USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 228 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 HIS : no HE2:sc= 0.44 K(o=0.44,f=-3.1!) USER MOD Single : A 8 ASN :FLIP amide:sc= -0.02 F(o=-1.8,f=-0.02) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 16 ASN : amide:sc= -0.108 K(o=-0.11,f=-4.8!) USER MOD Single : A 23 GLN : amide:sc= -0.253 K(o=-0.25,f=-1.1) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.619 K(o=-0.62,f=-2) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 0.347 2.295 -10.277 1.00 1.05 N ATOM 14 CA CYS A 2 -0.286 2.704 -9.033 1.00 0.76 C ATOM 15 C CYS A 2 -0.597 1.466 -8.239 1.00 0.64 C ATOM 16 O CYS A 2 -1.269 0.513 -8.636 1.00 0.82 O ATOM 17 CB CYS A 2 -1.565 3.505 -9.300 1.00 0.94 C ATOM 18 SG CYS A 2 -2.258 4.314 -7.817 1.00 0.92 S ATOM 0 HA CYS A 2 0.389 3.352 -8.475 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -1.355 4.266 -10.052 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -2.317 2.839 -9.723 1.00 0.94 H new ATOM 23 N GLY A 3 -0.047 1.456 -7.028 1.00 0.51 N ATOM 24 CA GLY A 3 -0.230 0.334 -6.127 1.00 0.60 C ATOM 25 C GLY A 3 -1.692 0.043 -5.872 1.00 0.51 C ATOM 26 O GLY A 3 -2.444 0.926 -5.446 1.00 0.55 O ATOM 0 H GLY A 3 0.526 2.212 -6.653 1.00 0.51 H new ATOM 0 HA2 GLY A 3 0.247 -0.551 -6.548 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.268 0.544 -5.181 1.00 0.60 H new ATOM 30 N ILE A 4 -2.098 -1.187 -6.160 1.00 0.46 N ATOM 31 CA ILE A 4 -3.482 -1.602 -5.991 1.00 0.44 C ATOM 32 C ILE A 4 -3.686 -2.166 -4.609 1.00 0.39 C ATOM 33 O ILE A 4 -2.803 -2.410 -3.783 1.00 0.41 O ATOM 34 CB ILE A 4 -3.900 -2.641 -7.053 1.00 0.46 C ATOM 35 CG1 ILE A 4 -2.929 -3.825 -7.055 1.00 0.45 C ATOM 36 CG2 ILE A 4 -3.969 -1.989 -8.429 1.00 0.66 C ATOM 37 CD1 ILE A 4 -3.264 -4.888 -8.079 1.00 0.75 C ATOM 0 H ILE A 4 -1.482 -1.919 -6.514 1.00 0.46 H new ATOM 0 HA ILE A 4 -4.111 -0.722 -6.122 1.00 0.44 H new ATOM 0 HB ILE A 4 -4.892 -3.019 -6.804 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -1.921 -3.456 -7.245 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -2.921 -4.278 -6.064 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.265 -2.732 -9.169 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -4.701 -1.182 -8.413 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -2.990 -1.586 -8.690 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -2.532 -5.694 -8.020 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -4.259 -5.286 -7.878 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -3.243 -4.451 -9.077 1.00 0.75 H new ATOM 49 N LEU A 5 -4.963 -2.433 -4.346 1.00 0.45 N ATOM 50 CA LEU A 5 -5.459 -2.735 -2.998 1.00 0.57 C ATOM 51 C LEU A 5 -4.952 -4.054 -2.466 1.00 0.54 C ATOM 52 O LEU A 5 -5.314 -4.583 -1.416 1.00 0.78 O ATOM 53 CB LEU A 5 -6.989 -2.706 -3.000 1.00 0.72 C ATOM 54 CG LEU A 5 -7.669 -3.707 -3.942 1.00 0.75 C ATOM 55 CD1 LEU A 5 -8.113 -4.947 -3.183 1.00 1.02 C ATOM 56 CD2 LEU A 5 -8.847 -3.058 -4.654 1.00 1.25 C ATOM 0 H LEU A 5 -5.689 -2.447 -5.062 1.00 0.45 H new ATOM 0 HA LEU A 5 -5.073 -1.968 -2.327 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -7.340 -2.894 -1.985 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -7.315 -1.701 -3.269 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.943 -4.014 -4.695 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -8.593 -5.643 -3.871 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -7.245 -5.426 -2.729 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -8.820 -4.663 -2.403 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -9.316 -3.784 -5.318 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -9.574 -2.717 -3.917 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -8.495 -2.207 -5.238 1.00 1.25 H new ATOM 68 N HIS A 6 -4.052 -4.644 -3.244 1.00 0.45 N ATOM 69 CA HIS A 6 -3.341 -5.849 -2.831 1.00 0.63 C ATOM 70 C HIS A 6 -2.099 -6.015 -3.667 1.00 0.57 C ATOM 71 O HIS A 6 -1.726 -7.056 -4.209 1.00 0.79 O ATOM 72 CB HIS A 6 -4.229 -7.104 -2.911 1.00 0.86 C ATOM 73 CG HIS A 6 -4.836 -7.378 -4.257 1.00 0.90 C ATOM 74 ND1 HIS A 6 -4.098 -7.644 -5.392 1.00 1.09 N ATOM 75 CD2 HIS A 6 -6.133 -7.445 -4.637 1.00 0.95 C ATOM 76 CE1 HIS A 6 -4.919 -7.862 -6.403 1.00 1.23 C ATOM 77 NE2 HIS A 6 -6.158 -7.750 -5.972 1.00 1.17 N ATOM 0 H HIS A 6 -3.796 -4.305 -4.171 1.00 0.45 H new ATOM 0 HA HIS A 6 -3.059 -5.732 -1.785 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -3.634 -7.969 -2.617 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -5.033 -7.007 -2.182 1.00 0.86 H new ATOM 0 HD1 HIS A 6 -3.080 -7.668 -5.442 1.00 1.09 H new ATOM 0 HD2 HIS A 6 -6.993 -7.287 -4.003 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -4.623 -8.094 -7.416 1.00 1.23 H new ATOM 86 N ASP A 7 -1.394 -4.896 -3.804 1.00 0.37 N ATOM 87 CA ASP A 7 -0.128 -4.873 -4.541 1.00 0.33 C ATOM 88 C ASP A 7 1.011 -4.845 -3.564 1.00 0.31 C ATOM 89 O ASP A 7 1.097 -4.104 -2.585 1.00 0.44 O ATOM 90 CB ASP A 7 -0.051 -3.661 -5.476 1.00 0.39 C ATOM 91 CG ASP A 7 1.188 -3.687 -6.359 1.00 0.58 C ATOM 92 OD1 ASP A 7 1.446 -4.735 -6.989 1.00 0.96 O ATOM 93 OD2 ASP A 7 1.904 -2.665 -6.426 1.00 0.97 O ATOM 0 H ASP A 7 -1.674 -3.995 -3.417 1.00 0.37 H new ATOM 0 HA ASP A 7 -0.066 -5.771 -5.156 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.941 -3.633 -6.104 1.00 0.39 H new ATOM 0 HB3 ASP A 7 -0.051 -2.747 -4.882 1.00 0.39 H new ATOM 98 N ASN A 8 1.959 -5.746 -3.827 1.00 0.37 N ATOM 99 CA ASN A 8 3.157 -5.888 -2.991 1.00 0.39 C ATOM 100 C ASN A 8 3.901 -4.576 -2.884 1.00 0.41 C ATOM 101 O ASN A 8 4.175 -3.818 -3.817 1.00 0.57 O ATOM 102 CB ASN A 8 4.091 -6.987 -3.532 1.00 0.55 C ATOM 103 CG ASN A 8 4.845 -6.620 -4.811 1.00 1.40 C ATOM 104 OD1 ASN A 8 4.234 -5.838 -5.692 1.00 2.09 O flip ATOM 105 ND2 ASN A 8 5.981 -7.057 -5.008 1.00 2.19 N flip ATOM 0 H ASN A 8 1.922 -6.392 -4.616 1.00 0.37 H new ATOM 0 HA ASN A 8 2.826 -6.182 -1.995 1.00 0.39 H new ATOM 0 HB2 ASN A 8 4.817 -7.239 -2.759 1.00 0.55 H new ATOM 0 HB3 ASN A 8 3.501 -7.884 -3.720 1.00 0.55 H new ATOM 0 HD21 ASN A 8 6.425 -7.656 -4.312 1.00 2.19 H new ATOM 0 HD22 ASN A 8 6.477 -6.819 -5.867 1.00 2.19 H new ATOM 112 N CYS A 9 4.253 -4.271 -1.639 1.00 0.34 N ATOM 113 CA CYS A 9 4.988 -3.049 -1.314 1.00 0.41 C ATOM 114 C CYS A 9 5.433 -3.105 0.121 1.00 0.44 C ATOM 115 O CYS A 9 4.821 -3.637 1.047 1.00 0.62 O ATOM 116 CB CYS A 9 4.117 -1.807 -1.552 1.00 0.59 C ATOM 117 SG CYS A 9 2.582 -1.775 -0.568 1.00 1.11 S ATOM 0 H CYS A 9 4.040 -4.857 -0.832 1.00 0.34 H new ATOM 0 HA CYS A 9 5.860 -2.977 -1.964 1.00 0.41 H new ATOM 0 HB2 CYS A 9 4.702 -0.917 -1.322 1.00 0.59 H new ATOM 0 HB3 CYS A 9 3.859 -1.754 -2.610 1.00 0.59 H new ATOM 122 N VAL A 10 6.611 -2.537 0.340 