USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Set 1.1: A 14 LYS NZ :NH3+ -145:sc= 0.445 (180deg=0.0356) USER MOD Set 1.2: A 32 TYR OH : rot 150:sc= 0.28 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 158:sc= 0.611 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 177:sc= 0.388 (180deg=0.331) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0241 USER MOD Single : A 30 ASN : amide:sc= -4.18! C(o=-4.2!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.793 11.086 2.129 1.00 0.00 N ATOM 2 CA SER A 1 3.524 11.228 3.412 1.00 0.00 C ATOM 3 C SER A 1 2.598 11.964 4.390 1.00 0.00 C ATOM 4 O SER A 1 1.657 12.623 3.992 1.00 0.00 O ATOM 5 CB SER A 1 4.804 12.038 3.168 1.00 0.00 C ATOM 6 OG SER A 1 5.426 12.098 4.444 1.00 0.00 O ATOM 0 H3 SER A 1 3.394 10.590 1.440 1.00 0.00 H new ATOM 0 HA SER A 1 3.803 10.258 3.823 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.448 11.554 2.433 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.579 13.034 2.787 1.00 0.00 H new ATOM 0 HG SER A 1 6.384 12.275 4.333 1.00 0.00 H new ATOM 12 N GLY A 2 2.910 11.817 5.648 1.00 0.00 N ATOM 13 CA GLY A 2 2.099 12.476 6.716 1.00 0.00 C ATOM 14 C GLY A 2 2.513 12.022 8.118 1.00 0.00 C ATOM 15 O GLY A 2 2.918 12.831 8.931 1.00 0.00 O ATOM 0 H GLY A 2 3.698 11.265 5.987 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.209 13.558 6.639 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.044 12.251 6.560 1.00 0.00 H new ATOM 19 N SER A 3 2.401 10.740 8.357 1.00 0.00 N ATOM 20 CA SER A 3 2.770 10.168 9.694 1.00 0.00 C ATOM 21 C SER A 3 4.257 9.761 9.722 1.00 0.00 C ATOM 22 O SER A 3 5.077 10.380 9.073 1.00 0.00 O ATOM 23 CB SER A 3 1.860 8.945 9.959 1.00 0.00 C ATOM 24 OG SER A 3 0.539 9.443 9.796 1.00 0.00 O ATOM 0 H SER A 3 2.067 10.056 7.678 1.00 0.00 H new ATOM 0 HA SER A 3 2.625 10.916 10.474 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.068 8.136 9.259 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.013 8.546 10.962 1.00 0.00 H new ATOM 0 HG SER A 3 -0.104 8.719 9.948 1.00 0.00 H new ATOM 30 N ASP A 4 4.546 8.730 10.479 1.00 0.00 N ATOM 31 CA ASP A 4 5.936 8.191 10.631 1.00 0.00 C ATOM 32 C ASP A 4 6.648 7.937 9.290 1.00 0.00 C ATOM 33 O ASP A 4 7.861 7.896 9.243 1.00 0.00 O ATOM 34 CB ASP A 4 5.854 6.877 11.428 1.00 0.00 C ATOM 35 CG ASP A 4 4.958 5.878 10.664 1.00 0.00 C ATOM 36 OD1 ASP A 4 3.758 5.949 10.878 1.00 0.00 O ATOM 37 OD2 ASP A 4 5.524 5.103 9.910 1.00 0.00 O ATOM 0 H ASP A 4 3.847 8.220 11.019 1.00 0.00 H new ATOM 0 HA ASP A 4 6.528 8.944 11.151 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.851 6.458 11.566 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.446 7.064 12.421 1.00 0.00 H new ATOM 42 N GLY A 5 5.862 7.773 8.253 1.00 0.00 N ATOM 43 CA GLY A 5 6.414 7.519 6.889 1.00 0.00 C ATOM 44 C GLY A 5 7.477 8.553 6.504 1.00 0.00 C ATOM 45 O GLY A 5 8.647 8.230 6.447 1.00 0.00 O ATOM 0 H GLY A 5 4.843 7.805 8.298 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.849 6.520 6.853 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.605 7.541 6.159 1.00 0.00 H new ATOM 49 N GLY A 6 7.030 9.760 6.259 1.00 0.00 N ATOM 50 CA GLY A 6 7.966 10.863 5.872 1.00 0.00 C ATOM 51 C GLY A 6 8.338 10.734 4.392 1.00 0.00 C ATOM 52 O GLY A 6 7.906 11.520 3.570 1.00 0.00 O ATOM 0 H GLY A 6 6.048 10.031 6.311 1.00 0.00 H new ATOM 0 HA2 GLY A 6 7.498 11.830 6.056 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.865 10.822 6.487 1.00 0.00 H new ATOM 56 N VAL