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 Single : A 17 CYS SG : rot -16:sc= 0.0136 USER MOD Single : A 20 THR OG1 : rot -83:sc= -1.59 USER MOD Single : A 24 GLN : amide:sc= -0.531 K(o=-0.53,f=-1.6) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.304 X(o=-0.3,f=-0.19) 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= 0.0611 USER MOD Single : A 37 GLN : amide:sc= -0.0292 X(o=-0.029,f=-0.2) USER MOD Single : A 40 GLN :FLIP amide:sc= -1.55 F(o=-3.6!,f=-1.5) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.694 USER MOD Single : A 55 CYS SG : rot 180:sc= -2.16 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 161:sc= -1.16 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 17 -2.353 -8.138 3.911 1.00 0.00 N ATOM 27 CA CYS A 17 -2.429 -6.699 4.129 1.00 0.00 C ATOM 28 C CYS A 17 -1.295 -6.240 5.030 1.00 0.00 C ATOM 29 O CYS A 17 -1.106 -6.766 6.126 1.00 0.00 O ATOM 30 CB CYS A 17 -3.775 -6.292 4.737 1.00 0.00 C ATOM 31 SG CYS A 17 -4.479 -7.481 5.908 1.00 0.00 S ATOM 0 HA CYS A 17 -2.336 -6.214 3.157 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.653 -5.335 5.244 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.489 -6.135 3.928 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.875 -8.625 5.781 1.00 0.00 H new ATOM 37 N GLU A 18 -0.548 -5.252 4.565 1.00 0.00 N ATOM 38 CA GLU A 18 0.566 -4.715 5.332 1.00 0.00 C ATOM 39 C GLU A 18 0.453 -3.210 5.420 1.00 0.00 C ATOM 40 O GLU A 18 -0.055 -2.576 4.510 1.00 0.00 O ATOM 41 CB GLU A 18 1.903 -5.109 4.703 1.00 0.00 C ATOM 42 CG GLU A 18 3.114 -4.558 5.441 1.00 0.00 C ATOM 43 CD GLU A 18 3.381 -5.284 6.745 1.00 0.00 C ATOM 44 OE1 GLU A 18 2.408 -5.740 7.381 1.00 0.00 O ATOM 45 OE2 GLU A 18 4.564 -5.397 7.129 1.00 0.00 O ATOM 0 H GLU A 18 -0.692 -4.805 3.660 1.00 0.00 H new ATOM 0 HA GLU A 18 0.527 -5.136 6.337 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.972 -6.196 4.671 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.927 -4.757 3.672 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.992 -4.635 4.800 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.960 -3.498 5.644 1.00 0.00 H new ATOM 52 N LEU A 19 0.936 -2.643 6.510 1.00 0.00 N ATOM 53 CA LEU A 19 0.881 -1.194 6.686 1.00 0.00 C ATOM 54 C LEU A 19 1.960 -0.532 5.846 1.00 0.00 C ATOM 55 O LEU A 19 3.096 -1.002 5.783 1.00 0.00 O ATOM 56 CB LEU A 19 1.049 -0.785 8.146 1.00 0.00 C ATOM 57 CG LEU A 19 0.478 -1.760 9.177 1.00 0.00 C ATOM 58 CD1 LEU A 19 0.564 -1.163 10.573 1.00 0.00 C ATOM 59 CD2 LEU A 19 -0.964 -2.114 8.838 1.00 0.00 C ATOM 0 H LEU A 19 1.367 -3.152 7.282 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.105 -0.863 6.360 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.112 -0.653 8.347 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.575 0.186 8.289 1.00 0.00 H new ATOM 0 HG LEU A 19 1.071 -2.674 9.153 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.154 -1.868 11.296 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.606 -0.958 10.817 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.007 -0.235 10.608 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.353 -2.809 9.583 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.570 -1.208 8.835 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.003 -2.579 7.853 1.00 0.00 H new ATOM 71 N THR A 20 1.581 0.541 5.176 1.00 0.00 N ATOM 72 CA THR A 20 2.492 1.259 4.302 1.00 0.00 C ATOM 73 C THR A 20 2.301 2.774 4.417 1.00 0.00 C ATOM 74 O THR A 20 1.197 3.255 4.662 1.00 0.00 O ATOM 75 CB THR A 20 2.254 0.787 2.860 1.00 0.00 C ATOM 76 OG1 THR A 20 2.649 -0.565 2.711 1.00 0.00 O ATOM 77 CG2 THR A 20 2.987 1.588 1.810 1.00 0.00 C ATOM 0 H THR A 20 0.642 0.937 5.221 1.00 0.00 H new ATOM 0 HA THR A 20 3.519 1.046 4.599 1.00 0.00 H new ATOM 0 HB THR A 20 1.185 0.923 2.699 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.616 -0.608 2.555 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.762 1.186 0.822 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.669 2.629 1.859 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.060 1.528 1.990 1.00 0.00 H new ATOM 85 N VAL A 21 3.383 3.518 4.216 1.00 0.00 N ATOM 86 CA VAL A 21 3.338 4.972 4.269 1.00 0.00 C ATOM 87 C VAL A 21 3.669 5.554 2.901 1.00 0.00 C ATOM 88 O VAL A 21 4.656 5.168 2.276 1.00 0.00 O ATOM 89 CB VAL A 21 4.322 5.552 5.310 1.00 0.00 C ATOM 90 CG1 VAL A 21 3.684 5.587 6.689 1.00 0.00 C ATOM 91 CG2 VAL A 21 5.628 4.768 5.334 1.00 0.00 C ATOM 0 H VAL A 21 4.306 3.134 4.014 1.00 0.00 H new ATOM 0 HA VAL A 21 2.327 5.248 4.567 1.00 0.00 H new ATOM 0 HB VAL A 21 4.557 6.575 5.016 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.393 5.999 7.408 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.791 6.212 6.661 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.410 