USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 376 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 7 LYS NZ :NH3+ -113:sc= 1.83 (180deg=-0.15) USER MOD Set 1.2: A 20 TYR OH : rot 122:sc= 2.27 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -149:sc= 1.23 (180deg=1.18) USER MOD Single : A 13 LYS NZ :NH3+ 163:sc= 1.22 (180deg=1.09) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -82:sc= 1.21 USER MOD Single : A 27 LYS NZ :NH3+ -175:sc= -0.944 (180deg=-1.1) USER MOD Single : A 29 THR OG1 : rot 81:sc= 1.05 USER MOD Single : A 33 TYR OH : rot -18:sc= 1.25 USER MOD Single : A 39 ASN : amide:sc= -2.15 K(o=-2.1,f=-4.4!) USER MOD Single : A 41 ASN : amide:sc= -1.94 K(o=-1.9,f=-5.9!) USER MOD Single : A 42 ASN :FLIP amide:sc= 1.62 F(o=0.57,f=1.6) USER MOD Single : A 45 THR OG1 : rot -160:sc= 0.686 USER MOD Single : A 47 HIS :FLIP no HD1:sc= -0.103 F(o=-0.69,f=-0.1) USER MOD Single : A 48 GLN : amide:sc= 0.691 K(o=0.69,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 14 N ILE A 2 -10.828 -1.721 2.252 1.00 1.35 N ATOM 15 CA ILE A 2 -9.423 -1.788 2.667 1.00 1.23 C ATOM 16 C ILE A 2 -8.587 -0.598 2.199 1.00 1.20 C ATOM 17 O ILE A 2 -7.687 -0.145 2.902 1.00 1.36 O ATOM 18 CB ILE A 2 -8.800 -3.109 2.175 1.00 1.25 C ATOM 19 CG1 ILE A 2 -9.136 -3.435 0.706 1.00 1.43 C ATOM 20 CG2 ILE A 2 -9.216 -4.256 3.103 1.00 1.31 C ATOM 21 CD1 ILE A 2 -8.325 -4.620 0.173 1.00 2.42 C ATOM 0 HA ILE A 2 -9.415 -1.749 3.756 1.00 1.23 H new ATOM 0 HB ILE A 2 -7.718 -2.985 2.209 1.00 1.25 H new ATOM 0 HG12 ILE A 2 -10.200 -3.657 0.620 1.00 1.43 H new ATOM 0 HG13 ILE A 2 -8.943 -2.558 0.088 1.00 1.43 H new ATOM 0 HG21 ILE A 2 -8.773 -5.188 2.751 1.00 1.31 H new ATOM 0 HG22 ILE A 2 -8.869 -4.049 4.115 1.00 1.31 H new ATOM 0 HG23 ILE A 2 -10.302 -4.348 3.103 1.00 1.31 H new ATOM 0 HD11 ILE A 2 -8.598 -4.810 -0.865 1.00 2.42 H new ATOM 0 HD12 ILE A 2 -7.261 -4.389 0.232 1.00 2.42 H new ATOM 0 HD13 ILE A 2 -8.538 -5.505 0.772 1.00 2.42 H new ATOM 33 N CYS A 3 -8.963 -0.064 1.039 1.00 1.33 N ATOM 34 CA CYS A 3 -8.499 1.198 0.481 1.00 1.38 C ATOM 35 C CYS A 3 -8.162 2.242 1.529 1.00 1.40 C ATOM 36 O CYS A 3 -7.143 2.920 1.435 1.00 1.71 O ATOM 37 CB CYS A 3 -9.607 1.756 -0.372 1.00 1.36 C ATOM 38 SG CYS A 3 -9.078 2.991 -1.569 1.00 1.91 S ATOM 0 H CYS A 3 -9.638 -0.529 0.431 1.00 1.33 H new ATOM 0 HA CYS A 3 -7.586 0.988 -0.076 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -10.087 0.935 -0.904 1.00 1.36 H new ATOM 0 HB3 CYS A 3 -10.361 2.199 0.278 1.00 1.36 H new ATOM 43 N SER A 4 -9.073 2.350 2.496 1.00 1.22 N ATOM 44 CA SER A 4 -9.162 3.455 3.425 1.00 1.21 C ATOM 45 C SER A 4 -8.024 3.426 4.452 1.00 0.97 C ATOM 46 O SER A 4 -7.752 4.457 5.066 1.00 1.02 O ATOM 47 CB SER A 4 -10.515 3.364 4.141 1.00 1.44 C ATOM 48 OG SER A 4 -11.443 4.270 3.577 1.00 2.09 O ATOM 0 H SER A 4 -9.790 1.641 2.652 1.00 1.22 H new ATOM 0 HA SER A 4 -9.075 4.392 2.875 1.00 1.21 H new ATOM 0 HB2 SER A 4 -10.902 2.348 4.069 1.00 1.44 H new ATOM 0 HB3 SER A 4 -10.386 3.581 5.201 1.00 1.44 H new ATOM 0 HG SER A 4 -12.300 4.195 4.047 1.00 2.09 H new ATOM 54 N GLU A 5 -7.378 2.276 4.684 1.00 0.85 N ATOM 55 CA GLU A 5 -6.201 2.271 5.545 1.00 0.65 C ATOM 56 C GLU A 5 -5.100 3.136 4.913 1.00 0.67 C ATOM 57 O GLU A 5 -5.113 3.338 3.703 1.00 0.90 O ATOM 58 CB GLU A 5 -5.683 0.843 5.726 1.00 0.77 C ATOM 59 CG GLU A 5 -6.461 -0.001 6.730 1.00 1.07 C ATOM 60 CD GLU A 5 -5.636 -1.246 6.995 1.00 2.11 C ATOM 61 OE1 GLU A 5 -4.758 -1.157 7.887 1.00 3.22 O ATOM 62 OE2 GLU A 5 -5.798 -2.216 6.218 1.00 2.96 O ATOM 0 H GLU A 5 -7.643 1.369 4.300 1.00 0.85 H new ATOM 0 HA GLU A 5 -6.475 2.676 6.519 1.00 0.65 H new ATOM 0 HB2 GLU A 5 -5.702 0.340 4.759 1.00 0.77 H new ATOM 0 HB3 GLU A 5 -4.641 0.888 6.042 1.00 0.77 H new ATOM 0 HG2 GLU A 5 -6.629 0.554 7.653 1.00 1.07 H new ATOM 0 HG3 GLU A 5 -7.442 -0.265 6.334 1.00 1.07 H new ATOM 69 N PRO A 6 -4.134 3.637 5.695 1.00 0.74 N ATOM 70 CA PRO A 6 -2.983 4.343 5.161 1.00 0.82 C ATOM 71 C PRO A 6 -1.844 3.371 4.827 1.00 0.74 C ATOM 72 O PRO A 6 -1.822 2.230 5.303 1.00 0.81 O ATOM 73 CB PRO A 6 -2.565 5.278 6.299 1.00 1.06 C ATOM 74 CG PRO A 6 -2.867 4.436 7.542 1.00 1.12 C ATOM 75 CD PRO A 6 -4.135 3.674 7.148 1.00 0.93 C ATOM 0 HA PRO A 6 -3.214 4.870 4.235 1.00 0.82 H new ATOM 0 HB2 PRO A 6 -1.511 5.548 6.237 1.00 1.06 H new ATOM 0 HB3 PRO A 6 -3.133 6.208 6.290 1.00 1.06 H new ATOM 0 HG2 PRO A 6 -2.047 3.758 7.778 1.00 1.12 H new ATOM 0 HG3 PRO A 6 -3.029 5.060 8.421 1.00 1.12 H new ATOM 0 HD2 PRO A 6 -4.133 2.667 7.566 1.00 0.93 H new ATOM 0 HD3 PRO A 6 -5.026 4.174 7.527 1.00 0.93 H new ATOM 83 N LYS A 7 -0.854 3.879 4.077 1.00 0.77 N ATOM 84 CA LYS A 7 0.496 3.333 4.031 1.00 0.64 C ATOM 85 C LYS A 7 0.946 3.027 5.451 1.00 0.59 C ATOM 86 O LYS A 7 0.824 3.847 6.360 1.00 0.68 O ATOM 87 CB LYS A 7 1.419 4.362 3.366 1.00 0.69 C ATOM 88 CG LYS A 7 2.902 4.411 3.736 1.00 0.86 C ATOM 89 CD LYS A 7 3.499 5.753 3.265 1.00 1.51 C ATOM 90 CE LYS A 7 2.880 6.971 3.998 1.00 2.25 C ATOM 91 NZ LYS A 7 2.059 7.837 3.118 1.00 2.65 N ATOM 0 H LYS A 7 -0.979 4.695 3.478 1.00 0.77 H new ATOM 0 HA LYS A 7 0.528 2.411 3.450 1.00 0.64 H new ATOM 0 HB2 LYS A 7 1.359 4.203 2.289 1.00 0.69 H new ATOM 0 HB3 LYS A 7 1.002 5.349 3.567 1.00 0.69 H new ATOM 0 HG2 LYS A 7 3.024 4.304 4.814 1.00 0.86 H new ATOM 0 HG3 LYS A 7 3.433 3.580 3.271 1.00 0.86 H new ATOM 0 HD2 LYS A 7 4.577 5.744 3.429 1.00 1.51 H new