USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=12 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 HE2:sc= 0.033 K(o=0.095,f=-0.55) USER MOD Set 1.2: A 31 SER OG : rot 180:sc= 0.0621 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.989 K(o=-0.99,f=-2.5!) USER MOD Single : A 27 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= 0.049 USER MOD Single : A 37 GLN : amide:sc= -0.326 K(o=-0.33,f=-1.8!) USER MOD Single : A 40 GLN : amide:sc= -3.88! C(o=-3.9!,f=-6.5!) USER MOD Single : A 41 THR OG1 : rot 180:sc= -1.83 USER MOD Single : A 55 CYS SG : rot -40:sc= -0.74 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 140:sc= -1.12 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 17 -2.629 -8.015 3.513 1.00 0.00 N ATOM 27 CA CYS A 17 -2.583 -6.562 3.565 1.00 0.00 C ATOM 28 C CYS A 17 -1.495 -6.112 4.525 1.00 0.00 C ATOM 29 O CYS A 17 -1.357 -6.654 5.623 1.00 0.00 O ATOM 30 CB CYS A 17 -3.933 -5.983 3.994 1.00 0.00 C ATOM 31 SG CYS A 17 -4.750 -6.889 5.330 1.00 0.00 S ATOM 0 HA CYS A 17 -2.357 -6.192 2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.787 -4.950 4.310 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.596 -5.961 3.129 1.00 0.00 H new ATOM 0 HG CYS A 17 -5.881 -6.315 5.615 1.00 0.00 H new ATOM 37 N GLU A 18 -0.728 -5.118 4.112 1.00 0.00 N ATOM 38 CA GLU A 18 0.347 -4.593 4.943 1.00 0.00 C ATOM 39 C GLU A 18 0.225 -3.090 5.067 1.00 0.00 C ATOM 40 O GLU A 18 -0.223 -2.426 4.146 1.00 0.00 O ATOM 41 CB GLU A 18 1.712 -4.962 4.362 1.00 0.00 C ATOM 42 CG GLU A 18 2.887 -4.427 5.167 1.00 0.00 C ATOM 43 CD GLU A 18 4.215 -5.001 4.713 1.00 0.00 C ATOM 44 OE1 GLU A 18 4.339 -5.337 3.516 1.00 0.00 O ATOM 45 OE2 GLU A 18 5.132 -5.115 5.554 1.00 0.00 O ATOM 0 H GLU A 18 -0.828 -4.657 3.208 1.00 0.00 H new ATOM 0 HA GLU A 18 0.262 -5.040 5.934 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.789 -6.048 4.302 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.778 -4.581 3.343 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.917 -3.341 5.081 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.736 -4.660 6.221 1.00 0.00 H new ATOM 52 N LEU A 19 0.633 -2.562 6.203 1.00 0.00 N ATOM 53 CA LEU A 19 0.565 -1.120 6.425 1.00 0.00 C ATOM 54 C LEU A 19 1.710 -0.420 5.713 1.00 0.00 C ATOM 55 O LEU A 19 2.872 -0.802 5.842 1.00 0.00 O ATOM 56 CB LEU A 19 0.591 -0.756 7.910 1.00 0.00 C ATOM 57 CG LEU A 19 0.056 -1.822 8.866 1.00 0.00 C ATOM 58 CD1 LEU A 19 0.079 -1.312 10.299 1.00 0.00 C ATOM 59 CD2 LEU A 19 -1.353 -2.235 8.467 1.00 0.00 C ATOM 0 H LEU A 19 1.013 -3.098 6.984 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.388 -0.784 6.016 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.619 -0.526 8.190 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.011 0.156 8.051 1.00 0.00 H new ATOM 0 HG LEU A 19 0.702 -2.698 8.803 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.305 -2.084 10.966 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.103 -1.065 10.581 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.544 -0.421 10.378 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.719 -2.995 9.158 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.010 -1.366 8.501 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.341 -2.641 7.455 1.00 0.00 H new ATOM 71 N THR A 20 1.360 0.607 4.960 1.00 0.00 N ATOM 72 CA THR A 20 2.337 1.380 4.210 1.00 0.00 C ATOM 73 C THR A 20 1.999 2.864 4.248 1.00 0.00 C ATOM 74 O THR A 20 0.836 3.246 4.377 1.00 0.00 O ATOM 75 CB THR A 20 2.403 0.894 2.761 1.00 0.00 C ATOM 76 OG1 THR A 20 3.422 1.575 2.050 1.00 0.00 O ATOM 77 CG2 THR A 20 1.107 1.088 2.003 1.00 0.00 C ATOM 0 H THR A 20 0.398 0.928 4.850 1.00 0.00 H new ATOM 0 HA THR A 20 3.312 1.236 4.676 1.00 0.00 H new ATOM 0 HB THR A 20 2.611 -0.174 2.825 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.450 1.249 1.126 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.224 0.722 0.983 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.309 0.534 2.498 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.853 2.148 1.982 1.00 0.00 H new ATOM 85 N VAL A 21 3.022 3.695 4.122 1.00 0.00 N ATOM 86 CA VAL A 21 2.850 5.136 4.126 1.00 0.00 C ATOM 87 C VAL A 21 3.297 5.708 2.791 1.00 0.00 C ATOM 88 O VAL A 21 4.383 5.388 2.306 1.00 0.00 O ATOM 89 CB VAL A 21 3.653 5.802 5.258 1.00 0.00 C ATOM 90 CG1 VAL A 21 2.923 5.668 6.585 1.00 0.00 C ATOM 91 CG2 VAL A 21 5.057 5.219 5.352 1.00 0.00 C ATOM 0 H VAL A 21 3.989 3.390 4.015 1.00 0.00 H new ATOM 0 HA VAL A 21 1.793 5.344 4.291 1.00 0.00 H new ATOM 0 HB VAL A 21 3.747 6.863 5.024 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.507 6.145 7.372 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.948 6.150 6.514 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.790 4.612 6.822 