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=-1.5) 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= 1.72 K(o=1.7,f=-8.7!) USER MOD Single : A 89 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 90 THR OG1 : rot -170:sc= 0.0246 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.211 USER MOD Single : A 97 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0293) USER MOD Single : A 100 ASN : amide:sc= -0.173 K(o=-0.17,f=-1.3) 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 94:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -1.060 6.321 9.631 1.00 1.00 N ATOM 2 CA ALA A 79 0.133 5.785 8.915 1.00 1.00 C ATOM 3 C ALA A 79 0.431 6.591 7.650 1.00 1.00 C ATOM 4 O ALA A 79 -0.458 7.226 7.099 1.00 1.00 O ATOM 5 CB ALA A 79 -0.096 4.299 8.575 1.00 1.00 C ATOM 0 HA ALA A 79 1.001 5.874 9.568 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.776 3.907 8.052 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.251 3.735 9.495 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -0.975 4.203 7.938 1.00 1.00 H new ATOM 11 N ARG A 80 1.680 6.557 7.167 1.00 1.00 N ATOM 12 CA ARG A 80 2.152 7.182 5.902 1.00 1.00 C ATOM 13 C ARG A 80 1.515 6.543 4.650 1.00 1.00 C ATOM 14 O ARG A 80 2.187 5.839 3.895 1.00 1.00 O ATOM 15 CB ARG A 80 3.700 7.176 5.875 1.00 1.00 C ATOM 16 CG ARG A 80 4.283 8.076 6.979 1.00 1.00 C ATOM 17 CD ARG A 80 4.310 9.564 6.615 1.00 1.00 C ATOM 18 NE ARG A 80 4.451 10.407 7.821 1.00 1.00 N ATOM 19 CZ ARG A 80 3.479 10.975 8.512 1.00 1.00 C ATOM 20 NH1 ARG A 80 2.225 10.856 8.208 1.00 1.00 N ATOM 21 NH2 ARG A 80 3.720 11.748 9.520 1.00 1.00 N ATOM 0 H ARG A 80 2.430 6.074 7.661 1.00 1.00 H new ATOM 0 HA ARG A 80 1.818 8.219 5.875 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.064 6.157 6.004 1.00 1.00 H new ATOM 0 HB3 ARG A 80 4.050 7.519 4.901 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.697 7.945 7.889 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.298 7.748 7.204 1.00 1.00 H new ATOM 0 HD2 ARG A 80 5.137 9.759 5.933 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.393 9.829 6.088 1.00 1.00 H new ATOM 0 HE ARG A 80 5.401 10.567 8.156 1.00 1.00 H new ATOM 0 HH11 ARG A 80 1.947 10.301 7.399 1.00 1.00 H new ATOM 0 HH12 ARG A 80 1.516 11.317 8.778 1.00 1.00 H new ATOM 0 HH21 ARG A 80 4.683 11.934 9.801 1.00 1.00 H new ATOM 0 HH22 ARG A 80 2.948 12.172 10.034 1.00 1.00 H new ATOM 35 N LYS A 81 0.203 6.720 4.485 1.00 1.00 N ATOM 36 CA LYS A 81 -0.656 6.265 3.391 1.00 1.00 C ATOM 37 C LYS A 81 -0.232 6.908 2.073 1.00 1.00 C ATOM 38 O LYS A 81 0.061 8.098 1.981 1.00 1.00 O ATOM 39 CB LYS A 81 -2.110 6.655 3.714 1.00 1.00 C ATOM 40 CG LYS A 81 -2.737 5.828 4.852 1.00 1.00 C ATOM 41 CD LYS A 81 -3.751 6.651 5.662 1.00 1.00 C ATOM 42 CE LYS A 81 -4.556 5.736 6.595 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.327 6.522 7.600 1.00 1.00 N ATOM 0 H LYS A 81 -0.336 7.235 5.181 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.569 5.183 3.288 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.142 7.710 3.984 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.716 6.538 2.816 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.231 4.951 4.434 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -1.951 5.466 5.514 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.230 7.410 6.246 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.426 7.177 4.986 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.241 5.126 6.006 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.880 5.052 7.108 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.859 5.873 8.214 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.671 7.085 8.178 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -5.989 7.157 7.110 1.00 1.00 H new ATOM 57 N VAL A 82 -0.224 6.071 1.053 1.00 1.00 N ATOM 58 CA VAL A 82 -0.011 6.435 -0.352 1.00 1.00 C ATOM 59 C VAL A 82 -1.260 7.076 -0.955 1.00 1.00 C ATOM 60 O VAL A 82 -2.374 6.572 -0.802 1.00 1.00 O ATOM 61 CB VAL A 82 0.321 5.175 -1.183 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.443 5.450 -2.691 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.607 4.520 -0.686 1.00 1.00 C ATOM 0 H VAL A 82 -0.372 5.070 1.178 1.00 1.00 H new ATOM 0 HA VAL A 82 0.815 7.146 -0.380 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.523 4.500 -1.043 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.677 4.522 -3.212 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.500 5.849 -3.066 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.238 6.175 -2.866 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.820 3.635 -1.286 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.433 5.226 -0.774 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.488 4.230 0.358 1.00 1.00 H new ATOM 73 N LYS A 83 -1.069 8.157 -1.706 1.00 1.00 N ATOM 74 CA LYS A 83 -2.074 8.751 -2.573 1.00 1.00 C ATOM 75 C LYS A 83 -1.621 8.474 -3.999 1.00 1.00 C ATOM 76 O LYS A 83 -0.490 8.789 -4.379 1.00 1.00 O ATOM 77 CB LYS A 83 -2.263 10.262 -2.358 1.00 1.00 C ATOM 78 CG LYS A 83 -3.449 10.558 -1.428 1.00 1.00 C ATOM 79 CD LYS A 83 -3.605 12.076 -1.249 1.00 1.00 C ATOM 80 CE LYS A 83 -4.993 12.477 -0.728 1.00 1.00 C ATOM 81 NZ LYS A 83 -5.224 12.058 0.683 1.00 1.00 N ATOM 0 H LYS A 83 -0.180 8.658 -1.726 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.045 8.311 -2.347 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.353 10.686 -1.934 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.424 10.749 -3.320 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.364 10.136 -1.845 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.291 10.083 -0.460 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.845 12.435 -0.555 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.424 