USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 319 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 17 CYS SG : rot -23:sc= 0.0104 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.703 X(o=-0.7,f=-0.81) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -1.57 X(o=-1.6,f=-1.3) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0753 USER MOD Single : A 37 GLN : amide:sc= -0.244 K(o=-0.24,f=-1.6!) USER MOD Single : A 40 GLN : amide:sc= -5.06! K(o=-5.1!,f=-3) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 CYS SG : rot -60:sc= -1.16 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= -1.4 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 17 -2.496 -8.130 3.538 1.00 0.00 N ATOM 27 CA CYS A 17 -2.530 -6.677 3.624 1.00 0.00 C ATOM 28 C CYS A 17 -1.497 -6.187 4.623 1.00 0.00 C ATOM 29 O CYS A 17 -1.417 -6.687 5.745 1.00 0.00 O ATOM 30 CB CYS A 17 -3.921 -6.174 4.020 1.00 0.00 C ATOM 31 SG CYS A 17 -4.774 -7.191 5.253 1.00 0.00 S ATOM 0 HA CYS A 17 -2.294 -6.278 2.637 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.828 -5.159 4.408 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.540 -6.118 3.125 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.291 -8.398 5.230 1.00 0.00 H new ATOM 37 N GLU A 18 -0.711 -5.208 4.212 1.00 0.00 N ATOM 38 CA GLU A 18 0.319 -4.647 5.072 1.00 0.00 C ATOM 39 C GLU A 18 0.190 -3.140 5.127 1.00 0.00 C ATOM 40 O GLU A 18 -0.222 -2.515 4.159 1.00 0.00 O ATOM 41 CB GLU A 18 1.711 -5.040 4.578 1.00 0.00 C ATOM 42 CG GLU A 18 2.846 -4.466 5.414 1.00 0.00 C ATOM 43 CD GLU A 18 4.074 -5.355 5.416 1.00 0.00 C ATOM 44 OE1 GLU A 18 3.914 -6.589 5.305 1.00 0.00 O ATOM 45 OE2 GLU A 18 5.195 -4.816 5.530 1.00 0.00 O ATOM 0 H GLU A 18 -0.766 -4.783 3.286 1.00 0.00 H new ATOM 0 HA GLU A 18 0.185 -5.050 6.076 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.791 -6.127 4.572 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.828 -4.707 3.547 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.115 -3.482 5.029 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.502 -4.325 6.439 1.00 0.00 H new ATOM 52 N LEU A 19 0.554 -2.563 6.255 1.00 0.00 N ATOM 53 CA LEU A 19 0.478 -1.115 6.410 1.00 0.00 C ATOM 54 C LEU A 19 1.648 -0.455 5.701 1.00 0.00 C ATOM 55 O LEU A 19 2.800 -0.860 5.863 1.00 0.00 O ATOM 56 CB LEU A 19 0.465 -0.687 7.879 1.00 0.00 C ATOM 57 CG LEU A 19 -0.118 -1.699 8.867 1.00 0.00 C ATOM 58 CD1 LEU A 19 -0.244 -1.078 10.249 1.00 0.00 C ATOM 59 CD2 LEU A 19 -1.471 -2.203 8.385 1.00 0.00 C ATOM 0 H LEU A 19 0.902 -3.064 7.072 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.462 -0.793 5.963 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.488 -0.463 8.181 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.102 0.240 7.962 1.00 0.00 H new ATOM 0 HG LEU A 19 0.562 -2.549 8.929 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.660 -1.811 10.940 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.740 -0.767 10.599 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.902 -0.211 10.200 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.868 -2.922 9.102 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.160 -1.364 8.293 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.355 -2.685 7.414 1.00 0.00 H new ATOM 71 N THR A 20 1.342 0.559 4.912 1.00 0.00 N ATOM 72 CA THR A 20 2.362 1.279 4.168 1.00 0.00 C ATOM 73 C THR A 20 2.087 2.776 4.179 1.00 0.00 C ATOM 74 O THR A 20 0.936 3.209 4.196 1.00 0.00 O ATOM 75 CB THR A 20 2.447 0.755 2.725 1.00 0.00 C ATOM 76 OG1 THR A 20 3.591 1.269 2.072 1.00 0.00 O ATOM 77 CG2 THR A 20 1.250 1.101 1.868 1.00 0.00 C ATOM 0 H THR A 20 0.393 0.904 4.769 1.00 0.00 H new ATOM 0 HA THR A 20 3.322 1.108 4.655 1.00 0.00 H new ATOM 0 HB THR A 20 2.491 -0.329 2.830 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.628 0.923 1.156 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.390 0.695 0.866 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.350 0.674 2.310 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.146 2.184 1.809 1.00 0.00 H new ATOM 85 N VAL A 21 3.152 3.564 4.162 1.00 0.00 N ATOM 86 CA VAL A 21 3.030 5.009 4.160 1.00 0.00 C ATOM 87 C VAL A 21 3.431 5.561 2.803 1.00 0.00 C ATOM 88 O VAL A 21 4.363 5.061 2.174 1.00 0.00 O ATOM 89 CB VAL A 21 3.908 5.657 5.248 1.00 0.00 C ATOM 90 CG1 VAL A 21 3.238 5.553 6.610 1.00 0.00 C ATOM 91 CG2 VAL A 21 5.293 5.026 5.277 1.00 0.00 C ATOM 0 H VAL A 21 4.113 3.222 4.149 1.00 0.00 H new ATOM 0 HA VAL A 21 1.988 5.250 4.371 1.00 0.00 H new ATOM 0 HB VAL A 21 4.025 6.713 5.005 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.874 6.016 7.365 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.276 6.065 6.582 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.084 4.503 6.860 