USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 302 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 Set 1.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -123:sc= 0.106 (180deg=0) USER MOD Single : A 2 MET CE :methyl 160:sc= -0.188 (180deg=-0.858) USER MOD Single : A 5 THR OG1 : rot -140:sc= 0.0998 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 79:sc= 0.253 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0273 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.162 USER MOD Single : A 26 SER OG : rot 24:sc= 1.17 USER MOD Single : A 28 SER OG : rot 180:sc= -0.0915 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.157 X(o=-0.16,f=-0.033) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 20.675 13.183 -7.323 1.00 0.00 N ATOM 2 CA ALA A 1 19.468 12.318 -7.266 1.00 0.00 C ATOM 3 C ALA A 1 18.357 12.981 -6.460 1.00 0.00 C ATOM 4 O ALA A 1 18.545 14.057 -5.892 1.00 0.00 O ATOM 5 CB ALA A 1 19.819 10.964 -6.667 1.00 0.00 C ATOM 0 H1 ALA A 1 20.921 13.370 -8.316 1.00 0.00 H new ATOM 0 H2 ALA A 1 20.481 14.083 -6.839 1.00 0.00 H new ATOM 0 H3 ALA A 1 21.469 12.702 -6.854 1.00 0.00 H new ATOM 0 HA ALA A 1 19.106 12.172 -8.284 1.00 0.00 H new ATOM 0 HB1 ALA A 1 18.926 10.340 -6.631 1.00 0.00 H new ATOM 0 HB2 ALA A 1 20.576 10.479 -7.283 1.00 0.00 H new ATOM 0 HB3 ALA A 1 20.206 11.102 -5.658 1.00 0.00 H new ATOM 13 N MET A 2 17.198 12.332 -6.414 1.00 0.00 N ATOM 14 CA MET A 2 16.055 12.858 -5.677 1.00 0.00 C ATOM 15 C MET A 2 15.456 11.791 -4.767 1.00 0.00 C ATOM 16 O MET A 2 15.957 10.669 -4.696 1.00 0.00 O ATOM 17 CB MET A 2 14.990 13.374 -6.647 1.00 0.00 C ATOM 18 CG MET A 2 14.552 12.343 -7.674 1.00 0.00 C ATOM 19 SD MET A 2 13.278 12.969 -8.786 1.00 0.00 S ATOM 20 CE MET A 2 14.123 14.369 -9.515 1.00 0.00 C ATOM 0 H MET A 2 17.026 11.441 -6.879 1.00 0.00 H new ATOM 0 HA MET A 2 16.403 13.684 -5.057 1.00 0.00 H new ATOM 0 HB2 MET A 2 14.120 13.700 -6.078 1.00 0.00 H new ATOM 0 HB3 MET A 2 15.378 14.250 -7.167 1.00 0.00 H new ATOM 0 HG2 MET A 2 15.416 12.028 -8.259 1.00 0.00 H new ATOM 0 HG3 MET A 2 14.177 11.459 -7.159 1.00 0.00 H new ATOM 0 HE1 MET A 2 13.634 14.642 -10.450 1.00 0.00 H new ATOM 0 HE2 MET A 2 14.088 15.214 -8.827 1.00 0.00 H new ATOM 0 HE3 MET A 2 15.162 14.105 -9.712 1.00 0.00 H new ATOM 30 N ASP A 3 14.381 12.149 -4.072 1.00 0.00 N ATOM 31 CA ASP A 3 13.713 11.222 -3.166 1.00 0.00 C ATOM 32 C ASP A 3 12.619 10.446 -3.891 1.00 0.00 C ATOM 33 O ASP A 3 12.036 10.933 -4.860 1.00 0.00 O ATOM 34 CB ASP A 3 13.117 11.978 -1.978 1.00 0.00 C ATOM 35 CG ASP A 3 14.104 12.136 -0.839 1.00 0.00 C ATOM 36 OD1 ASP A 3 15.083 11.363 -0.790 1.00 0.00 O ATOM 37 OD2 ASP A 3 13.899 13.035 0.005 1.00 0.00 O ATOM 0 H ASP A 3 13.954 13.074 -4.119 1.00 0.00 H new ATOM 0 HA ASP A 3 14.455 10.512 -2.800 1.00 0.00 H new ATOM 0 HB2 ASP A 3 12.786 12.963 -2.307 1.00 0.00 H new ATOM 0 HB3 ASP A 3 12.235 11.448 -1.619 1.00 0.00 H new ATOM 42 N CYS A 4 12.344 9.235 -3.416 1.00 0.00 N ATOM 43 CA CYS A 4 11.319 8.392 -4.019 1.00 0.00 C ATOM 44 C CYS A 4 10.736 7.426 -2.993 1.00 0.00 C ATOM 45 O CYS A 4 11.458 6.625 -2.400 1.00 0.00 O ATOM 46 CB CYS A 4 11.901 7.610 -5.199 1.00 0.00 C ATOM 47 SG CYS A 4 10.688 7.214 -6.500 1.00 0.00 S ATOM 0 H CYS A 4 12.817 8.816 -2.615 1.00 0.00 H new ATOM 0 HA CYS A 4 10.519 9.038 -4.379 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.714 8.188 -5.639 1.00 0.00 H new ATOM 0 HB3 CYS A 4 12.335 6.682 -4.827 1.00 0.00 H new ATOM 52 N THR A 5 9.425 7.508 -2.789 1.00 0.00 N ATOM 53 CA THR A 5 8.745 6.641 -1.834 1.00 0.00 C ATOM 54 C THR A 5 8.916 5.174 -2.213 1.00 0.00 C ATOM 55 O THR A 5 9.104 4.843 -3.384 1.00 0.00 O ATOM 56 CB THR A 5 7.258 6.991 -1.765 1.00 0.00 C ATOM 57 OG1 THR A 5 7.041 8.337 -2.150 1.00 0.00 O ATOM 58 CG2 THR A 5 6.662 6.806 -0.386 1.00 0.00 C ATOM 0 H THR A 5 8.813 8.166 -3.272 1.00 0.00 H new ATOM 0 HA THR A 5 9.195 6.799 -0.854 1.00 0.00 H new ATOM 0 HB THR A 5 6.767 6.300 -2.450 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.362 8.738 -1.569 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.605 7.072 -0.408 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.768 5.765 -0.080 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.183 7.448 0.325 1.00 0.00 H new ATOM 66 N THR A 6 8.851 4.298 -1.215 1.00 0.00 N ATOM 67 CA THR A 6 8.999 2.866 -1.444 1.00 0.00 C ATOM 68 C THR A 6 8.044 2.072 -0.560 1.00 0.00 C ATOM 69 O THR A 6 7.386 2.629 0.319 1.00 0.00 O ATOM 70 CB THR A 6 10.441 2.432 -1.175 1.00 0.00 C ATOM 71 OG1 THR A 6 11.029 3.240 -0.172 1.00 0.00 O ATOM 72 CG2 THR A 6 11.326 2.504 -2.401 1.00 0.00 C ATOM 0 H THR A 6 8.697 4.555 -0.240 1.00 0.00 H new ATOM 0 HA THR A 6 8.754 2.663 -2.486 1.00 0.00 H new ATOM 0 HB THR A 6 10.375 1.392 -0.855 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.950 2.946 -0.013 