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 10 CYS SG : rot 91:sc= -0.192 USER MOD Set 1.2: A 13 CYS SG : rot -134:sc= -0.505 USER MOD Set 1.3: A 43 CYS SG : rot 138:sc= -0.302 USER MOD Set 1.4: A 46 CYS SG : rot -119:sc= -1.16 USER MOD Set 1.5: A 48 SER OG : rot 99:sc= 1.15 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 -83:sc= 0.442 USER MOD Single : A 17 TYR OH : rot -139:sc= 0.782 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 94:sc= 1.41 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 138:sc= -0.94 (180deg=-2.7!) USER MOD Single : A 50 LYS NZ :NH3+ -119:sc= 0.637 (180deg=-0.394) USER MOD Single : A 51 ASN : amide:sc= -0.0193 K(o=-0.019,f=-1.8!) USER MOD Single : A 52 GLN :FLIP amide:sc= -1.43 F(o=-5.6!,f=-1.4) 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 -13.473 -15.133 8.464 1.00 0.00 N ATOM 89 CA LYS A 7 -12.548 -15.010 7.301 1.00 0.00 C ATOM 90 C LYS A 7 -11.387 -14.083 7.663 1.00 0.00 C ATOM 91 O LYS A 7 -11.576 -13.050 8.274 1.00 0.00 O ATOM 92 CB LYS A 7 -13.393 -14.403 6.182 1.00 0.00 C ATOM 93 CG LYS A 7 -14.000 -15.525 5.335 1.00 0.00 C ATOM 94 CD LYS A 7 -14.648 -14.926 4.085 1.00 0.00 C ATOM 95 CE LYS A 7 -15.727 -15.878 3.566 1.00 0.00 C ATOM 96 NZ LYS A 7 -16.650 -15.014 2.776 1.00 0.00 N ATOM 0 HA LYS A 7 -12.118 -15.967 7.006 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -14.184 -13.783 6.604 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -12.778 -13.754 5.558 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.227 -16.239 5.050 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.742 -16.073 5.916 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -15.086 -13.955 4.318 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -13.894 -14.759 3.316 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -15.296 -16.665 2.948 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -16.250 -16.368 4.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -17.420 -15.594 2.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -17.050 -14.278 3.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -16.125 -14.566 1.998 1.00 0.00 H new ATOM 110 N TYR A 8 -10.185 -14.442 7.304 1.00 0.00 N ATOM 111 CA TYR A 8 -9.025 -13.571 7.646 1.00 0.00 C ATOM 112 C TYR A 8 -8.264 -13.168 6.384 1.00 0.00 C ATOM 113 O TYR A 8 -8.194 -13.908 5.422 1.00 0.00 O ATOM 114 CB TYR A 8 -8.135 -14.420 8.558 1.00 0.00 C ATOM 115 CG TYR A 8 -8.659 -14.367 9.973 1.00 0.00 C ATOM 116 CD1 TYR A 8 -9.912 -14.912 10.270 1.00 0.00 C ATOM 117 CD2 TYR A 8 -7.894 -13.777 10.985 1.00 0.00 C ATOM 118 CE1 TYR A 8 -10.405 -14.867 11.578 1.00 0.00 C ATOM 119 CE2 TYR A 8 -8.386 -13.732 12.296 1.00 0.00 C ATOM 120 CZ TYR A 8 -9.642 -14.278 12.592 1.00 0.00 C ATOM 121 OH TYR A 8 -10.126 -14.233 13.883 1.00 0.00 O ATOM 0 H TYR A 8 -9.957 -15.294 6.792 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.342 -12.648 8.131 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.115 -15.451 8.206 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.109 -14.053 8.526 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -10.500 -15.369 9.488 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.926 -13.357 10.756 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.374 -15.287 11.805 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.797 -13.276 13.078 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.471 -13.791 14.463 1.00 0.00 H new ATOM 131 N GLU A 9 -7.690 -11.997 6.384 1.00 0.00 N ATOM 132 CA GLU A 9 -6.926 -11.538 5.191 1.00 0.00 C ATOM 133 C GLU A 9 -5.471 -11.267 5.577 1.00 0.00 C ATOM 134 O GLU A 9 -5.193 -10.548 6.516 1.00 0.00 O ATOM 135 CB GLU A 9 -7.615 -10.245 4.753 1.00 0.00 C ATOM 136 CG GLU A 9 -6.923 -9.699 3.503 1.00 0.00 C ATOM 137 CD GLU A 9 -6.061 -8.493 3.882 1.00 0.00 C ATOM 138 OE1 GLU A 9 -6.497 -7.717 4.718 1.00 0.00 O ATOM 139 OE2 GLU A 9 -4.980 -8.365 3.331 1.00 0.00 O ATOM 0 H GLU A 9 -7.717 -11.337 7.161 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.913 -12.281 4.393 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.668 -10.433 4.546 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.575 -9.509 5.556 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.304 -10.473 3.049 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.666 -9.409 2.760 1.00 0.00 H new ATOM 146 N CYS A 10 -4.539 -11.834 4.862 1.00 0.00 N ATOM 147 CA CYS A 10 -3.107 -11.599 5.194 1.00 0.00 C ATOM 148 C CYS A 10 -2.752 -10.135 4.969 1.00 0.00 C ATOM 149 O CYS A 10 -2.675 -9.674 3.847 1.00 0.00 O ATOM 150 CB CYS A 10 -2.321 -12.469 4.220 1.00 0.00 C ATOM 151 SG CYS A 10 -0.651 -12.755 4.848 1.00 0.00 S ATOM 0 H CYS A 10 -4.707 -12.448 4.065 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.887 -11.839 6.234 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.832 -13.421 4.078 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.273 -11.984 3.245 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.637 -13.838 5.567 1.00 0.00 H new ATOM 156 N GLU A 11 -2.514 -9.403 6.015 1.00 0.00 N ATOM 157 CA GLU A 11 -2.140 -7.975 5.837 1.00 0.00 C ATOM 158 C GLU A 11 -0.766 -7.883 5.161 1.00 0.00 C ATOM 159 O GLU A 11 -0.342 -6.827 4.734 1.00 0.00 O ATOM 160 CB GLU A 11 -2.079 -7.405 7.251 1.00 0.00 C ATOM 161 CG GLU A 11 -3.216 -6.399 7.451 1.00 0.00 C ATOM 162 CD GLU A 11 -2.647 -5.080 7.978 1.00 0.00 C ATOM 163 OE1 GLU A 11 -2.162 -4.304 7.172 1.00 0.00 O ATOM 164 OE2 GLU A 11 -2.707 -4.870 9.177 1.00 0.00 O ATOM 0 H GLU A 11 -2.561 -9.727 6.981 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.847 -7.431 5.211 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.160 -8.210 7.982 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.117 -6.919 7.417 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.737 -6.231 6.508 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.948 -6.797 