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 Set 1.1: A 30 HIS : no HD1:sc= -0.0383 K(o=0.0043,f=-1.2) USER MOD Set 1.2: A 31 SER OG : rot 180:sc= 0.0426 USER MOD Single : A 17 CYS SG : rot -21:sc= 0.00142 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0191 USER MOD Single : A 24 GLN : amide:sc= -0.603 K(o=-0.6,f=-2!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0653 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0688 USER MOD Single : A 37 GLN : amide:sc= -0.176 K(o=-0.18,f=-1.1) USER MOD Single : A 40 GLN : amide:sc= -1.36 K(o=-1.4,f=-1.9!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 CYS SG : rot 36:sc= 0.312 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 55:sc= 0.0664 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 17 -2.283 -7.957 3.688 1.00 0.00 N ATOM 27 CA CYS A 17 -2.168 -6.509 3.719 1.00 0.00 C ATOM 28 C CYS A 17 -1.069 -6.093 4.680 1.00 0.00 C ATOM 29 O CYS A 17 -0.955 -6.633 5.781 1.00 0.00 O ATOM 30 CB CYS A 17 -3.495 -5.861 4.125 1.00 0.00 C ATOM 31 SG CYS A 17 -4.353 -6.698 5.480 1.00 0.00 S ATOM 0 HA CYS A 17 -1.914 -6.166 2.716 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.307 -4.827 4.414 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.153 -5.834 3.256 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.925 -7.922 5.575 1.00 0.00 H new ATOM 37 N GLU A 18 -0.264 -5.132 4.262 1.00 0.00 N ATOM 38 CA GLU A 18 0.830 -4.642 5.091 1.00 0.00 C ATOM 39 C GLU A 18 0.765 -3.134 5.210 1.00 0.00 C ATOM 40 O GLU A 18 0.343 -2.456 4.289 1.00 0.00 O ATOM 41 CB GLU A 18 2.181 -5.065 4.513 1.00 0.00 C ATOM 42 CG GLU A 18 3.375 -4.576 5.318 1.00 0.00 C ATOM 43 CD GLU A 18 4.543 -5.539 5.271 1.00 0.00 C ATOM 44 OE1 GLU A 18 4.432 -6.637 5.856 1.00 0.00 O ATOM 45 OE2 GLU A 18 5.570 -5.197 4.648 1.00 0.00 O ATOM 0 H GLU A 18 -0.345 -4.674 3.354 1.00 0.00 H new ATOM 0 HA GLU A 18 0.727 -5.080 6.084 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.216 -6.153 4.454 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.263 -4.688 3.494 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.693 -3.606 4.936 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.073 -4.427 6.355 1.00 0.00 H new ATOM 52 N LEU A 19 1.191 -2.614 6.341 1.00 0.00 N ATOM 53 CA LEU A 19 1.169 -1.170 6.554 1.00 0.00 C ATOM 54 C LEU A 19 2.332 -0.501 5.839 1.00 0.00 C ATOM 55 O LEU A 19 3.483 -0.921 5.956 1.00 0.00 O ATOM 56 CB LEU A 19 1.201 -0.801 8.035 1.00 0.00 C ATOM 57 CG LEU A 19 0.569 -1.815 8.987 1.00 0.00 C ATOM 58 CD1 LEU A 19 0.552 -1.270 10.407 1.00 0.00 C ATOM 59 CD2 LEU A 19 -0.840 -2.167 8.535 1.00 0.00 C ATOM 0 H LEU A 19 1.555 -3.157 7.124 1.00 0.00 H new ATOM 0 HA LEU A 19 0.228 -0.809 6.138 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.240 -0.652 8.330 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.693 0.155 8.163 1.00 0.00 H new ATOM 0 HG LEU A 19 1.171 -2.724 8.972 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.099 -2.004 11.073 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.573 -1.067 10.731 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.028 -0.347 10.436 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.274 -2.890 9.226 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.453 -1.266 8.521 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.804 -2.597 7.534 1.00 0.00 H new ATOM 71 N THR A 20 2.006 0.542 5.099 1.00 0.00 N ATOM 72 CA THR A 20 2.990 1.301 4.344 1.00 0.00 C ATOM 73 C THR A 20 2.682 2.790 4.406 1.00 0.00 C ATOM 74 O THR A 20 1.529 3.188 4.575 1.00 0.00 O ATOM 75 CB THR A 20 3.033 0.833 2.888 1.00 0.00 C ATOM 76 OG1 THR A 20 3.853 1.688 2.112 1.00 0.00 O ATOM 77 CG2 THR A 20 1.671 0.784 2.231 1.00 0.00 C ATOM 0 H THR A 20 1.051 0.889 5.003 1.00 0.00 H new ATOM 0 HA THR A 20 3.968 1.128 4.794 1.00 0.00 H new ATOM 0 HB THR A 20 3.436 -0.179 2.923 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.870 1.372 1.184 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.776 0.444 1.201 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.028 0.094 2.777 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.226 1.779 2.241 1.00 0.00 H new ATOM 85 N VAL A 21 3.713 3.608 4.256 1.00 0.00 N ATOM 86 CA VAL A 21 3.553 5.051 4.280 1.00 0.00 C ATOM 87 C VAL A 21 3.868 5.625 2.911 1.00 0.00 C ATOM 88 O VAL A 21 4.860 5.249 2.287 1.00 0.00 O ATOM 89 CB VAL A 21 4.465 5.722 5.328 1.00 0.00 C ATOM 90 CG1 VAL A 21 3.821 5.679 6.705 1.00 0.00 C ATOM 91 CG2 VAL A 21 5.846 5.077 5.356 1.00 0.00 C ATOM 0 H VAL A 21 4.673 3.293 4.116 1.00 0.00 H new ATOM 0 HA VAL A 21 2.518 5.257 4.553 1.00 0.00 H new ATOM 0 HB VAL A 21 4.593 6.765 5.040 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.480 6.157 7.430 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.868 6.207 6.677 