USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, 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 H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -140:sc= 0.596 (180deg=-0.399) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0726 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+ -152:sc= 1.13 (180deg=0.588) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 160:sc= 0.625 USER MOD Single : A 30 ASN : amide:sc=-0.00607 K(o=-0.0061,f=-5.9!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.505 0.485 -1.294 1.00 0.00 N ATOM 2 CA SER A 1 2.889 1.749 -1.737 1.00 0.00 C ATOM 3 C SER A 1 2.372 1.661 -3.179 1.00 0.00 C ATOM 4 O SER A 1 3.070 1.164 -4.068 1.00 0.00 O ATOM 5 CB SER A 1 3.898 2.898 -1.628 1.00 0.00 C ATOM 6 OG SER A 1 3.274 4.116 -1.997 1.00 0.00 O ATOM 0 H1 SER A 1 3.237 0.295 -0.307 1.00 0.00 H new ATOM 0 H3 SER A 1 4.540 0.560 -1.363 1.00 0.00 H new ATOM 0 HA SER A 1 2.038 1.939 -1.083 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.277 2.967 -0.608 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.754 2.706 -2.275 1.00 0.00 H new ATOM 0 HG SER A 1 3.920 4.849 -1.925 1.00 0.00 H new ATOM 12 N GLY A 2 1.168 2.187 -3.431 1.00 0.00 N ATOM 13 CA GLY A 2 0.595 2.355 -4.776 1.00 0.00 C ATOM 14 C GLY A 2 0.823 3.753 -5.376 1.00 0.00 C ATOM 15 O GLY A 2 0.129 4.132 -6.319 1.00 0.00 O ATOM 0 H GLY A 2 0.549 2.516 -2.690 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.029 1.609 -5.442 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.476 2.159 -4.732 1.00 0.00 H new ATOM 19 N SER A 3 1.773 4.526 -4.826 1.00 0.00 N ATOM 20 CA SER A 3 2.148 5.903 -5.220 1.00 0.00 C ATOM 21 C SER A 3 1.058 6.969 -5.000 1.00 0.00 C ATOM 22 O SER A 3 1.195 8.107 -5.455 1.00 0.00 O ATOM 23 CB SER A 3 2.704 5.948 -6.655 1.00 0.00 C ATOM 24 OG SER A 3 3.816 5.076 -6.804 1.00 0.00 O ATOM 0 H SER A 3 2.337 4.190 -4.046 1.00 0.00 H new ATOM 0 HA SER A 3 2.943 6.180 -4.527 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.921 5.667 -7.360 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.003 6.967 -6.900 1.00 0.00 H new ATOM 0 HG SER A 3 4.148 5.123 -7.725 1.00 0.00 H new ATOM 30 N ASP A 4 -0.015 6.639 -4.271 1.00 0.00 N ATOM 31 CA ASP A 4 -1.102 7.565 -3.899 1.00 0.00 C ATOM 32 C ASP A 4 -0.638 8.704 -2.958 1.00 0.00 C ATOM 33 O ASP A 4 -1.192 9.807 -2.985 1.00 0.00 O ATOM 34 CB ASP A 4 -2.244 6.737 -3.281 1.00 0.00 C ATOM 35 CG ASP A 4 -3.569 7.564 -3.135 1.00 0.00 C ATOM 36 OD1 ASP A 4 -3.950 8.240 -4.115 1.00 0.00 O ATOM 37 OD2 ASP A 4 -4.189 7.511 -2.059 1.00 0.00 O ATOM 0 H ASP A 4 -0.159 5.695 -3.912 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.452 8.075 -4.797 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.432 5.861 -3.902 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.936 6.373 -2.301 1.00 0.00 H new ATOM 42 N GLY A 5 0.422 8.466 -2.174 1.00 0.00 N ATOM 43 CA GLY A 5 1.060 9.440 -1.273 1.00 0.00 C ATOM 44 C GLY A 5 0.504 9.461 0.162 1.00 0.00 C ATOM 45 O GLY A 5 1.025 10.190 1.010 1.00 0.00 O ATOM 0 H GLY A 5 0.878 7.554 -2.148 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.128 9.227 -1.230 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.951 10.436 -1.703 1.00 0.00 H new ATOM 49 N GLY A 6 -0.533 8.665 0.446 1.00 0.00 N ATOM 50 CA GLY A 6 -1.115 8.463 1.777 1.00 0.00 C ATOM 51 C GLY A 6 -0.368 7.420 2.625 1.00 0.00 C ATOM 52 O GLY A 6 0.785 7.068 2.357 1.00 0.00 O ATOM 0 H GLY A 6 -1.009 8.122 -0.275 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.122 9.414 2.309 