1.00 0.51 N ATOM 123 CA VAL A 10 7.172 -2.433 1.680 1.00 0.66 C ATOM 124 C VAL A 10 6.577 -1.240 2.380 1.00 0.62 C ATOM 125 O VAL A 10 6.091 -0.246 1.830 1.00 0.93 O ATOM 126 CB VAL A 10 8.713 -2.324 1.656 1.00 0.93 C ATOM 127 CG1 VAL A 10 9.334 -3.617 1.149 1.00 1.70 C ATOM 128 CG2 VAL A 10 9.166 -1.148 0.802 1.00 1.52 C ATOM 0 H VAL A 10 7.197 -2.141 -0.394 1.00 0.51 H new ATOM 0 HA VAL A 10 6.922 -3.345 2.222 1.00 0.66 H new ATOM 0 HB VAL A 10 9.052 -2.152 2.678 1.00 0.93 H new ATOM 0 HG11 VAL A 10 10.420 -3.520 1.140 1.00 1.70 H new ATOM 0 HG12 VAL A 10 9.049 -4.439 1.805 1.00 1.70 H new ATOM 0 HG13 VAL A 10 8.979 -3.819 0.138 1.00 1.70 H new ATOM 0 HG21 VAL A 10 10.255 -1.096 0.803 1.00 1.52 H new ATOM 0 HG22 VAL A 10 8.810 -1.282 -0.220 1.00 1.52 H new ATOM 0 HG23 VAL A 10 8.758 -0.223 1.210 1.00 1.52 H new ATOM 138 N TYR A 11 6.609 -1.335 3.705 1.00 0.92 N ATOM 139 CA TYR A 11 6.009 -0.328 4.569 1.00 1.15 C ATOM 140 C TYR A 11 6.866 0.910 4.567 1.00 1.00 C ATOM 141 O TYR A 11 7.647 1.252 5.456 1.00 1.61 O ATOM 142 CB TYR A 11 5.861 -0.872 5.996 1.00 1.97 C ATOM 143 CG TYR A 11 4.910 -0.080 6.872 1.00 2.55 C ATOM 144 CD1 TYR A 11 5.307 1.100 7.491 1.00 2.90 C ATOM 145 CD2 TYR A 11 3.611 -0.522 7.077 1.00 3.30 C ATOM 146 CE1 TYR A 11 4.431 1.816 8.285 1.00 3.82 C ATOM 147 CE2 TYR A 11 2.733 0.186 7.869 1.00 4.26 C ATOM 148 CZ TYR A 11 3.144 1.354 8.470 1.00 4.46 C ATOM 149 OH TYR A 11 2.266 2.065 9.255 1.00 5.54 O ATOM 0 H TYR A 11 7.049 -2.107 4.206 1.00 0.92 H new ATOM 0 HA TYR A 11 5.017 -0.077 4.193 1.00 1.15 H new ATOM 0 HB2 TYR A 11 5.514 -1.904 5.944 1.00 1.97 H new ATOM 0 HB3 TYR A 11 6.843 -0.889 6.469 1.00 1.97 H new ATOM 0 HD1 TYR A 11 6.314 1.462 7.349 1.00 2.90 H new ATOM 0 HD2 TYR A 11 3.282 -1.437 6.608 1.00 3.30 H new ATOM 0 HE1 TYR A 11 4.752 2.732 8.758 1.00 3.82 H new ATOM 0 HE2 TYR A 11 1.726 -0.174 8.018 1.00 4.26 H new ATOM 0 HH TYR A 11 1.402 1.603 9.280 1.00 5.54 H new ATOM 159 N VAL A 12 6.742 1.637 3.464 1.00 0.59 N ATOM 160 CA VAL A 12 7.417 2.916 3.300 1.00 0.92 C ATOM 161 C VAL A 12 6.453 3.929 2.726 1.00 0.73 C ATOM 162 O VAL A 12 6.254 4.153 1.530 1.00 1.16 O ATOM 163 CB VAL A 12 8.684 2.794 2.414 1.00 1.65 C ATOM 164 CG1 VAL A 12 8.352 2.275 1.019 1.00 2.26 C ATOM 165 CG2 VAL A 12 9.421 4.125 2.331 1.00 2.45 C ATOM 0 H VAL A 12 6.175 1.358 2.663 1.00 0.59 H new ATOM 0 HA VAL A 12 7.750 3.252 4.282 1.00 0.92 H new ATOM 0 HB VAL A 12 9.341 2.065 2.888 1.00 1.65 H new ATOM 0 HG11 VAL A 12 9.266 2.204 0.430 1.00 2.26 H new ATOM 0 HG12 VAL A 12 7.893 1.289 1.097 1.00 2.26 H new ATOM 0 HG13 VAL A 12 7.659 2.960 0.531 1.00 2.26 H new ATOM 0 HG21 VAL A 12 10.306 4.013 1.704 1.00 2.45 H new ATOM 0 HG22 VAL A 12 8.763 4.879 1.899 1.00 2.45 H new ATOM 0 HG23 VAL A 12 9.722 4.437 3.331 1.00 2.45 H new ATOM 175 N PRO A 13 5.754 4.619 3.646 1.00 1.01 N ATOM 176 CA PRO A 13 4.770 5.650 3.287 1.00 1.29 C ATOM 177 C PRO A 13 5.390 6.772 2.496 1.00 1.09 C ATOM 178 O PRO A 13 4.880 7.347 1.527 1.00 1.07 O ATOM 179 CB PRO A 13 4.260 6.162 4.638 1.00 2.06 C ATOM 180 CG PRO A 13 4.596 5.086 5.613 1.00 2.35 C ATOM 181 CD PRO A 13 5.858 4.447 5.106 1.00 1.71 C ATOM 0 HA PRO A 13 3.979 5.251 2.652 1.00 1.29 H new ATOM 0 HB2 PRO A 13 4.739 7.103 4.909 1.00 2.06 H new ATOM 0 HB3 PRO A 13 3.186 6.347 4.610 1.00 2.06 H new ATOM 0 HG2 PRO A 13 4.741 5.496 