USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 486 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.853 K(o=-0.85,f=-4!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -0.224 K(o=-0.22,f=-2.4!) USER MOD Single : A 15 THR OG1 : rot -100:sc= -0.678 USER MOD Single : A 18 THR OG1 : rot -66:sc= 0.822 USER MOD Single : A 21 MET CE :methyl 172:sc= -2.93 (180deg=-3.52) USER MOD Single : A 22 MET CE :methyl -141:sc= -0.884 (180deg=-2.31!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.713 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl 138:sc= -0.0593 (180deg=-0.207) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 46 ASN : amide:sc= -3.77 K(o=-3.8,f=-8!) USER MOD Single : A 53 THR OG1 : rot 84:sc= 1.16 USER MOD Single : A 54 THR OG1 : rot 180:sc=0.000597 USER MOD Single : A 56 MET CE :methyl 169:sc=-0.00495 (180deg=-0.0207) USER MOD Single : A 59 MET CE :methyl 137:sc= 0 (180deg=-0.499) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 80:sc= -1.61 USER MOD ----------------------------------------------------------------- ATOM 32 N ALA A 3 -9.338 -9.169 -3.765 1.00 0.00 N ATOM 33 CA ALA A 3 -8.744 -8.285 -2.765 1.00 0.00 C ATOM 34 C ALA A 3 -7.790 -7.296 -3.426 1.00 0.00 C ATOM 35 O ALA A 3 -7.264 -7.549 -4.510 1.00 0.00 O ATOM 36 CB ALA A 3 -7.974 -9.098 -1.721 1.00 0.00 C ATOM 0 HA ALA A 3 -9.552 -7.740 -2.277 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.538 -8.424 -0.984 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.655 -9.789 -1.223 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.180 -9.661 -2.212 1.00 0.00 H new ATOM 42 N SER A 4 -7.574 -6.166 -2.759 1.00 0.00 N ATOM 43 CA SER A 4 -6.679 -5.139 -3.289 1.00 0.00 C ATOM 44 C SER A 4 -5.483 -4.946 -2.363 1.00 0.00 C ATOM 45 O SER A 4 -5.288 -5.701 -1.411 1.00 0.00 O ATOM 46 CB SER A 4 -7.419 -3.809 -3.435 1.00 0.00 C ATOM 47 OG SER A 4 -8.802 -4.061 -3.653 1.00 0.00 O ATOM 0 H SER A 4 -8.000 -5.938 -1.861 1.00 0.00 H new ATOM 0 HA SER A 4 -6.330 -5.468 -4.268 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.285 -3.205 -2.538 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.006 -3.239 -4.267 1.00 0.00 H new ATOM 0 HG SER A 4 -9.279 -3.210 -3.745 1.00 0.00 H new ATOM 53 N VAL A 5 -4.684 -3.922 -2.653 1.00 0.00 N ATOM 54 CA VAL A 5 -3.505 -3.635 -1.839 1.00 0.00 C ATOM 55 C VAL A 5 -3.677 -2.307 -1.108 1.00 0.00 C ATOM 56 O VAL A 5 -3.238 -1.261 -1.582 1.00 0.00 O ATOM 57 CB VAL A 5 -2.250 -3.560 -2.715 1.00 0.00 C ATOM 58 CG1 VAL A 5 -1.009 -3.468 -1.824 1.00 0.00 C ATOM 59 CG2 VAL A 5 -2.156 -4.817 -3.583 1.00 0.00 C ATOM 0 H VAL A 5 -4.828 -3.284 -3.436 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.393 -4.441 -1.114 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.308 -2.678 -3.353 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.117 -3.415 -2.448 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -1.072 -2.574 -1.203 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.953 -4.350 -1.186 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.263 -4.763 -4.206 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.099 -5.698 -2.943 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.038 -4.887 -4.219 1.00 0.00 H new ATOM 69 N VAL A 6 -4.320 -2.362 0.055 1.00 0.00 N ATOM 70 CA VAL A 6 -4.544 -1.154 0.845 1.00 0.00 C ATOM 71 C VAL A 6 -3.382 -0.927 1.807 1.00 0.00 C ATOM 72 O VAL A 6 -2.711 -1.868 2.231 1.00 0.00 O ATOM 73 CB VAL A 6 -5.844 -1.268 1.646 1.00 0.00 C ATOM 74 CG1 VAL A 6 -6.146 0.067 2.334 1.00 0.00 C ATOM 75 CG2 VAL A 6 -6.993 -1.617 0.698 1.00 0.00 C ATOM 0 H VAL A 6 -4.691 -3.218 0.468 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.618 -0.311 0.158 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.736 -2.048 2.400 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.072 -0.018 2.903 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.328 0.322 3.008 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.253 0.848 1.581 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.920 -1.699 1.265 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.095 -0.834 -0.054 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.783 -2.567 0.206 1.00 0.00 H new ATOM 85 N ALA A 7 -3.153 0.338 2.147 1.00 0.00 N ATOM 86 CA ALA A 7 -2.070 0.689 3.061 1.00 0.00 C ATOM 87 C ALA A 7 -2.455 0.347 4.498 1.00 0.00 C ATOM 88 O ALA A 7 -3.503 0.765 4.992 1.00 0.00 O ATOM 89 CB ALA A 7 -1.757 2.183 2.972 1.00 0.00 C ATOM 0 H ALA A 7 -3.697 1.131 1.807 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.188 0.116 2.774 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.947 2.427 3.660 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.456 2.432 1.954 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.644 2.757 3.238 1.00 0.00 H new ATOM 95 N ASN A 8 -1.594 -0.418 5.163 1.00 0.00 N ATOM 96 CA ASN A 8 -1.851 -0.813 6.545 1.00 0.00 C ATOM 97 C ASN A 8 -1.026 0.038 7.506 1.00 0.00 C ATOM 98 O ASN A 8 -0.616 -0.425 8.571 1.00 0.00 O ATOM 99 CB ASN A 8 -1.498 -2.287 6.756 1.00 0.00 C ATOM 100 CG ASN A 8 -2.393 -2.876 7.839 1.00 0.00 C ATOM 101 OD1 ASN A 8 -3.588 -3.080 7.624 1.00 0.00 O ATOM 102 ND2 ASN A 8 -1.883 -3.164 9.006 1.00 0.00 N ATOM 0 H ASN A 8 -0.721 -0.774 4.773 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.912 -0.662 6.745 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.625 -2.839 5.825 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.451 -2.383 7.043 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -2.474 -3.557 9.738 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.893 -2.996 9.186 1.00 0.00 H new ATOM 109 N GLN A 9 -0.788 1.288 7.118 1.00 0.00 N ATOM 110 CA GLN A 9 -0.009 2.200 7.953 1.00 0.00 C ATOM 111 C GLN A 9 0.082 3.573 7.292 1.00 0.00 C ATOM 112 O GLN A 9 -0.199 3.726 6.104 1.00 0.00 O ATOM 113 CB GLN A 9 1.408 1.651 8.171 1.00 0.00 C ATOM 114 CG GLN A 9 1.854 1.929 9.610 1.00 0.00 C ATOM 115 CD GLN A 9 3.347 2.235 9.632 1.00 0.00 C ATOM 116 OE1 GLN A 9 4.173 1.327 9.719 1.00 0.00 O ATOM 117 NE2 GLN A 9 3.748 3.476 9.559 1.00 0.00 N ATOM 0 H GLN A 9 -1.119 1.690 6.241 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.511 2.292 8.916 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.427 0.579 7.975 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.100 2.116 7.469 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.294 2.770 10.019 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.640 1.066 10.241 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.064 4.229 9.487 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.745 3.692 9.574 1.00 0.00 H new ATOM 126 N LEU A 10 0.478 4.571 8.078 1.00 0.00 N ATOM 127 CA LEU A 10 0.605 5.931 7.559 1.00 0.00 C ATOM 128 C LEU A 10 1.816 6.038 6.639 1.00 0.00 C ATOM 129 O LEU A 10 2.951 6.172 7.096 1.00 0.00 O ATOM 130 CB LEU A 10 0.760 6.930 8.707 1.00 0.00 C ATOM 131 CG LEU A 10 0.666 8.356 8.160 1.00 0.00 C ATOM 132 CD1 LEU A 10 -0.747 8.608 7.630 1.00 0.00 C ATOM 133 CD2 LEU A 10 0.975 9.352 9.279 1.00 0.00 C ATOM 0 H LEU A 