4.576 6.989 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.299 5.201 6.076 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.424 3.729 5.592 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.097 4.813 4.351 1.00 0.00 H new ATOM 101 N VAL A 22 2.841 6.483 2.434 1.00 0.00 N ATOM 102 CA VAL A 22 3.056 7.104 1.139 1.00 0.00 C ATOM 103 C VAL A 22 4.094 8.216 1.218 1.00 0.00 C ATOM 104 O VAL A 22 3.976 9.142 2.021 1.00 0.00 O ATOM 105 CB VAL A 22 1.758 7.664 0.515 1.00 0.00 C ATOM 106 CG1 VAL A 22 1.125 6.632 -0.387 1.00 0.00 C ATOM 107 CG2 VAL A 22 0.755 8.127 1.565 1.00 0.00 C ATOM 0 H VAL A 22 2.018 6.819 2.934 1.00 0.00 H new ATOM 0 HA VAL A 22 3.423 6.307 0.492 1.00 0.00 H new ATOM 0 HB VAL A 22 2.038 8.540 -0.070 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.211 7.039 -0.820 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.820 6.371 -1.185 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.886 5.740 0.192 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.138 8.511 1.071 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.483 7.287 2.204 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.201 8.915 2.172 1.00 0.00 H new ATOM 117 N LEU A 23 5.117 8.100 0.385 1.00 0.00 N ATOM 118 CA LEU A 23 6.197 9.070 0.353 1.00 0.00 C ATOM 119 C LEU A 23 5.802 10.365 -0.356 1.00 0.00 C ATOM 120 O LEU A 23 6.384 11.412 -0.083 1.00 0.00 O ATOM 121 CB LEU A 23 7.448 8.481 -0.314 1.00 0.00 C ATOM 122 CG LEU A 23 7.635 6.967 -0.164 1.00 0.00 C ATOM 123 CD1 LEU A 23 8.986 6.540 -0.717 1.00 0.00 C ATOM 124 CD2 LEU A 23 7.498 6.550 1.293 1.00 0.00 C ATOM 0 H LEU A 23 5.220 7.336 -0.283 1.00 0.00 H new ATOM 0 HA LEU A 23 6.419 9.312 1.392 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.417 8.720 -1.377 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.325 8.979 0.099 1.00 0.00 H new ATOM 0 HG LEU A 23 6.854 6.467 -0.737 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.102 5.462 -0.602 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.046 6.801 -1.774 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.780 7.050 -0.172 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.634 5.472 1.377 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.255 7.059 1.890 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.507 6.820 1.657 1.00 0.00 H new ATOM 136 N GLN A 24 4.832 10.309 -1.268 1.00 0.00 N ATOM 137 CA GLN A 24 4.411 11.508 -1.978 1.00 0.00 C ATOM 138 C GLN A 24 2.890 11.535 -2.131 1.00 0.00 C ATOM 139 O GLN A 24 2.247 10.485 -2.156 1.00 0.00 O ATOM 140 CB GLN A 24 5.142 11.601 -3.332 1.00 0.00 C ATOM 141 CG GLN A 24 4.440 10.976 -4.540 1.00 0.00 C ATOM 142 CD GLN A 24 4.175 11.979 -5.647 1.00 0.00 C ATOM 143 OE1 GLN A 24 3.627 13.055 -5.408 1.00 0.00 O ATOM 144 NE2 GLN A 24 4.563 11.629 -6.868 1.00 0.00 N ATOM 0 H GLN A 24 4.332 9.459 -1.527 1.00 0.00 H new ATOM 0 HA GLN A 24 4.685 12.389 -1.398 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.320 12.654 -3.550 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.118 11.128 -3.224 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.053 10.163 -4.931 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.495 10.537 -4.219 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.014 10.727 -7.021 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.410 12.262 -7.653 1.00 0.00 H new ATOM 153 N ASP A 25 2.316 12.729 -2.247 1.00 0.00 N ATOM 154 CA ASP A 25 0.871 12.842 -2.413 1.00 0.00 C ATOM 155 C ASP A 25 0.479 12.302 -3.777 1.00 0.00 C ATOM 156 O ASP A 25 1.223 12.429 -4.750 1.00 0.00 O ATOM 157 CB ASP A 25 0.331 14.280 -2.270 1.00 0.00 C ATOM 158 CG ASP A 25 1.346 15.303 -1.780 1.00 0.00 C ATOM 159 OD1 ASP A 25 2.361 15.512 -2.476 1.00 0.00 O ATOM 160 OD2 ASP A 25 1.121 15.893 -0.702 1.00 0.00 O ATOM 0 H ASP A 25 2.818 13.617 -2.230 1.00 0.00 H new ATOM 0 HA ASP A 25 0.425 12.260 -1.606 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -0.053 14.606 -3.237 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.513 14.268 -1.580 1.00 0.00 H new ATOM 165 N PHE A 26 -0.691 11.707 -3.838 1.00 0.00 N ATOM 166 CA PHE A 26 -1.199 11.148 -5.080 1.00 0.00 C ATOM 167 C PHE A 26 -2.695 11.306 -5.182 1.00 0.00 C ATOM 168 O PHE A 26 -3.390 11.376 -4.180 1.00 0.00 O ATOM 169 CB PHE A 26 -0.849 9.673 -5.211 1.00 0.00 C ATOM 170 CG PHE A 26 -1.110 9.124 -6.587 1.00 0.00 C ATOM 171 CD1 PHE A 26 -0.169 9.262 -7.592 1.00 0.00 C ATOM 172 CD2 PHE A 26 -2.300 8.469 -6.872 1.00 0.00 C ATOM 173 CE1 PHE A 26 -0.406 8.756 -8.857 1.00 0.00 C ATOM 174 CE2 PHE A 26 -2.542 7.963 -8.135 1.00 0.00 C ATOM 175 CZ PHE A 26 -1.593 8.106 -9.128 1.00 0.00 C ATOM 0 H PHE A 26 -1.315 11.595 -3.039 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.723 11.702 -5.889 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.203 