USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 609 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 11 GLN :FLIP amide:sc= -2.12 F(o=-2.9!,f=-2.1) USER MOD Set 1.2: A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HE2:sc= -0.933 K(o=-0.93,f=-2.3!) USER MOD Single : A 12 SER OG : rot -16:sc= 0.802 USER MOD Single : A 17 SER OG : rot 89:sc= 1.17 USER MOD Single : A 22 HIS : +bothHN:sc= 1.22 K(o=1.2,f=-8.5!) USER MOD Single : A 27 SER OG : rot -146:sc= -1.25! USER MOD Single : A 29 GLN :FLIP amide:sc= -0.0298 F(o=-1.1,f=-0.03) USER MOD Single : A 33 MET CE :methyl -117:sc= -0.167 (180deg=-4.18!) USER MOD Single : A 35 MET CE :methyl 149:sc= -0.313 (180deg=-1.22) USER MOD Single : A 46 GLN :FLIP amide:sc= -0.398 F(o=-0.96,f=-0.4) USER MOD Single : A 49 LYS NZ :NH3+ 163:sc= 1.19 (180deg=0.294) USER MOD Single : A 57 SER OG : rot 140:sc= -1.22 USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 65 MET CE :methyl -155:sc= -0.177 (180deg=-0.893) USER MOD Single : A 67 THR OG1 : rot 118:sc= 1.22 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= -3.26 K(o=-3.3,f=-4.8!) USER MOD Single : A 76 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0266 USER MOD Single : A 81 LYS NZ :NH3+ -169:sc= 0.151 (180deg=0.0695) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.096 -6.600 -7.301 1.00 1.67 N ATOM 2 CA GLY A 1 13.153 -6.013 -6.316 1.00 1.24 C ATOM 3 C GLY A 1 11.717 -6.388 -6.619 1.00 0.92 C ATOM 4 O GLY A 1 11.041 -5.701 -7.388 1.00 1.00 O ATOM 0 H1 GLY A 1 15.068 -6.321 -7.060 1.00 1.67 H new ATOM 0 H2 GLY A 1 14.018 -7.637 -7.281 1.00 1.67 H new ATOM 0 H3 GLY A 1 13.863 -6.254 -8.254 1.00 1.67 H new ATOM 0 HA2 GLY A 1 13.414 -6.355 -5.314 1.00 1.24 H new ATOM 0 HA3 GLY A 1 13.254 -4.928 -6.319 1.00 1.24 H new ATOM 10 N PRO A 2 11.222 -7.479 -6.022 1.00 0.70 N ATOM 11 CA PRO A 2 9.893 -8.028 -6.316 1.00 0.54 C ATOM 12 C PRO A 2 8.765 -7.070 -5.968 1.00 0.42 C ATOM 13 O PRO A 2 8.652 -6.597 -4.833 1.00 0.41 O ATOM 14 CB PRO A 2 9.819 -9.284 -5.440 1.00 0.73 C ATOM 15 CG PRO A 2 11.238 -9.605 -5.135 1.00 0.95 C ATOM 16 CD PRO A 2 11.920 -8.275 -5.008 1.00 0.85 C ATOM 0 HA PRO A 2 9.770 -8.225 -7.381 1.00 0.54 H new ATOM 0 HB2 PRO A 2 9.248 -9.101 -4.530 1.00 0.73 H new ATOM 0 HB3 PRO A 2 9.329 -10.105 -5.963 1.00 0.73 H new ATOM 0 HG2 PRO A 2 11.323 -10.181 -4.214 1.00 0.95 H new ATOM 0 HG3 PRO A 2 11.686 -10.204 -5.928 1.00 0.95 H new ATOM 0 HD2 PRO A 2 11.809 -7.853 -4.009 1.00 0.85 H new ATOM 0 HD3 PRO A 2 12.989 -8.344 -5.208 1.00 0.85 H new ATOM 24 N GLU A 3 7.938 -6.798 -6.958 1.00 0.42 N ATOM 25 CA GLU A 3 6.793 -5.918 -6.796 1.00 0.34 C ATOM 26 C GLU A 3 5.545 -6.749 -6.511 1.00 0.32 C ATOM 27 O GLU A 3 5.175 -7.627 -7.296 1.00 0.45 O ATOM 28 CB GLU A 3 6.604 -5.068 -8.059 1.00 0.40 C ATOM 29 CG GLU A 3 5.482 -4.048 -7.955 1.00 0.46 C ATOM 30 CD GLU A 3 5.223 -3.328 -9.262 1.00 0.75 C ATOM 31 OE1 GLU A 3 6.117 -2.588 -9.731 1.00 1.13 O ATOM 32 OE2 GLU A 3 4.119 -3.484 -9.828 1.00 1.02 O ATOM 0 H GLU A 3 8.039 -7.180 -7.898 1.00 0.42 H new ATOM 0 HA GLU A 3 6.965 -5.247 -5.954 1.00 0.34 H new ATOM 0 HB2 GLU A 3 7.536 -4.547 -8.277 1.00 0.40 H new ATOM 0 HB3 GLU A 3 6.404 -5.729 -8.903 1.00 0.40 H new ATOM 0 HG2 GLU A 3 4.569 -4.550 -7.634 1.00 0.46 H new ATOM 0 HG3 GLU A 3 5.731 -3.317 -7.186 1.00 0.46 H new ATOM 39 N HIS A 4 4.911 -6.482 -5.379 1.00 0.26 N ATOM 40 CA HIS A 4 3.748 -7.247 -4.954 1.00 0.28 C ATOM 41 C HIS A 4 2.565 -6.320 -4.743 1.00 0.27 C ATOM 42 O HIS A 4 2.666 -5.344 -4.001 1.00 0.36 O ATOM 43 CB HIS A 4 4.020 -7.998 -3.645 1.00 0.33 C ATOM 44 CG HIS A 4 5.299 -8.776 -3.608 1.00 0.40 C ATOM 45 ND1 HIS A 4 5.463 -9.999 -4.216 1.00 0.49 N ATOM 46 CD2 HIS A 4 6.468 -8.513 -2.980 1.00 0.46 C ATOM 47 CE1 HIS A 4 6.669 -10.461 -3.955 1.00 0.55 C ATOM 48 NE2 HIS A 4 7.306 -9.580 -3.203 1.00 0.54 N ATOM 0 H HIS A 4 5.184 -5.739 -4.736 1.00 0.26 H new ATOM 0 HA HIS A 4 3.528 -7.971 -5.738 1.00 0.28 H new ATOM 0 HB2 HIS A 4 4.028 -7.278 -2.827 1.00 0.33 H new ATOM 0 HB3 HIS A 4 3.192 -8.682 -3.459 1.00 0.33 H new ATOM 0 HD1 HIS A 4 4.760 -10.475 -4.781 1.00 0.49 H new ATOM 0 HD2 HIS A 4 6.701 -7.627 -2.408 1.00 0.46 H new ATOM 0 HE1 HIS A 4 7.070 -11.403 -4.298 1.00 0.55 H new ATOM 57 N ARG A 5 1.450 -6.610 -5.393 1.00 0.30 N ATOM 58 CA ARG A 5 0.247 -5.816 -5.201 1.00 0.33 C ATOM 59 C ARG A 5 -0.405 -6.143 -3.873 1.00 0.23 C ATOM 60 O ARG A 5 -0.440 -7.304 -3.454 1.00 0.32 O ATOM 61 CB ARG A 5 -0.757 -6.016 -6.333 1.00 0.49 C ATOM 62 CG ARG A 5 -0.406 -5.230 -7.581 1.00 0.85 C ATOM 63 CD ARG A 5 -1.526 -5.248 -8.602 1.00 0.80 C ATOM 64 NE ARG A 5 -1.248 -4.343 -9.717 1.00 1.37 N ATOM 65 CZ ARG A 5 -2.179 -3.869 -10.545 1.00 1.81 C ATOM 66 NH1 ARG A 5 -3.448 -4.233 -10.410 1.00 2.17 N ATOM 67 NH2 ARG A 5 -1.841 -3.028 -11.511 1.00 2.51 N ATOM 0 H ARG A 5 1.352 -7.382 -6.052 1.00 0.30 H new ATOM 0 HA ARG A 5 0.553 -4.770 -5.204 1.00 0.33 H new ATOM 0 HB2 ARG A 5 -0.810 -7.076 -6.581 1.00 0.49 H new ATOM 0 HB3 ARG A 5 -1.748 -5.719 -5.989 1.00 0.49 H new ATOM 0 HG2 ARG A 5 -0.182 -4.199 -7.308 1.00 0.85 H new ATOM 0 HG3 ARG A 5 0.497 -5.645 -8.028 1.00 0.85 H new ATOM 0 HD2 ARG A 5 -1.660 -6.262 -8.979 1.00 0.80 H new ATOM 0 HD3 ARG A 5 -2.462 -4.960 -8.123 1.00 0.80 H new ATOM 0 HE ARG A 5 -0.281 -4.057 -9.871 1.00 1.37 H new ATOM 0 HH11 ARG A 5 -3.717 -4.880 -9.669 1.00 2.17 H new ATOM 0 HH12 ARG A 5 -4.154 -3.866 -11.048 1.00 2.17 H new ATOM 0 HH21 ARG A 5 -0.868 -2.743 -11.622 1.00 2.51 H new ATOM 0 HH22 ARG A 5 -2.554 -2.666 -12.144 1.00 2.51 H new ATOM 81 N ALA A 6 -0.921 -5.113 -3.226 1.00 0.18 N ATOM 82 CA ALA A 6 -1.544 -5.258 -1.931 1.00 0.24 C ATOM 83 C ALA A 6 -2.685 -4.270 -1.771 1.00 0.21 C ATOM 84 O ALA A 6 -2.633 -3.150 -2.277 1.00 0.23 O ATOM 85 CB ALA A 6 -0.517 -5.055 -0.831 1.00 0.41 C ATOM 0 H ALA A 6 -0.918 -4.158 -3.585 1.00 0.18 H new ATOM 0 HA ALA A 6 -1.950 -6.267 -1.855 1.00 0.24 H new ATOM 0 HB1 ALA A 6 -0.998 -5.167 0.141 1.00 0.41 H new ATOM 0 HB2 ALA A 6 0.275 -5.797 -0.931 1.00 0.41 H new ATOM 0 HB3 ALA A 6 -0.090 -4.055 -0.912 1.00 0.41 H new ATOM 91 N VAL A 7 -3.724 -4.698 -1.088 1.00 0.19 N ATOM 92 CA VAL A 7 -4.845 -3.826 -0.786 1.00 0.16 C ATOM 93 C VAL A 7 -4.908 -3.540 0.708 1.00 0.16 C ATOM 94 O VAL A 7 -4.444 -4.341 1.524 1.00 0.20 O ATOM 95 CB VAL A 7 -6.184 -4.425 -1.260 1.00 0.19 C ATOM 96 CG1 VAL A 7 -6.243 -4.455 -2.776 1.00 0.20 C ATOM 97 CG2 VAL A 7 -6.393 -5.821 -0.690 1.00 0.24 C ATOM 0 H VAL A 7 -3.819 -5.648 -0.729 1.00 0.19 H new ATOM 0 HA VAL A 7 -4.685 -2.894 -1.328 1.00 0.16 H new ATOM 0 HB VAL A 7 -6.988 -3.788 -0.892 1.00 0.19 H new ATOM 0 HG11 VAL A 7 -7.194 -4.881 -3.095 1.00 0.20 H new ATOM 0 HG12 VAL A 7 -6.151 -3.440 -3.164 1.00 0.20 H new ATOM 0 HG13 VAL A 7 -5.426 -5.066 -3.160 1.00 0.20 H new ATOM 0 HG21 VAL A 7 -7.345 -6.219 -1.041 1.00 0.24 H new ATOM 0 HG22 VAL A 7 -5.584 -6.473 -1.019 1.00 0.24 H new ATOM 0 HG23 VAL A 7 -6.400 -5.772 0.399 1.00 0.24 H new ATOM 107 N GLY A 8 -5.454 -2.386 1.063 1.00 0.19 N ATOM 108 CA GLY A 8 -5.584 -2.038 2.460 1.00 0.23 C ATOM 109 C GLY A 8 -6.203 -0.672 2.656 1.00 0.20 C ATOM 110 O GLY A 8 -6.737 -0.084 1.714 1.00 0.28 O ATOM 0 H GLY A 8 -5.808 -1.687 0.410 1.00 0.19 H new ATOM 0 HA2 GLY A 8 -6.195 -2.787 2.963 1.00 0.23 H new ATOM 0 HA3 GLY A 8 -4.601 -2.060 2.931 1.00 0.23 H new ATOM 114 N ARG A 9 -6.118 -0.159 3.872 1.00 0.19 N ATOM 115 CA ARG A 9 -6.700 1.129 4.209 1.00 0.19 C ATOM 116 C ARG A 9 -5.616 2.044 4.762 1.00 0.19 C ATOM 117 O ARG A 9 -4.799 1.615 5.579 1.00 0.24 O ATOM 118 CB ARG A 9 -7.817 0.952 5.241 1.00 0.25 C ATOM 119 CG ARG A 9 -8.708 2.174 5.397 1.00 0.49 C ATOM 120 CD ARG A 9 -9.802 1.935 6.421 1.00 0.63 C ATOM 121 NE ARG A 9 -10.810 2.994 6.411 1.00 1.52 N ATOM 122 CZ ARG A 9 -11.727 3.155 7.364 1.00 2.08 C ATOM 123 NH1 ARG A 9 -11.715 2.371 8.434 1.00 2.10 N ATOM 124 NH2 ARG A 9 -12.642 4.109 7.258 1.00 3.19 N ATOM 0 H ARG A 9 -5.646 -0.621 4.650 1.00 0.19 H new ATOM 0 HA ARG A 9 -7.127 1.576 3.311 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -8.432 0.100 4.954 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -7.372 0.713 6.207 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -8.105 3.030 5.700 1.00 0.49 H new ATOM 0 HG3 ARG A 9 -9.156 2.424 4.435 1.00 0.49 H new ATOM 0 HD2 ARG A 9 -10.282 0.977 6.220 1.00 0.63 H new ATOM 0 HD3 ARG A 9 -9.359 1.867 7.414 1.00 0.63 H new ATOM 0 HE ARG A 9 -10.811 3.648 5.628 1.00 1.52 H new ATOM 0 HH11 ARG A 