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 -16:sc= 0.0138 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.897 X(o=-0.9,f=-0.9) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= 0.0251 K(o=0.025,f=-0.71) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0222 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0688 USER MOD Single : A 37 GLN : amide:sc= -0.0231 X(o=-0.023,f=-0.21) USER MOD Single : A 40 GLN : amide:sc= -1.13 K(o=-1.1,f=-2!) USER MOD Single : A 41 THR OG1 : rot -120:sc= -2.09 USER MOD Single : A 55 CYS SG : rot 180:sc= -0.267 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0.101 USER MOD Single : A 74 THR OG1 : rot 150:sc= -1.14 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 17 -2.484 -8.077 3.571 1.00 0.00 N ATOM 27 CA CYS A 17 -2.529 -6.632 3.740 1.00 0.00 C ATOM 28 C CYS A 17 -1.432 -6.176 4.686 1.00 0.00 C ATOM 29 O CYS A 17 -1.285 -6.710 5.785 1.00 0.00 O ATOM 30 CB CYS A 17 -3.894 -6.172 4.263 1.00 0.00 C ATOM 31 SG CYS A 17 -4.664 -7.288 5.465 1.00 0.00 S ATOM 0 HA CYS A 17 -2.370 -6.179 2.761 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.779 -5.190 4.722 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.570 -6.051 3.416 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.082 -8.449 5.414 1.00 0.00 H new ATOM 37 N GLU A 18 -0.667 -5.185 4.257 1.00 0.00 N ATOM 38 CA GLU A 18 0.414 -4.654 5.073 1.00 0.00 C ATOM 39 C GLU A 18 0.294 -3.150 5.181 1.00 0.00 C ATOM 40 O GLU A 18 -0.165 -2.496 4.257 1.00 0.00 O ATOM 41 CB GLU A 18 1.775 -5.031 4.486 1.00 0.00 C ATOM 42 CG GLU A 18 2.957 -4.488 5.275 1.00 0.00 C ATOM 43 CD GLU A 18 3.030 -5.056 6.680 1.00 0.00 C ATOM 44 OE1 GLU A 18 3.021 -6.297 6.819 1.00 0.00 O ATOM 45 OE2 GLU A 18 3.096 -4.259 7.639 1.00 0.00 O ATOM 0 H GLU A 18 -0.774 -4.732 3.349 1.00 0.00 H new ATOM 0 HA GLU A 18 0.337 -5.090 6.069 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.851 -6.117 4.438 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.833 -4.662 3.462 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.881 -4.720 4.745 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.885 -3.402 5.329 1.00 0.00 H new ATOM 52 N LEU A 19 0.716 -2.606 6.304 1.00 0.00 N ATOM 53 CA LEU A 19 0.651 -1.161 6.504 1.00 0.00 C ATOM 54 C LEU A 19 1.790 -0.478 5.767 1.00 0.00 C ATOM 55 O LEU A 19 2.951 -0.874 5.877 1.00 0.00 O ATOM 56 CB LEU A 19 0.686 -0.770 7.985 1.00 0.00 C ATOM 57 CG LEU A 19 0.216 -1.837 8.975 1.00 0.00 C ATOM 58 CD1 LEU A 19 0.106 -1.252 10.374 1.00 0.00 C ATOM 59 CD2 LEU A 19 -1.116 -2.430 8.538 1.00 0.00 C ATOM 0 H LEU A 19 1.105 -3.130 7.088 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.305 -0.828 6.101 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.708 -0.490 8.242 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.069 0.118 8.120 1.00 0.00 H new ATOM 0 HG LEU A 19 0.956 -2.637 8.991 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.230 -2.024 11.066 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.080 -0.880 10.690 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.612 -0.432 10.370 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.431 -3.186 9.257 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.867 -1.641 8.489 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.006 -2.887 7.555 1.00 0.00 H new ATOM 71 N THR A 20 1.437 0.542 5.009 1.00 0.00 N ATOM 72 CA THR A 20 2.407 1.297 4.233 1.00 0.00 C ATOM 73 C THR A 20 2.092 2.784 4.279 1.00 0.00 C ATOM 74 O THR A 20 0.939 3.181 4.449 1.00 0.00 O ATOM 75 CB THR A 20 2.427 0.809 2.782 1.00 0.00 C ATOM 76 OG1 THR A 20 3.434 1.477 2.042 1.00 0.00 O ATOM 77 CG2 THR A 20 1.112 1.019 2.061 1.00 0.00 C ATOM 0 H THR A 20 0.476 0.871 4.912 1.00 0.00 H new ATOM 0 HA THR A 20 3.392 1.137 4.672 1.00 0.00 H new ATOM 0 HB THR A 20 2.624 -0.261 2.840 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.432 1.150 1.118 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.195 0.651 1.038 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.322 0.475 2.579 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.871 2.082 2.046 1.00 0.00 H new ATOM 85 N VAL A 21 3.121 3.601 4.116 1.00 0.00 N ATOM 86 CA VAL A 21 2.962 5.042 4.124 1.00 0.00 C ATOM 87 C VAL A 21 3.382 5.614 2.783 1.00 0.00 C ATOM 88 O VAL A 21 4.382 5.190 2.205 1.00 0.00 O ATOM 89 CB VAL A 21 3.793 5.709 5.237 1.00 0.00 C ATOM 90 CG1 VAL A 21 3.089 5.593 6.579 1.00 0.00 C ATOM 91 CG2 VAL A 21 5.195 5.118 5.310 1.00 0.00 C ATOM 0 H VAL A 21 4.081 3.285 3.976 1.00 0.00 H new ATOM 0 HA VAL A 21 1.909 5.251 4.314 1.00 0.00 H new ATOM 0 HB VAL A 21 3.890 6.767 4.991 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.694 6.071 7.350 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.117 6.084 6.524 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.950 