USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=13 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 92:sc= 0.0176 USER MOD Set 1.2: A 13 CYS SG : rot -81:sc= -0.952 USER MOD Set 1.3: A 43 CYS SG : rot 83:sc= 0.166 USER MOD Set 1.4: A 46 CYS SG : rot -122:sc= -1.19 USER MOD Set 1.5: A 48 SER OG : rot 120:sc= 1.11 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 -69:sc= 0.0301 USER MOD Single : A 17 TYR OH : rot -143:sc= -0.289 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 83:sc= 0.895 USER MOD Single : A 38 SER OG : rot 180:sc= 0.0222 USER MOD Single : A 40 SER OG : rot 25:sc= 0.00402 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -0.0559 K(o=-0.056,f=-1.9!) USER MOD Single : A 52 GLN :FLIP amide:sc= -2.33 F(o=-6.1,f=-2.3) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0.0384 USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 7 -13.453 -14.609 8.911 1.00 0.00 N ATOM 89 CA LYS A 7 -12.554 -14.449 7.732 1.00 0.00 C ATOM 90 C LYS A 7 -11.365 -13.562 8.106 1.00 0.00 C ATOM 91 O LYS A 7 -11.525 -12.407 8.446 1.00 0.00 O ATOM 92 CB LYS A 7 -13.408 -13.771 6.662 1.00 0.00 C ATOM 93 CG LYS A 7 -13.376 -14.602 5.378 1.00 0.00 C ATOM 94 CD LYS A 7 -14.618 -15.493 5.317 1.00 0.00 C ATOM 95 CE LYS A 7 -15.826 -14.655 4.894 1.00 0.00 C ATOM 96 NZ LYS A 7 -16.631 -15.558 4.025 1.00 0.00 N ATOM 0 HA LYS A 7 -12.154 -15.401 7.384 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -14.434 -13.666 7.014 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -13.034 -12.766 6.466 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.343 -13.946 4.508 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.474 -15.214 5.350 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.461 -16.307 4.609 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.800 -15.948 6.290 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -16.400 -14.324 5.759 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.517 -13.760 4.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -17.479 -15.056 3.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -16.060 -15.852 3.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -16.916 -16.398 4.567 1.00 0.00 H new ATOM 110 N TYR A 8 -10.174 -14.090 8.052 1.00 0.00 N ATOM 111 CA TYR A 8 -8.982 -13.269 8.412 1.00 0.00 C ATOM 112 C TYR A 8 -8.289 -12.772 7.142 1.00 0.00 C ATOM 113 O TYR A 8 -8.282 -13.439 6.128 1.00 0.00 O ATOM 114 CB TYR A 8 -8.064 -14.214 9.189 1.00 0.00 C ATOM 115 CG TYR A 8 -8.473 -14.252 10.646 1.00 0.00 C ATOM 116 CD1 TYR A 8 -9.818 -14.432 10.995 1.00 0.00 C ATOM 117 CD2 TYR A 8 -7.504 -14.119 11.648 1.00 0.00 C ATOM 118 CE1 TYR A 8 -10.194 -14.480 12.342 1.00 0.00 C ATOM 119 CE2 TYR A 8 -7.879 -14.165 12.997 1.00 0.00 C ATOM 120 CZ TYR A 8 -9.223 -14.348 13.345 1.00 0.00 C ATOM 121 OH TYR A 8 -9.589 -14.396 14.678 1.00 0.00 O ATOM 0 H TYR A 8 -9.974 -15.051 7.775 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.247 -12.390 8.999 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.115 -15.216 8.762 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.029 -13.882 9.102 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -10.566 -14.534 10.223 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.467 -13.981 11.381 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.231 -14.619 12.609 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.131 -14.059 13.769 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.793 -14.289 15.240 1.00 0.00 H new ATOM 131 N GLU A 9 -7.708 -11.605 7.188 1.00 0.00 N ATOM 132 CA GLU A 9 -7.018 -11.068 5.980 1.00 0.00 C ATOM 133 C GLU A 9 -5.525 -10.880 6.263 1.00 0.00 C ATOM 134 O GLU A 9 -5.141 -10.257 7.233 1.00 0.00 O ATOM 135 CB GLU A 9 -7.687 -9.720 5.709 1.00 0.00 C ATOM 136 CG GLU A 9 -7.230 -9.185 4.350 1.00 0.00 C ATOM 137 CD GLU A 9 -7.417 -7.667 4.312 1.00 0.00 C ATOM 138 OE1 GLU A 9 -8.500 -7.215 4.644 1.00 0.00 O ATOM 139 OE2 GLU A 9 -6.473 -6.982 3.951 1.00 0.00 O ATOM 0 H GLU A 9 -7.681 -11.000 8.009 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.096 -11.741 5.126 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.771 -9.831 5.721 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.430 -9.010 6.496 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.183 -9.438 4.181 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.804 -9.653 3.551 1.00 0.00 H new ATOM 146 N CYS A 10 -4.681 -11.413 5.423 1.00 0.00 N ATOM 147 CA CYS A 10 -3.214 -11.263 5.643 1.00 0.00 C ATOM 148 C CYS A 10 -2.791 -9.816 5.404 1.00 0.00 C ATOM 149 O CYS A 10 -2.805 -9.336 4.288 1.00 0.00 O ATOM 150 CB CYS A 10 -2.559 -12.161 4.596 1.00 0.00 C ATOM 151 SG CYS A 10 -0.866 -12.564 5.090 1.00 0.00 S ATOM 0 H CYS A 10 -4.943 -11.946 4.594 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.928 -11.530 6.661 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.139 -13.076 4.477 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.554 -11.660 3.628 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.865 -13.669 5.774 1.00 0.00 H new ATOM 156 N GLU A 11 -2.391 -9.123 6.429 1.00 0.00 N ATOM 157 CA GLU A 11 -1.944 -7.717 6.230 1.00 0.00 C ATOM 158 C GLU A 11 -0.632 -7.702 5.436 1.00 0.00 C ATOM 159 O GLU A 11 -0.177 -6.669 4.986 1.00 0.00 O ATOM 160 CB GLU A 11 -1.718 -7.170 7.637 1.00 0.00 C ATOM 161 CG GLU A 11 -2.655 -5.987 7.883 1.00 0.00 C ATOM 162 CD GLU A 11 -1.970 -4.693 7.437 1.00 0.00 C ATOM 163 OE1 GLU A 11 -1.145 -4.761 6.540 1.00 0.00 O ATOM 164 OE2 GLU A 11 -2.283 -3.657 7.999 1.00 0.00 O ATOM 0 H GLU A 11 -2.353 -9.464 7.390 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.670 -7.122 5.675 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.900 -7.951 8.375 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.681 -6.856 7.754 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.586 -6.126 7.334 