A 7 9.134 9.737 4.103 1.00 0.00 N ATOM 57 CA VAL A 7 9.578 9.489 2.698 1.00 0.00 C ATOM 58 C VAL A 7 8.562 8.539 2.049 1.00 0.00 C ATOM 59 O VAL A 7 8.287 7.472 2.565 1.00 0.00 O ATOM 60 CB VAL A 7 10.983 8.841 2.708 1.00 0.00 C ATOM 61 CG1 VAL A 7 11.494 8.661 1.259 1.00 0.00 C ATOM 62 CG2 VAL A 7 11.974 9.738 3.485 1.00 0.00 C ATOM 0 H VAL A 7 9.500 9.076 4.789 1.00 0.00 H new ATOM 0 HA VAL A 7 9.633 10.422 2.137 1.00 0.00 H new ATOM 0 HB VAL A 7 10.913 7.868 3.194 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.484 8.204 1.276 1.00 0.00 H new ATOM 0 HG12 VAL A 7 10.807 8.018 0.708 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.552 9.634 0.770 1.00 0.00 H new ATOM 0 HG21 VAL A 7 12.960 9.274 3.487 1.00 0.00 H new ATOM 0 HG22 VAL A 7 12.034 10.715 3.005 1.00 0.00 H new ATOM 0 HG23 VAL A 7 11.628 9.858 4.512 1.00 0.00 H new ATOM 72 N CYS A 8 8.040 8.976 0.934 1.00 0.00 N ATOM 73 CA CYS A 8 7.035 8.171 0.175 1.00 0.00 C ATOM 74 C CYS A 8 7.127 8.472 -1.333 1.00 0.00 C ATOM 75 O CYS A 8 7.236 9.626 -1.702 1.00 0.00 O ATOM 76 CB CYS A 8 5.616 8.508 0.645 1.00 0.00 C ATOM 77 SG CYS A 8 4.289 7.797 -0.359 1.00 0.00 S ATOM 0 H CYS A 8 8.271 9.874 0.508 1.00 0.00 H new ATOM 0 HA CYS A 8 7.249 7.118 0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.498 8.164 1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.501 9.592 0.657 1.00 0.00 H new ATOM 82 N PRO A 9 7.084 7.456 -2.171 1.00 0.00 N ATOM 83 CA PRO A 9 6.705 7.633 -3.601 1.00 0.00 C ATOM 84 C PRO A 9 5.243 8.113 -3.674 1.00 0.00 C ATOM 85 O PRO A 9 4.318 7.323 -3.639 1.00 0.00 O ATOM 86 CB PRO A 9 6.924 6.266 -4.265 1.00 0.00 C ATOM 87 CG PRO A 9 7.246 5.259 -3.147 1.00 0.00 C ATOM 88 CD PRO A 9 7.408 6.037 -1.830 1.00 0.00 C ATOM 0 HA PRO A 9 7.300 8.385 -4.119 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.034 5.959 -4.814 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.741 6.315 -4.985 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.447 4.523 -3.057 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.160 4.712 -3.380 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.737 5.654 -1.061 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.422 5.947 -1.442 1.00 0.00 H new ATOM 96 N LYS A 10 5.100 9.411 -3.770 1.00 0.00 N ATOM 97 CA LYS A 10 3.750 10.054 -3.853 1.00 0.00 C ATOM 98 C LYS A 10 3.258 10.100 -5.311 1.00 0.00 C ATOM 99 O LYS A 10 2.894 11.132 -5.846 1.00 0.00 O ATOM 100 CB LYS A 10 3.859 11.490 -3.222 1.00 0.00 C ATOM 101 CG LYS A 10 5.179 12.247 -3.574 1.00 0.00 C ATOM 102 CD LYS A 10 5.378 12.432 -5.095 1.00 0.00 C ATOM 103 CE LYS A 10 6.680 13.210 -5.346 1.00 0.00 C ATOM 104 NZ LYS A 10 6.887 13.384 -6.811 1.00 0.00 N ATOM 0 H LYS A 10 5.880 10.068 -3.795 1.00 0.00 H new ATOM 0 HA LYS A 10 3.013 9.473 -3.298 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.011 12.087 -3.557 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.780 11.405 -2.138 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.171 13.225 -3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.027 11.697 -3.166 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.420 11.461 -5.589 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.531 12.970 -5.521 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.633 14.183 -4.858 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.524 12.675 -4.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.768 13.911 -6.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.950 12.451 -7.