USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 429 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 24 THR OG1 : rot 55:sc= 0.177 USER MOD Set 1.2: A 65 ASN : amide:sc= -0.676 K(o=-0.5,f=-8.4!) USER MOD Single : A 1 ILE N :NH3+ 154:sc= -0.118 (180deg=-0.498) USER MOD Single : A 2 THR OG1 : rot 83:sc= 1.23 USER MOD Single : A 4 TYR OH : rot 61:sc= 0.365 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.841 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.238 USER MOD Single : A 12 SER OG : rot 180:sc= -0.429 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.548 K(o=-0.55,f=-8.8!) USER MOD Single : A 20 ASN : amide:sc= -0.427 K(o=-0.43,f=-1.4) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -154:sc= -3.56! (180deg=-5.53!) USER MOD Single : A 26 THR OG1 : rot -5:sc= -0.386! USER MOD Single : A 28 CYS SG : rot 20:sc= -2.25! USER MOD Single : A 37 LYS NZ :NH3+ 165:sc= -0.0559 (180deg=-0.325) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot -115:sc= 0.347 USER MOD Single : A 54 GLN : amide:sc= -10.7! C(o=-11!,f=-3.8!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= -3.19 (180deg=-3.19) USER MOD Single : A 60 SER OG : rot -16:sc= 1.03 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 HIS : no HD1:sc= -0.747 K(o=-0.75,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 15.742 4.394 0.103 1.00 0.29 N ATOM 2 CA ILE A 1 14.445 4.331 -0.620 1.00 0.23 C ATOM 3 C ILE A 1 13.298 4.809 0.263 1.00 0.20 C ATOM 4 O ILE A 1 13.324 4.640 1.482 1.00 0.27 O ATOM 5 CB ILE A 1 14.141 2.897 -1.103 1.00 0.22 C ATOM 6 CG1 ILE A 1 12.729 2.810 -1.686 1.00 0.20 C ATOM 7 CG2 ILE A 1 14.309 1.908 0.038 1.00 0.28 C ATOM 8 CD1 ILE A 1 12.377 1.447 -2.241 1.00 0.19 C ATOM 0 H1 ILE A 1 16.399 3.696 -0.301 1.00 0.29 H new ATOM 0 H2 ILE A 1 16.147 5.347 0.007 1.00 0.29 H new ATOM 0 H3 ILE A 1 15.589 4.183 1.110 1.00 0.29 H new ATOM 0 HA ILE A 1 14.533 4.989 -1.484 1.00 0.23 H new ATOM 0 HB ILE A 1 14.850 2.642 -1.890 1.00 0.22 H new ATOM 0 HG12 ILE A 1 12.010 3.072 -0.910 1.00 0.20 H new ATOM 0 HG13 ILE A 1 12.628 3.551 -2.479 1.00 0.20 H new ATOM 0 HG21 ILE A 1 14.091 0.901 -0.318 1.00 0.28 H new ATOM 0 HG22 ILE A 1 15.334 1.949 0.407 1.00 0.28 H new ATOM 0 HG23 ILE A 1 13.623 2.164 0.845 1.00 0.28 H new ATOM 0 HD11 ILE A 1 11.361 1.466 -2.635 1.00 0.19 H new ATOM 0 HD12 ILE A 1 13.072 1.189 -3.040 1.00 0.19 H new ATOM 0 HD13 ILE A 1 12.444 0.703 -1.448 1.00 0.19 H new ATOM 22 N THR A 2 12.295 5.411 -0.368 1.00 0.18 N ATOM 23 CA THR A 2 11.132 5.912 0.339 1.00 0.17 C ATOM 24 C THR A 2 9.847 5.333 -0.246 1.00 0.20 C ATOM 25 O THR A 2 9.824 4.894 -1.396 1.00 0.27 O ATOM 26 CB THR A 2 11.061 7.446 0.269 1.00 0.19 C ATOM 27 OG1 THR A 2 11.437 7.896 -1.038 1.00 0.26 O ATOM 28 CG2 THR A 2 11.965 8.079 1.312 1.00 0.19 C ATOM 0 H THR A 2 12.269 5.562 -1.376 1.00 0.18 H new ATOM 0 HA THR A 2 11.230 5.602 1.379 1.00 0.17 H new ATOM 0 HB THR A 2 10.034 7.749 0.473 1.00 0.19 H new ATOM 0 HG1 THR A 2 10.665 7.837 -1.639 1.00 0.26 H new ATOM 0 HG21 THR A 2 11.897 9.165 1.242 1.00 0.19 H new ATOM 0 HG22 THR A 2 11.653 7.759 2.306 1.00 0.19 H new ATOM 0 HG23 THR A 2 12.995 7.768 1.138 1.00 0.19 H new ATOM 36 N CYS A 3 8.783 5.334 0.551 1.00 0.16 N ATOM 37 CA CYS A 3 7.490 4.815 0.104 1.00 0.19 C ATOM 38 C CYS A 3 6.353 5.651 0.697 1.00 0.19 C ATOM 39 O CYS A 3 6.542 6.324 1.710 1.00 0.27 O ATOM 40 CB CYS A 3 7.323 3.346 0.515 1.00 0.24 C ATOM 41 SG CYS A 3 8.862 2.367 0.469 1.00 0.41 S ATOM 0 H CYS A 3 8.788 5.687 1.508 1.00 0.16 H new ATOM 0 HA CYS A 3 7.454 4.879 -0.984 1.00 0.19 H new ATOM 0 HB2 CYS A 3 6.914 3.309 1.525 1.00 0.24 H new ATOM 0 HB3 CYS A 3 6.590 2.879 -0.143 1.00 0.24 H new ATOM 46 N TYR A 4 5.173 5.608 0.072 1.00 0.16 N ATOM 47 CA TYR A 4 4.034 6.376 0.559 1.00 0.18 C ATOM 48 C TYR A 4 3.227 5.600 1.589 1.00 0.23 C ATOM 49 O TYR A 4 3.178 4.371 1.566 1.00 0.26 O ATOM 50 CB TYR A 4 3.135 6.780 -0.606 1.00 0.20 C ATOM 51 CG TYR A 4 3.722 7.852 -1.503 1.00 0.20 C ATOM 52 CD1 TYR A 4 4.748 8.662 -1.044 1.00 0.31 C ATOM 53 CD2 TYR A 4 3.264 8.049 -2.802 1.00 0.33 C ATOM 54 CE1 TYR A 4 5.303 9.640 -1.846 1.00 0.36 C ATOM 55 CE2 TYR A 4 3.815 9.024 -3.612 1.00 0.35 C ATOM 56 CZ TYR A 4 4.766 9.821 -3.166 1.00 0.28 C ATOM 57 OH TYR A 4 5.385 10.788 -3.932 1.00 0.35 O ATOM 0 H TYR A 4 4.987 5.054 -0.764 1.00 0.16 H new ATOM 0 HA TYR A 4 4.425 7.270 1.046 1.00 0.18 H new ATOM 0 HB2 TYR A 4 2.920 5.897 -1.207 1.00 0.20 H new ATOM 0 HB3 TYR A 4 2.184 7.135 -0.210 1.00 0.20 H new ATOM 0 HD1 TYR A 4 5.121 8.526 -0.040 1.00 0.31 H new ATOM 0 HD2 TYR A 4 2.465 7.430 -3.183 1.00 0.33 H new ATOM 0 HE1 TYR A 4 6.119 10.252 -1.490 1.00 0.36 H new ATOM 0 HE2 TYR A 4 3.461 9.135 -4.626 1.00 0.35 H new ATOM 0 HH TYR A 4 6.328 10.553 -4.056 1.00 0.35 H new ATOM 67 N LYS A 5 2.603 6.341 2.497 1.00 0.32 N ATOM 68 CA LYS A 5 1.781 5.753 3.547 1.00 0.40 C ATOM 69 C LYS A 5 0.347 5.547 3.062 1.00 0.49 C ATOM 70 O LYS A 5 0.007 5.905 1.937 1.00 0.86 O ATOM 71 CB LYS A 5 1.793 6.654 4.781 1.00 0.58 C ATOM 72 CG LYS A 5 3.190 6.937 5.306 1.00 0.92 C ATOM 73 CD LYS A 5 3.219 8.183 6.176 1.00 1.68 C ATOM 74 CE LYS A 5 2.454 7.980 7.475 1.00 2.11 C ATOM 75 NZ LYS A 5 2.513 9.185 8.347 1.00 2.69 N ATOM 0 H LYS A 5 2.652 7.359 2.526 1.00 0.32 H new ATOM 0 HA LYS A 5 2.197 4.780 3.808 1.00 0.40 H new ATOM 0 HB2 LYS A 5 1.306 7.598 4.537 1.00 0.58 H new ATOM 0 HB3 LYS A 5 1.204 6.186 5.570 1.00 0.58 H new ATOM 0 HG2 LYS A 5 3.543 6.082 5.882 1.00 0.92 H new ATOM 0 HG3 LYS A 5 3.876 7.062 4.468 1.00 0.92 H new ATOM 0 HD2 LYS A 5 4.253 8.447 6.400 1.00 1.68 H new ATOM 0 HD3 LYS A 5 2.788 9.020 5.627 1.00 1.68 H new ATOM 0 HE2 LYS A 5 1.414 7.745 7.251 1.00 2.11 H new ATOM 0 HE3 LYS A 5 2.866 7.124 8.010 1.00 2.11 H new ATOM 0 HZ1 LYS A 5 1.980 9.007 9.222 1.00 2.69 H new ATOM 0 HZ2 LYS A 5 3.504 9.395 8.582 1.00 2.69 H new ATOM 0 HZ3 LYS A 5 2.096 9.996 7.847 1.00 2.69 H new ATOM 89 N THR A 6 -0.486 4.964 3.918 1.00 0.46 N ATOM 90 CA THR A 6 -1.884 4.702 3.581 1.00 0.50 C ATOM 91 C THR A 6 -2.830 5.858 3.955 1.00 0.60 C ATOM 92 O THR A 6 -3.751 6.159 3.197 1.00 0.64 O ATOM 93 CB THR A 6 -2.393 