USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 428 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 8 ASN : amide:sc= -0.304 K(o=-0.3,f=-3.5!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 44 THR OG1 : rot 180:sc= -0.927 USER MOD Set 2.2: A 53 THR OG1 : rot 126:sc= 0.0901 USER MOD Single : A 1 THR N :NH3+ 151:sc= 0.226 (180deg=0.0308) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.117 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 157:sc= 0.00721 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 40:sc= -0.496 USER MOD Single : A 25 THR OG1 : rot -150:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.0155) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0254 K(o=-0.025,f=-1.4!) USER MOD Single : A 37 ASN : amide:sc= -0.224 K(o=-0.22,f=-4.2!) USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0132 USER MOD Single : A 49 THR OG1 : rot -42:sc= 1 USER MOD Single : A 50 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.414) USER MOD Single : A 51 THR OG1 : rot -171:sc= -3.5! USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 14.126 5.703 5.364 1.00 0.00 N ATOM 2 CA THR A 1 13.640 5.008 4.137 1.00 0.00 C ATOM 3 C THR A 1 12.513 4.034 4.491 1.00 0.00 C ATOM 4 O THR A 1 12.726 2.841 4.608 1.00 0.00 O ATOM 5 CB THR A 1 14.857 4.251 3.603 1.00 0.00 C ATOM 6 OG1 THR A 1 15.973 5.128 3.551 1.00 0.00 O ATOM 7 CG2 THR A 1 14.555 3.721 2.200 1.00 0.00 C ATOM 0 H1 THR A 1 15.128 5.954 5.247 1.00 0.00 H new ATOM 0 H2 THR A 1 13.568 6.567 5.517 1.00 0.00 H new ATOM 0 H3 THR A 1 14.020 5.073 6.185 1.00 0.00 H new ATOM 0 HA THR A 1 13.237 5.703 3.400 1.00 0.00 H new ATOM 0 HB THR A 1 15.084 3.414 4.264 1.00 0.00 H new ATOM 0 HG1 THR A 1 16.754 4.644 3.211 1.00 0.00 H new ATOM 0 HG21 THR A 1 15.423 3.182 1.820 1.00 0.00 H new ATOM 0 HG22 THR A 1 13.699 3.048 2.242 1.00 0.00 H new ATOM 0 HG23 THR A 1 14.328 4.556 1.537 1.00 0.00 H new ATOM 17 N THR A 2 11.316 4.536 4.662 1.00 0.00 N ATOM 18 CA THR A 2 10.167 3.647 5.009 1.00 0.00 C ATOM 19 C THR A 2 9.024 3.848 4.010 1.00 0.00 C ATOM 20 O THR A 2 8.564 4.955 3.796 1.00 0.00 O ATOM 21 CB THR A 2 9.738 4.084 6.410 1.00 0.00 C ATOM 22 OG1 THR A 2 10.862 4.055 7.278 1.00 0.00 O ATOM 23 CG2 THR A 2 8.660 3.135 6.936 1.00 0.00 C ATOM 0 H THR A 2 11.085 5.526 4.576 1.00 0.00 H new ATOM 0 HA THR A 2 10.436 2.591 4.976 1.00 0.00 H new ATOM 0 HB THR A 2 9.337 5.097 6.368 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.589 4.337 8.176 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.355 3.448 7.935 1.00 0.00 H new ATOM 0 HG22 THR A 2 7.798 3.159 6.270 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.057 2.121 6.979 1.00 0.00 H new ATOM 31 N PHE A 3 8.565 2.786 3.399 1.00 0.00 N ATOM 32 CA PHE A 3 7.450 2.906 2.409 1.00 0.00 C ATOM 33 C PHE A 3 6.123 3.132 3.139 1.00 0.00 C ATOM 34 O PHE A 3 6.010 2.880 4.324 1.00 0.00 O ATOM 35 CB PHE A 3 7.435 1.573 1.653 1.00 0.00 C ATOM 36 CG PHE A 3 8.766 1.362 0.964 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.286 2.354 0.121 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.482 0.175 1.171 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.518 2.159 -0.513 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.715 -0.018 0.536 1.00 0.00 C ATOM 41 CZ PHE A 3 11.233 0.974 -0.306 1.00 0.00 C ATOM 0 H PHE A 3 8.914 1.839 3.543 1.00 0.00 H new ATOM 0 HA PHE A 3 7.588 3.749 1.731 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.239 0.754 2.345 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.630 1.570 0.918 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.735 3.269 -0.039 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.083 -0.590 1.820 1.00 0.00 H new ATOM 0 HE1 PHE A 3 10.917 2.924 -1.163 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.267 -0.932 0.696 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.184 0.824 -0.795 1.00 0.00 H new ATOM 51 N LYS A 4 5.122 3.610 2.443 1.00 0.00 N ATOM 52 CA LYS A 4 3.801 3.860 3.097 1.00 0.00 C ATOM 53 C LYS A 4 2.655 3.540 2.136 1.00 0.00 C ATOM 54 O LYS A 4 2.820 3.566 0.936 1.00 0.00 O ATOM 55 CB LYS A 4 3.799 5.352 3.429 1.00 0.00 C ATOM 56 CG LYS A 4 2.644 5.662 4.385 1.00 0.00 C ATOM 57 CD LYS A 4 2.664 7.150 4.751 1.00 0.00 C ATOM 58 CE LYS A 4 1.230 7.689 4.803 1.00 0.00 C ATOM 59 NZ LYS A 4 1.166 8.499 6.052 1.00 0.00 N ATOM 0 H LYS A 4 5.163 3.838 1.450 1.00 0.00 H new ATOM 0 HA LYS A 4 3.663 3.236 3.980 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.748 5.635 3.885 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.696 5.938 2.516 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.693 5.405 3.918 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.731 5.054 5.286 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.151 7.290 5.716 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.246 7.707 4.017 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.005 8.297 3.927 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.504 6.876 4.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.397 9.195 5.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.987 7.873 6.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.069 8.995 6.191 1.00 0.00 H new ATOM 73 N LEU A 5 1.492 3.259 2.665 1.00 0.00 N ATOM 74 CA LEU A 5 0.312 2.955 1.802 1.00 0.00 C ATOM 75 C LEU A 5 -0.973 3.262 2.574 1.00 0.00 C ATOM 76 O LEU A 5 -1.115 2.895 3.725 1.00 0.00 O ATOM 77 CB LEU A 5 0.398 1.460 1.479 1.00 0.00 C ATOM 78 CG LEU A 5 -0.256 1.189 0.109 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.658 0.303 -0.746 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.601 0.484 0.313 1.00 0.00 C ATOM 0 H LEU A 5 1.308 3.227 3.668 1.00 0.00 H new ATOM 0 HA LEU A 5 0.305 3.553 0.891 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.440 1.140 1.466 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.104 0.881 2.254 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.413 2.139 -0.402 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.186 0.118 -1.711 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.613 0.806 -0.899 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.826 -0.646 -0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.062 0.293 -0.656 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.441 -0.461 0.832 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.258 1.118 0.909 1.00 0.00 H new ATOM 92 N ILE A 6 -1.901 3.940 1.953 1.00 0.00 N ATOM 93 CA ILE A 6 -3.175 4.284 2.649 1.00 0.00 C ATOM 94 C ILE A 6 -4.316 3.400 2.136 1.00 0.00 C ATOM 95 O ILE A 6 -4.462 3.185 0.947 1.00 0.00 O ATOM 96 CB ILE A 6 -3.414 5.758 2.300 1.00 0.00 C ATOM 97 CG1 