USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 459 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -142:sc= -0.0555 (180deg=-1.06) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.117) USER MOD Single : A 20 SER OG : rot 66:sc= 0.418 USER MOD Single : A 22 TYR OH : rot 180:sc= -0.0984 USER MOD Single : A 23 TYR OH : rot -31:sc= 0.822 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -175:sc= 1.23 (180deg=1.02) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot -144:sc= 1.32 USER MOD Single : A 36 SER OG : rot -91:sc= 0.965 USER MOD Single : A 41 ASN : amide:sc= -2.52 K(o=-2.5,f=-7!) USER MOD Single : A 43 ASN : amide:sc= 3 K(o=3,f=-6.7!) USER MOD Single : A 46 LYS NZ :NH3+ 160:sc= 1.27 (180deg=1.16) USER MOD Single : A 47 THR OG1 : rot 162:sc= 0.657 USER MOD Single : A 54 THR OG1 : rot 77:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 11 N ALA A 2 6.895 -8.099 6.751 1.00 0.48 N ATOM 12 CA ALA A 2 6.439 -9.206 5.924 1.00 0.51 C ATOM 13 C ALA A 2 7.069 -9.020 4.547 1.00 0.41 C ATOM 14 O ALA A 2 7.291 -7.883 4.139 1.00 0.60 O ATOM 15 CB ALA A 2 4.913 -9.163 5.815 1.00 0.72 C ATOM 0 HA ALA A 2 6.725 -10.167 6.352 1.00 0.51 H new ATOM 0 HB1 ALA A 2 4.569 -9.991 5.196 1.00 0.72 H new ATOM 0 HB2 ALA A 2 4.475 -9.247 6.809 1.00 0.72 H new ATOM 0 HB3 ALA A 2 4.607 -8.220 5.362 1.00 0.72 H new ATOM 21 N LYS A 3 7.365 -10.117 3.844 1.00 0.55 N ATOM 22 CA LYS A 3 8.059 -10.099 2.557 1.00 0.50 C ATOM 23 C LYS A 3 7.469 -9.049 1.607 1.00 0.43 C ATOM 24 O LYS A 3 8.187 -8.205 1.068 1.00 0.44 O ATOM 25 CB LYS A 3 8.027 -11.508 1.927 1.00 0.62 C ATOM 26 CG LYS A 3 9.428 -12.079 1.661 1.00 0.64 C ATOM 27 CD LYS A 3 10.228 -12.439 2.925 1.00 1.98 C ATOM 28 CE LYS A 3 9.623 -13.636 3.677 1.00 2.94 C ATOM 29 NZ LYS A 3 10.536 -14.173 4.709 1.00 4.12 N ATOM 0 H LYS A 3 7.124 -11.057 4.160 1.00 0.55 H new ATOM 0 HA LYS A 3 9.097 -9.815 2.731 1.00 0.50 H new ATOM 0 HB2 LYS A 3 7.485 -12.184 2.589 1.00 0.62 H new ATOM 0 HB3 LYS A 3 7.473 -11.468 0.989 1.00 0.62 H new ATOM 0 HG2 LYS A 3 9.330 -12.972 1.043 1.00 0.64 H new ATOM 0 HG3 LYS A 3 9.998 -11.352 1.082 1.00 0.64 H new ATOM 0 HD2 LYS A 3 11.257 -12.669 2.648 1.00 1.98 H new ATOM 0 HD3 LYS A 3 10.262 -11.575 3.589 1.00 1.98 H new ATOM 0 HE2 LYS A 3 8.687 -13.332 4.146 1.00 2.94 H new ATOM 0 HE3 LYS A 3 9.380 -14.424 2.964 1.00 2.94 H new ATOM 0 HZ1 LYS A 3 10.084 -14.978 5.188 1.00 4.12 H new ATOM 0 HZ2 LYS A 3 11.419 -14.489 4.260 1.00 4.12 H new ATOM 0 HZ3 LYS A 3 10.748 -13.430 5.406 1.00 4.12 H new ATOM 43 N TYR A 4 6.146 -9.091 1.426 1.00 0.41 N ATOM 44 CA TYR A 4 5.444 -8.221 0.498 1.00 0.43 C ATOM 45 C TYR A 4 5.527 -6.743 0.868 1.00 0.35 C ATOM 46 O TYR A 4 5.263 -5.888 0.028 1.00 0.42 O ATOM 47 CB TYR A 4 3.990 -8.665 0.421 1.00 0.50 C ATOM 48 CG TYR A 4 3.222 -8.645 1.730 1.00 0.40 C ATOM 49 CD1 TYR A 4 2.591 -7.464 2.165 1.00 0.43 C ATOM 50 CD2 TYR A 4 3.034 -9.842 2.447 1.00 0.55 C ATOM 51 CE1 TYR A 4 1.754 -7.487 3.293 1.00 0.52 C ATOM 52 CE2 TYR A 4 2.213 -9.857 3.586 1.00 0.49 C ATOM 53 CZ TYR A 4 1.551 -8.688 3.994 1.00 0.39 C ATOM 54 OH TYR A 4 0.721 -8.735 5.074 1.00 0.52 O ATOM 0 H TYR A 4 5.534 -9.736 1.926 1.00 0.41 H new ATOM 0 HA TYR A 4 5.932 -8.312 -0.472 1.00 0.43 H new ATOM 0 HB2 TYR A 4 3.472 -8.024 -0.292 1.00 0.50 H new ATOM 0 HB3 TYR A 4 3.960 -9.678 0.020 1.00 0.50 H new ATOM 0 HD1 TYR A 4 2.751 -6.539 1.631 1.00 0.43 H new ATOM 0 HD2 TYR A 4 3.521 -10.749 2.121 1.00 0.55 H new ATOM 0 HE1 TYR A 4 1.266 -6.581 3.622 1.00 0.52 H new ATOM 0 HE2 TYR A 4 2.090 -10.770 4.150 1.00 0.49 H new ATOM 0 HH TYR A 4 0.701 -9.647 5.432 1.00 0.52 H new ATOM 64 N CYS A 5 5.898 -6.428 2.109 1.00 0.28 N ATOM 65 CA CYS A 5 6.050 -5.046 2.550 1.00 0.29 C ATOM 66 C CYS A 5 7.043 -4.276 1.674 1.00 0.32 C ATOM 67 O CYS A 5 6.967 -3.057 1.553 1.00 0.42 O ATOM 68 CB CYS A 5 6.488 -5.008 4.011 1.00 0.27 C ATOM 69 SG CYS A 5 6.327 -3.346 4.675 1.00 0.58 S ATOM 0 H CYS A 5 6.100 -7.120 2.831 1.00 0.28 H new ATOM 0 HA CYS A 5 5.081 -4.556 2.453 1.00 0.29 H new ATOM 0 HB2 CYS A 5 5.882 -5.700 4.596 1.00 0.27 H new ATOM 0 HB3 CYS A 5 7.523 -5.341 4.095 1.00 0.27 H new ATOM 74 N LYS A 6 7.973 -5.000 1.043 1.00 0.28 N ATOM 75 CA LYS A 6 8.920 -4.438 0.085 1.00 0.34 C ATOM 76 C LYS A 6 8.281 -3.951 -1.222 1.00 0.36 C ATOM 77 O LYS A 6 8.922 -3.195 -1.952 1.00 0.44 O ATOM 78 CB LYS A 6 10.049 -5.440 -0.196 1.00 0.40 C ATOM 79 CG LYS A 6 11.075 -5.352 0.935 1.00 1.13 C ATOM 80 CD LYS A 6 12.148 -6.444 0.964 1.00 1.35 C ATOM 81 CE LYS A 6 13.033 -6.538 -0.291 1.00 2.43 C ATOM 82 NZ LYS A 6 12.375 -7.227 -1.423 1.00 3.63 N ATOM 0 H LYS A 6 8.088 -6.003 1.187 1.00 0.28 H new ATOM 0 HA LYS A 6 9.330 -3.544 0.555 1.00 0.34 H new ATOM 0 HB2 LYS A 6 9.648 -6.451 -0.265 1.00 0.40 H new ATOM 0 HB3 LYS A 6 10.521 -5.218 -1.153 1.00 0.40 H new ATOM 0 HG2 LYS A 6 11.573 -4.385 0.871 1.00 1.13 H new ATOM 0 HG3 LYS A 6 10.540 -5.373 1.885 1.00 1.13 H new ATOM 0 HD2 LYS A 6 12.790 -6.275 1.828 1.00 1.35 H new ATOM 0 HD3 LYS A 6 11.658 -7.406 1.115 1.00 1.35 H new ATOM 0 HE2 LYS A 6 13.317 -5.533 -0.603 1.00 2.43 H new ATOM 0 HE3 LYS A 6 13.953 -7.066 -0.039 1.00 2.43 H new ATOM 0 HZ1 LYS A 6 13.072 -7.813 -1.926 1.00 3.63 H new ATOM 0 HZ2 LYS A 6 11.609 -7.832 -1.063 1.00 3.63 H new ATOM 0 HZ3 LYS A 6 11.980 -6.521 -2.077 1.00 3.63 H new ATOM 96 N LEU A 7 7.071 -4.398 -1.567 1.00 0.35 N ATOM 97 CA LEU A 7 6.457 -4.028 -2.836 1.00 0.41 C ATOM 98 C LEU A 7 6.221 -2.506 -2.895 1.00 0.41 C ATOM 99 O LEU A 7 5.794 -1.927 -1.897 1.00 0.37 O ATOM 100 CB LEU A 7 5.155 -4.812 -3.029 1.00 0.41 C ATOM 101 CG LEU A 7 5.409 -6.304 -3.329 1.00 0.45 C ATOM 102 CD1 LEU A 7 4.258 -7.211 -2.880 1.00 0.38 C ATOM 103 CD2 LEU A 7 5.572 -6.511 -4.837 1.00 0.78 C ATOM 0 H LEU A 7 6.502 -5.014 -0.986 1.00 0.35 H new ATOM 0 HA LEU A 7 7.130 -4.285 -3.654 1.00 0.41 H new ATOM 0 HB2 LEU A 7 4.544 -4.723 -2.131 1.00 0.41 H new ATOM 0 HB3 LEU A 7 4.586 -4.371 -3.847 1.00 0.41 H new ATOM 0 HG LEU A 7 6.309 -6.571 -2.775 1.00 0.45 H new ATOM 0 HD11 LEU A 7 4.497 -8.247 -3.119 1.00 0.38 H new ATOM 0 HD12 LEU A 7 4.114 -7.110 -1.804 1.00 0.38 H new ATOM 0 HD13 LEU A 7 3.343 -6.921 -3.397 1.00 0.38 H new ATOM 0 HD21 LEU A 7 5.751 -7.566 -5.042 1.00 0.78 H new ATOM 0 HD22 LEU A 7 4.664 -6.191 -5.348 1.00 0.78 H new ATOM 0 HD23 