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.893 5.501 6.053 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.203 3.961 5.489 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.776 5.164 4.310 1.00 0.00 H new ATOM 101 N VAL A 22 2.724 6.584 2.346 1.00 0.00 N ATOM 102 CA VAL A 22 3.020 7.177 1.060 1.00 0.00 C ATOM 103 C VAL A 22 4.071 8.271 1.170 1.00 0.00 C ATOM 104 O VAL A 22 3.945 9.199 1.968 1.00 0.00 O ATOM 105 CB VAL A 22 1.768 7.743 0.357 1.00 0.00 C ATOM 106 CG1 VAL A 22 1.166 6.692 -0.546 1.00 0.00 C ATOM 107 CG2 VAL A 22 0.728 8.261 1.343 1.00 0.00 C ATOM 0 H VAL A 22 1.947 7.015 2.846 1.00 0.00 H new ATOM 0 HA VAL A 22 3.411 6.362 0.451 1.00 0.00 H new ATOM 0 HB VAL A 22 2.087 8.597 -0.240 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.283 7.098 -1.039 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.897 6.396 -1.298 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.883 5.822 0.047 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.132 8.648 0.796 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.408 7.448 1.994 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.163 9.058 1.945 1.00 0.00 H new ATOM 117 N LEU A 23 5.114 8.141 0.362 1.00 0.00 N ATOM 118 CA LEU A 23 6.205 9.099 0.357 1.00 0.00 C ATOM 119 C LEU A 23 5.830 10.393 -0.366 1.00 0.00 C ATOM 120 O LEU A 23 6.422 11.439 -0.109 1.00 0.00 O ATOM 121 CB LEU A 23 7.461 8.501 -0.289 1.00 0.00 C ATOM 122 CG LEU A 23 7.628 6.984 -0.151 1.00 0.00 C ATOM 123 CD1 LEU A 23 8.984 6.550 -0.683 1.00 0.00 C ATOM 124 CD2 LEU A 23 7.458 6.554 1.300 1.00 0.00 C ATOM 0 H LEU A 23 5.225 7.375 -0.302 1.00 0.00 H new ATOM 0 HA LEU A 23 6.413 9.337 1.400 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.454 8.751 -1.350 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.335 8.984 0.147 1.00 0.00 H new ATOM 0 HG LEU A 23 6.853 6.497 -0.743 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.087 5.470 -0.578 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.066 6.822 -1.735 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.773 7.047 -0.118 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.580 5.474 1.376 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.209 7.048 1.916 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.463 6.832 1.648 1.00 0.00 H new ATOM 136 N GLN A 24 4.869 10.325 -1.284 1.00 0.00 N ATOM 137 CA GLN A 24 4.456 11.500 -2.026 1.00 0.00 C ATOM 138 C GLN A 24 2.944 11.495 -2.256 1.00 0.00 C ATOM 139 O GLN A 24 2.331 10.432 -2.353 1.00 0.00 O ATOM 140 CB GLN A 24 5.242 11.569 -3.340 1.00 0.00 C ATOM 141 CG GLN A 24 4.741 10.674 -4.457 1.00 0.00 C ATOM 142 CD GLN A 24 5.019 11.248 -5.833 1.00 0.00 C ATOM 143 OE1 GLN A 24 6.068 11.848 -6.067 1.00 0.00 O ATOM 144 NE2 GLN A 24 4.077 11.066 -6.751 1.00 0.00 N ATOM 0 H GLN A 24 4.367 9.471 -1.527 1.00 0.00 H new ATOM 0 HA GLN A 24 4.679 12.397 -1.448 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.232 12.600 -3.694 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.281 11.313 -3.134 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.214 9.695 -4.373 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.668 10.521 -4.341 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.223 10.562 -6.512 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.208 11.430 -7.695 1.00 0.00 H new ATOM 153 N ASP A 25 2.348 12.679 -2.345 1.00 0.00 N ATOM 154 CA ASP A 25 0.906 12.777 -2.565 1.00 0.00 C ATOM 155 C ASP A 25 0.558 12.273 -3.956 1.00 0.00 C ATOM 156 O ASP A 25 1.331 12.422 -4.904 1.00 0.00 O ATOM 157 CB ASP A 25 0.345 14.208 -2.401 1.00 0.00 C ATOM 158 CG ASP A 25 1.322 15.221 -1.823 1.00 0.00 C ATOM 159 OD1 ASP A 25 2.081 14.856 -0.901 1.00 0.00 O ATOM 160 OD2 ASP A 25 1.325 16.378 -2.294 1.00 0.00 O ATOM 0 H ASP A 25 2.831 13.574 -2.270 1.00 0.00 H new ATOM 0 HA ASP A 25 0.444 12.160 -1.794 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.010 14.564 -3.375 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.534 14.166 -1.758 1.00 0.00 H new ATOM 165 N PHE A 26 -0.612 11.680 -4.059 1.00 0.00 N ATOM 166 CA PHE A 26 -1.099 11.142 -5.319 1.00 0.00 C ATOM 167 C PHE A 26 -2.593 11.305 -5.440 1.00 0.00 C ATOM 168 O PHE A 26 -3.301 11.380 -4.449 1.00 0.00 O ATOM 169 CB PHE A 26 -0.756 9.669 -5.469 1.00 0.00 C ATOM 170 CG PHE A 26 -1.054 9.135 -6.842 1.00 0.00 C ATOM 171 CD1 PHE A 26 -0.196 9.383 -7.898 1.00 0.00 C ATOM 172 CD2 PHE A 26 -2.197 8.381 -7.074 1.00 0.00 C ATOM 173 CE1 PHE A 26 -0.467 8.893 -9.162 1.00 0.00 C ATOM 174 CE2 PHE A 26 -2.473 7.889 -8.334 1.00 0.00 C ATOM 175 CZ PHE A 26 -1.607 8.145 -9.379 1.00 0.00 C ATOM 0 H PHE A 26 -1.254 11.556 -3.276 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.604 11.707 -6.109 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.302 