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 -22:sc= 0.00691 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.05 X(o=-1.1,f=-0.62) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -1.64 X(o=-1.6,f=-1.7) 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= 0.0614 USER MOD Single : A 37 GLN : amide:sc= -0.173 K(o=-0.17,f=-1.2!) USER MOD Single : A 40 GLN : amide:sc= -1.58! C(o=-1.6!,f=-5.2!) USER MOD Single : A 41 THR OG1 : rot 180:sc= -2.33! USER MOD Single : A 55 CYS SG : rot 180:sc= -0.16 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= -0.27 USER MOD Single : A 74 THR OG1 : rot 90:sc= -1.3 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 17 -2.186 -8.074 3.456 1.00 0.00 N ATOM 27 CA CYS A 17 -2.139 -6.625 3.574 1.00 0.00 C ATOM 28 C CYS A 17 -1.037 -6.209 4.535 1.00 0.00 C ATOM 29 O CYS A 17 -0.903 -6.768 5.623 1.00 0.00 O ATOM 30 CB CYS A 17 -3.484 -6.066 4.048 1.00 0.00 C ATOM 31 SG CYS A 17 -4.296 -7.045 5.336 1.00 0.00 S ATOM 0 HA CYS A 17 -1.926 -6.215 2.587 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.330 -5.054 4.422 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.153 -5.991 3.191 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.843 -8.263 5.306 1.00 0.00 H new ATOM 37 N GLU A 18 -0.255 -5.227 4.125 1.00 0.00 N ATOM 38 CA GLU A 18 0.839 -4.727 4.948 1.00 0.00 C ATOM 39 C GLU A 18 0.740 -3.223 5.084 1.00 0.00 C ATOM 40 O GLU A 18 0.274 -2.548 4.182 1.00 0.00 O ATOM 41 CB GLU A 18 2.191 -5.114 4.348 1.00 0.00 C ATOM 42 CG GLU A 18 3.385 -4.599 5.138 1.00 0.00 C ATOM 43 CD GLU A 18 4.709 -5.035 4.545 1.00 0.00 C ATOM 44 OE1 GLU A 18 4.929 -4.794 3.340 1.00 0.00 O ATOM 45 OE2 GLU A 18 5.528 -5.619 5.287 1.00 0.00 O ATOM 0 H GLU A 18 -0.355 -4.757 3.225 1.00 0.00 H new ATOM 0 HA GLU A 18 0.761 -5.180 5.936 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.251 -6.200 4.284 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.249 -4.731 3.329 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.349 -3.510 5.175 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.317 -4.955 6.166 1.00 0.00 H new ATOM 52 N LEU A 19 1.184 -2.701 6.209 1.00 0.00 N ATOM 53 CA LEU A 19 1.131 -1.258 6.432 1.00 0.00 C ATOM 54 C LEU A 19 2.249 -0.564 5.673 1.00 0.00 C ATOM 55 O LEU A 19 3.415 -0.952 5.754 1.00 0.00 O ATOM 56 CB LEU A 19 1.214 -0.893 7.916 1.00 0.00 C ATOM 57 CG LEU A 19 0.733 -1.963 8.898 1.00 0.00 C ATOM 58 CD1 LEU A 19 0.691 -1.403 10.312 1.00 0.00 C ATOM 59 CD2 LEU A 19 -0.639 -2.487 8.491 1.00 0.00 C ATOM 0 H LEU A 19 1.582 -3.240 6.978 1.00 0.00 H new ATOM 0 HA LEU A 19 0.165 -0.916 6.061 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.250 -0.650 8.153 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.629 0.012 8.080 1.00 0.00 H new ATOM 0 HG LEU A 19 1.438 -2.794 8.875 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.347 -2.176 10.999 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.689 -1.076 10.604 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.007 -0.555 10.347 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.964 -3.247 9.202 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.355 -1.665 8.486 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.581 -2.924 7.494 1.00 0.00 H new ATOM 71 N THR A 20 1.872 0.462 4.931 1.00 0.00 N ATOM 72 CA THR A 20 2.821 1.228 4.136 1.00 0.00 C ATOM 73 C THR A 20 2.503 2.716 4.189 1.00 0.00 C ATOM 74 O THR A 20 1.340 3.113 4.255 1.00 0.00 O ATOM 75 CB THR A 20 2.809 0.749 2.682 1.00 0.00 C ATOM 76 OG1 THR A 20 3.653 1.555 1.882 1.00 0.00 O ATOM 77 CG2 THR A 20 1.436 0.769 2.046 1.00 0.00 C ATOM 0 H THR A 20 0.908 0.787 4.861 1.00 0.00 H new ATOM 0 HA THR A 20 3.814 1.070 4.558 1.00 0.00 H new ATOM 0 HB THR A 20 3.158 -0.283 2.723 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.633 1.232 0.957 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.507 0.417 1.017 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.766 0.118 2.607 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.046 1.787 2.055 1.00 0.00 H new ATOM 85 N VAL A 21 3.545 3.532 4.144 1.00 0.00 N ATOM 86 CA VAL A 21 3.391 4.975 4.167 1.00 0.00 C ATOM 87 C VAL A 21 3.720 5.549 2.798 1.00 0.00 C ATOM 88 O VAL A 21 4.660 5.097 2.142 1.00 0.00 O ATOM 89 CB VAL A 21 4.306 5.627 5.222 1.00 0.00 C ATOM 90 CG1 VAL A 21 3.715 5.467 6.614 1.00 0.00 C ATOM 91 CG2 VAL A 21 5.710 5.040 5.159 1.00 0.00 C ATOM 0 H VAL A 21 4.513 3.214 4.091 1.00 0.00 H new ATOM 0 HA VAL A 21 2.356 5.194 4.429 1.00 0.00 H new ATOM 0 HB VAL A 21 4.377 6.692 5.001 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.375 5.934 7.345 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.736 5.946 6.651 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.609 4.407 6.845 