USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 500 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 17 HIS : no HD1:sc= 1.07 K(o=2.4,f=-6!) USER MOD Set 1.2: A 62 TYR OH : rot -168:sc= 1.31 USER MOD Set 2.1: A 7 THR OG1 : rot -149:sc= 0.0583 USER MOD Set 2.2: A 65 THR OG1 : rot 180:sc= 0.0175 USER MOD Single : A 1 MET CE :methyl -118:sc= 0 (180deg=-0.442) USER MOD Single : A 1 MET N :NH3+ 133:sc= 2.6 (180deg=0.164) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -2.8 K(o=-2.8,f=-3.8!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.073 USER MOD Single : A 13 SER OG : rot -19:sc= 0.874 USER MOD Single : A 19 LYS NZ :NH3+ -136:sc= 1.19 (180deg=-0.794) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.0229 X(o=-0.023,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.17 USER MOD Single : A 34 SER OG : rot 180:sc= -0.122 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.335 X(o=-0.34,f=-0.73) USER MOD Single : A 48 THR OG1 : rot 82:sc= 1.08 USER MOD Single : A 49 SER OG : rot 180:sc= -0.0744 USER MOD Single : A 54 THR OG1 : rot 77:sc= 0.823 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.322 0.197 0.865 1.00 0.00 N ATOM 2 CA MET A 1 2.276 -0.947 -0.071 1.00 0.00 C ATOM 3 C MET A 1 0.923 -1.040 -0.772 1.00 0.00 C ATOM 4 O MET A 1 0.859 -1.311 -1.967 1.00 0.00 O ATOM 5 CB MET A 1 2.574 -2.257 0.664 1.00 0.00 C ATOM 6 CG MET A 1 1.945 -2.356 2.045 1.00 0.00 C ATOM 7 SD MET A 1 3.046 -1.779 3.351 1.00 0.00 S ATOM 8 CE MET A 1 1.874 -1.479 4.675 1.00 0.00 C ATOM 0 H1 MET A 1 2.717 -0.115 1.775 1.00 0.00 H new ATOM 0 H2 MET A 1 2.921 0.948 0.466 1.00 0.00 H new ATOM 0 H3 MET A 1 1.360 0.564 1.013 1.00 0.00 H new ATOM 0 HA MET A 1 3.042 -0.781 -0.829 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.221 -3.090 0.056 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.654 -2.368 0.760 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.026 -1.770 2.064 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.667 -3.392 2.240 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.891 -0.423 4.943 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.873 -1.754 4.344 1.00 0.00 H new ATOM 0 HE3 MET A 1 2.146 -2.078 5.544 1.00 0.00 H new ATOM 20 N THR A 2 -0.158 -0.801 -0.038 1.00 0.00 N ATOM 21 CA THR A 2 -1.497 -0.974 -0.581 1.00 0.00 C ATOM 22 C THR A 2 -2.396 0.208 -0.226 1.00 0.00 C ATOM 23 O THR A 2 -3.423 0.042 0.429 1.00 0.00 O ATOM 24 CB THR A 2 -2.126 -2.273 -0.042 1.00 0.00 C ATOM 25 OG1 THR A 2 -1.316 -2.797 1.026 1.00 0.00 O ATOM 26 CG2 THR A 2 -2.261 -3.314 -1.143 1.00 0.00 C ATOM 0 H THR A 2 -0.132 -0.488 0.932 1.00 0.00 H new ATOM 0 HA THR A 2 -1.410 -1.031 -1.666 1.00 0.00 H new ATOM 0 HB THR A 2 -3.123 -2.041 0.333 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.719 -3.622 1.368 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.708 -4.220 -0.734 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.896 -2.923 -1.938 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.276 -3.546 -1.547 1.00 0.00 H new ATOM 34 N HIS A 3 -2.018 1.406 -0.659 1.00 0.00 N ATOM 35 CA HIS A 3 -2.783 2.597 -0.311 1.00 0.00 C ATOM 36 C HIS A 3 -2.736 3.643 -1.417 1.00 0.00 C ATOM 37 O HIS A 3 -1.733 4.340 -1.579 1.00 0.00 O ATOM 38 CB HIS A 3 -2.236 3.195 0.990 1.00 0.00 C ATOM 39 CG HIS A 3 -3.105 4.246 1.626 1.00 0.00 C ATOM 40 ND1 HIS A 3 -3.557 4.158 2.924 1.00 0.00 N ATOM 41 CD2 HIS A 3 -3.573 5.426 1.151 1.00 0.00 C ATOM 42 CE1 HIS A 3 -4.260 5.235 3.221 1.00 0.00 C ATOM 43 NE2 HIS A 3 -4.287 6.023 2.161 1.00 0.00 N ATOM 0 H HIS A 3 -1.199 1.577 -1.243 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.824 2.301 -0.179 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -2.085 2.388 1.707 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.257 3.629 0.788 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.414 5.824 0.160 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.733 5.438 4.170 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -4.760 6.925 2.102 1.00 0.00 H new ATOM 52 N LEU A 4 -3.818 3.753 -2.174 1.00 0.00 N ATOM 53 CA LEU A 4 -3.993 4.883 -3.072 1.00 0.00 C ATOM 54 C LEU A 4 -5.151 5.733 -2.560 1.00 0.00 C ATOM 55 O LEU A 4 -6.174 5.202 -2.129 1.00 0.00 O ATOM 56 CB LEU A 4 -4.227 4.427 -4.522 1.00 0.00 C ATOM 57 CG LEU A 4 -5.458 3.552 -4.759 1.00 0.00 C ATOM 58 CD1 LEU A 4 -6.275 4.103 -5.917 1.00 0.00 C ATOM 59 CD2 LEU A 4 -5.041 2.112 -5.035 1.00 0.00 C ATOM 0 H LEU A 4 -4.583 3.078 -2.184 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.080 5.479 -3.084 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.309 5.313 -5.152 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.346 3.879 -4.856 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.075 3.563 -3.861 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.150 3.473 -6.078 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.597 5.118 -5.685 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.665 4.114 -6.820 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.929 1.502 -5.202 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.407 2.080 -5.921 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.489 1.723 -4.180 1.00 0.00 H new ATOM 71 N LYS A 5 -4.968 7.042 -2.552 1.00 0.00 N ATOM 72 CA LYS A 5 -5.965 7.945 -2.001 1.00 0.00 C ATOM 73 C LYS A 5 -6.846 8.504 -3.111 1.00 0.00 C ATOM 74 O LYS A 5 -6.345 9.021 -4.113 1.00 0.00 O ATOM 75 CB LYS A 5 -5.266 9.072 -1.224 1.00 0.00 C ATOM 76 CG LYS A 5 -5.983 10.416 -1.257 1.00 0.00 C ATOM 77 CD LYS A 5 -5.061 11.546 -0.823 1.00 0.00 C ATOM 78 CE LYS A 5 -3.879 11.706 -1.770 1.00 0.00 C ATOM 79 NZ LYS A 5 -2.726 12.383 -1.115 1.00 0.00 N ATOM 0 H LYS A 5 -4.137 7.504 -2.921 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.608 7.397 -1.312 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.154 8.762 -0.185 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.262 9.203 -1.627 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.350 10.610 -2.265 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.854 10.382 -0.602 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.623 12.479 -0.783 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.695 11.350 0.185 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.567 10.725 -2.129 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.189 12.281 -2.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.944 12.472 -1.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.015 13.329 -0.