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 X(o=0.073,f=0.067) USER MOD Set 1.2: A 31 SER OG : rot 180:sc= 0.0262 USER MOD Set 1.3: A 32 SER OG : rot 180:sc= 0.047 USER MOD Single : A 17 CYS SG : rot -17:sc= 0.0137 USER MOD Single : A 20 THR OG1 : rot -79:sc= -1.3 USER MOD Single : A 24 GLN : amide:sc= -0.878 X(o=-0.88,f=-0.73) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0597 USER MOD Single : A 37 GLN : amide:sc= -0.218 K(o=-0.22,f=-2!) USER MOD Single : A 40 GLN : amide:sc= -1.08 K(o=-1.1,f=-2.1) USER MOD Single : A 41 THR OG1 : rot 180:sc= -1.58 USER MOD Single : A 55 CYS SG : rot 180:sc= -0.987 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot -93:sc= -0.375 USER MOD Single : A 74 THR OG1 : rot 150:sc= -1.19 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 17 -2.275 -8.202 3.763 1.00 0.00 N ATOM 27 CA CYS A 17 -2.320 -6.756 3.943 1.00 0.00 C ATOM 28 C CYS A 17 -1.178 -6.301 4.835 1.00 0.00 C ATOM 29 O CYS A 17 -0.969 -6.842 5.920 1.00 0.00 O ATOM 30 CB CYS A 17 -3.659 -6.309 4.537 1.00 0.00 C ATOM 31 SG CYS A 17 -4.356 -7.432 5.775 1.00 0.00 S ATOM 0 HA CYS A 17 -2.214 -6.294 2.961 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.529 -5.327 4.991 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.379 -6.193 3.727 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.785 -8.596 5.676 1.00 0.00 H new ATOM 37 N GLU A 18 -0.445 -5.300 4.375 1.00 0.00 N ATOM 38 CA GLU A 18 0.676 -4.765 5.135 1.00 0.00 C ATOM 39 C GLU A 18 0.549 -3.263 5.255 1.00 0.00 C ATOM 40 O GLU A 18 0.022 -2.617 4.367 1.00 0.00 O ATOM 41 CB GLU A 18 2.005 -5.130 4.475 1.00 0.00 C ATOM 42 CG GLU A 18 3.224 -4.581 5.202 1.00 0.00 C ATOM 43 CD GLU A 18 4.490 -5.351 4.882 1.00 0.00 C ATOM 44 OE1 GLU A 18 4.795 -5.520 3.683 1.00 0.00 O ATOM 45 OE2 GLU A 18 5.176 -5.785 5.832 1.00 0.00 O ATOM 0 H GLU A 18 -0.605 -4.840 3.479 1.00 0.00 H new ATOM 0 HA GLU A 18 0.658 -5.206 6.132 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.086 -6.216 4.419 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.006 -4.757 3.451 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.362 -3.534 4.932 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.046 -4.612 6.277 1.00 0.00 H new ATOM 52 N LEU A 19 1.037 -2.714 6.350 1.00 0.00 N ATOM 53 CA LEU A 19 0.968 -1.269 6.556 1.00 0.00 C ATOM 54 C LEU A 19 2.040 -0.570 5.737 1.00 0.00 C ATOM 55 O LEU A 19 3.187 -1.014 5.678 1.00 0.00 O ATOM 56 CB LEU A 19 1.122 -0.887 8.025 1.00 0.00 C ATOM 57 CG LEU A 19 0.559 -1.889 9.034 1.00 0.00 C ATOM 58 CD1 LEU A 19 0.621 -1.314 10.441 1.00 0.00 C ATOM 59 CD2 LEU A 19 -0.872 -2.267 8.675 1.00 0.00 C ATOM 0 H LEU A 19 1.482 -3.234 7.106 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.020 -0.947 6.229 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.182 -0.745 8.235 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.634 0.074 8.184 1.00 0.00 H new ATOM 0 HG LEU A 19 1.169 -2.792 9.000 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.217 -2.038 11.148 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.657 -1.094 10.699 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.034 -0.397 10.485 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.254 -2.981 9.405 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.496 -1.374 8.680 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.891 -2.718 7.683 1.00 0.00 H new ATOM 71 N THR A 20 1.648 0.516 5.094 1.00 0.00 N ATOM 72 CA THR A 20 2.552 1.283 4.256 1.00 0.00 C ATOM 73 C THR A 20 2.323 2.781 4.433 1.00 0.00 C ATOM 74 O THR A 20 1.223 3.217 4.768 1.00 0.00 O ATOM 75 CB THR A 20 2.355 0.887 2.791 1.00 0.00 C ATOM 76 OG1 THR A 20 2.639 -0.487 2.602 1.00 0.00 O ATOM 77 CG2 THR A 20 3.224 1.669 1.833 1.00 0.00 C ATOM 0 H THR A 20 0.700 0.889 5.138 1.00 0.00 H new ATOM 0 HA THR A 20 3.576 1.062 4.556 1.00 0.00 H new ATOM 0 HB THR A 20 1.311 1.111 2.572 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.609 -0.617 2.557 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.032 1.336 0.813 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.994 2.731 1.917 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.274 1.505 2.077 1.00 0.00 H new ATOM 85 N VAL A 21 3.367 3.560 4.189 1.00 0.00 N ATOM 86 CA VAL A 21 3.289 5.009 4.296 1.00 0.00 C ATOM 87 C VAL A 21 3.672 5.637 2.967 1.00 0.00 C ATOM 88 O VAL A 21 4.768 5.408 2.457 1.00 0.00 O ATOM 89 CB VAL A 21 4.203 5.576 5.408 1.00 0.00 C ATOM 90 CG1 VAL A 21 3.456 5.649 6.729 1.00 0.00 C ATOM 91 CG2 VAL A 21 5.483 4.762 5.556 1.00 0.00 C ATOM 0 H VAL A 21 4.284 3.209 3.914 1.00 0.00 H new ATOM 0 HA VAL A 21 2.261 5.257 4.559 1.00 0.00 H new ATOM 0 HB VAL A 21 4.490 6.586 5.115 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.116 6.050 7.498 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.588 