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.087 13.912 -7.214 1.00 0.00 H new ATOM 118 N ILE A 11 3.262 8.935 -5.903 1.00 0.00 N ATOM 119 CA ILE A 11 2.825 8.759 -7.323 1.00 0.00 C ATOM 120 C ILE A 11 1.311 8.494 -7.325 1.00 0.00 C ATOM 121 O ILE A 11 0.744 8.186 -6.294 1.00 0.00 O ATOM 122 CB ILE A 11 3.629 7.559 -7.916 1.00 0.00 C ATOM 123 CG1 ILE A 11 5.156 7.870 -7.786 1.00 0.00 C ATOM 124 CG2 ILE A 11 3.261 7.348 -9.413 1.00 0.00 C ATOM 125 CD1 ILE A 11 6.011 6.657 -8.207 1.00 0.00 C ATOM 0 H ILE A 11 3.559 8.072 -5.448 1.00 0.00 H new ATOM 0 HA ILE A 11 3.016 9.642 -7.932 1.00 0.00 H new ATOM 0 HB ILE A 11 3.383 6.649 -7.370 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.409 8.729 -8.407 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.388 8.142 -6.756 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.829 6.508 -9.813 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.195 7.139 -9.500 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.501 8.249 -9.977 1.00 0.00 H new ATOM 0 HD11 ILE A 11 7.068 6.904 -8.106 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.774 5.806 -7.568 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.796 6.403 -9.245 1.00 0.00 H new ATOM 137 N LEU A 12 0.714 8.628 -8.485 1.00 0.00 N ATOM 138 CA LEU A 12 -0.751 8.404 -8.650 1.00 0.00 C ATOM 139 C LEU A 12 -1.084 6.917 -8.430 1.00 0.00 C ATOM 140 O LEU A 12 -1.220 6.142 -9.358 1.00 0.00 O ATOM 141 CB LEU A 12 -1.176 8.846 -10.078 1.00 0.00 C ATOM 142 CG LEU A 12 -0.926 10.371 -10.311 1.00 0.00 C ATOM 143 CD1 LEU A 12 0.524 10.677 -10.766 1.00 0.00 C ATOM 144 CD2 LEU A 12 -1.918 10.905 -11.365 1.00 0.00 C ATOM 0 H LEU A 12 1.197 8.890 -9.344 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.297 8.993 -7.913 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.621 8.269 -10.818 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.232 8.624 -10.228 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.079 10.871 -9.354 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.640 11.751 -10.913 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.224 10.337 -10.003 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.728 10.159 -11.703 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.741 11.969 -11.525 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.776 10.368 -12.303 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.939 10.756 -11.012 1.00 0.00 H new ATOM 156 N LYS A 13 -1.196 6.592 -7.171 1.00 0.00 N ATOM 157 CA LYS A 13 -1.512 5.216 -6.702 1.00 0.00 C ATOM 158 C LYS A 13 -2.602 5.390 -5.650 1.00 0.00 C ATOM 159 O LYS A 13 -2.321 5.865 -4.567 1.00 0.00 O ATOM 160 CB LYS A 13 -0.248 4.602 -6.078 1.00 0.00 C ATOM 161 CG LYS A 13 0.826 4.244 -7.137 1.00 0.00 C ATOM 162 CD LYS A 13 0.701 2.765 -7.604 1.00 0.00 C ATOM 163 CE LYS A 13 -0.639 2.461 -8.306 1.00 0.00 C ATOM 164 NZ LYS A 13 -0.835 3.355 -9.483 1.00 0.00 N ATOM 0 H LYS A 13 -1.074 7.262 -6.412 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.841 4.557 -7.506 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.175 5.304 -5.359 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.520 3.704 -5.524 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.725 4.907 -7.996 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.819 4.412 -6.720 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.521 2.535 -8.285 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.809 2.108 -6.741 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.658 1.420 -8.627 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.461 2.593 -7.