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.154 8.152 1.667 1.00 0.00 H new ATOM 56 N VAL A 7 -1.009 6.973 3.709 1.00 0.00 N ATOM 57 CA VAL A 7 -0.461 6.027 4.701 1.00 0.00 C ATOM 58 C VAL A 7 -0.239 4.621 4.116 1.00 0.00 C ATOM 59 O VAL A 7 -1.184 3.840 3.976 1.00 0.00 O ATOM 60 CB VAL A 7 -1.351 5.961 5.963 1.00 0.00 C ATOM 61 CG1 VAL A 7 -0.766 5.024 7.033 1.00 0.00 C ATOM 62 CG2 VAL A 7 -1.504 7.346 6.613 1.00 0.00 C ATOM 0 H VAL A 7 -1.959 7.268 3.933 1.00 0.00 H new ATOM 0 HA VAL A 7 0.518 6.412 4.988 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.316 5.585 5.623 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.424 5.008 7.902 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.678 4.017 6.626 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.220 5.382 7.331 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.135 7.265 7.498 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.523 7.723 6.901 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.962 8.033 5.902 1.00 0.00 H new ATOM 72 N CYS A 8 1.011 4.294 3.782 1.00 0.00 N ATOM 73 CA CYS A 8 1.466 2.935 3.472 1.00 0.00 C ATOM 74 C CYS A 8 2.810 2.641 4.182 1.00 0.00 C ATOM 75 O CYS A 8 3.852 3.120 3.726 1.00 0.00 O ATOM 76 CB CYS A 8 1.540 2.650 1.962 1.00 0.00 C ATOM 77 SG CYS A 8 2.027 0.933 1.659 1.00 0.00 S ATOM 0 H CYS A 8 1.757 4.987 3.718 1.00 0.00 H new ATOM 0 HA CYS A 8 0.713 2.249 3.859 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.571 2.845 1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.257 3.325 1.494 1.00 0.00 H new ATOM 82 N PRO A 9 2.819 1.877 5.299 1.00 0.00 N ATOM 83 CA PRO A 9 4.035 1.545 6.056 1.00 0.00 C ATOM 84 C PRO A 9 4.935 0.463 5.415 1.00 0.00 C ATOM 85 O PRO A 9 6.002 0.168 5.957 1.00 0.00 O ATOM 86 CB PRO A 9 3.527 1.121 7.440 1.00 0.00 C ATOM 87 CG PRO A 9 2.159 0.514 7.145 1.00 0.00 C ATOM 88 CD PRO A 9 1.643 1.377 5.997 1.00 0.00 C ATOM 0 HA PRO A 9 4.699 2.409 6.087 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.195 0.398 7.909 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.451 1.971 8.118 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.236 -0.535 6.859 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.501 0.560 8.013 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.012 0.794 5.326 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.035 2.200 6.372 1.00 0.00 H new ATOM 96 N LYS A 10 4.542 -0.113 4.265 1.00 0.00 N ATOM 97 CA LYS A 10 5.298 -1.102 3.455 1.00 0.00 C ATOM 98 C LYS A 10 5.825 -2.299 4.274 1.00 0.00 C ATOM 99 O LYS A 10 7.004 -2.661 4.213 1.00 0.00 O ATOM 100 CB LYS A 10 6.412 -0.391 2.656 1.00 0.00 C ATOM 101 CG LYS A 10 5.898 0.682 1.681 1.00 0.00 C ATOM 102 CD LYS A 10 7.035 1.461 0.999 1.00 0.00 C ATOM 103 CE LYS A 10 7.908 0.575 0.098 1.00 0.00 C ATOM 104 NZ LYS A 10 8.989 1.357 -0.556 1.00 0.00 N ATOM 0 H LYS A 10 3.638 0.107 3.847 1.00 0.00 H new ATOM 0 HA LYS A 10 4.597 -1.546 2.748 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.107 0.072 3.356 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.975 -1.137 2.095 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.280 0.208 0.918 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.258 1.380 2.221 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.609 2.269 0.404 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.661 1.923 1.762 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.346 -0.228 0.691 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.286 0.105 -0.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.558 0.727 -1.