9.524 -5.250 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.316 9.094 -4.732 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.697 9.967 -7.733 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.877 8.177 -6.260 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.211 9.095 -9.978 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.365 7.304 -8.502 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.821 7.760 -10.365 1.00 0.00 H new ATOM 185 N SER A 27 -3.065 11.349 -6.665 1.00 0.00 N ATOM 186 CA SER A 27 -4.463 11.471 -6.934 1.00 0.00 C ATOM 187 C SER A 27 -4.893 10.345 -7.865 1.00 0.00 C ATOM 188 O SER A 27 -4.172 9.991 -8.797 1.00 0.00 O ATOM 189 CB SER A 27 -4.731 12.815 -7.575 1.00 0.00 C ATOM 190 OG SER A 27 -3.607 13.266 -8.312 1.00 0.00 O ATOM 0 H SER A 27 -2.481 11.300 -7.500 1.00 0.00 H new ATOM 0 HA SER A 27 -5.031 11.401 -6.007 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.595 12.740 -8.235 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.980 13.545 -6.805 1.00 0.00 H new ATOM 0 HG SER A 27 -3.809 14.135 -8.717 1.00 0.00 H new ATOM 196 N ALA A 28 -6.050 9.771 -7.585 1.00 0.00 N ATOM 197 CA ALA A 28 -6.585 8.666 -8.357 1.00 0.00 C ATOM 198 C ALA A 28 -6.569 8.906 -9.862 1.00 0.00 C ATOM 199 O ALA A 28 -6.065 9.917 -10.354 1.00 0.00 O ATOM 200 CB ALA A 28 -8.002 8.377 -7.908 1.00 0.00 C ATOM 0 H ALA A 28 -6.647 10.061 -6.811 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.933 7.812 -8.171 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.405 7.547 -8.488 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.002 8.115 -6.850 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.620 9.261 -8.063 1.00 0.00 H new ATOM 206 N ALA A 29 -7.145 7.948 -10.578 1.00 0.00 N ATOM 207 CA ALA A 29 -7.234 7.993 -12.030 1.00 0.00 C ATOM 208 C ALA A 29 -7.902 6.727 -12.552 1.00 0.00 C ATOM 209 O ALA A 29 -8.642 6.763 -13.535 1.00 0.00 O ATOM 210 CB ALA A 29 -5.853 8.159 -12.652 1.00 0.00 C ATOM 0 H ALA A 29 -7.565 7.115 -10.165 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.839 8.854 -12.312 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.944 8.190 -13.738 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.404 9.087 -12.299 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.221 7.318 -12.365 1.00 0.00 H new ATOM 216 N HIS A 30 -7.635 5.607 -11.882 1.00 0.00 N ATOM 217 CA HIS A 30 -8.211 4.327 -12.275 1.00 0.00 C ATOM 218 C HIS A 30 -9.372 3.934 -11.360 1.00 0.00 C ATOM 219 O HIS A 30 -9.700 4.625 -10.393 1.00 0.00 O ATOM 220 CB HIS A 30 -7.159 3.208 -12.288 1.00 0.00 C ATOM 221 CG HIS A 30 -5.780 3.662 -12.669 1.00 0.00 C ATOM 222 ND1 HIS A 30 -4.632 3.068 -12.190 1.00 0.00 N ATOM 223 CD2 HIS A 30 -5.370 4.660 -13.488 1.00 0.00 C ATOM 224 CE1 HIS A 30 -3.576 3.679 -12.697 1.00 0.00 C ATOM 225 NE2 HIS A 30 -3.996 4.648 -13.488 1.00 0.00 N ATOM 0 H HIS A 30 -7.024 5.562 -11.066 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.590 4.454 -13.289 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.118 2.752 -11.299 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.479 2.432 -12.984 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.005 5.339 -14.038 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.545 3.428 -12.498 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.398 5.285 -14.014 1.00 0.00 H new ATOM 234 N SER A 31 -9.987 2.811 -11.692 1.00 0.00 N ATOM 235 CA SER A 31 -11.132 2.287 -10.948 1.00 0.00 C ATOM 236 C SER A 31 -10.852 2.180 -9.456 1.00 0.00 C ATOM 237 O SER A 31 -11.556 2.773 -8.639 1.00 0.00 O ATOM 238 CB SER A 31 -11.531 0.916 -11.497 1.00 0.00 C ATOM 239 OG SER A 31 -12.026 1.020 -12.821 1.00 0.00 O ATOM 0 H SER A 31 -9.710 2.233 -12.485 1.00 0.00 H new ATOM 0 HA SER A 31 -11.952 2.993 -11.079 1.00 0.00 H new ATOM 0 HB2 SER A 31 -10.669 0.249 -11.479 1.00 0.00 H new ATOM 0 HB3 SER A 31 -12.292 0.471 -10.855 1.00 0.00 H new ATOM 0 HG SER A 31 -12.272 0.130 -13.149 1.00 0.00 H new ATOM 245 N SER A 32 -9.833 1.410 -9.104 1.00 0.00 N ATOM 246 CA SER A 32 -9.480 1.215 -7.707 1.00 0.00 C ATOM 247 C SER A 32 -8.413 2.207 -7.250 1.00 0.00 C ATOM 248 O SER A 32 -7.555 1.862 -6.443 1.00 0.00 O ATOM 249 CB SER A 32 -8.987 -0.217 -7.488 1.00 0.00 C ATOM 250 OG SER A 32 -10.054 -1.144 -7.585 1.00 0.00 O ATOM 0 H SER A 32 -9.238 0.911 -9.765 1.00 0.00 H new ATOM 0 HA SER A 32 -10.375 1.390 -7.111 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.223 -0.459 -8.227 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.519 -0.298 -6.507 1.00 0.00 H new ATOM 0 HG SER A 32 -9.713 -2.052 -7.443 1.00 0.00 H new ATOM 256 N GLU A 33 -8.465 3.435 -7.768 1.00 0.00 N ATOM 257 CA GLU A 33 -7.501 4.454 -7.404 1.00 0.00 C ATOM 258 C GLU A 33 -8.100 5.472 -6.450 1.00 0.00 C ATOM 259 O