ATOM 648 CA ALA A 45 0.219 -17.346 -0.950 1.00 0.00 C ATOM 649 C ALA A 45 1.488 -16.524 -0.710 1.00 0.00 C ATOM 650 O ALA A 45 2.244 -16.261 -1.624 1.00 0.00 O ATOM 651 CB ALA A 45 -0.994 -16.427 -1.099 1.00 0.00 C ATOM 0 H ALA A 45 -0.216 -17.705 1.111 1.00 0.00 H new ATOM 0 HA ALA A 45 0.403 -17.939 -1.846 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.844 -15.761 -1.949 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.888 -17.028 -1.263 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.116 -15.836 -0.191 1.00 0.00 H new ATOM 657 N CYS A 46 1.731 -16.107 0.503 1.00 0.00 N ATOM 658 CA CYS A 46 2.958 -15.296 0.766 1.00 0.00 C ATOM 659 C CYS A 46 3.820 -15.928 1.882 1.00 0.00 C ATOM 660 O CYS A 46 4.798 -15.356 2.321 1.00 0.00 O ATOM 661 CB CYS A 46 2.436 -13.881 1.114 1.00 0.00 C ATOM 662 SG CYS A 46 2.144 -13.663 2.894 1.00 0.00 S ATOM 0 H CYS A 46 1.142 -16.289 1.316 1.00 0.00 H new ATOM 0 HA CYS A 46 3.627 -15.254 -0.093 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.157 -13.138 0.774 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.509 -13.696 0.572 1.00 0.00 H new ATOM 0 HG CYS A 46 0.916 -13.283 3.089 1.00 0.00 H new ATOM 667 N ARG A 47 3.478 -17.114 2.317 1.00 0.00 N ATOM 668 CA ARG A 47 4.287 -17.806 3.373 1.00 0.00 C ATOM 669 C ARG A 47 4.442 -16.956 4.644 1.00 0.00 C ATOM 670 O ARG A 47 5.342 -17.179 5.430 1.00 0.00 O ATOM 671 CB ARG A 47 5.652 -18.039 2.725 1.00 0.00 C ATOM 672 CG ARG A 47 6.136 -19.454 3.048 1.00 0.00 C ATOM 673 CD ARG A 47 6.431 -20.202 1.748 1.00 0.00 C ATOM 674 NE ARG A 47 5.099 -20.401 1.111 1.00 0.00 N ATOM 675 CZ ARG A 47 4.833 -21.518 0.492 1.00 0.00 C ATOM 676 NH1 ARG A 47 5.030 -21.614 -0.794 1.00 0.00 N ATOM 677 NH2 ARG A 47 4.366 -22.538 1.159 1.00 0.00 N ATOM 0 H ARG A 47 2.668 -17.638 1.985 1.00 0.00 H new ATOM 0 HA ARG A 47 3.802 -18.727 3.695 1.00 0.00 H new ATOM 0 HB2 ARG A 47 5.581 -17.905 1.646 1.00 0.00 H new ATOM 0 HB3 ARG A 47 6.370 -17.305 3.091 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.033 -19.411 3.666 1.00 0.00 H new ATOM 0 HG3 ARG A 47 5.378 -19.987 3.622 1.00 0.00 H new ATOM 0 HD2 ARG A 47 7.096 -19.627 1.103 1.00 0.00 H new ATOM 0 HD3 ARG A 47 6.922 -21.155 1.943 1.00 0.00 H new ATOM 0 HE ARG A 47 4.395 -19.664 1.159 1.00 0.00 H new ATOM 0 HH11 ARG A 47 5.392 -20.816 -1.315 1.00 0.00 H new ATOM 0 HH12 ARG A 47 4.822 -22.487 -1.278 1.00 0.00 H new ATOM 0 HH21 ARG A 47 4.209 -22.462 2.164 1.00 0.00 H new ATOM 0 HH22 ARG A 47 4.158 -23.412 0.675 1.00 0.00 H new ATOM 691 N SER A 48 3.580 -16.003 4.872 1.00 0.00 N ATOM 692 CA SER A 48 3.707 -15.180 6.113 1.00 0.00 C ATOM 693 C SER A 48 3.183 -15.976 7.315 1.00 0.00 C ATOM 694 O SER A 48 2.345 -16.840 7.159 1.00 0.00 O ATOM 695 CB SER A 48 2.842 -13.944 5.874 1.00 0.00 C ATOM 696 OG SER A 48 2.614 -13.279 7.108 1.00 0.00 O ATOM 0 H SER A 48 2.800 -15.759 4.261 1.00 0.00 H new ATOM 0 HA SER A 