9.532 -4.964 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.426 9.103 -4.483 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.761 9.771 -7.386 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.045 8.354 -6.098 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.337 8.869 -9.632 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.472 7.456 -8.345 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.779 7.710 -10.115 1.00 0.00 H new ATOM 185 N SER A 27 -3.184 11.348 -6.400 1.00 0.00 N ATOM 186 CA SER A 27 -4.584 11.465 -6.651 1.00 0.00 C ATOM 187 C SER A 27 -5.015 10.347 -7.589 1.00 0.00 C ATOM 188 O SER A 27 -4.309 10.019 -8.542 1.00 0.00 O ATOM 189 CB SER A 27 -4.868 12.813 -7.272 1.00 0.00 C ATOM 190 OG SER A 27 -3.757 13.283 -8.016 1.00 0.00 O ATOM 0 H SER A 27 -2.611 11.301 -7.242 1.00 0.00 H new ATOM 0 HA SER A 27 -5.142 11.382 -5.718 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.739 12.739 -7.923 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.114 13.531 -6.490 1.00 0.00 H new ATOM 0 HG SER A 27 -3.971 14.156 -8.407 1.00 0.00 H new ATOM 196 N ALA A 28 -6.153 9.749 -7.292 1.00 0.00 N ATOM 197 CA ALA A 28 -6.682 8.647 -8.069 1.00 0.00 C ATOM 198 C ALA A 28 -6.708 8.913 -9.569 1.00 0.00 C ATOM 199 O ALA A 28 -6.248 9.947 -10.052 1.00 0.00 O ATOM 200 CB ALA A 28 -8.076 8.310 -7.592 1.00 0.00 C ATOM 0 H ALA A 28 -6.739 10.016 -6.501 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.005 7.807 -7.913 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.471 7.481 -8.179 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.042 8.026 -6.540 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.722 9.180 -7.713 1.00 0.00 H new ATOM 206 N ALA A 29 -7.267 7.947 -10.291 1.00 0.00 N ATOM 207 CA ALA A 29 -7.387 8.016 -11.743 1.00 0.00 C ATOM 208 C ALA A 29 -7.924 6.700 -12.294 1.00 0.00 C ATOM 209 O ALA A 29 -8.631 6.681 -13.302 1.00 0.00 O ATOM 210 CB ALA A 29 -6.044 8.343 -12.389 1.00 0.00 C ATOM 0 H ALA A 29 -7.650 7.093 -9.885 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.088 8.815 -11.985 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.162 8.388 -13.472 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.689 9.306 -12.022 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.320 7.569 -12.135 1.00 0.00 H new ATOM 216 N HIS A 30 -7.583 5.596 -11.626 1.00 0.00 N ATOM 217 CA HIS A 30 -8.031 4.280 -12.058 1.00 0.00 C ATOM 218 C HIS A 30 -9.145 3.739 -11.161 1.00 0.00 C ATOM 219 O HIS A 30 -9.556 4.367 -10.181 1.00 0.00 O ATOM 220 CB HIS A 30 -6.862 3.294 -12.096 1.00 0.00 C ATOM 221 CG HIS A 30 -6.917 2.344 -13.252 1.00 0.00 C ATOM 222 ND1 HIS A 30 -6.741 0.983 -13.118 1.00 0.00 N ATOM 223 CD2 HIS A 30 -7.134 2.564 -14.571 1.00 0.00 C ATOM 224 CE1 HIS A 30 -6.843 0.408 -14.304 1.00 0.00 C ATOM 225 NE2 HIS A 30 -7.082 1.346 -15.201 1.00 0.00 N ATOM 0 H HIS A 30 -7.001 5.591 -10.788 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.434 4.391 -13.065 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.927 3.853 -12.140 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.849 2.723 -11.168 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -7.314 3.520 -15.040 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.747 -0.649 -14.505 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.208 1.191 -16.201 1.00 0.00 H new ATOM 234 N SER A 31 -9.629 2.559 -11.523 1.00 0.00 N ATOM 235 CA SER A 31 -10.713 1.888 -10.803 1.00 0.00 C ATOM 236 C SER A 31 -10.507 1.901 -9.293 1.00 0.00 C ATOM 237 O SER A 31 -11.250 2.557 -8.561 1.00 0.00 O ATOM 238 CB SER A 31 -10.850 0.445 -11.293 1.00 0.00 C ATOM 239 OG SER A 31 -12.213 0.064 -11.382 1.00 0.00 O ATOM 0 H SER A 31 -9.283 2.035 -12.326 1.00 0.00 H new ATOM 0 HA SER A 31 -11.628 2.442 -11.011 1.00 0.00 H new ATOM 0 HB2 SER A 31 -10.376 0.342 -12.269 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.325 -0.225 -10.612 1.00 0.00 H new ATOM 0 HG SER A 31 -12.274 -0.861 -11.699 1.00 0.00 H new ATOM 245 N SER A 32 -9.509 1.163 -8.831 1.00 0.00 N ATOM 246 CA SER A 32 -9.228 1.081 -7.407 1.00 0.00 C ATOM 247 C SER A 32 -8.204 2.129 -6.973 1.00 0.00 C ATOM 248 O SER A 32 -7.306 1.832 -6.188 1.00 0.00 O ATOM 249 CB SER A 32 -8.728 -0.321 -7.052 1.00 0.00 C ATOM 250 OG SER A 32 -9.261 -1.293 -7.936 1.00 0.00 O ATOM 0 H SER A 32 -8.882 0.614 -9.420 1.00 0.00 H new ATOM 0 HA SER A 32 -10.156 1.282 -6.872 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.639 -0.344 -7.096 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.011 -0.563 -6.028 1.00 0.00 H new ATOM 0 HG SER A 32 -8.925 -2.180 -7.689 1.00 0.00 H new ATOM 256 N GLU A 33 -8.335 3.354 -7.485 1.00 0.00 N ATOM 257 CA GLU A 33 -7.421 4.419 -7.137 1.00 0.00 C ATOM 258 C GLU A 33 -8.062 5.413 -6.182 1.00 0.00 