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.718 3.099 -9.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.890 4.343 -9.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.035 3.247 -10.138 1.00 0.00 H new ATOM 178 N LYS A 14 -3.812 5.012 -5.977 1.00 0.00 N ATOM 179 CA LYS A 14 -4.913 5.163 -4.983 1.00 0.00 C ATOM 180 C LYS A 14 -4.654 4.346 -3.720 1.00 0.00 C ATOM 181 O LYS A 14 -4.029 3.303 -3.748 1.00 0.00 O ATOM 182 CB LYS A 14 -6.236 4.697 -5.564 1.00 0.00 C ATOM 183 CG LYS A 14 -6.609 5.527 -6.801 1.00 0.00 C ATOM 184 CD LYS A 14 -7.946 4.997 -7.345 1.00 0.00 C ATOM 185 CE LYS A 14 -8.354 5.772 -8.608 1.00 0.00 C ATOM 186 NZ LYS A 14 -8.580 7.206 -8.279 1.00 0.00 N ATOM 0 H LYS A 14 -4.081 4.611 -6.876 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.954 6.223 -4.734 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.169 3.643 -5.834 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.020 4.784 -4.812 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.695 6.582 -6.540 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.831 5.449 -7.561 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.857 3.935 -7.575 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.720 5.095 -6.584 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.575 5.683 -9.366 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.261 5.341 -9.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.356 7.578 -8.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.829 7.296 -7.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.713 7.747 -8.471 1.00 0.00 H new ATOM 200 N CYS A 15 -5.165 4.887 -2.652 1.00 0.00 N ATOM 201 CA CYS A 15 -5.029 4.249 -1.310 1.00 0.00 C ATOM 202 C CYS A 15 -6.350 4.258 -0.532 1.00 0.00 C ATOM 203 O CYS A 15 -6.983 5.287 -0.399 1.00 0.00 O ATOM 204 CB CYS A 15 -3.962 5.007 -0.537 1.00 0.00 C ATOM 205 SG CYS A 15 -4.216 6.782 -0.300 1.00 0.00 S ATOM 0 H CYS A 15 -5.684 5.765 -2.651 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.748 3.204 -1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.865 4.546 0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.010 4.868 -1.050 1.00 0.00 H new ATOM 210 N ARG A 16 -6.721 3.097 -0.048 1.00 0.00 N ATOM 211 CA ARG A 16 -7.986 2.957 0.738 1.00 0.00 C ATOM 212 C ARG A 16 -7.638 3.402 2.164 1.00 0.00 C ATOM 213 O ARG A 16 -8.222 4.323 2.702 1.00 0.00 O ATOM 214 CB ARG A 16 -8.435 1.474 0.702 1.00 0.00 C ATOM 215 CG ARG A 16 -9.675 1.236 1.602 1.00 0.00 C ATOM 216 CD ARG A 16 -10.888 2.055 1.107 1.00 0.00 C ATOM 217 NE ARG A 16 -12.025 1.830 2.054 1.00 0.00 N ATOM 218 CZ ARG A 16 -12.090 2.448 3.210 1.00 0.00 C ATOM 219 NH1 ARG A 16 -11.155 3.285 3.574 1.00 0.00 N ATOM 220 NH2 ARG A 16 -13.114 2.200 3.979 1.00 0.00 N ATOM 0 H ARG A 16 -6.195 2.231 -0.166 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.805 3.556 0.340 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.668 1.188 -0.324 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.616 0.836 1.033 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.926 0.175 1.607 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.441 1.513 2.630 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.637 3.115 1.060 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -11.167 1.749 0.099 1.00 0.00 H new ATOM 0 HE ARG A 16 -12.767 