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+ -92:sc= 0.00341 (180deg=-0.00907) USER MOD Single : A 1 SER OG : rot 180:sc= 0.228 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+ -169:sc= 1.12 (180deg=1.04) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.477 0.944 -0.954 1.00 0.00 N ATOM 2 CA SER A 1 2.911 2.143 -1.608 1.00 0.00 C ATOM 3 C SER A 1 2.637 1.919 -3.106 1.00 0.00 C ATOM 4 O SER A 1 3.328 1.125 -3.753 1.00 0.00 O ATOM 5 CB SER A 1 3.866 3.330 -1.450 1.00 0.00 C ATOM 6 OG SER A 1 4.089 3.603 -0.077 1.00 0.00 O ATOM 0 H1 SER A 1 2.707 0.368 -0.559 1.00 0.00 H new ATOM 0 H3 SER A 1 4.118 1.236 -0.189 1.00 0.00 H new ATOM 0 HA SER A 1 1.960 2.351 -1.117 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.813 3.111 -1.943 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.448 4.210 -1.939 1.00 0.00 H new ATOM 0 HG SER A 1 4.702 4.363 0.010 1.00 0.00 H new ATOM 12 N GLY A 2 1.657 2.627 -3.680 1.00 0.00 N ATOM 13 CA GLY A 2 1.239 2.465 -5.085 1.00 0.00 C ATOM 14 C GLY A 2 1.551 3.659 -5.993 1.00 0.00 C ATOM 15 O GLY A 2 1.970 4.728 -5.541 1.00 0.00 O ATOM 0 H GLY A 2 1.123 3.338 -3.179 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.726 1.579 -5.494 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.165 2.279 -5.110 1.00 0.00 H new ATOM 19 N SER A 3 1.318 3.475 -7.296 1.00 0.00 N ATOM 20 CA SER A 3 1.589 4.449 -8.373 1.00 0.00 C ATOM 21 C SER A 3 0.769 5.748 -8.294 1.00 0.00 C ATOM 22 O SER A 3 1.139 6.750 -8.913 1.00 0.00 O ATOM 23 CB SER A 3 1.368 3.780 -9.735 1.00 0.00 C ATOM 24 OG SER A 3 0.050 3.257 -9.836 1.00 0.00 O ATOM 0 H SER A 3 0.918 2.607 -7.651 1.00 0.00 H new ATOM 0 HA SER A 3 2.628 4.752 -8.243 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.538 4.504 -10.532 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.093 2.978 -9.873 1.00 0.00 H new ATOM 0 HG SER A 3 -0.069 2.837 -10.713 1.00 0.00 H new ATOM 30 N ASP A 4 -0.301 5.775 -7.495 1.00 0.00 N ATOM 31 CA ASP A 4 -1.072 6.979 -7.145 1.00 0.00 C ATOM 32 C ASP A 4 -0.265 8.011 -6.323 1.00 0.00 C ATOM 33 O ASP A 4 -0.634 9.185 -6.257 1.00 0.00 O ATOM 34 CB ASP A 4 -2.323 6.527 -6.371 1.00 0.00 C ATOM 35 CG ASP A 4 -3.293 7.684 -6.078 1.00 0.00 C ATOM 36 OD1 ASP A 4 -3.902 8.223 -7.035 1.00 0.00 O ATOM 37 OD2 ASP A 4 -3.482 8.029 -4.887 1.00 0.00 O ATOM 0 H ASP A 4 -0.670 4.931 -7.057 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.341 7.494 -8.067 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.843 5.760 -6.945 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.017 6.069 -5.431 1.00 0.00 H new ATOM 42 N GLY A 5 0.849 7.592 -5.705 1.00 0.00 N ATOM 43 CA GLY A 5 1.712 8.426 -4.854 1.00 0.00 C ATOM 44 C GLY A 5 1.287 8.487 -3.379 1.00 0.00 C ATOM 45 O GLY A 5 1.926 9.180 -2.584 1.00 0.00 O ATOM 0 H GLY A 5 1.185 6.632 -5.786 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.732 8.045 -4.909 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.727 9.439 -5.256 1.00 0.00 H new ATOM 49 N GLY A 6 0.228 7.763 -2.997 1.00 0.00 N ATOM 50 CA GLY A 6 -0.248 7.609 -1.619 1.00 0.00 C ATOM 51 C GLY A 6 0.787 6.914 -0.728 1.00 0.00 C ATOM 52 O GLY A 6 1.113 5.743 -0.949 1.00 0.00 O ATOM 0 H GLY A 6 -0.343 7.248 -3.667 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.483 8.590 -1.205 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.173 7.033 -1.617 1.00 0.00 H new ATOM 56 N VAL A 7 1.362 7.650 0.229 1.00 0.00 N ATOM 57 CA VAL A 7 2.411 7.169 1.144 1.00 0.00 C ATOM 58 C VAL A 7 1.865 6.121 2.109 