8.153 1.00 0.00 H new ATOM 171 N ALA A 12 -0.061 -8.984 5.077 1.00 0.00 N ATOM 172 CA ALA A 12 1.290 -8.966 4.449 1.00 0.00 C ATOM 173 C ALA A 12 1.211 -9.115 2.924 1.00 0.00 C ATOM 174 O ALA A 12 1.948 -8.472 2.203 1.00 0.00 O ATOM 175 CB ALA A 12 2.017 -10.163 5.060 1.00 0.00 C ATOM 0 H ALA A 12 -0.366 -9.895 5.418 1.00 0.00 H new ATOM 0 HA ALA A 12 1.801 -8.021 4.632 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.025 -10.224 4.650 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.072 -10.042 6.142 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.473 -11.078 4.824 1.00 0.00 H new ATOM 181 N CYS A 13 0.349 -9.963 2.414 1.00 0.00 N ATOM 182 CA CYS A 13 0.288 -10.123 0.931 1.00 0.00 C ATOM 183 C CYS A 13 -1.130 -9.863 0.393 1.00 0.00 C ATOM 184 O CYS A 13 -1.300 -9.363 -0.701 1.00 0.00 O ATOM 185 CB CYS A 13 0.769 -11.566 0.662 1.00 0.00 C ATOM 186 SG CYS A 13 -0.538 -12.775 1.008 1.00 0.00 S ATOM 0 H CYS A 13 -0.301 -10.539 2.949 1.00 0.00 H new ATOM 0 HA CYS A 13 0.916 -9.398 0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.086 -11.658 -0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.640 -11.782 1.281 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.049 -13.754 1.709 1.00 0.00 H new ATOM 191 N GLY A 14 -2.143 -10.185 1.148 1.00 0.00 N ATOM 192 CA GLY A 14 -3.536 -9.936 0.665 1.00 0.00 C ATOM 193 C GLY A 14 -4.268 -11.264 0.450 1.00 0.00 C ATOM 194 O GLY A 14 -5.269 -11.327 -0.238 1.00 0.00 O ATOM 0 H GLY A 14 -2.071 -10.607 2.074 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.077 -9.328 1.390 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.510 -9.372 -0.267 1.00 0.00 H new ATOM 198 N TYR A 15 -3.786 -12.321 1.038 1.00 0.00 N ATOM 199 CA TYR A 15 -4.459 -13.641 0.877 1.00 0.00 C ATOM 200 C TYR A 15 -5.718 -13.683 1.748 1.00 0.00 C ATOM 201 O TYR A 15 -5.925 -12.834 2.590 1.00 0.00 O ATOM 202 CB TYR A 15 -3.428 -14.669 1.357 1.00 0.00 C ATOM 203 CG TYR A 15 -4.062 -16.039 1.434 1.00 0.00 C ATOM 204 CD1 TYR A 15 -4.713 -16.440 2.606 1.00 0.00 C ATOM 205 CD2 TYR A 15 -3.996 -16.908 0.337 1.00 0.00 C ATOM 206 CE1 TYR A 15 -5.302 -17.707 2.682 1.00 0.00 C ATOM 207 CE2 TYR A 15 -4.584 -18.177 0.413 1.00 0.00 C ATOM 208 CZ TYR A 15 -5.238 -18.576 1.586 1.00 0.00 C ATOM 209 OH TYR A 15 -5.817 -19.827 1.660 1.00 0.00 O ATOM 0 H TYR A 15 -2.952 -12.329 1.625 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.772 -13.835 -0.149 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -2.578 -14.690 0.675 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.044 -14.381 2.336 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.761 -15.771 3.453 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -3.492 -16.599 -0.567 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.806 -18.015 3.586 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.533 -18.848 -0.432 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.204 -20.445 2.109 1.00 0.00 H new ATOM 219 N ILE A 16 -6.558 -14.661 1.554 1.00 0.00 N ATOM 220 CA ILE A 16 -7.798 -14.744 2.376 1.00 0.00 C ATOM 221 C ILE A 16 -7.965 -16.153 2.950 1.00 0.00 C ATOM 222 O ILE A 16 -8.058 -17.124 2.226 1.00 0.00 O ATOM 223 CB ILE A 16 -8.934 -14.416 1.407 1.00 0.00 C ATOM 224 CG1 ILE A 16 -8.789 -12.969 0.925 1.00 0.00 C ATOM 225 CG2 ILE A 16 -10.283 -14.599 2.109 1.00 0.00 C ATOM 226 CD1 ILE A 16 -8.982 -12.006 2.102 1.00 0.00 C ATOM 0 H ILE A 16 -6.441 -15.404 0.865 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.777 -14.062 3.226 1.00 0.00 H new ATOM 0 HB ILE A 16 -8.887 -15.088 0.550 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.805 -12.821 0.480 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -9.524 -12.760 0.148 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.089 -14.364 1.414 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.382 -15.632 2.444 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.339 -13.932 2.969 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.878 -10.979 1.753 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -9.976 -12.145 2.527 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.230 -12.208 2.865 1.00 0.00 H new ATOM 238 N TYR A 17 -8.005 -16.269 4.248 1.00 0.00 N ATOM 239 CA TYR A 17 -8.171 -17.612 4.875 1.00 0.00 C ATOM 240 C TYR A 17 -9.661 -17.927 5.051 1.00 0.00 C ATOM 241 O TYR A 17 -10.457 -17.064 5.367 1.00 0.00 O ATOM 242 CB TYR A 17 -7.471 -17.510 6.237 1.00 0.00 C ATOM 243 CG TYR A 17 -7.775 -18.746 7.062 1.00 0.00 C ATOM 244 CD1 TYR A 17 -7.278 -19.991 6.661 1.00 0.00 C ATOM 245 CD2 TYR A 17 -8.562 -18.645 8.220 1.00 0.00 C ATOM 246 CE1 TYR A 17 -7.564 -21.135 7.415 1.00 0.00 C ATOM 247 CE2 TYR A 17 -8.850 -19.792 8.971 1.00 0.00 C ATOM 248 CZ TYR A 17 -8.349 -21.036 8.568 1.00 0.00 C ATOM 249 OH TYR A 17 -8.633 -22.165 9.309 1.00 0.00 O ATOM 0 H TYR A 17 -7.930 -15.491 4.904 1.00 0.00 H new ATOM 0 HA TYR A 17 -7.747 -18.410 4.265 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.395 -17.410 6.097 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.808 -16.617 6.764 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.674 -20.069 5.769 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.945 -17.684 8.532 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.178 -22.095 7.106 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.458 -19.717 9.860 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.566 -22.135 9.607 1.00 0.00 H new ATOM 259 N GLU A 18 -10.035 -19.160 4.852 1.00 0.00 N ATOM 260 CA GLU A 18 -11.467 -19.546 5.010 1.00 0.00 C ATOM 261 C GLU A 18 -11.590 -20.684 6.035 1.00 0.00 C ATOM 262 O GLU A 18 -11.138 -21.784 5.785 1.00 0.00 O ATOM 263 CB GLU A 18 -11.895 -20.022 3.623 1.00 0.00 C ATOM 264 CG GLU A 18 -11.697 -18.889 2.615 1.00 0.00 C ATOM 265 CD GLU A 18 -12.139 -19.358 1.228 1.00 0.00 C ATOM 266 OE1 GLU A 18 -12.162 -20.559 