9 -11.004 1.646 8.527 1.00 2.10 H new ATOM 0 HH12 ARG A 9 -12.417 2.494 9.164 1.00 2.10 H new ATOM 0 HH21 ARG A 9 -12.646 4.724 6.444 1.00 3.19 H new ATOM 0 HH22 ARG A 9 -13.342 4.228 7.990 1.00 3.19 H new ATOM 138 N ILE A 10 -5.603 3.291 4.326 1.00 0.17 N ATOM 139 CA ILE A 10 -4.575 4.223 4.740 1.00 0.18 C ATOM 140 C ILE A 10 -4.719 4.536 6.218 1.00 0.19 C ATOM 141 O ILE A 10 -5.818 4.807 6.703 1.00 0.22 O ATOM 142 CB ILE A 10 -4.636 5.537 3.946 1.00 0.19 C ATOM 143 CG1 ILE A 10 -4.706 5.258 2.444 1.00 0.20 C ATOM 144 CG2 ILE A 10 -3.428 6.400 4.273 1.00 0.21 C ATOM 145 CD1 ILE A 10 -3.513 4.506 1.910 1.00 0.23 C ATOM 0 H ILE A 10 -6.294 3.680 3.685 1.00 0.17 H new ATOM 0 HA ILE A 10 -3.614 3.747 4.545 1.00 0.18 H new ATOM 0 HB ILE A 10 -5.539 6.075 4.233 1.00 0.19 H new ATOM 0 HG12 ILE A 10 -5.609 4.686 2.232 1.00 0.20 H new ATOM 0 HG13 ILE A 10 -4.795 6.205 1.911 1.00 0.20 H new ATOM 0 HG21 ILE A 10 -3.480 7.329 3.705 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -3.420 6.626 5.339 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -2.516 5.864 4.009 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -3.634 4.345 0.839 1.00 0.23 H new ATOM 0 HD12 ILE A 10 -2.607 5.085 2.090 1.00 0.23 H new ATOM 0 HD13 ILE A 10 -3.434 3.543 2.415 1.00 0.23 H new ATOM 157 N GLN A 11 -3.611 4.490 6.926 1.00 0.21 N ATOM 158 CA GLN A 11 -3.612 4.744 8.349 1.00 0.26 C ATOM 159 C GLN A 11 -3.305 6.211 8.607 1.00 0.26 C ATOM 160 O GLN A 11 -4.023 6.884 9.344 1.00 0.32 O ATOM 161 CB GLN A 11 -2.581 3.849 9.042 1.00 0.34 C ATOM 162 CG GLN A 11 -2.963 3.462 10.456 1.00 0.62 C ATOM 163 CD GLN A 11 -4.321 2.797 10.513 1.00 0.60 C ATOM 164 OE1 GLN A 11 -4.350 1.496 10.281 1.00 1.13 O flip ATOM 165 NE2 GLN A 11 -5.341 3.452 10.724 1.00 0.52 N flip ATOM 0 H GLN A 11 -2.693 4.278 6.536 1.00 0.21 H new ATOM 0 HA GLN A 11 -4.597 4.514 8.756 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -2.444 2.943 8.451 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -1.621 4.365 9.063 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -2.211 2.786 10.863 1.00 0.62 H new ATOM 0 HG3 GLN A 11 -2.968 4.351 11.087 1.00 0.62 H new ATOM 0 HE21 GLN A 11 -5.276 4.455 10.899 1.00 0.52 H new ATOM 0 HE22 GLN A 11 -6.251 2.992 10.724 1.00 0.52 H new ATOM 174 N SER A 12 -2.239 6.703 7.979 1.00 0.24 N ATOM 175 CA SER A 12 -1.836 8.105 8.087 1.00 0.26 C ATOM 176 C SER A 12 -0.895 8.470 6.943 1.00 0.24 C ATOM 177 O SER A 12 -0.198 7.605 6.410 1.00 0.31 O ATOM 178 CB SER A 12 -1.132 8.373 9.420 1.00 0.33 C ATOM 179 OG SER A 12 -1.953 8.027 10.524 1.00 0.75 O ATOM 0 H SER A 12 -1.631 6.143 7.382 1.00 0.24 H new ATOM 0 HA SER A 12 -2.737 8.717 8.034 1.00 0.26 H new ATOM 0 HB2 SER A 12 -0.204 7.802 9.463 1.00 0.33 H new ATOM 0 HB3 SER A 12 -0.861 9.427 9.484 1.00 0.33 H new ATOM 0 HG SER A 12 -2.882 7.938 10.225 1.00 0.75 H new ATOM 185 N ILE A 13 -0.878 9.739 6.570 1.00 0.28 N ATOM 186 CA ILE A 13 0.017 10.222 5.528 1.00 0.30 C ATOM 187 C ILE A 13 1.240 10.897 6.150 1.00 0.36 C ATOM 188 O ILE A 13 1.114 11.692 7.085 1.00 0.44 O ATOM 189 CB ILE A 13 -0.708 11.213 4.584 1.00 0.41 C ATOM 190 CG1 ILE A 13 -1.697 10.463 3.691 1.00 0.47 C ATOM 191 CG2 ILE A 13 0.282 12.007 3.739 1.00 0.49 C ATOM 192 CD1 ILE A 13 -2.455 11.360 2.733 1.00 0.77 C ATOM 0 H ILE A 13 -1.477 10.458 6.975 1.00 0.28 H new ATOM 0 HA ILE A 13 0.341 9.363 4.940 1.00 0.30 H new ATOM 0 HB ILE A 13 -1.257 11.924 5.201 1.00 0.41 H new ATOM 0 HG12 ILE A 13 -1.156 9.709 3.118 1.00 0.47 H new ATOM 0 HG13 ILE A 13 -2.412 9.933 4.321 1.00 0.47 H new ATOM 0 HG21 ILE A 13 -0.262 12.692 3.089 1.00 0.49 H new ATOM 0 HG22 ILE A 13 0.944 12.575 4.392 1.00 0.49 H new ATOM 0 HG23 ILE A 13 0.873 11.322 3.131 1.00 0.49 H new ATOM 0 HD11 ILE A 13 -3.137 10.758 2.133 1.00 0.77 H new ATOM 0 HD12 ILE A 13 -3.024 12.098 3.299 1.00 0.77 H new ATOM 0 HD13 ILE A 13 -1.750 11.871 2.077 1.00 0.77 H new ATOM 204 N GLY A 14 2.414 10.565 5.641 1.00 0.44 N ATOM 205 CA GLY A 14 3.640 11.160 6.130 1.00 0.60 C ATOM 206 C GLY A 14 4.157 12.232 5.201 1.00 0.77 C ATOM 207 O GLY A 14 3.382 12.876 4.497 1.00 1.06 O ATOM 0 H GLY A 14 2.541 9.887 4.890 1.00 0.44 H new ATOM 0 HA2 GLY A 14 3.467 11.588 7.117 1.00 0.60 H new ATOM 0 HA3 GLY A 14 4.398 10.385 6.247 1.00 0.60 H new ATOM 211 N GLU A 15 5.465 12.413 5.188 1.00 0.88 N ATOM 212 CA GLU A 15 6.087 13.445 4.376 1.00 1.05 C ATOM 213 C GLU A 15 6.664 12.828 3.109 1.00 0.84 C ATOM 214 O GLU A 15 6.625 13.421 2.032 1.00 1.00 O ATOM 215 CB GLU A 15 7.193 14.140 5.169 1.00 1.34 C ATOM 216 CG GLU A 15 6.782 14.527 6.583 1.00 1.90 C ATOM 217 CD GLU A 15 5.559 15.417 6.625 1.00 2.12 C ATOM 218 OE1 GLU A 15 5.677 16.618 6.300 1.00 2.51 O ATOM 219 OE2 GLU A 15 4.469 14.919 6.963 1.00 2.50 O ATOM 0 H GLU A 15 6.122 11.855 5.734 1.00 0.88 H new ATOM 0 HA GLU A 15 5.333 14.183 4.101 1.00 1.05 H new ATOM 0 HB2 GLU A 15 8.060 13.482 5.220 1.00 1.34 H new ATOM 0 HB3 GLU A 15 7.504 15.036 4.632 1.00 1.34 H new ATOM 0 HG2 GLU A 15 6.585 13.622 7.158 1.00 1.90 H new ATOM 0 HG3 GLU A 15 7.613 15.039 7.069 1.00 1.90 H new ATOM 226 N ARG A 16 7.200 11.626 3.258 1.00 0.60 N ATOM 227 CA ARG A 16 7.768 10.885 2.135 1.00 0.53 C ATOM 228 C ARG A 16 7.339 9.431 2.185 1.00 0.38 C ATOM 229 O ARG A 16 7.763 8.614 1.370 1.00 0.41 O ATOM 230 CB ARG A 16 9.300 10.993 2.120 1.00 0.67 C ATOM 231 CG ARG A 16 9.944 11.061 3.503 1.00 0.91 C ATOM 232 CD ARG A 16 9.915 9.719 4.224 1.00 1.39 C ATOM 233 NE ARG A 16 10.826 8.751 3.619 1.00 2.20 N ATOM 234 CZ ARG A 16 10.963 7.488 4.030 1.00 2.95 C ATOM 235 NH1 ARG A 16 10.214 7.015 5.020 1.00 3.02 N ATOM 236 NH2 ARG A 16 11.849 6.698 3.439 1.00 3.93 N ATOM 0 H ARG A 16 7.255 11.137 4.152 1.00 0.60 H new ATOM 0 HA ARG A 16 7.389 11.328 1.214 1.00 0.53 H new ATOM 0 HB2 ARG A 16 9.707 10.135 1.586 1.00 0.67 H new ATOM 0 HB3 ARG A 16 9.583 11.882 1.557 1.00 0.67 H new ATOM 0 HG2 ARG A 16 10.977 11.395 3.404 1.00 0.91 H new ATOM 0 HG3 ARG A 16 9.425 11.806 4.106 1.00 0.91 H new ATOM 0 HD2 ARG A 16 10.184 9.864 5.270 1.00 1.39 H new ATOM 0 HD3 ARG A 16 8.900 9.321 4.208 1.00 1.39 H new ATOM 0 HE ARG A 16 11.395 9.060 2.831 1.00 2.20 H new ATOM 0 HH11 ARG A 16 9.527 7.618 5.473 1.00 3.02 H new ATOM 0 HH12 ARG A 16 10.326 6.049 5.327 1.00 3.02 H new ATOM 0 HH21 ARG A 16 12.422 7.056 2.675 1.00 3.93 H new ATOM 0 HH22 ARG A 16 11.958 5.732 3.749 1.00 3.93 H new ATOM 250 N SER A 17 6.503 9.117 3.155 1.00 0.33 N ATOM 251 CA SER A 17 5.993 7.777 3.324 1.00 0.37 C ATOM 252 C SER A 17 4.672 7.823 4.057 1.00 0.39 C ATOM 253 O SER A 17 4.451 8.698 4.885 1.00 0.54 O ATOM 254 CB SER A 17 6.996 6.932 4.096 1.00 0.47 C ATOM 255 OG SER A 17 7.495 7.642 5.221 1.00 0.94 O ATOM 0 H SER A 17 6.160 9.785 3.846 1.00 0.33 H new ATOM 0 HA SER A 17 5.838 7.325 2.344 1.00 0.37 H new ATOM 0 HB2 SER A 17 6.522 6.007 4.425 1.00 0.47 H new ATOM 0 HB3 SER A 17 7.822 6.652 3.442 1.00 0.47 H new ATOM 0 HG SER A 17 6.918 7.475 5.996 1.00 0.94 H new ATOM 261 N LEU A 18 3.796 6.897 3.747 1.00 0.35 N ATOM 262 CA LEU A 18 2.498 6.847 4.404 1.00 0.35 C ATOM 263 C LEU A 18 2.295 5.477 5.022 1.00 0.26 C ATOM 264 O LEU A 18 2.750 4.472 4.480 1.00 0.30 O ATOM 265 CB LEU A 18 1.350 7.138 3.429 1.00 0.46 C ATOM 266 CG LEU A 18 1.713 7.929 2.165 1.00 0.45 C ATOM 267 CD1 LEU A 18 0.549 7.923 1.187 1.00 1.03 C ATOM 268 CD2 LEU A 18 2.097 9.358 2.510 1.00 0.78 C ATOM 0 H LEU A 18 3.950 6.169 3.049 1.00 0.35 H new ATOM 0 HA LEU A 18 2.487 7.618 5.175 1.00 0.35 H new ATOM 0 HB2 LEU A 18 0.912 6.188 3.123 1.00 0.46 H new ATOM 0 HB3 LEU A 18 0.577 7.688 3.966 1.00 0.46 H new ATOM 0 HG LEU A 18 2.572 7.446 1.698 1.00 0.45 H new ATOM 0 HD11 LEU A 18 0.820 8.488 0.295 1.00 1.03 H new ATOM 0 HD12 LEU A 18 0.313 6.896 0.908 1.00 1.03 H new ATOM 0 HD13 LEU A 18 -0.322 8.381 1.655 1.00 1.03 H new ATOM 0 HD21 LEU A 18 2.350 9.897 1.597 1.00 0.78 H new ATOM 0 HD22 LEU A 18 1.259 9.851 3.003 1.00 0.78 H new ATOM 0 HD23 LEU A 18 2.958 9.352 3.178 1.00 0.78 H new ATOM 280 N ILE A 19 1.614 5.438 6.149 1.00 0.20 N ATOM 281 CA ILE A 19 1.354 4.182 6.825 1.00 0.19 C ATOM 282 C ILE A 19 0.013 3.628 6.367 1.00 0.17 C ATOM 283 O ILE A 19 -0.989 4.342 6.358 1.00 0.19 O ATOM 284 CB ILE A 19 1.350 4.344 8.358 1.00 0.22 C ATOM 285 CG1 ILE A 19 2.550 5.178 8.807 1.00 0.28 C ATOM 286 CG2 ILE A 19 1.377 2.974 9.027 1.00 0.28 C ATOM 287 CD1 ILE A 19 2.533 5.518 10.281 1.00 0.56 C ATOM 0 H ILE A 19 1.231 6.260 6.616 1.00 0.20 H new ATOM 0 HA ILE A 19 2.156 3.491 