USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 386 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 Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.09 K(o=-0.09,f=-1.8) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -1.33 K(o=-1.3,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 80 N TYR A 7 2.753 -6.992 -9.276 1.00 0.00 N ATOM 81 CA TYR A 7 1.581 -7.007 -8.417 1.00 0.00 C ATOM 82 C TYR A 7 1.297 -5.613 -7.854 1.00 0.00 C ATOM 83 O TYR A 7 1.853 -5.230 -6.826 1.00 0.00 O ATOM 84 CB TYR A 7 1.918 -7.951 -7.261 1.00 0.00 C ATOM 85 CG TYR A 7 2.483 -9.302 -7.706 1.00 0.00 C ATOM 86 CD1 TYR A 7 1.993 -9.916 -8.840 1.00 0.00 C ATOM 87 CD2 TYR A 7 3.484 -9.906 -6.972 1.00 0.00 C ATOM 88 CE1 TYR A 7 2.526 -11.187 -9.259 1.00 0.00 C ATOM 89 CE2 TYR A 7 4.017 -11.177 -7.390 1.00 0.00 C ATOM 90 CZ TYR A 7 3.512 -11.754 -8.513 1.00 0.00 C ATOM 91 OH TYR A 7 4.014 -12.955 -8.908 1.00 0.00 O ATOM 0 HA TYR A 7 0.700 -7.326 -8.974 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.641 -7.464 -6.607 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.018 -8.122 -6.670 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.209 -9.444 -9.414 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.868 -9.425 -6.084 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.151 -11.678 -10.145 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.800 -11.661 -6.825 1.00 0.00 H new ATOM 0 HH TYR A 7 4.712 -13.239 -8.282 1.00 0.00 H new ATOM 101 N PRO A 8 0.408 -4.874 -8.571 1.00 0.00 N ATOM 102 CA PRO A 8 0.044 -3.530 -8.154 1.00 0.00 C ATOM 103 C PRO A 8 -0.904 -3.568 -6.953 1.00 0.00 C ATOM 104 O PRO A 8 -1.874 -4.324 -6.947 1.00 0.00 O ATOM 105 CB PRO A 8 -0.581 -2.894 -9.384 1.00 0.00 C ATOM 106 CG PRO A 8 -0.966 -4.043 -10.300 1.00 0.00 C ATOM 107 CD PRO A 8 -0.269 -5.295 -9.794 1.00 0.00 C ATOM 0 HA PRO A 8 0.900 -2.948 -7.812 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.454 -2.300 -9.115 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.122 -2.222 -9.876 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.047 -4.183 -10.304 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.669 -3.829 -11.327 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.984 -6.094 -9.596 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.441 -5.677 -10.528 1.00 0.00 H new ATOM 115 N ALA A 9 -0.589 -2.743 -5.966 1.00 0.00 N ATOM 116 CA ALA A 9 -1.400 -2.671 -4.762 1.00 0.00 C ATOM 117 C ALA A 9 -1.783 -1.214 -4.496 1.00 0.00 C ATOM 118 O ALA A 9 -0.918 -0.344 -4.425 1.00 0.00 O ATOM 119 CB ALA A 9 -0.635 -3.296 -3.594 1.00 0.00 C ATOM 0 H ALA A 9 0.217 -2.118 -5.975 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.324 -3.236 -4.887 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.243 -3.242 -2.691 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.413 -4.339 -3.821 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.297 -2.753 -3.437 1.00 0.00 H new ATOM 125 N GLU A 10 -3.082 -0.994 -4.357 1.00 0.00 N ATOM 126 CA GLU A 10 -3.591 0.343 -4.101 1.00 0.00 C ATOM 127 C GLU A 10 -3.814 0.547 -2.600 1.00 0.00 C ATOM 128 O GLU A 10 -4.268 -0.361 -1.907 1.00 0.00 O ATOM 129 CB GLU A 10 -4.879 0.599 -4.886 1.00 0.00 C ATOM 130 CG GLU A 10 -5.084 2.096 -5.130 1.00 0.00 C ATOM 131 CD GLU A 10 -6.515 2.517 -4.791 1.00 0.00 C ATOM 132 OE1 GLU A 10 -6.981 2.278 -3.667 1.00 0.00 O ATOM 133 OE2 GLU A 10 -7.148 3.114 -5.743 1.00 0.00 O ATOM 0 H GLU A 10 -3.797 -1.719 -4.417 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.848 1.065 -4.440 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.838 0.074 -5.840 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.730 0.196 -4.337 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.380 2.666 -4.524 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.870 2.331 -6.173 1.00 0.00 H new ATOM 141 N VAL A 11 -3.483 1.746 -2.144 1.00 0.00 N ATOM 142 CA VAL A 11 -3.640 2.082 -0.738 1.00 0.00 C ATOM 143 C VAL A 11 -5.129 2.086 -0.384 1.00 0.00 C ATOM 144 O VAL A 11 -5.925 2.757 -1.040 1.00 0.00 O ATOM 145 CB VAL A 11 -2.950 3.412 -0.438 1.00 0.00 C ATOM 146 CG1 VAL A 11 -3.362 3.946 0.936 1.00 0.00 C ATOM 147 CG2 VAL A 11 -1.430 3.277 -0.540 1.00 0.00 C ATOM 0 H VAL A 11 -3.107 2.497 -2.723 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.158 1.333 -0.109 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.273 4.133 -1.189 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.857 4.893 1.125 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.441 4.099 0.958 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.082 3.226 1.705 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.964 4.238 -0.322 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.082 2.534 0.177 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.159 2.963 -1.548 1.00 0.00 H new ATOM 157 N ILE A 12 -5.461 1.331 0.652 1.00 0.00 N ATOM 158 CA ILE A 12 -6.839 1.239 1.102 1.00 0.00 C ATOM 159 C ILE A 12 -6.998 2.022 2.407 1.00 0.00 C ATOM 160 O ILE A 12 -8.057 2.591 2.668 1.00 0.00 O ATOM 161 CB ILE A 12 -7.272 -0.224 1.206 1.00 0.00 C ATOM 162 CG1 ILE A 12 -6.487 -0.952 2.299 1.00 0.00 C ATOM 163 CG2 ILE A 12 -7.159 -0.927 -0.148 1.00 0.00 C ATOM 164 CD1 ILE A 12 -7.352 -1.176 3.541 1.00 0.00 C ATOM 0 H ILE A 12 -4.798 0.776 1.194 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.509 1.694 0.373 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.323 -0.250 1.494 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -6.134 -1.911 1.920 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.605 -0.370 2.566 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.473 -1.966 -0.046 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.799 -0.424 -0.873 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.125 -0.892 -0.491 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.769 -1.695 4.302 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.684 -0.214 3.932 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.221 -1.779 3.276 1.00 0.00 H new ATOM 176 N GLU A 13 -5.930 2.027 3.191 1.00 0.00 N ATOM 177 CA GLU A 13 -5.938 2.730 4.462 1.00 0.00 C ATOM 178 C GLU A 13 -4.507 2.950 4.957 1.00 0.00 C ATOM 179 O GLU A 13 -3.646 2.089 4.778 1.00 0.00 O ATOM 180 CB GLU A 13 -6.768 1.975 5.502 1.00 0.00 C ATOM 181 CG GLU A 13 -6.741 2.694 6.853 1.00 0.00 C ATOM 182 CD GLU A 13 -8.044 2.466 7.621 1.00 0.00 C ATOM 183 OE1 GLU A 13 -9.008 1.923 7.060 1.00 0.00 O ATOM 184 OE2 GLU A 13 -8.034 2.873 8.845 1.00 0.00 O ATOM 0 H GLU A 13 -5.053 1.555 2.970 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.403 3.704 4.312 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -7.797 1.884 5.155 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.380 0.963 5.617 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.899 2.334 7.444 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.588 3.762 6.698 1.00 0.00 H new ATOM 192 N ILE A 14 -4.297 4.105 5.569 1.00 0.00 N ATOM 193 CA ILE A 14 -2.985 4.449 6.091 1.00 0.00 C ATOM 194 C ILE A 14 -2.943 4.151 7.591 1.00 0.00 C ATOM 195 O ILE A 14 -3.774 4.648 8.350 1.00 0.00 O ATOM 196 CB ILE A 14 -2.631 5.896 5.741 1.00 0.00 C ATOM 197 CG1 ILE A 14 -2.749 6.140 4.236 1.00 0.00 C ATOM 198 CG2 ILE A 14 -1.246 6.265 6.275 1.00 0.00 C ATOM 199 CD1 ILE A 14 -2.820 7.638 3.927 1.00 0.00 C ATOM 0 H ILE A 14 -5.014 4.816 5.716 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.216 3.835 5.622 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.350 6.552 6.231 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.893 5.700 3.724 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.640 5.643 3.852 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.018 7.298 6.013 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.233 6.154 7.359 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.498 5.606 5.834 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.903 7.784 2.850 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.691 8.070 4.420 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.917 8.128 4.290 1.00 0.00 H new ATOM 211 N ILE A 15 -1.968 3.340 7.974 1.00 0.00 N ATOM 212 CA ILE A 15 -1.806 2.969 9.370 1.00 0.00 C ATOM 213 C ILE A 15 -1.142 4.122 10.125 1.00 0.00 C ATOM 214 O ILE A 15 -1.751 4.724 11.008 1.00 0.00 O ATOM 215 CB ILE A 15 -1.055 1.642 9.488 1.00 0.00 C ATOM 216 CG1 ILE A 15 -1.794 0.525 8.749 1.00 0.00 C ATOM 217 CG2 ILE A 15 -0.799 1.287 10.954 1.00 0.00 C ATOM 218 CD1 ILE A 15 -0.819 -0.348 7.957 1.00 0.00 C ATOM 0 H ILE A 15 -1.281 2.929 7.341 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.777 2.800 9.835 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.083 1.756 9.008 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.339 -0.090 9.465 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.532 0.958 8.073 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.264 0.339 11.011 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.200 2.070 11.419 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.750 1.198 11.478 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.371 -1.134 7.441 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.293 0.266 7.226 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.098 -0.798 8.639 1.00 0.00 H new ATOM 230 N GLY A 16 0.100 4.395 9.750 1.00 0.00 N ATOM 231 CA GLY A 16 0.854 5.465 10.381 1.00 0.00 C ATOM 232 C GLY A 16 2.350 5.328 10.090 1.00 0.00 C ATOM 233 O GLY A 16 2.741 5.021 8.965 1.00 0.00 O ATOM 0 H GLY A 16 0.602 3.894 9.017 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.496 6.429 10.019 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.686 5.447 11.458 1.00 0.00 H new ATOM 237 N ARG A 17 3.145 5.559 11.124 1.00 0.00 N ATOM 238 CA ARG A 17 4.589 5.466 10.994 1.00 0.00 C ATOM 239 C ARG A 17 5.164 4.571 12.093 1.00 0.00 C ATOM 240 O ARG A 17 4.586 4.459 13.173 1.00 0.00 O ATOM 241 CB ARG A 17 5.241 6.847 11.077 1.00 0.00 C ATOM 242 CG ARG A 17 4.818 7.726 9.897 1.00 0.00 C ATOM 243 CD ARG A 17 5.826 8.853 9.664 1.00 0.00 C ATOM 244 NE ARG A 17 5.134 10.161 9.679 1.00 0.00 N ATOM 245 CZ ARG A 17 5.746 11.338 9.929 1.00 0.00 C ATOM 246 NH1 ARG A 17 7.071 11.379 10.189 1.00 0.00 N ATOM 247 NH2 ARG A 17 5.030 12.446 9.917 1.00 0.00 N ATOM 0 H ARG A 17 2.816 5.811 12.056 1.00 0.00 H new ATOM 0 HA ARG A 17 4.806 5.034 10.017 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.961 7.330 12.013 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.326 6.741 11.085 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.734 7.117 8.997 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.832 8.149 10.089 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.595 8.830 10.436 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.330 8.710 8.708 1.00 0.00 H new ATOM 0 HE ARG A 17 4.132 10.174 9.489 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.616 10.517 10.197 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.526 12.272 10.377 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.030 12.405 9.721 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.477 13.344 10.104 1.00 0.00 H new ATOM 329 N VAL A 24 10.046 5.785 8.609 1.00 0.00 N ATOM 330 CA VAL A 24 9.297 4.707 7.986 1.00 0.00 C ATOM 331 C VAL A 24 7.807 5.056 7.995 1.00 0.00 C ATOM 332 O