GLU A 33 -9.312 5.680 -6.420 1.00 0.00 O ATOM 260 CB GLU A 33 -7.022 5.169 -8.655 1.00 0.00 C ATOM 261 CG GLU A 33 -5.828 4.514 -9.291 1.00 0.00 C ATOM 262 CD GLU A 33 -4.686 5.477 -9.554 1.00 0.00 C ATOM 263 OE1 GLU A 33 -4.961 6.637 -9.927 1.00 0.00 O ATOM 264 OE2 GLU A 33 -3.516 5.071 -9.388 1.00 0.00 O ATOM 0 H GLU A 33 -9.168 3.740 -8.441 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.667 3.963 -6.903 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.836 5.206 -9.379 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.772 6.200 -8.403 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.475 3.711 -8.644 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.132 4.056 -10.232 1.00 0.00 H new ATOM 271 N LEU A 34 -7.232 6.127 -5.696 1.00 0.00 N ATOM 272 CA LEU A 34 -7.655 7.150 -4.767 1.00 0.00 C ATOM 273 C LEU A 34 -6.544 8.155 -4.510 1.00 0.00 C ATOM 274 O LEU A 34 -5.377 7.909 -4.817 1.00 0.00 O ATOM 275 CB LEU A 34 -8.143 6.548 -3.457 1.00 0.00 C ATOM 276 CG LEU A 34 -7.536 5.209 -3.036 1.00 0.00 C ATOM 277 CD1 LEU A 34 -6.238 5.414 -2.279 1.00 0.00 C ATOM 278 CD2 LEU A 34 -8.532 4.481 -2.158 1.00 0.00 C ATOM 0 H LEU A 34 -6.225 5.963 -5.713 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.491 7.676 -5.227 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.954 7.270 -2.662 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.224 6.423 -3.524 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.316 4.621 -3.927 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.828 4.446 -1.991 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.524 5.936 -2.916 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.428 6.008 -1.385 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.113 3.523 -1.849 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.748 5.084 -1.276 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.453 4.311 -2.716 1.00 0.00 H new ATOM 290 N SER A 35 -6.928 9.292 -3.953 1.00 0.00 N ATOM 291 CA SER A 35 -6.000 10.350 -3.653 1.00 0.00 C ATOM 292 C SER A 35 -5.376 10.152 -2.288 1.00 0.00 C ATOM 293 O SER A 35 -6.058 9.907 -1.294 1.00 0.00 O ATOM 294 CB SER A 35 -6.701 11.705 -3.719 1.00 0.00 C ATOM 295 OG SER A 35 -8.071 11.590 -3.378 1.00 0.00 O ATOM 0 H SER A 35 -7.894 9.500 -3.699 1.00 0.00 H new ATOM 0 HA SER A 35 -5.206 10.326 -4.399 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.212 12.404 -3.040 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.607 12.118 -4.724 1.00 0.00 H new ATOM 0 HG SER A 35 -8.495 12.472 -3.427 1.00 0.00 H new ATOM 301 N ILE A 36 -4.068 10.269 -2.266 1.00 0.00 N ATOM 302 CA ILE A 36 -3.295 10.118 -1.050 1.00 0.00 C ATOM 303 C ILE A 36 -2.345 11.291 -0.874 1.00 0.00 C ATOM 304 O ILE A 36 -2.114 12.069 -1.800 1.00 0.00 O ATOM 305 CB ILE A 36 -2.478 8.811 -1.049 1.00 0.00 C ATOM 306 CG1 ILE A 36 -1.648 8.705 -2.330 1.00 0.00 C ATOM 307 CG2 ILE A 36 -3.403 7.610 -0.903 1.00 0.00 C ATOM 308 CD1 ILE A 36 -0.184 9.034 -2.143 1.00 0.00 C ATOM 0 H ILE A 36 -3.506 10.472 -3.093 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.005 10.086 -0.224 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.796 8.822 -0.199 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.735 7.693 -2.724 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.068 9.376 -3.079 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.813 6.694 -0.904 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -3.953 7.686 0.035 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.106 7.589 -1.735 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.336 8.936 -3.096 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -0.084 10.057 -1.779 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.254 8.347 -1.419 1.00 0.00 H new ATOM 320 N GLN A 37 -1.808 11.408 0.323 1.00 0.00 N ATOM 321 CA GLN A 37 -0.891 12.467 0.662 1.00 0.00 C ATOM 322 C GLN A 37 0.358 11.917 1.336 1.00 0.00 C ATOM 323 O GLN A 37 0.322 10.881 1.994 1.00 0.00 O ATOM 324 CB GLN A 37 -1.587 13.462 1.578 1.00 0.00 C ATOM 325 CG GLN A 37 -2.243 14.616 0.837 1.00 0.00 C ATOM 326 CD GLN A 37 -3.695 14.818 1.228 1.00 0.00 C ATOM 327 OE1 GLN A 37 -4.132 14.378 2.290 1.00 0.00 O ATOM 328 NE2 GLN A 37 -4.452 15.489 0.366 1.00 0.00 N ATOM 0 H GLN A 37 -2.000 10.764 1.091 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.581 12.968 -0.255 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.345 12.938 2.161 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.860 13.862 2.285 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.687 15.532 1.036 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.183 14.434 -0.236 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -4.049 15.837 -0.504 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.436 15.656 