ILE A 6 -2.274 6.610 2.882 1.00 0.00 C ATOM 98 CG2 ILE A 6 -4.760 6.230 2.868 1.00 0.00 C ATOM 99 CD1 ILE A 6 -2.248 6.492 4.409 1.00 0.00 C ATOM 0 H ILE A 6 -1.831 4.271 0.991 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.126 4.123 3.726 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.437 5.869 1.216 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.320 6.284 2.469 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.406 7.653 2.593 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.915 7.278 2.612 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.565 5.630 2.444 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.757 6.118 3.952 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.436 7.100 4.807 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.197 6.841 4.817 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.093 5.451 4.691 1.00 0.00 H new ATOM 111 N ILE A 7 -5.124 2.892 3.030 1.00 0.00 N ATOM 112 CA ILE A 7 -6.264 2.023 2.614 1.00 0.00 C ATOM 113 C ILE A 7 -7.478 2.889 2.267 1.00 0.00 C ATOM 114 O ILE A 7 -8.030 3.565 3.116 1.00 0.00 O ATOM 115 CB ILE A 7 -6.559 1.137 3.829 1.00 0.00 C ATOM 116 CG1 ILE A 7 -5.316 0.314 4.181 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.715 0.186 3.505 1.00 0.00 C ATOM 118 CD1 ILE A 7 -5.497 -0.320 5.561 1.00 0.00 C ATOM 0 H ILE A 7 -5.042 3.043 4.035 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.032 1.428 1.731 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.831 1.770 4.674 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.156 -0.461 3.431 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.432 0.951 4.175 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.922 -0.443 4.371 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.604 0.765 3.256 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.442 -0.443 2.657 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.612 -0.906 5.811 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.636 0.463 6.306 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.372 -0.970 5.551 1.00 0.00 H new ATOM 130 N ASN A 8 -7.897 2.870 1.028 1.00 0.00 N ATOM 131 CA ASN A 8 -9.077 3.687 0.619 1.00 0.00 C ATOM 132 C ASN A 8 -10.250 2.768 0.275 1.00 0.00 C ATOM 133 O ASN A 8 -10.844 2.872 -0.781 1.00 0.00 O ATOM 134 CB ASN A 8 -8.615 4.463 -0.615 1.00 0.00 C ATOM 135 CG ASN A 8 -7.888 5.738 -0.178 1.00 0.00 C ATOM 136 OD1 ASN A 8 -7.402 5.826 0.933 1.00 0.00 O ATOM 137 ND2 ASN A 8 -7.790 6.736 -1.012 1.00 0.00 N ATOM 0 H ASN A 8 -7.471 2.322 0.280 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.417 4.356 1.410 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.952 3.844 -1.219 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.472 4.717 -1.239 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.306 7.589 -0.732 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.197 6.663 -1.944 1.00 0.00 H new ATOM 144 N GLY A 9 -10.581 1.870 1.166 1.00 0.00 N ATOM 145 CA GLY A 9 -11.713 0.933 0.909 1.00 0.00 C ATOM 146 C GLY A 9 -13.036 1.644 1.192 1.00 0.00 C ATOM 147 O GLY A 9 -13.092 2.592 1.952 1.00 0.00 O ATOM 0 H GLY A 9 -10.114 1.745 2.064 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.687 0.589 -0.125 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.619 0.050 1.542 1.00 0.00 H new ATOM 151 N LYS A 10 -14.103 1.192 0.580 1.00 0.00 N ATOM 152 CA LYS A 10 -15.435 1.834 0.799 1.00 0.00 C ATOM 153 C LYS A 10 -15.786 1.863 2.291 1.00 0.00 C ATOM 154 O LYS A 10 -16.504 2.731 2.751 1.00 0.00 O ATOM 155 CB LYS A 10 -16.432 0.961 0.034 1.00 0.00 C ATOM 156 CG LYS A 10 -16.168 1.082 -1.468 1.00 0.00 C ATOM 157 CD LYS A 10 -17.482 0.911 -2.233 1.00 0.00 C ATOM 158 CE LYS A 10 -18.232 2.244 -2.263 1.00 0.00 C ATOM 159 NZ LYS A 10 -19.255 2.086 -3.334 1.00 0.00 N ATOM 0 H LYS A 10 -14.108 0.402 -0.065 1.00 0.00 H new ATOM 0 HA LYS A 10 -15.446 2.868 0.455 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.337 -0.078 0.348 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.452 1.271 0.261 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.727 2.053 -1.693 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.450 0.325 -1.784 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -17.282 0.571 -3.249 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -18.096 0.147 -1.756 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -18.698 2.457 -1.301 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -17.557 3.072 -2.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -19.811 2.961 -3.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -18.782 1.891 -4.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -19.887 1.295 -3.096 1.00 0.00 H new ATOM 173 N THR A 11 -15.284 0.918 3.045 1.00 0.00 N ATOM 174 CA THR A 11 -15.583 0.880 4.508 1.00 0.00 C ATOM 175 C THR A 11 -14.285 0.764 5.312 1.00 0.00 C ATOM 176 O THR A 11 -14.117 1.411 6.329 1.00 0.00 O ATOM 177 CB THR A 11 -16.448 -0.366 4.703 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.538 -0.332 3.793 1.00 0.00 O ATOM 179 CG2 THR A 11 -16.979 -0.401 6.137 1.00 0.00 C ATOM 0 H THR A 11 -14.678 0.169 2.709 1.00 0.00 H new ATOM 0 HA THR A 11 -16.087 1.784 4.850 1.00 0.00 H new ATOM 0 HB THR A 11 -15.848 -1.257 4.518 1.00 0.00 H new ATOM 0 HG1 THR A 11 -18.092 -1.131 3.916 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.595 -1.289 6.275 1.00 0.00 H new ATOM 0 HG22 THR A 11 -16.142 -0.428 6.834 1.00 0.00 H new ATOM 0 HG23 THR A 11 -17.579 0.490 6.325 1.00 0.00 H new ATOM 187 N LEU A 12 -13.371 -0.058 4.864 1.00 0.00 N ATOM 188 CA LEU A 12 -12.080 -0.225 5.598 1.00 0.00 C ATOM 189 C LEU A 12 -11.063 0.819 5.128 1.00 0.00 C ATOM 190 O LEU A 12 -10.944 1.093 3.949 1.00 0.00 O ATOM 191 CB LEU A 12 -11.604 -1.635 5.247 1.00 0.00 C ATOM 192 CG LEU A 12 -12.609 -2.659 5.775 1.00 0.00 C ATOM 193 CD1 LEU A 12 -12.623 -3.882 4.856 1.00 0.00 C ATOM 194 CD2 LEU A 12 -12.204 -3.089 7.187 1.00 0.00 C ATOM 0 H LEU A 12 -13.463 -0.622 4.019 1.00 0.00 H new ATOM 0 HA LEU A 12 -12.197 -0.090 6.673 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.499 -1.736 4.167 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.621 -1.817 5.681 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.603 -2.212 5.801 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.340 -4.612 5.233 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.910 -3.578 3.850 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.629 -4.329 4.830 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.920 -3.819 7.564 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.210 -3.536 7.160 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.193 -2.219 7.843 1.00 0.00 H new ATOM 206 N LYS A 13 -10.329 1.399 6.044 1.00 0.00 N ATOM 207 CA LYS A 13 -9.314 2.427 5.660 1.00 0.00 C ATOM 208 C LYS A 13 -8.162 2.437 6.669 1.00 0.00 C ATOM 209 O LYS A 13 -8.106 1.617 7.567 1.00 0.00 O ATOM 210 CB LYS A 13 -10.067 3.759 5.693 1.00 0.00 C ATOM 211 CG LYS A 13 -10.471 4.159 4.271 1.00 0.00 C ATOM 212 CD LYS A 13 -11.833 4.855 4.301 1.00 0.00 C ATOM 213 CE LYS A 13 -11.633 6.371 4.370 1.00 0.00 C ATOM 214 NZ LYS A 13 -11.764 6.710 5.815 1.00 0.00 N ATOM 0 H LYS A 13 -10.389 1.204 7.043 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.877 2.230 4.681 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.953 3.671 6.322 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.438 4.532 6.134 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.721 4.824 3.842 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.516 3.276 3.633 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -12.406 4.594 3.411 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.408 4.514 5.162 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.655 6.658 3.984 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.378 6.895 3.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.639 7.734 5.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.707 6.431 6.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.037 6.201 6.358 1.00 0.00 H new ATOM 228 N GLY A 14 -7.245 3.361 6.527 1.00 0.00 N ATOM 229 CA GLY A 14 -6.093 3.434 7.473 1.00 0.00 C ATOM 230 C GLY A 14 -4.790 3.586 6.685 1.00 0.00 C ATOM 231 O GLY A 14 -4.798 3.700 5.474 1.00 0.00 O ATOM 0 H GLY A 14 -7.246 4.070 5.793 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.220 4.277 8.152 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.056 2.534 8.087 1.00 0.00 H new ATOM 235 N GLU A 15 -3.673 3.588 7.367 1.00 0.00 N ATOM 236 CA GLU A 15 -2.359 3.733 6.667 1.00 0.00 C ATOM 237 C GLU A 15 -1.423 2.584 7.056 1.00 0.00 C ATOM 238 O GLU A 15 -1.664 1.879 8.019 1.00 0.00 O ATOM 239 CB GLU A 15 -1.794 5.078 7.141 1.00 0.00 C ATOM 240 CG GLU A 15 -1.670 5.091 8.670 1.00 0.00 C ATOM 241 CD GLU A 15 -0.428 5.888 9.075 1.00 0.00 C ATOM 242 OE1 GLU A 15 -0.305 7.019 8.637 1.00 0.00 O ATOM 243 OE2 GLU A 15 0.379 5.352 9.818 1.00 0.00 O ATOM 0 H GLU A 15 -3.613 3.495 8.381 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.465 3.701 5.583 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.818 5.250 6.688 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.445 5.889 6.815 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.561 5.535 9.114 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.600 4.071 9.048 1.00 0.00 H new ATOM 250 N THR A 16 -0.360 2.392 6.316 1.00 0.00 N ATOM 251 CA THR A 16 0.594 1.288 6.644 1.00 0.00 C ATOM 252 C THR A 16 1.950 1.527 5.972 1.00 0.00 C ATOM 253 O THR A 16 2.028 2.102 4.904 1.00 0.00 O ATOM 254 CB THR A 16 -0.060 0.013 6.097 1.00 0.00 C ATOM 255 OG1 THR A 16 0.795 -1.095 6.343 1.00 0.00 O ATOM 256 CG2 THR A 16 -0.302 0.145 4.589 1.00 0.00 C ATOM 0 H THR A 16 -0.111 2.951 5.500 1.00 0.00 H new ATOM 0 HA THR A 16 0.783 1.222 7.715 1.00 0.00 H new ATOM 0 HB THR A 16 -1.017 -0.138 6.596 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.380 -1.912 5.996 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.767 -0.767 4.214 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.961 0.992 4.399 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.649 0.303 4.080 1.00 0.00 H new ATOM 264 N THR A 17 3.013 1.082 6.590 1.00 0.00 N ATOM 265 CA THR A 17 4.368 1.269 5.992 1.00 0.00 C ATOM 266 C THR A 17 5.164 -0.031 6.082 1.00 0.00 C ATOM 267 O THR A 17 4.881 -0.884 6.903 1.00 0.00 O ATOM 268 CB THR A 17 5.038 2.354 6.833 1.00 0.00 C ATOM 269 OG1 THR A 17 4.982 1.990 8.205 1.00 0.00 O ATOM 270 CG2 THR A 17 4.319 3.686 6.626 1.00 0.00 C ATOM 0 H THR A 17 3.001 0.595 7.486 1.00 0.00 H new ATOM 0 HA THR A 17 4.314 1.547 4.939 1.00 0.00 H new ATOM 0 HB THR A 17 6.079 2.458 6.526 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.413 2.685 8.746 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.800 4.457 7.228 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.366 3.965 5.573 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.277 3.588 6.929 1.00 0.00 H new ATOM 278 N THR A 18 6.158 -0.189 5.246 1.00 0.00 N ATOM 279 CA THR A 18 6.975 -1.429 5.280 1.00 0.00 C ATOM 280 C THR A 18 8.449 -1.079 4.996 1.00 0.00 C ATOM 281 O THR A 18 8.755 -0.044 4.434 1.00 0.00 O ATOM 282 CB THR A 18 6.328 -2.338 4.195 1.00 0.00 C ATOM 283 OG1 THR A 18 5.668 -3.417 4.840 1.00 0.00 O ATOM 284 CG2 THR A 18 7.367 -2.906 3.223 1.00 0.00 C ATOM 0 H THR A 18 6.436 0.493 4.540 1.00 0.00 H new ATOM 0 HA THR A 18 6.985 -1.938 6.244 1.00 0.00 H new ATOM 0 HB THR A 18 5.629 -1.730 3.620 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.216 -3.090 5.646 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.869 -3.534 2.484 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.878 -2.087 2.718 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.094 -3.502 3.775 1.00 0.00 H new ATOM 292 N GLU A 19 9.351 -1.949 5.370 1.00 0.00 N ATOM 293 CA GLU A 19 10.799 -1.696 5.117 1.00 0.00 C ATOM 294 C GLU A 19 11.356 -2.797 4.211 1.00 0.00 C ATOM 295 O GLU A 19 11.361 -3.960 4.570 1.00 0.00 O ATOM 296 CB GLU A 19 11.461 -1.745 6.493 1.00 0.00 C ATOM 297 CG GLU A 19 12.876 -1.171 6.398 1.00 0.00 C ATOM 298 CD GLU A 19 13.792 -1.903 7.381 1.00 0.00 C ATOM 299 OE1 GLU A 19 13.323 -2.248 8.453 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.947 -2.106 7.044 1.00 0.00 O ATOM 0 H GLU A 19 9.144 -2.829 5.843 1.00 0.00 H new ATOM 0 HA GLU A 19 10.979 -0.742 4.621 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.873 -1.175 7.212 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.497 -2.773 6.855 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.256 -1.278 5.382 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.863 -0.104 6.622 1.00 0.00 H new ATOM 307 N ALA A 20 11.810 -2.441 3.036 1.00 0.00 N ATOM 308 CA ALA A 20 12.352 -3.471 2.100 1.00 0.00 C ATOM 309 C ALA A 20 13.436 -2.872 1.200 1.00 0.00 C ATOM 310 O ALA A 20 13.792 -1.715 1.325 1.00 0.00 O ATOM 311 CB ALA A 20 11.147 -3.906 1.265 1.00 0.00 C ATOM 0 H ALA A 20 11.829 -1.483 2.685 1.00 0.00 H new ATOM 0 HA ALA A 20 12.815 -4.303 2.630 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.457 -4.666 0.547 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.380 -4.318 1.921 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.744 -3.045 0.731 1.00 0.00 H new ATOM 317 N VAL A 21 13.958 -3.658 0.293 1.00 0.00 N ATOM 