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.653 4.642 6.996 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.464 5.573 6.105 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.749 4.021 5.607 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.314 5.176 4.376 1.00 0.00 H new ATOM 101 N VAL A 22 3.021 6.527 2.436 1.00 0.00 N ATOM 102 CA VAL A 22 3.227 7.124 1.136 1.00 0.00 C ATOM 103 C VAL A 22 4.312 8.185 1.181 1.00 0.00 C ATOM 104 O VAL A 22 4.311 9.058 2.049 1.00 0.00 O ATOM 105 CB VAL A 22 1.941 7.735 0.542 1.00 0.00 C ATOM 106 CG1 VAL A 22 1.203 6.707 -0.294 1.00 0.00 C ATOM 107 CG2 VAL A 22 1.028 8.315 1.612 1.00 0.00 C ATOM 0 H VAL A 22 2.192 6.856 2.931 1.00 0.00 H new ATOM 0 HA VAL A 22 3.540 6.308 0.485 1.00 0.00 H new ATOM 0 HB VAL A 22 2.243 8.563 -0.100 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.298 7.154 -0.706 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.845 6.372 -1.109 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.935 5.855 0.331 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.137 8.733 1.143 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.737 7.528 2.307 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.555 9.101 2.153 1.00 0.00 H new ATOM 117 N LEU A 23 5.242 8.094 0.242 1.00 0.00 N ATOM 118 CA LEU A 23 6.342 9.035 0.172 1.00 0.00 C ATOM 119 C LEU A 23 5.953 10.301 -0.589 1.00 0.00 C ATOM 120 O LEU A 23 6.606 11.333 -0.453 1.00 0.00 O ATOM 121 CB LEU A 23 7.574 8.396 -0.483 1.00 0.00 C ATOM 122 CG LEU A 23 7.721 6.881 -0.293 1.00 0.00 C ATOM 123 CD1 LEU A 23 9.051 6.402 -0.852 1.00 0.00 C ATOM 124 CD2 LEU A 23 7.595 6.512 1.178 1.00 0.00 C ATOM 0 H LEU A 23 5.254 7.375 -0.482 1.00 0.00 H new ATOM 0 HA LEU A 23 6.589 9.312 1.197 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.545 8.608 -1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.466 8.881 -0.086 1.00 0.00 H new ATOM 0 HG LEU A 23 6.919 6.386 -0.840 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.139 5.325 -0.709 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.102 6.632 -1.916 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.866 6.905 -0.332 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.702 5.433 1.293 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.375 7.017 1.748 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.618 6.821 1.548 1.00 0.00 H new ATOM 136 N GLN A 24 4.897 10.225 -1.399 1.00 0.00 N ATOM 137 CA GLN A 24 4.458 11.376 -2.160 1.00 0.00 C ATOM 138 C GLN A 24 2.934 11.405 -2.265 1.00 0.00 C ATOM 139 O GLN A 24 2.286 10.358 -2.280 1.00 0.00 O ATOM 140 CB GLN A 24 5.149 11.380 -3.537 1.00 0.00 C ATOM 141 CG GLN A 24 4.429 10.673 -4.687 1.00 0.00 C ATOM 142 CD GLN A 24 4.532 11.438 -5.993 1.00 0.00 C ATOM 143 OE1 GLN A 24 4.684 12.660 -5.999 1.00 0.00 O ATOM 144 NE2 GLN A 24 4.449 10.721 -7.107 1.00 0.00 N ATOM 0 H GLN A 24 4.339 9.383 -1.539 1.00 0.00 H new ATOM 0 HA GLN A 24 4.749 12.291 -1.643 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.313 12.417 -3.829 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.132 10.922 -3.422 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.852 9.677 -4.819 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.378 10.542 -4.428 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.323 9.710 -7.055 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.511 11.181 -8.015 1.00 0.00 H new ATOM 153 N ASP A 25 2.366 12.602 -2.348 1.00 0.00 N ATOM 154 CA ASP A 25 0.916 12.735 -2.464 1.00 0.00 C ATOM 155 C ASP A 25 0.477 12.244 -3.832 1.00 0.00 C ATOM 156 O ASP A 25 1.200 12.384 -4.819 1.00 0.00 O ATOM 157 CB ASP A 25 0.403 14.176 -2.261 1.00 0.00 C ATOM 158 CG ASP A 25 1.440 15.161 -1.744 1.00 0.00 C ATOM 159 OD1 ASP A 25 2.525 15.257 -2.354 1.00 0.00 O ATOM 160 OD2 ASP A 25 1.164 15.835 -0.728 1.00 0.00 O ATOM 0 H ASP A 25 2.877 13.484 -2.338 1.00 0.00 H new ATOM 0 HA ASP A 25 0.486 12.133 -1.664 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.016 14.545 -3.211 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.434 14.153 -1.563 1.00 0.00 H new ATOM 165 N PHE A 26 -0.707 11.680 -3.879 1.00 0.00 N ATOM 166 CA PHE A 26 -1.256 11.172 -5.122 1.00 0.00 C ATOM 167 C PHE A 26 -2.749 11.365 -5.185 1.00 0.00 C ATOM 168 O PHE A 26 -3.422 11.418 -4.169 1.00 0.00 O ATOM 169 CB PHE A 26 -0.945 9.694 -5.304 1.00 0.00 C ATOM 170 CG PHE A 26 -1.241 9.199 -6.692 1.00 0.00 C ATOM 171 CD1 PHE A 26 -0.308 9.343 -7.705 1.00 0.00 C ATOM 172 CD2 PHE A 26 -2.452 8.588 -6.981 1.00 0.00 C ATOM 173 CE1 PHE A 26 -0.576 8.887 -8.983 1.00 0.00 C ATOM 174 CE2 PHE A 26 -2.725 8.132 -8.257 1.00 0.00 C ATOM 175 CZ PHE A 26 -1.785 8.281 -9.259 1.00 0.00 C ATOM 0 H PHE A 26 -1.314 11.559 -3.068 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.785 11.741 -5.924 