USER MOD reduce.3.24.130724 H: found=0, std=0, add=750, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 751 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 4 LYS NZ :NH3+ -155:sc= 0.977 (180deg=0) USER MOD Set 1.2: A 67 THR OG1 : rot -92:sc= -1.95! USER MOD Single : A 7 LYS NZ :NH3+ -163:sc= -0.0191 (180deg=-0.2) USER MOD Single : A 9 THR OG1 : rot 110:sc= -1.63 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 11:sc= 0.183 USER MOD Single : A 20 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 29 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -158:sc= -1.23 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.417 USER MOD Single : A 38 ASN : amide:sc= -0.271 X(o=-0.27,f=-0.041) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 CYS SG : rot -150:sc= -1.31 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 150:sc= -0.892 (180deg=-2.12!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 126:sc= -0.88 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot -2:sc= -6.51! USER MOD Single : A 62 LYS NZ :NH3+ -164:sc= 0.234 (180deg=-0.00614) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 CYS SG : rot 32:sc= 0.00468 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 HIS : no HE2:sc= -7.64! C(o=-7.6!,f=-11!) USER MOD Single : A 86 TYR OH : rot 180:sc= 0.872 USER MOD Single : A 87 ASN : amide:sc= -3.38! C(o=-3.4!,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 5.105 -11.595 -4.890 1.00 0.62 N ATOM 21 CA GLU A 2 3.683 -11.572 -5.212 1.00 0.43 C ATOM 22 C GLU A 2 3.095 -10.178 -5.005 1.00 0.39 C ATOM 23 O GLU A 2 2.046 -10.026 -4.379 1.00 0.56 O ATOM 24 CB GLU A 2 2.930 -12.586 -4.349 1.00 0.96 C ATOM 25 CG GLU A 2 1.882 -13.377 -5.116 1.00 1.73 C ATOM 26 CD GLU A 2 0.736 -13.833 -4.234 1.00 2.34 C ATOM 27 OE1 GLU A 2 0.920 -13.883 -3.000 1.00 2.92 O ATOM 28 OE2 GLU A 2 -0.345 -14.142 -4.778 1.00 2.59 O ATOM 0 HA GLU A 2 3.571 -11.839 -6.263 1.00 0.43 H new ATOM 0 HB2 GLU A 2 3.647 -13.279 -3.909 1.00 0.96 H new ATOM 0 HB3 GLU A 2 2.446 -12.061 -3.525 1.00 0.96 H new ATOM 0 HG2 GLU A 2 1.490 -12.763 -5.927 1.00 1.73 H new ATOM 0 HG3 GLU A 2 2.352 -14.247 -5.574 1.00 1.73 H new ATOM 35 N VAL A 3 3.772 -9.167 -5.538 1.00 0.37 N ATOM 36 CA VAL A 3 3.309 -7.786 -5.412 1.00 0.36 C ATOM 37 C VAL A 3 2.481 -7.382 -6.627 1.00 0.34 C ATOM 38 O VAL A 3 3.000 -7.292 -7.740 1.00 0.49 O ATOM 39 CB VAL A 3 4.485 -6.798 -5.248 1.00 0.46 C ATOM 40 CG1 VAL A 3 4.024 -5.536 -4.536 1.00 0.47 C ATOM 41 CG2 VAL A 3 5.641 -7.445 -4.496 1.00 0.66 C ATOM 0 H VAL A 3 4.641 -9.275 -6.061 1.00 0.37 H new ATOM 0 HA VAL A 3 2.691 -7.740 -4.515 1.00 0.36 H new ATOM 0 HB VAL A 3 4.840 -6.526 -6.242 1.00 0.46 H new ATOM 0 HG11 VAL A 3 4.865 -4.851 -4.429 1.00 0.47 H new ATOM 0 HG12 VAL A 3 3.237 -5.056 -5.118 1.00 0.47 H new ATOM 0 HG13 VAL A 3 3.639 -5.795 -3.550 1.00 0.47 H new ATOM 0 HG21 VAL A 3 6.456 -6.728 -4.394 1.00 0.66 H new ATOM 0 HG22 VAL A 3 5.304 -7.754 -3.507 1.00 0.66 H new ATOM 0 HG23 VAL A 3 5.992 -8.317 -5.048 1.00 0.66 H new ATOM 51 N LYS A 4 1.189 -7.150 -6.412 1.00 0.29 N ATOM 52 CA LYS A 4 0.290 -6.787 -7.501 1.00 0.31 C ATOM 53 C LYS A 4 -0.249 -5.368 -7.337 1.00 0.30 C ATOM 54 O LYS A 4 -0.337 -4.847 -6.225 1.00 0.30 O ATOM 55 CB LYS A 4 -0.875 -7.782 -7.580 1.00 0.32 C ATOM 56 CG LYS A 4 -1.938 -7.585 -6.504 1.00 0.31 C ATOM 57 CD LYS A 4 -1.986 -8.760 -5.543 1.00 0.40 C ATOM 58 CE LYS A 4 -3.217 -8.700 -4.653 1.00 0.44 C ATOM 59 NZ LYS A 4 -3.459 -9.990 -3.949 1.00 1.09 N ATOM 0 H LYS A 4 0.743 -7.207 -5.496 1.00 0.29 H new ATOM 0 HA LYS A 4 0.862 -6.824 -8.428 1.00 0.31 H new ATOM 0 HB2 LYS A 4 -1.345 -7.697 -8.560 1.00 0.32 H new ATOM 0 HB3 LYS A 4 -0.479 -8.795 -7.503 1.00 0.32 H new ATOM 0 HG2 LYS A 4 -1.730 -6.670 -5.950 1.00 0.31 H new ATOM 0 HG3 LYS A 4 -2.913 -7.459 -6.974 1.00 0.31 H new ATOM 0 HD2 LYS A 4 -1.988 -9.693 -6.107 1.00 0.40 H new ATOM 0 HD3 LYS A 4 -1.088 -8.763 -4.925 1.00 0.40 H new ATOM 0 HE2 LYS A 4 -3.095 -7.903 -3.919 1.00 0.44 H new ATOM 0 HE3 LYS A 4 -4.089 -8.447 -5.256 1.00 0.44 H new ATOM 0 HZ1 LYS A 4 -4.468 -10.071 -3.710 1.00 1.09 H new ATOM 0 HZ2 LYS A 4 -3.185 -10.780 -4.568 1.00 1.09 H new ATOM 0 HZ3 LYS A 4 -2.893 -10.021 -3.077 1.00 1.09 H new ATOM 73 N ILE A 5 -0.633 -4.763 -8.455 1.00 0.31 N ATOM 74 CA ILE A 5 -1.203 -3.421 -8.449 1.00 0.33 C ATOM 75 C ILE A 5 -2.600 -3.440 -9.055 1.00 0.33 C ATOM 76 O ILE A 5 -2.775 -3.811 -10.216 1.00 0.42 O ATOM 77 CB ILE A 5 -0.331 -2.428 -9.234 1.00 0.45 C ATOM 78 CG1 ILE A 5 1.144 -2.623 -8.887 1.00 0.50 C ATOM 79 CG2 ILE A 5 -0.762 -0.998 -8.945 1.00 0.47 C ATOM 80 CD1 ILE A 5 1.432 -2.573 -7.403 1.00 0.80 C ATOM 0 H ILE A 5 -0.559 -5.183 -9.382 1.00 0.31 H new ATOM 0 HA ILE A 5 -1.250 -3.094 -7.410 1.00 0.33 H new ATOM 0 HB ILE A 5 -0.463 -2.619 -10.299 1.00 0.45 H new ATOM 0 HG12 ILE A 5 1.477 -3.584 -9.280 1.00 0.50 H new ATOM 0 HG13 ILE A 5 1.731 -1.853 -9.388 1.00 0.50 H new ATOM 0 HG21 ILE A 5 -0.134 -0.308 -9.509 1.00 0.47 H new ATOM 0 HG22 ILE A 5 -1.803 -0.865 -9.240 1.00 0.47 H new ATOM 0 HG23 ILE A 5 -0.658 -0.795 -7.879 1.00 0.47 H new ATOM 0 HD11 ILE A 5 2.499 -2.719 -7.234 1.00 0.80 H new ATOM 0 HD12 ILE A 5 1.131 -1.603 -7.007 1.00 0.80 H new ATOM 0 HD13 ILE A 5 0.873 -3.361 -6.897 1.00 0.80 H new ATOM 92 N GLU A 6 -3.595 -3.072 -8.259 1.00 0.29 N ATOM 93 CA GLU A 6 -4.976 -3.088 -8.728 1.00 0.34 C ATOM 94 C GLU A 6 -5.831 -2.053 -8.007 1.00 0.31 C ATOM 95 O GLU A 6 -5.551 -1.683 -6.867 1.00 0.32 O ATOM 96 CB GLU A 6 -5.581 -4.480 -8.535 1.00 0.41 C ATOM 97 CG GLU A 6 -5.102 -5.498 -9.560 1.00 0.79 C ATOM 98 CD GLU A 6 -5.525 -5.146 -10.973 1.00 1.35 C ATOM 99 OE1 GLU A 6 -4.914 -4.231 -11.564 1.00 1.86 O ATOM 100 OE2 GLU A 6 -6.466 -5.785 -11.487 1.00 2.00 O ATOM 0 H GLU A 6 -3.475 -2.762 -7.295 1.00 0.29 H new ATOM 0 HA GLU A 6 -4.965 -2.835 -9.788 1.00 0.34 H new ATOM 0 HB2 GLU A 6 -5.335 -4.839 -7.536 1.00 0.41 H new ATOM 0 HB3 GLU A 6 -6.667 -4.406 -8.588 1.00 0.41 H new ATOM 0 HG2 GLU A 6 -4.015 -5.568 -9.517 1.00 0.79 H new ATOM 0 HG3 GLU A 6 -5.495 -6.481 -9.301 1.00 0.79 H new ATOM 107 N LYS A 7 -6.869 -1.581 -8.689 1.00 0.36 N ATOM 108 CA LYS A 7 -7.793 -0.612 -8.112 1.00 0.36 C ATOM 109 C LYS A 7 -9.151 -1.265 -7.862 1.00 0.37 C ATOM 110 O LYS A 7 -9.954 -1.407 -8.784 1.00 0.43 O ATOM 111 CB LYS A 7 -7.955 0.590 -9.044 1.00 0.42 C ATOM 112 CG LYS A 7 -6.705 1.450 -9.151 1.00 0.51 C ATOM 113 CD LYS A 7 -6.048 1.308 -10.514 1.00 0.76 C ATOM 114 CE LYS A 7 -5.160 2.499 -10.832 1.00 1.18 C ATOM 115 NZ LYS A 7 -5.957 3.725 -11.113 1.00 1.91 N ATOM 0 H LYS A 7 -7.092 -1.855 -9.646 1.00 0.36 H new ATOM 0 HA LYS A 7 -7.385 -0.266 -7.162 1.00 0.36 H new ATOM 0 HB2 LYS A 7 -8.228 0.235 -10.038 1.00 0.42 H new ATOM 0 HB3 LYS A 7 -8.781 1.206 -8.688 1.00 0.42 H new ATOM 0 HG2 LYS A 7 -6.964 2.494 -8.978 1.00 0.51 H new ATOM 0 HG3 LYS A 7 -5.997 1.164 -8.373 1.00 0.51 H new ATOM 0 HD2 LYS A 7 -5.455 0.394 -10.539 1.00 0.76 H new ATOM 0 HD3 LYS A 7 -6.816 1.211 -11.281 1.00 0.76 H new ATOM 0 HE2 LYS A 7 -4.489 2.686 -9.993 1.00 1.18 H new ATOM 0 HE3 LYS A 7 -4.535 2.266 -11.694 1.00 1.18 H new ATOM 0 HZ1 LYS A 7 -5.359 4.424 -11.597 1.00 1.91 H new ATOM 0 HZ2 LYS A 7 -6.766 3.482 -11.720 1.00 1.91 H new ATOM 0 HZ3 LYS A 7 -6.304 4.126 -10.218 1.00 1.91 H new ATOM 129 N PRO A 8 -9.434 -1.672 -6.611 1.00 0.35 N ATOM 130 CA PRO A 8 -10.683 -2.358 -6.270 1.00 0.39 C ATOM 131 C PRO A 8 -11.920 -1.584 -6.714 1.00 0.51 C ATOM 132 O PRO A 8 -12.094 -0.415 -6.372 1.00 0.72 O ATOM 133 CB PRO A 8 -10.645 -2.474 -4.738 1.00 0.44 C ATOM 134 CG PRO A 8 -9.479 -1.650 -4.290 1.00 0.60 C ATOM 135 CD PRO A 8 -8.535 -1.582 -5.454 1.00 0.33 C ATOM 0 HA PRO A 8 -10.754 -3.321 -6.776 1.00 0.39 H new ATOM 0 HB2 PRO A 8 -11.573 -2.110 -4.296 1.00 0.44 H new ATOM 0 HB3 PRO A 8 -10.531 -3.513 -4.428 1.00 0.44 H new ATOM 0 HG2 PRO A 8 -9.801 -0.652 -3.992 1.00 0.60 H new ATOM 0 HG3 PRO A 8 -8.995 -2.101 -3.424 1.00 0.60 H new ATOM 0 HD2 PRO A 8 -7.964 -0.654 -5.457 1.00 0.33 H new ATOM 0 HD3 PRO A 8 -7.814 -2.399 -5.438 1.00 0.33 H new ATOM 143 N THR A 9 -12.782 -2.258 -7.472 1.00 0.48 N ATOM 144 CA THR A 9 -14.021 -1.654 -7.955 1.00 0.63 C ATOM 145 C THR A 9 -15.156 -1.893 -6.963 1.00 0.87 C ATOM 146 O THR A 9 -15.125 -2.851 -6.191 1.00 1.46 O ATOM 147 CB THR A 9 -14.401 -2.221 -9.329 1.00 0.64 C ATOM 148 OG1 THR A 9 -15.779 -2.020 -9.591 1.00 1.47 O ATOM 149 CG2 THR A 9 -14.124 -3.702 -9.476 1.00 1.31 C ATOM 0 H THR A 9 -12.644 -3.225 -7.765 1.00 0.48 H new ATOM 0 HA THR A 9 -13.858 -0.581 -8.052 1.00 0.63 H new ATOM 0 HB THR A 9 -13.774 -1.681 -10.039 1.00 0.64 H new ATOM 0 HG1 THR A 9 -15.883 -1.348 -10.297 1.00 1.47 H new ATOM 0 HG21 THR A 9 -14.418 -4.030 -10.473 1.00 1.31 H new ATOM 0 HG22 THR A 9 -13.060 -3.889 -9.332 1.00 1.31 H new ATOM 0 HG23 THR A 9 -14.694 -4.255 -8.729 1.00 1.31 H new ATOM 157 N PRO A 10 -16.178 -1.021 -6.969 1.00 0.75 N ATOM 158 CA PRO A 10 -17.332 -1.135 -6.080 1.00 1.04 C ATOM 159 C PRO A 10 -17.776 -2.583 -5.886 1.00 0.88 C ATOM 160 O PRO A 10 -18.279 -2.950 -4.823 1.00 1.00 O ATOM 161 CB PRO A 10 -18.425 -0.322 -6.796 1.00 1.48 C ATOM 162 CG PRO A 10 -17.797 0.207 -8.053 1.00 1.30 C ATOM 163 CD PRO A 10 -16.311 0.142 -7.846 1.00 0.69 C ATOM 0 HA PRO A 10 -17.108 -0.773 -5.077 1.00 1.04 H new ATOM 0 HB2 PRO A 10 -19.288 -0.947 -7.025 1.00 1.48 H new ATOM 0 HB3 PRO A 10 -18.780 0.493 -6.165 1.00 1.48 H new ATOM 0 HG2 PRO A 10 -18.095 -0.388 -8.916 1.00 1.30 H new ATOM 0 HG3 PRO A 10 -18.118 1.231 -8.246 1.00 1.30 H new ATOM 0 HD2 PRO A 10 -15.773 0.009 -8.785 1.00 0.69 H new ATOM 0 HD3 PRO A 10 -15.923 1.049 -7.383 1.00 0.69 H new ATOM 171 N GLU A 11 -17.580 -3.403 -6.913 1.00 0.71 N ATOM 172 CA GLU A 11 -17.954 -4.810 -6.847 1.00 0.78 C ATOM 173 C GLU A 11 -17.046 -5.566 -5.882 1.00 0.67 C ATOM 174 O GLU A 11 -17.522 -6.309 -5.023 1.00 0.75 O ATOM 175 CB GLU A 11 -17.891 -5.446 -8.239 1.00 0.84 C ATOM 176 CG GLU A 11 -19.255 -5.629 -8.884 1.00 1.27 C ATOM 177 CD GLU A 11 -19.281 -6.761 -9.891 1.00 2.11 C ATOM 178 OE1 GLU A 11 -18.203 -7.114 -10.416 1.00 2.59 O ATOM 179 OE2 GLU A 11 -20.377 -7.297 -10.156 1.00 2.71 O ATOM 0 H GLU A 11 -17.165 -3.117 -7.800 1.00 0.71 H new ATOM 0 HA GLU A 11 -18.978 -4.873 -6.478 1.00 0.78 H new ATOM 0 HB2 GLU A 11 -17.272 -4.824 -8.886 1.00 0.84 H new ATOM 0 HB3 GLU A 11 -17.400 -6.416 -8.165 1.00 0.84 H new ATOM 0 HG2 GLU A 11 -19.996 -5.822 -8.108 1.00 1.27 H new ATOM 0 HG3 GLU A 11 -19.545 -4.702 -9.379 1.00 1.27 H new ATOM 