LEU A 7 6.417 -5.923 -5.196 1.00 0.78 H new ATOM 115 N PRO A 8 6.509 -1.851 -4.034 1.00 0.46 N ATOM 116 CA PRO A 8 6.554 -0.395 -4.154 1.00 0.42 C ATOM 117 C PRO A 8 5.157 0.232 -4.273 1.00 0.36 C ATOM 118 O PRO A 8 4.141 -0.446 -4.107 1.00 0.35 O ATOM 119 CB PRO A 8 7.404 -0.151 -5.410 1.00 0.52 C ATOM 120 CG PRO A 8 7.034 -1.340 -6.294 1.00 0.59 C ATOM 121 CD PRO A 8 6.954 -2.472 -5.273 1.00 0.53 C ATOM 0 HA PRO A 8 6.977 0.074 -3.266 1.00 0.42 H new ATOM 0 HB2 PRO A 8 7.162 0.799 -5.886 1.00 0.52 H new ATOM 0 HB3 PRO A 8 8.470 -0.131 -5.182 1.00 0.52 H new ATOM 0 HG2 PRO A 8 6.086 -1.187 -6.810 1.00 0.59 H new ATOM 0 HG3 PRO A 8 7.787 -1.531 -7.059 1.00 0.59 H new ATOM 0 HD2 PRO A 8 6.256 -3.244 -5.597 1.00 0.53 H new ATOM 0 HD3 PRO A 8 7.924 -2.953 -5.144 1.00 0.53 H new ATOM 129 N LEU A 9 5.115 1.541 -4.575 1.00 0.42 N ATOM 130 CA LEU A 9 3.872 2.283 -4.758 1.00 0.36 C ATOM 131 C LEU A 9 3.128 1.784 -5.989 1.00 0.44 C ATOM 132 O LEU A 9 3.224 2.328 -7.088 1.00 1.01 O ATOM 133 CB LEU A 9 4.104 3.794 -4.839 1.00 0.32 C ATOM 134 CG LEU A 9 2.787 4.567 -5.053 1.00 0.30 C ATOM 135 CD1 LEU A 9 1.637 4.106 -4.144 1.00 0.30 C ATOM 136 CD2 LEU A 9 3.035 6.061 -4.830 1.00 0.36 C ATOM 0 H LEU A 9 5.952 2.111 -4.698 1.00 0.42 H new ATOM 0 HA LEU A 9 3.256 2.103 -3.877 1.00 0.36 H new ATOM 0 HB2 LEU A 9 4.582 4.138 -3.922 1.00 0.32 H new ATOM 0 HB3 LEU A 9 4.790 4.013 -5.657 1.00 0.32 H new ATOM 0 HG LEU A 9 2.474 4.363 -6.077 1.00 0.30 H new ATOM 0 HD11 LEU A 9 0.746 4.698 -4.355 1.00 0.30 H new ATOM 0 HD12 LEU A 9 1.426 3.053 -4.330 1.00 0.30 H new ATOM 0 HD13 LEU A 9 1.922 4.240 -3.100 1.00 0.30 H new ATOM 0 HD21 LEU A 9 2.106 6.611 -4.981 1.00 0.36 H new ATOM 0 HD22 LEU A 9 3.392 6.223 -3.813 1.00 0.36 H new ATOM 0 HD23 LEU A 9 3.785 6.415 -5.538 1.00 0.36 H new ATOM 148 N ARG A 10 2.377 0.717 -5.780 1.00 0.36 N ATOM 149 CA ARG A 10 1.717 -0.007 -6.832 1.00 0.33 C ATOM 150 C ARG A 10 0.267 0.460 -6.884 1.00 0.30 C ATOM 151 O ARG A 10 -0.612 -0.202 -6.332 1.00 0.33 O ATOM 152 CB ARG A 10 1.868 -1.483 -6.474 1.00 0.38 C ATOM 153 CG ARG A 10 1.284 -2.448 -7.498 1.00 0.42 C ATOM 154 CD ARG A 10 2.094 -2.555 -8.791 1.00 0.71 C ATOM 155 NE ARG A 10 1.446 -3.563 -9.636 1.00 1.48 N ATOM 156 CZ ARG A 10 1.948 -4.715 -10.102 1.00 2.22 C ATOM 157 NH1 ARG A 10 3.262 -4.971 -10.084 1.00 2.85 N ATOM 158 NH2 ARG A 10 1.078 -5.604 -10.581 1.00 3.26 N ATOM 0 H ARG A 10 2.211 0.328 -4.852 1.00 0.36 H new ATOM 0 HA ARG A 10 2.136 0.160 -7.824 1.00 0.33 H new ATOM 0 HB2 ARG A 10 2.927 -1.706 -6.347 1.00 0.38 H new ATOM 0 HB3 ARG A 10 1.388 -1.661 -5.512 1.00 0.38 H new ATOM 0 HG2 ARG A 10 1.209 -3.437 -7.047 1.00 0.42 H new ATOM 0 HG3 ARG A 10 0.270 -2.131 -7.743 1.00 0.42 H new ATOM 0 HD2 ARG A 10 2.130 -1.593 -9.302 1.00 0.71 H new ATOM 0 HD3 ARG A 10 3.124 -2.840 -8.576 1.00 0.71 H new ATOM 0 HE ARG A 10 0.483 -3.360 -9.905 1.00 1.48 H new ATOM 0 HH11 ARG A 10 3.911 -4.280 -9.708 1.00 2.85 H new ATOM 0 HH12 ARG A 10 3.614 -5.857 -10.446 1.00 2.85 H new ATOM 0 HH21 ARG A 10 0.080 -5.392 -10.581 1.00 3.26 H new ATOM 0 HH22 ARG A 10 1.410 -6.496 -10.947 1.00 3.26 H new ATOM 172 N ILE A 11 0.014 1.597 -7.532 1.00 0.30 N ATOM 173 CA ILE A 11 -1.340 2.103 -7.755 1.00 0.28 C ATOM 174 C ILE A 11 -2.130 1.121 -8.631 1.00 0.25 C ATOM 175 O ILE A 11 -3.336 0.949 -8.452 1.00 0.25 O ATOM 176 CB ILE A 11 -1.297 3.522 -8.358 1.00 0.32 C ATOM 177 CG1 ILE A 11 -0.505 4.455 -7.421 1.00 0.48 C ATOM 178 CG2 ILE A 11 -2.731 4.039 -8.566 1.00 0.32 C ATOM 179 CD1 ILE A 11 -0.377 5.890 -7.940 1.00 1.45 C ATOM 0 H ILE A 11 0.745 2.195 -7.918 1.00 0.30 H new ATOM 0 HA ILE A 11 -1.858 2.181 -6.799 1.00 0.28 H new ATOM 0 HB ILE A 11 -0.797 3.498 -9.326 1.00 0.32 H new ATOM 0 HG12 ILE A 11 -0.992 4.473 -6.446 1.00 0.48 H new ATOM 0 HG13 ILE A 11 0.493 4.042 -7.271 1.00 0.48 H new ATOM 0 HG21 ILE A 11 -2.698 5.042 -8.992 1.00 0.32 H new ATOM 0 HG22 ILE A 11 -3.263 3.373 -9.246 1.00 0.32 H new ATOM 0 HG23 ILE A 11 -3.250 4.069 -7.608 1.00 0.32 H new ATOM 0 HD11 ILE A 11 0.193 6.485 -7.227 1.00 1.45 H new ATOM 0 HD12 ILE A 11 0.138 5.885 -8.901 1.00 1.45 H new ATOM 0 HD13 ILE A 11 -1.370 6.323 -8.062 1.00 1.45 H new ATOM 191 N GLY A 12 -1.436 0.454 -9.556 1.00 0.34 N ATOM 192 CA GLY A 12 -2.026 -0.503 -10.477 1.00 0.39 C ATOM 193 C GLY A 12 -2.732 0.236 -11.622 1.00 0.46 C ATOM 194 O GLY A 12 -3.289 1.312 -11.408 1.00 0.78 O ATOM 0 H GLY A 12 -0.431 0.570 -9.683 1.00 0.34 H new ATOM 0 HA2 GLY A 12 -1.253 -1.158 -10.878 1.00 0.39 H new ATOM 0 HA3 GLY A 12 -2.738 -1.137 -9.949 1.00 0.39 H new ATOM 198 N PRO A 13 -2.687 -0.293 -12.853 1.00 0.47 N ATOM 199 CA PRO A 13 -2.896 0.485 -14.068 1.00 0.61 C ATOM 200 C PRO A 13 -4.380 0.656 -14.409 1.00 0.55 C ATOM 201 O PRO A 13 -4.733 0.666 -15.586 1.00 0.93 O ATOM 202 CB PRO A 13 -2.152 -0.314 -15.150 1.00 0.90 C ATOM 203 CG PRO A 13 -2.386 -1.755 -14.697 1.00 0.89 C ATOM 204 CD PRO A 13 -2.235 -1.631 -13.182 1.00 0.62 C ATOM 0 HA PRO A 13 -2.526 1.505 -13.967 1.00 0.61 H new ATOM 0 HB2 PRO A 13 -2.556 -0.128 -16.145 1.00 0.90 H new ATOM 0 HB3 PRO A 13 -1.092 -0.064 -15.185 1.00 0.90 H new ATOM 0 HG2 PRO A 13 -3.373 -2.118 -14.982 1.00 0.89 H new ATOM 0 HG3 PRO A 13 -1.657 -2.443 -15.126 1.00 0.89 H new ATOM 0 HD2 PRO A 13 -2.831 -2.384 -12.666 1.00 0.62 H new ATOM 0 HD3 PRO A 13 -1.199 -1.781 -12.878 1.00 0.62 H new ATOM 212 N CYS A 14 -5.258 0.796 -13.411 1.00 0.48 N ATOM 213 CA CYS A 14 -6.664 1.072 -13.656 1.00 0.47 C ATOM 214 C CYS A 14 -6.986 2.507 -13.261 1.00 0.57 C ATOM 215 O CYS A 14 -6.238 3.155 -12.535 1.00 0.89 O ATOM 216 CB CYS A 14 -7.505 0.056 -12.900 1.00 0.50 C ATOM 217 SG CYS A 14 -8.145 -1.289 -13.928 1.00 0.97 S ATOM 0 H CYS A 14 -5.011 0.721 -12.424 1.00 0.48 H new ATOM 0 HA CYS A 14 -6.896 0.976 -14.717 1.00 0.47 H new ATOM 0 HB2 CYS A 14 -6.904 -0.370 -12.096 1.00 0.50 H new ATOM 0 HB3 CYS A 14 -8.344 0.571 -12.432 1.00 0.50 H new ATOM 222 N LYS A 15 -8.126 3.001 -13.739 1.00 0.66 N ATOM 223 CA LYS A 15 -8.404 4.435 -13.842 1.00 0.88 C ATOM 224 C LYS A 15 -9.404 4.835 -12.760 1.00 0.85 C ATOM 225 O LYS A 15 -10.341 5.601 -12.969 1.00 1.15 O ATOM 226 CB LYS A 15 -8.803 4.780 -15.289 1.00 1.16 C ATOM 227 CG LYS A 15 -10.216 4.330 -15.705 1.00 2.31 C ATOM 228 CD LYS A 15 -11.218 5.501 -15.721 1.00 3.39 C ATOM 229 CE LYS A 