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.413 11.822 -0.297 1.00 0.00 H new ATOM 93 N ILE A 6 -8.154 8.380 -2.937 1.00 0.00 N ATOM 94 CA ILE A 6 -9.095 8.886 -3.920 1.00 0.00 C ATOM 95 C ILE A 6 -9.352 10.368 -3.674 1.00 0.00 C ATOM 96 O ILE A 6 -9.727 10.775 -2.575 1.00 0.00 O ATOM 97 CB ILE A 6 -10.425 8.086 -3.914 1.00 0.00 C ATOM 98 CG1 ILE A 6 -11.388 8.644 -4.964 1.00 0.00 C ATOM 99 CG2 ILE A 6 -11.073 8.087 -2.533 1.00 0.00 C ATOM 100 CD1 ILE A 6 -11.323 7.924 -6.293 1.00 0.00 C ATOM 0 H ILE A 6 -8.584 7.935 -2.127 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.652 8.759 -4.908 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.193 7.051 -4.167 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.406 8.585 -4.578 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.168 9.700 -5.122 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.002 7.518 -2.567 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.394 7.632 -1.812 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.287 9.113 -2.232 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -12.033 8.375 -6.986 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -10.316 8.005 -6.702 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.573 6.873 -6.150 1.00 0.00 H new ATOM 112 N THR A 7 -9.119 11.179 -4.692 1.00 0.00 N ATOM 113 CA THR A 7 -9.193 12.623 -4.531 1.00 0.00 C ATOM 114 C THR A 7 -10.197 13.253 -5.486 1.00 0.00 C ATOM 115 O THR A 7 -10.631 14.385 -5.283 1.00 0.00 O ATOM 116 CB THR A 7 -7.808 13.252 -4.749 1.00 0.00 C ATOM 117 OG1 THR A 7 -6.914 12.264 -5.286 1.00 0.00 O ATOM 118 CG2 THR A 7 -7.248 13.795 -3.441 1.00 0.00 C ATOM 0 H THR A 7 -8.879 10.866 -5.633 1.00 0.00 H new ATOM 0 HA THR A 7 -9.531 12.819 -3.514 1.00 0.00 H new ATOM 0 HB THR A 7 -7.907 14.080 -5.450 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.000 12.451 -4.985 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.267 14.235 -3.620 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.921 14.556 -3.045 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.155 12.983 -2.720 1.00 0.00 H new ATOM 126 N GLY A 8 -10.572 12.517 -6.524 1.00 0.00 N ATOM 127 CA GLY A 8 -11.530 13.033 -7.483 1.00 0.00 C ATOM 128 C GLY A 8 -12.930 13.100 -6.912 1.00 0.00 C ATOM 129 O GLY A 8 -13.727 13.950 -7.307 1.00 0.00 O ATOM 0 H GLY A 8 -10.232 11.575 -6.719 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -11.222 14.028 -7.803 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -11.531 12.400 -8.370 1.00 0.00 H new ATOM 133 N MET A 9 -13.216 12.211 -5.968 1.00 0.00 N ATOM 134 CA MET A 9 -14.534 12.128 -5.343 1.00 0.00 C ATOM 135 C MET A 9 -14.521 11.064 -4.256 1.00 0.00 C ATOM 136 O MET A 9 -14.207 9.907 -4.519 1.00 0.00 O ATOM 137 CB MET A 9 -15.617 11.813 -6.379 1.00 0.00 C ATOM 138 CG MET A 9 -16.720 12.856 -6.436 1.00 0.00 C ATOM 139 SD MET A 9 -17.036 13.619 -4.833 1.00 0.00 S ATOM 140 CE MET A 9 -17.616 15.236 -5.343 1.00 0.00 C ATOM 0 H MET A 9 -12.545 11.529 -5.614 1.00 0.00 H new ATOM 0 HA MET A 9 -14.766 13.096 -4.898 1.00 0.00 H new ATOM 0 HB2 MET A 9 -15.155 11.730 -7.363 1.00 0.00 H new ATOM 0 HB3 MET A 9 -16.057 10.842 -6.150 1.00 0.00 H new ATOM 0 HG2 MET A 9 -16.447 13.629 -7.155 1.00 0.00 H new ATOM 0 HG3 MET A 9 -17.636 12.391 -6.800 1.00 0.00 H new ATOM 0 HE1 MET A 9 -17.854 15.832 -4.462 1.00 0.00 H new ATOM 0 HE2 MET A 9 -16.838 15.736 -5.920 1.00 0.00 H new ATOM 0 HE3 MET A 9 -18.509 15.125 -5.958 1.00 0.00 H new ATOM 150 N THR A 10 -14.859 11.460 -3.042 1.00 0.00 N ATOM 151 CA THR A 10 -14.727 10.585 -1.887 1.00 0.00 C ATOM 152 C THR A 10 -15.993 9.774 -1.610 1.00 0.00 C ATOM 153 O THR A 10 -15.913 8.643 -1.150 1.00 0.00 O ATOM 154 CB THR A 10 -14.382 11.414 -0.639 1.00 0.00 C ATOM 155 OG1 THR A 10 -14.389 12.814 -0.972 1.00 0.00 O ATOM 156 CG2 THR A 10 -13.019 11.027 -0.089 1.00 0.00 C ATOM 0 H THR A 10 -15.229 12.386 -2.828 1.00 0.00 H new ATOM 0 HA THR A 10 -13.926 9.882 -2.117 1.00 0.00 H new ATOM 0 HB THR A 10 -15.132 11.213 0.126 1.00 0.00 H new ATOM 0 HG1 THR A 10 -14.171 13.341 -0.175 1.00 0.00 H new ATOM 0 HG21 THR A 10 -12.799 11.628 0.793 1.00 0.00 H new ATOM 0 HG22 THR A 10 -13.023 9.971 0.182 1.00 0.00 H new ATOM 0 HG23 THR A 10 -12.257 11.204 -0.848 1.00 0.00 H new ATOM 164 N CYS A 11 -17.150 10.362 -1.889 1.00 0.00 N ATOM 165 CA CYS A 11 -18.441 9.771 -1.524 1.00 0.00 C ATOM 166 C CYS A 11 -18.656 8.354 -2.065 1.00 0.00 C ATOM 167 O CYS A 11 -18.058 7.941 -3.063 1.00 0.00 O ATOM 168 CB CYS A 11 -19.575 10.685 -1.967 1.00 0.00 C ATOM 169 SG CYS A 11 -19.137 12.440 -2.008 1.00 0.00 S ATOM 0 H CYS A 11 -17.225 11.257 -2.372 1.00 0.00 H new ATOM 0 HA CYS A 11 -18.435 9.676 -0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -19.905 10.381 -2.960 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -20.421 10.548 -1.294 1.00 0.00 H new ATOM 174 N ASP A 12 -19.566 7.655 -1.381 1.00 0.00 N ATOM 175 CA ASP A 12 -19.853 6.227 -1.570 1.00 0.00 C ATOM 176 C ASP A 12 -19.933 5.785 -3.035 1.00 0.00 C ATOM 177 O ASP A 12 -19.201 4.891 -3.447 1.00 0.00 O ATOM 178 CB ASP A 12 -21.160 5.877 -0.833 1.00 0.00 C ATOM 179 CG ASP A 12 -22.007 4.832 -1.539 1.00 0.00 C ATOM 180 OD1 ASP A 12 -21.710 3.623 -1.395 1.00 0.00 O ATOM 181 OD2 ASP A 12 -22.954 5.212 -2.255 1.00 0.00 O ATOM 0 H ASP A 12 -20.144 8.080 -0.656 1.00 0.00 H new ATOM 0 HA ASP A 12 -19.008 5.680 -1.152 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -20.916 5.517 0.167 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -21.750 6.785 -0.710 1.00 0.00 H new ATOM 186 N SER A 13 -20.813 6.398 -3.811 1.00 0.00 N ATOM 187 CA SER A 13 -21.077 5.930 -5.168 1.00 0.00 C ATOM 188 C SER A 13 -19.918 6.241 -6.109 1.00 0.00 C ATOM 189 O SER A 13 -19.626 5.475 -7.030 1.00 0.00 O ATOM 190 CB SER A 13 -22.371 6.550 -5.678 1.00 0.00 C ATOM 191 OG SER A 13 -23.354 6.569 -4.650 1.00 0.00 O ATOM 0 H SER A 13 -21.355 7.215 -3.530 1.00 0.00 H new ATOM 0 HA SER A 13 -21.183 4.845 -5.142 1.00 0.00 H new ATOM 0 HB2 SER A 13 -22.182 7.565 -6.027 1.00 0.00 H new ATOM 0 HB3 SER A 13 -22.741 5.983 -6.532 1.00 0.00 H new ATOM 0 HG SER A 13 -23.109 5.927 -3.951 1.00 0.00 H new ATOM 197 N CYS A 14 -19.250 7.354 -5.867 1.00 0.00 N ATOM 198 CA CYS A 14 -18.100 7.726 -6.668 1.00 0.00 C ATOM 199 C CYS A 14 -16.944 6.773 -6.384 1.00 0.00 C ATOM 200 O CYS A 14 -16.335 6.221 -7.308 1.00 0.00 O ATOM 201 CB CYS A 14 -17.708 9.167 -6.367 1.00 0.00 C ATOM 202 SG CYS A 14 -19.120 10.273 -6.131 1.00 0.00 S ATOM 0 H CYS A 14 -19.483 8.014 -5.125 1.00 0.00 H new ATOM 0 HA CYS A 14 -18.351 7.653 -7.726 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -17.090 9.186 -5.470 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -17.095 9.545 -7.185 1.00 0.00 H new ATOM 207 N ALA A 15 -16.664 6.562 -5.101 1.00 0.00 N ATOM 208 CA ALA A 15 -15.668 5.586 -4.673 1.00 0.00 C ATOM 209 C ALA A 15 -16.230 4.166 -4.781 1.00 0.00 C ATOM 210 O ALA A 15 -16.132 3.366 -3.853 1.00 0.00 O ATOM 211 CB ALA A 15 -15.212 5.885 -3.253 1.00 0.00 C ATOM 0 H ALA A 15 -17.118 7.059 -4.334 1.00 0.00 H new ATOM 0 HA ALA A 15 -14.802 5.657 -5.331 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.469 5.149 -2.947 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.773 6.882 -3.214 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -16.067 5.839 -2.579 1.00 0.00 H new ATOM 217 N ALA A 16 -16.788 3.862 -5.943 1.00 0.00 N ATOM 218 CA ALA A 16 -17.425 2.582 -6.204 1.00 0.00 C ATOM 219 C ALA A 16 -17.528 2.378 -7.701 1.00 0.00 C ATOM 220 O ALA A 16 -17.294 1.283 -8.202 1.00 0.00 O ATOM 221 CB ALA A 16 -18.804 2.518 -5.567 1.00 0.00 C ATOM 0 H ALA A 16 -16.811 4.502 -6.737 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.820 1.789 -5.765 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -19.258 1.550 -5.778 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -18.713 2.649 -4.489 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.431 3.310 -5.977 1.00 0.00 H new ATOM 227 N HIS A 17 -17.856 3.448 -8.416 1.00 0.00 N ATOM 228 CA HIS A 17 -17.709 3.459 -9.866 1.00 0.00 C ATOM 229 C HIS A 17 -16.238 3.244 -10.205 1.00 0.00 C ATOM 230 O HIS A 17 -15.891 2.568 -11.175 1.00 0.00 O ATOM 231 CB HIS A 17 -18.201 4.785 -10.445 1.00 0.00 C ATOM 232 CG HIS A 17 -18.337 4.794 -11.941 1.00 0.00 C ATOM 233 ND1 HIS A 17 -18.325 5.955 -12.685 1.00 0.00 N ATOM 234 CD2 HIS A 17 -18.492 3.782 -12.831 1.00 0.00 C ATOM 235 CE1 HIS A 17 -18.467 5.659 -13.963 1.00 0.00 C ATOM 236 NE2 HIS A 17 -18.570 4.349 -14.078 1.00 0.00 N ATOM 0 H HIS A 17 -18.223 4.313 -8.019 1.00 0.00 H new ATOM 0 HA HIS A 17 -18.310 2.661 -10.303 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -19.168 5.025 -10.003 