6.612 1.00 2.35 H new ATOM 0 HG3 PRO A 13 3.789 4.356 5.682 1.00 2.35 H new ATOM 0 HD2 PRO A 13 6.746 4.934 5.507 1.00 1.71 H new ATOM 0 HD3 PRO A 13 5.918 3.395 5.385 1.00 1.71 H new ATOM 189 N ALA A 14 6.609 7.106 2.926 1.00 1.33 N ATOM 190 CA ALA A 14 7.407 8.158 2.299 1.00 1.64 C ATOM 191 C ALA A 14 7.509 7.949 0.811 1.00 1.58 C ATOM 192 O ALA A 14 7.489 8.835 -0.044 1.00 1.81 O ATOM 193 CB ALA A 14 8.795 8.201 2.918 1.00 2.17 C ATOM 0 H ALA A 14 7.068 6.655 3.717 1.00 1.33 H new ATOM 0 HA ALA A 14 6.908 9.111 2.473 1.00 1.64 H new ATOM 0 HB1 ALA A 14 9.381 8.988 2.443 1.00 2.17 H new ATOM 0 HB2 ALA A 14 8.711 8.405 3.986 1.00 2.17 H new ATOM 0 HB3 ALA A 14 9.290 7.241 2.769 1.00 2.17 H new ATOM 199 N GLN A 15 7.598 6.672 0.452 1.00 1.44 N ATOM 200 CA GLN A 15 7.757 6.280 -0.941 1.00 1.44 C ATOM 201 C GLN A 15 6.634 5.365 -1.345 1.00 1.09 C ATOM 202 O GLN A 15 6.740 4.368 -2.062 1.00 1.16 O ATOM 203 CB GLN A 15 9.105 5.586 -1.152 1.00 1.84 C ATOM 204 CG GLN A 15 10.302 6.441 -0.769 1.00 2.46 C ATOM 205 CD GLN A 15 11.616 5.710 -0.943 1.00 2.98 C ATOM 206 OE1 GLN A 15 12.090 5.034 -0.029 1.00 3.41 O ATOM 207 NE2 GLN A 15 12.217 5.841 -2.113 1.00 3.57 N ATOM 0 H GLN A 15 7.563 5.892 1.108 1.00 1.44 H new ATOM 0 HA GLN A 15 7.729 7.175 -1.563 1.00 1.44 H new ATOM 0 HB2 GLN A 15 9.125 4.666 -0.567 1.00 1.84 H new ATOM 0 HB3 GLN A 15 9.195 5.299 -2.200 1.00 1.84 H new ATOM 0 HG2 GLN A 15 10.309 7.344 -1.379 1.00 2.46 H new ATOM 0 HG3 GLN A 15 10.201 6.758 0.269 1.00 2.46 H new ATOM 0 HE21 GLN A 15 11.791 6.410 -2.844 1.00 3.57 H new ATOM 0 HE22 GLN A 15 13.107 5.373 -2.285 1.00 3.57 H new ATOM 216 N ASN A 16 5.450 5.710 -0.840 1.00 0.85 N ATOM 217 CA ASN A 16 4.238 4.951 -1.138 1.00 0.74 C ATOM 218 C ASN A 16 3.817 5.202 -2.564 1.00 0.63 C ATOM 219 O ASN A 16 3.465 6.285 -3.031 1.00 0.65 O ATOM 220 CB ASN A 16 3.102 5.339 -0.189 1.00 0.93 C ATOM 221 CG ASN A 16 1.850 4.507 -0.408 1.00 0.87 C ATOM 222 OD1 ASN A 16 1.027 4.811 -1.267 1.00 1.63 O ATOM 223 ND2 ASN A 16 1.694 3.455 0.379 1.00 1.28 N ATOM 0 H ASN A 16 5.305 6.509 -0.223 1.00 0.85 H new ATOM 0 HA ASN A 16 4.454 3.892 -1.001 1.00 0.74 H new ATOM 0 HB2 ASN A 16 3.437 5.220 0.841 1.00 0.93 H new ATOM 0 HB3 ASN A 16 2.862 6.393 -0.327 1.00 0.93 H new ATOM 0 HD21 ASN A 16 0.868 2.865 0.283 1.00 1.28 H new ATOM 0 HD22 ASN A 16 2.400 3.234 1.081 1.00 1.28 H new ATOM 230 N PRO A 17 3.865 4.124 -3.367 1.00 0.65 N ATOM 231 CA PRO A 17 3.470 4.153 -4.766 1.00 0.61 C ATOM 232 C PRO A 17 2.066 3.646 -4.984 1.00 0.60 C ATOM 233 O PRO A 17 1.559 3.377 -6.073 1.00 0.86 O ATOM 234 CB PRO A 17 4.480 3.196 -5.391 1.00 0.79 C ATOM 235 CG PRO A 17 4.772 2.182 -4.323 1.00 0.94 C ATOM 236 CD PRO A 17 4.345 2.782 -2.997 1.00 0.84 C ATOM 0 HA PRO A 17 3.467 5.160 -5.184 1.00 0.61 H new ATOM 0 HB2 PRO A 17 4.073 2.722 -6.284 1.00 0.79 H new ATOM 0 HB3 PRO A 17 5.386 3.721 -5.694 1.00 0.79 H new ATOM 0 HG2 PRO A 17 4.232 1.255 -4.516 1.00 0.94 H new ATOM 0 HG3 PRO A 17 5.834 1.935 -4.308 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.561 2.192 -2.523 1.00 0.84 H new ATOM 0 HD3 PRO A 17 5.176 2.833 -2.293 1.00 0.84 H new ATOM 244 N CYS A 18 1.368 3.508 -3.865 1.00 0.52 N ATOM 245 CA CYS A 18 0.037 2.916 -3.853 1.00 0.52 C ATOM 246 C CYS A 18 -1.000 3.995 -4.000 1.00 0.44 C ATOM 247 O CYS A 18 -0.887 5.161 -3.614 1.00 0.49 O ATOM 