USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 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 13 ASN : amide:sc= -1.36 K(o=-1.4,f=0.54) USER MOD Set 1.2: A 15 LYS NZ :NH3+ 163:sc= -0.061 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -174:sc= 1.13 (180deg=0.982) USER MOD Single : A 4 TYR OH : rot 30:sc= -2.52 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -1.69 X(o=-1.7,f=-1.3) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.562 X(o=-0.56,f=-0.14) USER MOD Single : A 27 TYR OH : rot 165:sc= -0.571 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.748 8.631 -0.330 1.00 1.00 N ATOM 2 CA ASP A 1 -1.171 8.233 -1.640 1.00 1.00 C ATOM 3 C ASP A 1 -2.135 7.341 -2.420 1.00 1.00 C ATOM 4 O ASP A 1 -2.926 6.605 -1.831 1.00 1.00 O ATOM 5 CB ASP A 1 0.146 7.495 -1.389 1.00 1.00 C ATOM 6 CG ASP A 1 -0.027 6.292 -0.481 1.00 1.00 C ATOM 7 OD1 ASP A 1 -1.099 6.170 0.147 1.00 1.00 O ATOM 8 OD2 ASP A 1 0.912 5.472 -0.398 1.00 1.00 O ATOM 0 H1 ASP A 1 -1.118 9.316 0.133 1.00 1.00 H new ATOM 0 H2 ASP A 1 -2.681 9.065 -0.479 1.00 1.00 H new ATOM 0 H3 ASP A 1 -1.849 7.791 0.274 1.00 1.00 H new ATOM 0 HA ASP A 1 -0.993 9.126 -2.239 1.00 1.00 H new ATOM 0 HB2 ASP A 1 0.564 7.170 -2.342 1.00 1.00 H new ATOM 0 HB3 ASP A 1 0.865 8.182 -0.943 1.00 1.00 H new ATOM 15 N PRO A 2 -2.081 7.397 -3.762 1.00 1.00 N ATOM 16 CA PRO A 2 -2.954 6.590 -4.621 1.00 1.00 C ATOM 17 C PRO A 2 -2.599 5.108 -4.578 1.00 1.00 C ATOM 18 O PRO A 2 -3.469 4.247 -4.708 1.00 1.00 O ATOM 19 CB PRO A 2 -2.703 7.160 -6.018 1.00 1.00 C ATOM 20 CG PRO A 2 -1.332 7.737 -5.951 1.00 1.00 C ATOM 21 CD PRO A 2 -1.166 8.248 -4.547 1.00 1.00 C ATOM 0 HA PRO A 2 -3.996 6.642 -4.306 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -2.769 6.383 -6.780 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -3.441 7.921 -6.274 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -0.580 6.983 -6.183 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -1.212 8.542 -6.676 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -0.136 8.153 -4.204 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -1.432 9.302 -4.469 1.00 1.00 H new ATOM 29 N CYS A 3 -1.315 4.818 -4.395 1.00 1.00 N ATOM 30 CA CYS A 3 -0.841 3.440 -4.335 1.00 1.00 C ATOM 31 C CYS A 3 -1.591 2.645 -3.272 1.00 1.00 C ATOM 32 O CYS A 3 -2.133 1.575 -3.548 1.00 1.00 O ATOM 33 CB CYS A 3 0.653 3.411 -4.044 1.00 1.00 C ATOM 34 SG CYS A 3 1.450 1.794 -4.334 1.00 1.00 S ATOM 0 H CYS A 3 -0.583 5.520 -4.286 1.00 1.00 H new ATOM 0 HA CYS A 3 -1.029 2.978 -5.304 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.145 4.161 -4.663 1.00 1.00 H new ATOM 0 HB3 CYS A 3 0.814 3.700 -3.005 1.00 1.00 H new ATOM 39 N TYR A 4 -1.615 3.177 -2.055 1.00 1.00 N ATOM 40 CA TYR A 4 -2.287 2.519 -0.945 1.00 1.00 C ATOM 41 C TYR A 4 -3.750 2.223 -1.264 1.00 1.00 C ATOM 42 O TYR A 4 -4.136 1.066 -1.394 1.00 1.00 O ATOM 43 CB TYR A 4 -2.179 3.368 0.307 1.00 1.00 C ATOM 44 CG TYR A 4 -2.285 2.570 1.587 1.00 1.00 C ATOM 45 CD1 TYR A 4 -3.473 1.945 1.941 1.00 1.00 C ATOM 