186 N LYS A 12 -15.740 -5.367 -6.021 1.00 0.56 N ATOM 187 CA LYS A 12 -14.776 -6.011 -5.140 1.00 0.53 C ATOM 188 C LYS A 12 -14.766 -5.329 -3.778 1.00 0.48 C ATOM 189 O LYS A 12 -14.500 -5.962 -2.756 1.00 0.50 O ATOM 190 CB LYS A 12 -13.377 -5.972 -5.757 1.00 0.53 C ATOM 191 CG LYS A 12 -13.201 -6.920 -6.933 1.00 0.86 C ATOM 192 CD LYS A 12 -11.898 -7.697 -6.831 1.00 0.66 C ATOM 193 CE LYS A 12 -10.756 -6.959 -7.511 1.00 0.83 C ATOM 194 NZ LYS A 12 -9.635 -7.873 -7.867 1.00 1.47 N ATOM 0 H LYS A 12 -15.326 -4.766 -6.734 1.00 0.56 H new ATOM 0 HA LYS A 12 -15.071 -7.052 -5.010 1.00 0.53 H new ATOM 0 HB2 LYS A 12 -13.163 -4.955 -6.086 1.00 0.53 H new ATOM 0 HB3 LYS A 12 -12.644 -6.220 -4.989 1.00 0.53 H new ATOM 0 HG2 LYS A 12 -14.039 -7.616 -6.969 1.00 0.86 H new ATOM 0 HG3 LYS A 12 -13.216 -6.353 -7.864 1.00 0.86 H new ATOM 0 HD2 LYS A 12 -11.653 -7.862 -5.782 1.00 0.66 H new ATOM 0 HD3 LYS A 12 -12.022 -8.679 -7.288 1.00 0.66 H new ATOM 0 HE2 LYS A 12 -11.126 -6.470 -8.412 1.00 0.83 H new ATOM 0 HE3 LYS A 12 -10.388 -6.174 -6.851 1.00 0.83 H new ATOM 0 HZ1 LYS A 12 -8.877 -7.330 -8.328 1.00 1.47 H new ATOM 0 HZ2 LYS A 12 -9.264 -8.320 -7.004 1.00 1.47 H new ATOM 0 HZ3 LYS A 12 -9.979 -8.608 -8.517 1.00 1.47 H new ATOM 208 N LEU A 13 -15.073 -4.037 -3.774 1.00 0.48 N ATOM 209 CA LEU A 13 -15.100 -3.255 -2.544 1.00 0.48 C ATOM 210 C LEU A 13 -16.115 -3.815 -1.553 1.00 0.51 C ATOM 211 O LEU A 13 -15.944 -3.687 -0.343 1.00 0.50 O ATOM 212 CB LEU A 13 -15.429 -1.794 -2.854 1.00 0.60 C ATOM 213 CG LEU A 13 -14.343 -1.037 -3.618 1.00 0.61 C ATOM 214 CD1 LEU A 13 -14.898 0.261 -4.183 1.00 0.93 C ATOM 215 CD2 LEU A 13 -13.151 -0.760 -2.714 1.00 0.71 C ATOM 0 H LEU A 13 -15.308 -3.507 -4.613 1.00 0.48 H new ATOM 0 HA LEU A 13 -14.111 -3.314 -2.089 1.00 0.48 H new ATOM 0 HB2 LEU A 13 -16.351 -1.760 -3.434 1.00 0.60 H new ATOM 0 HB3 LEU A 13 -15.623 -1.274 -1.916 1.00 0.60 H new ATOM 0 HG LEU A 13 -14.007 -1.658 -4.448 1.00 0.61 H new ATOM 0 HD11 LEU A 13 -14.112 0.788 -4.724 1.00 0.93 H new ATOM 0 HD12 LEU A 13 -15.721 0.040 -4.863 1.00 0.93 H new ATOM 0 HD13 LEU A 13 -15.260 0.887 -3.368 1.00 0.93 H new ATOM 0 HD21 LEU A 13 -12.387 -0.220 -3.274 1.00 0.71 H new ATOM 0 HD22 LEU A 13 -13.471 -0.157 -1.864 1.00 0.71 H new ATOM 0 HD23 LEU A 13 -12.739 -1.703 -2.355 1.00 0.71 H new ATOM 227 N LYS A 14 -17.184 -4.415 -2.069 1.00 0.61 N ATOM 228 CA LYS A 14 -18.217 -4.980 -1.210 1.00 0.72 C ATOM 229 C LYS A 14 -17.625 -6.038 -0.285 1.00 0.73 C ATOM 230 O LYS A 14 -17.808 -5.988 0.931 1.00 0.79 O ATOM 231 CB LYS A 14 -19.335 -5.592 -2.055 1.00 0.82 C ATOM 232 CG LYS A 14 -20.633 -4.803 -2.011 1.00 0.86 C ATOM 233 CD LYS A 14 -21.842 -5.720 -1.943 1.00 1.29 C ATOM 234 CE LYS A 14 -23.123 -4.937 -1.708 1.00 1.57 C ATOM 235 NZ LYS A 14 -24.078 -5.681 -0.843 1.00 2.01 N ATOM 0 H LYS A 14 -17.356 -4.521 -3.069 1.00 0.61 H new ATOM 0 HA LYS A 14 -18.633 -4.177 -0.601 1.00 0.72 H new ATOM 0 HB2 LYS A 14 -18.999 -5.665 -3.089 1.00 0.82 H new ATOM 0 HB3 LYS A 14 -19.525 -6.608 -1.709 1.00 0.82 H new ATOM 0 HG2 LYS A 14 -20.628 -4.141 -1.145 1.00 0.86 H new ATOM 0 HG3 LYS A 14 -20.705 -4.170 -2.895 1.00 0.86 H new ATOM 0 HD2 LYS A 14 -21.925 -6.284 -2.872 1.00 1.29 H new ATOM 0 HD3 LYS A 14 -21.705 -6.445 -1.141 1.00 1.29 H new ATOM 0 HE2 LYS A 14 -22.883 -3.980 -1.245 1.00 1.57 H new ATOM 0 HE3 LYS A 14 -23.595 -4.718 -2.666 1.00 1.57 H new ATOM 0 HZ1 LYS A 14 -24.938 -5.113 -0.707 1.00 2.01 H new ATOM 0 HZ2 LYS A 14 -24.327 -6.583 -1.297 1.00 2.01 H new ATOM 0 HZ3 LYS A 14 -23.637 -5.868 0.080 1.00 2.01 H new ATOM 249 N GLU A 15 -16.884 -6.973 -0.870 1.00 0.72 N ATOM 250 CA GLU A 15 -16.220 -8.017 -0.097 1.00 0.79 C ATOM 251 C GLU A 15 -14.926 -7.484 0.513 1.00 0.73 C ATOM 252 O GLU A 15 -14.470 -7.957 1.555 1.00 0.77 O ATOM 253 CB GLU A 15 -15.925 -9.227 -0.986 1.00 0.85 C ATOM 254 CG GLU A 15 -15.163 -10.335 -0.277 1.00 1.40 C ATOM 255 CD GLU A 15 -15.991 -11.594 -0.106 1.00 1.73 C ATOM 256 OE1 GLU A 15 -17.069 -11.515 0.520 1.00 1.86 O ATOM 257 OE2 GLU A 15 -15.562 -12.658 -0.598 1.00 2.35 O ATOM 0 H GLU A 15 -16.728 -7.030 -1.876 1.00 0.72 H new ATOM 0 HA GLU A 15 -16.884 -8.328 0.710 1.00 0.79 H new ATOM 0 HB2 GLU A 15 -16.866 -9.628 -1.362 1.00 0.85 H new ATOM 0 HB3 GLU A 15 -15.350 -8.899 -1.852 1.00 0.85 H new ATOM 0 HG2 GLU A 15 -14.262 -10.571 -0.843 1.00 1.40 H new ATOM 0 HG3 GLU A 15 -14.841 -9.981 0.702 1.00 1.40 H new ATOM 264 N LEU A 16 -14.345 -6.491 -0.153 1.00 0.68 N ATOM 265 CA LEU A 16 -13.107 -5.863 0.291 1.00 0.64 C ATOM 266 C LEU A 16 -13.386 -4.627 1.141 1.00 0.55 C ATOM 267 O LEU A 16 -12.520 -3.761 1.272 1.00 0.51 O ATOM 268 CB LEU A 16 -12.242 -5.482 -0.910 1.00 0.68 C ATOM 269 CG LEU A 16 -11.509 -6.650 -1.569 1.00 0.99 C ATOM 270 CD1 LEU A 16 -10.784 -6.185 -2.823 1.00 1.21 C ATOM 271 CD2 LEU A 16 -10.535 -7.286 -0.588 1.00 1.54 C ATOM 0 H LEU A 16 -14.720 -6.099 -1.017 1.00 0.68 H new ATOM 0 HA LEU A 16 -12.570 -6.586 0.905 1.00 0.64 H new ATOM 0 HB2 LEU A 16 -12.874 -5.000 -1.656 1.00 0.68 H new ATOM 0 HB3 LEU A 16 -11.506 -4.744 -0.590 1.00 0.68 H new ATOM 0 HG LEU A 16 -12.243 -7.402 -1.859 1.00 0.99 H new ATOM 0 HD11 LEU A 16 -10.268 -7.030 -3.279 1.00 1.21 H new ATOM 0 HD12 LEU A 16 -11.506 -5.776 -3.530 1.00 1.21 H new ATOM 0 HD13 LEU A 16 -10.058 -5.415 -2.560 1.00 1.21 H new ATOM 0 HD21 LEU A 16 -10.021 -8.116 -1.072 1.00 1.54 H new ATOM 0 HD22 LEU A 16 -9.804 -6.543 -0.268 1.00 1.54 H new ATOM 0 HD23 LEU A 16 -11.082 -7.655 0.280 1.00 1.54 H new ATOM 283 N SER A 17 -14.628 -4.512 1.639 1.00 0.55 N ATOM 284 CA SER A 17 -15.082 -3.346 2.415 1.00 0.51 C ATOM 285 C SER A 17 -13.942 -2.645 3.148 1.00 0.44 C ATOM 286 O SER A 17 -13.577 -3.015 4.264 1.00 0.47 O ATOM 287 CB SER A 17 -16.144 -3.775 3.429 1.00 0.57 C ATOM 288 OG SER A 17 -17.198 -4.482 2.798 1.00 0.72 O ATOM 0 H SER A 17 -15.346 -5.225 1.515 1.00 0.55 H new ATOM 0 HA SER A 17 -15.500 -2.636 1.701 1.00 0.51 H new ATOM 0 HB2 SER A 17 -15.688 -4.403 4.194 1.00 0.57 H new ATOM 0 HB3 SER A 17 -16.544 -2.896 3.935 1.00 0.57 H new ATOM 0 HG SER A 17 -16.943 -4.696 1.876 1.00 0.72 H new ATOM 294 N VAL A 18 -13.400 -1.618 2.502 1.00 0.41 N ATOM 295 CA VAL A 18 -12.301 -0.844 3.063 1.00 0.39 C ATOM 296 C VAL A 18 -12.816 0.357 3.850 1.00 0.41 C ATOM 297 O VAL A 18 -12.190 1.416 3.867 1.00 0.63 O ATOM 298 CB VAL A 18 -11.344 -0.348 1.965 1.00 0.45 C ATOM 299 CG1 VAL A 18 -10.008 0.043 2.571 1.00 1.10 C ATOM 300 CG2 VAL A 18 -11.163 -1.405 0.886 1.00 0.52 C ATOM 0 H VAL A 18 -13.708 -1.301 1.582 1.00 0.41 H new ATOM 0 HA VAL A 18 -11.759 -1.510 3.734 1.00 0.39 H new ATOM 0 HB VAL A 18 -11.782 0.534 1.497 1.00 0.45 H new ATOM 0 HG11 VAL A 18 -9.340 0.392 1.784 1.00 1.10 H new ATOM 0 HG12 VAL A 18 -10.158 0.840 3.300 1.00 1.10 H new ATOM 0 HG13 VAL A 18 -9.566 -0.822 3.065 1.00 1.10 H new ATOM 0 HG21 VAL A 18 -10.482 -1.031 0.121 1.00 0.52 H new ATOM 0 HG22 VAL A 18 -10.749 -2.310 1.329 1.00 0.52 H new ATOM 0 HG23 VAL A 18 -12.128 -1.632 0.433 1.00 0.52 H new ATOM 310 N GLU A 19 -13.964 0.187 4.490 1.00 0.44 N ATOM 311 CA GLU A 19 -14.562 1.241 5.298 1.00 0.47 C ATOM 312 C GLU A 19 -14.541 0.867 6.778 1.00 0.44 C ATOM 313 O GLU A 19 -14.715 1.720 7.648 1.00 0.53 O ATOM 314 CB GLU A 19 -16.000 1.496 4.847 1.00 0.51 C ATOM 315 CG GLU A 19 -16.830 0.228 4.728 1.00 0.50 C ATOM 316 CD GLU A 19 -18.110 0.292 5.536 1.00 0.81 C ATOM 317 OE1 GLU A 19 -19.073 0.939 5.073 1.00 1.36 O ATOM 318 OE2 GLU A 19 -18.150 -0.303 6.633 1.00 1.39 O ATOM 0 H GLU A 19 -14.504 -0.678 4.465 1.00 0.44 H new ATOM 0 HA GLU A 19 -13.976 2.150 5.162 1.00 0.47 H new ATOM 0 HB2 GLU A 19 -16.481 2.171 5.555 1.00 0.51 H new ATOM 0 HB3 GLU A 19 -15.986 2.004 3.883 1.00 0.51 H new ATOM 0 HG2 GLU A 19 -17.074 0.055 3.680 1.00 0.50 H new ATOM 0 HG3 GLU A 19 -16.236 -0.623 5.061 1.00 0.50 H new ATOM 325 N LYS A 20 -14.338 -0.420 7.059 1.00 0.38 N ATOM 326 CA LYS A 20 -14.287 -0.911 8.430 1.00 0.38 C ATOM 327 C LYS A 20 -12.848 -0.934 8.951 1.00 0.34 C ATOM 328 O LYS A 20 -12.617 -1.155 10.140 1.00 0.39 O ATOM 329 CB LYS A 20 -14.900 -2.322 8.540 1.00 0.42 C ATOM 330 CG LYS A 20 -15.492 -2.870 7.246 1.00 0.51 C ATOM 331 CD LYS A 20 -16.565 -3.912 7.515 1.00 0.54 C ATOM 332 CE LYS A 20 -16.009 -5.322 7.412 1.00 1.69 C ATOM 333 NZ LYS A 20 -16.316 -6.132 8.623 1.00 2.00 N ATOM 0 H LYS A 20 -14.206 -1.141 6.350 1.00 0.38 H new ATOM 0 HA LYS A 20 -14.874 -0.226 9.042 1.00 0.38 H new ATOM 0 HB2 LYS A 20 -14.130 -3.010 8.890 1.00 0.42 H new ATOM 0 HB3 LYS A 20 -15.681 -2.304 9.300 1.00 0.42 H new ATOM 0 HG2 LYS A 20 -15.917 -2.051 6.665 1.00 0.51 H new ATOM 0 HG3 LYS A 20 -14.700 -3.311 6.642 1.00 0.51 H new ATOM 0 HD2 LYS A 20 -16.984 -3.756 8.509 1.00 0.54 H new ATOM 0 HD3 LYS A 20 -17.381 -3.788 6.803 1.00 0.54 H new ATOM 0 HE2 LYS A 20 -16.426 -5.813 6.532 1.00 1.69 H new ATOM 0 HE3 LYS A 20 -14.929 -5.277 7.270 1.00 1.69 H new ATOM 0 HZ1 LYS A 20 -15.919 -7.087 8.512 1.00 2.00 H new ATOM 0 HZ2 LYS A 20 -15.897 -5.678 9.460 1.00 2.00 H new ATOM 0 HZ3 LYS A 20 -17.347 -6.198 8.745 1.00 2.00 H new ATOM 347 N TRP A 21 -11.880 -0.706 8.060 1.00 0.31 N ATOM 348 CA TRP A 21 -10.476 -0.715 8.445 1.00 0.32 C ATOM 349 C TRP A 21 -10.026 0.683 8.868 1.00 0.31 C ATOM 350 O TRP A 21 -10.783 1.647 8.752 1.00 0.39 O ATOM 351 CB TRP A 21 -9.597 -1.203 7.286 1.00 0.35 C ATOM 352 CG TRP A 21 -10.220 -2.253 6.408 1.00 0.33 C ATOM 353 CD1 TRP A 21 -11.338 -3.001 6.656 1.00 0.34 C ATOM 354 CD2 TRP A 21 -9.728 -2.684 5.133 1.00 0.35 C ATOM 355 NE1 TRP A 21 -11.577 -3.855 5.606 1.00 0.36 N ATOM 356 CE2 TRP A 21 -10.600 -3.682 4.660 1.00 0.37 C ATOM 357 CE3 TRP A 21 -8.633 -2.317 4.343 1.00 0.39 C ATOM 358 CZ2 TRP A 21 -10.415 -4.313 3.433 1.00 0.43 C ATOM 359 CZ3 TRP A 21 -8.447 -2.947 3.127 1.00 0.44 C ATOM 360 CH2 TRP A 21 -9.333 -3.937 2.682 1.00 0.46 C ATOM 0 H TRP A 21 -12.047 -0.514 7.072 1.00 0.31 H new ATOM 0 HA TRP A 21 -10.366 -1.398 9.287 1.00 0.32 H new ATOM 0 HB2 TRP A 21 -9.331 -0.346 6.667 1.00 0.35 H new ATOM 0 HB3 TRP A 21 -8.669 -1.600 7.697 1.00 0.35 H new ATOM 0 HD1 TRP A 21 -11.944 -2.931 7.547 1.00 0.34 H new ATOM 0 HE1 TRP A 21 -12.355 -4.511 5.541 1.00 0.36 H new ATOM 0 HE3 TRP A 21 -7.945 -1.555 4.678 1.00 0.39 H new ATOM 0 HZ2 TRP A 21 -11.100 -5.072 3.086 1.00 0.43 H new ATOM 0 HZ3 TRP A 21 -7.605 -2.672 2.510 1.00 0.44 H new ATOM 0 HH2 TRP A 21 -9.159 -4.413 1.728 1.00 0.46 H new ATOM 371 N PRO A 22 -8.778 0.817 9.351 1.00 0.34 N ATOM 372 CA PRO A 22 -8.229 2.098 9.769 