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.914 -5.928 8.940 1.00 0.00 H new ATOM 171 N ALA A 12 -0.013 -8.845 5.275 1.00 0.00 N ATOM 172 CA ALA A 12 1.276 -8.903 4.532 1.00 0.00 C ATOM 173 C ALA A 12 1.055 -9.020 3.017 1.00 0.00 C ATOM 174 O ALA A 12 1.779 -8.427 2.242 1.00 0.00 O ATOM 175 CB ALA A 12 1.974 -10.156 5.062 1.00 0.00 C ATOM 0 H ALA A 12 -0.349 -9.741 5.628 1.00 0.00 H new ATOM 0 HA ALA A 12 1.862 -7.996 4.681 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.937 -10.274 4.564 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.130 -10.058 6.136 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.353 -11.030 4.864 1.00 0.00 H new ATOM 181 N CYS A 13 0.088 -9.788 2.575 1.00 0.00 N ATOM 182 CA CYS A 13 -0.109 -9.923 1.100 1.00 0.00 C ATOM 183 C CYS A 13 -1.550 -9.583 0.684 1.00 0.00 C ATOM 184 O CYS A 13 -1.784 -9.062 -0.388 1.00 0.00 O ATOM 185 CB CYS A 13 0.265 -11.385 0.783 1.00 0.00 C ATOM 186 SG CYS A 13 -1.067 -12.526 1.251 1.00 0.00 S ATOM 0 H CYS A 13 -0.560 -10.317 3.159 1.00 0.00 H new ATOM 0 HA CYS A 13 0.509 -9.223 0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.475 -11.486 -0.282 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.178 -11.652 1.315 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.004 -12.767 2.527 1.00 0.00 H new ATOM 191 N GLY A 14 -2.513 -9.867 1.514 1.00 0.00 N ATOM 192 CA GLY A 14 -3.925 -9.549 1.148 1.00 0.00 C ATOM 193 C GLY A 14 -4.716 -10.846 0.953 1.00 0.00 C ATOM 194 O GLY A 14 -5.740 -10.870 0.300 1.00 0.00 O ATOM 0 H GLY A 14 -2.387 -10.304 2.427 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.386 -8.946 1.930 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.949 -8.957 0.233 1.00 0.00 H new ATOM 198 N TYR A 15 -4.251 -11.923 1.520 1.00 0.00 N ATOM 199 CA TYR A 15 -4.972 -13.218 1.380 1.00 0.00 C ATOM 200 C TYR A 15 -6.097 -13.292 2.413 1.00 0.00 C ATOM 201 O TYR A 15 -6.056 -12.637 3.435 1.00 0.00 O ATOM 202 CB TYR A 15 -3.911 -14.287 1.652 1.00 0.00 C ATOM 203 CG TYR A 15 -4.554 -15.654 1.675 1.00 0.00 C ATOM 204 CD1 TYR A 15 -5.062 -16.166 2.874 1.00 0.00 C ATOM 205 CD2 TYR A 15 -4.640 -16.408 0.499 1.00 0.00 C ATOM 206 CE1 TYR A 15 -5.656 -17.433 2.898 1.00 0.00 C ATOM 207 CE2 TYR A 15 -5.234 -17.675 0.522 1.00 0.00 C ATOM 208 CZ TYR A 15 -5.742 -18.188 1.722 1.00 0.00 C ATOM 209 OH TYR A 15 -6.328 -19.439 1.745 1.00 0.00 O ATOM 0 H TYR A 15 -3.398 -11.962 2.078 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.430 -13.345 0.399 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -3.140 -14.251 0.882 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.420 -14.090 2.605 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.996 -15.583 3.781 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -4.248 -16.012 -0.426 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -6.048 -17.828 3.823 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -5.301 -18.257 -0.385 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.755 -20.060 2.241 1.00 0.00 H new ATOM 219 N ILE A 16 -7.102 -14.079 2.156 1.00 0.00 N ATOM 220 CA ILE A 16 -8.226 -14.182 3.129 1.00 0.00 C ATOM 221 C ILE A 16 -8.380 -15.629 3.611 1.00 0.00 C ATOM 222 O ILE A 16 -8.803 -16.497 2.874 1.00 0.00 O ATOM 223 CB ILE A 16 -9.468 -13.721 2.352 1.00 0.00 C ATOM 224 CG1 ILE A 16 -9.409 -12.205 2.151 1.00 0.00 C ATOM 225 CG2 ILE A 16 -10.739 -14.072 3.133 1.00 0.00 C ATOM 226 CD1 ILE A 16 -8.380 -11.868 1.070 1.00 0.00 C ATOM 0 H ILE A 16 -7.195 -14.654 1.318 1.00 0.00 H new ATOM 0 HA ILE A 16 -8.063 -13.576 4.020 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.488 -14.225 1.386 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -10.390 -11.828 1.863 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -9.142 -11.714 3.087 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.613 -13.741 2.573 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.790 -15.151 3.280 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.719 -13.574 4.103 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.341 -10.788 0.929 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.399 -12.230 1.376 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.667 -12.346 0.133 1.00 0.00 H new ATOM 238 N TYR A 17 -8.052 -15.889 4.847 1.00 0.00 N ATOM 239 CA TYR A 17 -8.194 -17.273 5.378 1.00 0.00 C ATOM 240 C TYR A 17 -9.671 -17.570 5.654 1.00 0.00 C ATOM 241 O TYR A 17 -10.342 -16.839 6.356 1.00 0.00 O ATOM 242 CB TYR A 17 -7.382 -17.289 6.680 1.00 0.00 C ATOM 243 CG TYR A 17 -7.666 -18.564 7.446 1.00 0.00 C ATOM 244 CD1 TYR A 17 -7.093 -19.772 7.035 1.00 0.00 C ATOM 245 CD2 TYR A 17 -8.512 -18.535 8.562 1.00 0.00 C ATOM 246 CE1 TYR A 17 -7.365 -20.952 7.738 1.00 0.00 C ATOM 247 CE2 TYR A 17 -8.783 -19.714 9.266 1.00 0.00 C ATOM 248 CZ TYR A 17 -8.210 -20.922 8.854 1.00 0.00 C ATOM 249 OH TYR A 17 -8.479 -22.085 9.546 1.00 0.00 O ATOM 0 H TYR A 17 -7.692 -15.203 5.511 1.00 0.00 H new ATOM 0 HA TYR A 17 -7.840 -18.029 4.677 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.318 -17.218 6.456 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.638 -16.423 7.290 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.440 -19.795 6.175 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.955 -17.603 8.879 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.923 -21.885 7.420 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.434 -19.691 10.127 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.411 -22.077 9.849 1.00 0.00 H new ATOM 259 N GLU A 18 -10.177 -18.642 5.113 1.00 0.00 N ATOM 260 CA GLU A 18 -11.604 -18.992 5.350 1.00 0.00 C ATOM 261 C GLU A 18 -11.694 -20.117 6.390 1.00 0.00 C ATOM 262 O GLU A 18 -11.304 -21.235 6.117 1.00 0.00 O ATOM 263 CB GLU A 18 -12.123 -19.471 3.993 1.00 0.00 C ATOM 264 CG GLU A 18 -12.496 -18.260 3.136 1.00 0.00 C ATOM 265 CD GLU A 18 -13.398 -18.709 1.984 1.00 0.00 C ATOM 266 OE1 GLU A 18 -14.167 -19.634 2.186 1.00 0.00 O ATOM 267 OE2 GLU A 18 -13.304 -18.119 0.921 1.00 0.00 O ATOM 0 H GLU A 18 -9.664 -19.291 4.517 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.185 -18.152 5.732 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.361 -20.066 3.489 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.992 -20.115 4.130 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -13.009 -17.515 3.744 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -11.596 -17.787 2.744 1.00 0.00 H new ATOM 274 N PRO A 19 -12.202 -19.792 7.555 1.00 0.00 N ATOM 275 CA PRO A 19 -12.329 -20.808 8.629 1.00 0.00 C ATOM 276 C PRO A 19 -13.384 -21.853 8.270 1.00 0.00 C ATOM 277 O PRO A 19 -13.074 -22.995 7.994 1.00 0.00 O ATOM 278 CB PRO A 19 -12.739 -19.990 9.852 1.00 0.00 C ATOM 279 CG PRO A 19 -13.363 -18.744 9.308 1.00 0.00 C ATOM 280 CD PRO A 19 -12.705 -18.474 7.979 1.00 0.00 C ATOM 0 HA PRO A 19 -11.411 -21.372 8.795 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -13.443 -20.542 10.475 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -11.876 -19.757 10.476 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.439 -18.871 9.188 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -13.214 -17.907 9.990 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -13.414 -18.067 7.258 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -11.896 -17.750 8.074 1.00 0.00 H new ATOM 288 N GLU A 20 -14.625 -21.469 8.271 1.00 0.00 N ATOM 289 CA GLU A 20 -15.717 -22.429 7.929 1.00 0.00 C ATOM 290 C GLU A 20 -15.370 -23.208 6.653 1.00 0.00 C ATOM 291 O GLU A 20 -15.826 -24.314 6.446 1.00 0.00 O ATOM 292 CB GLU A 20 -16.949 -21.553 7.703 1.00 0.00 C ATOM 293 CG GLU A 20 -18.134 -22.432 7.297 1.00 0.00 C ATOM 294 CD GLU A 20 -19.327 -21.543 6.937 1.00 0.00 C ATOM 295 OE1 GLU A 20 -19.104 -20.387 6.618 1.00 0.00 O ATOM 296 OE2 GLU A 20 -20.442 -22.034 6.987 1.00 0.00 O ATOM 0 H GLU A 20 -14.938 -20.524 8.495 1.00 0.00 H new ATOM 0 HA GLU A 20 -15.875 -23.169 8.713 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -17.187 -21.001 8.612 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -16.746 -20.816 6.926 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -17.863 -23.057 6.446 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -18.400 -23.103 8.114 1.00 0.00 H new ATOM 303 N LYS A 21 -14.562 -22.638 5.800 1.00 0.00 N ATOM 304 CA LYS A 21 -14.184 -23.346 4.543 1.00 0.00 C ATOM 305 C LYS A 21 -12.877 -24.116 4.743 1.00 0.00 C ATOM 306 O LYS A 21 -12.679 -25.178 4.185 1.00 0.00 O ATOM 307 CB LYS A 21 -14.005 -22.242 3.500 1.00 0.00 C ATOM 308 CG LYS A 21 -14.631 -22.683 2.175 1.00 0.00 C ATOM 309 CD LYS A 21 -16.117 -22.317 2.167 1.00 0.00 C ATOM 310 CE LYS A 21 -16.362 -21.200 1.150 1.00 0.00 C ATOM 311 NZ LYS A 21 -17.613 -21.595 0.442 1.00 0.00 N ATOM 0 H LYS A 21 -14.148 -21.714 5.919 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.937 -24.073 4.237 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -14.473 -21.321 3.847 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.945 -22.028 3.360 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.122 -22.200 1.341 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.509 -23.758 2.043 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -16.716 -23.192 1.914 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -16.428 -21.994 3.160 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.475 -20.234 1.643 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.527 -21.108 0.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.848 -20.878 -0.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -17.473 -22.515 -0.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -18.392 -21.669 1.128 1.00 0.00 H new ATOM 325 N GLY A 22 -11.988 -23.595 5.541 1.00 0.00 N ATOM 326 CA GLY A 22 -10.701 -24.302 5.784 1.00 0.00 C ATOM 327 C GLY A 22 -9.666 -23.878 4.743 1.00 0.00 C ATOM 328 O GLY A 22 -9.998 -23.431 3.663 1.00 0.00 O ATOM 0 H GLY A 22 -12.097 -22.710 6.036 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.335 -24.075 6.785 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.855 -25.380 5.738 1.00 0.00 H new ATOM 332 N ASP A 23 -8.411 -24.025 5.062 1.00 0.00 N ATOM 333 CA ASP A 23 -7.340 -23.645 4.101 1.00 0.00 C ATOM 334 C ASP A 23 -7.070 -24.802 3.141 1.00 0.00 C ATOM 335 O ASP A 23 -5.981 -25.340 3.092 1.00 0.00 O ATOM 336 CB ASP A 23 -6.110 -23.366 4.962 1.00 0.00 C ATOM 337 CG ASP A 23 -5.235 -22.317 4.273 1.00 0.00 C ATOM 338 OD1 ASP A 23 -5.350 -22.177 3.067 1.00 0.00 O ATOM 339 OD2 ASP A 23 -4.465 -21.670 4.964 1.00 0.00 O ATOM 0 H ASP A 23 -8.079 -24.394 5.953 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.613 -22.781 3.496 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.415 -23.012 5.947 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.543 -24.285 5.115 1.00 0.00 H new ATOM 344 N LYS A 24 -8.056 -25.192 2.383 1.00 0.00 N ATOM 345 CA LYS A 24 -7.871 -26.321 1.420 1.00 0.00 C ATOM 346 C LYS A 24 -6.569 -26.150 0.629 1.00 0.00 C ATOM 347 O LYS A 24 -5.977 -27.109 0.174 1.00 0.00 O ATOM 348 CB LYS A 24 -9.077 -26.242 0.486 1.00 0.00 C ATOM 349 CG LYS A 24 -9.678 -27.638 0.313 1.00 0.00 C ATOM 350 CD LYS A 24 -10.424 -27.710 -1.020 1.00 0.00 C ATOM 351 CE LYS A 24 -11.885 -27.307 -0.806 1.00 0.00 C ATOM 352 NZ LYS A 24 -12.662 -28.210 -1.700 1.00 0.00 N ATOM 0 H LYS A 24 -8.988 -24.777 2.387 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.804 -27.284 1.927 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.823 -25.561 0.895 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.776 -25.841 -0.482 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.890 -28.391 0.342 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.359 -27.857 1.135 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.955 -27.048 -1.748 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.369 -28.720 -1.426 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.181 -27.431 0.236 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.048 -26.260 -1.