0.574 1.00 0.00 H new ATOM 337 N VAL A 38 1.460 12.625 1.164 1.00 0.00 N ATOM 338 CA VAL A 38 2.734 12.226 1.747 1.00 0.00 C ATOM 339 C VAL A 38 2.687 12.259 3.278 1.00 0.00 C ATOM 340 O VAL A 38 2.491 13.319 3.875 1.00 0.00 O ATOM 341 CB VAL A 38 3.863 13.163 1.260 1.00 0.00 C ATOM 342 CG1 VAL A 38 3.523 14.614 1.563 1.00 0.00 C ATOM 343 CG2 VAL A 38 5.206 12.787 1.879 1.00 0.00 C ATOM 0 H VAL A 38 1.500 13.487 0.621 1.00 0.00 H new ATOM 0 HA VAL A 38 2.932 11.204 1.425 1.00 0.00 H new ATOM 0 HB VAL A 38 3.950 13.044 0.180 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.330 15.258 1.213 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.597 14.884 1.056 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.398 14.742 2.638 1.00 0.00 H new ATOM 0 HG21 VAL A 38 5.977 13.466 1.515 1.00 0.00 H new ATOM 0 HG22 VAL A 38 5.140 12.861 2.964 1.00 0.00 H new ATOM 0 HG23 VAL A 38 5.462 11.765 1.600 1.00 0.00 H new ATOM 353 N GLY A 39 2.905 11.106 3.908 1.00 0.00 N ATOM 354 CA GLY A 39 2.922 11.052 5.361 1.00 0.00 C ATOM 355 C GLY A 39 1.823 10.212 5.975 1.00 0.00 C ATOM 356 O GLY A 39 1.963 9.732 7.100 1.00 0.00 O ATOM 0 H GLY A 39 3.069 10.214 3.442 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.886 10.659 5.685 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.845 12.067 5.750 1.00 0.00 H new ATOM 360 N GLN A 40 0.724 10.045 5.262 1.00 0.00 N ATOM 361 CA GLN A 40 -0.391 9.276 5.773 1.00 0.00 C ATOM 362 C GLN A 40 -0.092 7.783 5.802 1.00 0.00 C ATOM 363 O GLN A 40 0.940 7.329 5.307 1.00 0.00 O ATOM 364 CB GLN A 40 -1.636 9.561 4.953 1.00 0.00 C ATOM 365 CG GLN A 40 -1.620 8.916 3.594 1.00 0.00 C ATOM 366 CD GLN A 40 -2.855 9.233 2.773 1.00 0.00 C ATOM 367 OE1 GLN A 40 -3.382 10.344 2.828 1.00 0.00 O ATOM 368 NE2 GLN A 40 -3.322 8.255 2.006 1.00 0.00 N ATOM 0 H GLN A 40 0.582 10.432 4.329 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.564 9.584 6.804 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.511 9.212 5.502 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.744 10.639 4.834 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.735 9.247 3.051 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.536 7.836 3.712 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.853 7.350 1.992 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.150 8.409 1.431 1.00 0.00 H new ATOM 377 N THR A 41 -1.021 7.026 6.373 1.00 0.00 N ATOM 378 CA THR A 41 -0.884 5.578 6.457 1.00 0.00 C ATOM 379 C THR A 41 -2.040 4.877 5.763 1.00 0.00 C ATOM 380 O THR A 41 -3.210 5.115 6.064 1.00 0.00 O ATOM 381 CB THR A 41 -0.796 5.095 7.913 1.00 0.00 C ATOM 382 OG1 THR A 41 0.408 5.537 8.515 1.00 0.00 O ATOM 383 CG2 THR A 41 -0.853 3.573 8.055 1.00 0.00 C ATOM 0 H THR A 41 -1.879 7.392 6.785 1.00 0.00 H new ATOM 0 HA THR A 41 0.047 5.323 5.951 1.00 0.00 H new ATOM 0 HB THR A 41 -1.668 5.521 8.409 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.445 5.221 9.442 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.786 3.303 9.109 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.793 3.204 7.645 1.00 0.00 H new ATOM 0 HG23 THR A 41 -0.021 3.125 7.512 1.00 0.00 H new ATOM 391 N VAL A 42 -1.686 3.976 4.874 1.00 0.00 N ATOM 392 CA VAL A 42 -2.654 3.176 4.161 1.00 0.00 C ATOM 393 C VAL A 42 -2.024 1.829 3.850 1.00 0.00 C ATOM 394 O VAL A 42 -0.895 1.757 3.375 1.00 0.00 O ATOM 395 CB VAL A 42 -3.147 3.882 2.888 1.00 0.00 C ATOM 396 CG1 VAL A 42 -4.304 3.132 2.279 1.00 0.00 C ATOM 397 CG2 VAL A 42 -3.563 5.306 3.193 1.00 0.00 C ATOM 0 H VAL A 42 -0.717 3.778 4.625 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.537 3.030 4.784 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.324 3.901 2.174 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.639 3.648 1.379 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.987 2.121 2.022 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -5.124 3.084 2.996 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.909 5.788 2.278 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.369 5.300 3.927 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.711 5.856 3.593 1.00 0.00 H new ATOM 407 N GLU A 43 -2.723 0.765 4.204 1.00 0.00 N ATOM 408 CA GLU A 43 -2.187 -0.580 4.043 1.00 0.00 C ATOM 409 C GLU A 43 -2.302 -1.125 2.626 1.00 0.00 C ATOM 410 O GLU A 43 -3.390 -1.252 2.078 1.00 0.00 O ATOM 411 CB GLU A 43 -2.877 -1.532 5.014 1.00 0.00 C ATOM 412 CG GLU A 43 -4.364 -1.682 4.750 1.00 0.00 C ATOM 413 CD GLU A 43 -5.058 -2.544 5.787 1.00 0.00 C ATOM 414 OE1 GLU A 43 -4.363 -3.318 6.476 1.00 0.00 O ATOM 415 OE2 GLU A 43 -6.298 -2.443 5.908 1.00 0.00 O ATOM 0 H GLU A 43 -3.661 0.803 4.604 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.121 -0.510 4.261 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.403 -2.511 4.951 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.730 -1.172 6.032 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.827 -0.696 4.734 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.511 -2.119 3.762 1.00 0.00 H new ATOM 422 N LEU A 44 -1.154 -1.462 2.049 1.00 0.00 N ATOM 423 CA LEU A 44 -1.088 -2.000 0.708 1.00 0.00 C ATOM 424 C LEU A 44 -1.837 -3.308 0.556 1.00 0.00 C ATOM 425 O LEU A 44 -1.920 -4.125 1.485 1.00 0.00 O ATOM 426 CB LEU A 44 0.349 -2.192 0.254 1.00 0.00 C ATOM 427 CG LEU A 44 1.261 -2.958 1.215 1.00 0.00 C ATOM 428 CD1 LEU A 44 1.076 -4.456 1.036 1.00 0.00 C ATOM 429 CD2 LEU A 44 2.713 -2.568 0.984 1.00 0.00 C ATOM 0 H LEU A 44 -0.246 -1.367 2.504 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.575 -1.259 0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.340 -2.716 -0.702 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.787 -1.210 0.075 1.00 0.00 H new ATOM 0 HG LEU A 44 0.991 -2.697 2.238 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.731 -4.988 1.726 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.039 -4.722 1.242 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.325 -4.734 0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.352 -3.120 1.674 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.995 -2.806 -0.042 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.834 -1.498 1.154 1.00 0.00 H new ATOM 441 N LEU A 45 -2.361 -3.479 -0.654 1.00 0.00 N ATOM 442 CA LEU A 45 -3.114 -4.669 -1.029 1.00 0.00 C ATOM 443 C LEU A 45 -2.168 -5.826 -1.349 1.00 0.00 C ATOM 444 O LEU A 45 -2.299 -6.915 -0.797 1.00 0.00 O ATOM 445 CB LEU A 45 -4.012 -4.379 -2.243 1.00 0.00 C ATOM 446 CG LEU A 45 -4.660 -2.986 -2.285 1.00 0.00 C ATOM 447 CD1 LEU A 45 -5.089 -2.632 -3.702 1.00 0.00 C ATOM 448 CD2 LEU A 45 -5.853 -2.914 -1.356 1.00 0.00 C ATOM 0 H LEU A 45 -2.274 -2.793 -1.404 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.742 -4.952 -0.184 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.419 -4.509 -3.148 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.804 -5.127 -2.271 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.914 -2.265 -1.951 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.545 -1.642 -3.707 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.218 -2.634 -4.357 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.812 -3.366 -4.057 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.293 -1.918 -1.405 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.595 -3.653 -1.658 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.532 -3.119 -0.335 1.00 0.00 H new ATOM 460 N GLU A 46 -1.212 -5.581 -2.243 1.00 0.00 N ATOM 461 CA GLU A 46 -0.248 -6.586 -2.628 1.00 0.00 C ATOM 462 C GLU A 46 1.140 -5.958 -2.728 1.00 0.00 C ATOM 463 O GLU A 46 1.334 -4.793 -2.380 1.00 0.00 O ATOM 464 CB GLU A 46 -0.639 -7.252 -3.960 1.00 0.00 C ATOM 465 CG GLU A 46 -1.426 -6.364 -4.913 1.00 0.00 C ATOM 466 CD GLU A 46 -1.854 -7.095 -6.170 1.00 0.00 C ATOM 467 OE1 GLU A 46 -2.869 -7.820 -6.118 1.00 0.00 O ATOM 468 OE2 GLU A 46 -1.174 -6.943 -7.206 1.00 0.00 O ATOM 0 H GLU A 46 -1.092 -4.684 -2.713 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.234 -7.363 -1.863 1.00 0.00 H new ATOM 0 HB2 GLU A 46 0.269 -7.585 -4.463 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.230 -8.142 -3.745 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.309 -5.981 -4.401 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -0.817 -5.502 -5.187 1.00 0.00 H new ATOM 577 N GLY A 53 8.569 -2.065 -8.419 1.00 0.00 N ATOM 578 CA GLY A 53 8.634 -0.638 -8.180 1.00 0.00 C ATOM 579 C GLY A 53 7.291 -0.014 -7.875 1.00 0.00 C ATOM 580 O GLY A 53 7.201 1.194 -7.695 1.00 0.00 O ATOM 0 HA2 GLY A 53 9.311 -0.448 -7.347 1.00 0.00 H new ATOM 0 HA3 GLY A 53 9.061 -0.150 -9.056 1.00 0.00 H new ATOM 584 N TRP A 54 6.247 -0.830 -7.854 1.00 0.00 N ATOM 585 CA TRP A 54 4.898 -0.372 -7.602 1.00 0.00 C ATOM 586 C TRP A 54 4.369 -0.793 -6.221 1.00 0.00 C ATOM 587 O TRP A 54 4.892 -1.714 -5.595 1.00 0.00 O ATOM 588 CB TRP A 54 3.982 -0.899 -8.708 1.00 0.00 C ATOM 589 CG TRP A 54 3.331 -2.224 -8.417 1.00 0.00 C ATOM 590 CD1 TRP A 54 3.883 -3.298 -7.782 1.00 0.00 C ATOM 591 CD2 TRP A 54 1.994 -2.586 -8.730 1.00 0.00 C ATOM 592 NE1 TRP A 54 2.957 -4.317 -7.694 1.00 0.00 N ATOM 593 CE2 TRP A 54 1.789 -3.899 -8.276 1.00 0.00 C ATOM 594 CE3 TRP A 54 0.956 -1.916 -9.361 1.00 0.00 C ATOM 595 CZ2 TRP A 54 0.573 -4.558 -8.437 1.00 0.00 C ATOM 596 CZ3 TRP A 54 -0.254 -2.565 -9.522 1.00 0.00 C ATOM 597 CH2 TRP A 54 -0.436 -3.877 -9.063 1.00 0.00 C ATOM 0 H TRP A 54 6.318 -1.835 -8.013 1.00 0.00 H new ATOM 0 HA TRP A 54 4.910 0.718 -7.603 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.202 -0.161 -8.895 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.562 -0.990 -9.627 1.00 0.00 H new ATOM 0 HD1 TRP A 54 4.894 -3.344 -7.405 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.115 -5.230 -7.267 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.091 -0.906 -9.