6.299 6.621 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.128 4.650 7.017 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.098 5.192 6.347 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.232 3.732 5.811 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.036 4.779 4.617 1.00 0.00 H new ATOM 101 N VAL A 22 2.763 6.414 2.395 1.00 0.00 N ATOM 102 CA VAL A 22 3.017 7.046 1.118 1.00 0.00 C ATOM 103 C VAL A 22 4.102 8.107 1.224 1.00 0.00 C ATOM 104 O VAL A 22 4.059 8.977 2.095 1.00 0.00 O ATOM 105 CB VAL A 22 1.748 7.664 0.487 1.00 0.00 C ATOM 106 CG1 VAL A 22 1.077 6.660 -0.430 1.00 0.00 C ATOM 107 CG2 VAL A 22 0.766 8.171 1.535 1.00 0.00 C ATOM 0 H VAL A 22 1.848 6.618 2.797 1.00 0.00 H new ATOM 0 HA VAL A 22 3.359 6.247 0.460 1.00 0.00 H new ATOM 0 HB VAL A 22 2.064 8.529 -0.096 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.185 7.107 -0.868 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.767 6.374 -1.224 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.796 5.776 0.142 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.108 8.595 1.040 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.455 7.344 2.173 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.246 8.937 2.143 1.00 0.00 H new ATOM 117 N LEU A 23 5.083 8.014 0.335 1.00 0.00 N ATOM 118 CA LEU A 23 6.197 8.945 0.322 1.00 0.00 C ATOM 119 C LEU A 23 5.839 10.258 -0.371 1.00 0.00 C ATOM 120 O LEU A 23 6.468 11.283 -0.117 1.00 0.00 O ATOM 121 CB LEU A 23 7.421 8.321 -0.358 1.00 0.00 C ATOM 122 CG LEU A 23 7.579 6.807 -0.179 1.00 0.00 C ATOM 123 CD1 LEU A 23 8.881 6.330 -0.803 1.00 0.00 C ATOM 124 CD2 LEU A 23 7.524 6.437 1.294 1.00 0.00 C ATOM 0 H LEU A 23 5.127 7.297 -0.389 1.00 0.00 H new ATOM 0 HA LEU A 23 6.435 9.166 1.363 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.372 8.539 -1.425 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.316 8.810 0.027 1.00 0.00 H new ATOM 0 HG LEU A 23 6.753 6.311 -0.688 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.977 5.253 -0.667 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.881 6.562 -1.868 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.720 6.833 -0.322 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.638 5.358 1.403 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.330 6.942 1.826 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.565 6.744 1.711 1.00 0.00 H new ATOM 136 N GLN A 24 4.850 10.228 -1.259 1.00 0.00 N ATOM 137 CA GLN A 24 4.447 11.422 -1.975 1.00 0.00 C ATOM 138 C GLN A 24 2.929 11.464 -2.147 1.00 0.00 C ATOM 139 O GLN A 24 2.277 10.420 -2.190 1.00 0.00 O ATOM 140 CB GLN A 24 5.178 11.470 -3.319 1.00 0.00 C ATOM 141 CG GLN A 24 4.618 10.569 -4.403 1.00 0.00 C ATOM 142 CD GLN A 24 4.875 11.106 -5.797 1.00 0.00 C ATOM 143 OE1 GLN A 24 4.009 11.740 -6.400 1.00 0.00 O ATOM 144 NE2 GLN A 24 6.072 10.856 -6.315 1.00 0.00 N ATOM 0 H GLN A 24 4.318 9.391 -1.496 1.00 0.00 H new ATOM 0 HA GLN A 24 4.722 12.307 -1.401 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.165 12.497 -3.683 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.222 11.204 -3.154 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.062 9.578 -4.312 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.544 10.452 -4.255 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.759 10.326 -5.779 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.304 11.194 -7.249 1.00 0.00 H new ATOM 153 N ASP A 25 2.367 12.664 -2.256 1.00 0.00 N ATOM 154 CA ASP A 25 0.925 12.795 -2.435 1.00 0.00 C ATOM 155 C ASP A 25 0.536 12.266 -3.803 1.00 0.00 C ATOM 156 O ASP A 25 1.289 12.383 -4.770 1.00 0.00 O ATOM 157 CB ASP A 25 0.405 14.243 -2.296 1.00 0.00 C ATOM 158 CG ASP A 25 1.421 15.244 -1.767 1.00 0.00 C ATOM 159 OD1 ASP A 25 2.444 15.468 -2.448 1.00 0.00 O ATOM 160 OD2 ASP A 25 1.193 15.800 -0.673 1.00 0.00 O ATOM 0 H ASP A 25 2.878 13.546 -2.224 1.00 0.00 H new ATOM 0 HA ASP A 25 0.466 12.215 -1.634 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.057 14.583 -3.271 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.459 14.240 -1.632 1.00 0.00 H new ATOM 165 N PHE A 26 -0.645 11.694 -3.874 1.00 0.00 N ATOM 166 CA PHE A 26 -1.155 11.147 -5.119 1.00 0.00 C ATOM 167 C PHE A 26 -2.647 11.335 -5.227 1.00 0.00 C ATOM 168 O PHE A 26 -3.344 11.421 -4.228 1.00 0.00 O ATOM 169 CB PHE A 26 -0.837 9.666 -5.252 1.00 0.00 C ATOM 170 CG PHE A 26 -1.100 9.129 -6.631 1.00 0.00 C ATOM 171 CD1 PHE A 26 -0.163 9.280 -7.639 1.00 0.00 C ATOM 172 CD2 PHE A 26 -2.289 8.476 -6.919 1.00 0.00 C ATOM 173 CE1 PHE A 26 -0.405 8.790 -8.908 1.00 0.00 C ATOM 174 CE2 PHE A 26 -2.536 7.984 -8.186 1.00 0.00 C ATOM 175 CZ PHE A 26 -1.592 8.141 -9.182 1.00 0.00 C ATOM 0 H PHE A 26 -1.277 11.593 -3.080 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.660 