1.00 0.00 C ATOM 59 O VAL A 7 1.231 6.456 3.113 1.00 0.00 O ATOM 60 CB VAL A 7 3.063 8.313 1.952 1.00 0.00 C ATOM 61 CG1 VAL A 7 4.225 7.810 2.825 1.00 0.00 C ATOM 62 CG2 VAL A 7 3.642 9.386 1.014 1.00 0.00 C ATOM 0 H VAL A 7 1.106 8.623 0.396 1.00 0.00 H new ATOM 0 HA VAL A 7 3.177 6.720 0.512 1.00 0.00 H new ATOM 0 HB VAL A 7 2.273 8.725 2.581 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.655 8.647 3.376 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.855 7.064 3.528 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.990 7.362 2.190 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.095 10.181 1.606 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.398 8.937 0.370 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.843 9.802 0.400 1.00 0.00 H new ATOM 72 N CYS A 8 2.098 4.844 1.814 1.00 0.00 N ATOM 73 CA CYS A 8 1.877 3.787 2.789 1.00 0.00 C ATOM 74 C CYS A 8 3.111 3.701 3.723 1.00 0.00 C ATOM 75 O CYS A 8 4.237 3.821 3.237 1.00 0.00 O ATOM 76 CB CYS A 8 1.646 2.456 2.073 1.00 0.00 C ATOM 77 SG CYS A 8 0.992 1.197 3.196 1.00 0.00 S ATOM 0 H CYS A 8 2.439 4.520 0.909 1.00 0.00 H new ATOM 0 HA CYS A 8 0.991 4.009 3.385 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.951 2.603 1.247 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.584 2.107 1.642 1.00 0.00 H new ATOM 82 N PRO A 9 2.944 3.455 5.036 1.00 0.00 N ATOM 83 CA PRO A 9 3.992 3.130 6.025 1.00 0.00 C ATOM 84 C PRO A 9 5.009 1.996 5.723 1.00 0.00 C ATOM 85 O PRO A 9 5.725 1.568 6.633 1.00 0.00 O ATOM 86 CB PRO A 9 3.208 2.838 7.311 1.00 0.00 C ATOM 87 CG PRO A 9 2.030 3.805 7.221 1.00 0.00 C ATOM 88 CD PRO A 9 1.714 3.822 5.726 1.00 0.00 C ATOM 0 HA PRO A 9 4.676 3.978 6.056 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.876 1.801 7.355 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.811 3.018 8.201 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.179 3.461 7.810 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.293 4.797 7.590 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.914 3.120 5.491 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.374 4.809 5.413 1.00 0.00 H new ATOM 96 N LYS A 10 5.110 1.506 4.478 1.00 0.00 N ATOM 97 CA LYS A 10 6.087 0.524 3.951 1.00 0.00 C ATOM 98 C LYS A 10 6.228 -0.758 4.790 1.00 0.00 C ATOM 99 O LYS A 10 7.329 -1.246 5.055 1.00 0.00 O ATOM 100 CB LYS A 10 7.438 1.213 3.655 1.00 0.00 C ATOM 101 CG LYS A 10 7.315 2.385 2.664 1.00 0.00 C ATOM 102 CD LYS A 10 8.678 2.953 2.239 1.00 0.00 C ATOM 103 CE LYS A 10 9.401 3.635 3.409 1.00 0.00 C ATOM 104 NZ LYS A 10 10.690 4.236 2.979 1.00 0.00 N ATOM 0 H LYS A 10 4.461 1.806 3.751 1.00 0.00 H new ATOM 0 HA LYS A 10 5.679 0.158 3.009 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.865 1.578 4.589 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.134 0.477 3.253 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.774 2.051 1.779 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.722 3.178 3.119 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.300 2.149 1.846 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.537 3.671 1.431 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.761 4.409 3.832 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.584 2.907 4.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.151 4.688 3.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.310 3.493 2.