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.335 2.183 -2.141 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.926 1.851 -3.177 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.355 3.530 -2.769 1.00 0.00 H new ATOM 80 N GLY A 7 7.972 0.766 -0.799 1.00 0.00 N ATOM 81 CA GLY A 7 7.094 -0.084 -0.016 1.00 0.00 C ATOM 82 C GLY A 7 6.382 -1.121 -0.864 1.00 0.00 C ATOM 83 O GLY A 7 6.653 -1.239 -2.059 1.00 0.00 O ATOM 0 H GLY A 7 8.506 0.282 -1.521 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.675 -0.588 0.756 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.355 0.534 0.493 1.00 0.00 H new ATOM 87 N PRO A 8 5.458 -1.895 -0.269 1.00 0.00 N ATOM 88 CA PRO A 8 4.710 -2.929 -0.992 1.00 0.00 C ATOM 89 C PRO A 8 3.719 -2.335 -1.988 1.00 0.00 C ATOM 90 O PRO A 8 3.467 -2.912 -3.046 1.00 0.00 O ATOM 91 CB PRO A 8 3.969 -3.675 0.119 1.00 0.00 C ATOM 92 CG PRO A 8 3.839 -2.682 1.222 1.00 0.00 C ATOM 93 CD PRO A 8 5.072 -1.823 1.152 1.00 0.00 C ATOM 0 HA PRO A 8 5.365 -3.566 -1.586 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.992 -4.020 -0.220 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.524 -4.556 0.443 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.937 -2.081 1.102 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.764 -3.180 2.189 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.866 -0.798 1.461 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.861 -2.199 1.802 1.00 0.00 H new ATOM 101 N CYS A 9 3.161 -1.180 -1.642 1.00 0.00 N ATOM 102 CA CYS A 9 2.197 -0.508 -2.506 1.00 0.00 C ATOM 103 C CYS A 9 2.873 0.587 -3.325 1.00 0.00 C ATOM 104 O CYS A 9 2.294 1.649 -3.557 1.00 0.00 O ATOM 105 CB CYS A 9 1.062 0.089 -1.672 1.00 0.00 C ATOM 106 SG CYS A 9 -0.398 0.580 -2.646 1.00 0.00 S ATOM 0 H CYS A 9 3.359 -0.690 -0.770 1.00 0.00 H new ATOM 0 HA CYS A 9 1.783 -1.247 -3.192 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.756 -0.639 -0.920 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.438 0.961 -1.137 1.00 0.00 H new ATOM 111 N CYS A 10 4.100 0.322 -3.761 1.00 0.00 N ATOM 112 CA CYS A 10 4.855 1.285 -4.554 1.00 0.00 C ATOM 113 C CYS A 10 5.129 0.741 -5.953 1.00 0.00 C ATOM 114 O CYS A 10 5.522 -0.414 -6.115 1.00 0.00 O ATOM 115 CB CYS A 10 6.174 1.627 -3.859 1.00 0.00 C ATOM 116 SG CYS A 10 6.624 3.391 -3.945 1.00 0.00 S ATOM 0 H CYS A 10 4.593 -0.552 -3.578 1.00 0.00 H new ATOM 0 HA CYS A 10 4.256 2.191 -4.647 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.108 1.330 -2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.973 1.037 -4.308 1.00 0.00 H new ATOM 121 N ARG A 11 4.920 1.582 -6.961 1.00 0.00 N ATOM 122 CA ARG A 11 5.145 1.186 -8.346 1.00 0.00 C ATOM 123 C ARG A 11 6.513 1.656 -8.830 1.00 0.00 C ATOM 124 O ARG A 11 6.636 2.722 -9.432 1.00 0.00 O ATOM 125 CB ARG A 11 4.048 1.758 -9.246 1.00 0.00 C ATOM 126 CG ARG A 11 2.843 0.844 -9.392 1.00 0.00 C ATOM 127 CD ARG A 11 3.231 -0.498 -9.992 1.00 0.00 C ATOM 128 NE ARG A 11 2.166 -1.057 -10.820 1.00 0.00 N ATOM 129 CZ ARG A 11 2.343 -2.055 -11.683 1.00 0.00 C ATOM 130 NH1 ARG A 11 3.541 -2.606 -11.833 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.320 -2.503 -12.397 1.00 0.00 N ATOM 0 H ARG A 11 4.595 2.542 -6.844 1.00 0.00 H new ATOM 0 HA ARG A 11 5.116 0.098 -8.397 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.720 2.716 -8.841 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.466 1.955 -10.233 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.383 0.688 -8.416 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.096 1.324 -10.024 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.133 -0.379 -10.593 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.472 -1.197 -9.191 1.00 0.00 H new ATOM 0 HE ARG A 11 1.231 -0.659 -10.732 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.331 -2.265 -11.286 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.671 -3.370 -12.496 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.397 -2.083 -12.285 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.456 -3.268 -13.058 1.00 0.00 H new ATOM 145 N GLN A 12 7.538 0.852 -8.563 1.00 0.00 N ATOM 146 CA GLN A 12 8.899 1.182 -8.971 1.00 0.00 C ATOM 147 C GLN A 12 9.388 2.445 -8.269 1.00 0.00 C ATOM 148 O GLN A 12 10.126 2.376 -7.286 1.00 0.00 O ATOM 149 CB GLN A 12 8.974 1.360 -10.490 1.00 0.00 C ATOM 150 CG GLN A 12 9.382 0.097 -11.230 1.00 0.00 C ATOM 151 CD GLN A 12 9.106 0.179 -12.719 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.971 0.402 -13.140 1.00 0.00 O ATOM 153 NE2 GLN A 12 10.146 -0.002 -13.525 1.00 0.00 N ATOM 0 H GLN A 12 7.451 -0.034 -8.065 1.00 0.00 H new ATOM 0 HA GLN A 12 9.548 0.356 -8.681 1.00 0.00 H new ATOM 0 HB2 GLN A 12 8.002 1.689 -10.858 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.686 2.152 -10.720 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.445 -0.086 -11.071 