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -17.511 5.575 -10.150 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -18.544 2.728 -12.601 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -18.494 6.369 -14.777 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -18.689 3.839 -14.954 1.00 0.00 H new ATOM 245 N VAL A 18 -15.383 3.818 -9.365 1.00 0.00 N ATOM 246 CA VAL A 18 -13.943 3.630 -9.467 1.00 0.00 C ATOM 247 C VAL A 18 -13.583 2.174 -9.199 1.00 0.00 C ATOM 248 O VAL A 18 -12.810 1.567 -9.937 1.00 0.00 O ATOM 249 CB VAL A 18 -13.196 4.535 -8.463 1.00 0.00 C ATOM 250 CG1 VAL A 18 -11.710 4.214 -8.433 1.00 0.00 C ATOM 251 CG2 VAL A 18 -13.413 6.000 -8.802 1.00 0.00 C ATOM 0 H VAL A 18 -15.669 4.425 -8.597 1.00 0.00 H new ATOM 0 HA VAL A 18 -13.639 3.901 -10.478 1.00 0.00 H new ATOM 0 HB VAL A 18 -13.604 4.341 -7.471 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -11.211 4.867 -7.717 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -11.568 3.175 -8.136 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -11.284 4.369 -9.424 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.879 6.623 -8.084 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -13.038 6.201 -9.806 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -14.478 6.229 -8.760 1.00 0.00 H new ATOM 261 N LYS A 19 -14.172 1.617 -8.145 1.00 0.00 N ATOM 262 CA LYS A 19 -13.941 0.225 -7.779 1.00 0.00 C ATOM 263 C LYS A 19 -14.419 -0.702 -8.888 1.00 0.00 C ATOM 264 O LYS A 19 -13.787 -1.711 -9.174 1.00 0.00 O ATOM 265 CB LYS A 19 -14.664 -0.110 -6.472 1.00 0.00 C ATOM 266 CG LYS A 19 -14.250 -1.437 -5.868 1.00 0.00 C ATOM 267 CD LYS A 19 -15.369 -2.059 -5.048 1.00 0.00 C ATOM 268 CE LYS A 19 -16.064 -3.178 -5.806 1.00 0.00 C ATOM 269 NZ LYS A 19 -15.917 -4.489 -5.117 1.00 0.00 N ATOM 0 H LYS A 19 -14.816 2.112 -7.527 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.870 0.081 -7.637 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.474 0.683 -5.749 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.738 -0.124 -6.655 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.958 -2.123 -6.663 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.374 -1.291 -5.236 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.963 -2.449 -4.115 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.097 -1.292 -4.783 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.122 -2.941 -5.914 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.649 -3.248 -6.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.686 -5.224 -5.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -15.154 -4.428 -4.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.809 -4.733 -4.640 1.00 0.00 H new ATOM 283 N GLU A 20 -15.538 -0.345 -9.507 1.00 0.00 N ATOM 284 CA GLU A 20 -16.080 -1.118 -10.617 1.00 0.00 C ATOM 285 C GLU A 20 -15.125 -1.074 -11.805 1.00 0.00 C ATOM 286 O GLU A 20 -14.755 -2.113 -12.357 1.00 0.00 O ATOM 287 CB GLU A 20 -17.455 -0.578 -11.017 1.00 0.00 C ATOM 288 CG GLU A 20 -18.113 -1.350 -12.149 1.00 0.00 C ATOM 289 CD GLU A 20 -18.670 -0.438 -13.219 1.00 0.00 C ATOM 290 OE1 GLU A 20 -19.383 0.526 -12.876 1.00 0.00 O ATOM 291 OE2 GLU A 20 -18.399 -0.685 -14.411 1.00 0.00 O ATOM 0 H GLU A 20 -16.089 0.477 -9.258 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.193 -2.155 -10.300 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -18.110 -0.599 -10.146 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.353 0.466 -11.313 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -17.385 -2.027 -12.595 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -18.916 -1.967 -11.746 1.00 0.00 H new ATOM 298 N ALA A 21 -14.711 0.133 -12.183 1.00 0.00 N ATOM 299 CA ALA A 21 -13.756 0.305 -13.274 1.00 0.00 C ATOM 300 C ALA A 21 -12.464 -0.462 -12.990 1.00 0.00 C ATOM 301 O ALA A 21 -11.906 -1.111 -13.876 1.00 0.00 O ATOM 302 CB ALA A 21 -13.462 1.779 -13.491 1.00 0.00 C ATOM 0 H ALA A 21 -15.021 1.004 -11.751 1.00 0.00 H new ATOM 0 HA ALA A 21 -14.199 -0.100 -14.184 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -12.749 1.891 -14.307 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -14.385 2.301 -13.742 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -13.041 2.204 -12.580 1.00 0.00 H new ATOM 308 N LEU A 22 -12.002 -0.386 -11.750 1.00 0.00 N ATOM 309 CA LEU A 22 -10.805 -1.102 -11.323 1.00 0.00 C ATOM 310 C LEU A 22 -11.029 -2.614 -11.365 1.00 0.00 C ATOM 311 O LEU A 22 -10.150 -3.368 -11.773 1.00 0.00 O ATOM 312 CB LEU A 22 -10.402 -0.664 -9.909 1.00 0.00 C ATOM 313 CG LEU A 22 -9.245 0.342 -9.830 1.00 0.00 C ATOM 314 CD1 LEU A 22 -9.135 1.161 -11.108 1.00 0.00 C ATOM 315 CD2 LEU A 22 -9.423 1.260 -8.632 1.00 0.00 C ATOM 0 H LEU A 22 -12.441 0.169 -11.015 1.00 0.00 H new ATOM 0 HA LEU A 22 -9.997 -0.858 -12.013 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.273 -0.227 -9.421 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.128 -1.551 -9.338 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.320 -0.222 -9.711 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.306 1.864 -11.020 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.958 0.495 -11.953 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.062 1.712 -11.268 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.595 1.967 -8.590 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.362 1.806 -8.728 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.440 0.666 -7.718 1.00 0.00 H new ATOM 327 N GLU A 23 -12.218 -3.045 -10.957 1.00 0.00 N ATOM 328 CA GLU A 23 -12.565 -4.463 -10.944 1.00 0.00 C ATOM 329 C GLU A 23 -12.801 -4.981 -12.359 1.00 0.00 C ATOM 330 O GLU A 23 -12.837 -6.189 -12.590 1.00 0.00 O ATOM 331 CB GLU A 23 -13.807 -4.700 -10.086 1.00 0.00 C ATOM 332 CG GLU A 23 -13.492 -5.236 -8.700 1.00 0.00 C ATOM 333 CD GLU A 23 -14.700 -5.841 -8.019 1.00 0.00 C ATOM 334 OE1 GLU A 23 -15.716 -6.084 -8.706 1.00 0.00 O ATOM 335 OE2 GLU A 23 -14.643 -6.085 -6.797 1.00 0.00 O ATOM 0 H GLU A 23 -12.962 -2.429 -10.629 1.00 0.00 H new ATOM 0 HA GLU A 23 -11.727 -5.010 -10.513 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.356 -3.763 -9.989 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -14.464 -5.403 -10.598 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -12.708 -5.989 -8.776 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -13.099 -4.428 -8.083 1.00 0.00 H new ATOM 342 N LYS A 24 -12.974 -4.063 -13.302 1.00 0.00 N ATOM 343 CA LYS A 24 -13.078 -4.428 -14.711 1.00 0.00 C ATOM 344 C LYS A 24 -11.709 -4.833 -15.243 1.00 0.00 C ATOM 345 O LYS A 24 -11.599 -5.485 -16.280 1.00 0.00 O ATOM 346 CB LYS A 24 -13.635 -3.264 -15.533 1.00 0.00 C ATOM 347 CG LYS A 24 -15.150 -3.270 -15.657 1.00 0.00 C ATOM 348 CD LYS A 24 -15.694 -1.867 -15.872 1.00 0.00 C ATOM 349 CE LYS A 24 -16.090 -1.636 -17.322 1.00 0.00 C ATOM 350 NZ LYS A 24 -15.969 -0.205 -17.710 1.00 0.00 N ATOM 0 H LYS A 24 -13.045 -3.062 -13.118 1.00 0.00 H new ATOM 0 HA LYS A 24 -13.763 -5.271 -14.801 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -13.321 -2.326 -15.076 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.198 -3.294 -16.531 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.446 -3.908 -16.490 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.589 -3.698 -14.756 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -16.559 -1.709 -15.228 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -14.941 -1.135 -15.579 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -15.459 -2.243 -17.972 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -17.117 -1.968 -17.