ATOM 0 HD3 LYS A 7 3.340 5.860 2.192 1.00 1.51 H new ATOM 0 HE2 LYS A 7 2.262 6.614 4.822 1.00 2.25 H new ATOM 0 HE3 LYS A 7 3.681 7.567 4.436 1.00 2.25 H new ATOM 0 HZ1 LYS A 7 2.523 8.761 3.010 1.00 2.65 H new ATOM 0 HZ2 LYS A 7 1.959 7.388 2.185 1.00 2.65 H new ATOM 0 HZ3 LYS A 7 1.118 7.969 3.541 1.00 2.65 H new ATOM 105 N LYS A 8 1.479 1.826 5.606 1.00 0.67 N ATOM 106 CA LYS A 8 1.774 1.246 6.902 1.00 0.88 C ATOM 107 C LYS A 8 2.830 0.171 6.619 1.00 0.94 C ATOM 108 O LYS A 8 2.495 -0.915 6.152 1.00 1.42 O ATOM 109 CB LYS A 8 0.446 0.712 7.475 1.00 1.24 C ATOM 110 CG LYS A 8 0.532 -0.338 8.589 1.00 1.81 C ATOM 111 CD LYS A 8 -0.819 -1.009 8.795 1.00 2.17 C ATOM 112 CE LYS A 8 -0.974 -1.851 10.066 1.00 4.00 C ATOM 113 NZ LYS A 8 -0.194 -3.103 10.002 1.00 5.17 N ATOM 0 H LYS A 8 1.722 1.220 4.823 1.00 0.67 H new ATOM 0 HA LYS A 8 2.172 1.932 7.650 1.00 0.88 H new ATOM 0 HB2 LYS A 8 -0.123 1.561 7.855 1.00 1.24 H new ATOM 0 HB3 LYS A 8 -0.129 0.285 6.653 1.00 1.24 H new ATOM 0 HG2 LYS A 8 1.281 -1.087 8.334 1.00 1.81 H new ATOM 0 HG3 LYS A 8 0.856 0.133 9.517 1.00 1.81 H new ATOM 0 HD2 LYS A 8 -1.587 -0.236 8.801 1.00 2.17 H new ATOM 0 HD3 LYS A 8 -1.018 -1.649 7.935 1.00 2.17 H new ATOM 0 HE2 LYS A 8 -0.652 -1.267 10.928 1.00 4.00 H new ATOM 0 HE3 LYS A 8 -2.027 -2.088 10.217 1.00 4.00 H new ATOM 0 HZ1 LYS A 8 -0.679 -3.843 10.549 1.00 5.17 H new ATOM 0 HZ2 LYS A 8 -0.106 -3.407 9.011 1.00 5.17 H new ATOM 0 HZ3 LYS A 8 0.753 -2.943 10.401 1.00 5.17 H new ATOM 127 N VAL A 9 4.110 0.486 6.847 1.00 0.73 N ATOM 128 CA VAL A 9 5.236 -0.340 6.409 1.00 0.71 C ATOM 129 C VAL A 9 5.127 -1.778 6.935 1.00 0.92 C ATOM 130 O VAL A 9 5.399 -2.733 6.207 1.00 1.31 O ATOM 131 CB VAL A 9 6.570 0.309 6.832 1.00 0.71 C ATOM 132 CG1 VAL A 9 7.768 -0.509 6.327 1.00 0.78 C ATOM 133 CG2 VAL A 9 6.700 1.739 6.286 1.00 0.89 C ATOM 0 H VAL A 9 4.394 1.329 7.345 1.00 0.73 H new ATOM 0 HA VAL A 9 5.207 -0.397 5.321 1.00 0.71 H new ATOM 0 HB VAL A 9 6.570 0.334 7.922 1.00 0.71 H new ATOM 0 HG11 VAL A 9 8.695 -0.028 6.640 1.00 0.78 H new ATOM 0 HG12 VAL A 9 7.723 -1.515 6.743 1.00 0.78 H new ATOM 0 HG13 VAL A 9 7.738 -0.565 5.239 1.00 0.78 H new ATOM 0 HG21 VAL A 9 7.652 2.165 6.604 1.00 0.89 H new ATOM 0 HG22 VAL A 9 6.658 1.718 5.197 1.00 0.89 H new ATOM 0 HG23 VAL A 9 5.883 2.350 6.669 1.00 0.89 H new ATOM 143 N GLY A 10 4.752 -1.924 8.210 1.00 1.15 N ATOM 144 CA GLY A 10 4.772 -3.198 8.912 1.00 1.50 C ATOM 145 C GLY A 10 6.094 -3.350 9.666 1.00 1.28 C ATOM 146 O GLY A 10 7.108 -2.779 9.272 1.00 1.90 O ATOM 0 H GLY A 10 4.423 -1.148 8.784 1.00 1.15 H new ATOM 0 HA2 GLY A 10 3.936 -3.253 9.609 1.00 1.50 H new ATOM 0 HA3 GLY A 10 4.650 -4.017 8.203 1.00 1.50 H new ATOM 150 N ARG A 11 6.086 -4.091 10.779 1.00 1.34 N ATOM 151 CA ARG A 11 7.198 -4.084 11.731 1.00 1.40 C ATOM 152 C ARG A 11 8.365 -4.983 11.293 1.00 1.16 C ATOM 153 O ARG A 11 8.836 -5.802 12.082 1.00 1.39 O ATOM 154 CB ARG A 11 6.694 -4.422 13.148 1.00 2.02 C ATOM 155 CG ARG A 11 5.918 -5.747 13.230 1.00 2.66 C ATOM 156 CD ARG A 11 5.897 -6.339 14.646 1.00 3.35 C ATOM 157 NE ARG A 11 5.359 -5.400 15.648 1.00 3.83 N ATOM 158 CZ ARG A 11 6.063 -4.727 16.576 1.00 4.53 C ATOM 159 NH1 ARG A 11 7.401 -4.777 16.588 1.00 4.90 N ATOM 160 NH2 ARG A 11 5.420 -3.999 17.496 1.00 5.61 N ATOM 0 H ARG A 11 5.316 -4.706 11.042 1.00 1.34 H new ATOM 0 HA ARG A 11 7.607 -3.074 11.751 1.00 1.40 H new ATOM 0 HB2 ARG A 11 7.547 -4.468 13.826 1.00 2.02 H new ATOM 0 HB3 ARG A 11 6.052 -3.613 13.498 1.00 2.02 H new ATOM 0 HG2 ARG A 11 4.894 -5.584 12.894 1.00 2.66 H new ATOM 0 HG3 ARG A 11 6.366 -6.468 12.547 1.00 2.66 H new ATOM 0 HD2 ARG A 11 5.296 -7.248 14.646 1.00 3.35 H new ATOM 0 HD3 ARG A 11 6.909 -6.626 14.930 1.00 3.35 H new ATOM 0 HE ARG A 11 4.351 -5.245 15.636 1.00 3.83 H new ATOM 0 HH11 ARG A 11 7.897 -5.330 15.889 1.00 4.90 H new ATOM 0 HH12 ARG A 11 7.924 -4.263 17.296 1.00 4.90 H new ATOM 0 HH21 ARG A 11 4.401 -3.956 17.492 1.00 5.61 H new ATOM 0 HH22 ARG A 11 5.949 -3.487 18.202 1.00 5.61 H new ATOM 174 N CYS A 12 8.839 -4.834 10.052 1.00 1.19 N ATOM 175 CA CYS A 12 9.969 -5.587 9.518 1.00 0.99 C ATOM 176 C CYS A 12 10.828 -4.619 8.713 1.00 1.09 C ATOM 177 O CYS A 12 10.303 -3.775 7.988 1.00 1.35 O ATOM 178 CB CYS A 12 9.508 -6.703 8.574 1.00 1.17 C ATOM 179 SG CYS A 12 8.619 -8.136 9.240 1.00 1.69 S ATOM 0 H CYS A 12 8.439 -4.176 9.383 1.00 1.19 H new ATOM 0 HA CYS A 12 10.514 -6.038 10.347 1.00 0.99 H new ATOM 0 HB2 CYS A 12 8.869 -6.246 7.818 1.00 1.17 H new ATOM 0 HB3 CYS A 12 10.392 -7.079 8.059 1.00 1.17 H new ATOM 184 N LYS A 13 12.150 -4.772 8.789 1.00 1.37 N ATOM 185 CA LYS A 13 13.096 -3.885 8.123 1.00 1.73 C ATOM 186 C LYS A 13 13.310 -4.352 6.678 1.00 1.64 C ATOM 187 O LYS A 13 14.449 -4.598 6.270 1.00 2.38 O ATOM 188 CB LYS A 13 14.408 -3.859 8.924 1.00 2.13 C ATOM 189 CG LYS A 13 15.322 -2.702 8.482 1.00 2.85 C ATOM 190 CD LYS A 13 16.803 -2.936 8.828 1.00 3.85 C ATOM 191 CE LYS A 13 17.428 -4.186 8.181 1.00 4.86 C ATOM 192 NZ LYS A 13 17.096 -4.324 6.746 1.00 5.62 N ATOM 0 H LYS A 13 12.595 -5.521 9.319 1.00 1.37 H new ATOM 0 HA LYS A 13 12.706 -2.868 8.083 1.00 1.73 H new ATOM 0 HB2 LYS A 13 14.184 -3.760 9.986 1.00 2.13 H new ATOM 0 HB3 LYS A 13 14.932 -4.806 8.795 1.00 2.13 H new ATOM 0 HG2 LYS A 13 15.225 -2.561 7.406 1.00 2.85 H new ATOM 0 HG3 LYS A 13 14.986 -1.780 8.956 1.00 2.85 H new ATOM 0 HD2 LYS A 13 17.376 -2.061 8.522 1.00 