USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 372 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 84 GLN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 ASN : amide:sc= 1.58 K(o=1.6,f=-9.2!) USER MOD Single : A 89 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0.0726 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.267 USER MOD Single : A 97 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0456) USER MOD Single : A 100 ASN : amide:sc= -0.169 K(o=-0.17,f=-1.2) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 118 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -1.090 5.426 9.273 1.00 1.00 N ATOM 2 CA ALA A 79 0.233 5.263 8.612 1.00 1.00 C ATOM 3 C ALA A 79 0.424 6.269 7.476 1.00 1.00 C ATOM 4 O ALA A 79 -0.533 6.860 6.995 1.00 1.00 O ATOM 5 CB ALA A 79 0.377 3.811 8.108 1.00 1.00 C ATOM 0 HA ALA A 79 1.017 5.465 9.342 1.00 1.00 H new ATOM 0 HB1 ALA A 79 1.346 3.689 7.623 1.00 1.00 H new ATOM 0 HB2 ALA A 79 0.304 3.124 8.951 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -0.417 3.594 7.393 1.00 1.00 H new ATOM 11 N ARG A 80 1.672 6.450 7.024 1.00 1.00 N ATOM 12 CA ARG A 80 2.109 7.215 5.823 1.00 1.00 C ATOM 13 C ARG A 80 1.507 6.669 4.502 1.00 1.00 C ATOM 14 O ARG A 80 2.214 6.152 3.642 1.00 1.00 O ATOM 15 CB ARG A 80 3.654 7.302 5.790 1.00 1.00 C ATOM 16 CG ARG A 80 4.205 8.162 6.942 1.00 1.00 C ATOM 17 CD ARG A 80 4.118 9.671 6.665 1.00 1.00 C ATOM 18 NE ARG A 80 4.303 10.467 7.896 1.00 1.00 N ATOM 19 CZ ARG A 80 3.381 10.829 8.771 1.00 1.00 C ATOM 20 NH1 ARG A 80 2.169 10.351 8.789 1.00 1.00 N ATOM 21 NH2 ARG A 80 3.647 11.719 9.667 1.00 1.00 N ATOM 0 H ARG A 80 2.468 6.041 7.515 1.00 1.00 H new ATOM 0 HA ARG A 80 1.713 8.227 5.906 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.076 6.299 5.852 1.00 1.00 H new ATOM 0 HB3 ARG A 80 3.974 7.724 4.837 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.653 7.934 7.854 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.245 7.892 7.123 1.00 1.00 H new ATOM 0 HD2 ARG A 80 4.877 9.951 5.934 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.149 9.904 6.224 1.00 1.00 H new ATOM 0 HE ARG A 80 5.255 10.774 8.094 1.00 1.00 H new ATOM 0 HH11 ARG A 80 1.885 9.655 8.100 1.00 1.00 H new ATOM 0 HH12 ARG A 80 1.504 10.673 9.492 1.00 1.00 H new ATOM 0 HH21 ARG A 80 4.572 12.147 9.702 1.00 1.00 H new ATOM 0 HH22 ARG A 80 2.932 11.995 10.340 1.00 1.00 H new ATOM 35 N LYS A 81 0.178 6.746 4.380 1.00 1.00 N ATOM 36 CA LYS A 81 -0.665 6.348 3.257 1.00 1.00 C ATOM 37 C LYS A 81 -0.184 6.944 1.943 1.00 1.00 C ATOM 38 O LYS A 81 0.136 8.126 1.825 1.00 1.00 O ATOM 39 CB LYS A 81 -2.098 6.841 3.530 1.00 1.00 C ATOM 40 CG LYS A 81 -2.880 6.018 4.574 1.00 1.00 C ATOM 41 CD LYS A 81 -3.692 6.819 5.604 1.00 1.00 C ATOM 42 CE LYS A 81 -4.391 8.052 5.024 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.309 8.688 6.013 1.00 1.00 N ATOM 0 H LYS A 81 -0.385 7.126 5.141 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.624 5.263 3.166 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.052 7.877 3.866 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.654 6.834 2.592 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.561 5.352 4.044 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -2.172 5.387 5.112 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -4.442 6.165 6.049 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -3.028 7.135 6.408 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -3.642 8.777 4.705 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -4.956 7.765 4.137 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.762 9.519 5.582 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -6.039 8.004 6.299 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -4.767 8.985 6.849 1.00 1.00 H new ATOM 57 N VAL A 82 -0.186 6.072 0.951 1.00 1.00 N ATOM 58 CA VAL A 82 0.016 6.400 -0.456 1.00 1.00 C ATOM 59 C VAL A 82 -1.239 7.041 -1.045 1.00 1.00 C ATOM 60 O VAL A 82 -2.354 6.550 -0.864 1.00 1.00 O ATOM 61 CB VAL A 82 0.320 5.119 -1.261 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.438 5.384 -2.771 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.593 4.443 -0.757 1.00 1.00 C ATOM 0 H VAL A 82 -0.334 5.075 1.106 1.00 1.00 H new ATOM 0 HA VAL A 82 0.852 7.096 -0.519 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.529 4.453 -1.106 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.652 4.449 -3.289 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.500 5.798 -3.142 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.245 6.093 -2.954 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.783 3.543 -1.342 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.434 5.128 -0.861 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.471 4.175 0.292 1.00 1.00 H new ATOM 73 N LYS A 83 -1.056 8.114 -1.810 1.00 1.00 N ATOM 74 CA LYS A 83 -2.072 8.703 -2.662 1.00 1.00 C ATOM 75 C LYS A 83 -1.637 8.445 -4.095 1.00 1.00 C ATOM 76 O LYS A 83 -0.511 8.754 -4.490 1.00 1.00 O ATOM 77 CB LYS A 83 -2.250 10.207 -2.424 1.00 1.00 C ATOM 78 CG LYS A 83 -3.416 10.482 -1.471 1.00 1.00 C ATOM 79 CD LYS A 83 -3.542 11.995 -1.245 1.00 1.00 C ATOM 80 CE LYS A 83 -4.918 12.397 -0.696 1.00 1.00 C ATOM 81 NZ LYS A 83 -5.128 11.980 0.721 1.00 1.00 N ATOM 0 H LYS A 83 -0.166 8.610 -1.852 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.039 8.253 -2.439 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.332 10.623 -2.009 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.427 10.710 -3.375 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.342 10.087 -1.888 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.252 9.973 -0.521 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.768 12.320 -0.550 