248 CB CYS A 18 -0.171 2.141 -2.553 1.00 0.71 C ATOM 249 SG CYS A 18 -1.585 0.994 -2.589 1.00 1.03 S ATOM 0 H CYS A 18 1.704 3.800 -2.948 1.00 0.52 H new ATOM 0 HA CYS A 18 -0.062 2.224 -4.689 1.00 0.52 H new ATOM 0 HB2 CYS A 18 0.735 1.577 -2.330 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -0.313 2.851 -1.738 1.00 0.71 H new ATOM 254 N CYS A 19 -2.106 3.591 -4.624 1.00 0.43 N ATOM 255 CA CYS A 19 -3.224 4.497 -4.882 1.00 0.44 C ATOM 256 C CYS A 19 -3.747 5.043 -3.573 1.00 0.40 C ATOM 257 O CYS A 19 -3.816 4.426 -2.507 1.00 0.41 O ATOM 258 CB CYS A 19 -4.335 3.770 -5.645 1.00 0.56 C ATOM 259 SG CYS A 19 -3.842 3.152 -7.295 1.00 1.12 S ATOM 0 H CYS A 19 -2.252 2.639 -4.961 1.00 0.43 H new ATOM 0 HA CYS A 19 -2.877 5.327 -5.498 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -4.681 2.929 -5.044 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -5.181 4.447 -5.762 1.00 0.56 H new ATOM 264 N ARG A 20 -4.138 6.317 -3.645 1.00 0.50 N ATOM 265 CA ARG A 20 -4.585 7.065 -2.467 1.00 0.57 C ATOM 266 C ARG A 20 -5.794 6.413 -1.854 1.00 0.49 C ATOM 267 O ARG A 20 -6.811 6.051 -2.453 1.00 0.63 O ATOM 268 CB ARG A 20 -4.892 8.519 -2.825 1.00 0.81 C ATOM 269 CG ARG A 20 -3.659 9.338 -3.151 1.00 1.60 C ATOM 270 CD ARG A 20 -4.030 10.741 -3.597 1.00 2.27 C ATOM 271 NE ARG A 20 -2.857 11.567 -3.867 1.00 2.90 N ATOM 272 CZ ARG A 20 -2.907 12.732 -4.510 1.00 3.86 C ATOM 273 NH1 ARG A 20 -4.056 13.152 -5.032 1.00 4.34 N ATOM 274 NH2 ARG A 20 -1.809 13.465 -4.642 1.00 4.72 N ATOM 0 H ARG A 20 -4.154 6.855 -4.511 1.00 0.50 H new ATOM 0 HA ARG A 20 -3.775 7.057 -1.737 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -5.567 8.539 -3.680 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -5.418 8.986 -1.992 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -3.013 9.392 -2.274 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -3.089 8.843 -3.937 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -4.645 10.683 -4.495 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -4.636 11.216 -2.826 1.00 2.27 H new ATOM 0 HE ARG A 20 -1.948 11.233 -3.545 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -4.897 12.582 -4.939 1.00 4.34 H new ATOM 0 HH12 ARG A 20 -4.096 14.044 -5.525 1.00 4.34 H new ATOM 0 HH21 ARG A 20 -0.926 13.136 -4.251 1.00 4.72 H new ATOM 0 HH22 ARG A 20 -1.848 14.357 -5.135 1.00 4.72 H new ATOM 288 N GLY A 21 -5.686 6.254 -0.540 1.00 0.42 N ATOM 289 CA GLY A 21 -6.699 5.551 0.222 1.00 0.43 C ATOM 290 C GLY A 21 -6.242 4.154 0.584 1.00 0.40 C ATOM 291 O GLY A 21 -6.728 3.554 1.543 1.00 0.55 O ATOM 0 H GLY A 21 -4.905 6.604 0.016 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -6.926 6.109 1.130 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.621 5.496 -0.357 1.00 0.43 H new ATOM 295 N LEU A 22 -5.293 3.650 -0.191 1.00 0.31 N ATOM 296 CA LEU A 22 -4.727 2.327 0.021 1.00 0.33 C ATOM 297 C LEU A 22 -3.439 2.478 0.786 1.00 0.39 C ATOM 298 O LEU A 22 -2.565 3.317 0.562 1.00 0.50 O ATOM 299 CB LEU A 22 -4.481 1.633 -1.326 1.00 0.38 C ATOM 300 CG LEU A 22 -5.728 1.211 -2.121 1.00 0.48 C ATOM 301 CD1 LEU A 22 -6.663 2.382 -2.367 1.00 1.25 C ATOM 302 CD2 LEU A 22 -5.311 0.609 -3.445 1.00 1.15 C ATOM 0 H LEU A 22 -4.893 4.148 -0.986 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.421 1.709 0.591 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.889 