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.601 5.708 6.160 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.994 4.149 5.553 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.582 5.381 4.411 1.00 0.00 H new ATOM 101 N VAL A 22 2.461 6.540 2.187 1.00 0.00 N ATOM 102 CA VAL A 22 2.791 7.124 0.903 1.00 0.00 C ATOM 103 C VAL A 22 3.906 8.148 1.017 1.00 0.00 C ATOM 104 O VAL A 22 3.809 9.117 1.769 1.00 0.00 O ATOM 105 CB VAL A 22 1.578 7.768 0.199 1.00 0.00 C ATOM 106 CG1 VAL A 22 0.916 6.759 -0.710 1.00 0.00 C ATOM 107 CG2 VAL A 22 0.568 8.347 1.182 1.00 0.00 C ATOM 0 H VAL A 22 1.557 6.822 2.565 1.00 0.00 H new ATOM 0 HA VAL A 22 3.130 6.289 0.290 1.00 0.00 H new ATOM 0 HB VAL A 22 1.951 8.604 -0.393 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.061 7.220 -1.204 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.630 6.422 -1.461 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.579 5.906 -0.122 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.264 8.787 0.632 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.196 7.554 1.830 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.049 9.115 1.788 1.00 0.00 H new ATOM 117 N LEU A 23 4.967 7.911 0.261 1.00 0.00 N ATOM 118 CA LEU A 23 6.115 8.792 0.263 1.00 0.00 C ATOM 119 C LEU A 23 5.806 10.121 -0.421 1.00 0.00 C ATOM 120 O LEU A 23 6.462 11.125 -0.151 1.00 0.00 O ATOM 121 CB LEU A 23 7.316 8.124 -0.416 1.00 0.00 C ATOM 122 CG LEU A 23 7.456 6.616 -0.181 1.00 0.00 C ATOM 123 CD1 LEU A 23 8.759 6.104 -0.775 1.00 0.00 C ATOM 124 CD2 LEU A 23 7.387 6.298 1.305 1.00 0.00 C ATOM 0 H LEU A 23 5.053 7.110 -0.364 1.00 0.00 H new ATOM 0 HA LEU A 23 6.363 8.995 1.305 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.249 8.301 -1.489 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.226 8.614 -0.068 1.00 0.00 H new ATOM 0 HG LEU A 23 6.628 6.112 -0.679 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.842 5.032 -0.599 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.771 6.298 -1.848 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.599 6.615 -0.305 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.488 5.223 1.452 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.195 6.813 1.825 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.429 6.630 1.704 1.00 0.00 H new ATOM 136 N GLN A 24 4.815 10.131 -1.312 1.00 0.00 N ATOM 137 CA GLN A 24 4.451 11.349 -2.010 1.00 0.00 C ATOM 138 C GLN A 24 2.933 11.416 -2.199 1.00 0.00 C ATOM 139 O GLN A 24 2.264 10.382 -2.210 1.00 0.00 O ATOM 140 CB GLN A 24 5.216 11.424 -3.347 1.00 0.00 C ATOM 141 CG GLN A 24 4.511 10.853 -4.578 1.00 0.00 C ATOM 142 CD GLN A 24 4.238 11.905 -5.637 1.00 0.00 C ATOM 143 OE1 GLN A 24 3.753 12.996 -5.335 1.00 0.00 O ATOM 144 NE2 GLN A 24 4.550 11.582 -6.887 1.00 0.00 N ATOM 0 H GLN A 24 4.258 9.314 -1.561 1.00 0.00 H new ATOM 0 HA GLN A 24 4.735 12.219 -1.418 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.452 12.470 -3.545 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.164 10.901 -3.225 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.124 10.061 -5.008 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.569 10.397 -4.273 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.950 10.667 -7.092 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.390 12.249 -7.641 1.00 0.00 H new ATOM 153 N ASP A 25 2.394 12.618 -2.366 1.00 0.00 N ATOM 154 CA ASP A 25 0.956 12.762 -2.574 1.00 0.00 C ATOM 155 C ASP A 25 0.595 12.265 -3.963 1.00 0.00 C ATOM 156 O ASP A 25 1.372 12.396 -4.910 1.00 0.00 O ATOM 157 CB ASP A 25 0.444 14.209 -2.411 1.00 0.00 C ATOM 158 CG ASP A 25 1.459 15.190 -1.846 1.00 0.00 C ATOM 159 OD1 ASP A 25 2.452 15.486 -2.545 1.00 0.00 O ATOM 160 OD2 ASP A 25 1.260 15.661 -0.707 1.00 0.00 O ATOM 0 H ASP A 25 2.918 13.493 -2.362 1.00 0.00 H new ATOM 0 HA ASP A 25 0.473 12.167 -1.799 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.112 14.573 -3.383 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.430 14.198 -1.760 1.00 0.00 H new ATOM 165 N PHE A 26 -0.586 11.701 -4.071 1.00 0.00 N ATOM 166 CA PHE A 26 -1.074 11.181 -5.337 1.00 0.00 C ATOM 167 C PHE A 26 -2.563 11.376 -5.466 1.00 0.00 C ATOM 168 O PHE A 26 -3.276 11.435 -4.476 1.00 0.00 O ATOM 169 CB PHE A 26 -0.760 9.700 -5.487 1.00 0.00 C ATOM 170 CG PHE A 26 -1.010 9.178 -6.875 1.00 0.00 C ATOM 171 CD1 PHE A 26 -0.049 9.312 -7.863 1.00 0.00 C ATOM 172 CD2 PHE A 26 -2.208 8.553 -7.189 1.00 0.00 C ATOM 173 CE1 PHE A 26 -0.277 8.834 -9.140 1.00 0.00 C ATOM 174 CE2 PHE A 26 -2.439 8.072 -8.464 1.00 0.00 C ATOM 175 CZ PHE A 26 -1.473 8.213 -9.440 1.00 0.00 C ATOM 0 H PHE A 26 -1.235 11.588 -3.292 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.564 11.737 -6.123 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.284 9.528 -5.224 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.365 9.134 -4.779 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.889 9.795 -7.633 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.968 8.441 -6.430 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.480 8.946 -9.902 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.375 7.586 -8.697 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.653 7.838 -10.437 1.00 0.00 H new ATOM 185 N SER A 27 -3.029 11.464 -6.692 1.00 0.00 N ATOM 186 CA SER A 27 -4.423 11.617 -6.963 1.00 0.00 C ATOM 187 C SER A 27 -4.866 10.512 -7.908 1.00 0.00 C ATOM 188 O SER A 27 -4.158 10.173 -8.856 1.00 0.00 O ATOM 189 CB SER A 27 -4.665 12.972 -7.586 1.00 0.00 C ATOM 190 OG SER A 27 -3.531 13.417 -8.312 1.00 0.00 O ATOM 0 H SER A 27 -2.442 11.430 -7.525 1.00 0.00 H new ATOM 0 HA SER A 27 -4.997 11.548 -6.039 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.527 12.920 -8.251 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.907 13.695 -6.807 1.00 0.00 H new ATOM 0 HG SER A 27 -3.718 14.295 -8.705 1.00 0.00 H new ATOM 196 N ALA A 28 -6.017 9.935 -7.620 1.00 0.00 N ATOM 197 CA ALA A 28 -6.559 8.844 -8.406 1.00 0.00 C ATOM 198 C ALA A 28 -6.558 9.111 -9.904 1.00 0.00 C ATOM 199 O ALA A 28 -6.081 10.141 -10.380 1.00 0.00 O ATOM 200 CB ALA A 28 -7.965 8.537 -7.948 1.00 0.00 C ATOM 0 H ALA A 28 -6.604 10.211 -6.832 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.903 7.989 -8.242 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.370 7.717 -8.541 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -7.951 8.252 -6.896 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.591 9.420 -8.076 1.00 0.00 H new ATOM 206 N ALA A 29 -7.114 8.150 -10.636 1.00 0.00 N ATOM 207 CA ALA A 29 -7.209 8.217 -12.092 1.00 0.00 C ATOM 208 C ALA A 29 -7.674 6.877 -12.658 1.00 0.00 C ATOM 209 O ALA A 29 -8.310 6.828 -13.711 1.00 0.00 O ATOM 210 CB ALA A 29 -5.872 8.622 -12.717 1.00 0.00 C ATOM 0 H ALA A 29 -7.512 7.301 -10.236 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.944 8.981 -12.345 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.975 8.663 -13.801 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.578 9.603 -12.343 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.110 7.889 -12.452 1.00 0.00 H new ATOM 216 N HIS A 30 -7.346 5.787 -11.959 1.00 0.00 N ATOM 217 CA HIS A 30 -7.729 4.457 -12.409 1.00 0.00 C ATOM 218 C HIS A 30 -8.889 3.893 -11.587 1.00 0.00 C ATOM 219 O HIS A 30 -9.380 4.520 -10.642 1.00 0.00 O ATOM 220 CB HIS A 30 -6.529 3.506 -12.362 1.00 0.00 C ATOM 221 CG HIS A 30 -6.349 2.708 -13.615 1.00 0.00 C ATOM 222 ND1 HIS A 30 -6.801 1.412 -13.754 1.00 0.00 N ATOM 223 CD2 HIS A 30 -5.763 3.028 -14.793 1.00 0.00 C ATOM 224 CE1 HIS A 30 -6.499 0.969 -14.962 1.00 0.00 C ATOM 225 NE2 HIS A 30 -5.870 1.931 -15.612 1.00 0.00 N ATOM 0 H HIS A 30 -6.819 5.804 -11.086 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.068 4.546 -13.441 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.624 4.085 -12.176 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.649 2.824 -11.520 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.292 0.879 -13.036 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.298 3.970 -15.042 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.728 -0.012 -15.351 1.00 0.00 H new ATOM 234 N SER A 31 -9.321 2.697 -11.975 1.00 0.00 N ATOM 235 CA SER A 31 -10.437 1.995 -11.333 1.00 0.00 C ATOM 236 C SER A 31 -10.438 2.142 -9.813 1.00 0.00 C ATOM 237 O SER A 31 -11.221 2.911 -9.256 1.00 0.00 O ATOM 238 CB SER A 31 -10.406 0.512 -11.710 1.00 0.00 C ATOM 239 OG SER A 31 -9.079 0.015 -11.721 1.00 0.00 O ATOM 0 H SER A 31 -8.906 2.180 -12.750 1.00 0.00 H new ATOM 0 HA SER A 31 -11.354 2.458 -11.698 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.005 -0.059 -11.001 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.857 0.374 -12.693 1.00 0.00 H new ATOM 0 HG SER A 31 -9.087 -0.935 -11.963 1.00 0.00 H new ATOM 245 N SER A 32 -9.571 1.393 -9.147 1.00 0.00 N ATOM 246 CA SER A 32 -9.493 1.440 -7.697 1.00 0.00 C ATOM 247 C SER A 32 -8.420 2.417 -7.225 1.00 0.00 C ATOM 248 O SER A 32 -7.622 2.089 -6.352 1.00 0.00 O ATOM 249 CB SER A 32 -9.217 0.039 -7.142 1.00 0.00 C ATOM 250 OG SER A 32 -10.364 -0.786 -7.241 1.00 0.00 O ATOM 0 H SER A 32 -8.915 0.748 -9.587 1.00 0.00 H new ATOM 0 HA SER A 32 -10.452 1.794 -7.320 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.391 -0.415 -7.689 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.907 0.112 -6.099 1.00 0.00 H new ATOM 0 HG SER A 32 -10.160 -1.675 -6.881 1.00 0.00 H new ATOM 256 N GLU A 33 -8.402 3.617 -7.807 1.00 0.00 N ATOM 257 CA GLU A 33 -7.432 4.631 -7.441 1.00 0.00 C ATOM 258 C GLU A 33 -8.049 5.670 -6.515 1.00 0.00 C ATOM 