USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 487 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 Set 1.1: A 0 HIS : no HD1:sc= -6.41! C(o=-11!,f=-26!) USER MOD Set 1.2: A 39 HIS :FLIP no HE2:sc= -1.78! C(o=-15!,f=-11!) USER MOD Set 1.3: A 52 GLN : amide:sc= -2.4! K(o=-11!,f=-13) USER MOD Single : A 1 MET CE :methyl 180:sc= -0.557 (180deg=-0.557) USER MOD Single : A 5 SER OG : rot -111:sc= 0.462 USER MOD Single : A 7 LYS NZ :NH3+ -106:sc= 0.373 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.663 K(o=-0.66,f=-2.4!) USER MOD Single : A -1 ARG N :NH3+ -122:sc= 0.147 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -3.05! C(o=-3.1!,f=-4.3!) USER MOD Single : A 21 LYS NZ :NH3+ 167:sc= -0.0151 (180deg=-0.192) USER MOD Single : A 29 GLN :FLIP amide:sc= -6.65! C(o=-8.2!,f=-6.7!) USER MOD Single : A 31 LYS NZ :NH3+ 159:sc= 0.549 (180deg=-0.383!) USER MOD Single : A 38 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0542) USER MOD Single : A 43 HIS : no HD1:sc= -4.03! C(o=-4!,f=-6.7!) USER MOD Single : A 45 LYS NZ :NH3+ 133:sc= -0.0531 (180deg=-0.463) USER MOD Single : A 48 TYR OH : rot 180:sc= -1.25 USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.109 USER MOD Single : A 55 ASN : amide:sc= -3.99! C(o=-4!,f=-7.5!) USER MOD Single : A 56 ASN : amide:sc= -0.159 K(o=-0.16,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 107 N ARG A -1 7.239 8.760 -4.165 1.00 0.82 N ATOM 108 CA ARG A -1 5.891 8.238 -4.074 1.00 0.69 C ATOM 109 C ARG A -1 5.941 6.854 -3.459 1.00 0.61 C ATOM 110 O ARG A -1 7.011 6.253 -3.345 1.00 0.73 O ATOM 111 CB ARG A -1 5.219 8.169 -5.449 1.00 0.76 C ATOM 112 CG ARG A -1 5.671 6.984 -6.284 1.00 0.86 C ATOM 113 CD ARG A -1 4.823 6.813 -7.534 1.00 1.44 C ATOM 114 NE ARG A -1 4.906 7.961 -8.428 1.00 1.94 N ATOM 115 CZ ARG A -1 3.917 8.347 -9.232 1.00 2.72 C ATOM 116 NH1 ARG A -1 2.743 7.717 -9.207 1.00 3.04 N ATOM 117 NH2 ARG A -1 4.099 9.371 -10.049 1.00 3.51 N ATOM 0 H1 ARG A -1 7.300 9.656 -3.641 1.00 0.82 H new ATOM 0 H2 ARG A -1 7.905 8.074 -3.757 1.00 0.82 H new ATOM 0 H3 ARG A -1 7.481 8.925 -5.163 1.00 0.82 H new ATOM 0 HA ARG A -1 5.301 8.910 -3.451 1.00 0.69 H new ATOM 0 HB2 ARG A -1 4.139 8.118 -5.315 1.00 0.76 H new ATOM 0 HB3 ARG A -1 5.429 9.089 -5.994 1.00 0.76 H new ATOM 0 HG2 ARG A -1 6.714 7.118 -6.569 1.00 0.86 H new ATOM 0 HG3 ARG A -1 5.619 6.076 -5.683 1.00 0.86 H new ATOM 0 HD2 ARG A -1 5.144 5.918 -8.067 1.00 1.44 H new ATOM 0 HD3 ARG A -1 3.784 6.656 -7.245 1.00 1.44 H new ATOM 0 HE ARG A -1 5.772 8.500 -8.439 1.00 1.94 H new ATOM 0 HH11 ARG A -1 2.598 6.934 -8.569 1.00 3.04 H new ATOM 0 HH12 ARG A -1 1.990 8.018 -9.825 1.00 3.04 H new ATOM 0 HH21 ARG A -1 4.994 9.861 -10.061 1.00 3.51 H new ATOM 0 HH22 ARG A -1 3.345 9.671 -10.667 1.00 3.51 H new ATOM 131 N HIS A 0 4.799 6.349 -3.054 1.00 0.50 N ATOM 132 CA HIS A 0 4.750 5.052 -2.412 1.00 0.53 C ATOM 133 C HIS A 0 3.601 4.218 -2.953 1.00 0.44 C ATOM 134 O HIS A 0 2.463 4.678 -3.031 1.00 0.41 O ATOM 135 CB HIS A 0 4.651 5.197 -0.886 1.00 0.61 C ATOM 136 CG HIS A 0 3.536 6.080 -0.414 1.00 0.57 C ATOM 137 ND1 HIS A 0 3.744 7.232 0.310 1.00 0.79 N ATOM 138 CD2 HIS A 0 2.202 5.965 -0.547 1.00 0.51 C ATOM 139 CE1 HIS A 0 2.583 7.784 0.599 1.00 0.85 C ATOM 140 NE2 HIS A 0 1.631 7.034 0.089 1.00 0.66 N ATOM 0 H HIS A 0 3.896 6.811 -3.156 1.00 0.50 H new ATOM 0 HA HIS A 0 5.679 4.531 -2.641 1.00 0.53 H new ATOM 0 HB2 HIS A 0 4.523 4.207 -0.448 1.00 0.61 H new ATOM 0 HB3 HIS A 0 5.594 5.593 -0.510 1.00 0.61 H new ATOM 0 HD2 HIS A 0 1.678 5.174 -1.062 1.00 0.51 H new ATOM 0 HE1 HIS A 0 2.438 8.696 1.159 1.00 0.85 H new ATOM 0 HE2 HIS A 0 0.630 7.219 0.156 1.00 0.66 H new ATOM 149 N MET A 1 3.922 3.008 -3.355 1.00 0.50 N ATOM 150 CA MET A 1 2.918 2.038 -3.729 1.00 0.47 C ATOM 151 C MET A 1 2.967 0.886 -2.745 1.00 0.43 C ATOM 152 O MET A 1 3.938 0.130 -2.716 1.00 0.51 O ATOM 153 CB MET A 1 3.150 1.533 -5.159 1.00 0.56 C ATOM 154 CG MET A 1 2.220 0.401 -5.570 1.00 0.56 C ATOM 155 SD MET A 1 2.650 -0.307 -7.172 1.00 0.67 S ATOM 156 CE MET A 1 2.389 1.101 -8.249 1.00 1.75 C ATOM 0 H MET A 1 4.881 2.670 -3.431 1.00 0.50 H new ATOM 0 HA MET A 1 1.934 2.506 -3.702 1.00 0.47 H new ATOM 0 HB2 MET A 1 3.024 2.364 -5.853 1.00 0.56 H new ATOM 0 HB3 MET A 1 4.182 1.194 -5.252 1.00 0.56 H new ATOM 0 HG2 MET A 1 2.250 -0.382 -4.812 1.00 0.56 H new ATOM 0 HG3 MET A 1 1.196 0.772 -5.605 1.00 0.56 H new ATOM 0 HE1 MET A 1 2.615 0.819 -9.277 1.00 1.75 H new ATOM 0 HE2 MET A 1 1.350 1.424 -8.181 1.00 1.75 H new ATOM 0 HE3 MET A 1 3.043 1.918 -7.945 1.00 1.75 H new ATOM 166 N LEU A 2 1.935 0.754 -1.930 1.00 0.34 N ATOM 167 CA LEU A 2 1.917 -0.297 -0.936 1.00 0.32 C ATOM 168 C LEU A 2 1.068 -1.433 -1.445 1.00 0.30 C ATOM 169 O LEU A 2 -0.135 -1.283 -1.682 1.00 0.33 O ATOM 170 CB LEU A 2 1.392 0.210 0.416 1.00 0.33 C ATOM 171 CG LEU A 2 1.645 -0.721 1.626 1.00 0.38 C ATOM 172 CD1 LEU A 2 0.683 -1.900 1.657 1.00 0.36 C ATOM 173 CD2 LEU A 2 3.070 -1.236 1.610 1.00 0.50 C ATOM 0 H LEU A 2 1.110 1.354 -1.938 1.00 0.34 H new ATOM 0 HA LEU A 2 2.937 -0.643 -0.770 1.00 0.32 H new ATOM 0 HB2 LEU A 2 1.850 1.177 0.623 1.00 0.33 H new ATOM 0 HB3 LEU A 2 0.319 0.378 0.328 1.00 0.33 H new ATOM 0 HG LEU A 2 1.477 -0.125 2.523 1.00 0.38 H new ATOM 0 HD11 LEU A 2 0.900 -2.524 2.524 1.00 0.36 H new ATOM 0 HD12 LEU A 2 -0.341 -1.532 1.722 1.00 0.36 H new ATOM 0 HD13 LEU A 2 0.800 -2.489 0.747 1.00 0.36 H new ATOM 0 HD21 LEU A 2 3.231 -1.889 2.468 1.00 0.50 H new ATOM 0 HD22 LEU A 2 3.245 -1.795 0.691 1.00 0.50 H new ATOM 0 HD23 LEU A 2 3.761 -0.395 1.660 1.00 0.50 H new ATOM 185 N VAL A 3 1.716 -2.559 -1.625 1.00 0.42 N ATOM 186 CA VAL A 3 1.077 -3.741 -2.114 1.00 0.40 C ATOM 187 C VAL A 3 0.366 -4.478 -0.989 1.00 0.40 C ATOM 188 O VAL A 3 0.974 -4.854 0.014 1.00 0.52 O ATOM 189 CB VAL A 3 2.110 -4.657 -2.789 1.00 0.54 C ATOM 190 CG1 VAL A 3 2.432 -4.155 -4.189 1.00 1.03 C ATOM 191 CG2 VAL A 3 3.388 -4.750 -1.956 1.00 1.53 C ATOM 0 H VAL A 3 2.711 -2.674 -1.432 1.00 0.42 H new ATOM 0 HA VAL A 3 0.329 -3.450 -2.851 1.00 0.40 H new ATOM 0 HB VAL A 3 1.677 -5.655 -2.863 1.00 0.54 H new ATOM 0 HG11 VAL A 3 3.165 -4.815 -4.653 1.00 1.03 H new ATOM 0 HG12 VAL A 3 1.523 -4.144 -4.790 1.00 1.03 H new ATOM 0 HG13 VAL A 3 2.839 -3.146 -4.129 1.00 1.03 H new ATOM 0 HG21 VAL A 3 4.102 -5.404 -2.457 1.00 1.53 H new ATOM 0 HG22 VAL A 3 3.823 -3.757 -1.844 1.00 1.53 H new ATOM 0 HG23 VAL A 3 3.152 -5.156 -0.972 1.00 1.53 H new ATOM 201 N LEU A 4 -0.920 -4.690 -1.176 1.00 0.34 N ATOM 202 CA LEU A 4 -1.727 -5.435 -0.237 1.00 0.41 C ATOM 203 C LEU A 4 -2.063 -6.773 -0.862 1.00 0.36 C ATOM 204 O LEU A 4 -2.614 -6.837 -1.962 1.00 0.32 O ATOM 205 CB LEU A 4 -3.028 -4.683 0.092 