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.569 2.107 -1.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.597 1.785 0.171 1.00 0.00 H new ATOM 118 N ILE A 11 4.927 -2.923 5.033 1.00 0.00 N ATOM 119 CA ILE A 11 5.192 -4.101 5.870 1.00 0.00 C ATOM 120 C ILE A 11 5.235 -5.396 5.045 1.00 0.00 C ATOM 121 O ILE A 11 4.643 -5.502 3.969 1.00 0.00 O ATOM 122 CB ILE A 11 4.173 -4.215 7.032 1.00 0.00 C ATOM 123 CG1 ILE A 11 2.733 -4.638 6.649 1.00 0.00 C ATOM 124 CG2 ILE A 11 4.175 -2.942 7.893 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.953 -3.746 5.672 1.00 0.00 C ATOM 0 H ILE A 11 3.957 -2.614 5.087 1.00 0.00 H new ATOM 0 HA ILE A 11 6.181 -3.961 6.306 1.00 0.00 H new ATOM 0 HB ILE A 11 4.536 -5.059 7.618 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.782 -5.639 6.220 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.152 -4.713 7.568 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.451 -3.048 8.701 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.169 -2.789 8.314 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.906 -2.085 7.276 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.964 -4.171 5.501 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.850 -2.747 6.095 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.490 -3.686 4.726 1.00 0.00 H new ATOM 137 N LEU A 12 5.891 -6.418 5.595 1.00 0.00 N ATOM 138 CA LEU A 12 6.093 -7.751 4.993 1.00 0.00 C ATOM 139 C LEU A 12 4.854 -8.673 5.086 1.00 0.00 C ATOM 140 O LEU A 12 4.981 -9.898 5.148 1.00 0.00 O ATOM 141 CB LEU A 12 7.346 -8.417 5.603 1.00 0.00 C ATOM 142 CG LEU A 12 8.658 -7.622 5.452 1.00 0.00 C ATOM 143 CD1 LEU A 12 9.795 -8.379 6.140 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.050 -7.409 3.988 1.00 0.00 C ATOM 0 H LEU A 12 6.320 -6.343 6.517 1.00 0.00 H new ATOM 0 HA LEU A 12 6.249 -7.597 3.925 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.165 -8.588 6.664 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.478 -9.395 5.140 1.00 0.00 H new ATOM 0 HG LEU A 12 8.492 -6.647 5.909 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.723 -7.817 6.033 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.564 -8.500 7.198 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.910 -9.360 5.679 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.981 -6.844 3.939 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.187 -8.376 3.504 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.262 -6.855 3.477 1.00 0.00 H new ATOM 156 N LYS A 13 3.639 -8.112 5.087 1.00 0.00 N ATOM 157 CA LYS A 13 2.390 -8.873 4.953 1.00 0.00 C ATOM 158 C LYS A 13 2.241 -9.385 3.514 1.00 0.00 C ATOM 159 O LYS A 13 2.068 -8.589 2.586 1.00 0.00 O ATOM 160 CB LYS A 13 1.186 -8.013 5.377 1.00 0.00 C ATOM 161 CG LYS A 13 -0.076 -8.882 5.514 1.00 0.00 C ATOM 162 CD LYS A 13 -1.376 -8.075 5.591 1.00 0.00 C ATOM 163 CE LYS A 13 -1.430 -7.128 6.796 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.794 -6.562 6.957 1.00 0.00 N ATOM 0 H LYS A 13 3.493 -7.107 5.182 1.00 0.00 H new ATOM 0 HA LYS A 13 2.424 -9.737 5.617 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.400 -7.520 6.325 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.016 -7.227 4.641 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.131 -9.563 4.664 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.013 -9.497 6.410 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.490 -7.494 4.676 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.220 -8.763 5.640 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.145 -7.665 7.700 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.709 -6.321 6.