10 0.714 4.467 9.065 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.300 6.163 6.997 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.016 6.764 9.454 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.719 6.783 9.204 1.00 0.00 H new ATOM 0 HG LEU A 10 1.385 8.482 7.351 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.814 9.624 7.240 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.969 7.898 6.833 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.467 8.482 8.439 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.908 10.368 8.890 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.256 9.225 10.088 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.982 9.174 9.657 1.00 0.00 H new ATOM 145 N ILE A 11 1.560 5.976 5.336 1.00 0.00 N ATOM 146 CA ILE A 11 2.634 6.065 4.349 1.00 0.00 C ATOM 147 C ILE A 11 2.664 7.467 3.721 1.00 0.00 C ATOM 148 O ILE A 11 1.820 7.784 2.883 1.00 0.00 O ATOM 149 CB ILE A 11 2.423 5.032 3.238 1.00 0.00 C ATOM 150 CG1 ILE A 11 2.228 3.646 3.858 1.00 0.00 C ATOM 151 CG2 ILE A 11 3.648 5.009 2.321 1.00 0.00 C ATOM 152 CD1 ILE A 11 1.683 2.685 2.800 1.00 0.00 C ATOM 0 H ILE A 11 0.627 5.865 4.940 1.00 0.00 H new ATOM 0 HA ILE A 11 3.578 5.869 4.857 1.00 0.00 H new ATOM 0 HB ILE A 11 1.539 5.300 2.659 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.175 3.274 4.249 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.538 3.706 4.700 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.497 4.274 1.531 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.789 5.995 1.877 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.532 4.742 2.901 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.544 1.698 3.242 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.727 3.055 2.431 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.389 2.616 1.973 1.00 0.00 H new ATOM 164 N PRO A 12 3.625 8.329 4.106 1.00 0.00 N ATOM 165 CA PRO A 12 3.712 9.690 3.543 1.00 0.00 C ATOM 166 C PRO A 12 4.402 9.719 2.181 1.00 0.00 C ATOM 167 O PRO A 12 4.903 8.703 1.700 1.00 0.00 O ATOM 168 CB PRO A 12 4.545 10.422 4.588 1.00 0.00 C ATOM 169 CG PRO A 12 5.360 9.370 5.328 1.00 0.00 C ATOM 170 CD PRO A 12 4.674 8.019 5.107 1.00 0.00 C ATOM 0 HA PRO A 12 2.732 10.131 3.360 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.200 11.154 4.115 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.903 10.968 5.279 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.384 9.346 4.955 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.413 9.604 6.391 1.00 0.00 H new ATOM 0 HD2 PRO A 12 5.373 7.268 4.738 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.246 7.629 6.031 1.00 0.00 H new ATOM 178 N ILE A 13 4.419 10.899 1.566 1.00 0.00 N ATOM 179 CA ILE A 13 5.048 11.057 0.258 1.00 0.00 C ATOM 180 C ILE A 13 6.567 10.912 0.375 1.00 0.00 C ATOM 181 O ILE A 13 7.150 11.158 1.431 1.00 0.00 O ATOM 182 CB ILE A 13 4.691 12.427 -0.342 1.00 0.00 C ATOM 183 CG1 ILE A 13 5.277 12.528 -1.757 1.00 0.00 C ATOM 184 CG2 ILE A 13 5.247 13.558 0.542 1.00 0.00 C ATOM 185 CD1 ILE A 13 4.866 13.858 -2.397 1.00 0.00 C ATOM 0 H ILE A 13 4.009 11.751 1.948 1.00 0.00 H new ATOM 0 HA ILE A 13 4.674 10.276 -0.403 1.00 0.00 H new ATOM 0 HB ILE A 13 3.607 12.528 -0.389 1.00 0.00 H new ATOM 0 HG12 ILE A 13 6.364 12.454 -1.716 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.924 11.696 -2.367 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.987 14.522 0.105 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.817 13.484 1.541 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.331 13.470 0.607 1.00 0.00 H new ATOM 0 HD11 ILE A 13 5.285 13.923 -3.401 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.779 13.914 -2.453 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.241 14.684 -1.793 1.00 0.00 H new ATOM 197 N ASN A 14 7.196 10.509 -0.726 1.00 0.00 N ATOM 198 CA ASN A 14 8.648 10.331 -0.746 1.00 0.00 C ATOM 199 C ASN A 14 9.074 9.282 0.278 1.00 0.00 C ATOM 200 O ASN A 14 10.146 9.376 0.876 1.00 0.00 O ATOM 201 CB ASN A 14 9.355 11.652 -0.431 1.00 0.00 C ATOM 202 CG ASN A 14 9.476 12.480 -1.706 1.00 0.00 C ATOM 203 OD1 ASN A 14 9.514 11.933 -2.808 1.00 0.00 O ATOM 204 ND2 ASN A 14 9.542 13.781 -1.622 1.00 0.00 N ATOM 0 H ASN A 14 6.730 10.301 -1.609 1.00 0.00 H new ATOM 0 HA ASN A 14 8.930 9.997 -1.745 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.796 12.205 0.323 1.00 0.00 H new ATOM 0 HB3 ASN A 14 10.344 11.458 -0.016 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.625 14.343 -2.469 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.511 14.235 -0.709 1.00 0.00 H new ATOM 211 N THR A 15 8.220 8.281 0.470 1.00 0.00 N ATOM 212 CA THR A 15 8.514 7.214 1.423 1.00 0.00 C ATOM 213 C THR A 15 8.356 5.850 0.761 1.00 0.00 C ATOM 214 O THR A 15 7.348 5.573 0.110 1.00 0.00 O ATOM 215 CB THR A 15 7.574 7.297 2.627 1.00 0.00 C ATOM 216 OG1 THR A 15 7.582 8.622 3.141 1.00 0.00 O ATOM 217 CG2 THR A 15 8.042 6.324 3.710 1.00 0.00 C ATOM 0 H THR A 15 7.328 8.186 -0.015 1.00 0.00 H new ATOM 0 HA THR A 15 9.544 7.337 1.759 1.00 0.00 H new ATOM 0 HB THR A 15 6.563 7.033 2.318 1.00 0.00 H new ATOM 0 HG1 THR A 15 8.166 8.665 3.927 1.00 0.00 H new ATOM 0 HG21 THR A 15 7.372 6.384 4.567 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.035 5.308 3.314 1.00 0.00 H new ATOM 0 HG23 THR A 15 9.053 6.585 4.021 1.00 0.00 H new ATOM 225 N ALA A 16 9.363 5.000 0.934 1.00 0.00 N ATOM 226 CA ALA A 16 9.329 3.662 0.350 1.00 0.00 C ATOM 227 C ALA A 16 8.295 2.796 1.062 1.00 0.00 C ATOM 228 O ALA A 16 8.065 2.939 2.264 1.00 0.00 O ATOM 229 CB ALA A 16 10.701 2.994 0.461 1.00 0.00 C ATOM 0 H ALA A 16 10.206 5.210 1.469 1.00 0.00 H new ATOM 0 HA ALA A 16 9.058 3.761 -0.701 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.657 1.998 0.021 1.00 0.00 H new ATOM 0 HB2 ALA A 16 11.441 3.593 -0.069 1.00 0.00 H new ATOM 0 HB3 ALA A 16 10.983 2.915 1.511 1.00 0.00 H new ATOM 235 N LEU A 17 7.672 1.897 0.306 1.00 0.00 N ATOM 236 CA LEU A 17 6.661 1.010 0.873 1.00 0.00 C ATOM 237 C LEU A 17 7.312 -0.245 1.443 1.00 0.00 C ATOM 238 O LEU A 17 8.471 -0.546 1.157 1.00 0.00 O ATOM 239 CB LEU A 17 5.645 0.602 -0.197 1.00 0.00 C ATOM 240 CG LEU A 17 4.946 1.849 -0.741 1.00 0.00 C ATOM 241 CD1 LEU A 17 4.298 1.526 -2.088 1.00 0.00 C ATOM 242 CD2 LEU A 17 3.869 2.300 0.248 1.00 0.00 C ATOM 0 H LEU A 17 7.846 1.764 -0.690 1.00 0.00 H new ATOM 0 HA LEU A 17 6.151 1.549 1.671 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.147 0.072 -1.006 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.911 -0.084 0.226 1.00 0.00 H new ATOM 0 HG LEU A 17 5.677 2.647 -0.873 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.800 2.415 -2.475 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.065 1.204 -2.793 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.567 0.728 -1.958 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.370 3.189 -0.138 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.139 1.502 0.380 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.330 2.531 1.208 