USER MOD reduce.3.24.130724 H: found=0, std=0, add=556, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 556 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 57 SER OG : rot 145:sc= 0.533 USER MOD Set 1.2: A 70 THR OG1 : rot 9:sc= 0.367 USER MOD Single : A 4 HIS : no HE2:sc= -0.178 K(o=-0.18,f=-1.1) USER MOD Single : A 11 GLN : amide:sc= -1.16 K(o=-1.2,f=-7.4!) USER MOD Single : A 12 SER OG : rot -11:sc= 1.04 USER MOD Single : A 17 SER OG : rot 131:sc= 1.2 USER MOD Single : A 22 HIS : no HE2:sc= 0.0344 K(o=0.034,f=-7.5!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.314 K(o=-0.31,f=-1.9!) USER MOD Single : A 33 MET CE :methyl 158:sc= 0 (180deg=-0.0289) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.151 USER MOD Single : A 35 MET CE :methyl -141:sc= -0.109 (180deg=-0.626) USER MOD Single : A 46 GLN : amide:sc= -1.87 K(o=-1.9,f=-0.14) USER MOD Single : A 49 LYS NZ :NH3+ 168:sc= 0.765 (180deg=0.0546!) USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 65 MET CE :methyl 160:sc= -0.11 (180deg=-0.63) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= -1.59 K(o=-1.6,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 10 N PRO A 2 11.466 -6.755 -5.690 1.00 0.70 N ATOM 11 CA PRO A 2 10.296 -7.188 -6.461 1.00 0.54 C ATOM 12 C PRO A 2 9.021 -6.454 -6.056 1.00 0.42 C ATOM 13 O PRO A 2 8.766 -6.232 -4.868 1.00 0.41 O ATOM 14 CB PRO A 2 10.181 -8.678 -6.138 1.00 0.73 C ATOM 15 CG PRO A 2 10.869 -8.841 -4.827 1.00 0.95 C ATOM 16 CD PRO A 2 11.973 -7.822 -4.806 1.00 0.85 C ATOM 0 HA PRO A 2 10.416 -6.978 -7.524 1.00 0.54 H new ATOM 0 HB2 PRO A 2 9.138 -8.990 -6.078 1.00 0.73 H new ATOM 0 HB3 PRO A 2 10.652 -9.287 -6.910 1.00 0.73 H new ATOM 0 HG2 PRO A 2 10.176 -8.682 -4.001 1.00 0.95 H new ATOM 0 HG3 PRO A 2 11.268 -9.850 -4.719 1.00 0.95 H new ATOM 0 HD2 PRO A 2 12.161 -7.453 -3.798 1.00 0.85 H new ATOM 0 HD3 PRO A 2 12.911 -8.237 -5.174 1.00 0.85 H new ATOM 24 N GLU A 3 8.228 -6.086 -7.049 1.00 0.42 N ATOM 25 CA GLU A 3 6.984 -5.362 -6.823 1.00 0.34 C ATOM 26 C GLU A 3 5.820 -6.339 -6.683 1.00 0.32 C ATOM 27 O GLU A 3 5.674 -7.267 -7.481 1.00 0.45 O ATOM 28 CB GLU A 3 6.724 -4.388 -7.978 1.00 0.40 C ATOM 29 CG GLU A 3 5.490 -3.520 -7.786 1.00 0.46 C ATOM 30 CD GLU A 3 5.156 -2.703 -9.017 1.00 0.75 C ATOM 31 OE1 GLU A 3 6.008 -1.908 -9.456 1.00 1.13 O ATOM 32 OE2 GLU A 3 4.032 -2.850 -9.546 1.00 1.02 O ATOM 0 H GLU A 3 8.426 -6.279 -8.031 1.00 0.42 H new ATOM 0 HA GLU A 3 7.073 -4.793 -5.897 1.00 0.34 H new ATOM 0 HB2 GLU A 3 7.594 -3.743 -8.100 1.00 0.40 H new ATOM 0 HB3 GLU A 3 6.617 -4.956 -8.902 1.00 0.40 H new ATOM 0 HG2 GLU A 3 4.640 -4.154 -7.533 1.00 0.46 H new ATOM 0 HG3 GLU A 3 5.650 -2.849 -6.942 1.00 0.46 H new ATOM 39 N HIS A 4 5.004 -6.137 -5.654 1.00 0.26 N ATOM 40 CA HIS A 4 3.853 -6.985 -5.395 1.00 0.28 C ATOM 41 C HIS A 4 2.605 -6.121 -5.226 1.00 0.27 C ATOM 42 O HIS A 4 2.712 -4.913 -5.010 1.00 0.36 O ATOM 43 CB HIS A 4 4.082 -7.817 -4.128 1.00 0.33 C ATOM 44 CG HIS A 4 5.387 -8.555 -4.110 1.00 0.40 C ATOM 45 ND1 HIS A 4 5.637 -9.680 -4.866 1.00 0.49 N ATOM 46 CD2 HIS A 4 6.524 -8.313 -3.416 1.00 0.46 C ATOM 47 CE1 HIS A 4 6.868 -10.097 -4.636 1.00 0.55 C ATOM 48 NE2 HIS A 4 7.428 -9.284 -3.760 1.00 0.54 N ATOM 0 H HIS A 4 5.124 -5.382 -4.979 1.00 0.26 H new ATOM 0 HA HIS A 4 3.715 -7.660 -6.240 1.00 0.28 H new ATOM 0 HB2 HIS A 4 4.037 -7.159 -3.260 1.00 0.33 H new ATOM 0 HB3 HIS A 4 3.269 -8.535 -4.026 1.00 0.33 H new ATOM 0 HD1 HIS A 4 4.974 -10.121 -5.504 1.00 0.49 H new ATOM 0 HD2 HIS A 4 6.688 -7.504 -2.720 1.00 0.46 H new ATOM 0 HE1 HIS A 4 7.338 -10.958 -5.088 1.00 0.55 H new ATOM 57 N ARG A 5 1.433 -6.732 -5.322 1.00 0.30 N ATOM 58 CA ARG A 5 0.176 -6.006 -5.158 1.00 0.33 C ATOM 59 C ARG A 5 -0.329 -6.131 -3.730 1.00 0.23 C ATOM 60 O ARG A 5 -0.115 -7.159 -3.082 1.00 0.32 O ATOM 61 CB ARG A 5 -0.886 -6.550 -6.114 1.00 0.49 C ATOM 62 CG ARG A 5 -0.574 -6.309 -7.584 1.00 0.85 C ATOM 63 CD ARG A 5 -0.577 -4.827 -7.928 1.00 0.80 C ATOM 64 NE ARG A 5 -1.916 -4.241 -7.846 1.00 1.37 N ATOM 65 CZ ARG A 5 -2.247 -3.064 -8.377 1.00 1.81 C ATOM 66 NH1 ARG A 5 -1.334 -2.313 -8.979 1.00 2.17 N ATOM 67 NH2 ARG A 5 -3.499 -2.633 -8.310 1.00 2.51 N ATOM 0 H ARG A 5 1.323 -7.728 -5.512 1.00 0.30 H new ATOM 0 HA ARG A 5 0.363 -4.956 -5.385 1.00 0.33 H new ATOM 0 HB2 ARG A 5 -0.996 -7.621 -5.947 1.00 0.49 H new ATOM 0 HB3 ARG A 5 -1.845 -6.090 -5.876 1.00 0.49 H new ATOM 0 HG2 ARG A 5 0.400 -6.735 -7.823 1.00 0.85 H new ATOM 0 HG3 ARG A 5 -1.309 -6.827 -8.201 1.00 0.85 H new ATOM 0 HD2 ARG A 5 0.091 -4.297 -7.249 1.00 0.80 H new ATOM 0 HD3 ARG A 5 -0.183 -4.689 -8.935 1.00 0.80 H new ATOM 0 HE ARG A 5 -2.639 -4.765 -7.353 1.00 1.37 H new ATOM 0 HH11 ARG A 5 -0.368 -2.635 -9.039 1.00 2.17 H new ATOM 0 HH12 ARG A 5 -1.598 -1.414 -9.382 1.00 2.17 H new ATOM 0 HH21 ARG A 5 -4.210 -3.202 -7.852 1.00 2.51 H new ATOM 0 HH22 ARG A 5 -3.751 -1.732 -8.717 1.00 2.51 H new ATOM 81 N ALA A 6 -0.997 -5.092 -3.238 1.00 0.18 N ATOM 82 CA ALA A 6 -1.583 -5.136 -1.913 1.00 0.24 C ATOM 83 C ALA A 6 -2.759 -4.179 -1.793 1.00 0.21 C ATOM 84 O ALA A 6 -2.799 -3.131 -2.436 1.00 0.23 O ATOM 85 CB ALA A 6 -0.540 -4.812 -0.859 1.00 0.41 C ATOM 0 H ALA A 6 -1.143 -4.215 -3.738 1.00 0.18 H new ATOM 0 HA ALA A 6 -1.952 -6.149 -1.750 1.00 0.24 H new ATOM 0 HB1 ALA A 6 -0.998 -4.850 0.130 1.00 0.41 H new ATOM 0 HB2 ALA A 6 0.269 -5.540 -0.912 1.00 0.41 H new ATOM 0 HB3 ALA A 6 -0.142 -3.813 -1.036 1.00 0.41 H new ATOM 91 N VAL A 7 -3.730 -4.570 -0.990 1.00 0.19 N ATOM 92 CA VAL A 7 -4.852 -3.705 -0.662 1.00 0.16 C ATOM 93 C VAL A 7 -4.909 -3.460 0.844 1.00 0.16 C ATOM 94 O VAL A 7 -4.350 -4.238 1.625 1.00 0.20 O ATOM 95 CB VAL A 7 -6.194 -4.303 -1.136 1.00 0.19 C ATOM 96 CG1 VAL A 7 -6.226 -4.416 -2.652 1.00 0.20 C ATOM 97 CG2 VAL A 7 -6.447 -5.660 -0.491 1.00 0.24 C ATOM 0 H VAL A 7 -3.766 -5.489 -0.548 1.00 0.19 H new ATOM 0 HA VAL A 7 -4.697 -2.761 -1.184 1.00 0.16 H new ATOM 0 HB VAL A 7 -6.991 -3.628 -0.824 1.00 0.19 H new ATOM 0 HG11 VAL A 7 -7.180 -4.840 -2.965 1.00 0.20 H new ATOM 0 HG12 VAL A 7 -6.106 -3.427 -3.093 1.00 0.20 H new ATOM 0 HG13 VAL A 7 -5.415 -5.063 -2.986 1.00 0.20 H new ATOM 0 HG21 VAL A 7 -7.399 -6.058 -0.843 1.00 0.24 H new ATOM 0 HG22 VAL A 7 -5.645 -6.346 -0.761 1.00 0.24 H new ATOM 0 HG23 VAL A 7 -6.479 -5.547 0.593 1.00 0.24 H new ATOM 107 N GLY A 8 -5.561 -2.379 1.253 1.00 0.19 N ATOM 108 CA GLY A 8 -5.693 -2.093 2.669 1.00 0.23 C ATOM 109 C GLY A 8 -6.304 -0.730 2.937 1.00 0.20 C ATOM 110 O GLY A 8 -6.816 -0.082 2.022 1.00 0.28 O ATOM 0 H GLY A 8 -5.999 -1.698 0.633 1.00 0.19 H new ATOM 0 HA2 GLY A 8 -6.310 -2.861 3.135 1.00 0.23 H new ATOM 0 HA3 GLY A 8 -4.711 -2.145 3.139 1.00 0.23 H new ATOM 114 N ARG A 9 -6.240 -0.293 4.189 1.00 0.19 N ATOM 115 CA ARG A 9 -6.787 0.996 4.591 1.00 0.19 C ATOM 116 C ARG A 9 -5.660 1.929 4.982 1.00 0.19 C ATOM 117 O ARG A 9 -4.747 1.539 5.713 1.00 0.24 O ATOM 118 CB ARG A 9 -7.738 0.843 5.783 1.00 0.25 C ATOM 119 CG ARG A 9 -8.575 2.088 6.052 1.00 0.49 C ATOM 120 CD ARG A 9 -9.260 2.039 7.412 1.00 0.63 C ATOM 121 NE ARG A 9 -8.415 2.593 8.473 1.00 1.52 N ATOM 122 CZ ARG A 9 -8.798 2.706 9.747 1.00 2.08 C ATOM 123 NH1 ARG A 9 -9.973 2.227 10.138 1.00 2.10 N ATOM 124 NH2 ARG A 9 -7.999 3.289 10.636 1.00 3.19 N ATOM 0 H ARG A 9 -5.810 -0.819 4.950 1.00 0.19 H new ATOM 0 HA ARG A 9 -7.341 1.405 3.747 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -8.403 -0.001 5.602 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -7.157 0.605 6.674 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -7.937 2.970 6.000 1.00 0.49 H new ATOM 0 HG3 ARG A 9 -9.328 2.193 5.271 1.00 0.49 H new ATOM 0 HD2 ARG A 9 -10.196 2.595 