USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=3 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= -1.07 K(o=-1.1,f=-2.3!) USER MOD Single : A 8 ASN : amide:sc=0.000369 X(o=0.00037,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= 0.863 K(o=0.86,f=-3.9!) USER MOD Single : A 23 GLN : amide:sc= -0.127 X(o=-0.13,f=-0.42) 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 K(o=0,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 0.579 2.913 -9.276 1.00 1.05 N ATOM 14 CA CYS A 2 0.269 2.959 -7.854 1.00 0.76 C ATOM 15 C CYS A 2 0.088 1.564 -7.324 1.00 0.64 C ATOM 16 O CYS A 2 -0.257 0.576 -7.980 1.00 0.82 O ATOM 17 CB CYS A 2 -1.003 3.771 -7.603 1.00 0.94 C ATOM 18 SG CYS A 2 -2.539 2.944 -8.141 1.00 0.92 S ATOM 0 HA CYS A 2 1.099 3.441 -7.337 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -1.076 3.990 -6.538 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -0.918 4.727 -8.120 1.00 0.94 H new ATOM 23 N GLY A 3 0.353 1.457 -6.028 1.00 0.51 N ATOM 24 CA GLY A 3 0.079 0.231 -5.313 1.00 0.60 C ATOM 25 C GLY A 3 -1.408 0.033 -5.131 1.00 0.51 C ATOM 26 O GLY A 3 -2.111 0.949 -4.689 1.00 0.55 O ATOM 0 H GLY A 3 0.755 2.203 -5.459 1.00 0.51 H new ATOM 0 HA2 GLY A 3 0.498 -0.614 -5.859 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.568 0.256 -4.339 1.00 0.60 H new ATOM 30 N ILE A 4 -1.889 -1.143 -5.510 1.00 0.46 N ATOM 31 CA ILE A 4 -3.306 -1.468 -5.417 1.00 0.44 C ATOM 32 C ILE A 4 -3.575 -2.268 -4.169 1.00 0.39 C ATOM 33 O ILE A 4 -2.730 -2.664 -3.365 1.00 0.41 O ATOM 34 CB ILE A 4 -3.792 -2.257 -6.650 1.00 0.46 C ATOM 35 CG1 ILE A 4 -2.927 -3.500 -6.868 1.00 0.45 C ATOM 36 CG2 ILE A 4 -3.781 -1.367 -7.881 1.00 0.66 C ATOM 37 CD1 ILE A 4 -3.416 -4.399 -7.981 1.00 0.75 C ATOM 0 H ILE A 4 -1.312 -1.895 -5.888 1.00 0.46 H new ATOM 0 HA ILE A 4 -3.856 -0.528 -5.377 1.00 0.44 H new ATOM 0 HB ILE A 4 -4.816 -2.586 -6.473 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -1.907 -3.186 -7.089 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -2.891 -4.073 -5.941 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.126 -1.936 -8.744 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -4.442 -0.515 -7.720 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -2.767 -1.010 -8.063 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -2.751 -5.258 -8.074 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -4.425 -4.744 -7.753 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -3.425 -3.844 -8.919 1.00 0.75 H new ATOM 49 N LEU A 5 -4.871 -2.552 -4.019 1.00 0.45 N ATOM 50 CA LEU A 5 -5.467 -3.090 -2.785 1.00 0.57 C ATOM 51 C LEU A 5 -4.848 -4.392 -2.317 1.00 0.54 C ATOM 52 O LEU A 5 -5.123 -4.958 -1.258 1.00 0.78 O ATOM 53 CB LEU A 5 -6.975 -3.288 -2.978 1.00 0.72 C ATOM 54 CG LEU A 5 -7.389 -4.377 -3.980 1.00 0.75 C ATOM 55 CD1 LEU A 5 -8.868 -4.692 -3.837 1.00 1.02 C ATOM 56 CD2 LEU A 5 -7.084 -3.954 -5.413 1.00 1.25 C ATOM 0 H LEU A 5 -5.553 -2.413 -4.765 1.00 0.45 H new ATOM 0 HA LEU A 5 -5.265 -2.352 -2.009 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -7.417 -3.526 -2.010 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -7.407 -2.341 -3.302 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.809 -5.273 -3.757 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -9.146 -5.465 -4.553 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -9.069 -5.045 -2.826 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -9.452 -3.792 -4.029 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -7.388 -4.745 -6.098 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -7.631 -3.041 -5.647 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -6.014 -3.773 -5.519 1.00 1.25 H new ATOM 68 N HIS A 6 -3.978 -4.941 -3.156 1.00 0.45 N ATOM 69 CA HIS A 6 -3.205 -6.130 -2.787 1.00 0.63 C ATOM 70 C HIS A 6 -1.971 -6.224 -3.648 1.00 0.57 C ATOM 71 O HIS A 6 -1.584 -7.222 -4.258 1.00 0.79 O ATOM 72 CB HIS A 6 -4.050 -7.417 -2.892 1.00 0.86 C ATOM 73 CG HIS A 6 -4.573 -7.721 -4.267 1.00 0.90 C ATOM 74 ND1 HIS A 6 -3.817 -8.330 -5.246 1.00 1.09 N ATOM 75 CD2 HIS A 6 -5.788 -7.502 -4.818 1.00 0.95 C ATOM 76 CE1 HIS A 6 -4.544 -8.464 -6.338 1.00 1.23 C ATOM 77 NE2 HIS A 6 -5.745 -7.971 -6.107 1.00 1.17 N ATOM 0 H HIS A 6 -3.788 -4.587 -4.093 1.00 0.45 H new ATOM 0 HA HIS A 6 -2.905 -6.031 -1.744 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -3.446 -8.259 -2.555 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -4.895 -7.336 -2.208 1.00 0.86 H new ATOM 0 HD1 HIS A 6 -2.848 -8.630 -5.142 1.00 1.09 H new ATOM 0 HD2 HIS A 6 -6.636 -7.042 -4.333 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -4.211 -8.904 -7.266 1.00 1.23 H new ATOM 86 N ASP A 7 -1.287 -5.091 -3.722 1.00 0.37 N ATOM 87 CA ASP A 7 -0.045 -4.997 -4.487 1.00 0.33 C ATOM 88 C ASP A 7 1.128 -5.057 -3.554 1.00 0.31 C ATOM 89 O ASP A 7 1.326 -4.308 -2.602 1.00 0.44 O ATOM 90 CB ASP A 7 -0.003 -3.710 -5.307 1.00 0.39 C ATOM 91 CG ASP A 7 1.298 -3.554 -6.068 1.00 0.58 C ATOM 92 OD1 ASP A 7 1.710 -4.509 -6.759 1.00 0.96 O ATOM 93 OD2 ASP A 7 1.922 -2.479 -5.967 1.00 0.97 O ATOM 0 H ASP A 7 -1.568 -4.224 -3.264 1.00 0.37 H new ATOM 0 HA ASP A 7 0.001 -5.838 -5.179 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.836 -3.703 -6.010 1.00 0.39 H new ATOM 0 HB3 ASP A 7 -0.138 -2.855 -4.644 1.00 0.39 H new ATOM 98 N ASN A 8 1.982 -6.032 -3.841 1.00 0.37 N ATOM 99 CA ASN A 8 3.157 -6.304 -3.014 1.00 0.39 C ATOM 100 C ASN A 8 4.111 -5.141 -3.055 1.00 0.41 C ATOM 101 O ASN A 8 4.632 -4.661 -4.068 1.00 0.57 O ATOM 102 CB ASN A 8 3.854 -7.585 -3.468 1.00 0.55 C ATOM 103 CG ASN A 8 3.015 -8.819 -3.203 1.00 1.40 C ATOM 104 OD1 ASN A 8 2.223 -9.241 -4.045 1.00 2.09 O ATOM 105 ND2 ASN A 8 3.167 -9.392 -2.022 1.00 2.19 N ATOM 0 H ASN A 8 1.884 -6.652 -4.645 1.00 0.37 H new ATOM 0 HA ASN A 8 2.825 -6.443 -1.985 1.00 0.39 H new ATOM 0 HB2 ASN A 8 4.073 -7.519 -4.534 1.00 0.55 H new ATOM 0 HB3 ASN A 8 4.809 -7.679 -2.951 1.00 0.55 H new ATOM 0 HD21 ASN A 8 2.616 -10.216 -1.780 1.00 2.19 H new ATOM 0 HD22 ASN A 8 3.835 -9.010 -1.352 1.00 2.19 H new ATOM 112 N CYS A 9 4.386 -4.647 -1.850 1.00 0.34 N ATOM 113 CA CYS A 9 5.207 -3.452 -1.670 1.00 0.41 C ATOM 114 C CYS A 9 5.790 -3.435 -0.275 1.00 0.44 C ATOM 115 O CYS A 9 5.544 -4.251 0.620 1.00 0.62 O ATOM 116 CB CYS A 9 4.360 -2.197 -1.923 1.00 0.59 C ATOM 117 SG CYS A 9 2.852 -2.083 -0.906 1.00 1.11 S ATOM 0 H CYS A 9 4.050 -5.059 -0.979 1.00 0.34 H new ATOM 0 HA CYS A 9 6.029 -3.464 -2.386 1.00 0.41 H new ATOM 0 HB2 CYS A 9 4.975 -1.316 -1.738 1.00 0.59 H new ATOM 0 HB3 CYS A 9 4.076 -2.172 -2.975 1.00 0.59 H new ATOM 122 N VAL A 10 6.652 -2.438 -0.066 1.00 0.51 N ATOM 123 CA VAL A 10 7.317 -2.247 1.225 1.00 