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.364 12.515 -2.186 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.030 13.479 -0.770 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -5.695 11.952 -1.318 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -6.073 12.279 1.034 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -5.050 10.945 0.794 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -4.407 12.424 1.324 1.00 1.00 H new ATOM 95 N GLN A 84 -2.511 7.798 -4.855 1.00 1.00 N ATOM 96 CA GLN A 84 -2.357 7.697 -6.287 1.00 1.00 C ATOM 97 C GLN A 84 -2.945 9.001 -6.820 1.00 1.00 C ATOM 98 O GLN A 84 -3.948 9.501 -6.307 1.00 1.00 O ATOM 99 CB GLN A 84 -3.055 6.437 -6.838 1.00 1.00 C ATOM 100 CG GLN A 84 -3.779 6.612 -8.175 1.00 1.00 C ATOM 101 CD GLN A 84 -4.401 5.302 -8.661 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.604 5.099 -8.585 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.621 4.359 -9.146 1.00 1.00 N ATOM 0 H GLN A 84 -3.342 7.332 -4.490 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.320 7.579 -6.600 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.309 5.650 -6.950 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.776 6.090 -6.098 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.558 7.367 -8.070 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -3.077 6.980 -8.923 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.615 4.515 -9.215 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -4.022 3.473 -9.453 1.00 1.00 H new ATOM 112 N TYR A 85 -2.352 9.503 -7.885 1.00 1.00 N ATOM 113 CA TYR A 85 -2.858 10.650 -8.628 1.00 1.00 C ATOM 114 C TYR A 85 -2.945 10.247 -10.102 1.00 1.00 C ATOM 115 O TYR A 85 -2.043 9.578 -10.600 1.00 1.00 O ATOM 116 CB TYR A 85 -1.922 11.850 -8.414 1.00 1.00 C ATOM 117 CG TYR A 85 -1.703 12.274 -6.973 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.626 13.145 -6.363 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.570 11.839 -6.260 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.412 13.605 -5.050 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.346 12.292 -4.946 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.266 13.180 -4.341 1.00 1.00 C ATOM 123 OH TYR A 85 -1.078 13.627 -3.073 1.00 1.00 O ATOM 0 H TYR A 85 -1.488 9.121 -8.269 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.848 10.947 -8.282 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.953 11.613 -8.853 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.322 12.701 -8.965 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.504 13.462 -6.906 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.128 11.157 -6.722 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -3.119 14.278 -4.588 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.526 11.962 -4.401 1.00 1.00 H new ATOM 0 HH TYR A 85 -0.249 13.249 -2.713 1.00 1.00 H new ATOM 133 N LYS A 86 -3.998 10.664 -10.805 1.00 1.00 N ATOM 134 CA LYS A 86 -4.203 10.392 -12.238 1.00 1.00 C ATOM 135 C LYS A 86 -4.576 11.683 -12.959 1.00 1.00 C ATOM 136 O LYS A 86 -5.457 12.402 -12.503 1.00 1.00 O ATOM 137 CB LYS A 86 -5.285 9.308 -12.397 1.00 1.00 C ATOM 138 CG LYS A 86 -5.692 9.084 -13.864 1.00 1.00 C ATOM 139 CD LYS A 86 -6.512 7.795 -14.003 1.00 1.00 C ATOM 140 CE LYS A 86 -6.817 7.519 -15.482 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.661 6.300 -15.656 1.00 1.00 N ATOM 0 H LYS A 86 -4.751 11.212 -10.390 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.283 10.020 -12.690 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.918 8.371 -11.979 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.165 9.592 -11.820 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.275 9.933 -14.219 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.801 9.025 -14.490 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.962 6.957 -13.575 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.443 7.885 -13.443 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.328 8.379 -15.914 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.882 7.395 -16.029 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.845 6.147 -16.668 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -7.163 5.474 -15.266 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.563 6.428 -15.155 1.00 1.00 H new ATOM 155 N ASN A 87 -3.913 11.975 -14.070 1.00 1.00 N ATOM 156 CA ASN A 87 -4.073 13.239 -14.784 1.00 1.00 C ATOM 157 C ASN A 87 -5.070 13.113 -15.955 1.00 1.00 C ATOM 158 O ASN A 87 -4.735 12.493 -16.967 1.00 1.00 O ATOM 159 CB ASN A 87 -2.683 13.696 -15.233 1.00 1.00 C ATOM 160 CG ASN A 87 -2.687 15.081 -15.844 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.651 15.538 -16.440 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.616 15.814 -15.685 1.00 1.00 N ATOM 0 H ASN A 87 -3.245 11.339 -14.505 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.506 13.994 -14.128 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -2.008 13.684 -14.377 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.289 12.985 -15.959 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.588 16.763 -16.058 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.809 15.437 -15.188 1.00 1.00 H new ATOM 169 N PRO A 88 -6.271 13.723 -15.878 1.00 1.00 N ATOM 170 CA PRO A 88 -7.285 13.655 -16.936 1.00 1.00 C ATOM 171 C PRO A 88 -6.872 14.337 -18.256 1.00 1.00 C ATOM 172 O PRO A 88 -7.490 14.076 -19.291 1.00 1.00 O ATOM 173 CB PRO A 88 -8.553 14.268 -16.326 1.00 1.00 C ATOM 174 CG PRO A 88 -8.034 15.183 -15.219 1.00 1.00 C ATOM 175 CD PRO A 88 -6.778 14.472 -14.739 1.00 1.00 C ATOM 0 HA PRO A 88 -7.440 12.620 -17.242 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -9.122 14.826 -17.069 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.215 13.499 -15.929 