15 -11.625 5.877 -17.152 1.00 4.16 C ATOM 230 NZ LYS A 15 -12.465 7.093 -17.181 1.00 5.50 N ATOM 0 H LYS A 15 -8.891 2.413 -14.069 1.00 0.66 H new ATOM 0 HA LYS A 15 -7.518 5.039 -13.646 1.00 0.88 H new ATOM 0 HB2 LYS A 15 -8.729 5.859 -15.422 1.00 1.16 H new ATOM 0 HB3 LYS A 15 -8.080 4.325 -15.966 1.00 1.16 H new ATOM 0 HG2 LYS A 15 -10.174 3.876 -16.695 1.00 2.31 H new ATOM 0 HG3 LYS A 15 -10.568 3.562 -15.017 1.00 2.31 H new ATOM 0 HD2 LYS A 15 -12.105 5.229 -15.149 1.00 3.39 H new ATOM 0 HD3 LYS A 15 -10.775 6.367 -15.229 1.00 3.39 H new ATOM 0 HE2 LYS A 15 -10.731 6.038 -17.754 1.00 4.16 H new ATOM 0 HE3 LYS A 15 -12.169 5.048 -17.605 1.00 4.16 H new ATOM 0 HZ1 LYS A 15 -12.720 7.315 -18.164 1.00 5.50 H new ATOM 0 HZ2 LYS A 15 -13.330 6.931 -16.627 1.00 5.50 H new ATOM 0 HZ3 LYS A 15 -11.937 7.890 -16.772 1.00 5.50 H new ATOM 244 N ARG A 16 -9.195 4.239 -11.595 1.00 0.58 N ATOM 245 CA ARG A 16 -9.998 4.361 -10.399 1.00 0.47 C ATOM 246 C ARG A 16 -9.155 5.031 -9.316 1.00 0.44 C ATOM 247 O ARG A 16 -7.958 5.239 -9.505 1.00 0.54 O ATOM 248 CB ARG A 16 -10.416 2.950 -9.982 1.00 0.57 C ATOM 249 CG ARG A 16 -11.462 2.344 -10.923 1.00 0.89 C ATOM 250 CD ARG A 16 -11.353 0.814 -10.977 1.00 2.42 C ATOM 251 NE ARG A 16 -11.301 0.216 -9.630 1.00 3.16 N ATOM 252 CZ ARG A 16 -11.872 -0.943 -9.258 1.00 4.14 C ATOM 253 NH1 ARG A 16 -12.429 -1.748 -10.171 1.00 4.59 N ATOM 254 NH2 ARG A 16 -11.861 -1.303 -7.971 1.00 5.32 N ATOM 0 H ARG A 16 -8.401 3.614 -11.457 1.00 0.58 H new ATOM 0 HA ARG A 16 -10.888 4.968 -10.564 1.00 0.47 H new ATOM 0 HB2 ARG A 16 -9.537 2.306 -9.959 1.00 0.57 H new ATOM 0 HB3 ARG A 16 -10.817 2.978 -8.969 1.00 0.57 H new ATOM 0 HG2 ARG A 16 -12.460 2.627 -10.589 1.00 0.89 H new ATOM 0 HG3 ARG A 16 -11.333 2.754 -11.925 1.00 0.89 H new ATOM 0 HD2 ARG A 16 -12.206 0.409 -11.521 1.00 2.42 H new ATOM 0 HD3 ARG A 16 -10.458 0.534 -11.533 1.00 2.42 H new ATOM 0 HE ARG A 16 -10.785 0.729 -8.915 1.00 3.16 H new ATOM 0 HH11 ARG A 16 -12.422 -1.484 -11.156 1.00 4.59 H new ATOM 0 HH12 ARG A 16 -12.860 -2.626 -9.882 1.00 4.59 H new ATOM 0 HH21 ARG A 16 -11.421 -0.700 -7.276 1.00 5.32 H new ATOM 0 HH22 ARG A 16 -12.293 -2.181 -7.683 1.00 5.32 H new ATOM 268 N LYS A 17 -9.782 5.357 -8.186 1.00 0.40 N ATOM 269 CA LYS A 17 -9.118 5.982 -7.052 1.00 0.48 C ATOM 270 C LYS A 17 -9.856 5.554 -5.777 1.00 0.39 C ATOM 271 O LYS A 17 -11.029 5.891 -5.608 1.00 0.52 O ATOM 272 CB LYS A 17 -9.035 7.503 -7.280 1.00 0.76 C ATOM 273 CG LYS A 17 -10.378 8.229 -7.161 1.00 1.82 C ATOM 274 CD LYS A 17 -10.298 9.618 -7.807 1.00 2.27 C ATOM 275 CE LYS A 17 -11.407 10.549 -7.297 1.00 3.77 C ATOM 276 NZ LYS A 17 -12.747 9.931 -7.379 1.00 5.41 N ATOM 0 H LYS A 17 -10.777 5.191 -8.035 1.00 0.40 H new ATOM 0 HA LYS A 17 -8.084 5.656 -6.939 1.00 0.48 H new ATOM 0 HB2 LYS A 17 -8.339 7.930 -6.558 1.00 0.76 H new ATOM 0 HB3 LYS A 17 -8.621 7.689 -8.271 1.00 0.76 H new ATOM 0 HG2 LYS A 17 -11.159 7.642 -7.643 1.00 1.82 H new ATOM 0 HG3 LYS A 17 -10.654 8.325 -6.111 1.00 1.82 H new ATOM 0 HD2 LYS A 17 -9.325 10.062 -7.595 1.00 2.27 H new ATOM 0 HD3 LYS A 17 -10.375 9.520 -8.890 1.00 2.27 H new ATOM 0 HE2 LYS A 17 -11.200 10.823 -6.263 1.00 3.77 H new ATOM 0 HE3 LYS A 17 -11.399 11.471 -7.879 1.00 3.77 H new ATOM 0 HZ1 LYS A 17 -13.474 10.654 -7.203 1.00 5.41 H new ATOM 0 HZ2 LYS A 17 -12.885 9.525 -8.327 1.00 5.41 H new ATOM 0 HZ3 LYS A 17 -12.827 9.179 -6.665 1.00 5.41 H new ATOM 290 N ILE A 18 -9.217 4.718 -4.957 1.00 0.30 N ATOM 291 CA ILE A 18 -9.750 4.151 -3.729 1.00 0.26 C ATOM 292 C ILE A 18 -8.732 4.435 -2.615 1.00 0.25 C ATOM 293 O ILE A 18 -7.666 3.809 -2.605 1.00 0.32 O ATOM 294 CB ILE A 18 -9.985 2.638 -3.917 1.00 0.28 C ATOM 295 CG1 ILE A 18 -10.997 2.407 -5.054 1.00 0.33 C ATOM 296 CG2 ILE A 18 -10.482 1.992 -2.614 1.00 0.39 C ATOM 297 CD1 ILE A 18 -11.260 0.927 -5.338 1.00 0.59 C ATOM 0 H ILE A 18 -8.265 4.405 -5.146 1.00 0.30 H new ATOM 0 HA ILE A 18 -10.710 4.595 -3.465 1.00 0.26 H new ATOM 0 HB ILE A 18 -9.037 2.169 -4.181 1.00 0.28 H new ATOM 0 HG12 ILE A 18 -11.938 2.894 -4.798 1.00 0.33 H new ATOM 0 HG13 ILE A 18 -10.628 2.884 -5.962 1.00 0.33 H new ATOM 0 HG21 ILE A 18 -10.640 0.925 -2.774 1.00 0.39 H new ATOM 0 HG22 ILE A 18 -9.738 2.135 -1.830 1.00 0.39 H new ATOM 0 HG23 ILE A 18 -11.421 2.457 -2.313 1.00 0.39 H new ATOM 0 HD11 ILE A 18 -11.982 0.835 -6.150 1.00 0.59 H new ATOM 0 HD12 ILE A 18 -10.328 0.440 -5.625 1.00 0.59 H new ATOM 0 HD13 ILE A 18 -11.658 0.450 -4.442 1.00 0.59 H new ATOM 309 N PRO A 19 -9.028 5.337 -1.663 1.00 0.25 N ATOM 310 CA PRO A 19 -8.064 5.739 -0.653 1.00 0.28 C ATOM 311 C PRO A 19 -7.665 4.538 0.217 1.00 0.34 C ATOM 312 O PRO A 19 -8.514 3.919 0.868 1.00 0.61 O ATOM 313 CB PRO A 19 -8.726 6.869 0.142 1.00 0.41 C ATOM 314 CG PRO A 19 -10.219 6.645 -0.086 1.00 0.45 C ATOM 315 CD PRO A 19 -10.274 6.068 -1.500 1.00 0.34 C ATOM 0 HA PRO A 19 -7.131 6.097 -1.089 1.00 0.28 H new ATOM 0 HB2 PRO A 19 -8.470 6.817 1.200 1.00 0.41 H new ATOM 0 HB3 PRO A 19 -8.409 7.849 -0.215 1.00 0.41 H new ATOM 0 HG2 PRO A 19 -10.639 5.956 0.647 1.00 0.45 H new ATOM 0 HG3 PRO A 19 -10.782 7.575 -0.008 1.00 0.45 H new ATOM 0 HD2 PRO A 19 -11.135 5.411 -1.624 1.00 0.34 H new ATOM 0 HD3 PRO A 19 -10.367 6.859 -2.244 1.00 0.34 H new ATOM 323 N SER A 20 -6.373 4.195 0.201 1.00 0.20 N ATOM 324 CA SER A 20 -5.771 3.092 0.940 1.00 0.18 C ATOM 325 C SER A 20 -4.442 3.564 1.533 1.00 0.15 C ATOM 326 O SER A 20 -4.035 4.706 1.334 1.00 0.15 O ATOM 327 CB SER A 20 -5.548 1.884 0.012 1.00 0.23 C ATOM 328 OG SER A 20 -6.659 1.696 -0.842 1.00 0.33 O ATOM 0 H SER A 20 -5.689 4.707 -0.356 1.00 0.20 H new ATOM 0 HA SER A 20 -6.439 2.780 1.743 1.00 0.18 H new ATOM 0 HB2 SER A 20 -4.648 2.038 -0.583 1.00 0.23 H new ATOM 0 HB3 SER A 20 -5.386 0.986 0.609 1.00 0.23 H new ATOM 0 HG SER A 20 -6.734 2.458 -1.454 1.00 0.33 H new ATOM 334 N PHE A 21 -3.762 2.657 2.232 1.00 0.18 N ATOM 335 CA PHE A 21 -2.446 2.856 2.821 1.00 0.16 C ATOM 336 C PHE A 21 -1.533 1.721 2.376 1.00 0.17 C ATOM 337 O PHE A 21 -1.993 0.581 2.314 1.00 0.24 O ATOM 338 CB PHE A 21 -2.537 2.870 4.351 1.00 0.18 C ATOM 339 CG PHE A 21 -3.325 4.024 4.931 1.00 0.17 C ATOM 340 CD1 PHE A 21 -4.723 3.933 5.052 1.00 0.21 C ATOM 341 CD2 PHE A 21 -2.657 5.169 5.403 1.00 0.19 C ATOM 342 CE1 PHE A 21 -5.442 4.950 