0.66 C ATOM 124 C VAL A 10 6.682 -1.095 1.960 1.00 0.62 C ATOM 125 O VAL A 10 6.180 -0.090 1.442 1.00 0.93 O ATOM 126 CB VAL A 10 8.838 -2.003 1.074 1.00 0.93 C ATOM 127 CG1 VAL A 10 9.525 -3.238 0.517 1.00 1.70 C ATOM 128 CG2 VAL A 10 9.119 -0.797 0.191 1.00 1.52 C ATOM 0 H VAL A 10 6.906 -1.750 -0.775 1.00 0.51 H new ATOM 0 HA VAL A 10 7.192 -3.167 1.796 1.00 0.66 H new ATOM 0 HB VAL A 10 9.241 -1.796 2.065 1.00 0.93 H new ATOM 0 HG11 VAL A 10 10.593 -3.047 0.418 1.00 1.70 H new ATOM 0 HG12 VAL A 10 9.368 -4.078 1.194 1.00 1.70 H new ATOM 0 HG13 VAL A 10 9.107 -3.477 -0.461 1.00 1.70 H new ATOM 0 HG21 VAL A 10 10.196 -0.652 0.105 1.00 1.52 H new ATOM 0 HG22 VAL A 10 8.695 -0.964 -0.799 1.00 1.52 H new ATOM 0 HG23 VAL A 10 8.668 0.091 0.634 1.00 1.52 H new ATOM 138 N TYR A 11 6.727 -1.231 3.281 1.00 0.92 N ATOM 139 CA TYR A 11 6.010 -0.341 4.187 1.00 1.15 C ATOM 140 C TYR A 11 6.744 0.968 4.328 1.00 1.00 C ATOM 141 O TYR A 11 7.433 1.320 5.292 1.00 1.61 O ATOM 142 CB TYR A 11 5.843 -1.012 5.558 1.00 1.97 C ATOM 143 CG TYR A 11 4.853 -0.319 6.470 1.00 2.55 C ATOM 144 CD1 TYR A 11 3.503 -0.627 6.405 1.00 3.30 C ATOM 145 CD2 TYR A 11 5.263 0.637 7.390 1.00 2.90 C ATOM 146 CE1 TYR A 11 2.588 -0.006 7.227 1.00 4.26 C ATOM 147 CE2 TYR A 11 4.353 1.266 8.218 1.00 3.82 C ATOM 148 CZ TYR A 11 3.016 0.940 8.131 1.00 4.46 C ATOM 149 OH TYR A 11 2.101 1.560 8.947 1.00 5.54 O ATOM 0 H TYR A 11 7.261 -1.960 3.753 1.00 0.92 H new ATOM 0 HA TYR A 11 5.023 -0.138 3.772 1.00 1.15 H new ATOM 0 HB2 TYR A 11 5.523 -2.043 5.409 1.00 1.97 H new ATOM 0 HB3 TYR A 11 6.813 -1.048 6.053 1.00 1.97 H new ATOM 0 HD1 TYR A 11 3.162 -1.368 5.697 1.00 3.30 H new ATOM 0 HD2 TYR A 11 6.310 0.893 7.459 1.00 2.90 H new ATOM 0 HE1 TYR A 11 1.540 -0.260 7.162 1.00 4.26 H new ATOM 0 HE2 TYR A 11 4.687 2.008 8.928 1.00 3.82 H new ATOM 0 HH TYR A 11 2.562 2.200 9.528 1.00 5.54 H new ATOM 159 N VAL A 12 6.592 1.766 3.281 1.00 0.59 N ATOM 160 CA VAL A 12 7.137 3.120 3.249 1.00 0.92 C ATOM 161 C VAL A 12 6.015 4.104 3.004 1.00 0.73 C ATOM 162 O VAL A 12 5.667 4.534 1.906 1.00 1.16 O ATOM 163 CB VAL A 12 8.227 3.275 2.157 1.00 1.65 C ATOM 164 CG1 VAL A 12 8.807 4.686 2.159 1.00 2.26 C ATOM 165 CG2 VAL A 12 9.332 2.245 2.349 1.00 2.45 C ATOM 0 H VAL A 12 6.091 1.498 2.434 1.00 0.59 H new ATOM 0 HA VAL A 12 7.607 3.322 4.212 1.00 0.92 H new ATOM 0 HB VAL A 12 7.758 3.102 1.189 1.00 1.65 H new ATOM 0 HG11 VAL A 12 9.569 4.767 1.384 1.00 2.26 H new ATOM 0 HG12 VAL A 12 8.012 5.406 1.964 1.00 2.26 H new ATOM 0 HG13 VAL A 12 9.255 4.894 3.131 1.00 2.26 H new ATOM 0 HG21 VAL A 12 10.086 2.371 1.572 1.00 2.45 H new ATOM 0 HG22 VAL A 12 9.792 2.383 3.327 1.00 2.45 H new ATOM 0 HG23 VAL A 12 8.910 1.242 2.285 1.00 2.45 H new ATOM 175 N PRO A 13 5.353 4.514 4.110 1.00 1.01 N ATOM 176 CA PRO A 13 4.210 5.440 4.054 1.00 1.29 C ATOM 177 C PRO A 13 4.579 6.798 3.503 1.00 1.09 C ATOM 178 O PRO A 13 3.884 7.474 2.737 1.00 1.07 O ATOM 179 CB PRO A 13 3.759 5.556 5.514 1.00 2.06 C ATOM 180 CG PRO A 13 4.942 5.139 6.319 1.00 2.35 C ATOM 181 CD PRO A 13 5.657 4.108 5.495 1.00 1.71 C ATOM 0 HA PRO A 13 3.433 5.071 3.384 1.00 1.29 H new ATOM 0 HB2 PRO A 13 3.458 6.576 5.754 1.00 2.06 H new ATOM 0 HB3 PRO A 13 2.900 4.915 5.714 1.00 2.06 H new ATOM 0 HG2 PRO A 13 5.591 5.989 6.530 1.00 2.35 H new ATOM 0 HG3 PRO A 13 4.635 4.727 