48 4.741 -14.909 6.325 1.00 0.00 H new ATOM 0 HB2 SER A 48 3.336 -13.272 5.172 1.00 0.00 H new ATOM 0 HB3 SER A 48 1.892 -14.233 5.424 1.00 0.00 H new ATOM 0 HG SER A 48 2.604 -12.310 6.961 1.00 0.00 H new ATOM 702 N PRO A 49 3.693 -15.664 8.479 1.00 0.00 N ATOM 703 CA PRO A 49 3.256 -16.374 9.708 1.00 0.00 C ATOM 704 C PRO A 49 1.811 -16.005 10.057 1.00 0.00 C ATOM 705 O PRO A 49 1.391 -14.878 9.896 1.00 0.00 O ATOM 706 CB PRO A 49 4.227 -15.879 10.776 1.00 0.00 C ATOM 707 CG PRO A 49 4.701 -14.552 10.274 1.00 0.00 C ATOM 708 CD PRO A 49 4.702 -14.635 8.769 1.00 0.00 C ATOM 0 HA PRO A 49 3.269 -17.459 9.604 1.00 0.00 H new ATOM 0 HB2 PRO A 49 3.735 -15.783 11.744 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.058 -16.572 10.907 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.046 -13.752 10.617 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.700 -14.330 10.650 1.00 0.00 H new ATOM 0 HD2 PRO A 49 4.442 -13.679 8.315 1.00 0.00 H new ATOM 0 HD3 PRO A 49 5.682 -14.915 8.384 1.00 0.00 H new ATOM 716 N LYS A 50 1.049 -16.955 10.526 1.00 0.00 N ATOM 717 CA LYS A 50 -0.375 -16.678 10.882 1.00 0.00 C ATOM 718 C LYS A 50 -0.488 -15.420 11.744 1.00 0.00 C ATOM 719 O LYS A 50 -1.482 -14.721 11.705 1.00 0.00 O ATOM 720 CB LYS A 50 -0.823 -17.913 11.663 1.00 0.00 C ATOM 721 CG LYS A 50 -2.324 -17.829 11.943 1.00 0.00 C ATOM 722 CD LYS A 50 -2.766 -19.066 12.727 1.00 0.00 C ATOM 723 CE LYS A 50 -3.220 -18.648 14.128 1.00 0.00 C ATOM 724 NZ LYS A 50 -1.959 -18.356 14.866 1.00 0.00 N ATOM 0 H LYS A 50 1.352 -17.917 10.679 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.992 -16.498 10.002 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.599 -18.816 11.094 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.272 -17.982 12.601 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.549 -16.926 12.510 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.877 -17.763 11.006 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -3.580 -19.569 12.205 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.944 -19.778 12.797 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -3.867 -17.772 14.089 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -3.787 -19.442 14.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.172 -18.211 15.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.303 -19.156 14.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.521 -17.497 14.478 1.00 0.00 H new ATOM 738 N ASN A 51 0.517 -15.115 12.516 1.00 0.00 N ATOM 739 CA ASN A 51 0.446 -13.891 13.360 1.00 0.00 C ATOM 740 C ASN A 51 0.341 -12.648 12.471 1.00 0.00 C ATOM 741 O ASN A 51 -0.007 -11.576 12.927 1.00 0.00 O ATOM 742 CB ASN A 51 1.746 -13.878 14.166 1.00 0.00 C ATOM 743 CG ASN A 51 1.475 -14.394 15.582 1.00 0.00 C ATOM 744 OD1 ASN A 51 1.814 -15.515 15.908 1.00 0.00 O ATOM 745 ND2 ASN A 51 0.874 -13.619 16.443 1.00 0.00 N ATOM 0 H ASN A 51 