USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 319 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 17 CYS SG : rot -19:sc= 0.0134 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.676 X(o=-0.68,f=-0.67) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.263 X(o=-0.26,f=-0.18) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0475 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= -4.88! C(o=-4.9!,f=-5.5!) USER MOD Single : A 41 THR OG1 : rot 180:sc= -1.96 USER MOD Single : A 55 CYS SG : rot 180:sc= -0.991 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 140:sc= -1.39 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 17 -2.585 -8.036 3.615 1.00 0.00 N ATOM 27 CA CYS A 17 -2.603 -6.589 3.773 1.00 0.00 C ATOM 28 C CYS A 17 -1.480 -6.144 4.694 1.00 0.00 C ATOM 29 O CYS A 17 -1.314 -6.678 5.790 1.00 0.00 O ATOM 30 CB CYS A 17 -3.950 -6.103 4.317 1.00 0.00 C ATOM 31 SG CYS A 17 -4.703 -7.186 5.559 1.00 0.00 S ATOM 0 HA CYS A 17 -2.456 -6.146 2.788 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.814 -5.113 4.753 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.644 -5.992 3.484 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.169 -8.369 5.484 1.00 0.00 H new ATOM 37 N GLU A 18 -0.717 -5.161 4.248 1.00 0.00 N ATOM 38 CA GLU A 18 0.388 -4.638 5.038 1.00 0.00 C ATOM 39 C GLU A 18 0.282 -3.134 5.141 1.00 0.00 C ATOM 40 O GLU A 18 -0.192 -2.482 4.225 1.00 0.00 O ATOM 41 CB GLU A 18 1.731 -5.031 4.424 1.00 0.00 C ATOM 42 CG GLU A 18 2.934 -4.498 5.187 1.00 0.00 C ATOM 43 CD GLU A 18 4.252 -4.963 4.599 1.00 0.00 C ATOM 44 OE1 GLU A 18 4.619 -4.479 3.507 1.00 0.00 O ATOM 45 OE2 GLU A 18 4.916 -5.813 5.227 1.00 0.00 O ATOM 0 H GLU A 18 -0.841 -4.708 3.343 1.00 0.00 H new ATOM 0 HA GLU A 18 0.331 -5.070 6.037 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.794 -6.118 4.378 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.772 -4.665 3.398 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.905 -3.408 5.188 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.871 -4.819 6.227 1.00 0.00 H new ATOM 52 N LEU A 19 0.731 -2.587 6.252 1.00 0.00 N ATOM 53 CA LEU A 19 0.678 -1.141 6.448 1.00 0.00 C ATOM 54 C LEU A 19 1.802 -0.461 5.685 1.00 0.00 C ATOM 55 O LEU A 19 2.964 -0.856 5.775 1.00 0.00 O ATOM 56 CB LEU A 19 0.748 -0.748 7.927 1.00 0.00 C ATOM 57 CG LEU A 19 0.286 -1.811 8.927 1.00 0.00 C ATOM 58 CD1 LEU A 19 0.233 -1.230 10.332 1.00 0.00 C ATOM 59 CD2 LEU A 19 -1.074 -2.369 8.529 1.00 0.00 C ATOM 0 H LEU A 19 1.134 -3.110 7.030 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.285 -0.806 6.063 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.778 -0.479 8.163 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.144 0.147 8.074 1.00 0.00 H new ATOM 0 HG LEU A 19 1.007 -2.628 8.917 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.097 -1.998 11.031 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.225 -0.880 10.619 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.467 -0.394 10.354 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.384 -3.123 9.253 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.807 -1.562 8.509 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.006 -2.822 7.540 1.00 0.00 H new ATOM 71 N THR A 20 1.437 0.561 4.933 1.00 0.00 N ATOM 72 CA THR A 20 2.396 1.313 4.138 1.00 0.00 C ATOM 73 C THR A 20 2.088 2.802 4.178 1.00 0.00 C ATOM 74 O THR A 20 0.926 3.208 4.228 1.00 0.00 O ATOM 75 CB THR A 20 2.389 0.823 2.687 1.00 0.00 C ATOM 76 OG1 THR A 20 3.321 1.551 1.911 1.00 0.00 O ATOM 77 CG2 THR A 20 1.042 0.954 2.012 1.00 0.00 C ATOM 0 H THR A 20 0.476 0.893 4.855 1.00 0.00 H new ATOM 0 HA THR A 20 3.385 1.151 4.566 1.00 0.00 H new ATOM 0 HB THR A 20 2.650 -0.234 2.742 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.304 1.224 0.987 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.111 0.588 0.988 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.303 0.367 2.558 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.740 2.001 2.004 1.00 0.00 H new ATOM 85 N VAL A 21 3.135 3.611 4.138 1.00 0.00 N ATOM 86 CA VAL A 21 2.989 5.055 4.150 1.00 0.00 C ATOM 87 C VAL A 21 3.404 5.624 2.802 1.00 0.00 C ATOM 88 O VAL A 21 4.409 5.202 2.229 1.00 0.00 O ATOM 89 CB VAL A 21 3.843 5.709 5.255 1.00 0.00 C ATOM 90 CG1 VAL A 21 3.139 5.620 6.600 1.00 0.00 C ATOM 91 CG2 VAL A 21 5.225 5.075 5.326 1.00 0.00 C ATOM 0 H VAL A 21 4.101 3.287 4.097 1.00 0.00 H new ATOM 0 HA VAL A 21 1.941 5.277 4.351 1.00 0.00 H new ATOM 0 HB VAL A 21 3.970 6.762 5.004 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.758 6.087 7.366 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.180 6.136 6.544 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.973 4.573 6.855 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.806 