VAL A 24 7.328 5.727 8.909 1.00 0.00 O ATOM 333 CB VAL A 24 9.604 3.383 8.687 1.00 0.00 C ATOM 334 CG1 VAL A 24 8.928 2.213 7.970 1.00 0.00 C ATOM 335 CG2 VAL A 24 11.113 3.159 8.800 1.00 0.00 C ATOM 0 HA VAL A 24 9.597 4.586 6.945 1.00 0.00 H new ATOM 0 HB VAL A 24 9.197 3.437 9.697 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.163 1.284 8.489 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.848 2.364 7.966 1.00 0.00 H new ATOM 0 HG13 VAL A 24 9.291 2.157 6.944 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.303 2.211 9.302 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.553 3.136 7.803 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.559 3.970 9.375 1.00 0.00 H new ATOM 345 N THR A 25 7.116 4.585 6.967 1.00 0.00 N ATOM 346 CA THR A 25 5.690 4.839 6.845 1.00 0.00 C ATOM 347 C THR A 25 4.955 3.565 6.424 1.00 0.00 C ATOM 348 O THR A 25 5.088 3.114 5.286 1.00 0.00 O ATOM 349 CB THR A 25 5.499 6.002 5.870 1.00 0.00 C ATOM 350 OG1 THR A 25 5.792 7.159 6.647 1.00 0.00 O ATOM 351 CG2 THR A 25 4.036 6.189 5.460 1.00 0.00 C ATOM 0 H THR A 25 7.517 4.029 6.211 1.00 0.00 H new ATOM 0 HA THR A 25 5.256 5.125 7.803 1.00 0.00 H new ATOM 0 HB THR A 25 6.106 5.833 4.981 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.694 7.960 6.091 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.956 7.027 4.768 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.675 5.282 4.975 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.433 6.391 6.345 1.00 0.00 H new ATOM 359 N GLN A 26 4.196 3.020 7.363 1.00 0.00 N ATOM 360 CA GLN A 26 3.440 1.806 7.102 1.00 0.00 C ATOM 361 C GLN A 26 2.027 2.152 6.630 1.00 0.00 C ATOM 362 O GLN A 26 1.382 3.038 7.188 1.00 0.00 O ATOM 363 CB GLN A 26 3.400 0.909 8.341 1.00 0.00 C ATOM 364 CG GLN A 26 3.800 -0.526 7.992 1.00 0.00 C ATOM 365 CD GLN A 26 4.514 -1.197 9.167 1.00 0.00 C ATOM 366 OE1 GLN A 26 5.731 -1.257 9.236 1.00 0.00 O ATOM 367 NE2 GLN A 26 3.692 -1.697 10.085 1.00 0.00 N ATOM 0 H GLN A 26 4.088 3.396 8.305 1.00 0.00 H new ATOM 0 HA GLN A 26 3.941 1.252 6.308 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.074 1.303 9.102 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.397 0.917 8.768 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.913 -1.100 7.725 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.452 -0.523 7.119 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.683 -1.613 9.966 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.071 -2.165 10.908 1.00 0.00 H new ATOM 376 N VAL A 27 1.588 1.434 5.605 1.00 0.00 N ATOM 377 CA VAL A 27 0.263 1.654 5.052 1.00 0.00 C ATOM 378 C VAL A 27 -0.276 0.337 4.492 1.00 0.00 C ATOM 379 O VAL A 27 0.495 -0.554 4.141 1.00 0.00 O ATOM 380 CB VAL A 27 0.311 2.773 4.008 1.00 0.00 C ATOM 381 CG1 VAL A 27 -0.918 2.727 3.098 1.00 0.00 C ATOM 382 CG2 VAL A 27 0.446 4.142 4.677 1.00 0.00 C ATOM 0 H VAL A 27 2.127 0.700 5.144 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.426 1.983 5.830 1.00 0.00 H new ATOM 0 HB VAL A 27 1.193 2.615 3.388 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.859 3.532 2.366 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.952 1.768 2.581 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.820 2.848 3.698 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.478 4.919 3.913 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.408 4.312 5.332 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.365 4.172 5.263 1.00 0.00 H new ATOM 392 N LYS A 28 -1.597 0.255 4.425 1.00 0.00 N ATOM 393 CA LYS A 28 -2.249 -0.938 3.913 1.00 0.00 C ATOM 394 C LYS A 28 -2.580 -0.739 2.433 1.00 0.00 C ATOM 395 O LYS A 28 -3.067 0.320 2.039 1.00 0.00 O ATOM 396 CB LYS A 28 -3.463 -1.296 4.772 1.00 0.00 C ATOM 397 CG LYS A 28 -3.070 -2.237 5.913 1.00 0.00 C ATOM 398 CD LYS A 28 -4.192 -2.345 6.947 1.00 0.00 C ATOM 399 CE LYS A 28 -3.793 -3.275 8.095 1.00 0.00 C ATOM 400 NZ LYS A 28 -4.843 -4.292 8.327 1.00 0.00 N ATOM 0 H LYS A 28 -2.234 0.996 4.717 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.578 -1.795 3.977 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.904 -0.387 5.181 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.225 -1.769 4.152 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.844 -3.225 5.512 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.162 -1.872 6.393 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.425 -1.356 7.340 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.097 -2.719 6.469 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.848 -3.766 7.862 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.634 -2.694 9.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.556 -4.915 9.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.737 -3.819 8.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.975 -4.858 7.464 1.00 0.00 H new ATOM 413 N VAL A 29 -2.303 -1.773 1.652 1.00 0.00 N ATOM 414 CA VAL A 29 -2.566 -1.724 0.224 1.00 0.00 C ATOM 415 C VAL A 29 -3.206 -3.042 -0.217 1.00 0.00 C ATOM 416 O VAL A 29 -2.755 -4.118 0.173 1.00 0.00 O ATOM 417 CB VAL A 29 -1.277 -1.402 -0.535 1.00 0.00 C ATOM 418 CG1 VAL A 29 -0.639 -0.115 -0.010 1.00 0.00 C ATOM 419 CG2 VAL A 29 -0.292 -2.571 -0.462 1.00 0.00 C ATOM 0 H VAL A 29 -1.899 -2.650 1.981 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.271 -0.926 -0.008 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.535 -1.245 -1.582 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.275 0.091 -0.566 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.335 0.714 -0.136 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.402 -0.232 1.047 