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.731 -5.630 7.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.240 -6.461 6.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.367 -7.199 7.547 1.00 0.00 H new ATOM 178 N LYS A 14 2.330 -10.705 3.313 1.00 0.00 N ATOM 179 CA LYS A 14 1.977 -11.351 2.042 1.00 0.00 C ATOM 180 C LYS A 14 0.468 -11.237 1.798 1.00 0.00 C ATOM 181 O LYS A 14 -0.331 -11.336 2.732 1.00 0.00 O ATOM 182 CB LYS A 14 2.471 -12.807 1.993 1.00 0.00 C ATOM 183 CG LYS A 14 1.818 -13.751 3.020 1.00 0.00 C ATOM 184 CD LYS A 14 2.529 -15.109 3.107 1.00 0.00 C ATOM 185 CE LYS A 14 2.432 -15.907 1.799 1.00 0.00 C ATOM 186 NZ LYS A 14 3.091 -17.234 1.925 1.00 0.00 N ATOM 0 H LYS A 14 2.650 -11.358 4.029 1.00 0.00 H new ATOM 0 HA LYS A 14 2.486 -10.831 1.231 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.291 -13.202 0.993 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.550 -12.814 2.150 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.827 -13.277 4.001 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.773 -13.908 2.751 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.578 -14.951 3.356 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.094 -15.692 3.918 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.384 -16.043 1.530 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.898 -15.343 0.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.009 -17.749 1.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.096 -17.102 2.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.630 -17.780 2.680 1.00 0.00 H new ATOM 200 N CYS A 15 0.085 -11.015 0.552 1.00 0.00 N ATOM 201 CA CYS A 15 -1.297 -10.709 0.147 1.00 0.00 C ATOM 202 C CYS A 15 -1.715 -11.371 -1.173 1.00 0.00 C ATOM 203 O CYS A 15 -0.897 -11.938 -1.903 1.00 0.00 O ATOM 204 CB CYS A 15 -1.443 -9.181 0.066 1.00 0.00 C ATOM 205 SG CYS A 15 -0.265 -8.383 -1.054 1.00 0.00 S ATOM 0 H CYS A 15 0.735 -11.041 -0.234 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.969 -11.126 0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.456 -8.940 -0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.319 -8.762 1.065 1.00 0.00 H new ATOM 210 N ARG A 16 -3.011 -11.273 -1.494 1.00 0.00 N ATOM 211 CA ARG A 16 -3.630 -11.688 -2.768 1.00 0.00 C ATOM 212 C ARG A 16 -4.637 -10.664 -3.312 1.00 0.00 C ATOM 213 O ARG A 16 -5.036 -10.778 -4.474 1.00 0.00 O ATOM 214 CB ARG A 16 -4.276 -13.080 -2.612 1.00 0.00 C ATOM 215 CG ARG A 16 -3.291 -14.228 -2.326 1.00 0.00 C ATOM 216 CD ARG A 16 -2.317 -14.477 -3.488 1.00 0.00 C ATOM 217 NE ARG A 16 -1.394 -15.594 -3.203 1.00 0.00 N ATOM 218 CZ ARG A 16 -0.163 -15.531 -2.725 1.00 0.00 C ATOM 219 NH1 ARG A 16 0.392 -14.416 -2.339 1.00 0.00 N ATOM 220 NH2 ARG A 16 0.553 -16.615 -2.624 1.00 0.00 N ATOM 0 H ARG A 16 -3.693 -10.884 -0.843 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.833 -11.743 -3.510 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.005 -13.037 -1.802 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.826 -13.313 -3.524 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.723 -13.998 -1.424 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.852 -15.141 -2.125 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.882 -14.695 -4.395 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.742 -13.571 -3.680 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.750 -16.529 -3.399 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.127 -13.540 -2.399 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.346 -14.420 -1.977 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.164 -17.512 -2.914 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.503 -16.566 -2.255 1.00 0.00 H new ATOM 234 N ARG A 17 -5.009 -9.644 -2.527 1.00 0.00 N ATOM 235 CA ARG A 17 -5.825 -8.485 -2.948 1.00 0.00 C ATOM 236 C ARG A 17 -5.315 -7.207 -2.290 1.00 0.00 C ATOM 237 O ARG A 17 -4.533 -7.238 -1.346 1.00 0.00 O ATOM 238 CB ARG A 17 -7.300 -8.734 -2.583 1.00 0.00 C ATOM 239 CG ARG A 17 -8.312 -8.049 -3.516 1.00 0.00 C ATOM 240 CD ARG A 17 -9.737 -8.498 -3.174 1.00 0.00 C ATOM 241 NE ARG A 17 -10.743 -7.705 -3.909 1.00 0.00 N ATOM 242 CZ ARG A 17 -11.348 -6.602 -3.507 1.00 0.00 C ATOM 243 NH1 ARG A 17 -11.120 -6.053 -2.347 1.00 0.00 N ATOM 244 NH2 ARG A 17 -12.213 -6.012 -4.282 1.00 0.00 N ATOM 0 H ARG A 17 -4.743 -9.597 -1.544 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.744 -8.363 -4.028 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.487 -9.808 -2.591 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.472 -8.388 -1.564 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.231 -6.966 -3.420 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.085 -8.294 -4.553 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.856 -9.554 -3.417 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.904 -8.397 -2.102 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.000 -8.049 -4.834 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.449 -6.476 -1.706 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.612 -5.200 -2.081 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.424 -6.402 -5.201 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.679 -5.160 -3.970 1.00 0.00 H new ATOM 258 N ASP A 18 -5.795 -6.064 -2.760 1.00 0.00 N ATOM 259 CA ASP A 18 -5.405 -4.745 -2.235 1.00 0.00 C ATOM 260 C ASP A 18 -6.008 -4.469 -0.843 1.00 0.00 C ATOM 261 O ASP A 18 -5.417 -3.757 -0.033 1.00 0.00 O ATOM 262 CB ASP A 18 -5.810 -3.645 -3.228 1.00 0.00 C ATOM 263 CG ASP A 18 -5.097 -3.914 -4.589 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.874 -3.707 -4.679 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.802 -4.275 -5.570 1.00 0.00 O ATOM 0 H ASP A 18 -6.471 -6.016 -3.522 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.321 -4.744 -2.117 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.892 -3.637 -3.363 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.530 -2.665 -2.842 1.00 0.00 H new ATOM 270 N SER A 19 -7.155 -5.088 -0.540 1.00 0.00 N ATOM 271 CA SER A 19 -7.851 -5.044 0.752 1.00 0.00 C ATOM 272 C SER A 19 -7.124 -5.799 1.874 1.00 0.00 C ATOM 273 O SER A 19 -7.435 -5.598 3.050 1.00 0.00 O ATOM 274 CB SER A 19 -9.282 -5.568 0.581 1.00 0.00 C ATOM 275 OG SER A 19 -9.313 -6.788 -0.154 1.00 0.00 O ATOM 0 H SER A 19 -7.648 -5.662 -1.224 1.00 0.00 H new ATOM 0 HA SER A 19 -7.868 -4.001 1.067 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.732 -5.723 1.562 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.885 -4.819 0.068 1.00 0.00 H new ATOM 0 HG SER A 19 -10.156 -7.255 0.022 1.00 0.00 H new ATOM 281 N ASP A 20 -6.125 -6.627 1.547 1.00 0.00 N ATOM 282 CA ASP A 20 -5.207 -7.221 2.532 1.00 0.00 C ATOM 283 C ASP A 20 -4.292 -6.169 3.192 1.00 0.00 C ATOM 284 O ASP A 20 -3.809 -6.381 4.306 1.00 0.00 O ATOM 285 CB ASP A 20 -4.328 -8.267 1.825 1.00 0.00 C ATOM 286 CG ASP A 20 -5.085 -9.536 1.405 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.943 -10.032 2.174 