USER MOD reduce.3.24.130724 H: found=0, std=0, add=516, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 517 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 16 SER OG : rot 41:sc= 1.15 USER MOD Single : A 22 SER OG : rot 141:sc= -2.48! USER MOD Single : A 24 HIS : no HD1:sc= -1.13 K(o=-1.1,f=-0.51) USER MOD Single : A 28 GLN : amide:sc= -5.42! C(o=-5.4!,f=-3.8!) USER MOD Single : A 31 SER OG : rot 176:sc= -0.901 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -3.72! K(o=-3.7!,f=-0.31) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.03 USER MOD Single : A 46 MET CE :methyl 155:sc= -0.116 (180deg=-0.569) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS : no HD1:sc= -2.58! X(o=-2.6!,f=-2.4) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 77 N ILE A 13 -8.553 -3.830 -3.990 1.00 0.00 N ATOM 78 CA ILE A 13 -9.182 -2.592 -4.429 1.00 0.00 C ATOM 79 C ILE A 13 -10.553 -2.414 -3.778 1.00 0.00 C ATOM 80 O ILE A 13 -11.358 -3.344 -3.743 1.00 0.00 O ATOM 81 CB ILE A 13 -9.342 -2.557 -5.963 1.00 0.00 C ATOM 82 CG1 ILE A 13 -7.985 -2.761 -6.641 1.00 0.00 C ATOM 83 CG2 ILE A 13 -9.967 -1.243 -6.408 1.00 0.00 C ATOM 84 CD1 ILE A 13 -6.962 -1.708 -6.275 1.00 0.00 C ATOM 0 HA ILE A 13 -8.528 -1.775 -4.122 1.00 0.00 H new ATOM 0 HB ILE A 13 -10.007 -3.368 -6.260 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.597 -3.743 -6.370 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -8.124 -2.760 -7.722 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -10.071 -1.239 -7.493 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.949 -1.133 -5.949 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.329 -0.414 -6.101 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.025 -1.916 -6.792 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -7.329 -0.725 -6.571 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.794 -1.723 -5.198 1.00 0.00 H new ATOM 96 N GLY A 14 -10.807 -1.214 -3.265 1.00 0.00 N ATOM 97 CA GLY A 14 -12.079 -0.935 -2.623 1.00 0.00 C ATOM 98 C GLY A 14 -11.927 -0.595 -1.153 1.00 0.00 C ATOM 99 O GLY A 14 -12.761 0.108 -0.581 1.00 0.00 O ATOM 0 H GLY A 14 -10.155 -0.430 -3.282 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -12.567 -0.106 -3.136 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -12.732 -1.802 -2.726 1.00 0.00 H new ATOM 103 N LEU A 15 -10.859 -1.093 -0.539 1.00 0.00 N ATOM 104 CA LEU A 15 -10.598 -0.839 0.873 1.00 0.00 C ATOM 105 C LEU A 15 -9.598 0.300 1.053 1.00 0.00 C ATOM 106 O LEU A 15 -8.934 0.714 0.103 1.00 0.00 O ATOM 107 CB LEU A 15 -10.087 -2.110 1.559 1.00 0.00 C ATOM 108 CG LEU A 15 -8.963 -2.848 0.826 1.00 0.00 C ATOM 109 CD1 LEU A 15 -7.753 -1.946 0.646 1.00 0.00 C ATOM 110 CD2 LEU A 15 -8.579 -4.112 1.578 1.00 0.00 C ATOM 0 H LEU A 15 -10.159 -1.676 -0.998 1.00 0.00 H new ATOM 0 HA LEU A 15 -11.537 -0.540 1.340 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -9.735 -1.847 2.557 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -10.925 -2.795 1.687 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.327 -3.130 -0.162 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.967 -2.491 0.123 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.036 -1.070 0.063 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.387 -1.629 1.623 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.779 -4.624 1.044 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -8.237 -3.850 2.579 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.445 -4.769 1.651 1.00 0.00 H new ATOM 122 N SER A 16 -9.502 0.809 2.278 1.00 0.00 N ATOM 123 CA SER A 16 -8.591 1.907 2.585 1.00 0.00 C ATOM 124 C SER A 16 -7.270 1.385 3.145 1.00 0.00 C ATOM 125 O SER A 16 -7.199 0.266 3.654 1.00 0.00 O ATOM 126 CB SER A 16 -9.237 2.868 3.585 1.00 0.00 C ATOM 127 OG SER A 16 -8.364 3.941 3.898 1.00 0.00 O ATOM 0 H SER A 16 -10.045 0.478 3.075 1.00 0.00 H new ATOM 0 HA SER A 16 -8.383 2.441 1.658 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.166 3.260 3.170 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.497 2.329 4.496 1.00 0.00 H new ATOM 0 HG SER A 16 -7.908 4.240 3.084 1.00 0.00 H new ATOM 133 N VAL A 17 -6.226 2.204 3.046 1.00 0.00 N ATOM 134 CA VAL A 17 -4.908 1.828 3.539 1.00 0.00 C ATOM 135 C VAL A 17 -4.287 2.964 4.349 1.00 0.00 C ATOM 136 O VAL A 17 -4.295 4.119 3.924 1.00 0.00 O ATOM 137 CB VAL A 17 -3.966 1.447 2.380 1.00 0.00 C ATOM 138 CG1 VAL A 17 -3.826 2.603 1.398 1.00 0.00 C ATOM 139 CG2 VAL A 17 -2.603 1.016 2.909 1.00 0.00 C ATOM 0 H VAL A 17 -6.270 3.133 2.628 1.00 0.00 H new ATOM 0 HA VAL A 17 -5.038 0.959 4.184 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.404 0.602 1.849 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.157 2.313 0.588 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.805 2.853 0.989 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.416 3.471 1.914 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.955 0.752 2.073 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.155 1.836 3.470 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.723 0.152 3.562 1.00 0.00 H new ATOM 149 N ARG A 18 -3.753 2.627 5.519 1.00 0.00 N ATOM 150 CA ARG A 18 -3.132 3.618 6.389 1.00 0.00 C ATOM 151 C ARG A 18 -1.627 3.396 6.484 1.00 0.00 C ATOM 152 O ARG A 18 -1.166 2.271 6.678 1.00 0.00 O ATOM 153 CB ARG A 18 -3.754 3.562 7.785 1.00 0.00 C ATOM 154 CG ARG A 18 -5.247 3.846 7.799 1.00 0.00 C ATOM 155 CD ARG A 18 -5.813 3.779 9.209 1.00 0.00 C ATOM 156 NE ARG A 18 -7.247 4.056 9.238 1.00 0.00 N ATOM 157 CZ ARG A 18 -7.979 4.062 10.351 1.00 0.00 C ATOM 158 NH1 ARG A 18 -7.414 3.809 11.526 1.00 0.00 N ATOM 159 NH2 ARG A 18 -9.276 4.324 10.289 1.00 0.00 N ATOM 0 H ARG A 18 -3.738 1.675 5.886 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.309 4.603 5.957 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.577 2.575 8.213 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.250 4.284 8.427 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.435 4.833 7.377 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.762 3.125 7.164 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.626 2.790 9.628 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.292 4.497 9.843 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.715 4.257 8.354 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.415 3.609 11.579 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.979 3.815 12.375 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.714 4.521 9.389 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.837 4.329 11.141 1.00 0.00 H new ATOM 173 N ILE A 19 -0.864 4.476 6.346 1.00 0.00 N ATOM 174 CA ILE A 19 0.590 4.398 6.416 1.00 0.00 C ATOM 175 C ILE A 19 1.081 4.661 7.837 1.00 0.00 C ATOM 176 O ILE A 19 0.703 5.652 8.461 1.00 0.00 O ATOM 177 CB ILE A 19 1.253 5.408 5.457 1.00 0.00 C ATOM 178 CG1 ILE A 19 0.744 5.201 4.029 1.00 0.00 C ATOM 179 CG2 ILE A 19 2.769 5.275 5.506 1.00 0.00 C ATOM 180 CD1 ILE A 19 1.040 3.815 3.476 1.00 0.00 C ATOM 0 H ILE A 19 -1.229 5.415 6.185 1.00 0.00 H new ATOM 0 HA ILE A 19 0.872 3.389 6.116 1.00 0.00 H new ATOM 0 HB ILE A 19 0.985 6.415 5.778 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.333 5.370 4.007 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.198 5.948 3.378 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.220 5.995 4.823 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.119 5.468 6.520 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.055 4.266 5.210 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.652 3.738 2.460 