6.566 1.00 0.19 H new ATOM 0 HB ILE A 19 0.438 4.863 8.655 1.00 0.22 H new ATOM 0 HG12 ILE A 19 3.466 4.633 8.579 1.00 0.28 H new ATOM 0 HG13 ILE A 19 2.576 6.102 8.230 1.00 0.28 H new ATOM 0 HG21 ILE A 19 1.374 3.098 10.110 1.00 0.28 H new ATOM 0 HG22 ILE A 19 0.499 2.404 8.724 1.00 0.28 H new ATOM 0 HG23 ILE A 19 2.278 2.440 8.725 1.00 0.28 H new ATOM 0 HD11 ILE A 19 3.414 6.111 10.528 1.00 0.56 H new ATOM 0 HD12 ILE A 19 1.634 6.090 10.512 1.00 0.56 H new ATOM 0 HD13 ILE A 19 2.538 4.599 10.867 1.00 0.56 H new ATOM 299 N ILE A 20 0.004 2.367 5.973 1.00 0.15 N ATOM 300 CA ILE A 20 -1.190 1.734 5.446 1.00 0.15 C ATOM 301 C ILE A 20 -1.463 0.408 6.149 1.00 0.15 C ATOM 302 O ILE A 20 -0.576 -0.446 6.259 1.00 0.16 O ATOM 303 CB ILE A 20 -1.058 1.462 3.932 1.00 0.17 C ATOM 304 CG1 ILE A 20 -0.664 2.740 3.183 1.00 0.20 C ATOM 305 CG2 ILE A 20 -2.367 0.903 3.388 1.00 0.20 C ATOM 306 CD1 ILE A 20 -0.391 2.521 1.709 1.00 0.21 C ATOM 0 H ILE A 20 0.820 1.756 6.009 1.00 0.15 H new ATOM 0 HA ILE A 20 -2.016 2.423 5.623 1.00 0.15 H new ATOM 0 HB ILE A 20 -0.270 0.725 3.777 1.00 0.17 H new ATOM 0 HG12 ILE A 20 -1.462 3.475 3.291 1.00 0.20 H new ATOM 0 HG13 ILE A 20 0.225 3.165 3.649 1.00 0.20 H new ATOM 0 HG21 ILE A 20 -2.266 0.714 2.319 1.00 0.20 H new ATOM 0 HG22 ILE A 20 -2.606 -0.029 3.900 1.00 0.20 H new ATOM 0 HG23 ILE A 20 -3.168 1.624 3.555 1.00 0.20 H new ATOM 0 HD11 ILE A 20 -0.118 3.469 1.245 1.00 0.21 H new ATOM 0 HD12 ILE A 20 0.428 1.811 1.592 1.00 0.21 H new ATOM 0 HD13 ILE A 20 -1.286 2.126 1.228 1.00 0.21 H new ATOM 318 N ALA A 21 -2.683 0.244 6.634 1.00 0.17 N ATOM 319 CA ALA A 21 -3.126 -1.036 7.156 1.00 0.18 C ATOM 320 C ALA A 21 -3.468 -1.959 5.998 1.00 0.17 C ATOM 321 O ALA A 21 -4.571 -1.906 5.453 1.00 0.20 O ATOM 322 CB ALA A 21 -4.333 -0.867 8.063 1.00 0.22 C ATOM 0 H ALA A 21 -3.384 0.983 6.677 1.00 0.17 H new ATOM 0 HA ALA A 21 -2.320 -1.471 7.748 1.00 0.18 H new ATOM 0 HB1 ALA A 21 -4.644 -1.841 8.440 1.00 0.22 H new ATOM 0 HB2 ALA A 21 -4.071 -0.220 8.901 1.00 0.22 H new ATOM 0 HB3 ALA A 21 -5.151 -0.418 7.500 1.00 0.22 H new ATOM 328 N HIS A 22 -2.508 -2.772 5.595 1.00 0.17 N ATOM 329 CA HIS A 22 -2.696 -3.641 4.445 1.00 0.19 C ATOM 330 C HIS A 22 -3.112 -5.037 4.874 1.00 0.21 C ATOM 331 O HIS A 22 -2.791 -5.482 5.980 1.00 0.21 O ATOM 332 CB HIS A 22 -1.422 -3.721 3.594 1.00 0.22 C ATOM 333 CG HIS A 22 -0.208 -4.214 4.333 1.00 0.21 C ATOM 334 ND1 HIS A 22 -0.036 -5.530 4.716 1.00 0.24 N ATOM 335 CD2 HIS A 22 0.905 -3.560 4.745 1.00 0.24 C ATOM 336 CE1 HIS A 22 1.127 -5.662 5.327 1.00 0.27 C ATOM 337 NE2 HIS A 22 1.719 -4.483 5.356 1.00 0.27 N ATOM 0 H HIS A 22 -1.595 -2.849 6.043 1.00 0.17 H new ATOM 0 HA HIS A 22 -3.493 -3.207 3.842 1.00 0.19 H new ATOM 0 HB2 HIS A 22 -1.608 -4.380 2.746 1.00 0.22 H new ATOM 0 HB3 HIS A 22 -1.208 -2.732 3.189 1.00 0.22 H new ATOM 0 HD1 HIS A 22 -0.704 -6.283 4.552 1.00 0.24 H new ATOM 0 HD2 HIS A 22 1.114 -2.508 4.617 1.00 0.24 H new ATOM 0 HE1 HIS A 22 1.526 -6.579 5.734 1.00 0.27 H new ATOM 0 HE2 HIS A 22 2.633 -4.288 5.766 1.00 0.27 H new ATOM 346 N GLU A 23 -3.811 -5.719 3.978 1.00 0.26 N ATOM 347 CA GLU A 23 -4.207 -7.109 4.176 1.00 0.31 C ATOM 348 C GLU A 23 -2.989 -8.028 4.266 1.00 0.33 C ATOM 349 O GLU A 23 -1.843 -7.567 4.360 1.00 0.32 O ATOM 350 CB GLU A 23 -5.104 -7.560 3.025 1.00 0.42 C ATOM 351 CG GLU A 23 -6.465 -6.891 3.016 1.00 1.27 C ATOM 352 CD GLU A 23 -7.299 -7.261 4.221 1.00 2.11 C ATOM 353 OE1 GLU A 23 -7.878 -8.365 4.235 1.00 2.23 O ATOM 354 OE2 GLU A 23 -7.377 -6.447 5.164 1.00 3.05 O ATOM 0 H GLU A 23 -4.121 -5.324 3.090 1.00 0.26 H new ATOM 0 HA GLU A 23 -4.752 -7.173 5.118 1.00 0.31 H new ATOM 0 HB2 GLU A 23 -4.601 -7.353 2.081 1.00 0.42 H new ATOM 0 HB3 GLU A 23 -5.240 -8.640 3.083 1.00 0.42 H new ATOM 0 HG2 GLU A 23 -6.334 -5.809 2.987 1.00 1.27 H new ATOM 0 HG3 GLU A 23 -6.999 -7.172 2.108 1.00 1.27 H new ATOM 361 N ALA A 24 -3.239 -9.331 4.229 1.00 0.41 N ATOM 362 CA ALA A 24 -2.184 -10.321 4.379 1.00 0.49 C ATOM 363 C ALA A 24 -1.180 -10.243 3.241 1.00 0.67 C ATOM 364 O ALA A 24 0.001 -10.498 3.435 1.00 1.50 O ATOM 365 CB ALA A 24 -2.772 -11.719 4.468 1.00 0.56 C ATOM 0 H ALA A 24 -4.170 -9.727 4.095 1.00 0.41 H new ATOM 0 HA ALA A 24 -1.656 -10.101 5.307 1.00 0.49 H new ATOM 0 HB1 ALA A 24 -1.967 -12.446 4.580 1.00 0.56 H new ATOM 0 HB2 ALA A 24 -3.438 -11.780 5.329 1.00 0.56 H new ATOM 0 HB3 ALA A 24 -3.333 -11.936 3.559 1.00 0.56 H new ATOM 371 N ILE A 25 -1.654 -9.872 2.065 1.00 0.48 N ATOM 372 CA ILE A 25 -0.798 -9.786 0.887 1.00 0.48 C ATOM 373 C ILE A 25 -0.338 -11.181 0.468 1.00 0.58 C ATOM 374 O ILE A 25 0.727 -11.650 0.879 1.00 0.63 O ATOM 375 CB ILE A 25 0.441 -8.889 1.136 1.00 0.41 C ATOM 376 CG1 ILE A 25 0.013 -7.495 1.595 1.00 0.35 C ATOM 377 CG2 ILE A 25 1.296 -8.787 -0.121 1.00 0.47 C ATOM 378 CD1 ILE A 25 1.176 -6.558 1.852 1.00 0.58 C ATOM 0 H ILE A 25 -2.629 -9.624 1.896 1.00 0.48 H new ATOM 0 HA ILE A 25 -1.388 -9.334 0.090 1.00 0.48 H new ATOM 0 HB ILE A 25 1.037 -9.349 1.924 1.00 0.41 H new ATOM 0 HG12 ILE A 25 -0.636 -7.056 0.838 1.00 0.35 H new ATOM 0 HG13 ILE A 25 -0.577 -7.587 2.507 1.00 0.35 H new ATOM 0 HG21 ILE A 25 2.160 -8.153 0.077 1.00 0.47 H new ATOM 0 HG22 ILE A 25 1.635 -9.781 -0.412 1.00 0.47 H new ATOM 0 HG23 ILE A 25 0.706 -8.354 -0.929 1.00 0.47 H new ATOM 0 HD11 ILE A 25 0.797 -5.588 2.174 1.00 0.58 H new ATOM 0 HD12 ILE A 25 1.814 -6.975 2.631 1.00 0.58 H new ATOM 0 HD13 ILE A 25 1.754 -6.436 0.936 1.00 0.58 H new ATOM 390 N PRO A 26 -1.149 -11.878 -0.341 1.00 0.66 N ATOM 391 CA PRO A 26 -0.858 -13.250 -0.771 1.00 0.77 C ATOM 392 C PRO A 26 0.278 -13.303 -1.790 1.00 0.80 C ATOM 393 O PRO A 26 0.691 -14.376 -2.225 1.00 0.96 O ATOM 394 CB PRO A 26 -2.172 -13.725 -1.412 1.00 0.87 C ATOM 395 CG PRO A 26 -3.186 -12.677 -1.089 1.00 0.97 C ATOM 396 CD PRO A 26 -2.419 -11.401 -0.894 1.00 0.70 C ATOM 0 HA PRO A 26 -0.532 -13.873 0.062 1.00 0.77 H new ATOM 0 HB2 PRO A 26 -2.061 -13.842 -2.490 1.00 0.87 H new ATOM 0 HB3 PRO A 26 -2.472 -14.695 -1.015 1.00 0.87 H new ATOM 0 HG2 PRO A 26 -3.912 -12.576 -1.896 1.00 0.97 H new ATOM 0 HG3 PRO A 26 -3.743 -12.938 -0.189 1.00 0.97 H new ATOM 0 HD2 PRO A 26 -2.277 -10.865 -1.832 1.00 0.70 H new ATOM 0 HD3 PRO A 26 -2.929 -10.721 -0.212 1.00 0.70 H new ATOM 404 N SER A 27 0.771 -12.138 -2.173 1.00 0.72 N ATOM 405 CA SER A 27 1.869 -12.050 -3.112 1.00 0.74 C ATOM 406 C SER A 27 3.208 -12.034 -2.378 1.00 0.73 C ATOM 407 O SER A 27 4.247 -12.363 -2.950 1.00 0.80 O ATOM 408 CB SER A 27 1.696 -10.798 -3.971 1.00 0.73 C ATOM 409 OG SER A 27 1.324 -9.688 -3.169 1.00 1.10 O ATOM 0 H SER A 27 0.424 -11.237 -1.844 1.00 0.72 H new ATOM 0 HA SER A 27 1.863 -12.927 -3.759 1.00 0.74 H new ATOM 0 HB2 SER A 27 2.626 -10.579 -4.495 1.00 0.73 H new ATOM 0 HB3 SER A 27 0.936 -10.975 -4.732 1.00 0.73 H new ATOM 0 HG SER A 27 0.724 -9.103 -3.678 1.00 1.10 H new ATOM 415 N ALA A 28 3.178 -11.665 -1.100 1.00 0.69 N ATOM 416 CA ALA A 28 4.393 -11.602 -0.298 1.00 0.74 C ATOM 417 C ALA A 28 4.338 -12.587 0.868 1.00 0.79 C ATOM 418 O ALA A 28 5.332 -12.780 1.570 1.00 0.89 O ATOM 419 CB ALA A 28 4.612 -10.188 0.212 1.00 0.72 C ATOM 0 H ALA A 28 2.327 -11.406 -0.600 1.00 0.69 H new ATOM 0 HA ALA A 28 5.233 -11.883 -0.933 1.00 0.74 H new ATOM 0 HB1 ALA A 28 5.523 -10.154 0.810 1.00 0.72 H new ATOM 0 HB2 ALA A 28 4.707 -9.507 -0.634 1.00 0.72 H new ATOM 0 HB3 ALA A 28 3.763 -9.887 0.826 1.00 0.72 H new ATOM 425 N GLN A 29 3.175 -13.206 1.054 1.00 0.77 N ATOM 426 CA GLN A 29 2.961 -14.175 2.131 1.00 0.82 C ATOM 427 C GLN A 29 3.116 -13.530 3.508 1.00 0.81 C ATOM 428 O GLN A 29 3.708 -14.112 4.416 1.00 0.96 O ATOM 429 CB GLN A 29 3.907 -15.372 2.000 1.00 0.99 C ATOM 430 CG GLN A 29 3.386 -16.480 1.094 1.00 1.21 C ATOM 431 CD GLN A 29 3.393 -16.121 -0.382 1.00 1.37 C ATOM 432 OE1 GLN A 29 4.382 -15.350 -0.809 1.00 2.21 O flip ATOM 433 NE2 GLN A 29 2.531 -16.561 -1.139 1.00 1.29 N flip ATOM 0 H GLN A 29 2.356 -13.052 0.466 1.00 0.77 H new ATOM 0 HA GLN A 29 1.936 -14.533 2.036 1.00 0.82 H new ATOM 0 HB2 GLN A 29 4.866 -15.024 1.615 1.00 0.99 H new ATOM 0 HB3 GLN A 29 4.092 -15.785 2.991 1.00 0.99 H new ATOM 0 HG2 GLN A 29 3.992 -17.374 1.244 1.00 1.21 H new ATOM 0 HG3 GLN A 29 2.368 -16.732 1.392 1.00 1.21 H new ATOM 0 HE21 GLN A 29 1.784 -17.152 -0.773 1.00 1.29 H new ATOM 0 HE22 GLN A 29 2.562 -16.335 -2.133 1.00 1.29 H new ATOM 442 N TRP A 30 2.569 -12.332 3.657 1.00 0.70 N ATOM 443 CA TRP A 30 