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 -21:sc=0.000258 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.4 X(o=-1.4,f=-0.94) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=-0.004) 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= 0.0578 USER MOD Single : A 37 GLN : amide:sc= -0.0453 X(o=-0.045,f=0) USER MOD Single : A 40 GLN : amide:sc= -2.85! C(o=-2.9!,f=-5.9!) USER MOD Single : A 41 THR OG1 : rot 60:sc= -1.23 USER MOD Single : A 55 CYS SG : rot 39:sc= 0.0318 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 81:sc= -1.27 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 17 -2.168 -8.071 3.574 1.00 0.00 N ATOM 27 CA CYS A 17 -2.077 -6.621 3.621 1.00 0.00 C ATOM 28 C CYS A 17 -0.975 -6.198 4.579 1.00 0.00 C ATOM 29 O CYS A 17 -0.839 -6.755 5.669 1.00 0.00 O ATOM 30 CB CYS A 17 -3.410 -6.002 4.047 1.00 0.00 C ATOM 31 SG CYS A 17 -4.237 -6.866 5.405 1.00 0.00 S ATOM 0 HA CYS A 17 -1.838 -6.261 2.620 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.238 -4.967 4.343 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.078 -5.981 3.186 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.787 -8.083 5.483 1.00 0.00 H new ATOM 37 N GLU A 18 -0.198 -5.212 4.170 1.00 0.00 N ATOM 38 CA GLU A 18 0.895 -4.710 4.996 1.00 0.00 C ATOM 39 C GLU A 18 0.791 -3.206 5.141 1.00 0.00 C ATOM 40 O GLU A 18 0.331 -2.528 4.239 1.00 0.00 O ATOM 41 CB GLU A 18 2.249 -5.089 4.395 1.00 0.00 C ATOM 42 CG GLU A 18 3.440 -4.573 5.189 1.00 0.00 C ATOM 43 CD GLU A 18 3.393 -4.991 6.647 1.00 0.00 C ATOM 44 OE1 GLU A 18 3.029 -6.154 6.920 1.00 0.00 O ATOM 45 OE2 GLU A 18 3.720 -4.154 7.514 1.00 0.00 O ATOM 0 H GLU A 18 -0.300 -4.740 3.272 1.00 0.00 H new ATOM 0 HA GLU A 18 0.818 -5.168 5.982 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.314 -6.175 4.325 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.306 -4.700 3.378 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.361 -4.943 4.738 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.470 -3.485 5.127 1.00 0.00 H new ATOM 52 N LEU A 19 1.225 -2.692 6.272 1.00 0.00 N ATOM 53 CA LEU A 19 1.166 -1.250 6.507 1.00 0.00 C ATOM 54 C LEU A 19 2.289 -0.539 5.771 1.00 0.00 C ATOM 55 O LEU A 19 3.457 -0.921 5.860 1.00 0.00 O ATOM 56 CB LEU A 19 1.225 -0.898 7.996 1.00 0.00 C ATOM 57 CG LEU A 19 0.732 -1.979 8.961 1.00 0.00 C ATOM 58 CD1 LEU A 19 0.671 -1.432 10.380 1.00 0.00 C ATOM 59 CD2 LEU A 19 -0.632 -2.501 8.532 1.00 0.00 C ATOM 0 H LEU A 19 1.619 -3.236 7.039 1.00 0.00 H new ATOM 0 HA LEU A 19 0.204 -0.911 6.122 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.256 -0.654 8.251 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.635 0.004 8.160 1.00 0.00 H new ATOM 0 HG LEU A 19 1.438 -2.809 8.938 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.319 -2.211 11.056 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.665 -1.107 10.688 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.014 -0.585 10.414 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.964 -3.268 9.231 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.350 -1.681 8.525 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.560 -2.928 7.532 1.00 0.00 H new ATOM 71 N THR A 20 1.914 0.495 5.042 1.00 0.00 N ATOM 72 CA THR A 20 2.860 1.286 4.268 1.00 0.00 C ATOM 73 C THR A 20 2.511 2.767 4.344 1.00 0.00 C ATOM 74 O THR A 20 1.353 3.135 4.542 1.00 0.00 O ATOM 75 CB THR A 20 2.880 0.823 2.811 1.00 0.00 C ATOM 76 OG1 THR A 20 3.870 1.523 2.077 1.00 0.00 O ATOM 77 CG2 THR A 20 1.559 1.020 2.098 1.00 0.00 C ATOM 0 H THR A 20 0.947 0.812 4.968 1.00 0.00 H new ATOM 0 HA THR A 20 3.853 1.142 4.694 1.00 0.00 H new ATOM 0 HB THR A 20 3.096 -0.245 2.852 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.869 1.212 1.148 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.645 0.670 1.069 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.781 0.454 2.610 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.298 2.078 2.101 1.00 0.00 H new ATOM 85 N VAL A 21 3.519 3.610 4.175 1.00 0.00 N ATOM 86 CA VAL A 21 3.330 5.048 4.210 1.00 0.00 C ATOM 87 C VAL A 21 3.700 5.648 2.865 1.00 0.00 C ATOM 88 O VAL A 21 4.739 5.314 2.297 1.00 0.00 O ATOM 89 CB VAL A 21 4.179 5.708 5.313 1.00 0.00 C ATOM 90 CG1 VAL A 21 3.540 5.504 6.678 1.00 0.00 C ATOM 91 CG2 VAL A 21 5.605 5.177 5.299 1.00 0.00 C ATOM 0 H VAL A 21 4.482 3.317 4.011 1.00 0.00 H new ATOM 0 HA VAL A 21 2.280 5.238 4.430 1.00 0.00 H new ATOM 0 HB VAL A 21 4.219 6.778 5.111 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.156 5.978 7.442 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.546 5.951 6.685 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.460 4.437 6.887 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.181 5.661 6.088 