1.00 0.39 C ATOM 373 C PRO A 22 -7.619 2.876 8.608 1.00 0.34 C ATOM 374 O PRO A 22 -7.145 2.289 7.635 1.00 0.48 O ATOM 375 CB PRO A 22 -7.145 1.709 10.774 1.00 0.51 C ATOM 376 CG PRO A 22 -6.755 0.300 10.442 1.00 0.42 C ATOM 377 CD PRO A 22 -7.803 -0.271 9.515 1.00 0.45 C ATOM 0 HA PRO A 22 -8.997 2.754 10.179 1.00 0.39 H new ATOM 0 HB2 PRO A 22 -6.288 2.378 10.701 1.00 0.51 H new ATOM 0 HB3 PRO A 22 -7.518 1.780 11.796 1.00 0.51 H new ATOM 0 HG2 PRO A 22 -5.774 0.278 9.967 1.00 0.42 H new ATOM 0 HG3 PRO A 22 -6.683 -0.299 11.350 1.00 0.42 H new ATOM 0 HD2 PRO A 22 -7.370 -0.564 8.559 1.00 0.45 H new ATOM 0 HD3 PRO A 22 -8.268 -1.160 9.941 1.00 0.45 H new ATOM 385 N ILE A 23 -7.630 4.199 8.720 1.00 0.38 N ATOM 386 CA ILE A 23 -7.063 5.060 7.689 1.00 0.36 C ATOM 387 C ILE A 23 -5.766 5.699 8.175 1.00 0.31 C ATOM 388 O ILE A 23 -5.601 5.955 9.368 1.00 0.32 O ATOM 389 CB ILE A 23 -8.054 6.162 7.260 1.00 0.47 C ATOM 390 CG1 ILE A 23 -7.560 6.852 5.986 1.00 1.15 C ATOM 391 CG2 ILE A 23 -8.250 7.178 8.375 1.00 0.97 C ATOM 392 CD1 ILE A 23 -8.675 7.262 5.050 1.00 1.60 C ATOM 0 H ILE A 23 -8.026 4.700 9.516 1.00 0.38 H new ATOM 0 HA ILE A 23 -6.854 4.432 6.823 1.00 0.36 H new ATOM 0 HB ILE A 23 -9.018 5.696 7.054 1.00 0.47 H new ATOM 0 HG12 ILE A 23 -6.984 7.736 6.261 1.00 1.15 H new ATOM 0 HG13 ILE A 23 -6.882 6.181 5.459 1.00 1.15 H new ATOM 0 HG21 ILE A 23 -8.953 7.945 8.049 1.00 0.97 H new ATOM 0 HG22 ILE A 23 -8.644 6.677 9.259 1.00 0.97 H new ATOM 0 HG23 ILE A 23 -7.294 7.642 8.617 1.00 0.97 H new ATOM 0 HD11 ILE A 23 -8.252 7.745 4.169 1.00 1.60 H new ATOM 0 HD12 ILE A 23 -9.237 6.379 4.745 1.00 1.60 H new ATOM 0 HD13 ILE A 23 -9.341 7.958 5.560 1.00 1.60 H new ATOM 404 N TRP A 24 -4.844 5.943 7.252 1.00 0.31 N ATOM 405 CA TRP A 24 -3.558 6.531 7.605 1.00 0.31 C ATOM 406 C TRP A 24 -3.314 7.827 6.844 1.00 0.31 C ATOM 407 O TRP A 24 -3.880 8.052 5.776 1.00 0.44 O ATOM 408 CB TRP A 24 -2.432 5.540 7.312 1.00 0.38 C ATOM 409 CG TRP A 24 -1.110 5.951 7.883 1.00 0.38 C ATOM 410 CD1 TRP A 24 -0.853 6.321 9.171 1.00 0.47 C ATOM 411 CD2 TRP A 24 0.138 6.030 7.185 1.00 0.44 C ATOM 412 NE1 TRP A 24 0.479 6.627 9.317 1.00 0.55 N ATOM 413 CE2 TRP A 24 1.109 6.457 8.112 1.00 0.51 C ATOM 414 CE3 TRP A 24 0.530 5.783 5.866 1.00 0.55 C ATOM 415 CZ2 TRP A 24 2.444 6.640 7.762 1.00 0.61 C ATOM 416 CZ3 TRP A 24 1.856 5.965 5.520 1.00 0.66 C ATOM 417 CH2 TRP A 24 2.799 6.390 6.464 1.00 0.66 C ATOM 0 H TRP A 24 -4.962 5.744 6.259 1.00 0.31 H new ATOM 0 HA TRP A 24 -3.575 6.760 8.671 1.00 0.31 H new ATOM 0 HB2 TRP A 24 -2.704 4.564 7.713 1.00 0.38 H new ATOM 0 HB3 TRP A 24 -2.332 5.424 6.233 1.00 0.38 H new ATOM 0 HD1 TRP A 24 -1.589 6.367 9.960 1.00 0.47 H new ATOM 0 HE1 TRP A 24 0.926 6.931 10.182 1.00 0.55 H new ATOM 0 HE3 TRP A 24 -0.190 5.456 5.131 1.00 0.55 H new ATOM 0 HZ2 TRP A 24 3.173 6.967 8.488 1.00 0.61 H new ATOM 0 HZ3 TRP A 24 2.170 5.776 4.504 1.00 0.66 H new ATOM 0 HH2 TRP A 24 3.827 6.523 6.162 1.00 0.66 H new ATOM 428 N GLU A 25 -2.461 8.675 7.409 1.00 0.34 N ATOM 429 CA GLU A 25 -2.114 9.944 6.785 1.00 0.36 C ATOM 430 C GLU A 25 -0.601 10.065 6.646 1.00 0.37 C ATOM 431 O GLU A 25 0.135 9.875 7.614 1.00 0.42 O ATOM 432 CB GLU A 25 -2.657 11.108 7.618 1.00 0.39 C ATOM 433 CG GLU A 25 -4.166 11.077 7.799 1.00 0.98 C ATOM 434 CD GLU A 25 -4.786 12.459 7.770 1.00 1.52 C ATOM 435 OE1 GLU A 25 -4.443 13.245 6.863 1.00 1.91 O ATOM 436 OE2 GLU A 25 -5.618 12.755 8.654 1.00 2.05 O ATOM 0 H GLU A 25 -1.997 8.504 8.301 1.00 0.34 H new ATOM 0 HA GLU A 25 -2.564 9.980 5.793 1.00 0.36 H new ATOM 0 HB2 GLU A 25 -2.182 11.094 8.599 1.00 0.39 H new ATOM 0 HB3 GLU A 25 -2.376 12.047 7.141 1.00 0.39 H new ATOM 0 HG2 GLU A 25 -4.610 10.467 7.012 1.00 0.98 H new ATOM 0 HG3 GLU A 25 -4.404 10.596 8.748 1.00 0.98 H new ATOM 443 N LYS A 26 -0.138 10.380 5.442 1.00 0.39 N ATOM 444 CA LYS A 26 1.292 10.502 5.191 1.00 0.44 C ATOM 445 C LYS A 26 1.595 11.621 4.202 1.00 0.40 C ATOM 446 O LYS A 26 1.032 11.672 3.108 1.00 0.44 O ATOM 447 CB LYS A 26 1.854 9.179 4.668 1.00 0.51 C ATOM 448 CG LYS A 26 3.370 9.096 4.728 1.00 0.58 C ATOM 449 CD LYS A 26 3.884 9.285 6.147 1.00 1.19 C ATOM 450 CE LYS A 26 4.661 10.584 6.290 1.00 1.62 C ATOM 451 NZ LYS A 26 4.284 11.322 7.526 1.00 2.39 N ATOM 0 H LYS A 26 -0.728 10.555 4.629 1.00 0.39 H new ATOM 0 HA LYS A 26 1.772 10.750 6.138 1.00 0.44 H new ATOM 0 HB2 LYS A 26 1.430 8.359 5.248 1.00 0.51 H new ATOM 0 HB3 LYS A 26 1.531 9.039 3.636 1.00 0.51 H new ATOM 0 HG2 LYS A 26 3.698 8.129 4.347 1.00 0.58 H new ATOM 0 HG3 LYS A 26 3.803 9.857 4.079 1.00 0.58 H new ATOM 0 HD2 LYS A 26 3.045 9.284 6.842 1.00 1.19 H new ATOM 0 HD3 LYS A 26 4.524 8.445 6.418 1.00 1.19 H new ATOM 0 HE2 LYS A 26 5.729 10.368 6.307 1.00 1.62 H new ATOM 0 HE3 LYS A 26 4.477 11.215 5.420 1.00 1.62 H new ATOM 0 HZ1 LYS A 26 4.836 12.202 7.587 1.00 2.39 H new ATOM 0 HZ2 LYS A 26 3.270 11.550 7.498 1.00 2.39 H new ATOM 0 HZ3 LYS A 26 4.483 10.730 8.358 1.00 2.39 H new ATOM 465 N GLU A 27 2.501 12.506 4.597 1.00 0.49 N ATOM 466 CA GLU A 27 2.920 13.620 3.756 1.00 0.49 C ATOM 467 C GLU A 27 3.998 13.171 2.775 1.00 0.44 C ATOM 468 O GLU A 27 4.562 12.092 2.938 1.00 0.77 O ATOM 469 CB GLU A 27 3.433 14.779 4.612 1.00 0.72 C ATOM 470 CG GLU A 27 4.432 14.355 5.677 1.00 1.25 C ATOM 471 CD GLU A 27 5.303 15.502 6.151 1.00 1.93 C ATOM 472 OE1 GLU A 27 5.831 16.241 5.294 1.00 2.64 O ATOM 473 OE2 GLU A 27 5.458 15.661 7.380 1.00 2.20 O ATOM 0 H GLU A 27 2.964 12.473 5.505 1.00 0.49 H new ATOM 0 HA GLU A 27 2.055 13.965 3.190 1.00 0.49 H new ATOM 0 HB2 GLU A 27 3.900 15.520 3.963 1.00 0.72 H new ATOM 0 HB3 GLU A 27 2.586 15.266 5.094 1.00 0.72 H new ATOM 0 HG2 GLU A 27 3.894 13.937 6.528 1.00 1.25 H new ATOM 0 HG3 GLU A 27 5.066 13.562 5.280 1.00 1.25 H new ATOM 480 N VAL A 28 4.182 13.946 1.703 1.00 0.34 N ATOM 481 CA VAL A 28 5.166 13.636 0.653 1.00 0.26 C ATOM 482 C VAL A 28 6.593 13.485 1.197 1.00 0.28 C ATOM 483 O VAL A 28 7.490 14.245 0.834 1.00 0.43 O ATOM 484 CB VAL A 28 5.160 14.734 -0.428 1.00 0.29 C ATOM 485 CG1 VAL A 28 6.150 14.421 -1.543 1.00 1.00 C ATOM 486 CG2 VAL A 28 3.758 14.910 -0.987 1.00 0.37 C ATOM 0 H VAL A 28 3.657 14.804 1.535 1.00 0.34 H new ATOM 0 HA VAL A 28 4.867 12.678 0.228 1.00 0.26 H new ATOM 0 HB VAL A 28 5.474 15.669 0.036 1.00 0.29 H new ATOM 0 HG11 VAL A 28 6.121 15.215 -2.289 1.00 1.00 H new ATOM 0 HG12 VAL A 28 7.155 14.350 -1.128 1.00 1.00 H new ATOM 0 HG13 VAL A 28 5.883 13.473 -2.011 1.00 1.00 H new ATOM 0 HG21 VAL A 28 3.766 15.688 -1.750 1.00 0.37 H new ATOM 0 HG22 VAL A 28 3.422 13.972 -1.429 1.00 0.37 H new ATOM 0 HG23 VAL A 28 3.079 15.196 -0.184 1.00 0.37 H new ATOM 496 N SER A 29 6.789 12.517 2.085 1.00 0.29 N ATOM 497 CA SER A 29 8.101 12.233 2.654 1.00 0.40 C ATOM 498 C SER A 29 8.816 11.132 1.865 1.00 0.35 C ATOM 499 O SER A 29 8.481 10.859 0.712 1.00 0.35 O ATOM 500 CB SER A 29 7.951 11.823 4.122 1.00 0.56 C ATOM 501 OG SER A 29 8.813 12.579 4.955 1.00 1.09 O ATOM 0 H SER A 29 6.046 11.909 2.430 1.00 0.29 H new ATOM 0 HA SER A 29 8.707 13.137 2.593 1.00 0.40 H new ATOM 0 HB2 SER A 29 6.918 11.965 4.439 1.00 0.56 H new ATOM 0 HB3 SER A 29 8.174 10.762 4.231 1.00 0.56 H new ATOM 0 HG SER A 29 8.696 12.299 5.887 1.00 1.09 H new ATOM 507 N GLU A 30 9.779 10.479 2.516 1.00 0.42 N ATOM 508 CA GLU A 30 10.512 9.365 1.924 1.00 0.41 C ATOM 509 C GLU A 30 10.797 8.328 3.004 1.00 0.50 C ATOM 510 O GLU A 30 11.291 8.673 4.078 1.00 0.70 O ATOM 511 CB GLU A 30 11.820 9.855 1.300 1.00 0.61 C ATOM 512 CG GLU A 30 11.648 10.444 -0.091 1.00 0.76 C ATOM 513 CD GLU A 30 12.011 11.914 -0.153 1.00 1.14 C ATOM 514 OE1 GLU A 30 11.244 12.738 0.389 1.00 1.70 O ATOM 515 OE2 GLU A 30 13.061 12.243 -0.744 1.00 1.60 O ATOM 0 H GLU A 30 10.071 10.708 3.466 1.00 0.42 H new ATOM 0 HA GLU A 30 9.910 8.915 1.135 1.00 0.41 H new ATOM 0 HB2 GLU A 30 12.264 10.607 1.952 1.00 0.61 H new ATOM 0 HB3 GLU A 30 12.522 9.023 1.249 1.00 0.61 H new ATOM 0 HG2 GLU A 30 12.270 9.891 -0.795 1.00 0.76 H new ATOM 0 HG3 GLU A 30 10.614 10.316 -0.410 1.00 0.76 H new ATOM 522 N PHE A 31 10.438 7.070 2.756 1.00 0.46 N ATOM 523 CA PHE A 31 10.587 6.047 3.782 1.00 0.63 C ATOM 524 C PHE A 31 11.429 4.859 3.334 1.00 0.58 C ATOM 525 O PHE A 31 11.205 4.279 2.271 1.00 0.48 O ATOM 526 CB PHE A 31 9.206 5.554 4.217 1.00 0.83 C ATOM 527 CG PHE A 31 8.475 6.519 5.105 1.00 0.84 C ATOM 528 CD1 PHE A 31 7.678 7.512 4.560 1.00 0.79 C ATOM 529 CD2 PHE A 31 8.582 6.430 6.483 1.00 1.70 C ATOM 530 CE1 PHE A 31 7.002 8.401 5.373 1.00 1.49 C ATOM 531 CE2 PHE A 31 7.908 7.316 7.302 1.00 2.52 C ATOM 532 CZ PHE A 31 7.118 8.303 6.746 1.00 2.40 C ATOM 0 H PHE A 31 10.050 6.741 1.872 1.00 0.46 H new ATOM 0 HA PHE A 31 11.114 6.513 4.614 1.00 0.63 H new ATOM 0 HB2 PHE A 31 8.603 5.361 3.330 1.00 0.83 H new ATOM 0 HB3 PHE A 31 9.317 4.604 4.740 1.00 0.83 H new ATOM 0 HD1 PHE A 31 7.584 7.592 3.487 1.00 0.79 H new ATOM 0 HD2 PHE A 31 9.199 5.660 6.922 1.00 1.70 H new ATOM 0 HE1 PHE A 31 6.384 9.171 4.936 1.00 1.49 H new ATOM 0 HE2 PHE A 31 7.999 7.237 8.375 1.00 2.52 H new ATOM 0 HZ PHE A 31 6.592 8.997 7.384 1.00 2.40 H new ATOM 542 N ASP A 32 12.356 4.466 4.204 1.00 0.73 N ATOM 543 CA ASP A 32 13.163 3.271 4.004 1.00 0.74 C ATOM 544 C ASP A 32 12.734 2.239 5.037 1.00 0.90 C ATOM 545 O ASP A 32 13.216 2.241 6.170 1.00 1.42 O ATOM 546 CB ASP A 32 14.653 3.590 4.152 1.00 1.06 C ATOM 547 CG ASP A 32 15.537 2.509 3.564 1.00 2.02 C ATOM 548 OD1 ASP A 32 15.164 1.321 3.655 1.00 2.36 O ATOM 549 OD2 ASP A 32 16.605 2.851 3.013 1.00 2.89 O ATOM 0 H ASP A 32 12.567 4.968 5.066 1.00 0.73 H new ATOM 0 HA ASP A 32 13.012 2.883 2.997 1.00 0.74 H new ATOM 0 HB2 ASP A 32 14.869 4.539 3.661 1.00 1.06 H new ATOM 0 HB3 ASP A 32 14.892 3.716 5.208 1.00 1.06 H new ATOM 554 N TRP A 33 11.751 1.425 4.671 1.00 0.63 N ATOM 555 CA TRP A 33 11.126 0.512 5.618 1.00 0.93 C ATOM 556 C TRP A 33 11.366 -0.960 5.284 1.00 0.61 C ATOM 557 O TRP A 33 11.676 -1.320 4.149 1.00 0.45 O ATOM 558 CB TRP A 33 9.623 0.800 5.643 1.00 1.36 C ATOM 559 CG TRP A 33 8.816 -0.192 6.423 1.00 1.58 C ATOM 560 CD1 TRP A 33 8.821 -0.380 7.776 1.00 2.21 C ATOM 561 CD2 TRP A 33 7.878 -1.129 5.890 1.00 1.38 C ATOM 562 NE1 TRP A 33 7.945 -1.384 8.113 1.00 2.32 N ATOM 563 CE2 TRP A 33 7.353 -1.858 6.971 1.00 1.76 C ATOM 564 CE3 TRP A 33 7.435 -1.422 4.599 1.00 1.34 C ATOM 565 CZ2 TRP A 33 6.405 -2.863 6.800 1.00 1.72 C ATOM 566 CZ3 TRP A 33 6.495 -2.417 4.428 1.00 1.52 C ATOM 567 CH2 TRP A 33 5.988 -3.128 5.524 1.00 1.51 