3.417 4.264 1.00 0.57 C ATOM 94 OG1 THR A 6 -2.761 3.689 5.621 1.00 1.51 O ATOM 95 CG2 THR A 6 -1.329 2.333 4.238 1.00 1.08 C ATOM 0 H THR A 6 -0.217 4.662 4.855 1.00 0.46 H new ATOM 0 HA THR A 6 -1.898 4.588 2.497 1.00 0.50 H new ATOM 0 HB THR A 6 -3.266 3.067 3.714 1.00 0.57 H new ATOM 0 HG1 THR A 6 -3.084 2.866 6.044 1.00 1.51 H new ATOM 0 HG21 THR A 6 -1.711 1.436 4.726 1.00 1.08 H new ATOM 0 HG22 THR A 6 -1.070 2.102 3.205 1.00 1.08 H new ATOM 0 HG23 THR A 6 -0.441 2.682 4.765 1.00 1.08 H new ATOM 103 N PRO A 7 -2.635 6.529 5.118 1.00 0.71 N ATOM 104 CA PRO A 7 -3.528 7.616 5.552 1.00 0.85 C ATOM 105 C PRO A 7 -3.646 8.760 4.548 1.00 0.81 C ATOM 106 O PRO A 7 -2.853 8.874 3.618 1.00 0.76 O ATOM 107 CB PRO A 7 -2.905 8.109 6.865 1.00 0.97 C ATOM 108 CG PRO A 7 -1.511 7.590 6.857 1.00 1.03 C ATOM 109 CD PRO A 7 -1.557 6.297 6.098 1.00 0.76 C ATOM 0 HA PRO A 7 -4.550 7.253 5.658 1.00 0.85 H new ATOM 0 HB2 PRO A 7 -2.919 9.197 6.923 1.00 0.97 H new ATOM 0 HB3 PRO A 7 -3.458 7.737 7.727 1.00 0.97 H new ATOM 0 HG2 PRO A 7 -0.833 8.298 6.381 1.00 1.03 H new ATOM 0 HG3 PRO A 7 -1.147 7.434 7.872 1.00 1.03 H new ATOM 0 HD2 PRO A 7 -0.607 6.081 5.610 1.00 0.76 H new ATOM 0 HD3 PRO A 7 -1.779 5.453 6.751 1.00 0.76 H new ATOM 117 N ILE A 8 -4.657 9.607 4.760 1.00 0.89 N ATOM 118 CA ILE A 8 -4.927 10.751 3.889 1.00 0.90 C ATOM 119 C ILE A 8 -3.656 11.528 3.533 1.00 0.81 C ATOM 120 O ILE A 8 -3.403 11.785 2.356 1.00 0.77 O ATOM 121 CB ILE A 8 -5.950 11.716 4.529 1.00 1.04 C ATOM 122 CG1 ILE A 8 -7.291 11.007 4.734 1.00 1.15 C ATOM 123 CG2 ILE A 8 -6.122 12.961 3.667 1.00 1.08 C ATOM 124 CD1 ILE A 8 -8.305 11.832 5.497 1.00 1.82 C ATOM 0 H ILE A 8 -5.309 9.518 5.539 1.00 0.89 H new ATOM 0 HA ILE A 8 -5.343 10.337 2.970 1.00 0.90 H new ATOM 0 HB ILE A 8 -5.574 12.028 5.503 1.00 1.04 H new ATOM 0 HG12 ILE A 8 -7.707 10.746 3.761 1.00 1.15 H new ATOM 0 HG13 ILE A 8 -7.120 10.073 5.268 1.00 1.15 H new ATOM 0 HG21 ILE A 8 -6.846 13.629 4.133 1.00 1.08 H new ATOM 0 HG22 ILE A 8 -5.164 13.473 3.572 1.00 1.08 H new ATOM 0 HG23 ILE A 8 -6.479 12.673 2.678 1.00 1.08 H new ATOM 0 HD11 ILE A 8 -9.230 11.265 5.603 1.00 1.82 H new ATOM 0 HD12 ILE A 8 -7.910 12.071 6.485 1.00 1.82 H new ATOM 0 HD13 ILE A 8 -8.506 12.755 4.953 1.00 1.82 H new ATOM 136 N PRO A 9 -2.846 11.936 4.536 1.00 0.81 N ATOM 137 CA PRO A 9 -1.603 12.679 4.291 1.00 0.75 C ATOM 138 C PRO A 9 -0.503 11.802 3.715 1.00 0.61 C ATOM 139 O PRO A 9 0.647 11.892 4.137 1.00 0.56 O ATOM 140 CB PRO A 9 -1.206 13.157 5.683 1.00 0.84 C ATOM 141 CG PRO A 9 -1.752 12.110 6.583 1.00 0.89 C ATOM 142 CD PRO A 9 -3.071 11.728 5.981 1.00 0.90 C ATOM 0 HA PRO A 9 -1.746 13.478 3.563 1.00 0.75 H new ATOM 0 HB2 PRO A 9 -0.124 13.246 5.782 1.00 0.84 H new ATOM 0 HB3 PRO A 9 -1.629 14.137 5.906 1.00 0.84 H new ATOM 0 HG2 PRO A 9 -1.082 11.252 6.642 1.00 0.89 H new ATOM 0 HG3 PRO A 9 -1.876 12.488 7.598 1.00 0.89 H new ATOM 0 HD2 PRO A 9 -3.333 10.694 6.204 1.00 0.90 H new ATOM 0 HD3 PRO A 9 -3.883 12.351 6.357 1.00 0.90 H new ATOM 150 N ILE A 10 -0.866 10.941 2.769 1.00 0.58 N ATOM 151 CA ILE A 10 0.093 10.057 2.132 1.00 0.46 C ATOM 152 C ILE A 10 1.409 10.774 1.871 1.00 0.36 C ATOM 153 O ILE A 10 1.528 11.585 0.951 1.00 0.40 O ATOM 154 CB ILE A 10 -0.463 9.471 0.816 1.00 0.52 C ATOM 155 CG1 ILE A 10 -1.385 8.295 1.133 1.00 0.68 C ATOM 156 CG2 ILE A 10 0.666 9.036 -0.110 1.00 0.54 C ATOM 157 CD1 ILE A 10 -2.771 8.429 0.548 1.00 0.61 C ATOM 0 H ILE A 10 -1.822 10.840 2.429 1.00 0.58 H new ATOM 0 HA ILE A 10 0.276 9.232 2.821 1.00 0.46 H new ATOM 0 HB ILE A 10 -1.032 10.244 0.299 1.00 0.52 H new ATOM 0 HG12 ILE A 10 -0.930 7.378 0.758 1.00 0.68 H new ATOM 0 HG13 ILE A 10 -1.466 8.191 2.215 1.00 0.68 H new ATOM 0 HG21 ILE A 10 0.246 8.627 -1.029 1.00 0.54 H new ATOM 0 HG22 ILE A 10 1.293 9.895 -0.348 1.00 0.54 H new ATOM 0 HG23 ILE A 10 1.268 8.274 0.384 1.00 0.54 H new ATOM 0 HD11 ILE A 10 -3.365 7.556 0.817 1.00 0.61 H new ATOM 0 HD12 ILE A 10 -3.247 9.327 0.942 1.00 0.61 H new ATOM 0 HD13 ILE A 10 -2.702 8.501 -0.537 1.00 0.61 H new ATOM 169 N THR A 11 2.386 10.478 2.712 1.00 0.30 N ATOM 170 CA THR A 11 3.703 11.075 2.602 1.00 0.27 C ATOM 171 C THR A 11 4.752 9.997 2.391 1.00 0.22 C ATOM 172 O THR A 11 4.497 8.815 2.629 1.00 0.24 O ATOM 173 CB THR A 11 4.062 11.895 3.856 1.00 0.33 C ATOM 174 OG1 THR A 11 3.687 11.178 5.037 1.00 0.38 O ATOM 175 CG2 THR A 11 3.371 13.251 3.833 1.00 0.39 C ATOM 0 H THR A 11 2.288 9.821 3.486 1.00 0.30 H new ATOM 0 HA THR A 11 3.685 11.748 1.745 1.00 0.27 H new ATOM 0 HB THR A 11 5.140 12.057 3.861 1.00 0.33 H new ATOM 0 HG1 THR A 11 3.921 11.706 5.829 1.00 0.38 H new ATOM 0 HG21 THR A 11 3.640 13.812 4.728 1.00 0.39 H new ATOM 0 HG22 THR A 11 3.687 13.805 2.949 1.00 0.39 H new ATOM 0 HG23 THR A 11 2.291 13.108 3.805 1.00 0.39 H new ATOM 183 N SER A 12 5.926 10.409 1.942 1.00 0.21 N ATOM 184 CA SER A 12 7.009 9.480 1.694 1.00 0.20 C ATOM 185 C SER A 12 7.901 9.344 2.924 1.00 0.25 C ATOM 186 O SER A 12 8.173 10.325 3.616 1.00 0.37 O ATOM 187 CB SER A 12 7.826 9.956 0.498 1.00 0.26 C ATOM 188 OG SER A 12 7.346 11.197 0.012 1.00 0.58 O ATOM 0 H SER A 12 6.151 11.384 1.742 1.00 0.21 H new ATOM 0 HA SER A 12 6.586 8.500 1.475 1.00 0.20 H new ATOM 0 HB2 SER A 12 8.873 10.055 0.785 1.00 0.26 H new ATOM 0 HB3 SER A 12 7.783 9.210 -0.296 1.00 0.26 H new ATOM 0 HG SER A 12 7.888 11.480 -0.754 1.00 0.58 H new ATOM 194 N GLU A 13 8.353 8.123 3.187 1.00 0.19 N ATOM 195 CA GLU A 13 9.213 7.858 4.335 1.00 0.26 C ATOM 196 C GLU A 13 10.291 6.852 3.972 1.00 0.19 C ATOM 197 O GLU A 13 10.049 5.911 3.218 1.00 0.16 O ATOM 198 CB GLU A 13 8.397 7.339 5.519 1.00 0.36 C ATOM 199 CG GLU A 13 7.580 6.097 5.200 1.00 1.32 C ATOM 200 CD GLU A 13 6.917 5.506 6.428 1.00 1.92 C ATOM 201 OE1 GLU A 13 7.588 4.749 7.160 1.00 2.55 O ATOM 202 OE2 GLU A 13 5.724 5.799 6.658 1.00 2.36 O ATOM 0 H GLU A 13 8.139 7.302 2.622 1.00 0.19 H new ATOM 0 HA GLU A 13 9.686 8.797 4.623 1.00 0.26 H new ATOM 0 HB2 GLU A 13 9.073 7.117 6.345 1.00 0.36 H new ATOM 0 HB3 GLU A 13 7.726 8.127 5.860 1.00 0.36 H new ATOM 0 HG2 GLU A 13 6.816 6.348 4.464 1.00 1.32 H new ATOM 0 