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.117 3.650 3.466 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.563 3.063 4.105 1.00 0.00 H new ATOM 192 N ALA A 20 1.927 3.769 8.343 1.00 0.00 N ATOM 193 CA ALA A 20 2.469 3.908 9.689 1.00 0.00 C ATOM 194 C ALA A 20 3.921 4.366 9.651 1.00 0.00 C ATOM 195 O ALA A 20 4.381 5.086 10.538 1.00 0.00 O ATOM 196 CB ALA A 20 2.343 2.595 10.449 1.00 0.00 C ATOM 0 H ALA A 20 2.252 2.943 7.841 1.00 0.00 H new ATOM 0 HA ALA A 20 1.890 4.671 10.210 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.752 2.715 11.452 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.292 2.313 10.517 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.894 1.816 9.923 1.00 0.00 H new ATOM 202 N ARG A 21 4.631 3.947 8.615 1.00 0.00 N ATOM 203 CA ARG A 21 6.029 4.309 8.438 1.00 0.00 C ATOM 204 C ARG A 21 6.439 4.159 6.977 1.00 0.00 C ATOM 205 O ARG A 21 6.113 3.161 6.335 1.00 0.00 O ATOM 206 CB ARG A 21 6.931 3.443 9.324 1.00 0.00 C ATOM 207 CG ARG A 21 6.649 3.581 10.811 1.00 0.00 C ATOM 208 CD ARG A 21 7.601 2.729 11.640 1.00 0.00 C ATOM 209 NE ARG A 21 8.996 3.116 11.441 1.00 0.00 N ATOM 210 CZ ARG A 21 10.023 2.522 12.044 1.00 0.00 C ATOM 211 NH1 ARG A 21 9.817 1.512 12.880 1.00 0.00 N ATOM 212 NH2 ARG A 21 11.260 2.937 11.808 1.00 0.00 N ATOM 0 H ARG A 21 4.257 3.350 7.877 1.00 0.00 H new ATOM 0 HA ARG A 21 6.147 5.352 8.733 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.811 2.398 9.037 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.971 3.708 9.135 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.744 4.626 11.105 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.620 3.284 11.017 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.346 2.823 12.696 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.474 1.680 11.373 1.00 0.00 H new ATOM 0 HE ARG A 21 9.194 3.886 10.803 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.868 1.187 13.063 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.608 1.061 13.339 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.424 3.711 11.165 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.047 2.482 12.270 1.00 0.00 H new ATOM 226 N SER A 22 7.149 5.154 6.455 1.00 0.00 N ATOM 227 CA SER A 22 7.593 5.123 5.066 1.00 0.00 C ATOM 228 C SER A 22 9.021 5.643 4.932 1.00 0.00 C ATOM 229 O SER A 22 9.537 6.309 5.830 1.00 0.00 O ATOM 230 CB SER A 22 6.653 5.953 4.190 1.00 0.00 C ATOM 231 OG SER A 22 7.063 5.926 2.834 1.00 0.00 O ATOM 0 H SER A 22 7.428 5.989 6.970 1.00 0.00 H new ATOM 0 HA SER A 22 7.573 4.086 4.731 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.637 5.567 4.274 1.00 0.00 H new ATOM 0 HB3 SER A 22 6.633 6.983 4.547 1.00 0.00 H new ATOM 0 HG SER A 22 6.274 5.871 2.255 1.00 0.00 H new ATOM 237 N VAL A 23 9.651 5.334 3.802 1.00 0.00 N ATOM 238 CA VAL A 23 11.017 5.769 3.543 1.00 0.00 C ATOM 239 C VAL A 23 11.120 7.292 3.554 1.00 0.00 C ATOM 240 O VAL A 23 12.025 7.860 4.167 1.00 0.00 O ATOM 241 CB VAL A 23 11.528 5.233 2.190 1.00 0.00 C ATOM 242 CG1 VAL A 23 10.618 5.684 1.056 1.00 0.00 C ATOM 243 CG2 VAL A 23 12.964 5.677 1.941 1.00 0.00 C ATOM 0 H VAL A 23 9.235 4.783 3.051 1.00 0.00 H new ATOM 0 HA VAL A 23 11.639 5.364 4.341 1.00 0.00 H new ATOM 0 HB VAL A 23 11.512 4.144 2.226 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.996 5.296 0.110 1.00 0.00 H new ATOM 0 HG12 VAL A 23 9.610 5.307 1.227 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.596 6.773 1.018 1.00 0.00 H new ATOM 0 HG21 VAL A 23 13.304 5.288 0.981 1.00 0.00 H new ATOM 0 HG22 VAL A 23 13.011 6.766 1.928 1.00 0.00 H new ATOM 0 HG23 VAL A 23 13.606 5.295 2.735 1.00 0.00 H new ATOM 253 N HIS A 24 10.188 7.948 2.872 1.00 0.00 N ATOM 254 CA HIS A 24 10.173 9.404 2.802 1.00 0.00 C ATOM 255 C HIS A 24 9.182 9.984 3.804 1.00 0.00 C ATOM 256 O HIS A 24 8.070 9.480 3.957 1.00 0.00 O ATOM 257 CB HIS A 24 9.820 9.865 1.388 1.00 0.00 C ATOM 258 CG HIS A 24 10.782 9.387 0.345 1.00 0.00 C ATOM 259 ND1 HIS A 24 12.124 9.704 0.358 1.00 0.00 N ATOM 260 CD2 HIS A 24 10.592 8.610 -0.746 1.00 0.00 C ATOM 261 CE1 HIS A 24 12.717 9.143 -0.681 1.00 0.00 C ATOM 262 NE2 HIS A 24 11.809 8.473 -1.367 1.00 0.00 N ATOM 0 H HIS A 24 9.432 7.494 2.359 1.00 0.00 H new ATOM 0 HA HIS A 24 11.170 9.766 3.053 1.00 0.00 H new ATOM 0 HB2 HIS A 24 8.820 9.510 1.138 1.00 0.00 H new ATOM 0 HB3 HIS A 24 9.786 10.954 1.368 1.00 0.00 H new ATOM 0 HD2 HIS A 24 9.656 8.178 -1.069 1.00 0.00 H new ATOM 0 HE1 HIS A 24 13.766 9.219 -0.927 1.00 0.00 H new ATOM 0 HE2 HIS A 24 11.983 7.940 -2.219 1.00 0.00 H new ATOM 271 N ARG A 25 9.590 11.045 4.487 1.00 0.00 N ATOM 272 CA ARG A 25 8.736 11.691 5.477 1.00 0.00 C ATOM 273 C ARG A 25 7.613 12.487 4.808 1.00 0.00 C ATOM 274 O ARG A 25 6.714 12.987 5.486 1.00 0.00 O ATOM 275 CB ARG A 25 9.562 12.611 6.379 1.00 0.00 C ATOM 276 CG ARG A 25 10.513 11.877 7.315 1.00 0.00 C ATOM 277 CD ARG A 25 11.539 11.050 6.550 1.00 0.00 C ATOM 278 NE ARG A 25 12.523 10.439 7.440 1.00 0.00 N ATOM 279 CZ ARG A 25 13.411 11.127 8.154 1.00 0.00 C ATOM 280 NH1 ARG A 25 13.473 12.450 8.054 1.00 0.00 N ATOM 281 NH2 ARG A 25 14.250 10.490 8.960 1.00 0.00 N ATOM 0 H ARG A 25 10.507 11.477 4.374 1.00 0.00 H new ATOM 0 HA ARG A 25 8.284 10.908 6.085 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.139 13.292 5.754 1.00 0.00 H new ATOM 0 HB3 ARG A 25 8.884 13.222 6.974 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.028 12.599 7.948 1.00 0.00 H new ATOM 0 HG3 ARG A 25 9.941 11.225 7.975 1.00 0.00 H new ATOM 0 HD2 ARG A 25 11.028 10.270 5.985 1.00 0.00 H new ATOM 0 HD3 ARG A 25 12.050 11.685 5.826 1.00 0.00 H new ATOM 0 HE ARG A 25 12.530 9.422 7.519 1.00 0.00 H new ATOM 0 HH11 ARG A 25 12.838 12.944 7.427 1.00 0.00 H new ATOM 0 HH12 ARG A 25 14.156 12.972 8.604 1.00 0.00 H new ATOM 0 HH21 ARG A 25 14.215 9.473 9.033 1.00 0.00 H new ATOM 0 HH22 ARG A 25 14.931 11.017 9.507 1.00 0.00 H new ATOM 295 N ASP A 26 7.670 12.609 3.484 1.00 0.00 N ATOM 296 CA ASP A 26 6.656 13.350 2.747 1.00 0.00 C ATOM 297 C ASP A 26 5.363 12.547 2.596 1.00 0.00 C ATOM 298 O ASP A 26 4.326 13.102 2.231 1.00 0.00 O ATOM 299 CB ASP A 26 7.188 13.766 1.371 1.00 0.00 C ATOM 300 CG ASP A 26 7.664 12.587 0.545 1.00 0.00 C ATOM 301 OD1 ASP A 26 7.617 11.448 1.052 1.00 0.00 O ATOM 302 OD2 ASP A 26 8.089 12.805 -0.608 1.00 0.00 O ATOM 0 H ASP A 26 8.405 12.205 2.904 1.00 0.00 H new ATOM 0 HA ASP A 26 6.423 14.246 3.323 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.404 14.292 0.827 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.011 14.468 1.502 1.00 0.00 H new ATOM 307 N ILE A 27 5.417 11.247 2.886 1.00 0.00 N ATOM 308 CA ILE A 27 4.235 10.402 2.787 1.00 0.00 C ATOM 309 C ILE A 27 4.099 9.484 4.004 1.00 0.00 C ATOM 310 O ILE A 27 3.288 8.558 4.004 1.00 0.00 O ATOM 311 CB ILE A 27 4.221 9.550 1.490 1.00 0.00 C ATOM 312 CG1 ILE A 27 5.125 8.310 1.610 1.00 0.00 C ATOM 313 CG2 ILE A 27 4.645 10.399 0.300 1.00 0.00 C ATOM 314 CD1 ILE A 27 6.599 8.624 1.757 1.00 0.00 C ATOM 0 H ILE A 27 6.262 10.762 3.189 1.00 0.00 H new ATOM 0 HA ILE A 27 3.383 11.081 2.754 1.00 0.00 H new ATOM 0 HB ILE A 27 3.201 9.199 1.336 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.803 7.722 2.470 1.00 0.00 H new ATOM 0 HG13 ILE A 27 4.985 7.686 0.727 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.631 9.791 -0.604 1.00 0.00 H new ATOM 0 HG22 ILE A 27 3.955 11.235 0.185 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.653 10.780 0.466 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.163 7.695 1.835 1.00 0.00 H new ATOM 0 HD12 ILE A 27 6.940 9.184 