1.010 1.00 0.00 O ATOM 267 OE2 GLU A 18 -12.446 -18.510 0.407 1.00 0.00 O ATOM 0 H GLU A 18 -9.409 -19.920 4.586 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.088 -18.725 5.369 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.309 -20.893 3.328 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.940 -20.331 3.639 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.274 -18.015 2.916 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -10.650 -18.587 2.592 1.00 0.00 H new ATOM 274 N PRO A 19 -12.192 -20.387 7.163 1.00 0.00 N ATOM 275 CA PRO A 19 -12.354 -21.413 8.223 1.00 0.00 C ATOM 276 C PRO A 19 -13.401 -22.457 7.830 1.00 0.00 C ATOM 277 O PRO A 19 -13.089 -23.608 7.602 1.00 0.00 O ATOM 278 CB PRO A 19 -12.808 -20.609 9.435 1.00 0.00 C ATOM 279 CG PRO A 19 -13.431 -19.365 8.884 1.00 0.00 C ATOM 280 CD PRO A 19 -12.769 -19.090 7.557 1.00 0.00 C ATOM 0 HA PRO A 19 -11.439 -21.976 8.407 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -13.523 -21.173 10.034 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -11.966 -20.371 10.085 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.506 -19.495 8.759 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -13.289 -18.527 9.567 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -13.489 -18.734 6.820 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -12.000 -18.323 7.647 1.00 0.00 H new ATOM 288 N GLU A 20 -14.637 -22.055 7.761 1.00 0.00 N ATOM 289 CA GLU A 20 -15.734 -23.006 7.390 1.00 0.00 C ATOM 290 C GLU A 20 -15.320 -23.883 6.202 1.00 0.00 C ATOM 291 O GLU A 20 -15.778 -24.998 6.052 1.00 0.00 O ATOM 292 CB GLU A 20 -16.910 -22.111 7.001 1.00 0.00 C ATOM 293 CG GLU A 20 -17.957 -22.120 8.117 1.00 0.00 C ATOM 294 CD GLU A 20 -19.244 -21.466 7.611 1.00 0.00 C ATOM 295 OE1 GLU A 20 -19.732 -21.891 6.576 1.00 0.00 O ATOM 296 OE2 GLU A 20 -19.719 -20.553 8.265 1.00 0.00 O ATOM 0 H GLU A 20 -14.943 -21.100 7.947 1.00 0.00 H new ATOM 0 HA GLU A 20 -15.977 -23.684 8.208 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.562 -21.093 6.824 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.354 -22.462 6.070 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -18.157 -23.143 8.435 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -17.581 -21.583 8.988 1.00 0.00 H new ATOM 303 N LYS A 21 -14.456 -23.388 5.362 1.00 0.00 N ATOM 304 CA LYS A 21 -14.012 -24.193 4.188 1.00 0.00 C ATOM 305 C LYS A 21 -12.697 -24.907 4.503 1.00 0.00 C ATOM 306 O LYS A 21 -12.496 -26.049 4.142 1.00 0.00 O ATOM 307 CB LYS A 21 -13.818 -23.177 3.063 1.00 0.00 C ATOM 308 CG LYS A 21 -14.928 -23.341 2.024 1.00 0.00 C ATOM 309 CD LYS A 21 -14.829 -22.213 0.995 1.00 0.00 C ATOM 310 CE LYS A 21 -15.906 -22.402 -0.074 1.00 0.00 C ATOM 311 NZ LYS A 21 -17.106 -21.703 0.467 1.00 0.00 N ATOM 0 H LYS A 21 -14.037 -22.461 5.436 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.733 -24.965 3.919 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.832 -22.165 3.467 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.844 -23.320 2.595 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.839 -24.308 1.530 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -15.903 -23.320 2.511 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.953 -21.247 1.485 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.841 -22.212 0.535 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.596 -21.975 -1.028 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.109 -23.459 -0.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.891 -21.787 -0.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -17.381 -22.136 1.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.884 -20.698 0.617 1.00 0.00 H new ATOM 325 N GLY A 22 -11.803 -24.244 5.178 1.00 0.00 N ATOM 326 CA GLY A 22 -10.503 -24.884 5.521 1.00 0.00 C ATOM 327 C GLY A 22 -9.459 -24.551 4.453 1.00 0.00 C ATOM 328 O GLY A 22 -9.771 -24.397 3.289 1.00 0.00 O ATOM 0 H GLY A 22 -11.915 -23.285 5.508 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.162 -24.535 6.496 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.628 -25.964 5.595 1.00 0.00 H new ATOM 332 N ASP A 23 -8.221 -24.445 4.845 1.00 0.00 N ATOM 333 CA ASP A 23 -7.145 -24.134 3.863 1.00 0.00 C ATOM 334 C ASP A 23 -6.667 -25.423 3.200 1.00 0.00 C ATOM 335 O ASP A 23 -5.518 -25.802 3.317 1.00 0.00 O ATOM 336 CB ASP A 23 -6.025 -23.498 4.687 1.00 0.00 C ATOM 337 CG ASP A 23 -5.429 -22.321 3.912 1.00 0.00 C ATOM 338 OD1 ASP A 23 -5.436 -22.376 2.694 1.00 0.00 O ATOM 339 OD2 ASP A 23 -4.976 -21.385 4.551 1.00 0.00 O ATOM 0 H ASP A 23 -7.906 -24.561 5.808 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.482 -23.470 3.067 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.413 -23.156 5.646 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.252 -24.236 4.901 1.00 0.00 H new ATOM 344 N LYS A 24 -7.543 -26.107 2.517 1.00 0.00 N ATOM 345 CA LYS A 24 -7.156 -27.387 1.848 1.00 0.00 C ATOM 346 C LYS A 24 -5.823 -27.236 1.104 1.00 0.00 C ATOM 347 O LYS A 24 -5.092 -28.190 0.923 1.00 0.00 O ATOM 348 CB LYS A 24 -8.287 -27.677 0.862 1.00 0.00 C ATOM 349 CG LYS A 24 -8.991 -28.977 1.262 1.00 0.00 C ATOM 350 CD LYS A 24 -10.258 -29.151 0.421 1.00 0.00 C ATOM 351 CE LYS A 24 -9.876 -29.636 -0.978 1.00 0.00 C ATOM 352 NZ LYS A 24 -11.175 -29.951 -1.638 1.00 0.00 N ATOM 0 H LYS A 24 -8.518 -25.834 2.391 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.019 -28.194 2.568 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.999 -26.852 0.856 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.889 -27.762 -0.149 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.323 -29.825 1.113 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.245 -28.954 2.322 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.928 -29.868 0.896 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.797 -28.206 0.356 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.329 -28.870 -1.527 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.233 -30.515 -0.