3.85 H new ATOM 0 HD3 LYS A 13 16.900 -3.017 9.911 1.00 3.85 H new ATOM 0 HE2 LYS A 13 18.511 -4.144 8.295 1.00 4.86 H new ATOM 0 HE3 LYS A 13 17.086 -5.073 8.714 1.00 4.86 H new ATOM 0 HZ1 LYS A 13 17.754 -4.994 6.300 1.00 5.62 H new ATOM 0 HZ2 LYS A 13 16.123 -4.677 6.647 1.00 5.62 H new ATOM 0 HZ3 LYS A 13 17.177 -3.398 6.280 1.00 5.62 H new ATOM 206 N GLY A 14 12.225 -4.491 5.917 1.00 1.19 N ATOM 207 CA GLY A 14 12.268 -4.953 4.537 1.00 1.13 C ATOM 208 C GLY A 14 12.189 -3.790 3.552 1.00 1.18 C ATOM 209 O GLY A 14 11.967 -2.646 3.944 1.00 1.67 O ATOM 0 H GLY A 14 11.283 -4.283 6.248 1.00 1.19 H new ATOM 0 HA2 GLY A 14 13.189 -5.511 4.368 1.00 1.13 H new ATOM 0 HA3 GLY A 14 11.441 -5.640 4.357 1.00 1.13 H new ATOM 213 N TYR A 15 12.364 -4.102 2.266 1.00 0.97 N ATOM 214 CA TYR A 15 12.256 -3.167 1.160 1.00 0.92 C ATOM 215 C TYR A 15 11.496 -3.861 0.035 1.00 0.80 C ATOM 216 O TYR A 15 12.090 -4.370 -0.912 1.00 0.96 O ATOM 217 CB TYR A 15 13.655 -2.714 0.732 1.00 1.09 C ATOM 218 CG TYR A 15 13.671 -1.752 -0.444 1.00 1.02 C ATOM 219 CD1 TYR A 15 13.296 -0.408 -0.262 1.00 0.98 C ATOM 220 CD2 TYR A 15 13.990 -2.216 -1.735 1.00 1.10 C ATOM 221 CE1 TYR A 15 13.211 0.455 -1.368 1.00 0.97 C ATOM 222 CE2 TYR A 15 13.871 -1.361 -2.844 1.00 1.10 C ATOM 223 CZ TYR A 15 13.469 -0.028 -2.661 1.00 1.00 C ATOM 224 OH TYR A 15 13.341 0.806 -3.731 1.00 1.09 O ATOM 0 H TYR A 15 12.593 -5.049 1.963 1.00 0.97 H new ATOM 0 HA TYR A 15 11.709 -2.269 1.446 1.00 0.92 H new ATOM 0 HB2 TYR A 15 14.145 -2.238 1.581 1.00 1.09 H new ATOM 0 HB3 TYR A 15 14.245 -3.593 0.474 1.00 1.09 H new ATOM 0 HD1 TYR A 15 13.073 -0.039 0.728 1.00 0.98 H new ATOM 0 HD2 TYR A 15 14.327 -3.233 -1.873 1.00 1.10 H new ATOM 0 HE1 TYR A 15 12.947 1.492 -1.223 1.00 0.97 H new ATOM 0 HE2 TYR A 15 14.088 -1.729 -3.836 1.00 1.10 H new ATOM 0 HH TYR A 15 13.556 0.318 -4.553 1.00 1.09 H new ATOM 234 N PHE A 16 10.173 -3.903 0.165 1.00 0.60 N ATOM 235 CA PHE A 16 9.287 -4.481 -0.831 1.00 0.52 C ATOM 236 C PHE A 16 8.414 -3.348 -1.361 1.00 0.43 C ATOM 237 O PHE A 16 7.552 -2.879 -0.624 1.00 0.44 O ATOM 238 CB PHE A 16 8.436 -5.582 -0.188 1.00 0.53 C ATOM 239 CG PHE A 16 9.247 -6.729 0.384 1.00 0.67 C ATOM 240 CD1 PHE A 16 9.804 -6.623 1.672 1.00 0.86 C ATOM 241 CD2 PHE A 16 9.484 -7.883 -0.385 1.00 0.77 C ATOM 242 CE1 PHE A 16 10.555 -7.684 2.207 1.00 1.01 C ATOM 243 CE2 PHE A 16 10.243 -8.940 0.146 1.00 0.94 C ATOM 244 CZ PHE A 16 10.769 -8.846 1.446 1.00 1.01 C ATOM 0 H PHE A 16 9.683 -3.530 0.978 1.00 0.60 H new ATOM 0 HA PHE A 16 9.846 -4.937 -1.648 1.00 0.52 H new ATOM 0 HB2 PHE A 16 7.833 -5.144 0.607 1.00 0.53 H new ATOM 0 HB3 PHE A 16 7.744 -5.975 -0.933 1.00 0.53 H new ATOM 0 HD1 PHE A 16 9.654 -5.724 2.251 1.00 0.86 H new ATOM 0 HD2 PHE A 16 9.082 -7.957 -1.385 1.00 0.77 H new ATOM 0 HE1 PHE A 16 10.967 -7.606 3.202 1.00 1.01 H new ATOM 0 HE2 PHE A 16 10.422 -9.826 -0.446 1.00 0.94 H new ATOM 0 HZ PHE A 16 11.337 -9.666 1.860 1.00 1.01 H new ATOM 254 N PRO A 17 8.610 -2.853 -2.590 1.00 0.42 N ATOM 255 CA PRO A 17 7.740 -1.816 -3.109 1.00 0.43 C ATOM 256 C PRO A 17 6.318 -2.375 -3.244 1.00 0.52 C ATOM 257 O PRO A 17 6.116 -3.493 -3.724 1.00 0.78 O ATOM 258 CB PRO A 17 8.353 -1.385 -4.443 1.00 0.52 C ATOM 259 CG PRO A 17 9.160 -2.605 -4.886 1.00 0.56 C ATOM 260 CD PRO A 17 9.602 -3.256 -3.573 1.00 0.49 C ATOM 0 HA PRO A 17 7.660 -0.948 -2.454 1.00 0.43 H new ATOM 0 HB2 PRO A 17 7.584 -1.128 -5.172 1.00 0.52 H new ATOM 0 HB3 PRO A 17 8.988 -0.507 -4.326 1.00 0.52 H new ATOM 0 HG2 PRO A 17 8.556 -3.286 -5.485 1.00 0.56 H new ATOM 0 HG3 PRO A 17 10.016 -2.317 -5.496 1.00 0.56 H new ATOM 0 HD2 PRO A 17 9.644 -4.341 -3.667 1.00 0.49 H new ATOM 0 HD3 PRO A 17 10.599 -2.922 -3.285 1.00 0.49 H new ATOM 268 N ARG A 18 5.330 -1.611 -2.786 1.00 0.41 N ATOM 269 CA ARG A 18 3.920 -1.877 -3.000 1.00 0.39 C ATOM 270 C ARG A 18 3.271 -0.589 -3.483 1.00 0.29 C ATOM 271 O ARG A 18 3.894 0.469 -3.483 1.00 0.30 O ATOM 272 CB ARG A 18 3.268 -2.360 -1.693 1.00 0.49 C ATOM 273 CG ARG A 18 3.697 -3.780 -1.306 1.00 0.61 C ATOM 274 CD ARG A 18 2.919 -4.784 -2.154 1.00 0.68 C ATOM 275 NE ARG A 18 3.485 -6.138 -2.140 1.00 1.23 N ATOM 276 CZ ARG A 18 4.126 -6.645 -3.205 1.00 1.59 C ATOM 277 NH1 ARG A 18 4.817 -5.847 -4.024 1.00 3.06 N ATOM 278 NH2 ARG A 18 4.014 -7.949 -3.464 1.00 2.22 N ATOM 0 H ARG A 18 5.499 -0.766 -2.240 1.00 0.41 H new ATOM 0 HA ARG A 18 3.787 -2.662 -3.745 1.00 0.39 H new ATOM 0 HB2 ARG A 18 3.529 -1.674 -0.887 1.00 0.49 H new ATOM 0 HB3 ARG A 18 2.184 -2.329 -1.800 1.00 0.49 H new ATOM 0 HG2 ARG A 18 4.768 -3.905 -1.463 1.00 0.61 H new ATOM 0 HG3 ARG A 18 3.507 -3.955 -0.247 1.00 0.61 H new ATOM 0 HD2 ARG A 18 1.890 -4.827 -1.796 1.00 0.68 H new ATOM 0 HD3 ARG A 18 2.884 -4.426 -3.183 1.00 0.68 H new ATOM 0 HE ARG A 18 3.389 -6.708 -1.300 1.00 1.23 H new ATOM 0 HH11 ARG A 18 4.860 -4.844 -3.842 1.00 3.06 H new ATOM 0 HH12 ARG A 18 5.301 -6.241 -4.831 1.00 3.06 H new ATOM 0 HH21 ARG A 18 3.449 -8.543 -2.857 1.00 2.22 H new ATOM 0 HH22 ARG A 18 4.494 -8.352 -4.269 1.00 2.22 H new ATOM 292 N PHE A 19 2.009 -0.694 -3.880 1.00 0.29 N ATOM 293 CA PHE A 19 1.131 0.407 -4.193 1.00 0.31 C ATOM 294 C PHE A 19 0.095 0.491 -3.091 1.00 0.30 C ATOM 295 O PHE A 19 -0.348 -0.536 -2.576 1.00 0.33 O ATOM 296 CB PHE A 19 0.452 0.178 -5.545 1.00 0.35 C ATOM 297 CG PHE A 19 1.220 0.784 -6.699 1.00 0.36 C ATOM 298 CD1 PHE A 19 2.349 0.126 -7.216 1.00 