2.553 -11.650 4.945 1.00 0.73 C ATOM 444 C TRP A 30 1.256 -11.967 5.681 1.00 0.73 C ATOM 445 O TRP A 30 0.370 -12.622 5.131 1.00 1.02 O ATOM 446 CB TRP A 30 2.723 -10.137 4.769 1.00 0.70 C ATOM 447 CG TRP A 30 4.095 -9.738 4.304 1.00 0.74 C ATOM 448 CD1 TRP A 30 5.179 -10.557 4.144 1.00 0.95 C ATOM 449 CD2 TRP A 30 4.536 -8.420 3.951 1.00 0.65 C ATOM 450 NE1 TRP A 30 6.261 -9.829 3.717 1.00 0.94 N ATOM 451 CE2 TRP A 30 5.893 -8.517 3.587 1.00 0.75 C ATOM 452 CE3 TRP A 30 3.917 -7.169 3.905 1.00 0.64 C ATOM 453 CZ2 TRP A 30 6.639 -7.414 3.184 1.00 0.74 C ATOM 454 CZ3 TRP A 30 4.659 -6.072 3.503 1.00 0.72 C ATOM 455 CH2 TRP A 30 6.007 -6.202 3.147 1.00 0.72 C ATOM 0 H TRP A 30 2.129 -11.810 2.899 1.00 0.70 H new ATOM 0 HA TRP A 30 3.393 -12.009 5.540 1.00 0.73 H new ATOM 0 HB2 TRP A 30 1.986 -9.778 4.051 1.00 0.70 H new ATOM 0 HB3 TRP A 30 2.511 -9.643 5.717 1.00 0.70 H new ATOM 0 HD1 TRP A 30 5.183 -11.621 4.327 1.00 0.95 H new ATOM 0 HE1 TRP A 30 7.190 -10.205 3.527 1.00 0.94 H new ATOM 0 HE3 TRP A 30 2.878 -7.060 4.178 1.00 0.64 H new ATOM 0 HZ2 TRP A 30 7.679 -7.511 2.910 1.00 0.74 H new ATOM 0 HZ3 TRP A 30 4.191 -5.100 3.463 1.00 0.72 H new ATOM 0 HH2 TRP A 30 6.559 -5.327 2.837 1.00 0.72 H new ATOM 466 N GLY A 31 1.145 -11.521 6.918 1.00 0.62 N ATOM 467 CA GLY A 31 -0.012 -11.875 7.721 1.00 0.71 C ATOM 468 C GLY A 31 -0.865 -10.684 8.116 1.00 0.78 C ATOM 469 O GLY A 31 -1.509 -10.712 9.166 1.00 1.67 O ATOM 0 H GLY A 31 1.828 -10.923 7.383 1.00 0.62 H new ATOM 0 HA2 GLY A 31 -0.627 -12.583 7.165 1.00 0.71 H new ATOM 0 HA3 GLY A 31 0.325 -12.385 8.623 1.00 0.71 H new ATOM 473 N ALA A 32 -0.869 -9.646 7.272 1.00 0.52 N ATOM 474 CA ALA A 32 -1.663 -8.428 7.499 1.00 0.41 C ATOM 475 C ALA A 32 -1.143 -7.617 8.685 1.00 0.42 C ATOM 476 O ALA A 32 -1.031 -8.121 9.805 1.00 0.57 O ATOM 477 CB ALA A 32 -3.143 -8.759 7.680 1.00 0.44 C ATOM 0 H ALA A 32 -0.322 -9.624 6.411 1.00 0.52 H new ATOM 0 HA ALA A 32 -1.556 -7.810 6.608 1.00 0.41 H new ATOM 0 HB1 ALA A 32 -3.704 -7.839 7.846 1.00 0.44 H new ATOM 0 HB2 ALA A 32 -3.517 -9.256 6.785 1.00 0.44 H new ATOM 0 HB3 ALA A 32 -3.266 -9.419 8.539 1.00 0.44 H new ATOM 483 N MET A 33 -0.824 -6.354 8.426 1.00 0.33 N ATOM 484 CA MET A 33 -0.275 -5.467 9.448 1.00 0.32 C ATOM 485 C MET A 33 -0.185 -4.040 8.932 1.00 0.27 C ATOM 486 O MET A 33 -0.070 -3.810 7.725 1.00 0.26 O ATOM 487 CB MET A 33 1.102 -5.955 9.921 1.00 0.39 C ATOM 488 CG MET A 33 2.088 -6.227 8.793 1.00 0.49 C ATOM 489 SD MET A 33 3.615 -6.989 9.377 1.00 0.56 S ATOM 490 CE MET A 33 4.406 -7.414 7.826 1.00 0.84 C ATOM 0 H MET A 33 -0.937 -5.918 7.511 1.00 0.33 H new ATOM 0 HA MET A 33 -0.952 -5.483 10.302 1.00 0.32 H new ATOM 0 HB2 MET A 33 1.530 -5.208 10.590 1.00 0.39 H new ATOM 0 HB3 MET A 33 0.972 -6.867 10.503 1.00 0.39 H new ATOM 0 HG2 MET A 33 1.620 -6.879 8.055 1.00 0.49 H new ATOM 0 HG3 MET A 33 2.324 -5.291 8.287 1.00 0.49 H new ATOM 0 HE1 MET A 33 4.516 -8.496 7.758 1.00 0.84 H new ATOM 0 HE2 MET A 33 3.795 -7.058 6.996 1.00 0.84 H new ATOM 0 HE3 MET A 33 5.389 -6.946 7.779 1.00 0.84 H new ATOM 500 N THR A 34 -0.251 -3.088 9.846 1.00 0.28 N ATOM 501 CA THR A 34 -0.176 -1.686 9.491 1.00 0.27 C ATOM 502 C THR A 34 1.283 -1.254 9.324 1.00 0.25 C ATOM 503 O THR A 34 2.014 -1.106 10.305 1.00 0.31 O ATOM 504 CB THR A 34 -0.866 -0.820 10.561 1.00 0.35 C ATOM 505 OG1 THR A 34 -2.214 -1.273 10.761 1.00 0.75 O ATOM 506 CG2 THR A 34 -0.887 0.641 10.152 1.00 0.46 C ATOM 0 H THR A 34 -0.357 -3.264 10.845 1.00 0.28 H new ATOM 0 HA THR A 34 -0.694 -1.545 8.542 1.00 0.27 H new ATOM 0 HB THR A 34 -0.300 -0.915 11.487 1.00 0.35 H new ATOM 0 HG1 THR A 34 -2.647 -0.719 11.444 1.00 0.75 H new ATOM 0 HG21 THR A 34 -1.380 1.229 10.926 1.00 0.46 H new ATOM 0 HG22 THR A 34 0.135 0.997 10.022 1.00 0.46 H new ATOM 0 HG23 THR A 34 -1.431 0.748 9.214 1.00 0.46 H new ATOM 514 N MET A 35 1.700 -1.079 8.078 1.00 0.21 N ATOM 515 CA MET A 35 3.085 -0.727 7.768 1.00 0.24 C ATOM 516 C MET A 35 3.180 0.588 7.027 1.00 0.21 C ATOM 517 O MET A 35 2.199 1.076 6.482 1.00 0.29 O ATOM 518 CB MET A 35 3.733 -1.800 6.913 1.00 0.31 C ATOM 519 CG MET A 35 4.128 -3.041 7.674 1.00 1.05 C ATOM 520 SD MET A 35 4.815 -4.292 6.579 1.00 1.60 S ATOM 521 CE MET A 35 6.190 -3.371 5.895 1.00 1.45 C ATOM 0 H MET A 35 1.099 -1.175 7.260 1.00 0.21 H new ATOM 0 HA MET A 35 3.604 -0.638 8.723 1.00 0.24 H new ATOM 0 HB2 MET A 35 3.044 -2.080 6.116 1.00 0.31 H new ATOM 0 HB3 MET A 35 4.619 -1.382 6.435 1.00 0.31 H new ATOM 0 HG2 MET A 35 4.861 -2.783 8.439 1.00 1.05 H new ATOM 0 HG3 MET A 35 3.257 -3.446 8.190 1.00 1.05 H new ATOM 0 HE1 MET A 35 7.006 -4.055 5.662 1.00 1.45 H new ATOM 0 HE2 MET A 35 5.871 -2.863 4.985 1.00 1.45 H new ATOM 0 HE3 MET A 35 6.531 -2.634 6.622 1.00 1.45 H new ATOM 531 N GLU A 36 4.381 1.130 6.987 1.00 0.24 N ATOM 532 CA GLU A 36 4.640 2.385 6.296 1.00 0.26 C ATOM 533 C GLU A 36 5.300 2.123 4.943 1.00 0.25 C ATOM 534 O GLU A 36 6.262 1.359 4.851 1.00 0.34 O ATOM 535 CB GLU A 36 5.537 3.276 7.159 1.00 0.35 C ATOM 536 CG GLU A 36 5.912 4.592 6.504 1.00 0.46 C ATOM 537 CD GLU A 36 6.902 5.400 7.319 1.00 0.63 C ATOM 538 OE1 GLU A 36 7.929 4.833 7.750 1.00 1.00 O ATOM 539 OE2 GLU A 36 6.677 6.616 7.500 1.00 0.89 O ATOM 0 H GLU A 36 5.203 0.718 7.429 1.00 0.24 H new ATOM 0 HA GLU A 36 3.692 2.894 6.123 1.00 0.26 H new ATOM 0 HB2 GLU A 36 5.029 3.482 8.101 1.00 0.35 H new ATOM 0 HB3 GLU A 36 6.449 2.730 7.402 1.00 0.35 H new ATOM 0 HG2 GLU A 36 6.337 4.393 5.520 1.00 0.46 H new ATOM 0 HG3 GLU A 36 5.010 5.184 6.348 1.00 0.46 H new ATOM 546 N PHE A 37 4.771 2.751 3.898 1.00 0.21 N ATOM 547 CA PHE A 37 5.320 2.615 2.553 1.00 0.20 C ATOM 548 C PHE A 37 5.861 3.951 2.065 1.00 0.23 C ATOM 549 O PHE A 37 5.255 4.997 2.301 1.00 0.37 O ATOM 550 CB PHE A 37 4.255 2.096 1.584 1.00 0.24 C ATOM 551 CG PHE A 37 3.785 0.704 1.894 1.00 0.21 C ATOM 552 CD1 PHE A 37 4.484 -0.399 1.427 1.00 0.28 C ATOM 553 CD2 PHE A 37 2.644 0.495 2.654 1.00 0.26 C ATOM 554 CE1 PHE A 37 4.054 -1.682 1.712 1.00 0.31 C ATOM 555 CE2 PHE A 37 2.210 -0.785 2.941 1.00 0.25 C ATOM 556 CZ PHE A 37 2.916 -1.874 2.469 1.00 0.25 C ATOM 0 H PHE A 37 3.957 3.363 3.958 1.00 0.21 H new ATOM 0 HA PHE A 37 6.137 1.894 2.589 1.00 0.20 H new ATOM 0 HB2 PHE A 37 3.400 2.771 1.602 1.00 0.24 H new ATOM 0 HB3 PHE A 37 4.657 2.117 0.571 1.00 0.24 H new ATOM 0 HD1 PHE A 37 5.375 -0.254 0.834 1.00 0.28 H new ATOM 0 HD2 PHE A 37 2.088 1.343 3.026 1.00 0.26 H new ATOM 0 HE1 PHE A 37 4.608 -2.533 1.343 1.00 0.31 H new ATOM 0 HE2 PHE A 37 1.320 -0.934 3.534 1.00 0.25 H new ATOM 0 HZ PHE A 37 2.578 -2.875 2.692 1.00 0.25 H new ATOM 566 N ALA A 38 6.994 3.908 1.376 1.00 0.19 N ATOM 567 CA ALA A 38 7.655 5.121 0.906 1.00 0.21 C ATOM 568 C ALA A 38 7.036 5.610 -0.398 1.00 0.24 C ATOM 569 O ALA A 38 6.539 4.809 -1.188 1.00 0.34 O ATOM 570 CB ALA A 38 9.147 4.875 0.730 1.00 0.28 C ATOM 0 H ALA A 38 7.476 3.044 1.129 1.00 0.19 H new ATOM 0 HA ALA A 38 7.515 5.899 1.657 1.00 0.21 H new ATOM 0 HB1 ALA A 38 9.627 5.788 0.379 1.00 0.28 H new ATOM 0 HB2 ALA A 38 9.582 4.580 1.685 1.00 0.28 H new ATOM 0 HB3 ALA A 38 9.301 4.080 -0.000 1.00 0.28 H new ATOM 576 N ALA A 39 7.057 6.922 -0.607 1.00 0.26 N ATOM 577 CA ALA A 39 6.487 7.524 -1.806 1.00 0.35 C ATOM 578 C ALA A 39 7.254 7.120 -3.064 1.00 0.42 C ATOM 579 O ALA A 39 8.490 7.131 -3.083 1.00 0.56 O ATOM 580 CB ALA A 39 6.464 9.040 -1.674 1.00 0.60 C ATOM 0 H ALA A 39 7.466 7.593 0.044 1.00 0.26 H new ATOM 0 HA ALA A 39 5.467 7.154 -1.906 1.00 0.35 H new ATOM 0 HB1 ALA A 39 6.036 9.477 -2.576 1.00 0.60 H new ATOM 0 HB2 ALA A 39 5.859 9.321 -0.812 1.00 0.60 H new ATOM 0 HB3 ALA A 39 7.481 9.409 -1.539 1.00 0.60 H new ATOM 586 N PRO A 40 6.519 6.752 -4.125 1.00 0.60 N ATOM 587 CA PRO A 40 7.104 6.421 -5.427 1.00 0.90 C ATOM 588 C PRO A 40 7.857 7.603 -6.032 1.00 0.96 C ATOM 589 O PRO A 40 7.586 8.759 -5.698 1.00 0.80 O ATOM 590 CB PRO A 40 5.889 6.071 -6.297 1.00 1.10 C ATOM 591 CG PRO A 40 4.719 6.667 -5.591 1.00 1.00 C ATOM 592 CD PRO A 40 5.054 6.616 -4.133 1.00 0.71 C ATOM 0 HA PRO A 40 7.833 5.614 -5.349 1.00 0.90 H new ATOM 0 HB2 PRO A 40 5.993 6.480 -7.302 1.00 1.10 H new ATOM 0 HB3 PRO A 40 5.778 4.992 -6.402 1.00 1.10 H new ATOM 0 HG2 PRO A 40 4.546 7.693 -5.917 1.00 1.00 H new ATOM 0 HG3 PRO A 40 3.808 6.108 -5.803 1.00 1.00 H new ATOM 0 HD2 PRO A 40 4.571 7.421 -3.580 1.00 0.71 H new ATOM 0 HD3 PRO A 40 4.733 5.679 -3.678 1.00 0.71 H new ATOM 600 N PRO A 41 8.795 7.331 -6.955 