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.512 4.949 2.243 1.00 0.00 H new ATOM 118 N ILE A 11 5.084 -1.323 5.164 1.00 0.00 N ATOM 119 CA ILE A 11 4.950 -2.650 5.778 1.00 0.00 C ATOM 120 C ILE A 11 5.032 -3.741 4.697 1.00 0.00 C ATOM 121 O ILE A 11 4.612 -3.532 3.557 1.00 0.00 O ATOM 122 CB ILE A 11 3.641 -2.740 6.603 1.00 0.00 C ATOM 123 CG1 ILE A 11 2.341 -2.502 5.791 1.00 0.00 C ATOM 124 CG2 ILE A 11 3.707 -1.739 7.772 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.672 -3.808 5.353 1.00 0.00 C ATOM 0 H ILE A 11 4.186 -0.854 5.045 1.00 0.00 H new ATOM 0 HA ILE A 11 5.775 -2.811 6.472 1.00 0.00 H new ATOM 0 HB ILE A 11 3.582 -3.769 6.958 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.641 -1.924 6.394 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.572 -1.903 4.910 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.788 -1.799 8.355 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.558 -1.980 8.410 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.822 -0.729 7.380 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.767 -3.582 4.789 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.359 -4.376 4.725 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.413 -4.397 6.233 1.00 0.00 H new ATOM 137 N LEU A 12 5.582 -4.906 5.056 1.00 0.00 N ATOM 138 CA LEU A 12 5.769 -6.052 4.150 1.00 0.00 C ATOM 139 C LEU A 12 4.438 -6.737 3.812 1.00 0.00 C ATOM 140 O LEU A 12 4.001 -6.673 2.667 1.00 0.00 O ATOM 141 CB LEU A 12 6.783 -7.060 4.739 1.00 0.00 C ATOM 142 CG LEU A 12 8.236 -6.546 4.793 1.00 0.00 C ATOM 143 CD1 LEU A 12 9.108 -7.565 5.529 1.00 0.00 C ATOM 144 CD2 LEU A 12 8.836 -6.333 3.400 1.00 0.00 C ATOM 0 H LEU A 12 5.917 -5.085 6.002 1.00 0.00 H new ATOM 0 HA LEU A 12 6.177 -5.666 3.216 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.467 -7.327 5.748 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.756 -7.973 4.145 1.00 0.00 H new ATOM 0 HG LEU A 12 8.214 -5.587 5.310 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.136 -7.204 5.568 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.732 -7.701 6.543 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.079 -8.518 5.001 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.860 -5.971 3.496 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.835 -7.277 2.855 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.241 -5.599 2.856 1.00 0.00 H new ATOM 156 N LYS A 13 3.821 -7.396 4.803 1.00 0.00 N ATOM 157 CA LYS A 13 2.544 -8.137 4.795 1.00 0.00 C ATOM 158 C LYS A 13 2.212 -8.854 3.473 1.00 0.00 C ATOM 159 O LYS A 13 1.664 -8.255 2.545 1.00 0.00 O ATOM 160 CB LYS A 13 1.425 -7.178 5.232 1.00 0.00 C ATOM 161 CG LYS A 13 0.123 -7.900 5.598 1.00 0.00 C ATOM 162 CD LYS A 13 -0.979 -6.883 5.922 1.00 0.00 C ATOM 163 CE LYS A 13 -2.166 -7.613 6.552 1.00 0.00 C ATOM 164 NZ LYS A 13 -3.335 -6.717 6.733 1.00 0.00 N ATOM 0 H LYS A 13 4.246 -7.429 5.729 1.00 0.00 H new ATOM 0 HA LYS A 13 2.642 -8.960 5.503 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.766 -6.599 6.090 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.227 -6.470 4.428 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.192 -8.536 4.771 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.290 -8.551 6.456 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.600 -6.123 6.605 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.293 -6.368 5.014 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.449 -8.456 5.922 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.869 -8.022 7.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.047 -7.190 7.