HG3 GLU A 13 8.227 5.348 4.745 1.00 1.32 H new ATOM 209 N THR A 14 11.482 7.053 4.520 1.00 0.23 N ATOM 210 CA THR A 14 12.601 6.168 4.243 1.00 0.20 C ATOM 211 C THR A 14 12.386 4.795 4.870 1.00 0.21 C ATOM 212 O THR A 14 11.778 4.674 5.933 1.00 0.24 O ATOM 213 CB THR A 14 13.925 6.760 4.755 1.00 0.23 C ATOM 214 OG1 THR A 14 14.063 8.114 4.310 1.00 0.29 O ATOM 215 CG2 THR A 14 15.103 5.939 4.257 1.00 0.25 C ATOM 0 H THR A 14 11.696 7.820 5.157 1.00 0.23 H new ATOM 0 HA THR A 14 12.659 6.060 3.160 1.00 0.20 H new ATOM 0 HB THR A 14 13.913 6.737 5.845 1.00 0.23 H new ATOM 0 HG1 THR A 14 14.908 8.483 4.642 1.00 0.29 H new ATOM 0 HG21 THR A 14 16.032 6.372 4.629 1.00 0.25 H new ATOM 0 HG22 THR A 14 15.011 4.914 4.617 1.00 0.25 H new ATOM 0 HG23 THR A 14 15.113 5.941 3.167 1.00 0.25 H new ATOM 223 N CYS A 15 12.893 3.766 4.200 1.00 0.23 N ATOM 224 CA CYS A 15 12.758 2.397 4.677 1.00 0.29 C ATOM 225 C CYS A 15 13.696 2.114 5.843 1.00 0.28 C ATOM 226 O CYS A 15 14.485 2.968 6.250 1.00 0.29 O ATOM 227 CB CYS A 15 13.048 1.413 3.544 1.00 0.35 C ATOM 228 SG CYS A 15 11.684 1.215 2.356 1.00 0.81 S ATOM 0 H CYS A 15 13.403 3.856 3.321 1.00 0.23 H new ATOM 0 HA CYS A 15 11.732 2.271 5.023 1.00 0.29 H new ATOM 0 HB2 CYS A 15 13.936 1.747 3.007 1.00 0.35 H new ATOM 0 HB3 CYS A 15 13.283 0.440 3.975 1.00 0.35 H new ATOM 233 N ALA A 16 13.594 0.902 6.371 1.00 0.34 N ATOM 234 CA ALA A 16 14.427 0.467 7.483 1.00 0.36 C ATOM 235 C ALA A 16 15.590 -0.378 6.970 1.00 0.32 C ATOM 236 O ALA A 16 15.512 -0.943 5.880 1.00 0.29 O ATOM 237 CB ALA A 16 13.593 -0.325 8.483 1.00 0.39 C ATOM 0 H ALA A 16 12.935 0.196 6.043 1.00 0.34 H new ATOM 0 HA ALA A 16 14.832 1.345 7.986 1.00 0.36 H new ATOM 0 HB1 ALA A 16 14.225 -0.646 9.311 1.00 0.39 H new ATOM 0 HB2 ALA A 16 12.788 0.303 8.864 1.00 0.39 H new ATOM 0 HB3 ALA A 16 13.168 -1.200 7.991 1.00 0.39 H new ATOM 243 N PRO A 17 16.690 -0.478 7.741 1.00 0.38 N ATOM 244 CA PRO A 17 17.856 -1.268 7.336 1.00 0.40 C ATOM 245 C PRO A 17 17.493 -2.720 7.056 1.00 0.35 C ATOM 246 O PRO A 17 16.900 -3.398 7.896 1.00 0.36 O ATOM 247 CB PRO A 17 18.808 -1.171 8.534 1.00 0.50 C ATOM 248 CG PRO A 17 17.970 -0.680 9.668 1.00 0.61 C ATOM 249 CD PRO A 17 16.889 0.159 9.052 1.00 0.47 C ATOM 0 HA PRO A 17 18.294 -0.896 6.410 1.00 0.40 H new ATOM 0 HB2 PRO A 17 19.251 -2.140 8.764 1.00 0.50 H new ATOM 0 HB3 PRO A 17 19.630 -0.486 8.328 1.00 0.50 H new ATOM 0 HG2 PRO A 17 17.545 -1.513 10.228 1.00 0.61 H new ATOM 0 HG3 PRO A 17 18.566 -0.095 10.369 1.00 0.61 H new ATOM 0 HD2 PRO A 17 15.978 0.147 9.650 1.00 0.47 H new ATOM 0 HD3 PRO A 17 17.192 1.201 8.954 1.00 0.47 H new ATOM 257 N GLY A 18 17.854 -3.189 5.868 1.00 0.36 N ATOM 258 CA GLY A 18 17.556 -4.555 5.482 1.00 0.35 C ATOM 259 C GLY A 18 16.529 -4.626 4.368 1.00 0.32 C ATOM 260 O GLY A 18 16.512 -5.578 3.589 1.00 0.34 O ATOM 0 H GLY A 18 18.350 -2.645 5.162 1.00 0.36 H new ATOM 0 HA2 GLY A 18 18.473 -5.048 5.160 1.00 0.35 H new ATOM 0 HA3 GLY A 18 17.187 -5.103 6.349 1.00 0.35 H new ATOM 264 N GLN A 19 15.669 -3.612 4.295 1.00 0.28 N ATOM 265 CA GLN A 19 14.634 -3.560 3.265 1.00 0.26 C ATOM 266 C GLN A 19 15.080 -2.667 2.109 1.00 0.20 C ATOM 267 O GLN A 19 16.076 -1.951 2.222 1.00 0.41 O ATOM 268 CB GLN A 19 13.315 -3.040 3.847 1.00 0.40 C ATOM 269 CG GLN A 19 13.226 -3.131 5.360 1.00 0.48 C ATOM 270 CD GLN A 19 11.952 -2.514 5.898 1.00 0.59 C ATOM 271 OE1 GLN A 19 11.906 -1.327 6.216 1.00 1.44 O ATOM 272 NE2 GLN A 19 10.908 -3.318 5.993 1.00 0.53 N ATOM 0 H GLN A 19 15.668 -2.818 4.935 1.00 0.28 H new ATOM 0 HA GLN A 19 14.475 -4.572 2.892 1.00 0.26 H new ATOM 0 HB2 GLN A 19 13.183 -2.000 3.548 1.00 0.40 H new ATOM 0 HB3 GLN A 19 12.491 -3.604 3.411 1.00 0.40 H new ATOM 0 HG2 GLN A 19 13.277 -4.177 5.663 1.00 0.48 H new ATOM 0 HG3 GLN A 19 14.086 -2.629 5.803 1.00 0.48 H new ATOM 0 HE21 GLN A 19 10.991 -4.297 5.718 1.00 0.53 H new ATOM 0 HE22 GLN A 19 10.019 -2.960 6.342 1.00 0.53 H new ATOM 281 N ASN A 20 14.342 -2.708 1.000 1.00 0.19 N ATOM 282 CA ASN A 20 14.684 -1.895 -0.165 1.00 0.21 C ATOM 283 C ASN A 20 13.526 -1.819 -1.160 1.00 0.17 C ATOM 284 O ASN A 20 13.670 -1.260 -2.248 1.00 0.21 O ATOM 285 CB ASN A 20 15.927 -2.464 -0.853 1.00 0.36 C ATOM 286 CG ASN A 20 16.451 -1.559 -1.951 1.00 1.26 C ATOM 287 OD1 ASN A 20 16.307 -0.338 -1.886 1.00 2.05 O ATOM 288 ND2 ASN A 20 17.063 -2.154 -2.968 1.00 2.02 N ATOM 0 H ASN A 20 13.512 -3.289 0.884 1.00 0.19 H new ATOM 0 HA ASN A 20 14.891 -0.883 0.184 1.00 0.21 H new ATOM 0 HB2 ASN A 20 16.710 -2.619 -0.111 1.00 0.36 H new ATOM 0 HB3 ASN A 20 15.689 -3.441 -1.275 1.00 0.36 H new ATOM 0 HD21 ASN A 20 17.436 -1.596 -3.736 1.00 2.02 H new ATOM 0 HD22 ASN A 20 17.160 -3.169 -2.981 1.00 2.02 H new ATOM 295 N LEU A 21 12.379 -2.379 -0.790 1.00 0.18 N ATOM 296 CA LEU A 21 11.209 -2.363 -1.660 1.00 0.18 C ATOM 297 C LEU A 21 9.979 -1.832 -0.938 1.00 0.21 C ATOM 298 O LEU A 21 9.903 -1.853 0.284 1.00 0.39 O ATOM 299 CB LEU A 21 10.906 -3.768 -2.176 1.00 0.21 C ATOM 300 CG LEU A 21 11.712 -4.210 -3.394 1.00 0.70 C ATOM 301 CD1 LEU A 21 11.431 -5.671 -3.693 1.00 1.20 C ATOM 302 CD2 LEU A 21 11.374 -3.346 -4.599 1.00 1.31 C ATOM 0 H LEU A 21 12.235 -2.848 0.104 1.00 0.18 H new ATOM 0 HA LEU A 21 11.441 -1.701 -2.494 1.00 0.18 H new ATOM 0 HB2 LEU A 21 11.082 -4.478 -1.368 1.00 0.21 H new ATOM 0 HB3 LEU A 21 9.846 -3.824 -2.424 1.00 0.21 H new ATOM 0 HG LEU A 21 12.774 -4.091 -3.177 1.00 0.70 H new ATOM 0 HD11 LEU A 21 12.009 -5.982 -4.563 1.00 1.20 H new ATOM 0 HD12 LEU A 21 11.714 -6.279 -2.834 1.00 1.20 H new ATOM 0 HD13 LEU A 21 10.368 -5.803 -3.897 1.00 1.20 H new ATOM 0 HD21 LEU A 21 11.958 -3.676 -5.458 1.00 1.31 H new ATOM 0 HD22 LEU A 21 10.312 -3.437 -4.826 1.00 1.31 H new ATOM 0 HD23 LEU A 21 11.610 -2.305 -4.378 1.00 1.31 H new ATOM 314 N CYS A 22 9.016 -1.360 -1.717 1.00 0.20 N ATOM 315 CA CYS A 22 7.766 -0.844 -1.180 1.00 0.21 C ATOM 316 C CYS A 22 6.625 -1.732 -1.657 1.00 0.20 C ATOM 317 O CYS A 22 6.690 -2.289 -2.754 1.00 0.31 O ATOM 318 CB CYS A 22 7.532 0.601 -1.631 1.00 0.24 C ATOM 319 SG CYS A 22 8.980 1.695 -1.446 1.00 0.35 S ATOM 0 H CYS A 22 9.079 -1.324 -2.734 