1.00 0.00 H new ATOM 254 N THR A 18 6.551 -0.976 2.253 1.00 0.00 N ATOM 255 CA THR A 18 7.061 -2.203 2.861 1.00 0.00 C ATOM 256 C THR A 18 5.919 -3.189 3.096 1.00 0.00 C ATOM 257 O THR A 18 4.792 -2.973 2.651 1.00 0.00 O ATOM 258 CB THR A 18 7.744 -1.899 4.197 1.00 0.00 C ATOM 259 OG1 THR A 18 6.770 -1.478 5.139 1.00 0.00 O ATOM 260 CG2 THR A 18 8.783 -0.794 4.004 1.00 0.00 C ATOM 0 H THR A 18 5.589 -0.744 2.502 1.00 0.00 H new ATOM 0 HA THR A 18 7.789 -2.642 2.178 1.00 0.00 H new ATOM 0 HB THR A 18 8.240 -2.798 4.564 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.391 -0.619 4.857 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.267 -0.580 4.957 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.531 -1.120 3.282 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.292 0.107 3.636 1.00 0.00 H new ATOM 268 N LEU A 19 6.225 -4.276 3.800 1.00 0.00 N ATOM 269 CA LEU A 19 5.216 -5.293 4.088 1.00 0.00 C ATOM 270 C LEU A 19 4.231 -4.786 5.138 1.00 0.00 C ATOM 271 O LEU A 19 3.018 -4.935 4.994 1.00 0.00 O ATOM 272 CB LEU A 19 5.877 -6.573 4.602 1.00 0.00 C ATOM 273 CG LEU A 19 6.362 -7.409 3.416 1.00 0.00 C ATOM 274 CD1 LEU A 19 7.727 -6.897 2.955 1.00 0.00 C ATOM 275 CD2 LEU A 19 6.484 -8.874 3.841 1.00 0.00 C ATOM 0 H LEU A 19 7.151 -4.475 4.178 1.00 0.00 H new ATOM 0 HA LEU A 19 4.682 -5.507 3.162 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.715 -6.326 5.253 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.168 -7.147 5.199 1.00 0.00 H new ATOM 0 HG LEU A 19 5.648 -7.326 2.597 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.073 -7.493 2.110 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.641 -5.853 2.652 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.442 -6.979 3.774 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.829 -9.470 2.996 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.198 -8.957 4.660 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.511 -9.240 4.170 1.00 0.00 H new ATOM 287 N VAL A 20 4.768 -4.185 6.196 1.00 0.00 N ATOM 288 CA VAL A 20 3.929 -3.658 7.269 1.00 0.00 C ATOM 289 C VAL A 20 3.046 -2.517 6.764 1.00 0.00 C ATOM 290 O VAL A 20 1.993 -2.233 7.334 1.00 0.00 O ATOM 291 CB VAL A 20 4.792 -3.147 8.424 1.00 0.00 C ATOM 292 CG1 VAL A 20 5.548 -4.317 9.054 1.00 0.00 C ATOM 293 CG2 VAL A 20 5.796 -2.120 7.895 1.00 0.00 C ATOM 0 H VAL A 20 5.770 -4.051 6.333 1.00 0.00 H new ATOM 0 HA VAL A 20 3.294 -4.472 7.620 1.00 0.00 H new ATOM 0 HB VAL A 20 4.153 -2.680 9.174 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.163 -3.952 9.877 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.835 -5.050 9.431 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.186 -4.784 8.304 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.411 -1.755 8.718 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.433 -2.588 7.145 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.259 -1.285 7.446 1.00 0.00 H new ATOM 303 N MET A 21 3.484 -1.860 5.689 1.00 0.00 N ATOM 304 CA MET A 21 2.721 -0.750 5.123 1.00 0.00 C ATOM 305 C MET A 21 1.835 -1.220 3.968 1.00 0.00 C ATOM 306 O MET A 21 1.483 -0.439 3.085 1.00 0.00 O ATOM 307 CB MET A 21 3.670 0.334 4.611 1.00 0.00 C ATOM 308 CG MET A 21 4.452 0.917 5.789 1.00 0.00 C ATOM 309 SD MET A 21 6.113 1.392 5.245 1.00 0.00 S ATOM 310 CE MET A 21 5.632 2.846 4.282 1.00 0.00 C ATOM 0 H MET A 21 4.352 -2.075 5.199 1.00 0.00 H new ATOM 0 HA MET A 21 2.087 -0.347 5.913 1.00 0.00 H new ATOM 0 HB2 MET A 21 4.357 -0.085 3.875 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.106 1.120 4.109 1.00 0.00 H new ATOM 0 HG2 MET A 21 3.929 1.784 6.191 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.518 0.184 6.593 1.00 0.00 H new ATOM 0 HE1 MET A 21 6.525 3.385 3.966 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.068 2.531 3.404 1.00 0.00 H new ATOM 0 HE3 MET A 21 5.012 3.500 4.895 1.00 0.00 H new ATOM 320 N MET A 22 1.474 -2.504 3.982 1.00 0.00 N ATOM 321 CA MET A 22 0.627 -3.056 2.929 1.00 0.00 C ATOM 322 C MET A 22 -0.216 -4.205 3.475 1.00 0.00 C ATOM 323 O MET A 22 0.177 -4.885 4.422 1.00 0.00 O ATOM 324 CB MET A 22 1.480 -3.569 1.766 1.00 0.00 C ATOM 325 CG MET A 22 1.997 -2.382 0.951 1.00 0.00 C ATOM 326 SD MET A 22 2.202 -2.877 -0.778 1.00 0.00 S ATOM 327 CE MET A 22 3.443 -4.165 -0.501 1.00 0.00 C ATOM 0 H MET A 22 1.751 -3.172 4.701 1.00 0.00 H new ATOM 0 HA MET A 22 -0.028 -2.261 2.571 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.317 -4.155 2.146 1.00 0.00 H new ATOM 0 HB3 MET A 22 0.889 -4.230 1.132 1.00 0.00 H new ATOM 0 HG2 MET A 22 1.299 -1.548 1.021 1.00 0.00 H new ATOM 0 HG3 MET A 22 2.948 -2.036 1.356 1.00 0.00 H new ATOM 0 HE1 MET A 22 4.184 -4.134 -1.299 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.934 -3.997 0.457 1.00 0.00 H new ATOM 0 HE3 MET A 22 2.959 -5.141 -0.494 1.00 0.00 H new ATOM 337 N ARG A 23 -1.380 -4.415 2.864 1.00 0.00 N ATOM 338 CA ARG A 23 -2.272 -5.487 3.297 1.00 0.00 C ATOM 339 C ARG A 23 -3.256 -5.843 2.188 1.00 0.00 C ATOM 340 O ARG A 23 -3.275 -5.218 1.128 1.00 0.00 O ATOM 341 CB ARG A 23 -3.053 -5.066 4.545 1.00 0.00 C ATOM 342 CG ARG A 23 -3.800 -3.758 4.267 1.00 0.00 C ATOM 343 CD ARG A 23 -5.104 -3.737 5.067 1.00 0.00 C ATOM 344 NE ARG A 23 -5.678 -2.394 5.081 1.00 0.00 N ATOM 345 CZ ARG A 23 -6.586 -2.047 5.989 1.00 0.00 C ATOM 346 NH1 ARG A 23 -7.506 -2.899 6.352 1.00 0.00 N ATOM 347 NH2 ARG A 23 -6.559 -0.854 6.518 1.00 0.00 N ATOM 0 H ARG A 23 -1.724 -3.864 2.077 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.660 -6.358 3.532 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.759 -5.847 4.825 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.372 -4.936 5.386 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.178 -2.906 4.542 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.013 -3.667 3.202 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.816 -4.438 4.631 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.916 -4.068 6.088 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.378 -1.712 4.384 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.529 -3.832 5.939 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.202 -2.632 7.048 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.841 -0.187 6.235 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.256 -0.589 7.214 1.00 0.00 H new ATOM 361 N SER A 24 -4.077 -6.858 2.447 1.00 0.00 N ATOM 362 CA SER A 24 -5.065 -7.296 1.465 1.00 0.00 C ATOM 363 C SER A 24 -6.477 -7.093 2.007 1.00 0.00 C ATOM 364 O SER A 24 -6.866 -7.699 3.005 1.00 0.00 O ATOM 365 CB SER A 24 -4.866 -8.774 1.129 1.00 0.00 C ATOM 366 OG SER A 24 -4.308 -9.440 2.253 1.00 0.00 O ATOM 0 H SER A 24 -4.079 -7.388 3.319 1.00 0.00 H new ATOM 0 HA SER A 24 -4.933 -6.700 0.562 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.819 -9.229 0.859 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.207 -8.877 0.267 1.00 0.00 H new ATOM 0 HG SER A 24 -4.181 -10.388 2.041 1.00 0.00 H new ATOM 372 N GLU A 25 -7.238 -6.232 1.338 1.00 0.00 N ATOM 373 CA GLU A 25 -8.607 -5.952 