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -7.812 16.182 -15.594 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.763 15.298 -14.417 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.037 15.189 -14.384 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -7.003 13.807 -13.905 1.00 1.00 H new ATOM 183 N HIS A 89 -5.827 15.180 -18.256 1.00 1.00 N ATOM 184 CA HIS A 89 -5.302 15.867 -19.452 1.00 1.00 C ATOM 185 C HIS A 89 -4.228 15.077 -20.220 1.00 1.00 C ATOM 186 O HIS A 89 -3.980 15.386 -21.386 1.00 1.00 O ATOM 187 CB HIS A 89 -4.770 17.253 -19.052 1.00 1.00 C ATOM 188 CG HIS A 89 -5.788 18.093 -18.317 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.844 18.778 -18.891 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.844 18.292 -16.964 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.531 19.389 -17.904 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.937 19.111 -16.725 1.00 1.00 N ATOM 0 H HIS A 89 -5.311 15.409 -17.407 1.00 1.00 H new ATOM 0 HA HIS A 89 -6.138 15.961 -20.146 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.889 17.129 -18.423 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.449 17.784 -19.948 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -5.167 17.889 -16.225 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.412 20.000 -18.036 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.241 19.447 -15.811 1.00 1.00 H new ATOM 201 N THR A 90 -3.608 14.062 -19.604 1.00 1.00 N ATOM 202 CA THR A 90 -2.485 13.292 -20.197 1.00 1.00 C ATOM 203 C THR A 90 -2.662 11.770 -20.147 1.00 1.00 C ATOM 204 O THR A 90 -2.051 11.061 -20.951 1.00 1.00 O ATOM 205 CB THR A 90 -1.160 13.624 -19.497 1.00 1.00 C ATOM 206 OG1 THR A 90 -1.196 13.130 -18.178 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.885 15.118 -19.379 1.00 1.00 C ATOM 0 H THR A 90 -3.868 13.742 -18.671 1.00 1.00 H new ATOM 0 HA THR A 90 -2.475 13.596 -21.244 1.00 1.00 H new ATOM 0 HB THR A 90 -0.382 13.169 -20.110 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.351 13.338 -17.728 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.068 15.274 -18.874 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.845 15.560 -20.374 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.682 15.590 -18.804 1.00 1.00 H new ATOM 215 N GLY A 91 -3.487 11.252 -19.229 1.00 1.00 N ATOM 216 CA GLY A 91 -3.638 9.818 -18.968 1.00 1.00 C ATOM 217 C GLY A 91 -2.500 9.201 -18.136 1.00 1.00 C ATOM 218 O GLY A 91 -2.459 7.980 -17.978 1.00 1.00 O ATOM 0 H GLY A 91 -4.080 11.832 -18.635 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.582 9.653 -18.449 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.702 9.292 -19.921 1.00 1.00 H new ATOM 222 N GLU A 92 -1.570 10.005 -17.602 1.00 1.00 N ATOM 223 CA GLU A 92 -0.532 9.550 -16.692 1.00 1.00 C ATOM 224 C GLU A 92 -1.091 9.360 -15.284 1.00 1.00 C ATOM 225 O GLU A 92 -2.068 9.982 -14.862 1.00 1.00 O ATOM 226 CB GLU A 92 0.639 10.542 -16.631 1.00 1.00 C ATOM 227 CG GLU A 92 1.592 10.399 -17.816 1.00 1.00 C ATOM 228 CD GLU A 92 2.599 9.245 -17.618 1.00 1.00 C ATOM 229 OE1 GLU A 92 2.202 8.058 -17.702 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.802 9.520 -17.389 1.00 1.00 O ATOM 0 H GLU A 92 -1.525 11.005 -17.799 1.00 1.00 H new ATOM 0 HA GLU A 92 -0.169 8.597 -17.076 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.248 11.559 -16.605 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.192 10.389 -15.704 1.00 1.00 H new ATOM 0 HG2 GLU A 92 1.016 10.224 -18.725 1.00 1.00 H new ATOM 0 HG3 GLU A 92 2.136 11.333 -17.958 1.00 1.00 H new ATOM 237 N VAL A 93 -0.398 8.510 -14.547 1.00 1.00 N ATOM 238 CA VAL A 93 -0.669 8.133 -13.159 1.00 1.00 C ATOM 239 C VAL A 93 0.640 8.115 -12.366 1.00 1.00 C ATOM 240 O VAL A 93 1.726 7.882 -12.902 1.00 1.00 O ATOM 241 CB VAL A 93 -1.355 6.759 -13.108 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.863 6.364 -11.705 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.559 6.700 -14.065 1.00 1.00 C ATOM 0 H VAL A 93 0.422 8.031 -14.920 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.340 8.866 -12.710 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.576 6.057 -13.405 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.334 5.382 -11.752 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -1.024 6.331 -11.010 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.590 7.100 -11.361 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -3.023 5.715 -14.006 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.286 7.461 -13.782 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.222 6.881 -15.086 1.00 1.00 H new ATOM 253 N ILE A 94 0.507 8.332 -11.065 1.00 1.00 N ATOM 254 CA ILE A 94 1.558 8.320 -10.044 1.00 1.00 C ATOM 255 C ILE A 94 0.996 7.728 -8.751 1.00 1.00 C ATOM 256 O ILE A 94 -0.216 7.647 -8.562 1.00 1.00 O ATOM 257 CB ILE A 94 2.116 9.731 -9.710 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.532 10.899 -10.532 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.653 9.725 -9.778 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.926 12.259 -9.958 1.00 1.00 C ATOM 0 H ILE A 94 -0.406 8.537 -10.660 1.00 1.00 H new ATOM 0 HA ILE A 94 2.374 7.725 -10.453 1.00 1.00 H new ATOM 0 HB ILE A 94 1.780 9.930 -8.692 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.880 10.826 -11.562 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.445 10.817 -10.556 1.00 1.00 H new ATOM 0 HG21 ILE A 94 4.032 10.720 -9.542 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.046 9.007 -9.058 1.00 1.00 H new ATOM 0 HG23 ILE A 94 3.972 9.444 -10.782 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.493 13.051 -10.569 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.555 12.344 -8.937 1.00 1.00 H new ATOM 0 HD13 ILE A 94 3.012 