11.692 -5.923 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.210 9.501 -4.998 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.432 9.106 -4.531 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.768 9.787 -7.431 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.030 8.351 -6.144 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.334 8.915 -9.685 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.466 7.477 -8.397 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.782 7.757 -10.173 1.00 0.00 H new ATOM 185 N SER A 27 -3.130 11.391 -6.446 1.00 0.00 N ATOM 186 CA SER A 27 -4.528 11.539 -6.702 1.00 0.00 C ATOM 187 C SER A 27 -4.982 10.442 -7.652 1.00 0.00 C ATOM 188 O SER A 27 -4.289 10.114 -8.615 1.00 0.00 O ATOM 189 CB SER A 27 -4.781 12.899 -7.307 1.00 0.00 C ATOM 190 OG SER A 27 -3.657 13.354 -8.042 1.00 0.00 O ATOM 0 H SER A 27 -2.555 11.334 -7.286 1.00 0.00 H new ATOM 0 HA SER A 27 -5.091 11.456 -5.772 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.651 12.852 -7.962 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.015 13.613 -6.517 1.00 0.00 H new ATOM 0 HG SER A 27 -3.851 14.236 -8.423 1.00 0.00 H new ATOM 196 N ALA A 28 -6.128 9.860 -7.355 1.00 0.00 N ATOM 197 CA ALA A 28 -6.678 8.778 -8.144 1.00 0.00 C ATOM 198 C ALA A 28 -6.728 9.072 -9.637 1.00 0.00 C ATOM 199 O ALA A 28 -6.254 10.104 -10.110 1.00 0.00 O ATOM 200 CB ALA A 28 -8.067 8.442 -7.649 1.00 0.00 C ATOM 0 H ALA A 28 -6.705 10.126 -6.557 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.004 7.931 -8.016 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.478 7.627 -8.245 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.017 8.138 -6.604 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.708 9.319 -7.741 1.00 0.00 H new ATOM 206 N ALA A 29 -7.323 8.130 -10.366 1.00 0.00 N ATOM 207 CA ALA A 29 -7.475 8.224 -11.816 1.00 0.00 C ATOM 208 C ALA A 29 -7.978 6.900 -12.386 1.00 0.00 C ATOM 209 O ALA A 29 -8.671 6.877 -13.403 1.00 0.00 O ATOM 210 CB ALA A 29 -6.158 8.614 -12.485 1.00 0.00 C ATOM 0 H ALA A 29 -7.715 7.277 -9.966 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.208 9.003 -12.025 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.302 8.676 -13.564 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.830 9.582 -12.106 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.401 7.862 -12.263 1.00 0.00 H new ATOM 216 N HIS A 30 -7.620 5.795 -11.729 1.00 0.00 N ATOM 217 CA HIS A 30 -8.032 4.474 -12.180 1.00 0.00 C ATOM 218 C HIS A 30 -9.134 3.888 -11.293 1.00 0.00 C ATOM 219 O HIS A 30 -9.566 4.492 -10.307 1.00 0.00 O ATOM 220 CB HIS A 30 -6.829 3.527 -12.234 1.00 0.00 C ATOM 221 CG HIS A 30 -6.653 2.861 -13.563 1.00 0.00 C ATOM 222 ND1 HIS A 30 -6.978 1.539 -13.792 1.00 0.00 N ATOM 223 CD2 HIS A 30 -6.183 3.339 -14.739 1.00 0.00 C ATOM 224 CE1 HIS A 30 -6.713 1.235 -15.050 1.00 0.00 C ATOM 225 NE2 HIS A 30 -6.231 2.310 -15.647 1.00 0.00 N ATOM 0 H HIS A 30 -7.047 5.793 -10.885 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.442 4.584 -13.184 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.925 4.087 -11.994 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.944 2.762 -11.466 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.835 4.344 -14.928 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.865 0.271 -15.512 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -5.942 2.367 -16.623 1.00 0.00 H new ATOM 234 N SER A 31 -9.580 2.695 -11.668 1.00 0.00 N ATOM 235 CA SER A 31 -10.645 1.981 -10.957 1.00 0.00 C ATOM 236 C SER A 31 -10.487 2.049 -9.441 1.00 0.00 C ATOM 237 O SER A 31 -11.224 2.763 -8.762 1.00 0.00 O ATOM 238 CB SER A 31 -10.685 0.520 -11.407 1.00 0.00 C ATOM 239 OG SER A 31 -9.378 0.020 -11.631 1.00 0.00 O ATOM 0 H SER A 31 -9.215 2.190 -12.476 1.00 0.00 H new ATOM 0 HA SER A 31 -11.583 2.476 -11.207 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.184 -0.084 -10.649 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.273 0.434 -12.321 1.00 0.00 H new ATOM 0 HG SER A 31 -9.430 -0.916 -11.916 1.00 0.00 H new ATOM 245 N SER A 32 -9.535 1.292 -8.916 1.00 0.00 N ATOM 246 CA SER A 32 -9.300 1.260 -7.482 1.00 0.00 C ATOM 247 C SER A 32 -8.262 2.298 -7.060 1.00 0.00 C ATOM 248 O SER A 32 -7.364 1.997 -6.275 1.00 0.00 O ATOM 249 CB SER A 32 -8.851 -0.140 -7.056 1.00 0.00 C ATOM 250 OG SER A 32 -8.090 -0.764 -8.075 1.00 0.00 O ATOM 0 H SER A 32 -8.914 0.693 -9.461 1.00 0.00 H new ATOM 0 HA SER A 32 -10.237 1.506 -6.983 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.258 -0.073 -6.144 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.724 -0.750 -6.824 1.00 0.00 H new ATOM 0 HG SER A 32 -7.814 -1.656 -7.777 1.00 0.00 H new ATOM 256 N GLU A 33 -8.379 3.518 -7.583 1.00 0.00 N ATOM 257 CA GLU A 33 -7.448 4.574 -7.248 1.00 0.00 C ATOM 258 C GLU A 33 -8.069 5.581 -6.293 1.00 0.00 C ATOM 259 O GLU A 33 -9.278 5.807 -6.304 1.00 0.00 O ATOM 260 CB GLU A 33 -7.009 5.280 -8.516 1.00 0.00 C ATOM 261 CG GLU A 33 -5.813 4.634 -9.153 1.00 0.00 C ATOM 262 CD GLU A 33 -4.863 5.629 -9.792 1.00 0.00 C ATOM 263 OE1 GLU A 33 -5.334 6.486 -10.568 1.00 0.00 O ATOM 264 OE2 GLU A 33 -3.647 5.548 -9.519 1.00 0.00 O ATOM 0 H GLU A 33 -9.111 3.791 -8.239 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.588 4.125 -6.752 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.835 5.288 -9.227 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.776 6.320 -8.286 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.274 4.060 -8.399 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.151 3.927 -9.910 1.00 0.00 H new ATOM 271 N LEU A 34 -7.223 6.195 -5.480 1.00 0.00 N ATOM 272 CA LEU A 34 -7.662 7.195 -4.528 1.00 0.00 C ATOM 273 C LEU A 34 -6.573 8.229 -4.284 1.00 0.00 C ATOM 274 O LEU A 34 -5.409 8.018 -4.621 1.00 0.00 O ATOM 275 CB LEU A 34 -8.091 6.556 -3.214 1.00 0.00 C ATOM 276 CG LEU A 34 -7.416 5.237 -2.838 1.00 0.00 C ATOM 277 CD1 LEU A 34 -6.114 5.492 -2.115 1.00 0.00 C ATOM 278 CD2 LEU A 34 -8.342 4.432 -1.952 1.00 0.00 C ATOM 0 H LEU A 34 -6.219 6.013 -5.464 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.527 7.700 -4.958 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.909 7.272 -2.412 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.167 6.388 -3.253 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.202 4.680 -3.750 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.649 4.541 -1.856 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.444 6.059 -2.761 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.308 6.060 -1.205 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.862 3.491 -1.683 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.563 4.998 -1.047 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.269 4.226 -2.487 1.00 0.00 H new ATOM 290 N SER A 35 -6.970 9.347 -3.697 1.00 0.00 N ATOM 291 CA SER A 35 -6.061 10.423 -3.401 1.00 0.00 C ATOM 292 C SER A 35 -5.431 10.234 -2.037 1.00 0.00 C ATOM 293 O SER A 35 -6.108 9.974 -1.043 1.00 0.00 O ATOM 294 CB SER A 35 -6.783 11.766 -3.464 1.00 0.00 C ATOM 295 OG SER A 35 -8.150 11.628 -3.117 1.00 0.00 O ATOM 0 H SER A 35 -7.934 9.526 -3.415 1.00 0.00 H new ATOM 0 HA SER A 35 -5.271 10.414 -4.151 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.303 12.473 -2.787 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.700 12.180 -4.469 1.00 0.00 H new ATOM 0 HG SER A 35 -8.589 12.503 -3.164 1.00 0.00 H new ATOM 301 N ILE A 36 -4.124 10.368 -2.015 1.00 0.00 N ATOM 302 CA ILE A 36 -3.348 10.220 -0.801 1.00 0.00 C ATOM 303 C ILE A 36 -2.352 11.364 -0.664 1.00 0.00 C ATOM 304 O ILE A 36 -2.126 12.124 -1.606 1.00 0.00 O ATOM 305 CB ILE A 36 -2.599 8.876 -0.790 1.00 0.00 C ATOM 306 CG1 ILE A 36 -1.718 8.767 -2.032 1.00 0.00 C ATOM 307 CG2 ILE A 36 -3.595 7.724 -0.734 1.00 0.00 C ATOM 308 CD1 ILE A 36 -0.317 9.303 -1.840 1.00 0.00 C ATOM 0 H ILE A 36 -3.566 10.584 -2.841 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.037 10.243 0.043 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.964 8.824 0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.658 7.721 -2.332 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.194 9.307 -2.851 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.056 6.777 -0.727 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.196 7.806 0.172 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.247 7.764 -1.607 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.246 9.190 -2.766 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -0.365 10.358 -1.571 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.179 8.748 -1.044 1.00 0.00 H new ATOM 320 N GLN A 37 -1.770 11.483 0.516 1.00 0.00 N ATOM 321 CA GLN A 37 -0.812 12.529 0.804 1.00 0.00 C ATOM 322 C GLN A 37 0.482 11.950 1.364 1.00 0.00 C ATOM 323 O GLN A 37 0.506 10.839 1.869 1.00 0.00 O ATOM 324 CB GLN A 37 -1.423 13.509 1.799 1.00 0.00 C ATOM 325 CG GLN A 37 -2.142 14.679 1.145 1.00 0.00 C ATOM 326 CD GLN A 37 -3.633 14.683 1.421 1.00 0.00 C ATOM 327 OE1 GLN A 37 -4.202 13.673 1.835 1.00 0.00 O ATOM 328 NE2 GLN A 37 -4.275 15.822 1.188 1.00 0.00 N ATOM 0 H GLN A 37 -1.950 10.856 1.300 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.571 13.048 -0.123 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.126 12.974 2.437 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.635 13.894 2.446 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.708 15.612 1.504 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -1.977 14.645 0.068 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -3.763 16.635 0.845 