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.594 4.100 5.466 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.063 5.390 4.333 1.00 0.00 H new ATOM 101 N VAL A 22 2.849 6.521 2.346 1.00 0.00 N ATOM 102 CA VAL A 22 3.107 7.133 1.062 1.00 0.00 C ATOM 103 C VAL A 22 4.196 8.188 1.155 1.00 0.00 C ATOM 104 O VAL A 22 4.150 9.077 2.006 1.00 0.00 O ATOM 105 CB VAL A 22 1.847 7.754 0.423 1.00 0.00 C ATOM 106 CG1 VAL A 22 1.155 6.739 -0.466 1.00 0.00 C ATOM 107 CG2 VAL A 22 0.883 8.312 1.461 1.00 0.00 C ATOM 0 H VAL A 22 1.982 6.816 2.794 1.00 0.00 H new ATOM 0 HA VAL A 22 3.442 6.321 0.417 1.00 0.00 H new ATOM 0 HB VAL A 22 2.173 8.597 -0.186 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.268 7.190 -0.911 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.836 6.423 -1.256 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.863 5.874 0.129 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.014 8.737 0.959 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.562 7.511 2.127 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.382 9.088 2.041 1.00 0.00 H new ATOM 117 N LEU A 23 5.177 8.074 0.273 1.00 0.00 N ATOM 118 CA LEU A 23 6.288 9.005 0.246 1.00 0.00 C ATOM 119 C LEU A 23 5.904 10.310 -0.449 1.00 0.00 C ATOM 120 O LEU A 23 6.528 11.344 -0.221 1.00 0.00 O ATOM 121 CB LEU A 23 7.507 8.385 -0.448 1.00 0.00 C ATOM 122 CG LEU A 23 7.666 6.871 -0.279 1.00 0.00 C ATOM 123 CD1 LEU A 23 8.974 6.400 -0.895 1.00 0.00 C ATOM 124 CD2 LEU A 23 7.600 6.487 1.192 1.00 0.00 C ATOM 0 H LEU A 23 5.224 7.342 -0.435 1.00 0.00 H new ATOM 0 HA LEU A 23 6.547 9.229 1.281 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.449 8.610 -1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.405 8.871 -0.068 1.00 0.00 H new ATOM 0 HG LEU A 23 6.844 6.379 -0.799 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.070 5.322 -0.765 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.983 6.640 -1.958 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.809 6.900 -0.404 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.715 5.408 1.292 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.401 6.989 1.735 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.637 6.789 1.604 1.00 0.00 H new ATOM 136 N GLN A 24 4.889 10.259 -1.308 1.00 0.00 N ATOM 137 CA GLN A 24 4.448 11.436 -2.025 1.00 0.00 C ATOM 138 C GLN A 24 2.927 11.439 -2.177 1.00 0.00 C ATOM 139 O GLN A 24 2.306 10.380 -2.261 1.00 0.00 O ATOM 140 CB GLN A 24 5.160 11.486 -3.378 1.00 0.00 C ATOM 141 CG GLN A 24 4.612 10.556 -4.441 1.00 0.00 C ATOM 142 CD GLN A 24 4.842 11.078 -5.845 1.00 0.00 C ATOM 143 OE1 GLN A 24 4.032 11.838 -6.378 1.00 0.00 O ATOM 144 NE2 GLN A 24 5.949 10.673 -6.455 1.00 0.00 N ATOM 0 H GLN A 24 4.361 9.412 -1.519 1.00 0.00 H new ATOM 0 HA GLN A 24 4.707 12.333 -1.462 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.113 12.508 -3.755 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.213 11.251 -3.223 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.081 9.577 -4.340 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.543 10.415 -4.280 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.593 10.043 -5.977 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.155 10.992 -7.402 1.00 0.00 H new ATOM 153 N ASP A 25 2.330 12.626 -2.218 1.00 0.00 N ATOM 154 CA ASP A 25 0.881 12.728 -2.370 1.00 0.00 C ATOM 155 C ASP A 25 0.481 12.253 -3.756 1.00 0.00 C ATOM 156 O ASP A 25 1.223 12.417 -4.725 1.00 0.00 O ATOM 157 CB ASP A 25 0.331 14.156 -2.156 1.00 0.00 C ATOM 158 CG ASP A 25 1.326 15.147 -1.571 1.00 0.00 C ATOM 159 OD1 ASP A 25 2.415 15.314 -2.160 1.00 0.00 O ATOM 160 OD2 ASP A 25 1.014 15.754 -0.524 1.00 0.00 O ATOM 0 H ASP A 25 2.818 13.519 -2.149 1.00 0.00 H new ATOM 0 HA ASP A 25 0.448 12.099 -1.592 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -0.022 14.540 -3.113 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.535 14.101 -1.496 1.00 0.00 H new ATOM 165 N PHE A 26 -0.695 11.672 -3.835 1.00 0.00 N ATOM 166 CA PHE A 26 -1.220 11.170 -5.092 1.00 0.00 C ATOM 167 C PHE A 26 -2.714 11.348 -5.165 1.00 0.00 C ATOM 168 O PHE A 26 -3.393 11.373 -4.149 1.00 0.00 O ATOM 169 CB PHE A 26 -0.892 9.697 -5.275 1.00 0.00 C ATOM 170 CG PHE A 26 -1.187 9.190 -6.659 1.00 0.00 C ATOM 171 CD1 PHE A 26 -0.378 9.541 -7.727 1.00 0.00 C ATOM 172 CD2 PHE A 26 -2.275 8.362 -6.891 1.00 0.00 C ATOM 173 CE1 PHE A 26 -0.646 9.077 -9.001 1.00 0.00 C ATOM 174 CE2 PHE A 26 -2.548 7.895 -8.162 1.00 0.00 C ATOM 175 CZ PHE A 26 -1.733 8.252 -9.219 1.00 0.00 C ATOM 0 H PHE A 26 -1.314 11.533 -3.036 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.747 11.746 -5.887 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.163 9.537 -5.054 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.461 