0.886 1.00 0.00 H new ATOM 0 HD13 ILE A 27 6.756 9.220 2.656 1.00 0.00 H new ATOM 326 N GLN A 28 4.900 9.740 5.036 1.00 0.00 N ATOM 327 CA GLN A 28 4.870 8.934 6.246 1.00 0.00 C ATOM 328 C GLN A 28 3.686 9.325 7.128 1.00 0.00 C ATOM 329 O GLN A 28 3.400 10.508 7.313 1.00 0.00 O ATOM 330 CB GLN A 28 6.186 9.093 7.015 1.00 0.00 C ATOM 331 CG GLN A 28 6.316 8.183 8.229 1.00 0.00 C ATOM 332 CD GLN A 28 5.372 8.555 9.356 1.00 0.00 C ATOM 333 OE1 GLN A 28 5.404 9.676 9.863 1.00 0.00 O ATOM 334 NE2 GLN A 28 4.526 7.611 9.755 1.00 0.00 N ATOM 0 H GLN A 28 5.578 10.502 5.055 1.00 0.00 H new ATOM 0 HA GLN A 28 4.751 7.888 5.963 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.016 8.895 6.337 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.280 10.129 7.340 1.00 0.00 H new ATOM 0 HG2 GLN A 28 6.123 7.154 7.926 1.00 0.00 H new ATOM 0 HG3 GLN A 28 7.342 8.220 8.595 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.535 6.695 9.306 1.00 0.00 H new ATOM 0 HE22 GLN A 28 3.868 7.802 10.511 1.00 0.00 H new ATOM 343 N GLY A 29 3.006 8.321 7.672 1.00 0.00 N ATOM 344 CA GLY A 29 1.865 8.577 8.532 1.00 0.00 C ATOM 345 C GLY A 29 0.677 9.143 7.778 1.00 0.00 C ATOM 346 O GLY A 29 -0.237 9.706 8.381 1.00 0.00 O ATOM 0 H GLY A 29 3.225 7.334 7.533 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.570 7.649 9.022 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.157 9.274 9.318 1.00 0.00 H new ATOM 350 N ILE A 30 0.687 8.996 6.456 1.00 0.00 N ATOM 351 CA ILE A 30 -0.394 9.497 5.627 1.00 0.00 C ATOM 352 C ILE A 30 -1.372 8.382 5.265 1.00 0.00 C ATOM 353 O ILE A 30 -0.981 7.359 4.705 1.00 0.00 O ATOM 354 CB ILE A 30 0.144 10.143 4.333 1.00 0.00 C ATOM 355 CG1 ILE A 30 1.139 11.255 4.670 1.00 0.00 C ATOM 356 CG2 ILE A 30 -1.002 10.691 3.493 1.00 0.00 C ATOM 357 CD1 ILE A 30 0.539 12.369 5.507 1.00 0.00 C ATOM 0 H ILE A 30 1.435 8.533 5.940 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.917 10.255 6.210 1.00 0.00 H new ATOM 0 HB ILE A 30 0.660 9.378 3.752 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.986 10.825 5.205 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.528 11.677 3.743 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.604 11.143 2.585 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -1.679 9.879 3.228 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.545 11.444 4.065 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.300 13.123 5.709 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.289 12.825 4.965 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.175 11.960 6.450 1.00 0.00 H new ATOM 369 N SER A 31 -2.644 8.591 5.584 1.00 0.00 N ATOM 370 CA SER A 31 -3.677 7.604 5.290 1.00 0.00 C ATOM 371 C SER A 31 -4.328 7.894 3.942 1.00 0.00 C ATOM 372 O SER A 31 -4.283 9.021 3.452 1.00 0.00 O ATOM 373 CB SER A 31 -4.740 7.600 6.390 1.00 0.00 C ATOM 374 OG SER A 31 -5.768 6.665 6.107 1.00 0.00 O ATOM 0 H SER A 31 -2.985 9.434 6.046 1.00 0.00 H new ATOM 0 HA SER A 31 -3.207 6.622 5.248 1.00 0.00 H new ATOM 0 HB2 SER A 31 -4.277 7.357 7.346 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.169 8.597 6.488 1.00 0.00 H new ATOM 0 HG SER A 31 -6.399 6.636 6.856 1.00 0.00 H new ATOM 380 N GLY A 32 -4.930 6.870 3.343 1.00 0.00 N ATOM 381 CA GLY A 32 -5.574 7.045 2.059 1.00 0.00 C ATOM 382 C GLY A 32 -6.178 5.758 1.542 1.00 0.00 C ATOM 383 O GLY A 32 -6.394 4.820 2.305 1.00 0.00 O ATOM 0 H GLY A 32 -4.982 5.926 3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.354 7.801 2.146 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.847 7.419 1.338 1.00 0.00 H new ATOM 387 N ARG A 33 -6.452 5.716 0.245 1.00 0.00 N ATOM 388 CA ARG A 33 -7.035 4.536 -0.374 1.00 0.00 C ATOM 389 C ARG A 33 -6.082 3.885 -1.378 1.00 0.00 C ATOM 390 O ARG A 33 -4.993 4.375 -1.633 1.00 0.00 O ATOM 391 CB ARG A 33 -8.415 4.809 -0.946 1.00 0.00 C ATOM 392 CG ARG A 33 -9.464 4.948 0.147 1.00 0.00 C ATOM 393 CD ARG A 33 -10.885 4.902 -0.397 1.00 0.00 C ATOM 394 NE ARG A 33 -11.881 4.905 0.673 1.00 0.00 N ATOM 395 CZ ARG A 33 -12.085 5.930 1.498 1.00 0.00 C ATOM 396 NH1 ARG A 33 -11.404 7.060 1.348 1.00 0.00 N ATOM 397 NH2 ARG A 33 -12.984 5.832 2.467 1.00 0.00 N ATOM 0 H ARG A 33 -6.279 6.488 -0.399 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.185 3.800 0.416 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.387 5.722 -1.541 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.696 3.999 -1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.332 4.149 0.876 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.311 5.889 0.675 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.051 5.759 -1.050 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -11.011 4.008 -1.007 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.455 4.071 0.795 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.719 7.147 0.597 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.566 7.841 1.984 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -13.520 4.971 2.581 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.140 6.617 3.099 1.00 0.00 H new ATOM 411 N VAL A 34 -6.463 2.723 -1.853 1.00 0.00 N ATOM 412 CA VAL A 34 -5.614 1.925 -2.748 1.00 0.00 C ATOM 413 C VAL A 34 -6.013 1.995 -4.216 1.00 0.00 C ATOM 414 O VAL A 34 -7.172 2.215 -4.531 1.00 0.00 O ATOM 415 CB VAL A 34 -5.601 0.447 -2.311 1.00 0.00 C ATOM 416 CG1 VAL A 34 -4.647 -0.365 -3.178 1.00 0.00 C ATOM 417 CG2 VAL A 34 -5.227 0.329 -0.842 1.00 0.00 C ATOM 0 H VAL A 34 -7.363 2.293 -1.640 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.621 2.367 -2.663 1.00 0.00 H new ATOM 0 HB VAL A 34 -6.604 0.042 -2.443 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.654 -1.405 -2.851 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.965 -0.309 -4.219 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.638 0.038 -3.085 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.223 -0.721 -0.551 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.236 0.753 -0.684 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.954 0.870 -0.237 1.00 0.00 H new ATOM 427 N VAL A 35 -5.045 1.758 -5.109 1.00 0.00 N ATOM 428 CA VAL A 35 -5.333 1.707 -6.539 1.00 0.00 C ATOM 429 C VAL A 35 -4.589 0.536 -7.180 1.00 0.00 C ATOM 430 O VAL A 35 -5.173 -0.265 -7.909 1.00 0.00 O ATOM 431 CB VAL A 35 -4.993 3.007 -7.305 1.00 0.00 C ATOM 432 CG1 VAL A 35 -3.553 3.035 -7.775 1.00 0.00 C ATOM 433 CG2 VAL A 35 -5.931 3.170 -8.490 1.00 0.00 C ATOM 0 H VAL A 35 -4.067 1.601 -4.866 1.00 0.00 H new ATOM 0 HA VAL A 35 -6.412 1.577 -6.617 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.125 3.839 -6.613 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.362 3.967 -8.307 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -2.888 2.966 -6.914 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -3.372 2.192 -8.442 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -5.686 4.088 -9.025 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.821 2.318 -9.161 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -6.960 3.221 -8.135 1.00 0.00 H new ATOM 443 N ASP A 36 -3.286 0.453 -6.896 1.00 0.00 N ATOM 444 CA ASP A 36 -2.447 -0.607 -7.435 1.00 0.00 C ATOM 445 C ASP A 36 -1.172 -0.777 -6.606 1.00 0.00 C ATOM 446 O ASP A 36 -0.778 0.123 -5.861 1.00 0.00 O ATOM 447 CB ASP A 36 -2.088 -0.308 -8.894 1.00 0.00 C ATOM 448 CG ASP A 36 -1.248 -1.404 -9.522 1.00 0.00 C ATOM 449 OD1 ASP A 36 -1.724 -2.557 -9.582 1.00 0.00 O ATOM 450 OD2 ASP A 36 -0.113 -1.108 -9.954 1.00 0.00 O ATOM 0 H ASP A 36 -2.793 1.112 -6.293 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.010 -1.539 -7.389 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.004 -0.181 -9.471 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.545 0.636 -8.945 1.00 0.00 H new ATOM 455 N GLU A 37 -0.524 -1.929 -6.760 1.00 0.00 N ATOM 456 CA GLU A 37 0.718 -2.217 -6.044 1.00 0.00 C ATOM 457 C GLU A 37 1.852 -2.475 -7.031 1.00 0.00 C ATOM 458 O GLU A 37 1.710 -3.278 -7.953 1.00 0.00 O ATOM 459 CB GLU A 37 0.533 -3.430 -5.129 1.00 0.00 C ATOM 460 CG GLU A 37 -0.561 -3.251 -4.092 1.00 0.00 C ATOM 461 CD GLU A 37 -0.719 -4.462 -3.194 1.00 0.00 C ATOM 462 OE1 GLU A 37 -1.011 -5.556 -3.720 1.00 0.00 O ATOM 463 OE2 GLU A 37 -0.549 -4.316 -1.965 1.00 0.00 O ATOM 0 H GLU A 37 -0.838 -2.680 -7.375 1.00 0.00 H new ATOM 0 HA GLU A 37 0.975 -1.351 -5.434 1.00 0.00 H new ATOM 0 HB2 GLU A 37 0.303 -4.303 -5.740 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.474 -3.636 -4.619 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.337 -2.377 -3.480 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.506 -3.053 -4.597 1.00 0.00 H new ATOM 470 N THR A 38 2.977 -1.790 -6.838 1.00 0.00 N ATOM 471 CA THR A 38 4.125 -1.951 -7.723 1.00 0.00 C ATOM 472 C THR A 38 5.339 -2.468 -6.958 1.00 0.00 C ATOM 473 O THR A 38 5.492 -2.215 -5.764 1.00 0.00 O ATOM 474 CB THR A 38 4.464 -0.625 -8.399 1.00 0.00 C ATOM 475 OG1 THR A 38 3.334 -0.100 -9.073 1.00 0.00 O ATOM 476 CG2 THR A 38 5.587 -0.739 -9.408 1.00 0.00 C ATOM 0 H THR A 38 3.117 -1.122 -6.080 1.00 0.00 H new ATOM 0 HA THR A 38 3.861 -2.684 -8.485 1.00 0.00 H new ATOM 0 HB THR A 38 4.784 0.036 -7.593 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.572 0.750 -9.498 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.778 0.238 -9.852 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.489 -1.094 -8.910 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.303 -1.443 -10.190 1.00 0.00 H new ATOM 484 N ARG A 39 6.194 -3.199 -7.664 1.00 0.00 N ATOM 485 CA ARG A 39 7.400 -3.776 -7.073 1.00 0.00 C ATOM 486 C ARG A 39 8.193 -2.754 -6.261 1.00 0.00 C ATOM 487 O ARG A 39 8.893 -3.121 -5.316 1.00 0.00 O ATOM 488 CB ARG A 39 8.294 -4.354 -8.171 1.00 0.00 C ATOM 489 CG ARG A 39 8.800 -3.309 -9.151 1.00 0.00 C ATOM 490 CD ARG A 39 9.675 -3.929 -10.228 1.00 0.00 C ATOM 491 NE ARG A 39 10.160 -2.932 -11.179 1.00 0.00 N ATOM 492 CZ ARG A 39 10.943 -3.217 -12.217 1.00 0.00 C ATOM 493 NH1 ARG A 39 11.334 -4.466 -12.440 1.00 0.00 N ATOM 494 NH2 ARG A 39 11.338 -2.251 -13.034 1.00 0.00 N ATOM 0 H ARG A 39 6.074 -3.408 -8.655 1.00 0.00 H new ATOM 0 HA ARG A 39 7.079 -4.565 -6.393 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.147 -4.852 -7.710 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.738 -5.115 -8.718 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.953 -2.805 -9.616 1.00 0.00 H new ATOM 0 HG3 ARG A 39 9.367 -2.549 -8.613 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.524 -4.429 -9.762 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.108 -4.693 -10.761 1.00 0.00 H new ATOM 0 HE ARG A 39 9.882 -1.960 -11.039 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.034 -5.214 -11.814 1.00 0.00 H new ATOM 0 HH12 ARG A 39 11.934 -4.678 -13.237 1.00 0.00 H new ATOM 0 HH21 ARG A 39 11.042 -1.289 -12.867 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.938 -2.469 -13.829 1.00 0.00 H new ATOM 508 N ASN A 40 8.105 -1.480 -6.634 1.00 0.00 N ATOM 509 CA ASN A 40 8.851 -0.443 -5.923 1.00 0.00 C ATOM 510 C ASN A 40 8.001 0.780 -5.579 1.00 0.00 C ATOM 511 O ASN A 40 8.536 1.803 -5.153 1.00 0.00 O ATOM 512 CB ASN A 40 10.080 -0.016 -6.737 1.00 0.00 C ATOM 513 CG ASN A 40 9.758 0.570 -8.113 1.00 0.00 C ATOM 514 OD1 ASN A 40 10.668 0.883 -8.879 1.00 0.00 O ATOM 515 ND2 ASN A 40 8.477 0.736 -8.440 1.00 0.00 N ATOM 0 H ASN A 40 7.535 -1.144 -7.410 1.00 0.00 H new ATOM 0 HA ASN A 40 9.168 -0.884 -4.978 1.00 0.00 H new ATOM 0 HB2 ASN A 40 10.641 0.722 -6.164 1.00 0.00 H new ATOM 0 HB3 ASN A 40 10.732 -0.880 -6.868 1.00 0.00 H new ATOM 0 HD21 ASN A 40 8.229 1.132 -9.347 1.00 0.00 H new ATOM 0 HD22 ASN A 40 7.744 0.467 -7.784 1.00 0.00 H new ATOM 522 N THR A 41 6.685 0.682 -5.747 1.00 0.00 N ATOM 523 CA THR A 41 5.813 1.807 -5.426 1.00 0.00 C ATOM 524 C THR A 41 4.382 1.347 -5.175 1.00 0.00 C ATOM 525 O THR A 41 3.981 0.259 -5.586 1.00 0.00 O ATOM 526 CB THR A 41 5.846 2.859 -6.538 1.00 0.00 C ATOM 527 OG1 THR A 41 5.106 4.007 -6.161 1.00 0.00 O ATOM 528 CG2 THR A 41 5.282 2.372 -7.852 1.00 0.00 C ATOM 0 H THR A 41 6.206 -0.148 -6.097 1.00 0.00 H new ATOM 0 HA THR A 41 6.189 2.260 -4.508 1.00 0.00 H new ATOM 0 HB THR A 41 6.902 3.088 -6.679 1.00 0.00 H new ATOM 0 HG1 THR A 41 5.139 4.669 -6.883 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.339 3.171 -8.591 1.00 0.00 H new ATOM 0 HG22 THR A 41 5.858 1.515 -8.200 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.241 2.078 -7.715 1.00 0.00 H new ATOM 536 N LEU A 42 3.621 2.190 -4.491 1.00 0.00 N ATOM 537 CA LEU A 42 2.231 1.896 -4.165 1.00 0.00 C ATOM 538 C LEU A 42 1.357 3.087 -4.510 1.00 0.00 C ATOM 539 O LEU A 42 1.487 4.155 -3.913 1.00 0.00 O ATOM 540 CB LEU A 42 2.106 1.555 -2.673 1.00 0.00 C ATOM 541 CG LEU A 42 0.697 1.242 -2.152 1.00 0.00 C ATOM 542 CD1 LEU A 42 -0.211 2.463 -2.243 1.00 0.00 C ATOM 543 CD2 LEU A 42 0.095 0.071 -2.914 1.00 0.00 C ATOM 0 H LEU A 42 3.947 3.093 -4.147 1.00 0.00 H new ATOM 0 HA LEU A 42 1.899 1.038 -4.749 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.744 0.696 -2.466 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.503 2.392 -2.099 1.00 0.00 H new ATOM 0 HG LEU A 42 0.782 0.967 -1.101 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.202 2.209 -1.866 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.207 3.273 -1.645 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.289 2.782 -3.282 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.904 -0.137 -2.531 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.033 0.319 -3.974 1.00 0.00 H new ATOM 0 HD23 LEU A 42 0.724 -0.810 -2.784 1.00 0.00 H new ATOM 555 N ARG A 43 0.457 2.909 -5.467 1.00 0.00 N ATOM 556 CA ARG A 43 -0.424 3.990 -5.859 1.00 0.00 C ATOM 557 C ARG A 43 -1.735 3.894 -5.081 1.00 0.00 C ATOM 558 O ARG A 43 -2.329 2.820 -4.960 1.00 0.00 O ATOM 559 CB ARG A 43 -0.639 3.987 -7.375 1.00 0.00 C ATOM 560 CG ARG A 43 -1.368 5.218 -7.888 1.00 0.00 C ATOM 561 CD ARG A 43 -1.334 5.301 -9.411 1.00 0.00 C ATOM 562 NE ARG A 43 -1.740 4.048 -10.047 1.00 0.00 N ATOM 563 CZ ARG A 43 -1.878 3.897 -11.364 1.00 0.00 C ATOM 564 NH1 ARG A 43 -1.655 4.917 -12.182 1.00 0.00 N ATOM 565 NH2 ARG A 43 -2.238 2.722 -11.861 1.00 0.00 N ATOM 0 H ARG A 43 0.321 2.037 -5.978 1.00 0.00 H new ATOM 0 HA ARG A 43 0.036 4.946 -5.611 1.00 0.00 H new ATOM 0 HB2 ARG A 43 0.329 3.915 -7.871 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.205 3.098 -7.652 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.403 5.196 -7.548 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.913 6.113 -7.465 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.992 6.104 -9.743 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.326 5.560 -9.736 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.928 3.244 -9.448 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.376 5.822 -11.804 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.762 4.796 -13.189 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.409 1.935 -11.236 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.344 2.605 -12.869 1.00 0.00 H new ATOM 579 N ILE A 44 -2.137 5.021 -4.509 1.00 0.00 N ATOM 580 CA ILE A 44 -3.333 5.107 -3.675 1.00 0.00 C ATOM 581 C ILE A 44 -4.537 5.674 -4.416 1.00 0.00 C ATOM 582 O ILE A 44 -4.488 6.790 -4.919 1.00 0.00 O ATOM 583 CB ILE A 44 -3.027 6.002 -2.436 1.00 0.00 C ATOM 584 CG1 ILE A 44 -2.231 5.206 -1.398 1.00 0.00 C ATOM 585 CG2 ILE A 44 -4.281 6.618 -1.810 1.00 0.00 C ATOM 586 CD1 ILE A 44 -1.872 6.007 -0.166 1.00 0.00 C ATOM 0 H ILE A 44 -1.642 5.907 -4.610 1.00 0.00 H new ATOM 0 HA ILE A 44 -3.590 4.091 -3.374 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.427 6.840 -2.790 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -2.812 4.334 -1.098 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.316 4.836 -1.860 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -3.997 7.229 -0.953 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -4.788 7.241 -2.547 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -4.952 5.824 -1.483 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.309 5.379 0.525 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.264 6.865 -0.454 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -2.783 6.355 0.320 1.00 0.00 H new ATOM 598 N GLU A 45 -5.642 4.930 -4.421 1.00 0.00 N ATOM 599 CA GLU A 45 -6.860 5.420 -5.030 1.00 0.00 C ATOM 600 C GLU A 45 -8.006 5.267 -4.052 1.00 0.00 C ATOM 601 O GLU A 45 -8.129 4.226 -3.356 1.00 0.00 O ATOM 602 CB GLU A 45 -7.192 4.710 -6.341 1.00 0.00 C ATOM 603 CG GLU A 45 -8.574 5.048 -6.886 1.00 0.00 C ATOM 604 CD GLU A 45 -8.874 4.357 -8.201 1.00 0.00 C ATOM 605 OE1 GLU A 45 -8.146 4.609 -9.183 1.00 0.00 O ATOM 606 OE2 GLU A 45 -9.838 3.563 -8.247 1.00 0.00 O ATOM 0 H GLU A 45 -5.711 3.998 -4.013 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.706 6.472 -5.272 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.442 4.974 -7.087 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.125 3.633 -6.188 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.328 4.764 -6.152 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.652 6.127 -7.022 1.00 0.00 H new ATOM 613 N MET A 46 -8.820 6.326 -4.006 1.00 0.00 N ATOM 614 CA MET A 46 -9.982 6.394 -3.135 1.00 0.00 C ATOM 615 C MET A 46 -11.266 6.545 -3.947 1.00 0.00 C ATOM 616 O MET A 46 -11.327 7.342 -4.897 1.00 0.00 O ATOM 617 CB MET A 46 -9.832 7.549 -2.138 1.00 0.00 C ATOM 618 CG MET A 46 -9.678 8.907 -2.789 1.00 0.00 C ATOM 619 SD MET A 46 -8.795 10.073 -1.735 1.00 0.00 S ATOM 620 CE MET A 46 -7.139 9.387 -1.799 1.00 0.00 C ATOM 0 H MET A 46 -8.685 7.160 -4.577 1.00 0.00 H new ATOM 0 HA MET A 46 -10.047 5.460 -2.577 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.704 7.567 -1.485 1.00 0.00 H new ATOM 0 HB3 MET A 46 -8.964 7.360 -1.506 1.00 0.00 H new ATOM 0 HG2 MET A 46 -9.144 8.797 -3.733 1.00 0.00 H new ATOM 0 HG3 MET A 46 -10.663 9.308 -3.025 1.00 0.00 H new ATOM 0 HE1 MET A 46 -6.411 10.173 -1.598 1.00 0.00 H new ATOM 0 HE2 MET A 46 -7.041 8.602 -1.049 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.957 8.968 -2.789 1.00 0.00 H new ATOM 630 N ASP A 47 -12.280 5.766 -3.560 1.00 0.00 N ATOM 631 CA ASP A 47 -13.584 5.761 -4.228 1.00 0.00 C ATOM 632 C ASP A 47 -14.066 7.163 -4.575 1.00 0.00 C ATOM 633 O ASP A 47 -14.834 7.344 -5.518 1.00 0.00 O ATOM 634 CB ASP A 47 -14.621 5.059 -3.349 1.00 0.00 C ATOM 635 CG ASP A 47 -14.795 5.740 -2.005 1.00 0.00 C ATOM 636 OD1 ASP A 47 -15.173 6.931 -1.987 1.00 0.00 O ATOM 637 OD2 ASP A 47 -14.556 5.081 -0.971 1.00 0.00 O ATOM 0 H ASP A 47 -12.219 5.120 -2.773 1.00 0.00 H new ATOM 0 HA ASP A 47 -13.462 5.218 -5.165 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -15.579 5.037 -3.869 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -14.319 4.023 -3.192 1.00 0.00 H new ATOM 642 N ASP A 48 -13.609 8.152 -3.823 1.00 0.00 N ATOM 643 CA ASP A 48 -13.997 9.534 -4.081 1.00 0.00 C ATOM 644 C ASP A 48 -13.601 9.942 -5.501 1.00 0.00 C ATOM 645 O ASP A 48 -14.073 10.954 -6.021 1.00 0.00 O ATOM 646 CB ASP A 48 -13.343 10.471 -3.064 1.00 0.00 C ATOM 647 CG ASP A 48 -13.726 10.132 -1.637 1.00 0.00 C ATOM 648 OD1 ASP A 48 -13.434 8.999 -1.198 1.00 0.00 O ATOM 649 OD2 ASP A 48 -14.314 10.999 -0.957 1.00 0.00 O ATOM 0 H ASP A 48 -12.974 8.028 -3.035 1.00 0.00 H new ATOM 0 HA ASP A 48 -15.080 9.612 -3.983 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -12.259 10.418 -3.169 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -13.634 11.499 -3.281 1.00 0.00 H new ATOM 654 N GLY A 49 -12.732 9.145 -6.121 1.00 0.00 N ATOM 655 CA GLY A 49 -12.284 9.429 -7.469 1.00 0.00 C ATOM 656 C GLY A 49 -10.912 10.065 -7.494 1.00 0.00 C ATOM 657 O GLY A 49 -10.508 10.648 -8.500 1.00 0.00 O ATOM 0 H GLY A 49 -12.330 8.303 -5.708 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.264 8.504 -8.046 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -12.999 10.093 -7.955 1.00 0.00 H new ATOM 661 N ARG A 50 -10.192 9.947 -6.386 1.00 0.00 N ATOM 662 CA ARG A 50 -8.847 10.514 -6.291 1.00 0.00 C ATOM 663 C ARG A 50 -7.790 9.423 -6.373 1.00 0.00 C ATOM 664 O ARG A 50 -8.071 8.253 -6.112 1.00 0.00 O ATOM 665 CB ARG A 50 -8.683 11.313 -4.998 1.00 0.00 C ATOM 666 CG ARG A 50 -9.636 12.494 -4.864 1.00 0.00 C ATOM 667 CD ARG A 50 -9.328 13.596 -5.870 1.00 0.00 C ATOM 668 NE ARG A 50 -9.706 13.229 -7.232 1.00 0.00 N ATOM 669 CZ ARG A 50 -9.476 13.993 -8.297 1.00 0.00 C ATOM 670 NH1 ARG A 50 -8.860 15.161 -8.163 1.00 0.00 N ATOM 671 NH2 ARG A 50 -9.862 13.588 -9.499 1.00 0.00 N ATOM 0 H ARG A 50 -10.511 9.468 -5.544 1.00 0.00 H new ATOM 0 HA ARG A 50 -8.711 11.190 -7.135 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.831 10.644 -4.150 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.658 11.680 -4.939 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -10.661 12.150 -5.006 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -9.572 12.898 -3.854 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -9.856 14.505 -5.582 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.262 13.823 -5.841 1.00 0.00 H new ATOM 0 HE ARG A 50 -10.174 12.334 -7.375 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -8.560 15.477 -7.241 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -8.686 15.743 -8.983 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -10.335 12.691 -9.607 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -9.686 14.174 -10.315 1.00 0.00 H new ATOM 685 N GLU A 51 -6.572 9.809 -6.735 1.00 0.00 N ATOM 686 CA GLU A 51 -5.479 8.855 -6.848 1.00 0.00 C ATOM 687 C GLU A 51 -4.128 9.527 -6.596 1.00 0.00 C ATOM 688 O GLU A 51 -3.722 10.420 -7.342 1.00 0.00 O ATOM 689 CB GLU A 51 -5.487 8.218 -8.237 1.00 0.00 C ATOM 690 CG GLU A 51 -6.780 7.493 -8.570 1.00 0.00 C ATOM 691 CD GLU A 51 -6.749 6.847 -9.942 1.00 0.00 C ATOM 692 OE1 GLU A 51 -5.881 5.978 -10.168 1.00 0.00 O ATOM 693 OE2 GLU A 51 -7.591 7.211 -10.789 1.00 0.00 O ATOM 0 H GLU A 51 -6.319 10.772 -6.954 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.623 8.085 -6.091 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -5.313 8.993 -8.983 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -4.658 7.514 -8.309 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -6.968 6.728 -7.816 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -7.610 8.198 -8.523 1.00 0.00 H new ATOM 700 N ILE A 52 -3.432 9.091 -5.548 1.00 0.00 N ATOM 701 CA ILE A 52 -2.120 9.649 -5.208 1.00 0.00 C ATOM 702 C ILE A 52 -1.077 8.540 -5.054 1.00 0.00 C ATOM 703 O ILE A 52 -1.338 7.523 -4.423 1.00 0.00 O ATOM 704 CB ILE A 52 -2.180 10.475 -3.907 1.00 0.00 C ATOM 705 CG1 ILE A 52 -0.813 11.089 -3.596 1.00 0.00 C ATOM 706 CG2 ILE A 52 -2.653 9.608 -2.749 1.00 0.00 C ATOM 707 CD1 ILE