1.180 1.795 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -10.363 3.465 2.957 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -11.217 3.759 4.475 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -13.833 1.543 3.675 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -13.196 2.663 4.884 1.00 0.00 H new ATOM 234 N ARG A 17 -6.678 2.700 2.708 1.00 0.00 N ATOM 235 CA ARG A 17 -6.167 2.961 4.087 1.00 0.00 C ATOM 236 C ARG A 17 -4.741 3.504 3.948 1.00 0.00 C ATOM 237 O ARG A 17 -4.181 3.504 2.869 1.00 0.00 O ATOM 238 CB ARG A 17 -6.156 1.640 4.903 1.00 0.00 C ATOM 239 CG ARG A 17 -5.285 0.577 4.190 1.00 0.00 C ATOM 240 CD ARG A 17 -5.162 -0.684 5.045 1.00 0.00 C ATOM 241 NE ARG A 17 -4.287 -1.639 4.294 1.00 0.00 N ATOM 242 CZ ARG A 17 -3.671 -2.631 4.887 1.00 0.00 C ATOM 243 NH1 ARG A 17 -3.801 -2.826 6.173 1.00 0.00 N ATOM 244 NH2 ARG A 17 -2.929 -3.413 4.154 1.00 0.00 N ATOM 0 H ARG A 17 -6.210 1.927 2.234 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.802 3.677 4.608 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.768 1.826 5.904 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.174 1.268 5.020 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.726 0.326 3.225 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.294 0.986 3.991 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.731 -0.449 6.018 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.143 -1.123 5.229 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.167 -1.513 3.289 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.388 -2.202 6.727 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.316 -3.602 6.623 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.843 -3.242 3.152 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.435 -4.196 4.582 1.00 0.00 H new ATOM 258 N ASP A 18 -4.188 3.949 5.045 1.00 0.00 N ATOM 259 CA ASP A 18 -2.811 4.501 5.035 1.00 0.00 C ATOM 260 C ASP A 18 -1.762 3.536 4.486 1.00 0.00 C ATOM 261 O ASP A 18 -0.973 3.893 3.631 1.00 0.00 O ATOM 262 CB ASP A 18 -2.498 4.904 6.466 1.00 0.00 C ATOM 263 CG ASP A 18 -3.270 6.195 6.789 1.00 0.00 C ATOM 264 OD1 ASP A 18 -2.701 7.245 6.529 1.00 0.00 O ATOM 265 OD2 ASP A 18 -4.382 6.059 7.272 1.00 0.00 O ATOM 0 H ASP A 18 -4.642 3.951 5.958 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.770 5.352 4.356 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.784 4.109 7.155 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.427 5.062 6.589 1.00 0.00 H new ATOM 270 N SER A 19 -1.795 2.335 4.995 1.00 0.00 N ATOM 271 CA SER A 19 -0.826 1.289 4.555 1.00 0.00 C ATOM 272 C SER A 19 -1.226 0.597 3.244 1.00 0.00 C ATOM 273 O SER A 19 -0.678 -0.425 2.877 1.00 0.00 O ATOM 274 CB SER A 19 -0.723 0.291 5.680 1.00 0.00 C ATOM 275 OG SER A 19 -2.030 -0.248 5.834 1.00 0.00 O ATOM 0 H SER A 19 -2.460 2.030 5.706 1.00 0.00 H new ATOM 0 HA SER A 19 0.134 1.759 4.341 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.002 -0.492 5.445 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.386 0.770 6.599 1.00 0.00 H new ATOM 0 HG SER A 19 -2.028 -0.910 6.556 1.00 0.00 H new ATOM 281 N ASP A 20 -2.178 1.194 2.584 1.00 0.00 N ATOM 282 CA ASP A 20 -2.683 0.647 1.280 1.00 0.00 C ATOM 283 C ASP A 20 -1.645 0.976 0.198 1.00 0.00 C ATOM 284 O ASP A 20 -1.646 0.409 -0.877 1.00 0.00 O ATOM 285 CB ASP A 20 -4.011 1.307 0.918 1.00 0.00 C ATOM 286 CG ASP A 20 -4.711 0.523 -0.205 1.00 0.00 C ATOM 287 OD1 ASP A 20 -4.429 0.822 -1.354 1.00 0.00 