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.107 9.519 -5.078 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.526 9.115 -4.586 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.640 9.817 -7.495 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.189 8.467 -6.201 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.160 9.005 -9.764 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.672 7.660 -8.471 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.996 7.924 -10.256 1.00 0.00 H new ATOM 185 N SER A 27 -3.259 11.457 -6.391 1.00 0.00 N ATOM 186 CA SER A 27 -4.660 11.610 -6.612 1.00 0.00 C ATOM 187 C SER A 27 -5.125 10.544 -7.593 1.00 0.00 C ATOM 188 O SER A 27 -4.438 10.247 -8.569 1.00 0.00 O ATOM 189 CB SER A 27 -4.929 12.990 -7.167 1.00 0.00 C ATOM 190 OG SER A 27 -3.822 13.473 -7.908 1.00 0.00 O ATOM 0 H SER A 27 -2.702 11.427 -7.245 1.00 0.00 H new ATOM 0 HA SER A 27 -5.205 11.495 -5.675 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.812 12.961 -7.806 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.149 13.676 -6.349 1.00 0.00 H new ATOM 0 HG SER A 27 -4.026 14.366 -8.256 1.00 0.00 H new ATOM 196 N ALA A 28 -6.270 9.953 -7.308 1.00 0.00 N ATOM 197 CA ALA A 28 -6.827 8.897 -8.128 1.00 0.00 C ATOM 198 C ALA A 28 -6.863 9.226 -9.615 1.00 0.00 C ATOM 199 O ALA A 28 -6.386 10.270 -10.061 1.00 0.00 O ATOM 200 CB ALA A 28 -8.225 8.564 -7.651 1.00 0.00 C ATOM 0 H ALA A 28 -6.841 10.194 -6.498 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.163 8.040 -8.016 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.641 7.769 -8.270 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.186 8.233 -6.613 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.856 9.450 -7.726 1.00 0.00 H new ATOM 206 N ALA A 29 -7.450 8.304 -10.368 1.00 0.00 N ATOM 207 CA ALA A 29 -7.586 8.431 -11.812 1.00 0.00 C ATOM 208 C ALA A 29 -8.230 7.176 -12.386 1.00 0.00 C ATOM 209 O ALA A 29 -8.997 7.242 -13.346 1.00 0.00 O ATOM 210 CB ALA A 29 -6.233 8.679 -12.466 1.00 0.00 C ATOM 0 H ALA A 29 -7.847 7.443 -9.991 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.226 9.288 -12.024 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.361 8.770 -13.545 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.802 9.600 -12.073 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.566 7.845 -12.249 1.00 0.00 H new ATOM 216 N HIS A 30 -7.913 6.030 -11.786 1.00 0.00 N ATOM 217 CA HIS A 30 -8.462 4.758 -12.232 1.00 0.00 C ATOM 218 C HIS A 30 -9.582 4.275 -11.309 1.00 0.00 C ATOM 219 O HIS A 30 -9.902 4.899 -10.294 1.00 0.00 O ATOM 220 CB HIS A 30 -7.366 3.696 -12.333 1.00 0.00 C ATOM 221 CG HIS A 30 -7.557 2.745 -13.473 1.00 0.00 C ATOM 222 ND1 HIS A 30 -8.045 1.465 -13.312 1.00 0.00 N ATOM 223 CD2 HIS A 30 -7.324 2.893 -14.798 1.00 0.00 C ATOM 224 CE1 HIS A 30 -8.103 0.867 -14.488 1.00 0.00 C ATOM 225 NE2 HIS A 30 -7.671 1.711 -15.407 1.00 0.00 N ATOM 0 H HIS A 30 -7.279 5.960 -10.990 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.887 4.918 -13.223 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.401 4.191 -12.441 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.332 3.131 -11.401 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.937 3.776 -15.286 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.446 -0.141 -14.668 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.606 1.517 -16.406 1.00 0.00 H new ATOM 234 N SER A 31 -10.175 3.156 -11.689 1.00 0.00 N ATOM 235 CA SER A 31 -11.281 2.557 -10.945 1.00 0.00 C ATOM 236 C SER A 31 -10.946 2.357 -9.473 1.00 0.00 C ATOM 237 O SER A 31 -11.648 2.856 -8.595 1.00 0.00 O ATOM 238 CB SER A 31 -11.669 1.216 -11.570 1.00 0.00 C ATOM 239 OG SER A 31 -11.532 1.253 -12.981 1.00 0.00 O ATOM 0 H SER A 31 -9.906 2.633 -12.522 1.00 0.00 H new ATOM 0 HA SER A 31 -12.120 3.251 -11.002 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.041 0.425 -11.161 1.00 0.00 H new ATOM 0 HB3 SER A 31 -12.699 0.973 -11.307 1.00 0.00 H new ATOM 0 HG SER A 31 -11.784 0.384 -13.357 1.00 0.00 H new ATOM 245 N SER A 32 -9.883 1.614 -9.211 1.00 0.00 N ATOM 246 CA SER A 32 -9.471 1.336 -7.843 1.00 0.00 C ATOM 247 C SER A 32 -8.435 2.342 -7.352 1.00 0.00 C ATOM 248 O SER A 32 -7.530 1.985 -6.601 1.00 0.00 O ATOM 249 CB SER A 32 -8.907 -0.083 -7.748 1.00 0.00 C ATOM 250 OG SER A 32 -8.257 -0.456 -8.951 1.00 0.00 O ATOM 0 H SER A 32 -9.290 1.193 -9.926 1.00 0.00 H new ATOM 0 HA SER A 32 -10.350 1.424 -7.204 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.204 -0.143 -6.917 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.713 -0.785 -7.534 1.00 0.00 H new ATOM 0 HG SER A 32 -7.904 -1.366 -8.864 1.00 0.00 H new ATOM 256 N GLU A 33 -8.559 3.599 -7.782 1.00 0.00 N ATOM 257 CA GLU A 33 -7.623 4.628 -7.381 1.00 0.00 C ATOM 258 C GLU A 