7.367 1.00 0.63 H new ATOM 0 HD3 ARG A 9 -9.514 1.007 7.653 1.00 0.63 H new ATOM 0 HE ARG A 9 -7.479 2.911 8.224 1.00 1.52 H new ATOM 0 HH11 ARG A 9 -10.587 1.770 9.464 1.00 2.10 H new ATOM 0 HH12 ARG A 9 -10.261 2.316 11.112 1.00 2.10 H new ATOM 0 HH21 ARG A 9 -7.091 3.651 10.345 1.00 3.19 H new ATOM 0 HH22 ARG A 9 -8.294 3.374 11.609 1.00 3.19 H new ATOM 138 N ILE A 10 -5.724 3.156 4.508 1.00 0.17 N ATOM 139 CA ILE A 10 -4.703 4.133 4.837 1.00 0.18 C ATOM 140 C ILE A 10 -4.765 4.469 6.317 1.00 0.19 C ATOM 141 O ILE A 10 -5.842 4.715 6.860 1.00 0.22 O ATOM 142 CB ILE A 10 -4.852 5.426 4.019 1.00 0.19 C ATOM 143 CG1 ILE A 10 -4.964 5.100 2.533 1.00 0.20 C ATOM 144 CG2 ILE A 10 -3.665 6.345 4.278 1.00 0.21 C ATOM 145 CD1 ILE A 10 -3.801 4.293 2.006 1.00 0.23 C ATOM 0 H ILE A 10 -6.466 3.500 3.898 1.00 0.17 H new ATOM 0 HA ILE A 10 -3.739 3.688 4.590 1.00 0.18 H new ATOM 0 HB ILE A 10 -5.763 5.939 4.328 1.00 0.19 H new ATOM 0 HG12 ILE A 10 -5.888 4.549 2.358 1.00 0.20 H new ATOM 0 HG13 ILE A 10 -5.036 6.030 1.969 1.00 0.20 H new ATOM 0 HG21 ILE A 10 -3.778 7.259 3.695 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -3.622 6.594 5.338 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -2.744 5.840 3.987 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -3.946 4.097 0.944 1.00 0.23 H new ATOM 0 HD12 ILE A 10 -2.876 4.852 2.149 1.00 0.23 H new ATOM 0 HD13 ILE A 10 -3.741 3.347 2.544 1.00 0.23 H new ATOM 157 N GLN A 11 -3.616 4.460 6.967 1.00 0.21 N ATOM 158 CA GLN A 11 -3.552 4.775 8.379 1.00 0.26 C ATOM 159 C GLN A 11 -3.169 6.239 8.551 1.00 0.26 C ATOM 160 O GLN A 11 -3.810 6.975 9.296 1.00 0.32 O ATOM 161 CB GLN A 11 -2.545 3.862 9.080 1.00 0.34 C ATOM 162 CG GLN A 11 -2.897 3.560 10.524 1.00 0.62 C ATOM 163 CD GLN A 11 -4.281 2.957 10.662 1.00 0.60 C ATOM 164 OE1 GLN A 11 -5.264 3.667 10.866 1.00 1.13 O ATOM 165 NE2 GLN A 11 -4.373 1.646 10.518 1.00 0.52 N ATOM 0 H GLN A 11 -2.717 4.238 6.539 1.00 0.21 H new ATOM 0 HA GLN A 11 -4.528 4.609 8.834 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -2.474 2.924 8.529 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -1.560 4.328 9.045 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -2.160 2.873 10.940 1.00 0.62 H new ATOM 0 HG3 GLN A 11 -2.843 4.478 11.109 1.00 0.62 H new ATOM 0 HE21 GLN A 11 -3.534 1.091 10.350 1.00 0.52 H new ATOM 0 HE22 GLN A 11 -5.283 1.189 10.575 1.00 0.52 H new ATOM 174 N SER A 12 -2.122 6.649 7.843 1.00 0.24 N ATOM 175 CA SER A 12 -1.696 8.046 7.805 1.00 0.26 C ATOM 176 C SER A 12 -0.827 8.293 6.575 1.00 0.24 C ATOM 177 O SER A 12 -0.094 7.406 6.140 1.00 0.31 O ATOM 178 CB SER A 12 -0.906 8.419 9.062 1.00 0.33 C ATOM 179 OG SER A 12 -1.687 8.268 10.234 1.00 0.75 O ATOM 0 H SER A 12 -1.545 6.025 7.280 1.00 0.24 H new ATOM 0 HA SER A 12 -2.591 8.667 7.759 1.00 0.26 H new ATOM 0 HB2 SER A 12 -0.017 7.792 9.133 1.00 0.33 H new ATOM 0 HB3 SER A 12 -0.563 9.451 8.984 1.00 0.33 H new ATOM 0 HG SER A 12 -2.625 8.130 9.986 1.00 0.75 H new ATOM 185 N ILE A 13 -0.923 9.489 6.016 1.00 0.28 N ATOM 186 CA ILE A 13 -0.082 9.878 4.893 1.00 0.30 C ATOM 187 C ILE A 13 1.035 10.797 5.368 1.00 0.36 C ATOM 188 O ILE A 13 0.803 11.715 6.156 1.00 0.44 O ATOM 189 CB ILE A 13 -0.898 10.595 3.789 1.00 0.41 C ATOM 190 CG1 ILE A 13 -1.759 9.593 3.023 1.00 0.47 C ATOM 191 CG2 ILE A 13 0.012 11.355 2.830 1.00 0.49 C ATOM 192 CD1 ILE A 13 -2.518 10.216 1.873 1.00 0.77 C ATOM 0 H ILE A 13 -1.577 10.210 6.322 1.00 0.28 H new ATOM 0 HA ILE A 13 0.341 8.966 4.471 1.00 0.30 H new ATOM 0 HB ILE A 13 -1.551 11.319 4.276 1.00 0.41 H new ATOM 0 HG12 ILE A 13 -1.123 8.795 2.640 1.00 0.47 H new ATOM 0 HG13 ILE A 13 -2.468 9.133 3.711 1.00 0.47 H new ATOM 0 HG21 ILE A 13 -0.592 11.847 2.068 1.00 0.49 H new ATOM 0 HG22 ILE A 13 0.579 12.104 3.383 1.00 0.49 H new ATOM 0 HG23 ILE A 13 0.701 10.658 2.353 1.00 0.49 H new ATOM 0 HD11 ILE A 13 -3.110 9.451 1.371 1.00 0.77 H new ATOM 0 HD12 ILE A 13 -3.179 10.995 2.253 1.00 0.77 H new ATOM 0 HD13 ILE A 13 -1.813 10.652 1.165 1.00 0.77 H new ATOM 204 N GLY A 14 2.239 10.527 4.906 1.00 0.44 N ATOM 205 CA GLY A 14 3.361 11.389 5.198 1.00 0.60 C ATOM 206 C GLY A 14 3.852 12.102 3.956 1.00 0.77 C ATOM 207 O GLY A 14 3.263 11.971 2.883 1.00 1.06 O ATOM 0 H GLY A 14 2.463 9.718 4.327 1.00 0.44 H new ATOM 0 HA2 GLY A 14 3.071 12.123 5.949 1.00 0.60 H new ATOM 0 HA3 GLY A 14 4.172 10.800 5.625 1.00 0.60 H new ATOM 211 N GLU A 15 4.939 12.841 4.092 1.00 0.88 N ATOM 212 CA GLU A 15 5.470 13.621 2.983 1.00 1.05 C ATOM 213 C GLU A 15 6.353 12.758 2.092 1.00 0.84 C ATOM 214 O GLU A 15 6.659 13.125 0.958 1.00 1.00 O ATOM 215 CB GLU A 15 6.275 14.819 3.496 1.00 1.34 C ATOM 216 CG GLU A 15 5.478 15.784 4.361 1.00 1.90 C ATOM 217 CD GLU A 15 5.237 15.263 5.763 1.00 2.12 C ATOM 218 OE1 GLU A 15 6.191 15.259 6.570 1.00 2.51 O ATOM 219 OE2 GLU A 15 4.103 14.843 6.064 1.00 2.50 O ATOM 0 H GLU A 15 5.472 12.919 4.958 1.00 0.88 H new ATOM 0 HA GLU A 15 4.625 13.986 2.400 1.00 1.05 H new ATOM 0 HB2 GLU A 15 7.125 14.451 4.071 1.00 1.34 H new ATOM 0 HB3 GLU A 15 6.679 15.363 2.642 1.00 1.34 H new ATOM 0 HG2 GLU A 15 6.009 16.734 4.419 1.00 1.90 H new ATOM 0 HG3 GLU A 15 4.519 15.983 3.884 1.00 1.90 H new ATOM 226 N ARG A 16 6.771 11.619 2.620 1.00 0.60 N ATOM 227 CA ARG A 16 7.643 10.709 1.889 1.00 0.53 C ATOM 228 C ARG A 16 7.366 9.256 2.236 1.00 0.38 C ATOM 229 O ARG A 16 7.930 8.348 1.629 1.00 0.41 O ATOM 230 CB ARG A 16 9.100 11.035 2.165 1.00 0.67 C ATOM 231 CG ARG A 16 9.349 11.587 3.553 1.00 0.91 C ATOM 232 CD ARG A 16 10.824 11.818 3.770 1.00 1.39 C ATOM 233 NE ARG A 16 11.393 12.702 2.752 1.00 2.20 N ATOM 234 CZ ARG A 16 12.697 12.932 2.611 1.00 2.95 C ATOM 235 NH1 ARG A 16 13.570 12.399 3.459 1.00 3.02 N ATOM 236 NH2 ARG A 16 13.133 13.698 1.619 1.00 3.93 N ATOM 0 H ARG A 16 6.520 11.300 3.556 1.00 0.60 H new ATOM 0 HA ARG A 16 7.435 10.845 0.828 1.00 0.53 H new ATOM 0 HB2 ARG A 16 9.697 10.133 2.030 1.00 0.67 H new ATOM 0 HB3 ARG A 16 9.447 11.759 1.428 1.00 0.67 H new ATOM 0 HG2 ARG A 16 8.805 12.523 3.682 1.00 0.91 H new ATOM 0 HG3 ARG A 16 8.969 10.892 4.301 1.00 0.91 H new ATOM 0 HD2 ARG A 16 10.982 12.252 4.757 1.00 1.39 H new ATOM 0 HD3 ARG A 16 11.347 10.862 3.754 1.00 1.39 H new ATOM 0 HE ARG A 16 10.752 13.170 2.112 1.00 2.20 H new ATOM 0 HH11 ARG A 16 13.243 11.809 4.224 1.00 3.02 H new ATOM 0 HH12 ARG A 16 14.567 12.580 3.345 1.00 3.02 H new ATOM 0 HH21 ARG A 16 12.469 14.111 0.964 1.00 3.93 H new ATOM 0 HH22 ARG A 16 14.132 13.874 1.512 1.00 3.93 H new ATOM 250 N SER A 17 6.507 9.035 3.217 1.00 0.33 N ATOM 251 CA SER A 17 6.130 7.686 3.601 1.00 0.37 C ATOM 252 C SER A 17 4.770 7.681 4.265 1.00 0.39 C ATOM 253 O SER A 17 4.449 8.572 5.051 1.00 0.54 O ATOM 254 CB SER A 17 7.173 7.065 4.523 1.00 0.47 C ATOM 255 OG SER A 17 7.502 7.931 5.599 1.00 0.94 O ATOM 0 H SER A 17 6.058 9.772 3.761 1.00 0.33 H new ATOM 0 HA SER A 17 6.077 7.083 2.694 1.00 0.37 H new ATOM 0 HB2 SER A 17 6.795 6.122 4.917 1.00 0.47 H new ATOM 0 HB3 SER A 17 8.073 6.835 3.952 1.00 0.47 H new ATOM 0 HG SER A 17 7.454 7.436 6.444 1.00 0.94 H new ATOM 261 N LEU A 18 3.980 6.681 3.947 1.00 0.35 N ATOM 262 CA LEU A 18 2.629 6.588 4.478 1.00 0.35 C ATOM 263 C LEU A 18 2.450 5.270 5.210 1.00 0.26 C ATOM 264 O LEU A 18 2.791 4.211 4.687 1.00 0.30 O ATOM 265 CB LEU A 18 1.572 6.686 3.366 1.00 0.46 C ATOM 266 CG LEU A 18 2.031 7.272 2.027 1.00 0.45 C ATOM 267 CD1 LEU A 18 0.950 7.075 0.978 1.00 1.03 C ATOM 268 CD2 LEU A 18 2.365 8.749 2.165 1.00 0.78 C ATOM 0 H LEU A 18 4.245 5.918 3.324 1.00 0.35 H new ATOM 0 HA LEU A 18 2.490 7.424 5.163 1.00 0.35 H new ATOM 0 HB2 LEU A 18 1.178 5.686 3.182 1.00 0.46 H new ATOM 0 HB3 LEU A 18 