46 CD2 TYR A 4 -1.194 2.436 2.436 1.00 1.00 C ATOM 47 CE1 TYR A 4 -3.571 1.210 3.107 1.00 1.00 C ATOM 48 CE2 TYR A 4 -1.284 1.703 3.604 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.475 1.091 3.934 1.00 1.00 C ATOM 50 OH TYR A 4 -2.571 0.360 5.095 1.00 1.00 O ATOM 0 H TYR A 4 -1.175 4.065 -1.814 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.790 1.564 -0.774 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -1.227 3.898 0.296 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.964 4.124 0.293 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -4.334 2.035 1.295 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -0.260 2.913 2.179 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -4.503 0.731 3.369 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -0.427 1.610 4.254 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.229 -0.357 4.977 1.00 1.00 H new ATOM 60 N GLU A 5 -4.564 3.269 -1.387 1.00 1.00 N ATOM 61 CA GLU A 5 -5.987 3.097 -1.689 1.00 1.00 C ATOM 62 C GLU A 5 -6.187 2.198 -2.907 1.00 1.00 C ATOM 63 O GLU A 5 -6.923 1.213 -2.841 1.00 1.00 O ATOM 64 CB GLU A 5 -6.656 4.455 -1.922 1.00 1.00 C ATOM 65 CG GLU A 5 -5.805 5.434 -2.717 1.00 1.00 C ATOM 66 CD GLU A 5 -6.472 5.877 -4.004 1.00 1.00 C ATOM 67 OE1 GLU A 5 -7.110 5.030 -4.664 1.00 1.00 O ATOM 68 OE2 GLU A 5 -6.356 7.071 -4.353 1.00 1.00 O ATOM 0 H GLU A 5 -4.267 4.239 -1.283 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.454 2.617 -0.829 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -7.599 4.299 -2.447 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.898 4.900 -0.957 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -5.594 6.309 -2.102 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -4.847 4.970 -2.950 1.00 1.00 H new ATOM 75 N VAL A 6 -5.519 2.525 -4.014 1.00 1.00 N ATOM 76 CA VAL A 6 -5.625 1.721 -5.227 1.00 1.00 C ATOM 77 C VAL A 6 -5.375 0.253 -4.892 1.00 1.00 C ATOM 78 O VAL A 6 -6.007 -0.647 -5.444 1.00 1.00 O ATOM 79 CB VAL A 6 -4.622 2.196 -6.298 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.499 1.182 -7.428 1.00 1.00 C ATOM 81 CG2 VAL A 6 -5.032 3.557 -6.841 1.00 1.00 C ATOM 0 H VAL A 6 -4.904 3.335 -4.094 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.631 1.838 -5.631 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.644 2.288 -5.827 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.785 1.546 -8.167 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.152 0.230 -7.026 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.472 1.044 -7.901 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -4.314 3.879 -7.596 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -6.023 3.486 -7.289 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -5.053 4.282 -6.027 1.00 1.00 H new ATOM 91 N CYS A 7 -4.459 0.038 -3.956 1.00 1.00 N ATOM 92 CA CYS A 7 -4.117 -1.298 -3.492 1.00 1.00 C ATOM 93 C CYS A 7 -5.281 -1.879 -2.701 1.00 1.00 C ATOM 94 O CYS A 7 -5.771 -2.971 -2.985 1.00 1.00 O ATOM 95 CB CYS A 7 -2.884 -1.210 -2.600 1.00 