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.029 -5.837 7.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.749 -6.495 5.805 1.00 0.00 H new ATOM 178 N LYS A 14 2.507 -10.156 3.385 1.00 0.00 N ATOM 179 CA LYS A 14 2.096 -10.982 2.240 1.00 0.00 C ATOM 180 C LYS A 14 0.580 -10.905 2.009 1.00 0.00 C ATOM 181 O LYS A 14 -0.210 -10.938 2.956 1.00 0.00 O ATOM 182 CB LYS A 14 2.594 -12.432 2.353 1.00 0.00 C ATOM 183 CG LYS A 14 2.052 -13.215 3.561 1.00 0.00 C ATOM 184 CD LYS A 14 2.667 -14.620 3.617 1.00 0.00 C ATOM 185 CE LYS A 14 2.121 -15.385 4.828 1.00 0.00 C ATOM 186 NZ LYS A 14 2.701 -16.750 4.918 1.00 0.00 N ATOM 0 H LYS A 14 3.032 -10.664 4.097 1.00 0.00 H new ATOM 0 HA LYS A 14 2.579 -10.565 1.357 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.322 -12.965 1.442 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.683 -12.423 2.404 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.279 -12.676 4.481 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.967 -13.290 3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.437 -15.163 2.700 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.753 -14.548 3.682 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.346 -14.832 5.740 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.036 -15.454 4.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.310 -17.239 5.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.465 -17.285 4.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.735 -16.683 5.011 1.00 0.00 H new ATOM 200 N CYS A 15 0.192 -10.770 0.749 1.00 0.00 N ATOM 201 CA CYS A 15 -1.182 -10.486 0.313 1.00 0.00 C ATOM 202 C CYS A 15 -1.602 -11.225 -0.970 1.00 0.00 C ATOM 203 O CYS A 15 -0.775 -11.748 -1.722 1.00 0.00 O ATOM 204 CB CYS A 15 -1.327 -8.964 0.138 1.00 0.00 C ATOM 205 SG CYS A 15 -0.167 -8.228 -1.043 1.00 0.00 S ATOM 0 H CYS A 15 0.843 -10.857 -0.031 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.855 -10.860 1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.344 -8.744 -0.186 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.191 -8.485 1.108 1.00 0.00 H new ATOM 210 N ARG A 16 -2.918 -11.232 -1.226 1.00 0.00 N ATOM 211 CA ARG A 16 -3.596 -11.879 -2.370 1.00 0.00 C ATOM 212 C ARG A 16 -4.307 -10.872 -3.290 1.00 0.00 C ATOM 213 O ARG A 16 -4.634 -11.198 -4.433 1.00 0.00 O ATOM 214 CB ARG A 16 -4.654 -12.854 -1.816 1.00 0.00 C ATOM 215 CG ARG A 16 -4.127 -13.901 -0.812 1.00 0.00 C ATOM 216 CD ARG A 16 -5.252 -14.439 0.081 1.00 0.00 C ATOM 217 NE ARG A 16 -5.782 -13.396 0.986 1.00 0.00 N ATOM 218 CZ ARG A 16 -6.688 -13.549 1.931 1.00 0.00 C ATOM 219 NH1 ARG A 16 -7.215 -14.709 2.211 1.00 0.00 N ATOM 220 NH2 ARG A 16 -7.094 -12.529 2.626 1.00 0.00 N ATOM 0 H ARG A 16 -3.579 -10.761 -0.608 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.834 -12.387 -2.961 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.440 -12.274 -1.332 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.115 -13.378 -2.653 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.665 -14.726 -1.354 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.351 -13.453 -0.191 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.059 -14.823 -0.543 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.879 -15.276 0.671 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.405 -12.456 0.866 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.928 -15.538 1.691 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.914 -14.787 2.950 