1.00 0.20 H new ATOM 0 HA CYS A 22 7.814 -0.850 -0.091 1.00 0.21 H new ATOM 0 HB2 CYS A 22 7.227 0.597 -2.677 1.00 0.24 H new ATOM 0 HB3 CYS A 22 6.703 1.017 -1.059 1.00 0.24 H new ATOM 324 N TYR A 23 5.582 -1.873 -0.849 1.00 0.21 N ATOM 325 CA TYR A 23 4.463 -2.717 -1.228 1.00 0.20 C ATOM 326 C TYR A 23 3.131 -2.023 -1.003 1.00 0.19 C ATOM 327 O TYR A 23 2.984 -1.193 -0.103 1.00 0.20 O ATOM 328 CB TYR A 23 4.503 -4.045 -0.463 1.00 0.22 C ATOM 329 CG TYR A 23 4.199 -3.927 1.015 1.00 0.21 C ATOM 330 CD1 TYR A 23 2.889 -3.843 1.467 1.00 0.22 C ATOM 331 CD2 TYR A 23 5.223 -3.884 1.954 1.00 0.22 C ATOM 332 CE1 TYR A 23 2.608 -3.724 2.815 1.00 0.23 C ATOM 333 CE2 TYR A 23 4.952 -3.767 3.299 1.00 0.23 C ATOM 334 CZ TYR A 23 3.638 -3.732 3.730 1.00 0.23 C ATOM 335 OH TYR A 23 3.368 -3.567 5.071 1.00 0.25 O ATOM 0 H TYR A 23 5.490 -1.420 0.060 1.00 0.21 H new ATOM 0 HA TYR A 23 4.557 -2.919 -2.295 1.00 0.20 H new ATOM 0 HB2 TYR A 23 3.787 -4.732 -0.915 1.00 0.22 H new ATOM 0 HB3 TYR A 23 5.491 -4.490 -0.584 1.00 0.22 H new ATOM 0 HD1 TYR A 23 2.078 -3.871 0.755 1.00 0.22 H new ATOM 0 HD2 TYR A 23 6.249 -3.943 1.623 1.00 0.22 H new ATOM 0 HE1 TYR A 23 1.586 -3.625 3.150 1.00 0.23 H new ATOM 0 HE2 TYR A 23 5.760 -3.703 4.013 1.00 0.23 H new ATOM 0 HH TYR A 23 4.205 -3.599 5.580 1.00 0.25 H new ATOM 345 N THR A 24 2.173 -2.379 -1.845 1.00 0.18 N ATOM 346 CA THR A 24 0.824 -1.835 -1.775 1.00 0.18 C ATOM 347 C THR A 24 -0.195 -2.968 -1.668 1.00 0.16 C ATOM 348 O THR A 24 -0.440 -3.683 -2.638 1.00 0.18 O ATOM 349 CB THR A 24 0.500 -0.972 -3.011 1.00 0.22 C ATOM 350 OG1 THR A 24 1.363 0.171 -3.051 1.00 0.26 O ATOM 351 CG2 THR A 24 -0.951 -0.514 -2.992 1.00 0.25 C ATOM 0 H THR A 24 2.308 -3.054 -2.597 1.00 0.18 H new ATOM 0 HA THR A 24 0.768 -1.203 -0.888 1.00 0.18 H new ATOM 0 HB THR A 24 0.660 -1.582 -3.900 1.00 0.22 H new ATOM 0 HG1 THR A 24 2.297 -0.123 -3.022 1.00 0.26 H new ATOM 0 HG21 THR A 24 -1.153 0.093 -3.875 1.00 0.25 H new ATOM 0 HG22 THR A 24 -1.607 -1.384 -2.992 1.00 0.25 H new ATOM 0 HG23 THR A 24 -1.134 0.078 -2.095 1.00 0.25 H new ATOM 359 N LYS A 25 -0.800 -3.111 -0.494 1.00 0.16 N ATOM 360 CA LYS A 25 -1.772 -4.175 -0.255 1.00 0.17 C ATOM 361 C LYS A 25 -3.189 -3.691 -0.506 1.00 0.16 C ATOM 362 O LYS A 25 -3.698 -2.852 0.225 1.00 0.19 O ATOM 363 CB LYS A 25 -1.674 -4.658 1.194 1.00 0.23 C ATOM 364 CG LYS A 25 -1.232 -6.101 1.348 1.00 0.35 C ATOM 365 CD LYS A 25 0.262 -6.190 1.605 1.00 0.60 C ATOM 366 CE LYS A 25 0.679 -7.590 2.027 1.00 0.69 C ATOM 367 NZ LYS A 25 0.828 -8.502 0.862 1.00 0.75 N ATOM 0 H LYS A 25 -0.635 -2.504 0.309 1.00 0.16 H new ATOM 0 HA LYS A 25 -1.545 -4.990 -0.943 1.00 0.17 H new ATOM 0 HB2 LYS A 25 -0.974 -4.018 1.730 1.00 0.23 H new ATOM 0 HB3 LYS A 25 -2.647 -4.536 1.671 1.00 0.23 H new ATOM 0 HG2 LYS A 25 -1.774 -6.565 2.172 1.00 0.35 H new ATOM 0 HG3 LYS A 25 -1.483 -6.660 0.446 1.00 0.35 H new ATOM 0 HD2 LYS A 25 0.804 -5.906 0.703 1.00 0.60 H new ATOM 0 HD3 LYS A 25 0.540 -5.478 2.382 1.00 0.60 H new ATOM 0 HE2 LYS A 25 1.623 -7.539 2.570 1.00 0.69 H new ATOM 0 HE3 LYS A 25 -0.063 -7.998 2.714 1.00 0.69 H new ATOM 0 HZ1 LYS A 25 0.674 -9.484 1.168 1.00 0.75 H new ATOM 0 HZ2 LYS A 25 0.128 -8.253 0.134 1.00 0.75 H new ATOM 0 HZ3 LYS A 25 1.786 -8.408 0.468 1.00 0.75 H new ATOM 381 N THR A 26 -3.832 -4.233 -1.531 1.00 0.18 N ATOM 382 CA THR A 26 -5.202 -3.847 -1.843 1.00 0.21 C ATOM 383 C THR A 26 -6.170 -4.924 -1.377 1.00 0.24 C ATOM 384 O THR A 26 -6.040 -6.090 -1.748 1.00 0.28 O ATOM 385 CB THR A 26 -5.405 -3.590 -3.346 1.00 0.26 C ATOM 386 OG1 THR A 26 -5.545 -4.831 -4.046 1.00 0.35 O ATOM 387 CG2 THR A 26 -4.235 -2.808 -3.925 1.00 0.31 C ATOM 0 H THR A 26 -3.433 -4.934 -2.155 1.00 0.18 H new ATOM 0 HA THR A 26 -5.401 -2.915 -1.315 1.00 0.21 H new ATOM 0 HB THR A 26 -6.314 -3.001 -3.468 1.00 0.26 H new ATOM 0 HG1 THR A 26 -5.396 -5.575 -3.426 1.00 0.35 H new ATOM 0 HG21 THR A 26 -4.401 -2.639 -4.989 1.00 0.31 H new ATOM 0 HG22 THR A 26 -4.150 -1.849 -3.414 1.00 0.31 H new ATOM 0 HG23 THR A 26 -3.315 -3.375 -3.788 1.00 0.31 H new ATOM 395 N TRP A 27 -7.142 -4.530 -0.562 1.00 0.25 N ATOM 396 CA TRP A 27 -8.109 -5.482 -0.025 1.00 0.31 C ATOM 397 C TRP A 27 -9.352 -4.777 0.528 1.00 0.37 C ATOM 398 O TRP A 27 -9.394 -3.547 0.671 1.00 0.38 O ATOM 399 CB TRP A 27 -7.445 -6.314 1.086 1.00 0.32 C ATOM 400 CG TRP A 27 -6.652 -5.464 2.036 1.00 0.30 C ATOM 401 CD1 TRP A 27 -6.856 -4.148 2.278 1.00 0.31 C ATOM 402 CD2 TRP A 27 -5.545 -5.848 2.864 1.00 0.32 C ATOM 403 NE1 TRP A 27 -5.951 -3.674 3.178 1.00 0.32 N ATOM 404 CE2 TRP A 27 -5.140 -4.693 3.563 1.00 0.32 C ATOM 405 CE3 TRP A 27 -4.855 -7.038 3.088 1.00 0.35 C ATOM 406 CZ2 TRP A 27 -4.087 -4.693 4.462 1.00 0.36 C ATOM 407 CZ3 TRP A 27 -3.804 -7.031 3.987 1.00 0.39 C ATOM 408 CH2 TRP A 27 -3.431 -5.865 4.662 1.00 0.39 C ATOM 0 H TRP A 27 -7.282 -3.566 -0.260 1.00 0.25 H new ATOM 0 HA TRP A 27 -8.431 -6.132 -0.838 1.00 0.31 H new ATOM 0 HB2 TRP A 27 -8.212 -6.855 1.640 1.00 0.32 H new ATOM 0 HB3 TRP A 27 -6.790 -7.060 0.636 1.00 0.32 H new ATOM 0 HD1 TRP A 27 -7.632 -3.554 1.819 1.00 0.31 H new ATOM 0 HE1 TRP A 27 -5.892 -2.711 3.509 1.00 0.32 H new ATOM 0 HE3 TRP A 27 -5.134 -7.944 2.572 1.00 0.35 H new ATOM 0 HZ2 TRP A 27 -3.798 -3.794 4.985 1.00 0.36 H new ATOM 0 HZ3 TRP A 27 -3.260 -7.946 4.171 1.00 0.39 H new ATOM 0 HH2 TRP A 27 -2.605 -5.897 5.356 1.00 0.39 H new ATOM 419 N CYS A 28 -10.360 -5.581 0.831 1.00 0.45 N ATOM 420 CA CYS A 28 -11.619 -5.091 1.382 1.00 0.54 C ATOM 421 C CYS A 28 -12.402 -6.246 2.003 1.00 0.62 C ATOM 422 O CYS A 28 -12.836 -7.156 1.298 1.00 0.64 O ATOM 423 CB CYS A 28 -12.453 -4.425 0.286 1.00 0.59 C ATOM 424 SG CYS A 28 -13.084 -2.772 0.720 1.00 1.31 S ATOM 0 H CYS A 28 -10.330 -6.592 0.703 1.00 0.45 H new ATOM 0 HA CYS A 28 -11.400 -4.353 2.154 1.00 0.54 H new ATOM 0 HB2 CYS A 28 -11.847 -4.344 -0.616 1.00 0.59 H new ATOM 0 HB3 CYS A 28 -13.297 -5.071 0.046 1.00 0.59 H new ATOM 0 HG CYS A 28 -12.380 -2.282 1.697 1.00 1.31 H new ATOM 534 N LYS A 37 -12.804 0.716 1.559 1.00 0.68 N ATOM 535 CA LYS A 37 -11.604 0.322 0.843 1.00 0.57 C ATOM 536 C LYS A 37 -10.361 