12.570 -2.204 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.106 13.558 -0.804 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -5.758 12.031 -1.364 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -6.175 12.354 0.982 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -5.145 11.024 0.755 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -4.514 12.503 1.298 1.00 1.00 H new ATOM 95 N GLN A 84 -2.475 7.811 -4.771 1.00 1.00 N ATOM 96 CA GLN A 84 -2.280 7.702 -6.199 1.00 1.00 C ATOM 97 C GLN A 84 -2.881 8.988 -6.760 1.00 1.00 C ATOM 98 O GLN A 84 -3.907 9.469 -6.277 1.00 1.00 O ATOM 99 CB GLN A 84 -2.934 6.429 -6.772 1.00 1.00 C ATOM 100 CG GLN A 84 -3.640 6.592 -8.124 1.00 1.00 C ATOM 101 CD GLN A 84 -4.227 5.268 -8.613 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.423 5.029 -8.535 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.416 4.356 -9.111 1.00 1.00 N ATOM 0 H GLN A 84 -3.311 7.341 -4.423 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.230 7.600 -6.473 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.165 5.663 -6.875 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.659 6.058 -6.047 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.435 7.332 -8.034 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -2.933 6.972 -8.861 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.416 4.546 -9.180 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -3.788 3.460 -9.427 1.00 1.00 H new ATOM 112 N TYR A 85 -2.275 9.496 -7.817 1.00 1.00 N ATOM 113 CA TYR A 85 -2.787 10.623 -8.583 1.00 1.00 C ATOM 114 C TYR A 85 -2.838 10.211 -10.054 1.00 1.00 C ATOM 115 O TYR A 85 -1.932 9.530 -10.527 1.00 1.00 O ATOM 116 CB TYR A 85 -1.883 11.845 -8.364 1.00 1.00 C ATOM 117 CG TYR A 85 -1.687 12.283 -6.925 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.622 13.153 -6.336 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.554 11.868 -6.194 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.424 13.635 -5.030 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.350 12.341 -4.883 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.281 13.232 -4.302 1.00 1.00 C ATOM 123 OH TYR A 85 -1.105 13.703 -3.040 1.00 1.00 O ATOM 0 H TYR A 85 -1.393 9.130 -8.177 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.791 10.897 -8.258 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.904 11.629 -8.793 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.298 12.683 -8.924 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.499 13.453 -6.891 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.157 11.188 -6.639 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -3.141 14.309 -4.585 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.517 12.023 -4.322 1.00 1.00 H new ATOM 0 HH TYR A 85 -0.276 13.337 -2.667 1.00 1.00 H new ATOM 133 N LYS A 86 -3.871 10.630 -10.788 1.00 1.00 N ATOM 134 CA LYS A 86 -4.046 10.363 -12.225 1.00 1.00 C ATOM 135 C LYS A 86 -4.436 11.659 -12.928 1.00 1.00 C ATOM 136 O LYS A 86 -5.248 12.404 -12.398 1.00 1.00 O ATOM 137 CB LYS A 86 -5.100 9.257 -12.396 1.00 1.00 C ATOM 138 CG LYS A 86 -5.493 9.012 -13.862 1.00 1.00 C ATOM 139 CD LYS A 86 -6.310 7.719 -13.997 1.00 1.00 C ATOM 140 CE LYS A 86 -6.609 7.436 -15.479 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.433 6.203 -15.651 1.00 1.00 N ATOM 0 H LYS A 86 -4.633 11.180 -10.392 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.120 10.012 -12.680 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.716 8.330 -11.970 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -5.991 9.523 -11.828 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.075 9.856 -14.233 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.596 8.947 -14.478 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.759 6.884 -13.563 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.243 7.809 -13.440 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.133 8.287 -15.913 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.672 7.326 -16.025 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.614 6.045 -16.663 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -6.922 5.386 -15.259 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.338 6.318 -15.151 1.00 1.00 H new ATOM 155 N ASN A 87 -3.859 11.932 -14.096 1.00 1.00 N ATOM 156 CA ASN A 87 -4.039 13.217 -14.780 1.00 1.00 C ATOM 157 C ASN A 87 -4.946 13.099 -16.029 1.00 1.00 C ATOM 158 O ASN A 87 -4.517 12.532 -17.037 1.00 1.00 O ATOM 159 CB ASN A 87 -2.648 13.765 -15.102 1.00 1.00 C ATOM 160 CG ASN A 87 -2.673 15.163 -15.683 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.634 15.615 -16.285 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.620 15.911 -15.490 1.00 1.00 N ATOM 0 H ASN A 87 -3.257 11.276 -14.595 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.565 13.917 -14.131 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -2.047 13.768 -14.193 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.156 13.095 -15.807 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.603 16.868 -15.842 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.815 15.538 -14.988 1.00 1.00 H new ATOM 169 N PRO A 88 -6.171 13.668 -16.010 1.00 1.00 N ATOM 170 CA PRO A 88 -7.094 13.703 -17.154 1.00 1.00 C ATOM 171 C PRO A 88 -6.512 14.272 -18.461 1.00 1.00 C ATOM 172 O PRO A 88 -6.973 13.912 -19.547 1.00 1.00 O ATOM 173 CB PRO A 88 -8.279 14.562 -16.689 1.00 1.00 C ATOM 174 CG PRO A 88 -8.276 14.416 -15.169 1.00 1.00 C ATOM 175 CD PRO A 88 -6.790 14.307 -14.854 1.00 1.00 C ATOM 0 HA PRO A 88 -7.359 12.679 -17.417 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -8.158 15.603 -16.989 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.217 14.213 -17.120 