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.846 -0.754 -10.811 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.070 -0.184 -13.133 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.021 0.041 -14.536 1.00 0.00 H new ATOM 162 N CYS A 13 8.971 3.597 -8.780 1.00 0.00 N ATOM 163 CA CYS A 13 9.365 4.878 -8.204 1.00 0.00 C ATOM 164 C CYS A 13 8.197 5.860 -8.213 1.00 0.00 C ATOM 165 O CYS A 13 8.392 7.070 -8.330 1.00 0.00 O ATOM 166 CB CYS A 13 10.548 5.466 -8.976 1.00 0.00 C ATOM 167 SG CYS A 13 11.793 6.278 -7.922 1.00 0.00 S ATOM 0 H CYS A 13 8.359 3.671 -9.593 1.00 0.00 H new ATOM 0 HA CYS A 13 9.665 4.707 -7.170 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.031 4.670 -9.542 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.173 6.189 -9.700 1.00 0.00 H new ATOM 172 N LYS A 14 6.985 5.331 -8.088 1.00 0.00 N ATOM 173 CA LYS A 14 5.786 6.161 -8.081 1.00 0.00 C ATOM 174 C LYS A 14 4.775 5.649 -7.060 1.00 0.00 C ATOM 175 O LYS A 14 4.832 4.492 -6.641 1.00 0.00 O ATOM 176 CB LYS A 14 5.152 6.188 -9.473 1.00 0.00 C ATOM 177 CG LYS A 14 4.241 7.383 -9.703 1.00 0.00 C ATOM 178 CD LYS A 14 2.781 7.022 -9.480 1.00 0.00 C ATOM 179 CE LYS A 14 1.877 7.702 -10.496 1.00 0.00 C ATOM 180 NZ LYS A 14 0.507 7.926 -9.958 1.00 0.00 N ATOM 0 H LYS A 14 6.807 4.331 -7.990 1.00 0.00 H new ATOM 0 HA LYS A 14 6.077 7.173 -7.801 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.943 6.195 -10.223 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.580 5.272 -9.621 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.524 8.192 -9.030 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.374 7.753 -10.720 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.658 5.941 -9.548 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.483 7.314 -8.473 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.313 8.657 -10.788 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.818 7.090 -11.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.078 8.391 -10.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.081 7.012 -9.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.560 8.531 -9.114 1.00 0.00 H new ATOM 194 N LEU A 15 3.852 6.517 -6.662 1.00 0.00 N ATOM 195 CA LEU A 15 2.828 6.153 -5.689 1.00 0.00 C ATOM 196 C LEU A 15 1.683 5.401 -6.359 1.00 0.00 C ATOM 197 O LEU A 15 1.324 5.686 -7.502 1.00 0.00 O ATOM 198 CB LEU A 15 2.293 7.404 -4.989 1.00 0.00 C ATOM 199 CG LEU A 15 3.015 7.780 -3.694 1.00 0.00 C ATOM 200 CD1 LEU A 15 4.170 8.725 -3.983 1.00 0.00 C ATOM 201 CD2 LEU A 15 2.043 8.409 -2.706 1.00 0.00 C ATOM 0 H LEU A 15 3.791 7.478 -6.998 1.00 0.00 H new ATOM 0 HA LEU A 15 3.284 5.497 -4.947 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.358 8.244 -5.680 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.236 7.254 -4.768 1.00 0.00 H new ATOM 0 HG LEU A 15 3.419 6.871 -3.248 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.672 8.982 -3.050 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.878 8.239 -4.655 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.789 9.632 -4.452 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.573 8.670 -1.790 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.610 9.308 -3.144 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.249 7.699 -2.475 1.00 0.00 H new ATOM 213 N LYS A 16 1.114 4.439 -5.641 1.00 0.00 N ATOM 214 CA LYS A 16 0.008 3.645 -6.165 1.00 0.00 C ATOM 215 C LYS A 16 -1.326 4.349 -5.929 1.00 0.00 C ATOM 216 O LYS A 16 -1.420 5.258 -5.104 1.00 0.00 O ATOM 217 CB LYS A 16 -0.009 2.262 -5.512 1.00 0.00 C ATOM 218 CG LYS A 16 0.809 1.225 -6.262 1.00 0.00 C ATOM 219 CD LYS A 16 0.536 -0.179 -5.747 1.00 0.00 C ATOM 220 CE LYS A 16 0.900 -1.232 -6.781 1.00 0.00 C ATOM 221 NZ LYS A 16 1.092 -2.574 -6.165 1.00 0.00 N ATOM 0 H LYS A 16 1.400 4.190 -4.694 1.00 0.00 H new ATOM 0 HA LYS A 16 0.153 3.529 -7.239 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.371 2.346 -4.494 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.040 1.916 -5.440 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.575 1.275 -7.325 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.870 1.452 -6.158 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.107 -0.351 -4.835 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.518 -0.273 -5.486 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.114 -1.288 -7.534 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.814 -0.935 -7.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.339 -3.263 -6.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.859 -2.528 -5.