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.616 -2.317 -1.009 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.043 -2.773 0.580 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.746 -3.458 -0.905 1.00 0.00 H new ATOM 429 N ARG A 30 -4.249 -2.916 -1.025 1.00 0.00 N ATOM 430 CA ARG A 30 -4.956 -4.083 -1.524 1.00 0.00 C ATOM 431 C ARG A 30 -4.487 -4.422 -2.940 1.00 0.00 C ATOM 432 O ARG A 30 -4.096 -3.536 -3.698 1.00 0.00 O ATOM 433 CB ARG A 30 -6.468 -3.847 -1.538 1.00 0.00 C ATOM 434 CG ARG A 30 -7.195 -4.992 -2.244 1.00 0.00 C ATOM 435 CD ARG A 30 -8.712 -4.844 -2.110 1.00 0.00 C ATOM 436 NE ARG A 30 -9.343 -4.871 -3.449 1.00 0.00 N ATOM 437 CZ ARG A 30 -10.629 -4.535 -3.687 1.00 0.00 C ATOM 438 NH1 ARG A 30 -11.432 -4.143 -2.675 1.00 0.00 N ATOM 439 NH2 ARG A 30 -11.089 -4.595 -4.923 1.00 0.00 N ATOM 0 H ARG A 30 -4.621 -2.023 -1.347 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.736 -4.915 -0.855 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.835 -3.754 -0.516 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.688 -2.906 -2.042 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.919 -5.007 -3.298 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.880 -5.945 -1.818 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.111 -5.650 -1.494 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.951 -3.908 -1.605 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.770 -5.162 -4.241 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.068 -4.099 -1.723 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.402 -3.891 -2.862 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.475 -4.892 -5.682 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.058 -4.344 -5.119 1.00 0.00 H new ATOM 452 N ILE A 31 -4.541 -5.708 -3.254 1.00 0.00 N ATOM 453 CA ILE A 31 -4.127 -6.177 -4.565 1.00 0.00 C ATOM 454 C ILE A 31 -5.203 -5.821 -5.593 1.00 0.00 C ATOM 455 O ILE A 31 -6.299 -6.379 -5.566 1.00 0.00 O ATOM 456 CB ILE A 31 -3.788 -7.668 -4.520 1.00 0.00 C ATOM 457 CG1 ILE A 31 -2.789 -7.970 -3.400 1.00 0.00 C ATOM 458 CG2 ILE A 31 -3.289 -8.159 -5.880 1.00 0.00 C ATOM 459 CD1 ILE A 31 -1.351 -7.757 -3.877 1.00 0.00 C ATOM 0 H ILE A 31 -4.866 -6.440 -2.622 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.210 -5.676 -4.876 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.701 -8.219 -4.295 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.991 -7.326 -2.544 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.916 -8.999 -3.062 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.055 -9.222 -5.820 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.063 -8.000 -6.631 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.393 -7.606 -6.160 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.661 -7.978 -3.063 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.145 -8.420 -4.718 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.221 -6.721 -4.191 1.00 0.00 H new ATOM 471 N LEU A 32 -4.854 -4.895 -6.473 1.00 0.00 N ATOM 472 CA LEU A 32 -5.777 -4.460 -7.507 1.00 0.00 C ATOM 473 C LEU A 32 -6.075 -5.631 -8.445 1.00 0.00 C ATOM 474 O LEU A 32 -7.224 -5.852 -8.823 1.00 0.00 O ATOM 475 CB LEU A 32 -5.234 -3.221 -8.222 1.00 0.00 C ATOM 476 CG LEU A 32 -5.935 -1.899 -7.901 1.00 0.00 C ATOM 477 CD1 LEU A 32 -5.133 -0.710 -8.431 1.00 0.00 C ATOM 478 CD2 LEU A 32 -7.373 -1.900 -8.424 1.00 0.00 C ATOM 0 H LEU A 32 -3.945 -4.434 -6.491 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.727 -4.155 -7.067 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.177 -3.118 -7.976 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.296 -3.390 -9.297 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.987 -1.794 -6.817 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.654 0.217 -8.189 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.146 -0.702 -7.970 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.027 -0.795 -9.513 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.849 -0.949 -8.183 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.367 -2.039 -9.505 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.929 -2.713 -7.957 1.00 0.00 H new ATOM 490 N GLU A 33 -5.019 -6.350 -8.795 1.00 0.00 N ATOM 491 CA GLU A 33 -5.153 -7.493 -9.682 1.00 0.00 C ATOM 492 C GLU A 33 -3.976 -8.452 -9.494 1.00 0.00 C ATOM 493 O GLU A 33 -2.985 -8.106 -8.853 1.00 0.00 O ATOM 494 CB GLU A 33 -5.267 -7.045 -11.141 1.00 0.00 C ATOM 495 CG GLU A 33 -6.496 -7.665 -11.810 1.00 0.00 C ATOM 496 CD GLU A 33 -7.575 -6.609 -12.057 1.00 0.00 C ATOM 497 OE1 GLU A 33 -8.571 -6.555 -11.320 1.00 0.00 O ATOM 498 OE2 GLU A 33 -7.353 -5.825 -13.058 1.00 0.00 O ATOM 0 H GLU A 33 -4.067 -6.163 -8.480 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.071 -8.021 -9.425 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -5.333 -5.958 -11.187 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.368 -7.334 -11.685 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -6.207 -8.124 -12.756 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.896 -8.459 -11.180 1.00 0.00 H new ATOM 506 N GLY A 34 -4.123 -9.638 -10.064 1.00 0.00 N ATOM 507 CA GLY A 34 -3.084 -10.650 -9.968 1.00 0.00 C ATOM 508 C GLY A 34 -3.689 -12.039 -9.751 1.00 0.00 C ATOM 509 O GLY A 34 -4.550 -12.472 -10.517 1.00 0.00 O ATOM 0 H GLY A 34 -4.947 -9.922 -10.595 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.485 -10.649 -10.879 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.412 -10.409 -9.144 1.00 0.00 H new ATOM 513 N ARG A 35 -3.218 -12.698 -8.703 1.00 0.00 N ATOM 514 CA ARG A 35 -3.701 -14.029 -8.376 1.00 0.00 C ATOM 515 C ARG A 35 -4.826 -13.945 -7.342 1.00 0.00 C ATOM 516 O ARG A 35 -5.815 -14.670 -7.436 1.00 0.00 O ATOM 517 CB ARG A 35 -2.575 -14.904 -7.823 1.00 0.00 C ATOM 518 CG ARG A 35 -2.292 -16.085 -8.752 1.00 0.00 C ATOM 519 CD ARG A 35 -0.810 -16.143 -9.132 1.00 0.00 C ATOM 520 NE ARG A 35 -0.661 -16.648 -10.515 1.00 0.00 N ATOM 521 CZ ARG A 35 -0.955 -17.910 -10.896 1.00 0.00 C ATOM 522 NH1 ARG A 35 -1.417 -18.806 -9.999 1.00 0.00 N ATOM 523 NH2 ARG A 35 -0.783 -18.253 -12.159 1.00 0.00 N ATOM 0 H ARG A 35 -2.506 -12.335 -8.069 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.078 -14.480 -9.294 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.671 -14.307 -7.703 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.848 -15.272 -6.834 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.582 -17.015 -8.262 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.899 -15.997 -9.653 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.366 -15.151 -9.049 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.274 -16.792 -8.439 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.315 -16.003 -11.225 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.547 -18.532 -9.025 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.637 -19.757 -10.295 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.433 -17.569 -12.830 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.000 -19.202 -12.464 1.00 0.00 H new ATOM 536 N ASP A 36 -4.637 -13.054 -6.380 1.00 0.00 N ATOM 537 CA ASP A 36 -5.625 -12.866 -5.331 1.00 0.00 C ATOM 538 C ASP A 36 -6.601 -11.763 -5.745 1.00 0.00 C ATOM 539 O ASP A 36 -7.802 -11.869 -5.504 1.00 0.00 O ATOM 540 CB ASP A 36 -4.960 -12.441 -4.019 1.00 0.00 C ATOM 541 CG ASP A 36 -5.255 -13.345 -2.822 1.00 0.00 C ATOM 542 OD1 ASP A 36 -4.357 -14.017 -2.292 1.00 0.00 O ATOM 543 OD2 ASP A 36 -6.483 -13.346 -2.427 1.00 0.00 O ATOM 0 H ASP A 36 -3.815 -12.455 -6.305 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.144 -13.813 -5.183 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.881 -12.405 -4.171 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.282 -11.428 -3.778 1.00 0.00 H new ATOM 549 N LYS A 37 -6.047 -10.729 -6.362 1.00 0.00 N ATOM 550 CA LYS A 37 -6.855 -9.608 -6.813 1.00 0.00 C ATOM 551 C LYS A 37 -7.955 -9.332 -5.787 1.00 0.00 C ATOM 552 O LYS A 37 -9.058 -9.867 -5.894 1.00 0.00 O ATOM 553 CB LYS A 37 -7.381 -9.860 -8.227 1.00 0.00 C ATOM 554 CG LYS A 37 -8.405 -8.798 -8.629 1.00 0.00 C ATOM 555 CD LYS A 37 -9.775 -9.427 -8.892 1.00 0.00 C ATOM 556 CE LYS A 37 -10.902 -8.461 -8.524 1.00 0.00 C ATOM 557 NZ LYS A 37 -12.027 -9.192 -7.898 1.00 0.00 N ATOM 0 H LYS A 37 -5.050 -10.644 -6.560 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.249 -8.705 -6.881 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.551 -9.856 -8.934 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.838 -10.848 -8.278 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.489 -8.052 -7.839 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.062 -8.278 -9.523 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.857 -9.703 -9.943 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.875 -10.345 -8.313 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.528 -7.701 -7.838 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.250 -7.942 -9.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.784 -8.522 -7.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.394 -9.901 -8.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.695 -9.668 -7.035 1.00 0.00 H new ATOM 570 N GLY A 38 -7.619 -8.496 -4.815 1.00 0.00 N ATOM 571 CA GLY A 38 -8.565 -8.143 -3.770 1.00 0.00 C ATOM 572 C GLY A 38 -8.076 -8.625 -2.403 1.00 0.00 C ATOM 573 O GLY A 38 -8.875 -9.054 -1.571 1.00 0.00 O ATOM 0 H GLY A 38 -6.704 -8.053 -4.729 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.704 -7.062 -3.750 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.537 -8.585 -3.989 1.00 0.00 H new ATOM 577 N ARG A 39 -6.768 -8.537 -2.213 1.00 0.00 N ATOM 578 CA ARG A 39 -6.165 -8.958 -0.960 1.00 0.00 C ATOM 579 C ARG A 39 -5.498 -7.769 -0.265 1.00 0.00 C ATOM 580 O ARG A 39 -4.564 -7.175 -0.802 1.00 0.00 O ATOM 581 CB ARG A 39 -5.122 -10.054 -1.192 1.00 0.00 C ATOM 582 CG ARG A 39 -4.741 -10.736 0.124 1.00 0.00 C ATOM 583 CD ARG A 39 -3.320 -11.298 0.059 1.00 0.00 C ATOM 584 NE ARG A 39 -2.789 -11.492 1.426 1.00 0.00 N ATOM 585 CZ ARG A 39 -3.239 -12.431 2.286 1.00 0.00 C ATOM 586 NH1 ARG A 39 -4.232 -13.271 1.925 1.00 0.00 N ATOM 587 NH2 ARG A 39 -2.692 -12.515 3.485 1.00 0.00 N ATOM 0 H ARG A 39 -6.109 -8.181 -2.905 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.959 -9.355 -0.327 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -5.516 -10.794 -1.889 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.233 -9.623 -1.653 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.816 -10.021 0.943 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.445 -11.541 0.338 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.320 -12.247 -0.478 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.676 -10.617 -0.497 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.036 -10.879 1.738 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.648 -13.199 0.997 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.566 -13.977 2.581 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.942 -11.876 3.749 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.020 -13.218 4.147 1.00 0.00 H new ATOM 600 N VAL A 40 -6.004 -7.456 0.918 1.00 0.00 N ATOM 601 CA VAL A 40 -5.470 -6.348 1.692 1.00 0.00 C ATOM 602 C VAL A 40 -4.173 -6.789 2.377 1.00 0.00 C ATOM 