1.00 0.49 C ATOM 206 CG LEU A 4 -3.086 -3.967 1.450 1.00 0.96 C ATOM 207 CD1 LEU A 4 -4.522 -3.605 1.785 1.00 1.85 C ATOM 208 CD2 LEU A 4 -2.481 -4.821 2.556 1.00 1.66 C ATOM 0 H LEU A 4 -1.435 -4.348 -1.987 1.00 0.34 H new ATOM 0 HA LEU A 4 -1.170 -5.567 0.691 1.00 0.41 H new ATOM 0 HB2 LEU A 4 -3.201 -3.944 -0.690 1.00 0.49 H new ATOM 0 HB3 LEU A 4 -3.853 -5.394 0.047 1.00 0.49 H new ATOM 0 HG LEU A 4 -2.495 -3.054 1.377 1.00 0.96 H new ATOM 0 HD11 LEU A 4 -4.554 -3.098 2.749 1.00 1.85 H new ATOM 0 HD12 LEU A 4 -4.920 -2.945 1.014 1.00 1.85 H new ATOM 0 HD13 LEU A 4 -5.124 -4.512 1.832 1.00 1.85 H new ATOM 0 HD21 LEU A 4 -2.538 -4.284 3.503 1.00 1.66 H new ATOM 0 HD22 LEU A 4 -3.033 -5.758 2.636 1.00 1.66 H new ATOM 0 HD23 LEU A 4 -1.438 -5.034 2.322 1.00 1.66 H new ATOM 220 N SER A 5 -1.744 -7.840 -0.162 1.00 0.42 N ATOM 221 CA SER A 5 -1.886 -9.166 -0.718 1.00 0.43 C ATOM 222 C SER A 5 -3.288 -9.691 -0.456 1.00 0.43 C ATOM 223 O SER A 5 -3.604 -10.127 0.650 1.00 0.55 O ATOM 224 CB SER A 5 -0.834 -10.083 -0.100 1.00 0.55 C ATOM 225 OG SER A 5 0.466 -9.523 -0.234 1.00 1.19 O ATOM 0 H SER A 5 -1.385 -7.814 0.792 1.00 0.42 H new ATOM 0 HA SER A 5 -1.735 -9.134 -1.797 1.00 0.43 H new ATOM 0 HB2 SER A 5 -1.059 -10.243 0.954 1.00 0.55 H new ATOM 0 HB3 SER A 5 -0.866 -11.059 -0.584 1.00 0.55 H new ATOM 0 HG SER A 5 0.988 -10.057 -0.868 1.00 1.19 H new ATOM 231 N ARG A 6 -4.120 -9.654 -1.488 1.00 0.37 N ATOM 232 CA ARG A 6 -5.522 -9.994 -1.349 1.00 0.42 C ATOM 233 C ARG A 6 -5.991 -10.649 -2.633 1.00 0.38 C ATOM 234 O ARG A 6 -5.971 -10.034 -3.700 1.00 0.37 O ATOM 235 CB ARG A 6 -6.352 -8.743 -1.037 1.00 0.50 C ATOM 236 CG ARG A 6 -7.763 -9.056 -0.572 1.00 0.96 C ATOM 237 CD ARG A 6 -8.508 -7.802 -0.141 1.00 1.31 C ATOM 238 NE ARG A 6 -9.837 -8.120 0.375 1.00 1.92 N ATOM 239 CZ ARG A 6 -10.792 -7.221 0.614 1.00 2.57 C ATOM 240 NH1 ARG A 6 -10.572 -5.926 0.407 1.00 2.77 N ATOM 241 NH2 ARG A 6 -11.970 -7.629 1.076 1.00 3.50 N ATOM 0 H ARG A 6 -3.843 -9.390 -2.433 1.00 0.37 H new ATOM 0 HA ARG A 6 -5.653 -10.688 -0.519 1.00 0.42 H new ATOM 0 HB2 ARG A 6 -5.844 -8.162 -0.267 1.00 0.50 H new ATOM 0 HB3 ARG A 6 -6.401 -8.117 -1.928 1.00 0.50 H new ATOM 0 HG2 ARG A 6 -8.311 -9.545 -1.377 1.00 0.96 H new ATOM 0 HG3 ARG A 6 -7.724 -9.759 0.260 1.00 0.96 H new ATOM 0 HD2 ARG A 6 -7.934 -7.282 0.626 1.00 1.31 H new ATOM 0 HD3 ARG A 6 -8.598 -7.122 -0.988 1.00 1.31 H new ATOM 0 HE ARG A 6 -10.049 -9.099 0.566 1.00 1.92 H new ATOM 0 HH11 ARG A 6 -9.665 -5.612 0.062 1.00 2.77 H new ATOM 0 HH12 ARG A 6 -11.310 -5.247 0.593 1.00 2.77 H new ATOM 0 HH21 ARG A 6 -12.136 -8.621 1.244 1.00 3.50 H new ATOM 0 HH22 ARG A 6 -12.708 -6.950 1.262 1.00 3.50 H new ATOM 255 N LYS A 7 -6.451 -11.878 -2.518 1.00 0.40 N ATOM 256 CA LYS A 7 -6.649 -12.732 -3.675 1.00 0.42 C ATOM 257 C LYS A 7 -8.073 -12.616 -4.177 1.00 0.45 C ATOM 258 O LYS A 7 -8.708 -13.599 -4.560 1.00 0.61 O ATOM 259 CB LYS A 7 -6.288 -14.184 -3.336 1.00 0.47 C ATOM 260 CG LYS A 7 -4.833 -14.358 -2.909 1.00 0.64 C ATOM 261 CD LYS A 7 -4.640 -14.073 -1.426 1.00 0.77 C ATOM 262 CE LYS A 7 -3.311 -13.391 -1.137 1.00 0.66 C ATOM 263 NZ LYS A 7 -3.125 -13.172 0.324 1.00 0.85 N ATOM 0 H LYS A 7 -6.697 -12.312 -1.628 1.00 0.40 H new ATOM 0 HA LYS A 7 -5.986 -12.404 -4.475 1.00 0.42 H new ATOM 0 HB2 LYS A 7 -6.939 -14.536 -2.536 1.00 0.47 H new ATOM 0 HB3 LYS A 7 -6.482 -14.812 -4.205 1.00 0.47 H new ATOM 0 HG2 LYS A 7 -4.509 -15.375 -3.129 1.00 0.64 H new ATOM 0 HG3 LYS A 7 -4.201 -13.689 -3.493 1.00 0.64 H new ATOM 0 HD2 LYS A 7 -5.455 -13.442 -1.071 1.00 0.77 H new ATOM 0 HD3 LYS A 7 -4.695 -15.008 -0.869 1.00 0.77 H new ATOM 0 HE2 LYS A 7 -2.494 -14.001 -1.523 1.00 0.66 H new ATOM 0 HE3 LYS A 7 -3.269 -12.435 -1.659 1.00 0.66 H new ATOM 0 HZ1 LYS A 7 -3.258 -12.164 0.544 1.00 0.85 H new ATOM 0 HZ2 LYS A 7 -3.822 -13.736 0.851 1.00 0.85 H new ATOM 0 HZ3 LYS A 7 -2.165 -13.463 0.599 1.00 0.85 H new ATOM 277 N ILE A 8 -8.551 -11.385 -4.182 1.00 0.47 N ATOM 278 CA ILE A 8 -9.880 -11.062 -4.647 1.00 0.53 C ATOM 279 C ILE A 8 -9.756 -10.238 -5.914 1.00 0.54 C ATOM 280 O ILE A 8 -10.673 -10.203 -6.736 1.00 0.66 O ATOM 281 CB ILE A 8 -10.658 -10.238 -3.598 1.00 0.62 C ATOM 282 CG1 ILE A 8 -10.425 -10.788 -2.186 1.00 0.66 C ATOM 283 CG2 ILE A 8 -12.144 -10.229 -3.928 1.00 0.72 C ATOM 284 CD1 ILE A 8 -10.967 -12.183 -1.968 1.00 1.17 C ATOM 0 H ILE A 8 -8.019 -10.576 -3.860 1.00 0.47 H new ATOM 0 HA ILE A 8 -10.422 -11.990 -4.827 1.00 0.53 H new ATOM 0 HB ILE A 8 -10.288 -9.213 -3.627 1.00 0.62 H new ATOM 0 HG12 ILE A 8 -9.354 -10.790 -1.981 1.00 0.66 H new ATOM 0 HG13 ILE A 8 -10.887 -10.114 -1.465 1.00 0.66 H new ATOM 0 HG21 ILE A 8 -12.679 -9.644 -3.180 1.00 0.72 H new ATOM 0 HG22 ILE A 8 -12.296 -9.785 -4.912 1.00 0.72 H new ATOM 0 HG23 ILE A 8 -12.523 -11.251 -3.929 1.00 0.72 H new ATOM 0 HD11 ILE A 8 -10.761 -12.498 -0.945 1.00 1.17 H new ATOM 0 HD12 ILE A 8 -12.044 -12.186 -2.139 1.00 1.17 H new ATOM 0 HD13 ILE A 8 -10.488 -12.872 -2.663 1.00 1.17 H new ATOM 296 N ASN A 9 -8.580 -9.602 -6.058 1.00 0.50 N ATOM 297 CA ASN A 9 -8.289 -8.659 -7.147 1.00 0.51 C ATOM 298 C ASN A 9 -9.483 -7.762 -7.441 1.00 0.56 C ATOM 299 O ASN A 9 -9.813 -7.483 -8.596 1.00 0.74 O ATOM 300 CB ASN A 9 -7.785 -9.369 -8.420 1.00 0.60 C ATOM 301 CG ASN A 9 -8.442 -10.709 -8.686 1.00 1.27 C ATOM 302 OD1 ASN A 9 -7.959 -11.749 -8.234 1.00 2.27 O ATOM 303 ND2 ASN A 9 -9.536 -10.704 -9.423 1.00 1.56 N ATOM 0 H ASN A 9 -7.799 -9.731 -5.415 1.00 0.50 H new ATOM 0 HA ASN A 9 -7.474 -8.022 -6.802 1.00 0.51 H new ATOM 0 HB2 ASN A 9 -7.955 -8.717 -9.277 1.00 0.60 H new ATOM 0 HB3 ASN A 9 -6.708 -9.515 -8.339 1.00 0.60 H new ATOM 0 HD21 ASN A 9 -10.011 -11.581 -9.636 1.00 1.56 H new ATOM 0 HD22 ASN A 9 -9.907 -9.823 -9.780 1.00 1.56 H new ATOM 310 N GLU A 10 -10.110 -7.305 -6.367 1.00 0.74 N ATOM 311 CA GLU A 10 -11.195 -6.352 -6.450 1.00 0.81 C ATOM 312 C GLU A 10 -10.626 -4.940 -6.494 1.00 0.77 C ATOM 313 O GLU A 10 -9.422 -4.756 -6.663 1.00 1.04 O ATOM 314 CB GLU A 10 -12.132 -6.510 -5.247 1.00 0.87 C ATOM 315 CG GLU A 10 -11.417 -6.444 -3.902 1.00 0.82 C ATOM 316 CD GLU A 10 -12.377 -6.344 -2.735 1.00 0.95 C ATOM 317 OE1 GLU A 10 -12.759 -5.211 -2.373 1.00 1.12 O ATOM 318 OE2 GLU A 10 -12.746 -7.395 -2.177 1.00 1.11 O ATOM 0 H GLU A 10 -9.877 -7.588 -5.415 1.00 0.74 H new ATOM 0 HA GLU A 10 -11.768 -6.537 -7.359 1.00 0.81 H new ATOM 0 HB2 GLU A 10 -12.891 -5.729 -5.284 1.00 0.87 H new ATOM 0 HB3 GLU A 10 -12.652 -7.464 -5.326 1.00 0.87 H new ATOM 0 HG2 GLU A 10 -10.796 -7.331 -3.781 1.00 0.82 H new ATOM 0 HG3 GLU A 10 -10.748 -5.583 -3.892 1.00 0.82 H new ATOM 325 N ALA A 11 -11.484 -3.957 -6.326 1.00 0.53 N ATOM 326 CA ALA A 11 -11.056 -2.571 -6.346 1.00 0.46 C ATOM 327 C ALA A 11 -11.168 -1.981 -4.954 1.00 0.38 C ATOM 328 O ALA A 11 -12.144 -2.231 -4.241 1.00 0.41 O ATOM 329 CB ALA A 11 -11.893 -1.775 -7.334 1.00 0.56 C ATOM 0 H ALA A 11 -12.484 -4.090 -6.174 1.00 0.53 H new ATOM 0 HA ALA A 11 -10.015 -2.523 -6.665 1.00 0.46 H new ATOM 0 HB1 ALA A 11 -11.561 -0.737 -7.339 1.00 0.56 H new ATOM 0 HB2 ALA A 11 -11.777 -2.197 -8.332 1.00 0.56 H new ATOM 0 HB3 ALA A 11 -12.942 -1.819 -7.041 1.00 0.56 H new ATOM 335 N ILE A 12 -10.172 -1.214 -4.553 1.00 0.34 N ATOM 336 CA ILE A 12 -10.155 -0.665 -3.214 1.00 0.32 C ATOM 337 C ILE A 12 -10.447 0.827 -3.236 1.00 0.28 C ATOM 338 O ILE A 12 -9.645 1.627 -3.719 1.00 0.33 O ATOM 339 CB ILE A 12 -8.804 -0.925 -2.515 1.00 0.39 C ATOM 340 CG1 ILE A 12 -8.480 -2.421 -2.529 1.00 0.42 C ATOM 341 CG2 ILE A 12 -8.829 -0.403 -1.087 1.00 0.46 C ATOM 342 CD1 ILE A 12 -9.502 -3.283 -1.816 1.00 0.98 C ATOM 0 H ILE A 12 -9.371 -0.959 -5.131 1.00 0.34 H new ATOM 0 HA ILE A 12 -10.937 -1.170 -2.647 1.00 0.32 H new ATOM 0 HB ILE A 12 -8.025 -0.392 -3.061 1.00 0.39 H new ATOM 0 HG12 ILE A 12 -8.398 -2.754 -3.564 1.00 0.42 H new ATOM 0 HG13 ILE A 12 -7.505 -2.575 -2.067 1.00 0.42 H new ATOM 0 HG21 ILE A 12 -7.867 -0.596 -0.612 1.00 0.46 H new ATOM 0 HG22 ILE A 12 -9.021 0.670 -1.095 1.00 0.46 H new ATOM 0 HG23 ILE A 12 -9.617 -0.908 -0.529 1.00 0.46 H new ATOM 0 HD11 ILE A 12 -9.199 -4.328 -1.872 1.00 0.98 H new ATOM 0 HD12 ILE A 12 -9.568 -2.980 -0.771 1.00 0.98 H new ATOM 0 HD13 ILE A 12 -10.475 -3.162 -2.291 1.00 0.98 H new ATOM 354 N GLN A 13 -11.620 1.179 -2.738 1.00 0.25 N ATOM 355 CA GLN A 13 -11.999 2.566 -2.558 1.00 0.26 C ATOM 356 C GLN A 13 -12.384 2.796 -1.109 1.00 0.25 C ATOM 357 O GLN A 13 -13.414 2.308 -0.634 1.00 0.30 O ATOM 358 CB GLN A 13 -13.151 2.944 -3.497 1.00 0.33 C ATOM 359 CG GLN A 13 -13.803 4.293 -3.202 1.00 0.40 C ATOM 360 CD GLN A 13 -12.812 5.442 -3.057 1.00 0.81 C ATOM 361 OE1 GLN A 13 -12.370 5.764 -1.957 1.00 1.62 O ATOM 362 NE2 GLN A 13 -12.448 6.058 -4.163 1.00 0.91 N ATOM 0 H GLN A 13 -12.334 0.511 -2.448 1.00 0.25 H new ATOM 0 HA GLN A 13 -11.151 3.204 -2.808 1.00 0.26 H new ATOM 0 HB2 GLN A 13 -12.778 2.953 -4.521 1.00 0.33 H new ATOM 0 HB3 GLN A 13 -13.915 2.168 -3.443 1.00 0.33 H new ATOM 0 HG2 GLN A 13 -14.503 4.530 -4.003 1.00 0.40 H new ATOM 0 HG3 GLN A 13 -14.385 4.211 -2.284 1.00 0.40 H new ATOM 0 HE21 GLN A 13 -12.834 5.765 -5.061 1.00 0.91 H new ATOM 0 HE22 GLN A 13 -11.780 6.828 -4.122 1.00 0.91 H new ATOM 371 N ILE A 14 -11.523 3.494 -0.397 1.00 0.25 N ATOM 372 CA ILE A 14 -11.769 3.811 0.992 1.00 0.26 C ATOM 373 C ILE A 14 -11.905 5.315 1.194 1.00 0.29 C ATOM 374 O ILE A 14 -11.010 6.102 0.824 1.00 0.30 O ATOM 375 CB ILE A 14 -10.686 3.240 1.941 1.00 0.26 C ATOM 376 CG1 ILE A 14 -9.265 3.610 1.481 1.00 0.28 C ATOM 377 CG2 ILE A 14 -10.842 1.730 2.054 1.00 0.29 C ATOM 378 CD1 ILE A 14 -8.696 2.706 0.407 1.00 0.31 C ATOM 0 H ILE A 14 -10.641 3.854 -0.762 1.00 0.25 H new ATOM 0 HA ILE A 14 -12.711 3.329 1.252 1.00 0.26 H new ATOM 0 HB ILE A 14 -10.829 3.689 2.924 1.00 0.26 H new ATOM 0 HG12 ILE A 14 -9.273 4.635 1.109 1.00 0.28 H new ATOM 0 HG13 ILE A 14 -8.600 3.589 2.345 1.00 0.28 H new ATOM 0 HG21 ILE A 14 -10.078 1.334 2.723 1.00 0.29 H new ATOM 0 HG22 ILE A 14 -11.829 1.495 2.452 1.00 0.29 H new ATOM 0 HG23 ILE A 14 -10.731 1.278 1.068 1.00 0.29 H new ATOM 0 HD11 ILE A 14 -7.692 3.040 0.144 1.00 0.31 H new ATOM 0 HD12 ILE A 14 -8.652 1.682 0.779 1.00 0.31 H new ATOM 0 HD13 ILE A 14 -9.334 2.744 -0.476 1.00 0.31 H new ATOM 390 N GLY A 15 -13.057 5.701 1.740 1.00 0.33 N ATOM 391 CA GLY A 15 -13.331 7.084 2.058 1.00 0.39 C ATOM 392 C GLY A 15 -13.670 7.893 0.830 1.00 0.59 C ATOM 393 O GLY A 15 -14.818 8.297 0.645 1.00 1.36 O ATOM 0 H GLY A 15 -13.817 5.061 1.970 1.00 0.33 H new ATOM 0 HA2 GLY A 15 -14.159 7.136 2.765 1.00 0.39 H new ATOM 0 HA3 GLY A 15 -12.463 7.521 2.551 1.00 0.39 H new ATOM 397 N ALA A 16 -12.662 8.085 -0.008 1.00 0.46 N ATOM 398 CA ALA A 16 -12.762 8.869 -1.233 1.00 0.51 C ATOM 399 C ALA A 16 -11.364 9.130 -1.762 1.00 0.49 C ATOM 400 O ALA A 16 -11.143 9.236 -2.968 1.00 0.71 O ATOM 401 CB ALA A 16 -13.474 10.200 -1.005 1.00 0.71 C ATOM 0 H ALA A 16 -11.733 7.693 0.146 1.00 0.46 H new ATOM 0 HA ALA A 16 -13.350 8.300 -1.953 1.00 0.51 H new ATOM 0 HB1 ALA A 16 -13.526 10.751 -1.944 1.00 0.71 H new ATOM 0 HB2 ALA A 16 -14.483 10.014 -0.637 1.00 0.71 H new ATOM 0 HB3 ALA A 16 -12.922 10.787 -0.270 1.00 0.71 H new ATOM 407 N ASP A 17 -10.420 9.211 -0.831 1.00 0.45 N ATOM 408 CA ASP A 17 -9.051 9.585 -1.146 1.00 0.47 C ATOM 409 C ASP A 17 -8.331 8.496 -1.913 1.00 0.40 C ATOM 410 O ASP A 17 -7.464 8.789 -2.736 1.00 0.45 O ATOM 411 CB ASP A 17 -8.263 9.928 0.124 1.00 0.53 C ATOM 412 CG ASP A 17 -8.241 11.420 0.395 1.00 1.10 C ATOM 413 OD1 ASP A 17 -9.250 11.955 0.898 1.00 1.80 O ATOM 414 OD2 ASP A 17 -7.222 12.068 0.073 1.00 1.04 O ATOM 0 H ASP A 17 -10.583 9.020 0.158 1.00 0.45 H new ATOM 0 HA ASP A 17 -9.107 10.470 -1.779 1.00 0.47 H new ATOM 0 HB2 ASP A 17 -8.706 9.412 0.976 1.00 0.53 H new ATOM 0 HB3 ASP A 17 -7.241 9.562 0.026 1.00 0.53 H new ATOM 419 N ILE A 18 -8.680 7.238 -1.673 1.00 0.35 N ATOM 420 CA ILE A 18 -7.934 6.162 -2.297 1.00 0.35 C ATOM 421 C ILE A 18 -8.833 5.278 -3.137 1.00 0.31 C ATOM 422 O ILE A 18 -9.628 4.498 -2.618 1.00 0.30 O ATOM 423 CB ILE A 18 -7.171 5.314 -1.259 1.00 0.41 C ATOM 424 CG1 ILE A 18 -6.178 6.185 -0.480 1.00 0.54 C ATOM 425 CG2 ILE A 18 -6.442 4.160 -1.939 1.00 0.41 C ATOM 426 CD1 ILE A 18 -5.093 6.802 -1.338 1.00 0.61 C ATOM 0 H ILE A 18 -9.450 6.947 -1.070 1.00 0.35 H new ATOM 0 HA ILE A 18 -7.201 6.630 -2.954 1.00 0.35 H new ATOM 0 HB ILE A 18 -7.895 4.900 -0.558 1.00 0.41 H new ATOM 0 HG12 ILE A 18 -6.726 6.982 0.023 1.00 0.54 H new ATOM 0 HG13 ILE A 18 -5.712 5.580 0.297 1.00 0.54 H new ATOM 0 HG21 ILE A 18 -5.910 3.574 -1.190 1.00 0.41 H new ATOM 0 HG22 ILE A 18 -7.165 3.524 -2.451 1.00 0.41 H new ATOM 0 HG23 ILE A 18 -5.730 4.556 -2.663 1.00 0.41 H new ATOM 0 HD11 ILE A 18 -4.432 7.403 -0.713 1.00 0.61 H new ATOM 0 HD12 ILE A 18 -4.517 6.012 -1.820 1.00 0.61 H new ATOM 0 HD13 ILE A 18 -5.548 7.436 -2.099 1.00 0.61 H new ATOM 438 N GLU A 19 -8.704 5.447 -4.440 1.00 0.34 N ATOM 439 CA GLU A 19 -9.340 4.577 -5.418 1.00 0.35 C ATOM 440 C GLU A 19 -8.262 3.942 -6.287 1.00 0.36 C ATOM 441 O GLU A 19 -7.606 4.645 -7.062 1.00 0.44 O ATOM 442 CB GLU A 19 -10.277 5.405 -6.302 1.00 0.47 C ATOM 443 CG GLU A 19 -10.990 4.607 -7.378 1.00 1.35 C ATOM 444 CD GLU A 19 -12.128 3.777 -6.833 1.00 1.71 C ATOM 445 OE1 GLU A 19 -13.189 4.350 -6.516 1.00 2.07 O ATOM 446 OE2 GLU A 19 -11.949 2.544 -6.702 1.00 2.27 O ATOM 0 H GLU A 19 -8.151 