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.212 -2.870 -5.696 1.00 0.00 H new ATOM 235 N PRO A 17 -2.380 3.936 -6.654 1.00 0.00 N ATOM 236 CA PRO A 17 -3.713 4.532 -6.518 1.00 0.00 C ATOM 237 C PRO A 17 -4.343 4.238 -5.161 1.00 0.00 C ATOM 238 O PRO A 17 -4.277 3.113 -4.666 1.00 0.00 O ATOM 239 CB PRO A 17 -4.521 3.868 -7.637 1.00 0.00 C ATOM 240 CG PRO A 17 -3.812 2.587 -7.910 1.00 0.00 C ATOM 241 CD PRO A 17 -2.356 2.858 -7.659 1.00 0.00 C ATOM 0 HA PRO A 17 -3.680 5.619 -6.588 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.552 3.692 -7.329 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.557 4.498 -8.526 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.179 1.792 -7.260 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.977 2.261 -8.937 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.840 1.973 -7.287 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.842 3.168 -8.569 1.00 0.00 H new ATOM 249 N ALA A 18 -4.954 5.257 -4.564 1.00 0.00 N ATOM 250 CA ALA A 18 -5.595 5.107 -3.264 1.00 0.00 C ATOM 251 C ALA A 18 -6.677 4.033 -3.305 1.00 0.00 C ATOM 252 O ALA A 18 -7.709 4.202 -3.955 1.00 0.00 O ATOM 253 CB ALA A 18 -6.184 6.435 -2.811 1.00 0.00 C ATOM 0 H ALA A 18 -5.018 6.195 -4.960 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.837 4.794 -2.546 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.660 6.309 -1.839 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.390 7.178 -2.733 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.925 6.771 -3.537 1.00 0.00 H new ATOM 259 N GLY A 19 -6.434 2.929 -2.607 1.00 0.00 N ATOM 260 CA GLY A 19 -7.396 1.843 -2.577 1.00 0.00 C ATOM 261 C GLY A 19 -6.881 0.590 -3.258 1.00 0.00 C ATOM 262 O GLY A 19 -7.663 -0.216 -3.763 1.00 0.00 O ATOM 0 H GLY A 19 -5.588 2.767 -2.061 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.646 1.613 -1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.317 2.164 -3.064 1.00 0.00 H new ATOM 266 N THR A 20 -5.562 0.426 -3.273 1.00 0.00 N ATOM 267 CA THR A 20 -4.944 -0.738 -3.898 1.00 0.00 C ATOM 268 C THR A 20 -4.782 -1.874 -2.893 1.00 0.00 C ATOM 269 O THR A 20 -4.854 -1.659 -1.683 1.00 0.00 O ATOM 270 CB THR A 20 -3.582 -0.365 -4.486 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.690 0.782 -5.311 1.00 0.00 O ATOM 272 CG2 THR A 20 -2.964 -1.470 -5.314 1.00 0.00 C ATOM 0 H THR A 20 -4.901 1.084 -2.860 1.00 0.00 H new ATOM 0 HA THR A 20 -5.598 -1.077 -4.701 1.00 0.00 H new ATOM 0 HB THR A 20 -2.939 -0.175 -3.627 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.733 1.585 -4.751 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.000 -1.139 -5.701 1.00 0.00 H new ATOM 0 HG22 THR A 20 -2.822 -2.354 -4.693 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.624 -1.714 -6.146 1.00 0.00 H new ATOM 280 N THR A 21 -4.564 -3.082 -3.402 1.00 0.00 N ATOM 281 CA THR A 21 -4.392 -4.251 -2.549 1.00 0.00 C ATOM 282 C THR A 21 -2.917 -4.619 -2.420 1.00 0.00 C ATOM 283 O THR A 21 -2.365 -5.319 -3.269 1.00 0.00 O ATOM 284 CB THR A 21 -5.178 -5.437 -3.109 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.260 -5.363 -4.521 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.590 -5.527 -2.571 1.00 0.00 C ATOM 0 H THR A 21 -4.502 -3.277 -4.401 1.00 0.00 H new ATOM 0 HA THR A 21 -4.774 -4.006 -1.558 1.00 0.00 H new ATOM 0 HB THR A 21 -4.628 -6.323 -2.792 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.765 -6.131 -4.860 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.092 -6.390 -3.009 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.560 -5.636 -1.487 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.136 -4.620 -2.830 1.00 0.00 H new ATOM 294 N CYS A 22 -2.285 -4.142 -1.353 1.00 0.00 N ATOM 295 CA CYS A 22 -0.874 -4.421 -1.113 1.00 0.00 C ATOM 296 C CYS A 22 -0.703 -5.676 -0.264 1.00 0.00 C ATOM 297 O CYS A 22 0.279 -6.404 -0.404 1.00 0.00 O ATOM 298 CB CYS A 22 -0.207 -3.229 -0.423 1.00 0.00 C ATOM 299 SG CYS A 22 -0.986 -2.751 1.153 1.00 0.00 S ATOM 0 H CYS A 22 -2.727 -3.561 -0.641 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.394 -4.589 -2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.841 -3.468 -0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.226 -2.374 -1.099 1.00 0.00 H new ATOM 304 N TRP A 23 -1.667 -5.923 0.618 1.00 0.00 N ATOM 305 CA TRP A 23 -1.623 -7.091 1.490 1.00 0.00 C ATOM 306 C TRP A 23 -3.012 -7.701 1.651 1.00 0.00 C ATOM 307 O TRP A 23 -4.022 -7.007 1.544 1.00 0.00 O ATOM 308 CB TRP A 23 -1.059 -6.710 2.859 1.00 0.00 C ATOM 309 CG TRP A 23 -0.400 -7.853 3.569 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.364 -8.836 3.008 1.00 0.00 C ATOM 311 CD2 TRP A 23 -0.448 -8.134 4.973 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.794 -9.710 3.977 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.310 -9.300 5.191 1.00 0.00 C ATOM 314 CE3 TRP A 23 -1.056 -7.511 6.066 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.473 -9.856 6.458 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -0.893 -8.063 7.323 1.00 0.00 C ATOM 317 CH2 TRP A 23 -0.133 -9.225 7.510 1.00 0.00 C ATOM 0 H TRP A 23 -2.487 -5.330 0.747 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.970 -7.833 1.030 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.336 -5.904 2.735 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.866 -6.322 3.481 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.596 -8.915 1.956 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.379 -10.531 3.818 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.643 -6.614 5.