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.337 5.516 5.913 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.665 3.968 5.349 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.134 5.216 4.170 1.00 0.00 H new ATOM 101 N VAL A 22 2.950 6.534 2.357 1.00 0.00 N ATOM 102 CA VAL A 22 3.182 7.136 1.061 1.00 0.00 C ATOM 103 C VAL A 22 4.226 8.239 1.127 1.00 0.00 C ATOM 104 O VAL A 22 4.117 9.172 1.921 1.00 0.00 O ATOM 105 CB VAL A 22 1.897 7.689 0.408 1.00 0.00 C ATOM 106 CG1 VAL A 22 1.274 6.637 -0.481 1.00 0.00 C ATOM 107 CG2 VAL A 22 0.886 8.183 1.434 1.00 0.00 C ATOM 0 H VAL A 22 2.166 6.928 2.877 1.00 0.00 H new ATOM 0 HA VAL A 22 3.553 6.325 0.435 1.00 0.00 H new ATOM 0 HB VAL A 22 2.185 8.551 -0.193 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.368 7.036 -0.937 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.980 6.356 -1.262 1.00 0.00 H new ATOM 0 HG13 VAL A 22 1.024 5.759 0.115 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.002 8.561 0.921 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.601 7.360 2.089 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.331 8.982 2.027 1.00 0.00 H new ATOM 117 N LEU A 23 5.243 8.109 0.288 1.00 0.00 N ATOM 118 CA LEU A 23 6.325 9.077 0.241 1.00 0.00 C ATOM 119 C LEU A 23 5.903 10.371 -0.453 1.00 0.00 C ATOM 120 O LEU A 23 6.468 11.430 -0.187 1.00 0.00 O ATOM 121 CB LEU A 23 7.559 8.496 -0.465 1.00 0.00 C ATOM 122 CG LEU A 23 7.748 6.981 -0.345 1.00 0.00 C ATOM 123 CD1 LEU A 23 9.074 6.562 -0.959 1.00 0.00 C ATOM 124 CD2 LEU A 23 7.674 6.542 1.112 1.00 0.00 C ATOM 0 H LEU A 23 5.340 7.338 -0.372 1.00 0.00 H new ATOM 0 HA LEU A 23 6.580 9.309 1.275 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.503 8.753 -1.523 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.447 8.986 -0.065 1.00 0.00 H new ATOM 0 HG LEU A 23 6.942 6.491 -0.891 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.193 5.483 -0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.091 6.839 -2.013 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.890 7.063 -0.439 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.811 5.462 1.174 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.458 7.040 1.682 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.700 6.809 1.523 1.00 0.00 H new ATOM 136 N GLN A 24 4.928 10.290 -1.355 1.00 0.00 N ATOM 137 CA GLN A 24 4.469 11.466 -2.071 1.00 0.00 C ATOM 138 C GLN A 24 2.948 11.455 -2.225 1.00 0.00 C ATOM 139 O GLN A 24 2.337 10.391 -2.324 1.00 0.00 O ATOM 140 CB GLN A 24 5.182 11.546 -3.425 1.00 0.00 C ATOM 141 CG GLN A 24 4.637 10.641 -4.513 1.00 0.00 C ATOM 142 CD GLN A 24 4.823 11.222 -5.901 1.00 0.00 C ATOM 143 OE1 GLN A 24 3.974 11.963 -6.397 1.00 0.00 O ATOM 144 NE2 GLN A 24 5.939 10.888 -6.538 1.00 0.00 N ATOM 0 H GLN A 24 4.446 9.426 -1.603 1.00 0.00 H new ATOM 0 HA GLN A 24 4.718 12.359 -1.498 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.135 12.576 -3.778 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.235 11.308 -3.274 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.135 9.673 -4.459 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.576 10.464 -4.336 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.617 10.271 -6.090 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.119 11.249 -7.475 1.00 0.00 H new ATOM 153 N ASP A 25 2.343 12.637 -2.255 1.00 0.00 N ATOM 154 CA ASP A 25 0.894 12.734 -2.409 1.00 0.00 C ATOM 155 C ASP A 25 0.498 12.276 -3.803 1.00 0.00 C ATOM 156 O ASP A 25 1.239 12.460 -4.769 1.00 0.00 O ATOM 157 CB ASP A 25 0.338 14.156 -2.177 1.00 0.00 C ATOM 158 CG ASP A 25 1.326 15.142 -1.570 1.00 0.00 C ATOM 159 OD1 ASP A 25 2.349 15.435 -2.223 1.00 0.00 O ATOM 160 OD2 ASP A 25 1.073 15.619 -0.443 1.00 0.00 O ATOM 0 H ASP A 25 2.825 13.532 -2.176 1.00 0.00 H new ATOM 0 HA ASP A 25 0.463 12.092 -1.641 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -0.010 14.554 -3.130 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.532 14.088 -1.524 1.00 0.00 H new ATOM 165 N PHE A 26 -0.676 11.694 -3.891 1.00 0.00 N ATOM 166 CA PHE A 26 -1.202 11.211 -5.156 1.00 0.00 C ATOM 167 C PHE A 26 -2.698 11.389 -5.218 1.00 0.00 C ATOM 168 O PHE A 26 -3.371 11.389 -4.198 1.00 0.00 O ATOM 169 CB PHE A 26 -0.869 9.742 -5.369 1.00 0.00 C ATOM 170 CG PHE A 26 -1.141 9.266 -6.768 1.00 0.00 C ATOM 171 CD1 PHE A 26 -0.173 9.381 -7.752 1.00 0.00 C ATOM 172 CD2 PHE A 26 -2.363 8.702 -7.101 1.00 0.00 C ATOM 173 CE1 PHE A 26 -0.415 8.944 -9.040 1.00 0.00 C ATOM 174 CE2 PHE A 26 -2.611 8.263 -8.388 1.00 0.00 C ATOM 175 CZ PHE A 26 -1.636 8.385 -9.358 1.00 0.00 C ATOM 0 H PHE A 26 -1.294 11.540 -3.094 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.732 11.800 -5.944 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.183 9.578 -5.135 