9.113 -4.552 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.473 10.185 -7.562 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.916 8.079 -6.069 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.007 9.359 -9.825 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.399 7.251 -8.330 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.945 7.887 -10.213 1.00 0.00 H new ATOM 185 N SER A 27 -3.223 11.460 -6.371 1.00 0.00 N ATOM 186 CA SER A 27 -4.627 11.602 -6.591 1.00 0.00 C ATOM 187 C SER A 27 -5.090 10.514 -7.544 1.00 0.00 C ATOM 188 O SER A 27 -4.407 10.198 -8.519 1.00 0.00 O ATOM 189 CB SER A 27 -4.906 12.968 -7.174 1.00 0.00 C ATOM 190 OG SER A 27 -3.804 13.441 -7.928 1.00 0.00 O ATOM 0 H SER A 27 -2.664 11.454 -7.224 1.00 0.00 H new ATOM 0 HA SER A 27 -5.168 11.505 -5.650 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.790 12.921 -7.809 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.128 13.670 -6.370 1.00 0.00 H new ATOM 0 HG SER A 27 -4.014 14.325 -8.294 1.00 0.00 H new ATOM 196 N ALA A 28 -6.226 9.920 -7.236 1.00 0.00 N ATOM 197 CA ALA A 28 -6.777 8.841 -8.027 1.00 0.00 C ATOM 198 C ALA A 28 -6.838 9.143 -9.517 1.00 0.00 C ATOM 199 O ALA A 28 -6.390 10.189 -9.988 1.00 0.00 O ATOM 200 CB ALA A 28 -8.159 8.490 -7.527 1.00 0.00 C ATOM 0 H ALA A 28 -6.793 10.174 -6.427 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.097 7.998 -7.907 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.567 7.677 -8.127 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.100 8.177 -6.484 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.808 9.362 -7.608 1.00 0.00 H new ATOM 206 N ALA A 29 -7.411 8.190 -10.250 1.00 0.00 N ATOM 207 CA ALA A 29 -7.564 8.285 -11.698 1.00 0.00 C ATOM 208 C ALA A 29 -8.056 6.958 -12.267 1.00 0.00 C ATOM 209 O ALA A 29 -8.758 6.929 -13.279 1.00 0.00 O ATOM 210 CB ALA A 29 -6.253 8.685 -12.366 1.00 0.00 C ATOM 0 H ALA A 29 -7.783 7.327 -9.853 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.303 9.059 -11.906 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.398 8.748 -13.444 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.932 9.655 -11.986 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.490 7.939 -12.146 1.00 0.00 H new ATOM 216 N HIS A 30 -7.678 5.857 -11.614 1.00 0.00 N ATOM 217 CA HIS A 30 -8.079 4.534 -12.064 1.00 0.00 C ATOM 218 C HIS A 30 -9.167 3.935 -11.170 1.00 0.00 C ATOM 219 O HIS A 30 -9.592 4.530 -10.174 1.00 0.00 O ATOM 220 CB HIS A 30 -6.868 3.598 -12.127 1.00 0.00 C ATOM 221 CG HIS A 30 -6.784 2.813 -13.399 1.00 0.00 C ATOM 222 ND1 HIS A 30 -6.920 1.443 -13.449 1.00 0.00 N ATOM 223 CD2 HIS A 30 -6.574 3.216 -14.676 1.00 0.00 C ATOM 224 CE1 HIS A 30 -6.797 1.034 -14.701 1.00 0.00 C ATOM 225 NE2 HIS A 30 -6.588 2.091 -15.463 1.00 0.00 N ATOM 0 H HIS A 30 -7.097 5.861 -10.776 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.496 4.643 -13.065 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.958 4.187 -12.012 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.909 2.907 -11.285 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.424 4.232 -15.012 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.857 0.011 -15.041 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -6.458 2.075 -16.475 1.00 0.00 H new ATOM 234 N SER A 31 -9.612 2.745 -11.550 1.00 0.00 N ATOM 235 CA SER A 31 -10.665 2.022 -10.833 1.00 0.00 C ATOM 236 C SER A 31 -10.471 2.051 -9.321 1.00 0.00 C ATOM 237 O SER A 31 -11.215 2.717 -8.602 1.00 0.00 O ATOM 238 CB SER A 31 -10.724 0.572 -11.316 1.00 0.00 C ATOM 239 OG SER A 31 -11.519 0.455 -12.484 1.00 0.00 O ATOM 0 H SER A 31 -9.255 2.248 -12.366 1.00 0.00 H new ATOM 0 HA SER A 31 -11.605 2.529 -11.050 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.716 0.212 -11.521 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.134 -0.060 -10.529 1.00 0.00 H new ATOM 0 HG SER A 31 -11.539 -0.481 -12.773 1.00 0.00 H new ATOM 245 N SER A 32 -9.480 1.314 -8.845 1.00 0.00 N ATOM 246 CA SER A 32 -9.207 1.246 -7.420 1.00 0.00 C ATOM 247 C SER A 32 -8.186 2.299 -6.991 1.00 0.00 C ATOM 248 O SER A 32 -7.269 2.002 -6.227 1.00 0.00 O ATOM 249 CB SER A 32 -8.719 -0.161 -7.049 1.00 0.00 C ATOM 250 OG SER A 32 -9.479 -0.697 -5.981 1.00 0.00 O ATOM 0 H SER A 32 -8.853 0.756 -9.424 1.00 0.00 H new ATOM 0 HA SER A 32 -10.134 1.456 -6.887 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.793 -0.816 -7.917 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.667 -0.122 -6.768 1.00 0.00 H new ATOM 0 HG SER A 32 -9.151 -1.594 -5.764 1.00 0.00 H new ATOM 256 N GLU A 33 -8.340 3.529 -7.485 1.00 0.00 N ATOM 257 CA GLU A 33 -7.434 4.603 -7.143 1.00 0.00 C ATOM 258 C GLU A 33 -8.079 5.583 -6.176 1.00 0.00 C ATOM 259 O GLU A 33 -9.299 5.744 -6.158 1.00 0.00 O ATOM 