O ATOM 288 OD2 ASP A 20 -5.497 -0.338 0.155 1.00 0.00 O ATOM 0 H ASP A 20 -2.638 2.051 2.892 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.835 -0.430 1.358 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.655 1.349 1.797 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.839 2.335 0.600 1.00 0.00 H new ATOM 293 N CYS A 21 -0.789 1.900 0.550 1.00 0.00 N ATOM 294 CA CYS A 21 0.294 2.362 -0.358 1.00 0.00 C ATOM 295 C CYS A 21 1.545 1.478 -0.159 1.00 0.00 C ATOM 296 O CYS A 21 1.737 0.968 0.929 1.00 0.00 O ATOM 297 CB CYS A 21 0.635 3.787 -0.019 1.00 0.00 C ATOM 298 SG CYS A 21 1.848 4.449 -1.174 1.00 0.00 S ATOM 0 H CYS A 21 -0.800 2.365 1.458 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.037 2.293 -1.394 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.268 4.397 -0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.027 3.840 0.997 1.00 0.00 H new ATOM 303 N PRO A 22 2.366 1.308 -1.178 1.00 0.00 N ATOM 304 CA PRO A 22 3.696 0.647 -1.022 1.00 0.00 C ATOM 305 C PRO A 22 4.667 1.583 -0.279 1.00 0.00 C ATOM 306 O PRO A 22 4.430 2.773 -0.189 1.00 0.00 O ATOM 307 CB PRO A 22 4.164 0.322 -2.444 1.00 0.00 C ATOM 308 CG PRO A 22 3.058 0.807 -3.405 1.00 0.00 C ATOM 309 CD PRO A 22 2.123 1.719 -2.598 1.00 0.00 C ATOM 0 HA PRO A 22 3.647 -0.263 -0.425 1.00 0.00 H new ATOM 0 HB2 PRO A 22 5.109 0.819 -2.662 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.333 -0.749 -2.559 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.490 1.348 -4.247 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.508 -0.039 -3.817 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.356 2.772 -2.756 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.081 1.577 -2.883 1.00 0.00 H new ATOM 317 N GLY A 23 5.729 1.012 0.231 1.00 0.00 N ATOM 318 CA GLY A 23 6.745 1.822 0.977 1.00 0.00 C ATOM 319 C GLY A 23 6.253 2.221 2.363 1.00 0.00 C ATOM 320 O GLY A 23 5.268 1.711 2.861 1.00 0.00 O ATOM 0 H GLY A 23 5.938 0.016 0.163 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.667 1.249 1.071 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.984 2.719 0.405 1.00 0.00 H new ATOM 324 N ALA A 24 6.982 3.145 2.936 1.00 0.00 N ATOM 325 CA ALA A 24 6.656 3.667 4.297 1.00 0.00 C ATOM 326 C ALA A 24 5.495 4.679 4.210 1.00 0.00 C ATOM 327 O ALA A 24 5.150 5.325 5.181 1.00 0.00 O ATOM 328 CB ALA A 24 7.921 4.324 4.848 1.00 0.00 C ATOM 0 H ALA A 24 7.806 3.568 2.508 1.00 0.00 H new ATOM 0 HA ALA A 24 6.336 2.863 4.960 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.722 4.719 5.844 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.720 3.585 4.904 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.225 5.138 4.189 1.00 0.00 H new ATOM 334 N CYS A 25 4.933 4.768 3.031 1.00 0.00 N ATOM 335 CA CYS A 25 3.795 5.693 2.746 1.00 0.00 C ATOM 336 C CYS A 25 2.570 5.557 3.657 1.00 0.00 C ATOM 337 O CYS A 25 2.401 4.607 4.395 1.00 0.00 O ATOM 338 CB CYS A 25 3.321 5.474 1.316 1.00 0.00 C ATOM 339 SG CYS A 25 4.463 5.812 -0.043 1.00 0.00 S ATOM 0 H CYS A 25 5.228 4.216 2.226 1.00 0.00 H new ATOM 0 HA CYS A 25 4.202 6.688 2.926 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.004 4.435 1.229 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.436 6.091 1.164 1.00 0.00 H new ATOM 344 N ILE A 26 1.762 6.576 3.528 1.00 0.00 N ATOM 345 CA ILE A 26 0.485 6.715 4.276 1.00 0.00 C ATOM 346 C ILE A 26 -0.506 7.187 3.198 1.00 0.00 C ATOM 347 O ILE A 26 -0.105 7.498 2.090 1.00 0.00 O ATOM 348 CB ILE A 