C ATOM 0 H TRP A 33 11.370 1.379 3.726 1.00 0.63 H new ATOM 0 HA TRP A 33 11.579 0.682 6.595 1.00 0.93 H new ATOM 0 HB2 TRP A 33 9.462 1.792 6.064 1.00 1.36 H new ATOM 0 HB3 TRP A 33 9.253 0.825 4.618 1.00 1.36 H new ATOM 0 HD1 TRP A 33 9.424 0.178 8.477 1.00 2.21 H new ATOM 0 HE1 TRP A 33 7.765 -1.721 9.059 1.00 2.32 H new ATOM 0 HE3 TRP A 33 7.821 -0.879 3.749 1.00 1.34 H new ATOM 0 HZ2 TRP A 33 6.013 -3.413 7.643 1.00 1.72 H new ATOM 0 HZ3 TRP A 33 6.144 -2.652 3.434 1.00 1.52 H new ATOM 0 HH2 TRP A 33 5.253 -3.901 5.358 1.00 1.51 H new ATOM 578 N TYR A 34 11.187 -1.800 6.303 1.00 0.69 N ATOM 579 CA TYR A 34 11.329 -3.245 6.172 1.00 0.52 C ATOM 580 C TYR A 34 10.041 -3.934 6.634 1.00 0.54 C ATOM 581 O TYR A 34 9.426 -3.515 7.615 1.00 0.68 O ATOM 582 CB TYR A 34 12.528 -3.728 7.001 1.00 0.70 C ATOM 583 CG TYR A 34 12.562 -5.220 7.249 1.00 0.67 C ATOM 584 CD1 TYR A 34 12.973 -6.099 6.255 1.00 0.86 C ATOM 585 CD2 TYR A 34 12.171 -5.751 8.471 1.00 0.78 C ATOM 586 CE1 TYR A 34 13.001 -7.463 6.473 1.00 0.98 C ATOM 587 CE2 TYR A 34 12.196 -7.114 8.698 1.00 0.87 C ATOM 588 CZ TYR A 34 12.635 -7.962 7.712 1.00 0.88 C ATOM 589 OH TYR A 34 12.638 -9.322 7.919 1.00 1.07 O ATOM 0 H TYR A 34 10.939 -1.494 7.244 1.00 0.69 H new ATOM 0 HA TYR A 34 11.506 -3.500 5.127 1.00 0.52 H new ATOM 0 HB2 TYR A 34 13.446 -3.437 6.491 1.00 0.70 H new ATOM 0 HB3 TYR A 34 12.520 -3.213 7.962 1.00 0.70 H new ATOM 0 HD1 TYR A 34 13.276 -5.709 5.295 1.00 0.86 H new ATOM 0 HD2 TYR A 34 11.842 -5.088 9.257 1.00 0.78 H new ATOM 0 HE1 TYR A 34 13.306 -8.134 5.684 1.00 0.98 H new ATOM 0 HE2 TYR A 34 11.871 -7.511 9.648 1.00 0.87 H new ATOM 0 HH TYR A 34 12.359 -9.514 8.839 1.00 1.07 H new ATOM 599 N TYR A 35 9.625 -4.974 5.915 1.00 0.46 N ATOM 600 CA TYR A 35 8.391 -5.683 6.246 1.00 0.52 C ATOM 601 C TYR A 35 8.588 -6.645 7.414 1.00 0.55 C ATOM 602 O TYR A 35 9.716 -6.992 7.763 1.00 0.73 O ATOM 603 CB TYR A 35 7.875 -6.449 5.028 1.00 0.51 C ATOM 604 CG TYR A 35 6.501 -6.019 4.584 1.00 0.79 C ATOM 605 CD1 TYR A 35 5.370 -6.442 5.267 1.00 1.06 C ATOM 606 CD2 TYR A 35 6.330 -5.191 3.483 1.00 1.33 C ATOM 607 CE1 TYR A 35 4.110 -6.054 4.869 1.00 1.31 C ATOM 608 CE2 TYR A 35 5.072 -4.798 3.075 1.00 1.67 C ATOM 609 CZ TYR A 35 3.964 -5.225 3.776 1.00 1.50 C ATOM 610 OH TYR A 35 2.709 -4.840 3.368 1.00 1.87 O ATOM 0 H TYR A 35 10.121 -5.343 5.104 1.00 0.46 H new ATOM 0 HA TYR A 35 7.656 -4.936 6.544 1.00 0.52 H new ATOM 0 HB2 TYR A 35 8.573 -6.315 4.202 1.00 0.51 H new ATOM 0 HB3 TYR A 35 7.856 -7.514 5.260 1.00 0.51 H new ATOM 0 HD1 TYR A 35 5.480 -7.087 6.126 1.00 1.06 H new ATOM 0 HD2 TYR A 35 7.196 -4.849 2.937 1.00 1.33 H new ATOM 0 HE1 TYR A 35 3.240 -6.397 5.410 1.00 1.31 H new ATOM 0 HE2 TYR A 35 4.956 -4.160 2.212 1.00 1.67 H new ATOM 0 HH TYR A 35 2.740 -4.570 2.426 1.00 1.87 H new ATOM 620 N ASP A 36 7.477 -7.077 8.006 1.00 0.56 N ATOM 621 CA ASP A 36 7.517 -8.000 9.135 1.00 0.68 C ATOM 622 C ASP A 36 6.165 -8.681 9.334 1.00 0.67 C ATOM 623 O ASP A 36 5.802 -9.045 10.452 1.00 0.88 O ATOM 624 CB ASP A 36 7.915 -7.254 10.411 1.00 0.85 C ATOM 625 CG ASP A 36 8.771 -8.098 11.333 1.00 1.30 C ATOM 626 OD1 ASP A 36 8.271 -9.130 11.829 1.00 1.59 O ATOM 627 OD2 ASP A 36 9.941 -7.727 11.563 1.00 2.12 O ATOM 0 H ASP A 36 6.537 -6.802 7.721 1.00 0.56 H new ATOM 0 HA ASP A 36 8.260 -8.767 8.919 1.00 0.68 H new ATOM 0 HB2 ASP A 36 8.459 -6.348 10.144 1.00 0.85 H new ATOM 0 HB3 ASP A 36 7.015 -6.941 10.941 1.00 0.85 H new ATOM 632 N THR A 37 5.420 -8.841 8.243 1.00 0.64 N ATOM 633 CA THR A 37 4.105 -9.480 8.295 1.00 0.64 C ATOM 634 C THR A 37 3.370 -9.322 6.968 1.00 0.66 C ATOM 635 O THR A 37 3.740 -8.495 6.135 1.00 0.92 O ATOM 636 CB THR A 37 3.253 -8.888 9.430 1.00 0.72 C ATOM 637 OG1 THR A 37 1.871 -8.989 9.131 1.00 1.70 O ATOM 638 CG2 THR A 37 3.552 -7.433 9.719 1.00 1.49 C ATOM 0 H THR A 37 5.703 -8.537 7.311 1.00 0.64 H new ATOM 0 HA THR A 37 4.262 -10.541 8.487 1.00 0.64 H new ATOM 0 HB THR A 37 3.512 -9.475 10.311 1.00 0.72 H new ATOM 0 HG1 THR A 37 1.348 -8.608 9.867 1.00 1.70 H new ATOM 0 HG21 THR A 37 2.913 -7.085 10.531 1.00 1.49 H new ATOM 0 HG22 THR A 37 4.597 -7.327 10.009 1.00 1.49 H new ATOM 0 HG23 THR A 37 3.361 -6.838 8.826 1.00 1.49 H new ATOM 646 N ASN A 38 2.316 -10.111 6.787 1.00 0.52 N ATOM 647 CA ASN A 38 1.502 -10.035 5.581 1.00 0.56 C ATOM 648 C ASN A 38 0.492 -8.900 5.703 1.00 0.65 C ATOM 649 O ASN A 38 -0.425 -8.959 6.523 1.00 0.82 O ATOM 650 CB ASN A 38 0.773 -11.358 5.340 1.00 0.59 C ATOM 651 CG ASN A 38 1.102 -11.965 3.990 1.00 1.06 C ATOM 652 OD1 ASN A 38 0.212 -12.390 3.254 1.00 2.08 O ATOM 653 ND2 ASN A 38 2.388 -12.008 3.658 1.00 1.04 N ATOM 0 H ASN A 38 2.006 -10.811 7.461 1.00 0.52 H new ATOM 0 HA ASN A 38 2.158 -9.840 4.733 1.00 0.56 H new ATOM 0 HB2 ASN A 38 1.039 -12.064 6.127 1.00 0.59 H new ATOM 0 HB3 ASN A 38 -0.302 -11.194 5.409 1.00 0.59 H new ATOM 0 HD21 ASN A 38 2.670 -12.405 2.762 1.00 1.04 H new ATOM 0 HD22 ASN A 38 3.093 -11.644 4.299 1.00 1.04 H new ATOM 660 N GLU A 39 0.678 -7.856 4.905 1.00 0.59 N ATOM 661 CA GLU A 39 -0.198 -6.692 4.963 1.00 0.69 C ATOM 662 C GLU A 39 -0.797 -6.369 3.596 1.00 0.54 C ATOM 663 O GLU A 39 -0.171 -6.576 2.557 1.00 0.60 O ATOM 664 CB GLU A 39 0.585 -5.486 5.512 1.00 0.94 C ATOM 665 CG GLU A 39 -0.029 -4.127 5.197 1.00 0.81 C ATOM 666 CD GLU A 39 0.395 -3.056 6.183 1.00 1.14 C ATOM 667 OE1 GLU A 39 0.658 -3.399 7.355 1.00 1.36 O ATOM 668 OE2 GLU A 39 0.463 -1.875 5.783 1.00 1.45 O ATOM 0 H GLU A 39 1.424 -7.791 4.213 1.00 0.59 H new ATOM 0 HA GLU A 39 -1.028 -6.920 5.632 1.00 0.69 H new ATOM 0 HB2 GLU A 39 0.670 -5.588 6.594 1.00 0.94 H new ATOM 0 HB3 GLU A 39 1.597 -5.514 5.108 1.00 0.94 H new ATOM 0 HG2 GLU A 39 0.261 -3.825 4.191 1.00 0.81 H new ATOM 0 HG3 GLU A 39 -1.116 -4.213 5.203 1.00 0.81 H new ATOM 675 N THR A 40 -2.009 -5.828 3.625 1.00 0.43 N ATOM 676 CA THR A 40 -2.706 -5.405 2.419 1.00 0.35 C ATOM 677 C THR A 40 -3.384 -4.063 2.677 1.00 0.36 C ATOM 678 O THR A 40 -4.255 -3.955 3.540 1.00 0.41 O ATOM 679 CB THR A 40 -3.736 -6.455 1.997 1.00 0.31 C ATOM 680 OG1 THR A 40 -3.100 -7.684 1.690 1.00 0.40 O ATOM 681 CG2 THR A 40 -4.552 -6.047 0.790 1.00 0.40 C ATOM 0 H THR A 40 -2.535 -5.671 4.485 1.00 0.43 H new ATOM 0 HA THR A 40 -1.987 -5.296 1.607 1.00 0.35 H new ATOM 0 HB THR A 40 -4.408 -6.557 2.849 1.00 0.31 H new ATOM 0 HG1 THR A 40 -3.774 -8.344 1.424 1.00 0.40 H new ATOM 0 HG21 THR A 40 -5.262 -6.838 0.546 1.00 0.40 H new ATOM 0 HG22 THR A 40 -5.095 -5.128 1.011 1.00 0.40 H new ATOM 0 HG23 THR A 40 -3.888 -5.881 -0.059 1.00 0.40 H new ATOM 689 N CYS A 41 -2.927 -3.026 1.984 1.00 0.34 N ATOM 690 CA CYS A 41 -3.454 -1.682 2.188 1.00 0.33 C ATOM 691 C CYS A 41 -4.124 -1.154 0.926 1.00 0.30 C ATOM 692 O CYS A 41 -3.870 -1.638 -0.176 1.00 0.31 O ATOM 693 CB CYS A 41 -2.337 -0.726 2.623 1.00 0.36 C ATOM 694 SG CYS A 41 -0.709 -1.105 1.929 1.00 0.63 S ATOM 0 H CYS A 41 -2.194 -3.090 1.277 1.00 0.34 H new ATOM 0 HA CYS A 41 -4.204 -1.738 2.977 1.00 0.33 H new ATOM 0 HB2 CYS A 41 -2.613 0.289 2.336 1.00 0.36 H new ATOM 0 HB3 CYS A 41 -2.266 -0.741 3.711 1.00 0.36 H new ATOM 0 HG CYS A 41 0.216 -0.725 2.759 1.00 0.63 H new ATOM 700 N TYR A 42 -4.969 -0.149 1.103 1.00 0.27 N ATOM 701 CA TYR A 42 -5.701 0.451 -0.003 1.00 0.26 C ATOM 702 C TYR A 42 -5.524 1.969 0.005 1.00 0.24 C ATOM 703 O TYR A 42 -5.781 2.625 1.011 1.00 0.26 O ATOM 704 CB TYR A 42 -7.185 0.063 0.115 1.00 0.26 C ATOM 705 CG TYR A 42 -8.165 1.039 -0.510 1.00 0.27 C ATOM 706 CD1 TYR A 42 -8.526 0.919 -1.843 1.00 0.39 C ATOM 707 CD2 TYR A 42 -8.718 2.077 0.231 1.00 0.28 C ATOM 708 CE1 TYR A 42 -9.411 1.804 -2.426 1.00 0.43 C ATOM 709 CE2 TYR A 42 -9.607 2.966 -0.344 1.00 0.36 C ATOM 710 CZ TYR A 42 -9.972 2.828 -1.634 1.00 0.39 C ATOM 711 OH TYR A 42 -10.834 3.707 -2.250 1.00 0.47 O ATOM 0 H TYR A 42 -5.166 0.271 2.011 1.00 0.27 H new ATOM 0 HA TYR A 42 -5.311 0.081 -0.951 1.00 0.26 H new ATOM 0 HB2 TYR A 42 -7.326 -0.914 -0.348 1.00 0.26 H new ATOM 0 HB3 TYR A 42 -7.431 -0.047 1.171 1.00 0.26 H new ATOM 0 HD1 TYR A 42 -8.108 0.119 -2.436 1.00 0.39 H new ATOM 0 HD2 TYR A 42 -8.449 2.191 1.271 1.00 0.28 H new ATOM 0 HE1 TYR A 42 -9.669 1.714 -3.471 1.00 0.43 H new ATOM 0 HE2 TYR A 42 -10.012 3.776 0.244 1.00 0.36 H new ATOM 0 HH TYR A 42 -11.153 4.364 -1.597 1.00 0.47 H new ATOM 721 N ILE A 43 -5.094 2.522 -1.122 1.00 0.23 N ATOM 722 CA ILE A 43 -4.893 3.965 -1.223 1.00 0.24 C ATOM 723 C ILE A 43 -6.216 4.692 -1.444 1.00 0.27 C ATOM 724 O ILE A 43 -7.096 4.204 -2.151 1.00 0.35 O ATOM 725 CB ILE A 43 -3.922 4.341 -2.358 1.00 0.25 C ATOM 726 CG1 ILE A 43 -2.575 3.647 -2.160 1.00 0.26 C ATOM 727 CG2 ILE A 43 -3.735 5.849 -2.424 1.00 0.29 C ATOM 728 CD1 ILE A 43 -2.190 2.749 -3.308 1.00 1.07 C ATOM 0 H ILE A 43 -4.879 2.001 -1.972 1.00 0.23 H new ATOM 0 HA ILE A 43 -4.456 4.277 -0.274 1.00 0.24 H new ATOM 0 HB ILE A 43 -4.351 4.005 -3.302 1.00 0.25 H new ATOM 0 HG12 ILE A 43 -1.802 4.403 -2.025 1.00 0.26 H new ATOM 0 HG13 ILE A 43 -2.609 3.058 -1.243 1.00 0.26 H new ATOM 0 HG21 ILE A 43 -3.046 6.095 -3.232 1.00 0.29 H new ATOM 0 HG22 ILE A 43 -4.697 6.327 -2.609 1.00 0.29 H new ATOM 0 HG23 ILE A 43 -3.328 6.207 -1.478 1.00 0.29 H new ATOM 0 HD11 ILE A 43 -1.224 2.289 -3.102 1.00 1.07 H new ATOM 0 HD12 ILE A 43 -2.944 1.971 -3.430 1.00 1.07 H new ATOM 0 HD13 ILE A 43 -2.124 3.337 -4.223 1.00 1.07 H new ATOM 740 N LEU A 44 -6.335 5.871 -0.844 1.00 0.26 N ATOM 741 CA LEU A 44 -7.541 6.679 -0.971 1.00 0.29 C ATOM 742 C LEU A 44 -7.248 8.005 -1.673 1.00 0.26 C ATOM 743 O LEU A 44 -8.160 8.662 -2.173 1.00 0.35 O ATOM 744 CB LEU A 44 -8.145 6.944 0.408 1.00 0.37 C ATOM 745 CG LEU A 44 -9.283 7.966 0.431 1.00 0.41 C ATOM 746 CD1 LEU A 44 -10.469 7.458 -0.374 1.00 0.90 C ATOM 747 CD2 LEU A 44 -9.696 8.272 1.862 1.00 0.69 C ATOM 0 H LEU A 44 -5.608 6.289 -0.263 1.00 0.26 H new ATOM 0 HA LEU A 44 -8.255 6.122 -1.578 1.00 0.29 H new ATOM 0 HB2 LEU A 44 -8.515 6.002 0.813 1.00 0.37 H new ATOM 0 HB3 LEU A 44 -7.354 7.289 1.074 1.00 0.37 H new ATOM 0 HG LEU A 44 -8.928 8.890 -0.027 1.00 0.41 H new ATOM 0 HD11 LEU A 44 -11.270 8.197 -0.348 1.00 0.90 H new ATOM 0 HD12 LEU A 44 -10.163 7.291 -1.407 1.00 0.90 H new ATOM 0 HD13 LEU A 44 -10.825 6.521 0.055 1.00 0.90 H new ATOM 0 HD21 LEU A 44 -10.507 9.001 1.859 1.00 0.69 H new ATOM 0 HD22 LEU A 44 -10.033 7.356 2.347 1.00 0.69 H new ATOM 0 HD23 LEU A 44 -8.844 8.679 2.407 1.00 0.69 H new ATOM 759 N GLU A 45 -5.975 8.398 -1.701 1.00 0.22 N ATOM 760 CA GLU A 45 -5.567 9.643 -2.345 1.00 0.23 C ATOM 761 C GLU A 45 -4.080 9.900 -2.128 1.00 0.23 C ATOM 762 O GLU A 45 -3.656 10.249 -1.027 1.00 0.38 O ATOM 763 CB GLU A 45 -6.379 10.821 -1.802 1.00 0.29 C ATOM 764 CG GLU A 45 -6.324 10.954 -0.288 1.00 0.52 C ATOM 765 CD GLU A 45 -7.487 11.751 0.269 1.00 0.80 C ATOM 766 OE1 GLU A 45 -8.638 11.274 0.168 1.00 1.44 O ATOM 767 OE2 GLU A 45 -7.248 12.851 0.809 1.00 1.12 O ATOM 0 H GLU A 45 -5.208 7.870 -1.284 1.00 0.22 H new ATOM 0 HA GLU A 45 -5.755 9.546 -3.414 1.00 0.23 H new ATOM 0 HB2 GLU A 45 -6.011 11.743 -2.253 1.00 0.29 H new ATOM 0 HB3 GLU A 45 -7.418 10.708 -2.111 1.00 0.29 H new ATOM 0 HG2 GLU A 45 -6.321 9.961 0.161 1.00 0.52 H new ATOM 0 HG3 GLU A 45 -5.389 11.435 -0.003 1.00 0.52 H new ATOM 774 N GLY A 46 -3.293 9.722 -3.184 1.00 0.18 N ATOM 775 CA GLY A 46 -1.862 9.938 -3.084 1.00 0.21 C ATOM 776 C GLY A 46 -1.081 9.160 -4.124 1.00 0.19 C ATOM 777 O GLY A 46 -1.663 8.446 -4.942 1.00 0.25 O ATOM 0 H GLY A 46 -3.620 9.432 -4.106 1.00 0.18 H new ATOM 0 HA2 GLY A 46 -1.650 11.001 -3.196 1.00 0.21 H new ATOM 0 HA3 GLY A 46 -1.523 9.649 -2.089 1.00 0.21 H new ATOM 781 N LYS A 47 0.241 9.298 -4.093 1.00 0.23 N ATOM 782 CA LYS A 47 1.104 8.605 -5.042 1.00 0.29 C ATOM 783 C LYS A 47 2.416 8.190 -4.388 1.00 0.25 C ATOM 784 O LYS A 47 3.158 9.029 -3.875 1.00 0.24 O ATOM 785 CB LYS A 47 1.387 9.497 -6.251 1.00 0.41 C ATOM 786 CG LYS A 47 1.127 8.814 -7.582 1.00 0.57 C ATOM 787 CD LYS A 47 2.192 9.164 -8.607 1.00 1.12 C ATOM 788 CE LYS A 47 3.295 8.118 -8.643 1.00 0.50 C ATOM 789 NZ LYS A 47 4.280 8.387 -9.727 1.00 1.10 N ATOM 0 H LYS A 47 0.737 9.883 -3.421 1.00 0.23 H new ATOM 0 HA LYS A 47 0.584 7.706 -5.373 1.00 0.29 H new ATOM 0 HB2 LYS A 47 0.769 10.392 -6.184 1.00 0.41 H new ATOM 0 HB3 LYS A 47 2.426 9.824 -6.216 1.00 0.41 H new ATOM 0 HG2 LYS A 47 1.100 7.734 -7.438 1.00 0.57 H new ATOM 0 HG3 LYS A 47 0.148 9.110 -7.958 1.00 0.57 H new ATOM 0 HD2 LYS A 47 1.736 9.247 -9.593 1.00 1.12 H new ATOM 0 HD3 LYS A 47 2.620 10.138 -8.370 1.00 1.12 H new ATOM 0 HE2 LYS A 47 3.809 8.099 -7.682 1.00 0.50 H new ATOM 0 HE3 LYS A 47 2.855 7.131 -8.789 1.00 0.50 H new ATOM 0 HZ1 LYS A 47 5.215 8.029 -9.444 1.00 1.10 H new ATOM 0 HZ2 LYS A 47 3.976 7.908 -10.599 1.00 1.10 H new ATOM 0 HZ3 LYS A 47 4.338 9.411 -9.897 1.00 1.10 H new ATOM 803 N VAL A 48 2.702 6.893 -4.417 1.00 0.31 N ATOM 804 CA VAL A 48 3.931 6.368 -3.827 1.00 0.32 C ATOM 805 C VAL A 48 4.690 5.489 -4.823 1.00 0.30 C ATOM 806 O VAL A 48 4.095 4.709 -5.565 1.00 0.34 O ATOM 807 CB VAL A 48 3.635 5.568 -2.529 1.00 0.39 C ATOM 808 CG1 VAL A 48 4.828 4.716 -2.094 1.00 0.52 C ATOM 809 CG2 VAL A 48 3.234 6.517 -1.409 1.00 0.64 C ATOM 0 H VAL A 48 2.102 6.186 -4.842 1.00 0.31 H new ATOM 0 HA VAL A 48 4.558 7.222 -3.571 1.00 0.32 H new ATOM 0 HB VAL A 48 2.810 4.889 -2.745 1.00 0.39 H new ATOM 0 HG11 VAL A 48 4.575 4.174 -1.182 1.00 0.52 H new ATOM 0 HG12 VAL A 48 5.074 4.005 -2.882 1.00 0.52 H new ATOM 0 HG13 VAL A 48 5.687 5.361 -1.907 1.00 0.52 H new ATOM 0 HG21 VAL A 48 3.029 5.945 -0.504 1.00 0.64 H new ATOM 0 HG22 VAL A 48 4.046 7.219 -1.219 1.00 0.64 H new ATOM 0 HG23 VAL A 48 2.340 7.067 -1.701 1.00 0.64 H new ATOM 819 N GLU A 49 6.014 5.613 -4.805 1.00 0.31 N ATOM 820 CA GLU A 49 6.877 4.804 -5.655 1.00 0.30 C ATOM 821 C GLU A 49 7.734 3.884 -4.792 1.00 0.30 C ATOM 822 O GLU A 49 8.583 4.347 -4.030 1.00 0.36 O ATOM 823 CB GLU A 49 7.770 5.698 -6.521 1.00 0.36 C ATOM 824 CG GLU A 49 7.032 6.868 -7.151 1.00 0.38 C ATOM 825 CD GLU A 49 7.972 7.906 -7.733 1.00 0.51 C ATOM 826 OE1 GLU A 49 9.119 8.006 -7.250 1.00 0.96 O ATOM 827 OE2 GLU A 49 7.559 8.620 -8.671 1.00 0.75 O ATOM 0 H GLU A 49 6.514 6.271 -4.207 1.00 0.31 H new ATOM 0 HA GLU A 49 6.254 4.200 -6.314 1.00 0.30 H new ATOM 0 HB2 GLU A 49 8.587 6.081 -5.910 1.00 0.36 H new ATOM 0 HB3 GLU A 49 8.218 5.094 -7.310 1.00 0.36 H new ATOM 0 HG2 GLU A 49 6.375 6.497 -7.937 1.00 0.38 H new ATOM 0 HG3 GLU A 49 6.397 7.339 -6.400 1.00 0.38 H new ATOM 834 N VAL A 50 7.491 2.583 -4.895 1.00 0.26 N ATOM 835 CA VAL A 50 8.206 1.611 -4.078 1.00 0.28 C ATOM 836 C VAL A 50 9.312 0.912 -4.863 1.00 0.26 C ATOM 837 O VAL A 50 9.113 0.491 -6.001 1.00 0.21 O ATOM 838 CB VAL A 50 7.242 0.545 -3.514 1.00 0.29 C ATOM 839 CG1 VAL A 50 7.997 -0.506 -2.710 1.00 0.35 C ATOM 840 CG2 VAL A 50 6.161 1.200 -2.666 1.00 0.33 C ATOM 0 H VAL A 50 6.807 2.178 -5.534 1.00 0.26 H new ATOM 0 HA VAL A 50 8.657 2.168 -3.257 1.00 0.28 H new ATOM 0 HB VAL A 50 6.764 0.042 -4.354 1.00 0.29 H new ATOM 0 HG11 VAL A 50 7.293 -1.244 -2.325 1.00 0.35 H new ATOM 0 HG12 VAL A 50 8.726 -1.000 -3.352 1.00 0.35 H new ATOM 0 HG13 VAL A 50 8.512 -0.027 -1.878 1.00 0.35 H new ATOM 0 HG21 VAL A 50 5.490 0.434 -2.276 1.00 0.33 H new ATOM 0 HG22 VAL A 50 6.623 1.734 -1.836 1.00 0.33 H new ATOM 0 HG23 VAL A 50 5.594 1.902 -3.278 1.00 0.33 H new ATOM 850 N THR A 51 10.471 0.780 -4.226 1.00 0.32 N ATOM 851 CA THR A 51 11.604 0.083 -4.820 1.00 0.33 C ATOM 852 C THR A 51 12.110 -0.993 -3.864 1.00 0.37 C ATOM 853 O THR A 51 12.572 -0.689 -2.764 1.00 0.44 O ATOM 854 CB THR A 51 12.730 1.065 -5.149 1.00 0.40 C ATOM 855 OG1 THR A 51 12.203 2.340 -5.474 1.00 0.49 O ATOM 856 CG2 THR A 51 13.596 0.615 -6.305 1.00 0.42 C ATOM 0 H THR A 51 10.650 1.150 -3.292 1.00 0.32 H new ATOM 0 HA THR A 51 11.276 -0.387 -5.747 1.00 0.33 H new ATOM 0 HB THR A 51 13.347 1.111 -4.252 1.00 0.40 H new ATOM 0 HG1 THR A 51 12.938 2.955 -5.680 1.00 0.49 H new ATOM 0 HG21 THR A 51 14.375 1.356 -6.486 1.00 0.42 H new ATOM 0 HG22 THR A 51 14.056 -0.343 -6.064 1.00 0.42 H new ATOM 0 HG23 THR A 51 12.982 0.508 -7.199 1.00 0.42 H new ATOM 864 N THR A 52 12.000 -2.250 -4.278 1.00 0.33 N ATOM 865 CA THR A 52 12.411 -3.366 -3.435 1.00 0.39 C ATOM 866 C THR A 52 13.910 -3.625 -3.540 1.00 0.42 C ATOM 867 O THR A 52 14.569 -3.168 -4.473 1.00 0.42 O ATOM 868 CB THR A 52 11.640 -4.629 -3.819 1.00 0.37 C ATOM 869 OG1 THR A 52 11.916 -4.992 -5.160 1.00 0.39 O ATOM 870 CG2 THR A 52 10.141 -4.481 -3.680 1.00 0.36 C ATOM 0 H THR A 52 11.631 -2.521 -5.189 1.00 0.33 H new ATOM 0 HA THR A 52 12.185 -3.101 -2.402 1.00 0.39 H new ATOM 0 HB THR A 52 11.976 -5.398 -3.124 1.00 0.37 H new ATOM 0 HG1 THR A 52 12.222 -5.922 -5.191 1.00 0.39 H new ATOM 0 HG21 THR A 52 9.655 -5.413 -3.968 1.00 0.36 H new ATOM 0 HG22 THR A 52 9.893 -4.248 -2.645 1.00 0.36 H new ATOM 0 HG23 THR A 52 9.793 -3.675 -4.327 1.00 0.36 H new ATOM 878 N GLU A 53 14.436 -4.370 -2.574 1.00 0.59 N ATOM 879 CA GLU A 53 15.853 -4.708 -2.548 1.00 0.65 C ATOM 880 C GLU A 53 16.192 -5.699 -3.658 1.00 0.55 C ATOM 881 O GLU A 53 17.230 -5.586 -4.311 1.00 0.52 O ATOM 882 CB GLU A 53 16.225 -5.294 -1.184 1.00 0.79 C ATOM 883 CG GLU A 53 17.624 -5.888 -1.128 1.00 1.21 C ATOM 884 CD GLU A 53 18.709 -4.828 -1.130 1.00 2.08 C ATOM 885 OE1 GLU A 53 18.918 -4.190 -0.078 1.00 2.47 O ATOM 886 OE2 GLU A 53 19.351 -4.639 -2.185 1.00 2.77 O ATOM 0 H GLU A 53 13.899 -4.752 -1.796 1.00 0.59 H new ATOM 0 HA GLU A 53 16.430 -3.798 -2.714 1.00 0.65 H new ATOM 0 HB2 GLU A 53 16.143 -4.512 -0.429 1.00 0.79 H new ATOM 0 HB3 GLU A 53 15.502 -6.067 -0.922 1.00 0.79 H new ATOM 0 HG2 GLU A 53 17.720 -6.499 -0.230 1.00 1.21 H new ATOM 0 HG3 GLU A 53 17.768 -6.551 -1.981 1.00 1.21 H new ATOM 893 N ASP A 54 15.306 -6.668 -3.869 1.00 0.52 N ATOM 894 CA ASP A 54 15.505 -7.671 -4.906 1.00 0.46 C ATOM 895 C ASP A 54 15.697 -7.011 -6.267 1.00 0.38 C ATOM 896 O ASP A 54 16.398 -7.536 -7.132 1.00 0.39 O ATOM 897 CB ASP A 54 14.312 -8.627 -4.953 1.00 0.49 C ATOM 898 CG ASP A 54 14.659 -9.955 -5.597 1.00 1.10 C ATOM 899 OD1 ASP A 54 15.346 -9.947 -6.640 1.00 1.88 O ATOM 900 OD2 ASP A 54 14.244 -11.003 -5.058 1.00 1.43 O ATOM 0 H ASP A 54 14.444 -6.778 -3.335 1.00 0.52 H new ATOM 0 HA ASP A 54 16.405 -8.236 -4.665 1.00 0.46 H new ATOM 0 HB2 ASP A 54 13.950 -8.802 -3.940 1.00 0.49 H new ATOM 0 HB3 ASP A 54 13.497 -8.160 -5.507 1.00 0.49 H new ATOM 905 N GLY A 55 15.071 -5.853 -6.444 1.00 0.35 N ATOM 906 CA GLY A 55 15.188 -5.129 -7.697 1.00 0.33 C ATOM 907 C GLY A 55 13.851 -4.928 -8.383 1.00 0.31 C ATOM 908 O GLY A 55 13.789 -4.789 -9.604 1.00 0.40 O ATOM 0 H GLY A 55 14.484 -5.402 -5.742 1.00 0.35 H new ATOM 0 HA2 GLY A 55 15.645 -4.157 -7.509 1.00 0.33 H new ATOM 0 HA3 GLY A 55 15.857 -5.672 -8.365 1.00 0.33 H new ATOM 912 N LYS A 56 12.779 -4.911 -7.596 1.00 0.26 N ATOM 913 CA LYS A 56 11.441 -4.717 -8.137 1.00 0.25 C ATOM 914 C LYS A 56 10.966 -3.287 -7.901 1.00 0.24 C ATOM 915 O LYS A 56 11.710 -2.453 -7.385 1.00 0.26 O ATOM 916 CB LYS A 56 10.460 -5.704 -7.502 1.00 0.26 C ATOM 917 CG LYS A 56 10.996 -7.125 -7.414 1.00 0.37 C ATOM 918 CD LYS A 56 10.092 -8.112 -8.136 1.00 0.81 C ATOM 919 CE LYS A 56 10.819 -8.801 -9.278 1.00 0.86 C ATOM 920 NZ LYS A 56 9.872 -9.414 -10.250 1.00 1.72 N ATOM 0 H LYS A 56 12.812 -5.029 -6.583 1.00 0.26 H new ATOM 0 HA LYS A 56 11.480 -4.899 -9.211 1.00 0.25 H new ATOM 0 HB2 LYS A 56 10.207 -5.358 -6.500 1.00 0.26 H new ATOM 0 HB3 LYS A 56 9.536 -5.708 -8.081 1.00 0.26 H new ATOM 0 HG2 LYS A 56 11.996 -7.164 -7.846 1.00 0.37 H new ATOM 0 HG3 LYS A 56 11.089 -7.415 -6.367 1.00 0.37 H new ATOM 0 HD2 LYS A 56 9.731 -8.860 -7.430 1.00 0.81 H new ATOM 0 HD3 LYS A 56 9.217 -7.590 -8.523 1.00 0.81 H new ATOM 0 HE2 LYS A 56 11.452 -8.079 -9.794 1.00 0.86 H new ATOM 0 HE3 LYS A 56 11.477 -9.572 -8.877 1.00 0.86 H new ATOM 0 HZ1 LYS A 56 10.408 -9.874 -11.014 1.00 1.72 H new ATOM 0 HZ2 LYS A 56 9.285 -10.122 -9.764 1.00 1.72 H new ATOM 0 HZ3 LYS A 56 9.261 -8.675 -10.652 1.00 1.72 H new ATOM 934 N LYS A 57 9.729 -3.007 -8.292 1.00 0.24 N ATOM 935 CA LYS A 57 9.157 -1.679 -8.121 1.00 0.23 C ATOM 936 C LYS A 57 7.635 -1.746 -8.086 1.00 0.26 C ATOM 937 O LYS A 57 7.026 -2.576 -8.762 1.00 0.36 O ATOM 938 CB LYS A 57 9.613 -0.754 -9.251 1.00 0.29 C ATOM 939 CG LYS A 57 10.068 0.614 -8.773 1.00 0.54 C ATOM 940 CD LYS A 57 10.870 1.341 -9.841 1.00 0.73 C ATOM 941 CE LYS A 57 12.147 0.592 -10.184 1.00 0.67 C ATOM 942 NZ LYS A 57 13.210 1.507 -10.686 1.00 1.32 N ATOM 0 H LYS A 57 9.103 -3.683 -8.730 1.00 0.24 H new ATOM 0 HA LYS A 57 9.508 -1.278 -7.170 1.00 0.23 H new ATOM 0 HB2 LYS A 57 10.431 -1.231 -9.792 1.00 0.29 H new ATOM 0 HB3 LYS A 57 8.794 -0.628 -9.959 1.00 0.29 H new ATOM 0 HG2 LYS A 57 9.199 1.212 -8.499 1.00 0.54 H new ATOM 0 HG3 LYS A 57 10.674 0.503 -7.874 1.00 0.54 H new ATOM 0 HD2 LYS A 57 10.262 1.456 -10.738 1.00 0.73 H new ATOM 0 HD3 LYS A 57 11.117 2.344 -9.492 1.00 0.73 H new ATOM 0 HE2 LYS A 57 12.508 0.066 -9.300 