0.745 7.291 3.736 1.00 0.46 H new ATOM 0 HG LEU A 18 2.934 6.748 1.714 1.00 0.45 H new ATOM 0 HD11 LEU A 18 1.284 7.494 0.029 1.00 1.03 H new ATOM 0 HD12 LEU A 18 0.752 6.010 0.855 1.00 1.03 H new ATOM 0 HD13 LEU A 18 0.038 7.579 1.297 1.00 1.03 H new ATOM 0 HD21 LEU A 18 2.688 9.141 1.200 1.00 0.78 H new ATOM 0 HD22 LEU A 18 1.481 9.292 2.500 1.00 0.78 H new ATOM 0 HD23 LEU A 18 3.166 8.874 2.894 1.00 0.78 H new ATOM 280 N ILE A 19 1.932 5.332 6.419 1.00 0.20 N ATOM 281 CA ILE A 19 1.614 4.124 7.154 1.00 0.19 C ATOM 282 C ILE A 19 0.257 3.610 6.700 1.00 0.17 C ATOM 283 O ILE A 19 -0.738 4.336 6.743 1.00 0.19 O ATOM 284 CB ILE A 19 1.598 4.361 8.678 1.00 0.22 C ATOM 285 CG1 ILE A 19 2.927 4.975 9.130 1.00 0.28 C ATOM 286 CG2 ILE A 19 1.332 3.050 9.411 1.00 0.28 C ATOM 287 CD1 ILE A 19 2.976 5.303 10.608 1.00 0.56 C ATOM 0 H ILE A 19 1.723 6.200 6.912 1.00 0.20 H new ATOM 0 HA ILE A 19 2.390 3.387 6.947 1.00 0.19 H new ATOM 0 HB ILE A 19 0.796 5.059 8.920 1.00 0.22 H new ATOM 0 HG12 ILE A 19 3.735 4.283 8.894 1.00 0.28 H new ATOM 0 HG13 ILE A 19 3.109 5.885 8.559 1.00 0.28 H new ATOM 0 HG21 ILE A 19 1.323 3.230 10.486 1.00 0.28 H new ATOM 0 HG22 ILE A 19 0.366 2.650 9.102 1.00 0.28 H new ATOM 0 HG23 ILE A 19 2.116 2.333 9.170 1.00 0.28 H new ATOM 0 HD11 ILE A 19 3.947 5.734 10.853 1.00 0.56 H new ATOM 0 HD12 ILE A 19 2.190 6.019 10.848 1.00 0.56 H new ATOM 0 HD13 ILE A 19 2.826 4.392 11.188 1.00 0.56 H new ATOM 299 N ILE A 20 0.221 2.374 6.235 1.00 0.15 N ATOM 300 CA ILE A 20 -1.006 1.798 5.716 1.00 0.15 C ATOM 301 C ILE A 20 -1.292 0.455 6.369 1.00 0.15 C ATOM 302 O ILE A 20 -0.406 -0.399 6.480 1.00 0.16 O ATOM 303 CB ILE A 20 -0.935 1.603 4.183 1.00 0.17 C ATOM 304 CG1 ILE A 20 -0.660 2.938 3.484 1.00 0.20 C ATOM 305 CG2 ILE A 20 -2.228 0.980 3.666 1.00 0.20 C ATOM 306 CD1 ILE A 20 -0.387 2.807 2.000 1.00 0.21 C ATOM 0 H ILE A 20 1.027 1.750 6.206 1.00 0.15 H new ATOM 0 HA ILE A 20 -1.809 2.497 5.949 1.00 0.15 H new ATOM 0 HB ILE A 20 -0.112 0.924 3.957 1.00 0.17 H new ATOM 0 HG12 ILE A 20 -1.516 3.597 3.630 1.00 0.20 H new ATOM 0 HG13 ILE A 20 0.195 3.417 3.960 1.00 0.20 H new ATOM 0 HG21 ILE A 20 -2.162 0.849 2.586 1.00 0.20 H new ATOM 0 HG22 ILE A 20 -2.380 0.010 4.140 1.00 0.20 H new ATOM 0 HG23 ILE A 20 -3.067 1.635 3.902 1.00 0.20 H new ATOM 0 HD11 ILE A 20 -0.202 3.794 1.576 1.00 0.21 H new ATOM 0 HD12 ILE A 20 0.488 2.175 1.845 1.00 0.21 H new ATOM 0 HD13 ILE A 20 -1.250 2.358 1.509 1.00 0.21 H new ATOM 318 N ALA A 21 -2.527 0.275 6.811 1.00 0.17 N ATOM 319 CA ALA A 21 -2.960 -1.011 7.310 1.00 0.18 C ATOM 320 C ALA A 21 -3.413 -1.873 6.148 1.00 0.17 C ATOM 321 O ALA A 21 -4.576 -1.849 5.747 1.00 0.20 O ATOM 322 CB ALA A 21 -4.084 -0.862 8.321 1.00 0.22 C ATOM 0 H ALA A 21 -3.241 1.003 6.832 1.00 0.17 H new ATOM 0 HA ALA A 21 -2.120 -1.487 7.817 1.00 0.18 H new ATOM 0 HB1 ALA A 21 -4.386 -1.847 8.677 1.00 0.22 H new ATOM 0 HB2 ALA A 21 -3.739 -0.262 9.163 1.00 0.22 H new ATOM 0 HB3 ALA A 21 -4.934 -0.370 7.850 1.00 0.22 H new ATOM 328 N HIS A 22 -2.475 -2.605 5.589 1.00 0.17 N ATOM 329 CA HIS A 22 -2.760 -3.488 4.475 1.00 0.19 C ATOM 330 C HIS A 22 -3.247 -4.829 4.992 1.00 0.21 C ATOM 331 O HIS A 22 -2.938 -5.207 6.123 1.00 0.21 O ATOM 332 CB HIS A 22 -1.507 -3.682 3.617 1.00 0.22 C ATOM 333 CG HIS A 22 -0.326 -4.208 4.384 1.00 0.21 C ATOM 334 ND1 HIS A 22 -0.214 -5.522 4.794 1.00 0.24 N ATOM 335 CD2 HIS A 22 0.794 -3.587 4.823 1.00 0.24 C ATOM 336 CE1 HIS A 22 0.917 -5.681 5.453 1.00 0.27 C ATOM 337 NE2 HIS A 22 1.550 -4.524 5.483 1.00 0.27 N ATOM 0 H HIS A 22 -1.500 -2.607 5.889 1.00 0.17 H new ATOM 0 HA HIS A 22 -3.539 -3.038 3.859 1.00 0.19 H new ATOM 0 HB2 HIS A 22 -1.737 -4.371 2.804 1.00 0.22 H new ATOM 0 HB3 HIS A 22 -1.238 -2.729 3.161 1.00 0.22 H new ATOM 0 HD1 HIS A 22 -0.900 -6.256 4.615 1.00 0.24 H new ATOM 0 HD2 HIS A 22 1.046 -2.547 4.680 1.00 0.24 H new ATOM 0 HE1 HIS A 22 1.266 -6.603 5.894 1.00 0.27 H new ATOM 346 N GLU A 23 -3.991 -5.548 4.168 1.00 0.26 N ATOM 347 CA GLU A 23 -4.439 -6.885 4.529 1.00 0.31 C ATOM 348 C GLU A 23 -3.257 -7.864 4.517 1.00 0.33 C ATOM 349 O GLU A 23 -2.095 -7.449 4.620 1.00 0.32 O ATOM 350 CB GLU A 23 -5.555 -7.354 3.589 1.00 0.42 C ATOM 351 CG GLU A 23 -6.749 -6.409 3.555 1.00 1.27 C ATOM 352 CD GLU A 23 -7.969 -7.008 2.880 1.00 2.11 C ATOM 353 OE1 GLU A 23 -7.795 -7.762 1.891 1.00 2.23 O ATOM 354 OE2 GLU A 23 -9.102 -6.739 3.332 1.00 3.05 O ATOM 0 H GLU A 23 -4.297 -5.231 3.248 1.00 0.26 H new ATOM 0 HA GLU A 23 -4.846 -6.856 5.540 1.00 0.31 H new ATOM 0 HB2 GLU A 23 -5.153 -7.457 2.581 1.00 0.42 H new ATOM 0 HB3 GLU A 23 -5.892 -8.343 3.900 1.00 0.42 H new ATOM 0 HG2 GLU A 23 -7.009 -6.126 4.575 1.00 1.27 H new ATOM 0 HG3 GLU A 23 -6.466 -5.495 3.033 1.00 1.27 H new ATOM 361 N ALA A 24 -3.548 -9.153 4.398 1.00 0.41 N ATOM 362 CA ALA A 24 -2.528 -10.190 4.542 1.00 0.49 C ATOM 363 C ALA A 24 -1.378 -10.019 3.558 1.00 0.67 C ATOM 364 O ALA A 24 -0.218 -10.043 3.952 1.00 1.50 O ATOM 365 CB ALA A 24 -3.152 -11.568 4.400 1.00 0.56 C ATOM 0 H ALA A 24 -4.484 -9.508 4.202 1.00 0.41 H new ATOM 0 HA ALA A 24 -2.106 -10.088 5.542 1.00 0.49 H new ATOM 0 HB1 ALA A 24 -2.380 -12.330 4.510 1.00 0.56 H new ATOM 0 HB2 ALA A 24 -3.910 -11.706 5.171 1.00 0.56 H new ATOM 0 HB3 ALA A 24 -3.614 -11.659 3.417 1.00 0.56 H new ATOM 371 N ILE A 25 -1.712 -9.794 2.302 1.00 0.48 N ATOM 372 CA ILE A 25 -0.725 -9.732 1.222 1.00 0.48 C ATOM 373 C ILE A 25 -0.112 -11.108 0.961 1.00 0.58 C ATOM 374 O ILE A 25 0.876 -11.493 1.592 1.00 0.63 O ATOM 375 CB ILE A 25 0.414 -8.724 1.505 1.00 0.41 C ATOM 376 CG1 ILE A 25 -0.157 -7.341 1.820 1.00 0.35 C ATOM 377 CG2 ILE A 25 1.357 -8.645 0.308 1.00 0.47 C ATOM 378 CD1 ILE A 25 0.896 -6.256 1.899 1.00 0.58 C ATOM 0 H ILE A 25 -2.673 -9.648 1.993 1.00 0.48 H new ATOM 0 HA ILE A 25 -1.269 -9.390 0.341 1.00 0.48 H new ATOM 0 HB ILE A 25 0.974 -9.071 2.373 1.00 0.41 H new ATOM 0 HG12 ILE A 25 -0.885 -7.074 1.054 1.00 0.35 H new ATOM 0 HG13 ILE A 25 -0.693 -7.385 2.768 1.00 0.35 H new ATOM 0 HG21 ILE A 25 2.154 -7.932 0.519 1.00 0.47 H new ATOM 0 HG22 ILE A 25 1.789 -9.628 0.120 1.00 0.47 H new ATOM 0 HG23 ILE A 25 0.802 -8.318 -0.571 1.00 0.47 H new ATOM 0 HD11 ILE A 25 0.419 -5.302 2.125 1.00 0.58 H new ATOM 0 HD12 ILE A 25 1.611 -6.500 2.684 1.00 0.58 H new ATOM 0 HD13 ILE A 25 1.416 -6.184 0.944 1.00 0.58 H new ATOM 390 N PRO A 26 -0.691 -11.867 0.023 1.00 0.66 N ATOM 391 CA PRO A 26 -0.206 -13.208 -0.319 1.00 0.77 C ATOM 392 C PRO A 26 1.187 -13.183 -0.944 1.00 0.80 C ATOM 393 O PRO A 26 2.001 -14.069 -0.696 1.00 0.96 O ATOM 394 CB PRO A 26 -1.235 -13.725 -1.330 1.00 0.87 C ATOM 395 CG PRO A 26 -1.893 -12.502 -1.878 1.00 0.97 C ATOM 396 CD PRO A 26 -1.875 -11.488 -0.768 1.00 0.70 C ATOM 0 HA PRO A 26 -0.111 -13.837 0.566 1.00 0.77 H new ATOM 0 HB2 PRO A 26 -0.755 -14.302 -2.121 1.00 0.87 H new ATOM 0 HB3 PRO A 26 -1.961 -14.382 -0.852 1.00 0.87 H new ATOM 0 HG2 PRO A 26 -1.360 -12.131 -2.754 1.00 0.97 H new ATOM 0 HG3 PRO A 26 -2.914 -12.717 -2.194 1.00 0.97 H new ATOM 0 HD2 PRO A 26 -1.792 -10.472 -1.154 1.00 0.70 H new ATOM 0 HD3 PRO A 26 -2.786 -11.529 -0.172 1.00 0.70 H new ATOM 404 N SER A 27 1.465 -12.148 -1.732 1.00 0.72 N ATOM 405 CA SER A 27 2.729 -12.045 -2.451 1.00 0.74 C ATOM 406 C SER A 27 3.909 -11.857 -1.495 1.00 0.73 C ATOM 407 O SER A 27 5.044 -12.203 -1.823 1.00 0.80 O ATOM 408 CB SER A 27 2.671 -10.884 -3.444 1.00 0.73 C ATOM 409 OG SER A 27 1.449 -10.894 -4.164 1.00 1.10 O ATOM 0 H SER A 27 0.828 -11.367 -1.888 1.00 0.72 H new ATOM 0 HA SER A 27 2.883 -12.980 -2.990 1.00 0.74 H new ATOM 0 HB2 SER A 27 2.776 -9.939 -2.911 1.00 0.73 H new ATOM 0 HB3 SER A 27 3.508 -10.953 -4.139 1.00 0.73 