1.760 1.00 0.00 C ATOM 374 C GLU A 25 -9.459 -5.540 0.563 1.00 0.00 C ATOM 375 O GLU A 25 -9.016 -4.789 -0.305 1.00 0.00 O ATOM 376 CB GLU A 25 -8.629 -4.828 2.798 1.00 0.00 C ATOM 377 CG GLU A 25 -9.855 -4.987 3.699 1.00 0.00 C ATOM 378 CD GLU A 25 -11.103 -4.545 2.944 1.00 0.00 C ATOM 379 OE1 GLU A 25 -11.141 -3.400 2.523 1.00 0.00 O ATOM 380 OE2 GLU A 25 -12.003 -5.355 2.798 1.00 0.00 O ATOM 0 H GLU A 25 -6.934 -5.720 0.509 1.00 0.00 H new ATOM 0 HA GLU A 25 -9.015 -6.861 2.202 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.719 -4.854 3.397 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.654 -3.859 2.299 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -9.956 -6.026 4.013 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.734 -4.391 4.604 1.00 0.00 H new ATOM 387 N VAL A 26 -10.692 -6.041 0.530 1.00 0.00 N ATOM 388 CA VAL A 26 -11.604 -5.720 -0.565 1.00 0.00 C ATOM 389 C VAL A 26 -12.061 -4.268 -0.464 1.00 0.00 C ATOM 390 O VAL A 26 -12.771 -3.889 0.467 1.00 0.00 O ATOM 391 CB VAL A 26 -12.831 -6.635 -0.529 1.00 0.00 C ATOM 392 CG1 VAL A 26 -13.671 -6.416 -1.789 1.00 0.00 C ATOM 393 CG2 VAL A 26 -12.378 -8.096 -0.470 1.00 0.00 C ATOM 0 H VAL A 26 -11.079 -6.663 1.240 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.071 -5.870 -1.504 1.00 0.00 H new ATOM 0 HB VAL A 26 -13.429 -6.402 0.352 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -14.544 -7.068 -1.762 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -13.996 -5.376 -1.834 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -13.072 -6.647 -2.670 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -13.252 -8.747 -0.444 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.779 -8.327 -1.351 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.780 -8.256 0.427 1.00 0.00 H new ATOM 403 N VAL A 27 -11.646 -3.461 -1.436 1.00 0.00 N ATOM 404 CA VAL A 27 -12.017 -2.049 -1.451 1.00 0.00 C ATOM 405 C VAL A 27 -12.335 -1.597 -2.873 1.00 0.00 C ATOM 406 O VAL A 27 -12.245 -2.376 -3.822 1.00 0.00 O ATOM 407 CB VAL A 27 -10.877 -1.190 -0.900 1.00 0.00 C ATOM 408 CG1 VAL A 27 -10.674 -1.502 0.583 1.00 0.00 C ATOM 409 CG2 VAL A 27 -9.591 -1.501 -1.667 1.00 0.00 C ATOM 0 H VAL A 27 -11.059 -3.756 -2.216 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.900 -1.927 -0.824 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.126 -0.135 -1.018 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.862 -0.890 0.976 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.591 -1.282 1.130 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -10.424 -2.556 0.702 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.777 -0.890 -1.276 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.342 -2.556 -1.548 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.735 -1.279 -2.724 1.00 0.00 H new ATOM 419 N THR A 28 -12.708 -0.328 -3.009 1.00 0.00 N ATOM 420 CA THR A 28 -13.038 0.222 -4.321 1.00 0.00 C ATOM 421 C THR A 28 -12.311 1.554 -4.537 1.00 0.00 C ATOM 422 O THR A 28 -12.120 2.318 -3.591 1.00 0.00 O ATOM 423 CB THR A 28 -14.547 0.451 -4.440 1.00 0.00 C ATOM 424 OG1 THR A 28 -14.827 1.125 -5.660 1.00 0.00 O ATOM 425 CG2 THR A 28 -15.032 1.298 -3.263 1.00 0.00 C ATOM 0 H THR A 28 -12.789 0.333 -2.237 1.00 0.00 H new ATOM 0 HA THR A 28 -12.720 -0.494 -5.079 1.00 0.00 H new ATOM 0 HB THR A 28 -15.062 -0.509 -4.428 1.00 0.00 H new ATOM 0 HG1 THR A 28 -15.793 1.271 -5.739 1.00 0.00 H new ATOM 0 HG21 THR A 28 -16.106 1.460 -3.350 1.00 0.00 H new ATOM 0 HG22 THR A 28 -14.817 0.779 -2.329 1.00 0.00 H new ATOM 0 HG23 THR A 28 -14.518 2.259 -3.271 1.00 0.00 H new ATOM 433 N PRO A 29 -11.894 1.858 -5.780 1.00 0.00 N ATOM 434 CA PRO A 29 -12.092 0.985 -6.960 1.00 0.00 C ATOM 435 C PRO A 29 -11.052 -0.130 -7.045 1.00 0.00 C ATOM 436 O PRO A 29 -10.050 -0.120 -6.331 1.00 0.00 O ATOM 437 CB PRO A 29 -11.935 1.962 -8.117 1.00 0.00 C ATOM 438 CG PRO A 29 -11.100 3.129 -7.605 1.00 0.00 C ATOM 439 CD PRO A 29 -11.185 3.119 -6.075 1.00 0.00 C ATOM 0 HA PRO A 29 -13.049 0.463 -6.940 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -11.446 1.481 -8.964 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -12.909 2.308 -8.465 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -10.065 3.033 -7.932 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -11.474 4.072 -8.004 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -10.196 3.140 -5.617 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -11.730 3.984 -5.697 1.00 0.00 H new ATOM 447 N VAL A 30 -11.306 -1.092 -7.928 1.00 0.00 N ATOM 448 CA VAL A 30 -10.387 -2.216 -8.101 1.00 0.00 C ATOM 449 C VAL A 30 -9.025 -1.720 -8.578 1.00 0.00 C ATOM 450 O VAL A 30 -8.803 -1.522 -9.773 1.00 0.00 O ATOM 451 CB VAL A 30 -10.943 -3.213 -9.122 1.00 0.00 C ATOM 452 CG1 VAL A 30 -10.068 -4.469 -9.140 1.00 0.00 C ATOM 453 CG2 VAL A 30 -12.374 -3.598 -8.734 1.00 0.00 C ATOM 0 H VAL A 30 -12.130 -1.118 -8.529 1.00 0.00 H new ATOM 0 HA VAL A 30 -10.276 -2.712 -7.137 1.00 0.00 H new ATOM 0 HB VAL A 30 -10.943 -2.755 -10.111 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -10.464 -5.178 -9.867 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -9.049 -4.198 -9.416 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -10.067 -4.926 -8.150 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -12.770 -4.308 -9.461 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.372 -4.055 -7.744 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -13.000 -2.706 -8.720 1.00 0.00 H new ATOM 463 N GLY A 31 -8.113 -1.526 -7.629 1.00 0.00 N ATOM 464 CA GLY A 31 -6.771 -1.056 -7.958 1.00 0.00 C ATOM 465 C GLY A 31 -5.816 -2.232 -8.126 1.00 0.00 C ATOM 466 O GLY A 31 -6.038 -3.116 -8.953 1.00 0.00 O ATOM 0 H GLY A 31 -8.277 -1.685 -6.635 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.800 -0.470 -8.877 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.408 -0.396 -7.170 1.00 0.00 H new ATOM 470 N ILE A 32 -4.751 -2.233 -7.330 1.00 0.00 N ATOM 471 CA ILE A 32 -3.765 -3.308 -7.396 1.00 0.00 C ATOM 472 C ILE A 32 -4.252 -4.519 -6.586 1.00 0.00 C ATOM 473 O ILE A 32 -4.816 -4.353 -5.505 1.00 0.00 O ATOM 474 CB ILE A 32 -2.422 -2.835 -6.834 1.00 0.00 C ATOM 475 CG1 ILE A 32 -1.998 -1.547 -7.546 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.360 -3.912 -7.061 1.00 0.00 C ATOM 477 CD1 ILE A 32 -0.748 -0.977 -6.872 1.00 0.00 C ATOM 0 H ILE A 32 -4.549 -1.510 -6.639 1.00 0.00 H new ATOM 0 HA ILE A 32 -3.637 -3.593 -8.440 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.524 -2.647 -5.765 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.796 -1.750 -8.598 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.807 -0.817 -7.512 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.405 -3.572 -6.660 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.659 -4.830 -6.556 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.257 -4.102 -8.129 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.447 -0.060 -7.379 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.966 -0.758 -5.827 