6.197 -4.855 1.00 0.34 H new ATOM 0 HA GLU A 19 -9.912 3.802 -4.907 1.00 0.35 H new ATOM 0 HB2 GLU A 19 -11.023 5.886 -5.669 1.00 0.47 H new ATOM 0 HB3 GLU A 19 -9.701 6.199 -6.777 1.00 0.47 H new ATOM 0 HG2 GLU A 19 -11.375 5.290 -8.136 1.00 1.35 H new ATOM 0 HG3 GLU A 19 -10.273 3.952 -7.873 1.00 1.35 H new ATOM 453 N VAL A 20 -8.070 2.630 -6.180 1.00 0.36 N ATOM 454 CA VAL A 20 -7.025 1.970 -6.959 1.00 0.43 C ATOM 455 C VAL A 20 -6.982 0.453 -6.742 1.00 0.39 C ATOM 456 O VAL A 20 -7.143 -0.042 -5.626 1.00 0.36 O ATOM 457 CB VAL A 20 -5.629 2.570 -6.639 1.00 0.52 C ATOM 458 CG1 VAL A 20 -5.284 2.406 -5.166 1.00 0.52 C ATOM 459 CG2 VAL A 20 -4.552 1.952 -7.516 1.00 0.67 C ATOM 0 H VAL A 20 -8.612 2.013 -5.575 1.00 0.36 H new ATOM 0 HA VAL A 20 -7.276 2.150 -8.004 1.00 0.43 H new ATOM 0 HB VAL A 20 -5.672 3.637 -6.858 1.00 0.52 H new ATOM 0 HG11 VAL A 20 -4.301 2.836 -4.973 1.00 0.52 H new ATOM 0 HG12 VAL A 20 -6.030 2.918 -4.558 1.00 0.52 H new ATOM 0 HG13 VAL A 20 -5.274 1.346 -4.911 1.00 0.52 H new ATOM 0 HG21 VAL A 20 -3.585 2.391 -7.269 1.00 0.67 H new ATOM 0 HG22 VAL A 20 -4.516 0.876 -7.344 1.00 0.67 H new ATOM 0 HG23 VAL A 20 -4.781 2.145 -8.564 1.00 0.67 H new ATOM 469 N LYS A 21 -6.826 -0.270 -7.845 1.00 0.44 N ATOM 470 CA LYS A 21 -6.443 -1.668 -7.816 1.00 0.44 C ATOM 471 C LYS A 21 -5.314 -1.917 -8.812 1.00 0.46 C ATOM 472 O LYS A 21 -5.528 -2.025 -10.016 1.00 0.57 O ATOM 473 CB LYS A 21 -7.646 -2.592 -8.074 1.00 0.55 C ATOM 474 CG LYS A 21 -8.753 -2.002 -8.954 1.00 1.51 C ATOM 475 CD LYS A 21 -8.339 -1.862 -10.409 1.00 2.23 C ATOM 476 CE LYS A 21 -9.418 -1.196 -11.247 1.00 3.01 C ATOM 477 NZ LYS A 21 -9.684 0.206 -10.821 1.00 3.67 N ATOM 0 H LYS A 21 -6.963 0.102 -8.785 1.00 0.44 H new ATOM 0 HA LYS A 21 -6.079 -1.907 -6.817 1.00 0.44 H new ATOM 0 HB2 LYS A 21 -7.285 -3.509 -8.540 1.00 0.55 H new ATOM 0 HB3 LYS A 21 -8.079 -2.872 -7.114 1.00 0.55 H new ATOM 0 HG2 LYS A 21 -9.637 -2.637 -8.892 1.00 1.51 H new ATOM 0 HG3 LYS A 21 -9.036 -1.023 -8.566 1.00 1.51 H new ATOM 0 HD2 LYS A 21 -7.421 -1.278 -10.470 1.00 2.23 H new ATOM 0 HD3 LYS A 21 -8.118 -2.847 -10.819 1.00 2.23 H new ATOM 0 HE2 LYS A 21 -9.117 -1.203 -12.295 1.00 3.01 H new ATOM 0 HE3 LYS A 21 -10.339 -1.775 -11.176 1.00 3.01 H new ATOM 0 HZ1 LYS A 21 -10.255 0.686 -11.545 1.00 3.67 H new ATOM 0 HZ2 LYS A 21 -10.201 0.202 -9.918 1.00 3.67 H new ATOM 0 HZ3 LYS A 21 -8.782 0.710 -10.702 1.00 3.67 H new ATOM 491 N VAL A 22 -4.102 -1.969 -8.303 1.00 0.40 N ATOM 492 CA VAL A 22 -2.957 -2.312 -9.131 1.00 0.42 C ATOM 493 C VAL A 22 -2.531 -3.728 -8.810 1.00 0.38 C ATOM 494 O VAL A 22 -1.975 -3.992 -7.752 1.00 0.39 O ATOM 495 CB VAL A 22 -1.766 -1.350 -8.922 1.00 0.54 C ATOM 496 CG1 VAL A 22 -0.564 -1.786 -9.752 1.00 1.32 C ATOM 497 CG2 VAL A 22 -2.160 0.078 -9.273 1.00 0.82 C ATOM 0 H VAL A 22 -3.880 -1.780 -7.325 1.00 0.40 H new ATOM 0 HA VAL A 22 -3.259 -2.224 -10.175 1.00 0.42 H new ATOM 0 HB VAL A 22 -1.487 -1.384 -7.869 1.00 0.54 H new ATOM 0 HG11 VAL A 22 0.262 -1.094 -9.588 1.00 1.32 H new ATOM 0 HG12 VAL A 22 -0.261 -2.790 -9.454 1.00 1.32 H new ATOM 0 HG13 VAL A 22 -0.832 -1.787 -10.808 1.00 1.32 H new ATOM 0 HG21 VAL A 22 -1.307 0.739 -9.119 1.00 0.82 H new ATOM 0 HG22 VAL A 22 -2.470 0.124 -10.317 1.00 0.82 H new ATOM 0 HG23 VAL A 22 -2.985 0.395 -8.635 1.00 0.82 H new ATOM 507 N ILE A 23 -2.803 -4.634 -9.721 1.00 0.39 N ATOM 508 CA ILE A 23 -2.549 -6.036 -9.480 1.00 0.38 C ATOM 509 C ILE A 23 -1.155 -6.406 -9.959 1.00 0.41 C ATOM 510 O ILE A 23 -0.793 -6.171 -11.118 1.00 0.50 O ATOM 511 CB ILE A 23 -3.618 -6.900 -10.169 1.00 0.45 C ATOM 512 CG1 ILE A 23 -5.012 -6.463 -9.693 1.00 0.51 C ATOM 513 CG2 ILE A 23 -3.390 -8.378 -9.872 1.00 0.48 C ATOM 514 CD1 ILE A 23 -6.144 -6.998 -10.544 1.00 1.39 C ATOM 0 H ILE A 23 -3.201 -4.425 -10.637 1.00 0.39 H new ATOM 0 HA ILE A 23 -2.602 -6.226 -8.408 1.00 0.38 H new ATOM 0 HB ILE A 23 -3.547 -6.761 -11.248 1.00 0.45 H new ATOM 0 HG12 ILE A 23 -5.155 -6.795 -8.665 1.00 0.51 H new ATOM 0 HG13 ILE A 23 -5.058 -5.374 -9.686 1.00 0.51 H new ATOM 0 HG21 ILE A 23 -4.157 -8.972 -10.369 1.00 0.48 H new ATOM 0 HG22 ILE A 23 -2.407 -8.675 -10.238 1.00 0.48 H new ATOM 0 HG23 ILE A 23 -3.442 -8.545 -8.796 1.00 0.48 H new ATOM 0 HD11 ILE A 23 -7.096 -6.647 -10.146 1.00 1.39 H new ATOM 0 HD12 ILE A 23 -6.027 -6.645 -11.569 1.00 1.39 H new ATOM 0 HD13 ILE A 23 -6.125 -8.088 -10.531 1.00 1.39 H new ATOM 526 N ALA A 24 -0.377 -6.980 -9.062 1.00 0.38 N ATOM 527 CA ALA A 24 1.024 -7.241 -9.333 1.00 0.45 C ATOM 528 C ALA A 24 1.379 -8.700 -9.097 1.00 0.41 C ATOM 529 O ALA A 24 0.528 -9.513 -8.723 1.00 0.39 O ATOM 530 CB ALA A 24 1.897 -6.336 -8.476 1.00 0.55 C ATOM 0 H ALA A 24 -0.692 -7.275 -8.138 1.00 0.38 H new ATOM 0 HA ALA A 24 1.208 -7.026 -10.385 1.00 0.45 H new ATOM 0 HB1 ALA A 24 2.947 -6.539 -8.686 1.00 0.55 H new ATOM 0 HB2 ALA A 24 1.676 -5.294 -8.705 1.00 0.55 H new ATOM 0 HB3 ALA A 24 1.694 -6.527 -7.422 1.00 0.55 H new ATOM 536 N VAL A 25 2.646 -9.023 -9.310 1.00 0.56 N ATOM 537 CA VAL A 25 3.112 -10.396 -9.235 1.00 0.60 C ATOM 538 C VAL A 25 3.597 -10.736 -7.829 1.00 0.56 C ATOM 539 O VAL A 25 4.521 -10.116 -7.307 1.00 0.78 O ATOM 540 CB VAL A 25 4.249 -10.651 -10.250 1.00 0.91 C ATOM 541 CG1 VAL A 25 4.659 -12.118 -10.253 1.00 1.48 C ATOM 542 CG2 VAL A 25 3.828 -10.208 -11.642 1.00 1.67 C ATOM 0 H VAL A 25 3.374 -8.345 -9.538 1.00 0.56 H new ATOM 0 HA VAL A 25 2.267 -11.039 -9.481 1.00 0.60 H new ATOM 0 HB VAL A 25 5.114 -10.061 -9.947 1.00 0.91 H new ATOM 0 HG11 VAL A 25 5.461 -12.270 -10.976 1.00 1.48 H new ATOM 0 HG12 VAL A 25 5.008 -12.400 -9.260 1.00 1.48 H new ATOM 0 HG13 VAL A 25 3.803 -12.735 -10.526 1.00 1.48 H new ATOM 0 HG21 VAL A 25 4.640 -10.395 -12.344 1.00 1.67 H new ATOM 0 HG22 VAL A 25 2.945 -10.768 -11.951 1.00 1.67 H new ATOM 0 HG23 VAL A 25 3.596 -9.143 -11.630 1.00 1.67 H new ATOM 552 N GLU A 26 2.941 -11.712 -7.221 1.00 0.43 N ATOM 553 CA GLU A 26 3.323 -12.210 -5.904 1.00 0.48 C ATOM 554 C GLU A 26 3.764 -13.668 -6.048 1.00 0.53 C ATOM 555 O GLU A 26 3.641 -14.482 -5.130 1.00 0.68 O ATOM 556 CB GLU A 26 2.125 -12.108 -4.953 1.00 0.51 C ATOM 557 CG GLU A 26 2.445 -12.352 -3.480 1.00 0.74 C ATOM 558 CD GLU A 26 2.960 -11.132 -2.747 1.00 1.01 C ATOM 559 OE1 GLU A 26 4.074 -10.669 -3.071 1.00 1.50 O ATOM 560 OE2 GLU A 26 2.264 -10.615 -1.850 1.00 1.85 O ATOM 0 H GLU A 26 2.130 -12.182 -7.624 1.00 0.43 H new ATOM 0 HA GLU A 26 4.142 -11.619 -5.495 1.00 0.48 H new ATOM 0 HB2 GLU A 26 1.684 -11.116 -5.054 1.00 0.51 H new ATOM 0 HB3 GLU A 26 1.368 -12.826 -5.268 1.00 0.51 H new ATOM 0 HG2 GLU A 26 1.546 -12.710 -2.979 1.00 0.74 H new ATOM 0 HG3 GLU A 26 3.188 -13.146 -3.408 1.00 0.74 H new ATOM 