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -8.734 15.275 -14.678 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.826 13.533 -14.845 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.357 15.291 -14.676 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -6.626 13.719 -13.951 1.00 1.00 H new ATOM 183 N HIS A 89 -5.511 15.160 -18.376 1.00 1.00 N ATOM 184 CA HIS A 89 -4.922 15.887 -19.517 1.00 1.00 C ATOM 185 C HIS A 89 -3.752 15.161 -20.203 1.00 1.00 C ATOM 186 O HIS A 89 -3.390 15.531 -21.319 1.00 1.00 O ATOM 187 CB HIS A 89 -4.490 17.285 -19.042 1.00 1.00 C ATOM 188 CG HIS A 89 -5.601 18.055 -18.370 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.649 18.698 -19.006 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.758 18.226 -17.022 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.430 19.252 -18.057 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.907 18.980 -16.844 1.00 1.00 N ATOM 0 H HIS A 89 -5.074 15.401 -17.487 1.00 1.00 H new ATOM 0 HA HIS A 89 -5.695 15.954 -20.283 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.656 17.184 -18.348 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.127 17.856 -19.897 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -5.111 17.846 -16.245 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.329 19.822 -18.239 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.292 19.279 -15.948 1.00 1.00 H new ATOM 201 N THR A 90 -3.174 14.138 -19.564 1.00 1.00 N ATOM 202 CA THR A 90 -1.990 13.402 -20.064 1.00 1.00 C ATOM 203 C THR A 90 -2.170 11.879 -20.084 1.00 1.00 C ATOM 204 O THR A 90 -1.475 11.189 -20.833 1.00 1.00 O ATOM 205 CB THR A 90 -0.751 13.720 -19.217 1.00 1.00 C ATOM 206 OG1 THR A 90 -0.939 13.179 -17.933 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.510 15.213 -19.008 1.00 1.00 C ATOM 0 H THR A 90 -3.516 13.786 -18.669 1.00 1.00 H new ATOM 0 HA THR A 90 -1.862 13.741 -21.092 1.00 1.00 H new ATOM 0 HB THR A 90 0.098 13.302 -19.757 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.235 13.505 -17.335 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.383 15.356 -18.400 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.373 15.698 -19.974 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.369 15.653 -18.500 1.00 1.00 H new ATOM 215 N GLY A 91 -3.101 11.343 -19.285 1.00 1.00 N ATOM 216 CA GLY A 91 -3.291 9.906 -19.078 1.00 1.00 C ATOM 217 C GLY A 91 -2.209 9.251 -18.203 1.00 1.00 C ATOM 218 O GLY A 91 -2.164 8.025 -18.115 1.00 1.00 O ATOM 0 H GLY A 91 -3.758 11.913 -18.752 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.265 9.742 -18.617 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.309 9.409 -20.048 1.00 1.00 H new ATOM 222 N GLU A 92 -1.335 10.032 -17.558 1.00 1.00 N ATOM 223 CA GLU A 92 -0.331 9.547 -16.624 1.00 1.00 C ATOM 224 C GLU A 92 -0.928 9.363 -15.232 1.00 1.00 C ATOM 225 O GLU A 92 -1.929 9.975 -14.846 1.00 1.00 O ATOM 226 CB GLU A 92 0.859 10.512 -16.541 1.00 1.00 C ATOM 227 CG GLU A 92 1.804 10.367 -17.734 1.00 1.00 C ATOM 228 CD GLU A 92 2.807 9.212 -17.540 1.00 1.00 C ATOM 229 OE1 GLU A 92 2.399 8.026 -17.620 1.00 1.00 O ATOM 230 OE2 GLU A 92 4.015 9.477 -17.319 1.00 1.00 O ATOM 0 H GLU A 92 -1.312 11.044 -17.679 1.00 1.00 H new ATOM 0 HA GLU A 92 0.019 8.584 -16.995 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.491 11.537 -16.494 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.410 10.328 -15.619 1.00 1.00 H new ATOM 0 HG2 GLU A 92 1.221 10.193 -18.639 1.00 1.00 H new ATOM 0 HG3 GLU A 92 2.349 11.300 -17.880 1.00 1.00 H new ATOM 237 N VAL A 93 -0.237 8.536 -14.465 1.00 1.00 N ATOM 238 CA VAL A 93 -0.531 8.168 -13.081 1.00 1.00 C ATOM 239 C VAL A 93 0.765 8.172 -12.262 1.00 1.00 C ATOM 240 O VAL A 93 1.865 7.982 -12.785 1.00 1.00 O ATOM 241 CB VAL A 93 -1.185 6.776 -13.041 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.723 6.366 -11.652 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.357 6.683 -14.028 1.00 1.00 C ATOM 0 H VAL A 93 0.602 8.070 -14.812 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.223 8.892 -12.651 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.378 6.095 -13.312 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.167 5.373 -11.713 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -0.903 6.354 -10.934 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.478 7.082 -11.328 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -2.798 5.688 -13.976 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.110 7.428 -13.770 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -1.996 6.868 -15.040 1.00 1.00 H new ATOM 253 N ILE A 94 0.610 8.360 -10.958 1.00 1.00 N ATOM 254 CA ILE A 94 1.654 8.376 -9.929 1.00 1.00 C ATOM 255 C ILE A 94 1.102 7.767 -8.640 1.00 1.00 C ATOM 256 O ILE A 94 -0.105 7.646 -8.455 1.00 1.00 O ATOM 257 CB ILE A 94 2.172 9.803 -9.599 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.585 10.948 -10.449 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.709 9.833 -9.637 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.946 12.325 -9.893 1.00 1.00 C ATOM 0 H ILE A 94 -0.315 8.517 -10.557 1.00 1.00 H new ATOM 0 HA ILE A 94 2.489 7.801 -10.328 1.00 1.00 H new ATOM 0 HB ILE A 94 1.807 10.003 -8.592 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.952 10.864 -11.472 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.500 10.848 -10.490 1.00 1.00 H new ATOM 0 HG21 ILE A 94 4.059 10.839 -9.404 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.105 9.132 -8.902 1.00 1.00 H new ATOM 0 HG23 ILE A 94 4.054 9.550 -10.631 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.510 13.098 -10.525 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.556 12.422 -8.880 1.00 1.00 H new ATOM 0 HD13 ILE A 94 3.030 12.438 -9.877 1.00 