603 O VAL A 40 -4.096 -7.890 2.919 1.00 0.00 O ATOM 604 CB VAL A 40 -6.524 -5.842 2.678 1.00 0.00 C ATOM 605 CG1 VAL A 40 -6.625 -6.764 3.895 1.00 0.00 C ATOM 606 CG2 VAL A 40 -6.229 -4.402 3.104 1.00 0.00 C ATOM 0 H VAL A 40 -6.779 -7.951 1.360 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.225 -5.509 1.040 1.00 0.00 H new ATOM 0 HB VAL A 40 -7.489 -5.851 2.171 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.382 -6.381 4.580 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -6.904 -7.766 3.570 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.662 -6.802 4.403 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.993 -4.066 3.805 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -5.251 -4.358 3.584 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -6.232 -3.755 2.227 1.00 0.00 H new ATOM 616 N ILE A 41 -3.187 -5.905 2.330 1.00 0.00 N ATOM 617 CA ILE A 41 -1.899 -6.189 2.938 1.00 0.00 C ATOM 618 C ILE A 41 -1.373 -4.925 3.621 1.00 0.00 C ATOM 619 O ILE A 41 -2.005 -3.872 3.557 1.00 0.00 O ATOM 620 CB ILE A 41 -0.935 -6.774 1.904 1.00 0.00 C ATOM 621 CG1 ILE A 41 -0.525 -5.718 0.876 1.00 0.00 C ATOM 622 CG2 ILE A 41 -1.532 -8.017 1.241 1.00 0.00 C ATOM 623 CD1 ILE A 41 0.892 -5.977 0.360 1.00 0.00 C ATOM 0 H ILE A 41 -3.255 -4.992 1.880 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.003 -6.951 3.710 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.028 -7.088 2.422 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.227 -5.725 0.042 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.576 -4.727 1.327 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.827 -8.414 0.510 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.732 -8.773 2.000 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.463 -7.751 0.740 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.159 -5.212 -0.369 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.594 -5.945 1.193 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.934 -6.959 -0.112 1.00 0.00 H new ATOM 635 N ARG A 42 -0.223 -5.071 4.260 1.00 0.00 N ATOM 636 CA ARG A 42 0.395 -3.955 4.955 1.00 0.00 C ATOM 637 C ARG A 42 1.853 -3.798 4.518 1.00 0.00 C ATOM 638 O ARG A 42 2.717 -4.566 4.938 1.00 0.00 O ATOM 639 CB ARG A 42 0.344 -4.152 6.472 1.00 0.00 C ATOM 640 CG ARG A 42 1.031 -2.995 7.199 1.00 0.00 C ATOM 641 CD ARG A 42 0.729 -3.034 8.699 1.00 0.00 C ATOM 642 NE ARG A 42 1.666 -3.955 9.380 1.00 0.00 N ATOM 643 CZ ARG A 42 1.624 -4.238 10.700 1.00 0.00 C ATOM 644 NH1 ARG A 42 0.689 -3.672 11.492 1.00 0.00 N ATOM 645 NH2 ARG A 42 2.510 -5.077 11.203 1.00 0.00 N ATOM 0 H ARG A 42 0.298 -5.946 4.311 1.00 0.00 H new ATOM 0 HA ARG A 42 -0.164 -3.056 4.698 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.694 -4.226 6.798 1.00 0.00 H new ATOM 0 HB3 ARG A 42 0.829 -5.092 6.737 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.108 -3.049 7.040 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.694 -2.047 6.781 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.817 -2.033 9.122 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -0.298 -3.360 8.863 1.00 0.00 H new ATOM 0 HE ARG A 42 2.389 -4.404 8.817 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.008 -3.025 11.095 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.664 -3.891 12.488 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.212 -5.501 10.597 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.492 -5.302 12.198 1.00 0.00 H new ATOM 658 N ARG A 43 2.082 -2.797 3.680 1.00 0.00 N ATOM 659 CA ARG A 43 3.420 -2.530 3.181 1.00 0.00 C ATOM 660 C ARG A 43 4.059 -1.381 3.964 1.00 0.00 C ATOM 661 O ARG A 43 3.398 -0.390 4.268 1.00 0.00 O ATOM 662 CB ARG A 43 3.392 -2.172 1.694 1.00 0.00 C ATOM 663 CG ARG A 43 4.242 -3.149 0.878 1.00 0.00 C ATOM 664 CD ARG A 43 5.674 -2.632 0.722 1.00 0.00 C ATOM 665 NE ARG A 43 5.786 -1.814 -0.505 1.00 0.00 N ATOM 666 CZ ARG A 43 6.946 -1.581 -1.156 1.00 0.00 C ATOM 667 NH1 ARG A 43 8.105 -2.103 -0.700 1.00 0.00 N ATOM 668 NH2 ARG A 43 6.930 -0.835 -2.245 1.00 0.00 N ATOM 0 H ARG A 43 1.363 -2.161 3.334 1.00 0.00 H new ATOM 0 HA ARG A 43 4.010 -3.437 3.313 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.364 -2.189 1.332 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.763 -1.157 1.554 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.254 -4.123 1.368 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.794 -3.293 -0.105 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.951 -2.037 1.592 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.369 -3.470 0.675 1.00 0.00 H new ATOM 0 HE ARG A 43 4.934 -1.400 -0.883 1.00 0.00 H new ATOM 0 HH11 ARG A 43 8.109 -2.678 0.142 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.977 -1.922 -1.198 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.050 -0.444 -2.583 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.797 -0.649 -2.749 1.00 0.00 H new ATOM 681 N ASN A 44 5.337 -1.552 4.266 1.00 0.00 N ATOM 682 CA ASN A 44 6.072 -0.542 5.008 1.00 0.00 C ATOM 683 C ASN A 44 7.138 0.075 4.100 1.00 0.00 C ATOM 684 O ASN A 44 8.017 -0.626 3.602 1.00 0.00 O ATOM 685 CB ASN A 44 6.780 -1.153 6.219 1.00 0.00 C ATOM 686 CG ASN A 44 7.948 -2.039 5.783 1.00 0.00 C ATOM 687 OD1 ASN A 44 9.079 -1.600 5.653 1.00 0.00 O ATOM 688 ND2 ASN A 44 7.613 -3.307 5.564 1.00 0.00 N ATOM 0 H ASN A 44 5.883 -2.375 4.010 1.00 0.00 H new ATOM 0 HA ASN A 44 5.361 0.211 5.348 1.00 0.00 H new ATOM 0 HB2 ASN A 44 7.145 -0.359 6.870 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.070 -1.741 6.801 1.00 0.00 H new ATOM 0 HD21 ASN A 44 8.322 -3.978 5.268 1.00 0.00 H new ATOM 0 HD22 ASN A 44 