5.702 1.00 0.33 C ATOM 343 CE2 PHE A 21 -3.375 6.183 6.057 1.00 0.29 C ATOM 344 CZ PHE A 21 -4.765 6.067 6.222 1.00 0.39 C ATOM 0 H PHE A 21 -4.133 1.723 2.409 1.00 0.18 H new ATOM 0 HA PHE A 21 -2.046 3.814 2.490 1.00 0.16 H new ATOM 0 HB2 PHE A 21 -2.991 1.936 4.682 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -1.527 2.896 4.760 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -5.245 3.080 4.645 1.00 0.21 H new ATOM 0 HD2 PHE A 21 -1.591 5.268 5.262 1.00 0.19 H new ATOM 0 HE1 PHE A 21 -6.515 4.874 5.802 1.00 0.33 H new ATOM 0 HE2 PHE A 21 -2.858 7.053 6.434 1.00 0.29 H new ATOM 0 HZ PHE A 21 -5.313 6.835 6.748 1.00 0.39 H new ATOM 354 N TYR A 22 -0.273 2.022 2.046 1.00 0.19 N ATOM 355 CA TYR A 22 0.754 1.044 1.714 1.00 0.20 C ATOM 356 C TYR A 22 2.029 1.410 2.469 1.00 0.20 C ATOM 357 O TYR A 22 2.134 2.530 2.969 1.00 0.25 O ATOM 358 CB TYR A 22 1.021 1.024 0.203 1.00 0.23 C ATOM 359 CG TYR A 22 1.999 2.057 -0.320 1.00 0.27 C ATOM 360 CD1 TYR A 22 1.722 3.430 -0.192 1.00 0.35 C ATOM 361 CD2 TYR A 22 3.237 1.635 -0.843 1.00 0.34 C ATOM 362 CE1 TYR A 22 2.680 4.376 -0.586 1.00 0.46 C ATOM 363 CE2 TYR A 22 4.178 2.582 -1.271 1.00 0.44 C ATOM 364 CZ TYR A 22 3.889 3.951 -1.158 1.00 0.49 C ATOM 365 OH TYR A 22 4.803 4.874 -1.571 1.00 0.64 O ATOM 0 H TYR A 22 0.065 2.983 2.003 1.00 0.19 H new ATOM 0 HA TYR A 22 0.417 0.049 2.004 1.00 0.20 H new ATOM 0 HB2 TYR A 22 1.392 0.035 -0.066 1.00 0.23 H new ATOM 0 HB3 TYR A 22 0.071 1.160 -0.314 1.00 0.23 H new ATOM 0 HD1 TYR A 22 0.773 3.755 0.209 1.00 0.35 H new ATOM 0 HD2 TYR A 22 3.461 0.581 -0.914 1.00 0.34 H new ATOM 0 HE1 TYR A 22 2.487 5.430 -0.449 1.00 0.46 H new ATOM 0 HE2 TYR A 22 5.121 2.260 -1.686 1.00 0.44 H new ATOM 0 HH TYR A 22 5.586 4.416 -1.943 1.00 0.64 H new ATOM 375 N TYR A 23 3.003 0.499 2.518 1.00 0.19 N ATOM 376 CA TYR A 23 4.292 0.749 3.147 1.00 0.19 C ATOM 377 C TYR A 23 5.346 1.074 2.095 1.00 0.20 C ATOM 378 O TYR A 23 5.748 0.197 1.331 1.00 0.25 O ATOM 379 CB TYR A 23 4.722 -0.458 3.978 1.00 0.21 C ATOM 380 CG TYR A 23 5.916 -0.160 4.867 1.00 0.24 C ATOM 381 CD1 TYR A 23 5.728 0.310 6.175 1.00 0.45 C ATOM 382 CD2 TYR A 23 7.224 -0.415 4.409 1.00 0.23 C ATOM 383 CE1 TYR A 23 6.824 0.506 7.029 1.00 0.53 C ATOM 384 CE2 TYR A 23 8.305 -0.345 5.307 1.00 0.31 C ATOM 385 CZ TYR A 23 8.106 0.119 6.615 1.00 0.43 C ATOM 386 OH TYR A 23 9.186 0.314 7.421 1.00 0.63 O ATOM 0 H TYR A 23 2.915 -0.436 2.119 1.00 0.19 H new ATOM 0 HA TYR A 23 4.191 1.608 3.810 1.00 0.19 H new ATOM 0 HB2 TYR A 23 3.886 -0.785 4.596 1.00 0.21 H new ATOM 0 HB3 TYR A 23 4.968 -1.285 3.311 1.00 0.21 H new ATOM 0 HD1 TYR A 23 4.730 0.523 6.528 1.00 0.45 H new ATOM 0 HD2 TYR A 23 7.396 -0.663 3.372 1.00 0.23 H new ATOM 0 HE1 TYR A 23 6.680 0.953 8.001 1.00 0.53 H new ATOM 0 HE2 TYR A 23 9.291 -0.650 4.988 1.00 0.31 H new ATOM 0 HH TYR A 23 9.044 1.112 7.971 1.00 0.63 H new ATOM 396 N LYS A 24 5.843 2.310 2.065 1.00 0.22 N ATOM 397 CA LYS A 24 6.940 2.650 1.177 1.00 0.30 C ATOM 398 C LYS A 24 8.236 2.126 1.790 1.00 0.30 C ATOM 399 O LYS A 24 8.905 2.861 2.503 1.00 0.33 O ATOM 400 CB LYS A 24 6.951 4.171 0.974 1.00 0.37 C ATOM 401 CG LYS A 24 8.003 4.646 -0.040 1.00 0.54 C ATOM 402 CD LYS A 24 7.849 6.157 -0.268 1.00 1.20 C ATOM 403 CE LYS A 24 9.023 6.799 -1.027 1.00 1.63 C ATOM 404 NZ LYS A 24 9.025 6.502 -2.475 1.00 2.52 N ATOM 0 H LYS A 24 5.504 3.081 2.641 1.00 0.22 H new ATOM 0 HA LYS A 24 6.828 2.189 0.196 1.00 0.30 H new ATOM 0 HB2 LYS A 24 5.965 4.492 0.640 1.00 0.37 H new ATOM 0 HB3 LYS A 24 7.136 4.656 1.932 1.00 0.37 H new ATOM 0 HG2 LYS A 24 9.005 4.423 0.328 1.00 0.54 H new ATOM 0 HG3 LYS A 24 7.883 4.111 -0.982 1.00 0.54 H new ATOM 0 HD2 LYS A 24 6.929 6.338 -0.823 1.00 1.20 H new ATOM 0 HD3 LYS A 24 7.741 6.650 0.698 1.00 1.20 H new ATOM 0 HE2 LYS A 24 8.988 7.879 -0.886 1.00 1.63 H new ATOM 0 HE3 LYS A 24 9.960 6.451 -0.592 1.00 1.63 H new ATOM 0 HZ1 LYS A 24 9.841 6.965 -2.923 1.00 2.52 H new ATOM 0 HZ2 LYS A 24 9.088 5.474 -2.618 1.00 2.52 H new ATOM 0 HZ3 LYS A 24 8.147 6.858 -2.904 1.00 2.52 H new ATOM 418 N TRP A 25 8.637 0.887 1.491 1.00 0.41 N ATOM 419 CA TRP A 25 9.882 0.305 2.001 1.00 0.46 C ATOM 420 C TRP A 25 11.107 1.149 1.656 1.00 0.46 C ATOM 421 O TRP A 25 12.086 1.167 2.398 1.00 0.48 O ATOM 422 CB TRP A 25 10.046 -1.121 1.475 1.00 0.60 C ATOM 423 CG TRP A 25 11.202 -1.898 2.042 1.00 0.65 C ATOM 424 CD1 TRP A 25 12.456 -1.931 1.535 1.00 0.72 C ATOM 425 CD2 TRP A 25 11.224 -2.800 3.191 1.00 0.67 C ATOM 426 NE1 TRP A 25 13.261 -2.729 2.319 1.00 0.77 N ATOM 427 CE2 TRP A 25 12.549 -3.309 3.346 1.00 0.76 C ATOM 428 CE3 TRP A 25 10.248 -3.282 4.086 1.00 0.68 C ATOM 429 CZ2 TRP A 25 12.892 -4.225 4.351 1.00 0.87 C ATOM 430 CZ3 TRP A 25 10.580 -4.192 5.106 1.00 0.81 C ATOM 431 CH2 TRP A 25 11.899 -4.665 5.240 1.00 0.90 C ATOM 0 H TRP A 25 8.107 0.258 0.888 1.00 0.41 H new ATOM 0 HA TRP A 25 9.811 0.285 3.088 1.00 0.46 H new ATOM 0 HB2 TRP A 25 9.128 -1.671 1.679 1.00 0.60 H new ATOM 0 HB3 TRP A 25 10.158 -1.078 0.392 1.00 0.60 H new ATOM 0 HD1 TRP A 25 12.779 -1.409 0.646 1.00 0.72 H new ATOM 0 HE1 TRP A 25 14.258 -2.872 2.159 1.00 0.77 H new ATOM 0 HE3 TRP A 25 9.226 -2.947 3.987 1.00 0.68 H new ATOM 0 HZ2 TRP A 25 13.906 -4.587 4.440 1.00 0.87 H new ATOM 0 HZ3 TRP A 25 9.817 -4.530 5.792 1.00 0.81 H new ATOM 0 HH2 TRP A 25 12.146 -5.365 6.025 1.00 0.90 H new ATOM 442 N LYS A 26 11.060 1.863 0.534 1.00 0.49 N ATOM 443 CA LYS A 26 12.121 2.757 0.099 1.00 0.55 C ATOM 444 C LYS A 26 12.204 4.029 0.967 1.00 0.42 C ATOM 445 O LYS A 26 13.137 4.808 0.800 1.00 0.67 O ATOM 446 CB LYS A 26 11.893 3.044 -1.396 1.00 0.84 C ATOM 447 CG LYS A 26 13.164 3.545 -2.097 1.00 1.03 C ATOM 448 CD LYS A 26 13.112 3.477 -3.636 1.00 1.74 C ATOM 449 CE LYS A 26 13.232 2.036 -4.170 1.00 3.33 C ATOM 450 NZ LYS A 26 13.272 1.973 -5.650 1.00 4.40 N ATOM 0 H LYS A 26 10.267 1.833 -0.107 1.00 0.49 H new ATOM 0 HA LYS A 26 13.096 2.288 0.228 1.00 0.55 H new ATOM 0 HB2 LYS A 26 11.544 2.136 -1.888 1.00 0.84 H new ATOM 0 HB3 LYS A 26 11.104 3.789 -1.504 1.00 0.84 H new ATOM 0 HG2 LYS A 26 13.347 4.577 -1.797 1.00 1.03 H new ATOM 0 HG3 LYS A 26 14.013 2.957 -1.748 1.00 1.03 H new ATOM 0 HD2 LYS A 26 12.175 3.913 -3.984 1.00 1.74 H new ATOM 0 HD3 LYS A 26 13.918 4.082 -4.050 1.00 1.74 H new ATOM 0 HE2 LYS A 26 