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.061 -1.706 -6.929 1.00 0.00 H new ATOM 489 N PRO A 33 -4.052 -5.753 -7.089 1.00 0.00 N ATOM 490 CA PRO A 33 -4.497 -6.963 -6.372 1.00 0.00 C ATOM 491 C PRO A 33 -3.503 -7.417 -5.304 1.00 0.00 C ATOM 492 O PRO A 33 -2.355 -6.974 -5.273 1.00 0.00 O ATOM 493 CB PRO A 33 -4.587 -7.989 -7.494 1.00 0.00 C ATOM 494 CG PRO A 33 -3.657 -7.520 -8.609 1.00 0.00 C ATOM 495 CD PRO A 33 -3.384 -6.030 -8.382 1.00 0.00 C ATOM 0 HA PRO A 33 -5.427 -6.806 -5.826 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -4.293 -8.976 -7.137 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -5.611 -8.073 -7.857 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.726 -8.087 -8.596 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.115 -7.682 -9.585 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -2.316 -5.820 -8.336 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.795 -5.419 -9.186 1.00 0.00 H new ATOM 503 N ALA A 34 -3.964 -8.310 -4.431 1.00 0.00 N ATOM 504 CA ALA A 34 -3.115 -8.829 -3.360 1.00 0.00 C ATOM 505 C ALA A 34 -2.001 -9.724 -3.914 1.00 0.00 C ATOM 506 O ALA A 34 -1.044 -10.043 -3.211 1.00 0.00 O ATOM 507 CB ALA A 34 -3.949 -9.637 -2.365 1.00 0.00 C ATOM 0 H ALA A 34 -4.912 -8.687 -4.443 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.664 -7.973 -2.859 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.303 -10.017 -1.573 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.718 -8.998 -1.931 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.421 -10.473 -2.881 1.00 0.00 H new ATOM 513 N GLU A 35 -2.130 -10.134 -5.177 1.00 0.00 N ATOM 514 CA GLU A 35 -1.118 -10.991 -5.789 1.00 0.00 C ATOM 515 C GLU A 35 0.176 -10.222 -6.079 1.00 0.00 C ATOM 516 O GLU A 35 1.182 -10.818 -6.464 1.00 0.00 O ATOM 517 CB GLU A 35 -1.645 -11.581 -7.099 1.00 0.00 C ATOM 518 CG GLU A 35 -2.860 -12.465 -6.810 1.00 0.00 C ATOM 519 CD GLU A 35 -2.895 -13.623 -7.803 1.00 0.00 C ATOM 520 OE1 GLU A 35 -1.906 -14.331 -7.891 1.00 0.00 O ATOM 521 OE2 GLU A 35 -3.910 -13.782 -8.460 1.00 0.00 O ATOM 0 H GLU A 35 -2.912 -9.891 -5.786 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.899 -11.788 -5.079 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.920 -10.780 -7.786 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.865 -12.165 -7.587 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.810 -12.848 -5.791 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -3.776 -11.879 -6.886 1.00 0.00 H new ATOM 528 N ASP A 36 0.152 -8.896 -5.902 1.00 0.00 N ATOM 529 CA ASP A 36 1.343 -8.090 -6.166 1.00 0.00 C ATOM 530 C ASP A 36 1.849 -7.419 -4.890 1.00 0.00 C ATOM 531 O ASP A 36 2.462 -6.353 -4.938 1.00 0.00 O ATOM 532 CB ASP A 36 1.037 -7.011 -7.207 1.00 0.00 C ATOM 533 CG ASP A 36 0.774 -7.669 -8.557 1.00 0.00 C ATOM 534 OD1 ASP A 36 1.729 -7.886 -9.284 1.00 0.00 O ATOM 535 OD2 ASP A 36 -0.379 -7.947 -8.844 1.00 0.00 O ATOM 0 H ASP A 36 -0.662 -8.370 -5.584 1.00 0.00 H new ATOM 0 HA ASP A 36 2.115 -8.760 -6.545 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.169 -6.429 -6.899 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.874 -6.318 -7.285 1.00 0.00 H new ATOM 540 N ILE A 37 1.600 -8.058 -3.751 1.00 0.00 N ATOM 541 CA ILE A 37 2.053 -7.515 -2.473 1.00 0.00 C ATOM 542 C ILE A 37 3.588 -7.598 -2.356 1.00 0.00 C ATOM 543 O ILE A 37 4.226 -6.616 -1.976 1.00 0.00 O ATOM 544 CB ILE A 37 1.387 -8.256 -1.302 1.00 0.00 C ATOM 545 CG1 ILE A 37 -0.128 -8.049 -1.375 1.00 0.00 C ATOM 546 CG2 ILE A 37 1.895 -7.709 0.039 1.00 0.00 C ATOM 547 CD1 ILE A 37 -0.836 -9.177 -0.622 1.00 0.00 C ATOM 0 H ILE A 37 1.094 -8.941 -3.685 1.00 0.00 H new ATOM 0 HA ILE A 37 1.761 -6.466 -2.430 1.00 0.00 H new ATOM 0 HB ILE A 37 1.632 -9.316 -1.372 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.395 -7.085 -0.942 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.453 -8.032 -2.415 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.413 -8.245 0.857 1.00 0.00 H new ATOM 0 HG22 ILE A 37 2.975 -7.846 0.102 1.00 0.00 H new ATOM 0 HG23 ILE A 37 1.659 -6.647 0.112 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.915 -9.029 -0.675 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -0.579 -10.134 -1.075 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -0.520 -9.173 0.421 1.00 0.00 H new ATOM 559 N PRO A 38 4.214 -8.750 -2.678 1.00 0.00 N ATOM 560 CA PRO A 38 5.685 -8.872 -2.587 1.00 0.00 C ATOM 561 C PRO A 38 6.412 -8.190 -3.748 1.00 0.00 C ATOM 562 O PRO A 38 7.615 -7.937 -3.678 1.00 0.00 O ATOM 563 CB PRO A 38 5.897 -10.380 -2.624 1.00 0.00 C ATOM 564 CG PRO A 38 4.678 -10.983 -3.307 1.00 0.00 C ATOM 565 CD PRO A 38 3.531 -9.982 -3.149 1.00 0.00 C ATOM 0 HA PRO A 38 6.086 -8.386 -1.698 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.807 -10.628 -3.170 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.011 -10.778 -1.616 1.00 0.00 H new ATOM 0 HG2 PRO A 38 4.881 -11.172 -4.361 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.418 -11.941 -2.856 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.009 -9.817 -4.091 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.789 -10.330 -2.430 1.00 0.00 H new ATOM 573 N ARG A 39 5.673 -7.891 -4.816 1.00 0.00 N ATOM 574 CA ARG A 39 6.265 -7.236 -5.980 1.00 0.00 C ATOM 575 C ARG A 39 6.350 -5.724 -5.765 1.00 0.00 C ATOM 576 O ARG A 39 7.187 -5.048 -6.363 1.00 0.00 O ATOM 577 CB ARG A 39 5.430 -7.512 -7.230 1.00 0.00 C ATOM 578 CG ARG A 39 5.411 -9.016 -7.511 1.00 0.00 C ATOM 579 CD ARG A 39 5.006 -9.260 -8.965 1.00 0.00 C ATOM 580 NE ARG A 39 6.144 -9.054 -9.858 1.00 0.00 N ATOM 581 CZ ARG A 39 6.213 -9.672 -11.033 1.00 0.00 C ATOM 582 NH1 ARG A 39 5.531 -9.221 -12.049 1.00 0.00 N ATOM 583 NH2 ARG A 39 6.964 -10.731 -11.169 1.00 0.00 N ATOM 0 H ARG A 39 4.676 -8.089 -4.899 1.00 0.00 H new ATOM 0 HA ARG A 39 7.269 -7.639 -6.114 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.413 -7.145 -7.089 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.847 -6.977 -8.084 1.00 0.00 H new ATOM 0 HG2 ARG A 39 6.395 -9.445 -7.320 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.711 -9.513 -6.839 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.628 -10.276 -9.077 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.195 -8.586 -9.240 1.00 0.00 H new ATOM 0 HE ARG A 39 6.897 -8.426 -9.576 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.944 -8.394 -11.942 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.584 -9.696 -12.950 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.497 -11.084 -10.374 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.018 -11.206 -12.070 1.00 0.00 H new ATOM 597 N LEU A 40 5.473 -5.197 -4.909 1.00 0.00 N ATOM 598 CA LEU A 40 5.462 -3.762 -4.630 1.00 0.00 C ATOM 599 C LEU A 40 6.256 -3.451 -3.361 1.00 0.00 C ATOM 600 O LEU A 40 5.860 -2.609 -2.553 1.00 0.00 O ATOM 601 CB LEU A 40 4.024 -3.266 -4.457 1.00 0.00 C ATOM 602 CG LEU A 40 3.409 -2.984 -5.829 1.00 0.00 C ATOM 603 CD1 LEU A 40 1.920 -3.331 -5.803 1.00 0.00 C ATOM 604 CD2 LEU A 40 3.579 -1.501 -6.170 1.00 0.00 C ATOM 0 H LEU A 40 4.770 -5.735 -4.403 1.00 0.00 H new ATOM 0 HA LEU A 40 5.925 -3.252 -5.475 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.432 -4.013 -3.929 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.011 -2.361 -3.849 1.00 0.00 H new ATOM 0 HG LEU A 40 3.911 -3.591 -6.582 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.482 -3.130 -6.781 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.797 -4.386 -5.560 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.418 -2.724 -5.049 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.141 -1.300 -7.148 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.078 -0.894 -5.416 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.640 -1.251 -6.190 1.00 0.00 H new ATOM 616 N VAL A 41 7.385 -4.136 -3.195 1.00 0.00 N ATOM 617 CA VAL A 41 8.227 -3.919 -2.022 1.00 0.00 C ATOM 618 C VAL A 41 9.254 -2.826 -2.304 1.00 0.00 C ATOM 619 O VAL A 41 9.920 -2.832 -3.340 1.00 0.00 O ATOM 620 CB VAL A 41 8.957 -5.210 -1.636 1.00 0.00 C ATOM 621 CG1 VAL A 41 9.703 -5.005 -0.316 1.00 0.00 C ATOM 622 CG2 VAL A 41 7.939 -6.341 -1.471 1.00 0.00 C ATOM 0 H VAL A 41 7.734 -4.837 -3.848 1.00 0.00 H new ATOM 0 HA VAL A 41 7.585 -3.611 -1.197 1.00 0.00 H new ATOM 0 HB VAL A 41 9.670 -5.469 -2.419 1.00 0.00 H new ATOM 0 HG11 VAL A 41 10.221 -5.925 -0.044 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.429 -4.200 -0.429 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.991 -4.744 0.467 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.457 -7.260 -1.196 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.227 -6.078 -0.689 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.407 -6.491 -2.410 1.00 0.00 H new ATOM 632 N SER A 42 9.373 -1.889 -1.367 1.00 0.00 N ATOM 633 CA SER A 42 10.322 -0.786 -1.516 1.00 0.00 C ATOM 634 C SER A 42 9.990 0.040 -2.760 1.00 0.00 C ATOM 635 O SER A 42 10.817 0.211 -3.657 1.00 0.00 O ATOM 636 CB SER A 42 11.752 -1.324 -1.625 1.00 0.00 C ATOM 637 OG SER A 42 12.040 -2.125 -0.488 1.00 0.00 O ATOM 0 H SER A 42 8.830 -1.869 -0.504 1.00 0.00 H new ATOM 0 HA SER A 42 10.246 -0.149 -0.635 1.00 0.00 H new ATOM 0 HB2 SER A 42 11.863 -1.912 -2.536 1.00 0.00 H new ATOM 0 HB3 SER A 42 12.460 -0.498 -1.691 1.00 0.00 H new ATOM 0 HG SER A 42 12.954 -2.472 -0.556 1.00 0.00 H new ATOM 643 N MET A 43 8.762 0.551 -2.801 1.00 0.00 N ATOM 644 CA MET A 43 8.322 1.360 -3.934 1.00 0.00 C ATOM 645 C MET A 43 7.930 2.759 -3.469 1.00 0.00 C ATOM 646 O MET A 43 7.207 2.922 -2.485 1.00 0.00 O ATOM 647 CB MET A 43 7.120 0.709 -4.622 1.00 0.00 C ATOM 648 CG MET A 43 7.469 -0.731 -5.003 1.00 0.00 C ATOM 649 SD MET A 43 8.550 -0.727 -6.455 1.00 0.00 S ATOM 650 CE MET A 43 7.253 -0.538 -7.703 1.00 0.00 C ATOM 0 H MET A 43 8.061 0.421 -2.072 1.00 0.00 H new ATOM 0 HA MET A 43 9.150 1.430 -4.639 1.00 0.00 H new ATOM 0 HB2 MET A 43 6.256 0.721 -3.957 1.00 0.00 H new ATOM 0 HB3 MET A 43 6.846 1.276 -5.512 1.00 0.00 H new ATOM 0 HG2 MET A 43 7.964 -1.229 -4.169 1.00 0.00 H new ATOM 0 HG3 MET A 43 6.559 -1.293 -5.215 1.00 0.00 H new ATOM 0 HE1 MET A 43 7.578 0.175 -8.460 1.00 0.00 H new ATOM 0 HE2 MET A 43 7.057 -1.502 -8.173 1.00 0.00 H new ATOM 0 HE3 MET A 43 6.342 -0.173 -7.229 1.00 0.00 H new ATOM 660 N GLN A 44 8.418 3.767 -4.187 1.00 0.00 N ATOM 661 CA GLN A 44 8.114 5.153 -3.839 1.00 0.00 C ATOM 662 C GLN A 44 6.795 5.586 -4.472 1.00 0.00 C ATOM 663 O GLN A 44 6.551 5.354 -5.656 1.00 0.00 O ATOM 664 CB GLN A 44 9.227 6.083 -4.325 1.00 0.00 C ATOM 665 CG GLN A 44 10.551 5.684 -3.668 1.00 0.00 C ATOM 666 CD GLN A 44 11.585 6.780 -3.902 1.00 0.00 C ATOM 667 OE1 GLN A 44 11.517 7.505 -4.894 1.00 0.00 O ATOM 668 NE2 GLN A 44 12.550 6.945 -3.038 1.00 0.00 N ATOM 0 H GLN A 44 9.018 3.654 -5.004 1.00 0.00 H new ATOM 0 HA GLN A 44 8.034 5.217 -2.754 1.00 0.00 H new ATOM 0 HB2 GLN A 44 9.316 6.025 -5.410 1.00 0.00 H new ATOM 0 HB3 GLN A 44 8.984 7.117 -4.080 1.00 0.00 H new ATOM 0 HG2 GLN A 44 10.406 5.528 -2.599 1.00 0.00 H new ATOM 0 HG3 GLN A 44 10.905 4.740 -4.083 1.00 0.00 H new ATOM 0 HE21 GLN A 44 12.607 6.344 -2.216 1.00 0.00 H new ATOM 0 HE22 GLN A 44 13.247 7.675 -3.185 1.00 0.00 H new ATOM 677 N VAL A 45 5.947 6.221 -3.667 1.00 0.00 N ATOM 678 CA VAL A 45 4.652 6.686 -4.153 1.00 0.00 C ATOM 679 C VAL A 45 4.786 8.069 -4.786 1.00 0.00 C ATOM 680 O VAL A 45 5.883 8.621 -4.876 1.00 0.00 O ATOM 681 CB VAL A 45 3.641 6.756 -3.007 1.00 0.00 C ATOM 682 CG1 VAL A 45 3.369 5.347 -2.480 1.00 0.00 C ATOM 683 CG2 VAL A 45 4.207 7.621 -1.879 1.00 0.00 C ATOM 0 H VAL A 45 6.131 6.424 -2.684 1.00 0.00 H new ATOM 0 HA VAL A 45 4.300 5.976 -4.902 1.00 0.00 H new ATOM 0 HB VAL A 45 2.711 7.194 -3.370 1.00 0.00 H new ATOM 0 HG11 VAL A 45 2.649 5.397 -1.663 1.00 0.00 H new ATOM 0 HG12 VAL A 45 2.965 4.730 -3.283 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.299 4.908 -2.117 1.00 0.00 H new ATOM 0 HG21 VAL A 45 3.487 7.671 -1.062 1.00 0.00 H new ATOM 0 HG22 VAL A 45 5.137 7.183 -1.516 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.401 8.626 -2.254 1.00 0.00 H new ATOM 693 N ASN A 46 3.658 8.620 -5.222 1.00 0.00 N ATOM 694 CA ASN A 46 3.660 9.941 -5.847 1.00 0.00 C ATOM 695 C ASN A 46 3.090 10.987 -4.891 1.00 0.00 C ATOM 696 O ASN A 46 3.536 12.134 -4.865 1.00 0.00 O ATOM 697 CB ASN A 46 2.833 9.931 -7.137 1.00 0.00 C ATOM 698 CG ASN A 46 1.403 9.488 -6.837 1.00 0.00 C ATOM 699 OD1 ASN A 46 1.147 8.307 -6.605 1.00 0.00 O ATOM 700 ND2 ASN A 46 0.447 10.375 -6.830 1.00 0.00 N ATOM 0 H ASN A 46 2.740 8.180 -5.156 1.00 0.00 H new ATOM 0 HA ASN A 46 4.692 10.196 -6.086 1.00 0.00 H new ATOM 0 HB2 ASN A 46 2.828 10.925 -7.583 1.00 0.00 H new ATOM 0 HB3 ASN A 46 3.286 9.257 -7.864 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -0.512 10.090 -6.632 1.00 0.00 H new ATOM 0 HD22 ASN A 46 0.658 11.354 -7.022 1.00 0.00 H new ATOM 707 N ARG A 47 2.096 10.577 -4.107 1.00 0.00 N ATOM 708 CA ARG A 47 1.467 11.487 -3.154 1.00 0.00 C ATOM 709 C ARG A 47 1.333 10.817 -1.788 1.00 0.00 C ATOM 710 O ARG A 47 1.773 9.686 -1.589 1.00 0.00 O ATOM 711 CB ARG A 47 0.079 11.903 -3.647 1.00 0.00 C ATOM 712 CG ARG A 47 -0.769 10.656 -3.908 1.00 0.00 C ATOM 713 CD ARG A 47 -2.130 11.072 -4.467 1.00 0.00 C ATOM 714 NE ARG A 47 -2.862 11.877 -3.492 1.00 0.00 N ATOM 715 CZ ARG A 47 -4.003 12.477 -3.818 1.00 0.00 C ATOM 716 NH1 ARG A 47 -3.983 13.584 -4.509 1.00 0.00 N ATOM 717 NH2 ARG A 47 -5.142 11.961 -3.445 1.00 0.00 N ATOM 0 H ARG A 47 1.712 9.632 -4.112 1.00 0.00 H new ATOM 0 HA ARG A 47 2.098 12.371 -3.064 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -0.407 12.536 -2.905 1.00 0.00 H new ATOM 0 HB3 ARG A 47 0.168 12.492 -4.560 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.260 9.998 -4.613 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -0.900 10.093 -2.984 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.993 11.641 -5.387 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.710 10.186 -4.724 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.492 11.980 -2.547 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -3.093 