12.353 -9.959 1.00 1.00 H new ATOM 272 N GLU A 95 1.903 7.425 -7.830 1.00 1.00 N ATOM 273 CA GLU A 95 1.670 6.979 -6.455 1.00 1.00 C ATOM 274 C GLU A 95 2.789 7.515 -5.552 1.00 1.00 C ATOM 275 O GLU A 95 3.967 7.236 -5.786 1.00 1.00 O ATOM 276 CB GLU A 95 1.695 5.448 -6.403 1.00 1.00 C ATOM 277 CG GLU A 95 0.357 4.831 -6.805 1.00 1.00 C ATOM 278 CD GLU A 95 0.446 3.296 -6.912 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.790 2.621 -5.910 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.170 2.750 -8.008 1.00 1.00 O ATOM 0 H GLU A 95 2.900 7.489 -8.038 1.00 1.00 H new ATOM 0 HA GLU A 95 0.702 7.349 -6.116 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.477 5.077 -7.066 1.00 1.00 H new ATOM 0 HB3 GLU A 95 1.953 5.125 -5.394 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.403 5.101 -6.072 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.038 5.245 -7.762 1.00 1.00 H new ATOM 287 N THR A 96 2.429 8.285 -4.525 1.00 1.00 N ATOM 288 CA THR A 96 3.389 8.891 -3.579 1.00 1.00 C ATOM 289 C THR A 96 2.762 8.975 -2.180 1.00 1.00 C ATOM 290 O THR A 96 1.540 9.063 -2.056 1.00 1.00 O ATOM 291 CB THR A 96 3.894 10.284 -4.048 1.00 1.00 C ATOM 292 OG1 THR A 96 3.320 11.334 -3.296 1.00 1.00 O ATOM 293 CG2 THR A 96 3.616 10.644 -5.517 1.00 1.00 C ATOM 0 H THR A 96 1.457 8.513 -4.318 1.00 1.00 H new ATOM 0 HA THR A 96 4.266 8.244 -3.542 1.00 1.00 H new ATOM 0 HB THR A 96 4.970 10.189 -3.905 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.663 12.193 -3.619 1.00 1.00 H new ATOM 0 HG21 THR A 96 4.013 11.637 -5.730 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.097 9.914 -6.168 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.541 10.637 -5.696 1.00 1.00 H new ATOM 301 N LYS A 97 3.563 8.942 -1.111 1.00 1.00 N ATOM 302 CA LYS A 97 3.079 9.132 0.275 1.00 1.00 C ATOM 303 C LYS A 97 3.153 10.608 0.719 1.00 1.00 C ATOM 304 O LYS A 97 2.966 10.913 1.901 1.00 1.00 O ATOM 305 CB LYS A 97 3.878 8.234 1.235 1.00 1.00 C ATOM 306 CG LYS A 97 3.953 6.749 0.826 1.00 1.00 C ATOM 307 CD LYS A 97 5.015 5.982 1.633 1.00 1.00 C ATOM 308 CE LYS A 97 5.405 4.641 0.994 1.00 1.00 C ATOM 309 NZ LYS A 97 6.206 4.825 -0.253 1.00 1.00 N ATOM 0 H LYS A 97 4.569 8.783 -1.174 1.00 1.00 H new ATOM 0 HA LYS A 97 2.028 8.845 0.304 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.892 8.625 1.315 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.431 8.300 2.227 1.00 1.00 H new ATOM 0 HG2 LYS A 97 2.979 6.283 0.973 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.183 6.677 -0.237 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.905 6.603 1.733 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.638 5.802 2.640 1.00 1.00 H new ATOM 0 HE2 LYS A 97 5.979 4.052 1.710 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.503 4.073 0.765 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.576 3.905 -0.567 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.602 5.227 -0.998 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.999 5.471 -0.064 1.00 1.00 H new ATOM 323 N GLY A 98 3.469 11.503 -0.219 1.00 1.00 N ATOM 324 CA GLY A 98 3.721 12.926 -0.017 1.00 1.00 C ATOM 325 C GLY A 98 5.018 13.414 -0.671 1.00 1.00 C ATOM 326 O GLY A 98 5.630 12.725 -1.491 1.00 1.00 O ATOM 0 H GLY A 98 3.561 11.234 -1.199 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.883 13.496 -0.419 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.763 13.132 1.053 1.00 1.00 H new ATOM 330 N GLY A 99 5.428 14.616 -0.270 1.00 1.00 N ATOM 331 CA GLY A 99 6.725 15.207 -0.579 1.00 1.00 C ATOM 332 C GLY A 99 6.932 15.739 -2.004 1.00 1.00 C ATOM 333 O GLY A 99 6.148 15.525 -2.932 1.00 1.00 O ATOM 0 H GLY A 99 4.843 15.226 0.300 1.00 1.00 H new ATOM 0 HA2 GLY A 99 6.896 16.029 0.116 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.493 14.458 -0.383 1.00 1.00 H new ATOM 337 N ASN A 100 8.054 16.442 -2.156 1.00 1.00 N ATOM 338 CA ASN A 100 8.658 16.899 -3.402 1.00 1.00 C ATOM 339 C ASN A 100 8.934 15.675 -4.307 1.00 1.00 C ATOM 340 O ASN A 100 9.890 14.926 -4.091 1.00 1.00 O ATOM 341 CB ASN A 100 9.913 17.705 -2.989 1.00 1.00 C ATOM 342 CG ASN A 100 11.003 17.901 -4.031 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.828 17.719 -5.231 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.170 18.298 -3.568 1.00 1.00 N ATOM 0 H ASN A 100 8.605 16.728 -1.347 1.00 1.00 H new ATOM 0 HA ASN A 100 8.018 17.549 -3.999 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.585 18.690 -2.658 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.359 17.211 -2.126 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.946 18.459 -4.211 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.298 18.445 -2.567 1.00 1.00 H new ATOM 351 N HIS A 101 8.051 15.442 -5.290 1.00 1.00 N ATOM 352 CA HIS A 101 8.142 14.358 -6.285 1.00 1.00 C ATOM 353 C HIS A 101 7.942 14.931 -7.698 1.00 1.00 C ATOM 354 O HIS A 101 6.942 15.607 -7.933 1.00 1.00 O ATOM 355 CB HIS A 101 7.127 13.264 -5.901 1.00 1.00 C ATOM 356 CG HIS A 101 7.327 11.970 -6.652 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.296 11.013 -6.394 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.587 11.533 -7.717 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.145 10.016 -7.287 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.117 10.312 -8.105 1.00 1.00 N ATOM 0 H HIS A 101 7.223 16.023 -5.420 1.00 1.00 H new ATOM 0 HA HIS A 101 9.129 13.896 -6.291 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.201 13.070 -4.831 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.119 13.632 -6.089 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.749 12.043 -8.169 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.751 9.123 -7.339 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.785 9.736 -8.878 