0.34 C ATOM 299 CD2 PHE A 19 0.869 2.059 -7.181 1.00 0.46 C ATOM 300 CE1 PHE A 19 3.099 0.722 -8.244 1.00 0.43 C ATOM 301 CE2 PHE A 19 1.627 2.660 -8.200 1.00 0.50 C ATOM 302 CZ PHE A 19 2.736 1.987 -8.739 1.00 0.48 C ATOM 0 H PHE A 19 1.555 -1.600 -3.996 1.00 0.29 H new ATOM 0 HA PHE A 19 1.694 1.338 -4.259 1.00 0.31 H new ATOM 0 HB2 PHE A 19 0.339 -0.893 -5.713 1.00 0.35 H new ATOM 0 HB3 PHE A 19 -0.551 0.604 -5.519 1.00 0.35 H new ATOM 0 HD1 PHE A 19 2.640 -0.837 -6.823 1.00 0.34 H new ATOM 0 HD2 PHE A 19 0.016 2.576 -6.767 1.00 0.46 H new ATOM 0 HE1 PHE A 19 3.955 0.208 -8.654 1.00 0.43 H new ATOM 0 HE2 PHE A 19 1.357 3.639 -8.569 1.00 0.50 H new ATOM 0 HZ PHE A 19 3.310 2.441 -9.533 1.00 0.48 H new ATOM 312 N TYR A 20 -0.311 1.707 -2.751 1.00 0.37 N ATOM 313 CA TYR A 20 -1.435 1.945 -1.880 1.00 0.39 C ATOM 314 C TYR A 20 -2.337 2.978 -2.527 1.00 0.36 C ATOM 315 O TYR A 20 -1.897 3.732 -3.396 1.00 0.47 O ATOM 316 CB TYR A 20 -0.984 2.403 -0.494 1.00 0.48 C ATOM 317 CG TYR A 20 -0.398 3.795 -0.323 1.00 0.50 C ATOM 318 CD1 TYR A 20 0.745 4.187 -1.040 1.00 0.60 C ATOM 319 CD2 TYR A 20 -0.893 4.638 0.693 1.00 0.49 C ATOM 320 CE1 TYR A 20 1.351 5.427 -0.788 1.00 0.62 C ATOM 321 CE2 TYR A 20 -0.240 5.844 0.996 1.00 0.57 C ATOM 322 CZ TYR A 20 0.859 6.252 0.229 1.00 0.59 C ATOM 323 OH TYR A 20 1.572 7.344 0.609 1.00 0.72 O ATOM 0 H TYR A 20 0.141 2.560 -3.080 1.00 0.37 H new ATOM 0 HA TYR A 20 -1.983 1.013 -1.739 1.00 0.39 H new ATOM 0 HB2 TYR A 20 -1.843 2.326 0.172 1.00 0.48 H new ATOM 0 HB3 TYR A 20 -0.241 1.689 -0.139 1.00 0.48 H new ATOM 0 HD1 TYR A 20 1.160 3.530 -1.790 1.00 0.60 H new ATOM 0 HD2 TYR A 20 -1.779 4.355 1.241 1.00 0.49 H new ATOM 0 HE1 TYR A 20 2.197 5.745 -1.379 1.00 0.62 H new ATOM 0 HE2 TYR A 20 -0.584 6.455 1.818 1.00 0.57 H new ATOM 0 HH TYR A 20 1.022 8.148 0.500 1.00 0.72 H new ATOM 333 N PHE A 21 -3.586 3.030 -2.066 1.00 0.33 N ATOM 334 CA PHE A 21 -4.357 4.242 -2.215 1.00 0.38 C ATOM 335 C PHE A 21 -3.771 5.227 -1.213 1.00 0.49 C ATOM 336 O PHE A 21 -3.972 5.062 -0.009 1.00 0.63 O ATOM 337 CB PHE A 21 -5.837 3.981 -1.938 1.00 0.57 C ATOM 338 CG PHE A 21 -6.672 5.241 -2.031 1.00 0.78 C ATOM 339 CD1 PHE A 21 -6.908 5.835 -3.283 1.00 1.09 C ATOM 340 CD2 PHE A 21 -7.148 5.860 -0.860 1.00 0.91 C ATOM 341 CE1 PHE A 21 -7.690 7.000 -3.372 1.00 1.37 C ATOM 342 CE2 PHE A 21 -7.927 7.026 -0.950 1.00 1.08 C ATOM 343 CZ PHE A 21 -8.222 7.579 -2.208 1.00 1.26 C ATOM 0 H PHE A 21 -4.068 2.262 -1.599 1.00 0.33 H new ATOM 0 HA PHE A 21 -4.303 4.633 -3.231 1.00 0.38 H new ATOM 0 HB2 PHE A 21 -6.213 3.246 -2.649 1.00 0.57 H new ATOM 0 HB3 PHE A 21 -5.947 3.548 -0.944 1.00 0.57 H new ATOM 0 HD1 PHE A 21 -6.489 5.396 -4.176 1.00 1.09 H new ATOM 0 HD2 PHE A 21 -6.915 5.439 0.107 1.00 0.91 H new ATOM 0 HE1 PHE A 21 -7.882 7.450 -4.335 1.00 1.37 H new ATOM 0 HE2 PHE A 21 -8.299 7.497 -0.052 1.00 1.08 H new ATOM 0 HZ PHE A 21 -8.858 8.449 -2.280 1.00 1.26 H new ATOM 353 N ASP A 22 -3.014 6.200 -1.713 1.00 0.51 N ATOM 354 CA ASP A 22 -2.561 7.330 -0.933 1.00 0.70 C ATOM 355 C ASP A 22 -3.764 8.231 -0.722 1.00 0.74 C ATOM 356 O ASP A 22 -4.370 8.687 -1.692 1.00 0.56 O ATOM 357 CB ASP A 22 -1.424 8.029 -1.672 1.00 0.77 C ATOM 358 CG ASP A 22 -0.964 9.273 -0.963 1.00 1.04 C ATOM 359 OD1 ASP A 22 -1.731 10.246 -1.067 1.00 1.81 O ATOM 360 OD2 ASP A 22 0.146 9.258 -0.394 1.00 2.29 O ATOM 0 H ASP A 22 -2.699 6.219 -2.683 1.00 0.51 H new ATOM 0 HA ASP A 22 -2.165 7.033 0.038 1.00 0.70 H new ATOM 0 HB2 ASP A 22 -0.585 7.342 -1.777 1.00 0.77 H new ATOM 0 HB3 ASP A 22 -1.752 8.287 -2.679 1.00 0.77 H new ATOM 365 N SER A 23 -4.134 8.423 0.541 1.00 1.08 N ATOM 366 CA SER A 23 -5.321 9.159 0.941 1.00 1.19 C ATOM 367 C SER A 23 -4.974 10.644 1.026 1.00 1.37 C ATOM 368 O SER A 23 -5.826 11.512 0.853 1.00 1.63 O ATOM 369 CB SER A 23 -5.794 8.595 2.287 1.00 1.62 C ATOM 370 OG SER A 23 -7.127 8.980 2.563 1.00 1.72 O ATOM 0 H SER A 23 -3.601 8.061 1.331 1.00 1.08 H new ATOM 0 HA SER A 23 -6.130 9.051 0.218 1.00 1.19 H new ATOM 0 HB2 SER A 23 -5.722 7.507 2.274 1.00 1.62 H new ATOM 0 HB3 SER A 23 -5.138 8.948 3.083 1.00 1.62 H new ATOM 0 HG SER A 23 -7.404 8.606 3.426 1.00 1.72 H new ATOM 376 N GLU A 24 -3.691 10.919 1.259 1.00 1.37 N ATOM 377 CA GLU A 24 -3.111 12.211 1.514 1.00 1.64 C ATOM 378 C GLU A 24 -3.357 13.071 0.264 1.00 1.51 C ATOM 379 O GLU A 24 -3.762 14.228 0.354 1.00 1.78 O ATOM 380 CB GLU A 24 -1.611 11.946 1.736 1.00 1.79 C ATOM 381 CG GLU A 24 -1.317 11.205 3.059 1.00 2.12 C ATOM 382 CD GLU A 24 -1.179 9.680 2.890 1.00 3.17 C ATOM 383 OE1 GLU A 24 -2.113 9.056 2.326 1.00 3.77 O ATOM 384 OE2 GLU A 24 -0.139 9.147 3.349 1.00 4.24 O ATOM 0 H GLU A 24 -2.988 10.180 1.273 1.00 1.37 H new ATOM 0 HA GLU A 24 -3.530 12.731 2.376 1.00 1.64 H new ATOM 0 HB2 GLU A 24 -1.225 11.358 0.903 1.00 1.79 H new ATOM 0 HB3 GLU A 24 -1.076 12.895 1.731 1.00 1.79 H new ATOM 0 HG2 GLU A 24 -0.397 11.600 3.491 1.00 2.12 H new ATOM 0 HG3 GLU A 24 -2.118 11.413 3.769 1.00 2.12 H new ATOM 391 N THR A 25 -3.137 12.470 -0.907 1.00 1.15 N ATOM 392 CA THR A 25 -3.441 12.997 -2.228 1.00 0.96 C ATOM 393 C THR A 25 -4.792 12.471 -2.725 1.00 0.80 C ATOM 394 O THR A 25 -5.484 13.171 -3.468 1.00 0.84 O ATOM 395 CB THR A 25 -2.326 12.605 -3.214 1.00 0.92 C ATOM 396 OG1 THR A 25 -2.318 11.213 -3.434 1.00 0.90 O ATOM 397 CG2 THR A 25 -0.946 13.048 -2.716 1.00 1.17 C ATOM 0 H THR A 25 -2.714 11.543 -0.955 1.00 1.15 