5.555 6.114 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.127 4.012 5.545 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.734 5.203 4.371 1.00 0.00 H new ATOM 101 N VAL A 22 2.632 6.571 2.288 1.00 0.00 N ATOM 102 CA VAL A 22 2.941 7.166 1.004 1.00 0.00 C ATOM 103 C VAL A 22 4.004 8.247 1.124 1.00 0.00 C ATOM 104 O VAL A 22 3.871 9.187 1.909 1.00 0.00 O ATOM 105 CB VAL A 22 1.701 7.751 0.293 1.00 0.00 C ATOM 106 CG1 VAL A 22 1.092 6.712 -0.620 1.00 0.00 C ATOM 107 CG2 VAL A 22 0.658 8.278 1.272 1.00 0.00 C ATOM 0 H VAL A 22 1.794 6.939 2.739 1.00 0.00 H new ATOM 0 HA VAL A 22 3.324 6.347 0.395 1.00 0.00 H new ATOM 0 HB VAL A 22 2.037 8.604 -0.297 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.218 7.132 -1.118 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.825 6.410 -1.368 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.793 5.843 -0.034 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.192 8.677 0.718 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.322 7.466 1.917 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.097 9.068 1.882 1.00 0.00 H new ATOM 117 N LEU A 23 5.063 8.097 0.342 1.00 0.00 N ATOM 118 CA LEU A 23 6.165 9.044 0.351 1.00 0.00 C ATOM 119 C LEU A 23 5.804 10.343 -0.370 1.00 0.00 C ATOM 120 O LEU A 23 6.391 11.387 -0.095 1.00 0.00 O ATOM 121 CB LEU A 23 7.423 8.436 -0.285 1.00 0.00 C ATOM 122 CG LEU A 23 7.572 6.916 -0.148 1.00 0.00 C ATOM 123 CD1 LEU A 23 8.932 6.468 -0.659 1.00 0.00 C ATOM 124 CD2 LEU A 23 7.374 6.484 1.298 1.00 0.00 C ATOM 0 H LEU A 23 5.181 7.322 -0.311 1.00 0.00 H new ATOM 0 HA LEU A 23 6.370 9.276 1.396 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.429 8.689 -1.345 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.298 8.910 0.161 1.00 0.00 H new ATOM 0 HG LEU A 23 6.801 6.439 -0.754 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.022 5.387 -0.555 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.034 6.741 -1.709 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.717 6.955 -0.080 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.484 5.402 1.373 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.120 6.969 1.928 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.376 6.771 1.630 1.00 0.00 H new ATOM 136 N GLN A 24 4.856 10.281 -1.302 1.00 0.00 N ATOM 137 CA GLN A 24 4.451 11.460 -2.044 1.00 0.00 C ATOM 138 C GLN A 24 2.942 11.457 -2.285 1.00 0.00 C ATOM 139 O GLN A 24 2.330 10.395 -2.400 1.00 0.00 O ATOM 140 CB GLN A 24 5.249 11.534 -3.351 1.00 0.00 C ATOM 141 CG GLN A 24 4.759 10.643 -4.475 1.00 0.00 C ATOM 142 CD GLN A 24 5.040 11.226 -5.846 1.00 0.00 C ATOM 143 OE1 GLN A 24 4.128 11.667 -6.545 1.00 0.00 O ATOM 144 NE2 GLN A 24 6.310 11.233 -6.237 1.00 0.00 N ATOM 0 H GLN A 24 4.359 9.428 -1.557 1.00 0.00 H new ATOM 0 HA GLN A 24 4.670 12.355 -1.462 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.241 12.566 -3.701 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.287 11.278 -3.136 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.237 9.667 -4.394 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.686 10.483 -4.365 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.034 10.857 -5.625 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.561 11.615 -7.149 1.00 0.00 H new ATOM 153 N ASP A 25 2.346 12.642 -2.361 1.00 0.00 N ATOM 154 CA ASP A 25 0.906 12.743 -2.589 1.00 0.00 C ATOM 155 C ASP A 25 0.562 12.265 -3.990 1.00 0.00 C ATOM 156 O ASP A 25 1.333 12.437 -4.934 1.00 0.00 O ATOM 157 CB ASP A 25 0.345 14.173 -2.402 1.00 0.00 C ATOM 158 CG ASP A 25 1.315 15.171 -1.788 1.00 0.00 C ATOM 159 OD1 ASP A 25 1.420 15.208 -0.544 1.00 0.00 O ATOM 160 OD2 ASP A 25 1.968 15.912 -2.552 1.00 0.00 O ATOM 0 H ASP A 25 2.828 13.536 -2.270 1.00 0.00 H new ATOM 0 HA ASP A 25 0.441 12.110 -1.833 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.025 14.551 -3.373 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.543 14.119 -1.773 1.00 0.00 H new ATOM 165 N PHE A 26 -0.609 11.676 -4.106 1.00 0.00 N ATOM 166 CA PHE A 26 -1.101 11.169 -5.377 1.00 0.00 C ATOM 167 C PHE A 26 -2.595 11.340 -5.480 1.00 0.00 C ATOM 168 O PHE A 26 -3.292 11.368 -4.478 1.00 0.00 O ATOM 169 CB PHE A 26 -0.767 9.696 -5.555 1.00 0.00 C ATOM 170 CG PHE A 26 -1.045 9.189 -6.942 1.00 0.00 C ATOM 171 CD1 PHE A 26 -0.122 9.368 -7.959 1.00 0.00 C ATOM 172 CD2 PHE A 26 -2.233 8.530 -7.229 1.00 0.00 C ATOM 173 CE1 PHE A 26 -0.374 8.900 -9.234 1.00 0.00 C ATOM 174 CE2 PHE A 26 -2.490 8.061 -8.503 1.00 0.00 C ATOM 175 CZ PHE A 26 -1.560 8.246 -9.507 1.00 0.00 C ATOM 0 H PHE A 26 -1.249 11.533 -3.325 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.608 11.745 -6.160 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.286 9.538 -5.322 