33 -8.228 5.579 -6.362 1.00 0.00 C ATOM 259 O GLU A 33 -9.444 5.761 -6.302 1.00 0.00 O ATOM 260 CB GLU A 33 -7.193 5.418 -8.604 1.00 0.00 C ATOM 261 CG GLU A 33 -6.007 4.818 -9.307 1.00 0.00 C ATOM 262 CD GLU A 33 -4.919 5.830 -9.611 1.00 0.00 C ATOM 263 OE1 GLU A 33 -5.256 6.993 -9.916 1.00 0.00 O ATOM 264 OE2 GLU A 33 -3.728 5.457 -9.544 1.00 0.00 O ATOM 0 H GLU A 33 -9.299 3.919 -8.406 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.767 4.138 -6.918 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.028 5.480 -9.302 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.952 6.438 -8.304 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.591 4.021 -8.690 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.339 4.359 -10.239 1.00 0.00 H new ATOM 271 N LEU A 34 -7.359 6.209 -5.589 1.00 0.00 N ATOM 272 CA LEU A 34 -7.771 7.176 -4.595 1.00 0.00 C ATOM 273 C LEU A 34 -6.658 8.177 -4.316 1.00 0.00 C ATOM 274 O LEU A 34 -5.503 7.963 -4.681 1.00 0.00 O ATOM 275 CB LEU A 34 -8.228 6.500 -3.311 1.00 0.00 C ATOM 276 CG LEU A 34 -7.610 5.141 -2.984 1.00 0.00 C ATOM 277 CD1 LEU A 34 -6.285 5.307 -2.268 1.00 0.00 C ATOM 278 CD2 LEU A 34 -8.575 4.357 -2.117 1.00 0.00 C ATOM 0 H LEU A 34 -6.351 6.062 -5.636 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.624 7.719 -5.001 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.021 7.175 -2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.310 6.377 -3.359 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.424 4.602 -3.913 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.866 4.326 -2.046 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.595 5.861 -2.904 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.440 5.854 -1.338 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.143 3.385 -1.878 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.764 4.906 -1.195 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.513 4.215 -2.654 1.00 0.00 H new ATOM 290 N SER A 35 -7.027 9.280 -3.681 1.00 0.00 N ATOM 291 CA SER A 35 -6.098 10.334 -3.359 1.00 0.00 C ATOM 292 C SER A 35 -5.461 10.119 -2.000 1.00 0.00 C ATOM 293 O SER A 35 -6.131 9.824 -1.011 1.00 0.00 O ATOM 294 CB SER A 35 -6.805 11.688 -3.400 1.00 0.00 C ATOM 295 OG SER A 35 -8.176 11.558 -3.065 1.00 0.00 O ATOM 0 H SER A 35 -7.983 9.462 -3.377 1.00 0.00 H new ATOM 0 HA SER A 35 -5.304 10.319 -4.106 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.321 12.375 -2.706 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.710 12.121 -4.396 1.00 0.00 H new ATOM 0 HG SER A 35 -8.605 12.438 -3.097 1.00 0.00 H new ATOM 301 N ILE A 36 -4.155 10.282 -1.980 1.00 0.00 N ATOM 302 CA ILE A 36 -3.366 10.125 -0.772 1.00 0.00 C ATOM 303 C ILE A 36 -2.388 11.284 -0.622 1.00 0.00 C ATOM 304 O ILE A 36 -2.196 12.074 -1.548 1.00 0.00 O ATOM 305 CB ILE A 36 -2.583 8.800 -0.784 1.00 0.00 C ATOM 306 CG1 ILE A 36 -1.736 8.709 -2.053 1.00 0.00 C ATOM 307 CG2 ILE A 36 -3.542 7.621 -0.690 1.00 0.00 C ATOM 308 CD1 ILE A 36 -0.341 9.265 -1.897 1.00 0.00 C ATOM 0 H ILE A 36 -3.606 10.528 -2.804 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.056 10.116 0.072 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.919 8.769 0.080 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.669 7.665 -2.359 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.243 9.245 -2.856 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.976 6.690 -0.699 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.113 7.689 0.236 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.225 7.639 -1.539 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.198 9.165 -2.839 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -0.398 10.318 -1.622 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.185 8.714 -1.118 1.00 0.00 H new ATOM 320 N GLN A 37 -1.781 11.382 0.548 1.00 0.00 N ATOM 321 CA GLN A 37 -0.835 12.431 0.843 1.00 0.00 C ATOM 322 C GLN A 37 0.432 11.871 1.474 1.00 0.00 C ATOM 323 O GLN A 37 0.396 10.887 2.202 1.00 0.00 O ATOM 324 CB GLN A 37 -1.477 13.446 1.774 1.00 0.00 C ATOM 325 CG GLN A 37 -2.131 14.607 1.043 1.00 0.00 C ATOM 326 CD GLN A 37 -3.565 14.844 1.478 1.00 0.00 C ATOM 327 OE1 GLN A 37 -3.948 14.517 2.603 1.00 0.00 O ATOM 328 NE2 GLN A 37 -4.367 15.415 0.587 1.00 0.00 N ATOM 0 H GLN A 37 -1.934 10.732 1.319 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.556 12.916 -0.092 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.226 12.944 2.386 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.719 13.835 2.454 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.550 15.513 1.216 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.109 14.414 -0.029 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -4.008 15.670 -0.333 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.342 