1.00 1.32 N ATOM 601 CA PRO A 41 9.608 8.374 -7.595 1.00 1.56 C ATOM 602 C PRO A 41 8.777 9.346 -8.438 1.00 1.53 C ATOM 603 O PRO A 41 9.287 10.363 -8.910 1.00 1.74 O ATOM 604 CB PRO A 41 10.572 7.586 -8.489 1.00 1.94 C ATOM 605 CG PRO A 41 9.916 6.264 -8.699 1.00 2.05 C ATOM 606 CD PRO A 41 9.145 5.984 -7.443 1.00 1.62 C ATOM 0 HA PRO A 41 10.104 9.000 -6.853 1.00 1.56 H new ATOM 0 HB2 PRO A 41 10.738 8.098 -9.437 1.00 1.94 H new ATOM 0 HB3 PRO A 41 11.546 7.471 -8.013 1.00 1.94 H new ATOM 0 HG2 PRO A 41 9.255 6.289 -9.566 1.00 2.05 H new ATOM 0 HG3 PRO A 41 10.656 5.486 -8.885 1.00 2.05 H new ATOM 0 HD2 PRO A 41 8.257 5.384 -7.641 1.00 1.62 H new ATOM 0 HD3 PRO A 41 9.744 5.436 -6.716 1.00 1.62 H new ATOM 614 N ALA A 42 7.501 9.027 -8.624 1.00 1.33 N ATOM 615 CA ALA A 42 6.606 9.873 -9.400 1.00 1.29 C ATOM 616 C ALA A 42 5.859 10.861 -8.510 1.00 1.14 C ATOM 617 O ALA A 42 5.294 11.844 -8.996 1.00 1.25 O ATOM 618 CB ALA A 42 5.623 9.015 -10.181 1.00 1.28 C ATOM 0 H ALA A 42 7.064 8.186 -8.246 1.00 1.33 H new ATOM 0 HA ALA A 42 7.211 10.450 -10.099 1.00 1.29 H new ATOM 0 HB1 ALA A 42 4.958 9.657 -10.758 1.00 1.28 H new ATOM 0 HB2 ALA A 42 6.170 8.359 -10.857 1.00 1.28 H new ATOM 0 HB3 ALA A 42 5.035 8.413 -9.488 1.00 1.28 H new ATOM 624 N GLY A 43 5.865 10.606 -7.209 1.00 0.93 N ATOM 625 CA GLY A 43 5.139 11.443 -6.286 1.00 0.86 C ATOM 626 C GLY A 43 3.852 10.789 -5.838 1.00 0.66 C ATOM 627 O GLY A 43 3.491 9.718 -6.326 1.00 0.67 O ATOM 0 H GLY A 43 6.364 9.828 -6.778 1.00 0.93 H new ATOM 0 HA2 GLY A 43 5.762 11.654 -5.417 1.00 0.86 H new ATOM 0 HA3 GLY A 43 4.917 12.400 -6.759 1.00 0.86 H new ATOM 631 N LEU A 44 3.161 11.425 -4.911 1.00 0.62 N ATOM 632 CA LEU A 44 1.911 10.884 -4.389 1.00 0.50 C ATOM 633 C LEU A 44 0.709 11.630 -4.950 1.00 0.54 C ATOM 634 O LEU A 44 0.693 12.862 -4.994 1.00 0.61 O ATOM 635 CB LEU A 44 1.882 10.959 -2.866 1.00 0.59 C ATOM 636 CG LEU A 44 2.987 10.183 -2.153 1.00 0.63 C ATOM 637 CD1 LEU A 44 3.022 10.542 -0.680 1.00 0.97 C ATOM 638 CD2 LEU A 44 2.778 8.686 -2.322 1.00 0.87 C ATOM 0 H LEU A 44 3.440 12.316 -4.501 1.00 0.62 H new ATOM 0 HA LEU A 44 1.856 9.841 -4.701 1.00 0.50 H new ATOM 0 HB2 LEU A 44 1.946 12.006 -2.569 1.00 0.59 H new ATOM 0 HB3 LEU A 44 0.918 10.588 -2.519 1.00 0.59 H new ATOM 0 HG LEU A 44 3.942 10.456 -2.601 1.00 0.63 H new ATOM 0 HD11 LEU A 44 3.815 9.980 -0.187 1.00 0.97 H new ATOM 0 HD12 LEU A 44 3.212 11.610 -0.570 1.00 0.97 H new ATOM 0 HD13 LEU A 44 2.064 10.295 -0.222 1.00 0.97 H new ATOM 0 HD21 LEU A 44 3.574 8.147 -1.808 1.00 0.87 H new ATOM 0 HD22 LEU A 44 1.815 8.403 -1.897 1.00 0.87 H new ATOM 0 HD23 LEU A 44 2.795 8.434 -3.382 1.00 0.87 H new ATOM 650 N PRO A 45 -0.300 10.877 -5.398 1.00 0.54 N ATOM 651 CA PRO A 45 -1.568 11.427 -5.872 1.00 0.61 C ATOM 652 C PRO A 45 -2.526 11.720 -4.726 1.00 0.56 C ATOM 653 O PRO A 45 -2.159 11.625 -3.556 1.00 0.51 O ATOM 654 CB PRO A 45 -2.125 10.298 -6.735 1.00 0.69 C ATOM 655 CG PRO A 45 -1.591 9.049 -6.121 1.00 0.64 C ATOM 656 CD PRO A 45 -0.273 9.410 -5.477 1.00 0.54 C ATOM 0 HA PRO A 45 -1.438 12.374 -6.397 1.00 0.61 H new ATOM 0 HB2 PRO A 45 -3.215 10.303 -6.737 1.00 0.69 H new ATOM 0 HB3 PRO A 45 -1.804 10.398 -7.772 1.00 0.69 H new ATOM 0 HG2 PRO A 45 -2.287 8.653 -5.382 1.00 0.64 H new ATOM 0 HG3 PRO A 45 -1.454 8.275 -6.876 1.00 0.64 H new ATOM 0 HD2 PRO A 45 -0.176 8.960 -4.489 1.00 0.54 H new ATOM 0 HD3 PRO A 45 0.570 9.059 -6.072 1.00 0.54 H new ATOM 664 N GLN A 46 -3.750 12.087 -5.065 1.00 0.62 N ATOM 665 CA GLN A 46 -4.795 12.241 -4.073 1.00 0.61 C ATOM 666 C GLN A 46 -5.681 10.998 -4.022 1.00 0.57 C ATOM 667 O GLN A 46 -5.732 10.219 -4.974 1.00 0.64 O ATOM 668 CB GLN A 46 -5.623 13.511 -4.337 1.00 0.79 C ATOM 669 CG GLN A 46 -5.970 13.795 -5.801 1.00 1.44 C ATOM 670 CD GLN A 46 -6.822 12.727 -6.463 1.00 1.70 C ATOM 671 OE1 GLN A 46 -6.189 11.853 -7.229 1.00 2.12 O flip ATOM 672 NE2 GLN A 46 -8.047 12.727 -6.339 1.00 1.82 N flip ATOM 0 H GLN A 46 -4.043 12.284 -6.022 1.00 0.62 H new ATOM 0 HA GLN A 46 -4.324 12.354 -3.097 1.00 0.61 H new ATOM 0 HB2 GLN A 46 -6.552 13.439 -3.772 1.00 0.79 H new ATOM 0 HB3 GLN A 46 -5.075 14.366 -3.942 1.00 0.79 H new ATOM 0 HG2 GLN A 46 -6.495 14.749 -5.859 1.00 1.44 H new ATOM 0 HG3 GLN A 46 -5.044 13.906 -6.366 1.00 1.44 H new ATOM 0 HE21 GLN A 46 -8.499 13.417 -5.739 1.00 1.82 H new ATOM 0 HE22 GLN A 46 -8.610 12.037 -6.836 1.00 1.82 H new ATOM 681 N GLY A 47 -6.349 10.804 -2.898 1.00 0.57 N ATOM 682 CA GLY A 47 -7.230 9.663 -2.746 1.00 0.60 C ATOM 683 C GLY A 47 -6.592 8.570 -1.918 1.00 0.55 C ATOM 684 O GLY A 47 -7.051 7.432 -1.914 1.00 0.63 O ATOM 0 H GLY A 47 -6.298 11.417 -2.084 1.00 0.57 H new ATOM 0 HA2 GLY A 47 -8.160 9.981 -2.274 1.00 0.60 H new ATOM 0 HA3 GLY A 47 -7.490 9.270 -3.729 1.00 0.60 H new ATOM 688 N LEU A 48 -5.515 8.924 -1.233 1.00 0.47 N ATOM 689 CA LEU A 48 -4.794 7.993 -0.384 1.00 0.49 C ATOM 690 C LEU A 48 -4.612 8.559 1.023 1.00 0.38 C ATOM 691 O LEU A 48 -3.528 8.475 1.600 1.00 0.47 O ATOM 692 CB LEU A 48 -3.430 7.675 -1.010 1.00 0.64 C ATOM 693 CG LEU A 48 -2.716 8.837 -1.725 1.00 0.64 C ATOM 694 CD1 LEU A 48 -2.462 10.019 -0.800 1.00 0.59 C ATOM 695 CD2 LEU A 48 -1.404 8.354 -2.308 1.00 1.06 C ATOM 0 H LEU A 48 -5.118 9.864 -1.251 1.00 0.47 H new ATOM 0 HA LEU A 48 -5.377 7.076 -0.302 1.00 0.49 H new ATOM 0 HB2 LEU A 48 -2.773 7.302 -0.225 1.00 0.64 H new ATOM 0 HB3 LEU A 48 -3.564 6.864 -1.726 1.00 0.64 H new ATOM 0 HG LEU A 48 -3.376 9.181 -2.521 1.00 0.64 H new ATOM 0 HD11 LEU A 48 -1.957 10.811 -1.352 1.00 0.59 H new ATOM 0 HD12 LEU A 48 -3.412 10.392 -0.417 1.00 0.59 H new ATOM 0 HD13 LEU A 48 -1.835 9.701 0.033 1.00 0.59 H new ATOM 0 HD21 LEU A 48 -0.904 9.181 -2.812 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -0.767 7.978 -1.508 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -1.596 7.555 -3.024 1.00 1.06 H new ATOM 707 N LYS A 49 -5.678 9.096 1.597 1.00 0.32 N ATOM 708 CA LYS A 49 -5.569 9.776 2.882 1.00 0.34 C ATOM 709 C LYS A 49 -5.914 8.826 4.014 1.00 0.29 C ATOM 710 O LYS A 49 -6.504 7.771 3.789 1.00 0.27 O ATOM 711 CB LYS A 49 -6.508 10.983 2.947 1.00 0.48 C ATOM 712 CG LYS A 49 -7.916 10.627 3.406 1.00 1.15 C ATOM 713 CD LYS A 49 -8.846 11.820 3.376 1.00 1.58 C ATOM 714 CE LYS A 49 -9.170 12.234 1.950 1.00 2.11 C ATOM 715 NZ LYS A 49 -9.870 11.152 1.203 1.00 3.00 N ATOM 0 H LYS A 49 -6.618 9.076 1.201 1.00 0.32 H new ATOM 0 HA LYS A 49 -4.539 10.118 2.987 1.00 0.34 H new ATOM 0 HB2 LYS A 49 -6.088 11.725 3.627 1.00 0.48 H new ATOM 0 HB3 LYS A 49 -6.561 11.447 1.962 1.00 0.48 H new ATOM 0 HG2 LYS A 49 -8.317 9.840 2.767 1.00 1.15 H new ATOM 0 HG3 LYS A 49 -7.876 10.225 4.419 1.00 1.15 H new ATOM 0 HD2 LYS A 49 -9.768 11.578 3.905 1.00 1.58 H new ATOM 0 HD3 LYS A 49 -8.386 12.655 3.904 1.00 1.58 H new ATOM 0 HE2 LYS A 49 -9.794 13.128 1.964 1.00 2.11 H new ATOM 0 HE3 LYS A 49 -8.249 12.497 1.430 1.00 2.11 H new ATOM 0 HZ1 LYS A 49 -10.324 11.552 0.357 1.00 3.00 H new ATOM 0 HZ2 LYS A 49 -9.182 10.427 0.916 1.00 3.00 H new ATOM 0 HZ3 LYS A 49 -10.593 10.721 1.813 1.00 3.00 H new ATOM 729 N ALA A 50 -5.548 9.218 5.224 1.00 0.31 N ATOM 730 CA ALA A 50 -5.870 8.454 6.415 1.00 0.30 C ATOM 731 C ALA A 50 -7.369 8.190 6.492 1.00 0.29 C ATOM 732 O ALA A 50 -8.151 9.083 6.824 1.00 0.35 O ATOM 733 CB ALA A 50 -5.407 9.211 7.645 1.00 0.37 C ATOM 0 H ALA A 50 -5.021 10.072 5.406 1.00 0.31 H new ATOM 0 HA ALA A 50 -5.356 7.494 6.369 1.00 0.30 H new ATOM 0 HB1 ALA A 50 -5.649 8.636 8.539 1.00 0.37 H new ATOM 0 HB2 ALA A 50 -4.329 9.364 7.594 1.00 0.37 H new ATOM 0 HB3 ALA A 50 -5.909 10.177 7.688 1.00 0.37 H new ATOM 739 N GLY A 51 -7.757 6.969 6.160 1.00 0.27 N ATOM 740 CA GLY A 51 -9.154 6.613 6.154 1.00 0.30 C ATOM 741 C GLY A 51 -9.599 6.026 4.828 1.00 0.29 C ATOM 742 O GLY A 51 -10.608 5.322 4.769 1.00 0.38 O ATOM 0 H GLY A 51 -7.123 6.216 5.893 1.00 0.27 H new ATOM 0 HA2 GLY A 51 -9.345 5.892 6.949 1.00 0.30 H new ATOM 0 HA3 GLY A 51 -9.752 7.497 6.375 1.00 0.30 H new ATOM 746 N ASP A 52 -8.845 6.294 3.767 1.00 0.24 N ATOM 747 CA ASP A 52 -9.194 5.784 2.448 1.00 0.25 C ATOM 748 C ASP A 52 -8.758 4.344 2.299 1.00 0.24 C ATOM 749 O ASP A 52 -7.742 3.933 2.854 1.00 0.28 O ATOM 750 CB ASP A 52 -8.538 6.587 1.323 1.00 0.28 C ATOM 751 CG ASP A 52 -9.137 7.970 1.117 1.00 0.38 C ATOM 752 OD1 ASP A 52 -10.377 8.098 1.112 1.00 0.53 O ATOM 753 OD2 ASP A 52 -8.365 8.941 0.944 1.00 0.48 O ATOM 0 H ASP A 52 -7.995 6.857 3.795 1.00 0.24 H