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.449 9.140 -4.669 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.784 9.818 -7.509 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.130 8.605 -6.346 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.350 9.040 -9.797 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.567 7.825 -8.635 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.829 8.043 -10.364 1.00 0.00 H new ATOM 185 N SER A 27 -3.212 11.525 -6.418 1.00 0.00 N ATOM 186 CA SER A 27 -4.618 11.672 -6.627 1.00 0.00 C ATOM 187 C SER A 27 -5.087 10.596 -7.592 1.00 0.00 C ATOM 188 O SER A 27 -4.417 10.302 -8.580 1.00 0.00 O ATOM 189 CB SER A 27 -4.903 13.046 -7.187 1.00 0.00 C ATOM 190 OG SER A 27 -3.806 13.531 -7.942 1.00 0.00 O ATOM 0 H SER A 27 -2.658 11.536 -7.274 1.00 0.00 H new ATOM 0 HA SER A 27 -5.152 11.564 -5.683 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.792 13.007 -7.816 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.120 13.736 -6.371 1.00 0.00 H new ATOM 0 HG SER A 27 -4.019 14.421 -8.294 1.00 0.00 H new ATOM 196 N ALA A 28 -6.214 9.992 -7.274 1.00 0.00 N ATOM 197 CA ALA A 28 -6.772 8.917 -8.069 1.00 0.00 C ATOM 198 C ALA A 28 -6.838 9.213 -9.563 1.00 0.00 C ATOM 199 O ALA A 28 -6.388 10.253 -10.043 1.00 0.00 O ATOM 200 CB ALA A 28 -8.153 8.572 -7.562 1.00 0.00 C ATOM 0 H ALA A 28 -6.771 10.234 -6.454 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.091 8.074 -7.955 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.569 7.763 -8.162 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.090 8.256 -6.521 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.797 9.448 -7.637 1.00 0.00 H new ATOM 206 N ALA A 29 -7.419 8.256 -10.282 1.00 0.00 N ATOM 207 CA ALA A 29 -7.585 8.327 -11.730 1.00 0.00 C ATOM 208 C ALA A 29 -8.069 6.981 -12.258 1.00 0.00 C ATOM 209 O ALA A 29 -8.811 6.914 -13.238 1.00 0.00 O ATOM 210 CB ALA A 29 -6.281 8.723 -12.417 1.00 0.00 C ATOM 0 H ALA A 29 -7.792 7.400 -9.871 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.327 9.093 -11.953 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.437 8.767 -13.495 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.962 9.701 -12.056 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.512 7.984 -12.192 1.00 0.00 H new ATOM 216 N HIS A 30 -7.642 5.905 -11.591 1.00 0.00 N ATOM 217 CA HIS A 30 -8.029 4.557 -11.982 1.00 0.00 C ATOM 218 C HIS A 30 -9.201 4.055 -11.143 1.00 0.00 C ATOM 219 O HIS A 30 -9.611 4.686 -10.166 1.00 0.00 O ATOM 220 CB HIS A 30 -6.845 3.593 -11.855 1.00 0.00 C ATOM 221 CG HIS A 30 -5.558 4.146 -12.385 1.00 0.00 C ATOM 222 ND1 HIS A 30 -4.321 3.740 -11.930 1.00 0.00 N ATOM 223 CD2 HIS A 30 -5.319 5.079 -13.338 1.00 0.00 C ATOM 224 CE1 HIS A 30 -3.377 4.400 -12.578 1.00 0.00 C ATOM 225 NE2 HIS A 30 -3.957 5.217 -13.438 1.00 0.00 N ATOM 0 H HIS A 30 -7.028 5.947 -10.778 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.342 4.594 -13.025 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.712 3.331 -10.805 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.080 2.671 -12.387 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.061 5.614 -13.912 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.313 4.290 -12.429 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.471 5.849 -14.074 1.00 0.00 H new ATOM 234 N SER A 31 -9.734 2.910 -11.542 1.00 0.00 N ATOM 235 CA SER A 31 -10.873 2.295 -10.859 1.00 0.00 C ATOM 236 C SER A 31 -10.651 2.183 -9.354 1.00 0.00 C ATOM 237 O SER A 31 -11.442 2.696 -8.563 1.00 0.00 O ATOM 238 CB SER A 31 -11.148 0.908 -11.445 1.00 0.00 C ATOM 239 OG SER A 31 -12.347 0.363 -10.923 1.00 0.00 O ATOM 0 H SER A 31 -9.394 2.379 -12.344 1.00 0.00 H new ATOM 0 HA SER A 31 -11.735 2.943 -11.018 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.218 0.976 -12.531 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.314 0.243 -11.220 1.00 0.00 H new ATOM 0 HG SER A 31 -12.501 -0.522 -11.314 1.00 0.00 H new ATOM 245 N SER A 32 -9.584 1.499 -8.964 1.00 0.00 N ATOM 246 CA SER A 32 -9.280 1.312 -7.552 1.00 0.00 C ATOM 247 C SER A 32 -8.260 2.336 -7.058 1.00 0.00 C ATOM 248 O SER A 32 -7.389 2.008 -6.253 1.00 0.00 O ATOM 249 CB SER A 32 -8.761 -0.109 -7.310 1.00 0.00 C ATOM 250 OG SER A 32 -9.342 -0.673 -6.148 1.00 0.00 O ATOM 0 H SER A 32 -8.917 1.066 -9.603 1.00 0.00 H new ATOM 0 HA SER A 32 -10.201 1.461 -6.988 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.987 -0.734 -8.174 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.676 -0.090 -7.206 1.00 0.00 H new ATOM 0 HG SER A 32 -8.996 -1.580 -6.017 1.00 0.00 H new ATOM 256 N GLU A 33 -8.361 3.570 -7.546 1.00 0.00 N ATOM 257 CA GLU A 33 -7.450 4.620 -7.157 1.00 0.00 C ATOM 258 C GLU A 33 -8.100 5.601 -6.201 1.00 0.00 C ATOM 259 O GLU A 33 -9.321 5.752 -6.173 1.00 0.00 O ATOM 260 CB GLU A 33 -6.977 5.358 -8.390 1.00 0.00 C ATOM 261 CG GLU A 33 -5.705 4.795 -8.940 1.00 0.00 C ATOM 262 CD GLU A 33 -4.471 5.517 -8.438 1.00 0.00 C ATOM 263 OE1 GLU A 33 -4.463 5.929 -7.259 1.00 0.00 O ATOM 264 OE2 GLU A 33 -3.513 5.670 -9.224 1.00 0.00 O ATOM 0 H GLU A 33 -9.074 3.859 -8.216 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.606 4.160 -6.644 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.751 5.314 -9.156 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.830 6.410 -8.146 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.636 3.740 -8.673 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -5.732 4.847 -10.028 1.00 0.00 H new ATOM 271 N LEU A 34 -7.266 6.287 -5.439 1.00 0.00 N ATOM 272 CA LEU A 34 -7.735 7.280 -4.501 1.00 0.00 C ATOM 273 C LEU A 34 -6.651 8.310 -4.240 1.00 0.00 C ATOM 274 O LEU A 34 -5.495 8.109 -4.603 1.00 0.00 O ATOM 275 CB LEU A 34 -8.191 6.637 -3.199 1.00 0.00 C ATOM 276 CG LEU A 34 -7.509 5.327 -2.797 1.00 0.00 C ATOM 277 CD1 LEU A 34 -6.249 5.601 -2.009 1.00 0.00 C ATOM 278 CD2 LEU A 34 -8.459 4.503 -1.960 1.00 0.00 C ATOM 0 H LEU A 34 -6.253 6.170 -5.456 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.596 7.783 -4.941 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.042 7.357 -2.395 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.263 6.454 -3.269 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.241 4.780 -3.701 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.780 4.657 -1.733 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.559 6.185 -2.618 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.498 6.159 -1.107 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.975 3.570 -1.673 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.732 5.061 -1.064 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.356 4.283 -2.538 1.00 0.00 H new ATOM 290 N SER A 35 -7.030 9.416 -3.622 1.00 0.00 N ATOM 291 CA SER A 35 -6.100 10.471 -3.323 1.00 0.00 C ATOM 292 C SER A 35 -5.430 10.237 -1.987 1.00 0.00 C ATOM 293 O SER A 35 -6.083 10.072 -0.956 1.00 0.00 O ATOM 294 CB SER A 35 -6.795 11.824 -3.324 1.00 0.00 C ATOM 295 OG SER A 35 -8.119 11.722 -2.830 1.00 0.00 O ATOM 0 H SER A 35 -7.986 9.599 -3.319 1.00 0.00 H new ATOM 0 HA SER A 35 -5.337 10.470 -4.102 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.229 12.527 -2.712 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.812 12.226 -4.337 1.00 0.00 H new ATOM 0 HG SER A 35 -8.541 12.606 -2.840 1.00 0.00 H new ATOM 301 N ILE A 36 -4.117 10.225 -2.030 1.00 0.00 N ATOM 302 CA ILE A 36 -3.300 10.015 -0.852 1.00 0.00 C ATOM 303 C ILE A 36 -2.331 11.174 -0.672 1.00 0.00 C ATOM 304 O ILE A 36 -2.121 11.972 -1.585 1.00 0.00 O ATOM 305 CB ILE A 36 -2.507 8.691 -0.931 1.00 0.00 C ATOM 306 CG1 ILE A 36 -2.038 8.423 -2.374 1.00 0.00 C ATOM 307 CG2 ILE A 36 -3.345 7.538 -0.393 1.00 0.00 C ATOM 308 CD1 ILE A 36 -3.115 7.905 -3.308 1.00 0.00 C ATOM 0 H ILE A 36 -3.581 10.361 -2.887 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.973 9.958 0.004 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.617 8.778 -0.307 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.633 9.347 -2.787 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -1.222 7.701 -2.347 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.773 6.612 -0.455 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -3.607 7.733 0.647 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.255 7.442 -0.985 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.691 7.746 -4.300 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.506 6.962 -2.925 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.923 8.634 -3.371 1.00 0.00 H new ATOM 320 N GLN A 37 -1.761 11.268 0.515 1.00 0.00 N ATOM 321 CA GLN A 37 -0.832 12.325 0.843 1.00 0.00 C ATOM 322 C GLN A 37 0.443 11.782 1.471 1.00 0.00 C ATOM 323 O GLN A 37 0.432 10.768 2.163 1.00 0.00 O ATOM 324 CB GLN A 37 -1.505 13.307 1.792 1.00 0.00 C ATOM 325 CG GLN A 37 -2.181 14.469 1.085 1.00 0.00 C ATOM 326 CD GLN A 37 -3.614 14.681 1.535 1.00 0.00 C ATOM 327 OE1 GLN A 37 -3.993 14.291 2.640 1.00 0.00 O ATOM 328 NE2 GLN A 37 -4.418 15.301 0.679 1.00 0.00 N ATOM 0 H GLN A 37 -1.931 10.612 1.277 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.550 12.831 -0.080 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.246 12.774 2.388 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.760 13.698 2.485 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.610 15.380 1.266 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.166 14.292 0.010 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -4.061 15.607 -0.226 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.393 15.471 0.927 1.00 0.00 H new ATOM 