14.135 1.578 -3.767 1.00 3.33 H new ATOM 0 HE3 LYS A 26 12.388 1.448 -3.809 1.00 3.33 H new ATOM 0 HZ1 LYS A 26 13.353 0.981 -5.953 1.00 4.40 H new ATOM 0 HZ2 LYS A 26 12.399 2.384 -6.039 1.00 4.40 H new ATOM 0 HZ3 LYS A 26 14.092 2.510 -5.998 1.00 4.40 H new ATOM 464 N ALA A 27 11.252 4.236 1.888 1.00 0.40 N ATOM 465 CA ALA A 27 11.273 5.282 2.911 1.00 0.36 C ATOM 466 C ALA A 27 11.330 4.680 4.322 1.00 0.41 C ATOM 467 O ALA A 27 12.066 5.181 5.164 1.00 0.76 O ATOM 468 CB ALA A 27 10.043 6.180 2.766 1.00 0.39 C ATOM 0 H ALA A 27 10.415 3.655 1.940 1.00 0.40 H new ATOM 0 HA ALA A 27 12.172 5.881 2.767 1.00 0.36 H new ATOM 0 HB1 ALA A 27 10.067 6.956 3.531 1.00 0.39 H new ATOM 0 HB2 ALA A 27 10.045 6.643 1.779 1.00 0.39 H new ATOM 0 HB3 ALA A 27 9.140 5.582 2.884 1.00 0.39 H new ATOM 474 N LYS A 28 10.573 3.600 4.546 1.00 0.48 N ATOM 475 CA LYS A 28 10.396 2.795 5.755 1.00 0.57 C ATOM 476 C LYS A 28 9.161 3.213 6.568 1.00 0.46 C ATOM 477 O LYS A 28 9.134 2.984 7.778 1.00 0.63 O ATOM 478 CB LYS A 28 11.659 2.688 6.636 1.00 0.87 C ATOM 479 CG LYS A 28 12.892 2.134 5.909 1.00 1.30 C ATOM 480 CD LYS A 28 12.756 0.633 5.609 1.00 1.54 C ATOM 481 CE LYS A 28 14.035 0.069 4.978 1.00 2.10 C ATOM 482 NZ LYS A 28 14.345 0.721 3.690 1.00 3.31 N ATOM 0 H LYS A 28 10.001 3.226 3.789 1.00 0.48 H new ATOM 0 HA LYS A 28 10.214 1.785 5.388 1.00 0.57 H new ATOM 0 HB2 LYS A 28 11.898 3.676 7.030 1.00 0.87 H new ATOM 0 HB3 LYS A 28 11.438 2.049 7.491 1.00 0.87 H new ATOM 0 HG2 LYS A 28 13.038 2.679 4.976 1.00 1.30 H new ATOM 0 HG3 LYS A 28 13.779 2.303 6.519 1.00 1.30 H new ATOM 0 HD2 LYS A 28 12.536 0.095 6.531 1.00 1.54 H new ATOM 0 HD3 LYS A 28 11.914 0.470 4.936 1.00 1.54 H new ATOM 0 HE2 LYS A 28 14.870 0.206 5.665 1.00 2.10 H new ATOM 0 HE3 LYS A 28 13.922 -1.004 4.824 1.00 2.10 H new ATOM 0 HZ1 LYS A 28 15.167 0.256 3.254 1.00 3.31 H new ATOM 0 HZ2 LYS A 28 13.525 0.642 3.055 1.00 3.31 H new ATOM 0 HZ3 LYS A 28 14.562 1.725 3.852 1.00 3.31 H new ATOM 496 N GLN A 29 8.100 3.727 5.930 1.00 0.48 N ATOM 497 CA GLN A 29 6.854 4.033 6.631 1.00 0.39 C ATOM 498 C GLN A 29 5.617 3.741 5.782 1.00 0.28 C ATOM 499 O GLN A 29 5.681 3.645 4.555 1.00 0.29 O ATOM 500 CB GLN A 29 6.828 5.487 7.137 1.00 0.55 C ATOM 501 CG GLN A 29 7.593 5.663 8.457 1.00 1.65 C ATOM 502 CD GLN A 29 7.209 6.971 9.140 1.00 1.84 C ATOM 503 OE1 GLN A 29 6.471 6.973 10.120 1.00 2.67 O ATOM 504 NE2 GLN A 29 7.682 8.098 8.618 1.00 1.52 N ATOM 0 H GLN A 29 8.084 3.938 4.932 1.00 0.48 H new ATOM 0 HA GLN A 29 6.822 3.368 7.494 1.00 0.39 H new ATOM 0 HB2 GLN A 29 7.262 6.140 6.379 1.00 0.55 H new ATOM 0 HB3 GLN A 29 5.794 5.802 7.275 1.00 0.55 H new ATOM 0 HG2 GLN A 29 7.378 4.825 9.121 1.00 1.65 H new ATOM 0 HG3 GLN A 29 8.666 5.650 8.264 1.00 1.65 H new ATOM 0 HE21 GLN A 29 8.294 8.065 7.803 1.00 1.52 H new ATOM 0 HE22 GLN A 29 7.433 8.996 9.033 1.00 1.52 H new ATOM 513 N CYS A 30 4.492 3.618 6.496 1.00 0.27 N ATOM 514 CA CYS A 30 3.139 3.508 5.972 1.00 0.27 C ATOM 515 C CYS A 30 2.670 4.882 5.529 1.00 0.29 C ATOM 516 O CYS A 30 2.843 5.835 6.285 1.00 0.32 O ATOM 517 CB CYS A 30 2.194 3.013 7.066 1.00 0.32 C ATOM 518 SG CYS A 30 2.511 1.354 7.668 1.00 0.32 S ATOM 0 H CYS A 30 4.511 3.592 7.515 1.00 0.27 H new ATOM 0 HA CYS A 30 3.136 2.808 5.136 1.00 0.27 H new ATOM 0 HB2 CYS A 30 2.248 3.703 7.908 1.00 0.32 H new ATOM 0 HB3 CYS A 30 1.173 3.054 6.686 1.00 0.32 H new ATOM 523 N LEU A 31 2.065 4.985 4.343 1.00 0.30 N ATOM 524 CA LEU A 31 1.610 6.247 3.777 1.00 0.29 C ATOM 525 C LEU A 31 0.239 6.047 3.123 1.00 0.26 C ATOM 526 O LEU A 31 0.014 4.979 2.548 1.00 0.31 O ATOM 527 CB LEU A 31 2.603 6.723 2.704 1.00 0.34 C ATOM 528 CG LEU A 31 4.071 6.826 3.153 1.00 0.32 C ATOM 529 CD1 LEU A 31 4.939 7.127 1.927 1.00 0.36 C ATOM 530 CD2 LEU A 31 4.315 7.917 4.196 1.00 0.31 C ATOM 0 H LEU A 31 1.877 4.180 3.745 1.00 0.30 H new ATOM 0 HA LEU A 31 1.541 6.990 4.572 1.00 0.29 H new ATOM 0 HB2 LEU A 31 2.549 6.040 1.856 1.00 0.34 H new ATOM 0 HB3 LEU A 31 2.282 7.701 2.346 1.00 0.34 H new ATOM 0 HG LEU A 31 4.329 5.873 3.616 1.00 0.32 H new ATOM 0 HD11 LEU A 31 5.983 7.203 2.230 1.00 0.36 H new ATOM 0 HD12 LEU A 31 4.830 6.324 1.198 1.00 0.36 H new ATOM 0 HD13 LEU A 31 4.622 8.069 1.479 1.00 0.36 H new ATOM 0 HD21 LEU A 31 5.371 7.932 4.466 1.00 0.31 H new ATOM 0 HD22 LEU A 31 4.032 8.885 3.783 1.00 0.31 H new ATOM 0 HD23 LEU A 31 3.716 7.712 5.084 1.00 0.31 H new ATOM 542 N PRO A 32 -0.662 7.046 3.198 1.00 0.25 N ATOM 543 CA PRO A 32 -1.924 7.042 2.474 1.00 0.27 C ATOM 544 C PRO A 32 -1.675 7.275 0.981 1.00 0.35 C ATOM 545 O PRO A 32 -0.673 7.884 0.609 1.00 0.49 O ATOM 546 CB PRO A 32 -2.742 8.194 3.063 1.00 0.34 C ATOM 547 CG PRO A 32 -1.673 9.188 3.517 1.00 0.43 C ATOM 548 CD PRO A 32 -0.497 8.298 3.924 1.00 0.30 C ATOM 0 HA PRO A 32 -2.444 6.089 2.571 1.00 0.27 H new ATOM 0 HB2 PRO A 32 -3.410 8.633 2.322 1.00 0.34 H new ATOM 0 HB3 PRO A 32 -3.362 7.862 3.896 1.00 0.34 H new ATOM 0 HG2 PRO A 32 -1.397 9.873 2.715 1.00 0.43 H new ATOM 0 HG3 PRO A 32 -2.021 9.797 4.351 1.00 0.43 H new ATOM 0 HD2 PRO A 32 0.453 8.770 3.674 1.00 0.30 H new ATOM 0 HD3 PRO A 32 -0.494 8.126 5.000 1.00 0.30 H new ATOM 556 N PHE A 33 -2.592 6.812 0.128 1.00 0.29 N ATOM 557 CA PHE A 33 -2.573 7.023 -1.315 1.00 0.29 C ATOM 558 C PHE A 33 -3.912 6.553 -1.887 1.00 0.20 C ATOM 559 O PHE A 33 -4.755 6.081 -1.127 1.00 0.22 O ATOM 560 CB PHE A 33 -1.407 6.257 -1.958 1.00 0.34 C ATOM 561 CG PHE A 33 -1.612 4.756 -2.053 1.00 0.34 C ATOM 562 CD1 PHE A 33 -1.771 3.981 -0.891 1.00 0.39 C ATOM 563 CD2 PHE A 33 -1.663 4.139 -3.315 1.00 0.45 C ATOM 564 CE1 PHE A 33 -1.957 2.596 -0.998 1.00 0.45 C ATOM 565 CE2 PHE A 33 -1.708 2.741 -3.408 1.00 0.56 C ATOM 566 CZ PHE A 33 -1.827 1.967 -2.242 1.00 0.53 C ATOM 0 H PHE A 33 -3.394 6.262 0.437 1.00 0.29 H new ATOM 0 HA PHE A 33 -2.429 8.081 -1.534 1.00 0.29 H new ATOM 0 HB2 PHE A 33 -1.239 6.652 -2.960 1.00 0.34 H new ATOM 0 HB3 PHE A 33 -0.501 6.451 -1.383 1.00 0.34 H new ATOM 0 HD1 PHE A 33 -1.750 4.451 0.081 1.00 0.39 H new ATOM 0 HD2 PHE A 33 -1.668 4.741 -4.212 1.00 0.45 H new ATOM 0 HE1 PHE A 33 -2.200 2.014 -0.121 1.00 0.45 H new ATOM 0 HE2 PHE A 33 -1.651 2.260 -4.374 1.00 0.56 H new ATOM 0 HZ PHE A 33 -1.818 0.889 -2.305 1.00 0.53 H new ATOM 576 N ASP A 34 -4.096 6.633 -3.209 1.00 0.18 N