260 CB GLU A 33 -7.023 5.334 -8.406 1.00 0.00 C ATOM 261 CG GLU A 33 -5.820 4.724 -9.064 1.00 0.00 C ATOM 262 CD GLU A 33 -4.899 5.745 -9.709 1.00 0.00 C ATOM 263 OE1 GLU A 33 -5.200 6.954 -9.632 1.00 0.00 O ATOM 264 OE2 GLU A 33 -3.875 5.332 -10.291 1.00 0.00 O ATOM 0 H GLU A 33 -9.089 3.797 -8.124 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.559 4.172 -6.656 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.856 5.333 -9.109 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.811 6.376 -8.165 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.258 4.157 -8.322 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.151 4.015 -9.823 1.00 0.00 H new ATOM 271 N LEU A 34 -7.250 6.255 -5.391 1.00 0.00 N ATOM 272 CA LEU A 34 -7.728 7.238 -4.443 1.00 0.00 C ATOM 273 C LEU A 34 -6.659 8.288 -4.198 1.00 0.00 C ATOM 274 O LEU A 34 -5.500 8.102 -4.563 1.00 0.00 O ATOM 275 CB LEU A 34 -8.143 6.584 -3.131 1.00 0.00 C ATOM 276 CG LEU A 34 -7.406 5.302 -2.740 1.00 0.00 C ATOM 277 CD1 LEU A 34 -6.137 5.623 -1.988 1.00 0.00 C ATOM 278 CD2 LEU A 34 -8.301 4.452 -1.871 1.00 0.00 C ATOM 0 H LEU A 34 -6.237 6.133 -5.396 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.609 7.720 -4.867 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.009 7.312 -2.331 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.209 6.361 -3.184 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.146 4.760 -3.649 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.629 4.697 -1.720 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.483 6.226 -2.618 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.381 6.178 -1.082 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.776 3.538 -1.592 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.568 5.006 -0.971 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.207 4.197 -2.421 1.00 0.00 H new ATOM 290 N SER A 35 -7.051 9.392 -3.584 1.00 0.00 N ATOM 291 CA SER A 35 -6.132 10.461 -3.296 1.00 0.00 C ATOM 292 C SER A 35 -5.481 10.258 -1.945 1.00 0.00 C ATOM 293 O SER A 35 -6.148 10.102 -0.922 1.00 0.00 O ATOM 294 CB SER A 35 -6.837 11.809 -3.333 1.00 0.00 C ATOM 295 OG SER A 35 -8.172 11.704 -2.866 1.00 0.00 O ATOM 0 H SER A 35 -8.008 9.564 -3.277 1.00 0.00 H new ATOM 0 HA SER A 35 -5.359 10.451 -4.065 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.290 12.525 -2.720 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.835 12.195 -4.352 1.00 0.00 H new ATOM 0 HG SER A 35 -8.600 12.585 -2.899 1.00 0.00 H new ATOM 301 N ILE A 36 -4.168 10.257 -1.967 1.00 0.00 N ATOM 302 CA ILE A 36 -3.368 10.070 -0.774 1.00 0.00 C ATOM 303 C ILE A 36 -2.376 11.215 -0.614 1.00 0.00 C ATOM 304 O ILE A 36 -2.148 11.989 -1.543 1.00 0.00 O ATOM 305 CB ILE A 36 -2.601 8.728 -0.812 1.00 0.00 C ATOM 306 CG1 ILE A 36 -2.100 8.432 -2.240 1.00 0.00 C ATOM 307 CG2 ILE A 36 -3.476 7.595 -0.277 1.00 0.00 C ATOM 308 CD1 ILE A 36 -3.161 7.911 -3.192 1.00 0.00 C ATOM 0 H ILE A 36 -3.620 10.387 -2.817 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.049 10.055 0.077 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.728 8.805 -0.164 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.674 9.345 -2.657 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -1.293 7.701 -2.183 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.920 6.658 -0.311 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -3.761 7.810 0.753 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.373 7.507 -0.890 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.716 7.732 -4.171 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.572 6.979 -2.804 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.959 8.648 -3.286 1.00 0.00 H new ATOM 320 N GLN A 37 -1.807 11.323 0.573 1.00 0.00 N ATOM 321 CA GLN A 37 -0.859 12.368 0.882 1.00 0.00 C ATOM 322 C GLN A 37 0.395 11.814 1.544 1.00 0.00 C ATOM 323 O GLN A 37 0.345 10.842 2.291 1.00 0.00 O ATOM 324 CB GLN A 37 -1.517 13.396 1.789 1.00 0.00 C ATOM 325 CG GLN A 37 -2.151 14.552 1.035 1.00 0.00 C ATOM 326 CD GLN A 37 -3.584 14.816 1.458 1.00 0.00 C ATOM 327 OE1 GLN A 37 -4.481 14.925 0.621 1.00 0.00 O ATOM 328 NE2 GLN A 37 -3.806 14.919 2.763 1.00 0.00 N ATOM 0 H GLN A 37 -1.992 10.686 1.348 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.555 12.839 -0.053 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.281 12.902 2.390 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.772 13.789 2.480 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.558 15.453 1.195 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.126 14.340 -0.034 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -3.033 14.822 3.421 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.750 15.095 3.107 1.00 0.00 H new ATOM 337 N VAL A 38 1.515 