1.00 H new ATOM 272 N GLU A 95 2.009 7.504 -7.707 1.00 1.00 N ATOM 273 CA GLU A 95 1.776 7.053 -6.336 1.00 1.00 C ATOM 274 C GLU A 95 2.866 7.628 -5.421 1.00 1.00 C ATOM 275 O GLU A 95 4.055 7.391 -5.646 1.00 1.00 O ATOM 276 CB GLU A 95 1.858 5.525 -6.278 1.00 1.00 C ATOM 277 CG GLU A 95 0.563 4.847 -6.718 1.00 1.00 C ATOM 278 CD GLU A 95 0.722 3.313 -6.762 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.941 2.684 -5.699 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.629 2.727 -7.869 1.00 1.00 O ATOM 0 H GLU A 95 3.005 7.608 -7.902 1.00 1.00 H new ATOM 0 HA GLU A 95 0.791 7.389 -6.012 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.675 5.185 -6.914 1.00 1.00 H new ATOM 0 HB3 GLU A 95 2.097 5.217 -5.260 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.241 5.112 -6.031 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.274 5.214 -7.703 1.00 1.00 H new ATOM 287 N THR A 96 2.471 8.386 -4.397 1.00 1.00 N ATOM 288 CA THR A 96 3.397 9.020 -3.438 1.00 1.00 C ATOM 289 C THR A 96 2.751 9.067 -2.049 1.00 1.00 C ATOM 290 O THR A 96 1.526 9.083 -1.936 1.00 1.00 O ATOM 291 CB THR A 96 3.855 10.433 -3.892 1.00 1.00 C ATOM 292 OG1 THR A 96 3.189 11.456 -3.174 1.00 1.00 O ATOM 293 CG2 THR A 96 3.624 10.763 -5.376 1.00 1.00 C ATOM 0 H THR A 96 1.489 8.583 -4.202 1.00 1.00 H new ATOM 0 HA THR A 96 4.299 8.409 -3.395 1.00 1.00 H new ATOM 0 HB THR A 96 4.927 10.401 -3.698 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.503 12.331 -3.484 1.00 1.00 H new ATOM 0 HG21 THR A 96 3.980 11.772 -5.584 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.169 10.051 -5.996 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.559 10.700 -5.601 1.00 1.00 H new ATOM 301 N LYS A 97 3.539 9.088 -0.971 1.00 1.00 N ATOM 302 CA LYS A 97 3.043 9.258 0.412 1.00 1.00 C ATOM 303 C LYS A 97 3.153 10.726 0.876 1.00 1.00 C ATOM 304 O LYS A 97 3.020 11.017 2.069 1.00 1.00 O ATOM 305 CB LYS A 97 3.809 8.313 1.354 1.00 1.00 C ATOM 306 CG LYS A 97 3.831 6.836 0.914 1.00 1.00 C ATOM 307 CD LYS A 97 4.925 6.031 1.635 1.00 1.00 C ATOM 308 CE LYS A 97 5.270 4.713 0.918 1.00 1.00 C ATOM 309 NZ LYS A 97 6.044 4.947 -0.340 1.00 1.00 N ATOM 0 H LYS A 97 4.552 8.987 -1.026 1.00 1.00 H new ATOM 0 HA LYS A 97 1.985 8.998 0.438 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.836 8.666 1.442 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.364 8.375 2.347 1.00 1.00 H new ATOM 0 HG2 LYS A 97 2.859 6.385 1.114 1.00 1.00 H new ATOM 0 HG3 LYS A 97 3.992 6.782 -0.163 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.825 6.641 1.715 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.597 5.811 2.651 1.00 1.00 H new ATOM 0 HE2 LYS A 97 5.849 4.077 1.587 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.351 4.176 0.684 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.358 4.035 -0.729 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.439 5.430 -1.035 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.874 5.539 -0.132 1.00 1.00 H new ATOM 323 N GLY A 98 3.447 11.629 -0.064 1.00 1.00 N ATOM 324 CA GLY A 98 3.738 13.045 0.132 1.00 1.00 C ATOM 325 C GLY A 98 5.034 13.494 -0.553 1.00 1.00 C ATOM 326 O GLY A 98 5.606 12.795 -1.394 1.00 1.00 O ATOM 0 H GLY A 98 3.490 11.368 -1.049 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.907 13.637 -0.252 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.809 13.251 1.200 1.00 1.00 H new ATOM 330 N GLY A 99 5.488 14.679 -0.155 1.00 1.00 N ATOM 331 CA GLY A 99 6.792 15.238 -0.491 1.00 1.00 C ATOM 332 C GLY A 99 6.974 15.779 -1.918 1.00 1.00 C ATOM 333 O GLY A 99 6.172 15.572 -2.832 1.00 1.00 O ATOM 0 H GLY A 99 4.934 15.301 0.434 1.00 1.00 H new ATOM 0 HA2 GLY A 99 7.003 16.048 0.207 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.544 14.467 -0.323 1.00 1.00 H new ATOM 337 N ASN A 100 8.093 16.479 -2.088 1.00 1.00 N ATOM 338 CA ASN A 100 8.670 16.939 -3.346 1.00 1.00 C ATOM 339 C ASN A 100 8.924 15.718 -4.263 1.00 1.00 C ATOM 340 O ASN A 100 9.862 14.949 -4.054 1.00 1.00 O ATOM 341 CB ASN A 100 9.937 17.742 -2.967 1.00 1.00 C ATOM 342 CG ASN A 100 10.999 17.923 -4.040 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.785 17.756 -5.235 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.185 18.299 -3.608 1.00 1.00 N ATOM 0 H ASN A 100 8.662 16.760 -1.289 1.00 1.00 H new ATOM 0 HA ASN A 100 8.014 17.592 -3.921 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.622 18.731 -2.635 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.403 17.252 -2.112 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.943 18.456 -4.272 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.345 18.433 -2.610 1.00 1.00 H new ATOM 351 N HIS A 101 8.033 15.510 -5.247 1.00 1.00 N ATOM 352 CA HIS A 101 8.108 14.441 -6.256 1.00 1.00 C ATOM 353 C HIS A 101 7.910 15.037 -7.658 1.00 1.00 C ATOM 354 O HIS A 101 6.883 15.667 -7.901 1.00 1.00 O ATOM 355 CB HIS A 101 7.091 13.343 -5.883 1.00 1.00 C ATOM 356 CG HIS A 101 7.283 12.061 -6.658 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.207 11.062 -6.383 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.572 11.677 -7.762 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.052 10.091 -7.305 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.072 10.447 -8.161 1.00 1.00 N ATOM 0 H HIS A 101 7.212 16.103 -5.366 1.00 1.00 H new ATOM 0 HA HIS A 101 9.091 13.970 -6.273 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.172 13.130 -4.817 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.082 13.717 -6.058 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.772 12.228 -8.234 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.621 9.174 -7.351 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.754 9.904 -8.964 1.00 1.00 H new ATOM 369 N LYS