new ATOM 0 HA ASP A 52 -10.277 5.872 2.367 1.00 0.25 H new ATOM 0 HB2 ASP A 52 -7.475 6.692 1.538 1.00 0.28 H new ATOM 0 HB3 ASP A 52 -8.621 6.024 0.393 1.00 0.28 H new ATOM 758 N ARG A 53 -9.526 3.578 1.558 1.00 0.27 N ATOM 759 CA ARG A 53 -9.134 2.233 1.212 1.00 0.31 C ATOM 760 C ARG A 53 -8.624 2.210 -0.217 1.00 0.31 C ATOM 761 O ARG A 53 -9.329 2.603 -1.145 1.00 0.50 O ATOM 762 CB ARG A 53 -10.306 1.295 1.391 1.00 0.45 C ATOM 763 CG ARG A 53 -9.902 -0.162 1.409 1.00 0.75 C ATOM 764 CD ARG A 53 -11.046 -1.044 1.854 1.00 1.03 C ATOM 765 NE ARG A 53 -11.253 -0.997 3.299 1.00 1.87 N ATOM 766 CZ ARG A 53 -12.310 -0.441 3.885 1.00 2.33 C ATOM 767 NH1 ARG A 53 -13.229 0.185 3.155 1.00 2.43 N ATOM 768 NH2 ARG A 53 -12.437 -0.500 5.204 1.00 3.26 N ATOM 0 H ARG A 53 -10.429 3.866 1.182 1.00 0.27 H new ATOM 0 HA ARG A 53 -8.332 1.899 1.870 1.00 0.31 H new ATOM 0 HB2 ARG A 53 -10.817 1.536 2.323 1.00 0.45 H new ATOM 0 HB3 ARG A 53 -11.021 1.458 0.584 1.00 0.45 H new ATOM 0 HG2 ARG A 53 -9.574 -0.463 0.414 1.00 0.75 H new ATOM 0 HG3 ARG A 53 -9.053 -0.298 2.079 1.00 0.75 H new ATOM 0 HD2 ARG A 53 -11.960 -0.733 1.348 1.00 1.03 H new ATOM 0 HD3 ARG A 53 -10.848 -2.072 1.551 1.00 1.03 H new ATOM 0 HE ARG A 53 -10.542 -1.417 3.897 1.00 1.87 H new ATOM 0 HH11 ARG A 53 -13.125 0.240 2.142 1.00 2.43 H new ATOM 0 HH12 ARG A 53 -14.038 0.610 3.608 1.00 2.43 H new ATOM 0 HH21 ARG A 53 -11.726 -0.970 5.764 1.00 3.26 H new ATOM 0 HH22 ARG A 53 -13.246 -0.075 5.658 1.00 3.26 H new ATOM 782 N VAL A 54 -7.396 1.760 -0.390 1.00 0.19 N ATOM 783 CA VAL A 54 -6.738 1.845 -1.676 1.00 0.19 C ATOM 784 C VAL A 54 -6.179 0.497 -2.115 1.00 0.15 C ATOM 785 O VAL A 54 -5.893 -0.378 -1.291 1.00 0.19 O ATOM 786 CB VAL A 54 -5.601 2.884 -1.636 1.00 0.23 C ATOM 787 CG1 VAL A 54 -6.166 4.289 -1.499 1.00 0.30 C ATOM 788 CG2 VAL A 54 -4.654 2.579 -0.487 1.00 0.25 C ATOM 0 H VAL A 54 -6.835 1.332 0.346 1.00 0.19 H new ATOM 0 HA VAL A 54 -7.490 2.156 -2.401 1.00 0.19 H new ATOM 0 HB VAL A 54 -5.046 2.828 -2.572 1.00 0.23 H new ATOM 0 HG11 VAL A 54 -5.348 5.009 -1.472 1.00 0.30 H new ATOM 0 HG12 VAL A 54 -6.813 4.506 -2.349 1.00 0.30 H new ATOM 0 HG13 VAL A 54 -6.743 4.361 -0.577 1.00 0.30 H new ATOM 0 HG21 VAL A 54 -3.854 3.319 -0.468 1.00 0.25 H new ATOM 0 HG22 VAL A 54 -5.202 2.613 0.455 1.00 0.25 H new ATOM 0 HG23 VAL A 54 -4.226 1.586 -0.622 1.00 0.25 H new ATOM 798 N ALA A 55 -6.070 0.331 -3.421 1.00 0.14 N ATOM 799 CA ALA A 55 -5.441 -0.834 -4.014 1.00 0.13 C ATOM 800 C ALA A 55 -4.119 -0.409 -4.629 1.00 0.13 C ATOM 801 O ALA A 55 -4.088 0.442 -5.520 1.00 0.16 O ATOM 802 CB ALA A 55 -6.350 -1.456 -5.061 1.00 0.15 C ATOM 0 H ALA A 55 -6.418 1.005 -4.103 1.00 0.14 H new ATOM 0 HA ALA A 55 -5.261 -1.588 -3.247 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -5.861 -2.328 -5.495 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -7.288 -1.759 -4.595 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.554 -0.727 -5.845 1.00 0.15 H new ATOM 808 N PHE A 56 -3.032 -0.976 -4.144 1.00 0.16 N ATOM 809 CA PHE A 56 -1.712 -0.519 -4.536 1.00 0.16 C ATOM 810 C PHE A 56 -0.775 -1.689 -4.774 1.00 0.15 C ATOM 811 O PHE A 56 -1.175 -2.846 -4.669 1.00 0.17 O ATOM 812 CB PHE A 56 -1.142 0.396 -3.444 1.00 0.19 C ATOM 813 CG PHE A 56 -1.043 -0.236 -2.077 1.00 0.21 C ATOM 814 CD1 PHE A 56 -2.107 -0.175 -1.187 1.00 0.26 C ATOM 815 CD2 PHE A 56 0.110 -0.900 -1.685 1.00 0.27 C ATOM 816 CE1 PHE A 56 -2.020 -0.761 0.063 1.00 0.34 C ATOM 817 CE2 PHE A 56 0.201 -1.486 -0.435 1.00 0.33 C ATOM 818 CZ PHE A 56 -0.856 -1.384 0.452 1.00 0.36 C ATOM 0 H PHE A 56 -3.035 -1.751 -3.481 1.00 0.16 H new ATOM 0 HA PHE A 56 -1.801 0.035 -5.470 1.00 0.16 H new ATOM 0 HB2 PHE A 56 -0.149 0.727 -3.749 1.00 0.19 H new ATOM 0 HB3 PHE A 56 -1.767 1.286 -3.373 1.00 0.19 H new ATOM 0 HD1 PHE A 56 -3.014 0.336 -1.474 1.00 0.26 H new ATOM 0 HD2 PHE A 56 0.947 -0.960 -2.364 1.00 0.27 H new ATOM 0 HE1 PHE A 56 -2.866 -0.730 0.734 1.00 0.34 H new ATOM 0 HE2 PHE A 56 1.095 -2.022 -0.152 1.00 0.33 H new ATOM 0 HZ PHE A 56 -0.768 -1.793 1.448 1.00 0.36 H new ATOM 828 N SER A 57 0.462 -1.386 -5.129 1.00 0.23 N ATOM 829 CA SER A 57 1.504 -2.381 -5.142 1.00 0.27 C ATOM 830 C SER A 57 2.740 -1.770 -4.503 1.00 0.30 C ATOM 831 O SER A 57 2.710 -0.605 -4.086 1.00 0.51 O ATOM 832 CB SER A 57 1.774 -2.847 -6.580 1.00 0.37 C ATOM 833 OG SER A 57 2.723 -3.898 -6.624 1.00 1.08 O ATOM 0 H SER A 57 0.763 -0.453 -5.412 1.00 0.23 H new ATOM 0 HA SER A 57 1.207 -3.263 -4.575 1.00 0.27 H new ATOM 0 HB2 SER A 57 0.841 -3.180 -7.035 1.00 0.37 H new ATOM 0 HB3 SER A 57 2.135 -2.006 -7.173 1.00 0.37 H new ATOM 0 HG SER A 57 2.447 -4.560 -7.291 1.00 1.08 H new ATOM 839 N PHE A 58 3.820 -2.520 -4.453 1.00 0.21 N ATOM 840 CA PHE A 58 5.054 -2.044 -3.858 1.00 0.23 C ATOM 841 C PHE A 58 6.169 -3.035 -4.127 1.00 0.20 C ATOM 842 O PHE A 58 5.914 -4.218 -4.346 1.00 0.23 O ATOM 843 CB PHE A 58 4.897 -1.840 -2.347 1.00 0.29 C ATOM 844 CG PHE A 58 4.734 -3.121 -1.573 1.00 0.30 C ATOM 845 CD1 PHE A 58 3.506 -3.760 -1.518 1.00 0.33 C ATOM 846 CD2 PHE A 58 5.807 -3.677 -0.896 1.00 0.36 C ATOM 847 CE1 PHE A 58 3.352 -4.932 -0.801 1.00 0.37 C ATOM 848 CE2 PHE A 58 5.659 -4.847 -0.177 1.00 0.41 C ATOM 849 CZ PHE A 58 4.437 -5.496 -0.163 1.00 0.40 C ATOM 0 H PHE A 58 3.870 -3.470 -4.820 1.00 0.21 H new ATOM 0 HA PHE A 58 5.301 -1.083 -4.309 1.00 0.23 H new ATOM 0 HB2 PHE A 58 5.770 -1.307 -1.969 1.00 0.29 H new ATOM 0 HB3 PHE A 58 4.031 -1.204 -2.164 1.00 0.29 H new ATOM 0 HD1 PHE A 58 2.660 -3.338 -2.041 1.00 0.33 H new ATOM 0 HD2 PHE A 58 6.770 -3.190 -0.931 1.00 0.36 H new ATOM 0 HE1 PHE A 58 2.383 -5.405 -0.741 1.00 0.37 H new ATOM 0 HE2 PHE A 58 6.495 -5.254 0.373 1.00 0.41 H new ATOM 0 HZ PHE A 58 4.333 -6.443 0.347 1.00 0.40 H new ATOM 859 N ARG A 59 7.395 -2.562 -4.109 1.00 0.23 N ATOM 860 CA ARG A 59 8.530 -3.438 -4.320 1.00 0.29 C ATOM 861 C ARG A 59 9.284 -3.626 -3.023 1.00 0.38 C ATOM 862 O ARG A 59 9.305 -2.730 -2.178 1.00 0.53 O ATOM 863 CB ARG A 59 9.499 -2.859 -5.346 1.00 0.42 C ATOM 864 CG ARG A 59 8.844 -2.253 -6.570 1.00 0.59 C ATOM 865 CD ARG A 59 9.881 -1.555 -7.430 1.00 0.63 C ATOM 866 NE ARG A 59 10.839 -0.808 -6.604 1.00 1.59 N ATOM 867 CZ ARG A 59 11.084 0.496 -6.717 1.00 2.06 C ATOM 868 NH1 ARG A 59 10.472 1.213 -7.650 1.00 1.94 N ATOM 869 NH2 ARG A 59 11.947 1.079 -5.893 1.00 3.07 N ATOM 0 H ARG A 59 7.633 -1.583 -3.952 1.00 0.23 H new ATOM 0 HA ARG A 59 8.142 -4.389 -4.686 1.00 0.29 H new ATOM 0 HB2 ARG A 59 10.106 -2.095 -4.860 1.00 0.42 H new ATOM 0 HB3 ARG A 59 10.178 -3.648 -5.668 1.00 0.42 H new ATOM 0 HG2 ARG A 59 8.347 -3.032 -7.148 1.00 0.59 H new ATOM 0 HG3 ARG A 59 8.076 -1.542 -6.266 1.00 0.59 H new ATOM 0 HD2 ARG A 59 10.413 -2.291 -8.033 1.00 0.63 H new ATOM 0 HD3 ARG A 59 9.385 -0.874 -8.122 1.00 0.63 H new ATOM 0 HE ARG A 59 11.354 -1.326 -5.892 1.00 1.59 H new ATOM 0 HH11 ARG A 59 9.811 0.766 -8.285 1.00 1.94 H new ATOM 0 HH12 ARG A 59 10.663 2.212 -7.733 1.00 1.94 H new ATOM 0 HH21 ARG A 59 12.420 0.528 -5.176 1.00 3.07 H new ATOM 0 HH22 ARG A 59 12.137 2.078 -5.977 1.00 3.07 H new ATOM 883 N LEU A 60 9.890 -4.786 -2.865 1.00 0.37 N ATOM 884 CA LEU A 60 10.867 -4.974 -1.817 1.00 0.46 C ATOM 885 C LEU A 60 12.247 -4.731 -2.383 1.00 0.59 C ATOM 886 O LEU A 60 12.777 -5.545 -3.143 1.00 0.71 O ATOM 887 CB LEU A 60 10.790 -6.366 -1.200 1.00 0.53 C ATOM 888 CG LEU A 60 9.881 -6.486 0.020 1.00 0.57 C ATOM 889 CD1 LEU A 60 9.936 -7.896 0.580 1.00 1.04 C ATOM 890 CD2 LEU A 60 10.290 -5.478 1.084 1.00 0.83 C ATOM 0 H LEU A 60 9.723 -5.607 -3.447 1.00 0.37 H new ATOM 0 HA LEU A 60 10.653 -4.261 -1.021 1.00 0.46 H new ATOM 0 HB2 LEU A 60 10.444 -7.065 -1.961 1.00 0.53 H new ATOM 0 HB3 LEU A 60 11.796 -6.676 -0.916 1.00 0.53 H new ATOM 0 HG LEU A 60 8.857 -6.273 -0.286 1.00 0.57 H new ATOM 0 HD11 LEU A 60 9.283 -7.968 1.450 1.00 1.04 H new ATOM 0 HD12 LEU A 60 9.606 -8.603 -0.181 1.00 1.04 H new ATOM 0 HD13 LEU A 60 10.959 -8.131 0.874 1.00 1.04 H new ATOM 0 HD21 LEU A 60 9.633 -5.575 1.948 1.00 0.83 H new ATOM 0 HD22 LEU A 60 11.320 -5.667 1.388 1.00 0.83 H new ATOM 0 HD23 LEU A 60 10.211 -4.469 0.679 1.00 0.83 H new ATOM 902 N ASP A 61 12.805 -3.593 -2.036 1.00 0.69 N ATOM 903 CA ASP A 61 14.117 -3.217 -2.519 1.00 0.92 C ATOM 904 C ASP A 61 15.163 -3.985 -1.726 1.00 1.02 C ATOM 905 O ASP A 61 14.880 -4.457 -0.622 1.00 0.96 O ATOM 906 CB ASP A 61 14.339 -1.704 -2.402 1.00 1.08 C ATOM 907 CG ASP A 61 13.252 -0.894 -3.087 1.00 1.45 C ATOM 908 OD1 ASP A 61 13.238 -0.833 -4.338 1.00 1.87 O ATOM 909 OD2 ASP A 61 12.411 -0.306 -2.380 1.00 1.77 O ATOM 0 H ASP A 61 12.369 -2.908 -1.418 1.00 0.69 H new ATOM 0 HA ASP A 61 14.201 -3.469 -3.576 1.00 0.92 H new ATOM 0 HB2 ASP A 61 14.382 -1.428 -1.348 1.00 1.08 H new ATOM 0 HB3 ASP A 61 15.305 -1.449 -2.838 1.00 1.08 H new ATOM 914 N PRO A 62 16.386 -4.108 -2.257 1.00 1.24 N ATOM 915 CA PRO A 62 17.415 -5.000 -1.708 1.00 1.37 C ATOM 916 C PRO A 62 17.925 -4.584 -0.326 1.00 1.40 C ATOM 917 O PRO A 62 18.807 -5.227 0.238 1.00 1.57 O ATOM 918 CB PRO A 62 18.549 -4.932 -2.741 1.00 1.62 C ATOM 919 CG PRO A 62 17.941 -4.307 -3.952 1.00 1.62 C ATOM 920 CD PRO A 62 16.872 -3.392 -3.439 1.00 1.42 C ATOM 0 HA PRO A 62 17.013 -6.001 -1.552 1.00 1.37 H new ATOM 0 HB2 PRO A 62 19.384 -4.339 -2.370 1.00 1.62 H new ATOM 0 HB3 PRO A 62 18.938 -5.925 -2.964 1.00 1.62 H new ATOM 0 HG2 PRO A 62 18.687 -3.756 -4.525 1.00 1.62 H new ATOM 0 HG3 PRO A 62 17.524 -5.064 -4.616 1.00 1.62 H new ATOM 0 HD2 PRO A 62 17.267 -2.408 -3.184 1.00 1.42 H new ATOM 0 HD3 PRO A 62 16.082 -3.238 -4.174 1.00 1.42 H new ATOM 928 N HIS A 63 17.373 -3.513 0.214 1.00 1.30 N ATOM 929 CA HIS A 63 17.728 -3.060 1.548 1.00 1.38 C ATOM 930 C HIS A 63 16.651 -3.441 2.547 1.00 1.28 C ATOM 931 O HIS A 63 16.726 -3.092 3.724 1.00 1.42 O ATOM 932 CB HIS A 63 17.905 -1.550 1.563 1.00 1.49 C ATOM 933 CG HIS A 63 19.320 -1.101 1.404 1.00 1.71 C ATOM 934 ND1 HIS A 63 20.060 -0.570 2.437 1.00 2.10 N ATOM 935 CD2 HIS A 63 20.129 -1.088 0.320 1.00 1.99 C ATOM 936 CE1 HIS A 63 21.260 -0.250 1.995 1.00 2.43 C ATOM 937 NE2 HIS A 63 21.327 -0.555 0.714 1.00 2.36 N ATOM 0 H HIS A 63 16.673 -2.937 -0.253 1.00 1.30 H new ATOM 0 HA HIS A 63 18.665 -3.541 1.828 1.00 1.38 H new ATOM 0 HB2 HIS A 63 17.305 -1.117 0.763 1.00 1.49 H new ATOM 0 HB3 HIS A 63 17.514 -1.158 2.502 1.00 1.49 H new ATOM 0 HD2 HIS A 63 19.877 -1.434 -0.672 1.00 1.99 H new ATOM 0 HE1 HIS A 63 22.054 0.188 2.582 1.00 2.43 H new ATOM 0 HE2 HIS A 63 22.140 -0.416 0.114 1.00 2.36 H new ATOM 946 N GLY A 64 15.642 -4.145 2.065 1.00 1.08 N ATOM 947 CA GLY A 64 14.503 -4.461 2.898 1.00 1.04 C ATOM 948 C GLY A 64 13.562 -3.282 2.967 1.00 0.92 C ATOM 949 O GLY A 64 12.942 -3.019 3.996 1.00 1.01 O ATOM 0 H GLY A 64 15.591 -4.504 1.112 1.00 1.08 H new ATOM 0 HA2 GLY A 64 13.980 -5.329 2.497 1.00 1.04 H new ATOM 0 HA3 GLY A 64 14.839 -4.726 3.900 1.00 1.04 H new ATOM 953 N MET A 65 13.488 -2.557 1.862 1.00 0.80 N ATOM 954 CA MET A 65 12.674 -1.355 1.776 1.00 0.75 C ATOM 955 C MET A 65 11.332 -1.675 1.159 1.00 0.57 C ATOM 956 O MET A 65 11.231 -2.554 0.303 1.00 0.53 O ATOM 957 CB MET A 65 13.383 -0.288 0.941 1.00 0.88 C ATOM 958 CG MET A 65 14.652 0.238 1.581 1.00 1.22 C ATOM 959 SD MET A 65 14.333 1.201 3.072 1.00 1.93 S ATOM 960 CE MET A 65 13.383 2.557 2.388 1.00 2.74 C ATOM 0 H MET A 65 13.988 -2.784 1.003 1.00 0.80 H new ATOM 0 HA MET A 65 12.521 -0.971 2.785 1.00 0.75 H new ATOM 0 HB2 MET A 65 13.625 -0.705 -0.037 1.00 0.88 H new ATOM 0 HB3 MET A 65 12.699 0.544 0.773 1.00 0.88 H new ATOM 0 HG2 MET A 65 15.304 -0.600 1.827 1.00 1.22 H new ATOM 0 HG3 MET A 65 15.187 0.857 0.861 1.00 1.22 H new ATOM 0 HE1 MET A 65 13.481 3.431 3.032 1.00 2.74 H new ATOM 0 HE2 MET A 65 13.756 2.797 1.392 1.00 2.74 H new ATOM 0 HE3 MET A 65 12.334 2.270 2.323 1.00 2.74 H new ATOM 970 N ALA A 66 10.313 -0.955 1.586 1.00 0.52 N ATOM 971 CA ALA A 66 8.974 -1.150 1.073 1.00 0.43 C ATOM 972 C ALA A 66 8.515 0.135 0.419 1.00 0.36 C ATOM 973 O ALA A 66 8.070 1.074 1.088 1.00 0.42 O ATOM 974 CB ALA A 66 8.025 -1.571 2.184 1.00 0.54 C ATOM 0 H ALA A 66 10.390 -0.224 2.293 1.00 0.52 H new ATOM 0 HA ALA A 66 8.976 -1.951 0.334 1.00 0.43 H new ATOM 0 HB1 ALA A 66 7.025 -1.712 1.774 1.00 0.54 H new ATOM 0 HB2 ALA A 66 8.372 -2.506 2.624 1.00 0.54 H new ATOM 0 HB3 ALA A 66 7.997 -0.797 2.951 1.00 0.54 H new ATOM 980 N THR A 67 8.655 0.189 -0.886 1.00 0.30 N ATOM 981 CA THR A 67 8.399 1.411 -1.609 1.00 0.30 C ATOM 982 C THR A 67 7.144 1.292 -2.459 1.00 0.25 C ATOM 983 O THR A 67 7.024 0.388 -3.291 1.00 0.26 O ATOM 984 CB THR A 67 9.606 1.785 -2.486 1.00 0.36 C ATOM 985 OG1 THR A 67 10.814 1.614 -1.729 1.00 0.71 O ATOM 986 CG2 THR A 67 9.506 3.229 -2.943 1.00 0.66 C ATOM 0 H THR A 67 8.944 -0.598 -1.467 1.00 0.30 H new ATOM 0 HA THR A 67 8.240 2.204 -0.879 1.00 0.30 H new ATOM 0 HB THR A 67 9.616 1.137 -3.362 1.00 0.36 H new ATOM 0 HG1 THR A 67 11.370 0.926 -2.151 1.00 0.71 H new ATOM 0 HG21 THR A 67 10.369 3.475 -3.562 1.00 0.66 H new ATOM 0 HG22 THR A 67 8.593 3.365 -3.522 1.00 0.66 H new ATOM 0 HG23 THR A 67 9.485 3.885 -2.073 1.00 0.66 H new ATOM 994 N LEU A 68 6.214 2.208 -2.226 1.00 0.24 N ATOM 995 CA LEU A 68 4.945 2.236 -2.933 1.00 0.23 C ATOM 996 C LEU A 68 5.179 2.524 -4.409 1.00 0.22 C ATOM 997 O LEU A 68 5.996 3.372 -4.759 1.00 0.34 O ATOM 998 CB LEU A 68 4.047 3.310 -2.315 1.00 0.27 C ATOM 999 CG LEU A 68 2.653 3.455 -2.917 1.00 0.56 C ATOM 1000 CD1 LEU A 68 1.836 2.196 -2.682 1.00 1.18 C ATOM 1001 CD2 LEU A 68 1.960 4.668 -2.316 1.00 1.09 C ATOM 0 H LEU A 68 6.321 2.954 -1.539 1.00 0.24 H new ATOM 0 HA LEU A 68 4.455 1.266 -2.845 1.00 0.23 H new ATOM 0 HB2 LEU A 68 3.940 3.096 -1.252 1.00 0.27 H new ATOM 0 HB3 LEU A 68 4.556 4.270 -2.397 1.00 0.27 H new ATOM 0 HG LEU A 68 2.744 3.599 -3.994 1.00 0.56 H new ATOM 0 HD11 LEU A 68 0.845 2.319 -3.119 1.00 1.18 H new ATOM 0 HD12 LEU A 68 2.335 1.346 -3.148 1.00 1.18 H new ATOM 0 HD13 LEU A 68 1.741 2.018 -1.611 1.00 1.18 H new ATOM 0 HD21 LEU A 68 0.964 4.769 -2.748 1.00 1.09 H new ATOM 0 HD22 LEU A 68 1.876 4.542 -1.237 1.00 1.09 H new ATOM 0 HD23 LEU A 68 2.542 5.564 -2.532 1.00 1.09 H new ATOM 1013 N VAL A 69 4.483 1.805 -5.271 1.00 0.21 N ATOM 1014 CA VAL A 69 4.647 1.979 -6.697 1.00 0.23 C ATOM 1015 C VAL A 69 3.482 2.749 -7.311 1.00 0.23 C ATOM 1016 O VAL A 69 3.668 3.792 -7.933 1.00 0.30 O ATOM 1017 CB VAL A 69 4.807 0.619 -7.397 1.00 0.29 C ATOM 1018 CG1 VAL A 69 6.157 0.005 -7.069 1.00 1.01 C ATOM 1019 CG2 VAL A 69 3.710 -0.334 -7.016 1.00 0.98 C ATOM 0 H VAL A 69 3.800 1.096 -5.005 1.00 0.21 H new ATOM 0 HA VAL A 69 5.554 2.565 -6.848 1.00 0.23 H new ATOM 0 HB VAL A 69 4.744 0.798 -8.470 1.00 0.29 H new ATOM 0 HG11 VAL A 69 6.252 -0.957 -7.573 1.00 1.01 H new ATOM 0 HG12 VAL A 69 6.951 0.671 -7.406 1.00 1.01 H new ATOM 0 HG13 VAL A 69 6.238 -0.141 -5.992 1.00 1.01 H new ATOM 0 HG21 VAL A 69 3.858 -1.283 -7.531 1.00 0.98 H new ATOM 0 HG22 VAL A 69 3.729 -0.499 -5.939 1.00 0.98 H new ATOM 0 HG23 VAL A 69 2.746 0.088 -7.302 1.00 0.98 H new ATOM 1029 N THR A 70 2.289 2.224 -7.119 1.00 0.19 N ATOM 1030 CA THR A 70 1.074 2.804 -7.655 1.00 0.21 C ATOM 1031 C THR A 70 -0.055 2.574 -6.668 1.00 0.22 C ATOM 1032 O THR A 70 -0.077 1.546 -5.995 1.00 0.32 O ATOM 1033 CB THR A 70 0.695 2.172 -9.013 1.00 0.28 C ATOM 1034 OG1 THR A 70 0.809 0.742 -8.939 1.00 0.42 O ATOM 1035 CG2 THR A 70 1.574 2.699 -10.139 1.00 0.37 C ATOM 0 H THR A 70 2.134 1.372 -6.580 1.00 0.19 H new ATOM 0 HA THR A 70 1.241 3.870 -7.812 1.00 0.21 H new ATOM 0 HB THR A 70 -0.337 2.447 -9.231 1.00 0.28 H new ATOM 0 HG1 THR A 70 0.565 0.349 -9.803 1.00 0.42 H new ATOM 0 HG21 THR A 70 1.279 2.233 -11.079 1.00 0.37 H new ATOM 0 HG22 THR A 70 1.456 3.780 -10.217 1.00 0.37 H new ATOM 0 HG23 THR A 70 2.617 2.462 -9.928 1.00 0.37 H new ATOM 1043 N VAL A 71 -0.977 3.519 -6.569 1.00 0.20 N ATOM 1044 CA VAL A 71 -2.088 3.392 -5.639 1.00 0.20 C ATOM 1045 C VAL A 71 -3.365 3.955 -6.255 1.00 0.20 C ATOM 1046 O VAL A 71 -3.341 4.986 -6.929 1.00 0.25 O ATOM 1047 CB VAL A 71 -1.783 4.101 -4.297 1.00 0.24 C ATOM 1048 CG1 VAL A 71 -1.780 5.610 -4.457 1.00 0.32 C ATOM 1049 CG2 VAL A 71 -2.770 3.683 -3.222 1.00 0.24 C ATOM 0 H VAL A 71 -0.978 4.378 -7.118 1.00 0.20 H new ATOM 0 HA VAL A 71 -2.232 2.331 -5.434 1.00 0.20 H new ATOM 0 HB VAL A 71 -0.785 3.793 -3.985 1.00 0.24 H new ATOM 0 HG11 VAL A 71 -1.563 6.077 -3.497 1.00 0.32 H new ATOM 0 HG12 VAL A 71 -1.018 5.898 -5.181 1.00 0.32 H new ATOM 0 HG13 VAL A 71 -2.757 5.941 -4.808 1.00 0.32 H new ATOM 0 HG21 VAL A 71 -2.532 4.196 -2.290 1.00 0.24 H new ATOM 0 HG22 VAL A 71 -3.781 3.947 -3.534 1.00 0.24 H new ATOM 0 HG23 VAL A 71 -2.707 2.606 -3.069 1.00 0.24 H new ATOM 1059 N ALA A 72 -4.467 3.251 -6.061 1.00 0.23 N ATOM 1060 CA ALA A 72 -5.755 3.695 -6.567 1.00 0.27 C ATOM 1061 C ALA A 72 -6.844 3.488 -5.522 1.00 0.26 C ATOM 1062 O ALA A 72 -6.866 2.461 -4.845 1.00 0.24 O ATOM 1063 