2.302 -1.951 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -3.875 0.745 -1.146 1.00 0.38 H new ATOM 0 HG LEU A 22 -6.265 0.472 -1.527 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -7.531 2.042 -2.931 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -6.990 2.794 -1.412 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -6.140 3.152 -2.934 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -6.198 0.311 -4.005 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -4.750 1.346 -4.019 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -4.685 -0.265 -3.266 1.00 1.15 H new ATOM 314 N GLN A 23 -3.295 1.615 1.783 1.00 0.43 N ATOM 315 CA GLN A 23 -2.170 1.704 2.706 1.00 0.54 C ATOM 316 C GLN A 23 -1.289 0.495 2.565 1.00 0.41 C ATOM 317 O GLN A 23 -1.670 -0.676 2.534 1.00 0.42 O ATOM 318 CB GLN A 23 -2.664 1.843 4.152 1.00 0.76 C ATOM 319 CG GLN A 23 -3.616 3.011 4.364 1.00 1.45 C ATOM 320 CD GLN A 23 -3.053 4.326 3.859 1.00 2.11 C ATOM 321 OE1 GLN A 23 -1.840 4.542 3.858 1.00 2.66 O ATOM 322 NE2 GLN A 23 -3.932 5.219 3.427 1.00 2.84 N ATOM 0 H GLN A 23 -3.940 0.848 1.973 1.00 0.43 H new ATOM 0 HA GLN A 23 -1.589 2.592 2.459 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -3.164 0.920 4.446 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -1.804 1.963 4.810 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -4.557 2.804 3.854 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -3.842 3.102 5.426 1.00 1.45 H new ATOM 0 HE21 GLN A 23 -4.929 5.003 3.444 1.00 2.84 H new ATOM 0 HE22 GLN A 23 -3.612 6.122 3.078 1.00 2.84 H new ATOM 331 N CYS A 24 0.001 0.791 2.477 1.00 0.46 N ATOM 332 CA CYS A 24 1.019 -0.237 2.300 1.00 0.44 C ATOM 333 C CYS A 24 1.424 -0.814 3.626 1.00 0.40 C ATOM 334 O CYS A 24 1.979 -0.208 4.541 1.00 0.57 O ATOM 335 CB CYS A 24 2.252 0.328 1.585 1.00 0.61 C ATOM 336 SG CYS A 24 2.209 0.196 -0.232 1.00 1.14 S ATOM 0 H CYS A 24 0.369 1.741 2.526 1.00 0.46 H new ATOM 0 HA CYS A 24 0.589 -1.027 1.684 1.00 0.44 H new ATOM 0 HB2 CYS A 24 2.363 1.378 1.856 1.00 0.61 H new ATOM 0 HB3 CYS A 24 3.137 -0.191 1.952 1.00 0.61 H new ATOM 341 N ARG A 25 1.103 -2.092 3.758 1.00 0.35 N ATOM 342 CA ARG A 25 1.604 -2.908 4.856 1.00 0.45 C ATOM 343 C ARG A 25 2.918 -3.469 4.395 1.00 0.43 C ATOM 344 O ARG A 25 3.260 -3.568 3.217 1.00 0.56 O ATOM 345 CB ARG A 25 0.623 -4.038 5.181 1.00 0.57 C ATOM 346 CG ARG A 25 -0.815 -3.568 5.357 1.00 1.37 C ATOM 347 CD ARG A 25 -0.964 -2.608 6.528 1.00 1.70 C ATOM 348 NE ARG A 25 -2.259 -1.928 6.508 1.00 2.29 N ATOM 349 CZ ARG A 25 -2.861 -1.417 7.585 1.00 2.97 C ATOM 350 NH1 ARG A 25 -2.347 -1.601 8.795 1.00 3.32 N ATOM 351 NH2 ARG A 25 -3.998 -0.743 7.443 1.00 3.76 N ATOM 0 H ARG A 25 0.492 -2.591 3.112 1.00 0.35 H new ATOM 0 HA ARG A 25 1.721 -2.317 5.765 1.00 0.45 H new ATOM 0 HB2 ARG A 25 0.659 -4.779 4.383 1.00 0.57 H new ATOM 0 HB3 ARG A 25 0.947 -4.537 6.094 1.00 0.57 H new ATOM 0 HG2 ARG A 25 -1.150 -3.079 4.443 1.00 1.37 H new ATOM 0 HG3 ARG A 25 -1.462 -4.432 5.512 1.00 1.37 H new ATOM 0 HD2 ARG A 25 -0.855 -3.156 7.464 1.00 1.70 H new ATOM 0 HD3 ARG A 25 -0.164 -1.868 6.496 1.00 1.70 H new ATOM 0 HE ARG A 25 -2.735 -1.838 5.610 1.00 2.29 H new ATOM 0 HH11 ARG A 25 -1.486 -2.136 8.907 1.00 3.32 H new ATOM 0 HH12 ARG A 25 -2.813 -1.207 9.612 1.00 3.32 H new ATOM 0 HH21 ARG A 25 -4.405 -0.619 