A 52 -0.799 11.925 -2.326 1.00 0.00 C ATOM 0 H ILE A 52 -3.752 8.354 -4.919 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.829 10.305 -6.028 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.895 11.286 -4.046 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -0.077 10.290 -3.504 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.504 11.712 -4.435 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -2.690 10.206 -1.838 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -3.647 9.219 -2.968 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -1.961 8.777 -2.610 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.201 12.329 -2.167 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -1.511 12.745 -2.422 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -1.077 11.301 -1.477 1.00 0.00 H new ATOM 719 N THR A 53 0.102 8.739 -5.642 1.00 0.00 N ATOM 720 CA THR A 53 1.174 7.741 -5.576 1.00 0.00 C ATOM 721 C THR A 53 1.900 7.760 -4.229 1.00 0.00 C ATOM 722 O THR A 53 2.041 8.808 -3.600 1.00 0.00 O ATOM 723 CB THR A 53 2.178 7.974 -6.706 1.00 0.00 C ATOM 724 OG1 THR A 53 3.223 7.019 -6.654 1.00 0.00 O ATOM 725 CG2 THR A 53 2.811 9.349 -6.672 1.00 0.00 C ATOM 0 H THR A 53 0.341 9.579 -6.169 1.00 0.00 H new ATOM 0 HA THR A 53 0.711 6.761 -5.688 1.00 0.00 H new ATOM 0 HB THR A 53 1.602 7.880 -7.627 1.00 0.00 H new ATOM 0 HG1 THR A 53 3.854 7.184 -7.386 1.00 0.00 H new ATOM 0 HG21 THR A 53 3.512 9.447 -7.501 1.00 0.00 H new ATOM 0 HG22 THR A 53 2.035 10.109 -6.761 1.00 0.00 H new ATOM 0 HG23 THR A 53 3.342 9.482 -5.729 1.00 0.00 H new ATOM 733 N VAL A 54 2.364 6.583 -3.800 1.00 0.00 N ATOM 734 CA VAL A 54 3.085 6.445 -2.533 1.00 0.00 C ATOM 735 C VAL A 54 4.058 5.257 -2.580 1.00 0.00 C ATOM 736 O VAL A 54 3.639 4.116 -2.760 1.00 0.00 O ATOM 737 CB VAL A 54 2.112 6.254 -1.352 1.00 0.00 C ATOM 738 CG1 VAL A 54 2.868 6.209 -0.030 1.00 0.00 C ATOM 739 CG2 VAL A 54 1.068 7.361 -1.339 1.00 0.00 C ATOM 0 H VAL A 54 2.252 5.709 -4.314 1.00 0.00 H new ATOM 0 HA VAL A 54 3.648 7.367 -2.384 1.00 0.00 H new ATOM 0 HB VAL A 54 1.600 5.300 -1.480 1.00 0.00 H new ATOM 0 HG11 VAL A 54 2.161 6.074 0.789 1.00 0.00 H new ATOM 0 HG12 VAL A 54 3.573 5.378 -0.042 1.00 0.00 H new ATOM 0 HG13 VAL A 54 3.411 7.143 0.110 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.389 7.211 -0.499 1.00 0.00 H new ATOM 0 HG22 VAL A 54 1.563 8.327 -1.238 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.503 7.339 -2.271 1.00 0.00 H new ATOM 749 N PRO A 55 5.375 5.505 -2.424 1.00 0.00 N ATOM 750 CA PRO A 55 6.397 4.444 -2.457 1.00 0.00 C ATOM 751 C PRO A 55 6.256 3.440 -1.309 1.00 0.00 C ATOM 752 O PRO A 55 6.374 3.803 -0.138 1.00 0.00 O ATOM 753 CB PRO A 55 7.722 5.209 -2.325 1.00 0.00 C ATOM 754 CG PRO A 55 7.395 6.625 -2.655 1.00 0.00 C ATOM 755 CD PRO A 55 5.976 6.832 -2.213 1.00 0.00 C ATOM 0 HA PRO A 55 6.315 3.848 -3.366 1.00 0.00 H new ATOM 0 HB2 PRO A 55 8.126 5.124 -1.316 1.00 0.00 H new ATOM 0 HB3 PRO A 55 8.475 4.811 -3.005 1.00 0.00 H new ATOM 0 HG2 PRO A 55 8.068 7.311 -2.142 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.503 6.812 -3.723 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.918 7.142 -1.170 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.476 7.601 -2.802 1.00 0.00 H new ATOM 763 N LYS A 56 6.004 2.175 -1.653 1.00 0.00 N ATOM 764 CA LYS A 56 5.850 1.122 -0.648 1.00 0.00 C ATOM 765 C LYS A 56 7.108 0.269 -0.498 1.00 0.00 C ATOM 766 O LYS A 56 7.145 -0.640 0.330 1.00 0.00 O ATOM 767 CB LYS A 56 4.650 0.226 -0.972 1.00 0.00 C ATOM 768 CG LYS A 56 4.721 -0.466 -2.332 1.00 0.00 C ATOM 769 CD LYS A 56 5.738 -1.599 -2.364 1.00 0.00 C ATOM 770 CE LYS A 56 5.481 -2.618 -1.264 1.00 0.00 C ATOM 771 NZ LYS A 56 6.421 -3.771 -1.344 1.00 0.00 N ATOM 0 H LYS A 56 5.903 1.856 -2.617 1.00 0.00 H new ATOM 0 HA LYS A 56 5.677 1.626 0.303 1.00 0.00 H new ATOM 0 HB2 LYS A 56 4.562 -0.535 -0.196 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.742 0.828 -0.933 1.00 0.00 H new ATOM 0 HG2 LYS A 56 3.737 -0.860 -2.586 1.00 0.00 H new ATOM 0 HG3 LYS A 56 4.978 0.268 -3.096 1.00 0.00 H new ATOM 0 HD2 LYS A 56 5.701 -2.094 -3.334 1.00 0.00 H new ATOM 0 HD3 LYS A 56 6.742 -1.190 -2.253 1.00 0.00 H new ATOM 0 HE2 LYS A 56 5.580 -2.135 -0.292 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.455 -2.980 -1.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 6.213 -4.442 -0.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 6.309 -4.247 -2.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 7.399 -3.429 -1.249 1.00 0.00 H new ATOM 785 N GLY A 57 8.134 0.548 -1.302 1.00 0.00 N ATOM 786 CA GLY A 57 9.362 -0.232 -1.222 1.00 0.00 C ATOM 787 C GLY A 57 9.855 -0.380 0.207 1.00 0.00 C ATOM 788 O GLY A 57 10.543 -1.343 0.541 1.00 0.00 O ATOM 0 H GLY A 57 8.139 1.292 -2.000 1.00 0.00 H new ATOM 0 HA2 GLY A 57 9.192 -1.220 -1.650 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.135 0.247 -1.823 1.00 0.00 H new ATOM 792 N ILE A 58 9.475 0.570 1.049 1.00 0.00 N ATOM 793 CA ILE A 58 9.838 0.559 2.451 1.00 0.00 C ATOM 794 C ILE A 58 8.756 1.280 3.244 1.00 0.00 C ATOM 795 O ILE A 58 9.010 2.313 3.865 1.00 0.00 O ATOM 796 CB ILE A 58 11.199 1.243 2.717 1.00 0.00 C ATOM 797 CG1 ILE A 58 12.298 0.648 1.828 1.00 0.00 C ATOM 798 CG2 ILE A 58 11.572 1.123 4.190 1.00 0.00 C ATOM 799 CD1 ILE A 58 12.265 1.153 0.401 1.00 0.00 C ATOM 0 H ILE A 58 8.905 1.370 0.775 1.00 0.00 H new ATOM 0 HA ILE A 58 9.929 -0.482 2.761 1.00 0.00 H new ATOM 0 HB ILE A 58 11.105 2.300 2.467 1.00 0.00 H new ATOM 0 HG12 ILE A 58 13.270 0.879 2.264 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.201 -0.438 1.822 1.00 0.00 H new ATOM 0 HG21 ILE A 58 12.532 1.609 4.363 1.00 0.00 H new ATOM 0 HG22 ILE A 58 10.807 1.604 4.799 1.00 0.00 H new ATOM 0 HG23 ILE A 58 11.644 0.070 4.463 1.00 0.00 H new ATOM 0 HD11 ILE A 58 13.071 0.689 -0.168 1.00 0.00 H new ATOM 0 HD12 ILE A 58 11.307 0.899 -0.053 1.00 0.00 H new ATOM 0 HD13 ILE A 58 12.393 2.235 0.395 1.00 0.00 H new ATOM 811 N ALA A 59 7.535 0.752 3.191 1.00 0.00 N ATOM 812 CA ALA A 59 6.418 1.391 3.882 1.00 0.00 C ATOM 813 C ALA A 59 5.456 0.407 4.545 1.00 0.00 C ATOM 814 O ALA A 59 4.699 -0.290 3.871 1.00 0.00 O ATOM 815 CB ALA A 59 5.654 2.282 2.911 1.00 0.00 C ATOM 0 H ALA A 59 7.296 -0.102 2.686 1.00 0.00 H new ATOM 0 HA ALA A 59 6.854 1.982 4.687 1.00 0.00 H new ATOM 0 HB1 ALA A 59 4.822 2.757 3.431 1.00 0.00 H new ATOM 0 HB2 ALA A 59 6.322 3.049 2.519 1.00 0.00 H new ATOM 0 HB3 ALA A 59 5.271 1.679 2.088 1.00 0.00 H new ATOM 821 N VAL A 60 5.450 0.393 5.877 1.00 0.00 N ATOM 822 CA VAL A 60 4.541 -0.470 6.622 1.00 0.00 C ATOM 823 C VAL A 60 3.163 0.174 6.693 1.00 0.00 C ATOM 824 O VAL A 60 3.032 1.330 7.093 1.00 0.00 O ATOM 825 CB VAL A 60 5.044 -0.741 8.055 1.00 0.00 C ATOM 826 CG1 VAL A 60 5.165 0.557 8.837 1.00 0.00 C ATOM 827 CG2 VAL A 60 4.116 -1.715 8.768 1.00 0.00 C ATOM 0 H VAL A 60 6.061 0.967 6.458 1.00 0.00 H new ATOM 0 HA VAL A 60 4.490 -1.423 6.095 1.00 0.00 H new ATOM 0 HB VAL A 60 6.034 -1.192 7.993 1.00 0.00 H new ATOM 0 HG11 VAL A 60 5.521 0.343 9.845 1.00 0.00 H new ATOM 0 HG12 VAL A 60 5.871 1.219 8.336 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.190 1.041 8.892 1.00 0.00 H new ATOM 0 HG21 VAL A 60 4.485 -1.896 9.778 1.00 0.00 H new ATOM 0 HG22 VAL A 60 3.113 -1.291 8.818 1.00 0.00 H new ATOM 0 HG23 VAL A 60 4.085 -2.656 8.219 1.00 0.00 H new ATOM 837 N PHE A 61 2.137 -0.568 6.296 1.00 0.00 N ATOM 838 CA PHE A 61 0.783 -0.034 6.315 1.00 0.00 C ATOM 839 C PHE A 61 -0.257 -1.134 6.469 1.00 0.00 C ATOM 840 O PHE A 61 -0.026 -2.289 