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -16.248 -0.090 -18.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -16.590 0.372 -17.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -14.984 0.105 -17.589 1.00 0.00 H new ATOM 364 N VAL A 25 -10.668 -4.436 -14.523 1.00 0.00 N ATOM 365 CA VAL A 25 -9.313 -4.846 -14.849 1.00 0.00 C ATOM 366 C VAL A 25 -9.021 -6.198 -14.204 1.00 0.00 C ATOM 367 O VAL A 25 -9.139 -6.349 -12.986 1.00 0.00 O ATOM 368 CB VAL A 25 -8.275 -3.809 -14.357 1.00 0.00 C ATOM 369 CG1 VAL A 25 -6.900 -4.098 -14.939 1.00 0.00 C ATOM 370 CG2 VAL A 25 -8.719 -2.392 -14.698 1.00 0.00 C ATOM 0 H VAL A 25 -10.739 -3.828 -13.707 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.234 -4.921 -15.934 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.207 -3.891 -13.272 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.189 -3.355 -14.578 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.575 -5.092 -14.630 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.949 -4.055 -16.027 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.973 -1.681 -14.342 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.827 -2.294 -15.778 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.675 -2.185 -14.218 1.00 0.00 H new ATOM 380 N PRO A 26 -8.641 -7.203 -15.007 1.00 0.00 N ATOM 381 CA PRO A 26 -8.362 -8.554 -14.518 1.00 0.00 C ATOM 382 C PRO A 26 -6.980 -8.664 -13.876 1.00 0.00 C ATOM 383 O PRO A 26 -6.124 -9.432 -14.325 1.00 0.00 O ATOM 384 CB PRO A 26 -8.444 -9.426 -15.784 1.00 0.00 C ATOM 385 CG PRO A 26 -8.862 -8.511 -16.891 1.00 0.00 C ATOM 386 CD PRO A 26 -8.481 -7.125 -16.459 1.00 0.00 C ATOM 0 HA PRO A 26 -9.062 -8.855 -13.738 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -7.481 -9.888 -16.002 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -9.163 -10.235 -15.654 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.366 -8.778 -17.824 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -9.935 -8.581 -17.069 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.459 -6.876 -16.744 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -9.129 -6.368 -16.901 1.00 0.00 H new ATOM 394 N GLY A 27 -6.773 -7.878 -12.837 1.00 0.00 N ATOM 395 CA GLY A 27 -5.536 -7.917 -12.091 1.00 0.00 C ATOM 396 C GLY A 27 -5.752 -7.416 -10.686 1.00 0.00 C ATOM 397 O GLY A 27 -4.990 -6.592 -10.180 1.00 0.00 O ATOM 0 H GLY A 27 -7.453 -7.201 -12.491 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.152 -8.937 -12.065 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.784 -7.306 -12.590 1.00 0.00 H new ATOM 401 N VAL A 28 -6.786 -7.937 -10.045 1.00 0.00 N ATOM 402 CA VAL A 28 -7.241 -7.423 -8.763 1.00 0.00 C ATOM 403 C VAL A 28 -7.701 -8.569 -7.867 1.00 0.00 C ATOM 404 O VAL A 28 -8.559 -9.362 -8.249 1.00 0.00 O ATOM 405 CB VAL A 28 -8.406 -6.421 -8.963 1.00 0.00 C ATOM 406 CG1 VAL A 28 -9.184 -6.201 -7.671 1.00 0.00 C ATOM 407 CG2 VAL A 28 -7.890 -5.093 -9.497 1.00 0.00 C ATOM 0 H VAL A 28 -7.331 -8.724 -10.396 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.407 -6.907 -8.286 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.086 -6.855 -9.696 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.993 -5.493 -7.850 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.600 -7.149 -7.331 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.516 -5.804 -6.907 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -8.725 -4.405 -9.630 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -7.179 -4.668 -8.789 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.396 -5.253 -10.455 1.00 0.00 H new ATOM 417 N GLN A 29 -7.106 -8.664 -6.685 1.00 0.00 N ATOM 418 CA GLN A 29 -7.465 -9.698 -5.723 1.00 0.00 C ATOM 419 C GLN A 29 -8.457 -9.146 -4.702 1.00 0.00 C ATOM 420 O GLN A 29 -9.332 -9.862 -4.213 1.00 0.00 O ATOM 421 CB GLN A 29 -6.207 -10.213 -5.021 1.00 0.00 C ATOM 422 CG GLN A 29 -6.460 -11.357 -4.053 1.00 0.00 C ATOM 423 CD GLN A 29 -5.622 -11.247 -2.794 1.00 0.00 C ATOM 424 OE1 GLN A 29 -6.130 -11.384 -1.683 1.00 0.00 O ATOM 425 NE2 GLN A 29 -4.333 -10.992 -2.959 1.00 0.00 N ATOM 0 H GLN A 29 -6.369 -8.034 -6.368 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.938 -10.527 -6.250 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.492 -10.541 -5.775 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.743 -9.389 -4.479 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.516 -11.374 -3.783 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.243 -12.303 -4.549 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.950 -10.885 -3.898 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.723 -10.902 -2.147 1.00 0.00 H new ATOM 434 N SER A 30 -8.312 -7.866 -4.385 1.00 0.00 N ATOM 435 CA SER A 30 -9.210 -7.190 -3.457 1.00 0.00 C ATOM 436 C SER A 30 -9.241 -5.698 -3.761 1.00 0.00 C ATOM 437 O SER A 30 -8.227 -5.118 -4.147 1.00 0.00 O ATOM 438 CB SER A 30 -8.763 -7.409 -2.006 1.00 0.00 C ATOM 439 OG SER A 30 -8.380 -8.755 -1.774 1.00 0.00 O ATOM 0 H SER A 30 -7.574 -7.270 -4.761 1.00 0.00 H new ATOM 0 HA SER A 30 -10.208 -7.610 -3.580 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.927 -6.748 -1.779 1.00 0.00 H new ATOM 0 HB3 SER A 30 -9.575 -7.140 -1.330 1.00 0.00 H new ATOM 0 HG SER A 30 -8.100 -8.859 -0.841 1.00 0.00 H new ATOM 445 N ALA A 31 -10.402 -5.087 -3.601 1.00 0.00 N ATOM 446 CA ALA A 31 -10.556 -3.661 -3.837 1.00 0.00 C ATOM 447 C ALA A 31 -11.389 -3.036 -2.727 1.00 0.00 C ATOM 448 O ALA A 31 -12.568 -2.728 -2.913 1.00 0.00 O ATOM 449 CB ALA A 31 -11.195 -3.412 -5.197 1.00 0.00 C ATOM 0 H ALA A 31 -11.257 -5.559 -3.307 1.00 0.00 H new ATOM 0 HA ALA A 31 -9.571 -3.195 -3.836 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -11.303 -2.339 -5.357 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -10.563 -3.834 -5.979 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -12.177 -3.884 -5.230 1.00 0.00 H new ATOM 455 N LEU A 32 -10.775 -2.859 -1.569 1.00 0.00 N ATOM 456 CA LEU A 32 -11.483 -2.354 -0.406 1.00 0.00 C ATOM 457 C LEU A 32 -11.475 -0.831 -0.391 1.00 0.00 C ATOM 458 O LEU A 32 -10.643 -0.198 0.266 1.00 0.00 O ATOM 459 CB LEU A 32 -10.864 -2.909 0.877 1.00 0.00 C ATOM 460 CG LEU A 32 -11.311 -4.327 1.239 1.00 0.00 C ATOM 461 CD1 LEU A 32 -10.116 -5.264 1.295 1.00 0.00 C ATOM 462 CD2 LEU A 32 -12.058 -4.329 2.564 1.00 0.00 C ATOM 0 H LEU A 32 -9.787 -3.058 -1.410 1.00 0.00 H new ATOM 0 HA LEU A 32 -12.519 -2.688 -0.462 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -9.779 -2.899 0.775 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -11.112 -2.242 1.703 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.989 -4.683 0.464 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.453 -6.268 1.554 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.625 -5.286 0.322 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -9.412 -4.912 2.049 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.368 -5.346 2.805 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -11.404 -3.953 3.351 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -12.938 -3.690 2.487 1.00 0.00 H new ATOM 474 N VAL A 33 -12.393 -0.249 -1.140 1.00 0.00 N ATOM 475 CA VAL A 33 -12.543 1.195 -1.179 1.00 0.00 C ATOM 476 C VAL A 33 -13.253 1.688 0.075 1.00 0.00 C ATOM 477 O VAL A 33 -14.281 1.148 0.476 1.00 0.00 O ATOM 478 CB VAL A 33 -13.323 1.665 -2.426 1.00 0.00 C ATOM 479 CG1 VAL A 33 -12.391 1.783 -3.621 1.00 0.00 C ATOM 480 CG2 VAL A 33 -14.476 0.720 -2.737 1.00 0.00 C ATOM 0 H VAL A 33 -13.050 -0.757 -1.733 1.00 0.00 H new ATOM 0 HA VAL A 33 -11.540 