1.00 1.00 H new ATOM 369 N LYS A 102 8.856 14.647 -8.640 1.00 1.00 N ATOM 370 CA LYS A 102 8.944 15.295 -9.972 1.00 1.00 C ATOM 371 C LYS A 102 7.607 15.472 -10.708 1.00 1.00 C ATOM 372 O LYS A 102 7.132 16.598 -10.807 1.00 1.00 O ATOM 373 CB LYS A 102 10.012 14.584 -10.825 1.00 1.00 C ATOM 374 CG LYS A 102 10.429 15.425 -12.047 1.00 1.00 C ATOM 375 CD LYS A 102 11.333 16.637 -11.746 1.00 1.00 C ATOM 376 CE LYS A 102 12.681 16.296 -11.086 1.00 1.00 C ATOM 377 NZ LYS A 102 13.576 15.507 -11.979 1.00 1.00 N ATOM 0 H LYS A 102 9.578 13.941 -8.498 1.00 1.00 H new ATOM 0 HA LYS A 102 9.255 16.325 -9.794 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.888 14.378 -10.211 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.626 13.622 -11.162 1.00 1.00 H new ATOM 0 HG2 LYS A 102 10.946 14.775 -12.753 1.00 1.00 H new ATOM 0 HG3 LYS A 102 9.527 15.782 -12.544 1.00 1.00 H new ATOM 0 HD2 LYS A 102 11.526 17.167 -12.678 1.00 1.00 H new ATOM 0 HD3 LYS A 102 10.790 17.323 -11.096 1.00 1.00 H new ATOM 0 HE2 LYS A 102 13.184 17.219 -10.799 1.00 1.00 H new ATOM 0 HE3 LYS A 102 12.500 15.733 -10.170 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.469 15.305 -11.485 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 13.111 14.612 -12.234 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 13.774 16.052 -12.842 1.00 1.00 H new ATOM 391 N THR A 103 6.961 14.392 -11.153 1.00 1.00 N ATOM 392 CA THR A 103 5.727 14.475 -11.969 1.00 1.00 C ATOM 393 C THR A 103 4.598 15.202 -11.236 1.00 1.00 C ATOM 394 O THR A 103 3.930 16.062 -11.807 1.00 1.00 O ATOM 395 CB THR A 103 5.253 13.082 -12.416 1.00 1.00 C ATOM 396 OG1 THR A 103 6.315 12.409 -13.059 1.00 1.00 O ATOM 397 CG2 THR A 103 4.084 13.202 -13.393 1.00 1.00 C ATOM 0 H THR A 103 7.268 13.438 -10.965 1.00 1.00 H new ATOM 0 HA THR A 103 5.983 15.058 -12.854 1.00 1.00 H new ATOM 0 HB THR A 103 4.930 12.526 -11.536 1.00 1.00 H new ATOM 0 HG1 THR A 103 6.015 11.520 -13.343 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.762 12.207 -13.699 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.256 13.719 -12.908 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.400 13.767 -14.270 1.00 1.00 H new ATOM 405 N LEU A 104 4.438 14.918 -9.939 1.00 1.00 N ATOM 406 CA LEU A 104 3.440 15.555 -9.074 1.00 1.00 C ATOM 407 C LEU A 104 3.636 17.080 -9.013 1.00 1.00 C ATOM 408 O LEU A 104 2.664 17.835 -9.076 1.00 1.00 O ATOM 409 CB LEU A 104 3.530 14.877 -7.687 1.00 1.00 C ATOM 410 CG LEU A 104 2.500 15.333 -6.636 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.064 15.121 -7.115 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.698 14.535 -5.347 1.00 1.00 C ATOM 0 H LEU A 104 5.009 14.227 -9.453 1.00 1.00 H new ATOM 0 HA LEU A 104 2.436 15.418 -9.476 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.425 13.801 -7.825 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.528 15.051 -7.285 1.00 1.00 H new ATOM 0 HG LEU A 104 2.657 16.398 -6.466 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.370 15.456 -6.344 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.896 15.694 -8.027 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.900 14.062 -7.316 1.00 1.00 H new ATOM 0 HD21 LEU A 104 1.969 14.858 -4.604 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.561 13.473 -5.552 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.705 14.704 -4.965 1.00 1.00 H new ATOM 424 N LYS A 105 4.890 17.548 -8.975 1.00 1.00 N ATOM 425 CA LYS A 105 5.226 18.982 -9.016 1.00 1.00 C ATOM 426 C LYS A 105 4.947 19.622 -10.378 1.00 1.00 C ATOM 427 O LYS A 105 4.529 20.776 -10.409 1.00 1.00 O ATOM 428 CB LYS A 105 6.693 19.204 -8.599 1.00 1.00 C ATOM 429 CG LYS A 105 6.958 19.038 -7.087 1.00 1.00 C ATOM 430 CD LYS A 105 6.213 20.026 -6.166 1.00 1.00 C ATOM 431 CE LYS A 105 6.379 21.496 -6.595 1.00 1.00 C ATOM 432 NZ LYS A 105 5.751 22.429 -5.616 1.00 1.00 N ATOM 0 H LYS A 105 5.707 16.941 -8.915 1.00 1.00 H new ATOM 0 HA LYS A 105 4.571 19.479 -8.301 1.00 1.00 H new ATOM 0 HB2 LYS A 105 7.323 18.502 -9.145 1.00 1.00 H new ATOM 0 HB3 LYS A 105 6.996 20.207 -8.901 1.00 1.00 H new ATOM 0 HG2 LYS A 105 6.684 18.023 -6.798 1.00 1.00 H new ATOM 0 HG3 LYS A 105 8.029 19.142 -6.911 1.00 1.00 H new ATOM 0 HD2 LYS A 105 5.152 19.774 -6.156 1.00 1.00 H new ATOM 0 HD3 LYS A 105 6.578 19.908 -5.146 1.00 1.00 H new ATOM 0 HE2 LYS A 105 7.439 21.730 -6.692 1.00 1.00 H new ATOM 0 HE3 LYS A 105 5.929 21.642 -7.577 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 5.882 23.409 -5.937 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 4.734 22.222 -5.542 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 6.198 22.307 -4.685 1.00 1.00 H new ATOM 446 N GLU A 106 5.087 18.895 -11.486 1.00 1.00 N ATOM 447 CA GLU A 106 4.760 19.442 -12.810 1.00 1.00 C ATOM 448 C GLU A 106 3.262 19.648 -12.957 1.00 1.00 C ATOM 449 O GLU A 106 2.811 20.676 -13.445 1.00 1.00 O ATOM 450 CB GLU A 106 5.201 18.534 -13.959 1.00 1.00 C ATOM 451 CG GLU A 106 6.623 18.033 -13.807 1.00 1.00 C ATOM 452 CD GLU A 106 7.152 17.439 -15.126 1.00 1.00 C ATOM 453 OE1 GLU A 106 6.956 16.226 -15.379 1.00 1.00 O ATOM 454 OE2 GLU A 106 7.774 18.186 -15.922 1.00 1.00 O ATOM 0 H GLU A 106 5.422 17.932 -11.498 1.00 1.00 H new ATOM 0 HA GLU A 106 5.301 20.387 -12.870 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.526 17.681 -14.020 1.00 1.00 H new ATOM 0 HB3 GLU A 106 5.112 19.078 -14.899 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.268 18.853 -13.491 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.662 17.276 -13.023 1.00 1.00 H new ATOM 461 N TRP A 107 2.484 18.678 -12.489 1.00 1.00 N ATOM 462 CA TRP A 107 1.020 18.776 -12.532 1.00 1.00 C ATOM 463 C TRP A 107 0.481 19.964 -11.718 1.00 1.00 C ATOM 464 O TRP A 107 -0.440 20.656 -12.156 