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.343 9.110 -4.839 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.806 9.880 -7.753 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.964 8.382 -6.448 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.356 9.045 -10.017 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.418 7.550 -8.714 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.759 7.880 -10.503 1.00 0.00 H new ATOM 185 N SER A 27 -3.084 11.442 -6.697 1.00 0.00 N ATOM 186 CA SER A 27 -4.485 11.577 -6.940 1.00 0.00 C ATOM 187 C SER A 27 -4.934 10.471 -7.881 1.00 0.00 C ATOM 188 O SER A 27 -4.239 10.142 -8.842 1.00 0.00 O ATOM 189 CB SER A 27 -4.759 12.933 -7.551 1.00 0.00 C ATOM 190 OG SER A 27 -3.646 13.395 -8.297 1.00 0.00 O ATOM 0 H SER A 27 -2.511 11.433 -7.541 1.00 0.00 H new ATOM 0 HA SER A 27 -5.038 11.495 -6.004 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.634 12.873 -8.198 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.994 13.649 -6.763 1.00 0.00 H new ATOM 0 HG SER A 27 -3.852 14.272 -8.682 1.00 0.00 H new ATOM 196 N ALA A 28 -6.073 9.880 -7.575 1.00 0.00 N ATOM 197 CA ALA A 28 -6.619 8.786 -8.354 1.00 0.00 C ATOM 198 C ALA A 28 -6.644 9.054 -9.851 1.00 0.00 C ATOM 199 O ALA A 28 -6.188 10.091 -10.334 1.00 0.00 O ATOM 200 CB ALA A 28 -8.018 8.473 -7.875 1.00 0.00 C ATOM 0 H ALA A 28 -6.648 10.147 -6.776 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.955 7.936 -8.201 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.428 7.650 -8.461 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -7.987 8.189 -6.823 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.649 9.354 -7.995 1.00 0.00 H new ATOM 206 N ALA A 29 -7.199 8.087 -10.574 1.00 0.00 N ATOM 207 CA ALA A 29 -7.317 8.154 -12.026 1.00 0.00 C ATOM 208 C ALA A 29 -7.885 6.847 -12.569 1.00 0.00 C ATOM 209 O ALA A 29 -8.597 6.839 -13.572 1.00 0.00 O ATOM 210 CB ALA A 29 -5.968 8.453 -12.673 1.00 0.00 C ATOM 0 H ALA A 29 -7.581 7.232 -10.168 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.999 8.967 -12.274 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.086 8.497 -13.756 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.594 9.410 -12.309 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.259 7.666 -12.417 1.00 0.00 H new ATOM 216 N HIS A 30 -7.561 5.738 -11.900 1.00 0.00 N ATOM 217 CA HIS A 30 -8.039 4.431 -12.325 1.00 0.00 C ATOM 218 C HIS A 30 -9.176 3.924 -11.439 1.00 0.00 C ATOM 219 O HIS A 30 -9.584 4.573 -10.470 1.00 0.00 O ATOM 220 CB HIS A 30 -6.896 3.414 -12.346 1.00 0.00 C ATOM 221 CG HIS A 30 -6.954 2.471 -13.507 1.00 0.00 C ATOM 222 ND1 HIS A 30 -6.898 1.100 -13.367 1.00 0.00 N ATOM 223 CD2 HIS A 30 -7.068 2.707 -14.836 1.00 0.00 C ATOM 224 CE1 HIS A 30 -6.973 0.534 -14.559 1.00 0.00 C ATOM 225 NE2 HIS A 30 -7.077 1.487 -15.466 1.00 0.00 N ATOM 0 H HIS A 30 -6.973 5.724 -11.067 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.429 4.547 -13.336 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.946 3.948 -12.370 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.915 2.839 -11.420 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -7.139 3.674 -15.311 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.953 -0.527 -14.757 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.152 1.341 -16.473 1.00 0.00 H new ATOM 234 N SER A 31 -9.682 2.752 -11.795 1.00 0.00 N ATOM 235 CA SER A 31 -10.791 2.111 -11.084 1.00 0.00 C ATOM 236 C SER A 31 -10.630 2.169 -9.568 1.00 0.00 C ATOM 237 O SER A 31 -11.352 2.896 -8.886 1.00 0.00 O ATOM 238 CB SER A 31 -10.925 0.654 -11.529 1.00 0.00 C ATOM 239 OG SER A 31 -11.760 0.544 -12.669 1.00 0.00 O ATOM 0 H SER A 31 -9.337 2.212 -12.589 1.00 0.00 H new ATOM 0 HA SER A 31 -11.694 2.667 -11.337 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.939 0.248 -11.756 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.336 0.058 -10.714 1.00 0.00 H new ATOM 0 HG SER A 31 -11.828 -0.397 -12.935 1.00 0.00 H new ATOM 245 N SER A 32 -9.697 1.388 -9.047 1.00 0.00 N ATOM 246 CA SER A 32 -9.465 1.342 -7.612 1.00 0.00 C ATOM 247 C SER A 32 -8.395 2.340 -7.177 1.00 0.00 C ATOM 248 O SER A 32 -7.559 2.023 -6.336 1.00 0.00 O ATOM 249 CB SER A 32 -9.065 -0.075 -7.191 1.00 0.00 C ATOM 250 OG SER A 32 -9.660 -0.427 -5.954 1.00 0.00 O ATOM 0 H SER A 32 -9.089 0.779 -9.595 1.00 0.00 H new ATOM 0 HA SER A 32 -10.396 1.620 -7.117 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.369 -0.786 -7.960 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.980 -0.140 -7.108 1.00 0.00 H new ATOM 0 HG SER A 32 -9.390 -1.337 -5.708 1.00 0.00 H new ATOM 256 N GLU A 33 -8.422 3.547 -7.747 1.00 0.00 N ATOM 257 CA GLU A 33 -7.459 4.573 -7.403 1.00 0.00 C ATOM 258 C GLU A 33 -8.065 5.591 -6.451 1.00 0.00 C ATOM 259 O GLU A 33 -9.282 5.775 -6.417 1.00 0.00 O ATOM 260 CB GLU A 33 -6.989 5.277 -8.666 1.00 0.00 C ATOM 261 CG GLU A 33 -5.773 4.638 -9.274 1.00 0.00 C ATOM 262 CD GLU A 33 -4.707 5.640 -9.680 1.00 0.00 C ATOM 263 OE1 GLU A 33 -5.058 6.655 -10.314 1.00 0.00 O ATOM 264 OE2 GLU A 33 -3.522 5.406 -9.362 1.00 0.00 O ATOM 0 H GLU A 33 -9.105 3.830 -8.449 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.613 4.097 -6.908 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.797 5.278 -9.398 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.768 6.319 -8.434 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.346 3.933 -8.560 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.073 4.062 -10.150 1.00 0.00 H new ATOM 271 N LEU A 34 -7.212 6.262 -5.691 1.00 0.00 N ATOM 272 CA LEU A 34 -7.667 7.267 -4.756 1.00 0.00 C ATOM 273 C LEU A 34 -6.584 8.304 -4.525 1.00 0.00 C ATOM 274 O LEU A 34 -5.424 8.089 -4.869 1.00 0.00 O ATOM 275 CB LEU A 34 -8.082 6.633 -3.434 1.00 0.00 C ATOM 276 CG LEU A 34 -7.364 5.341 -3.046 1.00 0.00 C ATOM 277 CD1 LEU A 34 -6.006 5.637 -2.446 1.00 0.00 C ATOM 278 CD2 LEU A 34 -8.208 4.578 -2.049 1.00 0.00 C ATOM 0 H LEU A 34 -6.201 6.125 -5.707 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.539 7.760 -5.186 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.924 7.363 -2.640 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.152 6.431 -3.473 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.218 4.740 -3.944 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.515 4.702 -2.178 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.396 6.172 -3.174 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.128 6.251 -1.554 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.698 3.656 -1.771 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.363 5.189 -1.160 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.172 4.338 -2.497 1.00 0.00 H new ATOM 290 N SER A 35 -6.969 9.426 -3.941 1.00 0.00 N ATOM 291 CA SER A 35 -6.040 10.485 -3.661 1.00 0.00 C ATOM 292 C SER A 35 -5.406 10.286 -2.303 1.00 0.00 C ATOM 293 O SER A 35 -6.087 10.170 -1.283 1.00 0.00 O ATOM 294 CB SER A 35 -6.725 11.841 -3.721 1.00 0.00 C ATOM 295 OG SER A 35 -8.057 11.766 -3.242 1.00 0.00 O ATOM 0 H SER A 35 -7.928 9.619 -3.653 1.00 0.00 H new ATOM 0 HA SER A 35 -5.261 10.459 -4.423 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.163 12.562 -3.127 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.725 12.206 -4.748 1.00 0.00 H new ATOM 0 HG SER A 35 -8.472 12.652 -3.291 1.00 0.00 H new ATOM 301 N ILE A 36 -4.095 10.249 -2.313 1.00 0.00 N ATOM 302 CA ILE A 36 -3.312 10.062 -1.110 1.00 0.00 C ATOM 303 C ILE A 36 -2.349 11.223 -0.924 1.00 0.00 C ATOM 304 O ILE A 36 -2.101 11.998 -1.848 1.00 0.00 O ATOM 305 CB ILE A 36 -2.515 8.736 -1.140 1.00 0.00 C ATOM 306 CG1 ILE A 36 -2.013 8.434 -2.565 1.00 0.00 C ATOM 307 CG2 ILE A 36 -3.360 7.588 -0.592 1.00 0.00 C ATOM 308 CD1 ILE A 36 -3.071 7.904 -3.512 1.00 0.00 C ATOM 0 H ILE A 36 -3.536 10.348 -3.160 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.010 10.020 -0.274 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.641 8.843 -0.497 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.591 9.346 -2.987 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -1.203 7.707 -2.503 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.782 6.664 -0.622 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -3.645 7.805 0.437 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.257 7.474 -1.200 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.625 7.721 -4.490 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.478 6.973 -3.118 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.872 8.637 -3.610 1.00 0.00 H new ATOM 320 N GLN A 37 -1.827 11.346 0.280 1.00 0.00 N ATOM 321 CA GLN A 37 -0.910 12.407 0.621 1.00 0.00 C ATOM 322 C GLN A 37 0.333 11.871 1.319 1.00 0.00 C ATOM 323 O GLN A 37 0.284 10.870 2.028 1.00 0.00 O ATOM 324 CB GLN A 37 -1.619 13.414 1.513 1.00 0.00 C ATOM 325 CG GLN A 37 -2.259 14.560 0.747 1.00 0.00 C ATOM 326 CD GLN A 37 -3.721 14.762 1.101 1.00 0.00 C ATOM 327 OE1 GLN A 37 -4.601 14.100 0.553 1.00 0.00 O ATOM 328 NE2 GLN A 37 -3.984 15.681 2.023 1.00 0.00 N ATOM 0 H GLN A 37 -2.030 10.709 1.050 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.585 12.891 -0.300 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.388 12.899 2.089 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.904 13.820 2.228 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.710 15.479 0.952 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.172 14.369 -0.323 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -3.222 16.207 2.451 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.948 15.861 2.303 1.00 0.00 H