13.988 -4.799 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -4.858 14.045 -4.759 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -5.157 11.097 -2.903 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -6.017 12.422 -3.695 1.00 0.00 H new ATOM 731 N ALA A 48 0.719 11.533 -0.850 1.00 0.00 N ATOM 732 CA ALA A 48 0.529 11.002 0.497 1.00 0.00 C ATOM 733 C ALA A 48 -0.540 9.914 0.495 1.00 0.00 C ATOM 734 O ALA A 48 -1.710 10.173 0.214 1.00 0.00 O ATOM 735 CB ALA A 48 0.105 12.114 1.458 1.00 0.00 C ATOM 0 H ALA A 48 0.348 12.472 -0.995 1.00 0.00 H new ATOM 0 HA ALA A 48 1.478 10.580 0.828 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.032 11.699 2.457 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.876 12.883 1.487 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -0.832 12.553 1.116 1.00 0.00 H new ATOM 741 N VAL A 49 -0.123 8.692 0.812 1.00 0.00 N ATOM 742 CA VAL A 49 -1.050 7.563 0.846 1.00 0.00 C ATOM 743 C VAL A 49 -1.249 7.080 2.288 1.00 0.00 C ATOM 744 O VAL A 49 -0.478 6.256 2.778 1.00 0.00 O ATOM 745 CB VAL A 49 -0.512 6.404 0.003 1.00 0.00 C ATOM 746 CG1 VAL A 49 -1.576 5.310 -0.102 1.00 0.00 C ATOM 747 CG2 VAL A 49 -0.165 6.910 -1.400 1.00 0.00 C ATOM 0 H VAL A 49 0.842 8.458 1.047 1.00 0.00 H new ATOM 0 HA VAL A 49 -2.004 7.897 0.438 1.00 0.00 H new ATOM 0 HB VAL A 49 0.382 5.998 0.476 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.192 4.485 -0.702 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.825 4.948 0.895 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.470 5.717 -0.574 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.218 6.085 -2.000 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.059 7.317 -1.872 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.594 7.689 -1.328 1.00 0.00 H new ATOM 757 N PRO A 50 -2.280 7.581 2.992 1.00 0.00 N ATOM 758 CA PRO A 50 -2.541 7.171 4.385 1.00 0.00 C ATOM 759 C PRO A 50 -3.276 5.835 4.475 1.00 0.00 C ATOM 760 O PRO A 50 -3.530 5.179 3.465 1.00 0.00 O ATOM 761 CB PRO A 50 -3.416 8.306 4.903 1.00 0.00 C ATOM 762 CG PRO A 50 -4.077 8.949 3.691 1.00 0.00 C ATOM 763 CD PRO A 50 -3.243 8.576 2.461 1.00 0.00 C ATOM 0 HA PRO A 50 -1.624 7.016 4.954 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -4.167 7.928 5.596 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -2.818 9.036 5.448 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -5.102 8.596 3.581 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -4.124 10.032 3.809 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -3.861 8.154 1.668 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.735 9.444 2.041 1.00 0.00 H new ATOM 771 N LEU A 51 -3.613 5.441 5.700 1.00 0.00 N ATOM 772 CA LEU A 51 -4.318 4.180 5.918 1.00 0.00 C ATOM 773 C LEU A 51 -5.679 4.203 5.229 1.00 0.00 C ATOM 774 O LEU A 51 -6.315 5.251 5.112 1.00 0.00 O ATOM 775 CB LEU A 51 -4.523 3.927 7.416 1.00 0.00 C ATOM 776 CG LEU A 51 -3.183 4.066 8.155 1.00 0.00 C ATOM 777 CD1 LEU A 51 -3.132 5.413 8.883 1.00 0.00 C ATOM 778 CD2 LEU A 51 -3.040 2.931 9.175 1.00 0.00 C ATOM 0 H LEU A 51 -3.412 5.970 6.549 1.00 0.00 H new ATOM 0 HA LEU A 51 -3.709 3.381 5.496 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.246 4.636 7.818 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.934 2.930 7.573 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.368 4.013 7.433 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.180 5.508 9.406 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.231 6.222 8.159 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.949 5.469 9.603 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.089 3.030 9.699 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.858 2.983 9.894 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.071 1.972 8.659 1.00 0.00 H new ATOM 790 N GLY A 52 -6.116 3.032 4.773 1.00 0.00 N ATOM 791 CA GLY A 52 -7.405 2.923 4.094 1.00 0.00 C ATOM 792 C GLY A 52 -7.360 3.608 2.732 1.00 0.00 C ATOM 793 O GLY A 52 -8.274 4.341 2.359 1.00 0.00 O ATOM 0 H GLY A 52 -5.604 2.154 4.859 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -7.668 1.872 3.969 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.184 3.375 4.708 1.00 0.00 H new ATOM 797 N THR A 53 -6.281 3.360 1.995 1.00 0.00 N ATOM 798 CA THR A 53 -6.123 3.958 0.671 1.00 0.00 C ATOM 799 C THR A 53 -5.813 2.881 -0.364 1.00 0.00 C ATOM 800 O THR A 53 -4.782 2.213 -0.298 1.00 0.00 O ATOM 801 CB THR A 53 -4.986 4.983 0.678 1.00 0.00 C ATOM 802 OG1 THR A 53 -5.185 5.898 1.748 1.00 0.00 O ATOM 803 CG2 THR A 53 -4.972 5.742 -0.649 1.00 0.00 C ATOM 0 H THR A 53 -5.512 2.757 2.286 1.00 0.00 H new ATOM 0 HA THR A 53 -7.058 4.455 0.412 1.00 0.00 H new ATOM 0 HB THR A 53 -4.033 4.470 0.809 1.00 0.00 H new ATOM 0 HG1 THR A 53 -4.823 5.517 2.575 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.162 6.471 -0.642 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.821 5.039 -1.468 1.00 0.00 H new ATOM 0 HG23 THR A 53 -5.923 6.257 -0.784 1.00 0.00 H new ATOM 811 N THR A 54 -6.721 2.723 -1.323 1.00 0.00 N ATOM 812 CA THR A 54 -6.540 1.725 -2.372 1.00 0.00 C ATOM 813 C THR A 54 -5.293 2.035 -3.194 1.00 0.00 C ATOM 814 O THR A 54 -5.305 2.904 -4.066 1.00 0.00 O ATOM 815 CB THR A 54 -7.756 1.698 -3.303 1.00 0.00 C ATOM 816 OG1 THR A 54 -8.944 1.699 -2.525 1.00 0.00 O ATOM 817 CG2 THR A 54 -7.711 0.439 -4.170 1.00 0.00 C ATOM 0 H THR A 54 -7.581 3.267 -1.396 1.00 0.00 H new ATOM 0 HA THR A 54 -6.428 0.752 -1.893 1.00 0.00 H new ATOM 0 HB THR A 54 -7.742 2.578 -3.946 1.00 0.00 H new ATOM 0 HG1 THR A 54 -9.724 1.683 -3.118 1.00 0.00 H new ATOM 0 HG21 THR A 54 -8.577 0.422 -4.832 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.799 0.440 -4.766 1.00 0.00 H new ATOM 0 HG23 THR A 54 -7.725 -0.444 -3.531 1.00 0.00 H new ATOM 825 N LEU A 55 -4.215 1.311 -2.904 1.00 0.00 N ATOM 826 CA LEU A 55 -2.957 1.513 -3.619 1.00 0.00 C ATOM 827 C LEU A 55 -3.135 1.211 -5.103 1.00 0.00 C ATOM 828 O LEU A 55 -3.342 0.063 -5.498 1.00 0.00 O ATOM 829 CB LEU A 55 -1.868 0.598 -3.053 1.00 0.00 C ATOM 830 CG LEU A 55 -0.495 1.092 -3.511 1.00 0.00 C ATOM 831 CD1 LEU A 55 -0.027 2.222 -2.593 1.00 0.00 C ATOM 832 CD2 LEU A 55 0.507 -0.063 -3.449 1.00 0.00 C ATOM 0 H LEU A 55 -4.186 0.586 -2.187 1.00 0.00 H new ATOM 0 HA LEU A 55 -2.660 2.554 -3.492 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -1.917 0.587 -1.964 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -2.028 -0.426 -3.389 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.564 1.461 -4.534 1.00 0.00 H new ATOM 0 HD11 LEU A 55 0.952 2.574 -2.919 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -0.741 3.044 -2.635 1.00 0.00 H new ATOM 0 HD13 LEU A 55 0.043 1.854 -1.569 1.00 0.00 H new ATOM 0 HD21 LEU A 55 1.486 0.287 -3.775 1.00 0.00 H new ATOM 0 HD22 LEU A 55 0.575 -0.431 -2.425 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.174 -0.869 -4.103 1.00 0.00 H new ATOM 844 N MET A 56 -3.051 2.256 -5.922 1.00 0.00 N ATOM 845 CA MET A 56 -3.203 2.095 -7.364 1.00 0.00 C ATOM 846 