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.431 -5.568 -8.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.071 -2.054 -10.009 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.391 -4.360 -9.206 1.00 0.00 H new ATOM 608 N CYS A 55 3.293 -0.131 -5.785 1.00 0.00 N ATOM 609 CA CYS A 55 2.651 -0.461 -4.510 1.00 0.00 C ATOM 610 C CYS A 55 1.204 0.010 -4.472 1.00 0.00 C ATOM 611 O CYS A 55 0.794 0.912 -5.194 1.00 0.00 O ATOM 612 CB CYS A 55 3.407 0.097 -3.311 1.00 0.00 C ATOM 613 SG CYS A 55 3.541 -1.056 -1.925 1.00 0.00 S ATOM 0 H CYS A 55 2.850 0.634 -6.294 1.00 0.00 H new ATOM 0 HA CYS A 55 2.670 -1.549 -4.440 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.409 0.386 -3.628 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.907 1.004 -2.969 1.00 0.00 H new ATOM 0 HG CYS A 55 2.351 -1.376 -1.510 1.00 0.00 H new ATOM 619 N LEU A 56 0.432 -0.645 -3.640 1.00 0.00 N ATOM 620 CA LEU A 56 -0.980 -0.354 -3.491 1.00 0.00 C ATOM 621 C LEU A 56 -1.291 0.207 -2.116 1.00 0.00 C ATOM 622 O LEU A 56 -0.490 0.065 -1.197 1.00 0.00 O ATOM 623 CB LEU A 56 -1.757 -1.636 -3.702 1.00 0.00 C ATOM 624 CG LEU A 56 -1.971 -2.055 -5.158 1.00 0.00 C ATOM 625 CD1 LEU A 56 -0.733 -1.784 -6.013 1.00 0.00 C ATOM 626 CD2 LEU A 56 -2.330 -3.527 -5.216 1.00 0.00 C ATOM 0 H LEU A 56 0.764 -1.401 -3.041 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.264 0.398 -4.227 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.237 -2.442 -3.185 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.733 -1.529 -3.228 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.788 -1.459 -5.564 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -0.925 -2.095 -7.040 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.503 -0.719 -5.993 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.113 -2.345 -5.616 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.482 -3.824 -6.254 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.521 -4.116 -4.785 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.246 -3.701 -4.651 1.00 0.00 H new ATOM 638 N VAL A 57 -2.450 0.853 -1.968 1.00 0.00 N ATOM 639 CA VAL A 57 -2.823 1.404 -0.671 1.00 0.00 C ATOM 640 C VAL A 57 -4.311 1.190 -0.372 1.00 0.00 C ATOM 641 O VAL A 57 -5.171 1.664 -1.094 1.00 0.00 O ATOM 642 CB VAL A 57 -2.488 2.910 -0.585 1.00 0.00 C ATOM 643 CG1 VAL A 57 -1.044 3.103 -0.161 1.00 0.00 C ATOM 644 CG2 VAL A 57 -2.761 3.618 -1.907 1.00 0.00 C ATOM 0 H VAL A 57 -3.130 1.003 -2.713 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.239 0.868 0.078 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.138 3.358 0.167 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.821 4.168 -0.104 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.888 2.647 0.817 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.385 2.633 -0.890 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.515 4.675 -1.811 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.149 3.173 -2.691 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.815 3.513 -2.165 1.00 0.00 H new ATOM 816 N GLY A 68 -6.144 1.888 -3.371 1.00 0.00 N ATOM 817 CA GLY A 68 -5.466 2.682 -4.385 1.00 0.00 C ATOM 818 C GLY A 68 -4.273 2.012 -5.024 1.00 0.00 C ATOM 819 O GLY A 68 -3.908 0.890 -4.675 1.00 0.00 O ATOM 0 HA2 GLY A 68 -6.183 2.937 -5.166 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.140 3.619 -3.934 1.00 0.00 H new ATOM 823 N LEU A 69 -3.669 2.724 -5.974 1.00 0.00 N ATOM 824 CA LEU A 69 -2.510 2.227 -6.695 1.00 0.00 C ATOM 825 C LEU A 69 -1.540 3.343 -7.061 1.00 0.00 C ATOM 826 O LEU A 69 -1.932 4.381 -7.596 1.00 0.00 O ATOM 827 CB LEU A 69 -2.955 1.498 -7.956 1.00 0.00 C ATOM 828 CG LEU A 69 -3.164 0.006 -7.766 1.00 0.00 C ATOM 829 CD1 LEU A 69 -4.554 -0.280 -7.206 1.00 0.00 C ATOM 830 CD2 LEU A 69 -2.936 -0.730 -9.075 1.00 0.00 C ATOM 0 H LEU A 69 -3.971 3.655 -6.261 1.00 0.00 H new ATOM 0 HA LEU A 69 -1.986 1.537 -6.033 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.885 1.942 -8.311 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -2.209 1.654 -8.736 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.435 -0.357 -7.041 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.681 -1.355 -7.078 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.667 0.216 -6.242 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -5.309 0.095 -7.897 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.089 -1.798 -8.923 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -3.638 -0.365 -9.825 