6.516 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -4.463 -0.350 8.261 1.00 3.76 H new ATOM 365 N TYR A 26 3.732 -3.874 5.363 1.00 0.57 N ATOM 366 CA TYR A 26 5.092 -4.323 5.074 1.00 0.66 C ATOM 367 C TYR A 26 5.054 -5.624 4.313 1.00 0.54 C ATOM 368 O TYR A 26 5.248 -6.747 4.781 1.00 0.68 O ATOM 369 CB TYR A 26 5.899 -4.477 6.367 1.00 0.94 C ATOM 370 CG TYR A 26 7.395 -4.584 6.141 1.00 1.57 C ATOM 371 CD1 TYR A 26 7.991 -5.821 5.918 1.00 2.25 C ATOM 372 CD2 TYR A 26 8.210 -3.457 6.155 1.00 2.34 C ATOM 373 CE1 TYR A 26 9.354 -5.931 5.716 1.00 3.35 C ATOM 374 CE2 TYR A 26 9.574 -3.560 5.956 1.00 3.40 C ATOM 375 CZ TYR A 26 10.140 -4.762 5.718 1.00 3.83 C ATOM 376 OH TYR A 26 11.498 -4.901 5.539 1.00 5.02 O ATOM 0 H TYR A 26 3.477 -3.901 6.350 1.00 0.57 H new ATOM 0 HA TYR A 26 5.584 -3.570 4.458 1.00 0.66 H new ATOM 0 HB2 TYR A 26 5.698 -3.623 7.014 1.00 0.94 H new ATOM 0 HB3 TYR A 26 5.556 -5.366 6.896 1.00 0.94 H new ATOM 0 HD1 TYR A 26 7.378 -6.710 5.902 1.00 2.25 H new ATOM 0 HD2 TYR A 26 7.770 -2.485 6.324 1.00 2.34 H new ATOM 0 HE1 TYR A 26 9.809 -6.898 5.559 1.00 3.35 H new ATOM 0 HE2 TYR A 26 10.190 -2.674 5.991 1.00 3.40 H new ATOM 0 HH TYR A 26 11.923 -4.018 5.560 1.00 5.02 H new ATOM 386 N GLY A 27 4.777 -5.463 3.026 1.00 0.43 N ATOM 387 CA GLY A 27 4.696 -6.586 2.119 1.00 0.42 C ATOM 388 C GLY A 27 3.651 -6.365 1.043 1.00 0.34 C ATOM 389 O GLY A 27 3.834 -6.783 -0.101 1.00 0.39 O ATOM 0 H GLY A 27 4.605 -4.557 2.590 1.00 0.43 H new ATOM 0 HA2 GLY A 27 5.668 -6.749 1.654 1.00 0.42 H new ATOM 0 HA3 GLY A 27 4.456 -7.489 2.679 1.00 0.42 H new ATOM 393 N LYS A 28 2.574 -5.668 1.394 1.00 0.32 N ATOM 394 CA LYS A 28 1.450 -5.490 0.480 1.00 0.38 C ATOM 395 C LYS A 28 0.639 -4.293 0.886 1.00 0.29 C ATOM 396 O LYS A 28 0.406 -3.934 2.041 1.00 0.28 O ATOM 397 CB LYS A 28 0.551 -6.731 0.476 1.00 0.60 C ATOM 398 CG LYS A 28 -0.078 -7.030 1.831 1.00 0.68 C ATOM 399 CD LYS A 28 -1.180 -8.073 1.735 1.00 1.17 C ATOM 400 CE LYS A 28 -0.650 -9.416 1.267 1.00 1.65 C ATOM 401 NZ LYS A 28 -1.706 -10.460 1.288 1.00 2.20 N ATOM 0 H LYS A 28 2.456 -5.218 2.302 1.00 0.32 H new ATOM 0 HA LYS A 28 1.850 -5.339 -0.523 1.00 0.38 H new ATOM 0 HB2 LYS A 28 -0.240 -6.594 -0.261 1.00 0.60 H new ATOM 0 HB3 LYS A 28 1.137 -7.593 0.158 1.00 0.60 H new ATOM 0 HG2 LYS A 28 0.692 -7.380 2.518 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -0.486 -6.111 2.251 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -1.655 -8.190 2.709 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -1.949 -7.726 1.045 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -0.254 -9.319 0.256 1.00 1.65 H new ATOM 0 HE3 LYS A 28 0.178 -9.723 1.906 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -1.307 -11.364 0.962 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 -2.066 -10.570 2.257 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 -2.485 -10.178 0.659 1.00 2.20 H new ATOM 415 N CYS A 29 0.160 -3.610 -0.141 1.00 0.32 N ATOM 416 CA CYS A 29 -0.757 -2.500 0.040 1.00 0.33 C ATOM 417 C CYS A 29 -2.153 -3.044 0.072 1.00 0.34 C ATOM 418 O CYS A 29 -2.575 -3.967 -0.623 1.00 0.52 O ATOM 419 CB CYS A 29 -0.622 -1.477 -1.089 1.00 0.48 C ATOM 420 SG CYS A 29 -1.529 0.077 -0.781 1.00 0.95 S ATOM 0 H CYS A 29 0.394 -3.808 -1.114 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.522 -1.990 0.974 1.00 