6.647 -3.609 5.692 1.00 0.00 H new ATOM 695 N VAL A 45 7.025 1.383 3.913 1.00 0.00 N ATOM 696 CA VAL A 45 7.968 2.102 3.073 1.00 0.00 C ATOM 697 C VAL A 45 8.201 3.497 3.656 1.00 0.00 C ATOM 698 O VAL A 45 7.322 4.054 4.313 1.00 0.00 O ATOM 699 CB VAL A 45 7.465 2.134 1.629 1.00 0.00 C ATOM 700 CG1 VAL A 45 8.322 3.065 0.770 1.00 0.00 C ATOM 701 CG2 VAL A 45 7.419 0.725 1.034 1.00 0.00 C ATOM 0 H VAL A 45 6.296 1.962 4.329 1.00 0.00 H new ATOM 0 HA VAL A 45 8.931 1.591 3.056 1.00 0.00 H new ATOM 0 HB VAL A 45 6.449 2.528 1.637 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.943 3.069 -0.252 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.281 4.076 1.176 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.354 2.715 0.772 1.00 0.00 H new ATOM 0 HG21 VAL A 45 7.058 0.775 0.007 1.00 0.00 H new ATOM 0 HG22 VAL A 45 8.419 0.292 1.046 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.747 0.102 1.625 1.00 0.00 H new ATOM 711 N ARG A 46 9.389 4.022 3.395 1.00 0.00 N ATOM 712 CA ARG A 46 9.748 5.342 3.885 1.00 0.00 C ATOM 713 C ARG A 46 9.219 6.423 2.939 1.00 0.00 C ATOM 714 O ARG A 46 9.475 6.379 1.737 1.00 0.00 O ATOM 715 CB ARG A 46 11.265 5.487 4.017 1.00 0.00 C ATOM 716 CG ARG A 46 11.908 4.165 4.443 1.00 0.00 C ATOM 717 CD ARG A 46 13.349 4.382 4.908 1.00 0.00 C ATOM 718 NE ARG A 46 13.759 3.286 5.814 1.00 0.00 N ATOM 719 CZ ARG A 46 15.028 3.075 6.222 1.00 0.00 C ATOM 720 NH1 ARG A 46 16.024 3.886 5.807 1.00 0.00 N ATOM 721 NH2 ARG A 46 15.281 2.065 7.032 1.00 0.00 N ATOM 0 H ARG A 46 10.115 3.557 2.850 1.00 0.00 H new ATOM 0 HA ARG A 46 9.296 5.464 4.869 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.687 5.811 3.066 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.498 6.261 4.749 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.326 3.716 5.248 1.00 0.00 H new ATOM 0 HG3 ARG A 46 11.893 3.463 3.609 1.00 0.00 H new ATOM 0 HD2 ARG A 46 14.016 4.421 4.047 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.434 5.340 5.421 1.00 0.00 H new ATOM 0 HE ARG A 46 13.037 2.650 6.151 1.00 0.00 H new ATOM 0 HH11 ARG A 46 15.820 4.665 5.181 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.981 3.720 6.120 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.523 1.457 7.341 1.00 0.00 H new ATOM 0 HH22 ARG A 46 16.235 1.892 7.349 1.00 0.00 H new ATOM 734 N GLY A 47 8.491 7.366 3.517 1.00 0.00 N ATOM 735 CA GLY A 47 7.924 8.455 2.741 1.00 0.00 C ATOM 736 C GLY A 47 6.405 8.522 2.918 1.00 0.00 C ATOM 737 O GLY A 47 5.782 7.547 3.333 1.00 0.00 O ATOM 0 H GLY A 47 8.280 7.399 4.515 1.00 0.00 H new ATOM 0 HA2 GLY A 47 8.372 9.399 3.051 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.165 8.319 1.687 1.00 0.00 H new ATOM 741 N PRO A 48 5.840 9.713 2.585 1.00 0.00 N ATOM 742 CA PRO A 48 4.406 9.920 2.702 1.00 0.00 C ATOM 743 C PRO A 48 3.655 9.209 1.574 1.00 0.00 C ATOM 744 O PRO A 48 4.272 8.594 0.705 1.00 0.00 O ATOM 745 CB PRO A 48 4.224 11.429 2.678 1.00 0.00 C ATOM 746 CG PRO A 48 5.504 11.995 2.084 1.00 0.00 C ATOM 747 CD PRO A 48 6.548 10.890 2.090 1.00 0.00 C ATOM 0 HA PRO A 48 3.993 9.496 3.617 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.358 11.708 2.078 1.00 0.00 H new ATOM 0 HB3 PRO A 48 4.054 11.818 3.682 1.00 0.00 H new ATOM 0 HG2 PRO A 48 5.329 12.350 1.068 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.849 12.850 2.665 1.00 0.00 H new ATOM 0 HD2 PRO A 48 6.950 10.719 1.091 1.00 0.00 H new ATOM 0 HD3 PRO A 48 7.390 11.145 2.733 1.00 0.00 H new ATOM 755 N VAL A 49 2.337 9.318 1.625 1.00 0.00 N ATOM 756 CA VAL A 49 1.495 8.693 0.618 1.00 0.00 C ATOM 757 C VAL A 49 0.068 9.231 0.746 1.00 0.00 C ATOM 758 O VAL A 49 -0.210 10.062 1.609 1.00 0.00 O ATOM 759 CB VAL A 49 1.574 7.170 0.742 1.00 0.00 C ATOM 760 CG1 VAL A 49 0.609 6.658 1.814 1.00 0.00 C ATOM 761 CG2 VAL A 49 1.306 6.495 -0.604 1.00 0.00 C ATOM 0 H VAL A 49 1.830 9.830 2.347 1.00 0.00 H new ATOM 0 HA VAL A 49 1.847 8.943 -0.383 1.00 0.00 H new ATOM 0 HB VAL A 49 2.587 6.911 1.050 1.00 0.00 H new ATOM 0 HG11 VAL A 49 0.684 5.573 1.883 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.866 7.101 2.776 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.411 6.935 1.548 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.368 5.413 -0.487 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.310 6.765 -0.955 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.048 6.825 -1.331 1.00 0.00 H new ATOM 771 N ARG A 50 -0.797 8.735 -0.125 1.00 0.00 N ATOM 772 CA ARG A 50 -2.188 9.155 -0.120 1.00 0.00 C ATOM 773 C ARG A 50 -3.069 8.082 -0.764 1.00 0.00 C ATOM 774 O ARG A 50 -2.656 7.427 -1.719 1.00 0.00 O ATOM 775 CB ARG A 50 -2.368 10.473 -0.875 1.00 0.00 C ATOM 776 CG ARG A 50 -1.805 11.647 -0.070 1.00 0.00 C ATOM 777 CD ARG A 50 -2.493 11.757 1.292 1.00 0.00 C ATOM 778 NE ARG A 50 -2.996 13.133 1.496 1.00 0.00 N ATOM 779 CZ ARG A 50 -4.107 13.628 0.909 1.00 0.00 C ATOM 780 NH1 ARG A 50 -4.842 12.859 0.076 1.00 0.00 N ATOM 781 NH2 ARG A 50 -4.465 14.873 1.163 1.00 0.00 N ATOM 0 H ARG A 50 -0.562 8.046 -0.839 1.00 0.00 H new ATOM 0 HA ARG A 50 -2.487 9.300 0.918 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -1.865 10.415 -1.840 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -3.426 10.640 -1.076 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -0.732 11.515 0.070 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -1.943 12.574 -0.627 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -3.318 11.047 1.350 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -1.792 11.496 2.085 1.00 0.00 H new ATOM 0 HE ARG A 50 -2.471 13.746 2.119 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -4.559 