12.460 1.264 1.00 0.00 N ATOM 338 CA VAL A 38 2.801 12.061 1.821 1.00 0.00 C ATOM 339 C VAL A 38 2.793 12.130 3.351 1.00 0.00 C ATOM 340 O VAL A 38 2.499 13.176 3.929 1.00 0.00 O ATOM 341 CB VAL A 38 3.925 12.980 1.293 1.00 0.00 C ATOM 342 CG1 VAL A 38 3.627 14.433 1.628 1.00 0.00 C ATOM 343 CG2 VAL A 38 5.284 12.568 1.849 1.00 0.00 C ATOM 0 H VAL A 38 1.561 13.272 0.648 1.00 0.00 H new ATOM 0 HA VAL A 38 2.981 11.032 1.511 1.00 0.00 H new ATOM 0 HB VAL A 38 3.963 12.874 0.209 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.429 15.066 1.249 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.684 14.727 1.167 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.554 14.549 2.709 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.054 13.234 1.459 1.00 0.00 H new ATOM 0 HG22 VAL A 38 5.267 12.632 2.937 1.00 0.00 H new ATOM 0 HG23 VAL A 38 5.504 11.543 1.549 1.00 0.00 H new ATOM 353 N GLY A 39 3.154 11.025 4.002 1.00 0.00 N ATOM 354 CA GLY A 39 3.216 11.013 5.455 1.00 0.00 C ATOM 355 C GLY A 39 2.182 10.133 6.123 1.00 0.00 C ATOM 356 O GLY A 39 2.388 9.679 7.249 1.00 0.00 O ATOM 0 H GLY A 39 3.403 10.144 3.553 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.208 10.681 5.760 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.095 12.033 5.819 1.00 0.00 H new ATOM 360 N GLN A 40 1.068 9.901 5.453 1.00 0.00 N ATOM 361 CA GLN A 40 0.013 9.089 6.014 1.00 0.00 C ATOM 362 C GLN A 40 0.353 7.608 5.970 1.00 0.00 C ATOM 363 O GLN A 40 1.309 7.192 5.315 1.00 0.00 O ATOM 364 CB GLN A 40 -1.290 9.367 5.287 1.00 0.00 C ATOM 365 CG GLN A 40 -1.354 8.765 3.910 1.00 0.00 C ATOM 366 CD GLN A 40 -2.597 9.164 3.148 1.00 0.00 C ATOM 367 OE1 GLN A 40 -2.838 10.346 2.904 1.00 0.00 O ATOM 368 NE2 GLN A 40 -3.395 8.177 2.765 1.00 0.00 N ATOM 0 H GLN A 40 0.874 10.265 4.520 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.099 9.357 7.064 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.117 8.980 5.882 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.430 10.445 5.209 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.474 9.071 3.344 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.318 7.679 3.992 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.155 7.211 2.989 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.248 8.383 2.246 1.00 0.00 H new ATOM 377 N THR A 41 -0.455 6.816 6.658 1.00 0.00 N ATOM 378 CA THR A 41 -0.262 5.373 6.686 1.00 0.00 C ATOM 379 C THR A 41 -1.479 4.642 6.163 1.00 0.00 C ATOM 380 O THR A 41 -2.579 4.756 6.705 1.00 0.00 O ATOM 381 CB THR A 41 0.058 4.843 8.098 1.00 0.00 C ATOM 382 OG1 THR A 41 1.369 5.211 8.488 1.00 0.00 O ATOM 383 CG2 THR A 41 -0.052 3.316 8.214 1.00 0.00 C ATOM 0 H THR A 41 -1.250 7.147 7.204 1.00 0.00 H new ATOM 0 HA THR A 41 0.594 5.180 6.039 1.00 0.00 H new ATOM 0 HB THR A 41 -0.689 5.295 8.751 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.447 6.188 8.491 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.186 3.010 9.233 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.068 3.005 7.970 1.00 0.00 H new ATOM 0 HG23 THR A 41 0.647 2.847 7.522 1.00 0.00 H new ATOM 391 N VAL A 42 -1.248 3.832 5.160 1.00 0.00 N ATOM 392 CA VAL A 42 -2.275 3.007 4.610 1.00 0.00 C ATOM 393 C VAL A 42 -1.655 1.662 4.254 1.00 0.00 C ATOM 394 O VAL A 42 -0.516 1.584 3.794 1.00 0.00 O ATOM 395 CB VAL A 42 -2.990 3.686 3.411 1.00 0.00 C ATOM 396 CG1 VAL A 42 -3.265 2.706 2.302 1.00 0.00 C ATOM 397 CG2 VAL A 42 -4.301 4.317 3.858 1.00 0.00 C ATOM 0 H VAL A 42 -0.340 3.732 4.707 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.064 2.850 5.346 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.321 4.459 3.033 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.766 3.218 1.480 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.324 2.285 1.947 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.904 1.905 2.674 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.788 4.788 3.004 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.954 3.547 4.269 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.101 5.069 4.622 1.00 0.00 H new ATOM 407 N GLU A 43 -2.406 0.616 4.509 1.00 0.00 N ATOM 408 CA GLU A 43 -1.942 -0.731 4.262 1.00 0.00 C ATOM 409 C GLU A 43 -2.024 -1.107 2.785 1.00 0.00 C ATOM 410 O GLU A 43 -3.035 -0.882 2.131 1.00 0.00 O ATOM 411 CB GLU A 43 -2.771 -1.715 5.082 1.00 0.00 C ATOM 412 CG GLU A 43 -4.240 -1.736 4.684 1.00 0.00 C ATOM 413 CD GLU A 43 -5.114 -2.434 5.707 1.00 0.00 C ATOM 414 OE1 GLU A 43 -5.231 -1.917 6.838 1.00 0.00 O ATOM 415 OE2 GLU A 43 -5.683 -3.496 5.378 1.00 0.00 O ATOM 0 H GLU A 43 -3.350 0.673 4.891 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.894 -0.777 4.558 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.355 -2.716 4.966 