H new ATOM 0 HA THR A 25 -3.500 14.084 -2.164 1.00 0.96 H new ATOM 0 HB THR A 25 -2.537 13.119 -4.152 1.00 0.92 H new ATOM 0 HG1 THR A 25 -1.837 10.769 -2.705 1.00 0.90 H new ATOM 0 HG21 THR A 25 -0.186 12.753 -3.440 1.00 1.17 H new ATOM 0 HG22 THR A 25 -0.933 14.131 -2.597 1.00 1.17 H new ATOM 0 HG23 THR A 25 -0.736 12.575 -1.757 1.00 1.17 H new ATOM 405 N GLY A 26 -5.129 11.213 -2.419 1.00 0.81 N ATOM 406 CA GLY A 26 -6.309 10.515 -2.914 1.00 0.75 C ATOM 407 C GLY A 26 -6.029 9.894 -4.285 1.00 0.60 C ATOM 408 O GLY A 26 -6.764 10.166 -5.234 1.00 0.88 O ATOM 0 H GLY A 26 -4.563 10.636 -1.796 1.00 0.81 H new ATOM 0 HA2 GLY A 26 -6.601 9.737 -2.209 1.00 0.75 H new ATOM 0 HA3 GLY A 26 -7.146 11.210 -2.987 1.00 0.75 H new ATOM 412 N LYS A 27 -4.915 9.173 -4.432 1.00 0.44 N ATOM 413 CA LYS A 27 -4.354 8.605 -5.666 1.00 0.44 C ATOM 414 C LYS A 27 -3.652 7.264 -5.412 1.00 0.35 C ATOM 415 O LYS A 27 -3.047 7.065 -4.362 1.00 0.49 O ATOM 416 CB LYS A 27 -3.406 9.601 -6.380 1.00 0.86 C ATOM 417 CG LYS A 27 -3.841 10.223 -7.726 1.00 1.72 C ATOM 418 CD LYS A 27 -5.192 10.925 -7.936 1.00 2.95 C ATOM 419 CE LYS A 27 -5.257 12.353 -7.377 1.00 3.62 C ATOM 420 NZ LYS A 27 -5.399 12.328 -5.917 1.00 4.17 N ATOM 0 H LYS A 27 -4.332 8.952 -3.625 1.00 0.44 H new ATOM 0 HA LYS A 27 -5.195 8.415 -6.332 1.00 0.44 H new ATOM 0 HB2 LYS A 27 -3.210 10.420 -5.688 1.00 0.86 H new ATOM 0 HB3 LYS A 27 -2.458 9.090 -6.546 1.00 0.86 H new ATOM 0 HG2 LYS A 27 -3.073 10.949 -7.992 1.00 1.72 H new ATOM 0 HG3 LYS A 27 -3.792 9.423 -8.464 1.00 1.72 H new ATOM 0 HD2 LYS A 27 -5.410 10.955 -9.004 1.00 2.95 H new ATOM 0 HD3 LYS A 27 -5.975 10.328 -7.468 1.00 2.95 H new ATOM 0 HE2 LYS A 27 -4.354 12.898 -7.651 1.00 3.62 H new ATOM 0 HE3 LYS A 27 -6.098 12.886 -7.821 1.00 3.62 H new ATOM 0 HZ1 LYS A 27 -5.527 13.298 -5.564 1.00 4.17 H new ATOM 0 HZ2 LYS A 27 -6.227 11.754 -5.658 1.00 4.17 H new ATOM 0 HZ3 LYS A 27 -4.545 11.915 -5.492 1.00 4.17 H new ATOM 434 N CYS A 28 -3.693 6.342 -6.381 1.00 0.33 N ATOM 435 CA CYS A 28 -2.909 5.116 -6.325 1.00 0.38 C ATOM 436 C CYS A 28 -1.433 5.467 -6.502 1.00 0.47 C ATOM 437 O CYS A 28 -1.074 6.095 -7.496 1.00 0.64 O ATOM 438 CB CYS A 28 -3.345 4.132 -7.413 1.00 0.43 C ATOM 439 SG CYS A 28 -5.022 3.472 -7.262 1.00 0.59 S ATOM 0 H CYS A 28 -4.269 6.429 -7.218 1.00 0.33 H new ATOM 0 HA CYS A 28 -3.069 4.637 -5.359 1.00 0.38 H new ATOM 0 HB2 CYS A 28 -3.257 4.628 -8.380 1.00 0.43 H new ATOM 0 HB3 CYS A 28 -2.646 3.295 -7.419 1.00 0.43 H new ATOM 444 N THR A 29 -0.596 5.085 -5.539 1.00 0.45 N ATOM 445 CA THR A 29 0.739 5.639 -5.341 1.00 0.51 C ATOM 446 C THR A 29 1.646 4.534 -4.794 1.00 0.46 C ATOM 447 O THR A 29 1.140 3.667 -4.090 1.00 0.49 O ATOM 448 CB THR A 29 0.574 6.748 -4.295 1.00 0.55 C ATOM 449 OG1 THR A 29 -0.354 7.710 -4.755 1.00 0.62 O ATOM 450 CG2 THR A 29 1.858 7.478 -3.914 1.00 0.60 C ATOM 0 H THR A 29 -0.835 4.364 -4.859 1.00 0.45 H new ATOM 0 HA THR A 29 1.177 6.024 -6.262 1.00 0.51 H new ATOM 0 HB THR A 29 0.228 6.233 -3.399 1.00 0.55 H new ATOM 0 HG1 THR A 29 -1.266 7.390 -4.591 1.00 0.62 H new ATOM 0 HG21 THR A 29 1.635 8.242 -3.169 1.00 0.60 H new ATOM 0 HG22 THR A 29 2.572 6.766 -3.501 1.00 0.60 H new ATOM 0 HG23 THR A 29 2.286 7.948 -4.799 1.00 0.60 H new ATOM 458 N PRO A 30 2.954 4.529 -5.090 1.00 0.39 N ATOM 459 CA PRO A 30 3.891 3.566 -4.526 1.00 0.32 C ATOM 460 C PRO A 30 4.245 3.889 -3.064 1.00 0.38 C ATOM 461 O PRO A 30 4.252 5.052 -2.668 1.00 0.49 O ATOM 462 CB PRO A 30 5.124 3.632 -5.430 1.00 0.34 C ATOM 463 CG PRO A 30 5.094 5.067 -5.958 1.00 0.43 C ATOM 464 CD PRO A 30 3.605 5.371 -6.077 1.00 0.44 C ATOM 0 HA PRO A 30 3.461 2.565 -4.496 1.00 0.32 H new ATOM 0 HB2 PRO A 30 6.040 3.426 -4.877 1.00 0.34 H new ATOM 0 HB3 PRO A 30 5.069 2.904 -6.239 1.00 0.34 H new ATOM 0 HG2 PRO A 30 5.591 5.756 -5.276 1.00 0.43 H new ATOM 0 HG3 PRO A 30 5.599 5.151 -6.920 1.00 0.43 H new ATOM 0 HD2 PRO A 30 3.404 6.425 -5.887 1.00 0.44 H new ATOM 0 HD3 PRO A 30 3.239 5.153 -7.080 1.00 0.44 H new ATOM 472 N PHE A 31 4.582 2.868 -2.267 1.00 0.37 N ATOM 473 CA PHE A 31 5.149 2.989 -0.924 1.00 0.44 C ATOM 474 C PHE A 31 6.045 1.770 -0.684 1.00 0.44 C ATOM 475 O PHE A 31 5.947 0.783 -1.412 1.00 0.41 O ATOM 476 CB PHE A 31 4.041 3.105 0.142 1.00 0.47 C ATOM 477 CG PHE A 31 3.418 1.792 0.581 1.00 0.43 C ATOM 478 CD1 PHE A 31 2.485 1.148 -0.249 1.00 0.43 C ATOM 479 CD2 PHE A 31 3.747 1.225 1.828 1.00 0.47 C ATOM 480 CE1 PHE A 31 1.782 0.028 0.223 1.00 0.45 C ATOM 481 CE2 PHE A 31 3.063 0.086 2.289 1.00 0.50 C ATOM 482 CZ PHE A 31 2.055 -0.491 1.499 1.00 0.49 C ATOM 0 H PHE A 31 4.461 1.897 -2.554 1.00 0.37 H new ATOM 0 HA PHE A 31 5.741 3.901 -0.844 1.00 0.44 H new ATOM 0 HB2 PHE A 31 4.455 3.602 1.019 1.00 0.47 H new ATOM 0 HB3 PHE A 31 3.253 3.749 -0.247 1.00 0.47 H new ATOM 0 HD1 PHE A 31 2.309 1.514 -1.250 1.00 0.43 H new ATOM 0 HD2 PHE A 31 4.526 1.666 2.431 1.00 0.47 H new ATOM 0 HE1 PHE A 31 1.029 -0.436 -0.397 1.00 0.45 H new ATOM 0 HE2 PHE A 31 3.312 -0.344 3.248 1.00 0.50 H new ATOM 0 HZ PHE A 31 1.491 -1.333 1.872 1.00 0.49 H new ATOM 492 N ILE A 32 6.925 1.830 0.319 1.00 0.51 N ATOM 493 CA ILE A 32 7.758 0.695 0.700 1.00 0.53 C ATOM 494 C ILE A 32 7.039 -0.064 1.815 1.00 0.50 C ATOM 495 O ILE A 32 6.765 0.488 2.879 1.00 0.54 O ATOM 496 CB ILE A 32 9.177 1.157 1.084 1.00 0.63 C ATOM 497 CG1 ILE A 32 10.078 1.310 -0.156 1.00 0.65 C ATOM 498 CG2 ILE A 32 9.877 0.145 2.007 