15.599 0.823 1.00 0.00 H new ATOM 337 N VAL A 38 1.547 12.518 1.186 1.00 0.00 N ATOM 338 CA VAL A 38 2.839 12.099 1.715 1.00 0.00 C ATOM 339 C VAL A 38 2.882 12.198 3.242 1.00 0.00 C ATOM 340 O VAL A 38 2.726 13.282 3.805 1.00 0.00 O ATOM 341 CB VAL A 38 3.974 12.967 1.128 1.00 0.00 C ATOM 342 CG1 VAL A 38 3.746 14.436 1.453 1.00 0.00 C ATOM 343 CG2 VAL A 38 5.335 12.508 1.636 1.00 0.00 C ATOM 0 H VAL A 38 1.587 13.341 0.585 1.00 0.00 H new ATOM 0 HA VAL A 38 2.980 11.058 1.425 1.00 0.00 H new ATOM 0 HB VAL A 38 3.964 12.848 0.045 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.556 15.032 1.031 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.797 14.760 1.026 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.722 14.570 2.534 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.115 13.137 1.206 1.00 0.00 H new ATOM 0 HG22 VAL A 38 5.363 12.587 2.723 1.00 0.00 H new ATOM 0 HG23 VAL A 38 5.502 11.472 1.343 1.00 0.00 H new ATOM 353 N GLY A 39 3.130 11.069 3.907 1.00 0.00 N ATOM 354 CA GLY A 39 3.227 11.074 5.358 1.00 0.00 C ATOM 355 C GLY A 39 2.202 10.210 6.057 1.00 0.00 C ATOM 356 O GLY A 39 2.422 9.775 7.188 1.00 0.00 O ATOM 0 H GLY A 39 3.264 10.157 3.470 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.223 10.737 5.644 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.123 12.099 5.713 1.00 0.00 H new ATOM 360 N GLN A 40 1.078 9.969 5.407 1.00 0.00 N ATOM 361 CA GLN A 40 0.030 9.168 5.994 1.00 0.00 C ATOM 362 C GLN A 40 0.382 7.688 5.981 1.00 0.00 C ATOM 363 O GLN A 40 1.367 7.276 5.369 1.00 0.00 O ATOM 364 CB GLN A 40 -1.277 9.418 5.263 1.00 0.00 C ATOM 365 CG GLN A 40 -1.308 8.836 3.880 1.00 0.00 C ATOM 366 CD GLN A 40 -2.563 9.195 3.111 1.00 0.00 C ATOM 367 OE1 GLN A 40 -2.998 10.347 3.109 1.00 0.00 O ATOM 368 NE2 GLN A 40 -3.155 8.205 2.451 1.00 0.00 N ATOM 0 H GLN A 40 0.871 10.319 4.471 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.082 9.463 7.037 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.096 8.996 5.845 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.450 10.492 5.201 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.437 9.186 3.326 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.228 7.751 3.947 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.760 7.265 2.480 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.004 8.385 1.915 1.00 0.00 H new ATOM 377 N THR A 41 -0.444 6.892 6.646 1.00 0.00 N ATOM 378 CA THR A 41 -0.231 5.450 6.696 1.00 0.00 C ATOM 379 C THR A 41 -1.411 4.701 6.115 1.00 0.00 C ATOM 380 O THR A 41 -2.520 4.747 6.649 1.00 0.00 O ATOM 381 CB THR A 41 0.019 4.941 8.129 1.00 0.00 C ATOM 382 OG1 THR A 41 1.326 5.274 8.560 1.00 0.00 O ATOM 383 CG2 THR A 41 -0.147 3.419 8.273 1.00 0.00 C ATOM 0 H THR A 41 -1.265 7.217 7.157 1.00 0.00 H new ATOM 0 HA THR A 41 0.660 5.259 6.099 1.00 0.00 H new ATOM 0 HB THR A 41 -0.736 5.431 8.744 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.464 4.944 9.472 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.043 3.128 9.306 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.163 3.136 7.998 1.00 0.00 H new ATOM 0 HG23 THR A 41 0.561 2.912 7.617 1.00 0.00 H new ATOM 391 N VAL A 42 -1.143 3.958 5.068 1.00 0.00 N ATOM 392 CA VAL A 42 -2.143 3.136 4.464 1.00 0.00 C ATOM 393 C VAL A 42 -1.548 1.758 4.211 1.00 0.00 C ATOM 394 O VAL A 42 -0.393 1.620 3.816 1.00 0.00 O ATOM 395 CB VAL A 42 -2.698 3.777 3.172 1.00 0.00 C ATOM 396 CG1 VAL A 42 -3.072 2.727 2.157 1.00 0.00 C ATOM 397 CG2 VAL A 42 -3.908 4.643 3.489 1.00 0.00 C ATOM 0 H VAL A 42 -0.228 3.912 4.619 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.994 3.037 5.138 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.912 4.400 2.746 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.459 3.210 1.260 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.191 2.138 1.901 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.837 2.073 2.575 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.288 5.088 2.569 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.686 4.029 3.944 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.618 5.433 4.182 1.00 0.00 H new ATOM 407 N GLU A 43 -2.361 0.757 4.452 1.00 0.00 N ATOM 408 CA GLU A 43 -1.955 -0.616 4.267 1.00 0.00 C ATOM 409 C GLU A 43 -2.010 -1.018 2.795 1.00 0.00 C ATOM 410 O GLU A 43 -2.988 -0.744 2.105 1.00 0.00 O ATOM 411 CB GLU A 43 -2.864 -1.535 5.081 1.00 0.00 C ATOM 412 CG GLU A 43 -4.315 -1.500 4.621 1.00 0.00 C ATOM 413 CD GLU A 43 -5.244 -2.238 5.564 1.00 0.00 C ATOM 414 OE1 GLU A 43 -5.420 -3.461 5.390 1.00 0.00 O ATOM 415 OE2 GLU A 43 -5.797 -1.590 6.478 1.00 0.00 O ATOM 0 H GLU A 43 -3.320 0.871 4.781 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.925 -0.713 4.609 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.492 -2.557 5.013 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.815 -1.247 6.131 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.640 -0.463 4.535 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.388 -1.941 3.627 1.00 0.00 H new ATOM 422 N LEU A 44 -0.956 -1.675 2.321 1.00 0.00 N ATOM 423 CA LEU A 44 -0.891 -2.123 0.953 1.00 0.00 C ATOM 424 C LEU A 44 -1.717 -3.369 0.747 1.00 0.00 C ATOM 425 O LEU A 44 -1.829 -4.220 1.642 1.00 0.00 O ATOM 426 CB LEU A 44 0.536 -2.399 0.529 1.00 0.00 C ATOM 427 CG LEU A 44 1.385 -3.194 1.533 1.00 0.00 C ATOM 428 CD1 LEU A 44 1.947 -4.454 0.889 1.00 0.00 C ATOM 429 CD2 LEU A 44 2.507 -2.334 2.091 1.00 0.00 C ATOM 0 H LEU A 44 -0.133 -1.906 2.878 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.295 -1.319 0.338 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.517 -2.944 -0.415 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.030 -1.446 0.337 1.00 0.00 H new ATOM 0 HG LEU A 44 0.739 -3.492 2.359 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.544 -5.000 1.619 1.00 0.00 H new ATOM 0 HD12 LEU A 44 1.127 -5.085 0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.573 -4.180 0.040 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.095 -2.918 2.800 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.149 -1.999 1.276 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.083 -1.467 2.598 1.00 0.00 H new ATOM 441 N LEU A 45 -2.274 -3.458 -0.452 1.00 0.00 N ATOM 442 CA LEU A 45 -3.104 -4.588 -0.848 1.00 0.00 C ATOM 443 C LEU A 45 -2.236 -5.781 -1.238 1.00 0.00 C ATOM 444 O LEU A 45 -2.392 -6.875 -0.700 1.00 0.00 O ATOM 445 CB LEU A 45 -4.025 -4.208 -2.018 1.00 0.00 C ATOM 446 CG LEU A 45 -4.560 -2.765 -2.022 1.00 0.00 C ATOM 447 CD1 LEU A 45 -5.066 -2.391 -3.408 1.00 0.00 C ATOM 448 CD2 LEU A 45 -5.669 -2.595 -1.003 1.00 0.00 C ATOM 0 H LEU A 45 -2.164 -2.750 -1.178 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.722 -4.864 0.006 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.483 -4.375 -2.949 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.876 -4.889 -2.019 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.739 -2.101 -1.752 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.441 -1.368 -3.395 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.250 -2.469 -4.127 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.870 -3.068 -3.697 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.030 -1.567 -1.026 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.489 -3.273 -1.241 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.287 -2.823 -0.008 1.00 0.00 H new ATOM 460 N GLU A 46 -1.317 -5.563 -2.174 1.00 0.00 N ATOM 461 CA GLU A 46 -0.422 -6.604 -2.631 1.00 0.00 C ATOM 462 C GLU A 46 1.009 -6.077 -2.656 1.00 0.00 C ATOM 463 O GLU A 46 1.285 -4.972 -2.190 1.00 0.00 O ATOM 464 CB GLU A 46 -0.838 -7.117 -4.022 1.00 0.00 C ATOM 465 CG GLU A 46 -1.527 -6.086 -4.901 1.00 0.00 C ATOM 466 CD GLU A 46 -1.779 -6.594 -6.307 1.00 0.00 C ATOM 467 OE1 GLU A 46 -1.791 -7.828 -6.500 1.00 0.00 O ATOM 468 OE2 GLU A 46 -1.964 -5.757 -7.217 1.00 0.00 O ATOM 0 H GLU A 46 -1.177 -4.662 -2.631 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.479 -7.444 -1.938 1.00 0.00 H new ATOM 0 HB2 GLU A 46 0.049 -7.481 -4.540 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.505 -7.970 -3.895 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.476 -5.802 -4.446 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -0.914 -5.186 -4.948 1.00 0.00 H new ATOM 577 N GLY A 53 8.361 -2.218 -8.593 1.00 0.00 N ATOM 578 CA GLY A 53 8.438 -0.777 -8.505 1.00 0.00 C ATOM 579 C GLY A 53 7.125 -0.128 -8.134 1.00 0.00 C ATOM 580 O GLY A 53 7.051 1.089 -8.027 1.00 0.00 O ATOM 0 HA2 GLY A 53 9.191 -0.505 -7.765 1.00 0.00 H new ATOM 0 HA3 GLY A 53 8.774 -0.379 -9.463 1.00 0.00 H new ATOM 584 N TRP A 54 6.084 -0.934 -7.982 1.00 0.00 N ATOM 585 CA TRP A 54 4.756 -0.451 -7.657 1.00 0.00 C ATOM 586 C TRP A 54 4.270 -0.884 -6.262 1.00 0.00 C ATOM 587 O TRP A 54 4.799 -1.824 -5.670 1.00 0.00 O ATOM 588 CB TRP A 54 3.789 -0.941 -8.728 1.00 0.00 C ATOM 589 CG TRP A 54 3.160 -2.277 -8.440 1.00 0.00 C ATOM 590 CD1 TRP A 54 3.745 -3.351 -7.839 1.00 0.00 C ATOM 591 CD2 TRP A 54 1.821 -2.650 -8.719 1.00 0.00 C ATOM 592 NE1 TRP A 54 2.839 -4.386 -7.743 1.00 0.00 N ATOM 593 CE2 TRP A 54 1.647 -3.975 -8.283 1.00 0.00 C ATOM 594 CE3 TRP A 54 0.757 -1.984 -9.302 1.00 0.00 C ATOM 595 CZ2 TRP A 54 0.436 -4.648 -8.419 1.00 0.00 C ATOM 596 CZ3 TRP A 54 -0.449 -2.646 -9.441 1.00 0.00 C ATOM 597 CH2 TRP A 54 -0.600 -3.969 -9.002 1.00 0.00 C ATOM 0 H TRP A 54 6.141 -1.947 -8.082 1.00 0.00 H new ATOM 0 HA TRP A 54 4.796 0.638 -7.633 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.998 -0.201 -8.851 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.320 -1.001 -9.678 1.00 0.00 H new ATOM 0 HD1 TRP A 54 4.766 -3.386 -7.490 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.024 -5.304 -7.338 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.867 -0.965 -9.