567 N GLY A 27 4.275 -13.987 -7.224 1.00 0.54 N ATOM 568 CA GLY A 27 4.635 -15.353 -7.543 1.00 0.60 C ATOM 569 C GLY A 27 3.478 -16.088 -8.189 1.00 0.69 C ATOM 570 O GLY A 27 3.395 -16.177 -9.415 1.00 0.80 O ATOM 0 H GLY A 27 4.449 -13.317 -7.973 1.00 0.54 H new ATOM 0 HA2 GLY A 27 5.493 -15.358 -8.215 1.00 0.60 H new ATOM 0 HA3 GLY A 27 4.938 -15.874 -6.635 1.00 0.60 H new ATOM 574 N ASP A 28 2.582 -16.599 -7.359 1.00 0.75 N ATOM 575 CA ASP A 28 1.365 -17.264 -7.828 1.00 0.93 C ATOM 576 C ASP A 28 0.172 -16.705 -7.081 1.00 0.85 C ATOM 577 O ASP A 28 -0.920 -17.273 -7.074 1.00 1.07 O ATOM 578 CB ASP A 28 1.445 -18.782 -7.621 1.00 1.21 C ATOM 579 CG ASP A 28 2.446 -19.449 -8.541 1.00 1.64 C ATOM 580 OD1 ASP A 28 3.659 -19.399 -8.241 1.00 2.21 O ATOM 581 OD2 ASP A 28 2.030 -20.021 -9.572 1.00 2.13 O ATOM 0 H ASP A 28 2.673 -16.567 -6.344 1.00 0.75 H new ATOM 0 HA ASP A 28 1.257 -17.077 -8.896 1.00 0.93 H new ATOM 0 HB2 ASP A 28 1.716 -18.989 -6.586 1.00 1.21 H new ATOM 0 HB3 ASP A 28 0.460 -19.219 -7.786 1.00 1.21 H new ATOM 586 N GLN A 29 0.404 -15.560 -6.480 1.00 0.61 N ATOM 587 CA GLN A 29 -0.556 -14.910 -5.617 1.00 0.54 C ATOM 588 C GLN A 29 -0.952 -13.571 -6.218 1.00 0.41 C ATOM 589 O GLN A 29 -0.131 -12.913 -6.853 1.00 0.38 O ATOM 590 CB GLN A 29 0.098 -14.721 -4.261 1.00 0.60 C ATOM 591 CG GLN A 29 -0.719 -13.956 -3.248 1.00 0.62 C ATOM 592 CD GLN A 29 -0.085 -14.015 -1.876 1.00 0.73 C ATOM 593 OE1 GLN A 29 -0.154 -12.919 -1.151 1.00 1.01 O flip ATOM 594 NE2 GLN A 29 0.512 -15.022 -1.497 1.00 0.74 N flip ATOM 0 H GLN A 29 1.279 -15.046 -6.579 1.00 0.61 H new ATOM 0 HA GLN A 29 -1.459 -15.511 -5.510 1.00 0.54 H new ATOM 0 HB2 GLN A 29 0.330 -15.703 -3.848 1.00 0.60 H new ATOM 0 HB3 GLN A 29 1.046 -14.203 -4.403 1.00 0.60 H new ATOM 0 HG2 GLN A 29 -0.813 -12.917 -3.563 1.00 0.62 H new ATOM 0 HG3 GLN A 29 -1.727 -14.369 -3.204 1.00 0.62 H new ATOM 0 HE21 GLN A 29 0.541 -15.851 -2.090 1.00 0.74 H new ATOM 0 HE22 GLN A 29 0.978 -15.028 -0.589 1.00 0.74 H new ATOM 603 N VAL A 30 -2.197 -13.167 -6.031 1.00 0.37 N ATOM 604 CA VAL A 30 -2.649 -11.910 -6.588 1.00 0.31 C ATOM 605 C VAL A 30 -2.880 -10.884 -5.499 1.00 0.24 C ATOM 606 O VAL A 30 -3.519 -11.138 -4.472 1.00 0.28 O ATOM 607 CB VAL A 30 -3.918 -12.055 -7.459 1.00 0.42 C ATOM 608 CG1 VAL A 30 -3.607 -12.806 -8.744 1.00 1.08 C ATOM 609 CG2 VAL A 30 -5.026 -12.752 -6.686 1.00 0.98 C ATOM 0 H VAL A 30 -2.902 -13.684 -5.505 1.00 0.37 H new ATOM 0 HA VAL A 30 -1.849 -11.565 -7.243 1.00 0.31 H new ATOM 0 HB VAL A 30 -4.263 -11.055 -7.723 1.00 0.42 H new ATOM 0 HG11 VAL A 30 -4.514 -12.896 -9.341 1.00 1.08 H new ATOM 0 HG12 VAL A 30 -2.852 -12.261 -9.311 1.00 1.08 H new ATOM 0 HG13 VAL A 30 -3.231 -13.800 -8.502 1.00 1.08 H new ATOM 0 HG21 VAL A 30 -5.909 -12.843 -7.318 1.00 0.98 H new ATOM 0 HG22 VAL A 30 -4.691 -13.745 -6.385 1.00 0.98 H new ATOM 0 HG23 VAL A 30 -5.273 -12.169 -5.799 1.00 0.98 H new ATOM 619 N LYS A 31 -2.273 -9.748 -5.699 1.00 0.20 N ATOM 620 CA LYS A 31 -2.312 -8.688 -4.735 1.00 0.21 C ATOM 621 C LYS A 31 -2.521 -7.351 -5.441 1.00 0.22 C ATOM 622 O LYS A 31 -2.104 -7.182 -6.588 1.00 0.25 O ATOM 623 CB LYS A 31 -1.003 -8.723 -3.968 1.00 0.31 C ATOM 624 CG LYS A 31 0.165 -8.266 -4.822 1.00 0.38 C ATOM 625 CD LYS A 31 1.497 -8.500 -4.157 1.00 0.55 C ATOM 626 CE LYS A 31 1.552 -7.864 -2.788 1.00 0.64 C ATOM 627 NZ LYS A 31 2.908 -7.994 -2.191 1.00 0.91 N ATOM 0 H LYS A 31 -1.736 -9.532 -6.539 1.00 0.20 H new ATOM 0 HA LYS A 31 -3.143 -8.813 -4.040 1.00 0.21 H new ATOM 0 HB2 LYS A 31 -1.081 -8.085 -3.088 1.00 0.31 H new ATOM 0 HB3 LYS A 31 -0.818 -9.736 -3.612 1.00 0.31 H new ATOM 0 HG2 LYS A 31 0.142 -8.794 -5.775 1.00 0.38 H new ATOM 0 HG3 LYS A 31 0.055 -7.204 -5.043 1.00 0.38 H new ATOM 0 HD2 LYS A 31 1.678 -9.571 -4.069 1.00 0.55 H new ATOM 0 HD3 LYS A 31 2.293 -8.093 -4.781 1.00 0.55 H new ATOM 0 HE2 LYS A 31 1.284 -6.810 -2.862 1.00 0.64 H new ATOM 0 HE3 LYS A 31 0.817 -8.335 -2.135 1.00 0.64 H new ATOM 0 HZ1 LYS A 31 3.032 -7.275 -1.450 1.00 0.91 H new ATOM 0 HZ2 LYS A 31 3.015 -8.941 -1.775 1.00 0.91 H new ATOM 0 HZ3 LYS A 31 3.627 -7.857 -2.930 1.00 0.91 H new ATOM 641 N LEU A 32 -3.174 -6.422 -4.770 1.00 0.27 N ATOM 642 CA LEU A 32 -3.313 -5.069 -5.290 1.00 0.30 C ATOM 643 C LEU A 32 -2.277 -4.168 -4.637 1.00 0.29 C ATOM 644 O LEU A 32 -1.687 -4.532 -3.629 1.00 0.33 O ATOM 645 CB LEU A 32 -4.715 -4.509 -5.036 1.00 0.43 C ATOM 646 CG LEU A 32 -5.223 -4.660 -3.598 1.00 0.53 C ATOM 647 CD1 LEU A 32 -5.146 -3.331 -2.863 1.00 0.57 C ATOM 648 CD2 LEU A 32 -6.643 -5.208 -3.591 1.00 0.75 C ATOM 0 H LEU A 32 -3.617 -6.576 -3.864 1.00 0.27 H new ATOM 0 HA LEU A 32 -3.156 -5.102 -6.368 1.00 0.30 H new ATOM 0 HB2 LEU A 32 -4.720 -3.451 -5.298 1.00 0.43 H new ATOM 0 HB3 LEU A 32 -5.415 -5.007 -5.707 1.00 0.43 H new ATOM 0 HG LEU A 32 -4.583 -5.371 -3.075 1.00 0.53 H new ATOM 0 HD11 LEU A 32 -5.511 -3.457 -1.844 1.00 0.57 H new ATOM 0 HD12 LEU A 32 -4.112 -2.988 -2.838 1.00 0.57 H new ATOM 0 HD13 LEU A 32 -5.760 -2.593 -3.379 1.00 0.57 H new ATOM 0 HD21 LEU A 32 -6.989 -5.309 -2.562 1.00 0.75 H new ATOM 0 HD22 LEU A 32 -7.300 -4.524 -4.129 1.00 0.75 H new ATOM 0 HD23 LEU A 32 -6.659 -6.184 -4.077 1.00 0.75 H new ATOM 660 N GLY A 33 -2.045 -3.013 -5.219 1.00 0.29 N ATOM 661 CA GLY A 33 -1.144 -2.055 -4.623 1.00 0.29 C ATOM 662 C GLY A 33 -1.685 -0.655 -4.734 1.00 0.30 C ATOM 663 O GLY A 33 -2.088 -0.232 -5.819 1.00 0.41 O ATOM 0 H GLY A 33 -2.465 -2.716 -6.100 1.00 0.29 H new ATOM 0 HA2 GLY A 33 -0.986 -2.304 -3.574 1.00 0.29 H new ATOM 0 HA3 GLY A 33 -0.172 -2.112 -5.114 1.00 0.29 H new ATOM 667 N ILE A 34 -1.726 0.061 -3.623 1.00 0.26 N ATOM 668 CA ILE A 34 -2.190 1.434 -3.648 1.00 0.30 C ATOM 669 C ILE A 34 -0.999 2.374 -3.792 1.00 0.29 C ATOM 670 O ILE A 34 -0.071 2.361 -2.981 1.00 0.27 O ATOM 671 CB ILE A 34 -3.036 1.810 -2.404 1.00 0.34 C ATOM 672 CG1 ILE A 34 -2.168 1.990 -1.158 1.00 0.35 C ATOM 673 CG2 ILE A 34 -4.096 0.748 -2.162 1.00 0.36 C ATOM 674 CD1 ILE A 34 -2.672 3.084 -0.245 1.00 1.16 C ATOM 0 H ILE A 34 -1.447 -0.282 -2.704 1.00 0.26 H new ATOM 0 HA ILE A 34 -2.850 1.538 -4.509 1.00 0.30 H new ATOM 0 HB ILE A 34 -3.519 2.767 -2.604 1.00 0.34 H new ATOM 0 HG12 ILE A 34 -2.133 1.050 -0.607 1.00 0.35 H new ATOM 0 HG13 ILE A 34 -1.147 2.219 -1.462 1.00 0.35 H new ATOM 0 HG21 ILE A 34 -4.687 1.017 -1.287 1.00 0.36 H new ATOM 0 HG22 ILE A 34 -4.748 0.679 -3.033 1.00 0.36 H new ATOM 0 HG23 ILE A 34 -3.614 -0.215 -1.992 1.00 0.36 H new ATOM 0 HD11 ILE A 34 -2.016 3.165 0.622 1.00 1.16 H new ATOM 0 HD12 ILE A 34 -2.681 4.032 -0.783 1.00 1.16 H new ATOM 0 HD13 ILE A 34 -3.683 2.845 0.086 1.00 1.16 H new ATOM 686 N ASP A 35 -0.995 3.157 -4.853 1.00 0.36 N ATOM 