A 102 8.861 14.830 -8.581 1.00 1.00 N ATOM 370 CA LYS A 102 8.939 15.513 -9.897 1.00 1.00 C ATOM 371 C LYS A 102 7.612 15.632 -10.659 1.00 1.00 C ATOM 372 O LYS A 102 7.100 16.739 -10.773 1.00 1.00 O ATOM 373 CB LYS A 102 10.081 14.909 -10.725 1.00 1.00 C ATOM 374 CG LYS A 102 10.263 15.655 -12.059 1.00 1.00 C ATOM 375 CD LYS A 102 11.710 15.592 -12.547 1.00 1.00 C ATOM 376 CE LYS A 102 12.564 16.703 -11.912 1.00 1.00 C ATOM 377 NZ LYS A 102 13.996 16.583 -12.301 1.00 1.00 N ATOM 0 H LYS A 102 9.622 14.166 -8.436 1.00 1.00 H new ATOM 0 HA LYS A 102 9.172 16.559 -9.695 1.00 1.00 H new ATOM 0 HB2 LYS A 102 11.008 14.951 -10.154 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.874 13.857 -10.920 1.00 1.00 H new ATOM 0 HG2 LYS A 102 9.605 15.221 -12.812 1.00 1.00 H new ATOM 0 HG3 LYS A 102 9.964 16.696 -11.938 1.00 1.00 H new ATOM 0 HD2 LYS A 102 12.136 14.619 -12.303 1.00 1.00 H new ATOM 0 HD3 LYS A 102 11.734 15.688 -13.633 1.00 1.00 H new ATOM 0 HE2 LYS A 102 12.183 17.677 -12.220 1.00 1.00 H new ATOM 0 HE3 LYS A 102 12.476 16.655 -10.827 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.542 17.348 -11.855 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 14.366 15.664 -11.985 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 14.082 16.654 -13.335 1.00 1.00 H new ATOM 391 N THR A 103 7.004 14.524 -11.094 1.00 1.00 N ATOM 392 CA THR A 103 5.758 14.565 -11.904 1.00 1.00 C ATOM 393 C THR A 103 4.614 15.280 -11.181 1.00 1.00 C ATOM 394 O THR A 103 3.926 16.112 -11.768 1.00 1.00 O ATOM 395 CB THR A 103 5.306 13.158 -12.327 1.00 1.00 C ATOM 396 OG1 THR A 103 6.378 12.500 -12.973 1.00 1.00 O ATOM 397 CG2 THR A 103 4.120 13.235 -13.292 1.00 1.00 C ATOM 0 H THR A 103 7.346 13.582 -10.905 1.00 1.00 H new ATOM 0 HA THR A 103 6.003 15.138 -12.798 1.00 1.00 H new ATOM 0 HB THR A 103 5.002 12.609 -11.436 1.00 1.00 H new ATOM 0 HG1 THR A 103 6.095 11.601 -13.243 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.817 12.228 -13.578 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.286 13.740 -12.804 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.411 13.793 -14.182 1.00 1.00 H new ATOM 405 N LEU A 104 4.466 15.020 -9.877 1.00 1.00 N ATOM 406 CA LEU A 104 3.454 15.650 -9.024 1.00 1.00 C ATOM 407 C LEU A 104 3.638 17.177 -8.966 1.00 1.00 C ATOM 408 O LEU A 104 2.659 17.917 -9.025 1.00 1.00 O ATOM 409 CB LEU A 104 3.526 14.970 -7.638 1.00 1.00 C ATOM 410 CG LEU A 104 2.471 15.415 -6.609 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.046 15.189 -7.110 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.646 14.617 -5.321 1.00 1.00 C ATOM 0 H LEU A 104 5.056 14.355 -9.377 1.00 1.00 H new ATOM 0 HA LEU A 104 2.455 15.507 -9.435 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.434 13.893 -7.779 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.515 15.153 -7.217 1.00 1.00 H new ATOM 0 HG LEU A 104 2.619 16.482 -6.440 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.337 15.518 -6.350 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.887 15.759 -8.025 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.895 14.129 -7.312 1.00 1.00 H new ATOM 0 HD21 LEU A 104 1.899 14.933 -4.593 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.522 13.555 -5.531 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.643 14.792 -4.917 1.00 1.00 H new ATOM 424 N LYS A 105 4.888 17.663 -8.937 1.00 1.00 N ATOM 425 CA LYS A 105 5.204 19.101 -9.000 1.00 1.00 C ATOM 426 C LYS A 105 4.907 19.713 -10.370 1.00 1.00 C ATOM 427 O LYS A 105 4.470 20.860 -10.419 1.00 1.00 O ATOM 428 CB LYS A 105 6.672 19.345 -8.597 1.00 1.00 C ATOM 429 CG LYS A 105 6.957 19.153 -7.092 1.00 1.00 C ATOM 430 CD LYS A 105 6.215 20.120 -6.146 1.00 1.00 C ATOM 431 CE LYS A 105 6.379 21.598 -6.554 1.00 1.00 C ATOM 432 NZ LYS A 105 5.782 22.511 -5.540 1.00 1.00 N ATOM 0 H LYS A 105 5.713 17.068 -8.869 1.00 1.00 H new ATOM 0 HA LYS A 105 4.550 19.604 -8.288 1.00 1.00 H new ATOM 0 HB2 LYS A 105 7.310 18.668 -9.165 1.00 1.00 H new ATOM 0 HB3 LYS A 105 6.951 20.360 -8.881 1.00 1.00 H new ATOM 0 HG2 LYS A 105 6.694 18.131 -6.818 1.00 1.00 H new ATOM 0 HG3 LYS A 105 8.029 19.262 -6.926 1.00 1.00 H new ATOM 0 HD2 LYS A 105 5.155 19.867 -6.133 1.00 1.00 H new ATOM 0 HD3 LYS A 105 6.587 19.985 -5.130 1.00 1.00 H new ATOM 0 HE2 LYS A 105 7.438 21.828 -6.675 1.00 1.00 H new ATOM 0 HE3 LYS A 105 5.904 21.765 -7.521 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 5.909 23.498 -5.844 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 4.767 22.306 -5.443 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 6.253 22.368 -4.624 1.00 1.00 H new ATOM 446 N GLU A 106 5.055 18.976 -11.472 1.00 1.00 N ATOM 447 CA GLU A 106 4.725 19.497 -12.804 1.00 1.00 C ATOM 448 C GLU A 106 3.224 19.686 -12.958 1.00 1.00 C ATOM 449 O GLU A 106 2.759 20.694 -13.476 1.00 1.00 O ATOM 450 CB GLU A 106 5.172 18.573 -13.939 1.00 1.00 C ATOM 451 CG GLU A 106 6.600 18.085 -13.792 1.00 1.00 C ATOM 452 CD GLU A 106 7.136 17.501 -15.116 1.00 1.00 C ATOM 453 OE1 GLU A 106 6.946 16.287 -15.376 1.00 1.00 O ATOM 454 OE2 GLU A 106 7.746 18.256 -15.911 1.00 1.00 O ATOM 0 H GLU A 106 5.401 18.016 -11.471 1.00 1.00 H new ATOM 0 HA GLU A 106 5.259 20.445 -12.877 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.504 17.712 -13.981 1.00 1.00 H new ATOM 0 HB3 GLU A 106 5.072 19.101 -14.888 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.237 18.910 -13.473 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.648 17.325 -13.012 1.00 1.00 H new ATOM 461 N TRP A 107 2.454 18.719 -12.469 1.00 1.00 N ATOM 462 CA TRP A 107 0.989 18.799 -12.507 1.00 1.00 C ATOM 463 C TRP A 107 0.442 19.984 -11.695 1.00 1.00 C ATOM 464 O TRP A 107 -0.481 20.672 -12.139 1.00 1.00 O ATOM 465 CB TRP A 107 0.373 