318 CA VAL A 21 15.022 -3.151 -0.628 1.00 0.00 C ATOM 319 C VAL A 21 14.484 -1.997 -1.469 1.00 0.00 C ATOM 320 O VAL A 21 15.178 -1.043 -1.765 1.00 0.00 O ATOM 321 CB VAL A 21 15.374 -4.344 -1.536 1.00 0.00 C ATOM 322 CG1 VAL A 21 14.156 -4.779 -2.364 1.00 0.00 C ATOM 323 CG2 VAL A 21 16.513 -3.948 -2.480 1.00 0.00 C ATOM 0 H VAL A 21 13.693 -4.632 0.150 1.00 0.00 H new ATOM 0 HA VAL A 21 15.890 -2.780 -0.083 1.00 0.00 H new ATOM 0 HB VAL A 21 15.683 -5.178 -0.906 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.429 -5.623 -2.997 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.348 -5.074 -1.695 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.825 -3.949 -2.988 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.763 -4.792 -3.123 1.00 0.00 H new ATOM 0 HG22 VAL A 21 16.200 -3.104 -3.094 1.00 0.00 H new ATOM 0 HG23 VAL A 21 17.389 -3.666 -1.895 1.00 0.00 H new ATOM 333 N ASP A 22 13.255 -2.110 -1.879 1.00 0.00 N ATOM 334 CA ASP A 22 12.633 -1.070 -2.737 1.00 0.00 C ATOM 335 C ASP A 22 11.120 -1.046 -2.515 1.00 0.00 C ATOM 336 O ASP A 22 10.545 -1.993 -2.010 1.00 0.00 O ATOM 337 CB ASP A 22 12.968 -1.522 -4.160 1.00 0.00 C ATOM 338 CG ASP A 22 14.482 -1.484 -4.383 1.00 0.00 C ATOM 339 OD1 ASP A 22 15.051 -0.410 -4.270 1.00 0.00 O ATOM 340 OD2 ASP A 22 15.046 -2.528 -4.662 1.00 0.00 O ATOM 0 H ASP A 22 12.644 -2.894 -1.651 1.00 0.00 H new ATOM 0 HA ASP A 22 12.994 -0.064 -2.525 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.594 -2.532 -4.326 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.470 -0.875 -4.882 1.00 0.00 H new ATOM 345 N ALA A 23 10.472 0.029 -2.884 1.00 0.00 N ATOM 346 CA ALA A 23 8.992 0.118 -2.691 1.00 0.00 C ATOM 347 C ALA A 23 8.289 -0.983 -3.487 1.00 0.00 C ATOM 348 O ALA A 23 7.285 -1.517 -3.059 1.00 0.00 O ATOM 349 CB ALA A 23 8.595 1.499 -3.215 1.00 0.00 C ATOM 0 H ALA A 23 10.903 0.849 -3.311 1.00 0.00 H new ATOM 0 HA ALA A 23 8.707 -0.012 -1.647 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.519 1.634 -3.105 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.118 2.268 -2.646 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.865 1.580 -4.268 1.00 0.00 H new ATOM 355 N ALA A 24 8.814 -1.329 -4.638 1.00 0.00 N ATOM 356 CA ALA A 24 8.180 -2.406 -5.467 1.00 0.00 C ATOM 357 C ALA A 24 8.059 -3.698 -4.652 1.00 0.00 C ATOM 358 O ALA A 24 7.019 -4.330 -4.623 1.00 0.00 O ATOM 359 CB ALA A 24 9.124 -2.610 -6.654 1.00 0.00 C ATOM 0 H ALA A 24 9.654 -0.913 -5.040 1.00 0.00 H new ATOM 0 HA ALA A 24 7.175 -2.136 -5.790 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.725 -3.386 -7.307 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.214 -1.678 -7.211 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.106 -2.912 -6.290 1.00 0.00 H new ATOM 365 N THR A 25 9.115 -4.082 -3.981 1.00 0.00 N ATOM 366 CA THR A 25 9.069 -5.323 -3.153 1.00 0.00 C ATOM 367 C THR A 25 8.052 -5.143 -2.019 1.00 0.00 C ATOM 368 O THR A 25 7.256 -6.024 -1.735 1.00 0.00 O ATOM 369 CB THR A 25 10.498 -5.491 -2.599 1.00 0.00 C ATOM 370 OG1 THR A 25 11.365 -5.879 -3.655 1.00 0.00 O ATOM 371 CG2 THR A 25 10.529 -6.563 -1.498 1.00 0.00 C ATOM 0 H THR A 25 10.008 -3.589 -3.971 1.00 0.00 H new ATOM 0 HA THR A 25 8.761 -6.201 -3.721 1.00 0.00 H new ATOM 0 HB THR A 25 10.824 -4.542 -2.173 1.00 0.00 H new ATOM 0 HG1 THR A 25 12.093 -6.427 -3.296 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.546 -6.667 -1.120 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.867 -6.267 -0.684 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.196 -7.516 -1.909 1.00 0.00 H new ATOM 379 N ALA A 26 8.087 -4.012 -1.362 1.00 0.00 N ATOM 380 CA ALA A 26 7.141 -3.777 -0.236 1.00 0.00 C ATOM 381 C ALA A 26 5.693 -3.852 -0.720 1.00 0.00 C ATOM 382 O ALA A 26 4.928 -4.673 -0.260 1.00 0.00 O ATOM 383 CB ALA A 26 7.450 -2.370 0.285 1.00 0.00 C ATOM 0 H ALA A 26 8.729 -3.244 -1.558 1.00 0.00 H new ATOM 0 HA ALA A 26 7.258 -4.532 0.541 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.786 -2.136 1.117 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.485 -2.327 0.624 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.299 -1.645 -0.515 1.00 0.00 H new ATOM 389 N GLU A 27 5.308 -2.988 -1.634 1.00 0.00 N ATOM 390 CA GLU A 27 3.892 -2.976 -2.136 1.00 0.00 C ATOM 391 C GLU A 27 3.355 -4.390 -2.421 1.00 0.00 C ATOM 392 O GLU A 27 2.165 -4.629 -2.324 1.00 0.00 O ATOM 393 CB GLU A 27 3.902 -2.115 -3.408 1.00 0.00 C ATOM 394 CG GLU A 27 4.780 -2.755 -4.491 1.00 0.00 C ATOM 395 CD GLU A 27 4.157 -2.506 -5.867 1.00 0.00 C ATOM 396 OE1 GLU A 27 3.749 -1.383 -6.116 1.00 0.00 O ATOM 397 OE2 GLU A 27 4.099 -3.442 -6.647 1.00 0.00 O ATOM 0 H GLU A 27 5.917 -2.287 -2.056 1.00 0.00 H new ATOM 0 HA GLU A 27 3.223 -2.568 -1.379 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.885 -1.997 -3.781 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.274 -1.117 -3.175 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.785 -2.335 -4.454 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.875 -3.826 -4.311 1.00 0.00 H new ATOM 404 N LYS A 28 4.214 -5.331 -2.734 1.00 0.00 N ATOM 405 CA LYS A 28 3.728 -6.721 -2.977 1.00 0.00 C ATOM 406 C LYS A 28 3.250 -7.292 -1.645 1.00 0.00 C ATOM 407 O LYS A 28 2.196 -7.892 -1.554 1.00 0.00 O ATOM 408 CB LYS A 28 4.937 -7.499 -3.502 1.00 0.00 C ATOM 409 CG LYS A 28 5.424 -6.868 -4.808 1.00 0.00 C ATOM 410 CD LYS A 28 6.895 -7.230 -5.031 1.00 0.00 C ATOM 411 CE LYS A 28 6.990 -8.444 -5.959 1.00 0.00 C ATOM 412 NZ LYS A 28 6.869 -7.886 -7.335 1.00 0.00 N ATOM 0 H LYS A 28 5.220 -5.196 -2.830 1.00 0.00 H new ATOM 0 HA LYS A 28 2.904 -6.771 -3.689 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.737 -7.491 -2.762 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.667 -8.542 -3.668 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.820 -7.223 -5.643 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.307 -5.785 -4.767 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.426 -6.384 -5.467 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.374 -7.450 -4.077 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.936 -8.969 -5.827 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.196 -9.162 -5.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.266 -8.508 -7.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.444 -6.938 -7.