1.00 1.00 O ATOM 465 CB TRP A 107 0.384 17.467 -12.062 1.00 1.00 C ATOM 466 CG TRP A 107 0.624 16.229 -12.871 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.450 16.079 -13.935 1.00 1.00 C ATOM 468 CD2 TRP A 107 0.029 14.917 -12.647 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.399 14.774 -14.381 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.592 14.001 -13.582 1.00 1.00 C ATOM 471 CE3 TRP A 107 -0.926 14.406 -11.747 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.288 12.639 -13.576 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.296 13.048 -11.784 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.673 12.161 -12.677 1.00 1.00 C ATOM 0 H TRP A 107 2.837 17.815 -12.075 1.00 1.00 H new ATOM 0 HA TRP A 107 0.743 18.956 -13.571 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.733 17.274 -11.047 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.693 17.623 -12.005 1.00 1.00 H new ATOM 0 HD1 TRP A 107 2.056 16.861 -14.368 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.898 14.427 -15.200 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.380 15.063 -11.020 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.787 11.963 -14.255 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.066 12.685 -11.119 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -0.934 11.113 -12.670 1.00 1.00 H new ATOM 485 N LYS A 108 1.097 20.264 -10.566 1.00 1.00 N ATOM 486 CA LYS A 108 0.767 21.473 -9.785 1.00 1.00 C ATOM 487 C LYS A 108 1.140 22.762 -10.521 1.00 1.00 C ATOM 488 O LYS A 108 0.426 23.755 -10.403 1.00 1.00 O ATOM 489 CB LYS A 108 1.476 21.461 -8.427 1.00 1.00 C ATOM 490 CG LYS A 108 0.908 20.378 -7.507 1.00 1.00 C ATOM 491 CD LYS A 108 1.537 20.526 -6.125 1.00 1.00 C ATOM 492 CE LYS A 108 1.103 19.357 -5.240 1.00 1.00 C ATOM 493 NZ LYS A 108 1.590 19.538 -3.852 1.00 1.00 N ATOM 0 H LYS A 108 1.828 19.687 -10.151 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.313 21.455 -9.642 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.543 21.292 -8.574 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.370 22.436 -7.951 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.176 20.470 -7.440 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.119 19.389 -7.914 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.624 20.549 -6.209 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.232 21.470 -5.674 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.016 19.278 -5.241 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.491 18.423 -5.647 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.284 18.733 -3.269 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.629 19.590 -3.853 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.200 20.418 -3.459 1.00 1.00 H new ATOM 507 N ALA A 109 2.232 22.755 -11.294 1.00 1.00 N ATOM 508 CA ALA A 109 2.631 23.894 -12.108 1.00 1.00 C ATOM 509 C ALA A 109 1.644 24.125 -13.265 1.00 1.00 C ATOM 510 O ALA A 109 1.177 25.241 -13.509 1.00 1.00 O ATOM 511 CB ALA A 109 4.028 23.623 -12.681 1.00 1.00 C ATOM 0 H ALA A 109 2.861 21.955 -11.368 1.00 1.00 H new ATOM 0 HA ALA A 109 2.637 24.787 -11.483 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.340 24.469 -13.294 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.736 23.486 -11.864 1.00 1.00 H new ATOM 0 HB3 ALA A 109 4.002 22.722 -13.293 1.00 1.00 H new ATOM 517 N LYS A 110 1.339 23.031 -13.977 1.00 1.00 N ATOM 518 CA LYS A 110 0.609 23.007 -15.232 1.00 1.00 C ATOM 519 C LYS A 110 -0.900 23.250 -15.097 1.00 1.00 C ATOM 520 O LYS A 110 -1.487 23.884 -15.976 1.00 1.00 O ATOM 521 CB LYS A 110 0.888 21.676 -15.950 1.00 1.00 C ATOM 522 CG LYS A 110 2.288 21.650 -16.593 1.00 1.00 C ATOM 523 CD LYS A 110 2.619 20.298 -17.245 1.00 1.00 C ATOM 524 CE LYS A 110 1.843 20.054 -18.551 1.00 1.00 C ATOM 525 NZ LYS A 110 2.407 20.813 -19.705 1.00 1.00 N ATOM 0 H LYS A 110 1.613 22.098 -13.670 1.00 1.00 H new ATOM 0 HA LYS A 110 0.973 23.848 -15.823 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.800 20.855 -15.239 1.00 1.00 H new ATOM 0 HB3 LYS A 110 0.133 21.513 -16.719 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.352 22.436 -17.345 1.00 1.00 H new ATOM 0 HG3 LYS A 110 3.036 21.874 -15.833 1.00 1.00 H new ATOM 0 HD2 LYS A 110 3.688 20.252 -17.450 1.00 1.00 H new ATOM 0 HD3 LYS A 110 2.395 19.497 -16.541 1.00 1.00 H new ATOM 0 HE2 LYS A 110 1.854 18.989 -18.782 1.00 1.00 H new ATOM 0 HE3 LYS A 110 0.801 20.339 -18.408 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 1.848 20.613 -20.559 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.373 21.832 -19.500 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.394 20.524 -19.862 1.00 1.00 H new ATOM 539 N TRP A 111 -1.515 22.784 -14.000 1.00 1.00 N ATOM 540 CA TRP A 111 -2.973 22.878 -13.768 1.00 1.00 C ATOM 541 C TRP A 111 -3.347 23.392 -12.364 1.00 1.00 C ATOM 542 O TRP A 111 -4.154 24.319 -12.262 1.00 1.00 O ATOM 543 CB TRP A 111 -3.635 21.518 -14.051 1.00 1.00 C ATOM 544 CG TRP A 111 -3.448 20.996 -15.446 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.163 21.368 -16.534 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.456 20.048 -15.937 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.673 20.720 -17.657 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.606 19.904 -17.347 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.417 19.319 -15.328 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.775 19.068 -18.109 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.543 18.521 -16.091 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.736 18.369 -17.471 1.00 1.00 C ATOM 0 H TRP A 111 -1.014 22.326 -13.239 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.354 23.626 -14.463 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.237 