17.485 -12.027 1.00 1.00 C ATOM 466 CG TRP A 107 0.637 16.249 -12.827 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.459 16.112 -13.896 1.00 1.00 C ATOM 468 CD2 TRP A 107 0.069 14.927 -12.596 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.439 14.805 -14.331 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.643 14.024 -13.534 1.00 1.00 C ATOM 471 CE3 TRP A 107 -0.879 14.399 -11.693 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.352 12.659 -13.541 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.237 13.040 -11.738 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.610 12.169 -12.646 1.00 1.00 C ATOM 0 H TRP A 107 2.816 17.867 -12.040 1.00 1.00 H new ATOM 0 HA TRP A 107 0.703 18.970 -13.545 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.722 17.305 -11.010 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.707 17.623 -11.973 1.00 1.00 H new ATOM 0 HD1 TRP A 107 2.041 16.906 -14.339 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.952 14.462 -15.143 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.335 15.047 -10.959 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.858 11.992 -14.223 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -1.998 12.663 -11.071 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -0.870 11.121 -12.654 1.00 1.00 H new ATOM 485 N LYS A 108 1.057 20.290 -10.545 1.00 1.00 N ATOM 486 CA LYS A 108 0.730 21.503 -9.770 1.00 1.00 C ATOM 487 C LYS A 108 1.097 22.788 -10.518 1.00 1.00 C ATOM 488 O LYS A 108 0.404 23.789 -10.362 1.00 1.00 O ATOM 489 CB LYS A 108 1.450 21.505 -8.417 1.00 1.00 C ATOM 490 CG LYS A 108 0.888 20.441 -7.474 1.00 1.00 C ATOM 491 CD LYS A 108 1.521 20.609 -6.094 1.00 1.00 C ATOM 492 CE LYS A 108 1.132 19.420 -5.208 1.00 1.00 C ATOM 493 NZ LYS A 108 1.638 19.598 -3.825 1.00 1.00 N ATOM 0 H LYS A 108 1.787 19.714 -10.126 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.349 21.481 -9.619 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.514 21.328 -8.571 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.354 22.488 -7.955 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.196 20.535 -7.404 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.097 19.445 -7.864 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.606 20.670 -6.184 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.186 21.541 -5.639 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.047 19.314 -5.191 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.535 18.500 -5.631 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.361 18.780 -3.246 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.675 19.675 -3.842 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.233 20.464 -3.416 1.00 1.00 H new ATOM 507 N ALA A 109 2.154 22.766 -11.335 1.00 1.00 N ATOM 508 CA ALA A 109 2.539 23.909 -12.149 1.00 1.00 C ATOM 509 C ALA A 109 1.542 24.127 -13.297 1.00 1.00 C ATOM 510 O ALA A 109 1.026 25.228 -13.500 1.00 1.00 O ATOM 511 CB ALA A 109 3.939 23.653 -12.722 1.00 1.00 C ATOM 0 H ALA A 109 2.762 21.955 -11.446 1.00 1.00 H new ATOM 0 HA ALA A 109 2.540 24.805 -11.528 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.242 24.502 -13.335 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.649 23.524 -11.905 1.00 1.00 H new ATOM 0 HB3 ALA A 109 3.922 22.751 -13.334 1.00 1.00 H new ATOM 517 N LYS A 110 1.285 23.043 -14.042 1.00 1.00 N ATOM 518 CA LYS A 110 0.553 23.035 -15.292 1.00 1.00 C ATOM 519 C LYS A 110 -0.971 23.205 -15.163 1.00 1.00 C ATOM 520 O LYS A 110 -1.579 23.786 -16.061 1.00 1.00 O ATOM 521 CB LYS A 110 0.929 21.779 -16.100 1.00 1.00 C ATOM 522 CG LYS A 110 2.355 21.899 -16.679 1.00 1.00 C ATOM 523 CD LYS A 110 2.671 20.957 -17.852 1.00 1.00 C ATOM 524 CE LYS A 110 2.721 19.458 -17.507 1.00 1.00 C ATOM 525 NZ LYS A 110 3.340 18.677 -18.622 1.00 1.00 N ATOM 0 H LYS A 110 1.601 22.113 -13.768 1.00 1.00 H new ATOM 0 HA LYS A 110 0.861 23.930 -15.832 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.865 20.899 -15.461 1.00 1.00 H new ATOM 0 HB3 LYS A 110 0.214 21.637 -16.911 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.510 22.926 -17.008 1.00 1.00 H new ATOM 0 HG3 LYS A 110 3.071 21.709 -15.879 1.00 1.00 H new ATOM 0 HD2 LYS A 110 1.921 21.108 -18.628 1.00 1.00 H new ATOM 0 HD3 LYS A 110 3.632 21.246 -18.278 1.00 1.00 H new ATOM 0 HE2 LYS A 110 3.294 19.310 -16.591 1.00 1.00 H new ATOM 0 HE3 LYS A 110 1.713 19.090 -17.315 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 3.364 17.669 -18.368 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.778 18.803 -19.488 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 4.310 19.015 -18.786 1.00 1.00 H new ATOM 539 N TRP A 111 -1.567 22.766 -14.044 1.00 1.00 N ATOM 540 CA TRP A 111 -3.020 22.866 -13.794 1.00 1.00 C ATOM 541 C TRP A 111 -3.384 23.368 -12.386 1.00 1.00 C ATOM 542 O TRP A 111 -4.201 24.285 -12.277 1.00 1.00 O ATOM 543 CB TRP A 111 -3.691 21.510 -14.081 1.00 1.00 C ATOM 544 CG TRP A 111 -3.485 20.997 -15.476 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.190 21.367 -16.567 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.460 20.080 -15.959 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.662 20.758 -17.691 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.580 19.961 -17.373 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.421 19.363 -15.338 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.708 19.164 -18.132 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.520 18.584 -16.092 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.681 18.459 -17.482 1.00 1.00 C ATOM 0 H TRP A 111 -1.054 22.328 -13.279 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.400 23.626 -14.477 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.307 20.773 -13.376 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.761 21.602 -13.895 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -5.037 22.037 -16.562 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -4.026 20.882 -18.636 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.312 19.410 -14.265 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -1.825 19.094 -19.203 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.298 18.081 -15.599 1.00 1.00 H new ATOM 0 HH2 TRP A 111 -0.017 17.823 -18.049 1.00 1.00 H new ATOM 563 N GLY A 112 -2.776 22.824 -11.323 1.00 1.00 N ATOM 564 CA GLY A 112 -2.889 23.364 -9.952 1.00 1.00 C ATOM 565 C GLY A 112 -3.041 22.307 -8.851 1.00 1.00 C ATOM 566 O GLY A 112 -3.575 21.230 -9.111 1.00 1.00 O ATOM 0 H GLY A 112 -2.188 21.993 -11.385 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -2.004 23.964 -9.740 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.747 24.036 -9.911 1.00 1.00 H new ATOM 570 N PRO A 113 -2.639 22.593 -7.597 1.00 1.00 N ATOM 571 CA PRO A 113 -2.762 21.651 -6.477 1.00 1.00 C ATOM 572 C PRO A 113 -4.210 21.244 -6.167 1.00 1.00 C ATOM 573 O PRO A 113 -4.453 20.086 -5.839 1.00 1.00 O ATOM 574 CB PRO A 113 -2.086 22.321 -5.279 1.00 1.00 C ATOM 575 CG PRO A 113 -2.068 23.807 -5.634 1.00 1.00 C ATOM 576 CD PRO A 113 -1.989 23.823 -7.159 1.00 1.00 C ATOM 0 HA PRO A 113 -2.279 20.708 -6.734 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.640 22.139 -4.358 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -1.077 21.937 -5.126 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.964 24.314 -5.276 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -1.214 24.314 -5.185 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.491 24.699 -7.569 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.954 23.862 -7.498 1.00 1.00 H new ATOM 584 N GLU A 114 -5.184 22.143 -6.344 1.00 1.00 N ATOM 585 CA GLU A 114 -6.607 21.850 -6.114 1.00 1.00 C ATOM 586 C GLU A 114 -7.100 20.740 -7.040 1.00 1.00 C ATOM 587 O GLU A 114 -7.755 19.786 -6.620 1.00 1.00 O ATOM 588 CB GLU A 114 -7.454 23.097 -6.386 1.00 1.00 C ATOM 589 CG GLU A 114 -6.904 24.379 -5.762 1.00 1.00 C ATOM 590 CD GLU A 114 -7.919 25.531 -5.890 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.918 26.237 -6.930 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.730 25.744 -4.953 1.00 1.00 O ATOM 0 H GLU A 114 -5.009 23.099 -6.652 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.708 21.534 -5.076 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.537 23.238 -7.464 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.462 22.927 -6.009 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.674 24.207 -4.711 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.970 24.655 -6.252 1.00 1.00 H new ATOM 599 N ALA A 115 -6.724 20.878 -8.311 1.00 1.00 N ATOM 600 CA ALA A 115 -6.991 19.915 -9.367 1.00 1.00 C ATOM 601 C ALA A 115 -6.359 18.565 -9.019 1.00 1.00 C ATOM 602 O ALA A 115 -7.029 17.538 -8.923 1.00 1.00 O ATOM 603 CB ALA A 115 -6.415 20.463 -10.679 1.00 1.00 C ATOM 0 H ALA A 115 -6.207 21.694 -8.640 1.00 1.00 H new ATOM 0 HA ALA A 115 -8.065 19.763 -9.476 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.606 19.754 -11.484 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.889 21.416 -10.915 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.340 20.610 -10.571 1.00 1.00 H new ATOM 609 N VAL A 116 -5.053 18.619 -8.761 1.00 1.00 N ATOM 610 CA VAL A 116 -4.189 17.480 -8.509 1.00 1.00 C ATOM 611 C VAL A 116 -4.679 16.642 -7.327 1.00 1.00 C ATOM 612 O VAL A 116 -4.828 15.427 -7.452 1.00 1.00 O ATOM 613 CB VAL A 116 -2.754 17.993 -8.315 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.777 16.992 -7.696 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.206 18.427 -9.679 1.00 1.00 C ATOM 0 H VAL A 116 -4.549 19.505 -8.721 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.211 16.806 -9.366 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.826 18.815 -7.602 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.794 17.453 -7.603 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -2.135 16.697 -6.709 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.705 16.111 -8.334 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.187 18.795 -9.561 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.208 17.576 -10.360 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.833 19.220 -10.087 1.00 1.00 H new ATOM 625 N GLU A 117 -4.999 17.280 -6.201 1.00 1.00 N ATOM 626 CA GLU A 117 -5.559 16.602 -5.029 1.00 1.00 C ATOM 627 C GLU A 117 -6.971 16.051 -5.297 1.00 1.00 C ATOM 628 O GLU A 117 -7.312 14.975 -4.799 1.00 1.00 O ATOM 629 CB GLU A 117 -5.619 17.561 -3.828 1.00 1.00 C ATOM 630 CG GLU A 117 -4.240 17.923 -3.266 1.00 1.00 C ATOM 631 CD GLU A 117 -4.400 18.831 -2.029 1.00 1.00 C ATOM 632 OE1 GLU A 117 -4.783 18.326 -0.944 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.168 20.062 -2.130 1.00 1.00 O ATOM 0 H GLU A 117 -4.877 18.285 -6.074 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.898 15.764 -4.807 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -6.132 18.475 -4.128 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.216 17.105 -3.038 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.698 17.017 -2.995 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -3.649 18.432 -4.028 1.00 1.00 H new ATOM 640 N SER A 118 -7.782 16.745 -6.104 1.00 1.00 N ATOM 641 CA SER A 118 -9.143 16.295 -6.450 1.00 1.00 C ATOM 642 C SER A 118 -9.144 15.029 -7.317 1.00 1.00 C ATOM 643 O SER A 118 -10.055 14.206 -7.209 1.00 1.00 O ATOM 644 CB SER A 118 -9.949 17.390 -7.159 1.00 1.00 C ATOM 645 OG SER A 118 -10.118 18.529 -6.333 1.00 1.00 O ATOM 0 H SER A 118 -7.519 17.631 -6.536 1.00 1.00 H