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= -0.0573 USER MOD Single : A 26 GLN : amide:sc= -0.954 K(o=-0.95,f=-4.1!) 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= -1.56 X(o=-1.6,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 80 N TYR A 7 3.198 -7.176 -9.537 1.00 0.00 N ATOM 81 CA TYR A 7 2.089 -7.218 -8.601 1.00 0.00 C ATOM 82 C TYR A 7 1.824 -5.836 -8.002 1.00 0.00 C ATOM 83 O TYR A 7 2.353 -5.503 -6.942 1.00 0.00 O ATOM 84 CB TYR A 7 2.515 -8.173 -7.485 1.00 0.00 C ATOM 85 CG TYR A 7 2.227 -9.646 -7.781 1.00 0.00 C ATOM 86 CD1 TYR A 7 0.937 -10.128 -7.694 1.00 0.00 C ATOM 87 CD2 TYR A 7 3.258 -10.492 -8.136 1.00 0.00 C ATOM 88 CE1 TYR A 7 0.666 -11.515 -7.972 1.00 0.00 C ATOM 89 CE2 TYR A 7 2.987 -11.879 -8.416 1.00 0.00 C ATOM 90 CZ TYR A 7 1.705 -12.322 -8.320 1.00 0.00 C ATOM 91 OH TYR A 7 1.449 -13.632 -8.583 1.00 0.00 O ATOM 0 HA TYR A 7 1.176 -7.542 -9.102 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.583 -8.052 -7.305 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.003 -7.891 -6.565 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.130 -9.465 -7.417 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.268 -10.114 -8.204 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.339 -11.906 -7.906 1.00 0.00 H new ATOM 0 HE2 TYR A 7 3.784 -12.552 -8.696 1.00 0.00 H new ATOM 0 HH TYR A 7 2.284 -14.087 -8.819 1.00 0.00 H new ATOM 101 N PRO A 8 0.984 -5.046 -8.724 1.00 0.00 N ATOM 102 CA PRO A 8 0.643 -3.708 -8.274 1.00 0.00 C ATOM 103 C PRO A 8 -0.348 -3.756 -7.110 1.00 0.00 C ATOM 104 O PRO A 8 -1.115 -4.710 -6.982 1.00 0.00 O ATOM 105 CB PRO A 8 0.082 -3.011 -9.503 1.00 0.00 C ATOM 106 CG PRO A 8 -0.302 -4.119 -10.472 1.00 0.00 C ATOM 107 CD PRO A 8 0.340 -5.408 -9.983 1.00 0.00 C ATOM 0 HA PRO A 8 1.503 -3.165 -7.881 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.783 -2.401 -9.245 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.822 -2.344 -9.946 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.386 -4.226 -10.520 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.039 -3.881 -11.479 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.404 -6.191 -9.836 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.064 -5.788 -10.704 1.00 0.00 H new ATOM 115 N ALA A 9 -0.301 -2.717 -6.289 1.00 0.00 N ATOM 116 CA ALA A 9 -1.184 -2.630 -5.140 1.00 0.00 C ATOM 117 C ALA A 9 -1.590 -1.170 -4.924 1.00 0.00 C ATOM 118 O ALA A 9 -0.822 -0.257 -5.225 1.00 0.00 O ATOM 119 CB ALA A 9 -0.490 -3.229 -3.915 1.00 0.00 C ATOM 0 H ALA A 9 0.336 -1.928 -6.398 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.094 -3.204 -5.312 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.153 -3.163 -3.053 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.249 -4.274 -4.108 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.427 -2.677 -3.710 1.00 0.00 H new ATOM 125 N GLU A 10 -2.797 -0.995 -4.406 1.00 0.00 N ATOM 126 CA GLU A 10 -3.313 0.338 -4.146 1.00 0.00 C ATOM 127 C GLU A 10 -3.553 0.532 -2.648 1.00 0.00 C ATOM 128 O GLU A 10 -3.975 -0.394 -1.958 1.00 0.00 O ATOM 129 CB GLU A 10 -4.595 0.594 -4.945 1.00 0.00 C ATOM 130 CG GLU A 10 -4.999 2.067 -4.873 1.00 0.00 C ATOM 131 CD GLU A 10 -6.468 2.252 -5.258 1.00 0.00 C ATOM 132 OE1 GLU A 10 -7.358 2.075 -4.412 1.00 0.00 O ATOM 133 OE2 GLU A 10 -6.672 2.592 -6.485 1.00 0.00 O ATOM 0 H GLU A 10 -3.432 -1.754 -4.159 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.569 1.065 -4.471 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.444 0.305 -5.985 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.401 -0.028 -4.555 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.834 2.444 -3.864 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.368 2.654 -5.540 1.00 0.00 H new ATOM 141 N VAL A 11 -3.274 1.743 -2.190 1.00 0.00 N ATOM 142 CA VAL A 11 -3.454 2.072 -0.785 1.00 0.00 C ATOM 143 C VAL A 11 -4.947 2.072 -0.453 1.00 0.00 C ATOM 144 O VAL A 11 -5.730 2.770 -1.097 1.00 0.00 O ATOM 145 CB VAL A 11 -2.770 3.403 -0.467 1.00 0.00 C ATOM 146 CG1 VAL A 11 -3.054 3.834 0.973 1.00 0.00 C ATOM 147 CG2 VAL A 11 -1.265 3.322 -0.728 1.00 0.00 C ATOM 0 H VAL A 11 -2.925 2.509 -2.766 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.981 1.320 -0.153 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.185 4.161 -1.132 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.556 4.783 1.174 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.129 3.951 1.113 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -2.679 3.076 1.660 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.803 4.281 -0.494 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -0.828 2.546 -0.100 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.090 3.081 -1.777 1.00 0.00 H new ATOM 157 N ILE A 12 -5.299 1.283 0.552 1.00 0.00 N ATOM 158 CA ILE A 12 -6.685 1.184 0.976 1.00 0.00 C ATOM 159 C ILE A 12 -6.897 2.058 2.214 1.00 0.00 C ATOM 160 O ILE A 12 -7.921 2.729 2.336 1.00 0.00 O ATOM 161 CB ILE A 12 -7.078 -0.280 1.183 1.00 0.00 C ATOM 162 CG1 ILE A 12 -6.196 -0.941 2.245 1.00 0.00 C ATOM 163 CG2 ILE A 12 -7.051 -1.047 -0.141 1.00 0.00 C ATOM 164 CD1 ILE A 12 -6.742 -2.317 2.632 1.00 0.00 C ATOM 0 H ILE A 12 -4.648 0.706 1.085 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.350 1.562 0.199 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.103 -0.309 1.552 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.179 -1.043 1.866 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.145 -0.304 3.128 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.334 -2.085 0.034 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.753 -0.592 -0.839 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.046 -1.011 -0.562 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.097 -2.765 3.388 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.750 -2.209 3.033 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -6.769 -2.959 1.751 1.00 0.00 H new ATOM 176 N GLU A 13 -5.914 2.022 3.102 1.00 0.00 N ATOM 177 CA GLU A 13 -5.980 2.803 4.324 1.00 0.00 C ATOM 178 C GLU A 13 -4.590 2.930 4.950 1.00 0.00 C ATOM 179 O GLU A 13 -3.797 1.991 4.905 1.00 0.00 O ATOM 180 CB GLU A 13 -6.973 2.188 5.314 1.00 0.00 C ATOM 181 CG GLU A 13 -7.009 2.984 6.620 1.00 0.00 C ATOM 182 CD GLU A 13 -8.419 2.994 7.217 1.00 0.00 C ATOM 183 OE1 GLU A 13 -9.222 3.882 6.896 1.00 0.00 O ATOM 184 OE2 GLU A 13 -8.667 2.034 8.042 1.00 0.00 O ATOM 0 H GLU A 13 -5.067 1.463 2.999 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.336 3.802 4.074 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -7.968 2.166 4.870 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.693 1.155 5.521 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.311 2.549 7.335 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.681 4.007 6.436 1.00 0.00 H new ATOM 192 N ILE A 14 -4.337 4.099 5.520 1.00 0.00 N ATOM 193 CA ILE A 14 -3.056 4.361 6.153 1.00 0.00 C ATOM 194 C ILE A 14 -3.179 4.123 7.660 1.00 0.00 C ATOM 195 O ILE A 14 -4.162 4.527 8.278 1.00 0.00 O ATOM 196 CB ILE A 14 -2.555 5.761 5.791 1.00 0.00 C ATOM 197 CG1 ILE A 14 -2.564 5.972 4.276 1.00 0.00 C ATOM 198 CG2 ILE A 14 -1.175 6.024 6.398 1.00 0.00 C ATOM 199 CD1 ILE A 14 -3.198 7.317 3.913 1.00 0.00 C ATOM 0 H ILE A 14 -4.998 4.875 5.557 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.299 3.671 5.781 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.241 6.491 6.222 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.544 5.932 3.894 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.116 5.164 3.796 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.842 7.026 6.125 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.234 5.944 7.483 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.464 5.290 6.018 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.192 7.442 2.830 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.226 7.344 4.275 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.629 8.124 4.375 1.00 0.00 H new ATOM 211 N ILE A 15 -2.166 3.467 8.208 1.00 0.00 N ATOM 212 CA ILE A 15 -2.149 3.169 9.630 1.00 0.00 C ATOM 213 C ILE A 15 -1.706 4.415 10.400 1.00 0.00 C ATOM 214 O ILE A 15 -2.485 4.991 11.157 1.00 0.00 O ATOM 215 CB ILE A 15 -1.289 1.935 9.909 1.00 0.00 C ATOM 216 CG1 ILE A 15 -1.692 0.770 9.002 1.00 0.00 C ATOM 217 CG2 ILE A 15 -1.340 1.555 11.389 1.00 0.00 C ATOM 218 CD1 ILE A 15 -0.493 -0.133 8.705 1.00 0.00 C ATOM 0 H ILE A 15 -1.351 3.134 7.693 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.150 2.916 9.979 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.253 2.180 9.676 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.480 0.188 9.480 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.101 1.156 8.068 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.720 0.675 11.560 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.967 2.384 11.991 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.369 1.335 11.673 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.806 -0.953 8.059 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.284 0.446 8.206 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.101 -0.536 9.639 1.00 0.00 H new ATOM 230 N GLY A 16 -0.454 4.793 10.182 1.00 0.00 N ATOM 231 CA GLY A 16 0.101 5.960 10.847 1.00 0.00 C ATOM 232 C GLY A 16 1.629 5.883 10.902 1.00 0.00 C ATOM 233 O GLY A 16 2.191 4.826 11.186 1.00 0.00 O ATOM 0 H GLY A 16 0.191 4.312 9.555 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.203 6.863 10.318 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.300 6.032 11.858 1.00 0.00 H new ATOM 237 N ARG A 17 2.257 7.017 10.626 1.00 0.00 N ATOM 238 CA ARG A 17 3.707 7.092 10.641 1.00 0.00 C ATOM 239 C ARG A 17 4.234 6.913 12.066 1.00 0.00 C ATOM 240 O ARG A 17 3.525 7.190 13.033 1.00 0.00 O ATOM 241 CB ARG A 17 4.195 8.432 10.089 1.00 0.00 C ATOM 242 CG ARG A 17 3.683 9.595 10.940 1.00 0.00 C ATOM 243 CD ARG A 17 4.762 10.667 11.111 1.00 0.00 C ATOM 244 NE ARG A 17 4.213 11.823 11.856 1.00 0.00 N ATOM 245 CZ ARG A 17 3.361 12.727 11.329 1.00 0.00 C ATOM 246 NH1 ARG A 17 2.949 12.616 10.047 1.00 0.00 N ATOM 247 NH2 ARG A 17 2.934 13.721 12.085 1.00 0.00 N ATOM 0 H ARG A 17 1.787 7.891 10.391 1.00 0.00 H new ATOM 0 HA ARG A 17 4.086 6.291 10.007 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.285 8.445 10.067 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.854 8.552 9.061 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.802 10.033 10.471 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.374 9.226 11.918 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.617 10.252 11.645 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.123 10.991 10.135 1.00 0.00 H new ATOM 0 HE ARG A 17 4.497 11.943 12.828 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.282 11.844 9.469 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.305 13.304 9.657 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.248 13.797 13.052 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.290 14.413 11.702 1.00 0.00 H new ATOM 329 N VAL A 24 9.147 6.007 9.735 1.00 0.00 N ATOM 330 CA VAL A 24 8.562 4.982 8.887 1.00 0.00 C ATOM 331 C VAL A 24 7.050 5.204 8.797 1.00 0.00 C ATOM 332 O VAL A 24 6.426 5.649 9.760 1.00 0.00 