1.00 0.85 C ATOM 499 CD1 ILE A 32 9.487 2.132 -1.305 1.00 0.82 C ATOM 0 H ILE A 32 7.077 2.665 0.885 1.00 0.51 H new ATOM 0 HA ILE A 32 7.899 0.015 -0.140 1.00 0.53 H new ATOM 0 HB ILE A 32 9.044 2.113 1.590 1.00 0.63 H new ATOM 0 HG12 ILE A 32 11.016 1.772 0.153 1.00 0.65 H new ATOM 0 HG13 ILE A 32 10.321 0.316 -0.531 1.00 0.65 H new ATOM 0 HG21 ILE A 32 10.875 0.508 2.254 1.00 0.85 H new ATOM 0 HG22 ILE A 32 9.297 0.025 2.922 1.00 0.85 H new ATOM 0 HG23 ILE A 32 9.956 -0.816 1.499 1.00 0.85 H new ATOM 0 HD11 ILE A 32 10.203 2.177 -2.126 1.00 0.82 H new ATOM 0 HD12 ILE A 32 8.566 1.663 -1.651 1.00 0.82 H new ATOM 0 HD13 ILE A 32 9.271 3.142 -0.956 1.00 0.82 H new ATOM 511 N TYR A 33 6.746 -1.333 1.551 1.00 0.47 N ATOM 512 CA TYR A 33 6.221 -2.309 2.484 1.00 0.50 C ATOM 513 C TYR A 33 7.409 -3.107 3.030 1.00 0.79 C ATOM 514 O TYR A 33 8.380 -3.368 2.317 1.00 2.22 O ATOM 515 CB TYR A 33 5.207 -3.163 1.709 1.00 0.49 C ATOM 516 CG TYR A 33 4.878 -4.541 2.247 1.00 0.61 C ATOM 517 CD1 TYR A 33 4.381 -4.705 3.552 1.00 0.90 C ATOM 518 CD2 TYR A 33 4.943 -5.651 1.382 1.00 0.84 C ATOM 519 CE1 TYR A 33 3.995 -5.980 3.999 1.00 1.23 C ATOM 520 CE2 TYR A 33 4.458 -6.899 1.798 1.00 1.13 C ATOM 521 CZ TYR A 33 3.990 -7.068 3.109 1.00 1.27 C ATOM 522 OH TYR A 33 3.598 -8.307 3.512 1.00 1.69 O ATOM 0 H TYR A 33 6.879 -1.727 0.619 1.00 0.47 H new ATOM 0 HA TYR A 33 5.705 -1.873 3.340 1.00 0.50 H new ATOM 0 HB2 TYR A 33 4.276 -2.599 1.644 1.00 0.49 H new ATOM 0 HB3 TYR A 33 5.579 -3.282 0.692 1.00 0.49 H new ATOM 0 HD1 TYR A 33 4.296 -3.853 4.210 1.00 0.90 H new ATOM 0 HD2 TYR A 33 5.368 -5.540 0.395 1.00 0.84 H new ATOM 0 HE1 TYR A 33 3.702 -6.124 5.028 1.00 1.23 H new ATOM 0 HE2 TYR A 33 4.445 -7.730 1.109 1.00 1.13 H new ATOM 0 HH TYR A 33 3.624 -8.356 4.490 1.00 1.69 H new ATOM 532 N GLY A 34 7.349 -3.483 4.309 1.00 0.77 N ATOM 533 CA GLY A 34 8.445 -4.152 4.994 1.00 0.68 C ATOM 534 C GLY A 34 8.443 -5.668 4.790 1.00 0.69 C ATOM 535 O GLY A 34 9.284 -6.356 5.361 1.00 1.08 O ATOM 0 H GLY A 34 6.531 -3.329 4.898 1.00 0.77 H new ATOM 0 HA2 GLY A 34 9.391 -3.745 4.638 1.00 0.68 H new ATOM 0 HA3 GLY A 34 8.386 -3.935 6.060 1.00 0.68 H new ATOM 539 N GLY A 35 7.491 -6.214 4.025 1.00 0.76 N ATOM 540 CA GLY A 35 7.321 -7.660 3.899 1.00 0.88 C ATOM 541 C GLY A 35 6.676 -8.276 5.145 1.00 1.01 C ATOM 542 O GLY A 35 6.584 -9.495 5.255 1.00 1.72 O ATOM 0 H GLY A 35 6.823 -5.668 3.481 1.00 0.76 H new ATOM 0 HA2 GLY A 35 6.704 -7.877 3.027 1.00 0.88 H new ATOM 0 HA3 GLY A 35 8.292 -8.125 3.726 1.00 0.88 H new ATOM 546 N CYS A 36 6.248 -7.437 6.094 1.00 0.91 N ATOM 547 CA CYS A 36 5.719 -7.858 7.383 1.00 1.08 C ATOM 548 C CYS A 36 4.217 -8.135 7.306 1.00 1.58 C ATOM 549 O CYS A 36 3.674 -8.359 6.228 1.00 3.01 O ATOM 550 CB CYS A 36 6.036 -6.765 8.416 1.00 2.12 C ATOM 551 SG CYS A 36 6.793 -7.401 9.919 1.00 1.97 S ATOM 0 H CYS A 36 6.263 -6.424 5.978 1.00 0.91 H new ATOM 0 HA CYS A 36 6.190 -8.794 7.684 1.00 1.08 H new ATOM 0 HB2 CYS A 36 6.703 -6.031 7.964 1.00 2.12 H new ATOM 0 HB3 CYS A 36 5.115 -6.242 8.675 1.00 2.12 H new ATOM 556 N GLY A 37 3.530 -8.043 8.450 1.00 1.36 N ATOM 557 CA GLY A 37 2.078 -8.062 8.567 1.00 2.26 C ATOM 558 C GLY A 37 1.348 -7.299 7.454 1.00 2.22 C ATOM 559 O GLY A 37 0.322 -7.760 6.962 1.00 3.79 O ATOM 0 H GLY A 37 3.995 -7.950 9.353 1.00 1.36 H new ATOM 0 HA2 GLY A 37 1.738 -9.098 8.566 1.00 2.26 H new ATOM 0 HA3 GLY A 37 1.797 -7.635 9.530 1.00 2.26 H new ATOM 563 N GLY A 38 1.852 -6.119 7.073 1.00 1.06 N ATOM 564 CA GLY A 38 1.201 -5.285 6.071 1.00 1.31 C ATOM 565 C GLY A 38 -0.174 -4.852 6.576 1.00 1.12 C ATOM 566 O GLY A 38 -0.312 -4.560 7.768 1.00 1.47 O ATOM 0 H GLY A 38 2.714 -5.724 7.449 1.00 1.06 H new ATOM 0 HA2 GLY A 38 1.814 -4.409 5.859 1.00 1.31 H new ATOM 0 HA3 GLY A 38 1.099 -5.836 5.136 1.00 1.31 H new ATOM 570 N ASN A 39 -1.172 -4.819 5.687 1.00 0.96 N ATOM 571 CA ASN A 39 -2.579 -4.543 5.962 1.00 0.76 C ATOM 572 C ASN A 39 -3.356 -4.612 4.648 1.00 0.60 C ATOM 573 O ASN A 39 -2.860 -5.209 3.696 1.00 0.79 O ATOM 574 CB ASN A 39 -2.788 -3.203 6.669 1.00 0.84 C ATOM 575 CG ASN A 39 -2.413 -1.967 5.833 1.00 0.77 C ATOM 576 OD1 ASN A 39 -1.921 -2.080 4.717 1.00 1.06 O ATOM 577 ND2 ASN A 39 -2.572 -0.776 6.405 1.00 0.81 N ATOM 0 H ASN A 39 -1.005 -4.996 4.696 1.00 0.96 H new ATOM 0 HA ASN A 39 -2.954 -5.299 6.652 1.00 0.76 H new ATOM 0 HB2 ASN A 39 -3.835 -3.122 6.962 1.00 0.84 H new ATOM 0 HB3 ASN A 39 -2.199 -3.196 7.586 1.00 0.84 H new ATOM 0 HD21 ASN A 39 -2.282 0.069 5.913 1.00 0.81 H new ATOM 0 HD22 ASN A 39 -2.984 -0.708 7.335 1.00 0.81 H new ATOM 584 N GLY A 40 -4.554 -4.022 4.579 1.00 0.60 N ATOM 585 CA GLY A 40 -5.374 -4.064 3.384 1.00 0.78 C ATOM 586 C GLY A 40 -4.860 -3.095 2.319 1.00 0.67 C ATOM 587 O GLY A 40 -4.784 -3.437 1.140 1.00 0.70 O ATOM 0 H GLY A 40 -4.973 -3.506 5.352 1.00 0.60 H new ATOM 0 HA2 GLY A 40 -5.382 -5.077 2.982 1.00 0.78 H new ATOM 0 HA3 GLY A 40 -6.404 -3.814 3.639 1.00 0.78 H new ATOM 591 N ASN A 41 -4.508 -1.875 2.730 1.00 0.65 N ATOM 592 CA ASN A 41 -3.960 -0.827 1.869 1.00 0.73 C ATOM 593 C ASN A 41 -2.502 -1.171 1.513 1.00 0.72 C ATOM 594 O ASN A 41 -1.564 -0.490 1.912 1.00 0.79 O ATOM 595 CB ASN A 41 -4.148 0.509 2.611 1.00 0.81 C ATOM 596 CG ASN A 41 -3.574 1.748 1.937 1.00 1.37 C ATOM 597 OD1 ASN A 41 -2.458 2.143 2.244 1.00 3.05 O ATOM 598 ND2 ASN A 41 -4.348 2.440 1.096 1.00 0.55 N ATOM 0 H ASN A 41 -4.600 -1.581 