7.280 1.00 2.35 H new ATOM 0 HD2 PRO A 13 6.730 4.110 5.689 1.00 1.71 H new ATOM 0 HD3 PRO A 13 5.297 3.102 5.708 1.00 1.71 H new ATOM 189 N ALA A 14 5.782 7.234 3.892 1.00 1.33 N ATOM 190 CA ALA A 14 6.293 8.554 3.508 1.00 1.64 C ATOM 191 C ALA A 14 6.390 8.667 2.009 1.00 1.58 C ATOM 192 O ALA A 14 6.382 9.714 1.355 1.00 1.81 O ATOM 193 CB ALA A 14 7.645 8.816 4.149 1.00 2.17 C ATOM 0 H ALA A 14 6.421 6.691 4.473 1.00 1.33 H new ATOM 0 HA ALA A 14 5.593 9.308 3.868 1.00 1.64 H new ATOM 0 HB1 ALA A 14 8.005 9.801 3.850 1.00 2.17 H new ATOM 0 HB2 ALA A 14 7.546 8.780 5.234 1.00 2.17 H new ATOM 0 HB3 ALA A 14 8.355 8.056 3.823 1.00 2.17 H new ATOM 199 N GLN A 15 6.482 7.495 1.399 1.00 1.44 N ATOM 200 CA GLN A 15 6.520 7.376 -0.049 1.00 1.44 C ATOM 201 C GLN A 15 5.602 6.264 -0.475 1.00 1.09 C ATOM 202 O GLN A 15 5.888 5.345 -1.247 1.00 1.16 O ATOM 203 CB GLN A 15 7.946 7.115 -0.539 1.00 1.84 C ATOM 204 CG GLN A 15 8.864 8.318 -0.409 1.00 2.46 C ATOM 205 CD GLN A 15 10.240 8.068 -0.992 1.00 2.98 C ATOM 206 OE1 GLN A 15 10.473 8.293 -2.180 1.00 3.41 O ATOM 207 NE2 GLN A 15 11.162 7.614 -0.160 1.00 3.57 N ATOM 0 H GLN A 15 6.532 6.604 1.892 1.00 1.44 H new ATOM 0 HA GLN A 15 6.186 8.313 -0.494 1.00 1.44 H new ATOM 0 HB2 GLN A 15 8.369 6.284 0.025 1.00 1.84 H new ATOM 0 HB3 GLN A 15 7.911 6.806 -1.584 1.00 1.84 H new ATOM 0 HG2 GLN A 15 8.410 9.172 -0.912 1.00 2.46 H new ATOM 0 HG3 GLN A 15 8.962 8.583 0.644 1.00 2.46 H new ATOM 0 HE21 GLN A 15 10.926 7.441 0.817 1.00 3.57 H new ATOM 0 HE22 GLN A 15 12.109 7.437 -0.495 1.00 3.57 H new ATOM 216 N ASN A 16 4.400 6.331 0.102 1.00 0.85 N ATOM 217 CA ASN A 16 3.343 5.363 -0.188 1.00 0.74 C ATOM 218 C ASN A 16 3.046 5.373 -1.668 1.00 0.63 C ATOM 219 O ASN A 16 2.546 6.310 -2.297 1.00 0.65 O ATOM 220 CB ASN A 16 2.076 5.693 0.613 1.00 0.93 C ATOM 221 CG ASN A 16 0.979 4.652 0.449 1.00 0.87 C ATOM 222 OD1 ASN A 16 1.250 3.466 0.268 1.00 1.63 O ATOM 223 ND2 ASN A 16 -0.269 5.091 0.516 1.00 1.28 N ATOM 0 H ASN A 16 4.135 7.050 0.776 1.00 0.85 H new ATOM 0 HA ASN A 16 3.680 4.369 0.105 1.00 0.74 H new ATOM 0 HB2 ASN A 16 2.333 5.778 1.669 1.00 0.93 H new ATOM 0 HB3 ASN A 16 1.697 6.665 0.298 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -1.046 4.437 0.416 1.00 1.28 H new ATOM 0 HD22 ASN A 16 -0.453 6.083 0.667 1.00 1.28 H new ATOM 230 N PRO A 17 3.368 4.236 -2.310 1.00 0.65 N ATOM 231 CA PRO A 17 3.283 4.083 -3.769 1.00 0.61 C ATOM 232 C PRO A 17 1.881 3.819 -4.242 1.00 0.60 C ATOM 233 O PRO A 17 1.508 3.775 -5.409 1.00 0.86 O ATOM 234 CB PRO A 17 4.147 2.851 -4.013 1.00 0.79 C ATOM 235 CG PRO A 17 3.908 2.017 -2.805 1.00 0.94 C ATOM 236 CD PRO A 17 3.837 2.990 -1.661 1.00 0.84 C ATOM 0 HA PRO A 17 3.598 4.982 -4.299 1.00 0.61 H new ATOM 0 HB2 PRO A 17 3.855 2.330 -4.925 1.00 0.79 H new ATOM 0 HB3 PRO A 17 5.200 3.113 -4.118 1.00 0.79 H new ATOM 0 HG2 PRO A 17 2.983 1.448 -2.896 1.00 0.94 H new ATOM 0 HG3 PRO A 17 4.712 1.296 -2.659 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.147 2.654 -0.888 1.00 0.84 H new ATOM 0 HD3 PRO A 17 4.808 3.124 -1.185 1.00 0.84 H new ATOM 244 N CYS A 18 1.024 3.633 -3.254 1.00 0.52 N ATOM 245 CA CYS A 18 -0.342 3.196 -3.478 1.00 0.52 C ATOM 246 C CYS A 18 -1.196 4.334 -3.943 1.00 0.44 C ATOM 247 O CYS A 18 -0.979 5.535 -3.750 1.00 0.49 O ATOM 248 CB CYS A 18 -0.911 2.621 -2.190 1.00 