new ATOM 337 N VAL A 38 1.442 12.561 1.115 1.00 0.00 N ATOM 338 CA VAL A 38 2.712 12.182 1.717 1.00 0.00 C ATOM 339 C VAL A 38 2.641 12.237 3.246 1.00 0.00 C ATOM 340 O VAL A 38 2.351 13.286 3.821 1.00 0.00 O ATOM 341 CB VAL A 38 3.837 13.127 1.238 1.00 0.00 C ATOM 342 CG1 VAL A 38 3.479 14.574 1.532 1.00 0.00 C ATOM 343 CG2 VAL A 38 5.176 12.769 1.875 1.00 0.00 C ATOM 0 H VAL A 38 1.489 13.396 0.531 1.00 0.00 H new ATOM 0 HA VAL A 38 2.927 11.159 1.407 1.00 0.00 H new ATOM 0 HB VAL A 38 3.937 13.003 0.160 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.283 15.225 1.188 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.556 14.833 1.014 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.341 14.704 2.605 1.00 0.00 H new ATOM 0 HG21 VAL A 38 5.944 13.454 1.516 1.00 0.00 H new ATOM 0 HG22 VAL A 38 5.096 12.849 2.959 1.00 0.00 H new ATOM 0 HG23 VAL A 38 5.446 11.748 1.606 1.00 0.00 H new ATOM 353 N GLY A 39 2.946 11.118 3.900 1.00 0.00 N ATOM 354 CA GLY A 39 2.948 11.092 5.354 1.00 0.00 C ATOM 355 C GLY A 39 1.876 10.219 5.968 1.00 0.00 C ATOM 356 O GLY A 39 2.035 9.741 7.093 1.00 0.00 O ATOM 0 H GLY A 39 3.190 10.234 3.453 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.922 10.744 5.697 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.825 12.110 5.723 1.00 0.00 H new ATOM 360 N GLN A 40 0.780 10.021 5.258 1.00 0.00 N ATOM 361 CA GLN A 40 -0.308 9.220 5.772 1.00 0.00 C ATOM 362 C GLN A 40 0.007 7.733 5.732 1.00 0.00 C ATOM 363 O GLN A 40 0.956 7.299 5.078 1.00 0.00 O ATOM 364 CB GLN A 40 -1.582 9.521 5.004 1.00 0.00 C ATOM 365 CG GLN A 40 -1.624 8.907 3.631 1.00 0.00 C ATOM 366 CD GLN A 40 -2.858 9.299 2.846 1.00 0.00 C ATOM 367 OE1 GLN A 40 -3.178 10.481 2.719 1.00 0.00 O ATOM 368 NE2 GLN A 40 -3.559 8.307 2.314 1.00 0.00 N ATOM 0 H GLN A 40 0.623 10.404 4.326 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.450 9.486 6.819 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.435 9.161 5.579 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.693 10.601 4.912 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.736 9.209 3.076 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.588 7.821 3.723 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.257 7.342 2.445 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.400 8.509 1.774 1.00 0.00 H new ATOM 377 N THR A 41 -0.817 6.961 6.422 1.00 0.00 N ATOM 378 CA THR A 41 -0.655 5.515 6.458 1.00 0.00 C ATOM 379 C THR A 41 -1.890 4.803 5.947 1.00 0.00 C ATOM 380 O THR A 41 -2.996 4.990 6.454 1.00 0.00 O ATOM 381 CB THR A 41 -0.341 4.986 7.872 1.00 0.00 C ATOM 382 OG1 THR A 41 0.979 5.324 8.255 1.00 0.00 O ATOM 383 CG2 THR A 41 -0.488 3.461 7.995 1.00 0.00 C ATOM 0 H THR A 41 -1.606 7.311 6.966 1.00 0.00 H new ATOM 0 HA THR A 41 0.193 5.304 5.807 1.00 0.00 H new ATOM 0 HB THR A 41 -1.073 5.460 8.526 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.156 4.980 9.155 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.253 3.154 9.014 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.512 3.174 7.756 1.00 0.00 H new ATOM 0 HG23 THR A 41 0.197 2.972 7.302 1.00 0.00 H new ATOM 391 N VAL A 42 -1.663 3.922 5.008 1.00 0.00 N ATOM 392 CA VAL A 42 -2.705 3.090 4.486 1.00 0.00 C ATOM 393 C VAL A 42 -2.098 1.727 4.170 1.00 0.00 C ATOM 394 O VAL A 42 -0.938 1.620 3.777 1.00 0.00 O ATOM 395 CB VAL A 42 -3.454 3.746 3.281 1.00 0.00 C ATOM 396 CG1 VAL A 42 -3.492 2.840 2.085 1.00 0.00 C ATOM 397 CG2 VAL A 42 -4.880 4.123 3.677 1.00 0.00 C ATOM 0 H VAL A 42 -0.748 3.764 4.586 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.490 2.960 5.231 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.899 4.644 3.011 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.021 3.335 1.271 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.474 2.611 1.770 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.008 1.916 2.345 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -5.386 4.578 2.826 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -5.421 3.228 3.984 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.852 4.832 4.504 1.00 0.00 H new ATOM 407 N GLU A 43 -2.889 0.703 4.389 1.00 0.00 N ATOM 408 CA GLU A 43 -2.450 -0.661 4.178 1.00 0.00 C ATOM 409 C GLU A 43 -2.463 -1.056 2.706 1.00 0.00 C ATOM 410 O GLU A 43 -3.495 -0.998 2.045 1.00 0.00 O ATOM 411 CB GLU A 43 -3.347 -1.613 4.965 1.00 0.00 C ATOM 412 CG GLU A 43 -4.799 -1.584 4.510 1.00 0.00 C ATOM 413 CD GLU A 43 -5.706 -2.415 5.396 1.00 0.00 C ATOM 414 OE1 GLU A 43 -5.428 -2.505 6.610 1.00 0.00 O ATOM 415 OE2 GLU A 43 -6.691 -2.978 4.875 1.00 0.00 O ATOM 0 H GLU A 43 -3.851 0.788 4.717 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.420 -0.729 4.527 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.963 -2.628 4.867 