4.541 6.827 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.756 5.610 6.105 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.129 4.050 5.519 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.704 5.271 4.358 1.00 0.00 H new ATOM 101 N VAL A 22 2.616 6.567 2.283 1.00 0.00 N ATOM 102 CA VAL A 22 2.920 7.174 1.006 1.00 0.00 C ATOM 103 C VAL A 22 4.032 8.202 1.135 1.00 0.00 C ATOM 104 O VAL A 22 3.994 9.073 2.003 1.00 0.00 O ATOM 105 CB VAL A 22 1.688 7.832 0.351 1.00 0.00 C ATOM 106 CG1 VAL A 22 0.978 6.836 -0.545 1.00 0.00 C ATOM 107 CG2 VAL A 22 0.729 8.421 1.380 1.00 0.00 C ATOM 0 H VAL A 22 1.782 6.934 2.742 1.00 0.00 H new ATOM 0 HA VAL A 22 3.250 6.361 0.359 1.00 0.00 H new ATOM 0 HB VAL A 22 2.044 8.664 -0.256 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.110 7.312 -1.002 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.660 6.498 -1.326 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.653 5.981 0.047 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.121 8.872 0.869 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.376 7.631 2.043 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.246 9.182 1.965 1.00 0.00 H new ATOM 117 N LEU A 23 5.025 8.086 0.266 1.00 0.00 N ATOM 118 CA LEU A 23 6.156 8.992 0.280 1.00 0.00 C ATOM 119 C LEU A 23 5.839 10.302 -0.436 1.00 0.00 C ATOM 120 O LEU A 23 6.489 11.317 -0.195 1.00 0.00 O ATOM 121 CB LEU A 23 7.391 8.336 -0.354 1.00 0.00 C ATOM 122 CG LEU A 23 7.511 6.822 -0.156 1.00 0.00 C ATOM 123 CD1 LEU A 23 8.835 6.316 -0.708 1.00 0.00 C ATOM 124 CD2 LEU A 23 7.374 6.462 1.317 1.00 0.00 C ATOM 0 H LEU A 23 5.067 7.370 -0.459 1.00 0.00 H new ATOM 0 HA LEU A 23 6.371 9.219 1.324 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.382 8.545 -1.424 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.283 8.810 0.056 1.00 0.00 H new ATOM 0 HG LEU A 23 6.702 6.339 -0.704 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.903 5.238 -0.559 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.894 6.539 -1.773 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.657 6.807 -0.188 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.462 5.382 1.437 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.161 6.956 1.887 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.401 6.790 1.683 1.00 0.00 H new ATOM 136 N GLN A 24 4.853 10.278 -1.329 1.00 0.00 N ATOM 137 CA GLN A 24 4.477 11.464 -2.070 1.00 0.00 C ATOM 138 C GLN A 24 2.964 11.503 -2.291 1.00 0.00 C ATOM 139 O GLN A 24 2.319 10.457 -2.371 1.00 0.00 O ATOM 140 CB GLN A 24 5.253 11.487 -3.389 1.00 0.00 C ATOM 141 CG GLN A 24 4.726 10.571 -4.475 1.00 0.00 C ATOM 142 CD GLN A 24 5.059 11.068 -5.868 1.00 0.00 C ATOM 143 OE1 GLN A 24 4.168 11.341 -6.672 1.00 0.00 O ATOM 144 NE2 GLN A 24 6.349 11.189 -6.160 1.00 0.00 N ATOM 0 H GLN A 24 4.304 9.448 -1.552 1.00 0.00 H new ATOM 0 HA GLN A 24 4.733 12.358 -1.502 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.256 12.508 -3.770 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.290 11.220 -3.185 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.145 9.574 -4.339 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.645 10.479 -4.375 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.054 10.951 -5.463 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.634 11.520 -7.082 1.00 0.00 H new ATOM 153 N ASP A 25 2.400 12.702 -2.395 1.00 0.00 N ATOM 154 CA ASP A 25 0.960 12.831 -2.614 1.00 0.00 C ATOM 155 C ASP A 25 0.606 12.311 -3.998 1.00 0.00 C ATOM 156 O ASP A 25 1.388 12.424 -4.943 1.00 0.00 O ATOM 157 CB ASP A 25 0.430 14.274 -2.470 1.00 0.00 C ATOM 158 CG ASP A 25 1.432 15.276 -1.918 1.00 0.00 C ATOM 159 OD1 ASP A 25 2.550 15.362 -2.467 1.00 0.00 O ATOM 160 OD2 ASP A 25 1.095 15.973 -0.938 1.00 0.00 O ATOM 0 H ASP A 25 2.906 13.586 -2.333 1.00 0.00 H new ATOM 0 HA ASP A 25 0.482 12.241 -1.833 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.094 14.620 -3.447 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.444 14.261 -1.818 1.00 0.00 H new ATOM 165 N PHE A 26 -0.575 11.742 -4.098 1.00 0.00 N ATOM 166 CA PHE A 26 -1.063 11.192 -5.351 1.00 0.00 C ATOM 167 C PHE A 26 -2.554 11.375 -5.484 1.00 0.00 C ATOM 168 O PHE A 26 -3.266 11.470 -4.496 1.00 0.00 O ATOM 169 CB PHE A 26 -0.737 9.711 -5.472 1.00 0.00 C ATOM 170 CG PHE A 26 -1.009 9.156 -6.841 1.00 0.00 C ATOM 171 CD1 PHE A 26 -0.072 9.277 -7.852 1.00 0.00 C ATOM 172 CD2 PHE A 26 -2.207 8.510 -7.116 1.00 0.00 C ATOM 173 CE1 PHE A 26 -0.320 8.767 -9.112 1.00 0.00 C ATOM 174 CE2 PHE A 26 -2.459 7.998 -8.374 1.00 0.00 C ATOM 175 CZ PHE A 26 -1.515 8.126 -9.374 1.00 0.00 C ATOM 0 H PHE A 26 -1.225 11.646 -3.318 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.559 11.736 -6.150 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.313 