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.676 -27.997 -1.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.362 -28.065 -2.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.491 -29.199 -1.428 1.00 0.00 H new ATOM 366 N PHE A 25 -6.119 -24.936 0.465 1.00 0.00 N ATOM 367 CA PHE A 25 -4.856 -24.706 -0.291 1.00 0.00 C ATOM 368 C PHE A 25 -3.646 -24.964 0.613 1.00 0.00 C ATOM 369 O PHE A 25 -2.571 -25.288 0.149 1.00 0.00 O ATOM 370 CB PHE A 25 -4.908 -23.237 -0.714 1.00 0.00 C ATOM 371 CG PHE A 25 -5.156 -23.151 -2.200 1.00 0.00 C ATOM 372 CD1 PHE A 25 -6.323 -23.698 -2.748 1.00 0.00 C ATOM 373 CD2 PHE A 25 -4.220 -22.524 -3.032 1.00 0.00 C ATOM 374 CE1 PHE A 25 -6.553 -23.619 -4.126 1.00 0.00 C ATOM 375 CE2 PHE A 25 -4.450 -22.445 -4.410 1.00 0.00 C ATOM 376 CZ PHE A 25 -5.617 -22.992 -4.958 1.00 0.00 C ATOM 0 H PHE A 25 -6.571 -24.094 0.822 1.00 0.00 H new ATOM 0 HA PHE A 25 -4.760 -25.372 -1.148 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.699 -22.719 -0.172 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.971 -22.741 -0.461 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -7.046 -24.181 -2.107 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.320 -22.101 -2.610 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -7.453 -24.042 -4.548 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.727 -21.962 -5.051 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.795 -22.930 -6.021 1.00 0.00 H new ATOM 386 N ALA A 26 -3.814 -24.828 1.902 1.00 0.00 N ATOM 387 CA ALA A 26 -2.672 -25.070 2.832 1.00 0.00 C ATOM 388 C ALA A 26 -2.753 -26.486 3.410 1.00 0.00 C ATOM 389 O ALA A 26 -1.749 -27.101 3.710 1.00 0.00 O ATOM 390 CB ALA A 26 -2.829 -24.027 3.941 1.00 0.00 C ATOM 0 H ALA A 26 -4.690 -24.560 2.350 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.708 -24.985 2.331 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.023 -24.142 4.666 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.788 -23.027 3.509 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.788 -24.168 4.440 1.00 0.00 H new ATOM 396 N GLY A 27 -3.938 -27.011 3.561 1.00 0.00 N ATOM 397 CA GLY A 27 -4.077 -28.390 4.112 1.00 0.00 C ATOM 398 C GLY A 27 -5.050 -28.400 5.299 1.00 0.00 C ATOM 399 O GLY A 27 -5.243 -29.416 5.937 1.00 0.00 O ATOM 0 H GLY A 27 -4.815 -26.546 3.327 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.436 -29.064 3.334 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.103 -28.761 4.430 1.00 0.00 H new ATOM 403 N ILE A 28 -5.666 -27.288 5.607 1.00 0.00 N ATOM 404 CA ILE A 28 -6.619 -27.265 6.755 1.00 0.00 C ATOM 405 C ILE A 28 -8.065 -27.406 6.247 1.00 0.00 C ATOM 406 O ILE A 28 -8.474 -26.686 5.358 1.00 0.00 O ATOM 407 CB ILE A 28 -6.407 -25.900 7.415 1.00 0.00 C ATOM 408 CG1 ILE A 28 -4.993 -25.827 7.995 1.00 0.00 C ATOM 409 CG2 ILE A 28 -7.426 -25.709 8.541 1.00 0.00 C ATOM 410 CD1 ILE A 28 -4.286 -24.578 7.465 1.00 0.00 C ATOM 0 H ILE A 28 -5.551 -26.401 5.117 1.00 0.00 H new ATOM 0 HA ILE A 28 -6.449 -28.085 7.453 1.00 0.00 H new ATOM 0 HB ILE A 28 -6.538 -25.116 6.669 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -5.036 -25.798 9.084 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.430 -26.720 7.722 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.273 -24.737 9.009 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.435 -25.760 8.131 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -7.297 -26.495 9.286 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.279 -24.527 7.879 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.230 -24.626 6.378 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.845 -23.690 7.761 1.00 0.00 H new ATOM 422 N PRO A 29 -8.797 -28.333 6.825 1.00 0.00 N ATOM 423 CA PRO A 29 -10.205 -28.555 6.408 1.00 0.00 C ATOM 424 C PRO A 29 -11.106 -27.431 6.934 1.00 0.00 C ATOM 425 O PRO A 29 -10.665 -26.591 7.693 1.00 0.00 O ATOM 426 CB PRO A 29 -10.567 -29.888 7.055 1.00 0.00 C ATOM 427 CG PRO A 29 -9.649 -30.016 8.228 1.00 0.00 C ATOM 428 CD PRO A 29 -8.393 -29.249 7.903 1.00 0.00 C ATOM 0 HA PRO A 29 -10.332 -28.564 5.325 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -11.611 -29.903 7.368 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -10.432 -30.714 6.357 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -10.119 -29.620 9.128 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -9.419 -31.064 8.423 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -8.024 -28.703 8.771 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -7.592 -29.915 7.581 1.00 0.00 H new ATOM 436 N PRO A 30 -12.348 -27.447 6.510 1.00 0.00 N ATOM 437 CA PRO A 30 -13.313 -26.407 6.950 1.00 0.00 C ATOM 438 C PRO A 30 -13.672 -26.607 8.421 1.00 0.00 C ATOM 439 O PRO A 30 -12.993 -27.303 9.150 1.00 0.00 O ATOM 440 CB PRO A 30 -14.529 -26.643 6.058 1.00 0.00 C ATOM 441 CG PRO A 30 -14.437 -28.080 5.666 1.00 0.00 C ATOM 442 CD PRO A 30 -12.971 -28.419 5.598 1.00 0.00 C ATOM 0 HA PRO A 30 -12.920 -25.394 6.865 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -15.457 -26.436 6.591 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -14.511 -25.992 5.184 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -14.947 -28.712 6.393 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -14.918 -28.250 4.703 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.782 -29.445 5.915 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -12.584 -28.322 4.584 1.00 0.00 H new ATOM 450 N GLY A 31 -14.736 -25.999 8.861 1.00 0.00 N ATOM 451 CA GLY A 31 -15.153 -26.146 10.287 1.00 0.00 C ATOM 452 C GLY A 31 -13.961 -25.869 11.210 1.00 0.00 C ATOM 453 O GLY A 31 -13.760 -26.547 12.199 1.00 0.00 O ATOM 0 H GLY A 31 -15.339 -25.403 8.294 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -15.966 -25.455 10.511 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -15.533 -27.152 10.462 1.00 0.00 H new ATOM 457 N THR A 32 -13.168 -24.882 10.895 1.00 0.00 N ATOM 458 CA THR A 32 -11.991 -24.569 11.756 1.00 0.00 C ATOM 459 C THR A 32 -11.710 -23.059 11.744 1.00 0.00 C ATOM 460 O THR A 32 -11.370 -22.508 10.715 1.00 0.00 O ATOM 461 CB THR A 32 -10.828 -25.333 11.123 1.00 0.00 C ATOM 462 OG1 THR A 32 -11.109 -26.725 11.149 1.00 0.00 O ATOM 463 CG2 THR A 32 -9.545 -25.055 11.908 1.00 0.00 C ATOM 0 H THR A 32 -13.283 -24.279 10.080 1.00 0.00 H new ATOM 0 HA THR A 32 -12.152 -24.854 12.796 1.00 0.00 H new ATOM 0 HB THR A 32 -10.697 -25.007 10.091 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.680 -26.958 10.387 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.716 -25.600 11.456 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.330 -23.987 11.888 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.673 -25.380 12.941 1.00 0.00 H new ATOM 471 N PRO A 33 -11.857 -22.432 12.887 1.00 0.00 N ATOM 472 CA PRO A 33 -11.609 -20.972 12.983 1.00 0.00 C ATOM 473 C PRO A 33 -10.110 -20.673 12.887 1.00 0.00 C ATOM 474 O PRO A 33 -9.280 -21.480 13.255 1.00 0.00 O ATOM 475 CB PRO A 33 -12.148 -20.603 14.362 1.00 0.00 C ATOM 476 CG PRO A 33 -12.083 -21.870 15.153 1.00 0.00 C ATOM 477 CD PRO A 33 -12.263 -23.005 14.180 1.00 0.00 C ATOM 0 HA PRO A 33 -12.083 -20.407 12.180 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -11.548 -19.818 14.823 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -13.170 -20.228 14.299 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.127 -21.953 15.670 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.861 -21.889 15.916 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.646 -23.862 14.448 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -13.296 -23.351 14.157 1.00 0.00 H new ATOM 485 N PHE A 34 -9.760 -19.516 12.395 1.00 0.00 N ATOM 486 CA PHE A 34 -8.316 -19.161 12.274 1.00 0.00 C ATOM 487 C PHE A 34 -7.622 -19.310 13.633 1.00 0.00 C ATOM 488 O PHE A 34 -6.457 -19.647 13.713 1.00 0.00 O ATOM 489 CB PHE A 34 -8.314 -17.698 11.812 1.00 0.00 C ATOM 490 CG PHE A 34 -6.918 -17.126 11.905 1.00 0.00 C ATOM 491 CD1 PHE A 34 -6.427 -16.685 13.139 1.00 0.00 C ATOM 492 CD2 PHE A 34 -6.120 -17.035 10.759 1.00 0.00 C ATOM 493 CE1 PHE A 34 -5.138 -16.152 13.228 1.00 0.00 C ATOM 494 CE2 PHE A 34 -4.829 -16.503 10.848 1.00 0.00 C ATOM 495 CZ PHE A 34 -4.338 -16.061 12.083 1.00 0.00 C ATOM 0 H PHE A 34 -10.411 -18.801 12.071 1.00 0.00 H new ATOM 0 HA PHE A 34 -7.780 -19.806 11.579 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -8.675 -17.632 10.786 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -8.997 -17.113 12.428 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -7.044 -16.756 14.022 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -6.500 -17.375 9.807 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -4.759 -15.810 14.180 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -4.211 -16.433 9.965 1.00 0.00 H new ATOM 0 HZ PHE A 34 -3.342 -15.650 12.152 1.00 0.00 H new ATOM 505 N VAL A 35 -8.329 -19.058 14.697 1.00 0.00 N ATOM 506 CA VAL A 35 -7.713 -19.181 16.049 1.00 0.00 C ATOM 507 C VAL A 35 -7.297 -20.631 16.323 1.00 0.00 C ATOM 508 O VAL A 35 -6.570 -20.910 17.256 1.00 0.00 O ATOM 509 CB VAL A 35 -8.810 -18.744 17.020 1.00 0.00 C ATOM 510 CG1 VAL A 35 -9.259 -17.321 16.677 1.00 0.00 C ATOM 511 CG2 VAL A 35 -10.002 -19.696 16.907 1.00 0.00 C ATOM 0 H VAL A 35 -9.308 -18.772 14.691 1.00 0.00 H new ATOM 0 HA VAL A 35 -6.812 -18.576 16.147 1.00 0.00 H new ATOM 0 HB VAL A 35 -8.423 -18.767 18.039 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -10.041 -17.009 17.369 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -8.410 -16.642 16.759 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -9.646 -17.297 15.658 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -10.784 -19.384 17.600 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -10.390 -19.674 15.888 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -9.683 -20.709 17.152 1.00 0.00 H new ATOM 521 N ASP A 36 -7.755 -21.559 15.525 1.00 0.00 N ATOM 522 CA ASP A 36 -7.385 -22.984 15.754 1.00 0.00 C ATOM 523 C ASP A 36 -6.300 -23.438 14.766 1.00 0.00 C ATOM 524 O ASP A 36 -5.921 -24.592 14.743 1.00 0.00 O ATOM 525 CB ASP A 36 -8.680 -23.765 15.526 1.00 0.00 C ATOM 526 CG ASP A 36 -8.571 -25.153 16.166 1.00 0.00 C ATOM 527 OD1 ASP A 36 -7.597 -25.391 16.863 1.00 0.00 O ATOM 528 OD2 ASP A 36 -9.464 -25.954 15.949 1.00 0.00 O ATOM 0 H ASP A 36 -8.368 -21.391 14.727 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.975 -23.142 16.751 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -9.523 -23.222 15.955 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -8.873 -23.862 14.458 1.00 0.00 H new ATOM 533 N LEU A 37 -5.793 -22.549 13.950 1.00 0.00 N ATOM 534 CA LEU A 37 -4.735 -22.959 12.978 1.00 0.00 C ATOM 535 C LEU A 37 -3.551 -23.583 13.723 1.00 0.00 C ATOM 536 O LEU A 37 -3.548 -23.676 14.934 1.00 0.00 O ATOM 537 CB LEU A 37 -4.305 -21.667 12.274 1.00 0.00 C ATOM 538 CG LEU A 37 -5.334 -21.293 11.202 1.00 0.00 C ATOM 539 CD1 LEU A 37 -4.869 -20.032 10.469 1.00 0.00 C ATOM 540 CD2 LEU A 37 -5.476 -22.439 10.197 1.00 0.00 C ATOM 0 H LEU A 37 -6.063 -21.566 13.914 1.00 0.00 H new ATOM 0 HA LEU A 37 -5.097 -23.703 12.268 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.213 -20.859 13.000 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.324 -21.799 11.819 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.297 -21.109 11.678 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.600 -19.764 9.706 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.771 -19.212 11.181 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.904 -20.220 9.997 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.209 -22.168 9.437 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.513 -22.628 9.722 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.807 -23.339 10.716 1.00 0.00 H new ATOM 552 N SER A 38 -2.547 -24.014 13.009 1.00 0.00 N ATOM 553 CA SER A 38 -1.367 -24.634 13.680 1.00 0.00 C ATOM 554 C SER A 38 -0.585 -23.577 14.464 1.00 0.00 C ATOM 555 O SER A 38 -0.769 -22.390 14.279 1.00 0.00 O ATOM 556 CB SER A 38 -0.514 -25.199 12.543 1.00 0.00 C ATOM 557 OG SER A 38 -1.359 -25.773 11.557 1.00 0.00 O ATOM 0 H SER A 38 -2.492 -23.964 11.992 1.00 0.00 H new ATOM 0 HA SER A 38 -1.658 -25.405 14.393 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.093 -24.408 12.102 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.174 -25.951 12.929 1.00 0.00 H new ATOM 0 HG SER A 38 -0.813 -26.133 10.828 1.00 0.00 H new ATOM 563 N ASP A 39 0.287 -23.998 15.340 1.00 0.00 N ATOM 564 CA ASP A 39 1.079 -23.016 16.135 1.00 0.00 C ATOM 565 C ASP A 39 1.981 -22.193 15.212 1.00 0.00 C ATOM 566 O ASP A 39 2.424 -21.116 15.560 1.00 0.00 O ATOM 567 CB ASP A 39 1.919 -23.864 17.092 1.00 0.00 C ATOM 568 CG ASP A 39 2.254 -23.045 18.341 1.00 0.00 C ATOM 569 OD1 ASP A 39 2.449 -21.848 18.207 1.00 0.00 O ATOM 570 OD2 ASP A 39 2.311 -23.630 19.410 1.00 0.00 O ATOM 0 H ASP A 39 0.485 -24.979 15.539 1.00 0.00 H new ATOM 0 HA ASP A 39 0.444 -22.310 16.669 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.373 -24.765 17.371 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.836 -24.187 16.599 1.00 0.00 H new ATOM 575 N SER A 40 2.259 -22.690 14.038 1.00 0.00 N ATOM 576 CA SER A 40 3.134 -21.931 13.098 1.00 0.00 C ATOM 577 C SER A 40 2.588 -22.023 11.670 1.00 0.00 C ATOM 578 O SER A 40 3.281 -22.420 10.754 1.00 0.00 O ATOM 579 CB SER A 40 4.501 -22.608 13.195 1.00 0.00 C ATOM 580 OG SER A 40 5.252 -22.008 14.240 1.00 0.00 O ATOM 0 H SER A 40 1.920 -23.586 13.689 1.00 0.00 H new ATOM 0 HA SER A 40 3.185 -20.871 13.348 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.378 -23.674 13.386 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.034 -22.513 12.249 1.00 0.00 H new ATOM 0 HG SER A 40 4.641 -21.610 14.895 1.00 0.00 H new ATOM 586 N PHE A 41 1.351 -21.656 11.471 1.00 0.00 N ATOM 587 CA PHE A 41 0.765 -21.719 10.102 1.00 0.00 C ATOM 588 C PHE A 41 1.391 -20.632 9.217 1.00 0.00 C ATOM 589 O PHE A 41 1.629 -19.523 9.653 1.00 0.00 O ATOM 590 CB PHE A 41 -0.744 -21.482 10.309 1.00 0.00 C ATOM 591 CG PHE A 41 -1.404 -21.069 9.008 1.00 0.00 C ATOM 592 CD1 PHE A 41 -1.859 -22.041 8.108 1.00 0.00 C ATOM 593 CD2 PHE A 41 -1.556 -19.710 8.707 1.00 0.00 C ATOM 594 CE1 PHE A 41 -2.468 -21.652 6.908 1.00 0.00 C ATOM 595 CE2 PHE A 41 -2.164 -19.322 7.508 1.00 0.00 C ATOM 596 CZ PHE A 41 -2.620 -20.293 6.608 1.00 0.00 C ATOM 0 H PHE A 41 0.721 -21.315 12.197 1.00 0.00 H new ATOM 0 HA PHE A 41 0.952 -22.669 9.601 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -1.212 -22.391 10.687 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.896 -20.708 11.062 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.740 -23.089 8.339 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.204 -18.961 9.401 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -2.820 -22.401 6.214 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.282 -18.274 7.277 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.089 -19.994 5.682 1.00 0.00 H new ATOM 606 N MET A 42 1.651 -20.943 7.975 1.00 0.00 N ATOM 607 CA MET A 42 2.250 -19.927 7.061 1.00 0.00 C ATOM 608 C MET A 42 1.274 -19.618 5.926 1.00 0.00 C ATOM 609 O MET A 42 0.568 -20.484 5.448 1.00 0.00 O ATOM 610 CB MET A 42 3.531 -20.561 6.504 1.00 0.00 C ATOM 611 CG MET A 42 4.361 -21.160 7.644 1.00 0.00 C ATOM 612 SD MET A 42 6.122 -20.957 7.280 1.00 0.00 S ATOM 613 CE MET A 42 6.570 -22.709 7.348 1.00 0.00 C ATOM 0 H MET A 42 1.475 -21.855 7.554 1.00 0.00 H new ATOM 0 HA MET A 42 2.465 -18.992 7.578 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.278 -21.337 5.782 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.116 -19.810 5.973 1.00 0.00 H new ATOM 0 HG2 MET A 42 4.114 -20.668 8.585 1.00 0.00 H new ATOM 0 HG3 MET A 42 4.123 -22.217 7.765 1.00 0.00 H new ATOM 0 HE1 MET A 42 7.636 -22.820 7.149 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.343 -23.104 8.338 1.00 0.00 H new ATOM 0 HE3 MET A 42 6.001 -23.259 6.598 1.00 0.00 H new ATOM 623 N CYS A 43 1.224 -18.391 5.492 1.00 0.00 N ATOM 624 CA CYS A 43 0.289 -18.027 4.390 1.00 0.00 C ATOM 625 C CYS A 43 0.610 -18.833 3.125 1.00 0.00 C ATOM 626 O CYS A 43 1.755 -18.917 2.727 1.00 0.00 O ATOM 627 CB CYS A 43 0.543 -16.545 4.140 1.00 0.00 C ATOM 628 SG CYS A 43 -0.803 -15.853 3.151 1.00 0.00 S ATOM 0 H CYS A 43 1.790 -17.623 5.852 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.749 -18.237 4.648 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.620 -16.014 5.089 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.493 -16.411 3.623 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.796 -15.540 3.929 1.00 0.00 H new ATOM 633 N PRO A 44 -0.410 -19.390 2.520 1.00 0.00 N ATOM 634 CA PRO A 44 -0.208 -20.175 1.281 1.00 0.00 C ATOM 635 C PRO A 44 0.054 -19.238 0.093 1.00 0.00 C ATOM 636 O PRO A 44 0.404 -19.675 -0.985 1.00 0.00 O ATOM 637 CB PRO A 44 -1.528 -20.916 1.103 1.00 0.00 C ATOM 638 CG PRO A 44 -2.544 -20.082 1.820 1.00 0.00 C ATOM 639 CD PRO A 44 -1.825 -19.349 2.922 1.00 0.00 C ATOM 0 HA PRO A 44 0.648 -20.848 1.336 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.780 -21.024 0.048 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.476 -21.921 1.523 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.016 -19.378 1.135 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.336 -20.709 2.229 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -2.182 -18.324 3.017 