H new ATOM 0 HG SER A 27 1.433 -10.142 -4.792 1.00 1.10 H new ATOM 415 N ALA A 28 3.638 -11.307 -0.317 1.00 0.69 N ATOM 416 CA ALA A 28 4.681 -11.084 0.678 1.00 0.74 C ATOM 417 C ALA A 28 4.544 -12.069 1.832 1.00 0.79 C ATOM 418 O ALA A 28 5.364 -12.085 2.749 1.00 0.89 O ATOM 419 CB ALA A 28 4.634 -9.651 1.184 1.00 0.72 C ATOM 0 H ALA A 28 2.707 -11.008 -0.028 1.00 0.69 H new ATOM 0 HA ALA A 28 5.649 -11.250 0.205 1.00 0.74 H new ATOM 0 HB1 ALA A 28 5.419 -9.501 1.926 1.00 0.72 H new ATOM 0 HB2 ALA A 28 4.787 -8.966 0.350 1.00 0.72 H new ATOM 0 HB3 ALA A 28 3.663 -9.458 1.639 1.00 0.72 H new ATOM 425 N GLN A 29 3.502 -12.896 1.760 1.00 0.77 N ATOM 426 CA GLN A 29 3.219 -13.917 2.771 1.00 0.82 C ATOM 427 C GLN A 29 3.118 -13.306 4.166 1.00 0.81 C ATOM 428 O GLN A 29 3.579 -13.886 5.152 1.00 0.96 O ATOM 429 CB GLN A 29 4.274 -15.027 2.751 1.00 0.99 C ATOM 430 CG GLN A 29 4.332 -15.798 1.439 1.00 1.21 C ATOM 431 CD GLN A 29 5.169 -15.108 0.378 1.00 1.37 C ATOM 432 OE1 GLN A 29 6.144 -14.424 0.687 1.00 2.21 O ATOM 433 NE2 GLN A 29 4.793 -15.277 -0.876 1.00 1.29 N ATOM 0 H GLN A 29 2.827 -12.878 0.996 1.00 0.77 H new ATOM 0 HA GLN A 29 2.254 -14.358 2.522 1.00 0.82 H new ATOM 0 HB2 GLN A 29 5.252 -14.589 2.947 1.00 0.99 H new ATOM 0 HB3 GLN A 29 4.069 -15.725 3.563 1.00 0.99 H new ATOM 0 HG2 GLN A 29 4.741 -16.791 1.626 1.00 1.21 H new ATOM 0 HG3 GLN A 29 3.319 -15.936 1.061 1.00 1.21 H new ATOM 0 HE21 GLN A 29 3.978 -15.852 -1.091 1.00 1.29 H new ATOM 0 HE22 GLN A 29 5.317 -14.833 -1.630 1.00 1.29 H new ATOM 442 N TRP A 30 2.498 -12.142 4.242 1.00 0.70 N ATOM 443 CA TRP A 30 2.285 -11.478 5.515 1.00 0.73 C ATOM 444 C TRP A 30 0.906 -11.817 6.060 1.00 0.73 C ATOM 445 O TRP A 30 0.106 -12.480 5.397 1.00 1.02 O ATOM 446 CB TRP A 30 2.456 -9.962 5.387 1.00 0.70 C ATOM 447 CG TRP A 30 3.879 -9.536 5.182 1.00 0.74 C ATOM 448 CD1 TRP A 30 5.002 -10.227 5.539 1.00 0.95 C ATOM 449 CD2 TRP A 30 4.332 -8.312 4.594 1.00 0.65 C ATOM 450 NE1 TRP A 30 6.124 -9.512 5.197 1.00 0.94 N ATOM 451 CE2 TRP A 30 5.741 -8.332 4.619 1.00 0.75 C ATOM 452 CE3 TRP A 30 3.685 -7.202 4.048 1.00 0.64 C ATOM 453 CZ2 TRP A 30 6.508 -7.285 4.115 1.00 0.74 C ATOM 454 CZ3 TRP A 30 4.447 -6.164 3.550 1.00 0.72 C ATOM 455 CH2 TRP A 30 5.846 -6.211 3.588 1.00 0.72 C ATOM 0 H TRP A 30 2.133 -11.636 3.435 1.00 0.70 H new ATOM 0 HA TRP A 30 3.039 -11.838 6.215 1.00 0.73 H new ATOM 0 HB2 TRP A 30 1.854 -9.606 4.551 1.00 0.70 H new ATOM 0 HB3 TRP A 30 2.068 -9.483 6.286 1.00 0.70 H new ATOM 0 HD1 TRP A 30 5.007 -11.194 6.020 1.00 0.95 H new ATOM 0 HE1 TRP A 30 7.087 -9.812 5.349 1.00 0.94 H new ATOM 0 HE3 TRP A 30 2.606 -7.156 4.016 1.00 0.64 H new ATOM 0 HZ2 TRP A 30 7.587 -7.320 4.139 1.00 0.74 H new ATOM 0 HZ3 TRP A 30 3.956 -5.302 3.124 1.00 0.72 H new ATOM 0 HH2 TRP A 30 6.414 -5.382 3.193 1.00 0.72 H new ATOM 466 N GLY A 31 0.641 -11.376 7.273 1.00 0.62 N ATOM 467 CA GLY A 31 -0.620 -11.681 7.913 1.00 0.71 C ATOM 468 C GLY A 31 -1.332 -10.437 8.391 1.00 0.78 C ATOM 469 O GLY A 31 -1.919 -10.435 9.475 1.00 1.67 O ATOM 0 H GLY A 31 1.278 -10.809 7.832 1.00 0.62 H new ATOM 0 HA2 GLY A 31 -1.260 -12.218 7.213 1.00 0.71 H new ATOM 0 HA3 GLY A 31 -0.445 -12.345 8.759 1.00 0.71 H new ATOM 473 N ALA A 32 -1.260 -9.382 7.574 1.00 0.52 N ATOM 474 CA ALA A 32 -1.902 -8.094 7.859 1.00 0.41 C ATOM 475 C ALA A 32 -1.216 -7.366 9.014 1.00 0.42 C ATOM 476 O ALA A 32 -1.089 -7.899 10.116 1.00 0.57 O ATOM 477 CB ALA A 32 -3.391 -8.266 8.143 1.00 0.44 C ATOM 0 H ALA A 32 -0.751 -9.397 6.690 1.00 0.52 H new ATOM 0 HA ALA A 32 -1.795 -7.479 6.965 1.00 0.41 H new ATOM 0 HB1 ALA A 32 -3.837 -7.293 8.350 1.00 0.44 H new ATOM 0 HB2 ALA A 32 -3.878 -8.711 7.275 1.00 0.44 H new ATOM 0 HB3 ALA A 32 -3.524 -8.917 9.007 1.00 0.44 H new ATOM 483 N MET A 33 -0.766 -6.143 8.751 1.00 0.33 N ATOM 484 CA MET A 33 -0.102 -5.328 9.765 1.00 0.32 C ATOM 485 C MET A 33 0.132 -3.917 9.253 1.00 0.27 C ATOM 486 O MET A 33 0.231 -3.693 8.042 1.00 0.26 O ATOM 487 CB MET A 33 1.230 -5.946 10.201 1.00 0.39 C ATOM 488 CG MET A 33 2.197 -6.210 9.061 1.00 0.49 C ATOM 489 SD MET A 33 3.783 -6.847 9.638 1.00 0.56 S ATOM 490 CE MET A 33 4.631 -7.138 8.088 1.00 0.84 C ATOM 0 H MET A 33 -0.849 -5.692 7.840 1.00 0.33 H new ATOM 0 HA MET A 33 -0.762 -5.290 10.631 1.00 0.32 H new ATOM 0 HB2 MET A 33 1.708 -5.281 10.921 1.00 0.39 H new ATOM 0 HB3 MET A 33 1.030 -6.885 10.718 1.00 0.39 H new ATOM 0 HG2 MET A 33 1.752 -6.925 8.369 1.00 0.49 H new ATOM 0 HG3 MET A 33 2.360 -5.287 8.505 1.00 0.49 H new ATOM 0 HE1 MET A 33 5.707 -7.151 8.259 1.00 0.84 H new ATOM 0 HE2 MET A 33 4.317 -8.097 7.676 1.00 0.84 H new ATOM 0 HE3 MET A 33 4.385 -6.343 7.384 1.00 0.84 H new ATOM 500 N THR A 34 0.221 -2.975 10.176 1.00 0.28 N ATOM 501 CA THR A 34 0.477 -1.595 9.850 1.00 0.27 C ATOM 502 C THR A 34 1.933 -1.389 9.453 1.00 0.25 C ATOM 503 O THR A 34 2.831 -1.437 10.293 1.00 0.31 O ATOM 504 CB THR A 34 0.138 -0.708 11.055 1.00 0.35 C ATOM 505 OG1 THR A 34 0.095 -1.506 12.248 1.00 0.75 O ATOM 506 CG2 THR A 34 -1.194 0.000 10.854 1.00 0.46 C ATOM 0 H THR A 34 0.116 -3.153 11.175 1.00 0.28 H new ATOM 0 HA THR A 34 -0.151 -1.319 9.003 1.00 0.27 H new ATOM 0 HB THR A 34 0.914 0.051 11.153 1.00 0.35 H new ATOM 0 HG1 THR A 34 -0.120 -0.936 13.015 1.00 0.75 H new ATOM 0 HG21 THR A 34 -1.410 0.622 11.723 1.00 0.46 H new ATOM 0 HG22 THR A 34 -1.143 0.626 9.963 1.00 0.46 H new ATOM 0 HG23 THR A 34 -1.985 -0.740 10.732 1.00 0.46 H new ATOM 514 N MET A 35 2.169 -1.196 8.167 1.00 0.21 N ATOM 515 CA MET A 35 3.515 -0.959 7.673 1.00 0.24 C ATOM 516 C MET A 35 3.618 0.399 7.017 1.00 0.21 C ATOM 517 O MET A 35 2.618 0.960 6.570 1.00 0.29 O ATOM 518 CB MET A 35 3.947 -2.045 6.691 1.00 0.31 C ATOM 519 CG MET A 35 4.730 -3.164 7.350 1.00 1.05 C ATOM 520 SD MET A 35 6.293 -2.602 8.052 1.00 1.60 S ATOM 521 CE MET A 35 7.151 -2.041 6.583 1.00 1.45 C ATOM 0 H MET A 35 1.447 -1.199 7.446 1.00 0.21 H new ATOM 0 HA MET A 35 4.185 -0.987 8.532 1.00 0.24 H new ATOM 0 HB2 MET A 35 3.063 -2.463 6.209 1.00 0.31 H new ATOM 0 HB3 MET A 35 4.556 -1.596 5.907 1.00 0.31 H new ATOM 0 HG2 MET A 35 4.123 -3.612 8.137 1.00 1.05 H new ATOM 0 HG3 MET A 35 4.926 -3.945 6.616 1.00 1.05 H new ATOM 0 HE1 MET A 35 8.204 -2.314 6.650 1.00 1.45 H new ATOM 0 HE2 MET A 35 6.710 -2.509 5.703 1.00 1.45 H new ATOM 0 HE3 MET A 35 7.062 -0.958 6.501 1.00 1.45 H new ATOM 531 N GLU A 36 4.830 0.915 6.966 1.00 0.24 N ATOM 532 CA GLU A 36 5.085 2.212 6.365 1.00 0.26 C ATOM 533 C GLU A 36 5.581 2.036 4.937 1.00 0.25 C ATOM 534 O GLU A 36 6.549 1.317 4.688 1.00 0.34 O ATOM 535 CB GLU A 36 6.096 2.994 7.203 1.00 0.35 C ATOM 536 CG GLU A 36 6.435 4.361 6.632 1.00 0.46 C ATOM 537 CD GLU A 36 7.305 5.186 7.556 1.00 0.63 C ATOM 538 OE1 GLU A 36 8.279 4.632 8.109 1.00 1.00 O ATOM 539 OE2 GLU A 36 7.026 6.391 7.734 1.00 0.89 O ATOM 0 H GLU A 36 5.660 0.453 7.336 1.00 0.24 H new ATOM 0 HA GLU A 36 4.156 2.781 6.338 1.00 0.26 H new ATOM 0 HB2 GLU A 36 5.700 3.119 8.211 1.00 0.35 H new ATOM 0 HB3 GLU A 36 7.012 2.409 7.291 1.00 0.35 H new ATOM 0 HG2 GLU A 36 6.946 4.234 5.678 1.00 0.46 H new ATOM 0 HG3 GLU A 36 5.512 4.904 6.430 1.00 0.46 H new ATOM 546 N PHE A 37 4.896 2.681 4.008 1.00 0.21 N ATOM 547 CA PHE A 37 5.229 2.587 2.597 1.00 0.20 C ATOM 548 C PHE A 37 5.920 3.858 2.126 1.00 0.23 C ATOM 549 O PHE A 37 5.438 4.964 2.373 1.00 0.37 O ATOM 550 CB PHE A 37 3.965 2.339 1.770 1.00 0.24 C ATOM 551 CG PHE A 37 3.320 1.005 2.028 1.00 0.21 C ATOM 552 CD1 PHE A 37 2.510 0.811 3.135 1.00 0.26 C ATOM 553 CD2 PHE A 37 3.520 -0.053 1.157 1.00 0.28 C ATOM 554 CE1 PHE A 37 1.913 -0.411 3.370 1.00 0.25 C ATOM 555 CE2 PHE A 37 2.925 -1.279 1.386 1.00 0.31 C ATOM 556 CZ PHE A 37 2.122 -1.458 2.495 1.00 0.25 C ATOM 0 H PHE A 37 4.097 3.282 4.209 1.00 0.21 H new ATOM 0 HA PHE A 37 5.912 1.748 2.459 1.00 0.20 H new ATOM 0 HB2 PHE A 37 3.243 3.128 1.982 1.00 0.24 H new ATOM 0 HB3 PHE A 37 4.215 2.412 0.712 1.00 0.24 H new ATOM 0 HD1 PHE A 37 2.344 1.627 3.823 1.00 0.26 H new ATOM 0 HD2 PHE A 37 4.148 0.082 0.289 1.00 0.28 H new ATOM 0 HE1 PHE A 37 1.284 -0.548 4.237 1.00 0.25 H new ATOM 0 HE2 PHE A 37 3.088 -2.096 0.699 1.00 0.31 H new ATOM 0 HZ PHE A 37 1.658 -2.416 2.678 1.00 0.25 H new ATOM 566 N ALA A 38 7.050 3.696 1.456 1.00 0.19 N ATOM 567 CA ALA A 38 7.807 4.830 0.949 1.00 0.21 C ATOM 568 C ALA A 38 7.132 5.406 -0.290 1.00 0.24 C ATOM 569 O ALA A 38 6.633 4.661 -1.136 1.00 0.34 O ATOM 570 CB ALA A 38 9.238 4.419 0.636 1.00 0.28 C ATOM 0 H ALA A 38 7.464 2.787 1.250 1.00 0.19 H new ATOM 0 HA ALA A 38 7.833 5.601 1.719 1.00 0.21 H new ATOM 0 HB1 ALA A 38 9.789 5.280 0.258 1.00 0.28 H new ATOM 0 HB2 ALA A 38 9.717 4.051 1.543 1.00 0.28 H new ATOM 0 HB3 ALA A 38 9.234 3.631 -0.117 1.00 0.28 H new ATOM 576 N ALA A 39 7.107 6.724 -0.387 1.00 0.26 N ATOM 577 CA ALA A 39 6.445 7.395 -1.492 1.00 0.35 C ATOM 578 C ALA A 39 7.443 7.776 -2.574 1.00 0.42 C ATOM 579 O ALA A 39 8.592 8.107 -2.278 1.00 0.56 O ATOM 580 CB ALA A 39 5.724 8.636 -0.994 1.00 0.60 C ATOM 0 H ALA A 39 7.540 7.353 0.289 1.00 0.26 H new ATOM 0 HA ALA A 39 5.719 6.705 -1.922 1.00 0.35 H new ATOM 0 HB1 ALA A 39 5.231 9.131 -1.831 1.00 0.60 H new ATOM 0 HB2 ALA A 39 4.979 8.351 -0.252 1.00 0.60 H new ATOM 0 HB3 ALA A 39 6.444 9.318 -0.542 1.00 0.60 H new ATOM 586 N PRO A 40 7.021 7.708 -3.844 1.00 0.60 N ATOM 587 CA PRO A 40 7.821 8.199 -4.964 1.00 0.90 C ATOM 588 C PRO A 40 8.072 9.699 -4.840 1.00 0.96 C ATOM 589 O PRO A 40 7.238 10.425 -4.294 1.00 0.80 O ATOM 590 CB PRO A 40 6.955 7.901 -6.194 1.00 1.10 C ATOM 591 CG PRO A 40 5.982 6.866 -5.744 1.00 1.00 C ATOM 592 CD PRO A 40 5.740 7.139 -4.289 1.00 0.71 C ATOM 0 HA PRO A 40 8.804 7.730 -5.011 1.00 0.90 H new ATOM 0 HB2 PRO A 40 6.443 8.798 -6.542 1.00 1.10 H new ATOM 0 HB3 PRO A 40 7.561 7.538 -7.024 1.00 1.10 H new ATOM 0 HG2 PRO A 40 5.054 6.927 -6.313 1.00 1.00 H new ATOM 0 HG3 PRO A 40 6.381 5.863 -5.893 1.00 1.00 H new ATOM 0 HD2 PRO A 40 4.915 7.836 -4.140 1.00 0.71 H new ATOM 0 HD3 PRO A 40 5.491 6.229 -3.743 1.00 0.71 H new ATOM 600 N PRO A 41 9.217 10.183 -5.350 1.00 1.32 N ATOM 601 CA PRO A 41 9.614 11.595 -5.234 1.00 1.56 C ATOM 602 C PRO A 41 8.583 12.560 -5.820 1.00 1.53 C ATOM 603 O PRO A 41 8.568 13.743 -5.478 1.00 1.74 O ATOM 604 CB PRO A 41 10.924 11.667 -6.027 1.00 1.94 C ATOM 605 CG PRO A 41 11.441 10.272 -6.042 1.00 2.05 C ATOM 606 CD PRO A 41 10.228 9.387 -6.069 1.00 1.62 C ATOM 0 HA PRO A 41 9.710 11.895 -4.190 1.00 1.56 H new ATOM 0 HB2 PRO A 41 10.754 12.036 -7.038 1.00 1.94 H new ATOM 0 HB3 PRO A 41 11.634 12.346 -5.555 1.00 1.94 H new ATOM 0 HG2 PRO A 41 12.072 10.098 -6.914 1.00 2.05 H new ATOM 0 HG3 PRO A 41 12.052 10.072 -5.162 1.00 2.05 H new ATOM 0 HD2 PRO A 41 9.915 9.164 -7.089 1.00 1.62 H new ATOM 0 HD3 PRO A 41 10.414 8.433 -5.577 1.00 1.62 H new ATOM 614 N ALA A 42 7.721 12.048 -6.694 1.00 1.33 N ATOM 615 CA ALA A 42 6.679 12.859 -7.314 1.00 1.29 C ATOM 616 C ALA A 42 5.584 13.215 -6.314 1.00 1.14 C ATOM 617 O ALA A 42 4.862 14.197 -6.494 1.00 1.25 O ATOM 618 CB ALA A 42 6.080 12.130 -8.504 1.00 1.28 C ATOM 0 H ALA A 42 7.724 11.072 -6.989 1.00 1.33 H new ATOM 0 HA ALA A 42 7.139 13.786 -7.657 1.00 1.29 H new ATOM 0 HB1 ALA A 42 5.304 12.748 -8.956 1.00 1.28 H new ATOM 0 HB2 ALA A 42 6.860 11.931 -9.239 1.00 1.28 H new ATOM 0 HB3 ALA A 42 5.646 11.187 -8.172 1.00 1.28 H new ATOM 624 N GLY A 43 5.461 12.418 -5.265 1.00 0.93 N ATOM 625 CA GLY A 43 4.459 12.675 -4.261 1.00 0.86 C ATOM 626 C GLY A 43 3.221 11.830 -4.458 1.00 0.66 C ATOM 627 O GLY A 43 3.073 11.151 -5.479 1.00 0.67 O ATOM 0 H GLY A 43 6.040 11.596 -5.093 1.00 0.93 H new ATOM 0 HA2 GLY A 43 4.878 12.478 -3.274 1.00 0.86 H new ATOM 0 HA3 GLY A 43 4.184 13.730 -4.286 1.00 0.86 H new ATOM 631 N LEU A 44 2.334 11.880 -3.484 1.00 0.62 N ATOM 632 CA LEU A 44 1.124 11.075 -3.495 1.00 0.50 C ATOM 633 C LEU A 44 -0.026 11.837 -4.140 1.00 0.54 C ATOM 634 O LEU A 44 -0.049 13.070 -4.130 1.00 0.61 O ATOM 635 CB LEU A 44 0.722 10.667 -2.067 1.00 0.59 C ATOM 636 CG LEU A 44 1.731 9.799 -1.301 1.00 0.63 C ATOM 637 CD1 LEU A 44 2.242 8.662 -2.174 1.00 0.97 C ATOM 638 CD2 LEU A 44 2.884 10.639 -0.763 1.00 0.87 C ATOM 0 H LEU A 44 2.429 12.478 -2.663 1.00 0.62 H new ATOM 0 HA LEU A 44 1.333 10.178 -4.077 1.00 0.50 H new ATOM 0 HB2 LEU A 44 0.542 11.574 -1.489 1.00 0.59 H new ATOM 0 HB3 LEU A 44 -0.224 10.128 -2.118 1.00 0.59 H new ATOM 0 HG LEU A 44 1.215 9.361 -0.447 1.00 0.63 H new ATOM 0 HD11 LEU A 44 2.955 8.062 -1.609 1.00 0.97 H new ATOM 0 HD12 LEU A 44 1.405 8.036 -2.483 1.00 0.97 H new ATOM 0 HD13 LEU A 44 2.733 9.073 -3.056 1.00 0.97 H new ATOM 0 HD21 LEU A 44 3.582 9.997 -0.225 1.00 0.87 H new ATOM 0 HD22 LEU A 44 3.400 11.122 -1.593 1.00 0.87 H new ATOM 0 HD23 LEU A 44 2.495 11.399 -0.086 1.00 0.87 H new ATOM 650 N PRO A 45 -0.980 11.107 -4.733 1.00 0.54 N ATOM 651 CA PRO A 45 -2.213 11.685 -5.259 1.00 0.61 C ATOM 652 C PRO A 45 -3.179 12.060 -4.142 1.00 0.56 C ATOM 653 O PRO A 45 -2.808 12.100 -2.969 1.00 0.51 O ATOM 654 CB PRO A 45 -2.820 10.561 -6.112 1.00 0.69 C ATOM 655 CG PRO A 45 -1.789 9.485 -6.171 1.00 0.64 C ATOM 656 CD PRO A 45 -0.923 9.662 -4.961 1.00 0.54 C ATOM 0 HA PRO A 45 -2.021 12.601 -5.818 1.00 0.61 H new ATOM 0 HB2 PRO A 45 -3.745 10.191 -5.669 1.00 0.69 H new ATOM 0 HB3 PRO A 45 -3.067 10.920 -7.111 1.00 0.69 H new ATOM 0 HG2 PRO A 45 -2.256 8.500 -6.174 1.00 0.64 H new ATOM 0 HG3 PRO A 45 -1.200 9.561 -7.085 1.00 0.64 H new ATOM 0 HD2 PRO A 45 -1.302 9.102 -4.106 1.00 0.54 H new ATOM 0 HD3 PRO A 45 0.097 9.320 -5.139 1.00 0.54 H new ATOM 664 N GLN A 46 -4.419 12.318 -4.509 1.00 0.62 N ATOM 665 CA GLN A 46 -5.439 12.667 -3.535 1.00 0.61 C ATOM 666 C GLN A 46 -6.537 11.618 -3.517 1.00 0.57 C ATOM 667 O GLN A 46 -6.681 10.839 -4.464 1.00 0.64 O ATOM 668 CB GLN A 46 -6.041 14.040 -3.836 1.00 0.79 C ATOM 669 CG GLN A 46 -5.020 15.163 -3.862 1.00 1.44 C ATOM 670 CD GLN A 46 -4.757 15.673 -5.265 1.00 1.70 C ATOM 671 OE1 GLN A 46 -4.392 16.831 -5.458 1.00 2.12 O ATOM 672 NE2 GLN A 46 -4.966 14.822 -6.258 1.00 1.82 N ATOM 0 H GLN A 46 -4.746 12.293 -5.475 1.00 0.62 H new ATOM 0 HA GLN A 46 -4.964 12.705 -2.555 1.00 0.61 H new ATOM 0 HB2 GLN A 46 -6.549 14.001 -4.800 1.00 0.79 H new ATOM 0 HB3 GLN A 46 -6.798 14.267 -3.086 1.00 0.79 H new ATOM 0 HG2 GLN A 46 -5.373 15.985 -3.240 1.00 1.44 H new ATOM 0 HG3 GLN A 46 -4.085 14.811 -3.425 1.00 1.44 H new ATOM 0 HE21 GLN A 46 -5.269 13.869 -6.058 1.00 1.82 H new ATOM 0 HE22 GLN A 46 -4.824 15.120 -7.223 1.00 1.82 H new ATOM 681 N GLY A 47 -7.299 11.595 -2.439 1.00 0.57 N ATOM 682 CA GLY A 47 -8.408 10.672 -2.336 1.00 0.60 C ATOM 683 C GLY A 47 -7.977 9.336 -1.769 1.00 0.55 C ATOM 684 O GLY A 47 -8.712 8.351 -1.842 1.00 0.63 O ATOM 0 H GLY A 47 -7.170 12.201 -1.629 1.00 0.57 H new ATOM 0 HA2 GLY A 47 -9.182 11.103 -1.701 1.00 0.60 H new ATOM 0 HA3 GLY A 47 -8.850 10.523 -3.321 1.00 0.60 H new ATOM 688 N LEU A 48 -6.775 9.311 -1.221 1.00 0.47 N ATOM 689 CA LEU A 48 -6.199 8.110 -0.657 1.00 0.49 C ATOM 690 C LEU A 48 -5.524 8.415 0.676 1.00 0.38 C ATOM 691 O LEU A 48 -4.433 7.932 0.965 1.00 0.47 O ATOM 692 CB LEU A 48 -5.214 7.520 -1.665 1.00 0.64 C ATOM 693 CG LEU A 48 -4.388 8.530 -2.470 1.00 0.64 C ATOM 694 CD1 LEU A 48 -3.194 9.035 -1.675 1.00 0.59 C ATOM 695 CD2 LEU A 48 -3.938 7.904 -3.777 1.00 1.06 C ATOM 0 H LEU A 48 -6.170 10.130 -1.156 1.00 0.47 H new ATOM 0 HA LEU A 48 -6.982 7.378 -0.458 1.00 0.49 H new ATOM 0 HB2 LEU A 48 -4.527 6.864 -1.130 1.00 0.64 H new ATOM 0 HB3 LEU A 48 -5.771 6.897 -2.365 1.00 0.64 H new ATOM 0 HG LEU A 48 -5.020 9.391 -2.687 1.00 0.64 H new ATOM 0 HD11 LEU A 48 -2.632 9.749 -2.277 1.00 0.59 H new ATOM 0 HD12 LEU A 48 -3.543 9.523 -0.765 1.00 0.59 H new ATOM 0 HD13 LEU A 48 -2.550 8.195 -1.412 1.00 0.59 H new ATOM 0 HD21 LEU A 48 -3.352 8.627 -4.344 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -3.327 7.025 -3.568 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -4.811 7.609 -4.359 1.00 1.06 H new ATOM 707 N LYS A 49 -6.219 9.181 1.502 1.00 0.32 N ATOM 708 CA LYS A 49 -5.671 9.666 2.764 1.00 0.34 C ATOM 709 C LYS A 49 -6.091 8.761 3.919 1.00 0.29 C ATOM 710 O LYS A 49 -6.761 7.753 3.708 1.00 0.27 O ATOM 711 CB LYS A 49 -6.155 11.096 3.015 1.00 0.48 C ATOM 712 CG LYS A 49 -7.612 11.276 2.654 1.00 1.15 C ATOM 713 CD LYS A 49 -8.296 12.332 3.492 1.00 1.58 C ATOM 714 CE LYS A 49 -9.795 12.277 3.277 1.00 2.11 C ATOM 715 NZ LYS A 49 -10.323 10.902 3.487 1.00 3.00 N ATOM 0 H LYS A 49 -7.176 9.485 1.320 1.00 0.32 H new ATOM 0 HA LYS A 49 -4.583 9.656 2.701 1.00 0.34 H new ATOM 0 HB2 LYS A 49 -6.009 11.349 4.065 1.00 0.48 H new ATOM 0 HB3 LYS A 49 -5.549 11.790 2.433 1.00 0.48 H new ATOM 0 HG2 LYS A 49 -7.690 11.547 1.601 1.00 1.15 H new ATOM 0 HG3 LYS A 49 -8.133 10.326 2.778 1.00 1.15 H new ATOM 0 HD2 LYS A 49 -8.066 12.176 4.546 1.00 1.58 H new ATOM 0 HD3 LYS A 49 -7.919 13.319 3.226 1.00 1.58 H new ATOM 0 HE2 LYS A 49 -10.288 12.966 3.962 1.00 2.11 H new ATOM 0 HE3 LYS A 49 -10.032 12.609 2.266 1.00 2.11 H new ATOM 0 HZ1 LYS A 49 -11.361 10.932 3.534 1.00 3.00 H new ATOM 0 HZ2 LYS A 49 -10.030 10.293 2.696 1.00 3.00 H new ATOM 0 HZ3 LYS A 49 -9.947 10.518 4.377 1.00 3.00 H new ATOM 729 N ALA A 50 -5.678 9.123 5.133 1.00 0.31 N ATOM 730 CA ALA A 50 -5.979 8.336 6.326 1.00 0.30 C ATOM 731 C ALA A 50 -7.460 7.973 6.409 1.00 0.29 C ATOM 732 O ALA A 50 -8.322 8.849 6.502 1.00 0.35 O ATOM 733 CB ALA A 50 -5.556 9.101 7.569 1.00 0.37 C ATOM 0 H ALA A 50 -5.130 9.963 5.316 1.00 0.31 H new ATOM 0 HA ALA A 50 -5.417 7.404 6.262 1.00 0.30 H new ATOM 0 HB1 ALA A 50 -5.783 8.509 8.456 1.00 0.37 H new ATOM 0 HB2 ALA A 50 -4.485 9.297 7.528 1.00 0.37 H new ATOM 0 HB3 ALA A 50 -6.097 10.046 7.616 1.00 0.37 H new ATOM 739 N GLY A 51 -7.742 6.677 6.367 1.00 0.27 N ATOM 740 CA GLY A 51 -9.111 6.207 6.423 1.00 0.30 C ATOM 741 C GLY A 51 -9.594 5.653 5.098 1.00 0.29 C ATOM 742 O GLY A 51 -10.546 4.869 5.054 1.00 0.38 O ATOM 0 H GLY A 51 -7.041 5.939 6.295 1.00 0.27 H new ATOM 0 HA2 GLY A 51 -9.195 5.434 7.187 1.00 0.30 H new ATOM 0 HA3 GLY A 51 -9.760 7.028 6.727 1.00 0.30 H new ATOM 746 N ASP A 52 -8.931 6.035 4.016 1.00 0.24 N ATOM 747 CA ASP A 52 -9.354 5.617 2.690 1.00 0.25 C ATOM 748 C ASP A 52 -8.896 4.209 2.382 1.00 0.24 C ATOM 749 O ASP A 52 -7.983 3.677 3.015 1.00 0.28 O ATOM 750 CB ASP A 52 -8.839 6.568 1.609 1.00 0.28 C ATOM 751 CG ASP A 52 -9.676 7.833 1.506 1.00 0.38 C ATOM 752 OD1 ASP A 52 -10.813 7.776 0.994 1.00 0.53 O ATOM 753 OD2 ASP A 52 -9.188 8.903 1.934 1.00 0.48 O ATOM 0 H ASP A 52 -8.103 6.630 4.031 1.00 0.24 H new ATOM 0 HA ASP A 52 -10.444 5.642 2.688 1.00 0.25 H new ATOM 0 HB2 ASP A 52 -7.805 6.836 1.827 1.00 0.28 H new ATOM 0 HB3 ASP A 52 -8.840 6.055 0.647 1.00 0.28 H new ATOM 758 N ARG A 53 -9.557 3.606 1.420 1.00 0.27 N ATOM 759 CA ARG A 53 -9.218 2.283 0.963 1.00 0.31 C ATOM 760 C ARG A 53 -8.627 2.373 -0.430 1.00 0.31 C ATOM 761 O ARG A 53 -9.265 2.885 -1.349 1.00 0.50 O ATOM 762 CB ARG A 53 -10.476 1.426 0.949 1.00 0.45 C ATOM 763 CG ARG A 53 -10.390 0.175 1.792 1.00 0.75 C ATOM 764 CD ARG A 53 -10.154 0.508 3.252 1.00 1.03 C ATOM 765 NE ARG A 53 -10.968 1.636 3.710 1.00 1.87 N ATOM 766 CZ ARG A 53 -12.144 1.525 4.327 1.00 2.33 C ATOM 767 NH1 ARG A 53 -12.695 0.335 4.528 1.00 2.43 N ATOM 768 NH2 ARG A 53 -12.770 2.617 4.737 1.00 3.26 N ATOM 0 H ARG A 53 -10.349 4.024 0.932 1.00 0.27 H new ATOM 0 HA ARG A 53 -8.484 1.830 1.630 1.00 0.31 H new ATOM 0 HB2 ARG A 53 -11.315 2.028 1.299 1.00 0.45 H new ATOM 0 HB3 ARG A 53 -10.695 1.141 -0.080 1.00 0.45 H new ATOM 0 HG2 ARG A 53 -11.312 -0.397 1.692 1.00 0.75 H new ATOM 0 HG3 ARG A 53 -9.581 -0.458 1.426 1.00 0.75 H new ATOM 0 HD2 ARG A 53 -10.377 -0.368 3.861 1.00 1.03 H new ATOM 0 HD3 ARG A 53 -9.100 0.741 3.402 1.00 1.03 H new ATOM 0 HE ARG A 53 -10.608 2.576 3.545 1.00 1.87 H new ATOM 0 HH11 ARG A 53 -12.218 -0.508 4.209 1.00 2.43 H new ATOM 0 HH12 ARG A 53 -13.596 0.263 5.002 1.00 2.43 H new ATOM 0 HH21 ARG A 53 -12.352 3.534 4.580 1.00 3.26 H new ATOM 0 HH22 ARG A 53 -13.670 2.541 5.210 1.00 3.26 H new ATOM 782 N VAL A 54 -7.406 1.900 -0.589 1.00 0.19 N ATOM 783 CA VAL A 54 -6.751 1.937 -1.887 1.00 0.19 C ATOM 784 C VAL A 54 -6.161 0.585 -2.269 1.00 0.15 C ATOM 785 O VAL A 54 -5.802 -0.221 -1.411 1.00 0.19 O ATOM 786 CB VAL A 54 -5.646 3.003 -1.919 1.00 0.23 C ATOM 787 CG1 VAL A 54 -6.254 4.392 -1.930 1.00 0.30 C ATOM 788 CG2 VAL A 54 -4.720 2.838 -0.729 1.00 0.25 C ATOM 0 H VAL A 54 -6.848 1.487 0.158 1.00 0.19 H new ATOM 0 HA VAL A 54 -7.521 2.193 -2.615 1.00 0.19 H new ATOM 0 HB VAL A 54 -5.063 2.874 -2.831 1.00 0.23 H new ATOM 0 HG11 VAL A 54 -5.459 5.137 -1.953 1.00 0.30 H new ATOM 0 HG12 VAL A 54 -6.884 4.507 -2.812 1.00 0.30 H new ATOM 0 HG13 VAL A 54 -6.857 4.532 -1.033 1.00 0.30 H new ATOM 0 HG21 VAL A 54 -3.942 3.600 -0.765 1.00 0.25 H new ATOM 0 HG22 VAL A 54 -5.291 2.945 0.194 1.00 0.25 H new ATOM 0 HG23 VAL A 54 -4.261 1.850 -0.759 1.00 0.25 H new ATOM 798 N ALA A 55 -6.108 0.338 -3.569 1.00 0.14 N ATOM 799 CA ALA A 55 -5.483 -0.856 -4.114 1.00 0.13 C ATOM 800 C ALA A 55 -4.167 -0.463 -4.777 1.00 0.13 C ATOM 801 O ALA A 55 -4.158 0.335 -5.715 1.00 0.16 O ATOM 802 CB ALA A 55 -6.421 -1.530 -5.108 1.00 0.15 C ATOM 0 H ALA A 55 -6.498 0.961 -4.276 1.00 0.14 H new ATOM 0 HA ALA A 55 -5.278 -1.570 -3.316 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -5.944 -2.423 -5.511 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -7.346 -1.809 -4.604 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.645 -0.840 -5.922 1.00 0.15 H new ATOM 808 N PHE A 56 -3.060 -1.001 -4.288 1.00 0.16 N ATOM 809 CA PHE A 56 -1.749 -0.505 -4.691 1.00 0.16 C ATOM 810 C PHE A 56 -0.754 -1.614 -4.991 1.00 0.15 C ATOM 811 O PHE A 56 -0.988 -2.785 -4.695 1.00 0.17 O ATOM 812 CB PHE A 56 -1.183 0.408 -3.597 1.00 0.19 C ATOM 813 CG PHE A 56 -1.221 -0.177 -2.208 1.00 0.21 C ATOM 814 CD1 PHE A 56 -2.349 -0.026 -1.412 1.00 0.26 C ATOM 815 CD2 PHE A 56 -0.134 -0.867 -1.692 1.00 0.27 C ATOM 816 CE1 PHE A 56 -2.390 -0.552 -0.134 1.00 0.34 C ATOM 817 CE2 PHE A 56 -0.172 -1.393 -0.414 1.00 0.33 C ATOM 818 CZ PHE A 56 -1.301 -1.235 0.364 1.00 0.36 C ATOM 0 H PHE A 56 -3.040 -1.771 -3.620 1.00 0.16 H new ATOM 0 HA PHE A 56 -1.895 0.050 -5.618 1.00 0.16 H new ATOM 0 HB2 PHE A 56 -0.150 0.653 -3.845 1.00 0.19 H new ATOM 0 HB3 PHE A 56 -1.742 1.344 -3.598 1.00 0.19 H new ATOM 0 HD1 PHE A 56 -3.205 0.509 -1.796 1.00 0.26 H new ATOM 0 HD2 PHE A 56 0.752 -0.995 -2.296 1.00 0.27 H new ATOM 0 HE1 PHE A 56 -3.274 -0.428 0.474 1.00 0.34 H new ATOM 0 HE2 PHE A 56 0.682 -1.928 -0.024 1.00 0.33 H new ATOM 0 HZ PHE A 56 -1.331 -1.646 1.362 1.00 0.36 H new ATOM 828 N SER A 57 0.354 -1.220 -5.604 1.00 0.23 N ATOM 829 CA SER A 57 1.492 -2.097 -5.788 1.00 0.27 C ATOM 830 C SER A 57 2.716 -1.476 -5.127 1.00 0.30 C ATOM 831 O SER A 57 2.894 -0.251 -5.153 1.00 0.51 O ATOM 832 CB SER A 57 1.754 -2.349 -7.274 1.00 0.37 C ATOM 833 OG SER A 57 1.980 -1.140 -7.978 1.00 1.08 O ATOM 0 H SER A 57 0.485 -0.283 -5.986 1.00 0.23 H new ATOM 0 HA SER A 57 1.278 -3.059 -5.323 1.00 0.27 H new ATOM 0 