C ATOM 259 O GLU A 33 -9.283 5.573 -6.154 1.00 0.00 O ATOM 260 CB GLU A 33 -6.979 5.141 -8.396 1.00 0.00 C ATOM 261 CG GLU A 33 -5.753 4.535 -9.020 1.00 0.00 C ATOM 262 CD GLU A 33 -4.708 5.564 -9.410 1.00 0.00 C ATOM 263 OE1 GLU A 33 -5.080 6.586 -10.023 1.00 0.00 O ATOM 264 OE2 GLU A 33 -3.517 5.345 -9.104 1.00 0.00 O ATOM 0 H GLU A 33 -9.068 3.623 -8.141 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.560 3.975 -6.637 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.793 5.128 -9.121 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.780 6.186 -8.158 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.311 3.825 -8.321 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.045 3.970 -9.905 1.00 0.00 H new ATOM 271 N LEU A 34 -7.223 6.094 -5.417 1.00 0.00 N ATOM 272 CA LEU A 34 -7.681 7.093 -4.476 1.00 0.00 C ATOM 273 C LEU A 34 -6.597 8.133 -4.230 1.00 0.00 C ATOM 274 O LEU A 34 -5.431 7.925 -4.564 1.00 0.00 O ATOM 275 CB LEU A 34 -8.112 6.457 -3.161 1.00 0.00 C ATOM 276 CG LEU A 34 -7.406 5.163 -2.760 1.00 0.00 C ATOM 277 CD1 LEU A 34 -6.122 5.461 -2.025 1.00 0.00 C ATOM 278 CD2 LEU A 34 -8.313 4.347 -1.873 1.00 0.00 C ATOM 0 H LEU A 34 -6.211 5.968 -5.434 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.549 7.588 -4.912 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.962 7.187 -2.365 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.182 6.258 -3.214 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.169 4.603 -3.664 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.635 4.526 -1.749 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.459 6.038 -2.670 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.343 6.035 -1.125 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.808 3.424 -1.587 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.557 4.919 -0.978 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.230 4.108 -2.412 1.00 0.00 H new ATOM 290 N SER A 35 -6.995 9.253 -3.648 1.00 0.00 N ATOM 291 CA SER A 35 -6.084 10.331 -3.358 1.00 0.00 C ATOM 292 C SER A 35 -5.451 10.155 -1.993 1.00 0.00 C ATOM 293 O SER A 35 -6.127 9.913 -0.993 1.00 0.00 O ATOM 294 CB SER A 35 -6.807 11.674 -3.435 1.00 0.00 C ATOM 295 OG SER A 35 -8.174 11.539 -3.088 1.00 0.00 O ATOM 0 H SER A 35 -7.959 9.433 -3.367 1.00 0.00 H new ATOM 0 HA SER A 35 -5.292 10.314 -4.106 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.327 12.387 -2.765 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.723 12.078 -4.444 1.00 0.00 H new ATOM 0 HG SER A 35 -8.613 12.413 -3.144 1.00 0.00 H new ATOM 301 N ILE A 36 -4.143 10.288 -1.978 1.00 0.00 N ATOM 302 CA ILE A 36 -3.360 10.160 -0.765 1.00 0.00 C ATOM 303 C ILE A 36 -2.409 11.338 -0.621 1.00 0.00 C ATOM 304 O ILE A 36 -2.251 12.144 -1.539 1.00 0.00 O ATOM 305 CB ILE A 36 -2.553 8.850 -0.751 1.00 0.00 C ATOM 306 CG1 ILE A 36 -1.677 8.767 -1.998 1.00 0.00 C ATOM 307 CG2 ILE A 36 -3.491 7.654 -0.671 1.00 0.00 C ATOM 308 CD1 ILE A 36 -0.293 9.343 -1.812 1.00 0.00 C ATOM 0 H ILE A 36 -3.588 10.489 -2.810 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.057 10.147 0.073 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.909 8.837 0.128 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.588 7.723 -2.299 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.172 9.293 -2.814 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.907 6.734 -0.662 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.084 7.717 0.242 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.155 7.654 -1.535 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.269 9.247 -2.741 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -0.370 10.396 -1.542 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.223 8.802 -1.019 1.00 0.00 H new ATOM 320 N GLN A 37 -1.788 11.433 0.539 1.00 0.00 N ATOM 321 CA GLN A 37 -0.860 12.499 0.838 1.00 0.00 C ATOM 322 C GLN A 37 0.458 11.943 1.363 1.00 0.00 C ATOM 323 O GLN A 37 0.527 10.809 1.816 1.00 0.00 O ATOM 324 CB GLN A 37 -1.484 13.430 1.870 1.00 0.00 C ATOM 325 CG GLN A 37 -2.252 14.593 1.261 1.00 0.00 C ATOM 326 CD GLN A 37 -3.745 14.515 1.523 1.00 0.00 C ATOM 327 OE1 GLN A 37 -4.176 14.294 2.655 1.00 0.00 O ATOM 328 NE2 GLN A 37 -4.540 14.696 0.475 1.00 0.00 N ATOM 0 H GLN A 37 -1.916 10.768 1.302 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.650 13.052 -0.078 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.158 12.854 2.505 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.697 13.823 2.514 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.865 15.529 1.665 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.077 14.614 0.185 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -4.138 14.877 -0.445 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.553 14.654 0.590 