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.979 -19.831 3.887 1.00 0.00 H new ATOM 647 N ALA A 45 -0.118 -17.953 0.278 1.00 0.00 N ATOM 648 CA ALA A 45 0.117 -17.002 -0.846 1.00 0.00 C ATOM 649 C ALA A 45 1.423 -16.230 -0.638 1.00 0.00 C ATOM 650 O ALA A 45 2.168 -15.997 -1.569 1.00 0.00 O ATOM 651 CB ALA A 45 -1.079 -16.049 -0.819 1.00 0.00 C ATOM 0 H ALA A 45 -0.410 -17.525 1.156 1.00 0.00 H new ATOM 0 HA ALA A 45 0.208 -17.518 -1.802 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.979 -15.316 -1.620 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.999 -16.616 -0.959 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.113 -15.534 0.141 1.00 0.00 H new ATOM 657 N CYS A 46 1.708 -15.830 0.570 1.00 0.00 N ATOM 658 CA CYS A 46 2.971 -15.072 0.811 1.00 0.00 C ATOM 659 C CYS A 46 3.853 -15.780 1.866 1.00 0.00 C ATOM 660 O CYS A 46 4.900 -15.290 2.240 1.00 0.00 O ATOM 661 CB CYS A 46 2.512 -13.657 1.232 1.00 0.00 C ATOM 662 SG CYS A 46 2.226 -13.525 3.019 1.00 0.00 S ATOM 0 H CYS A 46 1.129 -15.992 1.394 1.00 0.00 H new ATOM 0 HA CYS A 46 3.608 -15.016 -0.071 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.266 -12.929 0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.595 -13.402 0.700 1.00 0.00 H new ATOM 0 HG CYS A 46 0.998 -13.158 3.236 1.00 0.00 H new ATOM 667 N ARG A 47 3.452 -16.947 2.311 1.00 0.00 N ATOM 668 CA ARG A 47 4.274 -17.719 3.302 1.00 0.00 C ATOM 669 C ARG A 47 4.543 -16.933 4.593 1.00 0.00 C ATOM 670 O ARG A 47 5.434 -17.272 5.347 1.00 0.00 O ATOM 671 CB ARG A 47 5.592 -18.003 2.579 1.00 0.00 C ATOM 672 CG ARG A 47 5.661 -19.485 2.209 1.00 0.00 C ATOM 673 CD ARG A 47 6.876 -19.727 1.312 1.00 0.00 C ATOM 674 NE ARG A 47 6.305 -20.173 0.010 1.00 0.00 N ATOM 675 CZ ARG A 47 6.349 -19.381 -1.026 1.00 0.00 C ATOM 676 NH1 ARG A 47 7.462 -18.773 -1.334 1.00 0.00 N ATOM 677 NH2 ARG A 47 5.281 -19.198 -1.752 1.00 0.00 N ATOM 0 H ARG A 47 2.584 -17.403 2.029 1.00 0.00 H new ATOM 0 HA ARG A 47 3.749 -18.621 3.615 1.00 0.00 H new ATOM 0 HB2 ARG A 47 5.666 -17.389 1.681 1.00 0.00 H new ATOM 0 HB3 ARG A 47 6.434 -17.737 3.218 1.00 0.00 H new ATOM 0 HG2 ARG A 47 5.733 -20.094 3.110 1.00 0.00 H new ATOM 0 HG3 ARG A 47 4.749 -19.786 1.694 1.00 0.00 H new ATOM 0 HD2 ARG A 47 7.468 -18.819 1.194 1.00 0.00 H new ATOM 0 HD3 ARG A 47 7.535 -20.485 1.735 1.00 0.00 H new ATOM 0 HE ARG A 47 5.880 -21.097 -0.071 1.00 0.00 H new ATOM 0 HH11 ARG A 47 8.296 -18.917 -0.765 1.00 0.00 H new ATOM 0 HH12 ARG A 47 7.498 -18.154 -2.144 1.00 0.00 H new ATOM 0 HH21 ARG A 47 4.412 -19.674 -1.510 1.00 0.00 H new ATOM 0 HH22 ARG A 47 5.315 -18.579 -2.562 1.00 0.00 H new ATOM 691 N SER A 48 3.791 -15.905 4.872 1.00 0.00 N ATOM 692 CA SER A 48 4.035 -15.144 6.134 1.00 0.00 C ATOM 693 C SER A 48 3.571 -15.975 7.337 1.00 0.00 C ATOM 694 O SER A 48 2.829 -16.923 7.178 1.00 0.00 O ATOM 695 CB SER A 48 3.202 -13.869 6.013 1.00 0.00 C ATOM 696 OG SER A 48 3.905 -12.921 5.224 1.00 0.00 O ATOM 0 H SER A 48 3.027 -15.560 4.291 1.00 0.00 H new ATOM 0 HA SER A 48 5.091 -14.918 6.280 1.00 0.00 H new ATOM 0 HB2 SER A 48 2.237 -14.093 5.558 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.000 -13.458 7.002 1.00 0.00 H new ATOM 0 HG SER A 48 3.374 -12.697 4.431 1.00 0.00 H new ATOM 702 N PRO A 49 4.022 -15.595 8.506 1.00 0.00 N ATOM 703 CA PRO A 49 3.637 -16.329 9.736 1.00 0.00 C ATOM 704 C PRO A 49 2.163 -16.079 10.062 1.00 0.00 C ATOM 705 O PRO A 49 1.648 -14.999 9.858 1.00 0.00 O ATOM 706 CB PRO A 49 4.546 -15.737 10.809 1.00 0.00 C ATOM 707 CG PRO A 49 4.903 -14.377 10.301 1.00 0.00 C ATOM 708 CD PRO A 49 4.913 -14.463 8.796 1.00 0.00 C ATOM 0 HA PRO A 49 3.748 -17.410 9.646 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.036 -15.679 11.771 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.435 -16.350 10.956 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.180 -13.635 10.641 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.878 -14.068 10.677 1.00 0.00 H new ATOM 0 HD2 PRO A 49 4.551 -13.542 8.340 1.00 0.00 H new ATOM 0 HD3 PRO A 49 5.918 -14.636 8.411 1.00 0.00 H new ATOM 716 N LYS A 50 1.479 -17.070 10.563 1.00 0.00 N ATOM 717 CA LYS A 50 0.035 -16.890 10.899 1.00 0.00 C ATOM 718 C LYS A 50 -0.167 -15.630 11.742 1.00 0.00 C ATOM 719 O LYS A 50 -1.231 -15.043 11.749 1.00 0.00 O ATOM 720 CB LYS A 50 -0.340 -18.146 11.690 1.00 0.00 C ATOM 721 CG LYS A 50 -1.853 -18.184 11.906 1.00 0.00 C ATOM 722 CD LYS A 50 -2.184 -19.172 13.026 1.00 0.00 C ATOM 723 CE LYS A 50 -3.383 -18.653 13.824 1.00 0.00 C ATOM 724 NZ LYS A 50 -3.298 -19.351 15.138 1.00 0.00 N ATOM 0 H LYS A 50 1.856 -17.998 10.755 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.586 -16.767 10.012 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.017 -19.037 11.152 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.175 -18.150 12.651 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.219 -17.190 12.163 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.355 -18.480 10.985 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.409 -20.152 12.606 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.323 -19.297 13.682 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -3.337 -17.571 13.947 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.322 -18.877 13.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -4.087 -19.048 15.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.351 -20.379 14.