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.691 -1.457 6.138 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.591 -0.713 4.551 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.344 -2.237 3.721 1.00 0.00 H new ATOM 422 N LEU A 44 -0.949 -1.694 2.268 1.00 0.00 N ATOM 423 CA LEU A 44 -0.904 -2.111 0.889 1.00 0.00 C ATOM 424 C LEU A 44 -1.688 -3.382 0.672 1.00 0.00 C ATOM 425 O LEU A 44 -1.754 -4.258 1.549 1.00 0.00 O ATOM 426 CB LEU A 44 0.519 -2.310 0.405 1.00 0.00 C ATOM 427 CG LEU A 44 1.418 -3.182 1.295 1.00 0.00 C ATOM 428 CD1 LEU A 44 1.602 -4.563 0.680 1.00 0.00 C ATOM 429 CD2 LEU A 44 2.769 -2.514 1.519 1.00 0.00 C ATOM 0 H LEU A 44 -0.097 -1.888 2.795 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.359 -1.308 0.309 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.484 -2.755 -0.589 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.986 -1.331 0.300 1.00 0.00 H new ATOM 0 HG LEU A 44 0.929 -3.297 2.262 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.242 -5.166 1.325 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.631 -5.047 0.576 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.065 -4.465 -0.302 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.389 -3.149 2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.264 -2.364 0.560 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.622 -1.550 2.006 1.00 0.00 H new ATOM 441 N LEU A 45 -2.267 -3.454 -0.517 1.00 0.00 N ATOM 442 CA LEU A 45 -3.074 -4.592 -0.934 1.00 0.00 C ATOM 443 C LEU A 45 -2.189 -5.785 -1.296 1.00 0.00 C ATOM 444 O LEU A 45 -2.363 -6.877 -0.760 1.00 0.00 O ATOM 445 CB LEU A 45 -3.967 -4.204 -2.120 1.00 0.00 C ATOM 446 CG LEU A 45 -4.612 -2.809 -2.040 1.00 0.00 C ATOM 447 CD1 LEU A 45 -5.106 -2.369 -3.410 1.00 0.00 C ATOM 448 CD2 LEU A 45 -5.760 -2.800 -1.048 1.00 0.00 C ATOM 0 H LEU A 45 -2.190 -2.722 -1.223 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.710 -4.885 -0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.372 -4.258 -3.032 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.760 -4.946 -2.212 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.852 -2.107 -1.697 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.559 -1.381 -3.333 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.267 -2.331 -4.104 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.847 -3.080 -3.775 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.200 -1.803 -1.009 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.517 -3.519 -1.361 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.389 -3.072 -0.060 1.00 0.00 H new ATOM 460 N GLU A 46 -1.231 -5.572 -2.197 1.00 0.00 N ATOM 461 CA GLU A 46 -0.321 -6.619 -2.604 1.00 0.00 C ATOM 462 C GLU A 46 1.093 -6.060 -2.712 1.00 0.00 C ATOM 463 O GLU A 46 1.349 -4.909 -2.358 1.00 0.00 O ATOM 464 CB GLU A 46 -0.758 -7.260 -3.934 1.00 0.00 C ATOM 465 CG GLU A 46 -1.517 -6.336 -4.872 1.00 0.00 C ATOM 466 CD GLU A 46 -2.009 -7.047 -6.118 1.00 0.00 C ATOM 467 OE1 GLU A 46 -1.163 -7.549 -6.888 1.00 0.00 O ATOM 468 OE2 GLU A 46 -3.240 -7.102 -6.323 1.00 0.00 O ATOM 0 H GLU A 46 -1.072 -4.675 -2.656 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.338 -7.402 -1.846 1.00 0.00 H new ATOM 0 HB2 GLU A 46 0.128 -7.630 -4.450 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.384 -8.125 -3.715 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.368 -5.906 -4.343 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -0.871 -5.508 -5.162 1.00 0.00 H new ATOM 577 N GLY A 53 8.301 -2.159 -8.697 1.00 0.00 N ATOM 578 CA GLY A 53 8.380 -0.721 -8.566 1.00 0.00 C ATOM 579 C GLY A 53 7.073 -0.078 -8.159 1.00 0.00 C ATOM 580 O GLY A 53 7.013 1.131 -7.977 1.00 0.00 O ATOM 0 HA2 GLY A 53 9.143 -0.473 -7.828 1.00 0.00 H new ATOM 0 HA3 GLY A 53 8.705 -0.295 -9.515 1.00 0.00 H new ATOM 584 N TRP A 54 6.023 -0.880 -8.057 1.00 0.00 N ATOM 585 CA TRP A 54 4.704 -0.401 -7.704 1.00 0.00 C ATOM 586 C TRP A 54 4.259 -0.831 -6.298 1.00 0.00 C ATOM 587 O TRP A 54 4.811 -1.764 -5.715 1.00 0.00 O ATOM 588 CB TRP A 54 3.706 -0.884 -8.751 1.00 0.00 C ATOM 589 CG TRP A 54 3.076 -2.216 -8.453 1.00 0.00 C ATOM 590 CD1 TRP A 54 3.670 -3.300 -7.879 1.00 0.00 C ATOM 591 CD2 TRP A 54 1.723 -2.574 -8.693 1.00 0.00 C ATOM 592 NE1 TRP A 54 2.757 -4.327 -7.764 1.00 0.00 N ATOM 593 CE2 TRP A 54 1.552 -3.901 -8.261 1.00 0.00 C ATOM 594 CE3 TRP A 54 0.647 -1.894 -9.239 1.00 0.00 C ATOM 595 CZ2 TRP A 54 0.332 -4.562 -8.366 1.00 0.00 C ATOM 596 CZ3 TRP A 54 -0.567 -2.544 -9.345 1.00 0.00 C ATOM 597 CH2 TRP A 54 -0.717 -3.869 -8.910 1.00 0.00 C ATOM 0 H TRP A 54 6.067 -1.886 -8.219 1.00 0.00 H new ATOM 0 HA TRP A 54 4.742 0.688 -7.686 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.917 -0.139 -8.852 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.212 -0.944 -9.715 1.00 0.00 H new ATOM 0 HD1 TRP A 54 4.701 -3.348 -7.562 1.00 0.00 H new ATOM 0 HE1 TRP A 54 2.946 -5.250 -7.374 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.755 -0.874 -9.576 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.217 -5.582 -8.