259 O GLU A 33 -9.261 5.878 -6.523 1.00 0.00 O ATOM 260 CB GLU A 33 -6.917 5.313 -8.699 1.00 0.00 C ATOM 261 CG GLU A 33 -5.694 4.646 -9.259 1.00 0.00 C ATOM 262 CD GLU A 33 -4.705 5.622 -9.865 1.00 0.00 C ATOM 263 OE1 GLU A 33 -5.132 6.485 -10.660 1.00 0.00 O ATOM 264 OE2 GLU A 33 -3.500 5.520 -9.547 1.00 0.00 O ATOM 0 H GLU A 33 -9.055 3.904 -8.536 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.609 4.148 -6.914 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.703 5.315 -9.454 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.688 6.355 -8.475 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.200 4.083 -8.467 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -5.997 3.926 -10.020 1.00 0.00 H new ATOM 271 N LEU A 34 -7.207 6.329 -5.727 1.00 0.00 N ATOM 272 CA LEU A 34 -7.673 7.349 -4.816 1.00 0.00 C ATOM 273 C LEU A 34 -6.586 8.380 -4.572 1.00 0.00 C ATOM 274 O LEU A 34 -5.423 8.157 -4.897 1.00 0.00 O ATOM 275 CB LEU A 34 -8.123 6.734 -3.497 1.00 0.00 C ATOM 276 CG LEU A 34 -7.431 5.437 -3.074 1.00 0.00 C ATOM 277 CD1 LEU A 34 -6.095 5.729 -2.419 1.00 0.00 C ATOM 278 CD2 LEU A 34 -8.327 4.692 -2.109 1.00 0.00 C ATOM 0 H LEU A 34 -6.200 6.170 -5.706 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.530 7.845 -5.272 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.974 7.472 -2.709 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.195 6.544 -3.558 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.249 4.826 -3.958 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.621 4.792 -2.126 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.452 6.257 -3.123 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.250 6.348 -1.536 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.841 3.766 -1.802 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.512 5.312 -1.232 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.274 4.461 -2.597 1.00 0.00 H new ATOM 290 N SER A 35 -6.973 9.510 -4.001 1.00 0.00 N ATOM 291 CA SER A 35 -6.041 10.567 -3.713 1.00 0.00 C ATOM 292 C SER A 35 -5.439 10.386 -2.336 1.00 0.00 C ATOM 293 O SER A 35 -6.143 10.275 -1.333 1.00 0.00 O ATOM 294 CB SER A 35 -6.715 11.927 -3.811 1.00 0.00 C ATOM 295 OG SER A 35 -8.063 11.864 -3.379 1.00 0.00 O ATOM 0 H SER A 35 -7.935 9.711 -3.730 1.00 0.00 H new ATOM 0 HA SER A 35 -5.244 10.521 -4.455 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.170 12.650 -3.205 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.677 12.281 -4.841 1.00 0.00 H new ATOM 0 HG SER A 35 -8.471 12.752 -3.451 1.00 0.00 H new ATOM 301 N ILE A 36 -4.128 10.351 -2.317 1.00 0.00 N ATOM 302 CA ILE A 36 -3.369 10.178 -1.096 1.00 0.00 C ATOM 303 C ILE A 36 -2.387 11.326 -0.913 1.00 0.00 C ATOM 304 O ILE A 36 -2.128 12.095 -1.839 1.00 0.00 O ATOM 305 CB ILE A 36 -2.594 8.839 -1.088 1.00 0.00 C ATOM 306 CG1 ILE A 36 -2.072 8.505 -2.498 1.00 0.00 C ATOM 307 CG2 ILE A 36 -3.465 7.715 -0.532 1.00 0.00 C ATOM 308 CD1 ILE A 36 -3.121 7.972 -3.456 1.00 0.00 C ATOM 0 H ILE A 36 -3.551 10.442 -3.153 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.083 10.168 -0.272 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.730 8.942 -0.432 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.630 9.404 -2.929 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -1.274 7.768 -2.409 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.901 6.782 -0.535 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -3.762 7.956 0.489 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.354 7.603 -1.152 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.660 7.766 -4.422 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.548 7.053 -3.054 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.910 8.714 -3.581 1.00 0.00 H new ATOM 320 N GLN A 37 -1.858 11.436 0.291 1.00 0.00 N ATOM 321 CA GLN A 37 -0.918 12.479 0.632 1.00 0.00 C ATOM 322 C GLN A 37 0.318 11.912 1.315 1.00 0.00 C ATOM 323 O GLN A 37 0.253 10.913 2.026 1.00 0.00 O ATOM 324 CB GLN A 37 -1.596 13.495 1.539 1.00 0.00 C ATOM 325 CG GLN A 37 -2.215 14.661 0.786 1.00 0.00 C ATOM 326 CD GLN A 37 -3.659 14.914 1.174 1.00 0.00 C ATOM 327 OE1 GLN A 37 -4.350 14.018 1.659 1.00 0.00 O ATOM 328 NE2 GLN A 37 -4.123 16.140 0.962 1.00 0.00 N ATOM 0 H GLN A 37 -2.071 10.801 1.060 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.595 12.965 -0.289 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.372 12.993 2.117 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.866 13.879 2.251 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.630 15.561 0.976 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.161 14.465 -0.285 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -3.515 16.852 0.558 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.087 16.369 1.204 