0.560 1.690 1.00 0.52 C ATOM 537 O LYS A 37 -10.046 1.698 2.042 1.00 0.60 O ATOM 538 CB LYS A 37 -11.497 1.100 -0.467 1.00 0.62 C ATOM 539 CG LYS A 37 -12.688 0.902 -1.391 1.00 0.84 C ATOM 540 CD LYS A 37 -12.511 1.648 -2.706 1.00 1.27 C ATOM 541 CE LYS A 37 -11.347 1.097 -3.514 1.00 1.92 C ATOM 542 NZ LYS A 37 -11.512 -0.352 -3.811 1.00 2.59 N ATOM 0 HA LYS A 37 -11.672 -0.744 0.625 1.00 0.57 H new ATOM 0 HB2 LYS A 37 -11.395 2.162 -0.242 1.00 0.62 H new ATOM 0 HB3 LYS A 37 -10.589 0.796 -0.988 1.00 0.62 H new ATOM 0 HG2 LYS A 37 -12.821 -0.161 -1.591 1.00 0.84 H new ATOM 0 HG3 LYS A 37 -13.595 1.249 -0.895 1.00 0.84 H new ATOM 0 HD2 LYS A 37 -13.427 1.575 -3.292 1.00 1.27 H new ATOM 0 HD3 LYS A 37 -12.345 2.706 -2.504 1.00 1.27 H new ATOM 0 HE2 LYS A 37 -11.260 1.651 -4.449 1.00 1.92 H new ATOM 0 HE3 LYS A 37 -10.419 1.251 -2.964 1.00 1.92 H new ATOM 0 HZ1 LYS A 37 -10.848 -0.630 -4.562 1.00 2.59 H new ATOM 0 HZ2 LYS A 37 -11.317 -0.907 -2.953 1.00 2.59 H new ATOM 0 HZ3 LYS A 37 -12.486 -0.533 -4.126 1.00 2.59 H new ATOM 556 N VAL A 38 -9.657 -0.517 2.012 1.00 0.44 N ATOM 557 CA VAL A 38 -8.453 -0.426 2.821 1.00 0.42 C ATOM 558 C VAL A 38 -7.237 -0.881 2.023 1.00 0.33 C ATOM 559 O VAL A 38 -7.356 -1.688 1.100 1.00 0.29 O ATOM 560 CB VAL A 38 -8.610 -1.258 4.107 1.00 0.50 C ATOM 561 CG1 VAL A 38 -9.195 -2.595 3.758 1.00 1.00 C ATOM 562 CG2 VAL A 38 -7.293 -1.418 4.868 1.00 1.21 C ATOM 0 H VAL A 38 -9.901 -1.465 1.724 1.00 0.44 H new ATOM 0 HA VAL A 38 -8.300 0.615 3.104 1.00 0.42 H new ATOM 0 HB VAL A 38 -9.283 -0.723 4.777 1.00 0.50 H new ATOM 0 HG11 VAL A 38 -9.309 -3.190 4.664 1.00 1.00 H new ATOM 0 HG12 VAL A 38 -10.170 -2.455 3.291 1.00 1.00 H new ATOM 0 HG13 VAL A 38 -8.532 -3.113 3.065 1.00 1.00 H new ATOM 0 HG21 VAL A 38 -7.461 -2.013 5.766 1.00 1.21 H new ATOM 0 HG22 VAL A 38 -6.564 -1.920 4.232 1.00 1.21 H new ATOM 0 HG23 VAL A 38 -6.914 -0.436 5.149 1.00 1.21 H new ATOM 572 N ILE A 39 -6.078 -0.326 2.355 1.00 0.33 N ATOM 573 CA ILE A 39 -4.836 -0.671 1.678 1.00 0.28 C ATOM 574 C ILE A 39 -3.643 -0.519 2.626 1.00 0.33 C ATOM 575 O ILE A 39 -3.569 0.445 3.388 1.00 0.55 O ATOM 576 CB ILE A 39 -4.627 0.194 0.410 1.00 0.32 C ATOM 577 CG1 ILE A 39 -5.611 -0.229 -0.685 1.00 0.31 C ATOM 578 CG2 ILE A 39 -3.194 0.092 -0.088 1.00 0.36 C ATOM 579 CD1 ILE A 39 -5.599 0.669 -1.900 1.00 0.40 C ATOM 0 H ILE A 39 -5.973 0.369 3.094 1.00 0.33 H new ATOM 0 HA ILE A 39 -4.907 -1.714 1.369 1.00 0.28 H new ATOM 0 HB ILE A 39 -4.818 1.236 0.669 1.00 0.32 H new ATOM 0 HG12 ILE A 39 -5.377 -1.247 -0.996 1.00 0.31 H new ATOM 0 HG13 ILE A 39 -6.618 -0.246 -0.268 1.00 0.31 H new ATOM 0 HG21 ILE A 39 -3.074 0.708 -0.979 1.00 0.36 H new ATOM 0 HG22 ILE A 39 -2.513 0.440 0.689 1.00 0.36 H new ATOM 0 HG23 ILE A 39 -2.966 -0.946 -0.331 1.00 0.36 H new ATOM 0 HD11 ILE A 39 -6.322 0.304 -2.630 1.00 0.40 H new ATOM 0 HD12 ILE A 39 -5.863 1.684 -1.605 1.00 0.40 H new ATOM 0 HD13 ILE A 39 -4.603 0.668 -2.344 1.00 0.40 H new ATOM 591 N GLU A 40 -2.713 -1.474 2.576 1.00 0.22 N ATOM 592 CA GLU A 40 -1.539 -1.445 3.448 1.00 0.24 C ATOM 593 C GLU A 40 -0.255 -1.177 2.668 1.00 0.26 C ATOM 594 O GLU A 40 0.176 -1.995 1.858 1.00 0.54 O ATOM 595 CB GLU A 40 -1.406 -2.768 4.210 1.00 0.28 C ATOM 596 CG GLU A 40 -0.186 -2.832 5.115 1.00 0.62 C ATOM 597 CD GLU A 40 -0.214 -1.780 6.206 1.00 1.31 C ATOM 598 OE1 GLU A 40 0.281 -0.660 5.964 1.00 2.21 O ATOM 599 OE2 GLU A 40 -0.733 -2.076 7.304 1.00 1.43 O ATOM 0 H GLU A 40 -2.750 -2.274 1.944 1.00 0.22 H new ATOM 0 HA GLU A 40 -1.684 -0.627 4.153 1.00 0.24 H new ATOM 0 HB2 GLU A 40 -2.302 -2.922 4.811 1.00 0.28 H new ATOM 0 HB3 GLU A 40 -1.359 -3.587 3.493 1.00 0.28 H new ATOM 0 HG2 GLU A 40 -0.127 -3.821 5.570 1.00 0.62 H new ATOM 0 HG3 GLU A 40 0.715 -2.704 4.514 1.00 0.62 H new ATOM 606 N LEU A 41 0.360 -0.030 2.935 1.00 0.19 N ATOM 607 CA LEU A 41 1.607 0.340 2.279 1.00 0.22 C ATOM 608 C LEU A 41 2.767 0.156 3.243 1.00 0.21 C ATOM 609 O LEU A 41 2.585 0.219 4.460 1.00 0.29 O ATOM 610 CB LEU A 41 1.572 1.794 1.793 1.00 0.34 C ATOM 611 CG LEU A 41 0.349 2.192 0.960 1.00 0.36 C ATOM 612 CD1 LEU A 41 0.594 3.515 0.252 1.00 1.06 C ATOM 613 CD2 LEU A 41 0.003 1.111 -0.052 1.00 1.30 C ATOM 0 H LEU A 41 0.014 0.660 3.602 1.00 0.19 H new ATOM 0 HA LEU A 41 1.737 -0.307 1.412 1.00 0.22 H new ATOM 0 HB2 LEU A 41 1.624 2.449 2.663 1.00 0.34 H new ATOM 0 HB3 LEU A 41 2.467 1.980 1.200 1.00 0.34 H new ATOM 0 HG LEU A 41 -0.496 2.308 1.639 1.00 0.36 H new ATOM 0 HD11 LEU A 41 -0.285 3.782 -0.335 1.00 1.06 H new ATOM 0 HD12 LEU A 41 0.787 4.293 0.991 1.00 1.06 H new ATOM 0 HD13 LEU A 41 1.456 3.420 -0.408 1.00 1.06 H new ATOM 0 HD21 LEU A 41 -0.868 1.419 -0.630 1.00 1.30 H new ATOM 0 HD22 LEU A 41 0.848 0.957 -0.724 1.00 1.30 H new ATOM 0 HD23 LEU A 41 -0.219 0.181 0.471 1.00 1.30 H new ATOM 625 N GLY A 42 3.955 -0.072 2.706 1.00 0.21 N ATOM 626 CA GLY A 42 5.111 -0.256 3.566 1.00 0.22 C ATOM 627 C GLY A 42 6.369 -0.627 2.813 1.00 0.20 C ATOM 628 O GLY A 42 6.484 -0.380 1.613 1.00 0.24 O ATOM 0 H GLY A 42 4.142 -0.133 1.705 1.00 0.21 H new ATOM 0 HA2 GLY A 42 5.289 0.663 4.124 1.00 0.22 H new ATOM 0 HA3 GLY A 42 4.891 -1.035 4.296 1.00 0.22 H new ATOM 632 N CYS A 43 7.317 -1.221 3.531 1.00 0.21 N ATOM 633 CA CYS A 43 8.586 -1.629 2.945 1.00 0.21 C ATOM 634 C CYS A 43 8.851 -3.109 3.210 1.00 0.17 C ATOM 635 O CYS A 43 8.326 -3.679 4.167 1.00 0.22 O ATOM 636 CB CYS A 43 9.723 -0.780 3.518 1.00 0.26 C ATOM 637 SG CYS A 43 11.228 -0.756 2.494 1.00 1.25 S ATOM 0 H CYS A 43 7.228 -1.431 4.525 1.00 0.21 H new ATOM 0 HA CYS A 43 8.535 -1.477 1.867 1.00 0.21 H new ATOM 0 HB2 CYS A 43 9.368 0.243 3.646 1.00 0.26 H new ATOM 0 HB3 CYS A 43 9.978 -1.156 4.509 1.00 0.26 H new ATOM 642 N ALA A 44 9.663 -3.728 2.357 1.00 0.19 N ATOM 643 CA ALA A 44 9.992 -5.140 2.503 1.00 0.19 C ATOM 644 C ALA A 44 11.259 -5.487 1.733 1.00 0.18 C ATOM 645 O ALA A 44 11.530 -4.916 0.677 1.00 0.20 O ATOM 646 CB ALA A 44 8.828 -5.999 2.035 1.00 0.23 C ATOM 0 H ALA A 44 10.104 -3.273 1.558 1.00 0.19 H new ATOM 0 HA ALA A 44 10.176 -5.343 3.558 1.00 0.19 H new ATOM 0 HB1 ALA A 44 9.084 -7.052 2.148 1.00 0.23 