1.00 0.67 H new ATOM 0 HE3 LYS A 57 11.933 -0.164 -10.939 1.00 0.67 H new ATOM 0 HZ1 LYS A 57 14.064 0.957 -10.909 1.00 1.32 H new ATOM 0 HZ2 LYS A 57 12.876 1.990 -11.544 1.00 1.32 H new ATOM 0 HZ3 LYS A 57 13.433 2.213 -9.956 1.00 1.32 H new ATOM 956 N TYR A 58 7.023 -0.868 -7.299 1.00 0.23 N ATOM 957 CA TYR A 58 5.570 -0.834 -7.188 1.00 0.28 C ATOM 958 C TYR A 58 5.051 0.596 -7.210 1.00 0.23 C ATOM 959 O TYR A 58 5.260 1.361 -6.268 1.00 0.23 O ATOM 960 CB TYR A 58 5.113 -1.525 -5.903 1.00 0.37 C ATOM 961 CG TYR A 58 5.914 -2.759 -5.559 1.00 0.39 C ATOM 962 CD1 TYR A 58 6.077 -3.784 -6.481 1.00 0.43 C ATOM 963 CD2 TYR A 58 6.504 -2.897 -4.309 1.00 0.40 C ATOM 964 CE1 TYR A 58 6.808 -4.914 -6.170 1.00 0.47 C ATOM 965 CE2 TYR A 58 7.238 -4.024 -3.989 1.00 0.44 C ATOM 966 CZ TYR A 58 7.386 -5.030 -4.924 1.00 0.46 C ATOM 967 OH TYR A 58 8.115 -6.154 -4.610 1.00 0.51 O ATOM 0 H TYR A 58 7.508 -0.173 -6.731 1.00 0.23 H new ATOM 0 HA TYR A 58 5.161 -1.366 -8.047 1.00 0.28 H new ATOM 0 HB2 TYR A 58 5.180 -0.817 -5.077 1.00 0.37 H new ATOM 0 HB3 TYR A 58 4.063 -1.800 -6.003 1.00 0.37 H new ATOM 0 HD1 TYR A 58 5.625 -3.696 -7.458 1.00 0.43 H new ATOM 0 HD2 TYR A 58 6.388 -2.112 -3.576 1.00 0.40 H new ATOM 0 HE1 TYR A 58 6.926 -5.702 -6.899 1.00 0.47 H new ATOM 0 HE2 TYR A 58 7.693 -4.117 -3.014 1.00 0.44 H new ATOM 0 HH TYR A 58 8.095 -6.778 -5.365 1.00 0.51 H new ATOM 977 N VAL A 59 4.352 0.946 -8.283 1.00 0.27 N ATOM 978 CA VAL A 59 3.771 2.273 -8.414 1.00 0.26 C ATOM 979 C VAL A 59 2.261 2.212 -8.220 1.00 0.28 C ATOM 980 O VAL A 59 1.550 1.586 -9.006 1.00 0.37 O ATOM 981 CB VAL A 59 4.083 2.892 -9.789 1.00 0.37 C ATOM 982 CG1 VAL A 59 3.473 2.053 -10.902 1.00 0.47 C ATOM 983 CG2 VAL A 59 3.585 4.327 -9.856 1.00 1.24 C ATOM 0 H VAL A 59 4.175 0.328 -9.075 1.00 0.27 H new ATOM 0 HA VAL A 59 4.215 2.902 -7.642 1.00 0.26 H new ATOM 0 HB VAL A 59 5.164 2.903 -9.925 1.00 0.37 H new ATOM 0 HG11 VAL A 59 3.703 2.505 -11.867 1.00 0.47 H new ATOM 0 HG12 VAL A 59 3.886 1.045 -10.866 1.00 0.47 H new ATOM 0 HG13 VAL A 59 2.392 2.007 -10.772 1.00 0.47 H new ATOM 0 HG21 VAL A 59 3.815 4.747 -10.835 1.00 1.24 H new ATOM 0 HG22 VAL A 59 2.507 4.346 -9.697 1.00 1.24 H new ATOM 0 HG23 VAL A 59 4.076 4.919 -9.083 1.00 1.24 H new ATOM 993 N ILE A 60 1.777 2.853 -7.162 1.00 0.27 N ATOM 994 CA ILE A 60 0.353 2.851 -6.858 1.00 0.33 C ATOM 995 C ILE A 60 -0.176 4.263 -6.670 1.00 0.29 C ATOM 996 O ILE A 60 0.525 5.137 -6.165 1.00 0.40 O ATOM 997 CB ILE A 60 0.048 2.039 -5.586 1.00 0.42 C ATOM 998 CG1 ILE A 60 0.910 2.520 -4.413 1.00 0.43 C ATOM 999 CG2 ILE A 60 0.280 0.560 -5.840 1.00 0.52 C ATOM 1000 CD1 ILE A 60 0.515 3.871 -3.856 1.00 0.94 C ATOM 0 H ILE A 60 2.350 3.379 -6.502 1.00 0.27 H new ATOM 0 HA ILE A 60 -0.144 2.387 -7.710 1.00 0.33 H new ATOM 0 HB ILE A 60 -0.999 2.191 -5.324 1.00 0.42 H new ATOM 0 HG12 ILE A 60 0.857 1.782 -3.613 1.00 0.43 H new ATOM 0 HG13 ILE A 60 1.950 2.565 -4.737 1.00 0.43 H new ATOM 0 HG21 ILE A 60 0.061 -0.004 -4.933 1.00 0.52 H new ATOM 0 HG22 ILE A 60 -0.374 0.222 -6.644 1.00 0.52 H new ATOM 0 HG23 ILE A 60 1.320 0.399 -6.125 1.00 0.52 H new ATOM 0 HD11 ILE A 60 1.177 4.132 -3.030 1.00 0.94 H new ATOM 0 HD12 ILE A 60 0.596 4.625 -4.639 1.00 0.94 H new ATOM 0 HD13 ILE A 60 -0.513 3.830 -3.497 1.00 0.94 H new ATOM 1012 N GLU A 61 -1.379 4.509 -7.168 1.00 0.26 N ATOM 1013 CA GLU A 61 -1.990 5.813 -7.003 1.00 0.24 C ATOM 1014 C GLU A 61 -3.489 5.727 -6.751 1.00 0.23 C ATOM 1015 O GLU A 61 -4.174 4.881 -7.322 1.00 0.41 O ATOM 1016 CB GLU A 61 -1.723 6.692 -8.223 1.00 0.39 C ATOM 1017 CG GLU A 61 -2.344 8.073 -8.107 1.00 0.41 C ATOM 1018 CD GLU A 61 -1.908 9.009 -9.218 1.00 0.47 C ATOM 1019 OE1 GLU A 61 -1.698 8.527 -10.351 1.00 0.57 O ATOM 1020 OE2 GLU A 61 -1.777 10.223 -8.955 1.00 0.79 O ATOM 0 H GLU A 61 -1.942 3.831 -7.682 1.00 0.26 H new ATOM 0 HA GLU A 61 -1.532 6.262 -6.122 1.00 0.24 H new ATOM 0 HB2 GLU A 61 -0.647 6.794 -8.362 1.00 0.39 H new ATOM 0 HB3 GLU A 61 -2.113 6.198 -9.113 1.00 0.39 H new ATOM 0 HG2 GLU A 61 -3.430 7.980 -8.122 1.00 0.41 H new ATOM 0 HG3 GLU A 61 -2.074 8.508 -7.145 1.00 0.41 H new ATOM 1027 N LYS A 62 -3.980 6.673 -5.945 1.00 0.19 N ATOM 1028 CA LYS A 62 -5.410 6.842 -5.637 1.00 0.25 C ATOM 1029 C LYS A 62 -6.264 5.602 -5.910 1.00 0.28 C ATOM 1030 O LYS A 62 -6.531 5.258 -7.061 1.00 0.41 O ATOM 1031 CB LYS A 62 -5.957 8.018 -6.450 1.00 0.40 C ATOM 1032 CG LYS A 62 -7.463 8.209 -6.335 1.00 0.50 C ATOM 1033 CD LYS A 62 -7.919 8.221 -4.886 1.00 0.57 C ATOM 1034 CE LYS A 62 -8.945 9.312 -4.637 1.00 0.97 C ATOM 1035 NZ LYS A 62 -10.195 8.773 -4.031 1.00 0.82 N ATOM 0 H LYS A 62 -3.386 7.358 -5.477 1.00 0.19 H new ATOM 0 HA LYS A 62 -5.475 7.025 -4.564 1.00 0.25 H new ATOM 0 HB2 LYS A 62 -5.460 8.932 -6.125 1.00 0.40 H new ATOM 0 HB3 LYS A 62 -5.700 7.871 -7.499 1.00 0.40 H new ATOM 0 HG2 LYS A 62 -7.749 9.145 -6.814 1.00 0.50 H new ATOM 0 HG3 LYS A 62 -7.973 7.408 -6.870 1.00 0.50 H new ATOM 0 HD2 LYS A 62 -8.347 7.252 -4.630 1.00 0.57 H new ATOM 0 HD3 LYS A 62 -7.059 8.372 -4.234 1.00 0.57 H new ATOM 0 HE2 LYS A 62 -8.518 10.067 -3.977 1.00 0.97 H new ATOM 0 HE3 LYS A 62 -9.183 9.808 -5.578 1.00 0.97 H new ATOM 0 HZ1 LYS A 62 -10.957 9.475 -4.125 1.00 0.82 H new ATOM 0 HZ2 LYS A 62 -10.469 7.897 -4.521 1.00 0.82 H new ATOM 0 HZ3 LYS A 62 -10.033 8.570 -3.024 1.00 0.82 H new ATOM 1049 N GLY A 63 -6.786 5.013 -4.842 1.00 0.30 N ATOM 1050 CA GLY A 63 -7.678 3.874 -4.981 1.00 0.39 C ATOM 1051 C GLY A 63 -6.988 2.642 -5.524 1.00 0.39 C ATOM 1052 O GLY A 63 -7.457 2.029 -6.482 1.00 0.68 O ATOM 0 H GLY A 63 -6.609 5.303 -3.880 1.00 0.30 H new ATOM 0 HA2 GLY A 63 -8.113 3.641 -4.009 1.00 0.39 H new ATOM 0 HA3 GLY A 63 -8.501 4.143 -5.643 1.00 0.39 H new ATOM 1056 N ASP A 64 -5.886 2.266 -4.893 1.00 0.33 N ATOM 1057 CA ASP A 64 -5.136 1.088 -5.302 1.00 0.35 C ATOM 1058 C ASP A 64 -4.718 0.269 -4.087 1.00 0.32 C ATOM 1059 O ASP A 64 -4.655 0.782 -2.971 1.00 0.49 O ATOM 1060 CB ASP A 64 -3.900 1.496 -6.104 1.00 0.41 C ATOM 1061 CG ASP A 64 -3.408 0.386 -7.012 1.00 1.12 C ATOM 1062 OD1 ASP A 64 -3.081 -0.702 -6.495 1.00 2.00 O ATOM 1063 OD2 ASP A 64 -3.349 0.607 -8.240 1.00 1.51 O ATOM 0 H ASP A 64 -5.490 2.761 -4.094 1.00 0.33 H new ATOM 0 HA ASP A 64 -5.781 0.475 -5.932 1.00 0.35 H new ATOM 0 HB2 ASP A 64 -4.133 2.376 -6.704 1.00 0.41 H new ATOM 0 HB3 ASP A 64 -3.103 1.781 -5.418 1.00 0.41 H new ATOM 1068 N LEU A 65 -4.499 -1.021 -4.298 1.00 0.29 N ATOM 1069 CA LEU A 65 -4.048 -1.896 -3.226 1.00 0.26 C ATOM 1070 C LEU A 65 -2.994 -2.870 -3.734 1.00 0.24 C ATOM 1071 O LEU A 65 -3.035 -3.300 -4.886 1.00 0.27 O ATOM 1072 CB LEU A 65 -5.223 -2.635 -2.585 1.00 0.31 C ATOM 1073 CG LEU A 65 -5.691 -3.906 -3.289 1.00 0.53 C ATOM 1074 CD1 LEU A 65 -6.983 -4.390 -2.652 1.00 0.47 C ATOM 1075 CD2 LEU A 65 -5.886 -3.666 -4.777 1.00 0.37 C ATOM 0 H LEU A 65 -4.626 -1.483 -5.198 1.00 0.29 H new ATOM 0 HA LEU A 65 -3.590 -1.277 -2.454 1.00 0.26 H new ATOM 0 HB2 LEU A 65 -4.948 -2.893 -1.562 1.00 0.31 H new ATOM 0 HB3 LEU A 65 -6.067 -1.948 -2.524 1.00 0.31 H new ATOM 0 HG LEU A 65 -4.924 -4.673 -3.176 1.00 0.53 H new ATOM 0 HD11 LEU A 65 -7.318 -5.298 -3.154 1.00 0.47 H new ATOM 0 HD12 LEU A 65 -6.811 -4.601 -1.597 1.00 0.47 H new ATOM 0 HD13 LEU A 65 -7.747 -3.619 -2.748 1.00 0.47 H new ATOM 0 HD21 LEU A 65 -6.219 -4.588 -5.254 1.00 0.37 H new ATOM 0 HD22 LEU A 65 -6.636 -2.889 -4.925 1.00 0.37 H new ATOM 0 HD23 LEU A 65 -4.942 -3.349 -5.221 1.00 0.37 H new ATOM 1087 N VAL A 66 -2.035 -3.189 -2.879 1.00 0.22 N ATOM 1088 CA VAL A 66 -0.946 -4.077 -3.259 1.00 0.24 C ATOM 1089 C VAL A 66 -0.698 -5.145 -2.199 1.00 0.22 C ATOM 1090 O VAL A 66 -0.931 -4.925 -1.010 1.00 0.24 O ATOM 1091 CB VAL A 66 0.352 -3.281 -3.494 1.00 0.29 C ATOM 1092 CG1 VAL A 66 1.506 -4.211 -3.841 1.00 0.54 C ATOM 1093 CG2 VAL A 66 0.147 -2.246 -4.586 1.00 0.30 C ATOM 0 H VAL A 66 -1.988 -2.847 -1.919 1.00 0.22 H new ATOM 0 HA VAL A 66 -1.242 -4.569 -4.186 1.00 0.24 H new ATOM 0 HB VAL A 66 0.607 -2.762 -2.570 1.00 0.29 H new ATOM 0 HG11 VAL A 66 2.410 -3.624 -4.002 1.00 0.54 H new ATOM 0 HG12 VAL A 66 1.669 -4.911 -3.021 1.00 0.54 H new ATOM 0 HG13 VAL A 66 1.267 -4.765 -4.749 1.00 0.54 H new ATOM 0 HG21 VAL A 66 1.073 -1.692 -4.740 1.00 0.30 H new ATOM 0 HG22 VAL A 66 -0.136 -2.746 -5.513 1.00 0.30 H new ATOM 0 HG23 VAL A 66 -0.644 -1.556 -4.290 1.00 0.30 H new ATOM 1103 N THR A 67 -0.217 -6.302 -2.644 1.00 0.24 N ATOM 1104 CA THR A 67 0.101 -7.398 -1.740 1.00 0.24 C ATOM 1105 C THR A 67 1.602 -7.446 -1.490 1.00 0.27 C ATOM 1106 O THR A 67 2.398 -7.294 -2.416 1.00 0.32 O ATOM 1107 CB THR A 67 -0.380 -8.728 -2.326 1.00 0.22 C ATOM 1108 OG1 THR A 67 -1.795 -8.768 -2.378 1.00 0.29 O ATOM 1109 CG2 THR A 67 0.084 -9.937 -1.544 1.00 0.25 C ATOM 0 H THR A 67 -0.039 -6.503 -3.628 1.00 0.24 H new ATOM 0 HA THR A 67 -0.411 -7.231 -0.792 1.00 0.24 H new ATOM 0 HB THR A 67 0.057 -8.776 -3.323 1.00 0.22 H new ATOM 0 HG1 THR A 67 -2.141 -9.174 -1.556 1.00 0.29 H new ATOM 0 HG21 THR A 67 -0.294 -10.843 -2.017 1.00 0.25 H new ATOM 0 HG22 THR A 67 1.174 -9.964 -1.528 1.00 0.25 H new ATOM 0 HG23 THR A 67 -0.293 -9.876 -0.523 1.00 0.25 H new ATOM 1117 N PHE A 68 1.989 -7.635 -0.237 1.00 0.31 N ATOM 1118 CA PHE A 68 3.401 -7.659 0.117 1.00 0.39 C ATOM 1119 C PHE A 68 3.730 -8.845 1.021 1.00 0.37 C ATOM 1120 O PHE A 68 2.987 -9.148 1.954 1.00 0.40 O ATOM 1121 CB PHE A 68 3.775 -6.359 0.822 1.00 0.55 C ATOM 1122 CG PHE A 68 3.412 -5.124 0.047 1.00 0.49 C ATOM 1123 CD1 PHE A 68 2.135 -4.589 0.129 1.00 0.62 C ATOM 1124 CD2 PHE A 68 4.348 -4.493 -0.756 1.00 0.53 C ATOM 1125 CE1 PHE A 68 1.800 -3.452 -0.579 1.00 0.67 C ATOM 1126 CE2 PHE A 68 4.016 -3.356 -1.467 1.00 0.55 C ATOM 1127 CZ PHE A 68 2.741 -2.834 -1.378 1.00 0.57 C ATOM 0 H PHE A 68 1.351 -7.773 0.547 1.00 0.31 H new ATOM 0 HA PHE A 68 3.978 -7.763 -0.802 1.00 0.39 H new ATOM 0 HB2 PHE A 68 3.279 -6.327 1.792 1.00 0.55 H new ATOM 0 HB3 PHE A 68 4.848 -6.355 1.012 1.00 0.55 H new ATOM 0 HD1 PHE A 68 1.395 -5.067 0.753 1.00 0.62 H new ATOM 0 HD2 PHE A 68 5.348 -4.894 -0.827 1.00 0.53 H new ATOM 0 HE1 PHE A 68 0.802 -3.046 -0.508 1.00 0.67 H new ATOM 0 HE2 PHE A 68 4.754 -2.876 -2.092 1.00 0.55 H new ATOM 0 HZ PHE A 68 2.480 -1.944 -1.932 1.00 0.57 H new ATOM 1137 N PRO A 69 4.869 -9.522 0.774 1.00 0.39 N ATOM 1138 CA PRO A 69 5.302 -10.649 1.588 1.00 0.43 C ATOM 1139 C PRO A 69 6.076 -10.211 2.825 1.00 0.48 C ATOM 1140 O PRO A 69 6.814 -9.226 2.792 1.00 0.63 O ATOM 1141 CB PRO