HB2 SER A 57 2.619 -3.002 -7.385 1.00 0.37 H new ATOM 0 HB3 SER A 57 0.902 -2.871 -7.711 1.00 0.37 H new ATOM 0 HG SER A 57 2.643 -1.291 -8.684 1.00 1.08 H new ATOM 839 N PHE A 58 3.541 -2.309 -4.519 1.00 0.21 N ATOM 840 CA PHE A 58 4.715 -1.835 -3.809 1.00 0.23 C ATOM 841 C PHE A 58 5.858 -2.825 -3.973 1.00 0.20 C ATOM 842 O PHE A 58 5.624 -3.987 -4.293 1.00 0.23 O ATOM 843 CB PHE A 58 4.397 -1.665 -2.323 1.00 0.29 C ATOM 844 CG PHE A 58 4.249 -2.973 -1.591 1.00 0.30 C ATOM 845 CD1 PHE A 58 3.104 -3.740 -1.732 1.00 0.33 C ATOM 846 CD2 PHE A 58 5.265 -3.441 -0.773 1.00 0.36 C ATOM 847 CE1 PHE A 58 2.978 -4.947 -1.073 1.00 0.37 C ATOM 848 CE2 PHE A 58 5.142 -4.646 -0.108 1.00 0.41 C ATOM 849 CZ PHE A 58 3.998 -5.400 -0.261 1.00 0.40 C ATOM 0 H PHE A 58 3.419 -3.322 -4.503 1.00 0.21 H new ATOM 0 HA PHE A 58 5.010 -0.872 -4.226 1.00 0.23 H new ATOM 0 HB2 PHE A 58 5.189 -1.082 -1.854 1.00 0.29 H new ATOM 0 HB3 PHE A 58 3.475 -1.092 -2.219 1.00 0.29 H new ATOM 0 HD1 PHE A 58 2.301 -3.390 -2.364 1.00 0.33 H new ATOM 0 HD2 PHE A 58 6.165 -2.856 -0.654 1.00 0.36 H new ATOM 0 HE1 PHE A 58 2.081 -5.537 -1.193 1.00 0.37 H new ATOM 0 HE2 PHE A 58 5.940 -4.996 0.530 1.00 0.41 H new ATOM 0 HZ PHE A 58 3.900 -6.344 0.254 1.00 0.40 H new ATOM 859 N ARG A 59 7.085 -2.383 -3.744 1.00 0.23 N ATOM 860 CA ARG A 59 8.221 -3.291 -3.810 1.00 0.29 C ATOM 861 C ARG A 59 8.693 -3.626 -2.411 1.00 0.38 C ATOM 862 O ARG A 59 8.374 -2.918 -1.455 1.00 0.53 O ATOM 863 CB ARG A 59 9.405 -2.690 -4.561 1.00 0.42 C ATOM 864 CG ARG A 59 9.048 -1.867 -5.778 1.00 0.59 C ATOM 865 CD ARG A 59 10.312 -1.392 -6.468 1.00 0.63 C ATOM 866 NE ARG A 59 11.325 -0.971 -5.494 1.00 1.59 N ATOM 867 CZ ARG A 59 11.995 0.176 -5.554 1.00 2.06 C ATOM 868 NH1 ARG A 59 11.750 1.036 -6.529 1.00 1.94 N ATOM 869 NH2 ARG A 59 12.900 0.467 -4.623 1.00 3.07 N ATOM 0 H ARG A 59 7.319 -1.417 -3.514 1.00 0.23 H new ATOM 0 HA ARG A 59 7.878 -4.179 -4.342 1.00 0.29 H new ATOM 0 HB2 ARG A 59 9.971 -2.063 -3.872 1.00 0.42 H new ATOM 0 HB3 ARG A 59 10.066 -3.499 -4.871 1.00 0.42 H new ATOM 0 HG2 ARG A 59 8.449 -2.462 -6.467 1.00 0.59 H new ATOM 0 HG3 ARG A 59 8.440 -1.011 -5.484 1.00 0.59 H new ATOM 0 HD2 ARG A 59 10.713 -2.193 -7.089 1.00 0.63 H new ATOM 0 HD3 ARG A 59 10.076 -0.561 -7.132 1.00 0.63 H new ATOM 0 HE ARG A 59 11.529 -1.601 -4.718 1.00 1.59 H new ATOM 0 HH11 ARG A 59 11.047 0.819 -7.235 1.00 1.94 H new ATOM 0 HH12 ARG A 59 12.264 1.916 -6.574 1.00 1.94 H new ATOM 0 HH21 ARG A 59 13.080 -0.190 -3.864 1.00 3.07 H new ATOM 0 HH22 ARG A 59 13.414 1.347 -4.669 1.00 3.07 H new ATOM 883 N LEU A 60 9.456 -4.697 -2.303 1.00 0.37 N ATOM 884 CA LEU A 60 10.138 -5.023 -1.068 1.00 0.46 C ATOM 885 C LEU A 60 11.633 -4.820 -1.224 1.00 0.59 C ATOM 886 O LEU A 60 12.285 -5.495 -2.024 1.00 0.71 O ATOM 887 CB LEU A 60 9.847 -6.457 -0.633 1.00 0.53 C ATOM 888 CG LEU A 60 8.604 -6.620 0.243 1.00 0.57 C ATOM 889 CD1 LEU A 60 8.355 -8.085 0.564 1.00 1.04 C ATOM 890 CD2 LEU A 60 8.764 -5.812 1.523 1.00 0.83 C ATOM 0 H LEU A 60 9.619 -5.359 -3.062 1.00 0.37 H new ATOM 0 HA LEU A 60 9.764 -4.353 -0.294 1.00 0.46 H new ATOM 0 HB2 LEU A 60 9.731 -7.076 -1.523 1.00 0.53 H new ATOM 0 HB3 LEU A 60 10.711 -6.840 -0.089 1.00 0.53 H new ATOM 0 HG LEU A 60 7.740 -6.246 -0.306 1.00 0.57 H new ATOM 0 HD11 LEU A 60 7.466 -8.175 1.188 1.00 1.04 H new ATOM 0 HD12 LEU A 60 8.206 -8.640 -0.362 1.00 1.04 H new ATOM 0 HD13 LEU A 60 9.215 -8.492 1.097 1.00 1.04 H new ATOM 0 HD21 LEU A 60 7.875 -5.932 2.143 1.00 0.83 H new ATOM 0 HD22 LEU A 60 9.638 -6.166 2.070 1.00 0.83 H new ATOM 0 HD23 LEU A 60 8.893 -4.759 1.275 1.00 0.83 H new ATOM 902 N ASP A 61 12.168 -3.888 -0.461 1.00 0.69 N ATOM 903 CA ASP A 61 13.583 -3.587 -0.504 1.00 0.92 C ATOM 904 C ASP A 61 14.318 -4.589 0.381 1.00 1.02 C ATOM 905 O ASP A 61 13.678 -5.310 1.143 1.00 0.96 O ATOM 906 CB ASP A 61 13.846 -2.143 -0.067 1.00 1.08 C ATOM 907 CG ASP A 61 13.200 -1.124 -0.993 1.00 1.45 C ATOM 908 OD1 ASP A 61 13.726 -0.906 -2.110 1.00 1.87 O ATOM 909 OD2 ASP A 61 12.174 -0.528 -0.607 1.00 1.77 O ATOM 0 H ASP A 61 11.638 -3.322 0.202 1.00 0.69 H new ATOM 0 HA ASP A 61 13.953 -3.676 -1.525 1.00 0.92 H new ATOM 0 HB2 ASP A 61 13.468 -1.999 0.945 1.00 1.08 H new ATOM 0 HB3 ASP A 61 14.921 -1.968 -0.034 1.00 1.08 H new ATOM 914 N PRO A 62 15.657 -4.658 0.305 1.00 1.24 N ATOM 915 CA PRO A 62 16.434 -5.750 0.915 1.00 1.37 C ATOM 916 C PRO A 62 16.180 -5.952 2.415 1.00 1.40 C ATOM 917 O PRO A 62 16.379 -7.049 2.935 1.00 1.57 O ATOM 918 CB PRO A 62 17.889 -5.338 0.669 1.00 1.62 C ATOM 919 CG PRO A 62 17.827 -4.428 -0.507 1.00 1.62 C ATOM 920 CD PRO A 62 16.531 -3.683 -0.368 1.00 1.42 C ATOM 0 HA PRO A 62 16.154 -6.708 0.476 1.00 1.37 H new ATOM 0 HB2 PRO A 62 18.311 -4.834 1.539 1.00 1.62 H new ATOM 0 HB3 PRO A 62 18.518 -6.205 0.467 1.00 1.62 H new ATOM 0 HG2 PRO A 62 18.675 -3.743 -0.518 1.00 1.62 H new ATOM 0 HG3 PRO A 62 17.859 -4.990 -1.440 1.00 1.62 H new ATOM 0 HD2 PRO A 62 16.650 -2.774 0.221 1.00 1.42 H new ATOM 0 HD3 PRO A 62 16.131 -3.385 -1.337 1.00 1.42 H new ATOM 928 N HIS A 63 15.714 -4.915 3.103 1.00 1.30 N ATOM 929 CA HIS A 63 15.478 -5.003 4.545 1.00 1.38 C ATOM 930 C HIS A 63 14.073 -5.504 4.842 1.00 1.28 C ATOM 931 O HIS A 63 13.745 -5.830 5.980 1.00 1.42 O ATOM 932 CB HIS A 63 15.672 -3.642 5.214 1.00 1.49 C ATOM 933 CG HIS A 63 17.052 -3.410 5.741 1.00 1.71 C ATOM 934 ND1 HIS A 63 17.426 -3.716 7.032 1.00 2.10 N ATOM 935 CD2 HIS A 63 18.149 -2.885 5.149 1.00 1.99 C ATOM 936 CE1 HIS A 63 18.692 -3.385 7.212 1.00 2.43 C ATOM 937 NE2 HIS A 63 19.152 -2.879 6.085 1.00 2.36 N ATOM 0 H HIS A 63 15.493 -4.008 2.692 1.00 1.30 H new ATOM 0 HA HIS A 63 16.203 -5.711 4.947 1.00 1.38 H new ATOM 0 HB2 HIS A 63 15.433 -2.859 4.495 1.00 1.49 H new ATOM 0 HB3 HIS A 63 14.961 -3.548 6.035 1.00 1.49 H new ATOM 0 HD2 HIS A 63 18.222 -2.536 4.130 1.00 1.99 H new ATOM 0 HE1 HIS A 63 19.254 -3.508 8.126 1.00 2.43 H new ATOM 0 HE2 HIS A 63 20.101 -2.538 5.933 1.00 2.36 H new ATOM 946 N GLY A 64 13.252 -5.578 3.810 1.00 1.08 N ATOM 947 CA GLY A 64 11.849 -5.887 4.001 1.00 1.04 C ATOM 948 C GLY A 64 11.030 -4.619 4.046 1.00 0.92 C ATOM 949 O GLY A 64 9.984 -4.557 4.691 1.00 1.01 O ATOM 0 H GLY A 64 13.530 -5.430 2.840 1.00 1.08 H new ATOM 0 HA2 GLY A 64 11.497 -6.525 3.191 1.00 1.04 H new ATOM 0 HA3 GLY A 64 11.716 -6.446 4.927 1.00 1.04 H new ATOM 953 N MET A 65 11.533 -3.605 3.358 1.00 0.80 N ATOM 954 CA MET A 65 10.904 -2.294 3.330 1.00 0.75 C ATOM 955 C MET A 65 9.896 -2.224 2.203 1.00 0.57 C ATOM 956 O MET A 65 10.094 -2.826 1.150 1.00 0.53 O ATOM 957 CB MET A 65 11.959 -1.205 3.145 1.00 0.88 C ATOM 958 CG MET A 65 13.034 -1.220 4.212 1.00 1.22 C ATOM 959 SD MET A 65 14.273 0.069 3.977 1.00 1.93 S ATOM 960 CE MET A 65 13.268 1.545 4.133 1.00 2.74 C ATOM 0 H MET A 65 12.387 -3.668 2.804 1.00 0.80 H new ATOM 0 HA MET A 65 10.392 -2.135 4.279 1.00 0.75 H new ATOM 0 HB2 MET A 65 12.426 -1.325 2.168 1.00 0.88 H new ATOM 0 HB3 MET A 65 11.469 -0.231 3.147 1.00 0.88 H new ATOM 0 HG2 MET A 65 12.570 -1.097 5.190 1.00 1.22 H new ATOM 0 HG3 MET A 65 13.525 -2.193 4.213 1.00 1.22 H new ATOM 0 HE1 MET A 65 13.907 2.397 4.366 1.00 2.74 H new ATOM 0 HE2 MET A 65 12.745 1.730 3.195 1.00 2.74 H new ATOM 0 HE3 MET A 65 12.541 1.407 4.933 1.00 2.74 H new ATOM 970 N ALA A 66 8.828 -1.483 2.421 1.00 0.52 N ATOM 971 CA ALA A 66 7.764 -1.389 1.446 1.00 0.43 C ATOM 972 C ALA A 66 7.753 -0.013 0.794 1.00 0.36 C ATOM 973 O ALA A 66 7.632 1.005 1.471 1.00 0.42 O ATOM 974 CB ALA A 66 6.432 -1.682 2.113 1.00 0.54 C ATOM 0 H ALA A 66 8.675 -0.936 3.268 1.00 0.52 H new ATOM 0 HA ALA A 66 7.934 -2.127 0.662 1.00 0.43 H new ATOM 0 HB1 ALA A 66 5.632 -1.610 