1.00 C ATOM 96 SG CYS A 7 -2.008 -2.778 -2.331 1.00 1.00 S ATOM 0 H CYS A 7 -3.934 0.784 -3.499 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.910 -1.944 -4.346 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.188 -0.495 -3.039 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.184 -0.810 -1.632 1.00 1.00 H new ATOM 101 N LEU A 8 -5.717 -1.113 -1.709 1.00 1.00 N ATOM 102 CA LEU A 8 -6.823 -1.486 -0.848 1.00 1.00 C ATOM 103 C LEU A 8 -8.020 -1.954 -1.661 1.00 1.00 C ATOM 104 O LEU A 8 -8.762 -2.844 -1.244 1.00 1.00 O ATOM 105 CB LEU A 8 -7.207 -0.274 -0.005 1.00 1.00 C ATOM 106 CG LEU A 8 -6.144 0.177 0.991 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.658 1.343 1.823 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.719 -0.982 1.886 1.00 1.00 C ATOM 0 H LEU A 8 -5.306 -0.208 -1.481 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.516 -2.313 -0.208 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.435 0.557 -0.672 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -8.122 -0.504 0.541 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.269 0.512 0.435 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.888 1.653 2.529 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.906 2.177 1.166 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.549 1.035 2.370 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.960 -0.639 2.589 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.584 -1.352 2.437 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.309 -1.784 1.272 1.00 1.00 H new ATOM 120 N GLN A 9 -8.198 -1.341 -2.824 1.00 1.00 N ATOM 121 CA GLN A 9 -9.305 -1.677 -3.715 1.00 1.00 C ATOM 122 C GLN A 9 -9.487 -3.190 -3.833 1.00 1.00 C ATOM 123 O GLN A 9 -10.595 -3.703 -3.675 1.00 1.00 O ATOM 124 CB GLN A 9 -9.070 -1.069 -5.099 1.00 1.00 C ATOM 125 CG GLN A 9 -10.224 -0.211 -5.589 1.00 1.00 C ATOM 126 CD GLN A 9 -10.139 0.087 -7.073 1.00 1.00 C ATOM 127 OE1 GLN A 9 -9.592 1.111 -7.482 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.682 -0.809 -7.889 1.00 1.00 N ATOM 0 H GLN A 9 -7.587 -0.604 -3.175 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.217 -1.260 -3.287 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.164 -0.464 -5.072 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -8.896 -1.872 -5.815 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.165 -0.719 -5.377 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.236 0.727 -5.034 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.125 -1.644 -7.507 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -10.656 -0.662 -8.898 1.00 1.00 H new ATOM 137 N GLN A 10 -8.396 -3.899 -4.110 1.00 1.00 N ATOM 138 CA GLN A 10 -8.444 -5.351 -4.248 1.00 1.00 C ATOM 139 C GLN A 10 -7.083 -5.981 -3.961 1.00 1.00 C ATOM 140 O GLN A 10 -6.576 -6.773 -4.756 1.00 1.00 O ATOM 141 CB GLN A 10 -8.906 -5.736 -5.657 1.00 1.00 C ATOM 142 CG GLN A 10 -10.112 -4.948 -6.142 1.00 1.00 C ATOM 143 CD GLN A 10 -10.629 -5.440 -7.480 1.00 1.00 C ATOM 144 OE1 GLN A 10 -11.661 -6.106 -7.553 