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.774 -10.073 0.316 1.00 0.00 O ATOM 0 H ASP A 20 -5.928 -6.907 0.586 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.812 -7.675 3.317 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.881 -7.813 0.941 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.509 -8.547 2.488 1.00 0.00 H new ATOM 293 N CYS A 21 -4.061 -5.028 2.535 1.00 0.00 N ATOM 294 CA CYS A 21 -3.042 -4.042 2.903 1.00 0.00 C ATOM 295 C CYS A 21 -3.614 -2.740 3.525 1.00 0.00 C ATOM 296 O CYS A 21 -4.803 -2.444 3.356 1.00 0.00 O ATOM 297 CB CYS A 21 -2.222 -3.751 1.640 1.00 0.00 C ATOM 298 SG CYS A 21 -1.533 -5.216 0.817 1.00 0.00 S ATOM 0 H CYS A 21 -4.594 -4.758 1.708 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.420 -4.460 3.695 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.854 -3.218 0.930 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.403 -3.082 1.903 1.00 0.00 H new ATOM 303 N PRO A 22 -2.783 -1.939 4.233 1.00 0.00 N ATOM 304 CA PRO A 22 -3.145 -0.610 4.753 1.00 0.00 C ATOM 305 C PRO A 22 -3.639 0.401 3.700 1.00 0.00 C ATOM 306 O PRO A 22 -3.461 0.213 2.497 1.00 0.00 O ATOM 307 CB PRO A 22 -1.887 -0.082 5.453 1.00 0.00 C ATOM 308 CG PRO A 22 -1.150 -1.352 5.865 1.00 0.00 C ATOM 309 CD PRO A 22 -1.463 -2.318 4.725 1.00 0.00 C ATOM 0 HA PRO A 22 -4.001 -0.722 5.419 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.284 0.533 4.785 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.137 0.535 6.316 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.078 -1.181 5.966 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.504 -1.731 6.824 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.716 -2.245 3.935 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.458 -3.350 5.075 1.00 0.00 H new ATOM 317 N GLY A 23 -4.217 1.512 4.178 1.00 0.00 N ATOM 318 CA GLY A 23 -4.926 2.570 3.436 1.00 0.00 C ATOM 319 C GLY A 23 -4.442 2.868 2.007 1.00 0.00 C ATOM 320 O GLY A 23 -5.178 2.636 1.043 1.00 0.00 O ATOM 0 H GLY A 23 -4.200 1.713 5.178 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.981 2.300 3.386 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.860 3.491 4.015 1.00 0.00 H new ATOM 324 N ALA A 24 -3.229 3.412 1.867 1.00 0.00 N ATOM 325 CA ALA A 24 -2.643 3.809 0.578 1.00 0.00 C ATOM 326 C ALA A 24 -1.764 2.724 -0.078 1.00 0.00 C ATOM 327 O ALA A 24 -1.209 2.943 -1.161 1.00 0.00 O ATOM 328 CB ALA A 24 -1.845 5.096 0.801 1.00 0.00 C ATOM 0 H ALA A 24 -2.614 3.593 2.660 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.460 3.965 -0.126 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.398 5.415 -0.141 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.510 5.877 1.170 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.058 4.914 1.533 1.00 0.00 H new ATOM 334 N CYS A 25 -1.606 1.561 0.562 1.00 0.00 N ATOM 335 CA CYS A 25 -0.914 0.428 -0.031 1.00 0.00 C ATOM 336 C CYS A 25 -1.762 -0.264 -1.118 1.00 0.00 C ATOM 337 O CYS A 25 -2.969 -0.052 -1.256 1.00 0.00 O ATOM 338 CB CYS A 25 -0.546 -0.602 1.049 1.00 0.00 C ATOM 339 SG CYS A 25 0.478 -0.106 2.456 1.00 0.00 S ATOM 0 H CYS A 25 -1.956 1.386 1.504 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.010 0.818 -0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.478 -0.999 1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.036 -1.427 0.551 1.00 0.00 H new ATOM 344 N ILE A 26 -1.106 -1.165 -1.843 1.00 0.00 N ATOM 345 CA ILE A 26 -1.639 -2.133 -2.803 1.00 0.00 C ATOM 346 C ILE A 26 -0.939 -3.481 -2.583 1.00 0.00 C ATOM 347 O ILE A 26 0.099 -3.549 -1.921 