0.33 H new ATOM 0 HB2 CYS A 29 0.434 -1.249 -1.236 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -0.984 -1.922 -2.016 1.00 0.48 H new ATOM 425 N LEU A 30 -2.940 -2.437 0.948 1.00 0.32 N ATOM 426 CA LEU A 30 -4.319 -2.848 1.168 1.00 0.38 C ATOM 427 C LEU A 30 -5.174 -1.622 1.304 1.00 0.33 C ATOM 428 O LEU A 30 -4.870 -0.598 1.928 1.00 0.45 O ATOM 429 CB LEU A 30 -4.437 -3.708 2.433 1.00 0.53 C ATOM 430 CG LEU A 30 -3.685 -5.042 2.400 1.00 0.82 C ATOM 431 CD1 LEU A 30 -3.725 -5.712 3.764 1.00 1.35 C ATOM 432 CD2 LEU A 30 -4.276 -5.967 1.348 1.00 1.19 C ATOM 0 H LEU A 30 -2.643 -1.649 1.524 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.653 -3.446 0.320 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -4.073 -3.127 3.281 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -5.492 -3.911 2.615 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.646 -4.838 2.140 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -3.186 -6.658 3.721 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -3.257 -5.061 4.503 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -4.761 -5.898 4.048 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -3.727 -6.909 1.342 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -5.324 -6.159 1.580 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -4.202 -5.497 0.367 1.00 1.19 H new ATOM 444 N VAL A 31 -6.341 -1.714 0.678 1.00 0.44 N ATOM 445 CA VAL A 31 -7.308 -0.627 0.689 1.00 0.51 C ATOM 446 C VAL A 31 -7.875 -0.457 2.078 1.00 0.58 C ATOM 447 O VAL A 31 -8.573 -1.274 2.686 1.00 0.86 O ATOM 448 CB VAL A 31 -8.445 -0.859 -0.337 1.00 0.82 C ATOM 449 CG1 VAL A 31 -9.171 -2.174 -0.079 1.00 1.54 C ATOM 450 CG2 VAL A 31 -9.424 0.307 -0.331 1.00 1.54 C ATOM 0 H VAL A 31 -6.640 -2.536 0.154 1.00 0.44 H new ATOM 0 HA VAL A 31 -6.790 0.287 0.398 1.00 0.51 H new ATOM 0 HB VAL A 31 -7.989 -0.921 -1.325 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -9.962 -2.304 -0.818 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -8.465 -3.001 -0.155 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -9.606 -2.159 0.920 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -10.214 0.123 -1.059 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -9.862 0.409 0.662 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -8.898 1.225 -0.592 1.00 1.54 H new ATOM 460 N GLN A 32 -7.524 0.689 2.649 1.00 0.61 N ATOM 461 CA GLN A 32 -7.987 1.059 3.978 1.00 0.89 C ATOM 462 C GLN A 32 -9.313 1.757 3.843 1.00 1.12 C ATOM 463 O GLN A 32 -9.488 2.914 3.457 1.00 1.44 O ATOM 464 CB GLN A 32 -6.952 1.948 4.684 1.00 1.14 C ATOM 465 CG GLN A 32 -7.243 2.210 6.162 1.00 1.54 C ATOM 466 CD GLN A 32 -8.274 3.305 6.395 1.00 2.11 C ATOM 467 OE1 GLN A 32 -8.381 4.253 5.615 1.00 2.63 O ATOM 468 NE2 GLN A 32 -9.044 3.181 7.467 1.00 2.71 N ATOM 0 H GLN A 32 -6.917 1.380 2.208 1.00 0.61 H new ATOM 0 HA GLN A 32 -8.112 0.168 4.593 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -5.971 1.481 4.597 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -6.897 2.904 4.163 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -7.595 1.287 6.624 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -6.315 2.484 6.664 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -8.926 2.382 8.090 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -9.754 3.885 7.669 1.00 2.71 H new