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.057 -10.753 6.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.359 -7.591 8.175 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.023 -9.631 8.505 1.00 0.00 H new ATOM 328 N ARG A 24 -3.053 -9.004 1.910 1.00 0.00 N ATOM 329 CA ARG A 24 -4.318 -9.709 2.087 1.00 0.00 C ATOM 330 C ARG A 24 -4.083 -11.134 2.575 1.00 0.00 C ATOM 331 O ARG A 24 -3.355 -11.904 1.947 1.00 0.00 O ATOM 332 CB ARG A 24 -5.102 -9.729 0.773 1.00 0.00 C ATOM 333 CG ARG A 24 -6.610 -9.739 0.965 1.00 0.00 C ATOM 334 CD ARG A 24 -7.340 -9.772 -0.368 1.00 0.00 C ATOM 335 NE ARG A 24 -8.790 -9.813 -0.196 1.00 0.00 N ATOM 336 CZ ARG A 24 -9.654 -9.913 -1.205 1.00 0.00 C ATOM 337 NH1 ARG A 24 -9.218 -9.982 -2.457 1.00 0.00 N ATOM 338 NH2 ARG A 24 -10.957 -9.945 -0.961 1.00 0.00 N ATOM 0 H ARG A 24 -2.225 -9.593 2.002 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.899 -9.178 2.841 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.825 -8.857 0.181 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.811 -10.609 0.199 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.897 -10.606 1.560 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.913 -8.854 1.525 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.069 -8.892 -0.952 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -7.017 -10.644 -0.937 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.163 -9.762 0.752 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.217 -9.959 -2.650 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.884 -10.058 -3.226 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.297 -9.893 -0.001 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.619 -10.022 -1.733 1.00 0.00 H new ATOM 352 N THR A 25 -4.705 -11.480 3.697 1.00 0.00 N ATOM 353 CA THR A 25 -4.564 -12.814 4.269 1.00 0.00 C ATOM 354 C THR A 25 -5.846 -13.621 4.093 1.00 0.00 C ATOM 355 O THR A 25 -5.937 -14.478 3.214 1.00 0.00 O ATOM 356 CB THR A 25 -4.204 -12.720 5.753 1.00 0.00 C ATOM 357 OG1 THR A 25 -4.947 -11.692 6.385 1.00 0.00 O ATOM 358 CG2 THR A 25 -2.737 -12.441 5.997 1.00 0.00 C ATOM 0 H THR A 25 -5.312 -10.855 4.228 1.00 0.00 H new ATOM 0 HA THR A 25 -3.760 -13.326 3.740 1.00 0.00 H new ATOM 0 HB THR A 25 -4.446 -13.697 6.171 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.704 -11.649 7.333 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.550 -12.387 7.070 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.137 -13.242 5.564 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.465 -11.493 5.533 1.00 0.00 H new ATOM 366 N SER A 26 -6.832 -13.338 4.934 1.00 0.00 N ATOM 367 CA SER A 26 -8.113 -14.035 4.875 1.00 0.00 C ATOM 368 C SER A 26 -9.084 -13.478 5.910 1.00 0.00 C ATOM 369 O SER A 26 -10.276 -13.331 5.643 1.00 0.00 O ATOM 370 CB SER A 26 -7.913 -15.535 5.100 1.00 0.00 C ATOM 371 OG SER A 26 -7.617 -16.199 3.883 1.00 0.00 O ATOM 0 H SER A 26 -6.771 -12.630 5.666 1.00 0.00 H new ATOM 0 HA SER A 26 -8.538 -13.878 3.884 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.102 -15.694 5.811 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.813 -15.963 5.542 1.00 0.00 H new ATOM 0 HG SER A 26 -7.230 -15.561 3.248 1.00 0.00 H new ATOM 377 N VAL A 27 -8.563 -13.170 7.092 1.00 0.00 N ATOM 378 CA VAL A 27 -9.381 -12.629 8.170 1.00 0.00 C ATOM 379 C VAL A 27 -9.479 -11.110 8.076 1.00 0.00 C ATOM 380 O VAL A 27 -10.496 -10.519 8.438 1.00 0.00 O ATOM 381 CB VAL A 27 -8.817 -13.018 9.552 1.00 0.00 C ATOM 382 CG1 VAL A 27 -7.425 -12.435 9.749 1.00 0.00 C ATOM 383 CG2 VAL A 27 -9.756 -12.566 10.662 1.00 0.00 C ATOM 0 H VAL A 27 -7.577 -13.286 7.328 1.00 0.00 H new ATOM 0 HA VAL A 27 -10.377 -13.059 8.061 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.738 -14.104 9.596 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.046 -12.722 10.730 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.758 -12.817 8.976 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.473 -11.348 9.682 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.340 -12.850 11.629 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.873 -11.483 10.621 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.728 -13.041 10.532 1.00 0.00 H new ATOM 387 N SER A 28 -8.413 -10.483 7.587 1.00 0.00 N ATOM 388 CA SER A 28 -8.378 -9.032 7.445 1.00 0.00 C ATOM 389 C SER A 28 -7.830 -8.632 6.079 1.00 0.00 C ATOM 390 O SER A 28 -7.027 -9.353 5.486 1.00 0.00 O ATOM 391 CB SER