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.812 -7.822 -7.768 1.00 0.00 H new ATOM 426 N VAL A 29 4.011 -7.069 -0.604 1.00 0.00 N ATOM 427 CA VAL A 29 3.601 -7.554 0.748 1.00 0.00 C ATOM 428 C VAL A 29 2.400 -6.728 1.215 1.00 0.00 C ATOM 429 O VAL A 29 1.509 -7.231 1.872 1.00 0.00 O ATOM 430 CB VAL A 29 4.836 -7.321 1.645 1.00 0.00 C ATOM 431 CG1 VAL A 29 4.451 -7.330 3.134 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.859 -8.429 1.386 1.00 0.00 C ATOM 0 H VAL A 29 4.901 -6.571 -0.632 1.00 0.00 H new ATOM 0 HA VAL A 29 3.302 -8.602 0.768 1.00 0.00 H new ATOM 0 HB VAL A 29 5.259 -6.346 1.404 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.341 -7.164 3.741 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.727 -6.539 3.327 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.012 -8.294 3.390 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.734 -8.271 2.016 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.414 -9.397 1.619 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.158 -8.410 0.338 1.00 0.00 H new ATOM 442 N LEU A 30 2.374 -5.462 0.884 1.00 0.00 N ATOM 443 CA LEU A 30 1.230 -4.612 1.313 1.00 0.00 C ATOM 444 C LEU A 30 -0.025 -5.108 0.601 1.00 0.00 C ATOM 445 O LEU A 30 -1.107 -5.090 1.146 1.00 0.00 O ATOM 446 CB LEU A 30 1.595 -3.178 0.890 1.00 0.00 C ATOM 447 CG LEU A 30 2.659 -2.523 1.824 1.00 0.00 C ATOM 448 CD1 LEU A 30 1.982 -1.823 2.997 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.662 -3.536 2.390 1.00 0.00 C ATOM 0 H LEU A 30 3.092 -4.985 0.339 1.00 0.00 H new ATOM 0 HA LEU A 30 1.039 -4.649 2.386 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.974 -3.191 -0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.694 -2.565 0.887 1.00 0.00 H new ATOM 0 HG LEU A 30 3.202 -1.809 1.204 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.740 -1.372 3.638 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.315 -1.047 2.622 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.407 -2.549 3.571 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.377 -3.021 3.032 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.130 -4.289 2.971 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.193 -4.019 1.570 1.00 0.00 H new ATOM 461 N LYS A 31 0.130 -5.602 -0.605 1.00 0.00 N ATOM 462 CA LYS A 31 -1.043 -6.159 -1.347 1.00 0.00 C ATOM 463 C LYS A 31 -1.594 -7.332 -0.548 1.00 0.00 C ATOM 464 O LYS A 31 -2.785 -7.468 -0.347 1.00 0.00 O ATOM 465 CB LYS A 31 -0.479 -6.670 -2.673 1.00 0.00 C ATOM 466 CG LYS A 31 -1.581 -6.670 -3.741 1.00 0.00 C ATOM 467 CD LYS A 31 -2.530 -7.858 -3.518 1.00 0.00 C ATOM 468 CE LYS A 31 -1.740 -9.173 -3.559 1.00 0.00 C ATOM 469 NZ LYS A 31 -2.437 -10.021 -4.566 1.00 0.00 N ATOM 0 H LYS A 31 1.018 -5.643 -1.106 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.835 -5.426 -1.501 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.350 -6.039 -2.993 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.083 -7.677 -2.546 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.140 -5.735 -3.699 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.136 -6.731 -4.734 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.034 -7.756 -2.557 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.304 -7.865 -4.285 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.702 -8.999 -3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.727 -9.654 -2.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.950 -10.936 -4.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.421 -10.177 -4.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.427 -9.542 -5.489 1.00 0.00 H new ATOM 483 N GLN A 32 -0.707 -8.168 -0.069 1.00 0.00 N ATOM 484 CA GLN A 32 -1.134 -9.339 0.753 1.00 0.00 C ATOM 485 C GLN A 32 -1.972 -8.844 1.938 1.00 0.00 C ATOM 486 O GLN A 32 -2.977 -9.432 2.290 1.00 0.00 O ATOM 487 CB GLN A 32 0.158 -9.988 1.234 1.00 0.00 C ATOM 488 CG GLN A 32 0.527 -11.149 0.308 1.00 0.00 C ATOM 489 CD GLN A 32 1.465 -12.109 1.042 1.00 0.00 C ATOM 490 OE1 GLN A 32 2.612 -11.790 1.284 1.00 0.00 O ATOM 491 NE2 GLN A 32 1.022 -13.281 1.410 1.00 0.00 N ATOM 0 H GLN A 32 0.300 -8.088 -0.213 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.745 -10.047 0.194 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.962 -9.252 1.249 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.037 -10.349 2.255 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.373 -11.675 -0.010 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.009 -10.770 -0.593 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.059 -13.549 1.207 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.639 -13.928 1.901 1.00 0.00 H new ATOM 500 N TYR A 33 -1.579 -7.738 2.523 1.00 0.00 N ATOM 501 CA TYR A 33 -2.369 -7.164 3.653 1.00 0.00 C ATOM 502 C TYR A 33 -3.726 -6.712 3.102 1.00 0.00 C ATOM 503 O TYR A 33 -4.761 -6.935 3.701 1.00 0.00 O ATOM 504 CB TYR A 33 -1.546 -5.969 4.154 1.00 0.00 C ATOM 505 CG TYR A 33 -2.317 -5.238 5.218 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.340 -5.739 6.517 1.00 0.00 C ATOM 507 CD2 TYR A 33 -3.019 -4.071 4.899 1.00 0.00 C ATOM 508 CE1 TYR A 33 -3.063 -5.078 7.508 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.743 -3.404 5.890 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.767 -3.907 7.197 1.00 0.00 C ATOM 511 OH TYR A 33 -4.483 -3.251 8.177 1.00 0.00 O ATOM 0 H TYR A 33 -0.745 -7.210 2.266 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.553 -7.870 4.463 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.592 -6.313 4.553 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.321 -5.296 3.326 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.797 -6.641 6.757 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.001 -3.687 3.890 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.081 -5.468 8.515 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.284 -2.501 5.649 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.911 -2.457 7.794 1.00 0.00 H new ATOM 521 N ILE A 34 -3.714 -6.097 1.948 1.00 0.00 N ATOM 522 CA ILE A 34 -4.989 -5.641 1.315 1.00 0.00 C ATOM 523 C ILE A 34 -5.847 -6.866 0.976 1.00 0.00 C ATOM 524 O ILE A 34 -7.062 -6.806 0.975 1.00 0.00 O ATOM 525 CB ILE A 34 -4.554 -4.908 0.038 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.673 -3.695 0.420 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.788 -4.466 -0.771 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.522 -2.515 0.908 1.00 0.00 C ATOM 0 H ILE A 34 -2.871 -5.889 1.413 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.583 -4.996 1.963 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.970 -5.581 -0.590 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.970 -3.986 1.200 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.082 -3.387 -0.443 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.465 -3.948 -1.674 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.375 -5.342 -1.046 