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.711 -11.602 2.442 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.795 -12.656 3.356 1.00 0.00 H new ATOM 234 N ARG A 17 -4.574 -9.672 -2.767 1.00 0.00 N ATOM 235 CA ARG A 17 -5.425 -8.592 -3.310 1.00 0.00 C ATOM 236 C ARG A 17 -5.059 -7.267 -2.637 1.00 0.00 C ATOM 237 O ARG A 17 -4.473 -7.273 -1.558 1.00 0.00 O ATOM 238 CB ARG A 17 -6.911 -8.946 -3.046 1.00 0.00 C ATOM 239 CG ARG A 17 -7.183 -9.180 -1.549 1.00 0.00 C ATOM 240 CD ARG A 17 -8.628 -9.512 -1.182 1.00 0.00 C ATOM 241 NE ARG A 17 -8.687 -9.639 0.285 1.00 0.00 N ATOM 242 CZ ARG A 17 -9.684 -9.463 1.120 1.00 0.00 C ATOM 243 NH1 ARG A 17 -10.910 -9.252 0.730 1.00 0.00 N ATOM 244 NH2 ARG A 17 -9.425 -9.488 2.393 1.00 0.00 N ATOM 0 H ARG A 17 -4.167 -9.400 -1.872 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.267 -8.490 -4.384 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.547 -8.139 -3.410 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.177 -9.841 -3.609 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.544 -9.994 -1.205 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.884 -8.287 -1.000 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.302 -8.729 -1.528 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.943 -10.439 -1.661 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.807 -9.908 0.724 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.130 -9.218 -0.265 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.649 -9.121 1.420 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.470 -9.641 2.716 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.177 -9.355 3.069 1.00 0.00 H new ATOM 258 N ASP A 18 -5.455 -6.127 -3.199 1.00 0.00 N ATOM 259 CA ASP A 18 -5.155 -4.810 -2.603 1.00 0.00 C ATOM 260 C ASP A 18 -5.884 -4.584 -1.265 1.00 0.00 C ATOM 261 O ASP A 18 -5.389 -3.862 -0.397 1.00 0.00 O ATOM 262 CB ASP A 18 -5.508 -3.685 -3.587 1.00 0.00 C ATOM 263 CG ASP A 18 -4.765 -3.830 -4.922 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.521 -3.692 -4.921 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.422 -4.089 -5.958 1.00 0.00 O ATOM 0 H ASP A 18 -5.986 -6.080 -4.069 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.085 -4.795 -2.395 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.583 -3.687 -3.769 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.263 -2.722 -3.139 1.00 0.00 H new ATOM 270 N SER A 19 -7.033 -5.241 -1.069 1.00 0.00 N ATOM 271 CA SER A 19 -7.872 -5.156 0.139 1.00 0.00 C ATOM 272 C SER A 19 -7.254 -5.841 1.367 1.00 0.00 C ATOM 273 O SER A 19 -7.681 -5.595 2.496 1.00 0.00 O ATOM 274 CB SER A 19 -9.246 -5.789 -0.125 1.00 0.00 C ATOM 275 OG SER A 19 -9.839 -5.283 -1.314 1.00 0.00 O ATOM 0 H SER A 19 -7.421 -5.871 -1.771 1.00 0.00 H new ATOM 0 HA SER A 19 -7.962 -4.093 0.362 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.139 -6.871 -0.204 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.905 -5.595 0.721 1.00 0.00 H new ATOM 0 HG SER A 19 -10.711 -5.709 -1.452 1.00 0.00 H new ATOM 281 N ASP A 20 -6.235 -6.683 1.166 1.00 0.00 N ATOM 282 CA ASP A 20 -5.412 -7.258 2.243 1.00 0.00 C ATOM 283 C ASP A 20 -4.465 -6.220 2.876 1.00 0.00 C ATOM 284 O ASP A 20 -4.035 -6.393 4.019 1.00 0.00 O ATOM 285 CB ASP A 20 -4.582 -8.431 1.690 1.00 0.00 C ATOM 286 CG ASP A 20 -5.356 -9.741 1.507 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.494 -9.888 2.017 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.819 -10.658 0.846 1.00 0.00 O ATOM 0 H