1.00 0.00 H new ATOM 337 N VAL A 38 1.443 12.570 1.093 1.00 0.00 N ATOM 338 CA VAL A 38 2.712 12.154 1.673 1.00 0.00 C ATOM 339 C VAL A 38 2.679 12.213 3.203 1.00 0.00 C ATOM 340 O VAL A 38 2.486 13.281 3.784 1.00 0.00 O ATOM 341 CB VAL A 38 3.856 13.061 1.169 1.00 0.00 C ATOM 342 CG1 VAL A 38 3.582 14.514 1.522 1.00 0.00 C ATOM 343 CG2 VAL A 38 5.201 12.616 1.728 1.00 0.00 C ATOM 0 H VAL A 38 1.505 13.404 0.509 1.00 0.00 H new ATOM 0 HA VAL A 38 2.884 11.123 1.363 1.00 0.00 H new ATOM 0 HB VAL A 38 3.900 12.971 0.084 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.399 15.137 1.159 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.649 14.832 1.057 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.501 14.617 2.604 1.00 0.00 H new ATOM 0 HG21 VAL A 38 5.986 13.274 1.355 1.00 0.00 H new ATOM 0 HG22 VAL A 38 5.176 12.662 2.817 1.00 0.00 H new ATOM 0 HG23 VAL A 38 5.405 11.593 1.413 1.00 0.00 H new ATOM 353 N GLY A 39 2.908 11.071 3.852 1.00 0.00 N ATOM 354 CA GLY A 39 2.938 11.046 5.307 1.00 0.00 C ATOM 355 C GLY A 39 1.853 10.208 5.946 1.00 0.00 C ATOM 356 O GLY A 39 1.992 9.785 7.094 1.00 0.00 O ATOM 0 H GLY A 39 3.072 10.171 3.401 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.908 10.669 5.631 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.854 12.068 5.676 1.00 0.00 H new ATOM 360 N GLN A 40 0.767 9.980 5.229 1.00 0.00 N ATOM 361 CA GLN A 40 -0.333 9.209 5.762 1.00 0.00 C ATOM 362 C GLN A 40 -0.046 7.716 5.740 1.00 0.00 C ATOM 363 O GLN A 40 0.914 7.260 5.116 1.00 0.00 O ATOM 364 CB GLN A 40 -1.601 9.524 4.994 1.00 0.00 C ATOM 365 CG GLN A 40 -1.636 8.924 3.615 1.00 0.00 C ATOM 366 CD GLN A 40 -2.860 9.331 2.826 1.00 0.00 C ATOM 367 OE1 GLN A 40 -3.094 10.516 2.586 1.00 0.00 O ATOM 368 NE2 GLN A 40 -3.650 8.349 2.416 1.00 0.00 N ATOM 0 H GLN A 40 0.627 10.319 4.277 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.466 9.491 6.806 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.458 9.161 5.561 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.707 10.606 4.913 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.742 9.227 3.070 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.607 7.837 3.696 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.417 7.381 2.638 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.491 8.561 1.879 1.00 0.00 H new ATOM 377 N THR A 41 -0.902 6.960 6.413 1.00 0.00 N ATOM 378 CA THR A 41 -0.762 5.512 6.458 1.00 0.00 C ATOM 379 C THR A 41 -1.994 4.815 5.915 1.00 0.00 C ATOM 380 O THR A 41 -3.108 5.002 6.403 1.00 0.00 O ATOM 381 CB THR A 41 -0.493 4.987 7.881 1.00 0.00 C ATOM 382 OG1 THR A 41 0.813 5.335 8.306 1.00 0.00 O ATOM 383 CG2 THR A 41 -0.632 3.462 8.005 1.00 0.00 C ATOM 0 H THR A 41 -1.699 7.325 6.934 1.00 0.00 H new ATOM 0 HA THR A 41 0.100 5.284 5.831 1.00 0.00 H new ATOM 0 HB THR A 41 -1.251 5.456 8.508 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.964 4.994 9.212 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.429 3.161 9.033 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.645 3.166 7.733 1.00 0.00 H new ATOM 0 HG23 THR A 41 0.080 2.976 7.337 1.00 0.00 H new ATOM 391 N VAL A 42 -1.755 3.953 4.958 1.00 0.00 N ATOM 392 CA VAL A 42 -2.789 3.141 4.393 1.00 0.00 C ATOM 393 C VAL A 42 -2.171 1.788 4.046 1.00 0.00 C ATOM 394 O VAL A 42 -1.019 1.704 3.620 1.00 0.00 O ATOM 395 CB VAL A 42 -3.503 3.846 3.196 1.00 0.00 C ATOM 396 CG1 VAL A 42 -3.601 2.953 2.000 1.00 0.00 C ATOM 397 CG2 VAL A 42 -4.901 4.302 3.599 1.00 0.00 C ATOM 0 H VAL A 42 -0.832 3.799 4.552 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.593 2.981 5.111 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.896 4.711 2.929 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.104 3.482 1.191 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.600 2.665 1.678 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.170 2.060 2.258 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -5.383 4.791 2.752 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -5.492 3.438 3.903 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.829 5.004 4.430 1.00 0.00 H new ATOM 407 N GLU A 43 -2.928 0.741 4.294 1.00 0.00 N ATOM 408 CA GLU A 43 -2.453 -0.612 4.077 1.00 0.00 C ATOM 409 C GLU A 43 -2.483 -1.027 2.611 1.00 0.00 C ATOM 410 O GLU A 43 -3.520 -0.990 1.963 1.00 0.00 O ATOM 411 CB GLU A 43 -3.294 -1.591 4.897 1.00 0.00 C ATOM 412 CG GLU A 43 -4.753 -1.650 4.465 1.00 0.00 C ATOM 413 CD GLU A 43 -5.577 -2.589 5.323 1.00 0.00 C ATOM 414 OE1 GLU A 43 -5.474 -2.502 6.565 1.00 0.00 O ATOM 415 OE2 GLU A 43 -6.325 -3.411 4.754 1.00 0.00 O ATOM 0 H GLU A 43 -3.882 0.800 4.649 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.411 -0.636 4.398 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.859 -2.587 4.816 