9.555 -5.226 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.322 9.156 -4.739 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.865 9.776 -7.654 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.949 8.407 -6.338 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.420 8.870 -9.892 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.395 7.497 -8.576 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.711 7.726 -10.358 1.00 0.00 H new ATOM 185 N SER A 27 -3.019 11.416 -6.711 1.00 0.00 N ATOM 186 CA SER A 27 -4.414 11.557 -6.986 1.00 0.00 C ATOM 187 C SER A 27 -4.855 10.446 -7.929 1.00 0.00 C ATOM 188 O SER A 27 -4.144 10.105 -8.875 1.00 0.00 O ATOM 189 CB SER A 27 -4.663 12.909 -7.615 1.00 0.00 C ATOM 190 OG SER A 27 -3.530 13.355 -8.341 1.00 0.00 O ATOM 0 H SER A 27 -2.432 11.352 -7.543 1.00 0.00 H new ATOM 0 HA SER A 27 -4.987 11.485 -6.061 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.524 12.850 -8.281 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.909 13.634 -6.839 1.00 0.00 H new ATOM 0 HG SER A 27 -3.720 14.231 -8.738 1.00 0.00 H new ATOM 196 N ALA A 28 -6.009 9.870 -7.647 1.00 0.00 N ATOM 197 CA ALA A 28 -6.550 8.779 -8.433 1.00 0.00 C ATOM 198 C ALA A 28 -6.557 9.056 -9.929 1.00 0.00 C ATOM 199 O ALA A 28 -6.077 10.087 -10.401 1.00 0.00 O ATOM 200 CB ALA A 28 -7.957 8.471 -7.972 1.00 0.00 C ATOM 0 H ALA A 28 -6.599 10.148 -6.863 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.893 7.924 -8.274 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.362 7.650 -8.564 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -7.941 8.186 -6.920 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.583 9.354 -8.099 1.00 0.00 H new ATOM 206 N ALA A 29 -7.123 8.103 -10.666 1.00 0.00 N ATOM 207 CA ALA A 29 -7.227 8.183 -12.119 1.00 0.00 C ATOM 208 C ALA A 29 -7.761 6.871 -12.687 1.00 0.00 C ATOM 209 O ALA A 29 -8.436 6.860 -13.715 1.00 0.00 O ATOM 210 CB ALA A 29 -5.876 8.522 -12.751 1.00 0.00 C ATOM 0 H ALA A 29 -7.523 7.252 -10.270 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.926 8.984 -12.362 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.984 8.575 -13.834 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.529 9.484 -12.374 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.151 7.749 -12.496 1.00 0.00 H new ATOM 216 N HIS A 30 -7.447 5.761 -12.015 1.00 0.00 N ATOM 217 CA HIS A 30 -7.894 4.450 -12.467 1.00 0.00 C ATOM 218 C HIS A 30 -9.042 3.912 -11.611 1.00 0.00 C ATOM 219 O HIS A 30 -9.489 4.547 -10.651 1.00 0.00 O ATOM 220 CB HIS A 30 -6.732 3.456 -12.477 1.00 0.00 C ATOM 221 CG HIS A 30 -6.695 2.590 -13.697 1.00 0.00 C ATOM 222 ND1 HIS A 30 -7.108 1.273 -13.700 1.00 0.00 N ATOM 223 CD2 HIS A 30 -6.294 2.858 -14.963 1.00 0.00 C ATOM 224 CE1 HIS A 30 -6.960 0.770 -14.913 1.00 0.00 C ATOM 225 NE2 HIS A 30 -6.468 1.711 -15.697 1.00 0.00 N ATOM 0 H HIS A 30 -6.888 5.748 -11.162 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.267 4.570 -13.484 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.794 4.006 -12.403 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.800 2.822 -11.593 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.909 3.799 -15.327 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.201 -0.239 -15.212 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -6.252 1.603 -16.688 1.00 0.00 H new ATOM 234 N SER A 31 -9.514 2.729 -11.986 1.00 0.00 N ATOM 235 CA SER A 31 -10.625 2.055 -11.309 1.00 0.00 C ATOM 236 C SER A 31 -10.554 2.174 -9.787 1.00 0.00 C ATOM 237 O SER A 31 -11.285 2.959 -9.184 1.00 0.00 O ATOM 238 CB SER A 31 -10.664 0.579 -11.711 1.00 0.00 C ATOM 239 OG SER A 31 -11.340 0.402 -12.944 1.00 0.00 O ATOM 0 H SER A 31 -9.136 2.203 -12.774 1.00 0.00 H new ATOM 0 HA SER A 31 -11.539 2.556 -11.627 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.647 0.194 -11.792 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.163 0.000 -10.933 1.00 0.00 H new ATOM 0 HG SER A 31 -11.349 -0.550 -13.178 1.00 0.00 H new ATOM 245 N SER A 32 -9.685 1.384 -9.174 1.00 0.00 N ATOM 246 CA SER A 32 -9.544 1.397 -7.727 1.00 0.00 C ATOM 247 C SER A 32 -8.458 2.373 -7.277 1.00 0.00 C ATOM 248 O SER A 32 -7.655 2.048 -6.408 1.00 0.00 O ATOM 249 CB SER A 32 -9.232 -0.012 -7.217 1.00 0.00 C ATOM 250 OG SER A 32 -8.256 -0.645 -8.026 1.00 0.00 O ATOM 0 H SER A 32 -9.069 0.728 -9.655 1.00 0.00 H new ATOM 0 HA SER A 32 -10.490 1.733 -7.302 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.876 0.041 -6.188 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.144 -0.609 -7.209 1.00 0.00 H new ATOM 0 HG SER A 32 -8.074 -1.543 -7.677 1.00 0.00 H new ATOM 256 N GLU A 33 -8.437 3.567 -7.869 1.00 0.00 N ATOM 257 CA GLU A 33 -7.455 4.573 -7.515 1.00 0.00 C ATOM 258 C GLU A 33 -8.045 5.603 -6.565 1.00 0.00 C ATOM 259 O GLU A 33 -9.254 5.837 -6.558 1.00 0.00 O ATOM 260 CB GLU A 33 -6.956 5.267 -8.773 1.00 0.00 C ATOM 261 CG GLU A 33 -5.748 4.599 -9.365 1.00 0.00 C ATOM 262 CD GLU A 33 -4.719 5.579 -9.899 1.00 0.00 C ATOM 263 OE1 GLU A 33 -5.017 6.790 -9.950 1.00 0.00 O ATOM 264 OE2 GLU A 33 -3.613 5.132 -10.268 1.00 0.00 O ATOM 0 H GLU A 33 -9.092 3.855 -8.596 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.624 4.078 -7.012 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.755 5.285 -9.514 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.714 6.304 -8.539 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.281 3.971 -8.607 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.066 3.940 -10.173 1.00 0.00 H new ATOM 271 N LEU A 34 -7.184 6.226 -5.776 1.00 0.00 N ATOM 272 CA LEU A 34 -7.612 7.240 -4.837 1.00 0.00 C ATOM 273 C LEU A 34 -6.511 8.259 -4.587 1.00 0.00 C ATOM 274 O LEU A 34 -5.344 8.026 -4.905 1.00 0.00 O ATOM 275 CB LEU A 34 -8.058 6.613 -3.523 1.00 0.00 C ATOM 276 CG LEU A 34 -7.392 5.295 -3.130 1.00 0.00 C ATOM 277 CD1 LEU A 34 -6.031 5.541 -2.514 1.00 0.00 C ATOM 278 CD2 LEU A 34 -8.282 4.572 -2.144 1.00 0.00 C ATOM 0 H LEU A 34 -6.181 6.043 -5.771 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.463 7.758 -5.280 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.882 7.334 -2.725 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.134 6.449 -3.573 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.252 4.686 -4.023 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.577 4.588 -2.243 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.394 6.055 -3.233 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.141 6.157 -1.622 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.816 3.629 -1.857 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.423 5.192 -1.259 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.249 4.373 -2.605 1.00 0.00 H new ATOM 290 N SER A 35 -6.899 9.389 -4.018 1.00 0.00 N ATOM 291 CA SER A 35 -5.978 10.455 -3.718 1.00 0.00 C ATOM 292 C SER A 35 -5.370 10.270 -2.343 1.00 0.00 C ATOM 293 O SER A 35 -6.064 10.019 -1.358 1.00 0.00 O ATOM 294 CB SER A 35 -6.682 11.806 -3.806 1.00 0.00 C ATOM 295 OG SER A 35 -8.055 11.690 -3.480 1.00 0.00 O ATOM 0 H SER A 35 -7.864 9.586 -3.754 1.00 0.00 H new ATOM 0 HA SER A 35 -5.175 10.428 -4.455 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.203 12.513 -3.129 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.577 12.209 -4.814 1.00 0.00 H new ATOM 0 HG SER A 35 -8.482 12.570 -3.543 1.00 0.00 H new ATOM 301 N ILE A 36 -4.062 10.399 -2.301 1.00 0.00 N ATOM 302 CA ILE A 36 -3.305 10.256 -1.072 1.00 0.00 C ATOM 303 C ILE A 36 -2.332 11.412 -0.906 1.00 0.00 C ATOM 304 O ILE A 36 -2.074 12.167 -1.843 1.00 0.00 O ATOM 305 CB ILE A 36 -2.514 8.934 -1.050 1.00 0.00 C ATOM 306 CG1 ILE A 36 -1.637 8.830 -2.300 1.00 0.00 C ATOM 307 CG2 ILE A 36 -3.462 7.748 -0.960 1.00 0.00 C ATOM 308 CD1 ILE A 36 -0.212 9.287 -2.090 1.00 0.00 C ATOM 0 H ILE A 36 -3.490 10.607 -3.119 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.022 10.255 -0.251 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.871 8.922 -0.170 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.629 7.795 -2.641 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.085 9.425 -3.096 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.886 6.822 -0.946 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.052 7.823 -0.047 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.128 7.748 -1.823 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.345 9.182 -3.021 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -0.207 10.332 -1.780 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.256 8.677 -1.317 1.00 0.00 H new ATOM 320 N GLN A 37 -1.801 11.540 0.295 1.00 0.00 N ATOM 321 CA GLN A 37 -0.862 12.586 0.621 1.00 0.00 C ATOM 322 C GLN A 37 0.367 12.020 1.315 1.00 0.00 C ATOM 323 O GLN A 37 0.292 11.030 2.034 1.00 0.00 O ATOM 324 CB GLN A 37 -1.538 13.620 1.507 1.00 0.00 C ATOM 325 CG GLN A 37 -2.149 14.775 0.733 1.00 0.00 C ATOM 326 CD GLN A 37 -3.599 15.029 1.100 1.00 0.00 C ATOM 327 OE1 GLN A 37 -4.406 14.103 1.169 1.00 0.00 O ATOM 328 NE2 GLN A 37 -3.936 16.292 1.337 1.00 0.00 N ATOM 0 H GLN A 37 -2.013 10.916 1.073 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.535 13.060 -0.304 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.318 13.132 2.091 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.808 14.013 2.215 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.568 15.678 0.920 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.081 14.567 -0.335 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -3.234 17.029 1.268 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.897 