CB ALA A 72 -6.099 2.953 -7.851 1.00 0.29 C ATOM 0 H ALA A 72 -4.496 2.366 -5.555 1.00 0.23 H new ATOM 0 HA ALA A 72 -5.692 4.761 -6.786 1.00 0.27 H new ATOM 0 HB1 ALA A 72 -7.066 3.294 -8.220 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -5.334 3.150 -8.602 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -6.144 1.882 -7.652 1.00 0.29 H new ATOM 1069 N PRO A 73 -7.747 4.467 -5.366 1.00 0.37 N ATOM 1070 CA PRO A 73 -8.867 4.369 -4.427 1.00 0.42 C ATOM 1071 C PRO A 73 -9.793 3.206 -4.772 1.00 0.40 C ATOM 1072 O PRO A 73 -10.267 3.092 -5.904 1.00 0.52 O ATOM 1073 CB PRO A 73 -9.596 5.708 -4.584 1.00 0.59 C ATOM 1074 CG PRO A 73 -9.153 6.238 -5.906 1.00 0.81 C ATOM 1075 CD PRO A 73 -7.749 5.747 -6.093 1.00 0.50 C ATOM 0 HA PRO A 73 -8.533 4.181 -3.407 1.00 0.42 H new ATOM 0 HB2 PRO A 73 -10.677 5.574 -4.555 1.00 0.59 H new ATOM 0 HB3 PRO A 73 -9.338 6.394 -3.777 1.00 0.59 H new ATOM 0 HG2 PRO A 73 -9.801 5.883 -6.707 1.00 0.81 H new ATOM 0 HG3 PRO A 73 -9.192 7.327 -5.924 1.00 0.81 H new ATOM 0 HD2 PRO A 73 -7.505 5.613 -7.147 1.00 0.50 H new ATOM 0 HD3 PRO A 73 -7.019 6.445 -5.683 1.00 0.50 H new ATOM 1083 N GLN A 74 -10.039 2.346 -3.799 1.00 0.39 N ATOM 1084 CA GLN A 74 -10.835 1.152 -4.016 1.00 0.42 C ATOM 1085 C GLN A 74 -11.950 1.042 -2.989 1.00 0.38 C ATOM 1086 O GLN A 74 -12.039 1.838 -2.053 1.00 0.49 O ATOM 1087 CB GLN A 74 -9.964 -0.092 -3.940 1.00 0.59 C ATOM 1088 CG GLN A 74 -9.356 -0.302 -2.570 1.00 0.72 C ATOM 1089 CD GLN A 74 -9.557 -1.700 -2.038 1.00 0.55 C ATOM 1090 OE1 GLN A 74 -10.546 -2.365 -2.342 1.00 1.08 O ATOM 1091 NE2 GLN A 74 -8.618 -2.149 -1.232 1.00 0.47 N ATOM 0 H GLN A 74 -9.696 2.454 -2.845 1.00 0.39 H new ATOM 0 HA GLN A 74 -11.275 1.229 -5.010 1.00 0.42 H new ATOM 0 HB2 GLN A 74 -10.561 -0.964 -4.204 1.00 0.59 H new ATOM 0 HB3 GLN A 74 -9.166 -0.016 -4.679 1.00 0.59 H new ATOM 0 HG2 GLN A 74 -8.288 -0.088 -2.617 1.00 0.72 H new ATOM 0 HG3 GLN A 74 -9.794 0.412 -1.872 1.00 0.72 H new ATOM 0 HE21 GLN A 74 -7.815 -1.562 -1.008 1.00 0.47 H new ATOM 0 HE22 GLN A 74 -8.694 -3.084 -0.832 1.00 0.47 H new ATOM 1100 N VAL A 75 -12.783 0.033 -3.157 1.00 0.41 N ATOM 1101 CA VAL A 75 -13.930 -0.156 -2.296 1.00 0.54 C ATOM 1102 C VAL A 75 -13.974 -1.580 -1.752 1.00 0.60 C ATOM 1103 O VAL A 75 -14.775 -2.396 -2.198 1.00 0.78 O ATOM 1104 CB VAL A 75 -15.251 0.188 -3.022 1.00 0.73 C ATOM 1105 CG1 VAL A 75 -15.375 1.693 -3.194 1.00 1.32 C ATOM 1106 CG2 VAL A 75 -15.328 -0.500 -4.381 1.00 1.64 C ATOM 0 H VAL A 75 -12.684 -0.672 -3.888 1.00 0.41 H new ATOM 0 HA VAL A 75 -13.823 0.532 -1.457 1.00 0.54 H new ATOM 0 HB VAL A 75 -16.077 -0.174 -2.410 1.00 0.73 H new ATOM 0 HG11 VAL A 75 -16.309 1.925 -3.706 1.00 1.32 H new ATOM 0 HG12 VAL A 75 -15.369 2.173 -2.215 1.00 1.32 H new ATOM 0 HG13 VAL A 75 -14.536 2.062 -3.784 1.00 1.32 H new ATOM 0 HG21 VAL A 75 -16.268 -0.239 -4.868 1.00 1.64 H new ATOM 0 HG22 VAL A 75 -14.494 -0.173 -5.002 1.00 1.64 H new ATOM 0 HG23 VAL A 75 -15.277 -1.580 -4.245 1.00 1.64 H new ATOM 1116 N GLN A 76 -13.058 -1.853 -0.811 1.00 0.66 N ATOM 1117 CA GLN A 76 -12.947 -3.132 -0.068 1.00 0.85 C ATOM 1118 C GLN A 76 -12.746 -4.375 -0.948 1.00 1.30 C ATOM 1119 O GLN A 76 -11.733 -5.064 -0.839 1.00 2.03 O ATOM 1120 CB GLN A 76 -14.116 -3.324 0.928 1.00 1.00 C ATOM 1121 CG GLN A 76 -15.486 -3.549 0.305 1.00 1.47 C ATOM 1122 CD GLN A 76 -16.613 -3.459 1.308 1.00 2.02 C ATOM 1123 OE1 GLN A 76 -17.167 -2.385 1.537 1.00 2.57 O ATOM 1124 NE2 GLN A 76 -16.961 -4.577 1.915 1.00 2.35 N ATOM 0 H GLN A 76 -12.349 -1.174 -0.532 1.00 0.66 H new ATOM 0 HA GLN A 76 -12.022 -3.038 0.501 1.00 0.85 H new ATOM 0 HB2 GLN A 76 -13.886 -4.174 1.570 1.00 1.00 H new ATOM 0 HB3 GLN A 76 -14.170 -2.445 1.570 1.00 1.00 H new ATOM 0 HG2 GLN A 76 -15.647 -2.811 -0.481 1.00 1.47 H new ATOM 0 HG3 GLN A 76 -15.507 -4.530 -0.169 1.00 1.47 H new ATOM 0 HE21 GLN A 76 -16.477 -5.448 1.697 1.00 2.35 H new ATOM 0 HE22 GLN A 76 -17.715 -4.571 2.602 1.00 2.35 H new ATOM 1133 N THR A 77 -13.688 -4.641 -1.809 1.00 1.64 N ATOM 1134 CA THR A 77 -13.710 -5.861 -2.608 1.00 2.31 C ATOM 1135 C THR A 77 -12.937 -5.733 -3.923 1.00 2.48 C ATOM 1136 O THR A 77 -13.170 -6.494 -4.864 1.00 2.97 O ATOM 1137 CB THR A 77 -15.159 -6.267 -2.919 1.00 2.81 C ATOM 1138 OG1 THR A 77 -15.909 -5.115 -3.325 1.00 2.97 O ATOM 1139 CG2 THR A 77 -15.818 -6.906 -1.705 1.00 3.72 C ATOM 0 H THR A 77 -14.476 -4.018 -1.987 1.00 1.64 H new ATOM 0 HA THR A 77 -13.217 -6.626 -2.009 1.00 2.31 H new ATOM 0 HB THR A 77 -15.144 -6.998 -3.727 1.00 2.81 H new ATOM 0 HG1 THR A 77 -16.832 -5.379 -3.524 1.00 2.97 H new ATOM 0 HG21 THR A 77 -16.843 -7.184 -1.952 1.00 3.72 H new ATOM 0 HG22 THR A 77 -15.260 -7.796 -1.415 1.00 3.72 H new ATOM 0 HG23 THR A 77 -15.824 -6.196 -0.878 1.00 3.72 H new ATOM 1147 N ALA A 78 -11.992 -4.806 -3.980 1.00 2.40 N ATOM 1148 CA ALA A 78 -11.183 -4.623 -5.186 1.00 2.70 C ATOM 1149 C ALA A 78 -9.962 -5.540 -5.168 1.00 3.29 C ATOM 1150 O ALA A 78 -8.955 -5.273 -5.825 1.00 3.65 O ATOM 1151 CB ALA A 78 -10.761 -3.172 -5.334 1.00 2.50 C ATOM 0 H ALA A 78 -11.764 -4.171 -3.215 1.00 2.40 H new ATOM 0 HA ALA A 78 -11.795 -4.891 -6.047 1.00 2.70 H new ATOM 0 HB1 ALA A 78 -10.161 -3.058 -6.237 1.00 2.50 H new ATOM 0 HB2 ALA A 78 -11.647 -2.541 -5.405 1.00 2.50 H new ATOM 0 HB3 ALA A 78 -10.172 -2.874 -4.467 1.00 2.50 H new ATOM 1157 N GLY A 79 -10.065 -6.627 -4.419 1.00 3.82 N ATOM 1158 CA GLY A 79 -8.991 -7.593 -4.354 1.00 4.60 C ATOM 1159 C GLY A 79 -9.512 -8.985 -4.071 1.00 4.97 C ATOM 1160 O GLY A 79 -9.544 -9.837 -4.958 1.00 5.36 O ATOM 0 H GLY A 79 -10.880 -6.858 -3.851 1.00 3.82 H new ATOM 0 HA2 GLY A 79 -8.443 -7.593 -5.296 1.00 4.60 H new ATOM 0 HA3 GLY A 79 -8.286 -7.302 -3.575 1.00 4.60 H new ATOM 1164 N ALA A 80 -9.938 -9.201 -2.840 1.00 5.28 N ATOM 1165 CA ALA A 80 -10.478 -10.487 -2.424 1.00 6.03 C ATOM 1166 C ALA A 80 -11.524 -10.280 -1.342 1.00 6.50 C ATOM 1167 O ALA A 80 -11.823 -9.141 -0.977 1.00 6.57 O ATOM 1168 CB ALA A 80 -9.369 -11.399 -1.921 1.00 6.59 C ATOM 0 H ALA A 80 -9.921 -8.496 -2.103 1.00 5.28 H new ATOM 0 HA ALA A 80 -10.946 -10.965 -3.285 1.00 6.03 H new ATOM 0 HB1 ALA A 80 -9.795 -12.355 -1.615 1.00 6.59 H new ATOM 0 HB2 ALA A 80 -8.643 -11.563 -2.718 1.00 6.59 H new ATOM 0 HB3 ALA A 80 -8.873 -10.933 -1.069 1.00 6.59 H new ATOM 1174 N LYS A 81 -12.079 -11.367 -0.828 1.00 7.15 N ATOM 1175 CA LYS A 81 -13.045 -11.278 0.255 1.00 7.96 C ATOM 1176 C LYS A 81 -12.383 -11.591 1.589 1.00 8.81 C ATOM 1177 O LYS A 81 -11.814 -12.669 1.768 1.00 9.15 O ATOM 1178 CB LYS A 81 -14.211 -12.244 0.049 1.00 8.47 C ATOM 1179 CG LYS A 81 -15.182 -12.236 1.219 1.00 8.98 C ATOM 1180 CD LYS A 81 -16.135 -13.413 1.190 1.00 9.63 C ATOM 1181 CE LYS A 81 -16.995 -13.440 2.443 1.00 10.22 C ATOM 1182 NZ LYS A 81 -16.177 -13.605 3.680 1.00 10.72 N ATOM 0 H LYS A 81 -11.878 -12.317 -1.142 1.00 7.15 H new ATOM 0 HA LYS A 81 -13.427 -10.257 0.258 1.00 7.96 H new ATOM 0 HB2 LYS A 81 -14.744 -11.977 -0.864 1.00 8.47 H new ATOM 0 HB3 LYS A 81 -13.823 -13.253 -0.091 1.00 8.47 H new ATOM 0 HG2 LYS A 81 -14.620 -12.250 2.153 1.00 8.98 H new ATOM 0 HG3 LYS A 81 -15.755 -11.309 1.205 1.00 8.98 H new ATOM 0 HD2 LYS A 81 -16.772 -13.350 0.307 1.00 9.63 H new ATOM 0 HD3 LYS A 81 -15.571 -14.342 1.110 1.00 9.63 H new ATOM 0 HE2 LYS A 81 -17.569 -12.516 2.509 1.00 10.22 H new ATOM 0 HE3 LYS A 81 -17.713 -14.257 2.372 1.00 10.22 H new ATOM 0 HZ1 LYS A 81 -16.803 -13.805 4.486 1.00 10.72 H new ATOM 0 HZ2 LYS A 81 -15.512 -14.395 3.554 1.00 10.72 H new ATOM 0 HZ3 LYS A 81 -15.645 -12.731 3.863 1.00 10.72 H new ATOM 1196 N PRO A 82 -12.433 -10.650 2.534 1.00 9.38 N ATOM 1197 CA PRO A 82 -11.987 -10.877 3.889 1.00 10.43 C ATOM 1198 C PRO A 82 -13.152 -11.288 4.794 1.00 11.34 C ATOM 1199 O PRO A 82 -13.517 -10.501 5.696 1.00 11.77 O ATOM 1200 CB PRO A 82 -11.431 -9.505 4.289 1.00 10.82 C ATOM 1201 CG PRO A 82 -12.115 -8.506 3.396 1.00 10.08 C ATOM 1202 CD PRO A 82 -12.901 -9.275 2.360 1.00 9.29 C ATOM 1203 OXT PRO A 82 -13.716 -12.384 4.581 1.00 11.76 O ATOM 0 HA PRO A 82 -11.259 -11.684 3.978 1.00 10.43 H new ATOM 0 HB2 PRO A 82 -11.633 -9.293 5.339 1.00 10.82 H new ATOM 0 HB3 PRO A 82 -10.349 -9.469 4.159 1.00 10.82 H new ATOM 0 HG2 PRO A 82 -12.776 -7.863 3.978 1.00 10.08 H new ATOM 0 HG3 PRO A 82 -11.382 -7.858 2.916 1.00 10.08 H new ATOM 0 HD2 PRO A 82 -13.975 -9.192 2.526 1.00 9.29 H new ATOM 0 HD3 PRO A 82 -12.705 -8.908 1.353 1.00 9.29 H new TER 1211 PRO A 82