3.702 1.00 0.65 H new ATOM 0 HA ASN A 41 -4.474 -0.745 0.911 1.00 0.73 H new ATOM 0 HB2 ASN A 41 -5.216 0.667 2.763 1.00 0.81 H new ATOM 0 HB3 ASN A 41 -3.695 0.417 3.598 1.00 0.81 H new ATOM 0 HD21 ASN A 41 -4.011 3.316 0.697 1.00 0.55 H new ATOM 0 HD22 ASN A 41 -5.276 2.092 0.853 1.00 0.55 H new ATOM 605 N ASN A 42 -2.308 -2.270 0.774 1.00 0.68 N ATOM 606 CA ASN A 42 -1.002 -2.887 0.551 1.00 0.64 C ATOM 607 C ASN A 42 -1.061 -3.761 -0.704 1.00 0.65 C ATOM 608 O ASN A 42 -1.093 -4.989 -0.617 1.00 0.87 O ATOM 609 CB ASN A 42 -0.610 -3.691 1.804 1.00 0.73 C ATOM 610 CG ASN A 42 0.832 -4.193 1.797 1.00 0.91 C ATOM 611 OD1 ASN A 42 1.158 -5.144 0.930 1.00 2.07 O flip ATOM 612 ND2 ASN A 42 1.654 -3.749 2.591 1.00 1.03 N flip ATOM 0 H ASN A 42 -3.070 -2.762 0.307 1.00 0.68 H new ATOM 0 HA ASN A 42 -0.237 -2.129 0.386 1.00 0.64 H new ATOM 0 HB2 ASN A 42 -0.762 -3.067 2.685 1.00 0.73 H new ATOM 0 HB3 ASN A 42 -1.280 -4.545 1.899 1.00 0.73 H new ATOM 0 HD21 ASN A 42 1.384 -3.018 3.249 1.00 1.03 H new ATOM 0 HD22 ASN A 42 2.608 -4.110 2.593 1.00 1.03 H new ATOM 619 N PHE A 43 -1.079 -3.132 -1.879 1.00 0.58 N ATOM 620 CA PHE A 43 -1.337 -3.791 -3.154 1.00 0.59 C ATOM 621 C PHE A 43 -0.038 -3.984 -3.923 1.00 0.61 C ATOM 622 O PHE A 43 0.891 -3.208 -3.754 1.00 0.62 O ATOM 623 CB PHE A 43 -2.297 -2.924 -3.971 1.00 0.49 C ATOM 624 CG PHE A 43 -3.638 -2.700 -3.300 1.00 0.51 C ATOM 625 CD1 PHE A 43 -4.463 -3.802 -3.015 1.00 0.70 C ATOM 626 CD2 PHE A 43 -3.960 -1.433 -2.780 1.00 0.44 C ATOM 627 CE1 PHE A 43 -5.599 -3.638 -2.208 1.00 0.77 C ATOM 628 CE2 PHE A 43 -5.130 -1.258 -2.021 1.00 0.54 C ATOM 629 CZ PHE A 43 -5.949 -2.363 -1.734 1.00 0.69 C ATOM 0 H PHE A 43 -0.911 -2.130 -1.970 1.00 0.58 H new ATOM 0 HA PHE A 43 -1.780 -4.770 -2.973 1.00 0.59 H new ATOM 0 HB2 PHE A 43 -1.829 -1.958 -4.159 1.00 0.49 H new ATOM 0 HB3 PHE A 43 -2.460 -3.393 -4.941 1.00 0.49 H new ATOM 0 HD1 PHE A 43 -4.222 -4.775 -3.417 1.00 0.70 H new ATOM 0 HD2 PHE A 43 -3.307 -0.593 -2.964 1.00 0.44 H new ATOM 0 HE1 PHE A 43 -6.205 -4.494 -1.951 1.00 0.77 H new ATOM 0 HE2 PHE A 43 -5.399 -0.277 -1.659 1.00 0.54 H new ATOM 0 HZ PHE A 43 -6.847 -2.232 -1.149 1.00 0.69 H new ATOM 639 N GLU A 44 0.034 -4.986 -4.797 1.00 0.65 N ATOM 640 CA GLU A 44 1.171 -5.154 -5.692 1.00 0.59 C ATOM 641 C GLU A 44 1.270 -3.936 -6.622 1.00 0.64 C ATOM 642 O GLU A 44 2.344 -3.358 -6.773 1.00 0.78 O ATOM 643 CB GLU A 44 1.026 -6.489 -6.441 1.00 0.63 C ATOM 644 CG GLU A 44 2.220 -6.852 -7.342 1.00 0.76 C ATOM 645 CD GLU A 44 3.427 -7.326 -6.551 1.00 1.32 C ATOM 646 OE1 GLU A 44 3.330 -8.400 -5.921 1.00 2.12 O ATOM 647 OE2 GLU A 44 4.427 -6.581 -6.493 1.00 2.66 O ATOM 0 H GLU A 44 -0.689 -5.698 -4.903 1.00 0.65 H new ATOM 0 HA GLU A 44 2.109 -5.201 -5.138 1.00 0.59 H new ATOM 0 HB2 GLU A 44 0.883 -7.286 -5.711 1.00 0.63 H new ATOM 0 HB3 GLU A 44 0.125 -6.451 -7.053 1.00 0.63 H new ATOM 0 HG2 GLU A 44 1.919 -7.633 -8.041 1.00 0.76 H new ATOM 0 HG3 GLU A 44 2.499 -5.982 -7.937 1.00 0.76 H new ATOM 654 N THR A 45 0.151 -3.542 -7.243 1.00 0.61 N ATOM 655 CA THR A 45 0.150 -2.628 -8.381 1.00 0.60 C ATOM 656 C THR A 45 -0.847 -1.474 -8.229 1.00 0.50 C ATOM 657 O THR A 45 -1.833 -1.569 -7.492 1.00 0.49 O ATOM 658 CB THR A 45 -0.209 -3.436 -9.635 1.00 0.75 C ATOM 659 OG1 THR A 45 -1.475 -4.042 -9.447 1.00 0.84 O ATOM 660 CG2 THR A 45 0.819 -4.529 -9.935 1.00 0.82 C ATOM 0 H THR A 45 -0.780 -3.852 -6.965 1.00 0.61 H new ATOM 0 HA THR A 45 1.141 -2.180 -8.450 1.00 0.60 H new ATOM 0 HB THR A 45 -0.222 -2.747 -10.479 1.00 0.75 H new ATOM 0 HG1 THR A 45 -1.575 -4.791 -10.071 1.00 0.84 H new ATOM 0 HG21 THR A 45 0.521 -5.073 -10.831 1.00 0.82 H new ATOM 0 HG22 THR A 45 1.797 -4.075 -10.095 1.00 0.82 H new ATOM 0 HG23 THR A 45 0.873 -5.219 -9.093 1.00 0.82 H new ATOM 668 N LEU A 46 -0.630 -0.410 -9.016 1.00 0.48 N ATOM 669 CA LEU A 46 -1.667 0.566 -9.328 1.00 0.47 C ATOM 670 C LEU A 46 -2.897 -0.173 -9.831 1.00 0.54 C ATOM 671 O LEU A 46 -3.980 0.089 -9.330 1.00 0.53 O ATOM 672 CB LEU A 46 -1.164 1.635 -10.326 1.00 0.57 C ATOM 673 CG LEU A 46 -2.195 2.163 -11.349 1.00 0.68 C ATOM 674 CD1 LEU A 46 -3.238 3.071 -10.696 1.00 0.64 C ATOM 675 CD2 LEU A 46 -1.501 2.984 -12.438 1.00 0.85 C ATOM 0 H LEU A 46 0.271 -0.208 -9.450 1.00 0.48 H new ATOM 0 HA LEU A 46 -1.936 1.115 -8.426 1.00 0.47 H new ATOM 0 HB2 LEU A 46 -0.785 2.483 -9.755 1.00 0.57 H new ATOM 0 HB3 LEU A 46 -0.320 1.218 -10.876 1.00 0.57 H new ATOM 0 HG LEU A 46 -2.684 1.284 -11.769 1.00 0.68 H new ATOM 0 HD11 LEU A 46 -3.942 3.419 -11.452 1.00 0.64 H new ATOM 0 HD12 LEU A 46 -3.776 2.514 -9.928 1.00 0.64 H new ATOM 0 HD13 LEU A 46 -2.741 3.928 -10.242 1.00 0.64 H new ATOM 0 HD21 LEU A 46 -2.243 3.347 -13.149 1.00 0.85 H new ATOM 0 HD22 LEU A 46 -0.989 3.832 -11.983 1.00 0.85 H new ATOM 0 HD23 LEU A 46 -0.776 2.359 -12.959 1.00 0.85 H new ATOM 687 N HIS A 47 -2.740 -1.091 -10.793 1.00 0.66 N ATOM 688 CA HIS A 47 -3.842 -1.900 -11.312 1.00 0.75 C ATOM 689 C HIS A 47 -4.735 -2.388 -10.167 1.00 0.70 C ATOM 690 O HIS A 47 -5.947 -2.189 -10.204 1.00 0.68 O ATOM 691 CB HIS A 47 -3.304 -3.063 -12.168 1.00 0.95 C ATOM 692 CG HIS A 47 -4.246 -4.240 -12.307 1.00 1.04 C ATOM 693 ND1 HIS A 47 -5.601 -4.182 -12.508 1.00 2.13 N flip ATOM 694 CD2 HIS A 47 -3.918 -5.567 -12.127 1.00 1.56 C flip ATOM 695 CE1 HIS A 47 -6.106 -5.480 -12.438 1.00 1.79 C flip ATOM 696 NE2 HIS A 47 -5.055 -6.281 -12.211 1.00 1.28 N flip ATOM 