687 CA ASP A 35 0.099 4.081 -5.097 1.00 0.37 C ATOM 688 C ASP A 35 -0.382 5.514 -4.969 1.00 0.38 C ATOM 689 O ASP A 35 -1.446 5.878 -5.484 1.00 0.51 O ATOM 690 CB ASP A 35 0.716 3.836 -6.473 1.00 0.53 C ATOM 691 CG ASP A 35 1.762 4.872 -6.845 1.00 1.15 C ATOM 692 OD1 ASP A 35 2.789 4.961 -6.146 1.00 1.94 O ATOM 693 OD2 ASP A 35 1.567 5.583 -7.860 1.00 1.40 O ATOM 0 H ASP A 35 -1.732 3.173 -5.558 1.00 0.36 H new ATOM 0 HA ASP A 35 0.871 3.909 -4.346 1.00 0.37 H new ATOM 0 HB2 ASP A 35 1.171 2.846 -6.490 1.00 0.53 H new ATOM 0 HB3 ASP A 35 -0.073 3.838 -7.225 1.00 0.53 H new ATOM 698 N ALA A 36 0.399 6.320 -4.272 1.00 0.34 N ATOM 699 CA ALA A 36 0.018 7.685 -3.975 1.00 0.42 C ATOM 700 C ALA A 36 1.192 8.632 -4.162 1.00 0.46 C ATOM 701 O ALA A 36 2.339 8.262 -3.895 1.00 0.49 O ATOM 702 CB ALA A 36 -0.503 7.775 -2.550 1.00 0.48 C ATOM 0 H ALA A 36 1.308 6.047 -3.899 1.00 0.34 H new ATOM 0 HA ALA A 36 -0.770 7.981 -4.668 1.00 0.42 H new ATOM 0 HB1 ALA A 36 -0.788 8.804 -2.331 1.00 0.48 H new ATOM 0 HB2 ALA A 36 -1.372 7.126 -2.439 1.00 0.48 H new ATOM 0 HB3 ALA A 36 0.277 7.460 -1.857 1.00 0.48 H new ATOM 708 N PRO A 37 0.914 9.880 -4.586 1.00 0.54 N ATOM 709 CA PRO A 37 1.938 10.914 -4.804 1.00 0.63 C ATOM 710 C PRO A 37 2.537 11.442 -3.494 1.00 0.61 C ATOM 711 O PRO A 37 2.987 12.585 -3.426 1.00 0.65 O ATOM 712 CB PRO A 37 1.179 12.038 -5.528 1.00 0.71 C ATOM 713 CG PRO A 37 -0.133 11.448 -5.927 1.00 0.77 C ATOM 714 CD PRO A 37 -0.427 10.380 -4.919 1.00 0.62 C ATOM 0 HA PRO A 37 2.784 10.519 -5.366 1.00 0.63 H new ATOM 0 HB2 PRO A 37 1.038 12.899 -4.875 1.00 0.71 H new ATOM 0 HB3 PRO A 37 1.733 12.386 -6.400 1.00 0.71 H new ATOM 0 HG2 PRO A 37 -0.916 12.206 -5.933 1.00 0.77 H new ATOM 0 HG3 PRO A 37 -0.084 11.032 -6.933 1.00 0.77 H new ATOM 0 HD2 PRO A 37 -0.941 10.778 -4.044 1.00 0.62 H new ATOM 0 HD3 PRO A 37 -1.062 9.596 -5.332 1.00 0.62 H new ATOM 722 N LYS A 38 2.520 10.595 -2.466 1.00 0.59 N ATOM 723 CA LYS A 38 3.153 10.888 -1.182 1.00 0.63 C ATOM 724 C LYS A 38 2.442 12.020 -0.433 1.00 0.68 C ATOM 725 O LYS A 38 3.019 12.681 0.426 1.00 1.12 O ATOM 726 CB LYS A 38 4.636 11.194 -1.392 1.00 0.73 C ATOM 727 CG LYS A 38 5.446 11.247 -0.112 1.00 1.19 C ATOM 728 CD LYS A 38 5.212 10.020 0.753 1.00 0.90 C ATOM 729 CE LYS A 38 6.392 9.786 1.675 1.00 0.92 C ATOM 730 NZ LYS A 38 6.621 10.929 2.598 1.00 1.86 N ATOM 0 H LYS A 38 2.065 9.683 -2.501 1.00 0.59 H new ATOM 0 HA LYS A 38 3.066 10.004 -0.551 1.00 0.63 H new ATOM 0 HB2 LYS A 38 5.063 10.435 -2.048 1.00 0.73 H new ATOM 0 HB3 LYS A 38 4.729 12.150 -1.908 1.00 0.73 H new ATOM 0 HG2 LYS A 38 6.506 11.324 -0.355 1.00 1.19 H new ATOM 0 HG3 LYS A 38 5.182 12.143 0.449 1.00 1.19 H new ATOM 0 HD2 LYS A 38 4.304 10.151 1.341 1.00 0.90 H new ATOM 0 HD3 LYS A 38 5.059 9.146 0.120 1.00 0.90 H new ATOM 0 HE2 LYS A 38 6.222 8.880 2.257 1.00 0.92 H new ATOM 0 HE3 LYS A 38 7.289 9.618 1.079 1.00 0.92 H new ATOM 0 HZ1 LYS A 38 7.347 10.671 3.297 1.00 1.86 H new ATOM 0 HZ2 LYS A 38 6.942 11.755 2.054 1.00 1.86 H new ATOM 0 HZ3 LYS A 38 5.734 11.161 3.090 1.00 1.86 H new ATOM 744 N HIS A 39 1.176 12.229 -0.755 1.00 0.67 N ATOM 745 CA HIS A 39 0.321 13.099 0.048 1.00 0.67 C ATOM 746 C HIS A 39 0.055 12.446 1.416 1.00 0.62 C ATOM 747 O HIS A 39 0.611 11.390 1.729 1.00 0.70 O ATOM 748 CB HIS A 39 -1.017 13.347 -0.671 1.00 0.69 C ATOM 749 CG HIS A 39 -1.904 12.139 -0.679 1.00 0.60 C ATOM 750 ND1 HIS A 39 -3.251 12.004 -0.653 1.00 0.57 N flip ATOM 751 CD2 HIS A 39 -1.397 10.867 -0.649 1.00 0.59 C flip ATOM 752 CE1 HIS A 39 -3.521 10.657 -0.612 1.00 0.55 C flip ATOM 753 NE2 HIS A 39 -2.373 10.005 -0.603 1.00 0.54 N flip ATOM 0 H HIS A 39 0.715 11.811 -1.563 1.00 0.67 H new ATOM 0 HA HIS A 39 0.828 14.053 0.190 1.00 0.67 H new ATOM 0 HB2 HIS A 39 -1.538 14.172 -0.185 1.00 0.69 H new ATOM 0 HB3 HIS A 39 -0.821 13.655 -1.698 1.00 0.69 H new ATOM 0 HD1 HIS A 39 -3.936 12.760 -0.662 1.00 0.57 H new ATOM 0 HD2 HIS A 39 -0.347 10.616 -0.662 1.00 0.59 H new ATOM 0 HE1 HIS A 39 -4.503 10.209 -0.591 1.00 0.55 H new ATOM 762 N ILE A 40 -0.835 13.045 2.185 1.00 0.63 N ATOM 763 CA ILE A 40 -1.220 12.518 3.482 1.00 0.64 C ATOM 764 C ILE A 40 -2.387 11.563 3.326 1.00 0.44 C ATOM 765 O ILE A 40 -3.130 11.630 2.347 1.00 0.44 O ATOM 766 CB ILE A 40 -1.635 13.625 4.472 1.00 0.85 C ATOM 767 CG1 ILE A 40 -2.928 14.303 3.988 1.00 0.90 C ATOM 768 CG2 ILE A 40 -0.509 14.637 4.653 1.00 1.06 C ATOM 769 CD1 ILE A 40 -2.723 15.501 3.080 1.00 1.02 C ATOM 0 H ILE A 40 -1.311 13.910 1.929 1.00 0.63 H new ATOM 0 HA ILE A 40 -0.344 12.008 3.883 1.00 0.64 H new ATOM 0 HB ILE A 40 -1.829 13.176 5.446 1.00 0.85 H new ATOM 0 HG12 ILE A 40 -3.532 13.565 3.460 1.00 0.90 H new ATOM 0 HG13 ILE A 40 -3.502 14.620 4.859 1.00 0.90 H new ATOM 0 HG21 ILE A 40 -0.823 15.409 5.355 1.00 1.06 H new ATOM 0 HG22 ILE A 40 0.375 14.132 5.041 1.00 1.06 H new ATOM 0 HG23 ILE A 40 -0.273 15.095 3.692 1.00 1.06 H new ATOM 0 HD11 ILE A 40 -3.692 15.910 2.792 1.00 1.02 H new ATOM 0 HD12 ILE A 40 -2.150 16.263 3.607 1.00 1.02 H new ATOM 0 HD13 ILE A 40 -2.180 15.192 2.187 1.00 1.02 H new ATOM 781 N ASP A 41 -2.528 10.657 4.265 1.00 0.43 N ATOM 782 CA ASP A 41 -3.607 9.702 4.217 1.00 0.34 C ATOM 783 C ASP A 41 -4.744 10.095 5.150 1.00 0.31 C ATOM 784 O ASP A 41 -4.635 10.022 6.373 1.00 0.38 O ATOM 785 CB ASP A 41 -3.081 8.296 4.508 1.00 0.54 C ATOM 786 CG ASP A 41 -2.333 8.152 5.818 1.00 0.90 C ATOM 787 OD1 ASP A 41 -1.369 8.910 6.023 1.00 1.36 O ATOM 788 OD2 ASP A 41 -2.734 7.329 6.664 1.00 1.05 O ATOM 0 H ASP A 41 -1.909 10.562 5.070 1.00 0.43 H new ATOM 0 HA ASP A 41 -4.023 9.701 3.210 1.00 0.34 H new ATOM 0 HB2 ASP A 41 -3.922 7.602 4.509 1.00 0.54 H new ATOM 0 HB3 ASP A 41 -2.421 7.996 3.695 1.00 0.54 H new ATOM 793 N ILE A 42 -5.844 10.514 4.540 1.00 0.28 N ATOM 794 CA ILE A 42 -7.027 10.946 5.270 1.00 0.30 C ATOM 795 C ILE A 42 -7.794 9.724 5.748 1.00 0.29 C ATOM 796 O ILE A 42 -7.718 8.672 5.121 1.00 0.31 O ATOM 797 CB ILE A 42 -7.960 11.786 4.369 1.00 0.38 C ATOM 798 CG1 ILE A 42 -7.145 12.751 3.499 1.00 0.41 C ATOM 799 CG2 ILE A 42 -8.976 12.549 5.209 1.00 0.47 C ATOM 800 CD1 ILE A 42 -6.415 13.820 4.281 1.00 1.28 C ATOM 0 H ILE A 42 -5.941 10.564 3.526 1.00 0.28 H new ATOM 0 HA ILE A 42 -6.703 11.556 6.113 1.00 0.30 H new ATOM 0 HB ILE A 42 -8.502 11.106 3.712 1.00 0.38 H new ATOM 0 HG12 ILE A 42 -6.419 12.178 2.922 1.00 0.41 H new ATOM 0 HG13 ILE A 42 -7.813 13.231 2.784 1.00 0.41 H new ATOM 0 HG21 ILE A 42 -9.623 13.134 4.555 1.00 0.47 H new ATOM 0 HG22 ILE A 42 -9.580 11.843 5.780 1.00 0.47 H new ATOM 0 HG23 ILE A 42 -8.454 13.217 5.894 1.00 0.47 H new ATOM 0 HD11 ILE A 42 -5.863 14.461 3.593 1.00 1.28 H new ATOM 0 HD12 ILE A 42 -7.135 14.420 