A 69 6.223 -11.441 0.657 1.00 0.50 C ATOM 1142 CG PRO A 69 6.551 -10.542 -0.499 1.00 0.50 C ATOM 1143 CD PRO A 69 5.829 -9.234 -0.297 1.00 0.43 C ATOM 0 HA PRO A 69 4.451 -11.219 1.960 1.00 0.43 H new ATOM 0 HB2 PRO A 69 7.130 -11.746 1.179 1.00 0.50 H new ATOM 0 HB3 PRO A 69 5.733 -12.351 0.312 1.00 0.50 H new ATOM 0 HG2 PRO A 69 7.627 -10.377 -0.559 1.00 0.50 H new ATOM 0 HG3 PRO A 69 6.246 -11.004 -1.438 1.00 0.50 H new ATOM 0 HD2 PRO A 69 6.517 -8.438 -0.013 1.00 0.43 H new ATOM 0 HD3 PRO A 69 5.326 -8.911 -1.208 1.00 0.43 H new ATOM 1151 N LYS A 70 5.928 -10.968 3.906 1.00 0.44 N ATOM 1152 CA LYS A 70 6.642 -10.674 5.142 1.00 0.49 C ATOM 1153 C LYS A 70 8.139 -10.544 4.872 1.00 0.51 C ATOM 1154 O LYS A 70 8.693 -11.262 4.040 1.00 0.69 O ATOM 1155 CB LYS A 70 6.386 -11.774 6.174 1.00 0.61 C ATOM 1156 CG LYS A 70 7.158 -11.591 7.470 1.00 0.82 C ATOM 1157 CD LYS A 70 6.953 -12.769 8.409 1.00 0.78 C ATOM 1158 CE LYS A 70 6.611 -12.307 9.816 1.00 1.10 C ATOM 1159 NZ LYS A 70 7.074 -13.276 10.847 1.00 1.62 N ATOM 0 H LYS A 70 5.322 -11.787 3.952 1.00 0.44 H new ATOM 0 HA LYS A 70 6.276 -9.727 5.539 1.00 0.49 H new ATOM 0 HB2 LYS A 70 5.320 -11.807 6.399 1.00 0.61 H new ATOM 0 HB3 LYS A 70 6.650 -12.737 5.738 1.00 0.61 H new ATOM 0 HG2 LYS A 70 8.220 -11.480 7.250 1.00 0.82 H new ATOM 0 HG3 LYS A 70 6.836 -10.672 7.961 1.00 0.82 H new ATOM 0 HD2 LYS A 70 6.153 -13.404 8.029 1.00 0.78 H new ATOM 0 HD3 LYS A 70 7.857 -13.377 8.434 1.00 0.78 H new ATOM 0 HE2 LYS A 70 7.069 -11.335 10.000 1.00 1.10 H new ATOM 0 HE3 LYS A 70 5.533 -12.173 9.902 1.00 1.10 H new ATOM 0 HZ1 LYS A 70 6.822 -12.924 11.792 1.00 1.62 H new ATOM 0 HZ2 LYS A 70 6.618 -14.197 10.687 1.00 1.62 H new ATOM 0 HZ3 LYS A 70 8.106 -13.385 10.782 1.00 1.62 H new ATOM 1173 N GLY A 71 8.779 -9.591 5.542 1.00 0.46 N ATOM 1174 CA GLY A 71 10.206 -9.383 5.359 1.00 0.46 C ATOM 1175 C GLY A 71 10.539 -8.448 4.202 1.00 0.36 C ATOM 1176 O GLY A 71 11.635 -7.893 4.147 1.00 0.36 O ATOM 0 H GLY A 71 8.336 -8.959 6.209 1.00 0.46 H new ATOM 0 HA2 GLY A 71 10.627 -8.975 6.278 1.00 0.46 H new ATOM 0 HA3 GLY A 71 10.687 -10.346 5.188 1.00 0.46 H new ATOM 1180 N LEU A 72 9.599 -8.280 3.273 1.00 0.36 N ATOM 1181 CA LEU A 72 9.817 -7.436 2.098 1.00 0.34 C ATOM 1182 C LEU A 72 10.436 -6.085 2.466 1.00 0.31 C ATOM 1183 O LEU A 72 9.735 -5.152 2.853 1.00 0.60 O ATOM 1184 CB LEU A 72 8.490 -7.222 1.355 1.00 0.43 C ATOM 1185 CG LEU A 72 8.460 -6.065 0.345 1.00 0.51 C ATOM 1186 CD1 LEU A 72 9.794 -5.927 -0.375 1.00 1.13 C ATOM 1187 CD2 LEU A 72 7.339 -6.272 -0.661 1.00 1.08 C ATOM 0 H LEU A 72 8.678 -8.717 3.311 1.00 0.36 H new ATOM 0 HA LEU A 72 10.524 -7.952 1.448 1.00 0.34 H new ATOM 0 HB2 LEU A 72 8.239 -8.143 0.829 1.00 0.43 H new ATOM 0 HB3 LEU A 72 7.707 -7.053 2.094 1.00 0.43 H new ATOM 0 HG LEU A 72 8.277 -5.143 0.896 1.00 0.51 H new ATOM 0 HD11 LEU A 72 9.741 -5.100 -1.083 1.00 1.13 H new ATOM 0 HD12 LEU A 72 10.582 -5.732 0.353 1.00 1.13 H new ATOM 0 HD13 LEU A 72 10.015 -6.850 -0.911 1.00 1.13 H new ATOM 0 HD21 LEU A 72 7.330 -5.445 -1.371 1.00 1.08 H new ATOM 0 HD22 LEU A 72 7.499 -7.208 -1.197 1.00 1.08 H new ATOM 0 HD23 LEU A 72 6.384 -6.312 -0.138 1.00 1.08 H new ATOM 1199 N ARG A 73 11.742 -5.959 2.254 1.00 0.26 N ATOM 1200 CA ARG A 73 12.436 -4.704 2.515 1.00 0.23 C ATOM 1201 C ARG A 73 12.423 -3.826 1.268 1.00 0.20 C ATOM 1202 O ARG A 73 13.008 -4.185 0.246 1.00 0.24 O ATOM 1203 CB ARG A 73 13.882 -4.981 2.934 1.00 0.27 C ATOM 1204 CG ARG A 73 14.490 -3.887 3.796 1.00 0.43 C ATOM 1205 CD ARG A 73 15.910 -3.563 3.363 1.00 0.68 C ATOM 1206 NE ARG A 73 16.904 -4.198 4.223 1.00 1.54 N ATOM 1207 CZ ARG A 73 18.181 -4.351 3.886 1.00 2.09 C ATOM 1208 NH1 ARG A 73 18.614 -3.916 2.710 1.00 2.73 N ATOM 1209 NH2 ARG A 73 19.025 -4.938 4.722 1.00 2.40 N ATOM 0 H ARG A 73 12.339 -6.708 1.903 1.00 0.26 H new ATOM 0 HA ARG A 73 11.922 -4.183 3.323 1.00 0.23 H new ATOM 0 HB2 ARG A 73 13.918 -5.924 3.480 1.00 0.27 H new ATOM 0 HB3 ARG A 73 14.492 -5.107 2.040 1.00 0.27 H new ATOM 0 HG2 ARG A 73 13.875 -2.989 3.733 1.00 0.43 H new ATOM 0 HG3 ARG A 73 14.489 -4.202 4.840 1.00 0.43 H new ATOM 0 HD2 ARG A 73 16.059 -3.891 2.334 1.00 0.68 H new ATOM 0 HD3 ARG A 73 16.056 -2.483 3.377 1.00 0.68 H new ATOM 0 HE ARG A 73 16.602 -4.544 5.134 1.00 1.54 H new ATOM 0 HH11 ARG A 73 17.967 -3.464 2.064 1.00 2.73 H new ATOM 0 HH12 ARG A 73 19.594 -4.034 2.452 1.00 2.73 H new ATOM 0 HH21 ARG A 73 18.696 -5.274 5.627 1.00 2.40 H new ATOM 0 HH22 ARG A 73 20.004 -5.054 4.461 1.00 2.40 H new ATOM 1223 N CYS A 74 11.749 -2.680 1.344 1.00 0.20 N ATOM 1224 CA CYS A 74 11.664 -1.787 0.196 1.00 0.22 C ATOM 1225 C CYS A 74 11.517 -0.331 0.622 1.00 0.24 C ATOM 1226 O CYS A 74 10.745 -0.008 1.525 1.00 0.31 O ATOM 1227 CB CYS A 74 10.484 -2.184 -0.694 1.00 0.27 C ATOM 1228 SG CYS A 74 8.903 -2.282 0.176 1.00 0.63 S ATOM 0 H CYS A 74 11.261 -2.353 2.178 1.00 0.20 H new ATOM 0 HA CYS A 74 12.595 -1.882 -0.363 1.00 0.22 H new ATOM 0 HB2 CYS A 74 10.396 -1.462 -1.505 1.00 0.27 H new ATOM 0 HB3 CYS A 74 10.696 -3.151 -1.150 1.00 0.27 H new ATOM 0 HG CYS A 74 8.885 -1.412 1.142 1.00 0.63 H new ATOM 1234 N ARG A 75 12.248 0.547 -0.057 1.00 0.25 N ATOM 1235 CA ARG A 75 12.172 1.978 0.205 1.00 0.28 C ATOM 1236 C ARG A 75 11.036 2.585 -0.610 1.00 0.31 C ATOM 1237 O ARG A 75 10.868 2.264 -1.786 1.00 0.37 O ATOM 1238 CB ARG A 75 13.512 2.646 -0.145 1.00 0.33 C ATOM 1239 CG ARG A 75 13.461 4.167 -0.291 1.00 0.54 C ATOM 1240 CD ARG A 75 13.868 4.867 0.994 1.00 0.99 C ATOM 1241 NE ARG A 75 15.067 5.684 0.811 1.00 1.50 N ATOM 1242 CZ ARG A 75 15.389 6.710 1.594 1.00 1.80 C ATOM 1243 NH1 ARG A 75 14.608 7.044 2.612 1.00 2.25 N ATOM 1244 NH2 ARG A 75 16.495 7.402 1.360 1.00 2.32 N ATOM 0 H ARG A 75 12.902 0.290 -0.796 1.00 0.25 H new ATOM 0 HA ARG A 75 11.972 2.146 1.263 1.00 0.28 H new ATOM 0 HB2 ARG A 75 14.238 2.395 0.628 1.00 0.33 H new ATOM 0 HB3 ARG A 75 13.880 2.219 -1.078 1.00 0.33 H new ATOM 0 HG2 ARG A 75 14.122 4.478 -1.100 1.00 0.54 H new ATOM 0 HG3 ARG A 75 12.452 4.473 -0.569 1.00 0.54 H new ATOM 0 HD2 ARG A 75 13.048 5.497 1.340 1.00 0.99 H new ATOM 0 HD3 ARG A 75 14.049 4.124 1.771 1.00 0.99 H new ATOM 0 HE ARG A 75 15.692 5.454 0.039 1.00 1.50 H new ATOM 0 HH11 ARG A 75 13.757 6.514 2.797 1.00 2.25 H new ATOM 0 HH12 ARG A 75 14.858 7.831 3.210 1.00 2.25 H new ATOM 0 HH21 ARG A 75 17.100 7.148 0.579 1.00 2.32 H new ATOM 0 HH22 ARG A 75 16.741 8.189 1.961 1.00 2.32 H new ATOM 1258 N TRP A 76 10.260 3.463 0.014 1.00 0.41 N ATOM 1259 CA TRP A 76 9.150 4.101 -0.676 1.00 0.48 C ATOM 1260 C TRP A 76 9.066 5.582 -0.356 1.00 0.38 C ATOM 1261 O TRP A 76 9.326 6.008 0.767 1.00 0.49 O ATOM 1262 CB TRP A 76 7.833 3.407 -0.338 1.00 0.72 C ATOM 1263 CG TRP A 76 7.612 3.167 1.120 1.00 0.63 C ATOM 1264 CD1 TRP A 76 7.956 2.049 1.823 1.00 0.97 C ATOM 1265 CD2 TRP A 76 6.936 4.030 2.039 1.00 0.89 C ATOM 1266 NE1 TRP A 76 7.560 2.176 3.130 1.00 1.28 N ATOM 1267 CE2 TRP A 76 6.931 3.385 3.290 1.00 1.28 C ATOM 1268 CE3 TRP A 76 6.351 5.293 1.930 1.00 1.19 C ATOM 1269 CZ2 TRP A 76 6.362 3.961 4.422 1.00 1.78 C ATOM 1270 CZ3 TRP A 76 5.786 5.865 3.053 1.00 1.71 C ATOM 1271 CH2 TRP A 76 5.794 5.199 4.285 1.00 1.95 C ATOM 0 H TRP A 76 10.378 3.746 0.987 1.00 0.41 H new ATOM 0 HA TRP A 76 9.333 4.003 -1.746 1.00 0.48 H new ATOM 0 HB2 TRP A 76 7.011 4.011 -0.722 1.00 0.72 H new ATOM 0 HB3 TRP A 76 7.797 2.451 -0.860 1.00 0.72 H new ATOM 0 HD1 TRP A 76 8.465 1.190 1.411 1.00 0.97 H new ATOM 0 HE1 TRP A 76 7.709 1.484 3.864 1.00 1.28 H new ATOM 0 HE3 TRP A 76 6.340 5.814 0.984 1.00 1.19 H new ATOM 0 HZ2 TRP A 76 6.368 3.450 5.373 1.00 1.78 H new ATOM 0 HZ3 TRP A 76 5.331 6.842 2.980 1.00 1.71 H new ATOM 0 HH2 TRP A 76 5.343 5.672 5.145 1.00 1.95 H new ATOM 1282 N LYS A 77 8.708 6.359 -1.368 1.00 0.35 N ATOM 1283 CA LYS A 77 8.602 7.802 -1.235 1.00 0.32 C ATOM 1284 C LYS A 77 7.286 8.303 -1.819 1.00 0.28 C ATOM 1285 O LYS A 77 6.952 8.003 -2.965 1.00 0.37 O ATOM 1286 CB LYS A 77 9.773 8.471 -1.950 1.00 0.42 C ATOM 1287 CG LYS A 77 9.937 8.012 -3.390 1.00 0.62 C ATOM 1288 CD LYS A 77 11.399 7.992 -3.807 1.00 0.67 C ATOM 1289 CE LYS A 77 11.590 7.269 -5.131 1.00 0.84 C ATOM 1290 NZ LYS A 77 13.012 7.282 -5.572 1.00 1.58 N ATOM 0 H LYS A 77 8.484 6.008 -2.299 1.00 0.35 H new ATOM 0 HA LYS A 77 8.628 8.056 -0.175 1.00 0.32 H new ATOM 0 HB2 LYS A 77 9.631 9.552 -1.934 1.00 0.42 H new ATOM 0 HB3 LYS A 77 10.692 8.262 -1.402 1.00 0.42 H new ATOM 0 HG2 LYS A 77 9.511 7.015 -3.506 1.00 0.62 H new ATOM 0 HG3 LYS A 77 9.379 8.676 -4.050 1.00 0.62 H new ATOM 0 HD2 LYS A 77 11.768 9.014 -3.893 1.00 0.67 H new ATOM 0 HD3 LYS A 77 11.992 7.502 -3.035 1.00 0.67 H new ATOM 0 HE2 LYS A 77 11.250 6.238 -5.034 1.00 0.84 H new ATOM 0 HE3 LYS A 77 10.969 7.739 -5.894 1.00 0.84 H new ATOM 0 HZ1 LYS A 77 13.099 6.779 -6.478 1.00 1.58 H new ATOM 0 HZ2 LYS A 77 13.330 8.265 -5.690 1.00 1.58 H new ATOM 0 HZ3 LYS A 77 13.602 6.811 -4.857 1.00 1.58 H new ATOM 1304 N VAL A 78 6.546 9.069 -1.030 1.00 0.28 N ATOM 1305 CA VAL A 78 5.268 9.610 -1.475 1.00 0.27 C ATOM 1306 C VAL A 78 5.469 10.899 -2.265 1.00 0.25 C ATOM 1307 O VAL A 78 6.236 11.770 -1.861 1.00 0.35 O ATOM 1308 CB VAL A 78 4.329 9.883 -0.284 1.00 0.39 C ATOM 1309 CG1 VAL A 78 2.895 10.035 -0.762 1.00 0.91 C ATOM 1310 CG2 VAL A 78 4.442 8.776 0.752 1.00 0.58 C ATOM 0 H VAL A 78 6.808 9.330 -0.079 1.00 0.28 H new ATOM 0 HA VAL A 78 4.808 8.861 -2.120 1.00 0.27 H new ATOM 0 HB VAL A 78 4.631 10.818 0.188 1.00 0.39 H new ATOM 0 HG11 VAL A 78 2.245 10.227 0.092 1.00 0.91 H new ATOM 0 HG12 VAL A 78 2.831 10.868 -1.462 1.00 0.91 H new ATOM 0 HG13 VAL A 78 2.578 9.118 -1.260 1.00 0.91 H new ATOM 0 HG21 VAL A 78 3.771 8.987 1.585 1.00 0.58 H new ATOM 0 HG22 VAL A 78 4.168 7.824 0.298 1.00 0.58 H new ATOM 0 HG23 VAL A 78 5.468 8.722 1.117 1.00 0.58 H new ATOM 1320 N LEU A 79 4.788 11.008 -3.403 1.00 0.21 N ATOM 1321 CA LEU A 79 4.894 12.194 -4.247 1.00 0.21 C ATOM 1322 C LEU A 79 3.857 13.237 -3.849 1.00 0.21 C ATOM 1323 O LEU A 79 4.086 14.440 -3.983 1.00 0.39 O ATOM 1324 CB LEU A 79 4.717 11.819 -5.721 1.00 0.24 C ATOM 1325 CG LEU A 79 5.247 10.436 -6.109 1.00 0.44 C ATOM 1326 CD1 LEU A 79 5.319 10.301 -7.623 1.00 0.38 C ATOM 1327 CD2 LEU A 79 6.612 10.189 -5.486 1.00 0.51 C ATOM 0 H LEU A 79 4.158 10.290 -3.761 1.00 0.21 H new ATOM 0 HA LEU A 79 5.887 12.620 -4.106 1.00 0.21 H new ATOM 0 HB2 LEU A 79 3.656 11.866 -5.967 1.00 0.24 H new ATOM 0 HB3 LEU A 79 5.219 12.568 -6.333 1.00 0.24 H new