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.280 15.884 1.352 1.00 0.00 H new ATOM 337 N VAL A 38 1.555 12.716 1.270 1.00 0.00 N ATOM 338 CA VAL A 38 2.855 12.277 1.767 1.00 0.00 C ATOM 339 C VAL A 38 2.899 12.272 3.300 1.00 0.00 C ATOM 340 O VAL A 38 2.758 13.320 3.933 1.00 0.00 O ATOM 341 CB VAL A 38 3.974 13.206 1.238 1.00 0.00 C ATOM 342 CG1 VAL A 38 3.660 14.662 1.555 1.00 0.00 C ATOM 343 CG2 VAL A 38 5.339 12.811 1.797 1.00 0.00 C ATOM 0 H VAL A 38 1.555 13.647 0.854 1.00 0.00 H new ATOM 0 HA VAL A 38 3.013 11.260 1.408 1.00 0.00 H new ATOM 0 HB VAL A 38 4.016 13.091 0.155 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.459 15.298 1.174 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.718 14.942 1.084 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.578 14.790 2.634 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.101 13.484 1.405 1.00 0.00 H new ATOM 0 HG22 VAL A 38 5.320 12.878 2.885 1.00 0.00 H new ATOM 0 HG23 VAL A 38 5.571 11.788 1.501 1.00 0.00 H new ATOM 353 N GLY A 39 3.147 11.102 3.891 1.00 0.00 N ATOM 354 CA GLY A 39 3.260 11.018 5.340 1.00 0.00 C ATOM 355 C GLY A 39 2.197 10.183 6.022 1.00 0.00 C ATOM 356 O GLY A 39 2.368 9.794 7.178 1.00 0.00 O ATOM 0 H GLY A 39 3.271 10.218 3.397 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.238 10.606 5.589 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.225 12.027 5.750 1.00 0.00 H new ATOM 360 N GLN A 40 1.101 9.910 5.335 1.00 0.00 N ATOM 361 CA GLN A 40 0.035 9.130 5.916 1.00 0.00 C ATOM 362 C GLN A 40 0.366 7.649 5.911 1.00 0.00 C ATOM 363 O GLN A 40 1.319 7.216 5.263 1.00 0.00 O ATOM 364 CB GLN A 40 -1.253 9.387 5.167 1.00 0.00 C ATOM 365 CG GLN A 40 -1.204 8.916 3.744 1.00 0.00 C ATOM 366 CD GLN A 40 -2.514 9.081 3.012 1.00 0.00 C ATOM 367 OE1 GLN A 40 -2.963 8.175 2.309 1.00 0.00 O ATOM 368 NE2 GLN A 40 -3.138 10.234 3.170 1.00 0.00 N ATOM 0 H GLN A 40 0.931 10.218 4.378 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.086 9.436 6.955 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.073 8.887 5.682 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.470 10.455 5.184 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.428 9.467 3.213 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -0.917 7.865 3.727 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.730 10.958 3.762 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.028 10.401 2.700 1.00 0.00 H new ATOM 377 N THR A 41 -0.436 6.872 6.626 1.00 0.00 N ATOM 378 CA THR A 41 -0.227 5.430 6.685 1.00 0.00 C ATOM 379 C THR A 41 -1.429 4.667 6.170 1.00 0.00 C ATOM 380 O THR A 41 -2.482 4.630 6.808 1.00 0.00 O ATOM 381 CB THR A 41 0.088 4.936 8.110 1.00 0.00 C ATOM 382 OG1 THR A 41 1.388 5.334 8.505 1.00 0.00 O ATOM 383 CG2 THR A 41 0.002 3.409 8.256 1.00 0.00 C ATOM 0 H THR A 41 -1.230 7.211 7.169 1.00 0.00 H new ATOM 0 HA THR A 41 0.634 5.237 6.045 1.00 0.00 H new ATOM 0 HB THR A 41 -0.672 5.389 8.746 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.567 5.012 9.413 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.235 3.128 9.283 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.006 3.076 8.009 1.00 0.00 H new ATOM 0 HG23 THR A 41 0.716 2.938 7.580 1.00 0.00 H new ATOM 391 N VAL A 42 -1.231 3.989 5.064 1.00 0.00 N ATOM 392 CA VAL A 42 -2.246 3.145 4.515 1.00 0.00 C ATOM 393 C VAL A 42 -1.598 1.811 4.170 1.00 0.00 C ATOM 394 O VAL A 42 -0.471 1.754 3.678 1.00 0.00 O ATOM 395 CB VAL A 42 -2.973 3.799 3.311 1.00 0.00 C ATOM 396 CG1 VAL A 42 -3.288 2.785 2.241 1.00 0.00 C ATOM 397 CG2 VAL A 42 -4.264 4.461 3.765 1.00 0.00 C ATOM 0 H VAL A 42 -0.364 4.012 4.528 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.036 2.984 5.248 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.301 4.550 2.895 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.797 3.277 1.412 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.362 2.335 1.882 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.933 2.009 2.654 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.761 4.915 2.908 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.920 3.713 4.210 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.038 5.231 4.503 1.00 0.00 H new ATOM 407 N GLU A 43 -2.308 0.752 4.476 1.00 0.00 N ATOM 408 CA GLU A 43 -1.808 -0.584 4.247 1.00 0.00 C ATOM 409 C GLU A 43 -1.924 -1.001 2.786 1.00 0.00 C ATOM 410 O GLU A 43 -2.959 -0.822 2.157 1.00 0.00 O ATOM 411 CB GLU A 43 -2.581 -1.572 5.116 1.00 0.00 C ATOM 412 CG GLU A 43 -4.059 -1.650 4.760 1.00 0.00 C ATOM 413 CD GLU A 43 -4.880 -2.361 5.818 1.00 0.00 C ATOM 414 OE1 GLU A 43 -4.337 -3.271 6.478 1.00 0.00 O ATOM 415 OE2 GLU A 43 -6.066 -2.006 5.987 1.00 0.00 O ATOM 0 H GLU A 43 -3.241 0.790 4.887 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.750 -0.588 4.510 