1.618 -1.228 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.742 2.649 -2.214 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -12.956 2.115 -4.492 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -11.606 2.506 -3.400 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -11.941 0.812 -3.829 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -15.009 1.074 -3.620 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -14.086 -0.280 -2.926 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -15.160 0.689 -1.889 1.00 0.00 H new ATOM 490 N SER A 34 -12.684 2.701 0.699 1.00 0.00 N ATOM 491 CA SER A 34 -13.248 3.270 1.908 1.00 0.00 C ATOM 492 C SER A 34 -13.612 4.730 1.667 1.00 0.00 C ATOM 493 O SER A 34 -12.788 5.624 1.866 1.00 0.00 O ATOM 494 CB SER A 34 -12.243 3.142 3.054 1.00 0.00 C ATOM 495 OG SER A 34 -11.162 2.300 2.680 1.00 0.00 O ATOM 0 H SER A 34 -11.824 3.150 0.385 1.00 0.00 H new ATOM 0 HA SER A 34 -14.154 2.729 2.180 1.00 0.00 H new ATOM 0 HB2 SER A 34 -11.866 4.128 3.326 1.00 0.00 H new ATOM 0 HB3 SER A 34 -12.739 2.736 3.936 1.00 0.00 H new ATOM 0 HG SER A 34 -10.528 2.231 3.424 1.00 0.00 H new ATOM 501 N TYR A 35 -14.847 4.954 1.228 1.00 0.00 N ATOM 502 CA TYR A 35 -15.311 6.288 0.833 1.00 0.00 C ATOM 503 C TYR A 35 -15.122 7.332 1.944 1.00 0.00 C ATOM 504 O TYR A 35 -14.466 8.349 1.718 1.00 0.00 O ATOM 505 CB TYR A 35 -16.781 6.264 0.378 1.00 0.00 C ATOM 506 CG TYR A 35 -17.372 4.879 0.203 1.00 0.00 C ATOM 507 CD1 TYR A 35 -16.985 4.063 -0.853 1.00 0.00 C ATOM 508 CD2 TYR A 35 -18.296 4.381 1.110 1.00 0.00 C ATOM 509 CE1 TYR A 35 -17.504 2.790 -0.996 1.00 0.00 C ATOM 510 CE2 TYR A 35 -18.824 3.114 0.971 1.00 0.00 C ATOM 511 CZ TYR A 35 -18.489 2.359 -0.157 1.00 0.00 C ATOM 512 OH TYR A 35 -18.934 1.049 -0.210 1.00 0.00 O ATOM 0 H TYR A 35 -15.553 4.224 1.135 1.00 0.00 H new ATOM 0 HA TYR A 35 -14.687 6.585 -0.010 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -17.381 6.810 1.106 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -16.862 6.800 -0.568 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -16.268 4.429 -1.573 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -18.608 4.997 1.941 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -17.130 2.137 -1.771 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -19.487 2.711 1.723 1.00 0.00 H new ATOM 0 HH TYR A 35 -19.638 0.915 0.459 1.00 0.00 H new ATOM 522 N PRO A 36 -15.662 7.103 3.165 1.00 0.00 N ATOM 523 CA PRO A 36 -15.550 8.079 4.260 1.00 0.00 C ATOM 524 C PRO A 36 -14.105 8.303 4.701 1.00 0.00 C ATOM 525 O PRO A 36 -13.778 9.321 5.312 1.00 0.00 O ATOM 526 CB PRO A 36 -16.360 7.447 5.398 1.00 0.00 C ATOM 527 CG PRO A 36 -16.400 5.996 5.081 1.00 0.00 C ATOM 528 CD PRO A 36 -16.417 5.907 3.584 1.00 0.00 C ATOM 0 HA PRO A 36 -15.911 9.062 3.957 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -15.890 7.627 6.365 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -17.364 7.868 5.449 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -15.532 5.481 5.494 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -17.284 5.526 5.511 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.946 4.990 3.230 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -17.434 5.915 3.192 1.00 0.00 H new ATOM 536 N LYS A 37 -13.241 7.346 4.386 1.00 0.00 N ATOM 537 CA LYS A 37 -11.843 7.423 4.780 1.00 0.00 C ATOM 538 C LYS A 37 -10.980 7.998 3.661 1.00 0.00 C ATOM 539 O LYS A 37 -9.802 8.296 3.868 1.00 0.00 O ATOM 540 CB LYS A 37 -11.331 6.042 5.188 1.00 0.00 C ATOM 541 CG LYS A 37 -12.008 5.489 6.432 1.00 0.00 C ATOM 542 CD LYS A 37 -11.048 4.662 7.270 1.00 0.00 C ATOM 543 CE LYS A 37 -10.535 5.447 8.470 1.00 0.00 C ATOM 544 NZ LYS A 37 -9.959 4.553 9.511 1.00 0.00 N ATOM 0 H LYS A 37 -13.486 6.508 3.859 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.773 8.095 5.635 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.483 5.348 4.362 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.257 6.098 5.363 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.398 6.312 7.031 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.860 4.875 6.141 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.550 3.757 7.613 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.206 4.345 6.654 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.777 6.158 8.142 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.351 6.027 8.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.621 5.125 10.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.689 3.891 9.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.164 4.018 9.108 1.00 0.00 H new ATOM 558 N GLY A 38 -11.571 8.153 2.478 1.00 0.00 N ATOM 559 CA GLY A 38 -10.835 8.664 1.333 1.00 0.00 C ATOM 560 C GLY A 38 -9.760 7.702 0.870 1.00 0.00 C ATOM 561 O GLY A 38 -8.765 8.104 0.258 1.00 0.00 O ATOM 0 H GLY A 38 -12.549 7.933 2.292 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.528 8.855 0.513 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.378 9.619 1.593 1.00 0.00 H new ATOM 565 N THR A 39 -9.966 6.426 1.149 1.00 0.00 N ATOM 566 CA THR A 39 -8.960 5.419 0.875 1.00 0.00 C ATOM 567 C THR A 39 -9.424 4.414 -0.166 1.00 0.00 C ATOM 568 O THR A 39 -10.611 4.118 -0.288 1.00 0.00 O ATOM 569 CB THR A 39 -8.588 4.649 2.151 1.00 0.00 C ATOM 570 OG1 THR A 39 -8.683 5.513 3.291 1.00 0.00 O ATOM 571 CG2 THR A 39 -7.184 4.075 2.053 1.00 0.00 C ATOM 0 H THR A 39 -10.824 6.064 1.566 1.00 0.00 H new ATOM 0 HA THR A 39 -8.092 5.955 0.491 1.00 0.00 H new ATOM 0 HB THR A 39 -9.289 3.822 2.265 1.00 0.00 H new ATOM 0 HG1 THR A 39 -8.446 5.014 4.100 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.947 3.535 2.970 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.128 3.392 1.205 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.468 4.885 1.914 1.00 0.00 H new ATOM 579 N ALA A 40 -8.466 3.899 -0.909 1.00 0.00 N ATOM 580 CA ALA A 40 -8.693 2.794 -1.812 1.00 0.00 C ATOM 581 C ALA A 40 -7.632 1.733 -1.561 1.00 0.00 C ATOM 582 O ALA A 40 -6.488 1.859 -2.010 1.00 0.00 O ATOM 583 CB ALA A 40 -8.670 3.260 -3.259 1.00 0.00 C ATOM 0 H ALA A 40 -7.504 4.238 -0.902 1.00 0.00 H new ATOM 0 HA ALA A 40 -9.680 2.370 -1.628 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.843 2.409 -3.918 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.451 4.004 -3.414 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -7.699 3.701 -3.484 1.00 0.00 H new ATOM 589 N GLN A 41 -8.005 0.720 -0.795 1.00 0.00 N ATOM 590 CA GLN A 41 -7.089 -0.352 -0.446 1.00 0.00 C ATOM 591 C GLN A 41 -7.213 -1.482 -1.456 1.00 0.00 C ATOM 592 O GLN A 41 -8.014 -2.404 -1.287 1.00 0.00 O ATOM 593 CB GLN A 41 -7.380 -0.861 0.966 1.00 0.00 C ATOM 594 CG GLN A 41 -6.140 -1.287 1.729 1.00 0.00 C ATOM 595 CD GLN A 41 -6.175 -2.750 2.112 1.00 0.00 C ATOM 596 OE1 GLN A 41 -7.232 -3.295 2.429 1.00 0.00 O ATOM 597 NE2 GLN A 41 -5.022 -3.397 2.088 1.00 0.00 N ATOM 0 H GLN A 41 -8.941 0.619 -0.402 1.00 0.00 H new ATOM 0 HA GLN A 41 -6.068 0.030 -0.468 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -7.890 -0.078 1.527 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -8.066 -1.706 0.904 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -5.257 -1.095 1.119 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -6.044 -0.680 2.629 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -4.168 -2.908 1.819 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -4.986 -4.385 2.338 1.00 0.00 H new ATOM 606 N LEU A 42 -6.432 -1.394 -2.515 1.00 0.00 N ATOM 607 CA LEU A 42 -6.516 -2.355 -3.597 1.00 0.00 C ATOM 608 C LEU A 42 -5.341 -3.318 -3.579 1.00 0.00 C ATOM 609 O LEU A 42 -4.193 -2.926 -3.781 1.00 0.00 O ATOM 610 CB LEU A 42 -6.586 -1.634 -4.940 1.00 0.00 C ATOM 611 CG LEU A 42 -7.994 -1.504 -5.517 1.00 0.00 C ATOM 612 CD1 LEU A 42 -8.499 -0.077 -5.375 1.00 0.00 C ATOM 613 CD2 LEU A 42 -8.015 -1.940 -6.973 1.00 0.00 C ATOM 0 H LEU A 42 -5.731 -0.665 -2.649 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.427 -2.937 -3.456 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.161 -0.637 -4.825 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -5.961 -2.167 -5.657 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.660 -2.159 -4.955 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -9.504 -0.003 -5.792 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -8.522 0.197 -4.320 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -7.833 0.600 -5.911 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.026 -1.841 -7.368 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -7.337 -1.312 -7.551 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.697 -2.980 -7.046 1.00 0.00 H new ATOM 625 N ALA A 43 -5.650 -4.578 -3.338 1.00 0.00 N ATOM 626 CA ALA A 43 -4.671 -5.637 -3.392 1.00 0.00 C ATOM 627 C ALA A 43 -4.677 -6.220 -4.789 1.00 0.00 C ATOM 628 O ALA A 43 -5.401 -7.172 -5.087 1.00 0.00 O ATOM 629 CB ALA A 43 -4.973 -6.704 -2.352 1.00 0.00 C ATOM 0 H ALA A 43 -6.590 -4.893 -3.099 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.681 -5.240 -3.166 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -4.222 -7.492 -2.411 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.954 -6.258 -1.357 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -5.959 -7.127 -2.541 1.00 0.00 H new ATOM 635 N ILE A 44 -3.900 -5.609 -5.651 1.00 0.00 N ATOM 636 CA ILE A 44 -3.869 -5.983 -7.054 1.00 0.00 C ATOM 637 C ILE A 44 -2.958 -7.178 -7.298 1.00 0.00 C ATOM 638 O ILE A 44 -2.055 -7.468 -6.511 1.00 0.00 O ATOM 639 CB ILE A 44 -3.412 -4.811 -7.947 1.00 0.00 C ATOM 640 CG1 ILE A 44 -2.151 -4.155 -7.379 1.00 0.00 C ATOM 641 CG2 ILE A 44 -4.529 -3.791 -8.089 1.00 0.00 C ATOM 642 CD1 ILE A 44 -1.025 -4.032 -8.384 1.00 0.00 C ATOM 0 H ILE A 44 -3.273 -4.842 -5.407 1.00 0.00 H new ATOM 0 HA ILE A 44 -4.891 -6.255 -7.319 1.00 0.00 H new ATOM 0 HB ILE A 44 -3.172 -5.204 -8.935 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -2.404 -3.162 -7.007 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.803 -4.736 -6.525 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -4.193 -2.969 -8.722 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -5.399 -4.265 -8.542 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -4.797 -3.405 -7.105 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -0.165 -3.558 -7.911 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.744 -5.024 -8.738 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.355 -3.425 -9.227 1.00 0.00 H new ATOM 654 N VAL A 45 -3.236 -7.882 -8.381 1.00 0.00 N ATOM 655 CA VAL A 45 -2.459 -9.039 -8.786 1.00 0.00 C ATOM 656 C VAL A 45 -1.141 -8.600 -9.424 1.00 0.00 C ATOM 657 O VAL A 45 -1.130 -7.698 -10.269 1.00 0.00 O ATOM 658 CB VAL A 45 -3.269 -9.911 -9.770 1.00 0.00 C ATOM 659 CG1 VAL A 45 -2.377 -10.872 -10.538 1.00 0.00 C ATOM 660 CG2 VAL A 45 -4.360 -10.669 -9.030 1.00 0.00 C ATOM 0 H VAL A 45 -4.011 -7.666 -9.007 1.00 0.00 H new ATOM 0 HA VAL A 45 -2.233 -9.633 -7.900 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.733 -9.245 -10.498 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -2.985 -11.467 -11.219 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.640 -10.307 -11.109 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -1.865 -11.532 -9.838 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.922 -11.279 -9.737 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.908 -11.312 -8.275 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -5.033 -9.960 -8.547 1.00 0.00 H new ATOM 670 N PRO A 46 -0.013 -9.205 -9.007 1.00 0.00 N ATOM 671 CA PRO A 46 1.298 -8.933 -9.605 1.00 0.00 C ATOM 672 C PRO A 46 1.268 -9.086 -11.123 1.00 0.00 C ATOM 673 O PRO A 46 0.772 -10.085 -11.651 1.00 0.00 O ATOM 674 CB PRO A 46 2.207 -9.983 -8.965 1.00 0.00 C ATOM 675 CG PRO A 46 1.555 -10.295 -7.665 1.00 0.00 C ATOM 676 CD PRO A 46 0.076 -10.185 -7.910 1.00 0.00 C ATOM 0 HA PRO A 46 1.633 -7.911 -9.428 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.290 -10.871 -9.591 1.00 0.00 H new ATOM 0 HB3 PRO A 46 3.217 -9.599 -8.821 1.00 0.00 H new ATOM 0 HG2 PRO A 46 1.821 -11.296 -7.325 1.00 0.00 H new ATOM 0 HG3 PRO A 46 1.876 -9.599 -6.890 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -0.358 -11.145 -8.191 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -0.455 -9.844 -7.021 1.00 0.00 H new ATOM 684 N GLY A 47 1.814 -8.101 -11.811 1.00 0.00 N ATOM 685 CA GLY A 47 1.679 -8.019 -13.251 1.00 0.00 C ATOM 686 C GLY A 47 1.061 -6.695 -13.628 1.00 0.00 C ATOM 687 O GLY A 47 1.423 -6.076 -14.632 1.00 0.00 O ATOM 0 H GLY A 47 2.357 -7.345 -11.393 1.00 0.00 H new ATOM 0 HA2 GLY A 47 2.655 -8.124 -13.724 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.059 -8.838 -13.615 1.00 0.00 H new ATOM 691 N THR A 48 0.124 -6.263 -12.801 1.00 0.00 N ATOM 692 CA THR A 48 -0.439 -4.933 -12.895 1.00 0.00 C ATOM 693 C THR A 48 0.482 -3.940 -12.215 1.00 0.00 C ATOM 694 O THR A 48 1.519 -4.319 -11.669 1.00 0.00 O ATOM 695 CB THR A 48 -1.840 -4.889 -12.254 1.00 0.00 C ATOM 696 OG1 THR A 48 -2.373 -6.220 -12.168 1.00 0.00 O ATOM 697 CG2 THR A 48 -2.787 -4.014 -13.063 1.00 0.00 C ATOM 0 H THR A 48 -0.266 -6.827 -12.046 1.00 0.00 H new ATOM 0 HA THR A 48 -0.538 -4.667 -13.947 1.00 0.00 H new ATOM 0 HB THR A 48 -1.745 -4.461 -11.256 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.012 -6.666 -11.374 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.767 -4.002 -12.587 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.394 -2.998 -13.110 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.879 -4.414 -14.073 1.00 0.00 H new ATOM 705 N SER A 49 0.119 -2.675 -12.250 1.00 0.00 N ATOM 706 CA SER A 49 0.945 -1.650 -11.664 1.00 0.00 C ATOM 707 C SER A 49 0.087 -0.484 -11.208 1.00 0.00 C ATOM 708 O SER A 49 -0.910 -0.158 -11.850 1.00 0.00 O ATOM 709 CB SER A 49 2.009 -1.182 -12.665 1.00 0.00 C ATOM 710 OG SER A 49 2.835 -2.265 -13.068 1.00 0.00 O ATOM 0 H SER A 49 -0.742 -2.336 -12.678 1.00 0.00 H new ATOM 0 HA SER A 49 1.455 -2.065 -10.794 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.525 -0.744 -13.538 1.00 0.00 H new ATOM 0 HB3 SER A 49 2.621 -0.401 -12.213 1.00 0.00 H new ATOM 0 HG SER A 49 3.505 -1.945 -13.707 1.00 0.00 H new ATOM 716 N PRO A 50 0.447 0.139 -10.075 1.00 0.00 N ATOM 717 CA PRO A 50 -0.326 1.240 -9.496 1.00 0.00 C ATOM 718 C PRO A 50 -0.510 2.398 -10.460 1.00 0.00 C ATOM 719 O PRO A 50 -1.538 3.071 -10.434 1.00 0.00 O ATOM 720 CB PRO A 50 0.500 1.671 -8.279 1.00 0.00 C ATOM 721 CG PRO A 50 1.344 0.489 -7.949 1.00 0.00 C ATOM 722 CD PRO A 50 1.628 -0.194 -9.257 1.00 0.00 C ATOM 0 HA PRO A 50 -1.339 0.927 -9.243 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.113 2.543 -8.507 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -0.143 1.943 -7.442 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.269 0.794 -7.459 1.00 0.00 H new ATOM 0 HG3 PRO A 50 0.826 -0.181 -7.263 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.549 0.173 -9.711 1.00 0.00 H new ATOM 0 HD3 PRO A 50 1.741 -1.271 -9.133 1.00 0.00 H new ATOM 730 N ASP A 51 0.478 2.602 -11.322 1.00 0.00 N ATOM 731 CA ASP A 51 0.404 3.643 -12.345 1.00 0.00 C ATOM 732 C ASP A 51 -0.814 