ATOM 0 HG LEU A 79 4.557 9.684 -5.726 1.00 0.44 H new ATOM 0 HD11 LEU A 79 5.698 9.312 -7.883 1.00 0.38 H new ATOM 0 HD12 LEU A 79 4.324 10.431 -8.048 1.00 0.38 H new ATOM 0 HD13 LEU A 79 5.987 11.062 -8.025 1.00 0.38 H new ATOM 0 HD21 LEU A 79 6.970 9.201 -5.774 1.00 0.51 H new ATOM 0 HD22 LEU A 79 7.314 10.946 -5.836 1.00 0.51 H new ATOM 0 HD23 LEU A 79 6.532 10.243 -4.400 1.00 0.51 H new ATOM 1339 N GLU A 80 2.721 12.766 -3.350 1.00 0.18 N ATOM 1340 CA GLU A 80 1.648 13.647 -2.907 1.00 0.18 C ATOM 1341 C GLU A 80 1.004 13.094 -1.641 1.00 0.16 C ATOM 1342 O GLU A 80 1.079 11.894 -1.379 1.00 0.19 O ATOM 1343 CB GLU A 80 0.596 13.799 -4.008 1.00 0.24 C ATOM 1344 CG GLU A 80 1.022 14.731 -5.131 1.00 0.93 C ATOM 1345 CD GLU A 80 0.986 16.191 -4.722 1.00 1.67 C ATOM 1346 OE1 GLU A 80 -0.104 16.677 -4.355 1.00 2.16 O ATOM 1347 OE2 GLU A 80 2.048 16.847 -4.770 1.00 2.24 O ATOM 0 H GLU A 80 2.518 11.772 -3.242 1.00 0.18 H new ATOM 0 HA GLU A 80 2.070 14.628 -2.689 1.00 0.18 H new ATOM 0 HB2 GLU A 80 0.375 12.817 -4.426 1.00 0.24 H new ATOM 0 HB3 GLU A 80 -0.328 14.173 -3.567 1.00 0.24 H new ATOM 0 HG2 GLU A 80 2.031 14.472 -5.450 1.00 0.93 H new ATOM 0 HG3 GLU A 80 0.368 14.582 -5.990 1.00 0.93 H new ATOM 1354 N PRO A 81 0.372 13.959 -0.828 1.00 0.20 N ATOM 1355 CA PRO A 81 -0.297 13.542 0.411 1.00 0.22 C ATOM 1356 C PRO A 81 -1.003 12.199 0.250 1.00 0.20 C ATOM 1357 O PRO A 81 -1.879 12.043 -0.600 1.00 0.22 O ATOM 1358 CB PRO A 81 -1.286 14.675 0.646 1.00 0.28 C ATOM 1359 CG PRO A 81 -0.569 15.878 0.130 1.00 0.33 C ATOM 1360 CD PRO A 81 0.227 15.407 -1.063 1.00 0.28 C ATOM 0 HA PRO A 81 0.390 13.387 1.243 1.00 0.22 H new ATOM 0 HB2 PRO A 81 -2.222 14.507 0.114 1.00 0.28 H new ATOM 0 HB3 PRO A 81 -1.534 14.778 1.702 1.00 0.28 H new ATOM 0 HG2 PRO A 81 -1.273 16.660 -0.155 1.00 0.33 H new ATOM 0 HG3 PRO A 81 0.085 16.300 0.893 1.00 0.33 H new ATOM 0 HD2 PRO A 81 -0.293 15.612 -1.999 1.00 0.28 H new ATOM 0 HD3 PRO A 81 1.196 15.903 -1.121 1.00 0.28 H new ATOM 1368 N VAL A 82 -0.564 11.216 1.027 1.00 0.20 N ATOM 1369 CA VAL A 82 -1.065 9.856 0.894 1.00 0.19 C ATOM 1370 C VAL A 82 -1.997 9.461 2.050 1.00 0.18 C ATOM 1371 O VAL A 82 -1.705 9.709 3.220 1.00 0.24 O ATOM 1372 CB VAL A 82 0.138 8.868 0.743 1.00 0.24 C ATOM 1373 CG1 VAL A 82 0.175 7.771 1.809 1.00 0.31 C ATOM 1374 CG2 VAL A 82 0.141 8.257 -0.648 1.00 0.34 C ATOM 0 H VAL A 82 0.139 11.337 1.756 1.00 0.20 H new ATOM 0 HA VAL A 82 -1.676 9.801 -0.007 1.00 0.19 H new ATOM 0 HB VAL A 82 1.041 9.460 0.892 1.00 0.24 H new ATOM 0 HG11 VAL A 82 1.037 7.126 1.638 1.00 0.31 H new ATOM 0 HG12 VAL A 82 0.253 8.226 2.797 1.00 0.31 H new ATOM 0 HG13 VAL A 82 -0.738 7.179 1.753 1.00 0.31 H new ATOM 0 HG21 VAL A 82 0.983 7.571 -0.742 1.00 0.34 H new ATOM 0 HG22 VAL A 82 -0.790 7.713 -0.809 1.00 0.34 H new ATOM 0 HG23 VAL A 82 0.233 9.048 -1.393 1.00 0.34 H new ATOM 1384 N ARG A 83 -3.101 8.812 1.690 1.00 0.14 N ATOM 1385 CA ARG A 83 -4.062 8.297 2.659 1.00 0.17 C ATOM 1386 C ARG A 83 -4.493 6.895 2.239 1.00 0.22 C ATOM 1387 O ARG A 83 -5.048 6.716 1.155 1.00 0.25 O ATOM 1388 CB ARG A 83 -5.280 9.219 2.754 1.00 0.20 C ATOM 1389 CG ARG A 83 -5.192 10.231 3.885 1.00 0.62 C ATOM 1390 CD ARG A 83 -6.325 10.054 4.884 1.00 0.92 C ATOM 1391 NE ARG A 83 -7.022 11.308 5.149 1.00 1.25 N ATOM 1392 CZ ARG A 83 -7.908 11.848 4.318 1.00 1.71 C ATOM 1393 NH1 ARG A 83 -8.200 11.245 3.174 1.00 2.42 N ATOM 1394 NH2 ARG A 83 -8.500 12.993 4.630 1.00 2.02 N ATOM 0 H ARG A 83 -3.354 8.629 0.719 1.00 0.14 H new ATOM 0 HA ARG A 83 -3.592 8.256 3.642 1.00 0.17 H new ATOM 0 HB2 ARG A 83 -5.397 9.751 1.810 1.00 0.20 H new ATOM 0 HB3 ARG A 83 -6.175 8.612 2.890 1.00 0.20 H new ATOM 0 HG2 ARG A 83 -4.235 10.124 4.396 1.00 0.62 H new ATOM 0 HG3 ARG A 83 -5.223 11.240 3.474 1.00 0.62 H new ATOM 0 HD2 ARG A 83 -7.034 9.319 4.502 1.00 0.92 H new ATOM 0 HD3 ARG A 83 -5.926 9.657 5.817 1.00 0.92 H new ATOM 0 HE ARG A 83 -6.818 11.798 6.020 1.00 1.25 H new ATOM 0 HH11 ARG A 83 -7.745 10.365 2.930 1.00 2.42 H new ATOM 0 HH12 ARG A 83 -8.880 11.661 2.537 1.00 2.42 H new ATOM 0 HH21 ARG A 83 -8.276 13.460 5.508 1.00 2.02 H new ATOM 0 HH22 ARG A 83 -9.180 13.406 3.991 1.00 2.02 H new ATOM 1408 N LYS A 84 -4.194 5.894 3.062 1.00 0.28 N ATOM 1409 CA LYS A 84 -4.502 4.513 2.704 1.00 0.37 C ATOM 1410 C LYS A 84 -5.135 3.746 3.865 1.00 0.27 C ATOM 1411 O LYS A 84 -4.967 4.101 5.032 1.00 0.23 O ATOM 1412 CB LYS A 84 -3.232 3.802 2.198 1.00 0.56 C ATOM 1413 CG LYS A 84 -2.437 3.067 3.270 1.00 0.47 C ATOM 1414 CD LYS A 84 -0.944 3.315 3.129 1.00 0.91 C ATOM 1415 CE LYS A 84 -0.338 2.476 2.017 1.00 1.17 C ATOM 1416 NZ LYS A 84 1.046 2.915 1.683 1.00 1.63 N ATOM 0 H LYS A 84 -3.744 6.010 3.970 1.00 0.28 H new ATOM 0 HA LYS A 84 -5.239 4.533 1.901 1.00 0.37 H new ATOM 0 HB2 LYS A 84 -3.517 3.089 1.424 1.00 0.56 H new ATOM 0 HB3 LYS A 84 -2.583 4.541 1.727 1.00 0.56 H new ATOM 0 HG2 LYS A 84 -2.769 3.392 4.256 1.00 0.47 H new ATOM 0 HG3 LYS A 84 -2.637 1.998 3.203 1.00 0.47 H new ATOM 0 HD2 LYS A 84 -0.768 4.371 2.925 1.00 0.91 H new ATOM 0 HD3 LYS A 84 -0.446 3.085 4.071 1.00 0.91 H new ATOM 0 HE2 LYS A 84 -0.324 1.429 2.319 1.00 1.17 H new ATOM 0 HE3 LYS A 84 -0.965 2.543 1.128 1.00 1.17 H new ATOM 0 HZ1 LYS A 84 1.425 2.318 0.920 1.00 1.63 H new ATOM 0 HZ2 LYS A 84 1.030 3.907 1.371 1.00 1.63 H new ATOM 0 HZ3 LYS A 84 1.651 2.827 2.524 1.00 1.63 H new ATOM 1430 N HIS A 85 -5.852 2.681 3.523 1.00 0.28 N ATOM 1431 CA HIS A 85 -6.497 1.829 4.511 1.00 0.22 C ATOM 1432 C HIS A 85 -5.639 0.597 4.780 1.00 0.22 C ATOM 1433 O HIS A 85 -4.689 0.324 4.047 1.00 0.27 O ATOM 1434 CB HIS A 85 -7.888 1.424 4.030 1.00 0.28 C ATOM 1435 CG HIS A 85 -8.790 2.596 3.799 1.00 0.31 C ATOM 1436 ND1 HIS A 85 -10.065 2.682 4.315 1.00 0.41 N ATOM 1437 CD2 HIS A 85 -8.583 3.746 3.117 1.00 0.37 C ATOM 1438 CE1 HIS A 85 -10.610 3.829 3.947 1.00 0.50 C ATOM 1439 NE2 HIS A 85 -9.730 4.492 3.222 1.00 0.48 N ATOM 0 H HIS A 85 -6.001 2.387 2.558 1.00 0.28 H new ATOM 0 HA HIS A 85 -6.605 2.385 5.443 1.00 0.22 H new ATOM 0 HB2 HIS A 85 -7.795 0.856 3.105 1.00 0.28 H new ATOM 0 HB3 HIS A 85 -8.343 0.762 4.767 1.00 0.28 H new ATOM 0 HD1 HIS A 85 -10.517 1.972 4.891 1.00 0.41 H new ATOM 0 HD2 HIS A 85 -7.683 4.025 2.589 1.00 0.37 H new ATOM 0 HE1 HIS A 85 -11.605 4.165 4.197 1.00 0.50 H new ATOM 1448 N TYR A 86 -5.928 -0.102 5.872 1.00 0.22 N ATOM 1449 CA TYR A 86 -5.100 -1.231 6.287 1.00 0.26 C ATOM 1450 C TYR A 86 -5.858 -2.551 6.331 1.00 0.26 C ATOM 1451 O TYR A 86 -7.042 -2.602 6.655 1.00 0.30 O ATOM 1452 CB TYR A 86 -4.528 -0.950 7.670 1.00 0.36 C ATOM 1453 CG TYR A 86 -3.476 0.128 7.679 1.00 0.37 C ATOM 1454 CD1 TYR A 86 -2.325 0.001 6.919 1.00 0.52 C ATOM 1455 CD2 TYR A 86 -3.642 1.277 8.438 1.00 0.64 C ATOM 1456 CE1 TYR A 86 -1.362 0.988 6.918 1.00 0.53 C ATOM 1457 CE2 TYR A 86 -2.686 2.268 8.447 1.00 0.72 C ATOM 1458 CZ TYR A 86 -1.545 2.121 7.683 1.00 0.48 C ATOM 1459 OH TYR A 86 -0.586 3.108 7.686 1.00 0.57 O ATOM 0 H TYR A 86 -6.722 0.090 6.482 1.00 0.22 H new ATOM 0 HA TYR A 86 -4.312 -1.335 5.541 1.00 0.26 H new ATOM 0 HB2 TYR A 86 -5.339 -0.660 8.338 1.00 0.36 H new ATOM 0 HB3 TYR A 86 -4.099 -1.869 8.070 1.00 0.36 H new ATOM 0 HD1 TYR A 86 -2.180 -0.885 6.318 1.00 0.52 H new ATOM 0 HD2 TYR A 86 -4.536 1.396 9.032 1.00 0.64 H new ATOM 0 HE1 TYR A 86 -0.469 0.874 6.321 1.00 0.53 H new ATOM 0 HE2 TYR A 86 -2.828 3.154 9.048 1.00 0.72 H new ATOM 0 HH TYR A 86 -0.869 3.838 8.276 1.00 0.57 H new ATOM 1469 N ASN A 87 -5.120 -3.623 6.067 1.00 0.27 N ATOM 1470 CA ASN A 87 -5.651 -4.978 6.132 1.00 0.27 C ATOM 1471 C ASN A 87 -4.533 -5.946 6.516 1.00 0.32 C ATOM 1472 O ASN A 87 -4.158 -6.825 5.740 1.00 0.39 O ATOM 1473 CB ASN A 87 -6.266 -5.382 4.792 1.00 0.26 C ATOM 1474 CG ASN A 87 -7.492 -6.258 4.960 1.00 0.39 C ATOM 1475 OD1 ASN A 87 -8.608 -5.846 4.652 1.00 1.27 O ATOM 1476 ND2 ASN A 87 -7.289 -7.474 5.454 1.00 1.00 N ATOM 0 H ASN A 87 -4.136 -3.576 5.802 1.00 0.27 H new ATOM 0 HA ASN A 87 -6.435 -5.014 6.889 1.00 0.27 H new ATOM 0 HB2 ASN A 87 -6.537 -4.485 4.235 1.00 0.26 H new ATOM 0 HB3 ASN A 87 -5.522 -5.913 4.199 1.00 0.26 H new ATOM 0 HD21 ASN A 87 -8.077 -8.107 5.591 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -6.345 -7.775 5.696 1.00 1.00 H new ATOM 1483 N LEU A 88 -3.974 -5.737 7.706 1.00 0.36 N ATOM 1484 CA LEU A 88 -2.853 -6.542 8.190 1.00 0.43 C ATOM 1485 C LEU A 88 -3.345 -7.804 8.891 1.00 0.49 C ATOM 1486 O LEU A 88 -4.421 -7.815 9.489 1.00 0.52 O ATOM 1487 CB LEU A 88 -1.946 -5.745 9.148 1.00 0.53 C ATOM 1488 CG LEU A 88 -2.051 -4.209 9.102 1.00 0.62 C ATOM 1489 CD1 LEU A 88 -2.181 -3.702 7.679 1.00 1.56 C ATOM 1490 CD2 LEU A 88 -3.208 -3.720 9.961 1.00 1.21 C ATOM 0 H LEU A 88 -4.280 -5.013 8.356 1.00 0.36 H new ATOM 0 HA LEU A 88 -2.268 -6.822 7.314 1.00 0.43 H new ATOM 0 HB2 LEU A 88 -2.163 -6.068 10.166 1.00 0.53 H new ATOM 0 HB3 LEU A 88 -0.912 -6.019 8.940 1.00 0.53 H new ATOM 0 HG LEU A 88 -1.126 -3.803 9.511 1.00 0.62 H new ATOM 0 HD11 LEU A 88 -2.253 -2.614 7.685 1.00 1.56 H new ATOM 0 HD12 LEU A 88 -1.306 -4.005 7.104 1.00 1.56 H new ATOM 0 HD13 LEU A 88 -3.078 -4.122 7.224 1.00 1.56 H new ATOM 0 HD21 LEU A 88 -3.262 -2.632 9.913 1.00 1.21 H new ATOM 0 HD22 LEU A 88 -4.141 -4.147 9.592 1.00 1.21 H new ATOM 0 HD23 LEU A 88 -3.051 -4.030 10.994 1.00 1.21 H new ATOM 1502 N PHE A 89 -2.562 -8.875 8.791 1.00 0.57 N ATOM 1503 CA PHE A 89 -2.916 -10.141 9.421 1.00 0.67 C ATOM 1504 C PHE A 89 -2.159 -10.328 10.732 1.00 1.02 C ATOM 1505 O PHE A 89 -1.639 -11.440 10.962 1.00 1.77 O ATOM 1506 CB PHE A 89 -2.618 -11.307 8.475 1.00 1.01 C ATOM 1507 CG PHE A 89 -3.503 -11.337 7.262 1.00 0.71 C ATOM 1508 CD1 PHE A 89 -3.247 -10.509 6.181 1.00 1.00 C ATOM 1509 CD2 PHE A 89 -4.593 -12.189 7.205 1.00 1.05 C ATOM 1510 CE1 PHE A 89 -4.060 -10.533 5.064 1.00 1.03 C ATOM 1511 CE2 PHE A 89 -5.410 -12.219 6.091 1.00 1.19 C ATOM 1512 CZ PHE A 89 -5.143 -11.389 5.019 1.00 0.93 C ATOM 1513 OXT PHE A 89 -2.093 -9.360 11.518 1.00 1.45 O ATOM 0 H PHE A 89 -1.679 -8.890 8.280 1.00 0.57 H new ATOM 0 HA PHE A 89 -3.984 -10.123 9.639 1.00 0.67 H new ATOM 0 HB2 PHE A 89 -1.578 -11.247 8.154 1.00 1.01 H new ATOM 0 HB3 PHE A 89 -2.730 -12.244 9.020 1.00 1.01 H new ATOM 0 HD1 PHE A 89 -2.402 -9.837 6.212 1.00 1.00 H new ATOM 0 HD2 PHE A 89 -4.807 -12.838 8.041 1.00 1.05 H new ATOM 0 HE1 PHE A 89 -3.849 -9.883 4.227 1.00 1.03 H new ATOM 0 HE2 PHE A 89 -6.256 -12.890 6.058 1.00 1.19 H new ATOM 0 HZ PHE A 89 -5.780 -11.410 4.147 1.00 0.93 H new