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.136 -2.562 5.014 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.480 -1.283 6.162 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.449 -0.642 4.621 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.172 -2.169 3.808 1.00 0.00 H new ATOM 422 N LEU A 44 -0.850 -1.572 2.254 1.00 0.00 N ATOM 423 CA LEU A 44 -0.837 -2.025 0.889 1.00 0.00 C ATOM 424 C LEU A 44 -1.617 -3.307 0.721 1.00 0.00 C ATOM 425 O LEU A 44 -1.672 -4.158 1.625 1.00 0.00 O ATOM 426 CB LEU A 44 0.574 -2.206 0.360 1.00 0.00 C ATOM 427 CG LEU A 44 1.527 -3.038 1.222 1.00 0.00 C ATOM 428 CD1 LEU A 44 1.178 -4.515 1.121 1.00 0.00 C ATOM 429 CD2 LEU A 44 2.967 -2.801 0.793 1.00 0.00 C ATOM 0 H LEU A 44 0.022 -1.728 2.759 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.321 -1.243 0.303 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.512 -2.670 -0.624 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.015 -1.219 0.220 1.00 0.00 H new ATOM 0 HG LEU A 44 1.419 -2.728 2.261 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.864 -5.094 1.739 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.157 -4.672 1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.263 -4.839 0.084 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.635 -3.398 1.414 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.088 -3.089 -0.251 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.212 -1.745 0.909 1.00 0.00 H new ATOM 441 N LEU A 45 -2.217 -3.414 -0.455 1.00 0.00 N ATOM 442 CA LEU A 45 -3.029 -4.562 -0.824 1.00 0.00 C ATOM 443 C LEU A 45 -2.152 -5.767 -1.146 1.00 0.00 C ATOM 444 O LEU A 45 -2.282 -6.816 -0.520 1.00 0.00 O ATOM 445 CB LEU A 45 -3.926 -4.215 -2.019 1.00 0.00 C ATOM 446 CG LEU A 45 -4.609 -2.840 -1.955 1.00 0.00 C ATOM 447 CD1 LEU A 45 -5.151 -2.444 -3.320 1.00 0.00 C ATOM 448 CD2 LEU A 45 -5.730 -2.845 -0.934 1.00 0.00 C ATOM 0 H LEU A 45 -2.153 -2.703 -1.183 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.662 -4.822 0.025 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.326 -4.261 -2.927 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.697 -4.981 -2.107 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.861 -2.108 -1.650 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.630 -1.467 -3.252 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.331 -2.397 -4.037 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.880 -3.184 -3.651 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.200 -1.862 -0.905 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.472 -3.594 -1.212 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.325 -3.083 0.050 1.00 0.00 H new ATOM 460 N GLU A 46 -1.254 -5.624 -2.121 1.00 0.00 N ATOM 461 CA GLU A 46 -0.375 -6.704 -2.498 1.00 0.00 C ATOM 462 C GLU A 46 1.081 -6.220 -2.540 1.00 0.00 C ATOM 463 O GLU A 46 1.447 -5.287 -1.825 1.00 0.00 O ATOM 464 CB GLU A 46 -0.830 -7.287 -3.838 1.00 0.00 C ATOM 465 CG GLU A 46 -0.565 -6.398 -5.043 1.00 0.00 C ATOM 466 CD GLU A 46 -0.238 -7.198 -6.288 1.00 0.00 C ATOM 467 OE1 GLU A 46 0.812 -7.874 -6.303 1.00 0.00 O ATOM 468 OE2 GLU A 46 -1.035 -7.152 -7.249 1.00 0.00 O ATOM 0 H GLU A 46 -1.125 -4.766 -2.657 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.424 -7.498 -1.753 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.328 -8.242 -3.992 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.899 -7.493 -3.784 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -1.440 -5.777 -5.233 1.00 0.00 H new ATOM 0 HG3 GLU A 46 0.262 -5.724 -4.819 1.00 0.00 H new ATOM 577 N GLY A 53 8.412 -2.126 -8.469 1.00 0.00 N ATOM 578 CA GLY A 53 8.486 -0.691 -8.322 1.00 0.00 C ATOM 579 C GLY A 53 7.168 -0.060 -7.945 1.00 0.00 C ATOM 580 O GLY A 53 7.110 1.136 -7.702 1.00 0.00 O ATOM 0 HA2 GLY A 53 9.228 -0.449 -7.561 1.00 0.00 H new ATOM 0 HA3 GLY A 53 8.835 -0.255 -9.258 1.00 0.00 H new ATOM 584 N TRP A 54 6.107 -0.856 -7.937 1.00 0.00 N ATOM 585 CA TRP A 54 4.775 -0.380 -7.621 1.00 0.00 C ATOM 586 C TRP A 54 4.284 -0.824 -6.232 1.00 0.00 C ATOM 587 O TRP A 54 4.811 -1.768 -5.643 1.00 0.00 O ATOM 588 CB TRP A 54 3.806 -0.853 -8.702 1.00 0.00 C ATOM 589 CG TRP A 54 3.147 -2.175 -8.425 1.00 0.00 C ATOM 590 CD1 TRP A 54 3.709 -3.273 -7.843 1.00 0.00 C ATOM 591 CD2 TRP A 54 1.795 -2.512 -8.703 1.00 0.00 C ATOM 592 NE1 TRP A 54 2.776 -4.283 -7.753 1.00 0.00 N ATOM 593 CE2 TRP A 54 1.592 -3.836 -8.281 1.00 0.00 C ATOM 594 CE3 TRP A 54 0.744 -1.812 -9.276 1.00 0.00 C ATOM 595 CZ2 TRP A 54 0.363 -4.476 -8.418 1.00 0.00 C ATOM 596 CZ3 TRP A 54 -0.478 -2.443 -9.414 1.00 0.00 C ATOM 597 CH2 TRP A 54 -0.660 -3.766 -8.988 1.00 0.00 C ATOM 0 H TRP A 54 6.150 -1.852 -8.151 1.00 0.00 H new ATOM 0 HA TRP A 54 4.816 0.709 -7.594 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.031 -0.097 -8.831 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.344 -0.923 -9.647 1.00 0.00 H new ATOM 0 HD1 TRP A 54 4.732 -3.341 -7.504 1.00 0.00 H new ATOM 0 HE1 TRP A 54 2.939 -5.210 -7.359 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.878 -0.793 -9.608 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.222 -5.494 -8.087 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.305 -1.908 -9.857 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.625 -4.234 -9.112 1.00 0.00 H new ATOM 608 N CYS A 55 3.231 -0.155 -5.748 1.00 0.00 N ATOM 609 CA CYS A 55 2.618 -0.501 -4.465 1.00 0.00 C ATOM 610 C CYS A 55 1.174 -0.022 -4.400 1.00 0.00 C ATOM 611 O CYS A 55 0.770 0.909 -5.089 1.00 0.00 O ATOM 612 CB CYS A 55 3.399 0.051 -3.278 1.00 0.00 C ATOM 613 SG CYS A 55 3.772 -1.179 -2.007 1.00 0.00 S ATOM 0 H CYS A 55 2.787 0.629 -6.227 1.00 0.00 H new ATOM 0 HA CYS A 55 2.638 -1.589 -4.399 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.334 0.480 -3.639 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.829 0.863 -2.827 1.00 0.00 H new ATOM 0 HG CYS A 55 4.438 -0.618 -1.042 1.00 0.00 H new ATOM 619 N LEU A 56 0.402 -0.694 -3.576 1.00 0.00 N ATOM 620 CA LEU A 56 -1.006 -0.389 -3.409 1.00 0.00 C ATOM 621 C LEU A 56 -1.296 0.219 -2.043 1.00 0.00 C ATOM 622 O LEU A 56 -0.484 0.109 -1.127 1.00 0.00 O ATOM 623 CB LEU A 56 -1.804 -1.665 -3.603 1.00 0.00 C ATOM 624 CG LEU A 56 -2.052 -2.081 -5.059 1.00 0.00 C ATOM 625 CD1 LEU A 56 -0.837 -1.802 -5.942 1.00 0.00 C ATOM 626 CD2 LEU A 56 -2.406 -3.553 -5.123 1.00 0.00 C ATOM 0 H LEU A 56 0.731 -1.469 -3.001 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.296 0.353 -4.153 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.284 -2.478 -3.096 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.768 -1.547 -3.109 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.883 -1.486 -5.437 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -1.052 -2.110 -6.965 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.611 -0.736 -5.924 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.021 -2.361 -5.568 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.581 -3.840 -6.160 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.585 -4.143 -4.716 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.308 -3.736 -4.539 1.00 0.00 H new ATOM 638 N VAL A 57 -2.443 0.892 -1.919 1.00 0.00 N ATOM 639 CA VAL A 57 -2.815 1.533 -0.661 1.00 0.00 C ATOM 640 C VAL A 57 -4.294 1.285 -0.303 1.00 0.00 C ATOM 641 O VAL A 57 -5.181 1.587 -1.084 1.00 0.00 O ATOM 642 CB VAL A 57 -2.547 3.066 -0.724 1.00 0.00 C ATOM 643 CG1 VAL A 57 -1.134 3.384 -0.244 1.00 0.00 C ATOM 644 CG2 VAL A 57 -2.777 3.624 -2.122 1.00 0.00 C ATOM 0 H VAL A 57 -3.124 1.005 -2.670 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.196 1.086 0.117 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.261 3.551 -0.058 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.966 4.460 -0.295 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -1.015 3.047 0.786 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.410 2.873 -0.879 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.579 4.696 -2.123 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.106 3.131 -2.826 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.810 3.445 -2.420 1.00 0.00 H new ATOM 816 N GLY A 68 -6.209 1.909 -3.333 1.00 0.00 N ATOM 817 CA GLY A 68 -5.428 2.787 -4.188 1.00 0.00 C ATOM 818 C GLY A 68 -4.260 2.097 -4.861 1.00 0.00 C ATOM 819 O GLY A 68 -3.806 1.044 -4.413 1.00 0.00 O ATOM 0 HA2 GLY A 68 -6.080 3.209 -4.953 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.053 3.620 -3.593 1.00 0.00 H new ATOM 823 N LEU A 69 -3.769 2.705 -5.936 1.00 0.00 N ATOM 824 CA LEU A 69 -2.643 2.161 -6.681 1.00 0.00 C ATOM 825 C LEU A 69 -1.668 3.257 -7.092 1.00 0.00 C ATOM 826 O LEU A 69 -2.060 4.286 -7.643 1.00 0.00 O ATOM 827 CB LEU A 69 -3.131 1.411 -7.915 1.00 0.00 C ATOM 828 CG LEU A 69 -3.385 -0.073 -7.688 1.00 0.00 C ATOM 829 CD1 LEU A 69 -4.703 -0.288 -6.956 1.00 0.00 C ATOM 830 CD2 LEU A 69 -3.372 -0.823 -9.011 1.00 0.00 C ATOM 0 H LEU A 69 -4.137 3.579 -6.311 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.119 1.466 -6.025 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -4.052 1.875 -8.267 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -2.393 1.524 -8.709 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.584 -0.468 -7.063 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.865 -1.355 -6.804 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.669 0.215 -5.990 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -5.520 0.122 -7.550 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.555 -1.882 -8.831 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -4.151 -0.426 -9.662 