3.426 -13.229 1.00 0.00 C ATOM 733 O ASP A 51 -1.433 4.377 -13.695 1.00 0.00 O ATOM 734 CB ASP A 51 1.678 3.645 -13.201 1.00 0.00 C ATOM 735 CG ASP A 51 1.554 4.516 -14.438 1.00 0.00 C ATOM 736 OD1 ASP A 51 1.459 5.755 -14.294 1.00 0.00 O ATOM 737 OD2 ASP A 51 1.541 3.968 -15.558 1.00 0.00 O ATOM 0 H ASP A 51 1.342 2.061 -11.335 1.00 0.00 H new ATOM 0 HA ASP A 51 0.314 4.609 -11.848 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.515 3.996 -12.598 1.00 0.00 H new ATOM 0 HB3 ASP A 51 1.909 2.623 -13.503 1.00 0.00 H new ATOM 742 N ALA A 52 -1.179 2.166 -13.414 1.00 0.00 N ATOM 743 CA ALA A 52 -2.299 1.820 -14.273 1.00 0.00 C ATOM 744 C ALA A 52 -3.614 2.105 -13.565 1.00 0.00 C ATOM 745 O ALA A 52 -4.611 2.455 -14.193 1.00 0.00 O ATOM 746 CB ALA A 52 -2.221 0.359 -14.691 1.00 0.00 C ATOM 0 H ALA A 52 -0.716 1.367 -12.981 1.00 0.00 H new ATOM 0 HA ALA A 52 -2.250 2.435 -15.172 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.068 0.119 -15.334 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.292 0.185 -15.234 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.247 -0.275 -13.805 1.00 0.00 H new ATOM 752 N LEU A 53 -3.593 1.975 -12.247 1.00 0.00 N ATOM 753 CA LEU A 53 -4.787 2.158 -11.437 1.00 0.00 C ATOM 754 C LEU A 53 -5.042 3.638 -11.211 1.00 0.00 C ATOM 755 O LEU A 53 -6.155 4.124 -11.410 1.00 0.00 O ATOM 756 CB LEU A 53 -4.639 1.439 -10.102 1.00 0.00 C ATOM 757 CG LEU A 53 -4.567 -0.082 -10.199 1.00 0.00 C ATOM 758 CD1 LEU A 53 -3.363 -0.606 -9.435 1.00 0.00 C ATOM 759 CD2 LEU A 53 -5.845 -0.711 -9.674 1.00 0.00 C ATOM 0 H LEU A 53 -2.756 1.742 -11.713 1.00 0.00 H new ATOM 0 HA LEU A 53 -5.638 1.731 -11.968 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -3.737 1.801 -9.609 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -5.481 1.709 -9.465 1.00 0.00 H new ATOM 0 HG LEU A 53 -4.456 -0.355 -11.248 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -3.326 -1.692 -9.514 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.452 -0.181 -9.856 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -3.446 -0.321 -8.386 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -5.775 -1.796 -9.751 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -5.987 -0.430 -8.630 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -6.692 -0.359 -10.263 1.00 0.00 H new ATOM 771 N THR A 54 -3.995 4.350 -10.810 1.00 0.00 N ATOM 772 CA THR A 54 -4.062 5.790 -10.645 1.00 0.00 C ATOM 773 C THR A 54 -4.548 6.441 -11.940 1.00 0.00 C ATOM 774 O THR A 54 -5.453 7.278 -11.933 1.00 0.00 O ATOM 775 CB THR A 54 -2.681 6.363 -10.267 1.00 0.00 C ATOM 776 OG1 THR A 54 -2.082 5.555 -9.247 1.00 0.00 O ATOM 777 CG2 THR A 54 -2.797 7.796 -9.776 1.00 0.00 C ATOM 0 H THR A 54 -3.084 3.946 -10.593 1.00 0.00 H new ATOM 0 HA THR A 54 -4.763 6.009 -9.840 1.00 0.00 H new ATOM 0 HB THR A 54 -2.055 6.354 -11.160 1.00 0.00 H new ATOM 0 HG1 THR A 54 -1.729 4.733 -9.646 1.00 0.00 H new ATOM 0 HG21 THR A 54 -1.808 8.173 -9.517 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.227 8.416 -10.562 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.439 7.828 -8.896 1.00 0.00 H new ATOM 785 N ALA A 55 -3.956 6.013 -13.053 1.00 0.00 N ATOM 786 CA ALA A 55 -4.333 6.507 -14.372 1.00 0.00 C ATOM 787 C ALA A 55 -5.749 6.080 -14.731 1.00 0.00 C ATOM 788 O ALA A 55 -6.488 6.833 -15.358 1.00 0.00 O ATOM 789 CB ALA A 55 -3.354 6.024 -15.430 1.00 0.00 C ATOM 0 H ALA A 55 -3.208 5.320 -13.065 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.301 7.596 -14.340 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.656 6.405 -16.406 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.354 6.386 -15.192 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -3.350 4.934 -15.451 1.00 0.00 H new ATOM 795 N ALA A 56 -6.125 4.865 -14.339 1.00 0.00 N ATOM 796 CA ALA A 56 -7.476 4.375 -14.583 1.00 0.00 C ATOM 797 C ALA A 56 -8.499 5.259 -13.886 1.00 0.00 C ATOM 798 O ALA A 56 -9.548 5.561 -14.442 1.00 0.00 O ATOM 799 CB ALA A 56 -7.626 2.932 -14.122 1.00 0.00 C ATOM 0 H ALA A 56 -5.516 4.206 -13.854 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.656 4.410 -15.657 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -8.643 2.592 -14.316 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -6.923 2.301 -14.666 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -7.419 2.868 -13.054 1.00 0.00 H new ATOM 805 N VAL A 57 -8.175 5.685 -12.674 1.00 0.00 N ATOM 806 CA VAL A 57 -9.057 6.549 -11.907 1.00 0.00 C ATOM 807 C VAL A 57 -9.033 7.967 -12.467 1.00 0.00 C ATOM 808 O VAL A 57 -10.075 8.618 -12.570 1.00 0.00 O ATOM 809 CB VAL A 57 -8.671 6.584 -10.412 1.00 0.00 C ATOM 810 CG1 VAL A 57 -9.669 7.417 -9.621 1.00 0.00 C ATOM 811 CG2 VAL A 57 -8.590 5.176 -9.842 1.00 0.00 C ATOM 0 H VAL A 57 -7.304 5.445 -12.200 1.00 0.00 H new ATOM 0 HA VAL A 57 -10.062 6.136 -11.991 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.688 7.046 -10.327 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.380 7.430 -8.570 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -9.679 8.436 -10.007 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -10.664 6.982 -9.719 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -8.317 5.225 -8.788 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.558 4.686 -9.943 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.837 4.606 -10.386 1.00 0.00 H new ATOM 821 N ALA A 58 -7.845 8.437 -12.838 1.00 0.00 N ATOM 822 CA ALA A 58 -7.707 9.770 -13.416 1.00 0.00 C ATOM 823 C ALA A 58 -8.441 9.849 -14.752 1.00 0.00 C ATOM 824 O ALA A 58 -9.166 10.806 -15.025 1.00 0.00 O ATOM 825 CB ALA A 58 -6.238 10.126 -13.590 1.00 0.00 C ATOM 0 H ALA A 58 -6.971 7.919 -12.750 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.156 10.492 -12.733 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -6.154 11.123 -14.022 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -5.742 10.108 -12.620 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.764 9.402 -14.253 1.00 0.00 H new ATOM 831 N GLY A 59 -8.263 8.815 -15.567 1.00 0.00 N ATOM 832 CA GLY A 59 -8.917 8.753 -16.860 1.00 0.00 C ATOM 833 C GLY A 59 -10.380 8.375 -16.755 1.00 0.00 C ATOM 834 O GLY A 59 -11.126 8.488 -17.729 1.00 0.00 O ATOM 0 H GLY A 59 -7.672 8.012 -15.352 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.830 9.721 -17.354 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.402 8.027 -17.489 1.00 0.00 H new ATOM 838 N LEU A 60 -10.794 7.911 -15.583 1.00 0.00 N ATOM 839 CA LEU A 60 -12.204 7.615 -15.335 1.00 0.00 C ATOM 840 C LEU A 60 -12.990 8.894 -15.062 1.00 0.00 C ATOM 841 O LEU A 60 -14.197 8.853 -14.830 1.00 0.00 O ATOM 842 CB LEU A 60 -12.359 6.653 -14.160 1.00 0.00 C ATOM 843 CG LEU A 60 -13.058 5.332 -14.482 1.00 0.00 C ATOM 844 CD1 LEU A 60 -14.566 5.518 -14.523 1.00 0.00 C ATOM 845 CD2 LEU A 60 -12.555 4.755 -15.797 1.00 0.00 C ATOM 0 H LEU A 60 -10.178 7.731 -14.790 1.00 0.00 H new ATOM 0 HA LEU A 60 -12.604 7.142 -16.232 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.369 6.433 -13.760 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.917 7.157 -13.371 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.820 4.624 -13.688 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -15.044 4.566 -14.754 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -14.915 5.874 -13.554 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.822 6.248 -15.291 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -13.068 3.816 -16.002 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -12.754 5.461 -16.604 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -11.482 