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.397 -19.114 15.599 1.00 0.00 H new ATOM 738 N ASN A 51 0.844 -15.199 12.442 1.00 0.00 N ATOM 739 CA ASN A 51 0.694 -13.967 13.264 1.00 0.00 C ATOM 740 C ASN A 51 0.486 -12.753 12.354 1.00 0.00 C ATOM 741 O ASN A 51 0.078 -11.697 12.797 1.00 0.00 O ATOM 742 CB ASN A 51 2.001 -13.845 14.048 1.00 0.00 C ATOM 743 CG ASN A 51 1.966 -14.797 15.246 1.00 0.00 C ATOM 744 OD1 ASN A 51 1.413 -15.875 15.163 1.00 0.00 O ATOM 745 ND2 ASN A 51 2.537 -14.441 16.364 1.00 0.00 N ATOM 0 H ASN A 51 1.762 -15.643 12.481 1.00 0.00 H new ATOM 0 HA ASN A 51 -0.168 -14.014 13.930 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.848 -14.084 13.404 1.00 0.00 H new ATOM 0 HB3 ASN A 51 2.139 -12.819 14.389 1.00 0.00 H new ATOM 0 HD21 ASN A 51 2.519 -15.068 17.168 1.00 0.00 H new ATOM 0 HD22 ASN A 51 3.001 -13.536 16.434 1.00 0.00 H new ATOM 752 N GLN A 52 0.748 -12.896 11.082 1.00 0.00 N ATOM 753 CA GLN A 52 0.546 -11.752 10.151 1.00 0.00 C ATOM 754 C GLN A 52 -0.922 -11.688 9.709 1.00 0.00 C ATOM 755 O GLN A 52 -1.333 -10.770 9.024 1.00 0.00 O ATOM 756 CB GLN A 52 1.455 -12.046 8.955 1.00 0.00 C ATOM 757 CG GLN A 52 2.467 -10.909 8.784 1.00 0.00 C ATOM 758 CD GLN A 52 1.728 -9.583 8.591 1.00 0.00 C ATOM 759 OE1 GLN A 52 0.635 -9.554 7.878 1.00 0.00 O flip ATOM 760 NE2 GLN A 52 2.152 -8.560 9.092 1.00 0.00 N flip ATOM 0 H GLN A 52 1.092 -13.754 10.650 1.00 0.00 H new ATOM 0 HA GLN A 52 0.783 -10.794 10.614 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.977 -12.991 9.106 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.858 -12.153 8.050 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.114 -10.851 9.659 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.109 -11.107 7.925 1.00 0.00 H new ATOM 0 HE21 GLN A 52 3.006 -8.581 9.649 1.00 0.00 H new ATOM 0 HE22 GLN A 52 1.654 -7.681 8.955 1.00 0.00 H new ATOM 769 N PHE A 53 -1.720 -12.655 10.092 1.00 0.00 N ATOM 770 CA PHE A 53 -3.154 -12.633 9.686 1.00 0.00 C ATOM 771 C PHE A 53 -3.970 -11.784 10.665 1.00 0.00 C ATOM 772 O PHE A 53 -3.659 -11.698 11.836 1.00 0.00 O ATOM 773 CB PHE A 53 -3.607 -14.090 9.744 1.00 0.00 C ATOM 774 CG PHE A 53 -3.281 -14.775 8.439 1.00 0.00 C ATOM 775 CD1 PHE A 53 -1.947 -15.005 8.085 1.00 0.00 C ATOM 776 CD2 PHE A 53 -4.313 -15.183 7.586 1.00 0.00 C ATOM 777 CE1 PHE A 53 -1.645 -15.642 6.876 1.00 0.00 C ATOM 778 CE2 PHE A 53 -4.011 -15.821 6.378 1.00 0.00 C ATOM 779 CZ PHE A 53 -2.676 -16.050 6.022 1.00 0.00 C ATOM 0 H PHE A 53 -1.440 -13.452 10.664 1.00 0.00 H new ATOM 0 HA PHE A 53 -3.292 -12.200 8.695 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.112 -14.603 10.569 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.679 -14.141 9.935 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.151 -14.691 8.744 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -5.342 -15.005 7.860 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.615 -15.819 6.602 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -4.807 -16.137 5.720 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.442 -16.541 5.089 1.00 0.00 H new ATOM 789 N LYS A 54 -5.016 -11.163 10.193 1.00 0.00 N ATOM 790 CA LYS A 54 -5.858 -10.325 11.095 1.00 0.00 C ATOM 791 C LYS A 54 -7.335 -10.490 10.730 1.00 0.00 C ATOM 792 O LYS A 54 -7.709 -10.430 9.576 1.00 0.00 O ATOM 793 CB LYS A 54 -5.395 -8.888 10.850 1.00 0.00 C ATOM 794 CG LYS A 54 -5.925 -7.984 11.964 1.00 0.00 C ATOM 795 CD LYS A 54 -6.771 -6.865 11.353 1.00 0.00 C ATOM 796 CE LYS A 54 -7.290 -5.952 12.467 1.00 0.00 C ATOM 797 NZ LYS A 54 -7.046 -4.567 11.972 1.00 0.00 N ATOM 0 H LYS A 54 -5.325 -11.199 9.221 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.756 -10.607 12.143 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -4.306 -8.846 10.820 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -5.754 -8.539 9.882 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -6.524 -8.566 12.665 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.095 -7.560 12.529 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -6.175 -6.290 10.644 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -7.607 -7.289 10.796 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -8.350 -6.123 12.656 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -6.765 -6.135 13.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -7.376 -3.882 12.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -6.028 -4.432 11.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -7.564 -4.420 11.082 1.00 0.00 H new ATOM 811 N SER A 55 -8.178 -10.706 11.703 1.00 0.00 N ATOM 812 CA SER A 55 -9.628 -10.886 11.404 1.00 0.00 C ATOM 813 C SER A 55 -10.211 -9.632 10.759 1.00 0.00 C ATOM 814 O SER A 55 -9.572 -8.603 10.670 1.00 0.00 O ATOM 815 CB SER A 55 -10.294 -11.133 12.755 1.00 0.00 C ATOM 816 OG SER A 55 -9.778 -10.221 13.714 1.00 0.00 O ATOM 0 H SER A 55 -7.927 -10.766 12.690 1.00 0.00 H new ATOM 0 HA SER A 55 -9.790 -11.708 10.706 1.00 0.00 H new ATOM 0 HB2 SER A 55 -11.374 -11.012 12.667 1.00 0.00 H new ATOM 0 HB3 SER A 55 -10.113 -12.158 13.079 1.00 0.00 H new ATOM 0 HG SER A 55 -10.208 -10.379 14.580 1.00 0.00 H new ATOM 822 N ILE A 56 -11.431 -9.720 10.317 1.00 0.00 N ATOM 823 CA ILE A 56 -12.089 -8.543 9.682 1.00 0.00 C ATOM 824 C ILE A 56 -13.608 -8.725 9.707 1.00 0.00 C ATOM 825 O ILE A 56 -14.219 -9.070 8.717 1.00 0.00 O ATOM 826 CB ILE A 56 -11.570 -8.517 8.244 1.00 0.00 C ATOM 827 CG1 ILE A 56 -12.251 -7.381 7.478 1.00 0.00 C ATOM 828 CG2 ILE A 56 -11.880 -9.852 7.562 1.00 0.00 C ATOM 829 CD1 ILE A 56 -11.277 -6.803 6.450 1.00 0.00 C ATOM 0 H ILE A 56 -12.006 -10.561 10.367 1.00 0.00 H new ATOM 0 HA ILE A 56 -11.868 -7.611 10.203 1.00 0.00 H new ATOM 0 HB ILE A 56 -10.492 -8.357 8.250 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -13.147 -7.751 6.978 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -12.571 -6.602 8.170 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -11.509 -9.832 6.537 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -11.394 -10.661 8.108 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -12.958 -10.015 7.555 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -11.762 -5.994 5.904 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -10.395 -6.418 6.961 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -10.979 -7.585 5.751 1.00 0.00 H new