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -2.401 -0.699 -9.490 1.00 0.00 H new ATOM 842 N VAL A 70 -0.394 3.017 -6.820 1.00 0.00 N ATOM 843 CA VAL A 70 0.664 3.961 -7.153 1.00 0.00 C ATOM 844 C VAL A 70 1.994 3.226 -7.162 1.00 0.00 C ATOM 845 O VAL A 70 2.047 2.051 -6.808 1.00 0.00 O ATOM 846 CB VAL A 70 0.739 5.157 -6.162 1.00 0.00 C ATOM 847 CG1 VAL A 70 0.106 6.394 -6.776 1.00 0.00 C ATOM 848 CG2 VAL A 70 0.084 4.838 -4.817 1.00 0.00 C ATOM 0 H VAL A 70 -0.065 2.166 -6.364 1.00 0.00 H new ATOM 0 HA VAL A 70 0.439 4.375 -8.136 1.00 0.00 H new ATOM 0 HB VAL A 70 1.794 5.350 -5.970 1.00 0.00 H new ATOM 0 HG11 VAL A 70 0.166 7.222 -6.070 1.00 0.00 H new ATOM 0 HG12 VAL A 70 0.636 6.658 -7.691 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -0.939 6.191 -7.008 1.00 0.00 H new ATOM 0 HG21 VAL A 70 0.162 5.704 -4.160 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -0.967 4.594 -4.973 1.00 0.00 H new ATOM 0 HG23 VAL A 70 0.589 3.988 -4.359 1.00 0.00 H new ATOM 858 N PRO A 71 3.098 3.878 -7.552 1.00 0.00 N ATOM 859 CA PRO A 71 4.378 3.230 -7.561 1.00 0.00 C ATOM 860 C PRO A 71 5.090 3.376 -6.225 1.00 0.00 C ATOM 861 O PRO A 71 4.842 4.314 -5.475 1.00 0.00 O ATOM 862 CB PRO A 71 5.130 3.935 -8.674 1.00 0.00 C ATOM 863 CG PRO A 71 4.510 5.300 -8.771 1.00 0.00 C ATOM 864 CD PRO A 71 3.206 5.268 -7.996 1.00 0.00 C ATOM 0 HA PRO A 71 4.302 2.155 -7.721 1.00 0.00 H new ATOM 0 HB2 PRO A 71 6.194 4.002 -8.448 1.00 0.00 H new ATOM 0 HB3 PRO A 71 5.037 3.393 -9.615 1.00 0.00 H new ATOM 0 HG2 PRO A 71 5.181 6.055 -8.361 1.00 0.00 H new ATOM 0 HG3 PRO A 71 4.330 5.566 -9.813 1.00 0.00 H new ATOM 0 HD2 PRO A 71 3.225 5.957 -7.152 1.00 0.00 H new ATOM 0 HD3 PRO A 71 2.361 5.555 -8.622 1.00 0.00 H new ATOM 872 N SER A 72 5.971 2.431 -5.938 1.00 0.00 N ATOM 873 CA SER A 72 6.742 2.407 -4.698 1.00 0.00 C ATOM 874 C SER A 72 7.318 3.781 -4.354 1.00 0.00 C ATOM 875 O SER A 72 7.512 4.105 -3.184 1.00 0.00 O ATOM 876 CB SER A 72 7.876 1.381 -4.815 1.00 0.00 C ATOM 877 OG SER A 72 8.929 1.648 -3.897 1.00 0.00 O ATOM 0 H SER A 72 6.175 1.651 -6.562 1.00 0.00 H new ATOM 0 HA SER A 72 6.065 2.124 -3.892 1.00 0.00 H new ATOM 0 HB2 SER A 72 7.481 0.381 -4.634 1.00 0.00 H new ATOM 0 HB3 SER A 72 8.270 1.389 -5.831 1.00 0.00 H new ATOM 0 HG SER A 72 9.632 0.973 -4.000 1.00 0.00 H new ATOM 883 N SER A 73 7.579 4.590 -5.375 1.00 0.00 N ATOM 884 CA SER A 73 8.118 5.929 -5.164 1.00 0.00 C ATOM 885 C SER A 73 7.198 6.742 -4.257 1.00 0.00 C ATOM 886 O SER A 73 7.650 7.621 -3.523 1.00 0.00 O ATOM 887 CB SER A 73 8.301 6.646 -6.503 1.00 0.00 C ATOM 888 OG SER A 73 7.339 6.213 -7.449 1.00 0.00 O ATOM 0 H SER A 73 7.427 4.344 -6.353 1.00 0.00 H new ATOM 0 HA SER A 73 9.089 5.834 -4.679 1.00 0.00 H new ATOM 0 HB2 SER A 73 8.213 7.723 -6.357 1.00 0.00 H new ATOM 0 HB3 SER A 73 9.304 6.457 -6.886 1.00 0.00 H new ATOM 0 HG SER A 73 7.710 5.478 -7.980 1.00 0.00 H new ATOM 894 N THR A 74 5.902 6.444 -4.320 1.00 0.00 N ATOM 895 CA THR A 74 4.908 7.138 -3.521 1.00 0.00 C ATOM 896 C THR A 74 4.395 6.259 -2.385 1.00 0.00 C ATOM 897 O THR A 74 3.555 6.691 -1.609 1.00 0.00 O ATOM 898 CB THR A 74 3.741 7.565 -4.410 1.00 0.00 C ATOM 899 OG1 THR A 74 2.697 6.606 -4.406 1.00 0.00 O ATOM 900 CG2 THR A 74 4.145 7.789 -5.845 1.00 0.00 C ATOM 0 H THR A 74 5.518 5.718 -4.925 1.00 0.00 H new ATOM 0 HA THR A 74 5.379 8.017 -3.082 1.00 0.00 H new ATOM 0 HB THR A 74 3.397 8.506 -3.982 1.00 0.00 H new ATOM 0 HG1 THR A 74 1.838 7.057 -4.546 1.00 0.00 H new ATOM 0 HG21 THR A 74 3.273 8.090 -6.426 1.00 0.00 H new ATOM 0 HG22 THR A 74 4.901 8.573 -5.892 1.00 0.00 H new ATOM 0 HG23 THR A 74 4.554 6.866 -6.256 1.00 0.00 H new ATOM 908 N LEU A 75 4.899 5.030 -2.298 1.00 0.00 N ATOM 909 CA LEU A 75 4.498 4.101 -1.270 1.00 0.00 C ATOM 910 C LEU A 75 5.720 3.458 -0.642 1.00 0.00 C ATOM 911 O LEU A 75 6.519 2.815 -1.320 1.00 0.00 O ATOM 912 CB LEU A 75 3.619 3.017 -1.858 1.00 0.00 C ATOM 913 CG LEU A 75 2.416 3.515 -2.666 1.00 0.00 C ATOM 914 CD1 LEU A 75 2.654 3.337 -4.163 1.00 0.00 C ATOM 915 CD2 LEU A 75 1.141 2.793 -2.238 1.00 0.00 C ATOM 0 H LEU A 75 5.597 4.660 -2.943 1.00 0.00 H new ATOM 0 HA LEU A 75 3.941 4.649 -0.510 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.231 2.385 -2.501 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.255 2.387 -1.046 1.00 0.00 H new ATOM 0 HG LEU A 75 2.293 4.579 -2.465 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.786 3.698 -4.715 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.535 3.905 -4.461 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.811 2.281 -4.383 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.300 3.162 -2.824 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.256 1.722 -2.403 1.00 0.00 H new ATOM 0 HD23 LEU A 75 0.955 2.979 -1.180 1.00 0.00 H new