4.575 -15.729 1.00 0.00 H new ATOM 857 N GLY A 61 -12.298 10.025 -15.079 1.00 0.00 N ATOM 858 CA GLY A 61 -12.948 11.300 -14.843 1.00 0.00 C ATOM 859 C GLY A 61 -12.751 11.773 -13.421 1.00 0.00 C ATOM 860 O GLY A 61 -13.102 12.901 -13.071 1.00 0.00 O ATOM 0 H GLY A 61 -11.295 10.083 -15.253 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -12.550 12.044 -15.533 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -14.014 11.209 -15.052 1.00 0.00 H new ATOM 864 N TYR A 62 -12.186 10.905 -12.600 1.00 0.00 N ATOM 865 CA TYR A 62 -11.919 11.229 -11.211 1.00 0.00 C ATOM 866 C TYR A 62 -10.444 11.562 -11.036 1.00 0.00 C ATOM 867 O TYR A 62 -9.784 12.008 -11.974 1.00 0.00 O ATOM 868 CB TYR A 62 -12.301 10.057 -10.299 1.00 0.00 C ATOM 869 CG TYR A 62 -13.704 9.532 -10.513 1.00 0.00 C ATOM 870 CD1 TYR A 62 -14.793 10.138 -9.899 1.00 0.00 C ATOM 871 CD2 TYR A 62 -13.940 8.438 -11.335 1.00 0.00 C ATOM 872 CE1 TYR A 62 -16.079 9.668 -10.095 1.00 0.00 C ATOM 873 CE2 TYR A 62 -15.223 7.962 -11.539 1.00 0.00 C ATOM 874 CZ TYR A 62 -16.280 8.549 -10.895 1.00 0.00 C ATOM 875 OH TYR A 62 -17.568 8.114 -11.120 1.00 0.00 O ATOM 0 H TYR A 62 -11.902 9.965 -12.874 1.00 0.00 H new ATOM 0 HA TYR A 62 -12.522 12.094 -10.933 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -11.593 9.243 -10.457 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -12.198 10.372 -9.260 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -14.633 10.992 -9.257 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -13.109 7.951 -11.823 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -16.918 10.165 -9.631 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -15.391 7.129 -12.205 1.00 0.00 H new ATOM 0 HH TYR A 62 -17.546 7.222 -11.525 1.00 0.00 H new ATOM 885 N LYS A 63 -9.934 11.336 -9.838 1.00 0.00 N ATOM 886 CA LYS A 63 -8.533 11.566 -9.547 1.00 0.00 C ATOM 887 C LYS A 63 -8.101 10.704 -8.374 1.00 0.00 C ATOM 888 O LYS A 63 -8.864 10.507 -7.424 1.00 0.00 O ATOM 889 CB LYS A 63 -8.276 13.042 -9.232 1.00 0.00 C ATOM 890 CG LYS A 63 -6.827 13.456 -9.421 1.00 0.00 C ATOM 891 CD LYS A 63 -6.482 14.679 -8.588 1.00 0.00 C ATOM 892 CE LYS A 63 -5.329 15.454 -9.201 1.00 0.00 C ATOM 893 NZ LYS A 63 -5.701 16.857 -9.515 1.00 0.00 N ATOM 0 H LYS A 63 -10.476 10.990 -9.046 1.00 0.00 H new ATOM 0 HA LYS A 63 -7.950 11.297 -10.428 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -8.908 13.658 -9.872 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -8.572 13.243 -8.202 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -6.173 12.630 -9.144 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -6.643 13.669 -10.474 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -7.356 15.325 -8.507 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.219 14.371 -7.576 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -4.484 15.449 -8.513 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -5.001 14.954 -10.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -4.884 17.348 -9.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -6.491 16.864 -10.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -5.989 17.343 -8.642 1.00 0.00 H new ATOM 907 N ALA A 64 -6.895 10.178 -8.451 1.00 0.00 N ATOM 908 CA ALA A 64 -6.345 9.376 -7.376 1.00 0.00 C ATOM 909 C ALA A 64 -4.866 9.664 -7.215 1.00 0.00 C ATOM 910 O ALA A 64 -4.211 10.118 -8.152 1.00 0.00 O ATOM 911 CB ALA A 64 -6.574 7.896 -7.641 1.00 0.00 C ATOM 0 H ALA A 64 -6.274 10.292 -9.252 1.00 0.00 H new ATOM 0 HA ALA A 64 -6.855 9.639 -6.450 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -6.154 7.311 -6.823 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -7.644 7.701 -7.715 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -6.088 7.614 -8.575 1.00 0.00 H new ATOM 917 N THR A 65 -4.358 9.437 -6.021 1.00 0.00 N ATOM 918 CA THR A 65 -2.943 9.595 -5.749 1.00 0.00 C ATOM 919 C THR A 65 -2.479 8.548 -4.747 1.00 0.00 C ATOM 920 O THR A 65 -2.925 8.535 -3.597 1.00 0.00 O ATOM 921 CB THR A 65 -2.628 11.000 -5.203 1.00 0.00 C ATOM 922 OG1 THR A 65 -3.838 11.763 -5.071 1.00 0.00 O ATOM 923 CG2 THR A 65 -1.661 11.731 -6.124 1.00 0.00 C ATOM 0 H THR A 65 -4.910 9.140 -5.216 1.00 0.00 H new ATOM 0 HA THR A 65 -2.410 9.463 -6.691 1.00 0.00 H new ATOM 0 HB THR A 65 -2.163 10.888 -4.223 1.00 0.00 H new ATOM 0 HG1 THR A 65 -3.627 12.654 -4.722 1.00 0.00 H new ATOM 0 HG21 THR A 65 -1.452 12.721 -5.720 1.00 0.00 H new ATOM 0 HG22 THR A 65 -0.732 11.166 -6.198 1.00 0.00 H new ATOM 0 HG23 THR A 65 -2.106 11.830 -7.114 1.00 0.00 H new ATOM 931 N LEU A 66 -1.617 7.646 -5.194 1.00 0.00 N ATOM 932 CA LEU A 66 -1.049 6.638 -4.314 1.00 0.00 C ATOM 933 C LEU A 66 -0.227 7.315 -3.225 1.00 0.00 C ATOM 934 O LEU A 66 0.429 8.327 -3.475 1.00 0.00 O ATOM 935 CB LEU A 66 -0.170 5.671 -5.108 1.00 0.00 C ATOM 936 CG LEU A 66 0.114 4.331 -4.421 1.00 0.00 C ATOM 937 CD1 LEU A 66 -0.708 3.220 -5.057 1.00 0.00 C ATOM 938 CD2 LEU A 66 1.598 4.002 -4.488 1.00 0.00 C ATOM 0 H LEU A 66 -1.296 7.593 -6.161 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.860 6.072 -3.855 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -0.649 5.475 -6.067 1.00 0.00 H new ATOM 0 HB3 LEU A 66 0.780 6.160 -5.320 1.00 0.00 H new ATOM 0 HG LEU A 66 -0.173 4.414 -3.373 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.493 2.276 -4.556 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.769 3.450 -4.958 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.452 3.137 -6.113 1.00 0.00 H new ATOM 0 HD21 LEU A 66 1.782 3.047 -3.995 1.00 0.00 H new ATOM 0 HD22 LEU A 66 1.910 3.938 -5.530 1.00 0.00 H new ATOM 0 HD23 LEU A 66 2.167 4.785 -3.986 1.00 0.00 H new ATOM 950 N ALA A 67 -0.231 6.744 -2.031 1.00 0.00 N ATOM 951 CA ALA A 67 0.452 7.356 -0.898 1.00 0.00 C ATOM 952 C ALA A 67 1.124 6.291 -0.051 1.00 0.00 C ATOM 953 O ALA A 67 1.379 6.498 1.136 1.00 0.00 O ATOM 954 CB ALA A 67 -0.530 8.163 -0.064 1.00 0.00 C ATOM 0 H ALA A 67 -0.697 5.862 -1.820 1.00 0.00 H new ATOM 0 HA ALA A 67 1.220 8.031 -1.275 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.007 8.614 0.779 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -0.971 8.947 -0.679 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -1.317 7.507 0.307 1.00 0.00 H new ATOM 960 N ASP A 68 1.387 5.159 -0.708 1.00 0.00 N ATOM 961 CA ASP A 68 2.127 4.021 -0.149 1.00 0.00 C ATOM 962 C ASP A 68 1.949 3.841 1.354 1.00 0.00 C ATOM 963 O ASP A 68 2.741 4.340 2.152 1.00 0.00 O ATOM 964 CB ASP A 68 3.608 4.146 -0.470 1.00 0.00 C ATOM 965 CG ASP A 68 4.359 2.873 -0.158 1.00 0.00 C ATOM 966 OD1 ASP A 68 3.873 1.779 -0.523 1.00 0.00 O ATOM 967 OD2 ASP A 68 5.442 2.960 0.453 1.00 0.00 O ATOM 0 H ASP A 68 1.084 5.003 -1.669 1.00 0.00 H new ATOM 0 HA ASP A 68 1.704 3.135 -0.622 1.00 0.00 H new ATOM 0 HB2 ASP A 68 3.732 4.392 -1.525 1.00 0.00 H new ATOM 0 HB3 ASP A 68 4.036 4.970 0.102 1.00 0.00 H new ATOM 972 N ALA A 69 0.917 3.112 1.725 1.00 0.00 N ATOM 973 CA ALA A 69 0.670 2.788 3.116 1.00 0.00 C ATOM 974 C ALA A 69 0.030 1.417 3.194 1.00 0.00 C ATOM 975 O ALA A 69 -0.515 1.067 4.254 1.00 0.00 O ATOM 976 CB ALA A 69 -0.216 3.842 3.770 1.00 0.00 C ATOM 977 OXT ALA A 69 0.070 0.695 2.170 1.00 0.00 O ATOM 0 H ALA A 69 0.229 2.729 1.076 1.00 0.00 H new ATOM 0 HA ALA A 69 1.615 2.777 3.659 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.387 3.577 4.813 1.00 0.00 H new ATOM 0 HB2 ALA A 69 0.276 4.813 3.718 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.171 3.890 3.247 1.00 0.00 H new TER 983 ALA A 69 HETATM 984 HG HG A 70 -19.139 11.357 -4.072 1.00 0.00 HG2+