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.246 -1.307 5.948 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.183 -0.649 4.512 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.807 -1.972 3.425 1.00 0.00 H new ATOM 422 N LEU A 44 -1.326 -1.443 2.100 1.00 0.00 N ATOM 423 CA LEU A 44 -1.217 -1.885 0.730 1.00 0.00 C ATOM 424 C LEU A 44 -1.948 -3.189 0.511 1.00 0.00 C ATOM 425 O LEU A 44 -2.037 -4.041 1.408 1.00 0.00 O ATOM 426 CB LEU A 44 0.229 -2.037 0.285 1.00 0.00 C ATOM 427 CG LEU A 44 1.141 -2.864 1.196 1.00 0.00 C ATOM 428 CD1 LEU A 44 0.941 -4.357 0.943 1.00 0.00 C ATOM 429 CD2 LEU A 44 2.594 -2.470 0.978 1.00 0.00 C ATOM 0 H LEU A 44 -0.452 -1.480 2.625 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.681 -1.107 0.124 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.235 -2.490 -0.706 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.661 -1.041 0.183 1.00 0.00 H new ATOM 0 HG LEU A 44 0.878 -2.659 2.234 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.597 -4.928 1.599 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.096 -4.624 1.145 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.179 -4.585 -0.096 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.234 -3.064 1.631 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.868 -2.651 -0.061 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.723 -1.412 1.208 1.00 0.00 H new ATOM 441 N LEU A 45 -2.466 -3.315 -0.701 1.00 0.00 N ATOM 442 CA LEU A 45 -3.216 -4.489 -1.116 1.00 0.00 C ATOM 443 C LEU A 45 -2.293 -5.676 -1.359 1.00 0.00 C ATOM 444 O LEU A 45 -2.432 -6.713 -0.715 1.00 0.00 O ATOM 445 CB LEU A 45 -4.022 -4.183 -2.382 1.00 0.00 C ATOM 446 CG LEU A 45 -4.757 -2.837 -2.383 1.00 0.00 C ATOM 447 CD1 LEU A 45 -5.209 -2.466 -3.790 1.00 0.00 C ATOM 448 CD2 LEU A 45 -5.952 -2.890 -1.457 1.00 0.00 C ATOM 0 H LEU A 45 -2.377 -2.603 -1.426 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.901 -4.751 -0.310 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.347 -4.210 -3.238 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.754 -4.978 -2.528 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.064 -2.074 -2.029 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.728 -1.508 -3.765 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.340 -2.391 -4.443 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.883 -3.234 -4.170 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.464 -1.928 -1.468 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.637 -3.669 -1.791 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.617 -3.111 -0.444 1.00 0.00 H new ATOM 460 N GLU A 46 -1.356 -5.535 -2.294 1.00 0.00 N ATOM 461 CA GLU A 46 -0.440 -6.604 -2.605 1.00 0.00 C ATOM 462 C GLU A 46 1.013 -6.106 -2.560 1.00 0.00 C ATOM 463 O GLU A 46 1.325 -5.170 -1.825 1.00 0.00 O ATOM 464 CB GLU A 46 -0.810 -7.191 -3.968 1.00 0.00 C ATOM 465 CG GLU A 46 -0.580 -6.248 -5.136 1.00 0.00 C ATOM 466 CD GLU A 46 -1.742 -6.243 -6.111 1.00 0.00 C ATOM 467 OE1 GLU A 46 -2.897 -6.113 -5.657 1.00 0.00 O ATOM 468 OE2 GLU A 46 -1.497 -6.373 -7.329 1.00 0.00 O ATOM 0 H GLU A 46 -1.220 -4.687 -2.844 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.519 -7.393 -1.857 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.229 -8.099 -4.129 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.860 -7.482 -3.952 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -0.421 -5.238 -4.758 1.00 0.00 H new ATOM 0 HG3 GLU A 46 0.330 -6.539 -5.661 1.00 0.00 H new ATOM 577 N GLY A 53 8.395 -1.895 -8.831 1.00 0.00 N ATOM 578 CA GLY A 53 8.350 -0.450 -8.758 1.00 0.00 C ATOM 579 C GLY A 53 6.997 0.099 -8.366 1.00 0.00 C ATOM 580 O GLY A 53 6.836 1.309 -8.232 1.00 0.00 O ATOM 0 HA2 GLY A 53 9.093 -0.109 -8.037 1.00 0.00 H new ATOM 0 HA3 GLY A 53 8.632 -0.038 -9.727 1.00 0.00 H new ATOM 584 N TRP A 54 6.018 -0.778 -8.217 1.00 0.00 N ATOM 585 CA TRP A 54 4.669 -0.385 -7.873 1.00 0.00 C ATOM 586 C TRP A 54 4.229 -0.846 -6.474 1.00 0.00 C ATOM 587 O TRP A 54 4.793 -1.774 -5.896 1.00 0.00 O ATOM 588 CB TRP A 54 3.716 -0.924 -8.938 1.00 0.00 C ATOM 589 CG TRP A 54 3.150 -2.288 -8.656 1.00 0.00 C ATOM 590 CD1 TRP A 54 3.797 -3.357 -8.112 1.00 0.00 C ATOM 591 CD2 TRP A 54 1.811 -2.700 -8.885 1.00 0.00 C ATOM 592 NE1 TRP A 54 2.932 -4.425 -8.009 1.00 0.00 N ATOM 593 CE2 TRP A 54 1.704 -4.041 -8.481 1.00 0.00 C ATOM 594 CE3 TRP A 54 0.698 -2.056 -9.402 1.00 0.00 C ATOM 595 CZ2 TRP A 54 0.512 -4.751 -8.581 1.00 0.00 C ATOM 596 CZ3 TRP A 54 -0.490 -2.756 -9.503 1.00 0.00 C ATOM 597 CH2 TRP A 54 -0.575 -4.094 -9.095 1.00 0.00 C ATOM 0 H TRP A 54 6.141 -1.784 -8.332 1.00 0.00 H new ATOM 0 HA TRP A 54 4.643 0.704 -7.844 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.890 -0.222 -9.053 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.243 -0.956 -9.892 1.00 0.00 H new ATOM 0 HD1 TRP A 54 4.833 -3.366 -7.807 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.167 -5.348 -7.643 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.758 -1.026 -9.