337 N VAL A 38 1.540 12.482 1.227 1.00 0.00 N ATOM 338 CA VAL A 38 2.839 12.100 1.761 1.00 0.00 C ATOM 339 C VAL A 38 2.833 12.116 3.293 1.00 0.00 C ATOM 340 O VAL A 38 2.454 13.111 3.909 1.00 0.00 O ATOM 341 CB VAL A 38 3.935 13.068 1.251 1.00 0.00 C ATOM 342 CG1 VAL A 38 3.543 14.515 1.525 1.00 0.00 C ATOM 343 CG2 VAL A 38 5.297 12.748 1.865 1.00 0.00 C ATOM 0 H VAL A 38 1.556 13.327 0.656 1.00 0.00 H new ATOM 0 HA VAL A 38 3.052 11.087 1.418 1.00 0.00 H new ATOM 0 HB VAL A 38 4.022 12.932 0.173 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.326 15.180 1.159 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.607 14.741 1.014 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.415 14.661 2.598 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.041 13.447 1.484 1.00 0.00 H new ATOM 0 HG22 VAL A 38 5.237 12.837 2.950 1.00 0.00 H new ATOM 0 HG23 VAL A 38 5.586 11.731 1.600 1.00 0.00 H new ATOM 353 N GLY A 39 3.291 11.024 3.901 1.00 0.00 N ATOM 354 CA GLY A 39 3.363 10.964 5.351 1.00 0.00 C ATOM 355 C GLY A 39 2.328 10.069 5.996 1.00 0.00 C ATOM 356 O GLY A 39 2.568 9.516 7.071 1.00 0.00 O ATOM 0 H GLY A 39 3.612 10.184 3.419 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.355 10.616 5.638 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.251 11.972 5.749 1.00 0.00 H new ATOM 360 N GLN A 40 1.175 9.935 5.367 1.00 0.00 N ATOM 361 CA GLN A 40 0.114 9.120 5.916 1.00 0.00 C ATOM 362 C GLN A 40 0.436 7.635 5.828 1.00 0.00 C ATOM 363 O GLN A 40 1.368 7.225 5.137 1.00 0.00 O ATOM 364 CB GLN A 40 -1.203 9.435 5.225 1.00 0.00 C ATOM 365 CG GLN A 40 -1.349 8.804 3.867 1.00 0.00 C ATOM 366 CD GLN A 40 -2.615 9.227 3.154 1.00 0.00 C ATOM 367 OE1 GLN A 40 -2.838 10.412 2.908 1.00 0.00 O ATOM 368 NE2 GLN A 40 -3.452 8.257 2.818 1.00 0.00 N ATOM 0 H GLN A 40 0.952 10.380 4.477 1.00 0.00 H new ATOM 0 HA GLN A 40 0.020 9.363 6.974 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.023 9.100 5.860 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.299 10.516 5.124 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.487 9.069 3.254 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.343 7.719 3.973 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.226 7.288 3.042 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.323 8.479 2.335 1.00 0.00 H new ATOM 377 N THR A 41 -0.360 6.842 6.526 1.00 0.00 N ATOM 378 CA THR A 41 -0.184 5.396 6.525 1.00 0.00 C ATOM 379 C THR A 41 -1.428 4.678 6.043 1.00 0.00 C ATOM 380 O THR A 41 -2.512 4.819 6.608 1.00 0.00 O ATOM 381 CB THR A 41 0.192 4.849 7.916 1.00 0.00 C ATOM 382 OG1 THR A 41 1.526 5.192 8.246 1.00 0.00 O ATOM 383 CG2 THR A 41 0.063 3.323 8.028 1.00 0.00 C ATOM 0 H THR A 41 -1.135 7.173 7.101 1.00 0.00 H new ATOM 0 HA THR A 41 0.638 5.203 5.836 1.00 0.00 H new ATOM 0 HB THR A 41 -0.517 5.307 8.605 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.745 4.837 9.133 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.343 3.007 9.033 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.968 3.029 7.829 1.00 0.00 H new ATOM 0 HG23 THR A 41 0.722 2.848 7.301 1.00 0.00 H new ATOM 391 N VAL A 42 -1.230 3.844 5.052 1.00 0.00 N ATOM 392 CA VAL A 42 -2.281 3.017 4.539 1.00 0.00 C ATOM 393 C VAL A 42 -1.679 1.662 4.197 1.00 0.00 C ATOM 394 O VAL A 42 -0.546 1.568 3.731 1.00 0.00 O ATOM 395 CB VAL A 42 -3.014 3.673 3.338 1.00 0.00 C ATOM 396 CG1 VAL A 42 -3.356 2.660 2.276 1.00 0.00 C ATOM 397 CG2 VAL A 42 -4.291 4.355 3.801 1.00 0.00 C ATOM 0 H VAL A 42 -0.333 3.723 4.582 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.056 2.888 5.294 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.335 4.411 2.911 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.868 3.156 1.451 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.441 2.196 1.908 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.007 1.895 2.699 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.791 4.809 2.946 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.951 3.619 4.259 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.047 5.127 4.531 1.00 0.00 H new ATOM 407 N GLU A 43 -2.437 0.626 4.469 1.00 0.00 N ATOM 408 CA GLU A 43 -1.985 -0.727 4.230 1.00 0.00 C ATOM 409 C GLU A 43 -2.086 -1.111 2.757 1.00 0.00 C ATOM 410 O GLU A 43 -3.111 -0.908 2.120 1.00 0.00 O ATOM 411 CB GLU A 43 -2.810 -1.700 5.068 1.00 0.00 C ATOM 412 CG GLU A 43 -4.283 -1.714 4.692 1.00 0.00 C ATOM 413 CD GLU A 43 -5.154 -2.349 5.759 1.00 0.00 C ATOM 414 OE1 GLU A 43 -5.506 -1.650 6.731 1.00 0.00 O ATOM 415 OE2 GLU A 43 -5.485 -3.546 5.620 1.00 0.00 O ATOM 0 H GLU A 43 -3.377 0.694 4.859 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.935 -0.780 4.517 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.403 -2.704 4.953 