1.00 0.00 O ATOM 348 CB ILE A 26 -1.414 -1.647 -4.257 1.00 0.00 C ATOM 349 CG1 ILE A 26 0.076 -1.320 -4.532 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.318 -0.439 -4.557 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.428 -1.197 -6.016 1.00 0.00 C ATOM 0 H ILE A 26 -0.092 -1.245 -1.768 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.713 -2.240 -2.648 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.686 -2.460 -4.931 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.330 -0.386 -4.031 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.695 -2.099 -4.087 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.152 -0.106 -5.581 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.362 -0.726 -4.434 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.082 0.372 -3.869 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.488 -0.967 -6.121 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.209 -2.138 -6.521 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.162 -0.398 -6.465 1.00 0.00 H new ATOM 363 N CYS A 27 -1.476 -4.548 -3.169 1.00 0.00 N ATOM 364 CA CYS A 27 -0.773 -5.827 -3.254 1.00 0.00 C ATOM 365 C CYS A 27 0.102 -5.816 -4.514 1.00 0.00 C ATOM 366 O CYS A 27 -0.406 -5.863 -5.640 1.00 0.00 O ATOM 367 CB CYS A 27 -1.776 -6.978 -3.224 1.00 0.00 C ATOM 368 SG CYS A 27 -1.009 -8.590 -2.938 1.00 0.00 S ATOM 0 H CYS A 27 -2.403 -4.552 -3.595 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.118 -5.975 -2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.511 -6.790 -2.442 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.317 -7.004 -4.170 1.00 0.00 H new ATOM 373 N ARG A 28 1.414 -5.645 -4.323 1.00 0.00 N ATOM 374 CA ARG A 28 2.423 -5.517 -5.380 1.00 0.00 C ATOM 375 C ARG A 28 2.561 -6.828 -6.173 1.00 0.00 C ATOM 376 O ARG A 28 2.082 -7.888 -5.764 1.00 0.00 O ATOM 377 CB ARG A 28 3.770 -5.123 -4.734 1.00 0.00 C ATOM 378 CG ARG A 28 3.769 -3.789 -3.966 1.00 0.00 C ATOM 379 CD ARG A 28 3.635 -2.560 -4.872 1.00 0.00 C ATOM 380 NE ARG A 28 4.813 -2.392 -5.750 1.00 0.00 N ATOM 381 CZ ARG A 28 4.865 -2.383 -7.070 1.00 0.00 C ATOM 382 NH1 ARG A 28 3.804 -2.492 -7.819 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.010 -2.268 -7.678 1.00 0.00 N ATOM 0 H ARG A 28 1.819 -5.590 -3.389 1.00 0.00 H new ATOM 0 HA ARG A 28 2.114 -4.744 -6.084 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.071 -5.916 -4.050 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.527 -5.072 -5.516 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.948 -3.793 -3.249 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.693 -3.709 -3.393 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.737 -2.655 -5.483 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.509 -1.668 -4.258 1.00 0.00 H new ATOM 0 HE ARG A 28 5.705 -2.266 -5.272 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.884 -2.589 -7.389 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.894 -2.480 -8.835 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.870 -2.185 -7.135 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.048 -2.261 -8.697 1.00 0.00 H new ATOM 397 N GLY A 29 3.284 -6.770 -7.290 1.00 0.00 N ATOM 398 CA GLY A 29 3.474 -7.892 -8.225 1.00 0.00 C ATOM 399 C GLY A 29 4.303 -9.054 -7.656 1.00 0.00 C ATOM 400 O GLY A 29 4.246 -10.173 -8.172 1.00 0.00 O ATOM 0 H GLY A 29 3.769 -5.922 -7.583 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.496 -8.270 -8.524 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.961 -7.520 -9.126 1.00 0.00 H new ATOM 404 