new ATOM 0 HA SER A 118 -9.619 16.062 -5.498 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.441 17.679 -8.079 1.00 1.00 H new ATOM 0 HB3 SER A 118 -10.925 16.998 -7.444 1.00 1.00 H new ATOM 0 HG SER A 118 -9.410 19.180 -6.524 1.00 1.00 H new ATOM 651 N TRP A 119 -8.111 14.838 -8.146 1.00 1.00 N ATOM 652 CA TRP A 119 -7.907 13.621 -8.934 1.00 1.00 C ATOM 653 C TRP A 119 -7.415 12.409 -8.112 1.00 1.00 C ATOM 654 O TRP A 119 -7.359 11.298 -8.648 1.00 1.00 O ATOM 655 CB TRP A 119 -6.886 13.881 -10.051 1.00 1.00 C ATOM 656 CG TRP A 119 -7.046 15.071 -10.953 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.205 15.683 -11.290 1.00 1.00 C ATOM 658 CD2 TRP A 119 -5.997 15.799 -11.670 1.00 1.00 C ATOM 659 NE1 TRP A 119 -7.945 16.758 -12.124 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.596 16.877 -12.389 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.597 15.649 -11.793 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -5.846 17.775 -13.165 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.836 16.536 -12.583 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.453 17.602 -13.258 1.00 1.00 C ATOM 0 H TRP A 119 -7.382 15.537 -8.289 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.890 13.370 -9.333 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.905 13.960 -9.582 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.866 12.994 -10.685 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.187 15.379 -10.958 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.661 17.383 -12.495 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.102 14.842 -11.274 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.332 18.588 -13.684 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.769 16.394 -12.670 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -3.860 18.287 -13.846 1.00 1.00 H new ATOM 675 N ALA A 120 -7.004 12.589 -6.846 1.00 1.00 N ATOM 676 CA ALA A 120 -6.349 11.545 -6.074 1.00 1.00 C ATOM 677 C ALA A 120 -7.264 10.384 -5.652 1.00 1.00 C ATOM 678 O ALA A 120 -8.500 10.429 -5.682 1.00 1.00 O ATOM 679 CB ALA A 120 -5.638 12.140 -4.847 1.00 1.00 C ATOM 0 H ALA A 120 -7.121 13.466 -6.338 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.618 11.107 -6.753 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.155 11.342 -4.284 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.887 12.859 -5.175 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.368 12.642 -4.212 1.00 1.00 H new ATOM 685 N THR A 121 -6.566 9.364 -5.174 1.00 1.00 N ATOM 686 CA THR A 121 -7.012 8.037 -4.730 1.00 1.00 C ATOM 687 C THR A 121 -6.169 7.638 -3.529 1.00 1.00 C ATOM 688 O THR A 121 -4.974 7.897 -3.517 1.00 1.00 O ATOM 689 CB THR A 121 -6.765 7.029 -5.859 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.504 7.373 -7.015 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.198 5.631 -5.439 1.00 1.00 C ATOM 0 H THR A 121 -5.555 9.450 -5.074 1.00 1.00 H new ATOM 0 HA THR A 121 -8.071 8.054 -4.472 1.00 1.00 H new ATOM 0 HB THR A 121 -5.697 7.049 -6.074 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.329 6.717 -7.722 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.014 4.932 -6.255 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.630 5.322 -4.562 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.261 5.636 -5.199 1.00 1.00 H new ATOM 699 N LEU A 122 -6.751 6.961 -2.540 1.00 1.00 N ATOM 700 CA LEU A 122 -6.072 6.576 -1.294 1.00 1.00 C ATOM 701 C LEU A 122 -5.786 5.071 -1.302 1.00 1.00 C ATOM 702 O LEU A 122 -6.691 4.248 -1.449 1.00 1.00 O ATOM 703 CB LEU A 122 -6.936 7.045 -0.109 1.00 1.00 C ATOM 704 CG LEU A 122 -6.147 7.285 1.195 1.00 1.00 C ATOM 705 CD1 LEU A 122 -7.085 7.869 2.248 1.00 1.00 C ATOM 706 CD2 LEU A 122 -5.513 6.020 1.774 1.00 1.00 C ATOM 0 H LEU A 122 -7.724 6.657 -2.578 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.100 7.060 -1.197 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.444 7.968 -0.388 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -7.709 6.300 0.079 1.00 1.00 H new ATOM 0 HG LEU A 122 -5.337 7.969 0.941 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -6.533 8.041 3.172 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -7.493 8.814 1.888 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -7.900 7.170 2.437 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -4.976 6.268 2.689 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -6.293 5.292 1.997 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -4.818 5.597 1.049 1.00 1.00 H new ATOM 718 N LEU A 123 -4.504 4.733 -1.149 1.00 1.00 N ATOM 719 CA LEU A 123 -3.942 3.390 -1.232 1.00 1.00 C ATOM 720 C LEU A 123 -3.203 3.033 0.070 1.00 1.00 C ATOM 721 O LEU A 123 -2.467 3.834 0.649 1.00 1.00 O ATOM 722 CB LEU A 123 -2.993 3.332 -2.444 1.00 1.00 C ATOM 723 CG LEU A 123 -3.630 3.684 -3.797 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.552 3.563 -4.868 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.783 2.757 -4.187 1.00 1.00 C ATOM 0 H LEU A 123 -3.790 5.435 -0.952 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.740 2.659 -1.362 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.161 4.013 -2.265 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.575 2.328 -2.509 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.036 4.692 -3.712 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -2.977 3.808 -5.841 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.738 4.252 -4.644 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.169 2.542 -4.885 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.186 3.063 -5.152 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.419 1.732 -4.254 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.567 2.814 -3.432 1.00 1.00 H new