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.446 -5.782 -8.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.365 -2.265 -9.902 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.515 -4.617 -9.187 1.00 0.00 H new ATOM 608 N CYS A 55 3.172 -0.201 -5.977 1.00 0.00 N ATOM 609 CA CYS A 55 2.577 -0.539 -4.684 1.00 0.00 C ATOM 610 C CYS A 55 1.146 -0.030 -4.612 1.00 0.00 C ATOM 611 O CYS A 55 0.753 0.882 -5.333 1.00 0.00 O ATOM 612 CB CYS A 55 3.382 0.002 -3.506 1.00 0.00 C ATOM 613 SG CYS A 55 3.667 -1.210 -2.195 1.00 0.00 S ATOM 0 H CYS A 55 2.706 0.568 -6.458 1.00 0.00 H new ATOM 0 HA CYS A 55 2.585 -1.626 -4.608 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.344 0.361 -3.871 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.860 0.861 -3.086 1.00 0.00 H new ATOM 0 HG CYS A 55 2.591 -1.918 -2.017 1.00 0.00 H new ATOM 619 N LEU A 56 0.366 -0.658 -3.765 1.00 0.00 N ATOM 620 CA LEU A 56 -1.035 -0.312 -3.610 1.00 0.00 C ATOM 621 C LEU A 56 -1.328 0.281 -2.239 1.00 0.00 C ATOM 622 O LEU A 56 -0.554 0.095 -1.303 1.00 0.00 O ATOM 623 CB LEU A 56 -1.863 -1.562 -3.831 1.00 0.00 C ATOM 624 CG LEU A 56 -2.096 -1.953 -5.297 1.00 0.00 C ATOM 625 CD1 LEU A 56 -0.869 -1.669 -6.163 1.00 0.00 C ATOM 626 CD2 LEU A 56 -2.456 -3.420 -5.392 1.00 0.00 C ATOM 0 H LEU A 56 0.678 -1.421 -3.164 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.292 0.451 -4.344 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.374 -2.394 -3.325 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.832 -1.423 -3.352 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.920 -1.345 -5.671 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -1.075 -1.960 -7.193 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.636 -0.605 -6.126 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -0.019 -2.240 -5.788 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.619 -3.688 -6.436 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.642 -4.021 -4.986 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.366 -3.609 -4.822 1.00 0.00 H new ATOM 638 N VAL A 57 -2.440 1.008 -2.127 1.00 0.00 N ATOM 639 CA VAL A 57 -2.807 1.624 -0.857 1.00 0.00 C ATOM 640 C VAL A 57 -4.304 1.457 -0.554 1.00 0.00 C ATOM 641 O VAL A 57 -5.144 1.911 -1.311 1.00 0.00 O ATOM 642 CB VAL A 57 -2.448 3.136 -0.854 1.00 0.00 C ATOM 643 CG1 VAL A 57 -1.043 3.351 -0.304 1.00 0.00 C ATOM 644 CG2 VAL A 57 -2.585 3.759 -2.234 1.00 0.00 C ATOM 0 H VAL A 57 -3.093 1.182 -2.891 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.238 1.113 -0.080 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.162 3.638 -0.201 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.809 4.416 -0.310 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.990 2.973 0.717 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.323 2.818 -0.926 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.324 4.816 -2.184 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -1.916 3.253 -2.930 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.614 3.655 -2.580 1.00 0.00 H new ATOM 816 N GLY A 68 -6.246 2.006 -3.494 1.00 0.00 N ATOM 817 CA GLY A 68 -5.506 2.832 -4.438 1.00 0.00 C ATOM 818 C GLY A 68 -4.345 2.131 -5.113 1.00 0.00 C ATOM 819 O GLY A 68 -4.006 0.995 -4.780 1.00 0.00 O ATOM 0 HA2 GLY A 68 -6.193 3.189 -5.205 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.128 3.710 -3.914 1.00 0.00 H new ATOM 823 N LEU A 69 -3.732 2.832 -6.068 1.00 0.00 N ATOM 824 CA LEU A 69 -2.594 2.311 -6.812 1.00 0.00 C ATOM 825 C LEU A 69 -1.600 3.413 -7.160 1.00 0.00 C ATOM 826 O LEU A 69 -1.973 4.474 -7.661 1.00 0.00 O ATOM 827 CB LEU A 69 -3.059 1.614 -8.090 1.00 0.00 C ATOM 828 CG LEU A 69 -3.311 0.120 -7.935 1.00 0.00 C ATOM 829 CD1 LEU A 69 -4.706 -0.144 -7.382 1.00 0.00 C ATOM 830 CD2 LEU A 69 -3.106 -0.593 -9.263 1.00 0.00 C ATOM 0 H LEU A 69 -4.012 3.773 -6.344 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.091 1.587 -6.171 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.976 2.091 -8.437 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -2.308 1.765 -8.866 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.591 -0.277 -7.219 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.860 -1.218 -7.281 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.806 0.330 -6.406 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -5.451 0.267 -8.063 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.290 -1.660 -9.135 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -3.799 -0.191 -10.002 