1.00 0.00 H new ATOM 337 N VAL A 38 1.502 12.750 1.296 1.00 0.00 N ATOM 338 CA VAL A 38 2.822 12.339 1.764 1.00 0.00 C ATOM 339 C VAL A 38 2.888 12.297 3.296 1.00 0.00 C ATOM 340 O VAL A 38 2.729 13.322 3.959 1.00 0.00 O ATOM 341 CB VAL A 38 3.910 13.307 1.232 1.00 0.00 C ATOM 342 CG1 VAL A 38 3.532 14.753 1.519 1.00 0.00 C ATOM 343 CG2 VAL A 38 5.287 12.982 1.810 1.00 0.00 C ATOM 0 H VAL A 38 1.465 13.698 0.921 1.00 0.00 H new ATOM 0 HA VAL A 38 3.004 11.335 1.381 1.00 0.00 H new ATOM 0 HB VAL A 38 3.968 13.173 0.152 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.309 15.415 1.137 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.586 14.985 1.031 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.430 14.896 2.595 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.022 13.682 1.414 1.00 0.00 H new ATOM 0 HG22 VAL A 38 5.255 13.066 2.896 1.00 0.00 H new ATOM 0 HG23 VAL A 38 5.567 11.966 1.533 1.00 0.00 H new ATOM 353 N GLY A 39 3.172 11.117 3.848 1.00 0.00 N ATOM 354 CA GLY A 39 3.308 10.993 5.292 1.00 0.00 C ATOM 355 C GLY A 39 2.248 10.148 5.964 1.00 0.00 C ATOM 356 O GLY A 39 2.465 9.656 7.073 1.00 0.00 O ATOM 0 H GLY A 39 3.309 10.251 3.326 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.286 10.566 5.514 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.288 11.991 5.731 1.00 0.00 H new ATOM 360 N GLN A 40 1.105 9.983 5.325 1.00 0.00 N ATOM 361 CA GLN A 40 0.035 9.203 5.904 1.00 0.00 C ATOM 362 C GLN A 40 0.355 7.718 5.884 1.00 0.00 C ATOM 363 O GLN A 40 1.301 7.283 5.228 1.00 0.00 O ATOM 364 CB GLN A 40 -1.262 9.474 5.174 1.00 0.00 C ATOM 365 CG GLN A 40 -1.258 8.975 3.759 1.00 0.00 C ATOM 366 CD GLN A 40 -2.576 9.202 3.045 1.00 0.00 C ATOM 367 OE1 GLN A 40 -3.016 8.205 2.286 1.00 0.00 O flip ATOM 368 NE2 GLN A 40 -3.192 10.260 3.176 1.00 0.00 N flip ATOM 0 H GLN A 40 0.897 10.378 4.408 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.074 9.504 6.946 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.082 9.003 5.716 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.454 10.547 5.174 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.462 9.474 3.206 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.029 7.909 3.756 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.816 10.999 3.770 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.079 10.397 2.691 1.00 0.00 H new ATOM 377 N THR A 41 -0.450 6.945 6.597 1.00 0.00 N ATOM 378 CA THR A 41 -0.257 5.501 6.649 1.00 0.00 C ATOM 379 C THR A 41 -1.474 4.748 6.149 1.00 0.00 C ATOM 380 O THR A 41 -2.535 4.762 6.773 1.00 0.00 O ATOM 381 CB THR A 41 0.079 5.007 8.069 1.00 0.00 C ATOM 382 OG1 THR A 41 1.398 5.377 8.430 1.00 0.00 O ATOM 383 CG2 THR A 41 -0.038 3.485 8.229 1.00 0.00 C ATOM 0 H THR A 41 -1.239 7.289 7.145 1.00 0.00 H new ATOM 0 HA THR A 41 0.589 5.297 5.993 1.00 0.00 H new ATOM 0 HB THR A 41 -0.657 5.480 8.719 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.592 5.056 9.335 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.212 3.206 9.253 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.059 3.173 8.007 1.00 0.00 H new ATOM 0 HG23 THR A 41 0.649 2.993 7.541 1.00 0.00 H new ATOM 391 N VAL A 42 -1.277 4.021 5.074 1.00 0.00 N ATOM 392 CA VAL A 42 -2.302 3.176 4.541 1.00 0.00 C ATOM 393 C VAL A 42 -1.666 1.830 4.226 1.00 0.00 C ATOM 394 O VAL A 42 -0.536 1.752 3.745 1.00 0.00 O ATOM 395 CB VAL A 42 -3.018 3.811 3.318 1.00 0.00 C ATOM 396 CG1 VAL A 42 -3.306 2.786 2.250 1.00 0.00 C ATOM 397 CG2 VAL A 42 -4.321 4.468 3.746 1.00 0.00 C ATOM 0 H VAL A 42 -0.402 4.003 4.551 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.096 3.041 5.275 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.346 4.563 2.905 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.807 3.267 1.410 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.370 2.343 1.909 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.949 2.006 2.658 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.809 4.908 2.876 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.977 3.720 4.191 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.112 5.248 4.478 1.00 0.00 H new ATOM 407 N GLU A 43 -2.387 0.782 4.540 1.00 0.00 N ATOM 408 CA GLU A 43 -1.893 -0.560 4.338 1.00 0.00 C ATOM 409 C GLU A 43 -1.987 -0.994 2.881 1.00 0.00 C ATOM 410 O GLU A 43 -3.025 -0.855 2.247 1.00 0.00 O ATOM 411 CB GLU A 43 -2.684 -1.532 5.208 1.00 0.00 C ATOM 412 CG GLU A 43 -4.158 -1.605 4.832 1.00 0.00 C ATOM 413 CD GLU A 43 -4.999 -2.287 5.892 1.00 0.00 C ATOM 414 OE1 GLU A 43 -5.190 -1.692 6.974 1.00 0.00 O ATOM 415 OE2 GLU A 43 -5.469 -3.417 5.641 1.00 0.00 O ATOM 0 H GLU A 43 -3.324 0.832 4.939 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.840 -0.568 4.619 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.244 -2.526 5.125 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.596 -1.231 6.252 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.537 -0.596 4.667 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.262 -2.143 3.890 1.00 0.00 H new ATOM 422 N LEU A 44 -0.892 -1.532 2.356 1.00 0.00 N ATOM 423 CA LEU A 44 -0.864 -1.992 0.992 1.00 0.00 C ATOM 424 C LEU A 44 -1.609 -3.298 0.833 1.00 0.00 C ATOM 425 O LEU A 44 -1.645 -4.141 1.746 1.00 0.00 O ATOM 426 CB LEU A 44 0.552 -2.140 0.468 1.00 0.00 C ATOM 427 CG LEU A 44 1.522 -2.941 1.339 1.00 0.00 C ATOM 428 CD1 LEU A 44 1.129 -4.412 1.351 1.00 0.00 C ATOM 429 CD2 LEU A 44 2.946 -2.774 0.829 1.00 0.00 C ATOM 0 H LEU A 44 -0.016 -1.656 2.863 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.366 -1.227 0.400 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.505 -2.612 -0.513 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.968 -1.143 0.322 1.00 0.00 H new ATOM 0 HG LEU A 44 1.472 -2.562 2.360 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.828 -4.970 1.974 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.121 -4.516 1.753 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.157 -4.804 0.334 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.627 -3.349 1.457 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.009 -3.133 -0.198 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.223 -1.720 0.863 1.00 0.00 H new ATOM 441 N LEU A 45 -2.200 -3.436 -0.345 1.00 0.00 N ATOM 442 CA LEU A 45 -2.975 -4.613 -0.701 1.00 0.00 C ATOM 443 C LEU A 45 -2.058 -5.788 -1.034 1.00 0.00 C ATOM 444 O LEU A 45 -2.125 -6.833 -0.393 1.00 0.00 O ATOM 445 CB LEU A 45 -3.900 -4.313 -1.889 1.00 0.00 C ATOM 446 CG LEU A 45 -4.591 -2.938 -1.878 1.00 0.00 C ATOM 447 CD1 LEU A 45 -5.116 -2.601 -3.269 1.00 0.00 C ATOM 448 CD2 LEU A 45 -5.727 -2.911 -0.872 1.00 0.00 C ATOM 0 H LEU A 45 -2.155 -2.732 -1.082 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.587 -4.885 0.159 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.318 -4.397 -2.807 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.670 -5.084 -1.928 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.855 -2.190 -1.585 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.603 -1.626 -3.248 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.286 -2.577 -3.975 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.835 -3.359 -3.580 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.199 -1.929 -0.883 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.463 -3.671 -1.134 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.335 -3.114 0.125 1.00 0.00 H new ATOM 460 N GLU A 46 -1.203 -5.623 -2.044 1.00 0.00 N ATOM 461 CA GLU A 46 -0.297 -6.668 -2.445 1.00 0.00 C ATOM 462 C GLU A 46 1.127 -6.116 -2.600 1.00 0.00 C ATOM 463 O GLU A 46 1.476 -5.109 -1.983 1.00 0.00 O ATOM 464 CB GLU A 46 -0.806 -7.302 -3.741 1.00 0.00 C ATOM 465 CG GLU A 46 -0.699 -6.408 -4.964 1.00 0.00 C ATOM 466 CD GLU A 46 -0.269 -7.167 -6.203 1.00 0.00 C ATOM 467 OE1 GLU A 46 0.703 -7.946 -6.114 1.00 0.00 O ATOM 468 OE2 GLU A 46 -0.906 -6.986 -7.262 1.00 0.00 O ATOM 0 H GLU A 46 -1.129 -4.767 -2.593 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.258 -7.439 -1.675 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.246 -8.219 -3.927 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.849 -7.588 -3.606 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -1.663 -5.934 -5.149 1.00 0.00 H new ATOM 0 HG3 GLU A 46 0.016 -5.610 -4.765 1.00 0.00 H new ATOM 577 N GLY A 53 8.463 -2.175 -8.430 1.00 0.00 N ATOM 578 CA GLY A 53 8.576 -0.761 -8.150 1.00 0.00 C ATOM 579 C GLY A 53 7.263 -0.109 -7.781 1.00 0.00 C ATOM 580 O GLY A 53 7.241 1.064 -7.448 1.00 0.00 O ATOM 0 HA2 GLY A 53 9.285 -0.616 -7.335 1.00 0.00 H new ATOM 0 HA3 GLY A 53 8.988 -0.258 -9.025 1.00 0.00 H new ATOM 584 N TRP A 54 6.177 -0.860 -7.880 1.00 0.00 N ATOM 585 CA TRP A 54 4.848 -0.364 -7.584 1.00 0.00 C ATOM 586 C TRP A 54 4.329 -0.835 -6.216 1.00 0.00 C ATOM 587 O TRP A 54 4.849 -1.787 -5.635 1.00 0.00 O ATOM 588 CB TRP A 54 3.892 -0.785 -8.699 1.00 0.00 C ATOM 589 CG TRP A 54 3.178 -2.089 -8.470 1.00 0.00 C ATOM 590 CD1 TRP A 54 3.668 -3.209 -7.866 1.00 0.00 C ATOM 591 CD2 TRP A 54 1.834 -2.376 -8.825 1.00 0.00 C ATOM 592 NE1 TRP A 54 2.697 -4.188 -7.837 1.00 0.00 N ATOM 593 CE2 TRP A 54 1.562 -3.696 -8.429 1.00 0.00 C ATOM 594 CE3 TRP A 54 0.842 -1.636 -9.450 1.00 0.00 C ATOM 595 CZ2 TRP A 54 0.321 -4.292 -8.641 1.00 0.00 C ATOM 596 CZ3 TRP A 54 -0.390 -2.222 -9.664 1.00 0.00 C ATOM 597 CH2 TRP A 54 -0.641 -3.541 -9.263 1.00 0.00 C ATOM 0 H TRP A 54 6.197 -1.838 -8.170 1.00 0.00 H new ATOM 0 HA TRP A 54 4.902 0.723 -7.532 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.148 -0.000 -8.834 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.454 -0.855 -9.631 1.00 0.00 H new ATOM 0 HD1 TRP A 54 4.667 -3.314 -7.470 1.00 0.00 H new ATOM 0 HE1 TRP A 54 2.805 -5.122 -7.441 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.029 -0.620 -9.