A 28 -7.525 -8.411 8.552 1.00 0.00 C ATOM 392 OG SER A 28 -7.890 -8.919 9.824 1.00 0.00 O ATOM 0 H SER A 28 -7.563 -10.957 7.283 1.00 0.00 H new ATOM 0 HA SER A 28 -9.399 -8.659 7.530 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.472 -8.618 8.363 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.644 -7.328 8.542 1.00 0.00 H new ATOM 0 HG SER A 28 -7.329 -8.507 10.514 1.00 0.00 H new ATOM 398 N SER A 29 -8.268 -7.479 5.585 1.00 0.00 N ATOM 399 CA SER A 29 -7.821 -6.983 4.289 1.00 0.00 C ATOM 400 C SER A 29 -7.381 -5.526 4.386 1.00 0.00 C ATOM 401 O SER A 29 -8.155 -4.660 4.794 1.00 0.00 O ATOM 402 CB SER A 29 -8.937 -7.123 3.253 1.00 0.00 C ATOM 403 OG SER A 29 -9.262 -8.485 3.034 1.00 0.00 O ATOM 0 H SER A 29 -8.932 -6.870 6.063 1.00 0.00 H new ATOM 0 HA SER A 29 -6.966 -7.582 3.975 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.822 -6.585 3.592 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.626 -6.665 2.314 1.00 0.00 H new ATOM 0 HG SER A 29 -9.979 -8.547 2.369 1.00 0.00 H new ATOM 409 N HIS A 30 -6.135 -5.263 4.008 1.00 0.00 N ATOM 410 CA HIS A 30 -5.592 -3.910 4.052 1.00 0.00 C ATOM 411 C HIS A 30 -5.563 -3.290 2.659 1.00 0.00 C ATOM 412 O HIS A 30 -5.457 -3.996 1.656 1.00 0.00 O ATOM 413 CB HIS A 30 -4.183 -3.922 4.647 1.00 0.00 C ATOM 414 CG HIS A 30 -4.162 -4.125 6.130 1.00 0.00 C ATOM 415 ND1 HIS A 30 -3.040 -4.541 6.818 1.00 0.00 N ATOM 416 CD2 HIS A 30 -5.133 -3.967 7.061 1.00 0.00 C ATOM 417 CE1 HIS A 30 -3.323 -4.630 8.105 1.00 0.00 C ATOM 418 NE2 HIS A 30 -4.586 -4.287 8.279 1.00 0.00 N ATOM 0 H HIS A 30 -5.482 -5.969 3.668 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.241 -3.306 4.686 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.603 -4.713 4.172 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.689 -2.979 4.410 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.149 -3.648 6.879 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.638 -4.932 8.883 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -5.076 -4.264 9.173 1.00 0.00 H new ATOM 427 N TYR A 31 -5.657 -1.965 2.604 1.00 0.00 N ATOM 428 CA TYR A 31 -5.640 -1.250 1.334 1.00 0.00 C ATOM 429 C TYR A 31 -4.651 -0.089 1.375 1.00 0.00 C ATOM 430 O TYR A 31 -4.290 0.393 2.449 1.00 0.00 O ATOM 431 CB TYR A 31 -7.040 -0.730 0.999 1.00 0.00 C ATOM 432 CG TYR A 31 -8.073 -1.824 0.848 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.133 -2.594 -0.307 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.987 -2.087 1.860 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.075 -3.594 -0.449 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.932 -3.086 1.726 1.00 0.00 C ATOM 437 CZ TYR A 31 -9.972 -3.836 0.570 1.00 0.00 C ATOM 438 OH TYR A 31 -10.912 -4.832 0.432 1.00 0.00 O ATOM 0 H TYR A 31 -5.746 -1.365 3.424 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.322 -1.947 0.558 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.361 -0.045 1.783 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.993 -0.156 0.074 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.432 -2.408 -1.107 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.959 -1.501 2.767 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.109 -4.183 -1.353 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.636 -3.278 2.523 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.466 -4.873 1.239 1.00 0.00 H new ATOM 448 N CYS A 32 -4.217 0.354 0.200 1.00 0.00 N ATOM 449 CA CYS A 32 -3.269 1.458 0.102 1.00 0.00 C ATOM 450 C CYS A 32 -3.846 2.726 0.723 1.00 0.00 C ATOM 451 O CYS A 32 -5.056 2.949 0.692 1.00 0.00 O ATOM 452 CB CYS A 32 -2.901 1.713 -1.360 1.00 0.00 C ATOM 453 SG CYS A 32 -1.154 2.160 -1.621 1.00 0.00 S ATOM 0 H CYS A 32 -4.506 -0.034 -0.698 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.369 1.183 0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.127 0.819 -1.941 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.531 2.513 -1.748 1.00 0.00 H new ATOM 458 N THR A 33 -2.972 3.553 1.286 1.00 0.00 N ATOM 459 CA THR A 33 -3.394 4.800 1.914 1.00 0.00 C ATOM 460 C THR A 33 -3.562 5.903 0.875 1.00 0.00 C ATOM 461 O THR A 33 -4.449 6.749 0.990 1.00 0.00 O ATOM 462 CB THR A 33 -2.379 5.231 2.974 1.00 0.00 C ATOM 463 OG1 THR A 33 -1.134 5.548 2.376 1.00 0.00 O ATOM 464 CG2 THR A 33 -2.127 4.174 4.027 1.00 0.00 C ATOM 0 H THR A 33 -1.967 3.383 1.320 1.00 0.00 H new ATOM 0 HA THR A 33 -4.358 4.628 2.393 1.00 0.00 H new ATOM 0 HB THR A 33 -2.819 6.103 3.457 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.499 5.823 3.070 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.398 4.545 4.747 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.060 3.943 4.541 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.742 3.272 3.552 1.00 0.00 H new ATOM 472 N GLY A 34 -2.703 5.889 -0.139 1.00 0.00 N ATOM 473 CA GLY A 34 -2.773 