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.713 -1.435 6.121 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.618 -0.692 4.516 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.409 -2.257 3.755 1.00 0.00 H new ATOM 422 N LEU A 44 -1.008 -1.674 2.223 1.00 0.00 N ATOM 423 CA LEU A 44 -0.977 -2.090 0.842 1.00 0.00 C ATOM 424 C LEU A 44 -1.735 -3.379 0.629 1.00 0.00 C ATOM 425 O LEU A 44 -1.773 -4.261 1.501 1.00 0.00 O ATOM 426 CB LEU A 44 0.443 -2.252 0.333 1.00 0.00 C ATOM 427 CG LEU A 44 1.374 -3.121 1.190 1.00 0.00 C ATOM 428 CD1 LEU A 44 1.494 -4.518 0.600 1.00 0.00 C ATOM 429 CD2 LEU A 44 2.746 -2.475 1.316 1.00 0.00 C ATOM 0 H LEU A 44 -0.144 -1.850 2.736 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.464 -1.297 0.275 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.401 -2.679 -0.669 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.889 -1.262 0.239 1.00 0.00 H new ATOM 0 HG LEU A 44 0.942 -3.205 2.187 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.158 -5.119 1.221 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.509 -4.984 0.565 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.901 -4.453 -0.409 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.391 -3.107 1.927 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.186 -2.358 0.325 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.646 -1.497 1.786 1.00 0.00 H new ATOM 441 N LEU A 45 -2.323 -3.458 -0.555 1.00 0.00 N ATOM 442 CA LEU A 45 -3.107 -4.613 -0.972 1.00 0.00 C ATOM 443 C LEU A 45 -2.196 -5.761 -1.401 1.00 0.00 C ATOM 444 O LEU A 45 -2.361 -6.898 -0.963 1.00 0.00 O ATOM 445 CB LEU A 45 -4.036 -4.237 -2.134 1.00 0.00 C ATOM 446 CG LEU A 45 -4.696 -2.850 -2.058 1.00 0.00 C ATOM 447 CD1 LEU A 45 -5.186 -2.416 -3.440 1.00 0.00 C ATOM 448 CD2 LEU A 45 -5.849 -2.855 -1.070 1.00 0.00 C ATOM 0 H LEU A 45 -2.270 -2.720 -1.257 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.706 -4.937 -0.121 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.465 -4.294 -3.061 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.824 -4.988 -2.199 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.949 -2.136 -1.711 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.651 -1.433 -3.369 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.341 -2.370 -4.127 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.916 -3.136 -3.810 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.301 -1.864 -1.033 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.596 -3.583 -1.387 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.479 -3.122 -0.080 1.00 0.00 H new ATOM 460 N GLU A 46 -1.236 -5.451 -2.266 1.00 0.00 N ATOM 461 CA GLU A 46 -0.297 -6.432 -2.766 1.00 0.00 C ATOM 462 C GLU A 46 1.009 -5.752 -3.164 1.00 0.00 C ATOM 463 O GLU A 46 1.011 -4.690 -3.786 1.00 0.00 O ATOM 464 CB GLU A 46 -0.874 -7.199 -3.962 1.00 0.00 C ATOM 465 CG GLU A 46 -1.866 -6.414 -4.811 1.00 0.00 C ATOM 466 CD GLU A 46 -2.681 -7.306 -5.726 1.00 0.00 C ATOM 467 OE1 GLU A 46 -2.093 -7.907 -6.649 1.00 0.00 O ATOM 468 OE2 GLU A 46 -3.910 -7.403 -5.520 1.00 0.00 O ATOM 0 H GLU A 46 -1.092 -4.511 -2.636 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.103 -7.148 -1.967 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.051 -7.523 -4.598 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.366 -8.099 -3.594 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.538 -5.858 -4.157 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -1.326 -5.681 -5.410 1.00 0.00 H new ATOM 577 N GLY A 53 8.376 -2.164 -8.377 1.00 0.00 N ATOM 578 CA GLY A 53 8.425 -0.720 -8.296 1.00 0.00 C ATOM 579 C GLY A 53 7.093 -0.090 -7.963 1.00 0.00 C ATOM 580 O GLY A 53 7.017 1.116 -7.770 1.00 0.00 O ATOM 0 HA2 GLY A 53 9.154 -0.431 -7.539 1.00 0.00 H new ATOM 0 HA3 GLY A 53 8.778 -0.322 -9.247 1.00 0.00 H new ATOM 584 N TRP A 54 6.045 -0.898 -7.932 1.00 0.00 N ATOM 585 CA TRP A 54 4.704 -0.432 -7.650 1.00 0.00 C ATOM 586 C TRP A 54 4.233 -0.800 -6.233 1.00 0.00 C ATOM 587 O TRP A 54 4.789 -1.693 -5.594 1.00 0.00 O ATOM 588 CB TRP A 54 3.744 -1.003 -8.694 1.00 0.00 C ATOM 589 CG TRP A 54 3.099 -2.312 -8.318 1.00 0.00 C ATOM 590 CD1 TRP A 54 3.669 -3.357 -7.651 1.00 0.00 C ATOM 591 CD2 TRP A 54 1.749 -2.680 -8.566 1.00 0.00 C ATOM 592 NE1 TRP A 54 2.745 -4.365 -7.482 1.00 0.00 N ATOM 593 CE2 TRP A 54 1.557 -3.969 -8.041 1.00 0.00 C ATOM 594 CE3 TRP A 54 0.691 -2.035 -9.188 1.00 0.00 C ATOM 595 CZ2 TRP A 54 0.333 -4.629 -8.127 1.00 0.00 C ATOM 596 CZ3 TRP A 54 -0.526 -2.685 -9.276 1.00 0.00 C ATOM 597 CH2 TRP A 54 -0.696 -3.973 -8.748 1.00 0.00 C ATOM 0 H TRP A 54 6.105 -1.902 -8.103 1.00 0.00 H new ATOM 0 HA TRP A 54 4.713 0.657 -7.701 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.960 -0.270 -8.884 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.287 -1.138 -9.629 1.00 0.00 H new ATOM 0 HD1 TRP A 54 4.692 -3.389 -7.307 1.00 0.00 H new ATOM 0 HE1 TRP A 54 2.916 -5.257 -7.018 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.815 -1.043 -9.