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.125 -5.307 -8.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.172 -1.655 -10.148 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.613 -3.974 -9.448 1.00 0.00 H new ATOM 608 N CYS A 55 3.270 -0.177 -5.735 1.00 0.00 N ATOM 609 CA CYS A 55 2.647 -0.553 -4.463 1.00 0.00 C ATOM 610 C CYS A 55 1.198 -0.095 -4.381 1.00 0.00 C ATOM 611 O CYS A 55 0.771 0.828 -5.069 1.00 0.00 O ATOM 612 CB CYS A 55 3.416 -0.021 -3.264 1.00 0.00 C ATOM 613 SG CYS A 55 3.468 -1.155 -1.859 1.00 0.00 S ATOM 0 H CYS A 55 2.829 0.614 -6.204 1.00 0.00 H new ATOM 0 HA CYS A 55 2.672 -1.642 -4.432 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.437 0.206 -3.572 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.964 0.917 -2.943 1.00 0.00 H new ATOM 0 HG CYS A 55 4.146 -0.615 -0.890 1.00 0.00 H new ATOM 619 N LEU A 56 0.444 -0.779 -3.550 1.00 0.00 N ATOM 620 CA LEU A 56 -0.966 -0.494 -3.367 1.00 0.00 C ATOM 621 C LEU A 56 -1.250 0.128 -2.003 1.00 0.00 C ATOM 622 O LEU A 56 -0.432 0.033 -1.089 1.00 0.00 O ATOM 623 CB LEU A 56 -1.742 -1.782 -3.530 1.00 0.00 C ATOM 624 CG LEU A 56 -2.034 -2.191 -4.975 1.00 0.00 C ATOM 625 CD1 LEU A 56 -0.813 -1.995 -5.869 1.00 0.00 C ATOM 626 CD2 LEU A 56 -2.475 -3.636 -5.019 1.00 0.00 C ATOM 0 H LEU A 56 0.790 -1.551 -2.980 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.276 0.234 -4.117 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.186 -2.586 -3.048 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.689 -1.686 -2.998 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.832 -1.551 -5.351 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -1.056 -2.295 -6.888 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.520 -0.945 -5.860 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.011 -2.604 -5.498 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.682 -3.922 -6.050 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.684 -4.270 -4.618 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.378 -3.759 -4.420 1.00 0.00 H new ATOM 638 N VAL A 57 -2.403 0.791 -1.882 1.00 0.00 N ATOM 639 CA VAL A 57 -2.780 1.449 -0.633 1.00 0.00 C ATOM 640 C VAL A 57 -4.268 1.226 -0.293 1.00 0.00 C ATOM 641 O VAL A 57 -5.138 1.516 -1.101 1.00 0.00 O ATOM 642 CB VAL A 57 -2.481 2.975 -0.706 1.00 0.00 C ATOM 643 CG1 VAL A 57 -1.062 3.266 -0.230 1.00 0.00 C ATOM 644 CG2 VAL A 57 -2.697 3.525 -2.108 1.00 0.00 C ATOM 0 H VAL A 57 -3.088 0.885 -2.632 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.181 1.001 0.160 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.184 3.479 -0.043 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.871 4.338 -0.288 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.949 2.933 0.802 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.350 2.736 -0.863 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.478 4.593 -2.118 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.035 3.012 -2.806 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.733 3.364 -2.406 1.00 0.00 H new ATOM 816 N GLY A 68 -6.258 1.859 -3.322 1.00 0.00 N ATOM 817 CA GLY A 68 -5.456 2.746 -4.146 1.00 0.00 C ATOM 818 C GLY A 68 -4.247 2.077 -4.764 1.00 0.00 C ATOM 819 O GLY A 68 -3.809 1.019 -4.314 1.00 0.00 O ATOM 0 HA2 GLY A 68 -6.081 3.152 -4.941 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.123 3.589 -3.540 1.00 0.00 H new ATOM 823 N LEU A 69 -3.706 2.712 -5.799 1.00 0.00 N ATOM 824 CA LEU A 69 -2.539 2.197 -6.496 1.00 0.00 C ATOM 825 C LEU A 69 -1.571 3.312 -6.871 1.00 0.00 C ATOM 826 O LEU A 69 -1.968 4.350 -7.399 1.00 0.00 O ATOM 827 CB LEU A 69 -2.971 1.438 -7.747 1.00 0.00 C ATOM 828 CG LEU A 69 -3.199 -0.049 -7.523 1.00 0.00 C ATOM 829 CD1 LEU A 69 -4.557 -0.296 -6.879 1.00 0.00 C ATOM 830 CD2 LEU A 69 -3.073 -0.808 -8.832 1.00 0.00 C ATOM 0 H LEU A 69 -4.063 3.591 -6.174 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.019 1.518 -5.820 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.890 1.882 -8.129 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -2.211 1.566 -8.517 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.433 -0.416 -6.840 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.699 -1.366 -6.728 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.602 0.215 -5.917 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -5.343 0.086 -7.530 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.239 -1.870 -8.654 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -3.815 -0.438 -9.540 