26 0.596 7.786 5.429 1.00 0.00 C ATOM 349 CG1 ILE A 26 1.690 8.883 5.223 1.00 0.00 C ATOM 350 CG2 ILE A 26 0.785 7.077 6.785 1.00 0.00 C ATOM 351 CD1 ILE A 26 3.129 8.377 5.549 1.00 0.00 C ATOM 0 H ILE A 26 1.951 7.357 2.899 1.00 0.00 H new ATOM 0 HA ILE A 26 0.189 5.788 4.767 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.346 8.333 5.408 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.658 9.231 4.190 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.460 9.741 5.855 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.861 7.822 7.577 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.069 6.427 6.978 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.697 6.480 6.759 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.844 9.184 5.387 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.175 8.055 6.590 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.376 7.538 4.899 1.00 0.00 H new ATOM 363 N CYS A 27 -1.767 7.235 3.536 1.00 0.00 N ATOM 364 CA CYS A 27 -2.788 7.674 2.538 1.00 0.00 C ATOM 365 C CYS A 27 -3.247 9.110 2.738 1.00 0.00 C ATOM 366 O CYS A 27 -3.772 9.459 3.778 1.00 0.00 O ATOM 367 CB CYS A 27 -3.982 6.725 2.630 1.00 0.00 C ATOM 368 SG CYS A 27 -5.292 6.923 1.402 1.00 0.00 S ATOM 0 H CYS A 27 -2.134 6.991 4.456 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.329 7.640 1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.607 5.704 2.562 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.427 6.837 3.619 1.00 0.00 H new ATOM 373 N ARG A 28 -3.023 9.898 1.715 1.00 0.00 N ATOM 374 CA ARG A 28 -3.432 11.340 1.781 1.00 0.00 C ATOM 375 C ARG A 28 -4.956 11.481 1.694 1.00 0.00 C ATOM 376 O ARG A 28 -5.665 10.542 1.386 1.00 0.00 O ATOM 377 CB ARG A 28 -2.802 12.122 0.628 1.00 0.00 C ATOM 378 CG ARG A 28 -1.272 12.043 0.713 1.00 0.00 C ATOM 379 CD ARG A 28 -0.640 12.880 -0.416 1.00 0.00 C ATOM 380 NE ARG A 28 -1.026 12.279 -1.731 1.00 0.00 N ATOM 381 CZ ARG A 28 -0.374 12.557 -2.833 1.00 0.00 C ATOM 382 NH1 ARG A 28 0.641 13.380 -2.821 1.00 0.00 N ATOM 383 NH2 ARG A 28 -0.770 11.983 -3.935 1.00 0.00 N ATOM 0 H ARG A 28 -2.579 9.611 0.843 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.087 11.739 2.735 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.143 11.718 -0.325 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.123 13.163 0.666 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.934 12.409 1.682 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.948 11.005 0.633 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.982 13.913 -0.358 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.445 12.897 -0.312 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.817 11.636 -1.770 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.935 13.815 -1.946 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.140 13.587 -3.686 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.563 11.342 -3.920 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.287 12.175 -4.812 1.00 0.00 H new ATOM 397 N GLY A 29 -5.396 12.681 1.972 1.00 0.00 N ATOM 398 CA GLY A 29 -6.854 13.008 1.942 1.00 0.00 C ATOM 399 C GLY A 29 -7.431 13.000 0.523 1.00 0.00 C ATOM 400 O GLY A 29 -8.635 12.992 0.355 1.00 0.00 O ATOM 0 H GLY A 29 -4.793 13.464 2.224 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.397 12.288 2.555 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.012 13.990 2.389 1.00 0.00 H new ATOM 404 N ASN A 30 -6.559 13.003 -0.456 1.00 0.00 N ATOM 