16.525 1.588 1.00 0.00 H new ATOM 337 N VAL A 38 1.498 12.665 1.093 1.00 0.00 N ATOM 338 CA VAL A 38 2.757 12.240 1.687 1.00 0.00 C ATOM 339 C VAL A 38 2.710 12.303 3.216 1.00 0.00 C ATOM 340 O VAL A 38 2.529 13.375 3.793 1.00 0.00 O ATOM 341 CB VAL A 38 3.916 13.130 1.189 1.00 0.00 C ATOM 342 CG1 VAL A 38 3.642 14.589 1.514 1.00 0.00 C ATOM 343 CG2 VAL A 38 5.248 12.687 1.780 1.00 0.00 C ATOM 0 H VAL A 38 1.572 13.492 0.501 1.00 0.00 H new ATOM 0 HA VAL A 38 2.922 11.206 1.382 1.00 0.00 H new ATOM 0 HB VAL A 38 3.982 13.021 0.106 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.469 15.203 1.156 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.719 14.903 1.027 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.541 14.709 2.593 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.043 13.334 1.410 1.00 0.00 H new ATOM 0 HG22 VAL A 38 5.204 12.753 2.867 1.00 0.00 H new ATOM 0 HG23 VAL A 38 5.452 11.657 1.487 1.00 0.00 H new ATOM 353 N GLY A 39 2.913 11.158 3.868 1.00 0.00 N ATOM 354 CA GLY A 39 2.929 11.131 5.322 1.00 0.00 C ATOM 355 C GLY A 39 1.855 10.269 5.950 1.00 0.00 C ATOM 356 O GLY A 39 2.009 9.815 7.084 1.00 0.00 O ATOM 0 H GLY A 39 3.066 10.255 3.419 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.903 10.773 5.655 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.820 12.150 5.692 1.00 0.00 H new ATOM 360 N GLN A 40 0.763 10.055 5.238 1.00 0.00 N ATOM 361 CA GLN A 40 -0.326 9.262 5.762 1.00 0.00 C ATOM 362 C GLN A 40 -0.021 7.773 5.715 1.00 0.00 C ATOM 363 O GLN A 40 0.925 7.337 5.058 1.00 0.00 O ATOM 364 CB GLN A 40 -1.600 9.573 5.004 1.00 0.00 C ATOM 365 CG GLN A 40 -1.613 9.031 3.603 1.00 0.00 C ATOM 366 CD GLN A 40 -2.847 9.433 2.824 1.00 0.00 C ATOM 367 OE1 GLN A 40 -3.200 10.610 2.762 1.00 0.00 O ATOM 368 NE2 GLN A 40 -3.511 8.455 2.224 1.00 0.00 N ATOM 0 H GLN A 40 0.610 10.420 4.298 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.458 9.526 6.811 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.448 9.162 5.552 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.737 10.654 4.968 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.727 9.383 3.075 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.552 7.943 3.640 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.182 7.493 2.302 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.351 8.665 1.684 1.00 0.00 H new ATOM 377 N THR A 41 -0.845 6.998 6.407 1.00 0.00 N ATOM 378 CA THR A 41 -0.684 5.552 6.437 1.00 0.00 C ATOM 379 C THR A 41 -1.919 4.842 5.925 1.00 0.00 C ATOM 380 O THR A 41 -3.035 5.068 6.393 1.00 0.00 O ATOM 381 CB THR A 41 -0.371 5.016 7.848 1.00 0.00 C ATOM 382 OG1 THR A 41 0.934 5.388 8.251 1.00 0.00 O ATOM 383 CG2 THR A 41 -0.476 3.486 7.954 1.00 0.00 C ATOM 0 H THR A 41 -1.631 7.347 6.955 1.00 0.00 H new ATOM 0 HA THR A 41 0.164 5.345 5.785 1.00 0.00 H new ATOM 0 HB THR A 41 -1.124 5.461 8.498 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.464 4.583 8.428 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.243 3.175 8.972 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.489 3.172 7.701 1.00 0.00 H new ATOM 0 HG23 THR A 41 0.230 3.024 7.264 1.00 0.00 H new ATOM 391 N VAL A 42 -1.680 3.923 5.024 1.00 0.00 N ATOM 392 CA VAL A 42 -2.716 3.087 4.498 1.00 0.00 C ATOM 393 C VAL A 42 -2.099 1.730 4.171 1.00 0.00 C ATOM 394 O VAL A 42 -0.939 1.634 3.773 1.00 0.00 O ATOM 395 CB VAL A 42 -3.467 3.752 3.300 1.00 0.00 C ATOM 396 CG1 VAL A 42 -3.509 2.856 2.100 1.00 0.00 C ATOM 397 CG2 VAL A 42 -4.891 4.129 3.700 1.00 0.00 C ATOM 0 H VAL A 42 -0.755 3.737 4.636 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.500 2.941 5.241 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.911 4.651 3.036 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.040 3.357 1.290 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.492 2.628 1.781 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.026 1.931 2.355 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -5.397 4.591 2.852 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -5.433 3.233 4.002 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.861 4.833 4.532 1.00 0.00 H new ATOM 407 N GLU A 43 -2.877 0.695 4.394 1.00 0.00 N ATOM 408 CA GLU A 43 -2.423 -0.665 4.180 1.00 0.00 C ATOM 409 C GLU A 43 -2.432 -1.065 2.709 1.00 0.00 C ATOM 410 O GLU A 43 -3.457 -0.995 2.039 1.00 0.00 O ATOM 411 CB GLU A 43 -3.305 -1.629 4.969 1.00 0.00 C ATOM 412 CG GLU A 43 -4.758 -1.621 4.516 1.00 0.00 C ATOM 413 CD GLU A 43 -5.646 -2.490 5.386 1.00 0.00 C ATOM 414 OE1 GLU A 43 -5.109 -3.361 6.101 1.00 0.00 O ATOM 415 OE2 GLU A 43 -6.881 -2.299 5.351 1.00 0.00 O ATOM 0 H GLU A 43 -3.838 0.769 4.727 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.391 -0.716 4.526 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.906 -2.639 4.871 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.260 -1.370 6.027 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.133 -0.598 4.529 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.815 -1.968 3.484 1.00 0.00 H new ATOM 422 N LEU A 44 -1.274 -1.503 2.219 1.00 0.00 N ATOM 423 CA LEU A 44 -1.139 -1.936 0.848 1.00 0.00 C ATOM 424 C LEU A 44 -1.832 -3.261 0.617 1.00 0.00 C ATOM 425 O LEU A 44 -1.912 -4.115 1.514 1.00 0.00 O ATOM 426 CB LEU A 44 0.315 -2.040 0.418 1.00 0.00 C ATOM 427 CG LEU A 44 1.244 -2.841 1.333 1.00 0.00 C ATOM 428 CD1 LEU A 44 1.060 -4.331 1.097 1.00 0.00 C ATOM 429 CD2 LEU A 44 2.691 -2.439 1.094 1.00 0.00 C ATOM 0 H LEU A 44 -0.414 -1.564 2.764 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.620 -1.171 0.238 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.345 -2.488 -0.575 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.716 -1.031 0.325 1.00 0.00 H new ATOM 0 HG LEU A 44 0.990 -2.622 2.370 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.727 -4.889 1.754 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.027 -4.608 1.308 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.294 -4.567 0.059 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.342 -3.016 1.751 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.957 -2.636 0.055 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.813 -1.376 1.304 1.00 0.00 H new ATOM 441 N LEU A 45 -2.333 -3.400 -0.600 1.00 0.00 N ATOM 442 CA LEU A 45 -3.053 -4.594 -1.025 1.00 0.00 C ATOM 443 C LEU A 45 -2.098 -5.746 -1.331 1.00 0.00 C ATOM 444 O LEU A 45 -2.233 -6.833 -0.774 1.00 0.00 O ATOM 445 CB LEU A 45 -3.918 -4.287 -2.253 1.00 0.00 C ATOM 446 CG LEU A 45 -4.629 -2.926 -2.242 1.00 0.00 C ATOM 447 CD1 LEU A 45 -5.083 -2.543 -3.643 1.00 0.00 C ATOM 448 CD2 LEU A 45 -5.817 -2.954 -1.306 1.00 0.00 C ATOM 0 H LEU A 45 -2.253 -2.687 -1.325 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.697 -4.902 -0.201 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.288 -4.340 -3.141 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.671 -5.069 -2.349 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.919 -2.179 -1.888 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.584 -1.576 -3.611 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.217 -2.482 -4.302 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.774 -3.297 -4.021 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.308 -1.981 -1.312 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.522 -3.718 -1.635 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.479 -3.184 -0.296 1.00 0.00 H new ATOM 460 N GLU A 46 -1.133 -5.515 -2.219 1.00 0.00 N ATOM 461 CA GLU A 46 -0.178 -6.535 -2.581 1.00 0.00 C ATOM 462 C GLU A 46 1.219 -5.936 -2.692 1.00 0.00 C ATOM 463 O GLU A 46 1.436 -4.761 -2.395 1.00 0.00 O ATOM 464 CB GLU A 46 -0.575 -7.222 -3.900 1.00 0.00 C ATOM 465 CG GLU A 46 -1.351 -6.344 -4.872 1.00 0.00 C ATOM 466 CD GLU A 46 -1.756 -7.085 -6.130 1.00 0.00 C ATOM 467 OE1 GLU A 46 -1.040 -8.031 -6.520 1.00 0.00 O ATOM 468 OE2 GLU A 46 -2.792 -6.720 -6.727 1.00 0.00 O ATOM 0 H GLU A 46 -1.000 -4.624 -2.697 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.175 -7.291 -1.796 1.00 0.00 H new ATOM 0 HB2 GLU A 46 0.329 -7.576 -4.395 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.176 -8.101 -3.668 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.243 -5.961 -4.377 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -0.742 -5.482 -5.143 1.00 0.00 H new ATOM 577 N GLY A 53 8.498 -2.114 -8.403 1.00 0.00 N ATOM 578 CA GLY A 53 8.556 -0.672 -8.341 1.00 0.00 C ATOM 579 C GLY A 53 7.233 -0.042 -7.975 1.00 0.00 C ATOM 580 O GLY A 53 7.169 1.154 -7.738 1.00 0.00 O ATOM 0 HA2 GLY A 53 9.308 -0.376 -7.610 1.00 0.00 H new ATOM 0 HA3 GLY A 53 8.881 -0.285 -9.307 1.00 0.00 H new ATOM 584 N TRP A 54 6.179 -0.845 -7.970 1.00 0.00 N ATOM 585 CA TRP A 54 4.839 -0.386 -7.662 1.00 0.00 C ATOM 586 C TRP A 54 4.358 -0.809 -6.262 1.00 0.00 C ATOM 587 O TRP A 54 4.904 -1.731 -5.656 1.00 0.00 O ATOM 588 CB TRP A 54 3.877 -0.904 -8.731 1.00 0.00 C ATOM 589 CG TRP A 54 3.251 -2.236 -8.423 1.00 0.00 C ATOM 590 CD1 TRP A 54 3.845 -3.306 -7.822 1.00 0.00 C ATOM 591 CD2 TRP A 54 1.906 -2.613 -8.682 1.00 0.00 C ATOM 592 NE1 TRP A 54 2.940 -4.339 -7.702 1.00 0.00 N ATOM 593 CE2 TRP A 54 1.741 -3.934 -8.230 1.00 0.00 C ATOM 594 CE3 TRP A 54 0.831 -1.955 -9.260 1.00 0.00 C ATOM 595 CZ2 TRP A 54 0.528 -4.609 -8.343 1.00 0.00 C ATOM 596 CZ3 TRP A 54 -0.374 -2.621 -9.375 1.00 0.00 C ATOM 597 CH2 TRP A 54 -0.517 -3.938 -8.918 1.00 0.00 C ATOM 0 H TRP A 54 6.234 -1.841 -8.182 1.00 0.00 H new ATOM 0 HA TRP A 54 4.859 0.704 -7.659 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.084 -0.170 -8.873 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.414 -0.980 -9.677 1.00 0.00 H new ATOM 0 HD1 TRP A 54 4.872 -3.339 -7.489 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.130 -5.252 -7.289 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.934 -0.940 -9.