6.109 1.00 0.00 O ATOM 841 CB PHE A 61 0.520 0.779 5.044 1.00 0.00 C ATOM 842 CG PHE A 61 0.949 0.092 3.777 1.00 0.00 C ATOM 843 CD1 PHE A 61 0.418 -1.136 3.414 1.00 0.00 C ATOM 844 CD2 PHE A 61 1.892 0.680 2.947 1.00 0.00 C ATOM 845 CE1 PHE A 61 0.819 -1.763 2.247 1.00 0.00 C ATOM 846 CE2 PHE A 61 2.296 0.058 1.782 1.00 0.00 C ATOM 847 CZ PHE A 61 1.759 -1.164 1.431 1.00 0.00 C ATOM 0 H PHE A 61 2.215 -1.528 5.961 1.00 0.00 H new ATOM 0 HA PHE A 61 0.695 0.620 7.183 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -0.545 1.001 4.982 1.00 0.00 H new ATOM 0 HB3 PHE A 61 1.041 1.733 5.122 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -0.317 -1.609 4.049 1.00 0.00 H new ATOM 0 HD2 PHE A 61 2.316 1.637 3.215 1.00 0.00 H new ATOM 0 HE1 PHE A 61 0.398 -2.719 1.975 1.00 0.00 H new ATOM 0 HE2 PHE A 61 3.032 0.528 1.146 1.00 0.00 H new ATOM 0 HZ PHE A 61 2.073 -1.651 0.520 1.00 0.00 H new ATOM 857 N HIS A 62 -1.407 -0.754 7.012 1.00 0.00 N ATOM 858 CA HIS A 62 -2.505 -1.683 7.225 1.00 0.00 C ATOM 859 C HIS A 62 -3.738 -1.224 6.453 1.00 0.00 C ATOM 860 O HIS A 62 -4.008 -0.027 6.359 1.00 0.00 O ATOM 861 CB HIS A 62 -2.819 -1.783 8.719 1.00 0.00 C ATOM 862 CG HIS A 62 -1.681 -2.308 9.537 1.00 0.00 C ATOM 863 ND1 HIS A 62 -0.442 -1.703 9.578 1.00 0.00 N ATOM 864 CD2 HIS A 62 -1.598 -3.386 10.351 1.00 0.00 C ATOM 865 CE1 HIS A 62 0.353 -2.385 10.381 1.00 0.00 C ATOM 866 NE2 HIS A 62 -0.323 -3.411 10.864 1.00 0.00 N ATOM 0 H HIS A 62 -1.602 0.200 7.315 1.00 0.00 H new ATOM 0 HA HIS A 62 -2.214 -2.668 6.860 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -3.097 -0.797 9.090 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -3.684 -2.431 8.857 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -2.386 -4.094 10.559 1.00 0.00 H new ATOM 0 HE1 HIS A 62 1.382 -2.145 10.605 1.00 0.00 H new ATOM 0 HE2 HIS A 62 0.042 -4.109 11.512 1.00 0.00 H new ATOM 875 N PHE A 63 -4.477 -2.175 5.893 1.00 0.00 N ATOM 876 CA PHE A 63 -5.670 -1.847 5.122 1.00 0.00 C ATOM 877 C PHE A 63 -6.936 -2.128 5.923 1.00 0.00 C ATOM 878 O PHE A 63 -7.014 -3.112 6.657 1.00 0.00 O ATOM 879 CB PHE A 63 -5.696 -2.636 3.811 1.00 0.00 C ATOM 880 CG PHE A 63 -4.452 -2.472 2.982 1.00 0.00 C ATOM 881 CD1 PHE A 63 -3.229 -2.926 3.447 1.00 0.00 C ATOM 882 CD2 PHE A 63 -4.509 -1.870 1.734 1.00 0.00 C ATOM 883 CE1 PHE A 63 -2.086 -2.780 2.687 1.00 0.00 C ATOM 884 CE2 PHE A 63 -3.369 -1.723 0.968 1.00 0.00 C ATOM 885 CZ PHE A 63 -2.154 -2.178 1.445 1.00 0.00 C ATOM 0 H PHE A 63 -4.273 -3.172 5.958 1.00 0.00 H new ATOM 0 HA PHE A 63 -5.636 -0.782 4.894 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.835 -3.693 4.036 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.558 -2.319 3.224 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -3.169 -3.400 4.416 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -5.456 -1.512 1.357 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -1.138 -3.136 3.063 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -3.427 -1.253 -0.003 1.00 0.00 H new ATOM 0 HZ PHE A 63 -1.261 -2.063 0.849 1.00 0.00 H new ATOM 895 N ARG A 64 -7.926 -1.256 5.772 1.00 0.00 N ATOM 896 CA ARG A 64 -9.193 -1.404 6.475 1.00 0.00 C ATOM 897 C ARG A 64 -10.307 -1.785 5.507 1.00 0.00 C ATOM 898 O ARG A 64 -10.540 -1.097 4.511 1.00 0.00 O ATOM 899 CB ARG A 64 -9.554 -0.102 7.194 1.00 0.00 C ATOM 900 CG ARG A 64 -8.572 0.288 8.287 1.00 0.00 C ATOM 901 CD ARG A 64 -8.605 -0.697 9.443 1.00 0.00 C ATOM 902 NE ARG A 64 -9.927 -0.763 10.064 1.00 0.00 N ATOM 903 CZ ARG A 64 -10.211 -1.517 11.124 1.00 0.00 C ATOM 904 NH1 ARG A 64 -9.270 -2.263 11.688 1.00 0.00 N ATOM 905 NH2 ARG A 64 -11.440 -1.522 11.622 1.00 0.00 N ATOM 0 H ARG A 64 -7.874 -0.437 5.167 1.00 0.00 H new ATOM 0 HA ARG A 64 -9.083 -2.201 7.210 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -9.607 0.704 6.462 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -10.548 -0.202 7.630 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -7.564 0.332 7.874 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -8.810 1.287 8.652 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -8.322 -1.687 9.085 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -7.867 -0.405 10.190 1.00 0.00 H new ATOM 0 HE ARG A 64 -10.675 -0.199 9.662 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -8.323 -2.261 11.310 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -9.494 -2.838 12.500 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -12.166 -0.949 11.193 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -11.659 -2.099 12.434 1.00 0.00 H new ATOM 919 N THR A 65 -10.997 -2.882 5.804 1.00 0.00 N ATOM 920 CA THR A 65 -12.089 -3.348 4.958 1.00 0.00 C ATOM 921 C THR A 65 -13.439 -2.959 5.562 1.00 0.00 C ATOM 922 O THR A 65 -13.713 -3.264 6.727 1.00 0.00 O ATOM 923 CB THR A 65 -12.012 -4.864 4.780 1.00 0.00 C ATOM 924 OG1 THR A 65 -10.748 -5.245 4.266 1.00 0.00 O ATOM 925 CG2 THR A 65 -13.068 -5.408 3.843 1.00 0.00 C ATOM 0 H THR A 65 -10.819 -3.464 6.623 1.00 0.00 H new ATOM 0 HA THR A 65 -11.994 -2.873 3.982 1.00 0.00 H new ATOM 0 HB THR A 65 -12.177 -5.281 5.773 1.00 0.00 H new ATOM 0 HG1 THR A 65 -10.718 -6.219 4.161 1.00 0.00 H new ATOM 0 HG21 THR A 65 -12.959 -6.489 3.760 1.00 0.00 H new ATOM 0 HG22 THR A 65 -14.058 -5.172 4.234 1.00 0.00 H new ATOM 0 HG23 THR A 65 -12.950 -4.955 2.859 1.00 0.00 H new ATOM 933 N PRO A 66 -14.302 -2.278 4.779 1.00 0.00 N ATOM 934 CA PRO A 66 -15.623 -1.839 5.242 1.00 0.00 C ATOM 935 C PRO A 66 -16.437 -2.970 5.861 1.00 0.00 C ATOM 936 O PRO A 66 -17.319 -2.730 6.685 1.00 0.00 O ATOM 937 CB PRO A 66 -16.310 -1.314 3.971 1.00 0.00 C ATOM 938 CG PRO A 66 -15.451 -1.757 2.834 1.00 0.00 C ATOM 939 CD PRO A 66 -14.061 -1.876 3.386 1.00 0.00 C ATOM 0 HA PRO A 66 -15.537 -1.091 6.030 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -17.319 -1.714 3.878 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -16.399 -0.228 3.994 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -15.795 -2.711 2.434 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -15.485 -1.038 2.016 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -13.473 -2.618 2.846 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -13.518 -0.933 3.324 1.00 0.00 H new ATOM 947 N GLN A 67 -16.134 -4.202 5.470 1.00 0.00 N ATOM 948 CA GLN A 67 -16.836 -5.359 5.998 1.00 0.00 C ATOM 949 C GLN A 67 -16.531 -5.551 7.484 1.00 0.00 C ATOM 950 O GLN A 67 -17.211 -6.310 8.173 1.00 0.00 O ATOM 951 CB GLN A 67 -16.443 -6.607 5.208 1.00 0.00 C ATOM 952 CG GLN A 67 -16.989 -7.901 5.781 1.00 0.00 C ATOM 953 CD GLN A 67 -16.513 -9.111 5.007 1.00 0.00 C ATOM 954 OE1 GLN A 67 -17.017 -9.412 3.926 1.00 0.00 O ATOM 955 NE2 GLN A 67 -15.509 -9.786 5.545 1.00 0.00 N ATOM 0 H GLN A 67 -15.407 -4.423 4.789 1.00 0.00 H new ATOM 0 HA GLN A 67 -17.908 -5.193 5.894 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -16.795 -6.500 4.182 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -15.356 -6.671 5.167 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -16.682 -7.994 6.823 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -18.079 -7.870 5.771 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -15.124 -9.497 6.445 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -15.120 -10.595 5.060 1.00 0.00 H new ATOM 964 N GLY A 68 -15.504 -4.857 7.971 1.00 0.00 N ATOM 965 CA GLY A 68 -15.129 -4.967 9.367 1.00 0.00 C ATOM 966 C GLY A 68 -13.905 -5.834 9.566 1.00 0.00 C ATOM 967 O GLY A 68 -13.851 -6.638 10.496 1.00 0.00 O ATOM 0 H GLY A 68 -14.926 -4.221 7.421 