6.893 -1.184 1.00 0.00 C ATOM 474 C GLY A 34 -1.809 8.040 -0.952 1.00 0.00 C ATOM 475 O GLY A 34 -1.350 8.676 -1.902 1.00 0.00 O ATOM 0 H GLY A 34 -1.960 5.200 -0.256 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.555 6.428 -2.145 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.789 7.283 -1.242 1.00 0.00 H new ATOM 479 N ARG A 35 -1.502 8.306 0.313 1.00 0.00 N ATOM 480 CA ARG A 35 -0.587 9.385 0.667 1.00 0.00 C ATOM 481 C ARG A 35 0.863 8.925 0.559 1.00 0.00 C ATOM 482 O ARG A 35 1.749 9.707 0.214 1.00 0.00 O ATOM 483 CB ARG A 35 -0.873 9.880 2.086 1.00 0.00 C ATOM 484 CG ARG A 35 -0.700 11.381 2.252 1.00 0.00 C ATOM 485 CD ARG A 35 -0.163 11.730 3.631 1.00 0.00 C ATOM 486 NE ARG A 35 0.209 13.139 3.733 1.00 0.00 N ATOM 487 CZ ARG A 35 1.257 13.676 3.114 1.00 0.00 C ATOM 488 NH1 ARG A 35 2.040 12.927 2.347 1.00 0.00 N ATOM 489 NH2 ARG A 35 1.524 14.967 3.260 1.00 0.00 N ATOM 0 H ARG A 35 -1.873 7.789 1.110 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.743 10.205 -0.034 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.893 9.608 2.358 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.209 9.367 2.782 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.018 11.756 1.489 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.657 11.878 2.096 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.917 11.499 4.383 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.706 11.109 3.850 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.369 13.747 4.313 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.840 11.934 2.230 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.842 13.345 1.875 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.926 15.548 3.847 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.328 15.378 2.785 1.00 0.00 H new ATOM 503 N SER A 36 1.099 7.651 0.856 1.00 0.00 N ATOM 504 CA SER A 36 2.442 7.087 0.793 1.00 0.00 C ATOM 505 C SER A 36 2.406 5.655 0.269 1.00 0.00 C ATOM 506 O SER A 36 1.352 5.019 0.245 1.00 0.00 O ATOM 507 CB SER A 36 3.098 7.121 2.174 1.00 0.00 C ATOM 508 OG SER A 36 2.179 6.745 3.185 1.00 0.00 O ATOM 0 H SER A 36 0.377 6.990 1.143 1.00 0.00 H new ATOM 0 HA SER A 36 3.031 7.692 0.104 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.955 6.448 2.189 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.476 8.123 2.376 1.00 0.00 H new ATOM 0 HG SER A 36 2.623 6.773 4.058 1.00 0.00 H new ATOM 514 N CYS A 37 3.564 5.154 -0.148 1.00 0.00 N ATOM 515 CA CYS A 37 3.665 3.797 -0.671 1.00 0.00 C ATOM 516 C CYS A 37 3.524 2.769 0.447 1.00 0.00 C ATOM 517 O CYS A 37 3.060 1.651 0.222 1.00 0.00 O ATOM 518 CB CYS A 37 5.001 3.604 -1.391 1.00 0.00 C ATOM 519 SG CYS A 37 5.060 4.333 -3.059 1.00 0.00 S ATOM 0 H CYS A 37 4.445 5.667 -0.134 1.00 0.00 H new ATOM 0 HA CYS A 37 2.852 3.648 -1.381 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.794 4.043 -0.786 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.211 2.537 -1.465 1.00 0.00 H new ATOM 524 N GLU A 38 3.926 3.155 1.654 1.00 0.00 N ATOM 525 CA GLU A 38 3.844 2.266 2.808 1.00 0.00 C ATOM 526 C GLU A 38 2.401 1.849 3.072 1.00 0.00 C ATOM 527 O GLU A 38 1.466 2.596 2.784 1.00 0.00 O ATOM 528 CB GLU A 38 4.425 2.950 4.047 1.00 0.00 C ATOM 529 CG GLU A 38 4.865 1.977 5.128 1.00 0.00 C ATOM 530 CD GLU A 38 6.368 1.782 5.161 1.00 0.00 C ATOM 531 OE1 GLU A 38 7.079 2.717 5.585 1.00 0.00 O ATOM 532 OE2 GLU A 38 6.834 0.694 4.763 1.00 0.00 O ATOM 0 H GLU A 38 4.312 4.077 1.858 1.00 0.00 H new ATOM 0 HA GLU A 38 4.427 1.371 2.589 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.278 3.559 3.749 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.679 3.628 4.461 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.528 2.342 6.099 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.381 1.014 4.964 1.00 0.00 H new ATOM 539 N CYS A 39 2.228 0.652 3.623 1.00 0.00 N ATOM 540 CA CYS A 39 0.899 0.134 3.928 1.00 0.00 C ATOM 541 C CYS A 39 0.740 -0.108 5.427 1.00 0.00 C ATOM 542 O CYS A 39 0.997 -1.208 5.916 1.00 0.00 O ATOM 543 CB CYS A 39 0.646 -1.164 3.159 1.00 0.00 C ATOM 544 SG CYS A 39 -0.187 -0.929 1.556 1.00 0.00 S ATOM 0 H CYS A 39 2.992 0.022 3.868 1.00 0.00 H new ATOM 0 HA CYS A 39 0.166 0.879 3.619 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.599 -1.666 2.991 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.041 -1.828 3.777 1.00 0.00 H new ATOM 549 N PRO A 40 0.311 0.921 6.178 1.00 0.00 N ATOM 550 CA PRO A 40 0.118 0.813 7.628 1.00 0.00 C ATOM 551 C PRO A 40 -0.751 -0.381 8.010 1.00 0.00 C ATOM 552 O PRO A 40 -1.371 -1.010 7.152 1.00 0.00 O ATOM 553 CB PRO A 40 -0.583 2.123 7.993 1.00 0.00 C ATOM 554 CG PRO A 40 -0.171 3.081 6.930 1.00 0.00 C ATOM 555 CD PRO A 40 -0.020 2.267 5.674 1.00 0.00 C ATOM 0 HA PRO A 40 1.060 0.658 8.153 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.666 1.999 8.017 