4.837 1.00 1.28 H new ATOM 0 HD13 ILE A 42 -5.720 13.351 4.977 1.00 1.28 H new ATOM 812 N HIS A 43 -8.510 9.841 6.860 1.00 0.31 N ATOM 813 CA HIS A 43 -9.292 8.721 7.375 1.00 0.33 C ATOM 814 C HIS A 43 -10.629 9.211 7.895 1.00 0.45 C ATOM 815 O HIS A 43 -10.798 10.397 8.161 1.00 0.52 O ATOM 816 CB HIS A 43 -8.557 7.986 8.501 1.00 0.30 C ATOM 817 CG HIS A 43 -7.139 7.637 8.182 1.00 0.27 C ATOM 818 ND1 HIS A 43 -6.089 7.930 9.017 1.00 0.37 N ATOM 819 CD2 HIS A 43 -6.600 7.016 7.106 1.00 0.23 C ATOM 820 CE1 HIS A 43 -4.970 7.508 8.472 1.00 0.38 C ATOM 821 NE2 HIS A 43 -5.245 6.948 7.312 1.00 0.28 N ATOM 0 H HIS A 43 -8.566 10.692 7.419 1.00 0.31 H new ATOM 0 HA HIS A 43 -9.444 8.026 6.550 1.00 0.33 H new ATOM 0 HB2 HIS A 43 -8.574 8.607 9.397 1.00 0.30 H new ATOM 0 HB3 HIS A 43 -9.100 7.071 8.737 1.00 0.30 H new ATOM 0 HD2 HIS A 43 -7.137 6.644 6.246 1.00 0.23 H new ATOM 0 HE1 HIS A 43 -3.985 7.605 8.905 1.00 0.38 H new ATOM 0 HE2 HIS A 43 -4.565 6.534 6.674 1.00 0.28 H new ATOM 830 N ARG A 44 -11.572 8.291 8.044 1.00 0.52 N ATOM 831 CA ARG A 44 -12.888 8.628 8.568 1.00 0.70 C ATOM 832 C ARG A 44 -12.845 8.661 10.094 1.00 0.87 C ATOM 833 O ARG A 44 -12.908 9.727 10.705 1.00 1.74 O ATOM 834 CB ARG A 44 -13.934 7.621 8.074 1.00 0.99 C ATOM 835 CG ARG A 44 -15.363 7.990 8.434 1.00 1.38 C ATOM 836 CD ARG A 44 -16.353 6.957 7.914 1.00 1.75 C ATOM 837 NE ARG A 44 -17.739 7.353 8.155 1.00 2.71 N ATOM 838 CZ ARG A 44 -18.799 6.656 7.746 1.00 3.43 C ATOM 839 NH1 ARG A 44 -18.641 5.488 7.129 1.00 3.41 N ATOM 840 NH2 ARG A 44 -20.021 7.115 7.982 1.00 4.52 N ATOM 0 H ARG A 44 -11.450 7.306 7.809 1.00 0.52 H new ATOM 0 HA ARG A 44 -13.173 9.616 8.206 1.00 0.70 H new ATOM 0 HB2 ARG A 44 -13.854 7.532 6.991 1.00 0.99 H new ATOM 0 HB3 ARG A 44 -13.706 6.641 8.492 1.00 0.99 H new ATOM 0 HG2 ARG A 44 -15.457 8.073 9.517 1.00 1.38 H new ATOM 0 HG3 ARG A 44 -15.603 8.968 8.017 1.00 1.38 H new ATOM 0 HD2 ARG A 44 -16.198 6.814 6.845 1.00 1.75 H new ATOM 0 HD3 ARG A 44 -16.162 5.998 8.395 1.00 1.75 H new ATOM 0 HE ARG A 44 -17.906 8.218 8.669 1.00 2.71 H new ATOM 0 HH11 ARG A 44 -17.704 5.120 6.966 1.00 3.41 H new ATOM 0 HH12 ARG A 44 -19.457 4.960 6.819 1.00 3.41 H new ATOM 0 HH21 ARG A 44 -20.147 7.999 8.475 1.00 4.52 H new ATOM 0 HH22 ARG A 44 -20.834 6.584 7.670 1.00 4.52 H new ATOM 854 N LYS A 45 -12.718 7.490 10.703 1.00 0.90 N ATOM 855 CA LYS A 45 -12.630 7.383 12.153 1.00 0.97 C ATOM 856 C LYS A 45 -11.451 6.502 12.554 1.00 1.10 C ATOM 857 O LYS A 45 -10.441 6.982 13.066 1.00 2.07 O ATOM 858 CB LYS A 45 -13.923 6.788 12.724 1.00 1.13 C ATOM 859 CG LYS A 45 -15.172 7.615 12.458 1.00 1.58 C ATOM 860 CD LYS A 45 -15.188 8.902 13.265 1.00 2.14 C ATOM 861 CE LYS A 45 -16.508 9.639 13.103 1.00 2.99 C ATOM 862 NZ LYS A 45 -17.666 8.825 13.568 1.00 3.41 N ATOM 0 H LYS A 45 -12.673 6.597 10.213 1.00 0.90 H new ATOM 0 HA LYS A 45 -12.483 8.384 12.557 1.00 0.97 H new ATOM 0 HB2 LYS A 45 -14.066 5.793 12.304 1.00 1.13 H new ATOM 0 HB3 LYS A 45 -13.807 6.666 13.801 1.00 1.13 H new ATOM 0 HG2 LYS A 45 -15.229 7.853 11.396 1.00 1.58 H new ATOM 0 HG3 LYS A 45 -16.056 7.025 12.700 1.00 1.58 H new ATOM 0 HD2 LYS A 45 -15.022 8.675 14.318 1.00 2.14 H new ATOM 0 HD3 LYS A 45 -14.368 9.545 12.945 1.00 2.14 H new ATOM 0 HE2 LYS A 45 -16.473 10.572 13.665 1.00 2.99 H new ATOM 0 HE3 LYS A 45 -16.649 9.903 12.055 1.00 2.99 H new ATOM 0 HZ1 LYS A 45 -18.279 9.408 14.173 1.00 3.41 H new ATOM 0 HZ2 LYS A 45 -18.208 8.491 12.746 1.00 3.41 H new ATOM 0 HZ3 LYS A 45 -17.320 8.008 14.110 1.00 3.41 H new ATOM 876 N GLU A 46 -11.578 5.214 12.270 1.00 0.79 N ATOM 877 CA GLU A 46 -10.627 4.206 12.731 1.00 0.83 C ATOM 878 C GLU A 46 -9.653 3.811 11.620 1.00 0.92 C ATOM 879 O GLU A 46 -9.353 2.635 11.444 1.00 1.78 O ATOM 880 CB GLU A 46 -11.411 2.984 13.205 1.00 0.95 C ATOM 881 CG GLU A 46 -12.358 2.438 12.146 1.00 1.87 C ATOM 882 CD GLU A 46 -13.320 1.410 12.692 1.00 2.53 C ATOM 883 OE1 GLU A 46 -12.951 0.220 12.765 1.00 3.10 O ATOM 884 OE2 GLU A 46 -14.456 1.790 13.047 1.00 2.94 O ATOM 0 H GLU A 46 -12.344 4.835 11.713 1.00 0.79 H new ATOM 0 HA GLU A 46 -10.037 4.618 13.550 1.00 0.83 H new ATOM 0 HB2 GLU A 46 -10.711 2.201 13.497 1.00 0.95 H new ATOM 0 HB3 GLU A 46 -11.983 3.249 14.094 1.00 0.95 H new ATOM 0 HG2 GLU A 46 -12.923 3.262 11.711 1.00 1.87 H new ATOM 0 HG3 GLU A 46 -11.775 1.991 11.340 1.00 1.87 H new ATOM 891 N ILE A 47 -9.135 4.825 10.923 1.00 0.52 N ATOM 892 CA ILE A 47 -8.292 4.669 9.722 1.00 0.42 C ATOM 893 C ILE A 47 -8.884 3.685 8.709 1.00 0.37 C ATOM 894 O ILE A 47 -8.873 2.468 8.885 1.00 0.40 O ATOM 895 CB ILE A 47 -6.805 4.319 10.013 1.00 0.46 C ATOM 896 CG1 ILE A 47 -6.616 2.885 10.510 1.00 0.53 C ATOM 897 CG2 ILE A 47 -6.231 5.294 11.029 1.00 0.52 C ATOM 898 CD1 ILE A 47 -5.172 2.439 10.552 1.00 0.61 C ATOM 0 H ILE A 47 -9.290 5.800 11.178 1.00 0.52 H new ATOM 0 HA ILE A 47 -8.290 5.665 9.278 1.00 0.42 H new ATOM 0 HB ILE A 47 -6.271 4.403 9.067 1.00 0.46 H new ATOM 0 HG12 ILE A 47 -7.043 2.797 11.509 1.00 0.53 H new ATOM 0 HG13 ILE A 47 -7.177 2.210 9.864 1.00 0.53 H new ATOM 0 HG21 ILE A 47 -5.189 5.042 11.227 1.00 0.52 H new ATOM 0 HG22 ILE A 47 -6.290 6.308 10.634 1.00 0.52 H new ATOM 0 HG23 ILE A 47 -6.802 5.232 11.956 1.00 0.52 H new ATOM 0 HD11 ILE A 47 -5.119 1.412 10.914 1.00 0.61 H new ATOM 0 HD12 ILE A 47 -4.745 2.493 9.550 1.00 0.61 H new ATOM 0 HD13 ILE A 47 -4.610 3.090 11.221 1.00 0.61 H new ATOM 910 N TYR A 48 -9.397 4.231 7.625 1.00 0.32 N ATOM 911 CA TYR A 48 -10.050 3.421 6.616 1.00 0.30 C ATOM 912 C TYR A 48 -9.038 2.841 5.626 1.00 0.29 C ATOM 913 O TYR A 48 -9.373 2.008 4.791 1.00 0.30 O ATOM 914 CB TYR A 48 -11.148 4.241 5.923 1.00 0.29 C ATOM 915 CG TYR A 48 -10.698 5.456 5.126 1.00 0.27 C ATOM 916 CD1 TYR A 48 -9.548 5.446 4.350 1.00 0.24 C ATOM 917 CD2 TYR A 48 -11.475 6.605 5.119 1.00 0.32 C ATOM 918 CE1 TYR A 48 -9.181 6.539 3.598 1.00 0.23 C ATOM 919 CE2 TYR A 48 -11.111 7.710 4.375 1.00 0.33 C ATOM 920 CZ TYR A 48 -9.967 7.668 3.612 1.00 0.29 C ATOM 921 OH TYR A 48 -9.608 8.755 2.858 1.00 0.31 O ATOM 0 H TYR A 48 -9.375 5.230 7.420 1.00 0.32 H new ATOM 0 HA TYR A 48 -10.525 2.566 7.098 1.00 0.30 H new ATOM 0 HB2 TYR A 48 -11.694 3.578 5.252 1.00 0.29 H new ATOM 0 HB3 TYR A 48 -11.853 4.576 6.684 1.00 0.29 H new ATOM 0 HD1 TYR A 48 -8.928 4.562 4.336 1.00 0.24 H new ATOM 0 HD2 TYR A 48 -12.381 6.636 5.706 1.00 0.32 H new ATOM 0 HE1 TYR A 48 -8.282 6.510 3.001 1.00 0.23 H new ATOM 0 HE2 TYR A 48 -11.720 8.601 4.392 1.00 0.33 H new ATOM 0 HH TYR A 48 -10.268 9.469 2.978 1.00 0.31 H new ATOM 931 N LEU A 49 -7.795 3.290 5.738 1.00 0.29 N ATOM 932 CA LEU A 49 -6.764 2.954 4.769 1.00 0.29 C ATOM 933 C LEU A 49 -5.863 1.857 5.288 