20.785 -13.349 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.703 21.603 -13.852 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -4.989 22.064 -16.528 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -4.055 20.833 -18.596 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.288 19.373 -14.257 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -1.932 18.963 -19.172 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.284 18.021 -15.608 1.00 1.00 H new ATOM 0 HH2 TRP A 111 -0.090 17.718 -18.041 1.00 1.00 H new ATOM 563 N GLY A 112 -2.748 22.848 -11.293 1.00 1.00 N ATOM 564 CA GLY A 112 -2.859 23.396 -9.927 1.00 1.00 C ATOM 565 C GLY A 112 -2.990 22.339 -8.822 1.00 1.00 C ATOM 566 O GLY A 112 -3.523 21.259 -9.068 1.00 1.00 O ATOM 0 H GLY A 112 -2.169 22.010 -11.348 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -1.981 24.008 -9.723 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.725 24.056 -9.884 1.00 1.00 H new ATOM 570 N PRO A 113 -2.575 22.632 -7.572 1.00 1.00 N ATOM 571 CA PRO A 113 -2.684 21.691 -6.451 1.00 1.00 C ATOM 572 C PRO A 113 -4.127 21.290 -6.117 1.00 1.00 C ATOM 573 O PRO A 113 -4.380 20.133 -5.798 1.00 1.00 O ATOM 574 CB PRO A 113 -1.980 22.352 -5.264 1.00 1.00 C ATOM 575 CG PRO A 113 -1.948 23.839 -5.620 1.00 1.00 C ATOM 576 CD PRO A 113 -1.913 23.860 -7.145 1.00 1.00 C ATOM 0 HA PRO A 113 -2.211 20.746 -6.718 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.521 22.178 -4.334 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -0.974 21.955 -5.127 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.825 24.359 -5.235 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -1.073 24.331 -5.195 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.427 24.738 -7.536 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.888 23.900 -7.513 1.00 1.00 H new ATOM 584 N GLU A 114 -5.093 22.203 -6.266 1.00 1.00 N ATOM 585 CA GLU A 114 -6.512 21.928 -6.010 1.00 1.00 C ATOM 586 C GLU A 114 -7.036 20.828 -6.935 1.00 1.00 C ATOM 587 O GLU A 114 -7.698 19.879 -6.511 1.00 1.00 O ATOM 588 CB GLU A 114 -7.350 23.184 -6.267 1.00 1.00 C ATOM 589 CG GLU A 114 -6.774 24.454 -5.638 1.00 1.00 C ATOM 590 CD GLU A 114 -7.773 25.625 -5.736 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.759 26.359 -6.755 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.576 25.827 -4.792 1.00 1.00 O ATOM 0 H GLU A 114 -4.912 23.160 -6.570 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.597 21.611 -4.970 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.442 23.333 -7.343 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.356 23.023 -5.880 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.530 24.267 -4.592 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.844 24.722 -6.139 1.00 1.00 H new ATOM 599 N ALA A 115 -6.672 20.965 -8.210 1.00 1.00 N ATOM 600 CA ALA A 115 -6.963 20.008 -9.263 1.00 1.00 C ATOM 601 C ALA A 115 -6.331 18.655 -8.921 1.00 1.00 C ATOM 602 O ALA A 115 -7.010 17.636 -8.803 1.00 1.00 O ATOM 603 CB ALA A 115 -6.407 20.554 -10.584 1.00 1.00 C ATOM 0 H ALA A 115 -6.149 21.775 -8.543 1.00 1.00 H new ATOM 0 HA ALA A 115 -8.039 19.863 -9.359 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.617 19.847 -11.387 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.879 21.510 -10.810 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.330 20.693 -10.495 1.00 1.00 H new ATOM 609 N VAL A 116 -5.019 18.686 -8.698 1.00 1.00 N ATOM 610 CA VAL A 116 -4.174 17.525 -8.475 1.00 1.00 C ATOM 611 C VAL A 116 -4.642 16.693 -7.278 1.00 1.00 C ATOM 612 O VAL A 116 -4.795 15.479 -7.395 1.00 1.00 O ATOM 613 CB VAL A 116 -2.722 18.004 -8.340 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.742 16.974 -7.776 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.219 18.435 -9.722 1.00 1.00 C ATOM 0 H VAL A 116 -4.497 19.562 -8.667 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.244 16.849 -9.328 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.749 18.821 -7.619 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.745 17.412 -7.721 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -2.062 16.676 -6.778 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.719 16.100 -8.426 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.188 18.778 -9.643 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.268 17.589 -10.407 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.843 19.245 -10.100 1.00 1.00 H new ATOM 625 N GLU A 117 -4.943 17.335 -6.148 1.00 1.00 N ATOM 626 CA GLU A 117 -5.481 16.654 -4.964 1.00 1.00 C ATOM 627 C GLU A 117 -6.899 16.106 -5.207 1.00 1.00 C ATOM 628 O GLU A 117 -7.233 15.028 -4.714 1.00 1.00 O ATOM 629 CB GLU A 117 -5.519 17.619 -3.767 1.00 1.00 C ATOM 630 CG GLU A 117 -4.136 17.984 -3.223 1.00 1.00 C ATOM 631 CD GLU A 117 -4.284 18.930 -2.012 1.00 1.00 C ATOM 632 OE1 GLU A 117 -4.721 18.470 -0.927 1.00 1.00 O ATOM 633 OE2 GLU A 117 -3.994 20.147 -2.130 1.00 1.00 O ATOM 0 H GLU A 117 -4.822 18.340 -6.026 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.819 15.814 -4.751 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -6.034 18.532 -4.065 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.106 17.168 -2.967 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.601 17.081 -2.928 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -3.544 18.465 -4.002 1.00 1.00 H new ATOM 640 N SER A 118 -7.731 16.814 -5.981 1.00 1.00 N ATOM 641 CA SER A 118 -9.086 16.362 -6.328 1.00 1.00 C ATOM 642 C SER A 118 -9.071 15.099 -7.199 1.00 1.00 C ATOM 643 O SER A 118 -9.920 14.215 -7.042 1.00 1.00 O ATOM 644 CB SER A 118 -9.867 17.485 -7.020 1.00 1.00 C ATOM 645 OG SER A 118 -11.228 17.117 -7.194 1.00 1.00 O ATOM 0 H SER A 118 -7.484 17.717 -6.385 1.00 