0.71 C ATOM 249 SG CYS A 18 -0.016 1.168 -1.575 1.00 1.03 S ATOM 0 H CYS A 18 1.256 3.781 -2.272 1.00 0.52 H new ATOM 0 HA CYS A 18 -0.338 2.429 -4.253 1.00 0.52 H new ATOM 0 HB2 CYS A 18 -0.899 3.395 -1.422 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -1.954 2.350 -2.354 1.00 0.71 H new ATOM 254 N CYS A 19 -2.258 3.933 -4.638 1.00 0.43 N ATOM 255 CA CYS A 19 -3.287 4.870 -5.082 1.00 0.44 C ATOM 256 C CYS A 19 -3.943 5.489 -3.876 1.00 0.40 C ATOM 257 O CYS A 19 -4.064 4.956 -2.769 1.00 0.41 O ATOM 258 CB CYS A 19 -4.322 4.168 -5.967 1.00 0.56 C ATOM 259 SG CYS A 19 -3.991 4.311 -7.760 1.00 1.12 S ATOM 0 H CYS A 19 -2.429 2.964 -4.906 1.00 0.43 H new ATOM 0 HA CYS A 19 -2.824 5.654 -5.682 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -4.358 3.112 -5.698 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -5.307 4.584 -5.756 1.00 0.56 H new ATOM 264 N ARG A 20 -4.395 6.721 -4.096 1.00 0.50 N ATOM 265 CA ARG A 20 -4.935 7.565 -3.030 1.00 0.57 C ATOM 266 C ARG A 20 -6.126 6.903 -2.390 1.00 0.49 C ATOM 267 O ARG A 20 -7.263 6.838 -2.860 1.00 0.63 O ATOM 268 CB ARG A 20 -5.312 8.938 -3.590 1.00 0.81 C ATOM 269 CG ARG A 20 -5.867 9.897 -2.555 1.00 1.60 C ATOM 270 CD ARG A 20 -6.259 11.222 -3.182 1.00 2.27 C ATOM 271 NE ARG A 20 -7.229 11.047 -4.263 1.00 2.90 N ATOM 272 CZ ARG A 20 -7.260 11.794 -5.365 1.00 3.86 C ATOM 273 NH1 ARG A 20 -6.392 12.785 -5.532 1.00 4.34 N ATOM 274 NH2 ARG A 20 -8.155 11.543 -6.306 1.00 4.72 N ATOM 0 H ARG A 20 -4.398 7.163 -5.015 1.00 0.50 H new ATOM 0 HA ARG A 20 -4.171 7.701 -2.265 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -4.431 9.386 -4.049 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -6.051 8.806 -4.380 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -6.736 9.450 -2.072 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -5.122 10.067 -1.778 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -6.681 11.875 -2.418 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -5.369 11.718 -3.569 1.00 2.27 H new ATOM 0 HE ARG A 20 -7.925 10.307 -4.167 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -5.695 12.979 -4.813 1.00 4.34 H new ATOM 0 HH12 ARG A 20 -6.423 13.352 -6.379 1.00 4.34 H new ATOM 0 HH21 ARG A 20 -8.820 10.779 -6.187 1.00 4.72 H new ATOM 0 HH22 ARG A 20 -8.181 12.114 -7.151 1.00 4.72 H new ATOM 288 N GLY A 21 -5.841 6.362 -1.211 1.00 0.42 N ATOM 289 CA GLY A 21 -6.843 5.643 -0.444 1.00 0.43 C ATOM 290 C GLY A 21 -6.387 4.241 -0.088 1.00 0.40 C ATOM 291 O GLY A 21 -7.070 3.515 0.635 1.00 0.55 O ATOM 0 H GLY A 21 -4.923 6.409 -0.768 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -7.066 6.195 0.469 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.769 5.589 -1.017 1.00 0.43 H new ATOM 295 N LEU A 22 -5.230 3.860 -0.610 1.00 0.31 N ATOM 296 CA LEU A 22 -4.649 2.557 -0.332 1.00 0.33 C ATOM 297 C LEU A 22 -3.371 2.741 0.440 1.00 0.39 C ATOM 298 O LEU A 22 -2.505 3.592 0.214 1.00 0.50 O ATOM 299 CB LEU A 22 -4.394 1.811 -1.643 1.00 0.38 C ATOM 300 CG LEU A 22 -5.636 1.599 -2.517 1.00 0.48 C ATOM 301 CD1 LEU A 22 -5.252 0.993 -3.854 1.00 1.25 C ATOM 302 CD2 LEU A 22 -6.646 0.711 -1.808 1.00 1.15 C ATOM 0 H LEU A 22 -4.671 4.442 -1.234 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.339 1.963 0.267 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.652 2.363 -2.220 