ASP A 20 -5.952 -6.991 0.236 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.092 -7.604 3.021 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.161 -8.137 0.728 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.744 -8.612 2.363 1.00 0.00 H new ATOM 293 N CYS A 21 -4.139 -5.138 2.160 1.00 0.00 N ATOM 294 CA CYS A 21 -3.167 -4.130 2.582 1.00 0.00 C ATOM 295 C CYS A 21 -3.825 -2.923 3.296 1.00 0.00 C ATOM 296 O CYS A 21 -4.981 -2.589 3.012 1.00 0.00 O ATOM 297 CB CYS A 21 -2.377 -3.688 1.344 1.00 0.00 C ATOM 298 SG CYS A 21 -1.497 -5.029 0.500 1.00 0.00 S ATOM 0 H CYS A 21 -4.555 -4.937 1.251 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.498 -4.570 3.321 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.063 -3.219 0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.656 -2.927 1.641 1.00 0.00 H new ATOM 303 N PRO A 22 -3.106 -2.246 4.218 1.00 0.00 N ATOM 304 CA PRO A 22 -3.635 -1.113 4.982 1.00 0.00 C ATOM 305 C PRO A 22 -3.643 0.204 4.185 1.00 0.00 C ATOM 306 O PRO A 22 -2.887 0.371 3.225 1.00 0.00 O ATOM 307 CB PRO A 22 -2.713 -1.007 6.202 1.00 0.00 C ATOM 308 CG PRO A 22 -1.364 -1.469 5.655 1.00 0.00 C ATOM 309 CD PRO A 22 -1.755 -2.561 4.661 1.00 0.00 C ATOM 0 HA PRO A 22 -4.679 -1.278 5.247 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.666 0.013 6.584 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.054 -1.639 7.022 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.825 -0.655 5.170 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.718 -1.854 6.444 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.065 -2.584 3.818 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.719 -3.544 5.130 1.00 0.00 H new ATOM 317 N GLY A 23 -4.455 1.162 4.648 1.00 0.00 N ATOM 318 CA GLY A 23 -4.598 2.551 4.183 1.00 0.00 C ATOM 319 C GLY A 23 -4.260 2.823 2.710 1.00 0.00 C ATOM 320 O GLY A 23 -5.092 2.610 1.825 1.00 0.00 O ATOM 0 H GLY A 23 -5.085 0.970 5.427 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.627 2.865 4.360 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.961 3.184 4.801 1.00 0.00 H new ATOM 324 N ALA A 24 -3.047 3.326 2.456 1.00 0.00 N ATOM 325 CA ALA A 24 -2.582 3.788 1.144 1.00 0.00 C ATOM 326 C ALA A 24 -1.775 2.744 0.336 1.00 0.00 C ATOM 327 O ALA A 24 -1.390 3.020 -0.803 1.00 0.00 O ATOM 328 CB ALA A 24 -1.772 5.071 1.368 1.00 0.00 C ATOM 0 H ALA A 24 -2.338 3.426 3.183 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.459 3.971 0.523 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.409 5.444 0.410 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.406 5.825 1.834 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.924 4.857 2.019 1.00 0.00 H new ATOM 334 N CYS A 25 -1.498 1.558 0.895 1.00 0.00 N ATOM 335 CA CYS A 25 -0.817 0.482 0.175 1.00 0.00 C ATOM 336 C CYS A 25 -1.676 -0.133 -0.953 1.00 0.00 C ATOM 337 O CYS A 25 -2.902 -0.014 -1.004 1.00 0.00 O ATOM 338 CB CYS A 25 -0.385 -0.641 1.140 1.00 0.00 C ATOM 339 SG CYS A 25 1.143 -0.491 2.104 1.00 0.00 S ATOM 0 H CYS A 25 -1.741 1.321 1.857 1.00 0.00 H new ATOM 0 HA CYS A 25 0.058 0.943 -0.283 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.200 -0.786 1.849 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.306 -1.556 0.553 1.00 0.00 H new ATOM 344 N ILE A 26 -0.982 -0.877 -1.809 1.00 0.00 N ATOM 345 CA ILE A 26 -1.459 -1.805 -2.840 1.00 0.00 C ATOM 346 C ILE A 26 -0.813 -3.173 -2.577 1.00 0.00 C ATOM 347 O ILE A 26 0.173 -3.257 -1.841 1.00 0.00 O ATOM 348 CB ILE A 26 -1.089 -1.306 -4.259 1.00 0.00 C ATOM 349 CG1 ILE A 26 0.433 -1.080 -4.431 1.00 0.00 C ATOM 350 CG2 ILE A 26 -1.876 -0.032 -4.606 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.916 -1.209 -5.879 1.00 0.00 C ATOM 0 H ILE A 26 0.037 -0.844 -1.800 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.546 -1.876 -2.794 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.369 -2.094 -4.958 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.688 -0.087 -4.060 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.970 -1.799 -3.813 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -1.603 0.303 -5.606 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.945 -0.244 -4.574 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.640 0.750 -3.884 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.992 -1.038 -5.920 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.693 -2.210 -6.249 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.407 -0.471 -6.499 1.00 0.00 H new ATOM 363 N CYS A 27 -1.310 -4.230 -3.210 1.00 0.00 N ATOM 364 CA CYS A 27 -0.664 -5.540 -3.234 1.00 0.00 C ATOM 365 C CYS A 27 0.130 -5.677 -4.542 1.00 0.00 C ATOM 366 O CYS A 27 -0.450 -5.780 -5.628 1.00 0.00 O ATOM 367 CB CYS A 27 -1.721 -6.631 -3.061 1.00 0.00 C ATOM 368 SG CYS A 27 -1.063 -8.307 -2.867 1.00 0.00 S ATOM 0 H CYS A 27 -2.187 -4.202 -3.730 1.00 0.00 H new ATOM 0 HA CYS A 27 0.041 -5.647 -2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.329 -6.392 -2.189 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.384 -6.615 -3.926 1.00 0.00 H new ATOM 373 N ARG A 28 1.464 -5.607 -4.449 1.00 0.00 N ATOM 374 CA ARG A 28 2.387 -5.732 -5.584 1.00 0.00 C ATOM 375 C ARG A 28 2.321 -7.140 -6.200 1.00 0.00 C ATOM 376 O ARG A 28 1.831 -8.096 -5.594 1.00 0.00 O ATOM 377 CB ARG A 28 3.824 -5.401 -5.129 1.00 0.00 C ATOM 378 CG ARG A 28 4.127 -3.903 -4.983 1.00 0.00 C ATOM 379 CD ARG A 28 3.700 -3.272 -3.655 1.00 0.00 C ATOM 380 NE ARG A 28 4.202 -1.885 -3.568 1.00 0.00 N ATOM 381 CZ ARG A 28 5.440 -1.494 -3.313 1.00 0.00 C ATOM 382 NH1 ARG A 28 6.391 -2.325 -2.995 1.00 0.00 N ATOM 383 NH2 ARG A 28 5.744 -0.234 -3.357 1.00 0.00 N ATOM 0 H ARG A 28 1.943 -5.458 -3.561 1.00 0.00 H new ATOM 0 HA ARG A 28 2.087 -5.021 -6.354 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.008 -5.889 -4.172 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.524 -5.830 -5.845 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.199 -3.753 -5.109 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.633 -3.369 -5.795 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.613 -3.280 -3.573 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.087 -3.860 -2.823 1.00 0.00 H new ATOM 0 HE ARG A 28 3.517 -1.145 -3.722 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.196 -3.324 -2.934 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.331 -1.977 -2.807 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.029 0.455 -3.588 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.698 0.068 -3.160 1.00 0.00 H new ATOM 397 N GLY A 29 2.886 -7.280 -7.399 1.00 0.00 N ATOM 398 CA GLY A 29 2.862 -8.510 -8.206 1.00 0.00 C ATOM 399 C GLY A 29 3.695 -9.663 -7.632 1.00 0.00 C ATOM 400 O GLY A 29 3.494 -10.822 -8.003 1.00 0.00 O ATOM 0 H GLY A 29 3.390 -6.519 -7.854 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.829 -8.841 -8.310 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.225 -8.280 -9.208 1.00 0.00 H new ATOM 404 N ASN A 30 4.603 -9.360 -6.697 1.00 0.00 N ATOM 