ATOM 577 CA ASP A 34 -5.259 6.085 -3.890 1.00 0.22 C ATOM 578 C ASP A 34 -4.818 4.836 -4.643 1.00 0.28 C ATOM 579 O ASP A 34 -3.879 4.899 -5.433 1.00 0.43 O ATOM 580 CB ASP A 34 -5.852 7.130 -4.847 1.00 0.32 C ATOM 581 CG ASP A 34 -7.002 7.882 -4.194 1.00 0.62 C ATOM 582 OD1 ASP A 34 -8.070 7.248 -4.050 1.00 1.84 O ATOM 583 OD2 ASP A 34 -6.804 9.069 -3.865 1.00 1.61 O ATOM 0 H ASP A 34 -3.431 7.086 -3.837 1.00 0.18 H new ATOM 0 HA ASP A 34 -6.036 5.823 -3.172 1.00 0.22 H new ATOM 0 HB2 ASP A 34 -5.076 7.835 -5.146 1.00 0.32 H new ATOM 0 HB3 ASP A 34 -6.204 6.639 -5.754 1.00 0.32 H new ATOM 588 N TYR A 35 -5.484 3.703 -4.408 1.00 0.26 N ATOM 589 CA TYR A 35 -5.350 2.513 -5.236 1.00 0.25 C ATOM 590 C TYR A 35 -6.320 2.625 -6.402 1.00 0.26 C ATOM 591 O TYR A 35 -7.354 3.274 -6.281 1.00 0.29 O ATOM 592 CB TYR A 35 -5.682 1.267 -4.407 1.00 0.26 C ATOM 593 CG TYR A 35 -5.641 -0.069 -5.151 1.00 0.25 C ATOM 594 CD1 TYR A 35 -4.607 -0.352 -6.055 1.00 0.34 C ATOM 595 CD2 TYR A 35 -6.606 -1.058 -4.905 1.00 0.31 C ATOM 596 CE1 TYR A 35 -4.526 -1.590 -6.707 1.00 0.32 C ATOM 597 CE2 TYR A 35 -6.466 -2.341 -5.471 1.00 0.37 C ATOM 598 CZ TYR A 35 -5.437 -2.605 -6.391 1.00 0.36 C ATOM 599 OH TYR A 35 -5.351 -3.808 -7.031 1.00 0.53 O ATOM 0 H TYR A 35 -6.135 3.590 -3.631 1.00 0.26 H new ATOM 0 HA TYR A 35 -4.328 2.429 -5.606 1.00 0.25 H new ATOM 0 HB2 TYR A 35 -4.984 1.215 -3.571 1.00 0.26 H new ATOM 0 HB3 TYR A 35 -6.678 1.393 -3.983 1.00 0.26 H new ATOM 0 HD1 TYR A 35 -3.857 0.400 -6.253 1.00 0.34 H new ATOM 0 HD2 TYR A 35 -7.458 -0.835 -4.280 1.00 0.31 H new ATOM 0 HE1 TYR A 35 -3.762 -1.761 -7.452 1.00 0.32 H new ATOM 0 HE2 TYR A 35 -7.154 -3.127 -5.196 1.00 0.37 H new ATOM 0 HH TYR A 35 -6.252 -4.162 -7.184 1.00 0.53 H new ATOM 609 N SER A 36 -6.029 1.951 -7.512 1.00 0.30 N ATOM 610 CA SER A 36 -6.988 1.847 -8.588 1.00 0.40 C ATOM 611 C SER A 36 -8.028 0.781 -8.222 1.00 0.48 C ATOM 612 O SER A 36 -9.220 1.042 -8.054 1.00 0.86 O ATOM 613 CB SER A 36 -6.234 1.528 -9.882 1.00 0.42 C ATOM 614 OG SER A 36 -5.591 0.264 -9.822 1.00 0.38 O ATOM 0 H SER A 36 -5.143 1.475 -7.681 1.00 0.30 H new ATOM 0 HA SER A 36 -7.526 2.782 -8.743 1.00 0.40 H new ATOM 0 HB2 SER A 36 -6.930 1.542 -10.721 1.00 0.42 H new ATOM 0 HB3 SER A 36 -5.492 2.304 -10.071 1.00 0.42 H new ATOM 0 HG SER A 36 -4.681 0.376 -9.475 1.00 0.38 H new ATOM 620 N GLY A 37 -7.564 -0.460 -8.135 1.00 0.48 N ATOM 621 CA GLY A 37 -8.412 -1.630 -8.007 1.00 0.58 C ATOM 622 C GLY A 37 -7.747 -2.832 -8.653 1.00 0.61 C ATOM 623 O GLY A 37 -7.801 -3.939 -8.121 1.00 1.02 O ATOM 0 H GLY A 37 -6.568 -0.681 -8.152 1.00 0.48 H new ATOM 0 HA2 GLY A 37 -8.606 -1.834 -6.954 1.00 0.58 H new ATOM 0 HA3 GLY A 37 -9.377 -1.442 -8.478 1.00 0.58 H new ATOM 627 N CYS A 38 -7.115 -2.604 -9.804 1.00 0.45 N ATOM 628 CA CYS A 38 -6.585 -3.660 -10.649 1.00 0.49 C ATOM 629 C CYS A 38 -5.088 -3.785 -10.411 1.00 0.50 C ATOM 630 O CYS A 38 -4.407 -2.783 -10.221 1.00 1.00 O ATOM 631 CB CYS A 38 -6.824 -3.314 -12.118 1.00 0.87 C ATOM 632 SG CYS A 38 -8.505 -2.780 -12.532 1.00 1.11 S ATOM 0 H CYS A 38 -6.958 -1.667 -10.175 1.00 0.45 H new ATOM 0 HA CYS A 38 -7.084 -4.599 -10.408 1.00 0.49 H new ATOM 0 HB2 CYS A 38 -6.130 -2.524 -12.404 1.00 0.87 H new ATOM 0 HB3 CYS A 38 -6.580 -4.187 -12.723 1.00 0.87 H new ATOM 637 N GLY A 39 -4.568 -5.008 -10.485 1.00 0.55 N ATOM 638 CA GLY A 39 -3.140 -5.262 -10.584 1.00 0.61 C ATOM 639 C GLY A 39 -2.288 -4.656 -9.469 1.00 0.69 C ATOM 640 O GLY A 39 -1.124 -4.342 -9.730 1.00 1.43 O ATOM 0 H GLY A 39 -5.135 -5.856 -10.478 1.00 0.55 H new ATOM 0 HA2 GLY A 39 -2.980 -6.340 -10.596 1.00 0.61 H new ATOM 0 HA3 GLY A 39 -2.785 -4.877 -11.540 1.00 0.61 H new ATOM 644 N GLY A 40 -2.825 -4.519 -8.251 1.00 0.46 N ATOM 645 CA GLY A 40 -2.081 -4.052 -7.091 1.00 0.37 C ATOM 646 C GLY A 40 -1.106 -5.109 -6.566 1.00 0.47 C ATOM 647 O GLY A 40 -0.405 -5.768 -7.332 1.00 0.98 O ATOM 0 H GLY A 40 -3.801 -4.734 -8.048 1.00 0.46 H new ATOM 0 HA2 GLY A 40 -1.529 -3.150 -7.355 1.00 0.37 H new ATOM 0 HA3 GLY A 40 -2.779 -3.779 -6.300 1.00 0.37 H new ATOM 651 N ASN A 41 -1.043 -5.243 -5.239 1.00 0.56 N ATOM 652 CA ASN A 41 -0.206 -6.172 -4.501 1.00 0.55 C ATOM 653 C ASN A 41 -0.770 -6.334 -3.084 1.00 0.54 C ATOM 654 O ASN A 41 -1.780 -5.711 -2.755 1.00 0.59 O ATOM 655 CB ASN A 41 1.216 -5.614 -4.442 1.00 0.56 C ATOM 656 CG ASN A 41 1.292 -4.236 -3.789 1.00 0.56 C ATOM 657 OD1 ASN A 41 0.427 -3.821 -3.025 1.00 0.61 O ATOM 658 ND2 ASN A 41 2.306 -3.477 -4.152 1.00 0.59 N ATOM 0 H ASN A 41 -1.613 -4.667 -4.620 1.00 0.56 H new ATOM 0 HA ASN A 41 -0.191 -7.145 -4.992 1.00 0.55 H new ATOM 0 HB2 ASN A 41 1.849 -6.307 -3.888 1.00 0.56 H new ATOM 0 HB3 ASN A 41 1.618 -5.553 -5.453 1.00 0.56 H new ATOM 0 HD21 ASN A 41 2.383 -2.524 -3.796 1.00 0.59 H new ATOM 0 HD22 ASN A 41 3.014 -3.842 -4.789 1.00 0.59 H new ATOM 665 N ALA A 42 -0.069 -7.110 -2.248 1.00 0.53 N ATOM 666 CA ALA A 42 -0.427 -7.344 -0.848 1.00 0.51 C ATOM 667 C ALA A 42 -0.128 -6.139 0.051 1.00 0.45 C ATOM 668 O ALA A 42 -0.661 -6.048 1.155 1.00 0.61 O ATOM 669 CB ALA A 42 0.320 -8.582 -0.334 1.00 0.56 C ATOM 0 H ALA A 42 0.778 -7.601 -2.533 1.00 0.53 H new ATOM 0 HA ALA A 42 -1.504 -7.506 -0.807 1.00 0.51 H new ATOM 0 HB1 ALA A 42 0.056 -8.759 0.709 1.00 0.56 H new ATOM 0 HB2 ALA A 42 0.041 -9.450 -0.932 1.00 0.56 H new ATOM 0 HB3 ALA A 42 1.395 -8.417 -0.413 1.00 0.56 H new ATOM 675 N ASN A 43 0.735 -5.219 -0.389 1.00 0.40 N ATOM 676 CA ASN A 43 1.120 -4.055 0.400 1.00 0.36 C ATOM 677 C ASN A 43 -0.005 -3.019 0.347 1.00 0.36 C ATOM 678 O ASN A 43 0.147 -1.977 -0.286 1.00 0.44 O ATOM 679 CB ASN A 43 2.445 -3.487 -0.140 1.00 0.36 C ATOM 680 CG ASN A 43 3.097 -2.493 0.808 1.00 0.27 C ATOM 681 OD1 ASN A 43 2.575 -2.200 1.880 1.00 0.29 O ATOM 682 ND2 ASN A 43 4.243 -1.950 0.414 1.00 0.26 N ATOM 0 H ASN A 43 1.184 -5.264 -1.304 1.00 0.40 H new ATOM 0 HA ASN A 43 1.276 -4.333 1.442 1.00 0.36 H new ATOM 0 HB2 ASN A 43 3.136 -4.309 -0.327 1.00 0.36 H new ATOM 0 HB3 ASN A 43 2.261 -3.000 -1.098 1.00 0.36 H new ATOM 0 HD21 ASN A 43 4.715 -1.268 1.008 1.00 0.26 H new ATOM 0 HD22 ASN A 43 4.651 -2.215 -0.483 1.00 0.26 H new ATOM 689 N ARG A 44 -1.163 -3.321 0.943 1.00 0.34 N ATOM 690 CA ARG A 44 -2.339 -2.472 0.809 1.00 0.28 C ATOM 691 C ARG A 44 -3.315 -2.706 1.953 1.00 0.26 C