11.897 -0.113 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -5.680 13.240 -0.364 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -3.905 15.446 1.794 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -5.301 15.262 0.728 1.00 0.00 H new ATOM 794 N VAL A 51 -4.266 7.938 -0.215 1.00 0.00 N ATOM 795 CA VAL A 51 -5.209 6.955 -0.724 1.00 0.00 C ATOM 796 C VAL A 51 -5.278 7.065 -2.249 1.00 0.00 C ATOM 797 O VAL A 51 -5.461 8.154 -2.789 1.00 0.00 O ATOM 798 CB VAL A 51 -6.570 7.138 -0.049 1.00 0.00 C ATOM 799 CG1 VAL A 51 -7.052 8.586 -0.169 1.00 0.00 C ATOM 800 CG2 VAL A 51 -7.602 6.167 -0.626 1.00 0.00 C ATOM 0 H VAL A 51 -4.605 8.485 0.577 1.00 0.00 H new ATOM 0 HA VAL A 51 -4.876 5.945 -0.485 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.452 6.912 1.011 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -8.021 8.688 0.319 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -6.333 9.250 0.310 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -7.146 8.852 -1.222 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.561 6.317 -0.129 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -7.715 6.349 -1.695 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -7.267 5.142 -0.465 1.00 0.00 H new ATOM 810 N GLY A 52 -5.129 5.920 -2.899 1.00 0.00 N ATOM 811 CA GLY A 52 -5.172 5.873 -4.351 1.00 0.00 C ATOM 812 C GLY A 52 -3.820 5.449 -4.927 1.00 0.00 C ATOM 813 O GLY A 52 -3.753 4.904 -6.027 1.00 0.00 O ATOM 0 H GLY A 52 -4.978 5.018 -2.447 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.944 5.174 -4.673 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -5.447 6.853 -4.742 1.00 0.00 H new ATOM 817 N ASP A 53 -2.775 5.716 -4.157 1.00 0.00 N ATOM 818 CA ASP A 53 -1.428 5.368 -4.576 1.00 0.00 C ATOM 819 C ASP A 53 -1.371 3.877 -4.910 1.00 0.00 C ATOM 820 O ASP A 53 -2.072 3.073 -4.297 1.00 0.00 O ATOM 821 CB ASP A 53 -0.416 5.643 -3.462 1.00 0.00 C ATOM 822 CG ASP A 53 0.913 6.239 -3.928 1.00 0.00 C ATOM 823 OD1 ASP A 53 1.899 5.517 -4.137 1.00 0.00 O ATOM 824 OD2 ASP A 53 0.913 7.521 -4.076 1.00 0.00 O ATOM 0 H ASP A 53 -2.834 6.169 -3.245 1.00 0.00 H new ATOM 0 HA ASP A 53 -1.179 5.975 -5.447 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -0.869 6.323 -2.740 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -0.214 4.709 -2.937 1.00 0.00 H new ATOM 830 N ILE A 54 -0.530 3.553 -5.880 1.00 0.00 N ATOM 831 CA ILE A 54 -0.372 2.171 -6.303 1.00 0.00 C ATOM 832 C ILE A 54 1.118 1.825 -6.357 1.00 0.00 C ATOM 833 O ILE A 54 1.929 2.630 -6.812 1.00 0.00 O ATOM 834 CB ILE A 54 -1.108 1.927 -7.622 1.00 0.00 C ATOM 835 CG1 ILE A 54 -2.603 2.222 -7.479 1.00 0.00 C ATOM 836 CG2 ILE A 54 -0.850 0.510 -8.140 1.00 0.00 C ATOM 837 CD1 ILE A 54 -3.315 2.112 -8.828 1.00 0.00 C ATOM 0 H ILE A 54 0.050 4.223 -6.386 1.00 0.00 H new ATOM 0 HA ILE A 54 -0.830 1.497 -5.579 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.713 2.619 -8.366 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -3.049 1.524 -6.770 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -2.742 3.223 -7.071 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.385 0.363 -9.078 1.00 0.00 H new ATOM 0 HG22 ILE A 54 0.218 0.372 -8.306 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -1.200 -0.215 -7.405 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -4.376 2.326 -8.698 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -2.883 2.828 -9.527 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.194 1.103 -9.222 1.00 0.00 H new ATOM 849 N LEU A 55 1.432 0.628 -5.885 1.00 0.00 N ATOM 850 CA LEU A 55 2.810 0.166 -5.875 1.00 0.00 C ATOM 851 C LEU A 55 2.859 -1.291 -6.339 1.00 0.00 C ATOM 852 O LEU A 55 2.026 -2.103 -5.937 1.00 0.00 O ATOM 853 CB LEU A 55 3.441 0.395 -4.499 1.00 0.00 C ATOM 854 CG LEU A 55 3.614 1.855 -4.076 1.00 0.00 C ATOM 855 CD1 LEU A 55 2.719 2.189 -2.880 1.00 0.00 C ATOM 856 CD2 LEU A 55 5.085 2.174 -3.797 1.00 0.00 C ATOM 0 H LEU A 55 0.756 -0.036 -5.507 1.00 0.00 H new ATOM 0 HA LEU A 55 3.411 0.744 -6.577 1.00 0.00 H new ATOM 0 HB2 LEU A 55 2.828 -0.109 -3.752 1.00 0.00 H new ATOM 0 HB3 LEU A 55 4.419 -0.085 -4.485 1.00 0.00 H new ATOM 0 HG LEU A 55 3.297 2.490 -4.903 1.00 0.00 H new ATOM 0 HD11 LEU A 55 2.861 3.233 -2.599 1.00 0.00 H new ATOM 0 HD12 LEU A 55 1.676 2.025 -3.149 1.00 0.00 H new ATOM 0 HD13 LEU A 55 2.982 1.548 -2.039 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.181 3.218 -3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 55 5.451 1.532 -2.996 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.672 1.999 -4.698 1.00 0.00 H new ATOM 868 N ILE A 56 3.843 -1.578 -7.178 1.00 0.00 N ATOM 869 CA ILE A 56 4.011 -2.923 -7.702 1.00 0.00 C ATOM 870 C ILE A 56 5.059 -3.662 -6.868 1.00 0.00 C ATOM 871 O ILE A 56 5.044 -3.593 -5.640 1.00 0.00 O ATOM 872 CB ILE A 56 4.334 -2.880 -9.197 1.00 0.00 C ATOM 873 CG1 ILE A 56 3.608 -1.720 -9.881 1.00 0.00 C ATOM 874 CG2 ILE A 56 4.025 -4.222 -9.863 1.00 0.00 C ATOM 875 CD1 ILE A 56 3.149 -2.113 -11.287 1.00 0.00 C ATOM 0 H ILE A 56 4.532 -0.902 -7.508 1.00 0.00 H new ATOM 0 HA ILE A 56 3.080 -3.484 -7.617 1.00 0.00 H new ATOM 0 HB ILE A 56 5.403 -2.703 -9.311 1.00 0.00 H new ATOM 0 HG12 ILE A 56 2.746 -1.422 -9.283 1.00 0.00 H new ATOM 0 HG13 ILE A 56 4.270 -0.856 -9.939 1.00 0.00 H new ATOM 0 HG21 ILE A 56 4.263 -4.165 -10.925 1.00 0.00 H new ATOM 0 HG22 ILE A 56 4.624 -5.005 -9.398 1.00 0.00 H new ATOM 0 HG23 ILE A 56 2.967 -4.454 -9.741 1.00 0.00 H new ATOM 0 HD11 ILE A 56 2.636 -1.271 -11.751 1.00 0.00 H new ATOM 0 HD12 ILE A 56 4.015 -2.387 -11.889 1.00 0.00 H new ATOM 0 HD13 ILE A 56 2.468 -2.962 -11.224 1.00 0.00 H new