O ATOM 333 CB VAL A 24 8.932 3.594 9.414 1.00 0.00 C ATOM 334 CG1 VAL A 24 8.513 2.503 8.426 1.00 0.00 C ATOM 335 CG2 VAL A 24 10.428 3.507 9.724 1.00 0.00 C ATOM 0 HA VAL A 24 8.962 5.048 7.875 1.00 0.00 H new ATOM 0 HB VAL A 24 8.387 3.432 10.344 1.00 0.00 H new ATOM 0 HG11 VAL A 24 8.787 1.526 8.825 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.434 2.543 8.275 1.00 0.00 H new ATOM 0 HG13 VAL A 24 9.019 2.661 7.473 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.665 2.511 10.097 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.000 3.700 8.816 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.687 4.248 10.480 1.00 0.00 H new ATOM 345 N THR A 25 6.505 4.882 7.633 1.00 0.00 N ATOM 346 CA THR A 25 5.079 5.041 7.406 1.00 0.00 C ATOM 347 C THR A 25 4.466 3.723 6.926 1.00 0.00 C ATOM 348 O THR A 25 4.603 3.359 5.759 1.00 0.00 O ATOM 349 CB THR A 25 4.883 6.195 6.421 1.00 0.00 C ATOM 350 OG1 THR A 25 5.035 7.363 7.222 1.00 0.00 O ATOM 351 CG2 THR A 25 3.447 6.284 5.901 1.00 0.00 C ATOM 0 H THR A 25 7.025 4.512 6.837 1.00 0.00 H new ATOM 0 HA THR A 25 4.557 5.290 8.330 1.00 0.00 H new ATOM 0 HB THR A 25 5.566 6.075 5.580 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.925 8.160 6.662 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.363 7.119 5.206 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.188 5.358 5.388 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.766 6.438 6.738 1.00 0.00 H new ATOM 359 N GLN A 26 3.804 3.044 7.852 1.00 0.00 N ATOM 360 CA GLN A 26 3.171 1.775 7.539 1.00 0.00 C ATOM 361 C GLN A 26 1.755 2.006 7.006 1.00 0.00 C ATOM 362 O GLN A 26 0.918 2.590 7.691 1.00 0.00 O ATOM 363 CB GLN A 26 3.152 0.855 8.761 1.00 0.00 C ATOM 364 CG GLN A 26 4.545 0.284 9.038 1.00 0.00 C ATOM 365 CD GLN A 26 4.631 -0.285 10.456 1.00 0.00 C ATOM 366 OE1 GLN A 26 4.207 -1.394 10.735 1.00 0.00 O ATOM 367 NE2 GLN A 26 5.204 0.535 11.334 1.00 0.00 N ATOM 0 H GLN A 26 3.693 3.349 8.819 1.00 0.00 H new ATOM 0 HA GLN A 26 3.756 1.282 6.763 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.802 1.409 9.632 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.447 0.040 8.597 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.772 -0.498 8.314 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.294 1.065 8.909 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.538 1.451 11.034 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.310 0.247 12.307 1.00 0.00 H new ATOM 376 N VAL A 27 1.532 1.536 5.787 1.00 0.00 N ATOM 377 CA VAL A 27 0.233 1.684 5.154 1.00 0.00 C ATOM 378 C VAL A 27 -0.204 0.337 4.575 1.00 0.00 C ATOM 379 O VAL A 27 0.633 -0.493 4.226 1.00 0.00 O ATOM 380 CB VAL A 27 0.286 2.796 4.105 1.00 0.00 C ATOM 381 CG1 VAL A 27 0.799 4.102 4.715 1.00 0.00 C ATOM 382 CG2 VAL A 27 1.139 2.379 2.906 1.00 0.00 C ATOM 0 H VAL A 27 2.229 1.052 5.221 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.517 1.982 5.887 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.730 2.969 3.749 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.827 4.876 3.948 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.134 4.413 5.520 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.802 3.949 5.112 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.160 3.188 2.175 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.155 2.165 3.239 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.711 1.487 2.448 1.00 0.00 H new ATOM 392 N LYS A 28 -1.515 0.162 4.491 1.00 0.00 N ATOM 393 CA LYS A 28 -2.073 -1.070 3.961 1.00 0.00 C ATOM 394 C LYS A 28 -2.506 -0.846 2.511 1.00 0.00 C ATOM 395 O LYS A 28 -3.156 0.150 2.200 1.00 0.00 O ATOM 396 CB LYS A 28 -3.196 -1.583 4.866 1.00 0.00 C ATOM 397 CG LYS A 28 -2.654 -2.558 5.912 1.00 0.00 C ATOM 398 CD LYS A 28 -3.765 -3.469 6.439 1.00 0.00 C ATOM 399 CE LYS A 28 -3.301 -4.241 7.676 1.00 0.00 C ATOM 400 NZ LYS A 28 -4.339 -5.204 8.106 1.00 0.00 N ATOM 0 H LYS A 28 -2.207 0.853 4.781 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.319 -1.857 3.951 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.680 -0.742 5.363 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.957 -2.077 4.262 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.860 -3.163 5.474 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.212 -2.002 6.739 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.643 -2.872 6.687 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.066 -4.170 5.660 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.374 -4.771 7.455 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.084 -3.545 8.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.008 -5.719 8.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.214 -4.691 8.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.526 -5.879 7.337 1.00 0.00 H new ATOM 413 N VAL A 29 -2.127 -1.790 1.661 1.00 0.00 N ATOM 414 CA VAL A 29 -2.468 -1.708 0.252 1.00 0.00 C ATOM 415 C VAL A 29 -3.011 -3.060 -0.217 1.00 0.00 C ATOM 416 O VAL A 29 -2.630 -4.103 0.312 1.00 0.00 O ATOM 417 CB VAL A 29 -1.253 -1.240 -0.554 1.00 0.00 C ATOM 418 CG1 VAL A 29 -0.832 0.171 -0.140 1.00 0.00 C ATOM 419 CG2 VAL A 29 -0.091 -2.224 -0.413 1.00 0.00 C ATOM 0 H VAL A 29 -1.587 -2.615 1.922 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.253 -0.969 0.092 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.539 -1.209 -1.605 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.033 0.480 -0.727 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.656 0.863 -0.316 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.573 0.177 0.919 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.759 -1.869 -0.995 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.194 -2.302 0.636 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.397 -3.204 -0.780 1.00 0.00 H new ATOM 429 N ARG A 30 -3.893 -2.997 -1.203 1.00 0.00 N ATOM 430 CA ARG A 30 -4.493 -4.203 -1.748 1.00 0.00 C ATOM 431 C ARG A 30 -4.000 -4.442 -3.177 1.00 0.00 C ATOM 432 O ARG A 30 -3.681 -3.495 -3.894 1.00 0.00 O ATOM 433 CB ARG A 30 -6.020 -4.105 -1.754 1.00 0.00 C ATOM 434 CG ARG A 30 -6.493 -2.971 -2.666 1.00 0.00 C ATOM 435 CD ARG A 30 -7.992 -3.088 -2.953 1.00 0.00 C ATOM 436 NE ARG A 30 -8.686 -1.852 -2.527 1.00 0.00 N ATOM 437 CZ ARG A 30 -10.023 -1.751 -2.367 1.00 0.00 C ATOM 438 NH1 ARG A 30 -10.822 -2.814 -2.597 1.00 0.00 N ATOM 439 NH2 ARG A 30 -10.536 -0.597 -1.982 1.00 0.00 N ATOM 0 H ARG A 30 -4.207 -2.130 -1.639 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.196 -5.037 -1.112 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.447 -5.050 -2.091 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.381 -3.935 -0.740 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.283 -2.010 -2.197 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.936 -2.997 -3.603 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.155 -3.258 -4.017 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.406 -3.948 -2.426 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.119 -1.025 -2.343 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.417 -3.702 -2.894 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.831 -2.730 -2.474 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.924 0.201 -1.810 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.544 -0.503 -1.856 1.00 0.00 H new ATOM 452 N ILE A 31 -3.952 -5.714 -3.547 1.00 0.00 N ATOM 453 CA ILE A 31 -3.502 -6.090 -4.877 1.00 0.00 C ATOM 454 C ILE A 31 -4.539 -5.640 -5.907 1.00 0.00 C ATOM 455 O ILE A 31 -5.712 -5.998 -5.810 1.00 0.00 O ATOM 456 CB ILE A 31 -3.187 -7.586 -4.933 1.00 0.00 C ATOM 457 CG1 ILE A 31 -1.889 -7.902 -4.187 1.00 0.00 C ATOM 458 CG2 ILE A 31 -3.153 -8.085 -6.379 1.00 0.00 C ATOM 459 CD1 ILE A 31 -1.474 -9.359 -4.401 1.00 0.00 C ATOM 0 H ILE A 31 -4.217 -6.497 -2.949 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.569 -5.583 -5.122 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.988 -8.123 -4.425 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.096 -7.240 -4.534 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.022 -7.711 -3.122 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.927 -9.151 -6.391 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.123 -7.914 -6.846 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.384 -7.545 -6.932 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.549 -9.557 -3.860 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.259 -10.019 -4.031 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.319 -9.541 -5.464 1.00 0.00 H new ATOM 471 N LEU A 32 -4.071 -4.862 -6.871 1.00 0.00 N ATOM 472 CA LEU A 32 -4.943 -4.360 -7.919 1.00 0.00 C ATOM 473 C LEU A 32 -5.414 -5.528 -8.787 1.00 0.00 C ATOM 474 O LEU A 32 -6.586 -5.600 -9.154 1.00 0.00 O ATOM 475 CB LEU A 32 -4.249 -3.247 -8.708 1.00 0.00 C ATOM 476 CG LEU A 32 -4.293 -1.853 -8.082 1.00 0.00 C ATOM 477 CD1 LEU A 32 -2.884 -1.344 -7.773 1.00 0.00 C ATOM 478 CD2 LEU A 32 -5.072 -0.878 -8.968 1.00 0.00 C ATOM 0 H LEU A 32 -3.098 -4.566 -6.949 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.834 -3.904 -7.487 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.205 -3.527 -8.850 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.703 -3.193 -9.698 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.825 -1.923 -7.133 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.945 -0.351 -7.329 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.396 -2.024 -7.075 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.305 -1.294 -8.695 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.088 0.106 -8.499 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.590 -0.808 -9.943 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.094 -1.237 -9.093 1.00 0.00 H new ATOM 490 N GLU A 33 -4.477 -6.413 -9.092 1.00 0.00 N ATOM 491 CA GLU A 33 -4.782 -7.574 -9.910 1.00 0.00 C ATOM 492 C GLU A 33 -3.681 -8.628 -9.769 1.00 0.00 C ATOM 493 O GLU A 33 -2.621 -8.351 -9.210 1.00 0.00 O ATOM 494 CB GLU A 33 -4.976 -7.177 -11.375 1.00 0.00 C ATOM 495 CG GLU A 33 -6.316 -7.687 -11.908 1.00 0.00 C ATOM 496 CD GLU A 33 -6.180 -8.184 -13.348 1.00 0.00 C ATOM 497 OE1 GLU A 33 -5.813 -7.406 -14.241 1.00 0.00 O ATOM 498 OE2 GLU A 33 -6.471 -9.428 -13.525 1.00 0.00 O ATOM 0 H GLU A 33 -3.506 -6.349 -8.787 1.00 0.00 H new ATOM 0 HA GLU A 33 -5.719 -8.006 -9.557 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.932 -6.092 -11.470 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.163 -7.583 -11.976 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -6.680 -8.495 -11.274 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -7.057 -6.889 -11.864 1.00 0.00 H new ATOM 506 N GLY A 34 -3.970 -9.813 -10.285 1.00 0.00 N ATOM 507 CA GLY A 34 -3.018 -10.908 -10.224 1.00 0.00 C ATOM 508 C GLY A 34 -3.735 -12.251 -10.075 1.00 0.00 C ATOM 509 O GLY A 34 -4.367 -12.729 -11.016 1.00 0.00 O ATOM 0 H GLY A 34 -4.851 -10.039 -10.748 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.409 -10.915 -11.128 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.340 -10.759 -9.384 1.00 0.00 H new ATOM 513 N ARG A 35 -3.615 -12.822 -8.886 1.00 0.00 N ATOM 514 CA ARG A 35 -4.244 -14.101 -8.603 1.00 0.00 C ATOM 515 C ARG A 35 -5.316 -13.937 -7.523 1.00 0.00 C ATOM 