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -3.960 0.838 -1.412 1.00 0.38 H new ATOM 0 HG LEU A 22 -6.095 2.572 -2.696 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -6.147 0.850 -4.459 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -4.566 1.662 -4.373 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -4.767 0.031 -3.691 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -7.520 0.573 -2.445 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -6.194 -0.258 -1.597 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -6.950 1.181 -0.872 1.00 1.15 H new ATOM 314 N GLN A 23 -3.227 1.881 1.439 1.00 0.43 N ATOM 315 CA GLN A 23 -2.093 1.938 2.353 1.00 0.54 C ATOM 316 C GLN A 23 -1.279 0.680 2.232 1.00 0.41 C ATOM 317 O GLN A 23 -1.679 -0.466 2.448 1.00 0.42 O ATOM 318 CB GLN A 23 -2.574 2.122 3.797 1.00 0.76 C ATOM 319 CG GLN A 23 -1.459 2.062 4.834 1.00 1.45 C ATOM 320 CD GLN A 23 -0.456 3.196 4.707 1.00 2.11 C ATOM 321 OE1 GLN A 23 -0.799 4.316 4.323 1.00 2.66 O ATOM 322 NE2 GLN A 23 0.798 2.906 5.014 1.00 2.84 N ATOM 0 H GLN A 23 -3.887 1.129 1.638 1.00 0.43 H new ATOM 0 HA GLN A 23 -1.471 2.793 2.088 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -3.082 3.083 3.880 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -3.310 1.351 4.025 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -1.899 2.085 5.831 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -0.935 1.111 4.739 1.00 1.45 H new ATOM 0 HE21 GLN A 23 1.042 1.967 5.328 1.00 2.84 H new ATOM 0 HE22 GLN A 23 1.521 3.622 4.936 1.00 2.84 H new ATOM 331 N CYS A 24 -0.030 0.897 1.848 1.00 0.46 N ATOM 332 CA CYS A 24 0.929 -0.190 1.712 1.00 0.44 C ATOM 333 C CYS A 24 1.358 -0.669 3.074 1.00 0.40 C ATOM 334 O CYS A 24 1.747 0.044 4.006 1.00 0.57 O ATOM 335 CB CYS A 24 2.148 0.262 0.904 1.00 0.61 C ATOM 336 SG CYS A 24 3.436 -1.014 0.717 1.00 1.14 S ATOM 0 H CYS A 24 0.344 1.819 1.624 1.00 0.46 H new ATOM 0 HA CYS A 24 0.450 -1.011 1.179 1.00 0.44 H new ATOM 0 HB2 CYS A 24 1.817 0.576 -0.086 1.00 0.61 H new ATOM 0 HB3 CYS A 24 2.586 1.136 1.386 1.00 0.61 H new ATOM 341 N ARG A 25 1.265 -1.986 3.214 1.00 0.35 N ATOM 342 CA ARG A 25 1.725 -2.684 4.406 1.00 0.45 C ATOM 343 C ARG A 25 2.919 -3.518 4.034 1.00 0.43 C ATOM 344 O ARG A 25 3.154 -3.957 2.908 1.00 0.56 O ATOM 345 CB ARG A 25 0.607 -3.569 4.974 1.00 0.57 C ATOM 346 CG ARG A 25 1.091 -4.587 5.996 1.00 1.37 C ATOM 347 CD ARG A 25 -0.050 -5.409 6.567 1.00 1.70 C ATOM 348 NE ARG A 25 -0.862 -4.639 7.503 1.00 2.29 N ATOM 349 CZ ARG A 25 -1.944 -5.110 8.110 1.00 2.97 C ATOM 350 NH1 ARG A 25 -2.376 -6.340 7.841 1.00 3.32 N ATOM 351 NH2 ARG A 25 -2.594 -4.347 8.983 1.00 3.76 N ATOM 0 H ARG A 25 0.868 -2.600 2.503 1.00 0.35 H new ATOM 0 HA ARG A 25 2.001 -1.963 5.176 1.00 0.45 H new ATOM 0 HB2 ARG A 25 -0.147 -2.933 5.437 1.00 0.57 H new ATOM 0 HB3 ARG A 25 0.120 -4.095 4.153 1.00 0.57 H new ATOM 0 HG2 ARG A 25 1.818 -5.252 5.529 1.00 1.37 H new ATOM 0 HG3 ARG A 25 1.606 -4.070 6.806 1.00 1.37 H new ATOM 0 HD2 ARG A 25 -0.679 -5.771 5.754 1.00 1.70 H new ATOM 0 HD3 ARG A 25 0.353 -6.286 7.073 1.00 1.70 H new ATOM 0 HE ARG A 25 -0.581 -3.679 7.703 1.00 2.29 H new ATOM 0 HH11 ARG A 25 -1.875 -6.921 7.168 1.00 3.32 H new ATOM 0 HH12 ARG A 25 -3.208 -6.702 8.308 1.00 3.32 H new ATOM 0 HH21 ARG A 25 -2.261 -3.404 9.184 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -3.426 -4.704 9.452 1.00 3.76 H new ATOM 365 N TYR A 26 3.747 -3.760 5.057 1.00 0.57 N ATOM 366 CA TYR A 26 4.953 -4.579 4.916 1.00 0.66 C ATOM 367 C TYR A 26 4.597 -5.904 4.295 1.00 0.54 C ATOM 368 O TYR A 26 4.141 -6.891 4.882 1.00 0.68 O ATOM 369 CB TYR A 26 5.629 -4.775 6.281 1.00 0.94 C ATOM 370 CG TYR A 26 6.731 -5.817 6.290 1.00 1.57 C ATOM 371 CD1 TYR A 26 7.915 -5.599 5.598 1.00 2.34 C ATOM 372 CD2 TYR A 26 6.593 -7.005 6.996 1.00 2.25 C ATOM 373 CE1 TYR A 26 8.929 -6.533 5.608 1.00 3.40 C ATOM 374 CE2 TYR A 26 7.606 -7.945 7.008 1.00 3.35 C ATOM 375 CZ TYR A 26 8.728 -7.749 6.303 1.00 3.83 C ATOM 376 OH TYR A 26 9.787 -8.633 6.329 1.00 5.02 O ATOM 0 H TYR A 26 3.600 -3.396 5.998 1.00 0.57 H new ATOM 0 HA TYR A 26 5.660 -4.068 4.263 1.00 0.66 H new ATOM 0 HB2 TYR A 26 6.044 -3.822 6.607 1.00 0.94 H new ATOM 0 HB3 TYR A 26 4.871 -5.059 7.011 1.00 0.94 H new ATOM 0 HD1 TYR A 26 8.044 -4.682 5.042 1.00 2.34 H new ATOM 0 HD2 TYR A 26 5.682 -7.197 7.543 1.00 2.25 H new ATOM 0 HE1 TYR A 26 9.860 -6.340 5.095 1.00 3.40 H new ATOM 0 HE2 TYR A 26 7.492 -8.847 7.592 1.00 3.35 H new ATOM 0 HH TYR A 26 9.533 -9.433 6.836 1.00 5.02 H new ATOM 386 N GLY A 27 4.794 -5.920 2.986 1.00 0.43 N ATOM 387 CA GLY A 27 4.459 -7.069 2.183 1.00 0.42 C ATOM 388 C GLY A 27 3.617 -6.669 0.994 1.00 0.34 C ATOM 389 O GLY A 27 3.976 -6.942 -0.152 1.00 0.39 O ATOM 0 H GLY A 27 5.188 -5.140 2.460 1.00 0.43 H new ATOM 0 HA2 GLY A 27 5.372 -7.556 1.840 1.00 0.42 H new ATOM 0 HA3 GLY A 27 3.918 -7.796 2.789 1.00 0.42 H new ATOM 393 N LYS A 28 2.513 -5.985 1.262 1.00 0.32 N ATOM 394 CA LYS A 28 1.603 -5.568 0.208 1.00 0.38 C ATOM 395 C LYS A 28 0.712 -4.461 0.695 1.00 0.29 C ATOM 396 O LYS A 28 0.463 -4.184 1.871 1.00 0.28 O ATOM 397 CB LYS A 28 0.767 -6.745 -0.305 1.00 0.60 C ATOM 398 CG LYS A 28 -0.078 -7.431 0.757 1.00 0.68 C ATOM 399 CD LYS A 28 -0.881 -8.569 0.152 1.00 1.17 C ATOM 400 CE LYS A 28 -1.623 -9.359 1.214 1.00 1.65 C ATOM 401 NZ LYS A 28 -2.334 -10.524 0.630 1.00 2.20 N ATOM 0 H LYS A 28 2.227 -5.708 2.201 1.00 0.32 H new ATOM 0 HA LYS A 28 2.201 -5.197 -0.625 1.00 0.38 H new ATOM 0 HB2 LYS A 28 0.111 -6.389 -1.099 1.00 0.60 H new ATOM 0 HB3 LYS A 28 1.435 -7.482 -0.751 1.00 0.60 H new ATOM 0 HG2 LYS A 28 0.565 -7.814 1.549 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -0.752 -6.708 1.216 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -1.594 -8.168 -0.568 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -0.214 -9.234 -0.396 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -0.918 -9.704 1.971 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -2.339 -8.710 1.718 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -2.830 -11.041 1.384 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 -3.024 -10.192 -0.074 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 -1.647 -11.156 0.171 1.00 2.20 H new ATOM 415 N CYS A 29 0.191 -3.766 -0.301 1.00 0.32 N ATOM 416 CA CYS A 29 -0.706 -2.643 -0.101 1.00 0.33 C ATOM 417 C CYS A 29 -2.096 -3.158 0.142 1.00 0.34 C ATOM 418 O CYS A 29 -2.581 -4.170 -0.366 1.00 0.52 O ATOM 419 CB CYS A 29 -0.675 -1.753 -1.341 1.00 0.48 C ATOM 420 SG CYS A 29 -1.495 -0.145 -1.138 1.00 0.95 S ATOM 0 H CYS A 29 0.382 -3.969 -1.282 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.391 -2.058 0.763 1.00 0.33 H