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.398 -3.795 -0.166 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.870 -1.681 1.168 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.207 -2.208 0.118 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.093 -2.816 1.786 1.00 0.00 H new ATOM 540 N ASN A 35 -5.212 -7.978 0.691 1.00 0.00 N ATOM 541 CA ASN A 35 -5.971 -9.221 0.351 1.00 0.00 C ATOM 542 C ASN A 35 -6.887 -9.618 1.514 1.00 0.00 C ATOM 543 O ASN A 35 -7.922 -10.228 1.318 1.00 0.00 O ATOM 544 CB ASN A 35 -4.903 -10.294 0.121 1.00 0.00 C ATOM 545 CG ASN A 35 -5.546 -11.525 -0.519 1.00 0.00 C ATOM 546 OD1 ASN A 35 -6.486 -11.409 -1.280 1.00 0.00 O ATOM 547 ND2 ASN A 35 -5.075 -12.711 -0.242 1.00 0.00 N ATOM 0 H ASN A 35 -4.197 -8.077 0.680 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.607 -9.086 -0.524 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.115 -9.905 -0.524 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.435 -10.565 1.067 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.496 -13.538 -0.664 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.286 -12.810 0.397 1.00 0.00 H new ATOM 554 N ASP A 36 -6.511 -9.274 2.720 1.00 0.00 N ATOM 555 CA ASP A 36 -7.354 -9.626 3.902 1.00 0.00 C ATOM 556 C ASP A 36 -8.526 -8.648 4.023 1.00 0.00 C ATOM 557 O ASP A 36 -9.669 -9.048 4.137 1.00 0.00 O ATOM 558 CB ASP A 36 -6.423 -9.500 5.109 1.00 0.00 C ATOM 559 CG ASP A 36 -5.592 -10.776 5.249 1.00 0.00 C ATOM 560 OD1 ASP A 36 -5.213 -11.327 4.228 1.00 0.00 O ATOM 561 OD2 ASP A 36 -5.348 -11.181 6.373 1.00 0.00 O ATOM 0 H ASP A 36 -5.655 -8.764 2.937 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.780 -10.626 3.822 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.767 -8.638 4.987 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.006 -9.332 6.015 1.00 0.00 H new ATOM 566 N ASN A 37 -8.246 -7.369 3.996 1.00 0.00 N ATOM 567 CA ASN A 37 -9.341 -6.356 4.108 1.00 0.00 C ATOM 568 C ASN A 37 -10.291 -6.476 2.914 1.00 0.00 C ATOM 569 O ASN A 37 -11.478 -6.232 3.028 1.00 0.00 O ATOM 570 CB ASN A 37 -8.638 -4.996 4.097 1.00 0.00 C ATOM 571 CG ASN A 37 -7.700 -4.896 5.301 1.00 0.00 C ATOM 572 OD1 ASN A 37 -6.791 -5.690 5.445 1.00 0.00 O ATOM 573 ND2 ASN A 37 -7.882 -3.947 6.178 1.00 0.00 N ATOM 0 H ASN A 37 -7.307 -6.982 3.901 1.00 0.00 H new ATOM 0 HA ASN A 37 -9.938 -6.495 5.010 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.074 -4.874 3.172 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.375 -4.194 4.129 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.262 -3.872 6.984 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.645 -3.281 6.057 1.00 0.00 H new ATOM 580 N GLY A 38 -9.775 -6.853 1.771 1.00 0.00 N ATOM 581 CA GLY A 38 -10.639 -6.994 0.563 1.00 0.00 C ATOM 582 C GLY A 38 -10.771 -5.639 -0.134 1.00 0.00 C ATOM 583 O GLY A 38 -11.779 -5.345 -0.749 1.00 0.00 O ATOM 0 H GLY A 38 -8.789 -7.069 1.624 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.209 -7.726 -0.121 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.623 -7.365 0.849 1.00 0.00 H new ATOM 587 N ILE A 39 -9.759 -4.814 -0.043 1.00 0.00 N ATOM 588 CA ILE A 39 -9.818 -3.473 -0.700 1.00 0.00 C ATOM 589 C ILE A 39 -8.752 -3.377 -1.797 1.00 0.00 C ATOM 590 O ILE A 39 -7.744 -2.715 -1.638 1.00 0.00 O ATOM 591 CB ILE A 39 -9.538 -2.463 0.421 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.589 -2.609 1.536 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.584 -1.038 -0.143 1.00 0.00 C ATOM 594 CD1 ILE A 39 -11.998 -2.367 0.978 1.00 0.00 C ATOM 0 H ILE A 39 -8.893 -5.011 0.459 1.00 0.00 H new ATOM 0 HA ILE A 39 -10.781 -3.288 -1.177 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.548 -2.658 0.834 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.530 -3.606 1.972 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.381 -1.899 2.336 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.385 -0.324 0.656 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.829 -0.931 -0.922 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.571 -0.845 -0.564 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.730 -2.474 1.779 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.057 -1.360 0.564 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.209 -3.095 0.194 1.00 0.00 H new ATOM 606 N ASP A 40 -8.973 -4.033 -2.908 1.00 0.00 N ATOM 607 CA ASP A 40 -7.982 -3.985 -4.024 1.00 0.00 C ATOM 608 C ASP A 40 -8.632 -3.386 -5.273 1.00 0.00 C ATOM 609 O ASP A 40 -9.326 -4.066 -6.007 1.00 0.00 O ATOM 610 CB ASP A 40 -7.588 -5.442 -4.270 1.00 0.00 C ATOM 611 CG ASP A 40 -6.303 -5.760 -3.504 1.00 0.00 C ATOM 612 OD1 ASP A 40 -5.351 -5.012 -3.647 1.00 0.00 O ATOM 613 OD2 ASP A 40 -6.294 -6.747 -2.786 1.00 0.00 O ATOM 0 H ASP A 40 -9.800 -4.601 -3.090 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.117 -3.367 -3.785 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.390 -6.106 -3.947 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.441 -5.615 -5.336 1.00 0.00 H new ATOM 618 N GLY A 41 -8.418 -2.117 -5.515 1.00 0.00 N ATOM 619 CA GLY A 41 -9.026 -1.466 -6.712 1.00 0.00 C ATOM 620 C GLY A 41 -7.944 -0.752 -7.524 1.00 0.00 C ATOM 621 O GLY A 41 -7.403 -1.300 -8.467 1.00 0.00 O ATOM 0 H GLY A 41 -7.847 -1.504 -4.933 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.523 -2.214 -7.330 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.789 -0.753 -6.400 1.00 0.00 H new ATOM 625 N GLU A 42 -7.629 0.469 -7.169 1.00 0.00 N ATOM 626 CA GLU A 42 -6.586 1.228 -7.924 1.00 0.00 C ATOM 627 C GLU A 42 -5.564 1.839 -6.963 1.00 0.00 C ATOM 628 O GLU A 42 -5.906 2.620 -6.094 1.00 0.00 O ATOM 629 CB GLU A 42 -7.354 2.331 -8.662 1.00 0.00 C ATOM 630 CG GLU A 42 -7.435 1.998 -10.154 1.00 0.00 C ATOM 631 CD GLU A 42 -8.768 2.493 -10.717 1.00 0.00 C ATOM 632 OE1 GLU A 42 -9.184 3.575 -10.336 1.00 0.00 O ATOM 633 OE2 GLU A 42 -9.351 1.783 -11.520 1.00 0.00 O ATOM 0 H GLU A 42 -8.050 0.973 -6.388 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.029 0.587 -8.608 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.357 2.428 -8.247 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.856 3.290 -8.521 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.607 2.466 -10.687 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.343 0.922 -10.303 1.00 0.00 H new ATOM 640 N TRP A 43 -4.311 1.494 -7.122 1.00 0.00 N ATOM 641 CA TRP A 43 -3.256 2.057 -6.228 1.00 0.00 C ATOM 642 C TRP A 43 -2.561 3.228 -6.924 1.00 0.00 C ATOM 643 O TRP A 43 -2.659 3.393 -8.126 1.00 0.00 O ATOM 644 CB TRP A 43 -2.238 0.932 -6.020 1.00 0.00 C ATOM 645 CG TRP A 43 -2.784 -0.176 -5.171 1.00 0.00 C ATOM 646 CD1 TRP A 43 -4.080 -0.569 -5.082 1.00 0.00 C ATOM 647 CD2 TRP A 43 -2.037 -1.051 -4.287 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.159 -1.646 -4.221 1.00 0.00 N ATOM 649 CE2 TRP A 43 -2.928 -1.971 -3.697 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.679 -1.130 -3.951 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.487 -2.940 -2.801 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.230 -2.102 -3.044 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.131 -3.004 -2.471 1.00 0.00 C ATOM 0 H TRP A 43 -3.974 0.846 -7.834 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.679 2.411 -5.288 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.939 0.532 -6.989 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.341 1.338 -5.552 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.912 -0.115 -5.599 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.024 -2.140 -4.000 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.025 -0.440 -4.