405 CA ASN A 30 5.352 -10.340 -5.900 1.00 0.00 C ATOM 406 C ASN A 30 4.534 -10.971 -4.744 1.00 0.00 C ATOM 407 O ASN A 30 5.029 -11.884 -4.078 1.00 0.00 O ATOM 408 CB ASN A 30 6.649 -9.683 -5.384 1.00 0.00 C ATOM 409 CG ASN A 30 6.444 -8.734 -4.212 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.413 -8.099 -4.059 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.422 -8.607 -3.345 1.00 0.00 N ATOM 0 H ASN A 30 4.845 -8.396 -6.467 1.00 0.00 H new ATOM 0 HA ASN A 30 5.592 -11.177 -6.556 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.346 -10.466 -5.085 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.116 -9.136 -6.203 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.318 -7.980 -2.548 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.285 -9.136 -3.469 1.00 0.00 H new ATOM 418 N GLY A 31 3.303 -10.504 -4.494 1.00 0.00 N ATOM 419 CA GLY A 31 2.415 -11.021 -3.446 1.00 0.00 C ATOM 420 C GLY A 31 2.632 -10.402 -2.060 1.00 0.00 C ATOM 421 O GLY A 31 2.375 -11.067 -1.056 1.00 0.00 O ATOM 0 H GLY A 31 2.889 -9.739 -5.027 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.382 -10.850 -3.747 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.552 -12.100 -3.373 1.00 0.00 H new ATOM 425 N TYR A 32 3.107 -9.155 -1.981 1.00 0.00 N ATOM 426 CA TYR A 32 3.308 -8.392 -0.736 1.00 0.00 C ATOM 427 C TYR A 32 2.809 -6.940 -0.866 1.00 0.00 C ATOM 428 O TYR A 32 2.677 -6.406 -1.971 1.00 0.00 O ATOM 429 CB TYR A 32 4.800 -8.406 -0.379 1.00 0.00 C ATOM 430 CG TYR A 32 5.321 -9.672 0.276 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.773 -10.755 -0.501 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.415 -9.733 1.678 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.320 -11.894 0.125 1.00 0.00 C ATOM 434 CE2 TYR A 32 5.987 -10.850 2.310 1.00 0.00 C ATOM 435 CZ TYR A 32 6.436 -11.940 1.533 1.00 0.00 C ATOM 436 OH TYR A 32 6.975 -13.031 2.149 1.00 0.00 O ATOM 0 H TYR A 32 3.373 -8.626 -2.811 1.00 0.00 H new ATOM 0 HA TYR A 32 2.726 -8.864 0.055 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.372 -8.232 -1.290 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.000 -7.568 0.288 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.701 -10.714 -1.578 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.044 -8.913 2.275 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.650 -12.731 -0.472 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.083 -10.875 3.385 1.00 0.00 H new ATOM 0 HH TYR A 32 6.978 -12.891 3.119 1.00 0.00 H new ATOM 446 N CYS A 33 2.523 -6.287 0.261 1.00 0.00 N ATOM 447 CA CYS A 33 2.037 -4.908 0.296 1.00 0.00 C ATOM 448 C CYS A 33 3.149 -3.861 0.071 1.00 0.00 C ATOM 449 O CYS A 33 4.346 -4.136 0.201 1.00 0.00 O ATOM 450 CB CYS A 33 1.320 -4.663 1.632 1.00 0.00 C ATOM 451 SG CYS A 33 -0.165 -5.672 1.900 1.00 0.00 S ATOM 0 H CYS A 33 2.624 -6.706 1.186 1.00 0.00 H new ATOM 0 HA CYS A 33 1.342 -4.783 -0.535 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.022 -4.853 2.444 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.042 -3.611 1.691 1.00 0.00 H new ATOM 456 N GLY A 34 2.737 -2.629 -0.241 1.00 0.00 N ATOM 457 CA GLY A 34 3.589 -1.433 -0.288 1.00 0.00 C ATOM 458 C GLY A 34 2.877 -0.250 -0.952 1.00 0.00 C ATOM 459 O GLY A 34 1.780 -0.419 -1.479 1.00 0.00 O ATOM 0 H GLY A 34 1.765 -2.428 -0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.884 -1.157 0.725 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.504 -1.660 -0.836 1.00 0.00 H new TER 463 GLY A 34