N ASN A 30 5.044 -8.804 -6.572 1.00 0.00 N ATOM 405 CA ASN A 30 5.777 -9.809 -5.790 1.00 0.00 C ATOM 406 C ASN A 30 4.897 -10.621 -4.805 1.00 0.00 C ATOM 407 O ASN A 30 5.389 -11.576 -4.198 1.00 0.00 O ATOM 408 CB ASN A 30 6.956 -9.114 -5.074 1.00 0.00 C ATOM 409 CG ASN A 30 6.552 -8.056 -4.056 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.430 -7.999 -3.578 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.452 -7.167 -3.705 1.00 0.00 N ATOM 0 H ASN A 30 5.155 -7.861 -6.200 1.00 0.00 H new ATOM 0 HA ASN A 30 6.150 -10.560 -6.487 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.555 -9.873 -4.570 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.596 -8.650 -5.825 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.212 -6.435 -3.037 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.391 -7.209 -4.100 1.00 0.00 H new ATOM 418 N GLY A 31 3.612 -10.275 -4.640 1.00 0.00 N ATOM 419 CA GLY A 31 2.670 -10.960 -3.742 1.00 0.00 C ATOM 420 C GLY A 31 2.656 -10.447 -2.292 1.00 0.00 C ATOM 421 O GLY A 31 2.178 -11.155 -1.405 1.00 0.00 O ATOM 0 H GLY A 31 3.189 -9.493 -5.139 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.665 -10.864 -4.154 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.910 -12.023 -3.732 1.00 0.00 H new ATOM 425 N TYR A 32 3.181 -9.246 -2.032 1.00 0.00 N ATOM 426 CA TYR A 32 3.219 -8.590 -0.718 1.00 0.00 C ATOM 427 C TYR A 32 2.714 -7.136 -0.786 1.00 0.00 C ATOM 428 O TYR A 32 2.648 -6.525 -1.854 1.00 0.00 O ATOM 429 CB TYR A 32 4.657 -8.611 -0.181 1.00 0.00 C ATOM 430 CG TYR A 32 5.177 -9.935 0.347 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.605 -10.949 -0.532 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.322 -10.115 1.735 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.162 -12.140 -0.023 1.00 0.00 C ATOM 434 CE2 TYR A 32 5.912 -11.284 2.252 1.00 0.00 C ATOM 435 CZ TYR A 32 6.324 -12.307 1.369 1.00 0.00 C ATOM 436 OH TYR A 32 6.879 -13.453 1.854 1.00 0.00 O ATOM 0 H TYR A 32 3.610 -8.678 -2.762 1.00 0.00 H new ATOM 0 HA TYR A 32 2.557 -9.139 -0.049 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.321 -8.281 -0.979 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.730 -7.875 0.620 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.506 -10.814 -1.599 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.977 -9.347 2.412 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.465 -12.926 -0.699 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.049 -11.398 3.317 1.00 0.00 H new ATOM 0 HH TYR A 32 6.920 -13.408 2.832 1.00 0.00 H new ATOM 446 N CYS A 33 2.351 -6.570 0.368 1.00 0.00 N ATOM 447 CA CYS A 33 1.891 -5.185 0.472 1.00 0.00 C ATOM 448 C CYS A 33 3.011 -4.162 0.189 1.00 0.00 C ATOM 449 O CYS A 33 4.173 -4.365 0.560 1.00 0.00 O ATOM 450 CB CYS A 33 1.295 -4.972 1.868 1.00 0.00 C ATOM 451 SG CYS A 33 -0.208 -5.941 2.181 1.00 0.00 S ATOM 0 H CYS A 33 2.368 -7.063 1.261 1.00 0.00 H new ATOM 0 HA CYS A 33 1.132 -5.016 -0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.045 -5.231 2.616 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.067 -3.914 1.998 1.00 0.00 H new ATOM 456 N GLY A 34 2.660 -3.026 -0.420 1.00 0.00 N ATOM 457 CA GLY A 34 3.566 -1.895 -0.665 1.00 0.00 C ATOM 458 C GLY A 34 2.834 -0.667 -1.214 1.00 0.00 C ATOM 459 O GLY A 34 1.655 -0.754 -1.548 1.00 0.00 O ATOM 0 H GLY A 34 1.715 -2.861 -0.766 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.069 -1.629 0.264 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.339 -2.199 -1.371 1.00 0.00 H new TER 463 GLY A 34