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.413 -2.024 -9.769 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.678 -4.352 -9.006 1.00 0.00 H new ATOM 608 N CYS A 55 3.225 -0.157 -5.789 1.00 0.00 N ATOM 609 CA CYS A 55 2.664 -0.476 -4.488 1.00 0.00 C ATOM 610 C CYS A 55 1.217 -0.007 -4.407 1.00 0.00 C ATOM 611 O CYS A 55 0.792 0.891 -5.128 1.00 0.00 O ATOM 612 CB CYS A 55 3.481 0.148 -3.369 1.00 0.00 C ATOM 613 SG CYS A 55 4.616 -0.996 -2.550 1.00 0.00 S ATOM 0 H CYS A 55 2.762 0.616 -6.267 1.00 0.00 H new ATOM 0 HA CYS A 55 2.694 -1.559 -4.365 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.054 0.982 -3.775 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.800 0.561 -2.625 1.00 0.00 H new ATOM 0 HG CYS A 55 5.148 -1.787 -3.434 1.00 0.00 H new ATOM 619 N LEU A 56 0.459 -0.648 -3.546 1.00 0.00 N ATOM 620 CA LEU A 56 -0.946 -0.339 -3.377 1.00 0.00 C ATOM 621 C LEU A 56 -1.242 0.238 -2.002 1.00 0.00 C ATOM 622 O LEU A 56 -0.446 0.090 -1.076 1.00 0.00 O ATOM 623 CB LEU A 56 -1.750 -1.603 -3.598 1.00 0.00 C ATOM 624 CG LEU A 56 -1.982 -1.999 -5.062 1.00 0.00 C ATOM 625 CD1 LEU A 56 -0.760 -1.698 -5.932 1.00 0.00 C ATOM 626 CD2 LEU A 56 -2.322 -3.473 -5.143 1.00 0.00 C ATOM 0 H LEU A 56 0.797 -1.398 -2.943 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.224 0.421 -4.107 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.243 -2.426 -3.095 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.720 -1.483 -3.116 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.813 -1.405 -5.442 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -0.965 -1.993 -6.961 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.542 -0.631 -5.897 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.099 -2.256 -5.559 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.486 -3.752 -6.184 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.498 -4.059 -4.736 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.226 -3.670 -4.567 1.00 0.00 H new ATOM 638 N VAL A 57 -2.380 0.920 -1.880 1.00 0.00 N ATOM 639 CA VAL A 57 -2.763 1.533 -0.616 1.00 0.00 C ATOM 640 C VAL A 57 -4.261 1.320 -0.313 1.00 0.00 C ATOM 641 O VAL A 57 -5.113 1.662 -1.119 1.00 0.00 O ATOM 642 CB VAL A 57 -2.429 3.055 -0.623 1.00 0.00 C ATOM 643 CG1 VAL A 57 -1.005 3.292 -0.128 1.00 0.00 C ATOM 644 CG2 VAL A 57 -2.623 3.672 -2.001 1.00 0.00 C ATOM 0 H VAL A 57 -3.047 1.060 -2.639 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.188 1.046 0.172 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.126 3.546 0.056 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.789 4.360 -0.140 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.905 2.913 0.889 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.302 2.773 -0.779 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.379 4.734 -1.962 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -1.968 3.176 -2.717 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.660 3.549 -2.312 1.00 0.00 H new ATOM 816 N GLY A 68 -6.204 2.019 -3.361 1.00 0.00 N ATOM 817 CA GLY A 68 -5.418 2.917 -4.187 1.00 0.00 C ATOM 818 C GLY A 68 -4.217 2.253 -4.824 1.00 0.00 C ATOM 819 O GLY A 68 -3.692 1.267 -4.306 1.00 0.00 O ATOM 0 HA2 GLY A 68 -6.054 3.328 -4.971 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.080 3.756 -3.578 1.00 0.00 H new ATOM 823 N LEU A 69 -3.783 2.801 -5.954 1.00 0.00 N ATOM 824 CA LEU A 69 -2.640 2.268 -6.676 1.00 0.00 C ATOM 825 C LEU A 69 -1.670 3.366 -7.089 1.00 0.00 C ATOM 826 O LEU A 69 -2.067 4.396 -7.635 1.00 0.00 O ATOM 827 CB LEU A 69 -3.108 1.491 -7.901 1.00 0.00 C ATOM 828 CG LEU A 69 -3.333 0.008 -7.648 1.00 0.00 C ATOM 829 CD1 LEU A 69 -4.610 -0.208 -6.850 1.00 0.00 C ATOM 830 CD2 LEU A 69 -3.382 -0.755 -8.960 1.00 0.00 C ATOM 0 H LEU A 69 -4.210 3.619 -6.389 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.109 1.595 -6.003 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -4.037 1.931 -8.264 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -2.369 1.605 -8.694 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.496 -0.374 -7.063 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.756 -1.274 -6.678 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.532 0.307 -5.892 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -5.459 0.189 -7.407 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.544 -1.814 -8.759 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -4.199 -0.373 -9.573 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -2.439 -0.626 -9.491 1.00 0.00 H new ATOM 842 N VAL A 70 -0.395 3.122 -6.828 1.00 0.00 N ATOM 843 CA VAL A 70 0.668 4.057 -7.163 1.00 0.00 C ATOM 844 C VAL A 70 1.983 3.300 -7.194 1.00 0.00 C ATOM 845 O VAL A 70 2.019 2.127 -6.825 1.00 0.00 O ATOM 846 CB VAL A 70 0.771 5.233 -6.156 1.00 0.00 C ATOM 847 CG1 VAL A 70 0.027 6.450 -6.681 1.00 0.00 C ATOM 848 CG2 VAL A 70 0.256 4.841 -4.772 1.00 0.00 C ATOM 0 H VAL A 70 -0.067 2.268 -6.377 1.00 0.00 H new ATOM 0 HA VAL A 70 0.439 4.492 -8.136 1.00 0.00 H new ATOM 0 HB VAL A 70 1.826 5.486 -6.051 1.00 0.00 H new ATOM 0 HG11 VAL A 70 0.110 7.265 -5.962 1.00 0.00 H new ATOM 0 HG12 VAL A 70 0.461 6.759 -7.632 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -1.024 6.199 -6.826 1.00 0.00 H new ATOM 0 HG21 VAL A 70 0.345 5.692 -4.096 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -0.790 4.543 -4.844 1.00 0.00 H new ATOM 0 HG23 VAL A 70 0.845 4.008 -4.387 1.00 0.00 H new ATOM 858 N PRO A 71 3.090 3.922 -7.619 1.00 0.00 N ATOM 859 CA PRO A 71 4.351 3.240 -7.652 1.00 0.00 C ATOM 860 C PRO A 71 5.094 3.360 -6.331 1.00 0.00 C ATOM 861 O PRO A 71 4.857 4.276 -5.548 1.00 0.00 O ATOM 862 CB PRO A 71 5.105 3.922 -8.779 1.00 0.00 C ATOM 863 CG PRO A 71 4.504 5.293 -8.893 1.00 0.00 C ATOM 864 CD PRO A 71 3.217 5.302 -8.087 1.00 0.00 C ATOM 0 HA PRO A 71 4.238 2.168 -7.812 1.00 0.00 H new ATOM 0 HB2 PRO A 71 6.171 3.978 -8.560 1.00 0.00 H new ATOM 0 HB3 PRO A 71 5.000 3.369 -9.712 1.00 0.00 H new ATOM 0 HG2 PRO A 71 5.196 6.046 -8.517 1.00 0.00 H new ATOM 0 HG3 PRO A 71 4.304 5.537 -9.936 1.00 0.00 H new ATOM 0 HD2 PRO A 71 3.271 6.004 -7.255 1.00 0.00 H new ATOM 0 HD3 PRO A 71 2.364 5.597 -8.698 1.00 0.00 H new ATOM 872 N SER A 72 5.987 2.412 -6.093 1.00 0.00 N ATOM 873 CA SER A 72 6.791 2.356 -4.876 1.00 0.00 C ATOM 874 C SER A 72 7.378 3.722 -4.513 1.00 0.00 C ATOM 875 O SER A 72 7.616 4.014 -3.344 1.00 0.00 O ATOM 876 CB SER A 72 7.917 1.334 -5.060 1.00 0.00 C ATOM 877 OG SER A 72 8.976 1.553 -4.143 1.00 0.00 O ATOM 0 H SER A 72 6.178 1.651 -6.744 1.00 0.00 H new ATOM 0 HA SER A 72 6.141 2.054 -4.055 1.00 0.00 H new ATOM 0 HB2 SER A 72 7.521 0.327 -4.926 1.00 0.00 H new ATOM 0 HB3 SER A 72 8.299 1.393 -6.079 1.00 0.00 H new ATOM 0 HG SER A 72 9.677 0.883 -4.286 1.00 0.00 H new ATOM 883 N SER A 73 7.608 4.557 -5.519 1.00 0.00 N ATOM 884 CA SER A 73 8.162 5.887 -5.288 1.00 0.00 C ATOM 885 C SER A 73 7.270 6.689 -4.343 1.00 0.00 C ATOM 886 O SER A 73 7.747 7.546 -3.600 1.00 0.00 O ATOM 887 CB SER A 73 8.322 6.634 -6.613 1.00 0.00 C ATOM 888 OG SER A 73 9.499 7.423 -6.615 1.00 0.00 O ATOM 0 H SER A 73 7.421 4.339 -6.498 1.00 0.00 H new ATOM 0 HA SER A 73 9.142 5.771 -4.825 1.00 0.00 H new ATOM 0 HB2 SER A 73 8.358 5.919 -7.435 1.00 0.00 H new ATOM 0 HB3 SER A 73 7.454 7.271 -6.782 1.00 0.00 H new ATOM 0 HG SER A 73 9.579 7.889 -7.473 1.00 0.00 H new ATOM 894 N THR A 74 5.970 6.409 -4.388 1.00 0.00 N ATOM 895 CA THR A 74 4.999 7.100 -3.555 1.00 0.00 C ATOM 896 C THR A 74 4.505 6.210 -2.420 1.00 0.00 C ATOM 897 O THR A 74 3.594 6.593 -1.697 1.00 0.00 O ATOM 898 CB THR A 74 3.812 7.532 -4.415 1.00 0.00 C ATOM 899 OG1 THR A 74 2.773 6.566 -4.401 1.00 0.00 O ATOM 900 CG2 THR A 74 4.189 7.771 -5.853 1.00 0.00 C ATOM 0 H THR A 74 5.565 5.701 -5.000 1.00 0.00 H new ATOM 0 HA THR A 74 5.485 7.971 -3.116 1.00 0.00 H new ATOM 0 HB THR A 74 3.470 8.467 -3.971 1.00 0.00 H new ATOM 0 HG1 THR A 74 2.239 6.671 -3.586 1.00 0.00 H new ATOM 0 HG21 THR A 74 3.306 8.075 -6.415 1.00 0.00 H new ATOM 0 HG22 THR A 74 4.942 8.558 -5.906 1.00 0.00 H new ATOM 0 HG23 THR A 74 4.593 6.853 -6.281 1.00 0.00 H new ATOM 908 N LEU A 75 5.084 5.023 -2.282 1.00 0.00 N ATOM 909 CA LEU A 75 4.684 4.094 -1.253 1.00 0.00 C ATOM 910 C LEU A 75 5.901 3.472 -0.587 1.00 0.00 C ATOM 911 O LEU A 75 6.824 3.009 -1.250 1.00 0.00 O ATOM 912 CB LEU A 75 3.825 2.996 -1.857 1.00 0.00 C ATOM 913 CG LEU A 75 2.575 3.480 -2.606 1.00 0.00 C ATOM 914 CD1 LEU A 75 2.734 3.297 -4.114 1.00 0.00 C ATOM 915 CD2 LEU A 75 1.325 2.756 -2.106 1.00 0.00 C ATOM 0 H LEU A 75 5.839 4.687 -2.880 1.00 0.00 H new ATOM 0 HA LEU A 75 4.112 4.639 -0.502 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.438 2.414 -2.545 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.513 2.321 -1.060 1.00 0.00 H new ATOM 0 HG LEU A 75 2.457 4.545 -2.404 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.834 3.648 -4.620 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.593 3.871 -4.462 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.888 2.241 -4.338 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.453 3.116 -2.652 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.437 1.684 -2.267 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.193 2.951 -1.042 1.00 0.00 H new