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.300 -1.355 6.023 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.152 -0.553 4.501 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.862 -1.952 3.486 1.00 0.00 H new ATOM 422 N LEU A 44 -1.307 -1.485 2.204 1.00 0.00 N ATOM 423 CA LEU A 44 -1.187 -1.913 0.831 1.00 0.00 C ATOM 424 C LEU A 44 -1.894 -3.230 0.609 1.00 0.00 C ATOM 425 O LEU A 44 -1.971 -4.082 1.508 1.00 0.00 O ATOM 426 CB LEU A 44 0.261 -2.035 0.386 1.00 0.00 C ATOM 427 CG LEU A 44 1.191 -2.848 1.293 1.00 0.00 C ATOM 428 CD1 LEU A 44 0.977 -4.338 1.067 1.00 0.00 C ATOM 429 CD2 LEU A 44 2.640 -2.471 1.031 1.00 0.00 C ATOM 0 H LEU A 44 -0.441 -1.542 2.739 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.661 -1.140 0.227 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.276 -2.484 -0.607 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.673 -1.031 0.288 1.00 0.00 H new ATOM 0 HG LEU A 44 0.957 -2.620 2.333 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.644 -4.904 1.717 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.057 -4.596 1.295 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.191 -4.583 0.027 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.291 -3.055 1.681 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.887 -2.678 -0.010 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.782 -1.410 1.234 1.00 0.00 H new ATOM 441 N LEU A 45 -2.409 -3.368 -0.602 1.00 0.00 N ATOM 442 CA LEU A 45 -3.138 -4.560 -1.008 1.00 0.00 C ATOM 443 C LEU A 45 -2.186 -5.716 -1.302 1.00 0.00 C ATOM 444 O LEU A 45 -2.280 -6.773 -0.683 1.00 0.00 O ATOM 445 CB LEU A 45 -4.009 -4.265 -2.237 1.00 0.00 C ATOM 446 CG LEU A 45 -4.720 -2.904 -2.240 1.00 0.00 C ATOM 447 CD1 LEU A 45 -5.184 -2.543 -3.644 1.00 0.00 C ATOM 448 CD2 LEU A 45 -5.902 -2.920 -1.292 1.00 0.00 C ATOM 0 H LEU A 45 -2.334 -2.658 -1.331 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.784 -4.854 -0.181 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.383 -4.329 -3.127 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.763 -5.048 -2.321 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.009 -2.150 -1.903 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.685 -1.575 -3.624 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.323 -2.492 -4.310 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.877 -3.303 -4.005 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.394 -1.947 -1.307 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.609 -3.689 -1.605 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.555 -3.135 -0.281 1.00 0.00 H new ATOM 460 N GLU A 46 -1.273 -5.525 -2.255 1.00 0.00 N ATOM 461 CA GLU A 46 -0.333 -6.557 -2.613 1.00 0.00 C ATOM 462 C GLU A 46 1.103 -6.017 -2.595 1.00 0.00 C ATOM 463 O GLU A 46 1.396 -5.028 -1.922 1.00 0.00 O ATOM 464 CB GLU A 46 -0.713 -7.127 -3.985 1.00 0.00 C ATOM 465 CG GLU A 46 -0.312 -6.261 -5.172 1.00 0.00 C ATOM 466 CD GLU A 46 -1.068 -6.624 -6.436 1.00 0.00 C ATOM 467 OE1 GLU A 46 -2.174 -6.082 -6.643 1.00 0.00 O ATOM 468 OE2 GLU A 46 -0.556 -7.454 -7.215 1.00 0.00 O ATOM 0 H GLU A 46 -1.174 -4.660 -2.786 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.374 -7.362 -1.879 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.250 -8.107 -4.096 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.792 -7.279 -4.013 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -0.494 -5.214 -4.932 1.00 0.00 H new ATOM 0 HG3 GLU A 46 0.758 -6.366 -5.349 1.00 0.00 H new ATOM 577 N GLY A 53 8.520 -2.033 -8.370 1.00 0.00 N ATOM 578 CA GLY A 53 8.537 -0.590 -8.310 1.00 0.00 C ATOM 579 C GLY A 53 7.187 0.005 -7.983 1.00 0.00 C ATOM 580 O GLY A 53 7.082 1.203 -7.758 1.00 0.00 O ATOM 0 HA2 GLY A 53 9.259 -0.272 -7.558 1.00 0.00 H new ATOM 0 HA3 GLY A 53 8.879 -0.196 -9.267 1.00 0.00 H new ATOM 584 N TRP A 54 6.156 -0.827 -7.994 1.00 0.00 N ATOM 585 CA TRP A 54 4.800 -0.399 -7.723 1.00 0.00 C ATOM 586 C TRP A 54 4.296 -0.840 -6.338 1.00 0.00 C ATOM 587 O TRP A 54 4.845 -1.754 -5.724 1.00 0.00 O ATOM 588 CB TRP A 54 3.882 -0.934 -8.820 1.00 0.00 C ATOM 589 CG TRP A 54 3.276 -2.282 -8.537 1.00 0.00 C ATOM 590 CD1 TRP A 54 3.878 -3.354 -7.947 1.00 0.00 C ATOM 591 CD2 TRP A 54 1.935 -2.671 -8.808 1.00 0.00 C ATOM 592 NE1 TRP A 54 2.986 -4.400 -7.853 1.00 0.00 N ATOM 593 CE2 TRP A 54 1.785 -4.001 -8.379 1.00 0.00 C ATOM 594 CE3 TRP A 54 0.853 -2.016 -9.380 1.00 0.00 C ATOM 595 CZ2 TRP A 54 0.582 -4.689 -8.509 1.00 0.00 C ATOM 596 CZ3 TRP A 54 -0.343 -2.695 -9.510 1.00 0.00 C ATOM 597 CH2 TRP A 54 -0.471 -4.023 -9.078 1.00 0.00 C ATOM 0 H TRP A 54 6.242 -1.824 -8.193 1.00 0.00 H new ATOM 0 HA TRP A 54 4.791 0.691 -7.717 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.077 -0.217 -8.982 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.448 -0.994 -9.750 1.00 0.00 H new ATOM 0 HD1 TRP A 54 4.902 -3.379 -7.604 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.186 -5.319 -7.458 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.945 -0.994 -9.