H new ATOM 0 HB2 ALA A 44 7.946 -5.774 2.634 1.00 0.23 H new ATOM 0 HB3 ALA A 44 8.618 -5.788 0.986 1.00 0.23 H new ATOM 652 N ALA A 45 12.041 -6.415 2.277 1.00 0.19 N ATOM 653 CA ALA A 45 13.276 -6.842 1.634 1.00 0.21 C ATOM 654 C ALA A 45 12.995 -7.361 0.231 1.00 0.20 C ATOM 655 O ALA A 45 13.851 -7.298 -0.652 1.00 0.22 O ATOM 656 CB ALA A 45 13.961 -7.913 2.469 1.00 0.24 C ATOM 0 H ALA A 45 11.840 -6.884 3.160 1.00 0.19 H new ATOM 0 HA ALA A 45 13.942 -5.982 1.555 1.00 0.21 H new ATOM 0 HB1 ALA A 45 14.883 -8.224 1.977 1.00 0.24 H new ATOM 0 HB2 ALA A 45 14.193 -7.512 3.456 1.00 0.24 H new ATOM 0 HB3 ALA A 45 13.298 -8.772 2.573 1.00 0.24 H new ATOM 662 N THR A 46 11.781 -7.866 0.038 1.00 0.19 N ATOM 663 CA THR A 46 11.362 -8.401 -1.250 1.00 0.21 C ATOM 664 C THR A 46 9.849 -8.307 -1.407 1.00 0.20 C ATOM 665 O THR A 46 9.113 -8.363 -0.422 1.00 0.22 O ATOM 666 CB THR A 46 11.786 -9.873 -1.413 1.00 0.24 C ATOM 667 OG1 THR A 46 11.568 -10.586 -0.190 1.00 0.25 O ATOM 668 CG2 THR A 46 13.249 -9.979 -1.820 1.00 0.31 C ATOM 0 H THR A 46 11.066 -7.915 0.764 1.00 0.19 H new ATOM 0 HA THR A 46 11.851 -7.802 -2.018 1.00 0.21 H new ATOM 0 HB THR A 46 11.178 -10.315 -2.202 1.00 0.24 H new ATOM 0 HG1 THR A 46 11.839 -11.521 -0.304 1.00 0.25 H new ATOM 0 HG21 THR A 46 13.521 -11.029 -1.928 1.00 0.31 H new ATOM 0 HG22 THR A 46 13.401 -9.465 -2.769 1.00 0.31 H new ATOM 0 HG23 THR A 46 13.874 -9.519 -1.055 1.00 0.31 H new ATOM 676 N CYS A 47 9.394 -8.149 -2.649 1.00 0.21 N ATOM 677 CA CYS A 47 7.965 -8.053 -2.937 1.00 0.24 C ATOM 678 C CYS A 47 7.177 -9.117 -2.165 1.00 0.25 C ATOM 679 O CYS A 47 7.511 -10.301 -2.221 1.00 0.32 O ATOM 680 CB CYS A 47 7.712 -8.212 -4.438 1.00 0.29 C ATOM 681 SG CYS A 47 5.948 -8.181 -4.896 1.00 0.32 S ATOM 0 H CYS A 47 9.994 -8.085 -3.471 1.00 0.21 H new ATOM 0 HA CYS A 47 7.624 -7.068 -2.618 1.00 0.24 H new ATOM 0 HB2 CYS A 47 8.230 -7.414 -4.970 1.00 0.29 H new ATOM 0 HB3 CYS A 47 8.148 -9.153 -4.772 1.00 0.29 H new ATOM 686 N PRO A 48 6.120 -8.709 -1.434 1.00 0.27 N ATOM 687 CA PRO A 48 5.295 -9.633 -0.650 1.00 0.33 C ATOM 688 C PRO A 48 4.292 -10.399 -1.505 1.00 0.36 C ATOM 689 O PRO A 48 4.033 -10.038 -2.653 1.00 0.36 O ATOM 690 CB PRO A 48 4.568 -8.698 0.313 1.00 0.38 C ATOM 691 CG PRO A 48 4.406 -7.441 -0.459 1.00 0.49 C ATOM 692 CD PRO A 48 5.642 -7.317 -1.309 1.00 0.35 C ATOM 0 HA PRO A 48 5.891 -10.406 -0.165 1.00 0.33 H new ATOM 0 HB2 PRO A 48 3.604 -9.108 0.615 1.00 0.38 H new ATOM 0 HB3 PRO A 48 5.145 -8.536 1.223 1.00 0.38 H new ATOM 0 HG2 PRO A 48 3.509 -7.475 -1.077 1.00 0.49 H new ATOM 0 HG3 PRO A 48 4.302 -6.584 0.207 1.00 0.49 H new ATOM 0 HD2 PRO A 48 5.417 -6.882 -2.283 1.00 0.35 H new ATOM 0 HD3 PRO A 48 6.389 -6.677 -0.839 1.00 0.35 H new ATOM 700 N THR A 49 3.732 -11.461 -0.934 1.00 0.42 N ATOM 701 CA THR A 49 2.756 -12.288 -1.634 1.00 0.49 C ATOM 702 C THR A 49 1.358 -12.107 -1.057 1.00 0.50 C ATOM 703 O THR A 49 1.194 -11.636 0.069 1.00 0.54 O ATOM 704 CB THR A 49 3.133 -13.780 -1.571 1.00 0.63 C ATOM 705 OG1 THR A 49 3.603 -14.113 -0.260 1.00 0.69 O ATOM 706 CG2 THR A 49 4.199 -14.110 -2.603 1.00 0.68 C ATOM 0 H THR A 49 3.939 -11.770 0.016 1.00 0.42 H new ATOM 0 HA THR A 49 2.760 -11.961 -2.674 1.00 0.49 H new ATOM 0 HB THR A 49 2.243 -14.369 -1.793 1.00 0.63 H new ATOM 0 HG1 THR A 49 3.839 -15.064 -0.229 1.00 0.69 H new ATOM 0 HG21 THR A 49 4.450 -15.169 -2.541 1.00 0.68 H new ATOM 0 HG22 THR A 49 3.822 -13.884 -3.601 1.00 0.68 H new ATOM 0 HG23 THR A 49 5.090 -13.514 -2.409 1.00 0.68 H new ATOM 714 N VAL A 50 0.355 -12.485 -1.842 1.00 0.54 N ATOM 715 CA VAL A 50 -1.039 -12.370 -1.420 1.00 0.58 C ATOM 716 C VAL A 50 -1.857 -13.576 -1.869 1.00 0.75 C ATOM 717 O VAL A 50 -1.322 -14.518 -2.454 1.00 0.84 O ATOM 718 CB VAL A 50 -1.693 -11.096 -1.986 1.00 0.50 C ATOM 719 CG1 VAL A 50 -1.061 -9.855 -1.382 1.00 0.42 C ATOM 720 CG2 VAL A 50 -1.588 -11.073 -3.503 1.00 0.57 C ATOM 0 H VAL A 50 0.480 -12.875 -2.776 1.00 0.54 H new ATOM 0 HA VAL A 50 -1.031 -12.322 -0.331 1.00 0.58 H new ATOM 0 HB VAL A 50 -2.749 -11.102 -1.717 1.00 0.50 H new ATOM 0 HG11 VAL A 50 -1.538 -8.966 -1.795 1.00 0.42 H new ATOM 0 HG12 VAL A 50 -1.194 -9.868 -0.300 1.00 0.42 H new ATOM 0 HG13 VAL A 50 0.003 -9.838 -1.616 1.00 0.42 H new ATOM 0 HG21 VAL A 50 -2.055 -10.166 -3.886 1.00 0.57 H new ATOM 0 HG22 VAL A 50 -0.538 -11.092 -3.795 1.00 0.57 H new ATOM 0 HG23 VAL A 50 -2.095 -11.945 -3.916 1.00 0.57 H new ATOM 730 N GLU A 51 -3.157 -13.538 -1.588 1.00 0.81 N ATOM 731 CA GLU A 51 -4.052 -14.623 -1.965 1.00 0.98 C ATOM 732 C GLU A 51 -4.963 -14.209 -3.124 1.00 0.93 C ATOM 733 O GLU A 51 -4.502 -13.596 -4.087 1.00 0.92 O ATOM 734 CB GLU A 51 -4.872 -15.082 -0.756 1.00 1.09 C ATOM 735 CG GLU A 51 -5.531 -13.949 0.012 1.00 0.99 C ATOM 736 CD GLU A 51 -6.071 -14.400 1.354 1.00 1.22 C ATOM 737 OE1 GLU A 51 -6.891 -15.342 1.378 1.00 1.39 O ATOM 738 OE2 GLU A 51 -5.667 -13.817 2.383 1.00 1.31 O ATOM 0 H GLU A 51 -3.612 -12.766 -1.100 1.00 0.81 H new ATOM 0 HA GLU A 51 -3.447 -15.463 -2.307 1.00 0.98 H new ATOM 0 HB2 GLU A 51 -5.643 -15.774 -1.095 1.00 1.09 H new ATOM 0 HB3 GLU A 51 -4.222 -15.636 -0.079 1.00 1.09 H new ATOM 0 HG2 GLU A 51 -4.808 -13.148 0.165 1.00 0.99 H new ATOM 0 HG3 GLU A 51 -6.344 -13.535 -0.584 1.00 0.99 H new ATOM 745 N SER A 52 -6.251 -14.538 -3.034 1.00 0.98 N ATOM 746 CA SER A 52 -7.195 -14.214 -4.099 1.00 0.97 C ATOM 747 C SER A 52 -7.794 -12.815 -3.948 1.00 0.78 C ATOM 748 O SER A 52 -7.422 -11.894 -4.675 1.00 0.75 O ATOM 749 CB SER A 52 -8.315 -15.255 -4.147 1.00 1.11 C ATOM 750 OG SER A 52 -9.231 -14.971 -5.192 1.00 1.15 O ATOM 0 H SER A 52 -6.662 -15.026 -2.238 1.00 0.98 H new ATOM 0 HA SER A 52 -6.635 -14.228 -5.034 1.00 0.97 H new ATOM 0 HB2 SER A 52 -7.888 -16.247 -4.293 1.00 1.11 H new ATOM 0 HB3 SER A 52 -8.841 -15.272 -3.193 1.00 1.11 H new ATOM 0 HG SER A 52 -9.936 -15.651 -5.203 1.00 1.15 H new ATOM 756 N TYR A 53 -8.724 -12.664 -3.008 1.00 0.73 N ATOM 757 CA TYR A 53 -9.391 -11.381 -2.790 1.00 0.62 C ATOM 758 C TYR A 53 -8.397 -10.267 -2.486 1.00 0.57 C ATOM 759 O TYR A 53 -8.699 -9.088 -2.676 1.00 0.72 O ATOM 760 CB TYR A 