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.187 -3.637 -2.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.818 -2.153 -2.787 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -0.779 -3.750 -1.774 1.00 0.00 H new ATOM 664 N THR A 44 -1.833 4.018 -6.182 1.00 0.00 N ATOM 665 CA THR A 44 -1.092 5.161 -6.793 1.00 0.00 C ATOM 666 C THR A 44 0.180 5.421 -5.988 1.00 0.00 C ATOM 667 O THR A 44 0.149 5.514 -4.775 1.00 0.00 O ATOM 668 CB THR A 44 -2.029 6.370 -6.728 1.00 0.00 C ATOM 669 OG1 THR A 44 -2.314 6.680 -5.373 1.00 0.00 O ATOM 670 CG2 THR A 44 -3.331 6.062 -7.471 1.00 0.00 C ATOM 0 H THR A 44 -1.719 3.921 -5.173 1.00 0.00 H new ATOM 0 HA THR A 44 -0.802 4.956 -7.824 1.00 0.00 H new ATOM 0 HB THR A 44 -1.543 7.224 -7.200 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.913 7.455 -5.334 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.992 6.927 -7.420 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.110 5.835 -8.514 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.820 5.204 -7.009 1.00 0.00 H new ATOM 678 N TYR A 45 1.296 5.527 -6.656 1.00 0.00 N ATOM 679 CA TYR A 45 2.582 5.768 -5.938 1.00 0.00 C ATOM 680 C TYR A 45 2.889 7.271 -5.900 1.00 0.00 C ATOM 681 O TYR A 45 2.361 8.038 -6.682 1.00 0.00 O ATOM 682 CB TYR A 45 3.636 5.022 -6.762 1.00 0.00 C ATOM 683 CG TYR A 45 4.996 5.185 -6.122 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.190 4.812 -4.787 1.00 0.00 C ATOM 685 CD2 TYR A 45 6.059 5.710 -6.865 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.449 4.965 -4.195 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.318 5.863 -6.273 1.00 0.00 C ATOM 688 CZ TYR A 45 7.514 5.490 -4.938 1.00 0.00 C ATOM 689 OH TYR A 45 8.755 5.641 -4.354 1.00 0.00 O ATOM 0 H TYR A 45 1.374 5.457 -7.671 1.00 0.00 H new ATOM 0 HA TYR A 45 2.554 5.424 -4.904 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.379 3.965 -6.827 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.655 5.409 -7.781 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.369 4.407 -4.214 1.00 0.00 H new ATOM 0 HD2 TYR A 45 5.908 5.997 -7.895 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.599 4.678 -3.165 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.138 6.269 -6.846 1.00 0.00 H new ATOM 0 HH TYR A 45 9.381 6.017 -5.008 1.00 0.00 H new ATOM 699 N ASP A 46 3.747 7.692 -5.003 1.00 0.00 N ATOM 700 CA ASP A 46 4.100 9.144 -4.920 1.00 0.00 C ATOM 701 C ASP A 46 5.599 9.302 -4.661 1.00 0.00 C ATOM 702 O ASP A 46 6.137 8.742 -3.723 1.00 0.00 O ATOM 703 CB ASP A 46 3.298 9.713 -3.741 1.00 0.00 C ATOM 704 CG ASP A 46 1.807 9.408 -3.920 1.00 0.00 C ATOM 705 OD1 ASP A 46 1.277 9.738 -4.968 1.00 0.00 O ATOM 706 OD2 ASP A 46 1.223 8.849 -3.006 1.00 0.00 O ATOM 0 H ASP A 46 4.218 7.093 -4.325 1.00 0.00 H new ATOM 0 HA ASP A 46 3.867 9.666 -5.848 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.655 9.281 -2.806 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.451 10.790 -3.674 1.00 0.00 H new ATOM 711 N ASP A 47 6.275 10.065 -5.483 1.00 0.00 N ATOM 712 CA ASP A 47 7.743 10.271 -5.287 1.00 0.00 C ATOM 713 C ASP A 47 8.011 11.178 -4.074 1.00 0.00 C ATOM 714 O ASP A 47 9.145 11.361 -3.673 1.00 0.00 O ATOM 715 CB ASP A 47 8.229 10.940 -6.574 1.00 0.00 C ATOM 716 CG ASP A 47 9.748 11.118 -6.517 1.00 0.00 C ATOM 717 OD1 ASP A 47 10.189 12.083 -5.915 1.00 0.00 O ATOM 718 OD2 ASP A 47 10.443 10.286 -7.076 1.00 0.00 O ATOM 0 H ASP A 47 5.873 10.555 -6.282 1.00 0.00 H new ATOM 0 HA ASP A 47 8.260 9.332 -5.093 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.956 10.333 -7.437 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.744 11.908 -6.699 1.00 0.00 H new ATOM 723 N ALA A 48 6.981 11.747 -3.485 1.00 0.00 N ATOM 724 CA ALA A 48 7.180 12.640 -2.297 1.00 0.00 C ATOM 725 C ALA A 48 7.961 11.908 -1.199 1.00 0.00 C ATOM 726 O ALA A 48 9.110 12.208 -0.935 1.00 0.00 O ATOM 727 CB ALA A 48 5.766 12.970 -1.810 1.00 0.00 C ATOM 0 H ALA A 48 6.011 11.630 -3.777 1.00 0.00 H new ATOM 0 HA ALA A 48 7.750 13.534 -2.549 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.824 13.623 -0.939 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.216 13.474 -2.605 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.250 12.049 -1.539 1.00 0.00 H new ATOM 733 N THR A 49 7.339 10.950 -0.566 1.00 0.00 N ATOM 734 CA THR A 49 8.025 10.181 0.516 1.00 0.00 C ATOM 735 C THR A 49 7.818 8.681 0.291 1.00 0.00 C ATOM 736 O THR A 49 7.684 7.913 1.223 1.00 0.00 O ATOM 737 CB THR A 49 7.355 10.634 1.819 1.00 0.00 C ATOM 738 OG1 THR A 49 7.921 9.920 2.910 1.00 0.00 O ATOM 739 CG2 THR A 49 5.847 10.363 1.760 1.00 0.00 C ATOM 0 H THR A 49 6.378 10.664 -0.753 1.00 0.00 H new ATOM 0 HA THR A 49 9.100 10.358 0.538 1.00 0.00 H new ATOM 0 HB THR A 49 7.518 11.704 1.951 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.035 8.979 2.661 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.382 10.689 2.691 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.411 10.912 0.925 1.00 0.00 H new ATOM 0 HG23 THR A 49 5.674 9.296 1.622 1.00 0.00 H new ATOM 747 N LYS A 50 7.787 8.267 -0.951 1.00 0.00 N ATOM 748 CA LYS A 50 7.583 6.819 -1.280 1.00 0.00 C ATOM 749 C LYS A 50 6.293 6.291 -0.643 1.00 0.00 C ATOM 750 O LYS A 50 6.284 5.251 -0.012 1.00 0.00 O ATOM 751 CB LYS A 50 8.804 6.080 -0.718 1.00 0.00 C ATOM 752 CG LYS A 50 10.084 6.651 -1.334 1.00 0.00 C ATOM 753 CD LYS A 50 11.298 6.150 -0.549 1.00 0.00 C ATOM 754 CE LYS A 50 12.473 5.933 -1.505 1.00 0.00 C ATOM 755 NZ LYS A 50 13.679 6.340 -0.730 1.00 0.00 N ATOM 0 H LYS A 50 7.895 8.876 -1.762 1.00 0.00 H new ATOM 0 HA LYS A 50 7.486 6.669 -2.355 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.835 6.182 0.367 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.728 5.015 -0.936 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.163 6.349 -2.378 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.053 7.740 -1.319 1.00 0.00 H new ATOM 0 HD2 LYS A 50 11.570 6.873 0.220 1.00 0.00 H new ATOM 0 HD3 LYS A 50 11.054 5.218 -0.038 1.00 0.00 H new ATOM 0 HE2 LYS A 50 12.539 4.892 -1.820 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.363 6.533 -2.