1.00 1.00 O ATOM 145 NE2 GLN A 10 -9.911 -5.112 -8.548 1.00 1.00 N ATOM 0 H GLN A 10 -7.470 -3.492 -4.243 1.00 1.00 H new ATOM 0 HA GLN A 10 -9.158 -5.731 -3.517 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -8.081 -5.586 -6.354 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -9.147 -6.799 -5.673 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -10.908 -5.017 -5.401 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -9.844 -3.895 -6.225 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.061 -4.558 -8.441 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -10.209 -5.414 -9.475 1.00 1.00 H new ATOM 154 N HIS A 11 -6.493 -5.630 -2.822 1.00 1.00 N ATOM 155 CA HIS A 11 -5.191 -6.173 -2.444 1.00 1.00 C ATOM 156 C HIS A 11 -5.169 -6.587 -0.974 1.00 1.00 C ATOM 157 O HIS A 11 -5.133 -7.776 -0.658 1.00 1.00 O ATOM 158 CB HIS A 11 -4.086 -5.153 -2.721 1.00 1.00 C ATOM 159 CG HIS A 11 -2.759 -5.777 -3.025 1.00 1.00 C ATOM 160 ND1 HIS A 11 -2.219 -5.817 -4.293 1.00 1.00 N ATOM 161 CD2 HIS A 11 -1.862 -6.389 -2.216 1.00 1.00 C ATOM 162 CE1 HIS A 11 -1.048 -6.426 -4.252 1.00 1.00 C ATOM 163 NE2 HIS A 11 -0.808 -6.783 -3.003 1.00 1.00 N ATOM 0 H HIS A 11 -6.892 -4.976 -2.148 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.012 -7.062 -3.049 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.384 -4.525 -3.561 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -3.981 -4.499 -1.855 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -1.958 -6.539 -1.151 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -0.397 -6.602 -5.096 1.00 1.00 H new ATOM 0 HE2 HIS A 11 0.025 -7.272 -2.676 1.00 1.00 H new ATOM 172 N GLY A 12 -5.190 -5.603 -0.079 1.00 1.00 N ATOM 173 CA GLY A 12 -5.170 -5.898 1.343 1.00 1.00 C ATOM 174 C GLY A 12 -4.668 -4.734 2.176 1.00 1.00 C ATOM 175 O GLY A 12 -4.699 -3.586 1.734 1.00 1.00 O ATOM 0 H GLY A 12 -5.220 -4.610 -0.312 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -6.175 -6.165 1.668 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -4.536 -6.767 1.521 1.00 1.00 H new ATOM 179 N ASN A 13 -4.207 -5.032 3.388 1.00 1.00 N ATOM 180 CA ASN A 13 -3.702 -4.009 4.291 1.00 1.00 C ATOM 181 C ASN A 13 -2.247 -3.675 3.983 1.00 1.00 C ATOM 182 O ASN A 13 -1.726 -4.020 2.924 1.00 1.00 O ATOM 183 CB ASN A 13 -3.815 -4.470 5.747 1.00 1.00 C ATOM 184 CG ASN A 13 -4.947 -5.456 5.976 1.00 1.00 C ATOM 185 OD1 ASN A 13 -6.067 -5.067 6.308 1.00 1.00 O ATOM 186 ND2 ASN A 13 -4.659 -6.741 5.799 1.00 1.00 N ATOM 0 H ASN A 13 -4.174 -5.979 3.766 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.309 -3.116 4.145 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -2.874 -4.930 6.050 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -3.965 -3.600 6.386 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -5.380 -7.449 5.939 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -3.717 -7.019 5.524 1.00 1.00 H new ATOM 193 N VAL A 14 -1.601 -3.005 4.930 1.00 1.00 N ATOM 194 CA VAL A 14 -0.206 -2.616 4.796 1.00 1.00 C ATOM 195 C VAL A 14 0.672 -3.813 4.406 1.00 1.00 C ATOM 196 O VAL A 14 0.850 -4.092 3.224 1.00 1.00 O ATOM 197 CB VAL A 14 0.296 -1.993 6.115 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.795 -1.731 6.071 1.00 1.00 C ATOM 199 CG2 VAL A 14 -0.462 -0.710 6.418 1.00 1.00 C ATOM 0 H VAL A 14 -2.030 -2.718 5.810 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.135 -1.876 3.999 1.00 1.00 H new ATOM 0 HB VAL A 14 0.108 -2.709 6.915 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.116 -1.292 7.016 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.324 -2.670 5.909 1.00 1.00 H new ATOM 0 HG13 VAL A 14 2.020 -1.043 5.256 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -0.096 -0.283 7.352 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.309 0.003 5.608 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -1.526 -0.929 6.512 1.00 1.00 H new ATOM 209 N LYS A 15 1.195 -4.520 5.414 1.00 1.00 N ATOM 210 CA LYS A 15 2.042 -5.697 5.232 1.00 1.00 C ATOM 211 C LYS A 15 2.536 -5.888 3.785 1.00 1.00 C ATOM 212 O LYS A 15 3.291 -5.063 3.265 1.00 1.00 O ATOM 213 CB LYS A 15 1.270 -6.913 5.727 1.00 1.00 C ATOM 214 CG LYS A 15 0.697 -6.718 7.121 1.00 1.00 C ATOM 215 CD LYS A 15 -0.823 -6.622 7.104 1.00 1.00 C ATOM 216 CE LYS A 15 -1.458 -7.811 6.398 1.00 1.00 C ATOM 217 NZ LYS A 15 -2.545 -8.424 7.210 1.00 1.00 N ATOM 0 H LYS A 15 1.037 -4.284 6.394 1.00 1.00 H new ATOM 0 HA LYS A 15 2.953 -5.558 5.814 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.458 -7.130 5.032 1.00 1.00 H new ATOM 0 HB3 LYS A 15 1.929 -7.781 5.728 1.00 1.00 H new ATOM 0 HG2 LYS A 15 1.001 -7.549 7.758 1.00 1.00 H new ATOM 0 HG3 LYS A 15 1.113 -5.811 7.560 1.00 1.00 H new ATOM 0 HD2 LYS A 15 -1.195 -6.566 8.127 1.00 1.00 H new ATOM 0 HD3 LYS A 15 -1.123 -5.701 6.605 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -1.860 -7.490 5.437 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -0.694 -8.560 6.190 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -3.135 -9.026 6.601 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -2.129 -9.001 7.969 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -3.131 -7.674 7.628 1.00 1.00 H new ATOM 231 N GLU A 16 2.122 -6.985 3.148 1.00 1.00 N ATOM 232 CA GLU A 16 2.533 -7.292 1.778 1.00 1.00 C ATOM 233 C GLU A 16 2.445 -6.067 0.871 1.00 1.00 C ATOM 234 O GLU A 16 3.455 -5.595 0.344 1.00 1.00 O ATOM 235 CB GLU A 16 1.663 -8.418 1.213 1.00 1.00 C ATOM 236 CG GLU A 16 2.299 -9.794 1.328 1.00 1.00 C ATOM 237 CD GLU A 16 1.284 -10.915 1.216 1.00 1.00 C ATOM 238 OE1 GLU A 16 0.373 -10.809 0.368 1.00 1.00 O ATOM 239 OE2 GLU A 16 1.401 -11.900 1.975 1.00 1.00 O ATOM 0 H GLU A 16 1.499 -7.678 3.562 1.00 1.00 H new ATOM 0 HA GLU A 16 3.575 -7.610 1.809 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.707 -8.424 1.736 1.00 1.00 H new ATOM 0 HB3 GLU A 16 1.452 -8.211 0.164 1.00 1.00 H new ATOM 0 HG2 GLU A 16 3.051 -9.910 0.547 1.00 1.00 H new ATOM 0 HG3 GLU A 16 2.818 -9.872 2.284 1.00 1.00 H new ATOM 246 N CYS A 17 1.231 -5.563 0.687 1.00 1.00 N ATOM 247 CA CYS A 17 1.007 -4.400 -0.163 1.00 1.00 C ATOM 248 C CYS A 17 2.005 -3.286 0.148 1.00 1.00 C ATOM 249 O CYS A 17 2.368 -2.507 -0.732 1.00 1.00 O ATOM 250 CB CYS A 17 -0.422 -3.887 0.009 1.00 1.00 C ATOM 251 SG CYS A 17 -0.741 -2.301 -0.822 1.00 1.00 S ATOM 0 H CYS A 17 0.386 -5.941 1.115 1.00 1.00 H new ATOM 0 HA CYS A 17 1.155 -4.708 -1.198 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -1.115 -4.634 -0.378 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.633 -3.777 1.073 1.00 1.00 H new ATOM 256 N GLU A 18 2.449 -3.218 1.398 1.00 1.00 N ATOM 257 CA GLU A 18 3.410 -2.203 1.809 1.00 1.00 C ATOM 258 C GLU A 18 4.695 -2.350 1.009 1.00 1.00 C ATOM 259 O GLU A 18 5.175 -1.395 0.398 1.00 1.00 O ATOM 260 CB GLU A 18 3.709 -2.319 3.304 1.00 1.00 C ATOM 261 CG GLU A 18 4.340 -1.069 3.896 1.00 1.00 C ATOM 262 CD GLU A 18 5.208 -1.371 5.102 1.00 1.00 C ATOM 263 OE1 GLU A 18 5.752 -2.493 5.176 1.00 1.00 O ATOM 264 OE2 GLU A 18 5.345 -0.485 5.972 1.00 1.00 O ATOM 0 H GLU A 18 2.159 -3.852 2.142 1.00 1.00 H new ATOM 0 HA GLU A 18 2.979 -1.220 1.617 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.782 -2.535 3.836 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.376 -3.165 3.468 1.00 1.00 H new ATOM 0 HG2 GLU A 18 4.942 -0.574 3.134 1.00 1.00 H new ATOM 0 HG3 GLU A 18 3.554 -0.371 4.184 1.00 1.00 H new ATOM 271 N GLU A 19 5.238 -3.561 1.005 1.00 1.00 N ATOM 272 CA GLU A 19 6.459 -3.842 0.264 1.00 1.00 C ATOM 273 C GLU A 19 6.199 -3.765 -1.238 1.00 1.00 C ATOM 274 O GLU A 19 7.103 -3.475 -2.022 1.00 1.00 O ATOM 275 CB GLU A 19 7.003 -5.224 0.633 1.00 1.00 C ATOM 276 CG GLU A 19 6.078 -6.367 0.249 1.00 1.00 C ATOM 277 CD GLU A 19 6.826 -7.662 0.000 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.481 -8.159 0.940 1.00 1.00 O ATOM 279 OE2 GLU A 19 6.757 -8.179 -1.135 1.00 1.00 O ATOM 0 H GLU A 19 4.853 -4.362 1.506 1.00 1.00 H new ATOM 0 HA GLU A 19 7.203 -3.091 0.530 1.00 1.00 H new ATOM 0 HB2 GLU A 19 7.966 -5.368 0.144 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.183 -5.259 1.708 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.347 -6.521 1.043 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.522 -6.094 -0.648 1.00 1.00 H new ATOM 286 N ALA A 20 4.954 -4.029 -1.632 1.00 1.00 N ATOM 287 CA ALA A 20 4.571 -3.991 -3.039 1.00 1.00 C ATOM 288 C ALA A 20 4.391 -2.557 -3.534 1.00 1.00 C ATOM 289 O ALA A 20 4.661 -2.255 -4.697 1.00 1.00 O ATOM 290 CB ALA A 20 3.293 -4.788 -3.257 1.00 1.00 C ATOM 0 H ALA A 20 4.195 -4.271 -0.995 1.00 1.00 H new ATOM 0 HA ALA A 20 5.378 -4.442 -3.616 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.017 -4.752 -4.311 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.455 -5.824 -2.959 1.00 1.00 H new ATOM 0 HB3 ALA A 20 2.490 -4.359 -2.657 1.00 1.00 H new ATOM 296 N CYS A 21 3.934 -1.675 -2.648 1.00 1.00 N ATOM 297 CA CYS A 21 3.720 -0.276 -3.001 1.00 1.00 C ATOM 298 C CYS A 21 5.049 0.476 -3.068 1.00 1.00 C ATOM 299 O CYS A 21 5.167 1.482 -3.767 1.00 1.00 O ATOM 300 CB CYS A 21 2.790 0.390 -1.983 1.00 1.00 C ATOM 301 