C MET A 56 -1.839 1.849 -8.019 1.00 0.00 C ATOM 847 O MET A 56 -0.805 2.183 -7.443 1.00 0.00 O ATOM 848 CB MET A 56 -3.833 3.347 -7.979 1.00 0.00 C ATOM 849 CG MET A 56 -5.218 3.573 -7.371 1.00 0.00 C ATOM 850 SD MET A 56 -5.879 5.157 -7.946 1.00 0.00 S ATOM 851 CE MET A 56 -7.390 4.511 -8.703 1.00 0.00 C ATOM 0 H MET A 56 -2.880 3.214 -5.616 1.00 0.00 H new ATOM 0 HA MET A 56 -3.853 1.238 -7.542 1.00 0.00 H new ATOM 0 HB2 MET A 56 -3.198 4.214 -7.796 1.00 0.00 H new ATOM 0 HB3 MET A 56 -3.913 3.233 -9.060 1.00 0.00 H new ATOM 0 HG2 MET A 56 -5.889 2.762 -7.656 1.00 0.00 H new ATOM 0 HG3 MET A 56 -5.155 3.567 -6.283 1.00 0.00 H new ATOM 0 HE1 MET A 56 -8.053 5.338 -8.955 1.00 0.00 H new ATOM 0 HE2 MET A 56 -7.136 3.961 -9.609 1.00 0.00 H new ATOM 0 HE3 MET A 56 -7.892 3.844 -8.002 1.00 0.00 H new ATOM 861 N PRO A 57 -1.814 1.261 -9.227 1.00 0.00 N ATOM 862 CA PRO A 57 -0.548 0.984 -9.930 1.00 0.00 C ATOM 863 C PRO A 57 0.014 2.214 -10.641 1.00 0.00 C ATOM 864 O PRO A 57 1.221 2.328 -10.853 1.00 0.00 O ATOM 865 CB PRO A 57 -0.960 -0.083 -10.936 1.00 0.00 C ATOM 866 CG PRO A 57 -2.458 0.071 -11.165 1.00 0.00 C ATOM 867 CD PRO A 57 -3.027 0.838 -9.967 1.00 0.00 C ATOM 0 HA PRO A 57 0.248 0.678 -9.251 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -0.413 0.038 -11.871 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -0.729 -1.079 -10.558 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -2.651 0.610 -12.093 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -2.935 -0.905 -11.258 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.624 1.693 -10.283 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -3.672 0.208 -9.355 1.00 0.00 H new ATOM 875 N ASP A 58 -0.876 3.133 -11.005 1.00 0.00 N ATOM 876 CA ASP A 58 -0.459 4.352 -11.690 1.00 0.00 C ATOM 877 C ASP A 58 0.182 5.325 -10.706 1.00 0.00 C ATOM 878 O ASP A 58 1.081 6.088 -11.061 1.00 0.00 O ATOM 879 CB ASP A 58 -1.660 5.033 -12.352 1.00 0.00 C ATOM 880 CG ASP A 58 -2.753 5.259 -11.314 1.00 0.00 C ATOM 881 OD1 ASP A 58 -2.594 6.156 -10.503 1.00 0.00 O ATOM 882 OD2 ASP A 58 -3.732 4.533 -11.346 1.00 0.00 O ATOM 0 H ASP A 58 -1.880 3.059 -10.839 1.00 0.00 H new ATOM 0 HA ASP A 58 0.268 4.075 -12.453 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.357 5.984 -12.789 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -2.039 4.415 -13.166 1.00 0.00 H new ATOM 887 N MET A 59 -0.290 5.291 -9.463 1.00 0.00 N ATOM 888 CA MET A 59 0.243 6.175 -8.430 1.00 0.00 C ATOM 889 C MET A 59 1.678 5.789 -8.082 1.00 0.00 C ATOM 890 O MET A 59 2.526 6.649 -7.845 1.00 0.00 O ATOM 891 CB MET A 59 -0.613 6.099 -7.165 1.00 0.00 C ATOM 892 CG MET A 59 -1.822 7.025 -7.309 1.00 0.00 C ATOM 893 SD MET A 59 -3.126 6.497 -6.170 1.00 0.00 S ATOM 894 CE MET A 59 -2.332 7.052 -4.642 1.00 0.00 C ATOM 0 H MET A 59 -1.033 4.667 -9.148 1.00 0.00 H new ATOM 0 HA MET A 59 0.226 7.193 -8.820 1.00 0.00 H new ATOM 0 HB2 MET A 59 -0.945 5.074 -6.999 1.00 0.00 H new ATOM 0 HB3 MET A 59 -0.022 6.388 -6.296 1.00 0.00 H new ATOM 0 HG2 MET A 59 -1.533 8.054 -7.096 1.00 0.00 H new ATOM 0 HG3 MET A 59 -2.190 7.003 -8.335 1.00 0.00 H new ATOM 0 HE1 MET A 59 -3.070 7.538 -4.004 1.00 0.00 H new ATOM 0 HE2 MET A 59 -1.910 6.194 -4.119 1.00 0.00 H new ATOM 0 HE3 MET A 59 -1.537 7.759 -4.881 1.00 0.00 H new ATOM 904 N VAL A 60 1.940 4.486 -8.053 1.00 0.00 N ATOM 905 CA VAL A 60 3.278 3.997 -7.732 1.00 0.00 C ATOM 906 C VAL A 60 4.188 4.098 -8.953 1.00 0.00 C ATOM 907 O VAL A 60 4.037 3.353 -9.922 1.00 0.00 O ATOM 908 CB VAL A 60 3.220 2.539 -7.267 1.00 0.00 C ATOM 909 CG1 VAL A 60 4.599 2.107 -6.761 1.00 0.00 C ATOM 910 CG2 VAL A 60 2.200 2.403 -6.133 1.00 0.00 C ATOM 0 H VAL A 60 1.253 3.757 -8.245 1.00 0.00 H new ATOM 0 HA VAL A 60 3.679 4.615 -6.929 1.00 0.00 H new ATOM 0 HB VAL A 60 2.923 1.906 -8.103 1.00 0.00 H new ATOM 0 HG11 VAL A 60 4.557 1.069 -6.430 1.00 0.00 H new ATOM 0 HG12 VAL A 60 5.328 2.202 -7.566 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.896 2.742 -5.926 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.159 1.365 -5.803 1.00 0.00 H new ATOM 0 HG22 VAL A 60 2.497 3.038 -5.298 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.216 2.709 -6.490 1.00 0.00 H new ATOM 920 N LYS A 61 5.136 5.030 -8.892 1.00 0.00 N ATOM 921 CA LYS A 61 6.070 5.225 -9.997 1.00 0.00 C ATOM 922 C LYS A 61 6.954 3.995 -10.171 1.00 0.00 C ATOM 923 O LYS A 61 7.682 3.602 -9.260 1.00 0.00 O ATOM 924 CB LYS A 61 6.958 6.444 -9.739 1.00 0.00 C ATOM 925 CG LYS A 61 6.082 7.680 -9.522 1.00 0.00 C ATOM 926 CD LYS A 61 6.919 8.943 -9.737 1.00 0.00 C ATOM 927 CE LYS A 61 6.101 10.172 -9.338 1.00 0.00 C ATOM 928 NZ LYS A 61 6.812 11.405 -9.778 1.00 0.00 N ATOM 0 H LYS A 61 5.277 5.655 -8.099 1.00 0.00 H new ATOM 0 HA LYS A 61 5.488 5.386 -10.904 1.00 0.00 H new ATOM 0 HB2 LYS A 61 7.585 6.272 -8.864 1.00 0.00 H new ATOM 0 HB3 LYS A 61 7.628 6.604 -10.584 1.00 0.00 H new ATOM 0 HG2 LYS A 61 5.239 7.667 -10.213 1.00 0.00 H new ATOM 0 HG3 LYS A 61 5.668 7.673 -8.514 1.00 0.00 H new ATOM 0 HD2 LYS A 61 7.832 8.892 -9.143 1.00 0.00 H new ATOM 0 HD3 LYS A 61 7.222 9.018 -10.781 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.112 10.127 -9.794 1.00 0.00 H new ATOM 0 HE3 LYS A 61 5.954 10.190 -8.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 6.256 12.241 -9.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 7.746 11.448 -9.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 6.930 11.388 -10.811 1.00 0.00 H new ATOM 942 N GLY A 62 6.881 3.392 -11.354 1.00 0.00 N ATOM 943 CA GLY A 62 7.679 2.202 -11.642 1.00 0.00 C ATOM 944 C GLY A 62 6.790 0.969 -11.747 1.00 0.00 C ATOM 945 O GLY A 62 7.077 0.040 -12.502 1.00 0.00 O ATOM 0 H GLY A 62 6.285 3.702 -12.121 1.00 0.00 H new ATOM 0 HA2 GLY A 62 8.226 2.342 -12.574 1.00 0.00 H new ATOM 0 HA3 GLY A 62 8.420 2.056 -10.856 1.00 0.00 H new ATOM 949 N TYR A 63 5.703 0.970 -10.980 1.00 0.00 N ATOM 950 CA TYR A 63 4.772 -0.154 -10.990 1.00 0.00 C ATOM 951 C TYR A 63 3.839 -0.060 -12.194 1.00 0.00 C ATOM 952 O TYR A 63 2.849 0.670 -12.174 1.00 0.00 O ATOM 953 CB TYR A 63 3.935 -0.169 -9.710 1.00 0.00 C ATOM 954 CG TYR A 63 3.159 -1.460 -9.631 1.00 0.00 C ATOM 955 CD1 TYR A 63 1.872 -1.550 -10.224 1.00 0.00 C ATOM 956 CD2 TYR A 63 3.714 -2.584 -8.964 1.00 0.00 C ATOM 957 CE1 TYR A 63 1.140 -2.765 -10.151 1.00 0.00 C ATOM 958 CE2 TYR A 63 2.983 -3.799 -8.890 1.00 0.00 C ATOM 959 CZ TYR A 63 1.694 -3.890 -9.484 1.00 0.00 C ATOM 960 OH TYR A 63 0.983 -5.070 -9.413 1.00 0.00 O ATOM 0 H TYR A 63 5.447 1.729 -10.349 1.00 0.00 H new ATOM 0 HA TYR A 63 5.354 -1.073 -11.051 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.582 -0.067 -8.839 1.00 0.00 H new ATOM 0 HB3 TYR A 63 3.251 0.680 -9.700 1.00 0.00 H new ATOM 0 HD1 TYR A 63 1.450 -0.695 -10.730 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.693 -2.515 -8.513 1.00 0.00 H new ATOM 0 HE1 TYR A 63 0.162 -2.833 -10.603 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.406 -4.654 -8.383 1.00 0.00 H new ATOM 0 HH TYR A 63 1.073 -5.557 -10.258 1.00 0.00 H new