1.00 0.30 C ATOM 934 O LEU A 49 -5.975 0.711 4.870 1.00 0.36 O ATOM 935 CB LEU A 49 -5.933 4.193 4.445 1.00 0.36 C ATOM 936 CG LEU A 49 -6.132 4.757 3.043 1.00 0.40 C ATOM 937 CD1 LEU A 49 -5.475 6.122 2.930 1.00 0.60 C ATOM 938 CD2 LEU A 49 -5.551 3.800 2.011 1.00 0.67 C ATOM 0 H LEU A 49 -7.476 3.892 6.497 1.00 0.29 H new ATOM 0 HA LEU A 49 -7.254 2.594 3.864 1.00 0.29 H new ATOM 0 HB2 LEU A 49 -6.172 4.971 5.170 1.00 0.36 H new ATOM 0 HB3 LEU A 49 -4.879 3.949 4.575 1.00 0.36 H new ATOM 0 HG LEU A 49 -7.199 4.870 2.854 1.00 0.40 H new ATOM 0 HD11 LEU A 49 -5.624 6.515 1.924 1.00 0.60 H new ATOM 0 HD12 LEU A 49 -5.922 6.802 3.655 1.00 0.60 H new ATOM 0 HD13 LEU A 49 -4.407 6.030 3.129 1.00 0.60 H new ATOM 0 HD21 LEU A 49 -5.697 4.210 1.012 1.00 0.67 H new ATOM 0 HD22 LEU A 49 -4.485 3.668 2.197 1.00 0.67 H new ATOM 0 HD23 LEU A 49 -6.054 2.836 2.085 1.00 0.67 H new ATOM 950 N THR A 50 -4.948 2.234 6.181 1.00 0.31 N ATOM 951 CA THR A 50 -3.984 1.304 6.748 1.00 0.36 C ATOM 952 C THR A 50 -2.867 0.984 5.750 1.00 0.41 C ATOM 953 O THR A 50 -1.709 0.901 6.120 1.00 0.75 O ATOM 954 CB THR A 50 -4.687 0.016 7.242 1.00 0.41 C ATOM 955 OG1 THR A 50 -5.318 0.250 8.504 1.00 0.94 O ATOM 956 CG2 THR A 50 -3.727 -1.158 7.353 1.00 0.93 C ATOM 0 H THR A 50 -4.858 3.189 6.527 1.00 0.31 H new ATOM 0 HA THR A 50 -3.521 1.783 7.611 1.00 0.36 H new ATOM 0 HB THR A 50 -5.440 -0.245 6.498 1.00 0.41 H new ATOM 0 HG1 THR A 50 -5.761 -0.571 8.806 1.00 0.94 H new ATOM 0 HG21 THR A 50 -4.267 -2.038 7.703 1.00 0.93 H new ATOM 0 HG22 THR A 50 -3.291 -1.365 6.376 1.00 0.93 H new ATOM 0 HG23 THR A 50 -2.934 -0.914 8.060 1.00 0.93 H new ATOM 964 N ILE A 51 -3.224 0.884 4.482 1.00 0.34 N ATOM 965 CA ILE A 51 -2.279 0.509 3.429 1.00 0.38 C ATOM 966 C ILE A 51 -1.115 1.496 3.356 1.00 0.35 C ATOM 967 O ILE A 51 0.026 1.140 3.642 1.00 0.36 O ATOM 968 CB ILE A 51 -2.971 0.425 2.043 1.00 0.46 C ATOM 969 CG1 ILE A 51 -4.414 -0.030 2.217 1.00 0.44 C ATOM 970 CG2 ILE A 51 -2.231 -0.537 1.131 1.00 0.61 C ATOM 971 CD1 ILE A 51 -5.242 0.005 0.952 1.00 0.83 C ATOM 0 H ILE A 51 -4.172 1.058 4.147 1.00 0.34 H new ATOM 0 HA ILE A 51 -1.895 -0.478 3.687 1.00 0.38 H new ATOM 0 HB ILE A 51 -2.955 1.414 1.585 1.00 0.46 H new ATOM 0 HG12 ILE A 51 -4.416 -1.047 2.609 1.00 0.44 H new ATOM 0 HG13 ILE A 51 -4.892 0.601 2.966 1.00 0.44 H new ATOM 0 HG21 ILE A 51 -2.733 -0.581 0.164 1.00 0.61 H new ATOM 0 HG22 ILE A 51 -1.206 -0.192 0.992 1.00 0.61 H new ATOM 0 HG23 ILE A 51 -2.222 -1.530 1.580 1.00 0.61 H new ATOM 0 HD11 ILE A 51 -6.254 -0.335 1.170 1.00 0.83 H new ATOM 0 HD12 ILE A 51 -5.277 1.024 0.568 1.00 0.83 H new ATOM 0 HD13 ILE A 51 -4.793 -0.649 0.205 1.00 0.83 H new ATOM 983 N GLN A 52 -1.397 2.747 3.003 1.00 0.36 N ATOM 984 CA GLN A 52 -0.334 3.742 2.914 1.00 0.39 C ATOM 985 C GLN A 52 -0.073 4.370 4.274 1.00 0.38 C ATOM 986 O GLN A 52 0.775 5.243 4.410 1.00 0.53 O ATOM 987 CB GLN A 52 -0.651 4.839 1.892 1.00 0.47 C ATOM 988 CG GLN A 52 -1.567 5.939 2.412 1.00 0.60 C ATOM 989 CD GLN A 52 -1.767 7.054 1.403 1.00 0.85 C ATOM 990 OE1 GLN A 52 -0.932 7.276 0.531 1.00 0.89 O ATOM 991 NE2 GLN A 52 -2.835 7.815 1.563 1.00 1.32 N ATOM 0 H GLN A 52 -2.331 3.090 2.779 1.00 0.36 H new ATOM 0 HA GLN A 52 0.561 3.219 2.576 1.00 0.39 H new ATOM 0 HB2 GLN A 52 0.284 5.289 1.559 1.00 0.47 H new ATOM 0 HB3 GLN A 52 -1.114 4.381 1.018 1.00 0.47 H new ATOM 0 HG2 GLN A 52 -2.535 5.509 2.670 1.00 0.60 H new ATOM 0 HG3 GLN A 52 -1.147 6.354 3.329 1.00 0.60 H new ATOM 0 HE21 GLN A 52 -3.508 7.601 2.299 1.00 1.32 H new ATOM 0 HE22 GLN A 52 -2.986 8.617 0.951 1.00 1.32 H new ATOM 1000 N GLU A 53 -0.822 3.945 5.272 1.00 0.31 N ATOM 1001 CA GLU A 53 -0.588 4.398 6.631 1.00 0.32 C ATOM 1002 C GLU A 53 0.544 3.561 7.202 1.00 0.32 C ATOM 1003 O GLU A 53 1.536 4.083 7.711 1.00 0.39 O ATOM 1004 CB GLU A 53 -1.878 4.242 7.456 1.00 0.39 C ATOM 1005 CG GLU A 53 -1.966 5.115 8.704 1.00 0.66 C ATOM 1006 CD GLU A 53 -0.892 4.833 9.733 1.00 1.13 C ATOM 1007 OE1 GLU A 53 -0.904 3.736 10.324 1.00 1.89 O ATOM 1008 OE2 GLU A 53 -0.045 5.722 9.969 1.00 1.41 O ATOM 0 H GLU A 53 -1.596 3.289 5.169 1.00 0.31 H new ATOM 0 HA GLU A 53 -0.310 5.452 6.658 1.00 0.32 H new ATOM 0 HB2 GLU A 53 -2.729 4.468 6.814 1.00 0.39 H new ATOM 0 HB3 GLU A 53 -1.973 3.198 7.756 1.00 0.39 H new ATOM 0 HG2 GLU A 53 -1.904 6.162 8.407 1.00 0.66 H new ATOM 0 HG3 GLU A 53 -2.943 4.972 9.166 1.00 0.66 H new ATOM 1015 N GLU A 54 0.393 2.254 7.063 1.00 0.33 N ATOM 1016 CA GLU A 54 1.443 1.311 7.386 1.00 0.39 C ATOM 1017 C GLU A 54 2.673 1.584 6.537 1.00 0.43 C ATOM 1018 O GLU A 54 3.808 1.491 7.007 1.00 0.54 O ATOM 1019 CB GLU A 54 0.947 -0.114 7.147 1.00 0.47 C ATOM 1020 CG GLU A 54 0.093 -0.645 8.293 1.00 0.56 C ATOM 1021 CD GLU A 54 -0.087 -2.148 8.266 1.00 1.15 C ATOM 1022 OE1 GLU A 54 -0.895 -2.647 7.460 1.00 1.84 O ATOM 1023 OE2 GLU A 54 0.566 -2.837 9.076 1.00 1.46 O ATOM 0 H GLU A 54 -0.464 1.819 6.722 1.00 0.33 H new ATOM 0 HA GLU A 54 1.712 1.425 8.436 1.00 0.39 H new ATOM 0 HB2 GLU A 54 0.366 -0.141 6.225 1.00 0.47 H new ATOM 0 HB3 GLU A 54 1.804 -0.772 7.004 1.00 0.47 H new ATOM 0 HG2 GLU A 54 0.551 -0.359 9.240 1.00 0.56 H new ATOM 0 HG3 GLU A 54 -0.887 -0.169 8.256 1.00 0.56 H new ATOM 1030 N ASN A 55 2.432 1.933 5.285 1.00 0.41 N ATOM 1031 CA ASN A 55 3.499 2.292 4.372 1.00 0.50 C ATOM 1032 C ASN A 55 3.802 3.776 4.460 1.00 0.57 C ATOM 1033 O ASN A 55 4.357 4.223 5.459 1.00 1.17 O ATOM 1034 CB ASN A 55 3.120 1.902 2.943 1.00 0.62 C ATOM 1035 CG ASN A 55 4.144 2.316 1.899 1.00 1.36 C ATOM 1036 OD1 ASN A 55 3.793 2.615 0.759 1.00 1.97 O ATOM 1037 ND2 ASN A 55 5.400 2.356 2.286 1.00 1.85 N ATOM 0 H ASN A 55 1.498 1.975 4.877 1.00 0.41 H new ATOM 0 HA ASN A 55 4.399 1.746 4.655 1.00 0.50 H new ATOM 0 HB2 ASN A 55 2.984 0.822 2.896 1.00 0.62 H new ATOM 0 HB3 ASN A 55 2.160 2.355 2.696 1.00 0.62 H new ATOM 0 HD21 ASN A 55 6.127 2.644 1.631 1.00 1.85 H new ATOM 0 HD22 ASN A 55 5.648 2.100 3.242 1.00 1.85 H new ATOM 1044 N ASN A 56 3.419 4.527 3.416 1.00 0.67 N ATOM 1045 CA ASN A 56 3.754 5.946 3.286 1.00 0.75 C ATOM 1046 C ASN A 56 5.259 6.129 3.069 1.00 0.99 C ATOM 1047 O ASN A 56 5.705 6.740 2.098 1.00 1.50 O ATOM 1048 CB ASN A 56 3.328 6.694 4.542 1.00 0.71 C ATOM 1049 CG ASN A 56 3.305 8.205 4.366 1.00 0.84 C ATOM 1050 OD1 ASN A 56 4.041 8.767 3.557 1.00 1.28 O ATOM 1051 ND2 ASN A 56 2.452 8.874 5.123 1.00 0.91 N ATOM 0 H ASN A 56 2.867 4.163 2.639 1.00 0.67 H new ATOM 0 HA ASN A 56 3.224 6.347 2.422 1.00 0.75 H new ATOM 0 HB2 ASN A 56 2.336 6.355 4.839 1.00 0.71 H new ATOM 0 HB3 ASN A 56 4.008 6.441 5.355 1.00 0.71 H new ATOM 0 HD21 ASN A 56 2.390 9.889 5.046 1.00 0.91 H new ATOM 0 HD22 ASN A 56 1.856 8.375 5.784 1.00 0.91 H new