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.416 -5.624 -7.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.218 -2.119 -9.824 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.471 -4.433 -9.022 1.00 0.00 H new ATOM 608 N CYS A 55 3.294 -0.150 -5.792 1.00 0.00 N ATOM 609 CA CYS A 55 2.687 -0.476 -4.502 1.00 0.00 C ATOM 610 C CYS A 55 1.243 0.007 -4.451 1.00 0.00 C ATOM 611 O CYS A 55 0.840 0.906 -5.180 1.00 0.00 O ATOM 612 CB CYS A 55 3.475 0.091 -3.327 1.00 0.00 C ATOM 613 SG CYS A 55 3.961 -1.145 -2.101 1.00 0.00 S ATOM 0 H CYS A 55 2.836 0.614 -6.289 1.00 0.00 H new ATOM 0 HA CYS A 55 2.706 -1.562 -4.410 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.371 0.582 -3.707 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.875 0.857 -2.837 1.00 0.00 H new ATOM 0 HG CYS A 55 4.626 -0.569 -1.144 1.00 0.00 H new ATOM 619 N LEU A 56 0.466 -0.629 -3.607 1.00 0.00 N ATOM 620 CA LEU A 56 -0.943 -0.308 -3.469 1.00 0.00 C ATOM 621 C LEU A 56 -1.265 0.289 -2.109 1.00 0.00 C ATOM 622 O LEU A 56 -0.506 0.122 -1.155 1.00 0.00 O ATOM 623 CB LEU A 56 -1.745 -1.577 -3.683 1.00 0.00 C ATOM 624 CG LEU A 56 -1.949 -2.002 -5.143 1.00 0.00 C ATOM 625 CD1 LEU A 56 -0.729 -1.682 -6.008 1.00 0.00 C ATOM 626 CD2 LEU A 56 -2.252 -3.485 -5.208 1.00 0.00 C ATOM 0 H LEU A 56 0.786 -1.381 -2.997 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.203 0.444 -4.214 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.249 -2.391 -3.154 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.724 -1.447 -3.222 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.791 -1.434 -5.539 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -0.917 -2.000 -7.034 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.541 -0.608 -5.989 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.142 -2.210 -5.619 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.396 -3.782 -6.247 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.419 -4.045 -4.783 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.159 -3.696 -4.641 1.00 0.00 H new ATOM 638 N VAL A 57 -2.391 0.999 -2.020 1.00 0.00 N ATOM 639 CA VAL A 57 -2.786 1.617 -0.759 1.00 0.00 C ATOM 640 C VAL A 57 -4.289 1.448 -0.481 1.00 0.00 C ATOM 641 O VAL A 57 -5.118 1.907 -1.250 1.00 0.00 O ATOM 642 CB VAL A 57 -2.429 3.131 -0.756 1.00 0.00 C ATOM 643 CG1 VAL A 57 -1.014 3.346 -0.231 1.00 0.00 C ATOM 644 CG2 VAL A 57 -2.593 3.755 -2.132 1.00 0.00 C ATOM 0 H VAL A 57 -3.035 1.157 -2.795 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.233 1.108 0.031 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.130 3.631 -0.088 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.782 4.411 -0.236 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.942 2.964 0.787 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.305 2.817 -0.868 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.334 4.813 -2.085 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -1.936 3.251 -2.841 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.628 3.649 -2.458 1.00 0.00 H new ATOM 816 N GLY A 68 -6.217 1.891 -3.452 1.00 0.00 N ATOM 817 CA GLY A 68 -5.490 2.711 -4.409 1.00 0.00 C ATOM 818 C GLY A 68 -4.316 2.016 -5.063 1.00 0.00 C ATOM 819 O GLY A 68 -3.940 0.907 -4.681 1.00 0.00 O ATOM 0 HA2 GLY A 68 -6.180 3.040 -5.186 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.130 3.606 -3.902 1.00 0.00 H new ATOM 823 N LEU A 69 -3.737 2.687 -6.056 1.00 0.00 N ATOM 824 CA LEU A 69 -2.594 2.158 -6.787 1.00 0.00 C ATOM 825 C LEU A 69 -1.622 3.263 -7.179 1.00 0.00 C ATOM 826 O LEU A 69 -2.014 4.291 -7.731 1.00 0.00 O ATOM 827 CB LEU A 69 -3.062 1.416 -8.035 1.00 0.00 C ATOM 828 CG LEU A 69 -3.308 -0.071 -7.825 1.00 0.00 C ATOM 829 CD1 LEU A 69 -4.659 -0.309 -7.155 1.00 0.00 C ATOM 830 CD2 LEU A 69 -3.216 -0.813 -9.149 1.00 0.00 C ATOM 0 H LEU A 69 -4.046 3.606 -6.373 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.072 1.465 -6.127 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.982 1.877 -8.394 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -2.316 1.542 -8.819 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.536 -0.459 -7.161 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.812 -1.379 -7.015 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.677 0.190 -6.186 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -5.453 0.092 -7.785 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.394 -1.876 -8.984 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -3.965 -0.422 -9.838 