1.00 H new ATOM 0 HA SER A 118 -9.588 16.104 -5.396 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.805 18.397 -6.426 1.00 1.00 H new ATOM 0 HB3 SER A 118 -9.418 17.704 -7.989 1.00 1.00 H new ATOM 0 HG SER A 118 -11.710 17.847 -7.636 1.00 1.00 H new ATOM 651 N TRP A 119 -8.066 14.965 -8.074 1.00 1.00 N ATOM 652 CA TRP A 119 -7.846 13.770 -8.889 1.00 1.00 C ATOM 653 C TRP A 119 -7.359 12.544 -8.088 1.00 1.00 C ATOM 654 O TRP A 119 -7.290 11.444 -8.647 1.00 1.00 O ATOM 655 CB TRP A 119 -6.810 14.054 -9.987 1.00 1.00 C ATOM 656 CG TRP A 119 -6.974 15.251 -10.878 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.123 15.906 -11.165 1.00 1.00 C ATOM 658 CD2 TRP A 119 -5.929 15.939 -11.635 1.00 1.00 C ATOM 659 NE1 TRP A 119 -7.856 16.971 -12.004 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.518 17.040 -12.324 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.543 15.735 -11.823 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -5.771 17.908 -13.135 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.784 16.590 -12.648 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.393 17.681 -13.293 1.00 1.00 C ATOM 0 H TRP A 119 -7.374 15.697 -8.236 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.822 13.529 -9.309 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.838 14.141 -9.502 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.768 13.174 -10.629 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.101 15.637 -10.794 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.562 17.624 -12.344 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.056 14.909 -11.326 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.249 18.740 -13.631 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.729 16.406 -12.785 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -3.803 18.343 -13.909 1.00 1.00 H new ATOM 675 N ALA A 120 -6.957 12.703 -6.819 1.00 1.00 N ATOM 676 CA ALA A 120 -6.322 11.642 -6.057 1.00 1.00 C ATOM 677 C ALA A 120 -7.258 10.490 -5.653 1.00 1.00 C ATOM 678 O ALA A 120 -8.490 10.557 -5.679 1.00 1.00 O ATOM 679 CB ALA A 120 -5.605 12.204 -4.822 1.00 1.00 C ATOM 0 H ALA A 120 -7.067 13.574 -6.301 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.594 11.204 -6.740 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.138 11.388 -4.270 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.840 12.913 -5.137 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.327 12.710 -4.181 1.00 1.00 H new ATOM 685 N THR A 121 -6.575 9.455 -5.187 1.00 1.00 N ATOM 686 CA THR A 121 -7.059 8.136 -4.765 1.00 1.00 C ATOM 687 C THR A 121 -6.229 7.683 -3.574 1.00 1.00 C ATOM 688 O THR A 121 -5.011 7.803 -3.593 1.00 1.00 O ATOM 689 CB THR A 121 -6.858 7.139 -5.908 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.550 7.546 -7.072 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.389 5.764 -5.510 1.00 1.00 C ATOM 0 H THR A 121 -5.562 9.519 -5.082 1.00 1.00 H new ATOM 0 HA THR A 121 -8.115 8.189 -4.501 1.00 1.00 H new ATOM 0 HB THR A 121 -5.788 7.096 -6.112 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.402 6.891 -7.786 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.240 5.064 -6.332 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.854 5.408 -4.629 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.453 5.836 -5.284 1.00 1.00 H new ATOM 699 N LEU A 122 -6.865 7.128 -2.549 1.00 1.00 N ATOM 700 CA LEU A 122 -6.215 6.704 -1.308 1.00 1.00 C ATOM 701 C LEU A 122 -5.887 5.204 -1.369 1.00 1.00 C ATOM 702 O LEU A 122 -6.768 4.380 -1.612 1.00 1.00 O ATOM 703 CB LEU A 122 -7.161 7.054 -0.143 1.00 1.00 C ATOM 704 CG LEU A 122 -6.753 6.469 1.225 1.00 1.00 C ATOM 705 CD1 LEU A 122 -5.374 6.929 1.705 1.00 1.00 C ATOM 706 CD2 LEU A 122 -7.764 6.862 2.302 1.00 1.00 C ATOM 0 H LEU A 122 -7.870 6.955 -2.555 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.266 7.220 -1.160 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.219 8.139 -0.055 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -8.162 6.700 -0.389 1.00 1.00 H new ATOM 0 HG LEU A 122 -6.724 5.390 1.074 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -5.156 6.477 2.673 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -4.617 6.623 0.983 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -5.366 8.015 1.802 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -7.458 6.440 3.259 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -7.807 7.948 2.382 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -8.749 6.479 2.034 1.00 1.00 H new ATOM 718 N LEU A 123 -4.620 4.868 -1.119 1.00 1.00 N ATOM 719 CA LEU A 123 -4.063 3.519 -1.206 1.00 1.00 C ATOM 720 C LEU A 123 -3.366 3.130 0.108 1.00 1.00 C ATOM 721 O LEU A 123 -2.390 3.746 0.543 1.00 1.00 O ATOM 722 CB LEU A 123 -3.105 3.456 -2.409 1.00 1.00 C ATOM 723 CG LEU A 123 -3.780 3.748 -3.758 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.729 3.663 -4.857 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.887 2.749 -4.100 1.00 1.00 C ATOM 0 H LEU A 123 -3.925 5.560 -0.838 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.863 2.795 -1.359 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.297 4.172 -2.256 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.651 2.466 -2.448 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.227 4.739 -3.684 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.194 3.868 -5.821 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.945 4.397 -4.668 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.295 2.663 -4.869 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.326 3.008 -5.064 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.468 1.744 -4.150 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.658 2.782 -3.330 1.00 1.00 H new