0 H HIS A 47 -1.842 -1.292 -11.232 1.00 0.66 H new ATOM 0 HA HIS A 47 -4.460 -1.281 -11.963 1.00 0.75 H new ATOM 0 HB2 HIS A 47 -3.069 -2.685 -13.163 1.00 0.95 H new ATOM 0 HB3 HIS A 47 -2.369 -3.414 -11.732 1.00 0.95 H new ATOM 0 HD2 HIS A 47 -2.928 -5.962 -11.951 1.00 1.56 H new ATOM 0 HE1 HIS A 47 -7.138 -5.780 -12.545 1.00 1.79 H new ATOM 0 HE2 HIS A 47 -5.110 -7.295 -12.115 1.00 1.28 H new ATOM 704 N GLN A 48 -4.143 -3.005 -9.144 1.00 0.73 N ATOM 705 CA GLN A 48 -4.919 -3.492 -8.017 1.00 0.79 C ATOM 706 C GLN A 48 -5.637 -2.344 -7.308 1.00 0.70 C ATOM 707 O GLN A 48 -6.855 -2.380 -7.202 1.00 0.71 O ATOM 708 CB GLN A 48 -4.027 -4.294 -7.075 1.00 0.98 C ATOM 709 CG GLN A 48 -3.822 -5.703 -7.636 1.00 0.86 C ATOM 710 CD GLN A 48 -2.844 -6.513 -6.791 1.00 1.18 C ATOM 711 OE1 GLN A 48 -2.334 -6.035 -5.781 1.00 1.95 O ATOM 712 NE2 GLN A 48 -2.559 -7.745 -7.197 1.00 1.64 N ATOM 0 H GLN A 48 -3.140 -3.175 -9.077 1.00 0.73 H new ATOM 0 HA GLN A 48 -5.696 -4.163 -8.383 1.00 0.79 H new ATOM 0 HB2 GLN A 48 -3.065 -3.795 -6.957 1.00 0.98 H new ATOM 0 HB3 GLN A 48 -4.482 -4.348 -6.086 1.00 0.98 H new ATOM 0 HG2 GLN A 48 -4.781 -6.220 -7.678 1.00 0.86 H new ATOM 0 HG3 GLN A 48 -3.450 -5.636 -8.658 1.00 0.86 H new ATOM 0 HE21 GLN A 48 -2.996 -8.118 -8.039 1.00 1.64 H new ATOM 0 HE22 GLN A 48 -1.903 -8.318 -6.666 1.00 1.64 H new ATOM 721 N CYS A 49 -4.919 -1.319 -6.845 1.00 0.70 N ATOM 722 CA CYS A 49 -5.540 -0.181 -6.155 1.00 0.77 C ATOM 723 C CYS A 49 -6.689 0.446 -6.973 1.00 0.71 C ATOM 724 O CYS A 49 -7.750 0.798 -6.446 1.00 0.91 O ATOM 725 CB CYS A 49 -4.448 0.841 -5.818 1.00 0.76 C ATOM 726 SG CYS A 49 -5.032 2.503 -5.421 1.00 0.83 S ATOM 0 H CYS A 49 -3.905 -1.251 -6.934 1.00 0.70 H new ATOM 0 HA CYS A 49 -6.002 -0.533 -5.233 1.00 0.77 H new ATOM 0 HB2 CYS A 49 -3.872 0.466 -4.972 1.00 0.76 H new ATOM 0 HB3 CYS A 49 -3.764 0.908 -6.664 1.00 0.76 H new ATOM 731 N ARG A 50 -6.461 0.561 -8.281 1.00 0.55 N ATOM 732 CA ARG A 50 -7.364 1.101 -9.280 1.00 0.60 C ATOM 733 C ARG A 50 -8.631 0.246 -9.326 1.00 0.65 C ATOM 734 O ARG A 50 -9.722 0.733 -9.048 1.00 0.87 O ATOM 735 CB ARG A 50 -6.606 1.156 -10.628 1.00 0.64 C ATOM 736 CG ARG A 50 -7.239 1.964 -11.769 1.00 0.95 C ATOM 737 CD ARG A 50 -7.354 3.451 -11.411 1.00 1.27 C ATOM 738 NE ARG A 50 -6.753 4.365 -12.390 1.00 1.14 N ATOM 739 CZ ARG A 50 -7.343 4.818 -13.512 1.00 2.06 C ATOM 740 NH1 ARG A 50 -8.662 4.702 -13.704 1.00 2.78 N ATOM 741 NH2 ARG A 50 -6.591 5.404 -14.452 1.00 2.88 N ATOM 0 H ARG A 50 -5.578 0.257 -8.692 1.00 0.55 H new ATOM 0 HA ARG A 50 -7.685 2.115 -9.039 1.00 0.60 H new ATOM 0 HB2 ARG A 50 -5.613 1.564 -10.438 1.00 0.64 H new ATOM 0 HB3 ARG A 50 -6.468 0.133 -10.978 1.00 0.64 H new ATOM 0 HG2 ARG A 50 -6.639 1.852 -12.672 1.00 0.95 H new ATOM 0 HG3 ARG A 50 -8.229 1.565 -11.993 1.00 0.95 H new ATOM 0 HD2 ARG A 50 -8.408 3.703 -11.298 1.00 1.27 H new ATOM 0 HD3 ARG A 50 -6.881 3.615 -10.443 1.00 1.27 H new ATOM 0 HE ARG A 50 -5.803 4.686 -12.203 1.00 1.14 H new ATOM 0 HH11 ARG A 50 -9.244 4.262 -12.991 1.00 2.78 H new ATOM 0 HH12 ARG A 50 -9.085 5.053 -14.563 1.00 2.78 H new ATOM 0 HH21 ARG A 50 -5.585 5.502 -14.313 1.00 2.88 H new ATOM 0 HH22 ARG A 50 -7.024 5.752 -15.308 1.00 2.88 H new ATOM 755 N ALA A 51 -8.479 -1.041 -9.648 1.00 0.57 N ATOM 756 CA ALA A 51 -9.584 -1.983 -9.762 1.00 0.67 C ATOM 757 C ALA A 51 -10.351 -2.105 -8.442 1.00 0.71 C ATOM 758 O ALA A 51 -11.578 -2.137 -8.427 1.00 0.81 O ATOM 759 CB ALA A 51 -9.036 -3.345 -10.205 1.00 0.77 C ATOM 0 H ALA A 51 -7.569 -1.460 -9.839 1.00 0.57 H new ATOM 0 HA ALA A 51 -10.289 -1.615 -10.508 1.00 0.67 H new ATOM 0 HB1 ALA A 51 -9.857 -4.056 -10.293 1.00 0.77 H new ATOM 0 HB2 ALA A 51 -8.541 -3.241 -11.170 1.00 0.77 H new ATOM 0 HB3 ALA A 51 -8.320 -3.707 -9.467 1.00 0.77 H new ATOM 765 N ILE A 52 -9.617 -2.206 -7.334 1.00 0.67 N ATOM 766 CA ILE A 52 -10.163 -2.463 -6.011 1.00 0.68 C ATOM 767 C ILE A 52 -10.976 -1.269 -5.513 1.00 0.73 C ATOM 768 O ILE A 52 -11.998 -1.462 -4.855 1.00 0.78 O ATOM 769 CB ILE A 52 -9.047 -2.877 -5.048 1.00 0.68 C ATOM 770 CG1 ILE A 52 -8.655 -4.296 -5.498 1.00 0.81 C ATOM 771 CG2 ILE A 52 -9.505 -2.885 -3.580 1.00 0.75 C ATOM 772 CD1 ILE A 52 -7.425 -4.798 -4.783 1.00 1.57 C ATOM 0 H ILE A 52 -8.602 -2.108 -7.337 1.00 0.67 H new ATOM 0 HA ILE A 52 -10.859 -3.300 -6.066 1.00 0.68 H new ATOM 0 HB ILE A 52 -8.217 -2.171 -5.084 1.00 0.68 H new ATOM 0 HG12 ILE A 52 -9.485 -4.977 -5.312 1.00 0.81 H new ATOM 0 HG13 ILE A 52 -8.475 -4.298 -6.573 1.00 0.81 H new ATOM 0 HG21 ILE A 52 -8.674 -3.186 -2.941 1.00 0.75 H new ATOM 0 HG22 ILE A 52 -9.837 -1.886 -3.297 1.00 0.75 H new ATOM 0 HG23 ILE A 52 -10.329 -3.589 -3.460 1.00 0.75 H new ATOM 0 HD11 ILE A 52 -7.186 -5.802 -5.132 1.00 1.57 H new ATOM 0 HD12 ILE A 52 -6.587 -4.133 -4.990 1.00 1.57 H new ATOM 0 HD13 ILE A 52 -7.613 -4.822 -3.710 1.00 1.57 H new ATOM 784 N CYS A 53 -10.494 -0.044 -5.751 1.00 0.87 N ATOM 785 CA CYS A 53 -11.032 1.133 -5.080 1.00 0.92 C ATOM 786 C CYS A 53 -11.045 2.362 -5.978 1.00 1.15 C ATOM 787 O CYS A 53 -12.108 2.854 -6.356 1.00 1.70 O ATOM 788 CB CYS A 53 -10.189 1.403 -3.838 1.00 0.97 C ATOM 789 SG CYS A 53 -10.597 2.933 -2.974 1.00 1.36 S ATOM 0 H CYS A 53 -9.734 0.153 -6.403 1.00 0.87 H new ATOM 0 HA CYS A 53 -12.069 0.932 -4.812 1.00 0.92 H new ATOM 0 HB2 CYS A 53 -10.306 0.568 -3.147 1.00 0.97 H new ATOM 0 HB3 CYS A 53 -9.138 1.433 -4.127 1.00 0.97 H new