516 O ARG A 35 -6.319 -14.649 -7.527 1.00 0.00 O ATOM 517 CB ARG A 35 -3.214 -15.131 -8.136 1.00 0.00 C ATOM 518 CG ARG A 35 -3.185 -16.341 -9.071 1.00 0.00 C ATOM 519 CD ARG A 35 -2.427 -16.019 -10.360 1.00 0.00 C ATOM 520 NE ARG A 35 -3.382 -15.814 -11.472 1.00 0.00 N ATOM 521 CZ ARG A 35 -3.946 -16.815 -12.179 1.00 0.00 C ATOM 522 NH1 ARG A 35 -3.655 -18.103 -11.898 1.00 0.00 N ATOM 523 NH2 ARG A 35 -4.787 -16.518 -13.152 1.00 0.00 N ATOM 0 H ARG A 35 -3.091 -12.423 -8.107 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.703 -14.456 -9.526 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.226 -14.672 -8.099 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.452 -15.455 -7.123 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.711 -17.183 -8.567 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.204 -16.645 -9.310 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.821 -15.124 -10.221 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.743 -16.833 -10.602 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.629 -14.856 -11.719 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.004 -18.326 -11.145 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.087 -18.853 -12.438 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.002 -15.543 -13.360 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.222 -17.264 -13.696 1.00 0.00 H new ATOM 536 N ASP A 36 -5.068 -12.994 -6.625 1.00 0.00 N ATOM 537 CA ASP A 36 -5.999 -12.728 -5.543 1.00 0.00 C ATOM 538 C ASP A 36 -6.790 -11.457 -5.857 1.00 0.00 C ATOM 539 O ASP A 36 -7.950 -11.333 -5.469 1.00 0.00 O ATOM 540 CB ASP A 36 -5.260 -12.509 -4.222 1.00 0.00 C ATOM 541 CG ASP A 36 -4.588 -13.756 -3.642 1.00 0.00 C ATOM 542 OD1 ASP A 36 -5.189 -14.840 -3.591 1.00 0.00 O ATOM 543 OD2 ASP A 36 -3.381 -13.581 -3.224 1.00 0.00 O ATOM 0 H ASP A 36 -4.235 -12.405 -6.625 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.660 -13.589 -5.449 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.501 -11.741 -4.371 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.966 -12.121 -3.488 1.00 0.00 H new ATOM 549 N LYS A 37 -6.131 -10.547 -6.559 1.00 0.00 N ATOM 550 CA LYS A 37 -6.759 -9.290 -6.930 1.00 0.00 C ATOM 551 C LYS A 37 -7.617 -8.789 -5.767 1.00 0.00 C ATOM 552 O LYS A 37 -8.802 -9.106 -5.684 1.00 0.00 O ATOM 553 CB LYS A 37 -7.531 -9.444 -8.242 1.00 0.00 C ATOM 554 CG LYS A 37 -8.431 -8.232 -8.495 1.00 0.00 C ATOM 555 CD LYS A 37 -9.471 -8.537 -9.574 1.00 0.00 C ATOM 556 CE LYS A 37 -10.562 -7.464 -9.604 1.00 0.00 C ATOM 557 NZ LYS A 37 -11.404 -7.614 -10.812 1.00 0.00 N ATOM 0 H LYS A 37 -5.169 -10.655 -6.881 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.003 -8.528 -7.119 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.830 -9.560 -9.069 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.136 -10.350 -8.208 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.934 -7.949 -7.570 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.823 -7.381 -8.801 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.984 -8.593 -10.548 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.920 -9.512 -9.386 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.181 -7.541 -8.710 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.107 -6.474 -9.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.139 -6.878 -10.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.812 -7.517 -11.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.853 -8.552 -10.808 1.00 0.00 H new ATOM 570 N GLY A 38 -6.984 -8.016 -4.897 1.00 0.00 N ATOM 571 CA GLY A 38 -7.674 -7.468 -3.742 1.00 0.00 C ATOM 572 C GLY A 38 -6.941 -7.824 -2.447 1.00 0.00 C ATOM 573 O GLY A 38 -7.262 -7.294 -1.383 1.00 0.00 O ATOM 0 H GLY A 38 -6.000 -7.756 -4.969 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -7.747 -6.385 -3.837 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -8.693 -7.854 -3.705 1.00 0.00 H new ATOM 577 N ARG A 39 -5.973 -8.718 -2.579 1.00 0.00 N ATOM 578 CA ARG A 39 -5.192 -9.150 -1.431 1.00 0.00 C ATOM 579 C ARG A 39 -4.663 -7.939 -0.663 1.00 0.00 C ATOM 580 O ARG A 39 -3.796 -7.217 -1.154 1.00 0.00 O ATOM 581 CB ARG A 39 -4.015 -10.026 -1.864 1.00 0.00 C ATOM 582 CG ARG A 39 -3.292 -10.611 -0.651 1.00 0.00 C ATOM 583 CD ARG A 39 -3.751 -12.045 -0.378 1.00 0.00 C ATOM 584 NE ARG A 39 -3.638 -12.347 1.067 1.00 0.00 N ATOM 585 CZ ARG A 39 -2.467 -12.479 1.723 1.00 0.00 C ATOM 586 NH1 ARG A 39 -1.294 -12.337 1.068 1.00 0.00 N ATOM 587 NH2 ARG A 39 -2.483 -12.749 3.015 1.00 0.00 N ATOM 0 H ARG A 39 -5.711 -9.155 -3.462 1.00 0.00 H new ATOM 0 HA ARG A 39 -5.847 -9.735 -0.785 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.374 -10.833 -2.502 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.317 -9.436 -2.458 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.216 -10.596 -0.823 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.484 -9.991 0.225 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.783 -12.174 -0.705 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.145 -12.745 -0.953 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.500 -12.462 1.600 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.289 -12.128 0.070 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.413 -12.438 1.572 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.372 -12.855 3.503 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.606 -12.852 3.525 1.00 0.00 H new ATOM 600 N VAL A 40 -5.205 -7.753 0.532 1.00 0.00 N ATOM 601 CA VAL A 40 -4.798 -6.640 1.374 1.00 0.00 C ATOM 602 C VAL A 40 -3.516 -7.015 2.122 1.00 0.00 C ATOM 603 O VAL A 40 -3.375 -8.143 2.591 1.00 0.00 O ATOM 604 CB VAL A 40 -5.943 -6.245 2.309 1.00 0.00 C ATOM 605 CG1 VAL A 40 -7.152 -5.748 1.515 1.00 0.00 C ATOM 606 CG2 VAL A 40 -6.328 -7.408 3.225 1.00 0.00 C ATOM 0 H VAL A 40 -5.922 -8.354 0.937 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.575 -5.762 0.767 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.595 -5.425 2.937 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -7.952 -5.474 2.203 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -6.867 -4.877 0.925 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.501 -6.538 0.850 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.144 -7.101 3.879 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -6.647 -8.257 2.621 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.467 -7.696 3.829 1.00 0.00 H new ATOM 616 N ILE A 41 -2.616 -6.047 2.210 1.00 0.00 N ATOM 617 CA ILE A 41 -1.351 -6.262 2.894 1.00 0.00 C ATOM 618 C ILE A 41 -0.929 -4.968 3.593 1.00 0.00 C ATOM 619 O ILE A 41 -1.569 -3.930 3.426 1.00 0.00 O ATOM 620 CB ILE A 41 -0.303 -6.806 1.922 1.00 0.00 C ATOM 621 CG1 ILE A 41 -0.067 -5.830 0.766 1.00 0.00 C ATOM 622 CG2 ILE A 41 -0.688 -8.200 1.424 1.00 0.00 C ATOM 623 CD1 ILE A 41 1.280 -6.094 0.092 1.00 0.00 C ATOM 0 H ILE A 41 -2.737 -5.112 1.820 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.460 -7.022 3.668 1.00 0.00 H new ATOM 0 HB ILE A 41 0.641 -6.905 2.458 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.869 -5.927 0.034 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.097 -4.806 1.138 1.00 0.00 H new ATOM 0 HG21 ILE A 41 0.074 -8.563 0.734 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -0.765 -8.881 2.272 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.648 -8.151 0.910 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.423 -5.387 -0.725 1.00 0.00 H new ATOM 0 HD12 ILE A 41 2.081 -5.973 0.821 1.00 0.00 H new ATOM 0 HD13 ILE A 41 1.297 -7.111 -0.300 1.00 0.00 H new ATOM 635 N ARG A 42 0.144 -5.072 4.362 1.00 0.00 N ATOM 636 CA ARG A 42 0.660 -3.923 5.087 1.00 0.00 C ATOM 637 C ARG A 42 2.115 -3.658 4.697 1.00 0.00 C ATOM 638 O ARG A 42 3.023 -4.339 5.170 1.00 0.00 O ATOM 639 CB ARG A 42 0.577 -4.144 6.599 1.00 0.00 C ATOM 640 CG ARG A 42 1.181 -2.962 7.360 1.00 0.00 C ATOM 641 CD ARG A 42 2.147 -3.445 8.444 1.00 0.00 C ATOM 642 NE ARG A 42 1.844 -2.771 9.727 1.00 0.00 N ATOM 643 CZ ARG A 42 2.139 -3.284 10.940 1.00 0.00 C ATOM 644 NH1 ARG A 42 2.748 -4.484 11.046 1.00 0.00 N ATOM 645 NH2 ARG A 42 1.823 -2.596 12.020 1.00 0.00 N ATOM 0 H ARG A 42 0.671 -5.935 4.499 1.00 0.00 H new ATOM 0 HA ARG A 42 0.047 -3.061 4.822 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.464 -4.277 6.894 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.104 -5.060 6.866 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.707 -2.307 6.665 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.385 -2.372 7.814 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.064 -4.525 8.562 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.175 -3.235 8.147 1.00 0.00 H new ATOM 0 HE ARG A 42 1.383 -1.862 9.692 1.00 0.00 H new ATOM 0 HH11 ARG A 42 2.989 -5.010 10.206 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.968 -4.865 11.966 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.363 -1.690 11.931 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.039 -2.970 12.944 1.00 0.00 H new ATOM 658 N ARG A 43 2.292 -2.665 3.836 1.00 0.00 N ATOM 659 CA ARG A 43 3.621 -2.301 3.377 1.00 0.00 C ATOM 660 C ARG A 43 4.135 -1.084 4.149 1.00 0.00 C ATOM 661 O ARG A 43 3.377 -0.156 4.425 1.00 0.00 O ATOM 662 CB ARG A 43 3.619 -1.984 1.880 1.00 0.00 C ATOM 663 CG ARG A 43 4.517 -2.955 1.112 1.00 0.00 C ATOM 664 CD ARG A 43 5.448 -2.203 0.158 1.00 0.00 C ATOM 665 NE ARG A 43 6.302 -3.162 -0.576 1.00 0.00 N ATOM 666 CZ ARG A 43 7.299 -3.875 -0.010 1.00 0.00 C ATOM 667 NH1 ARG A 43 7.574 -3.743 1.305 1.00 0.00 N ATOM 668 NH2 ARG A 43 7.999 -4.704 -0.762 1.00 0.00 N ATOM 0 H ARG A 43 1.537 -2.102 3.445 1.00 0.00 H new ATOM 0 HA ARG A 43 4.278 -3.152 3.556 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.601 -2.042 1.494 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.963 -0.962 1.721 1.00 0.00 H new ATOM 0 HG2 ARG A 43 5.108 -3.543 1.815 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.902 -3.656 0.548 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.861 -1.613 -0.546 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.070 -1.505 0.718 1.00 0.00 H new ATOM 0 HE ARG A 43 6.127 -3.293 -1.572 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.027 -3.101 1.879 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.329 -4.285 1.725 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.783 -4.798 -1.754 1.00 0.00 H new ATOM 0 HH22 ARG A 43 8.756 -5.250 -0.351 1.00 0.00 H new ATOM 681 N ASN A 44 5.419 -1.128 4.474 1.00 0.00 N ATOM 682 CA ASN A 44 6.043 -0.041 5.208 1.00 0.00 C ATOM 683 C ASN A 44 6.937 0.761 4.261 1.00 0.00 C ATOM 684 O ASN A 44 7.948 0.253 3.779 1.00 0.00 O ATOM 685 CB ASN A 44 6.915 -0.574 6.346 1.00 0.00 C ATOM 686 CG ASN A 44 7.924 -1.602 5.828 1.00 0.00 C ATOM 687 OD1 ASN A 44 9.018 -1.275 5.400 1.00 0.00 O ATOM 688 ND2 ASN A 44 7.495 -2.860 5.890 1.00 0.00 N ATOM 0 H ASN A 44 6.044 -1.900 4.242 1.00 0.00 H new ATOM 0 HA ASN A 44 5.252 0.584 5.623 1.00 0.00 H new ATOM 0 HB2 ASN A 44 7.444 0.252 6.822 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.285 -1.030 7.109 1.00 0.00 H new ATOM 0 HD21 ASN A 44 8.094 -3.620 5.568 1.00 0.00 H new ATOM 0 HD22 ASN A 44 6.567 -3.065 6.260 1.00 0.00 H new ATOM 695 N VAL A 45 6.534 2.000 4.024 