1.378 -15.656 12.599 1.00 0.00 H new ATOM 0 HA ASN A 51 -0.427 -13.889 14.013 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.495 -14.501 13.678 1.00 0.00 H new ATOM 0 HB3 ASN A 51 2.150 -12.867 14.207 1.00 0.00 H new ATOM 0 HD21 ASN A 51 0.689 -13.954 17.389 1.00 0.00 H new ATOM 0 HD22 ASN A 51 0.589 -12.678 16.170 1.00 0.00 H new ATOM 752 N GLN A 52 0.623 -12.783 11.201 1.00 0.00 N ATOM 753 CA GLN A 52 0.519 -11.613 10.287 1.00 0.00 C ATOM 754 C GLN A 52 -0.902 -11.520 9.711 1.00 0.00 C ATOM 755 O GLN A 52 -1.204 -10.644 8.922 1.00 0.00 O ATOM 756 CB GLN A 52 1.535 -11.887 9.176 1.00 0.00 C ATOM 757 CG GLN A 52 2.559 -10.750 9.127 1.00 0.00 C ATOM 758 CD GLN A 52 1.836 -9.424 8.891 1.00 0.00 C ATOM 759 OE1 GLN A 52 2.152 -8.426 9.510 1.00 0.00 O ATOM 760 NE2 GLN A 52 0.873 -9.372 8.014 1.00 0.00 N ATOM 0 H GLN A 52 0.920 -13.653 10.760 1.00 0.00 H new ATOM 0 HA GLN A 52 0.718 -10.669 10.795 1.00 0.00 H new ATOM 0 HB2 GLN A 52 2.039 -12.837 9.356 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.026 -11.973 8.216 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.119 -10.710 10.061 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.281 -10.930 8.330 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.609 -10.210 7.496 1.00 0.00 H new ATOM 0 HE22 GLN A 52 0.383 -8.493 7.846 1.00 0.00 H new ATOM 769 N PHE A 53 -1.778 -12.414 10.098 1.00 0.00 N ATOM 770 CA PHE A 53 -3.171 -12.364 9.569 1.00 0.00 C ATOM 771 C PHE A 53 -4.049 -11.490 10.467 1.00 0.00 C ATOM 772 O PHE A 53 -3.983 -11.566 11.679 1.00 0.00 O ATOM 773 CB PHE A 53 -3.658 -13.811 9.597 1.00 0.00 C ATOM 774 CG PHE A 53 -3.033 -14.577 8.456 1.00 0.00 C ATOM 775 CD1 PHE A 53 -1.650 -14.786 8.428 1.00 0.00 C ATOM 776 CD2 PHE A 53 -3.839 -15.076 7.425 1.00 0.00 C ATOM 777 CE1 PHE A 53 -1.071 -15.495 7.369 1.00 0.00 C ATOM 778 CE2 PHE A 53 -3.259 -15.786 6.367 1.00 0.00 C ATOM 779 CZ PHE A 53 -1.876 -15.996 6.339 1.00 0.00 C ATOM 0 H PHE A 53 -1.588 -13.172 10.754 1.00 0.00 H new ATOM 0 HA PHE A 53 -3.214 -11.936 8.567 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.395 -14.276 10.547 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.745 -13.841 9.517 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.029 -14.400 9.223 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.906 -14.913 7.446 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.003 -15.656 7.347 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -3.880 -16.172 5.572 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.429 -16.545 5.523 1.00 0.00 H new ATOM 789 N LYS A 54 -4.877 -10.668 9.884 1.00 0.00 N ATOM 790 CA LYS A 54 -5.766 -9.796 10.705 1.00 0.00 C ATOM 791 C LYS A 54 -7.227 -10.172 10.456 1.00 0.00 C ATOM 792 O LYS A 54 -7.657 -10.312 9.330 1.00 0.00 O ATOM 793 CB LYS A 54 -5.481 -8.372 10.222 1.00 0.00 C ATOM 794 CG LYS A 54 -5.673 -7.390 11.379 1.00 0.00 C ATOM 795 CD LYS