ATOM 692 O ARG A 44 -3.709 -3.840 2.215 1.00 0.37 O ATOM 693 CB ARG A 44 -3.008 -2.745 -0.537 1.00 0.45 C ATOM 694 CG ARG A 44 -3.698 -1.473 -1.049 1.00 0.32 C ATOM 695 CD ARG A 44 -4.128 -1.622 -2.508 1.00 0.31 C ATOM 696 NE ARG A 44 -3.055 -2.216 -3.317 1.00 1.18 N ATOM 697 CZ ARG A 44 -2.172 -1.551 -4.064 1.00 2.89 C ATOM 698 NH1 ARG A 44 -2.328 -0.263 -4.343 1.00 3.90 N ATOM 699 NH2 ARG A 44 -1.103 -2.169 -4.551 1.00 3.78 N ATOM 0 H ARG A 44 -1.306 -4.149 1.522 1.00 0.34 H new ATOM 0 HA ARG A 44 -2.029 -1.428 0.852 1.00 0.28 H new ATOM 0 HB2 ARG A 44 -2.265 -3.081 -1.260 1.00 0.45 H new ATOM 0 HB3 ARG A 44 -3.738 -3.548 -0.433 1.00 0.45 H new ATOM 0 HG2 ARG A 44 -4.570 -1.256 -0.431 1.00 0.32 H new ATOM 0 HG3 ARG A 44 -3.020 -0.625 -0.953 1.00 0.32 H new ATOM 0 HD2 ARG A 44 -5.020 -2.246 -2.566 1.00 0.31 H new ATOM 0 HD3 ARG A 44 -4.396 -0.646 -2.913 1.00 0.31 H new ATOM 0 HE ARG A 44 -2.978 -3.233 -3.307 1.00 1.18 H new ATOM 0 HH11 ARG A 44 -3.138 0.242 -3.984 1.00 3.90 H new ATOM 0 HH12 ARG A 44 -1.638 0.222 -4.917 1.00 3.90 H new ATOM 0 HH21 ARG A 44 -0.953 -3.159 -4.355 1.00 3.78 H new ATOM 0 HH22 ARG A 44 -0.432 -1.654 -5.121 1.00 3.78 H new ATOM 713 N PHE A 45 -3.701 -1.619 2.617 1.00 0.25 N ATOM 714 CA PHE A 45 -4.450 -1.631 3.858 1.00 0.30 C ATOM 715 C PHE A 45 -5.483 -0.514 3.800 1.00 0.29 C ATOM 716 O PHE A 45 -5.210 0.552 3.251 1.00 0.25 O ATOM 717 CB PHE A 45 -3.458 -1.416 5.004 1.00 0.33 C ATOM 718 CG PHE A 45 -2.333 -2.438 5.032 1.00 0.38 C ATOM 719 CD1 PHE A 45 -2.507 -3.658 5.710 1.00 0.46 C ATOM 720 CD2 PHE A 45 -1.147 -2.211 4.305 1.00 0.39 C ATOM 721 CE1 PHE A 45 -1.457 -4.589 5.763 1.00 0.54 C ATOM 722 CE2 PHE A 45 -0.099 -3.144 4.351 1.00 0.47 C ATOM 723 CZ PHE A 45 -0.246 -4.321 5.102 1.00 0.56 C ATOM 0 H PHE A 45 -3.491 -0.676 2.289 1.00 0.25 H new ATOM 0 HA PHE A 45 -4.971 -2.576 4.014 1.00 0.30 H new ATOM 0 HB2 PHE A 45 -3.029 -0.417 4.920 1.00 0.33 H new ATOM 0 HB3 PHE A 45 -3.996 -1.453 5.951 1.00 0.33 H new ATOM 0 HD1 PHE A 45 -3.449 -3.879 6.190 1.00 0.46 H new ATOM 0 HD2 PHE A 45 -1.044 -1.316 3.710 1.00 0.39 H new ATOM 0 HE1 PHE A 45 -1.580 -5.511 6.312 1.00 0.54 H new ATOM 0 HE2 PHE A 45 0.817 -2.957 3.811 1.00 0.47 H new ATOM 0 HZ PHE A 45 0.573 -5.022 5.172 1.00 0.56 H new ATOM 733 N LYS A 46 -6.672 -0.741 4.363 1.00 0.37 N ATOM 734 CA LYS A 46 -7.662 0.316 4.508 1.00 0.37 C ATOM 735 C LYS A 46 -7.257 1.299 5.610 1.00 0.32 C ATOM 736 O LYS A 46 -7.775 2.414 5.609 1.00 0.35 O ATOM 737 CB LYS A 46 -9.057 -0.268 4.780 1.00 0.47 C ATOM 738 CG LYS A 46 -9.666 -1.007 3.579 1.00 1.60 C ATOM 739 CD LYS A 46 -10.593 -0.160 2.684 1.00 2.70 C ATOM 740 CE LYS A 46 -9.890 0.930 1.854 1.00 4.39 C ATOM 741 NZ LYS A 46 -9.828 2.244 2.536 1.00 5.28 N ATOM 0 H LYS A 46 -6.968 -1.648 4.724 1.00 0.37 H new ATOM 0 HA LYS A 46 -7.705 0.864 3.567 1.00 0.37 H new ATOM 0 HB2 LYS A 46 -8.994 -0.955 5.624 1.00 0.47 H new ATOM 0 HB3 LYS A 46 -9.727 0.539 5.076 1.00 0.47 H new ATOM 0 HG2 LYS A 46 -8.855 -1.399 2.965 1.00 1.60 H new ATOM 0 HG3 LYS A 46 -10.229 -1.864 3.948 1.00 1.60 H new ATOM 0 HD2 LYS A 46 -11.122 -0.827 2.003 1.00 2.70 H new ATOM 0 HD3 LYS A 46 -11.345 0.315 3.314 1.00 2.70 H new ATOM 0 HE2 LYS A 46 -8.877 0.602 1.622 1.00 4.39 H new ATOM 0 HE3 LYS A 46 -10.413 1.047 0.905 1.00 4.39 H new ATOM 0 HZ1 LYS A 46 -9.078 2.823 2.107 1.00 5.28 H new ATOM 0 HZ2 LYS A 46 -10.741 2.731 2.435 1.00 5.28 H new ATOM 0 HZ3 LYS A 46 -9.621 2.102 3.545 1.00 5.28 H new ATOM 755 N THR A 47 -6.366 0.900 6.528 1.00 0.29 N ATOM 756 CA THR A 47 -5.953 1.717 7.661 1.00 0.27 C ATOM 757 C THR A 47 -4.430 1.843 7.699 1.00 0.26 C ATOM 758 O THR A 47 -3.713 0.930 7.282 1.00 0.34 O ATOM 759 CB THR A 47 -6.476 1.094 8.964 1.00 0.38 C ATOM 760 OG1 THR A 47 -5.838 -0.151 9.171 1.00 0.55 O ATOM 761 CG2 THR A 47 -7.997 0.895 8.929 1.00 0.54 C ATOM 0 H THR A 47 -5.910 -0.012 6.498 1.00 0.29 H new ATOM 0 HA THR A 47 -6.374 2.717 7.553 1.00 0.27 H new ATOM 0 HB THR A 47 -6.250 1.777 9.783 1.00 0.38 H new ATOM 0 HG1 THR A 47 -5.935 -0.416 10.109 1.00 0.55 H new ATOM 0 HG21 THR A 47 -8.328 0.452 9.869 1.00 0.54 H new ATOM 0 HG22 THR A 47 -8.487 1.859 8.790 1.00 0.54 H new ATOM 0 HG23 THR A 47 -8.258 0.232 8.104 1.00 0.54 H new ATOM 769 N ILE A 48 -3.942 2.960 8.247 1.00 0.25 N ATOM 770 CA ILE A 48 -2.543 3.092 8.625 1.00 0.24 C ATOM 771 C ILE A 48 -2.208 2.021 9.646 1.00 0.28 C ATOM 772 O ILE A 48 -1.153 1.415 9.542 1.00 0.40 O ATOM 773 CB ILE A 48 -2.239 4.510 9.161 1.00 0.33 C ATOM 774 CG1 ILE A 48 -0.736 4.831 9.204 1.00 0.61 C ATOM 775 CG2 ILE A 48 -2.764 4.708 10.584 1.00 0.43 C ATOM 776 CD1 ILE A 48 -0.220 5.299 7.848 1.00 1.12 C ATOM 0 H ILE A 48 -4.505 3.789 8.437 1.00 0.25 H new ATOM 0 HA ILE A 48 -1.914 2.953 7.746 1.00 0.24 H new ATOM 0 HB ILE A 48 -2.742 5.175 8.459 1.00 0.33 H new ATOM 0 HG12 ILE A 48 -0.550 5.603 9.950 1.00 0.61 H new ATOM 0 HG13 ILE A 48 -0.184 3.945 9.518 1.00 0.61 H new ATOM 0 HG21 ILE A 48 -2.529 5.717 10.921 1.00 0.43 H new ATOM 0 HG22 ILE A 48 -3.844 4.563 10.597 1.00 0.43 H new ATOM 0 HG23 ILE A 48 -2.293 3.984 11.249 1.00 0.43 H new ATOM 0 HD11 ILE A 48 0.846 5.516 7.919 1.00 1.12 H new ATOM 0 HD12 ILE A 48 -0.382 4.516 7.107 1.00 1.12 H new ATOM 0 HD13 ILE A 48 -0.754 6.200 7.547 1.00 1.12 H new ATOM 788 N GLU A 49 -3.091 1.772 10.615 1.00 0.27 N ATOM 789 CA GLU A 49 -2.749 0.895 11.713 1.00 0.32 C ATOM 790 C GLU A 49 -2.518 -0.529 11.231 1.00 0.32 C ATOM 791 O GLU A 49 -1.588 -1.160 11.715 1.00 0.33 O ATOM 792 CB GLU A 49 -3.759 1.000 12.869 1.00 0.40 C ATOM 793 CG GLU A 49 -3.109 1.656 14.100 1.00 1.94 C ATOM 794 CD GLU A 49 -2.596 3.067 13.825 1.00 3.03 C ATOM 795 OE1 GLU A 49 -3.452 3.908 13.482 1.00 3.49 O ATOM 796 OE2 GLU A 49 -1.365 3.278 13.944 1.00 4.27 O ATOM 0 H GLU A 49 -4.032 2.163 10.654 1.00 0.27 H new ATOM 0 HA GLU A 49 -1.799 1.230 12.129 1.00 0.32 H new ATOM 0 HB2 GLU A 49 -4.623 1.585 12.552 1.00 0.40 H new ATOM 0 HB3 GLU A 49 -4.125 0.007 13.130 1.00 0.40 H new ATOM 0 HG2 GLU A 49 -3.836 1.692 14.912 1.00 1.94 H new ATOM 0 HG3 GLU A 49 -2.281 1.035 14.441 1.00 1.94 H new ATOM 803 N GLU A 50 -3.292 -1.044 10.269 1.00 0.33 N ATOM 804 CA GLU A 50 -3.025 -2.405 9.810 1.00 0.36 C ATOM 805 C GLU A 50 -1.668 -2.464 9.093 1.00 0.34 C ATOM 806 O GLU A 50 -0.871 -3.376 9.335 1.00 0.45 O ATOM 807 