1.00 0.00 N ATOM 696 CA VAL A 45 7.287 2.877 3.143 1.00 0.00 C ATOM 697 C VAL A 45 7.741 4.110 3.925 1.00 0.00 C ATOM 698 O VAL A 45 7.442 4.242 5.111 1.00 0.00 O ATOM 699 CB VAL A 45 6.449 3.225 1.911 1.00 0.00 C ATOM 700 CG1 VAL A 45 6.241 1.997 1.024 1.00 0.00 C ATOM 701 CG2 VAL A 45 5.109 3.843 2.316 1.00 0.00 C ATOM 0 H VAL A 45 5.695 2.418 4.427 1.00 0.00 H new ATOM 0 HA VAL A 45 8.183 2.375 2.779 1.00 0.00 H new ATOM 0 HB VAL A 45 6.998 3.967 1.331 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.642 2.272 0.156 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.208 1.619 0.693 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.724 1.222 1.590 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.533 4.081 1.422 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.552 3.134 2.929 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.286 4.755 2.887 1.00 0.00 H new ATOM 711 N ARG A 46 8.456 4.982 3.231 1.00 0.00 N ATOM 712 CA ARG A 46 8.955 6.200 3.846 1.00 0.00 C ATOM 713 C ARG A 46 8.136 7.405 3.377 1.00 0.00 C ATOM 714 O ARG A 46 7.823 7.525 2.193 1.00 0.00 O ATOM 715 CB ARG A 46 10.428 6.428 3.500 1.00 0.00 C ATOM 716 CG ARG A 46 11.250 5.161 3.743 1.00 0.00 C ATOM 717 CD ARG A 46 12.623 5.262 3.074 1.00 0.00 C ATOM 718 NE ARG A 46 12.834 4.105 2.174 1.00 0.00 N ATOM 719 CZ ARG A 46 13.893 3.972 1.349 1.00 0.00 C ATOM 720 NH1 ARG A 46 14.850 4.924 1.303 1.00 0.00 N ATOM 721 NH2 ARG A 46 13.980 2.896 0.589 1.00 0.00 N ATOM 0 H ARG A 46 8.702 4.869 2.248 1.00 0.00 H new ATOM 0 HA ARG A 46 8.860 6.089 4.926 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.518 6.730 2.456 1.00 0.00 H new ATOM 0 HB3 ARG A 46 10.825 7.245 4.103 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.374 5.004 4.814 1.00 0.00 H new ATOM 0 HG3 ARG A 46 10.714 4.295 3.354 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.694 6.191 2.508 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.405 5.291 3.833 1.00 0.00 H new ATOM 0 HE ARG A 46 12.135 3.362 2.178 1.00 0.00 H new ATOM 0 HH11 ARG A 46 14.775 5.751 1.895 1.00 0.00 H new ATOM 0 HH12 ARG A 46 15.647 4.816 0.676 1.00 0.00 H new ATOM 0 HH21 ARG A 46 13.253 2.182 0.631 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.774 2.779 -0.041 1.00 0.00 H new ATOM 734 N GLY A 47 7.813 8.267 4.330 1.00 0.00 N ATOM 735 CA GLY A 47 7.037 9.458 4.030 1.00 0.00 C ATOM 736 C GLY A 47 5.538 9.155 4.051 1.00 0.00 C ATOM 737 O GLY A 47 5.136 7.994 4.106 1.00 0.00 O ATOM 0 H GLY A 47 8.075 8.164 5.310 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.264 10.237 4.757 1.00 0.00 H new ATOM 0 HA3 GLY A 47 7.320 9.844 3.051 1.00 0.00 H new ATOM 741 N PRO A 48 4.730 10.248 4.005 1.00 0.00 N ATOM 742 CA PRO A 48 3.284 10.111 4.017 1.00 0.00 C ATOM 743 C PRO A 48 2.766 9.628 2.660 1.00 0.00 C ATOM 744 O PRO A 48 3.530 9.525 1.702 1.00 0.00 O ATOM 745 CB PRO A 48 2.760 11.486 4.397 1.00 0.00 C ATOM 746 CG PRO A 48 3.901 12.454 4.129 1.00 0.00 C ATOM 747 CD PRO A 48 5.170 11.638 3.939 1.00 0.00 C ATOM 0 HA PRO A 48 2.940 9.359 4.727 1.00 0.00 H new ATOM 0 HB2 PRO A 48 1.881 11.746 3.808 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.461 11.515 5.445 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.694 13.051 3.241 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.015 13.149 4.961 1.00 0.00 H new ATOM 0 HD2 PRO A 48 5.643 11.859 2.982 1.00 0.00 H new ATOM 0 HD3 PRO A 48 5.903 11.859 4.715 1.00 0.00 H new ATOM 755 N VAL A 49 1.472 9.346 2.622 1.00 0.00 N ATOM 756 CA VAL A 49 0.844 8.876 1.399 1.00 0.00 C ATOM 757 C VAL A 49 -0.605 9.365 1.355 1.00 0.00 C ATOM 758 O VAL A 49 -0.994 10.235 2.132 1.00 0.00 O ATOM 759 CB VAL A 49 0.966 7.355 1.298 1.00 0.00 C ATOM 760 CG1 VAL A 49 -0.226 6.664 1.966 1.00 0.00 C ATOM 761 CG2 VAL A 49 1.111 6.912 -0.159 1.00 0.00 C ATOM 0 H VAL A 49 0.841 9.434 3.419 1.00 0.00 H new ATOM 0 HA VAL A 49 1.352 9.287 0.527 1.00 0.00 H new ATOM 0 HB VAL A 49 1.869 7.055 1.830 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -0.115 5.583 1.880 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.265 6.942 3.019 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -1.148 6.974 1.475 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.196 5.826 -0.202 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.236 7.230 -0.725 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.005 7.363 -0.589 1.00 0.00 H new ATOM 771 N ARG A 50 -1.364 8.783 0.439 1.00 0.00 N ATOM 772 CA ARG A 50 -2.762 9.148 0.284 1.00 0.00 C ATOM 773 C ARG A 50 -3.532 8.019 -0.406 1.00 0.00 C ATOM 774 O ARG A 50 -3.015 7.379 -1.320 1.00 0.00 O ATOM 775 CB ARG A 50 -2.910 10.431 -0.537 1.00 0.00 C ATOM 776 CG ARG A 50 -4.382 10.806 -0.709 1.00 0.00 C ATOM 777 CD ARG A 50 -4.665 12.195 -0.135 1.00 0.00 C ATOM 778 NE ARG A 50 -4.946 13.148 -1.231 1.00 0.00 N ATOM 779 CZ ARG A 50 -6.113 13.201 -1.909 1.00 0.00 C ATOM 780 NH1 ARG A 50 -7.120 12.353 -1.606 1.00 0.00 N ATOM 781 NH2 ARG A 50 -6.255 14.093 -2.871 1.00 0.00 N ATOM 0 H ARG A 50 -1.038 8.061 -0.204 1.00 0.00 H new ATOM 0 HA ARG A 50 -3.172 9.318 1.280 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -2.379 11.245 -0.044 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -2.449 10.296 -1.515 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -4.645 10.785 -1.767 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -5.010 10.068 -0.210 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -5.515 12.150 0.546 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -3.809 12.539 0.446 1.00 0.00 H new ATOM 0 HE ARG A 50 -4.212 13.807 -1.491 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.002 