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -2.074 -0.661 -9.243 1.00 0.00 H new ATOM 842 N VAL A 70 -0.294 3.074 -6.598 1.00 0.00 N ATOM 843 CA VAL A 70 0.761 4.031 -6.904 1.00 0.00 C ATOM 844 C VAL A 70 2.085 3.295 -6.946 1.00 0.00 C ATOM 845 O VAL A 70 2.143 2.121 -6.589 1.00 0.00 O ATOM 846 CB VAL A 70 0.853 5.184 -5.868 1.00 0.00 C ATOM 847 CG1 VAL A 70 0.149 6.423 -6.395 1.00 0.00 C ATOM 848 CG2 VAL A 70 0.281 4.783 -4.509 1.00 0.00 C ATOM 0 H VAL A 70 0.038 2.215 -6.160 1.00 0.00 H new ATOM 0 HA VAL A 70 0.524 4.484 -7.867 1.00 0.00 H new ATOM 0 HB VAL A 70 1.910 5.407 -5.721 1.00 0.00 H new ATOM 0 HG11 VAL A 70 0.221 7.223 -5.659 1.00 0.00 H new ATOM 0 HG12 VAL A 70 0.620 6.742 -7.325 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -0.900 6.194 -6.580 1.00 0.00 H new ATOM 0 HG21 VAL A 70 0.367 5.621 -3.817 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -0.769 4.511 -4.622 1.00 0.00 H new ATOM 0 HG23 VAL A 70 0.836 3.931 -4.118 1.00 0.00 H new ATOM 858 N PRO A 71 3.177 3.942 -7.367 1.00 0.00 N ATOM 859 CA PRO A 71 4.449 3.282 -7.405 1.00 0.00 C ATOM 860 C PRO A 71 5.164 3.373 -6.070 1.00 0.00 C ATOM 861 O PRO A 71 4.945 4.302 -5.292 1.00 0.00 O ATOM 862 CB PRO A 71 5.206 4.010 -8.498 1.00 0.00 C ATOM 863 CG PRO A 71 4.618 5.390 -8.531 1.00 0.00 C ATOM 864 CD PRO A 71 3.278 5.335 -7.818 1.00 0.00 C ATOM 0 HA PRO A 71 4.360 2.214 -7.603 1.00 0.00 H new ATOM 0 HB2 PRO A 71 6.274 4.042 -8.283 1.00 0.00 H new ATOM 0 HB3 PRO A 71 5.089 3.509 -9.459 1.00 0.00 H new ATOM 0 HG2 PRO A 71 5.283 6.102 -8.042 1.00 0.00 H new ATOM 0 HG3 PRO A 71 4.491 5.728 -9.560 1.00 0.00 H new ATOM 0 HD2 PRO A 71 3.243 6.030 -6.979 1.00 0.00 H new ATOM 0 HD3 PRO A 71 2.458 5.599 -8.486 1.00 0.00 H new ATOM 872 N SER A 72 6.017 2.397 -5.811 1.00 0.00 N ATOM 873 CA SER A 72 6.784 2.326 -4.575 1.00 0.00 C ATOM 874 C SER A 72 7.470 3.656 -4.264 1.00 0.00 C ATOM 875 O SER A 72 7.736 3.968 -3.106 1.00 0.00 O ATOM 876 CB SER A 72 7.827 1.211 -4.664 1.00 0.00 C ATOM 877 OG SER A 72 8.466 1.009 -3.415 1.00 0.00 O ATOM 0 H SER A 72 6.199 1.627 -6.454 1.00 0.00 H new ATOM 0 HA SER A 72 6.088 2.107 -3.765 1.00 0.00 H new ATOM 0 HB2 SER A 72 7.348 0.286 -4.985 1.00 0.00 H new ATOM 0 HB3 SER A 72 8.571 1.464 -5.420 1.00 0.00 H new ATOM 0 HG SER A 72 9.127 0.290 -3.498 1.00 0.00 H new ATOM 883 N SER A 73 7.740 4.444 -5.303 1.00 0.00 N ATOM 884 CA SER A 73 8.374 5.744 -5.125 1.00 0.00 C ATOM 885 C SER A 73 7.510 6.635 -4.236 1.00 0.00 C ATOM 886 O SER A 73 8.026 7.431 -3.450 1.00 0.00 O ATOM 887 CB SER A 73 8.603 6.416 -6.480 1.00 0.00 C ATOM 888 OG SER A 73 9.584 5.725 -7.233 1.00 0.00 O ATOM 0 H SER A 73 7.530 4.204 -6.272 1.00 0.00 H new ATOM 0 HA SER A 73 9.340 5.596 -4.642 1.00 0.00 H new ATOM 0 HB2 SER A 73 7.667 6.446 -7.037 1.00 0.00 H new ATOM 0 HB3 SER A 73 8.917 7.449 -6.329 1.00 0.00 H new ATOM 0 HG SER A 73 9.711 6.173 -8.095 1.00 0.00 H new ATOM 894 N THR A 74 6.192 6.488 -4.361 1.00 0.00 N ATOM 895 CA THR A 74 5.249 7.265 -3.571 1.00 0.00 C ATOM 896 C THR A 74 4.727 6.452 -2.390 1.00 0.00 C ATOM 897 O THR A 74 3.935 6.946 -1.593 1.00 0.00 O ATOM 898 CB THR A 74 4.082 7.707 -4.449 1.00 0.00 C ATOM 899 OG1 THR A 74 3.006 6.786 -4.398 1.00 0.00 O ATOM 900 CG2 THR A 74 4.465 7.874 -5.894 1.00 0.00 C ATOM 0 H THR A 74 5.754 5.832 -5.008 1.00 0.00 H new ATOM 0 HA THR A 74 5.767 8.142 -3.182 1.00 0.00 H new ATOM 0 HB THR A 74 3.779 8.672 -4.042 1.00 0.00 H new ATOM 0 HG1 THR A 74 2.185 7.224 -4.706 1.00 0.00 H new ATOM 0 HG21 THR A 74 3.593 8.189 -6.467 1.00 0.00 H new ATOM 0 HG22 THR A 74 5.247 8.629 -5.978 1.00 0.00 H new ATOM 0 HG23 THR A 74 4.833 6.925 -6.285 1.00 0.00 H new ATOM 908 N LEU A 75 5.169 5.204 -2.289 1.00 0.00 N ATOM 909 CA LEU A 75 4.762 4.325 -1.231 1.00 0.00 C ATOM 910 C LEU A 75 5.984 3.843 -0.464 1.00 0.00 C ATOM 911 O LEU A 75 7.112 4.250 -0.737 1.00 0.00 O ATOM 912 CB LEU A 75 3.999 3.139 -1.820 1.00 0.00 C ATOM 913 CG LEU A 75 2.700 3.512 -2.553 1.00 0.00 C ATOM 914 CD1 LEU A 75 2.769 3.123 -4.032 1.00 0.00 C ATOM 915 CD2 LEU A 75 1.489 2.863 -1.888 1.00 0.00 C ATOM 0 H LEU A 75 5.823 4.783 -2.949 1.00 0.00 H new ATOM 0 HA LEU A 75 4.108 4.859 -0.542 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.653 2.612 -2.514 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.760 2.443 -1.016 1.00 0.00 H new ATOM 0 HG LEU A 75 2.587 4.594 -2.490 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.837 3.399 -4.525 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.599 3.646 -4.507 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.921 2.047 -4.119 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.584 3.144 -2.427 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.601 1.779 -1.907 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.416 3.202 -0.855 1.00 0.00 H new