53 -10.412 -11.489 -1.653 1.00 0.64 C ATOM 761 CG TYR A 53 -9.796 -11.725 -0.291 1.00 0.69 C ATOM 762 CD1 TYR A 53 -9.397 -10.660 0.505 1.00 0.66 C ATOM 763 CD2 TYR A 53 -9.610 -13.015 0.198 1.00 0.93 C ATOM 764 CE1 TYR A 53 -8.830 -10.871 1.747 1.00 0.77 C ATOM 765 CE2 TYR A 53 -9.044 -13.232 1.439 1.00 1.05 C ATOM 766 CZ TYR A 53 -8.673 -12.160 2.217 1.00 0.94 C ATOM 767 OH TYR A 53 -8.092 -12.369 3.446 1.00 1.10 O ATOM 0 H TYR A 53 -9.033 -13.411 -2.386 1.00 0.73 H new ATOM 0 HA TYR A 53 -9.907 -11.128 -3.716 1.00 0.62 H new ATOM 0 HB2 TYR A 53 -11.001 -10.573 -1.620 1.00 0.64 H new ATOM 0 HB3 TYR A 53 -11.102 -12.304 -1.874 1.00 0.64 H new ATOM 0 HD1 TYR A 53 -9.532 -9.650 0.147 1.00 0.66 H new ATOM 0 HD2 TYR A 53 -9.913 -13.860 -0.403 1.00 0.93 H new ATOM 0 HE1 TYR A 53 -8.511 -10.032 2.347 1.00 0.77 H new ATOM 0 HE2 TYR A 53 -8.893 -14.240 1.797 1.00 1.05 H new ATOM 0 HH TYR A 53 -7.247 -12.851 3.330 1.00 1.10 H new ATOM 777 N GLN A 54 -7.212 -10.638 -2.017 1.00 0.61 N ATOM 778 CA GLN A 54 -6.191 -9.661 -1.683 1.00 0.70 C ATOM 779 C GLN A 54 -5.151 -9.564 -2.796 1.00 0.66 C ATOM 780 O GLN A 54 -4.766 -10.570 -3.390 1.00 0.81 O ATOM 781 CB GLN A 54 -5.544 -10.060 -0.361 1.00 0.85 C ATOM 782 CG GLN A 54 -4.257 -9.327 -0.033 1.00 0.89 C ATOM 783 CD GLN A 54 -3.343 -10.170 0.827 1.00 1.62 C ATOM 784 OE1 GLN A 54 -2.561 -9.654 1.626 1.00 2.37 O ATOM 785 NE2 GLN A 54 -3.445 -11.486 0.664 1.00 1.90 N ATOM 0 H GLN A 54 -6.937 -11.608 -1.861 1.00 0.61 H new ATOM 0 HA GLN A 54 -6.646 -8.676 -1.579 1.00 0.70 H new ATOM 0 HB2 GLN A 54 -6.259 -9.887 0.443 1.00 0.85 H new ATOM 0 HB3 GLN A 54 -5.340 -11.131 -0.381 1.00 0.85 H new ATOM 0 HG2 GLN A 54 -3.744 -9.059 -0.957 1.00 0.89 H new ATOM 0 HG3 GLN A 54 -4.489 -8.396 0.484 1.00 0.89 H new ATOM 0 HE21 GLN A 54 -4.108 -11.866 -0.011 1.00 1.90 H new ATOM 0 HE22 GLN A 54 -2.860 -12.115 1.214 1.00 1.90 H new ATOM 794 N ASP A 55 -4.705 -8.342 -3.071 1.00 0.50 N ATOM 795 CA ASP A 55 -3.716 -8.101 -4.115 1.00 0.46 C ATOM 796 C ASP A 55 -2.533 -7.326 -3.554 1.00 0.40 C ATOM 797 O ASP A 55 -2.599 -6.800 -2.443 1.00 0.38 O ATOM 798 CB ASP A 55 -4.345 -7.325 -5.273 1.00 0.49 C ATOM 799 CG ASP A 55 -3.774 -7.727 -6.618 1.00 0.70 C ATOM 800 OD1 ASP A 55 -2.712 -7.190 -6.997 1.00 0.84 O ATOM 801 OD2 ASP A 55 -4.390 -8.578 -7.294 1.00 0.90 O ATOM 0 H ASP A 55 -5.014 -7.501 -2.583 1.00 0.50 H new ATOM 0 HA ASP A 55 -3.363 -9.064 -4.485 1.00 0.46 H new ATOM 0 HB2 ASP A 55 -5.422 -7.491 -5.275 1.00 0.49 H new ATOM 0 HB3 ASP A 55 -4.187 -6.258 -5.119 1.00 0.49 H new ATOM 806 N ILE A 56 -1.449 -7.256 -4.318 1.00 0.38 N ATOM 807 CA ILE A 56 -0.264 -6.548 -3.880 1.00 0.34 C ATOM 808 C ILE A 56 0.495 -5.957 -5.069 1.00 0.33 C ATOM 809 O ILE A 56 0.404 -6.460 -6.190 1.00 0.36 O ATOM 810 CB ILE A 56 0.653 -7.506 -3.097 1.00 0.37 C ATOM 811 CG1 ILE A 56 0.974 -6.964 -1.709 1.00 0.62 C ATOM 812 CG2 ILE A 56 1.915 -7.822 -3.880 1.00 0.49 C ATOM 813 CD1 ILE A 56 1.735 -5.674 -1.726 1.00 0.55 C ATOM 0 H ILE A 56 -1.371 -7.682 -5.242 1.00 0.38 H new ATOM 0 HA ILE A 56 -0.574 -5.727 -3.233 1.00 0.34 H new ATOM 0 HB ILE A 56 0.111 -8.441 -2.959 1.00 0.37 H new ATOM 0 HG12 ILE A 56 0.043 -6.819 -1.161 1.00 0.62 H new ATOM 0 HG13 ILE A 56 1.552 -7.709 -1.163 1.00 0.62 H new ATOM 0 HG21 ILE A 56 2.542 -8.500 -3.301 1.00 0.49 H new ATOM 0 HG22 ILE A 56 1.648 -8.293 -4.826 1.00 0.49 H new ATOM 0 HG23 ILE A 56 2.462 -6.900 -4.076 1.00 0.49 H new ATOM 0 HD11 ILE A 56 1.926 -5.351 -0.703 1.00 0.55 H new ATOM 0 HD12 ILE A 56 2.683 -5.818 -2.245 1.00 0.55 H new ATOM 0 HD13 ILE A 56 1.150 -4.913 -2.243 1.00 0.55 H new ATOM 825 N LYS A 57 1.236 -4.888 -4.812 1.00 0.34 N ATOM 826 CA LYS A 57 2.031 -4.237 -5.844 1.00 0.36 C ATOM 827 C LYS A 57 3.395 -3.854 -5.286 1.00 0.33 C ATOM 828 O LYS A 57 3.487 -3.166 -4.269 1.00 0.53 O ATOM 829 CB LYS A 57 1.322 -2.995 -6.383 1.00 0.40 C ATOM 830 CG LYS A 57 -0.068 -3.276 -6.935 1.00 1.32 C ATOM 831 CD LYS A 57 -0.605 -2.092 -7.726 1.00 1.62 C ATOM 832 CE LYS A 57 -0.903 -0.903 -6.826 1.00 2.06 C ATOM 833 NZ LYS A 57 -1.988 -1.203 -5.852 1.00 2.48 N ATOM 0 H LYS A 57 1.303 -4.451 -3.893 1.00 0.34 H new ATOM 0 HA LYS A 57 2.161 -4.940 -6.667 1.00 0.36 H new ATOM 0 HB2 LYS A 57 1.244 -2.257 -5.585 1.00 0.40 H new ATOM 0 HB3 LYS A 57 1.933 -2.551 -7.169 1.00 0.40 H new ATOM 0 HG2 LYS A 57 -0.035 -4.157 -7.575 1.00 1.32 H new ATOM 0 HG3 LYS A 57 -0.747 -3.504 -6.114 1.00 1.32 H new ATOM 0 HD2 LYS A 57 0.122 -1.801 -8.484 1.00 1.62 H new ATOM 0 HD3 LYS A 57 -1.513 -2.387 -8.252 1.00 1.62 H new ATOM 0 HE2 LYS A 57 0.001 -0.620 -6.287 1.00 2.06 H new ATOM 0 HE3 LYS A 57 -1.190 -0.048 -7.438 1.00 2.06 H new ATOM 0 HZ1 LYS A 57 -2.161 -0.368 -5.257 1.00 2.48 H new ATOM 0 HZ2 LYS A 57 -2.858 -1.448 -6.366 1.00 2.48 H new ATOM 0 HZ3 LYS A 57 -1.704 -2.003 -5.251 1.00 2.48 H new ATOM 847 N CYS A 58 4.449 -4.300 -5.955 1.00 0.23 N ATOM 848 CA CYS A 58 5.805 -4.018 -5.510 1.00 0.21 C ATOM 849 C CYS A 58 6.476 -2.957 -6.371 1.00 0.17 C ATOM 850 O CYS A 58 6.275 -2.898 -7.584 1.00 0.29 O ATOM 851 CB CYS A 58 6.646 -5.292 -5.517 1.00 0.31 C ATOM 852 SG CYS A 58 5.834 -6.722 -6.304 1.00 1.04 S ATOM 0 H CYS A 58 4.391 -4.858 -6.807 1.00 0.23 H new ATOM 0 HA CYS A 58 5.736 -3.633 -4.493 1.00 0.21 H new ATOM 0 HB2 CYS A 58 7.584 -5.091 -6.035 1.00 0.31 H new ATOM 0 HB3 CYS A 58 6.898 -5.553 -4.489 1.00 0.31 H new ATOM 857 N CYS A 59 7.281 -2.132 -5.719 1.00 0.20 N ATOM 858 CA CYS A 59 8.018 -1.063 -6.382 1.00 0.22 C ATOM 859 C CYS A 59 9.261 -0.725 -5.576 1.00 0.18 C ATOM 860 O CYS A 59 9.419 -1.191 -4.454 1.00 0.30 O ATOM 861 CB CYS A 59 7.153 0.192 -6.531 1.00 0.38 C ATOM 862 SG CYS A 59 5.682 -0.014 -7.588 1.00 0.68 S ATOM 0 H CYS A 59 7.443 -2.184 -4.713 1.00 0.20 H new ATOM 0 HA CYS A 59 8.301 -1.409 -7.376 1.00 0.22 H new ATOM 0 HB2 CYS A 59 6.829 0.513 -5.541 1.00 0.38 H new ATOM 0 HB3 CYS A 59 7.768 0.993 -6.941 1.00 0.38 H new ATOM 867 N SER A 60 10.141 0.085 -6.144 1.00 0.20 N ATOM 868 CA SER A 60 11.360 0.479 -5.449 1.00 0.21 C ATOM 869 C SER A 60 11.417 1.996 -5.292 1.00 0.16 C ATOM 870 O SER A 60 12.477 2.572 -5.046 1.00 0.22 O ATOM 871 CB