11.667 -0.861 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.998 12.399 -2.122 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -5.490 14.730 -3.093 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.130 14.146 -3.392 1.00 0.00 H new ATOM 794 N VAL A 51 -4.755 7.810 0.059 1.00 0.00 N ATOM 795 CA VAL A 51 -5.601 6.771 -0.501 1.00 0.00 C ATOM 796 C VAL A 51 -5.631 6.909 -2.025 1.00 0.00 C ATOM 797 O VAL A 51 -6.087 7.922 -2.550 1.00 0.00 O ATOM 798 CB VAL A 51 -6.992 6.830 0.131 1.00 0.00 C ATOM 799 CG1 VAL A 51 -7.982 5.950 -0.635 1.00 0.00 C ATOM 800 CG2 VAL A 51 -6.940 6.436 1.609 1.00 0.00 C ATOM 0 H VAL A 51 -5.180 8.343 0.818 1.00 0.00 H new ATOM 0 HA VAL A 51 -5.196 5.785 -0.271 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.343 7.860 0.070 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -8.963 6.011 -0.164 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -8.053 6.295 -1.667 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -7.636 4.916 -0.621 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -7.942 6.486 2.034 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.557 5.420 1.701 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.283 7.121 2.145 1.00 0.00 H new ATOM 810 N GLY A 52 -5.138 5.875 -2.691 1.00 0.00 N ATOM 811 CA GLY A 52 -5.103 5.869 -4.143 1.00 0.00 C ATOM 812 C GLY A 52 -3.716 5.473 -4.656 1.00 0.00 C ATOM 813 O GLY A 52 -3.597 4.814 -5.687 1.00 0.00 O ATOM 0 H GLY A 52 -4.760 5.036 -2.252 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.849 5.172 -4.526 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -5.366 6.857 -4.521 1.00 0.00 H new ATOM 817 N ASP A 53 -2.704 5.894 -3.912 1.00 0.00 N ATOM 818 CA ASP A 53 -1.330 5.591 -4.279 1.00 0.00 C ATOM 819 C ASP A 53 -1.247 4.150 -4.784 1.00 0.00 C ATOM 820 O ASP A 53 -2.027 3.296 -4.367 1.00 0.00 O ATOM 821 CB ASP A 53 -0.397 5.725 -3.074 1.00 0.00 C ATOM 822 CG ASP A 53 1.034 6.148 -3.408 1.00 0.00 C ATOM 823 OD1 ASP A 53 1.504 7.211 -2.974 1.00 0.00 O ATOM 824 OD2 ASP A 53 1.686 5.325 -4.158 1.00 0.00 O ATOM 0 H ASP A 53 -2.807 6.442 -3.058 1.00 0.00 H new ATOM 0 HA ASP A 53 -1.024 6.295 -5.053 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -0.823 6.452 -2.383 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -0.365 4.769 -2.551 1.00 0.00 H new ATOM 830 N ILE A 54 -0.294 3.924 -5.676 1.00 0.00 N ATOM 831 CA ILE A 54 -0.098 2.600 -6.243 1.00 0.00 C ATOM 832 C ILE A 54 1.395 2.265 -6.244 1.00 0.00 C ATOM 833 O ILE A 54 2.233 3.150 -6.414 1.00 0.00 O ATOM 834 CB ILE A 54 -0.750 2.507 -7.624 1.00 0.00 C ATOM 835 CG1 ILE A 54 -2.276 2.513 -7.512 1.00 0.00 C ATOM 836 CG2 ILE A 54 -0.236 1.288 -8.392 1.00 0.00 C ATOM 837 CD1 ILE A 54 -2.897 3.470 -8.531 1.00 0.00 C ATOM 0 H ILE A 54 0.351 4.635 -6.020 1.00 0.00 H new ATOM 0 HA ILE A 54 -0.593 1.847 -5.630 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.466 3.391 -8.196 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -2.660 1.506 -7.673 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -2.569 2.809 -6.505 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.715 1.245 -9.370 1.00 0.00 H new ATOM 0 HG22 ILE A 54 0.844 1.367 -8.520 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -0.469 0.381 -7.834 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.982 3.455 -8.430 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -2.530 4.481 -8.352 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.622 3.157 -9.538 1.00 0.00 H new ATOM 849 N LEU A 55 1.683 0.987 -6.051 1.00 0.00 N ATOM 850 CA LEU A 55 3.060 0.525 -6.028 1.00 0.00 C ATOM 851 C LEU A 55 3.097 -0.972 -6.340 1.00 0.00 C ATOM 852 O LEU A 55 2.197 -1.715 -5.948 1.00 0.00 O ATOM 853 CB LEU A 55 3.726 0.892 -4.700 1.00 0.00 C ATOM 854 CG LEU A 55 5.128 0.324 -4.472 1.00 0.00 C ATOM 855 CD1 LEU A 55 6.159 1.445 -4.336 1.00 0.00 C ATOM 856 CD2 LEU A 55 5.148 -0.622 -3.270 1.00 0.00 C ATOM 0 H LEU A 55 0.986 0.256 -5.909 1.00 0.00 H new ATOM 0 HA LEU A 55 3.643 1.027 -6.801 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.781 1.979 -4.632 1.00 0.00 H new ATOM 0 HB3 LEU A 55 3.082 0.554 -3.888 1.00 0.00 H new ATOM 0 HG LEU A 55 5.405 -0.263 -5.348 1.00 0.00 H new ATOM 0 HD11 LEU A 55 7.147 1.013 -4.175 1.00 0.00 H new ATOM 0 HD12 LEU A 55 6.169 2.043 -5.247 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.897 2.079 -3.489 1.00 0.00 H new ATOM 0 HD21 LEU A 55 6.156 -1.012 -3.130 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.841 -0.080 -2.375 1.00 0.00 H new ATOM 0 HD23 LEU A 55 4.461 -1.449 -3.447 1.00 0.00 H new ATOM 868 N ILE A 56 4.146 -1.372 -7.044 1.00 0.00 N ATOM 869 CA ILE A 56 4.311 -2.768 -7.414 1.00 0.00 C ATOM 870 C ILE A 56 5.423 -3.387 -6.564 1.00 0.00 C ATOM 871 O ILE A 56 6.324 -2.687 -6.107 1.00 0.00 O ATOM 872 CB ILE A 56 4.544 -2.898 -8.921 1.00 0.00 C ATOM 873 CG1 ILE A 56 3.534 -2.059 -9.706 1.00 0.00 C ATOM 874 CG2 ILE A 56 4.529 -4.366 -9.352 1.00 0.00 C ATOM 875 CD1 ILE A 56 3.257 -2.677 -11.079 1.00 0.00 C ATOM 0 H ILE A 56 4.890 -0.754 -7.368 1.00 0.00 H new ATOM 0 HA ILE A 56 3.400 -3.329 -7.206 1.00 0.00 H new ATOM 0 HB ILE A 56 5.535 -2.505 -9.150 1.00 0.00 H new ATOM 0 HG12 ILE A 56 2.604 -1.983 -9.143 1.00 0.00 H new ATOM 0 HG13 ILE A 56 3.916 -1.046 -9.830 1.00 0.00 H new ATOM 0 HG21 ILE A 56 4.697 -4.431 -10.427 1.00 0.00 H new ATOM 0 HG22 ILE A 56 5.317 -4.907 -8.828 1.00 0.00 H new ATOM 0 HG23 ILE A 56 3.562 -4.807 -9.108 1.00 0.00 H new ATOM 0 HD11 ILE A 56 2.536 -2.061 -11.616 1.00 0.00 H new ATOM 0 HD12 ILE A 56 4.185 -2.729 -11.648 1.00 0.00 H new ATOM 0 HD13 ILE A 56 2.853 -3.681 -10.951 1.00 0.00 H new