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.000 -30.291 -2.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.670 -30.688 -1.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.763 -29.094 -1.674 1.00 0.00 H new ATOM 366 N PHE A 25 -5.497 -26.046 0.678 1.00 0.00 N ATOM 367 CA PHE A 25 -4.208 -25.845 -0.045 1.00 0.00 C ATOM 368 C PHE A 25 -3.041 -25.887 0.945 1.00 0.00 C ATOM 369 O PHE A 25 -1.931 -26.239 0.597 1.00 0.00 O ATOM 370 CB PHE A 25 -4.319 -24.461 -0.686 1.00 0.00 C ATOM 371 CG PHE A 25 -3.551 -24.448 -1.986 1.00 0.00 C ATOM 372 CD1 PHE A 25 -2.151 -24.430 -1.972 1.00 0.00 C ATOM 373 CD2 PHE A 25 -4.238 -24.457 -3.206 1.00 0.00 C ATOM 374 CE1 PHE A 25 -1.438 -24.419 -3.177 1.00 0.00 C ATOM 375 CE2 PHE A 25 -3.525 -24.447 -4.411 1.00 0.00 C ATOM 376 CZ PHE A 25 -2.125 -24.427 -4.397 1.00 0.00 C ATOM 0 H PHE A 25 -6.065 -25.207 0.798 1.00 0.00 H new ATOM 0 HA PHE A 25 -4.026 -26.621 -0.789 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.365 -24.214 -0.866 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.925 -23.702 -0.010 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.621 -24.425 -1.031 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.318 -24.472 -3.218 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.358 -24.404 -3.165 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.055 -24.455 -5.352 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.575 -24.418 -5.327 1.00 0.00 H new ATOM 386 N ALA A 26 -3.286 -25.534 2.177 1.00 0.00 N ATOM 387 CA ALA A 26 -2.196 -25.555 3.193 1.00 0.00 C ATOM 388 C ALA A 26 -2.277 -26.843 4.018 1.00 0.00 C ATOM 389 O ALA A 26 -1.303 -27.283 4.597 1.00 0.00 O ATOM 390 CB ALA A 26 -2.454 -24.335 4.078 1.00 0.00 C ATOM 0 H ALA A 26 -4.196 -25.231 2.524 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.205 -25.525 2.740 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.690 -24.280 4.854 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.419 -23.431 3.470 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.437 -24.423 4.541 1.00 0.00 H new ATOM 396 N GLY A 27 -3.430 -27.453 4.071 1.00 0.00 N ATOM 397 CA GLY A 27 -3.571 -28.714 4.854 1.00 0.00 C ATOM 398 C GLY A 27 -4.567 -28.505 5.999 1.00 0.00 C ATOM 399 O GLY A 27 -4.541 -29.210 6.988 1.00 0.00 O ATOM 0 H GLY A 27 -4.280 -27.133 3.606 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.913 -29.520 4.205 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.602 -29.016 5.253 1.00 0.00 H new ATOM 403 N ILE A 28 -5.446 -27.547 5.876 1.00 0.00 N ATOM 404 CA ILE A 28 -6.436 -27.305 6.961 1.00 0.00 C ATOM 405 C ILE A 28 -7.858 -27.590 6.446 1.00 0.00 C ATOM 406 O ILE A 28 -8.343 -26.897 5.574 1.00 0.00 O ATOM 407 CB ILE A 28 -6.264 -25.825 7.316 1.00 0.00 C ATOM 408 CG1 ILE A 28 -4.895 -25.615 7.965 1.00 0.00 C ATOM 409 CG2 ILE A 28 -7.361 -25.389 8.293 1.00 0.00 C ATOM 410 CD1 ILE A 28 -4.315 -24.274 7.512 1.00 0.00 C ATOM 0 H ILE A 28 -5.520 -26.923 5.072 1.00 0.00 H new ATOM 0 HA ILE A 28 -6.283 -27.949 7.827 1.00 0.00 H new ATOM 0 HB ILE A 28 -6.337 -25.229 6.407 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.989 -25.634 9.051 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.222 -26.426 7.689 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.231 -24.335 8.540 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.338 -25.536 7.832 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -7.296 -25.985 9.203 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.339 -24.125 7.975 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.206 -24.272 6.427 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.985 -23.468 7.811 1.00 0.00 H new ATOM 422 N PRO A 29 -8.484 -28.601 7.003 1.00 0.00 N ATOM 423 CA PRO A 29 -9.863 -28.964 6.581 1.00 0.00 C ATOM 424 C PRO A 29 -10.856 -27.881 7.020 1.00 0.00 C ATOM 425 O PRO A 29 -10.486 -26.957 7.717 1.00 0.00 O ATOM 426 CB PRO A 29 -10.127 -30.281 7.311 1.00 0.00 C ATOM 427 CG PRO A 29 -9.212 -30.252 8.491 1.00 0.00 C ATOM 428 CD PRO A 29 -7.986 -29.491 8.064 1.00 0.00 C ATOM 0 HA PRO A 29 -9.973 -29.056 5.500 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -11.169 -30.360 7.620 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -9.919 -31.138 6.670 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -9.692 -29.768 9.342 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -8.951 -31.263 8.804 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.556 -28.927 8.891 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -7.208 -30.159 7.695 1.00 0.00 H new ATOM 436 N PRO A 30 -12.090 -28.023 6.599 1.00 0.00 N ATOM 437 CA PRO A 30 -13.132 -27.032 6.965 1.00 0.00 C ATOM 438 C PRO A 30 -13.423 -27.108 8.462 1.00 0.00 C ATOM 439 O PRO A 30 -12.669 -27.679 9.224 1.00 0.00 O ATOM 440 CB PRO A 30 -14.348 -27.467 6.152 1.00 0.00 C ATOM 441 CG PRO A 30 -14.126 -28.920 5.902 1.00 0.00 C ATOM 442 CD PRO A 30 -12.637 -29.102 5.764 1.00 0.00 C ATOM 0 HA PRO A 30 -12.839 -26.003 6.759 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -15.275 -27.295 6.700 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -14.422 -26.910 5.218 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -14.517 -29.520 6.724 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -14.643 -29.243 4.998 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.317 -30.084 6.113 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -12.314 -29.012 4.727 1.00 0.00 H new ATOM 450 N GLY A 31 -14.513 -26.537 8.887 1.00 0.00 N ATOM 451 CA GLY A 31 -14.868 -26.569 10.339 1.00 0.00 C ATOM 452 C GLY A 31 -13.656 -26.165 11.188 1.00 0.00 C ATOM 453 O GLY A 31 -13.459 -26.662 12.278 1.00 0.00 O ATOM 0 H GLY A 31 -15.179 -26.046 8.291 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -15.699 -25.891 10.533 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -15.200 -27.569 10.618 1.00 0.00 H new ATOM 457 N THR A 32 -12.840 -25.271 10.696 1.00 0.00 N ATOM 458 CA THR A 32 -11.643 -24.847 11.480 1.00 0.00 C ATOM 459 C THR A 32 -11.501 -23.318 11.461 1.00 0.00 C ATOM 460 O THR A 32 -11.169 -22.744 10.444 1.00 0.00 O ATOM 461 CB THR A 32 -10.452 -25.495 10.771 1.00 0.00 C ATOM 462 OG1 THR A 32 -10.761 -26.850 10.472 1.00 0.00 O ATOM 463 CG2 THR A 32 -9.224 -25.440 11.681 1.00 0.00 C ATOM 0 H THR A 32 -12.950 -24.818 9.789 1.00 0.00 H new ATOM 0 HA THR A 32 -11.715 -25.148 12.525 1.00 0.00 H new ATOM 0 HB THR A 32 -10.242 -24.957 9.847 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.119 -26.911 9.562 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.376 -25.902 11.176 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.988 -24.401 11.911 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.432 -25.978 12.606 1.00 0.00 H new ATOM 471 N PRO A 33 -11.752 -22.700 12.592 1.00 0.00 N ATOM 472 CA PRO A 33 -11.638 -21.223 12.683 1.00 0.00 C ATOM 473 C PRO A 33 -10.167 -20.799 12.642 1.00 0.00 C ATOM 474 O PRO A 33 -9.292 -21.510 13.094 1.00 0.00 O ATOM 475 CB PRO A 33 -12.268 -20.895 14.033 1.00 0.00 C ATOM 476 CG PRO A 33 -12.129 -22.147 14.841 1.00 0.00 C ATOM 477 CD PRO A 33 -12.159 -23.301 13.871 1.00 0.00 C ATOM 0 HA PRO A 33 -12.125 -20.702 11.859 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -11.760 -20.058 14.512 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -13.315 -20.612 13.921 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.196 -22.141 15.405 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.939 -22.231 15.566 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.477 -24.095 14.174 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -13.153 -23.743 13.806 1.00 0.00 H new ATOM 485 N PHE A 34 -9.888 -19.644 12.101 1.00 0.00 N ATOM 486 CA PHE A 34 -8.474 -19.174 12.027 1.00 0.00 C ATOM 487 C PHE A 34 -7.832 -19.232 13.419 1.00 0.00 C ATOM 488 O PHE A 34 -6.628 -19.335 13.554 1.00 0.00 O ATOM 489 CB PHE A 34 -8.570 -17.732 11.508 1.00 0.00 C ATOM 490 CG PHE A 34 -7.239 -17.028 11.660 1.00 0.00 C ATOM 491 CD1 PHE A 34 -6.290 -17.096 10.633 1.00 0.00 C ATOM 492 CD2 PHE A 34 -6.957 -16.308 12.828 1.00 0.00 C ATOM 493 CE1 PHE A 34 -5.060 -16.444 10.773 1.00 0.00 C ATOM 494 CE2 PHE A 34 -5.725 -15.657 12.967 1.00 0.00 C ATOM 495 CZ PHE A 34 -4.776 -15.725 11.940 1.00 0.00 C ATOM 0 H PHE A 34 -10.578 -19.005 11.707 1.00 0.00 H new ATOM 0 HA PHE A 34 -7.852 -19.790 11.377 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -8.870 -17.735 10.460 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -9.340 -17.191 12.058 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -6.507 -17.652 9.733 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.689 -16.255 13.620 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.329 -16.496 9.980 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.507 -15.102 13.867 1.00 0.00 H new ATOM 0 HZ PHE A 34 -3.826 -15.223 12.048 1.00 0.00 H new ATOM 505 N VAL A 35 -8.625 -19.178 14.453 1.00 0.00 N ATOM 506 CA VAL A 35 -8.060 -19.239 15.830 1.00 0.00 C ATOM 507 C VAL A 35 -7.567 -20.659 16.138 1.00 0.00 C ATOM 508 O VAL A 35 -6.798 -20.872 17.055 1.00 0.00 O ATOM 509 CB VAL A 35 -9.220 -18.858 16.749 1.00 0.00 C ATOM 510 CG1 VAL A 35 -9.658 -17.424 16.448 1.00 0.00 C ATOM 511 CG2 VAL A 35 -10.394 -19.811 16.513 1.00 0.00 C ATOM 0 H VAL A 35 -9.640 -19.094 14.404 1.00 0.00 H new ATOM 0 HA VAL A 35 -7.205 -18.575 15.958 1.00 0.00 H new ATOM 0 HB VAL A 35 -8.899 -18.930 17.788 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -10.485 -17.151 17.103 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -8.822 -16.745 16.617 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -9.979 -17.352 15.409 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -11.221 -19.539 17.169 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -10.716 -19.741 15.474 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -10.082 -20.833 16.728 1.00 0.00 H new ATOM 521 N ASP A 36 -8.001 -21.630 15.380 1.00 0.00 N ATOM 522 CA ASP A 36 -7.551 -23.032 15.630 1.00 0.00 C ATOM 523 C ASP A 36 -6.395 -23.406 14.693 1.00 0.00 C ATOM 524 O ASP A 36 -5.893 -24.513 14.732 1.00 0.00 O ATOM 525 CB ASP A 36 -8.776 -23.900 15.334 1.00 0.00 C ATOM 526 CG ASP A 36 -9.072 -24.793 16.540 1.00 0.00 C ATOM 527 OD1 ASP A 36 -8.517 -25.878 16.599 1.00 0.00 O ATOM 528 OD2 ASP A 36 -9.850 -24.379 17.384 1.00 0.00 O ATOM 0 H ASP A 36 -8.647 -21.514 14.599 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.186 -23.166 16.648 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -9.638 -23.269 15.115 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -8.596 -24.512 14.450 1.00 0.00 H new ATOM 533 N LEU A 37 -5.965 -22.502 13.852 1.00 0.00 N ATOM 534 CA LEU A 37 -4.844 -22.826 12.921 1.00 0.00 C ATOM 535 C LEU A 37 -3.652 -23.389 13.704 1.00 0.00 C ATOM 536 O LEU A 37 -3.601 -23.312 14.915 1.00 0.00 O ATOM 537 CB LEU A 37 -4.472 -21.495 12.267 1.00 0.00 C ATOM 538 CG LEU A 37 -5.455 -21.180 11.137 1.00 0.00 C ATOM 539 CD1 LEU A 37 -5.062 -19.855 10.482 1.00 0.00 C ATOM 540 CD2 LEU A 37 -5.413 -22.297 10.092 1.00 0.00 C ATOM 0 H LEU A 37 -6.340 -21.557 13.770 1.00 0.00 H new ATOM 0 HA LEU A 37 -5.126 -23.578 12.184 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.489 -20.697 13.009 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.456 -21.543 11.875 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.464 -21.104 11.543 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.760 -19.626 9.676 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.093 -19.058 11.225 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.053 -19.935 10.077 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.114 -22.070 9.289 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.406 -22.375 9.683 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.690 -23.242 10.559 1.00 0.00 H new ATOM 552 N SER A 38 -2.694 -23.954 13.022 1.00 0.00 N ATOM 553 CA SER A 38 -1.509 -24.520 13.730 1.00 0.00 C ATOM 554 C SER A 38 -0.838 -23.442 14.586 1.00 0.00 C ATOM 555 O SER A 38 -1.196 -22.283 14.535 1.00 0.00 O ATOM 556 CB SER A 38 -0.568 -24.989 12.622 1.00 0.00 C ATOM 557 OG SER A 38 -1.035 -26.221 12.095 1.00 0.00 O ATOM 0 H SER A 38 -2.680 -24.049 12.006 1.00 0.00 H new ATOM 0 HA SER A 38 -1.782 -25.334 14.402 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.517 -24.239 11.832 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.442 -25.108 13.014 1.00 0.00 H new ATOM 0 HG SER A 38 -0.433 -26.522 11.383 1.00 0.00 H new ATOM 563 N ASP A 39 0.135 -23.818 15.371 1.00 0.00 N ATOM 564 CA ASP A 39 0.830 -22.817 16.230 1.00 0.00 C ATOM 565 C ASP A 39 1.656 -21.860 15.365 1.00 0.00 C ATOM 566 O ASP A 39 1.892 -20.725 15.731 1.00 0.00 O ATOM 567 CB ASP A 39 1.741 -23.642 17.139 1.00 0.00 C ATOM 568 CG ASP A 39 1.112 -23.756 18.529 1.00 0.00 C ATOM 569 OD1 ASP A 39 0.583 -22.763 19.001 1.00 0.00 O ATOM 570 OD2 ASP A 39 1.170 -24.833 19.098 1.00 0.00 O ATOM 0 H ASP A 39 0.479 -24.775 15.455 1.00 0.00 H new ATOM 0 HA ASP A 39 0.131 -22.205 16.800 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.892 -24.635 16.715 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.722 -23.173 17.210 1.00 0.00 H new ATOM 575 N SER A 40 2.099 -22.308 14.221 1.00 0.00 N ATOM 576 CA SER A 40 2.910 -21.422 13.337 1.00 0.00 C ATOM 577 C SER A 40 2.416 -21.517 11.890 1.00 0.00 C ATOM 578 O SER A 40 3.195 -21.639 10.966 1.00 0.00 O ATOM 579 CB SER A 40 4.340 -21.950 13.450 1.00 0.00 C ATOM 580 OG SER A 40 4.369 -23.321 13.082 1.00 0.00 O ATOM 0 H SER A 40 1.935 -23.248 13.861 1.00 0.00 H new ATOM 0 HA SER A 40 2.838 -20.374 13.628 1.00 0.00 H new ATOM 0 HB2 SER A 40 5.003 -21.375 12.804 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.704 -21.828 14.470 1.00 0.00 H new ATOM 0 HG SER A 40 5.286 -23.659 13.153 1.00 0.00 H new ATOM 586 N PHE A 41 1.129 -21.461 11.686 1.00 0.00 N ATOM 587 CA PHE A 41 0.591 -21.546 10.298 1.00 0.00 C ATOM 588 C PHE A 41 1.253 -20.480 9.414 1.00 0.00 C ATOM 589 O PHE A 41 1.315 -19.319 9.766 1.00 0.00 O ATOM 590 CB PHE A 41 -0.919 -21.290 10.447 1.00 0.00 C ATOM 591 CG PHE A 41 -1.533 -20.926 9.109 1.00 0.00 C ATOM 592 CD1 PHE A 41 -1.910 -21.932 8.211 1.00 0.00 C ATOM 593 CD2 PHE A 41 -1.722 -19.581 8.771 1.00 0.00 C ATOM 594 CE1 PHE A 41 -2.477 -21.593 6.977 1.00 0.00 C ATOM 595 CE2 PHE A 41 -2.288 -19.242 7.537 1.00 0.00 C ATOM 596 CZ PHE A 41 -2.665 -20.247 6.639 1.00 0.00 C ATOM 0 H PHE A 41 0.427 -21.360 12.419 1.00 0.00 H new ATOM 0 HA PHE A 41 0.789 -22.508 9.825 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -1.406 -22.179 10.847 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.088 -20.485 11.162 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.763 -22.970 8.471 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.431 -18.805 9.463 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -2.769 -22.369 6.286 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.434 -18.204 7.277 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.101 -19.985 5.686 1.00 0.00 H new ATOM 606 N MET A 42 1.733 -20.869 8.265 1.00 0.00 N ATOM 607 CA MET A 42 2.373 -19.877 7.353 1.00 0.00 C ATOM 608 C MET A 42 1.461 -19.627 6.154 1.00 0.00 C ATOM 609 O MET A 42 0.712 -20.490 5.739 1.00 0.00 O ATOM 610 CB MET A 42 3.690 -20.514 6.898 1.00 0.00 C ATOM 611 CG MET A 42 4.470 -21.022 8.116 1.00 0.00 C ATOM 612 SD MET A 42 4.517 -22.831 8.095 1.00 0.00 S ATOM 613 CE MET A 42 5.285 -23.017 6.468 1.00 0.00 C ATOM 0 H MET A 42 1.710 -21.828 7.918 1.00 0.00 H new ATOM 0 HA MET A 42 2.547 -18.920 7.844 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.488 -21.339 6.214 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.287 -19.785 6.351 1.00 0.00 H new ATOM 0 HG2 MET A 42 5.484 -20.622 8.104 1.00 0.00 H new ATOM 0 HG3 MET A 42 3.999 -20.671 9.034 1.00 0.00 H new ATOM 0 HE1 MET A 42 6.041 -23.801 6.510 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.524 -23.285 5.735 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.753 -22.077 6.177 1.00 0.00 H new ATOM 623 N CYS A 43 1.509 -18.453 5.597 1.00 0.00 N ATOM 624 CA CYS A 43 0.638 -18.150 4.429 1.00 0.00 C ATOM 625 C CYS A 43 1.002 -19.046 3.240 1.00 0.00 C ATOM 626 O CYS A 43 2.164 -19.219 2.935 1.00 0.00 O ATOM 627 CB CYS A 43 0.935 -16.695 4.091 1.00 0.00 C ATOM 628 SG CYS A 43 -0.335 -16.059 2.973 1.00 0.00 S ATOM 0 H CYS A 43 2.113 -17.689 5.899 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.415 -18.323 4.649 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.963 -16.098 5.003 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.917 -16.613 3.626 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.677 -14.860 3.342 1.00 0.00 H new ATOM 633 N PRO A 44 -0.005 -19.575 2.589 1.00 0.00 N ATOM 634 CA PRO A 44 0.237 -20.437 1.411 1.00 0.00 C ATOM 635 C PRO A 44 0.622 -19.583 0.193 1.00 0.00 C ATOM 636 O PRO A 44 0.882 -20.098 -0.875 1.00 0.00 O ATOM 637 CB PRO A 44 -1.105 -21.125 1.184 1.00 0.00 C ATOM 638 CG PRO A 44 -2.123 -20.206 1.785 1.00 0.00 C ATOM 639 CD PRO A 44 -1.439 -19.429 2.881 1.00 0.00 C ATOM 0 HA PRO A 44 1.053 -21.144 1.561 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.293 -21.281 0.122 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.130 -22.106 1.659 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -2.524 -19.531 1.029 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.964 -20.773 2.184 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.742 -18.382 2.875 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.687 -19.827 3.865 1.00 0.00 H new ATOM 647 N ALA A 45 0.652 -18.280 0.341 1.00 0.00 N ATOM 648 CA ALA A 45 1.011 -17.410 -0.814 1.00 0.00 C ATOM 649 C ALA A 45 2.276 -16.599 -0.514 1.00 0.00 C ATOM 650 O ALA A 45 3.133 -16.439 -1.360 1.00 0.00 O ATOM 651 CB ALA A 45 -0.188 -16.480 -0.992 1.00 0.00 C ATOM 0 H ALA A 45 0.444 -17.787 1.209 1.00 0.00 H new ATOM 0 HA ALA A 45 1.221 -17.992 -1.711 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.003 -15.804 -1.827 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.081 -17.072 -1.195 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.337 -15.900 -0.081 1.00 0.00 H new ATOM 657 N CYS A 46 2.398 -16.079 0.676 1.00 0.00 N ATOM 658 CA CYS A 46 3.611 -15.272 1.007 1.00 0.00 C ATOM 659 C CYS A 46 4.393 -15.898 2.186 1.00 0.00 C ATOM 660 O CYS A 46 5.397 -15.370 2.623 1.00 0.00 O ATOM 661 CB CYS A 46 3.073 -13.852 1.308 1.00 0.00 C ATOM 662 SG CYS A 46 2.630 -13.638 3.056 1.00 0.00 S ATOM 0 H CYS A 46 1.717 -16.175 1.430 1.00 0.00 H new ATOM 0 HA CYS A 46 4.335 -15.242 0.193 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.827 -13.115 1.034 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.198 -13.658 0.688 1.00 0.00 H new ATOM 0 HG CYS A 46 1.365 -13.355 3.152 1.00 0.00 H new ATOM 667 N ARG A 47 3.952 -17.029 2.680 1.00 0.00 N ATOM 668 CA ARG A 47 4.673 -17.714 3.801 1.00 0.00 C ATOM 669 C ARG A 47 4.798 -16.827 5.049 1.00 0.00 C ATOM 670 O ARG A 47 5.668 -17.038 5.872 1.00 0.00 O ATOM 671 CB ARG A 47 6.060 -18.037 3.244 1.00 0.00 C ATOM 672 CG ARG A 47 6.397 -19.501 3.533 1.00 0.00 C ATOM 673 CD ARG A 47 7.789 -19.827 2.987 1.00 0.00 C ATOM 674 NE ARG A 47 7.713 -21.258 2.582 1.00 0.00 N ATOM 675 CZ ARG A 47 8.266 -22.177 3.324 1.00 0.00 C ATOM 676 NH1 ARG A 47 7.939 -22.283 4.584 1.00 0.00 N ATOM 677 NH2 ARG A 47 9.148 -22.988 2.808 1.00 0.00 N ATOM 0 H ARG A 47 3.116 -17.512 2.352 1.00 0.00 H new ATOM 0 HA ARG A 47 4.127 -18.600 4.124 1.00 0.00 H new ATOM 0 HB2 ARG A 47 6.084 -17.852 2.170 1.00 0.00 H new ATOM 0 HB3 ARG A 47 6.807 -17.385 3.697 1.00 0.00 H new ATOM 0 HG2 ARG A 47 6.364 -19.687 4.607 1.00 0.00 H new ATOM 0 HG3 ARG A 47 5.654 -20.153 3.074 1.00 0.00 H new ATOM 0 HD2 ARG A 47 8.041 -19.189 2.140 1.00 0.00 H new ATOM 0 HD3 ARG A 47 8.558 -19.670 3.744 1.00 0.00 H new ATOM 0 HE ARG A 47 7.228 -21.520 1.724 1.00 0.00 H new ATOM 0 HH11 ARG A 47 7.251 -21.647 4.988 1.00 0.00 H new ATOM 0 HH12 ARG A 47 8.371 -23.002 5.164 1.00 0.00 H new ATOM 0 HH21 ARG A 47 9.405 -22.903 1.825 1.00 0.00 H new ATOM 0 HH22 ARG A 47 9.581 -23.707 3.388 1.00 0.00 H new ATOM 691 N SER A 48 3.944 -15.854 5.220 1.00 0.00 N ATOM 692 CA SER A 48 4.044 -14.998 6.440 1.00 0.00 C ATOM 693 C SER A 48 3.519 -15.770 7.657 1.00 0.00 C ATOM 694 O SER A 48 2.862 -16.781 7.507 1.00 0.00 O ATOM 695 CB SER A 48 3.166 -13.778 6.166 1.00 0.00 C ATOM 696 OG SER A 48 3.914 -12.807 5.449 1.00 0.00 O ATOM 0 H SER A 48 3.189 -15.615 4.577 1.00 0.00 H new ATOM 0 HA SER A 48 5.073 -14.707 6.652 1.00 0.00 H new ATOM 0 HB2 SER A 48 2.287 -14.071 5.593 1.00 0.00 H new ATOM 0 HB3 SER A 48 2.808 -13.356 7.105 1.00 0.00 H new ATOM 0 HG SER A 48 3.700 -12.868 4.495 1.00 0.00 H new ATOM 702 N PRO A 49 3.824 -15.270 8.829 1.00 0.00 N ATOM 703 CA PRO A 49 3.369 -15.936 10.075 1.00 0.00 C ATOM 704 C PRO A 49 1.864 -15.723 10.277 1.00 0.00 C ATOM 705 O PRO A 49 1.344 -14.650 10.046 1.00 0.00 O ATOM 706 CB PRO A 49 4.171 -15.239 11.169 1.00 0.00 C ATOM 707 CG PRO A 49 4.520 -13.898 10.602 1.00 0.00 C ATOM 708 CD PRO A 49 4.610 -14.057 9.106 1.00 0.00 C ATOM 0 HA PRO A 49 3.523 -17.015 10.065 1.00 0.00 H new ATOM 0 HB2 PRO A 49 3.587 -15.140 12.084 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.067 -15.805 11.422 1.00 0.00 H new ATOM 0 HG2 PRO A 49 3.763 -13.160 10.866 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.467 -13.543 11.009 1.00 0.00 H new ATOM 0 HD2 PRO A 49 4.202 -13.190 8.587 1.00 0.00 H new ATOM 0 HD3 PRO A 49 5.644 -14.167 8.778 1.00 0.00 H new ATOM 716 N LYS A 50 1.162 -16.739 10.705 1.00 0.00 N ATOM 717 CA LYS A 50 -0.309 -16.602 10.922 1.00 0.00 C ATOM 718 C LYS A 50 -0.623 -15.351 11.742 1.00 0.00 C ATOM 719 O LYS A 50 -1.673 -14.755 11.598 1.00 0.00 O ATOM 720 CB LYS A 50 -0.710 -17.862 11.689 1.00 0.00 C ATOM 721 CG LYS A 50 -2.224 -17.875 11.905 1.00 0.00 C ATOM 722 CD LYS A 50 -2.559 -18.779 13.094 1.00 0.00 C ATOM 723 CE LYS A 50 -3.826 -18.270 13.783 1.00 0.00 C ATOM 724 NZ LYS A 50 -3.377 -17.105 14.596 1.00 0.00 N ATOM 0 H LYS A 50 1.545 -17.661 10.914 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.853 -16.499 9.983 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.405 -18.749 11.135 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.196 -17.894 12.650 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.585 -16.863 12.090 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.728 -18.234 11.007 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.704 -19.805 12.755 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.729 -18.791 13.800 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.581 -17.976 13.054 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.272 -19.042 14.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.566 -17.290 15.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.357 -16.957 14.