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.318 -5.666 -8.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.287 -2.137 -9.894 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.553 -4.462 -9.126 1.00 0.00 H new ATOM 608 N CYS A 55 3.223 -0.208 -5.776 1.00 0.00 N ATOM 609 CA CYS A 55 2.620 -0.533 -4.496 1.00 0.00 C ATOM 610 C CYS A 55 1.188 -0.010 -4.441 1.00 0.00 C ATOM 611 O CYS A 55 0.820 0.913 -5.157 1.00 0.00 O ATOM 612 CB CYS A 55 3.427 0.038 -3.346 1.00 0.00 C ATOM 613 SG CYS A 55 4.664 -1.093 -2.668 1.00 0.00 S ATOM 0 H CYS A 55 2.779 0.572 -6.261 1.00 0.00 H new ATOM 0 HA CYS A 55 2.610 -1.618 -4.396 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.928 0.945 -3.685 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.744 0.330 -2.549 1.00 0.00 H new ATOM 0 HG CYS A 55 5.173 -1.806 -3.629 1.00 0.00 H new ATOM 619 N LEU A 56 0.377 -0.629 -3.613 1.00 0.00 N ATOM 620 CA LEU A 56 -1.019 -0.252 -3.485 1.00 0.00 C ATOM 621 C LEU A 56 -1.326 0.321 -2.109 1.00 0.00 C ATOM 622 O LEU A 56 -0.574 0.106 -1.160 1.00 0.00 O ATOM 623 CB LEU A 56 -1.874 -1.474 -3.759 1.00 0.00 C ATOM 624 CG LEU A 56 -2.060 -1.836 -5.242 1.00 0.00 C ATOM 625 CD1 LEU A 56 -0.797 -1.557 -6.058 1.00 0.00 C ATOM 626 CD2 LEU A 56 -2.460 -3.296 -5.383 1.00 0.00 C ATOM 0 H LEU A 56 0.660 -1.403 -3.012 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.242 0.532 -4.208 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.430 -2.328 -3.248 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.857 -1.314 -3.316 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.856 -1.204 -5.636 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -0.970 -1.826 -7.100 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.549 -0.498 -5.993 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.029 -2.148 -5.663 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.588 -3.538 -6.438 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.682 -3.929 -4.957 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.398 -3.469 -4.855 1.00 0.00 H new ATOM 638 N VAL A 57 -2.424 1.073 -2.005 1.00 0.00 N ATOM 639 CA VAL A 57 -2.798 1.685 -0.730 1.00 0.00 C ATOM 640 C VAL A 57 -4.282 1.458 -0.397 1.00 0.00 C ATOM 641 O VAL A 57 -5.155 1.844 -1.155 1.00 0.00 O ATOM 642 CB VAL A 57 -2.509 3.217 -0.745 1.00 0.00 C ATOM 643 CG1 VAL A 57 -1.101 3.515 -0.241 1.00 0.00 C ATOM 644 CG2 VAL A 57 -2.717 3.814 -2.131 1.00 0.00 C ATOM 0 H VAL A 57 -3.061 1.270 -2.777 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.193 1.204 0.038 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.223 3.686 -0.069 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.927 4.591 -0.262 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.996 3.151 0.781 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.373 3.017 -0.881 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.506 4.883 -2.102 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.045 3.331 -2.840 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.749 3.656 -2.444 1.00 0.00 H new ATOM 816 N GLY A 68 -6.162 2.023 -3.437 1.00 0.00 N ATOM 817 CA GLY A 68 -5.525 2.870 -4.432 1.00 0.00 C ATOM 818 C GLY A 68 -4.305 2.248 -5.073 1.00 0.00 C ATOM 819 O GLY A 68 -3.893 1.145 -4.712 1.00 0.00 O ATOM 0 HA2 GLY A 68 -6.250 3.109 -5.210 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.238 3.811 -3.964 1.00 0.00 H new ATOM 823 N LEU A 69 -3.727 2.966 -6.034 1.00 0.00 N ATOM 824 CA LEU A 69 -2.551 2.488 -6.745 1.00 0.00 C ATOM 825 C LEU A 69 -1.562 3.604 -7.057 1.00 0.00 C ATOM 826 O LEU A 69 -1.933 4.680 -7.527 1.00 0.00 O ATOM 827 CB LEU A 69 -2.971 1.786 -8.029 1.00 0.00 C ATOM 828 CG LEU A 69 -3.161 0.285 -7.881 1.00 0.00 C ATOM 829 CD1 LEU A 69 -4.552 -0.034 -7.347 1.00 0.00 C ATOM 830 CD2 LEU A 69 -2.910 -0.411 -9.207 1.00 0.00 C ATOM 0 H LEU A 69 -4.058 3.882 -6.336 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.040 1.784 -6.088 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.903 2.226 -8.383 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -2.219 1.973 -8.795 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.435 -0.088 -7.158 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.665 -1.114 -7.249 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.684 0.435 -6.372 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -5.303 0.349 -8.038 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.050 -1.485 -9.086 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -3.610 -0.036 -9.953 