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -2.223 -0.674 -9.576 1.00 0.00 H new ATOM 842 N VAL A 70 -0.349 3.027 -6.898 1.00 0.00 N ATOM 843 CA VAL A 70 0.708 3.976 -7.220 1.00 0.00 C ATOM 844 C VAL A 70 2.038 3.244 -7.224 1.00 0.00 C ATOM 845 O VAL A 70 2.089 2.065 -6.885 1.00 0.00 O ATOM 846 CB VAL A 70 0.774 5.171 -6.226 1.00 0.00 C ATOM 847 CG1 VAL A 70 0.184 6.419 -6.861 1.00 0.00 C ATOM 848 CG2 VAL A 70 0.070 4.866 -4.904 1.00 0.00 C ATOM 0 H VAL A 70 -0.020 2.176 -6.442 1.00 0.00 H new ATOM 0 HA VAL A 70 0.487 4.395 -8.202 1.00 0.00 H new ATOM 0 HB VAL A 70 1.826 5.344 -5.999 1.00 0.00 H new ATOM 0 HG11 VAL A 70 0.237 7.247 -6.154 1.00 0.00 H new ATOM 0 HG12 VAL A 70 0.748 6.672 -7.759 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -0.857 6.235 -7.127 1.00 0.00 H new ATOM 0 HG21 VAL A 70 0.144 5.731 -4.244 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -0.980 4.643 -5.094 1.00 0.00 H new ATOM 0 HG23 VAL A 70 0.543 4.006 -4.430 1.00 0.00 H new ATOM 858 N PRO A 71 3.144 3.900 -7.594 1.00 0.00 N ATOM 859 CA PRO A 71 4.423 3.251 -7.598 1.00 0.00 C ATOM 860 C PRO A 71 5.128 3.383 -6.257 1.00 0.00 C ATOM 861 O PRO A 71 4.871 4.308 -5.494 1.00 0.00 O ATOM 862 CB PRO A 71 5.183 3.965 -8.699 1.00 0.00 C ATOM 863 CG PRO A 71 4.582 5.340 -8.765 1.00 0.00 C ATOM 864 CD PRO A 71 3.256 5.296 -8.026 1.00 0.00 C ATOM 0 HA PRO A 71 4.345 2.177 -7.767 1.00 0.00 H new ATOM 0 HB2 PRO A 71 6.249 4.011 -8.475 1.00 0.00 H new ATOM 0 HB3 PRO A 71 5.079 3.444 -9.651 1.00 0.00 H new ATOM 0 HG2 PRO A 71 5.250 6.072 -8.311 1.00 0.00 H new ATOM 0 HG3 PRO A 71 4.433 5.644 -9.801 1.00 0.00 H new ATOM 0 HD2 PRO A 71 3.248 5.980 -7.177 1.00 0.00 H new ATOM 0 HD3 PRO A 71 2.427 5.582 -8.673 1.00 0.00 H new ATOM 872 N SER A 72 6.011 2.438 -5.983 1.00 0.00 N ATOM 873 CA SER A 72 6.779 2.397 -4.742 1.00 0.00 C ATOM 874 C SER A 72 7.357 3.766 -4.379 1.00 0.00 C ATOM 875 O SER A 72 7.564 4.071 -3.208 1.00 0.00 O ATOM 876 CB SER A 72 7.910 1.371 -4.873 1.00 0.00 C ATOM 877 OG SER A 72 8.924 1.589 -3.907 1.00 0.00 O ATOM 0 H SER A 72 6.220 1.669 -6.619 1.00 0.00 H new ATOM 0 HA SER A 72 6.101 2.106 -3.940 1.00 0.00 H new ATOM 0 HB2 SER A 72 7.506 0.365 -4.757 1.00 0.00 H new ATOM 0 HB3 SER A 72 8.340 1.428 -5.873 1.00 0.00 H new ATOM 0 HG SER A 72 9.630 0.918 -4.016 1.00 0.00 H new ATOM 883 N SER A 73 7.613 4.595 -5.386 1.00 0.00 N ATOM 884 CA SER A 73 8.156 5.927 -5.147 1.00 0.00 C ATOM 885 C SER A 73 7.228 6.729 -4.236 1.00 0.00 C ATOM 886 O SER A 73 7.674 7.592 -3.480 1.00 0.00 O ATOM 887 CB SER A 73 8.356 6.666 -6.471 1.00 0.00 C ATOM 888 OG SER A 73 8.521 5.755 -7.545 1.00 0.00 O ATOM 0 H SER A 73 7.455 4.370 -6.368 1.00 0.00 H new ATOM 0 HA SER A 73 9.122 5.819 -4.654 1.00 0.00 H new ATOM 0 HB2 SER A 73 7.498 7.310 -6.665 1.00 0.00 H new ATOM 0 HB3 SER A 73 9.231 7.313 -6.401 1.00 0.00 H new ATOM 0 HG SER A 73 8.645 6.253 -8.380 1.00 0.00 H new ATOM 894 N THR A 74 5.931 6.442 -4.328 1.00 0.00 N ATOM 895 CA THR A 74 4.924 7.128 -3.535 1.00 0.00 C ATOM 896 C THR A 74 4.367 6.221 -2.439 1.00 0.00 C ATOM 897 O THR A 74 3.404 6.583 -1.777 1.00 0.00 O ATOM 898 CB THR A 74 3.787 7.589 -4.450 1.00 0.00 C ATOM 899 OG1 THR A 74 2.716 6.660 -4.468 1.00 0.00 O ATOM 900 CG2 THR A 74 4.231 7.796 -5.875 1.00 0.00 C ATOM 0 H THR A 74 5.554 5.730 -4.953 1.00 0.00 H new ATOM 0 HA THR A 74 5.391 7.988 -3.056 1.00 0.00 H new ATOM 0 HB THR A 74 3.459 8.540 -4.031 1.00 0.00 H new ATOM 0 HG1 THR A 74 1.874 7.135 -4.626 1.00 0.00 H new ATOM 0 HG21 THR A 74 3.383 8.122 -6.477 1.00 0.00 H new ATOM 0 HG22 THR A 74 5.012 8.556 -5.906 1.00 0.00 H new ATOM 0 HG23 THR A 74 4.620 6.860 -6.274 1.00 0.00 H new ATOM 908 N LEU A 75 4.960 5.044 -2.267 1.00 0.00 N ATOM 909 CA LEU A 75 4.513 4.100 -1.270 1.00 0.00 C ATOM 910 C LEU A 75 5.702 3.476 -0.554 1.00 0.00 C ATOM 911 O LEU A 75 6.672 3.059 -1.177 1.00 0.00 O ATOM 912 CB LEU A 75 3.688 3.004 -1.928 1.00 0.00 C ATOM 913 CG LEU A 75 2.458 3.492 -2.707 1.00 0.00 C ATOM 914 CD1 LEU A 75 2.659 3.318 -4.210 1.00 0.00 C ATOM 915 CD2 LEU A 75 1.197 2.762 -2.248 1.00 0.00 C ATOM 0 H LEU A 75 5.759 4.726 -2.816 1.00 0.00 H new ATOM 0 HA LEU A 75 3.901 4.632 -0.542 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.331 2.446 -2.608 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.358 2.307 -1.157 1.00 0.00 H new ATOM 0 HG LEU A 75 2.333 4.555 -2.500 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.774 3.671 -4.739 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.527 3.895 -4.530 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.820 2.264 -4.436 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.340 3.125 -2.815 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.315 1.691 -2.415 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.035 2.948 -1.186 1.00 0.00 H new