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -1.916 -0.555 -9.418 1.00 0.00 H new ATOM 842 N VAL A 70 -0.270 3.102 -6.780 1.00 0.00 N ATOM 843 CA VAL A 70 0.791 4.050 -7.081 1.00 0.00 C ATOM 844 C VAL A 70 2.116 3.312 -7.099 1.00 0.00 C ATOM 845 O VAL A 70 2.167 2.143 -6.730 1.00 0.00 O ATOM 846 CB VAL A 70 0.866 5.209 -6.056 1.00 0.00 C ATOM 847 CG1 VAL A 70 0.094 6.410 -6.567 1.00 0.00 C ATOM 848 CG2 VAL A 70 0.355 4.789 -4.680 1.00 0.00 C ATOM 0 H VAL A 70 0.055 2.243 -6.336 1.00 0.00 H new ATOM 0 HA VAL A 70 0.573 4.493 -8.053 1.00 0.00 H new ATOM 0 HB VAL A 70 1.915 5.481 -5.941 1.00 0.00 H new ATOM 0 HG11 VAL A 70 0.154 7.218 -5.838 1.00 0.00 H new ATOM 0 HG12 VAL A 70 0.522 6.742 -7.513 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -0.950 6.134 -6.718 1.00 0.00 H new ATOM 0 HG21 VAL A 70 0.426 5.632 -3.993 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -0.685 4.472 -4.759 1.00 0.00 H new ATOM 0 HG23 VAL A 70 0.959 3.963 -4.304 1.00 0.00 H new ATOM 858 N PRO A 71 3.219 3.950 -7.508 1.00 0.00 N ATOM 859 CA PRO A 71 4.487 3.286 -7.517 1.00 0.00 C ATOM 860 C PRO A 71 5.175 3.399 -6.168 1.00 0.00 C ATOM 861 O PRO A 71 4.933 4.334 -5.409 1.00 0.00 O ATOM 862 CB PRO A 71 5.268 3.989 -8.610 1.00 0.00 C ATOM 863 CG PRO A 71 4.646 5.351 -8.737 1.00 0.00 C ATOM 864 CD PRO A 71 3.337 5.335 -7.969 1.00 0.00 C ATOM 0 HA PRO A 71 4.399 2.216 -7.703 1.00 0.00 H new ATOM 0 HB2 PRO A 71 6.324 4.063 -8.352 1.00 0.00 H new ATOM 0 HB3 PRO A 71 5.207 3.441 -9.550 1.00 0.00 H new ATOM 0 HG2 PRO A 71 5.314 6.115 -8.338 1.00 0.00 H new ATOM 0 HG3 PRO A 71 4.471 5.595 -9.785 1.00 0.00 H new ATOM 0 HD2 PRO A 71 3.355 6.035 -7.133 1.00 0.00 H new ATOM 0 HD3 PRO A 71 2.497 5.618 -8.604 1.00 0.00 H new ATOM 872 N SER A 72 6.025 2.431 -5.878 1.00 0.00 N ATOM 873 CA SER A 72 6.764 2.377 -4.623 1.00 0.00 C ATOM 874 C SER A 72 7.417 3.718 -4.295 1.00 0.00 C ATOM 875 O SER A 72 7.646 4.038 -3.131 1.00 0.00 O ATOM 876 CB SER A 72 7.827 1.281 -4.683 1.00 0.00 C ATOM 877 OG SER A 72 8.430 1.083 -3.417 1.00 0.00 O ATOM 0 H SER A 72 6.226 1.654 -6.508 1.00 0.00 H new ATOM 0 HA SER A 72 6.052 2.148 -3.830 1.00 0.00 H new ATOM 0 HB2 SER A 72 7.374 0.350 -5.023 1.00 0.00 H new ATOM 0 HB3 SER A 72 8.590 1.550 -5.414 1.00 0.00 H new ATOM 0 HG SER A 72 9.105 0.376 -3.483 1.00 0.00 H new ATOM 883 N SER A 73 7.705 4.510 -5.327 1.00 0.00 N ATOM 884 CA SER A 73 8.314 5.819 -5.132 1.00 0.00 C ATOM 885 C SER A 73 7.424 6.695 -4.252 1.00 0.00 C ATOM 886 O SER A 73 7.914 7.529 -3.491 1.00 0.00 O ATOM 887 CB SER A 73 8.553 6.502 -6.479 1.00 0.00 C ATOM 888 OG SER A 73 9.683 7.355 -6.426 1.00 0.00 O ATOM 0 H SER A 73 7.526 4.267 -6.301 1.00 0.00 H new ATOM 0 HA SER A 73 9.273 5.681 -4.633 1.00 0.00 H new ATOM 0 HB2 SER A 73 8.699 5.747 -7.252 1.00 0.00 H new ATOM 0 HB3 SER A 73 7.671 7.078 -6.759 1.00 0.00 H new ATOM 0 HG SER A 73 9.815 7.778 -7.300 1.00 0.00 H new ATOM 894 N THR A 74 6.111 6.495 -4.361 1.00 0.00 N ATOM 895 CA THR A 74 5.147 7.253 -3.582 1.00 0.00 C ATOM 896 C THR A 74 4.644 6.451 -2.391 1.00 0.00 C ATOM 897 O THR A 74 3.875 6.959 -1.582 1.00 0.00 O ATOM 898 CB THR A 74 3.967 7.645 -4.463 1.00 0.00 C ATOM 899 OG1 THR A 74 2.957 6.654 -4.448 1.00 0.00 O ATOM 900 CG2 THR A 74 4.360 7.876 -5.896 1.00 0.00 C ATOM 0 H THR A 74 5.693 5.807 -4.988 1.00 0.00 H new ATOM 0 HA THR A 74 5.646 8.147 -3.208 1.00 0.00 H new ATOM 0 HB THR A 74 3.593 8.578 -4.040 1.00 0.00 H new ATOM 0 HG1 THR A 74 2.077 7.084 -4.422 1.00 0.00 H new ATOM 0 HG21 THR A 74 3.479 8.152 -6.475 1.00 0.00 H new ATOM 0 HG22 THR A 74 5.094 8.680 -5.947 1.00 0.00 H new ATOM 0 HG23 THR A 74 4.792 6.963 -6.306 1.00 0.00 H new ATOM 908 N LEU A 75 5.073 5.199 -2.293 1.00 0.00 N ATOM 909 CA LEU A 75 4.676 4.327 -1.225 1.00 0.00 C ATOM 910 C LEU A 75 5.906 3.867 -0.459 1.00 0.00 C ATOM 911 O LEU A 75 7.029 4.263 -0.763 1.00 0.00 O ATOM 912 CB LEU A 75 3.921 3.131 -1.804 1.00 0.00 C ATOM 913 CG LEU A 75 2.654 3.501 -2.593 1.00 0.00 C ATOM 914 CD1 LEU A 75 2.823 3.205 -4.083 1.00 0.00 C ATOM 915 CD2 LEU A 75 1.429 2.774 -2.044 1.00 0.00 C ATOM 0 H LEU A 75 5.710 4.769 -2.963 1.00 0.00 H new ATOM 0 HA LEU A 75 4.018 4.858 -0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.592 2.575 -2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.644 2.462 -0.989 1.00 0.00 H new ATOM 0 HG LEU A 75 2.498 4.573 -2.473 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.911 3.477 -4.614 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.658 3.784 -4.477 1.00 0.00 H new ATOM 0 HD13 LEU A 75 3.021 2.142 -4.223 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.549 3.056 -2.622 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.582 1.697 -2.117 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.280 3.049 -1.000 1.00 0.00 H new