A 54 -4.326 -7.128 12.054 1.00 0.00 C ATOM 796 CE LYS A 54 -4.558 -6.492 13.427 1.00 0.00 C ATOM 797 NZ LYS A 54 -4.420 -7.617 14.395 1.00 0.00 N ATOM 0 H LYS A 54 -4.977 -10.562 8.875 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.586 -9.900 11.775 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -4.463 -8.304 9.839 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.149 -8.116 9.399 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -6.095 -6.455 11.010 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -6.381 -7.796 12.101 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.774 -8.062 12.162 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.719 -6.469 11.434 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.830 -5.706 13.627 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.546 -6.035 13.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.565 -7.263 15.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -5.130 -8.346 14.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.468 -8.028 14.316 1.00 0.00 H new ATOM 811 N SER A 55 -7.995 -10.349 11.497 1.00 0.00 N ATOM 812 CA SER A 55 -9.423 -10.729 11.302 1.00 0.00 C ATOM 813 C SER A 55 -10.188 -9.629 10.576 1.00 0.00 C ATOM 814 O SER A 55 -9.655 -8.591 10.239 1.00 0.00 O ATOM 815 CB SER A 55 -9.996 -10.913 12.706 1.00 0.00 C ATOM 816 OG SER A 55 -9.873 -9.700 13.434 1.00 0.00 O ATOM 0 H SER A 55 -7.698 -10.248 12.468 1.00 0.00 H new ATOM 0 HA SER A 55 -9.508 -11.632 10.697 1.00 0.00 H new ATOM 0 HB2 SER A 55 -11.044 -11.208 12.646 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.468 -11.714 13.223 1.00 0.00 H new ATOM 0 HG SER A 55 -10.243 -9.820 14.334 1.00 0.00 H new ATOM 822 N ILE A 56 -11.444 -9.861 10.348 1.00 0.00 N ATOM 823 CA ILE A 56 -12.291 -8.848 9.656 1.00 0.00 C ATOM 824 C ILE A 56 -13.763 -9.091 9.998 1.00 0.00 C ATOM 825 O ILE A 56 -14.545 -9.512 9.168 1.00 0.00 O ATOM 826 CB ILE A 56 -12.039 -9.056 8.162 1.00 0.00 C ATOM 827 CG1 ILE A 56 -12.914 -8.090 7.356 1.00 0.00 C ATOM 828 CG2 ILE A 56 -12.385 -10.497 7.781 1.00 0.00 C ATOM 829 CD1 ILE A 56 -12.111 -6.834 7.014 1.00 0.00 C ATOM 0 H ILE A 56 -11.930 -10.718 10.613 1.00 0.00 H new ATOM 0 HA ILE A 56 -12.052 -7.829 9.959 1.00 0.00 H new ATOM 0 HB ILE A 56 -10.989 -8.865 7.942 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -13.260 -8.573 6.442 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -13.801 -7.822 7.930 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -12.205 -10.645 6.716 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -11.762 -11.184 8.353 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -13.435 -10.690 8.002 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -12.735 -6.148 6.441 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -11.787 -6.347 7.934 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -11.238 -7.110 6.423 1.00 0.00 H new