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -2.082 -0.440 -9.604 1.00 0.00 H new ATOM 842 N VAL A 70 -0.330 3.138 -6.898 1.00 0.00 N ATOM 843 CA VAL A 70 0.749 4.078 -7.183 1.00 0.00 C ATOM 844 C VAL A 70 2.063 3.315 -7.236 1.00 0.00 C ATOM 845 O VAL A 70 2.090 2.117 -6.958 1.00 0.00 O ATOM 846 CB VAL A 70 0.862 5.224 -6.132 1.00 0.00 C ATOM 847 CG1 VAL A 70 0.386 6.538 -6.728 1.00 0.00 C ATOM 848 CG2 VAL A 70 0.090 4.913 -4.850 1.00 0.00 C ATOM 0 H VAL A 70 -0.017 2.260 -6.483 1.00 0.00 H new ATOM 0 HA VAL A 70 0.523 4.549 -8.140 1.00 0.00 H new ATOM 0 HB VAL A 70 1.915 5.311 -5.863 1.00 0.00 H new ATOM 0 HG11 VAL A 70 0.471 7.328 -5.982 1.00 0.00 H new ATOM 0 HG12 VAL A 70 1.000 6.788 -7.593 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -0.655 6.441 -7.037 1.00 0.00 H new ATOM 0 HG21 VAL A 70 0.199 5.741 -4.149 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -0.965 4.774 -5.085 1.00 0.00 H new ATOM 0 HG23 VAL A 70 0.484 4.002 -4.400 1.00 0.00 H new ATOM 858 N PRO A 71 3.180 3.969 -7.581 1.00 0.00 N ATOM 859 CA PRO A 71 4.449 3.298 -7.632 1.00 0.00 C ATOM 860 C PRO A 71 5.156 3.324 -6.288 1.00 0.00 C ATOM 861 O PRO A 71 4.956 4.228 -5.482 1.00 0.00 O ATOM 862 CB PRO A 71 5.224 4.071 -8.679 1.00 0.00 C ATOM 863 CG PRO A 71 4.649 5.457 -8.650 1.00 0.00 C ATOM 864 CD PRO A 71 3.312 5.386 -7.933 1.00 0.00 C ATOM 0 HA PRO A 71 4.349 2.240 -7.876 1.00 0.00 H new ATOM 0 HB2 PRO A 71 6.290 4.082 -8.452 1.00 0.00 H new ATOM 0 HB3 PRO A 71 5.113 3.619 -9.665 1.00 0.00 H new ATOM 0 HG2 PRO A 71 5.324 6.141 -8.135 1.00 0.00 H new ATOM 0 HG3 PRO A 71 4.520 5.839 -9.663 1.00 0.00 H new ATOM 0 HD2 PRO A 71 3.299 6.021 -7.047 1.00 0.00 H new ATOM 0 HD3 PRO A 71 2.496 5.717 -8.575 1.00 0.00 H new ATOM 872 N SER A 72 5.976 2.314 -6.054 1.00 0.00 N ATOM 873 CA SER A 72 6.729 2.174 -4.813 1.00 0.00 C ATOM 874 C SER A 72 7.410 3.485 -4.413 1.00 0.00 C ATOM 875 O SER A 72 7.645 3.738 -3.235 1.00 0.00 O ATOM 876 CB SER A 72 7.774 1.065 -4.963 1.00 0.00 C ATOM 877 OG SER A 72 8.775 1.160 -3.965 1.00 0.00 O ATOM 0 H SER A 72 6.141 1.561 -6.722 1.00 0.00 H new ATOM 0 HA SER A 72 6.026 1.911 -4.022 1.00 0.00 H new ATOM 0 HB2 SER A 72 7.286 0.092 -4.900 1.00 0.00 H new ATOM 0 HB3 SER A 72 8.234 1.127 -5.949 1.00 0.00 H new ATOM 0 HG SER A 72 9.427 0.438 -4.086 1.00 0.00 H new ATOM 883 N SER A 73 7.722 4.318 -5.399 1.00 0.00 N ATOM 884 CA SER A 73 8.364 5.598 -5.132 1.00 0.00 C ATOM 885 C SER A 73 7.485 6.458 -4.227 1.00 0.00 C ATOM 886 O SER A 73 7.984 7.258 -3.437 1.00 0.00 O ATOM 887 CB SER A 73 8.646 6.336 -6.442 1.00 0.00 C ATOM 888 OG SER A 73 9.057 7.670 -6.197 1.00 0.00 O ATOM 0 H SER A 73 7.542 4.131 -6.385 1.00 0.00 H new ATOM 0 HA SER A 73 9.310 5.408 -4.624 1.00 0.00 H new ATOM 0 HB2 SER A 73 9.421 5.810 -7.000 1.00 0.00 H new ATOM 0 HB3 SER A 73 7.750 6.336 -7.063 1.00 0.00 H new ATOM 0 HG SER A 73 9.233 8.120 -7.050 1.00 0.00 H new ATOM 894 N THR A 74 6.171 6.288 -4.356 1.00 0.00 N ATOM 895 CA THR A 74 5.210 7.041 -3.568 1.00 0.00 C ATOM 896 C THR A 74 4.590 6.172 -2.475 1.00 0.00 C ATOM 897 O THR A 74 3.667 6.605 -1.794 1.00 0.00 O ATOM 898 CB THR A 74 4.113 7.572 -4.488 1.00 0.00 C ATOM 899 OG1 THR A 74 2.990 6.707 -4.527 1.00 0.00 O ATOM 900 CG2 THR A 74 4.583 7.767 -5.904 1.00 0.00 C ATOM 0 H THR A 74 5.748 5.627 -5.008 1.00 0.00 H new ATOM 0 HA THR A 74 5.729 7.870 -3.087 1.00 0.00 H new ATOM 0 HB THR A 74 3.835 8.536 -4.062 1.00 0.00 H new ATOM 0 HG1 THR A 74 2.167 7.239 -4.529 1.00 0.00 H new ATOM 0 HG21 THR A 74 3.761 8.146 -6.511 1.00 0.00 H new ATOM 0 HG22 THR A 74 5.405 8.483 -5.919 1.00 0.00 H new ATOM 0 HG23 THR A 74 4.924 6.814 -6.309 1.00 0.00 H new ATOM 908 N LEU A 75 5.091 4.949 -2.320 1.00 0.00 N ATOM 909 CA LEU A 75 4.585 4.032 -1.324 1.00 0.00 C ATOM 910 C LEU A 75 5.735 3.407 -0.551 1.00 0.00 C ATOM 911 O LEU A 75 6.709 2.934 -1.130 1.00 0.00 O ATOM 912 CB LEU A 75 3.767 2.935 -1.986 1.00 0.00 C ATOM 913 CG LEU A 75 2.516 3.415 -2.737 1.00 0.00 C ATOM 914 CD1 LEU A 75 2.625 3.114 -4.227 1.00 0.00 C ATOM 915 CD2 LEU A 75 1.256 2.780 -2.156 1.00 0.00 C ATOM 0 H LEU A 75 5.855 4.575 -2.882 1.00 0.00 H new ATOM 0 HA LEU A 75 3.950 4.589 -0.635 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.408 2.398 -2.686 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.461 2.221 -1.222 1.00 0.00 H new ATOM 0 HG LEU A 75 2.446 4.495 -2.611 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.727 3.464 -4.736 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.496 3.623 -4.638 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.730 2.039 -4.374 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.383 3.135 -2.704 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.322 1.695 -2.243 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.161 3.055 -1.106 1.00 0.00 H new