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -1.890 -0.212 -9.535 1.00 0.00 H new ATOM 842 N VAL A 70 -0.293 3.313 -6.801 1.00 0.00 N ATOM 843 CA VAL A 70 0.799 4.244 -7.050 1.00 0.00 C ATOM 844 C VAL A 70 2.088 3.454 -7.094 1.00 0.00 C ATOM 845 O VAL A 70 2.130 2.339 -6.581 1.00 0.00 O ATOM 846 CB VAL A 70 0.905 5.346 -5.964 1.00 0.00 C ATOM 847 CG1 VAL A 70 0.178 6.599 -6.414 1.00 0.00 C ATOM 848 CG2 VAL A 70 0.364 4.868 -4.616 1.00 0.00 C ATOM 0 H VAL A 70 0.009 2.419 -6.413 1.00 0.00 H new ATOM 0 HA VAL A 70 0.607 4.751 -7.996 1.00 0.00 H new ATOM 0 HB VAL A 70 1.962 5.577 -5.829 1.00 0.00 H new ATOM 0 HG11 VAL A 70 0.260 7.364 -5.642 1.00 0.00 H new ATOM 0 HG12 VAL A 70 0.624 6.966 -7.338 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -0.873 6.368 -6.585 1.00 0.00 H new ATOM 0 HG21 VAL A 70 0.456 5.669 -3.882 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -0.685 4.592 -4.722 1.00 0.00 H new ATOM 0 HG23 VAL A 70 0.935 4.002 -4.281 1.00 0.00 H new ATOM 858 N PRO A 71 3.168 3.968 -7.687 1.00 0.00 N ATOM 859 CA PRO A 71 4.396 3.227 -7.729 1.00 0.00 C ATOM 860 C PRO A 71 5.158 3.367 -6.423 1.00 0.00 C ATOM 861 O PRO A 71 4.918 4.289 -5.645 1.00 0.00 O ATOM 862 CB PRO A 71 5.167 3.816 -8.910 1.00 0.00 C ATOM 863 CG PRO A 71 4.340 4.968 -9.411 1.00 0.00 C ATOM 864 CD PRO A 71 3.307 5.262 -8.350 1.00 0.00 C ATOM 0 HA PRO A 71 4.234 2.156 -7.855 1.00 0.00 H new ATOM 0 HB2 PRO A 71 6.157 4.151 -8.601 1.00 0.00 H new ATOM 0 HB3 PRO A 71 5.312 3.071 -9.692 1.00 0.00 H new ATOM 0 HG2 PRO A 71 4.966 5.842 -9.593 1.00 0.00 H new ATOM 0 HG3 PRO A 71 3.861 4.716 -10.357 1.00 0.00 H new ATOM 0 HD2 PRO A 71 3.640 6.038 -7.661 1.00 0.00 H new ATOM 0 HD3 PRO A 71 2.365 5.601 -8.782 1.00 0.00 H new ATOM 872 N SER A 72 6.067 2.435 -6.185 1.00 0.00 N ATOM 873 CA SER A 72 6.880 2.408 -4.973 1.00 0.00 C ATOM 874 C SER A 72 7.404 3.799 -4.592 1.00 0.00 C ATOM 875 O SER A 72 7.644 4.077 -3.419 1.00 0.00 O ATOM 876 CB SER A 72 8.053 1.443 -5.170 1.00 0.00 C ATOM 877 OG SER A 72 9.093 1.695 -4.242 1.00 0.00 O ATOM 0 H SER A 72 6.265 1.670 -6.830 1.00 0.00 H new ATOM 0 HA SER A 72 6.246 2.068 -4.154 1.00 0.00 H new ATOM 0 HB2 SER A 72 7.704 0.417 -5.057 1.00 0.00 H new ATOM 0 HB3 SER A 72 8.438 1.539 -6.185 1.00 0.00 H new ATOM 0 HG SER A 72 9.826 1.062 -4.392 1.00 0.00 H new ATOM 883 N SER A 73 7.573 4.672 -5.584 1.00 0.00 N ATOM 884 CA SER A 73 8.059 6.026 -5.330 1.00 0.00 C ATOM 885 C SER A 73 7.183 6.735 -4.297 1.00 0.00 C ATOM 886 O SER A 73 7.681 7.504 -3.475 1.00 0.00 O ATOM 887 CB SER A 73 8.087 6.833 -6.630 1.00 0.00 C ATOM 888 OG SER A 73 8.948 6.235 -7.583 1.00 0.00 O ATOM 0 H SER A 73 7.382 4.467 -6.565 1.00 0.00 H new ATOM 0 HA SER A 73 9.072 5.953 -4.933 1.00 0.00 H new ATOM 0 HB2 SER A 73 7.079 6.904 -7.040 1.00 0.00 H new ATOM 0 HB3 SER A 73 8.419 7.850 -6.423 1.00 0.00 H new ATOM 0 HG SER A 73 8.947 6.769 -8.405 1.00 0.00 H new ATOM 894 N THR A 74 5.880 6.465 -4.341 1.00 0.00 N ATOM 895 CA THR A 74 4.932 7.069 -3.407 1.00 0.00 C ATOM 896 C THR A 74 4.518 6.068 -2.334 1.00 0.00 C ATOM 897 O THR A 74 3.535 6.291 -1.641 1.00 0.00 O ATOM 898 CB THR A 74 3.679 7.579 -4.149 1.00 0.00 C ATOM 899 OG1 THR A 74 2.510 6.851 -3.809 1.00 0.00 O ATOM 900 CG2 THR A 74 3.807 7.521 -5.642 1.00 0.00 C ATOM 0 H THR A 74 5.455 5.829 -5.016 1.00 0.00 H new ATOM 0 HA THR A 74 5.429 7.914 -2.931 1.00 0.00 H new ATOM 0 HB THR A 74 3.593 8.616 -3.826 1.00 0.00 H new ATOM 0 HG1 THR A 74 2.389 6.861 -2.837 1.00 0.00 H new ATOM 0 HG21 THR A 74 2.891 7.894 -6.100 1.00 0.00 H new ATOM 0 HG22 THR A 74 4.649 8.137 -5.959 1.00 0.00 H new ATOM 0 HG23 THR A 74 3.974 6.490 -5.953 1.00 0.00 H new ATOM 908 N LEU A 75 5.241 4.962 -2.214 1.00 0.00 N ATOM 909 CA LEU A 75 4.907 3.954 -1.239 1.00 0.00 C ATOM 910 C LEU A 75 6.156 3.367 -0.602 1.00 0.00 C ATOM 911 O LEU A 75 7.099 2.973 -1.284 1.00 0.00 O ATOM 912 CB LEU A 75 4.102 2.854 -1.903 1.00 0.00 C ATOM 913 CG LEU A 75 2.771 3.313 -2.519 1.00 0.00 C ATOM 914 CD1 LEU A 75 2.807 3.228 -4.041 1.00 0.00 C ATOM 915 CD2 LEU A 75 1.603 2.501 -1.963 1.00 0.00 C ATOM 0 H LEU A 75 6.060 4.748 -2.783 1.00 0.00 H new ATOM 0 HA LEU A 75 4.315 4.421 -0.452 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.710 2.399 -2.685 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.897 2.078 -1.166 1.00 0.00 H new ATOM 0 HG LEU A 75 2.624 4.357 -2.244 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.851 3.559 -4.447 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.604 3.866 -4.422 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.992 2.197 -4.344 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.673 2.845 -2.415 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.750 1.446 -2.195 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.551 2.631 -0.882 1.00 0.00 H new