1.376 1.00 0.54 H new ATOM 0 HB2 ALA A 66 6.449 -2.688 2.533 1.00 0.54 H new ATOM 0 HB3 ALA A 66 6.257 -0.959 2.909 1.00 0.54 H new ATOM 980 N THR A 67 7.898 0.017 -0.518 1.00 0.30 N ATOM 981 CA THR A 67 7.883 1.266 -1.255 1.00 0.30 C ATOM 982 C THR A 67 6.748 1.257 -2.274 1.00 0.25 C ATOM 983 O THR A 67 6.635 0.336 -3.082 1.00 0.26 O ATOM 984 CB THR A 67 9.240 1.519 -1.954 1.00 0.36 C ATOM 985 OG1 THR A 67 9.238 2.787 -2.627 1.00 0.71 O ATOM 986 CG2 THR A 67 9.568 0.419 -2.943 1.00 0.66 C ATOM 0 H THR A 67 8.028 -0.813 -1.096 1.00 0.30 H new ATOM 0 HA THR A 67 7.717 2.079 -0.548 1.00 0.30 H new ATOM 0 HB THR A 67 10.006 1.526 -1.179 1.00 0.36 H new ATOM 0 HG1 THR A 67 10.105 2.928 -3.061 1.00 0.71 H new ATOM 0 HG21 THR A 67 10.528 0.629 -3.416 1.00 0.66 H new ATOM 0 HG22 THR A 67 9.622 -0.536 -2.420 1.00 0.66 H new ATOM 0 HG23 THR A 67 8.791 0.372 -3.706 1.00 0.66 H new ATOM 994 N LEU A 68 5.900 2.271 -2.224 1.00 0.24 N ATOM 995 CA LEU A 68 4.756 2.341 -3.118 1.00 0.23 C ATOM 996 C LEU A 68 5.204 2.658 -4.530 1.00 0.22 C ATOM 997 O LEU A 68 6.135 3.435 -4.738 1.00 0.34 O ATOM 998 CB LEU A 68 3.749 3.396 -2.657 1.00 0.27 C ATOM 999 CG LEU A 68 2.944 3.032 -1.412 1.00 0.56 C ATOM 1000 CD1 LEU A 68 2.011 4.171 -1.036 1.00 1.18 C ATOM 1001 CD2 LEU A 68 2.155 1.754 -1.650 1.00 1.09 C ATOM 0 H LEU A 68 5.982 3.055 -1.576 1.00 0.24 H new ATOM 0 HA LEU A 68 4.270 1.366 -3.100 1.00 0.23 H new ATOM 0 HB2 LEU A 68 4.285 4.325 -2.464 1.00 0.27 H new ATOM 0 HB3 LEU A 68 3.054 3.592 -3.474 1.00 0.27 H new ATOM 0 HG LEU A 68 3.635 2.864 -0.586 1.00 0.56 H new ATOM 0 HD11 LEU A 68 1.443 3.898 -0.147 1.00 1.18 H new ATOM 0 HD12 LEU A 68 2.596 5.068 -0.832 1.00 1.18 H new ATOM 0 HD13 LEU A 68 1.324 4.365 -1.860 1.00 1.18 H new ATOM 0 HD21 LEU A 68 1.586 1.506 -0.754 1.00 1.09 H new ATOM 0 HD22 LEU A 68 1.471 1.899 -2.486 1.00 1.09 H new ATOM 0 HD23 LEU A 68 2.842 0.940 -1.880 1.00 1.09 H new ATOM 1013 N VAL A 69 4.556 2.037 -5.491 1.00 0.21 N ATOM 1014 CA VAL A 69 4.842 2.296 -6.886 1.00 0.23 C ATOM 1015 C VAL A 69 3.658 3.003 -7.530 1.00 0.23 C ATOM 1016 O VAL A 69 3.796 4.089 -8.093 1.00 0.30 O ATOM 1017 CB VAL A 69 5.134 0.987 -7.638 1.00 0.29 C ATOM 1018 CG1 VAL A 69 5.617 1.272 -9.052 1.00 1.01 C ATOM 1019 CG2 VAL A 69 6.148 0.148 -6.870 1.00 0.98 C ATOM 0 H VAL A 69 3.824 1.345 -5.331 1.00 0.21 H new ATOM 0 HA VAL A 69 5.725 2.932 -6.944 1.00 0.23 H new ATOM 0 HB VAL A 69 4.208 0.417 -7.712 1.00 0.29 H new ATOM 0 HG11 VAL A 69 5.817 0.331 -9.565 1.00 1.01 H new ATOM 0 HG12 VAL A 69 4.850 1.824 -9.594 1.00 1.01 H new ATOM 0 HG13 VAL A 69 6.531 1.865 -9.012 1.00 1.01 H new ATOM 0 HG21 VAL A 69 6.344 -0.775 -7.415 1.00 0.98 H new ATOM 0 HG22 VAL A 69 7.076 0.709 -6.761 1.00 0.98 H new ATOM 0 HG23 VAL A 69 5.750 -0.091 -5.884 1.00 0.98 H new ATOM 1029 N THR A 70 2.489 2.388 -7.410 1.00 0.19 N ATOM 1030 CA THR A 70 1.256 2.948 -7.947 1.00 0.21 C ATOM 1031 C THR A 70 0.087 2.581 -7.045 1.00 0.22 C ATOM 1032 O THR A 70 0.058 1.482 -6.486 1.00 0.32 O ATOM 1033 CB THR A 70 0.974 2.448 -9.383 1.00 0.28 C ATOM 1034 OG1 THR A 70 1.190 1.032 -9.476 1.00 0.42 O ATOM 1035 CG2 THR A 70 1.852 3.162 -10.396 1.00 0.37 C ATOM 0 H THR A 70 2.369 1.491 -6.940 1.00 0.19 H new ATOM 0 HA THR A 70 1.375 4.031 -7.985 1.00 0.21 H new ATOM 0 HB THR A 70 -0.069 2.669 -9.608 1.00 0.28 H new ATOM 0 HG1 THR A 70 1.336 0.664 -8.580 1.00 0.42 H new ATOM 0 HG21 THR A 70 1.631 2.789 -11.396 1.00 0.37 H new ATOM 0 HG22 THR A 70 1.656 4.233 -10.357 1.00 0.37 H new ATOM 0 HG23 THR A 70 2.901 2.977 -10.163 1.00 0.37 H new ATOM 1043 N VAL A 71 -0.864 3.494 -6.887 1.00 0.20 N ATOM 1044 CA VAL A 71 -2.009 3.246 -6.025 1.00 0.20 C ATOM 1045 C VAL A 71 -3.294 3.831 -6.620 1.00 0.20 C ATOM 1046 O VAL A 71 -3.326 4.977 -7.077 1.00 0.25 O ATOM 1047 CB VAL A 71 -1.772 3.813 -4.604 1.00 0.24 C ATOM 1048 CG1 VAL A 71 -1.564 5.316 -4.629 1.00 0.32 C ATOM 1049 CG2 VAL A 71 -2.920 3.454 -3.684 1.00 0.24 C ATOM 0 H VAL A 71 -0.864 4.407 -7.342 1.00 0.20 H new ATOM 0 HA VAL A 71 -2.129 2.165 -5.951 1.00 0.20 H new ATOM 0 HB VAL A 71 -0.860 3.357 -4.219 1.00 0.24 H new ATOM 0 HG11 VAL A 71 -1.401 5.678 -3.614 1.00 0.32 H new ATOM 0 HG12 VAL A 71 -0.695 5.553 -5.243 1.00 0.32 H new ATOM 0 HG13 VAL A 71 -2.447 5.799 -5.049 1.00 0.32 H new ATOM 0 HG21 VAL A 71 -2.732 3.863 -2.691 1.00 0.24 H new ATOM 0 HG22 VAL A 71 -3.847 3.871 -4.079 1.00 0.24 H new ATOM 0 HG23 VAL A 71 -3.009 2.370 -3.619 1.00 0.24 H new ATOM 1059 N ALA A 72 -4.347 3.029 -6.619 1.00 0.23 N ATOM 1060 CA ALA A 72 -5.642 3.457 -7.122 1.00 0.27 C ATOM 1061 C ALA A 72 -6.704 3.306 -6.040 1.00 0.26 C ATOM 1062 O ALA A 72 -6.770 2.276 -5.366 1.00 0.24 O ATOM 1063 CB ALA A 72 -6.017 2.661 -8.363 1.00 0.29 C ATOM 0 H ALA A 72 -4.329 2.070 -6.272 1.00 0.23 H new ATOM 0 HA ALA A 72 -5.581 4.510 -7.398 1.00 0.27 H new ATOM 0 HB1 ALA A 72 -6.989 2.993 -8.728 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -5.266 2.818 -9.137 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -6.065 1.601 -8.114 1.00 0.29 H new ATOM 1069 N PRO A 73 -7.525 4.344 -5.843 1.00 0.37 N ATOM 1070 CA PRO A 73 -8.607 4.329 -4.852 1.00 0.42 C ATOM 1071 C PRO A 73 -9.605 3.199 -5.101 1.00 0.40 C ATOM 1072 O PRO A 73 -10.130 3.050 -6.205 1.00 0.52 O ATOM 1073 CB PRO A 73 -9.279 5.695 -5.041 1.00 0.59 C ATOM 1074 CG PRO A 73 -8.232 6.546 -5.664 1.00 0.81 C ATOM 1075 CD PRO A 73 -7.458 5.628 -6.561 1.00 0.50 C ATOM 0 HA PRO A 73 -8.235 4.160 -3.841 1.00 0.42 H new ATOM 0 HB2 PRO A 73 -10.159 5.619 -5.679 1.00 0.59 H new ATOM 0 HB3 PRO A 73 -9.611 6.109 -4.089 1.00 0.59 H new ATOM 0 HG2 PRO A 73 -8.676 7.366 -6.229 1.00 0.81 H new ATOM 0 HG3 PRO A 73 -7.587 6.993 -4.908 1.00 0.81 H new ATOM 0 HD2 PRO A 73 -7.903 5.561 -7.554 1.00 0.50 H new ATOM 0 HD3 PRO A 73 -6.430 5.964 -6.695 1.00 0.50 H new ATOM 1083 N GLN A 74 -9.856 2.413 -4.065 1.00 0.39 N ATOM 1084 CA GLN A 74 -10.759 1.274 -4.149 1.00 0.42 C ATOM 1085 C GLN A 74 -11.920 1.463 -3.192 1.00 0.38 C ATOM 1086 O GLN A 74 -11.954 2.417 -2.413 1.00 0.49 O ATOM 1087 CB GLN A 74 -10.035 -0.028 -3.805 1.00 0.59 C ATOM 1088 CG GLN A 74 -9.437 -0.024 -2.414 1.00 0.72 C ATOM 1089 CD GLN A 74 -9.566 -1.343 -1.692 1.00 0.55 C ATOM 1090 OE1 GLN A 74 -10.533 -1.575 -0.980 1.00 1.08 O ATOM 1091 NE2 GLN A 74 -8.586 -2.207 -1.852 1.00 0.47 N ATOM 0 H GLN A 74 -9.440 2.546 -3.143 1.00 0.39 H new ATOM 0 HA GLN A 74 -11.127 1.212 -5.173 1.00 0.42 H new ATOM 0 HB2 GLN A 74 -10.734 -0.860 -3.891 1.00 0.59 H new ATOM 0 HB3 GLN A 74 -9.243 -0.200 -4.534 1.00 0.59 H new ATOM 0 HG2 GLN A 74 -8.382 0.240 -2.483 1.00 0.72 H new ATOM 0 HG3 GLN A 74 -9.922 0.752 -1.822 1.00 0.72 H new ATOM 0 HE21 GLN A 74 -7.796 -1.976 -2.455 1.00 0.47 H new ATOM 0 HE22 GLN A 74 -8.617 -3.107 -1.373 1.00 0.47 H new ATOM 1100 N VAL A 75 -12.855 0.540 -3.252 1.00 0.41 N ATOM 1101 CA VAL A 75 -14.029 0.567 -2.396 1.00 0.54 C ATOM 1102 C VAL A 75 -14.283 -0.836 -1.857 1.00 0.60 C ATOM 1103 O VAL A 75 -15.187 -1.544 -2.309 1.00 0.78 O ATOM 1104 CB VAL A 75 -15.270 1.112 -3.143 1.00 0.73 C ATOM 1105 CG1 VAL A 75 -15.125 2.609 -3.363 1.00 1.32 C ATOM 1106 CG2 VAL A 75 -15.468 0.403 -4.478 1.00 1.64 C ATOM 0 H VAL A 75 -12.826 -0.252 -3.894 1.00 0.41 H new ATOM 0 HA VAL A 75 -13.843 1.247 -1.564 1.00 0.54 H new ATOM 0 HB VAL A 75 -16.149 0.920 -2.527 1.00 0.73 H new ATOM 0 HG11 VAL A 75 -16.002 2.986 -3.889 1.00 1.32 H new ATOM 0 HG12 VAL A 75 -15.036 3.111 -2.400 1.00 1.32 H new ATOM 0 HG13 VAL A 75 -14.233 2.805 -3.958 1.00 1.32 H new ATOM 0 HG21 VAL A 75 -16.348 0.808 -4.978 1.00 1.64 H new ATOM 0 HG22 VAL A 75 -14.590 0.557 -5.106 1.00 1.64 H new ATOM 0 HG23 VAL A 75 -15.608 -0.664 -4.306 1.00 1.64 H new