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 14.507 5.814 -1.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 13.842 7.360 -0.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 13.531 6.131 0.278 1.00 0.00 H new ATOM 769 N THR A 51 5.201 6.994 -0.819 1.00 0.00 N ATOM 770 CA THR A 51 3.904 6.530 -0.241 1.00 0.00 C ATOM 771 C THR A 51 3.090 5.815 -1.326 1.00 0.00 C ATOM 772 O THR A 51 3.425 5.867 -2.495 1.00 0.00 O ATOM 773 CB THR A 51 3.192 7.805 0.227 1.00 0.00 C ATOM 774 OG1 THR A 51 3.977 8.437 1.226 1.00 0.00 O ATOM 775 CG2 THR A 51 1.819 7.455 0.809 1.00 0.00 C ATOM 0 H THR A 51 5.153 7.870 -1.339 1.00 0.00 H new ATOM 0 HA THR A 51 4.036 5.826 0.581 1.00 0.00 H new ATOM 0 HB THR A 51 3.060 8.475 -0.622 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.466 9.170 1.629 1.00 0.00 H new ATOM 0 HG21 THR A 51 1.321 8.367 1.139 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.214 6.966 0.045 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.944 6.783 1.658 1.00 0.00 H new ATOM 783 N TRP A 52 2.034 5.142 -0.947 1.00 0.00 N ATOM 784 CA TRP A 52 1.206 4.414 -1.952 1.00 0.00 C ATOM 785 C TRP A 52 -0.285 4.660 -1.709 1.00 0.00 C ATOM 786 O TRP A 52 -0.666 5.486 -0.902 1.00 0.00 O ATOM 787 CB TRP A 52 1.521 2.941 -1.724 1.00 0.00 C ATOM 788 CG TRP A 52 2.831 2.587 -2.341 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.020 2.560 -1.701 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.091 2.189 -3.708 1.00 0.00 C ATOM 791 NE1 TRP A 52 5.001 2.183 -2.603 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.473 1.942 -3.857 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.260 2.029 -4.819 1.00 0.00 C ATOM 794 CZ2 TRP A 52 5.014 1.546 -5.081 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.794 1.629 -6.055 1.00 0.00 C ATOM 796 CH2 TRP A 52 4.170 1.389 -6.186 1.00 0.00 C ATOM 0 H TRP A 52 1.710 5.066 0.017 1.00 0.00 H new ATOM 0 HA TRP A 52 1.426 4.743 -2.968 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.547 2.729 -0.655 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.732 2.323 -2.152 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.179 2.794 -0.659 1.00 0.00 H new ATOM 0 HE1 TRP A 52 5.990 2.094 -2.371 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.200 2.214 -4.727 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 6.074 1.362 -5.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.143 1.506 -6.908 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.577 1.083 -7.138 1.00 0.00 H new ATOM 807 N THR A 53 -1.129 3.932 -2.399 1.00 0.00 N ATOM 808 CA THR A 53 -2.602 4.095 -2.216 1.00 0.00 C ATOM 809 C THR A 53 -3.332 2.823 -2.662 1.00 0.00 C ATOM 810 O THR A 53 -2.735 1.913 -3.205 1.00 0.00 O ATOM 811 CB THR A 53 -2.994 5.279 -3.103 1.00 0.00 C ATOM 812 OG1 THR A 53 -2.057 6.333 -2.931 1.00 0.00 O ATOM 813 CG2 THR A 53 -4.389 5.771 -2.718 1.00 0.00 C ATOM 0 H THR A 53 -0.857 3.228 -3.085 1.00 0.00 H new ATOM 0 HA THR A 53 -2.869 4.269 -1.173 1.00 0.00 H new ATOM 0 HB THR A 53 -2.997 4.961 -4.146 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.704 6.603 -3.805 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.665 6.614 -3.351 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.109 4.964 -2.853 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.389 6.086 -1.675 1.00 0.00 H new ATOM 821 N VAL A 54 -4.619 2.752 -2.426 1.00 0.00 N ATOM 822 CA VAL A 54 -5.403 1.536 -2.822 1.00 0.00 C ATOM 823 C VAL A 54 -6.904 1.803 -2.635 1.00 0.00 C ATOM 824 O VAL A 54 -7.492 1.430 -1.637 1.00 0.00 O ATOM 825 CB VAL A 54 -4.908 0.407 -1.887 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.969 0.868 -0.433 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.777 -0.848 -2.046 1.00 0.00 C ATOM 0 H VAL A 54 -5.164 3.486 -1.974 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.261 1.267 -3.869 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.879 0.169 -2.159 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.619 0.067 0.218 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.335 1.745 -0.302 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.997 1.122 -0.175 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.412 -1.630 -1.380 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.810 -0.609 -1.794 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.727 -1.197 -3.077 1.00 0.00 H new ATOM 837 N THR A 55 -7.521 2.446 -3.594 1.00 0.00 N ATOM 838 CA THR A 55 -8.981 2.744 -3.489 1.00 0.00 C ATOM 839 C THR A 55 -9.801 1.600 -4.092 1.00 0.00 C ATOM 840 O THR A 55 -9.487 1.096 -5.154 1.00 0.00 O ATOM 841 CB THR A 55 -9.180 4.027 -4.298 1.00 0.00 C ATOM 842 OG1 THR A 55 -8.132 4.939 -4.001 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.526 4.658 -3.935 1.00 0.00 C ATOM 0 H THR A 55 -7.074 2.779 -4.448 1.00 0.00 H new ATOM 0 HA THR A 55 -9.306 2.856 -2.455 1.00 0.00 H new ATOM 0 HB THR A 55 -9.167 3.792 -5.362 1.00 0.00 H new ATOM 0 HG1 THR A 55 -8.257 5.761 -4.520 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.667 5.572 -4.512 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.329 3.958 -4.163 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.542 4.894 -2.871 1.00 0.00 H new ATOM 851 N GLU A 56 -10.848 1.188 -3.421 1.00 0.00 N ATOM 852 CA GLU A 56 -11.694 0.074 -3.953 1.00 0.00 C ATOM 853 C GLU A 56 -12.349 0.493 -5.272 1.00 0.00 C ATOM 854 O GLU A 56 -13.202 -0.240 -5.745 1.00 0.00 O ATOM 855 CB GLU A 56 -12.759 -0.174 -2.882 1.00 0.00 C ATOM 856 CG GLU A 56 -13.024 -1.676 -2.762 1.00 0.00 C ATOM 857 CD GLU A 56 -14.359 -1.905 -2.049 1.00 0.00 C ATOM 858 OE1 GLU A 56 -15.382 -1.823 -2.709 1.00 0.00 O ATOM 859 OE2 GLU A 56 -14.335 -2.156 -0.856 1.00 0.00 O ATOM 860 OXT GLU A 56 -11.986 1.538 -5.785 1.00 0.00 O ATOM 0 H GLU A 56 -11.154 1.575 -2.528 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.109 -0.823 -4.156 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.426 0.225 -1.924 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.680 0.349 -3.142 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -13.046 -2.132 -3.752 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.217 -2.155 -2.208 1.00 0.00 H new TER 867 GLU A 56