SER A 60 12.588 -0.048 -6.197 1.00 0.31 C ATOM 872 OG SER A 60 13.782 0.546 -5.718 1.00 1.22 O ATOM 0 H SER A 60 10.037 0.481 -7.078 1.00 0.20 H new ATOM 0 HA SER A 60 11.357 0.040 -4.451 1.00 0.21 H new ATOM 0 HB2 SER A 60 12.648 -1.130 -6.083 1.00 0.31 H new ATOM 0 HB3 SER A 60 12.481 0.155 -7.263 1.00 0.31 H new ATOM 0 HG SER A 60 13.562 1.342 -5.190 1.00 1.22 H new ATOM 878 N THR A 61 10.254 2.634 -5.423 1.00 0.17 N ATOM 879 CA THR A 61 10.145 4.084 -5.292 1.00 0.18 C ATOM 880 C THR A 61 8.756 4.484 -4.799 1.00 0.15 C ATOM 881 O THR A 61 7.752 3.920 -5.229 1.00 0.15 O ATOM 882 CB THR A 61 10.414 4.799 -6.632 1.00 0.24 C ATOM 883 OG1 THR A 61 9.566 4.258 -7.653 1.00 1.25 O ATOM 884 CG2 THR A 61 11.870 4.658 -7.050 1.00 1.07 C ATOM 0 H THR A 61 9.370 2.165 -5.621 1.00 0.17 H new ATOM 0 HA THR A 61 10.899 4.390 -4.566 1.00 0.18 H new ATOM 0 HB THR A 61 10.197 5.859 -6.498 1.00 0.24 H new ATOM 0 HG1 THR A 61 9.741 4.718 -8.501 1.00 1.25 H new ATOM 0 HG21 THR A 61 12.028 5.172 -7.998 1.00 1.07 H new ATOM 0 HG22 THR A 61 12.512 5.098 -6.287 1.00 1.07 H new ATOM 0 HG23 THR A 61 12.115 3.602 -7.165 1.00 1.07 H new ATOM 892 N ASP A 62 8.709 5.443 -3.875 1.00 0.17 N ATOM 893 CA ASP A 62 7.449 5.937 -3.333 1.00 0.18 C ATOM 894 C ASP A 62 6.489 6.361 -4.441 1.00 0.17 C ATOM 895 O ASP A 62 5.280 6.156 -4.338 1.00 0.18 O ATOM 896 CB ASP A 62 7.713 7.118 -2.399 1.00 0.23 C ATOM 897 CG ASP A 62 8.460 8.242 -3.090 1.00 0.25 C ATOM 898 OD1 ASP A 62 9.709 8.208 -3.097 1.00 0.29 O ATOM 899 OD2 ASP A 62 7.798 9.156 -3.623 1.00 0.28 O ATOM 0 H ASP A 62 9.537 5.894 -3.486 1.00 0.17 H new ATOM 0 HA ASP A 62 6.983 5.124 -2.777 1.00 0.18 H new ATOM 0 HB2 ASP A 62 6.764 7.496 -2.018 1.00 0.23 H new ATOM 0 HB3 ASP A 62 8.289 6.777 -1.539 1.00 0.23 H new ATOM 904 N ASP A 63 7.032 6.963 -5.496 1.00 0.22 N ATOM 905 CA ASP A 63 6.219 7.413 -6.622 1.00 0.27 C ATOM 906 C ASP A 63 5.488 6.236 -7.262 1.00 0.25 C ATOM 907 O ASP A 63 4.501 6.415 -7.975 1.00 0.32 O ATOM 908 CB ASP A 63 7.095 8.117 -7.661 1.00 0.36 C ATOM 909 CG ASP A 63 6.303 8.584 -8.866 1.00 1.08 C ATOM 910 OD1 ASP A 63 5.566 9.585 -8.740 1.00 1.39 O ATOM 911 OD2 ASP A 63 6.419 7.950 -9.936 1.00 1.76 O ATOM 0 H ASP A 63 8.030 7.150 -5.595 1.00 0.22 H new ATOM 0 HA ASP A 63 5.477 8.119 -6.249 1.00 0.27 H new ATOM 0 HB2 ASP A 63 7.585 8.973 -7.198 1.00 0.36 H new ATOM 0 HB3 ASP A 63 7.882 7.438 -7.988 1.00 0.36 H new ATOM 916 N CYS A 64 5.984 5.033 -6.996 1.00 0.25 N ATOM 917 CA CYS A 64 5.390 3.816 -7.537 1.00 0.28 C ATOM 918 C CYS A 64 4.591 3.075 -6.467 1.00 0.25 C ATOM 919 O CYS A 64 3.890 2.108 -6.765 1.00 0.31 O ATOM 920 CB CYS A 64 6.484 2.903 -8.097 1.00 0.32 C ATOM 921 SG CYS A 64 5.866 1.443 -9.003 1.00 0.41 S ATOM 0 H CYS A 64 6.800 4.874 -6.406 1.00 0.25 H new ATOM 0 HA CYS A 64 4.709 4.097 -8.340 1.00 0.28 H new ATOM 0 HB2 CYS A 64 7.119 3.486 -8.764 1.00 0.32 H new ATOM 0 HB3 CYS A 64 7.113 2.564 -7.274 1.00 0.32 H new ATOM 926 N ASN A 65 4.686 3.541 -5.220 1.00 0.24 N ATOM 927 CA ASN A 65 3.967 2.904 -4.117 1.00 0.24 C ATOM 928 C ASN A 65 3.049 3.889 -3.384 1.00 0.25 C ATOM 929 O ASN A 65 3.258 4.168 -2.198 1.00 0.35 O ATOM 930 CB ASN A 65 4.956 2.289 -3.126 1.00 0.25 C ATOM 931 CG ASN A 65 4.307 1.236 -2.246 1.00 0.67 C ATOM 932 OD1 ASN A 65 4.329 0.050 -2.568 1.00 1.59 O ATOM 933 ND2 ASN A 65 3.718 1.666 -1.133 1.00 0.46 N ATOM 0 H ASN A 65 5.248 4.349 -4.951 1.00 0.24 H new ATOM 0 HA ASN A 65 3.342 2.121 -4.548 1.00 0.24 H new ATOM 0 HB2 ASN A 65 5.785 1.841 -3.674 1.00 0.25 H new ATOM 0 HB3 ASN A 65 5.376 3.076 -2.499 1.00 0.25 H new ATOM 0 HD21 ASN A 65 3.261 1.002 -0.508 1.00 0.46 H new ATOM 0 HD22 ASN A 65 3.724 2.660 -0.904 1.00 0.46 H new ATOM 940 N PRO A 66 2.046 4.455 -4.093 1.00 0.25 N ATOM 941 CA PRO A 66 1.075 5.380 -3.517 1.00 0.29 C ATOM 942 C PRO A 66 -0.235 4.692 -3.145 1.00 0.31 C ATOM 943 O PRO A 66 -0.295 3.468 -3.026 1.00 0.64 O ATOM 944 CB PRO A 66 0.842 6.325 -4.687 1.00 0.34 C ATOM 945 CG PRO A 66 0.847 5.419 -5.871 1.00 0.46 C ATOM 946 CD PRO A 66 1.810 4.301 -5.541 1.00 0.30 C ATOM 0 HA PRO A 66 1.423 5.845 -2.595 1.00 0.29 H new ATOM 0 HB2 PRO A 66 -0.105 6.856 -4.592 1.00 0.34 H new ATOM 0 HB3 PRO A 66 1.625 7.080 -4.756 1.00 0.34 H new ATOM 0 HG2 PRO A 66 -0.152 5.028 -6.066 1.00 0.46 H new ATOM 0 HG3 PRO A 66 1.162 5.952 -6.768 1.00 0.46 H new ATOM 0 HD2 PRO A 66 1.385 3.325 -5.775 1.00 0.30 H new ATOM 0 HD3 PRO A 66 2.736 4.390 -6.109 1.00 0.30 H new ATOM 954 N HIS A 67 -1.279 5.494 -2.962 1.00 0.26 N ATOM 955 CA HIS A 67 -2.600 4.977 -2.633 1.00 0.30 C ATOM 956 C HIS A 67 -3.468 4.900 -3.893 1.00 0.39 C ATOM 957 O HIS A 67 -3.874 5.931 -4.430 1.00 0.56 O ATOM 958 CB HIS A 67 -3.270 5.873 -1.595 1.00 0.39 C ATOM 959 CG HIS A 67 -4.177 5.131 -0.666 1.00 0.44 C ATOM 960 ND1 HIS A 67 -5.526 4.975 -0.893 1.00 0.59 N ATOM 961 CD2 HIS A 67 -3.917 4.498 0.500 1.00 0.46 C ATOM 962 CE1 HIS A 67 -6.059 4.278 0.095 1.00 0.64 C ATOM 963 NE2 HIS A 67 -5.103 3.976 0.954 1.00 0.56 N ATOM 0 H HIS A 67 -1.233 6.510 -3.037 1.00 0.26 H new ATOM 0 HA HIS A 67 -2.489 3.975 -2.219 1.00 0.30 H new ATOM 0 HB2 HIS A 67 -2.501 6.379 -1.012 1.00 0.39 H new ATOM 0 HB3 HIS A 67 -3.842 6.646 -2.108 1.00 0.39 H new ATOM 0 HD2 HIS A 67 -2.955 4.418 0.984 1.00 0.46 H new ATOM 0 HE1 HIS A 67 -7.099 4.002 0.185 1.00 0.64 H new ATOM 0 HE2 HIS A 67 -5.225 3.442 1.814 1.00 0.56 H new ATOM 972 N PRO A 68 -3.762 3.680 -4.382 1.00 0.43 N ATOM 973 CA PRO A 68 -4.577 3.473 -5.590 1.00 0.57 C ATOM 974 C PRO A 68 -5.879 4.274 -5.597 1.00 0.75 C ATOM 975 O PRO A 68 -6.443 4.534 -6.658 1.00 0.94 O ATOM 976 CB PRO A 68 -4.870 1.974 -5.539 1.00 0.71 C ATOM 977 CG PRO A 68 -3.673 1.403 -4.877 1.00 0.86 C ATOM 978 CD PRO A 68 -3.323 2.392 -3.805 1.00 0.53 C ATOM 0 HA PRO A 68 -4.059 3.808 -6.489 1.00 0.57 H new ATOM 0 HB2 PRO A 68 -5.778 1.763 -4.975 1.00 0.71 H new ATOM 0 HB3 PRO A 68 -5.011 1.560 -6.537 1.00 0.71 H new ATOM 0 HG2 PRO A 68 -3.884 0.420 -4.455 1.00 0.86 H new ATOM 0 HG3 PRO A 68 -2.852 1.277 -5.583 1.00 0.86 H new ATOM 0 HD2 PRO A 68 -3.838 2.172 -2.870 1.00 0.53 H new ATOM 0 HD3 PRO A 68 -2.255 2.390 -3.588 1.00 0.53 H new