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.201 -5.620 -7.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.358 -2.194 -9.758 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.658 -4.457 -8.833 1.00 0.00 H new ATOM 608 N CYS A 55 3.169 -0.133 -5.779 1.00 0.00 N ATOM 609 CA CYS A 55 2.584 -0.423 -4.473 1.00 0.00 C ATOM 610 C CYS A 55 1.130 0.030 -4.412 1.00 0.00 C ATOM 611 O CYS A 55 0.691 0.893 -5.165 1.00 0.00 O ATOM 612 CB CYS A 55 3.382 0.200 -3.334 1.00 0.00 C ATOM 613 SG CYS A 55 3.894 -0.978 -2.062 1.00 0.00 S ATOM 0 H CYS A 55 2.698 0.609 -6.297 1.00 0.00 H new ATOM 0 HA CYS A 55 2.619 -1.505 -4.345 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.269 0.681 -3.747 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.782 0.982 -2.869 1.00 0.00 H new ATOM 0 HG CYS A 55 4.567 -0.356 -1.140 1.00 0.00 H new ATOM 619 N LEU A 56 0.385 -0.599 -3.532 1.00 0.00 N ATOM 620 CA LEU A 56 -1.029 -0.316 -3.373 1.00 0.00 C ATOM 621 C LEU A 56 -1.348 0.268 -2.003 1.00 0.00 C ATOM 622 O LEU A 56 -0.556 0.143 -1.070 1.00 0.00 O ATOM 623 CB LEU A 56 -1.799 -1.602 -3.589 1.00 0.00 C ATOM 624 CG LEU A 56 -2.025 -2.000 -5.052 1.00 0.00 C ATOM 625 CD1 LEU A 56 -0.792 -1.714 -5.910 1.00 0.00 C ATOM 626 CD2 LEU A 56 -2.377 -3.470 -5.133 1.00 0.00 C ATOM 0 H LEU A 56 0.739 -1.321 -2.905 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.321 0.434 -4.108 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.267 -2.411 -3.089 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.770 -1.510 -3.102 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.849 -1.401 -5.440 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -0.989 -2.009 -6.941 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.563 -0.649 -5.875 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.057 -2.280 -5.527 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.537 -3.749 -6.174 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.561 -4.063 -4.720 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.287 -3.658 -4.563 1.00 0.00 H new ATOM 638 N VAL A 57 -2.503 0.928 -1.893 1.00 0.00 N ATOM 639 CA VAL A 57 -2.907 1.543 -0.633 1.00 0.00 C ATOM 640 C VAL A 57 -4.390 1.279 -0.315 1.00 0.00 C ATOM 641 O VAL A 57 -5.264 1.608 -1.105 1.00 0.00 O ATOM 642 CB VAL A 57 -2.655 3.078 -0.664 1.00 0.00 C ATOM 643 CG1 VAL A 57 -1.249 3.403 -0.174 1.00 0.00 C ATOM 644 CG2 VAL A 57 -2.885 3.659 -2.052 1.00 0.00 C ATOM 0 H VAL A 57 -3.169 1.048 -2.657 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.300 1.088 0.150 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.375 3.541 0.010 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.094 4.481 -0.204 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -1.129 3.047 0.849 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.517 2.913 -0.817 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.699 4.733 -2.032 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.206 3.186 -2.762 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.915 3.475 -2.357 1.00 0.00 H new ATOM 816 N GLY A 68 -6.285 1.983 -3.360 1.00 0.00 N ATOM 817 CA GLY A 68 -5.494 2.877 -4.190 1.00 0.00 C ATOM 818 C GLY A 68 -4.298 2.212 -4.839 1.00 0.00 C ATOM 819 O GLY A 68 -3.829 1.170 -4.383 1.00 0.00 O ATOM 0 HA2 GLY A 68 -6.132 3.294 -4.969 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.147 3.712 -3.581 1.00 0.00 H new ATOM 823 N LEU A 69 -3.804 2.829 -5.910 1.00 0.00 N ATOM 824 CA LEU A 69 -2.654 2.313 -6.637 1.00 0.00 C ATOM 825 C LEU A 69 -1.691 3.420 -7.047 1.00 0.00 C ATOM 826 O LEU A 69 -2.089 4.448 -7.591 1.00 0.00 O ATOM 827 CB LEU A 69 -3.106 1.535 -7.867 1.00 0.00 C ATOM 828 CG LEU A 69 -3.291 0.045 -7.625 1.00 0.00 C ATOM 829 CD1 LEU A 69 -4.623 -0.228 -6.943 1.00 0.00 C ATOM 830 CD2 LEU A 69 -3.178 -0.723 -8.930 1.00 0.00 C ATOM 0 H LEU A 69 -4.188 3.693 -6.293 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.121 1.644 -5.961 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -4.047 1.954 -8.223 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -2.373 1.675 -8.662 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.499 -0.298 -6.960 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.735 -1.300 -6.779 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.654 0.291 -5.985 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -5.436 0.129 -7.576 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.313 -1.788 -8.739 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -3.946 -0.379 -9.622 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -2.194 -0.555 -9.367 1.00 0.00 H new ATOM 842 N VAL A 70 -0.415 3.177 -6.787 1.00 0.00 N ATOM 843 CA VAL A 70 0.651 4.110 -7.124 1.00 0.00 C ATOM 844 C VAL A 70 1.961 3.347 -7.141 1.00 0.00 C ATOM 845 O VAL A 70 1.990 2.184 -6.747 1.00 0.00 O ATOM 846 CB VAL A 70 0.757 5.289 -6.122 1.00 0.00 C ATOM 847 CG1 VAL A 70 -0.039 6.483 -6.623 1.00 0.00 C ATOM 848 CG2 VAL A 70 0.300 4.887 -4.721 1.00 0.00 C ATOM 0 H VAL A 70 -0.088 2.323 -6.334 1.00 0.00 H new ATOM 0 HA VAL A 70 0.426 4.542 -8.099 1.00 0.00 H new ATOM 0 HB VAL A 70 1.808 5.569 -6.053 1.00 0.00 H new ATOM 0 HG11 VAL A 70 0.045 7.302 -5.909 1.00 0.00 H new ATOM 0 HG12 VAL A 70 0.353 6.802 -7.589 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -1.087 6.202 -6.731 1.00 0.00 H new ATOM 0 HG21 VAL A 70 0.390 5.741 -4.050 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -0.740 4.562 -4.757 1.00 0.00 H new ATOM 0 HG23 VAL A 70 0.923 4.071 -4.355 1.00 0.00 H new ATOM 858 N PRO A 71 3.071 3.950 -7.577 1.00 0.00 N ATOM 859 CA PRO A 71 4.323 3.254 -7.587 1.00 0.00 C ATOM 860 C PRO A 71 5.031 3.364 -6.249 1.00 0.00 C ATOM 861 O PRO A 71 4.808 4.303 -5.486 1.00 0.00 O ATOM 862 CB PRO A 71 5.114 3.920 -8.700 1.00 0.00 C ATOM 863 CG PRO A 71 4.504 5.283 -8.872 1.00 0.00 C ATOM 864 CD PRO A 71 3.215 5.320 -8.070 1.00 0.00 C ATOM 0 HA PRO A 71 4.202 2.184 -7.754 1.00 0.00 H new ATOM 0 HB2 PRO A 71 6.170 3.993 -8.440 1.00 0.00 H new ATOM 0 HB3 PRO A 71 5.052 3.344 -9.623 1.00 0.00 H new ATOM 0 HG2 PRO A 71 5.191 6.055 -8.526 1.00 0.00 H new ATOM 0 HG3 PRO A 71 4.304 5.482 -9.925 1.00 0.00 H new ATOM 0 HD2 PRO A 71 3.274 6.036 -7.250 1.00 0.00 H new ATOM 0 HD3 PRO A 71 2.367 5.614 -8.689 1.00 0.00 H new ATOM 872 N SER A 72 5.879 2.390 -5.973 1.00 0.00 N ATOM 873 CA SER A 72 6.641 2.328 -4.732 1.00 0.00 C ATOM 874 C SER A 72 7.322 3.660 -4.425 1.00 0.00 C ATOM 875 O SER A 72 7.581 3.980 -3.267 1.00 0.00 O ATOM 876 CB SER A 72 7.685 1.214 -4.810 1.00 0.00 C ATOM 877 OG SER A 72 8.306 1.006 -3.553 1.00 0.00 O ATOM 0 H SER A 72 6.062 1.612 -6.607 1.00 0.00 H new ATOM 0 HA SER A 72 5.942 2.114 -3.923 1.00 0.00 H new ATOM 0 HB2 SER A 72 7.211 0.290 -5.142 1.00 0.00 H new ATOM 0 HB3 SER A 72 8.440 1.470 -5.554 1.00 0.00 H new ATOM 0 HG SER A 72 8.968 0.288 -3.630 1.00 0.00 H new ATOM 883 N SER A 73 7.597 4.445 -5.466 1.00 0.00 N ATOM 884 CA SER A 73 8.228 5.747 -5.290 1.00 0.00 C ATOM 885 C SER A 73 7.371 6.633 -4.389 1.00 0.00 C ATOM 886 O SER A 73 7.890 7.453 -3.631 1.00 0.00 O ATOM 887 CB SER A 73 8.439 6.425 -6.645 1.00 0.00 C ATOM 888 OG SER A 73 7.214 6.560 -7.345 1.00 0.00 O ATOM 0 H SER A 73 7.393 4.201 -6.435 1.00 0.00 H new ATOM 0 HA SER A 73 9.199 5.599 -4.818 1.00 0.00 H new ATOM 0 HB2 SER A 73 8.887 7.408 -6.497 1.00 0.00 H new ATOM 0 HB3 SER A 73 9.140 5.841 -7.242 1.00 0.00 H new ATOM 0 HG SER A 73 7.376 6.998 -8.207 1.00 0.00 H new ATOM 894 N THR A 74 6.052 6.456 -4.473 1.00 0.00 N ATOM 895 CA THR A 74 5.116 7.223 -3.669 1.00 0.00 C ATOM 896 C THR A 74 4.657 6.431 -2.452 1.00 0.00 C ATOM 897 O THR A 74 3.927 6.949 -1.615 1.00 0.00 O ATOM 898 CB THR A 74 3.904 7.601 -4.512 1.00 0.00 C ATOM 899 OG1 THR A 74 2.912 6.589 -4.475 1.00 0.00 O ATOM 900 CG2 THR A 74 4.251 7.844 -5.956 1.00 0.00 C ATOM 0 H THR A 74 5.611 5.781 -5.097 1.00 0.00 H new ATOM 0 HA THR A 74 5.625 8.123 -3.323 1.00 0.00 H new ATOM 0 HB THR A 74 3.528 8.525 -4.073 1.00 0.00 H new ATOM 0 HG1 THR A 74 2.299 6.759 -3.730 1.00 0.00 H new ATOM 0 HG21 THR A 74 3.349 8.109 -6.507 1.00 0.00 H new ATOM 0 HG22 THR A 74 4.971 8.659 -6.025 1.00 0.00 H new ATOM 0 HG23 THR A 74 4.684 6.940 -6.383 1.00 0.00 H new ATOM 908 N LEU A 75 5.077 5.175 -2.372 1.00 0.00 N ATOM 909 CA LEU A 75 4.716 4.305 -1.289 1.00 0.00 C ATOM 910 C LEU A 75 5.965 3.845 -0.551 1.00 0.00 C ATOM 911 O LEU A 75 7.079 4.259 -0.864 1.00 0.00 O ATOM 912 CB LEU A 75 3.944 3.110 -1.842 1.00 0.00 C ATOM 913 CG LEU A 75 2.635 3.483 -2.551 1.00 0.00 C ATOM 914 CD1 LEU A 75 2.694 3.141 -4.039 1.00 0.00 C ATOM 915 CD2 LEU A 75 1.438 2.802 -1.891 1.00 0.00 C ATOM 0 H LEU A 75 5.682 4.740 -3.068 1.00 0.00 H new ATOM 0 HA LEU A 75 4.082 4.841 -0.582 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.583 2.571 -2.542 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.719 2.426 -1.024 1.00 0.00 H new ATOM 0 HG LEU A 75 2.508 4.561 -2.457 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.752 3.417 -4.513 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.511 3.691 -4.507 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.861 2.071 -4.160 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.525 3.085 -2.414 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.563 1.720 -1.938 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.371 3.114 -0.849 1.00 0.00 H new