new ATOM 0 HB2 CYS A 29 0.364 -1.583 -1.624 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -1.148 -2.286 -2.166 1.00 0.48 H new ATOM 425 N LEU A 30 -2.801 -2.419 0.992 1.00 0.32 N ATOM 426 CA LEU A 30 -4.158 -2.777 1.391 1.00 0.38 C ATOM 427 C LEU A 30 -5.051 -1.562 1.338 1.00 0.33 C ATOM 428 O LEU A 30 -4.678 -0.392 1.203 1.00 0.45 O ATOM 429 CB LEU A 30 -4.163 -3.377 2.804 1.00 0.53 C ATOM 430 CG LEU A 30 -3.414 -4.707 2.957 1.00 0.82 C ATOM 431 CD1 LEU A 30 -3.415 -5.151 4.414 1.00 1.35 C ATOM 432 CD2 LEU A 30 -4.042 -5.779 2.074 1.00 1.19 C ATOM 0 H LEU A 30 -2.452 -1.562 1.421 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.538 -3.526 0.696 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -3.725 -2.652 3.490 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -5.198 -3.524 3.114 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.382 -4.561 2.639 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -2.880 -6.096 4.507 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -2.923 -4.394 5.025 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -4.442 -5.281 4.754 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -3.498 -6.715 2.196 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -5.083 -5.924 2.363 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -3.995 -5.465 1.031 1.00 1.19 H new ATOM 444 N VAL A 31 -6.347 -1.854 1.457 1.00 0.44 N ATOM 445 CA VAL A 31 -7.389 -0.831 1.418 1.00 0.51 C ATOM 446 C VAL A 31 -7.445 -0.101 2.733 1.00 0.58 C ATOM 447 O VAL A 31 -7.072 -0.544 3.824 1.00 0.86 O ATOM 448 CB VAL A 31 -8.779 -1.443 1.120 1.00 0.82 C ATOM 449 CG1 VAL A 31 -8.798 -2.095 -0.252 1.00 1.54 C ATOM 450 CG2 VAL A 31 -9.171 -2.453 2.191 1.00 1.54 C ATOM 0 H VAL A 31 -6.701 -2.802 1.583 1.00 0.44 H new ATOM 0 HA VAL A 31 -7.137 -0.138 0.615 1.00 0.51 H new ATOM 0 HB VAL A 31 -9.509 -0.634 1.129 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -9.785 -2.518 -0.440 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -8.573 -1.348 -1.013 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -8.050 -2.887 -0.289 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -10.152 -2.868 1.958 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -8.435 -3.256 2.221 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -9.208 -1.958 3.162 1.00 1.54 H new ATOM 460 N GLN A 32 -7.962 1.122 2.639 1.00 0.61 N ATOM 461 CA GLN A 32 -8.116 1.995 3.802 1.00 0.89 C ATOM 462 C GLN A 32 -9.251 1.520 4.679 1.00 1.12 C ATOM 463 O GLN A 32 -10.253 2.168 4.985 1.00 1.44 O ATOM 464 CB GLN A 32 -8.366 3.441 3.359 1.00 1.14 C ATOM 465 CG GLN A 32 -9.578 3.599 2.453 1.00 1.54 C ATOM 466 CD GLN A 32 -9.860 5.042 2.090 1.00 2.11 C ATOM 467 OE1 GLN A 32 -9.596 5.960 2.869 1.00 2.63 O ATOM 468 NE2 GLN A 32 -10.392 5.253 0.899 1.00 2.71 N ATOM 0 H GLN A 32 -8.284 1.534 1.763 1.00 0.61 H new ATOM 0 HA GLN A 32 -7.191 1.958 4.378 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -8.499 4.065 4.243 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -7.483 3.811 2.838 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -9.420 3.025 1.540 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -10.453 3.177 2.948 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -10.595 4.465 0.284 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -10.599 6.204 0.594 1.00 2.71 H new