405 CA ASN A 30 -7.024 12.998 -1.880 1.00 0.00 C ATOM 406 C ASN A 30 -7.383 11.578 -2.354 1.00 0.00 C ATOM 407 O ASN A 30 -7.911 11.404 -3.435 1.00 0.00 O ATOM 408 CB ASN A 30 -5.902 13.599 -2.769 1.00 0.00 C ATOM 409 CG ASN A 30 -4.578 12.822 -2.660 1.00 0.00 C ATOM 410 OD1 ASN A 30 -4.504 11.728 -2.139 1.00 0.00 O ATOM 411 ND2 ASN A 30 -3.497 13.363 -3.149 1.00 0.00 N ATOM 0 H ASN A 30 -5.547 13.009 -0.332 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.929 13.600 -1.959 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.231 13.604 -3.808 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.734 14.637 -2.483 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.607 12.868 -3.090 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.541 14.282 -3.590 1.00 0.00 H new ATOM 418 N GLY A 31 -7.084 10.610 -1.521 1.00 0.00 N ATOM 419 CA GLY A 31 -7.377 9.180 -1.852 1.00 0.00 C ATOM 420 C GLY A 31 -6.221 8.556 -2.640 1.00 0.00 C ATOM 421 O GLY A 31 -6.432 7.674 -3.450 1.00 0.00 O ATOM 0 H GLY A 31 -6.643 10.753 -0.613 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.543 8.616 -0.934 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.296 9.118 -2.435 1.00 0.00 H new ATOM 425 N TYR A 32 -5.036 9.044 -2.370 1.00 0.00 N ATOM 426 CA TYR A 32 -3.805 8.537 -3.056 1.00 0.00 C ATOM 427 C TYR A 32 -2.612 8.574 -2.093 1.00 0.00 C ATOM 428 O TYR A 32 -2.571 9.346 -1.155 1.00 0.00 O ATOM 429 CB TYR A 32 -3.416 9.409 -4.262 1.00 0.00 C ATOM 430 CG TYR A 32 -4.509 9.481 -5.335 1.00 0.00 C ATOM 431 CD1 TYR A 32 -5.521 10.414 -5.239 1.00 0.00 C ATOM 432 CD2 TYR A 32 -4.492 8.623 -6.419 1.00 0.00 C ATOM 433 CE1 TYR A 32 -6.497 10.494 -6.206 1.00 0.00 C ATOM 434 CE2 TYR A 32 -5.470 8.703 -7.388 1.00 0.00 C ATOM 435 CZ TYR A 32 -6.478 9.640 -7.287 1.00 0.00 C ATOM 436 OH TYR A 32 -7.456 9.726 -8.256 1.00 0.00 O ATOM 0 H TYR A 32 -4.866 9.786 -1.691 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.033 7.523 -3.385 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.190 10.417 -3.915 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.504 9.014 -4.708 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -5.547 11.089 -4.396 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.708 7.886 -6.507 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.282 11.230 -6.117 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.447 8.028 -8.231 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.086 9.447 -9.120 1.00 0.00 H new ATOM 446 N CYS A 33 -1.685 7.707 -2.398 1.00 0.00 N ATOM 447 CA CYS A 33 -0.408 7.538 -1.624 1.00 0.00 C ATOM 448 C CYS A 33 0.286 8.856 -1.241 1.00 0.00 C ATOM 449 O CYS A 33 0.113 9.856 -1.911 1.00 0.00 O ATOM 450 CB CYS A 33 0.613 6.734 -2.455 1.00 0.00 C ATOM 451 SG CYS A 33 0.589 4.945 -2.666 1.00 0.00 S ATOM 0 H CYS A 33 -1.762 7.074 -3.194 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.708 7.028 -0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.580 7.155 -3.460 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.592 6.974 -2.041 1.00 0.00 H new ATOM 456 N GLY A 34 1.057 8.812 -0.178 1.00 0.00 N ATOM 457 CA GLY A 34 1.777 10.044 0.264 1.00 0.00 C ATOM 458 C GLY A 34 2.540 9.926 1.577 1.00 0.00 C ATOM 459 O GLY A 34 2.864 8.849 2.033 1.00 0.00 O ATOM 0 H GLY A 34 1.216 7.984 0.395 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.479 10.333 -0.518 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.052 10.853 0.357 1.00 0.00 H new TER 463 GLY A 34