SG CYS A 21 1.119 0.762 -2.616 1.00 1.00 S ATOM 0 H CYS A 21 3.705 -1.905 -1.681 1.00 1.00 H new ATOM 0 HA CYS A 21 3.254 -0.239 -3.985 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.699 -0.260 -1.113 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.250 1.317 -1.641 1.00 1.00 H new ATOM 306 N LYS A 22 6.043 -0.021 -2.332 1.00 1.00 N ATOM 307 CA LYS A 22 7.370 0.593 -2.297 1.00 1.00 C ATOM 308 C LYS A 22 7.279 2.111 -2.158 1.00 1.00 C ATOM 309 O LYS A 22 7.874 2.855 -2.937 1.00 1.00 O ATOM 310 CB LYS A 22 8.163 0.225 -3.553 1.00 1.00 C ATOM 311 CG LYS A 22 7.480 0.633 -4.845 1.00 1.00 C ATOM 312 CD LYS A 22 8.412 0.495 -6.039 1.00 1.00 C ATOM 313 CE LYS A 22 8.895 -0.938 -6.211 1.00 1.00 C ATOM 314 NZ LYS A 22 8.577 -1.473 -7.564 1.00 1.00 N ATOM 0 H LYS A 22 5.953 -0.853 -1.748 1.00 1.00 H new ATOM 0 HA LYS A 22 7.891 0.205 -1.422 1.00 1.00 H new ATOM 0 HB2 LYS A 22 9.143 0.699 -3.505 1.00 1.00 H new ATOM 0 HB3 LYS A 22 8.330 -0.852 -3.565 1.00 1.00 H new ATOM 0 HG2 LYS A 22 6.595 0.016 -5.000 1.00 1.00 H new ATOM 0 HG3 LYS A 22 7.139 1.665 -4.767 1.00 1.00 H new ATOM 0 HD2 LYS A 22 7.895 0.816 -6.943 1.00 1.00 H new ATOM 0 HD3 LYS A 22 9.269 1.155 -5.910 1.00 1.00 H new ATOM 0 HE2 LYS A 22 9.972 -0.980 -6.048 1.00 1.00 H new ATOM 0 HE3 LYS A 22 8.433 -1.570 -5.453 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 8.922 -2.451 -7.641 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 7.547 -1.457 -7.711 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 9.039 -0.885 -8.287 1.00 1.00 H new ATOM 328 N HIS A 23 6.532 2.561 -1.156 1.00 1.00 N ATOM 329 CA HIS A 23 6.362 3.987 -0.908 1.00 1.00 C ATOM 330 C HIS A 23 6.863 4.358 0.488 1.00 1.00 C ATOM 331 O HIS A 23 6.151 4.182 1.476 1.00 1.00 O ATOM 332 CB HIS A 23 4.890 4.376 -1.054 1.00 1.00 C ATOM 333 CG HIS A 23 4.554 4.955 -2.393 1.00 1.00 C ATOM 334 ND1 HIS A 23 5.157 6.088 -2.897 1.00 1.00 N ATOM 335 CD2 HIS A 23 3.671 4.550 -3.337 1.00 1.00 C ATOM 336 CE1 HIS A 23 4.660 6.356 -4.091 1.00 1.00 C ATOM 337 NE2 HIS A 23 3.757 5.437 -4.382 1.00 1.00 N ATOM 0 H HIS A 23 6.034 1.957 -0.502 1.00 1.00 H new ATOM 0 HA HIS A 23 6.951 4.534 -1.644 1.00 1.00 H new ATOM 0 HB2 HIS A 23 4.271 3.495 -0.883 1.00 1.00 H new ATOM 0 HB3 HIS A 23 4.635 5.100 -0.280 1.00 1.00 H new ATOM 0 HD2 HIS A 23 3.021 3.690 -3.279 1.00 1.00 H new ATOM 0 HE1 HIS A 23 4.944 7.185 -4.722 1.00 1.00 H new ATOM 0 HE2 HIS A 23 3.212 5.393 -5.243 1.00 1.00 H new ATOM 346 N PRO A 24 8.101 4.876 0.590 1.00 1.00 N ATOM 347 CA PRO A 24 8.688 5.267 1.876 1.00 1.00 C ATOM 348 C PRO A 24 7.997 6.482 2.486 1.00 1.00 C ATOM 349 O PRO A 24 8.608 7.537 2.658 1.00 1.00 O ATOM 350 CB PRO A 24 10.141 5.596 1.523 1.00 1.00 C ATOM 351 CG PRO A 24 10.108 5.961 0.080 1.00 1.00 C ATOM 352 CD PRO A 24 9.024 5.120 -0.535 1.00 1.00 C ATOM 0 HA PRO A 24 8.587 4.480 2.623 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.519 6.418 2.131 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.794 4.742 1.700 1.00 1.00 H new ATOM 0 HG2 PRO A 24 9.899 7.023 -0.049 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.070 5.766 -0.394 1.00 1.00 H new ATOM 0 HD2 PRO A 24 8.529 5.640 -1.355 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.419 4.188 -0.940 1.00 1.00 H new ATOM 360 N VAL A 25 6.721 6.322 2.817 1.00 1.00 N ATOM 361 CA VAL A 25 5.947 7.400 3.414 1.00 1.00 C ATOM 362 C VAL A 25 6.216 7.480 4.914 1.00 1.00 C ATOM 363 O VAL A 25 7.158 6.864 5.413 1.00 1.00 O ATOM 364 CB VAL A 25 4.426 7.229 3.177 1.00 1.00 C ATOM 365 CG1 VAL A 25 3.766 8.582 2.953 1.00 1.00 C ATOM 366 CG2 VAL A 25 4.151 6.303 1.999 1.00 1.00 C ATOM 0 H VAL A 25 6.201 5.455 2.681 1.00 1.00 H new ATOM 0 HA VAL A 25 6.264 8.323 2.929 1.00 1.00 H new ATOM 0 HB VAL A 25 3.998 6.773 4.070 1.00 1.00 H new ATOM 0 HG11 VAL A 25 2.698 8.443 2.788 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.919 9.211 3.830 1.00 1.00 H new ATOM 0 HG13 VAL A 25 4.208 9.063 2.080 1.00 1.00 H new ATOM 0 HG21 VAL A 25 3.075 6.203 1.858 1.00 1.00 H new ATOM 0 HG22 VAL A 25 4.598 6.720 1.096 1.00 1.00 H new ATOM 0 HG23 VAL A 25 4.583 5.322 2.198 1.00 1.00 H new ATOM 376 N GLU A 26 5.391 8.236 5.630 1.00 1.00 N ATOM 377 CA GLU A 26 5.546 8.387 7.065 1.00 1.00 C ATOM 378 C GLU A 26 5.179 7.095 7.791 1.00 1.00 C ATOM 379 O GLU A 26 4.239 7.062 8.586 1.00 1.00 O ATOM 380 CB GLU A 26 4.671 9.538 7.561 1.00 1.00 C ATOM 381 CG GLU A 26 3.272 9.551 6.966 1.00 1.00 C ATOM 382 CD GLU A 26 2.279 10.306 7.828 1.00 1.00 C ATOM 383 OE1 GLU A 26 2.564 11.470 8.180 1.00 1.00 O ATOM 384 OE2 GLU A 26 1.217 9.734 8.151 1.00 1.00 O ATOM 0 H GLU A 26 4.606 8.754 5.235 1.00 1.00 H new ATOM 0 HA GLU A 26 6.591 8.611 7.280 1.00 1.00 H new ATOM 0 HB2 GLU A 26 4.593 9.480 8.647 1.00 1.00 H new ATOM 0 HB3 GLU A 26 5.163 10.482 7.327 1.00 1.00 H new ATOM 0 HG2 GLU A 26 3.307 10.005 5.976 1.00 1.00 H new ATOM 0 HG3 GLU A 26 2.927 8.525 6.835 1.00 1.00 H new ATOM 391 N TYR A 27 5.926 6.030 7.512 1.00 1.00 N ATOM 392 CA TYR A 27 5.678 4.736 8.137 1.00 1.00 C ATOM 393 C TYR A 27 6.968 4.148 8.700 1.00 1.00 C ATOM 394 O TYR A 27 6.896 3.443 9.729 1.00 1.00 O ATOM 395 CB TYR A 27 5.060 3.769 7.125 1.00 1.00 C ATOM 396 CG TYR A 27 3.943 2.926 7.696 1.00 1.00 C ATOM 397 CD1 TYR A 27 4.216 1.759 8.398 1.00 1.00 C ATOM 398 CD2 TYR A 27 2.614 3.297 7.531 1.00 1.00 C ATOM 399 CE1 TYR A 27 3.197 0.985 8.920 1.00 1.00 C ATOM 400 CE2 TYR A 27 1.589 2.528 8.051 1.00 1.00 C ATOM 401 CZ TYR A 27 1.886 1.374 8.744 1.00 1.00 C ATOM 402 OH TYR A 27 0.869 0.606 9.262 1.00 1.00 O ATOM 403 OXT TYR A 27 8.039 4.395 8.107 1.00 1.00 O ATOM 0 H TYR A 27 6.708 6.039 6.857 1.00 1.00 H new ATOM 0 HA TYR A 27 4.979 4.885 8.960 1.00 1.00 H new ATOM 0 HB2 TYR A 27 4.677 4.339 6.278 1.00 1.00 H new ATOM 0 HB3 TYR A 27 5.840 3.112 6.741 1.00 1.00 H new ATOM 0 HD1 TYR A 27 5.242 1.451 8.538 1.00 1.00 H new ATOM 0 HD2 TYR A 27 2.378 4.200 6.988 1.00 1.00 H new ATOM 0 HE1 TYR A 27 3.426 0.080 9.463 1.00 1.00 H new ATOM 0 HE2 TYR A 27 0.561 2.830 7.915 1.00 1.00 H new ATOM 0 HH TYR A 27 0.037 1.124 9.265 1.00 1.00 H new TER 413 TYR A 27