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.482 -5.711 -8.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.193 -2.195 -9.951 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.417 -4.530 -9.196 1.00 0.00 H new ATOM 608 N CYS A 55 3.219 -0.196 -5.882 1.00 0.00 N ATOM 609 CA CYS A 55 2.599 -0.533 -4.600 1.00 0.00 C ATOM 610 C CYS A 55 1.159 -0.042 -4.540 1.00 0.00 C ATOM 611 O CYS A 55 0.748 0.847 -5.280 1.00 0.00 O ATOM 612 CB CYS A 55 3.389 0.009 -3.415 1.00 0.00 C ATOM 613 SG CYS A 55 3.614 -1.182 -2.074 1.00 0.00 S ATOM 0 H CYS A 55 2.758 0.563 -6.383 1.00 0.00 H new ATOM 0 HA CYS A 55 2.603 -1.621 -4.529 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.368 0.337 -3.764 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.879 0.889 -3.024 1.00 0.00 H new ATOM 0 HG CYS A 55 4.298 -0.632 -1.115 1.00 0.00 H new ATOM 619 N LEU A 56 0.387 -0.665 -3.677 1.00 0.00 N ATOM 620 CA LEU A 56 -1.018 -0.336 -3.522 1.00 0.00 C ATOM 621 C LEU A 56 -1.313 0.265 -2.154 1.00 0.00 C ATOM 622 O LEU A 56 -0.542 0.086 -1.214 1.00 0.00 O ATOM 623 CB LEU A 56 -1.831 -1.599 -3.724 1.00 0.00 C ATOM 624 CG LEU A 56 -2.059 -2.014 -5.183 1.00 0.00 C ATOM 625 CD1 LEU A 56 -0.822 -1.760 -6.044 1.00 0.00 C ATOM 626 CD2 LEU A 56 -2.436 -3.479 -5.251 1.00 0.00 C ATOM 0 H LEU A 56 0.712 -1.412 -3.063 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.287 0.415 -4.265 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.332 -2.418 -3.206 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.802 -1.465 -3.247 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.873 -1.405 -5.577 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -1.024 -2.067 -7.070 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.577 -0.698 -6.024 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.018 -2.334 -5.652 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.596 -3.766 -6.290 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.632 -4.082 -4.828 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.352 -3.646 -4.683 1.00 0.00 H new ATOM 638 N VAL A 57 -2.429 0.987 -2.048 1.00 0.00 N ATOM 639 CA VAL A 57 -2.803 1.608 -0.781 1.00 0.00 C ATOM 640 C VAL A 57 -4.303 1.451 -0.491 1.00 0.00 C ATOM 641 O VAL A 57 -5.134 1.920 -1.251 1.00 0.00 O ATOM 642 CB VAL A 57 -2.444 3.121 -0.782 1.00 0.00 C ATOM 643 CG1 VAL A 57 -1.022 3.340 -0.278 1.00 0.00 C ATOM 644 CG2 VAL A 57 -2.628 3.746 -2.154 1.00 0.00 C ATOM 0 H VAL A 57 -3.081 1.154 -2.814 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.241 1.096 -0.000 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.135 3.618 -0.101 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.793 4.406 -0.287 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.934 2.959 0.739 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.321 2.812 -0.925 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.366 4.803 -2.110 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -1.982 3.242 -2.873 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.668 3.642 -2.465 1.00 0.00 H new ATOM 816 N GLY A 68 -6.183 1.923 -3.468 1.00 0.00 N ATOM 817 CA GLY A 68 -5.449 2.769 -4.396 1.00 0.00 C ATOM 818 C GLY A 68 -4.281 2.084 -5.070 1.00 0.00 C ATOM 819 O GLY A 68 -3.917 0.960 -4.724 1.00 0.00 O ATOM 0 HA2 GLY A 68 -6.136 3.129 -5.162 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.082 3.644 -3.860 1.00 0.00 H new ATOM 823 N LEU A 69 -3.690 2.784 -6.035 1.00 0.00 N ATOM 824 CA LEU A 69 -2.549 2.268 -6.776 1.00 0.00 C ATOM 825 C LEU A 69 -1.575 3.375 -7.153 1.00 0.00 C ATOM 826 O LEU A 69 -1.963 4.415 -7.686 1.00 0.00 O ATOM 827 CB LEU A 69 -3.012 1.536 -8.030 1.00 0.00 C ATOM 828 CG LEU A 69 -3.227 0.044 -7.833 1.00 0.00 C ATOM 829 CD1 LEU A 69 -4.617 -0.238 -7.274 1.00 0.00 C ATOM 830 CD2 LEU A 69 -2.999 -0.700 -9.139 1.00 0.00 C ATOM 0 H LEU A 69 -3.987 3.717 -6.321 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.028 1.568 -6.123 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.943 1.984 -8.376 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -2.274 1.685 -8.818 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.500 -0.316 -7.104 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.745 -1.312 -7.142 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.730 0.261 -6.312 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -5.371 0.135 -7.968 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.157 -1.767 -8.982 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -3.699 -0.337 -9.892 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -1.978 -0.530 -9.481 1.00 0.00 H new ATOM 842 N VAL A 70 -0.305 3.126 -6.875 1.00 0.00 N ATOM 843 CA VAL A 70 0.762 4.069 -7.178 1.00 0.00 C ATOM 844 C VAL A 70 2.080 3.320 -7.188 1.00 0.00 C ATOM 845 O VAL A 70 2.115 2.145 -6.828 1.00 0.00 O ATOM 846 CB VAL A 70 0.842 5.232 -6.153 1.00 0.00 C ATOM 847 CG1 VAL A 70 0.140 6.463 -6.697 1.00 0.00 C ATOM 848 CG2 VAL A 70 0.263 4.835 -4.796 1.00 0.00 C ATOM 0 H VAL A 70 0.016 2.265 -6.433 1.00 0.00 H new ATOM 0 HA VAL A 70 0.550 4.512 -8.151 1.00 0.00 H new ATOM 0 HB VAL A 70 1.895 5.466 -5.999 1.00 0.00 H new ATOM 0 HG11 VAL A 70 0.204 7.270 -5.968 1.00 0.00 H new ATOM 0 HG12 VAL A 70 0.618 6.774 -7.626 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -0.907 6.230 -6.889 1.00 0.00 H new ATOM 0 HG21 VAL A 70 0.338 5.677 -4.108 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -0.784 4.556 -4.915 1.00 0.00 H new ATOM 0 HG23 VAL A 70 0.821 3.988 -4.396 1.00 0.00 H new ATOM 858 N PRO A 71 3.194 3.957 -7.572 1.00 0.00 N ATOM 859 CA PRO A 71 4.458 3.286 -7.569 1.00 0.00 C ATOM 860 C PRO A 71 5.119 3.372 -6.205 1.00 0.00 C ATOM 861 O PRO A 71 4.890 4.310 -5.445 1.00 0.00 O ATOM 862 CB PRO A 71 5.268 4.007 -8.634 1.00 0.00 C ATOM 863 CG PRO A 71 4.633 5.361 -8.781 1.00 0.00 C ATOM 864 CD PRO A 71 3.328 5.348 -8.007 1.00 0.00 C ATOM 0 HA PRO A 71 4.367 2.220 -7.778 1.00 0.00 H new ATOM 0 HB2 PRO A 71 6.313 4.095 -8.338 1.00 0.00 H new ATOM 0 HB3 PRO A 71 5.249 3.461 -9.577 1.00 0.00 H new ATOM 0 HG2 PRO A 71 5.296 6.137 -8.399 1.00 0.00 H new ATOM 0 HG3 PRO A 71 4.452 5.586 -9.832 1.00 0.00 H new ATOM 0 HD2 PRO A 71 3.359 6.031 -7.158 1.00 0.00 H new ATOM 0 HD3 PRO A 71 2.489 5.654 -8.632 1.00 0.00 H new ATOM 872 N SER A 72 5.929 2.374 -5.901 1.00 0.00 N ATOM 873 CA SER A 72 6.638 2.288 -4.628 1.00 0.00 C ATOM 874 C SER A 72 7.324 3.607 -4.275 1.00 0.00 C ATOM 875 O SER A 72 7.527 3.914 -3.103 1.00 0.00 O ATOM 876 CB SER A 72 7.671 1.161 -4.673 1.00 0.00 C ATOM 877 OG SER A 72 8.317 1.011 -3.421 1.00 0.00 O ATOM 0 H SER A 72 6.117 1.594 -6.531 1.00 0.00 H new ATOM 0 HA SER A 72 5.901 2.074 -3.854 1.00 0.00 H new ATOM 0 HB2 SER A 72 7.182 0.226 -4.948 1.00 0.00 H new ATOM 0 HB3 SER A 72 8.411 1.373 -5.445 1.00 0.00 H new ATOM 0 HG SER A 72 8.971 0.283 -3.476 1.00 0.00 H new ATOM 883 N SER A 73 7.665 4.393 -5.295 1.00 0.00 N ATOM 884 CA SER A 73 8.307 5.682 -5.079 1.00 0.00 C ATOM 885 C SER A 73 7.422 6.580 -4.219 1.00 0.00 C ATOM 886 O SER A 73 7.918 7.387 -3.431 1.00 0.00 O ATOM 887 CB SER A 73 8.600 6.363 -6.418 1.00 0.00 C ATOM 888 OG SER A 73 9.819 5.898 -6.971 1.00 0.00 O ATOM 0 H SER A 73 7.507 4.158 -6.275 1.00 0.00 H new ATOM 0 HA SER A 73 9.249 5.514 -4.557 1.00 0.00 H new ATOM 0 HB2 SER A 73 7.784 6.169 -7.114 1.00 0.00 H new ATOM 0 HB3 SER A 73 8.649 7.443 -6.277 1.00 0.00 H new ATOM 0 HG SER A 73 9.982 6.347 -7.827 1.00 0.00 H new ATOM 894 N THR A 74 6.106 6.428 -4.370 1.00 0.00 N ATOM 895 CA THR A 74 5.146 7.211 -3.610 1.00 0.00 C ATOM 896 C THR A 74 4.613 6.422 -2.420 1.00 0.00 C ATOM 897 O THR A 74 3.845 6.950 -1.623 1.00 0.00 O ATOM 898 CB THR A 74 3.987 7.616 -4.510 1.00 0.00 C ATOM 899 OG1 THR A 74 2.977 6.627 -4.526 1.00 0.00 O ATOM 900 CG2 THR A 74 4.410 7.857 -5.932 1.00 0.00 C ATOM 0 H THR A 74 5.684 5.763 -5.018 1.00 0.00 H new ATOM 0 HA THR A 74 5.653 8.100 -3.235 1.00 0.00 H new ATOM 0 HB THR A 74 3.608 8.546 -4.087 1.00 0.00 H new ATOM 0 HG1 THR A 74 2.097 7.058 -4.513 1.00 0.00 H new ATOM 0 HG21 THR A 74 3.542 8.143 -6.526 1.00 0.00 H new ATOM 0 HG22 THR A 74 5.149 8.658 -5.961 1.00 0.00 H new ATOM 0 HG23 THR A 74 4.846 6.946 -6.341 1.00 0.00 H new ATOM 908 N LEU A 75 5.014 5.162 -2.317 1.00 0.00 N ATOM 909 CA LEU A 75 4.589 4.297 -1.251 1.00 0.00 C ATOM 910 C LEU A 75 5.795 3.823 -0.455 1.00 0.00 C ATOM 911 O LEU A 75 6.930 4.213 -0.723 1.00 0.00 O ATOM 912 CB LEU A 75 3.835 3.104 -1.833 1.00 0.00 C ATOM 913 CG LEU A 75 2.578 3.474 -2.635 1.00 0.00 C ATOM 914 CD1 LEU A 75 2.733 3.098 -4.108 1.00 0.00 C ATOM 915 CD2 LEU A 75 1.332 2.814 -2.047 1.00 0.00 C ATOM 0 H LEU A 75 5.648 4.718 -2.981 1.00 0.00 H new ATOM 0 HA LEU A 75 3.925 4.845 -0.582 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.511 2.543 -2.479 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.548 2.439 -1.018 1.00 0.00 H new ATOM 0 HG LEU A 75 2.456 4.555 -2.568 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.828 3.372 -4.651 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.585 3.630 -4.532 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.897 2.024 -4.194 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.459 3.095 -2.636 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.450 1.731 -2.067 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.197 3.145 -1.017 1.00 0.00 H new