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -14.936 -3.972 9.769 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -15.962 -5.383 9.933 1.00 0.00 H new ATOM 971 N GLU A 69 -12.917 -5.672 8.690 1.00 0.00 N ATOM 972 CA GLU A 69 -11.687 -6.454 8.781 1.00 0.00 C ATOM 973 C GLU A 69 -10.461 -5.548 8.814 1.00 0.00 C ATOM 974 O GLU A 69 -10.503 -4.412 8.342 1.00 0.00 O ATOM 975 CB GLU A 69 -11.586 -7.431 7.609 1.00 0.00 C ATOM 976 CG GLU A 69 -12.750 -8.407 7.527 1.00 0.00 C ATOM 977 CD GLU A 69 -12.881 -9.263 8.771 1.00 0.00 C ATOM 978 OE1 GLU A 69 -11.923 -9.999 9.089 1.00 0.00 O ATOM 979 OE2 GLU A 69 -13.941 -9.197 9.428 1.00 0.00 O ATOM 0 H GLU A 69 -12.943 -5.011 7.914 1.00 0.00 H new ATOM 0 HA GLU A 69 -11.719 -7.020 9.712 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -11.531 -6.865 6.679 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -10.656 -7.994 7.695 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -13.675 -7.851 7.374 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -12.618 -9.052 6.659 1.00 0.00 H new ATOM 986 N LEU A 70 -9.370 -6.062 9.374 1.00 0.00 N ATOM 987 CA LEU A 70 -8.128 -5.304 9.472 1.00 0.00 C ATOM 988 C LEU A 70 -6.971 -6.084 8.857 1.00 0.00 C ATOM 989 O LEU A 70 -6.569 -7.127 9.372 1.00 0.00 O ATOM 990 CB LEU A 70 -7.828 -4.977 10.941 1.00 0.00 C ATOM 991 CG LEU A 70 -6.622 -4.063 11.187 1.00 0.00 C ATOM 992 CD1 LEU A 70 -6.561 -3.652 12.651 1.00 0.00 C ATOM 993 CD2 LEU A 70 -5.325 -4.753 10.783 1.00 0.00 C ATOM 0 H LEU A 70 -9.321 -7.002 9.767 1.00 0.00 H new ATOM 0 HA LEU A 70 -8.245 -4.373 8.918 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -8.710 -4.508 11.377 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -7.666 -5.913 11.476 1.00 0.00 H new ATOM 0 HG LEU A 70 -6.742 -3.171 10.573 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -5.700 -3.003 12.811 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -7.473 -3.117 12.917 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -6.467 -4.541 13.275 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -4.484 -4.084 10.967 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -5.199 -5.663 11.369 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -5.362 -5.006 9.723 1.00 0.00 H new ATOM 1005 N VAL A 71 -6.437 -5.569 7.754 1.00 0.00 N ATOM 1006 CA VAL A 71 -5.322 -6.217 7.072 1.00 0.00 C ATOM 1007 C VAL A 71 -4.012 -5.489 7.361 1.00 0.00 C ATOM 1008 O VAL A 71 -4.013 -4.308 7.706 1.00 0.00 O ATOM 1009 CB VAL A 71 -5.547 -6.267 5.548 1.00 0.00 C ATOM 1010 CG1 VAL A 71 -4.408 -7.005 4.860 1.00 0.00 C ATOM 1011 CG2 VAL A 71 -6.884 -6.918 5.229 1.00 0.00 C ATOM 0 H VAL A 71 -6.758 -4.706 7.314 1.00 0.00 H new ATOM 0 HA VAL A 71 -5.262 -7.237 7.453 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.565 -5.245 5.169 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -4.587 -7.029 3.785 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -3.468 -6.491 5.060 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -4.352 -8.025 5.241 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -7.027 -6.945 4.149 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -6.897 -7.934 5.622 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -7.688 -6.342 5.687 1.00 0.00 H new ATOM 1021 N GLU A 72 -2.898 -6.200 7.223 1.00 0.00 N ATOM 1022 CA GLU A 72 -1.585 -5.615 7.475 1.00 0.00 C ATOM 1023 C GLU A 72 -0.589 -6.011 6.389 1.00 0.00 C ATOM 1024 O GLU A 72 -0.597 -7.145 5.908 1.00 0.00 O ATOM 1025 CB GLU A 72 -1.064 -6.059 8.843 1.00 0.00 C ATOM 1026 CG GLU A 72 -0.884 -7.563 8.966 1.00 0.00 C ATOM 1027 CD GLU A 72 -0.376 -7.980 10.333 1.00 0.00 C ATOM 1028 OE1 GLU A 72 -1.067 -7.698 11.334 1.00 0.00 O ATOM 1029 OE2 GLU A 72 0.713 -8.589 10.401 1.00 0.00 O ATOM 0 H GLU A 72 -2.877 -7.179 6.939 1.00 0.00 H new ATOM 0 HA GLU A 72 -1.692 -4.530 7.464 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -0.109 -5.570 9.035 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -1.756 -5.720 9.614 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -1.836 -8.056 8.770 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -0.185 -7.905 8.203 1.00 0.00 H new ATOM 1036 N ILE A 73 0.271 -5.070 6.012 1.00 0.00 N ATOM 1037 CA ILE A 73 1.279 -5.318 4.986 1.00 0.00 C ATOM 1038 C ILE A 73 2.559 -4.552 5.301 1.00 0.00 C ATOM 1039 O ILE A 73 2.530 -3.336 5.499 1.00 0.00 O ATOM 1040 CB ILE A 73 0.773 -4.908 3.589 1.00 0.00 C ATOM 1041 CG1 ILE A 73 -0.532 -5.631 3.257 1.00 0.00 C ATOM 1042 CG2 ILE A 73 1.829 -5.205 2.532 1.00 0.00 C ATOM 1043 CD1 ILE A 73 -0.382 -7.136 3.140 1.00 0.00 C ATOM 0 H ILE A 73 0.290 -4.128 6.402 1.00 0.00 H new ATOM 0 HA ILE A 73 1.484 -6.389 4.982 1.00 0.00 H new ATOM 0 HB ILE A 73 0.580 -3.835 3.594 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -1.268 -5.407 4.029 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -0.925 -5.240 2.319 1.00 0.00 H new ATOM 0 HG21 ILE A 73 1.456 -4.910 1.552 1.00 0.00 H new ATOM 0 HG22 ILE A 73 2.737 -4.646 2.758 1.00 0.00 H new ATOM 0 HG23 ILE A 73 2.051 -6.272 2.529 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -1.349 -7.581 2.903 1.00 0.00 H new ATOM 0 HD12 ILE A 73 0.329 -7.370 2.348 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -0.019 -7.540 4.085 1.00 0.00 H new ATOM 1055 N ASP A 74 3.678 -5.265 5.353 1.00 0.00 N ATOM 1056 CA ASP A 74 4.958 -4.638 5.652 1.00 0.00 C ATOM 1057 C ASP A 74 5.671 -4.198 4.377 1.00 0.00 C ATOM 1058 O ASP A 74 6.309 -4.998 3.694 1.00 0.00 O ATOM 1059 CB ASP A 74 5.846 -5.596 6.448 1.00 0.00 C ATOM 1060 CG ASP A 74 5.248 -5.954 7.794 1.00 0.00 C ATOM 1061 OD1 ASP A 74 5.028 -5.034 8.609 1.00 0.00 O ATOM 1062 OD2 ASP A 74 5.001 -7.155 8.034 1.00 0.00 O ATOM 0 H ASP A 74 3.725 -6.271 5.193 1.00 0.00 H new ATOM 0 HA ASP A 74 4.763 -3.750 6.254 1.00 0.00 H new ATOM 0 HB2 ASP A 74 6.004 -6.506 5.870 1.00 0.00 H new ATOM 0 HB3 ASP A 74 6.825 -5.140 6.598 1.00 0.00 H new ATOM 1067 N GLY A 75 5.560 -2.910 4.076 1.00 0.00 N ATOM 1068 CA GLY A 75 6.194 -2.346 2.901 1.00 0.00 C ATOM 1069 C GLY A 75 7.707 -2.378 2.979 1.00 0.00 C ATOM 1070 O GLY A 75 8.379 -2.107 1.989 1.00 0.00 O ATOM 0 H GLY A 75 5.034 -2.238 4.634 1.00 0.00 H new ATOM 0 HA2 GLY A 75 5.868 -2.896 2.018 1.00 0.00 H new ATOM 0 HA3 GLY A 75 5.863 -1.315 2.774 1.00 0.00 H new ATOM 1074 N ARG A 76 8.241 -2.654 4.166 1.00 0.00 N ATOM 1075 CA ARG A 76 9.679 -2.686 4.368 1.00 0.00 C ATOM 1076 C ARG A 76 10.230 -4.111 4.326 1.00 0.00 C ATOM 1077 O ARG A 76 11.356 -4.338 3.883 1.00 0.00 O ATOM 1078 CB ARG A 76 10.043 -2.026 5.702 1.00 0.00 C ATOM 1079 CG ARG A 76 11.530 -2.055 6.014 1.00 0.00 C ATOM 1080 CD ARG A 76 11.832 -1.395 7.351 1.00 0.00 C ATOM 1081 NE ARG A 76 11.408 0.003 7.379 1.00 0.00 N ATOM 1082 CZ ARG A 76 11.560 0.804 8.431 1.00 0.00 C ATOM 1083 NH1 ARG A 76 12.121 0.348 9.545 1.00 0.00 N ATOM 1084 NH2 ARG A 76 11.150 2.063 8.371 1.00 0.00 N ATOM 0 H ARG A 76 7.694 -2.859 5.002 1.00 0.00 H new ATOM 0 HA ARG A 76 10.135 -2.129 3.550 1.00 0.00 H new ATOM 0 HB2 ARG A 76 9.704 -0.990 5.689 1.00 0.00 H new ATOM 0 HB3 ARG A 76 9.503 -2.528 6.505 1.00 0.00 H new ATOM 0 HG2 ARG A 76 11.880 -3.087 6.029 1.00 0.00 H new ATOM 0 HG3 ARG A 76 12.079 -1.544 5.223 1.00 0.00 H new ATOM 0 HD2 ARG A 76 11.329 -1.943 8.148 1.00 0.00 H new ATOM 0 HD3 ARG A 76 12.902 -1.454 7.551 1.00 0.00 H new ATOM 0 HE ARG A 76 10.969 0.388 6.542 1.00 0.00 H new ATOM 0 HH11 ARG A 76 12.438 -0.620 9.597 1.00 0.00 H new ATOM 0 HH12 ARG A 76 12.235 0.966 10.348 1.00 0.00 H new ATOM 0 HH21 ARG A 76 10.718 2.418 7.518 1.00 0.00 H new ATOM 0 HH22 ARG A 76 11.267 2.676 9.178 1.00 0.00 H new