CB GLU A 50 -4.186 -2.949 8.971 1.00 0.51 C ATOM 808 CG GLU A 50 -4.098 -4.477 8.835 1.00 1.59 C ATOM 809 CD GLU A 50 -4.324 -5.186 10.166 1.00 2.69 C ATOM 810 OE1 GLU A 50 -5.493 -5.188 10.602 1.00 3.09 O ATOM 811 OE2 GLU A 50 -3.327 -5.683 10.734 1.00 4.22 O ATOM 0 H GLU A 50 -4.070 -0.566 9.814 1.00 0.33 H new ATOM 0 HA GLU A 50 -2.955 -3.068 10.672 1.00 0.36 H new ATOM 0 HB2 GLU A 50 -5.134 -2.676 9.435 1.00 0.51 H new ATOM 0 HB3 GLU A 50 -4.171 -2.491 7.982 1.00 0.51 H new ATOM 0 HG2 GLU A 50 -4.839 -4.819 8.112 1.00 1.59 H new ATOM 0 HG3 GLU A 50 -3.119 -4.750 8.441 1.00 1.59 H new ATOM 818 N CYS A 51 -1.367 -1.461 8.253 1.00 0.26 N ATOM 819 CA CYS A 51 -0.040 -1.377 7.646 1.00 0.25 C ATOM 820 C CYS A 51 1.032 -1.349 8.728 1.00 0.24 C ATOM 821 O CYS A 51 1.968 -2.150 8.716 1.00 0.26 O ATOM 822 CB CYS A 51 0.093 -0.161 6.720 1.00 0.23 C ATOM 823 SG CYS A 51 1.778 0.130 6.154 1.00 0.24 S ATOM 0 H CYS A 51 -2.011 -0.716 7.987 1.00 0.26 H new ATOM 0 HA CYS A 51 0.099 -2.266 7.030 1.00 0.25 H new ATOM 0 HB2 CYS A 51 -0.554 -0.301 5.854 1.00 0.23 H new ATOM 0 HB3 CYS A 51 -0.264 0.726 7.244 1.00 0.23 H new ATOM 828 N ARG A 52 0.888 -0.419 9.674 1.00 0.24 N ATOM 829 CA ARG A 52 1.844 -0.238 10.747 1.00 0.27 C ATOM 830 C ARG A 52 2.053 -1.554 11.493 1.00 0.30 C ATOM 831 O ARG A 52 3.187 -1.988 11.656 1.00 0.34 O ATOM 832 CB ARG A 52 1.353 0.893 11.657 1.00 0.43 C ATOM 833 CG ARG A 52 2.406 1.290 12.694 1.00 0.66 C ATOM 834 CD ARG A 52 1.980 2.580 13.398 1.00 1.08 C ATOM 835 NE ARG A 52 2.109 3.744 12.504 1.00 0.82 N ATOM 836 CZ ARG A 52 1.879 5.010 12.882 1.00 1.76 C ATOM 837 NH1 ARG A 52 1.314 5.252 14.070 1.00 2.32 N ATOM 838 NH2 ARG A 52 2.234 6.020 12.078 1.00 2.81 N ATOM 0 H ARG A 52 0.100 0.227 9.710 1.00 0.24 H new ATOM 0 HA ARG A 52 2.819 0.049 10.352 1.00 0.27 H new ATOM 0 HB2 ARG A 52 1.096 1.761 11.050 1.00 0.43 H new ATOM 0 HB3 ARG A 52 0.442 0.579 12.167 1.00 0.43 H new ATOM 0 HG2 ARG A 52 2.530 0.490 13.424 1.00 0.66 H new ATOM 0 HG3 ARG A 52 3.372 1.431 12.209 1.00 0.66 H new ATOM 0 HD2 ARG A 52 0.947 2.490 13.734 1.00 1.08 H new ATOM 0 HD3 ARG A 52 2.593 2.731 14.287 1.00 1.08 H new ATOM 0 HE ARG A 52 2.391 3.577 11.538 1.00 0.82 H new ATOM 0 HH11 ARG A 52 1.061 4.476 14.682 1.00 2.32 H new ATOM 0 HH12 ARG A 52 1.136 6.212 14.364 1.00 2.32 H new ATOM 0 HH21 ARG A 52 2.678 5.826 11.181 1.00 2.81 H new ATOM 0 HH22 ARG A 52 2.060 6.984 12.363 1.00 2.81 H new ATOM 852 N ARG A 53 0.957 -2.193 11.899 1.00 0.34 N ATOM 853 CA ARG A 53 0.921 -3.412 12.696 1.00 0.43 C ATOM 854 C ARG A 53 1.553 -4.563 11.914 1.00 0.42 C ATOM 855 O ARG A 53 2.184 -5.438 12.510 1.00 0.50 O ATOM 856 CB ARG A 53 -0.545 -3.669 13.104 1.00 0.62 C ATOM 857 CG ARG A 53 -0.823 -4.644 14.260 1.00 1.29 C ATOM 858 CD ARG A 53 -1.052 -6.102 13.837 1.00 3.09 C ATOM 859 NE ARG A 53 0.223 -6.807 13.662 1.00 4.35 N ATOM 860 CZ ARG A 53 0.399 -8.132 13.603 1.00 6.07 C ATOM 861 NH1 ARG A 53 -0.657 -8.949 13.669 1.00 6.80 N ATOM 862 NH2 ARG A 53 1.638 -8.615 13.480 1.00 7.56 N ATOM 0 H ARG A 53 0.023 -1.854 11.667 1.00 0.34 H new ATOM 0 HA ARG A 53 1.509 -3.317 13.609 1.00 0.43 H new ATOM 0 HB2 ARG A 53 -0.990 -2.709 13.365 1.00 0.62 H new ATOM 0 HB3 ARG A 53 -1.074 -4.037 12.225 1.00 0.62 H new ATOM 0 HG2 ARG A 53 0.017 -4.610 14.954 1.00 1.29 H new ATOM 0 HG3 ARG A 53 -1.701 -4.297 14.805 1.00 1.29 H new ATOM 0 HD2 ARG A 53 -1.653 -6.612 14.590 1.00 3.09 H new ATOM 0 HD3 ARG A 53 -1.617 -6.129 12.905 1.00 3.09 H new ATOM 0 HE ARG A 53 1.059 -6.229 13.577 1.00 4.35 H new ATOM 0 HH11 ARG A 53 -1.596 -8.562 13.764 1.00 6.80 H new ATOM 0 HH12 ARG A 53 -0.524 -9.959 13.624 1.00 6.80 H new ATOM 0 HH21 ARG A 53 2.432 -7.976 13.433 1.00 7.56 H new ATOM 0 HH22 ARG A 53 1.790 -9.622 13.434 1.00 7.56 H new ATOM 876 N THR A 54 1.380 -4.591 10.591 1.00 0.38 N ATOM 877 CA THR A 54 2.009 -5.604 9.761 1.00 0.44 C ATOM 878 C THR A 54 3.515 -5.363 9.688 1.00 0.40 C ATOM 879 O THR A 54 4.308 -6.284 9.904 1.00 0.50 O ATOM 880 CB THR A 54 1.383 -5.597 8.359 1.00 0.52 C ATOM 881 OG1 THR A 54 0.001 -5.858 8.463 1.00 0.59 O ATOM 882 CG2 THR A 54 2.009 -6.674 7.464 1.00 0.65 C ATOM 0 H THR A 54 0.808 -3.921 10.077 1.00 0.38 H new ATOM 0 HA THR A 54 1.843 -6.585 10.206 1.00 0.44 H new ATOM 0 HB THR A 54 1.563 -4.618 7.916 1.00 0.52 H new ATOM 0 HG1 THR A 54 -0.462 -5.051 8.772 1.00 0.59 H new ATOM 0 HG21 THR A 54 1.544 -6.643 6.478 1.00 0.65 H new ATOM 0 HG22 THR A 54 3.079 -6.490 7.367 1.00 0.65 H new ATOM 0 HG23 THR A 54 1.849 -7.656 7.910 1.00 0.65 H new ATOM 890 N CYS A 55 3.919 -4.157 9.277 1.00 0.35 N ATOM 891 CA CYS A 55 5.293 -3.922 8.851 1.00 0.43 C ATOM 892 C CYS A 55 6.181 -3.380 9.960 1.00 0.52 C ATOM 893 O CYS A 55 7.229 -3.973 10.224 1.00 0.52 O ATOM 894 CB CYS A 55 5.350 -3.107 7.566 1.00 0.48 C ATOM 895 SG CYS A 55 6.900 -3.389 6.673 1.00 1.47 S ATOM 0 H CYS A 55 3.315 -3.336 9.232 1.00 0.35 H new ATOM 0 HA CYS A 55 5.721 -4.896 8.614 1.00 0.43 H new ATOM 0 HB2 CYS A 55 4.507 -3.372 6.928 1.00 0.48 H new ATOM 0 HB3 CYS A 55 5.251 -2.047 7.801 1.00 0.48 H new ATOM 900 N VAL A 56 5.744 -2.313 10.625 1.00 0.63 N ATOM 901 CA VAL A 56 6.373 -1.825 11.846 1.00 0.60 C ATOM 902 C VAL A 56 5.942 -2.764 12.990 1.00 0.65 C ATOM 903 O VAL A 56 5.190 -3.713 12.763 1.00 0.71 O ATOM 904 CB VAL A 56 5.981 -0.340 12.055 1.00 0.47 C ATOM 905 CG1 VAL A 56 6.767 0.368 13.170 1.00 0.51 C ATOM 906 CG2 VAL A 56 6.188 0.456 10.755 1.00 0.58 C ATOM 0 H VAL A 56 4.939 -1.761 10.329 1.00 0.63 H new ATOM 0 HA VAL A 56 7.462 -1.841 11.802 1.00 0.60 H new ATOM 0 HB VAL A 56 4.932 -0.363 12.352 1.00 0.47 H new ATOM 0 HG11 VAL A 56 6.432 1.402 13.251 1.00 0.51 H new ATOM 0 HG12 VAL A 56 6.596 -0.144 14.117 1.00 0.51 H new ATOM 0 HG13 VAL A 56 7.831 0.349 12.934 1.00 0.51 H new ATOM 0 HG21 VAL A 56 5.909 1.497 10.917 1.00 0.58 H new ATOM 0 HG22 VAL A 56 7.236 0.403 10.459 1.00 0.58 H new ATOM 0 HG23 VAL A 56 5.567 0.032 9.966 1.00 0.58 H new ATOM 916 N GLY A 57 6.419 -2.518 14.210 1.00 0.79 N ATOM 917 CA GLY A 57 6.152 -3.395 15.338 1.00 1.23 C ATOM 918 C GLY A 57 6.954 -4.688 15.194 1.00 3.44 C ATOM 919 O GLY A 57 6.453 -5.730 15.609 1.00 4.48 O ATOM 0 H GLY A 57 6.997 -1.709 14.438 1.00 0.79 H new ATOM 0 HA2 GLY A 57 6.417 -2.895 16.269 1.00 1.23 H new ATOM 0 HA3 GLY A 57 5.087 -3.621 15.390 1.00 1.23 H new