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.894 -16.253 14.297 1.00 0.00 H new ATOM 738 N ASN A 51 0.274 -14.938 12.590 1.00 0.00 N ATOM 739 CA ASN A 51 0.010 -13.715 13.397 1.00 0.00 C ATOM 740 C ASN A 51 -0.128 -12.501 12.476 1.00 0.00 C ATOM 741 O ASN A 51 -0.607 -11.458 12.875 1.00 0.00 O ATOM 742 CB ASN A 51 1.222 -13.566 14.316 1.00 0.00 C ATOM 743 CG ASN A 51 0.932 -12.496 15.372 1.00 0.00 C ATOM 744 OD1 ASN A 51 -0.212 -12.192 15.647 1.00 0.00 O ATOM 745 ND2 ASN A 51 1.927 -11.909 15.978 1.00 0.00 N ATOM 0 H ASN A 51 1.173 -15.390 12.759 1.00 0.00 H new ATOM 0 HA ASN A 51 -0.916 -13.788 13.968 1.00 0.00 H new ATOM 0 HB2 ASN A 51 1.445 -14.518 14.799 1.00 0.00 H new ATOM 0 HB3 ASN A 51 2.101 -13.289 13.734 1.00 0.00 H new ATOM 0 HD21 ASN A 51 1.745 -11.195 16.683 1.00 0.00 H new ATOM 0 HD22 ASN A 51 2.887 -12.164 15.747 1.00 0.00 H new ATOM 752 N GLN A 52 0.278 -12.628 11.240 1.00 0.00 N ATOM 753 CA GLN A 52 0.155 -11.483 10.298 1.00 0.00 C ATOM 754 C GLN A 52 -1.226 -11.493 9.631 1.00 0.00 C ATOM 755 O GLN A 52 -1.547 -10.627 8.840 1.00 0.00 O ATOM 756 CB GLN A 52 1.259 -11.705 9.262 1.00 0.00 C ATOM 757 CG GLN A 52 2.158 -10.470 9.202 1.00 0.00 C ATOM 758 CD GLN A 52 1.322 -9.256 8.793 1.00 0.00 C ATOM 759 OE1 GLN A 52 0.595 -9.319 7.712 1.00 0.00 O flip ATOM 760 NE2 GLN A 52 1.332 -8.241 9.462 1.00 0.00 N flip ATOM 0 H GLN A 52 0.688 -13.474 10.845 1.00 0.00 H new ATOM 0 HA GLN A 52 0.256 -10.520 10.799 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.848 -12.584 9.525 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.820 -11.896 8.283 1.00 0.00 H new ATOM 0 HG2 GLN A 52 2.622 -10.296 10.173 1.00 0.00 H new ATOM 0 HG3 GLN A 52 2.965 -10.628 8.487 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.901 -8.193 10.307 1.00 0.00 H new ATOM 0 HE22 GLN A 52 0.771 -7.438 9.178 1.00 0.00 H new ATOM 769 N PHE A 53 -2.052 -12.465 9.938 1.00 0.00 N ATOM 770 CA PHE A 53 -3.403 -12.507 9.309 1.00 0.00 C ATOM 771 C PHE A 53 -4.403 -11.697 10.137 1.00 0.00 C ATOM 772 O PHE A 53 -4.545 -11.894 11.327 1.00 0.00 O ATOM 773 CB PHE A 53 -3.801 -13.983 9.303 1.00 0.00 C ATOM 774 CG PHE A 53 -3.040 -14.706 8.218 1.00 0.00 C ATOM 775 CD1 PHE A 53 -1.672 -14.956 8.369 1.00 0.00 C ATOM 776 CD2 PHE A 53 -3.706 -15.129 7.061 1.00 0.00 C ATOM 777 CE1 PHE A 53 -0.968 -15.628 7.363 1.00 0.00 C ATOM 778 CE2 PHE A 53 -3.002 -15.801 6.055 1.00 0.00 C ATOM 779 CZ PHE A 53 -1.633 -16.051 6.206 1.00 0.00 C ATOM 0 H PHE A 53 -1.849 -13.222 10.591 1.00 0.00 H new ATOM 0 HA PHE A 53 -3.395 -12.080 8.306 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.587 -14.432 10.273 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.874 -14.081 9.136 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.159 -14.630 9.262 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.762 -14.937 6.945 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.088 -15.820 7.479 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -3.515 -16.127 5.162 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.090 -16.570 5.430 1.00 0.00 H new ATOM 789 N LYS A 54 -5.105 -10.794 9.511 1.00 0.00 N ATOM 790 CA LYS A 54 -6.106 -9.976 10.254 1.00 0.00 C ATOM 791 C LYS A 54 -7.519 -10.379 9.824 1.00 0.00 C ATOM 792 O LYS A 54 -7.828 -10.427 8.650 1.00 0.00 O ATOM 793 CB LYS A 54 -5.811 -8.530 9.858 1.00 0.00 C ATOM 794 CG LYS A 54 -5.793 -7.653 11.112 1.00 0.00 C ATOM 795 CD LYS A 54 -7.089 -6.845 11.186 1.00 0.00 C ATOM 796 CE LYS A 54 -6.788 -5.370 10.910 1.00 0.00 C ATOM 797 NZ LYS A 54 -7.949 -4.887 10.112 1.00 0.00 N ATOM 0 H LYS A 54 -5.029 -10.586 8.515 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.045 -10.116 11.333 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -4.851 -8.470 9.345 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.568 -8.171 9.160 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.687 -8.274 12.002 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -4.934 -6.982 11.088 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -7.807 -7.223 10.459 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -7.544 -6.956 12.170 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -6.684 -4.807 11.838 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.854 -5.253 10.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -7.818 -3.881 9.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -8.018 -5.437 9.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -8.823 -5.005 10.664 1.00 0.00 H new ATOM 811 N SER A 55 -8.374 -10.682 10.761 1.00 0.00 N ATOM 812 CA SER A 55 -9.760 -11.093 10.394 1.00 0.00 C ATOM 813 C SER A 55 -10.417 -10.046 9.498 1.00 0.00 C ATOM 814 O SER A 55 -9.802 -9.083 9.085 1.00 0.00 O ATOM 815 CB SER A 55 -10.516 -11.198 11.716 1.00 0.00 C ATOM 816 OG SER A 55 -10.547 -9.928 12.349 1.00 0.00 O ATOM 0 H SER A 55 -8.175 -10.663 11.761 1.00 0.00 H new ATOM 0 HA SER A 55 -9.764 -12.032 9.841 1.00 0.00 H new ATOM 0 HB2 SER A 55 -11.532 -11.552 11.539 1.00 0.00 H new ATOM 0 HB3 SER A 55 -10.033 -11.928 12.366 1.00 0.00 H new ATOM 0 HG SER A 55 -11.034 -9.997 13.197 1.00 0.00 H new ATOM 822 N ILE A 56 -11.670 -10.233 9.205 1.00 0.00 N ATOM 823 CA ILE A 56 -12.397 -9.256 8.344 1.00 0.00 C ATOM 824 C ILE A 56 -13.742 -8.899 8.983 1.00 0.00 C ATOM 825 O ILE A 56 -14.780 -9.393 8.590 1.00 0.00 O ATOM 826 CB ILE A 56 -12.604 -9.969 7.005 1.00 0.00 C ATOM 827 CG1 ILE A 56 -13.396 -11.259 7.222 1.00 0.00 C ATOM 828 CG2 ILE A 56 -11.243 -10.305 6.390 1.00 0.00 C ATOM 829 CD1 ILE A 56 -14.759 -11.143 6.537 1.00 0.00 C ATOM 0 H ILE A 56 -12.228 -11.024 9.525 1.00 0.00 H new ATOM 0 HA ILE A 56 -11.845 -8.325 8.218 1.00 0.00 H new ATOM 0 HB ILE A 56 -13.158 -9.315 6.332 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -12.845 -12.109 6.818 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -13.528 -11.442 8.288 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -11.390 -10.813 5.437 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -10.680 -9.386 6.229 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -10.689 -10.956 7.066 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -15.323 -12.063 6.692 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -15.309 -10.304 6.962 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -14.617 -10.980 5.469 1.00 0.00 H new