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.280 2.472 8.980 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.918 3.864 6.800 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.766 3.574 7.191 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.938 2.262 5.086 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.768 2.661 5.032 1.00 0.00 H new ATOM 563 N SER A 41 -0.792 -0.687 9.302 1.00 0.00 N ATOM 564 CA SER A 41 -1.586 -1.806 9.798 1.00 0.00 C ATOM 565 C SER A 41 -2.927 -1.323 10.341 1.00 0.00 C ATOM 566 O SER A 41 -3.440 -1.860 11.323 1.00 0.00 O ATOM 567 CB SER A 41 -0.821 -2.557 10.888 1.00 0.00 C ATOM 568 OG SER A 41 0.193 -3.375 10.330 1.00 0.00 O ATOM 0 H SER A 41 -0.285 -0.176 10.025 1.00 0.00 H new ATOM 0 HA SER A 41 -1.775 -2.483 8.965 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.376 -1.843 11.581 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.513 -3.172 11.464 1.00 0.00 H new ATOM 0 HG SER A 41 0.668 -3.843 11.048 1.00 0.00 H new ATOM 574 N TYR A 42 -3.490 -0.306 9.696 1.00 0.00 N ATOM 575 CA TYR A 42 -4.772 0.249 10.115 1.00 0.00 C ATOM 576 C TYR A 42 -5.926 -0.443 9.393 1.00 0.00 C ATOM 577 O TYR A 42 -5.778 -0.892 8.256 1.00 0.00 O ATOM 578 CB TYR A 42 -4.813 1.753 9.843 1.00 0.00 C ATOM 579 CG TYR A 42 -4.334 2.593 11.006 1.00 0.00 C ATOM 580 CD1 TYR A 42 -3.031 2.486 11.474 1.00 0.00 C ATOM 581 CD2 TYR A 42 -5.186 3.492 11.636 1.00 0.00 C ATOM 582 CE1 TYR A 42 -2.590 3.252 12.537 1.00 0.00 C ATOM 583 CE2 TYR A 42 -4.752 4.261 12.699 1.00 0.00 C ATOM 584 CZ TYR A 42 -3.454 4.137 13.145 1.00 0.00 C ATOM 585 OH TYR A 42 -3.018 4.901 14.204 1.00 0.00 O ATOM 0 H TYR A 42 -3.079 0.150 8.882 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.882 0.078 11.186 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.198 1.973 8.970 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.834 2.041 9.594 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.351 1.793 11.000 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -6.204 3.591 11.289 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -1.573 3.157 12.889 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -5.426 4.955 13.178 1.00 0.00 H new ATOM 0 HH TYR A 42 -3.749 5.473 14.517 1.00 0.00 H new ATOM 595 N PRO A 43 -7.097 -0.537 10.047 1.00 0.00 N ATOM 596 CA PRO A 43 -8.279 -1.177 9.462 1.00 0.00 C ATOM 597 C PRO A 43 -8.876 -0.358 8.323 1.00 0.00 C ATOM 598 O PRO A 43 -9.473 0.695 8.548 1.00 0.00 O ATOM 599 CB PRO A 43 -9.259 -1.256 10.634 1.00 0.00 C ATOM 600 CG PRO A 43 -8.852 -0.148 11.542 1.00 0.00 C ATOM 601 CD PRO A 43 -7.359 -0.027 11.407 1.00 0.00 C ATOM 0 HA PRO A 43 -8.042 -2.146 9.023 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -10.289 -1.135 10.298 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -9.199 -2.222 11.136 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -9.345 0.784 11.266 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -9.134 -0.365 12.572 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.028 1.005 11.520 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.838 -0.614 12.164 1.00 0.00 H new ATOM 609 N GLY A 44 -8.712 -0.849 7.098 1.00 0.00 N ATOM 610 CA GLY A 44 -9.241 -0.149 5.942 1.00 0.00 C ATOM 611 C GLY A 44 -10.754 -0.202 5.874 1.00 0.00 C ATOM 612 O GLY A 44 -11.440 0.586 6.526 1.00 0.00 O ATOM 0 H GLY A 44 -8.223 -1.718 6.886 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.918 0.892 5.972 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.824 -0.586 5.035 1.00 0.00 H new ATOM 616 N ASN A 45 -11.277 -1.133 5.083 1.00 0.00 N ATOM 617 CA ASN A 45 -12.720 -1.286 4.932 1.00 0.00 C ATOM 618 C ASN A 45 -13.212 -2.540 5.647 1.00 0.00 C ATOM 619 O ASN A 45 -14.012 -2.461 6.580 1.00 0.00 O ATOM 620 CB ASN A 45 -13.094 -1.349 3.450 1.00 0.00 C ATOM 621 CG ASN A 45 -13.403 0.018 2.873 1.00 0.00 C ATOM 622 OD1 ASN A 45 -12.516 0.706 2.367 1.00 0.00 O ATOM 623 ND2 ASN A 45 -14.666 0.420 2.945 1.00 0.00 N ATOM 0 H ASN A 45 -10.724 -1.793 4.537 1.00 0.00 H new ATOM 0 HA ASN A 45 -13.202 -0.420 5.385 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -12.275 -1.800 2.890 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -13.961 -1.998 3.324 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -14.933 1.331 2.572 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -15.369 -0.182 3.373 1.00 0.00 H new ATOM 630 N GLY A 46 -12.729 -3.696 5.204 1.00 0.00 N ATOM 631 CA GLY A 46 -13.131 -4.950 5.813 1.00 0.00 C ATOM 632 C GLY A 46 -14.512 -5.392 5.372 1.00 0.00 C ATOM 633 O GLY A 46 -15.375 -4.516 5.156 1.00 0.00 O ATOM 634 OXT GLY A 46 -14.731 -6.615 5.243 1.00 0.00 O ATOM 0 H GLY A 46 -12.066 -3.787 4.434 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -12.407 -5.723 5.557 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.116 -4.845 6.898 1.00 0.00 H new TER 638 GLY A 46