USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 287 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 Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 69 GLN : amide:sc= -2.92 K(o=-2.9,f=-3.8!) USER MOD Single : A 71 GLN : amide:sc= -0.145 K(o=-0.14,f=-0.79) USER MOD Single : A 72 GLN : amide:sc= -0.645 X(o=-0.64,f=-0.21) USER MOD Single : A 76 MET CE :methyl 164:sc= -0.0966 (180deg=-0.47) USER MOD Single : A 79 GLN : amide:sc= -1.13 K(o=-1.1,f=-0.012) USER MOD Single : A 84 SER OG : rot -170:sc= -0.222 USER MOD Single : A 89 GLN : amide:sc= -0.0926 K(o=-0.093,f=-1.9!) USER MOD Single : A 91 THR OG1 : rot -82:sc= 0.361 USER MOD Single : A 96 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 36 N TRP A 66 -3.565 7.908 -0.287 1.00 0.32 N ATOM 37 CA TRP A 66 -3.152 6.552 -0.646 1.00 0.17 C ATOM 38 C TRP A 66 -4.259 5.525 -0.421 1.00 0.15 C ATOM 39 O TRP A 66 -4.016 4.330 -0.493 1.00 0.16 O ATOM 40 CB TRP A 66 -1.896 6.147 0.129 1.00 0.37 C ATOM 41 CG TRP A 66 -0.719 7.044 -0.134 1.00 0.29 C ATOM 42 CD1 TRP A 66 0.065 7.051 -1.247 1.00 0.60 C ATOM 43 CD2 TRP A 66 -0.193 8.058 0.734 1.00 0.73 C ATOM 44 NE1 TRP A 66 1.048 8.005 -1.129 1.00 0.61 N ATOM 45 CE2 TRP A 66 0.909 8.638 0.077 1.00 0.47 C ATOM 46 CE3 TRP A 66 -0.548 8.535 1.998 1.00 1.45 C ATOM 47 CZ2 TRP A 66 1.659 9.666 0.644 1.00 0.75 C ATOM 48 CZ3 TRP A 66 0.197 9.555 2.560 1.00 1.79 C ATOM 49 CH2 TRP A 66 1.290 10.110 1.882 1.00 1.41 C ATOM 0 HA TRP A 66 -2.930 6.564 -1.713 1.00 0.17 H new ATOM 0 HB2 TRP A 66 -2.118 6.154 1.196 1.00 0.37 H new ATOM 0 HB3 TRP A 66 -1.630 5.123 -0.134 1.00 0.37 H new ATOM 0 HD1 TRP A 66 -0.066 6.401 -2.099 1.00 0.60 H new ATOM 0 HE1 TRP A 66 1.764 8.208 -1.826 1.00 0.61 H new ATOM 0 HE3 TRP A 66 -1.390 8.114 2.527 1.00 1.45 H new ATOM 0 HZ2 TRP A 66 2.502 10.096 0.124 1.00 0.75 H new ATOM 0 HZ3 TRP A 66 -0.068 9.930 3.538 1.00 1.79 H new ATOM 0 HH2 TRP A 66 1.853 10.906 2.348 1.00 1.41 H new ATOM 60 N GLN A 67 -5.476 5.991 -0.186 1.00 0.25 N ATOM 61 CA GLN A 67 -6.592 5.096 0.095 1.00 0.32 C ATOM 62 C GLN A 67 -7.104 4.370 -1.154 1.00 0.31 C ATOM 63 O GLN A 67 -7.484 3.204 -1.057 1.00 0.34 O ATOM 64 CB GLN A 67 -7.714 5.838 0.807 1.00 0.42 C ATOM 65 CG GLN A 67 -7.400 6.071 2.272 1.00 0.77 C ATOM 66 CD GLN A 67 -8.394 6.987 2.956 1.00 1.15 C ATOM 67 OE1 GLN A 67 -9.565 7.047 2.591 1.00 1.69 O ATOM 68 NE2 GLN A 67 -7.926 7.710 3.961 1.00 1.75 N ATOM 0 H GLN A 67 -5.718 6.982 -0.184 1.00 0.25 H new ATOM 0 HA GLN A 67 -6.214 4.321 0.762 1.00 0.32 H new ATOM 0 HB2 GLN A 67 -7.884 6.796 0.316 1.00 0.42 H new ATOM 0 HB3 GLN A 67 -8.638 5.267 0.721 1.00 0.42 H new ATOM 0 HG2 GLN A 67 -7.383 5.112 2.790 1.00 0.77 H new ATOM 0 HG3 GLN A 67 -6.401 6.499 2.359 1.00 0.77 H new ATOM 0 HE21 GLN A 67 -6.946 7.631 4.233 1.00 1.75 H new ATOM 0 HE22 GLN A 67 -8.545 8.346 4.463 1.00 1.75 H new ATOM 77 N PRO A 68 -7.137 5.013 -2.345 1.00 0.33 N ATOM 78 CA PRO A 68 -7.392 4.285 -3.593 1.00 0.38 C ATOM 79 C PRO A 68 -6.361 3.179 -3.786 1.00 0.31 C ATOM 80 O PRO A 68 -6.653 2.110 -4.327 1.00 0.34 O ATOM 81 CB PRO A 68 -7.243 5.352 -4.681 1.00 0.48 C ATOM 82 CG PRO A 68 -7.475 6.648 -3.986 1.00 0.49 C ATOM 83 CD PRO A 68 -6.990 6.464 -2.576 1.00 0.37 C ATOM 0 HA PRO A 68 -8.369 3.803 -3.607 1.00 0.38 H new ATOM 0 HB2 PRO A 68 -6.252 5.319 -5.133 1.00 0.48 H new ATOM 0 HB3 PRO A 68 -7.965 5.200 -5.484 1.00 0.48 H new ATOM 0 HG2 PRO A 68 -6.936 7.456 -4.480 1.00 0.49 H new ATOM 0 HG3 PRO A 68 -8.532 6.914 -4.002 1.00 0.49 H new ATOM 0 HD2 PRO A 68 -5.955 6.785 -2.463 1.00 0.37 H new ATOM 0 HD3 PRO A 68 -7.583 7.045 -1.869 1.00 0.37 H new ATOM 91 N GLN A 69 -5.155 3.456 -3.302 1.00 0.26 N ATOM 92 CA GLN A 69 -4.054 2.506 -3.330 1.00 0.24 C ATOM 93 C GLN A 69 -4.271 1.427 -2.276 1.00 0.23 C ATOM 94 O GLN A 69 -4.036 0.250 -2.529 1.00 0.32 O ATOM 95 CB GLN A 69 -2.723 3.228 -3.084 1.00 0.22 C ATOM 96 CG GLN A 69 -2.229 4.091 -4.244 1.00 0.30 C ATOM 97 CD GLN A 69 -3.162 5.233 -4.605 1.00 0.69 C ATOM 98 OE1 GLN A 69 -3.103 6.311 -4.014 1.00 1.47 O ATOM 99 NE2 GLN A 69 -3.997 5.014 -5.606 1.00 1.45 N ATOM 0 H GLN A 69 -4.915 4.352 -2.877 1.00 0.26 H new ATOM 0 HA GLN A 69 -4.018 2.037 -4.313 1.00 0.24 H new ATOM 0 HB2 GLN A 69 -2.828 3.859 -2.201 1.00 0.22 H new ATOM 0 HB3 GLN A 69 -1.961 2.483 -2.855 1.00 0.22 H new ATOM 0 HG2 GLN A 69 -1.252 4.501 -3.988 1.00 0.30 H new ATOM 0 HG3 GLN A 69 -2.090 3.458 -5.121 1.00 0.30 H new ATOM 0 HE21 GLN A 69 -4.012 4.105 -6.068 1.00 1.45 H new ATOM 0 HE22 GLN A 69 -4.626 5.754 -5.917 1.00 1.45 H new ATOM 108 N LEU A 70 -4.720 1.825 -1.091 1.00 0.20 N ATOM 109 CA LEU A 70 -5.119 0.853 -0.076 1.00 0.25 C ATOM 110 C LEU A 70 -6.126 -0.094 -0.685 1.00 0.25 C ATOM 111 O LEU A 70 -5.995 -1.309 -0.589 1.00 0.28 O ATOM 112 CB LEU A 70 -5.753 1.528 1.147 1.00 0.29 C ATOM 113 CG LEU A 70 -4.923 2.621 1.786 1.00 0.30 C ATOM 114 CD1 LEU A 70 -5.512 3.026 3.125 1.00 0.42 C ATOM 115 CD2 LEU A 70 -3.466 2.199 1.934 1.00 0.35 C ATOM 0 H LEU A 70 -4.817 2.801 -0.810 1.00 0.20 H new ATOM 0 HA LEU A 70 -4.226 0.324 0.257 1.00 0.25 H new ATOM 0 HB2 LEU A 70 -6.714 1.950 0.851 1.00 0.29 H new ATOM 0 HB3 LEU A 70 -5.958 0.764 1.897 1.00 0.29 H new ATOM 0 HG LEU A 70 -4.946 3.488 1.126 1.00 0.30 H new ATOM 0 HD11 LEU A 70 -4.901 3.813 3.568 1.00 0.42 H new ATOM 0 HD12 LEU A 70 -6.528 3.394 2.979 1.00 0.42 H new ATOM 0 HD13 LEU A 70 -5.531 2.163 3.790 1.00 0.42 H new ATOM 0 HD21 LEU A 70 -2.898 3.007 2.396 1.00 0.35 H new ATOM 0 HD22 LEU A 70 -3.407 1.309 2.561 1.00 0.35 H new ATOM 0 HD23 LEU A 70 -3.049 1.979 0.951 1.00 0.35 H new ATOM 127 N GLN A 71 -7.114 0.488 -1.353 1.00 0.26 N ATOM 128 CA GLN A 71 -8.177 -0.268 -1.970 1.00 0.28 C ATOM 129 C GLN A 71 -7.628 -1.198 -3.056 1.00 0.23 C ATOM 130 O GLN A 71 -8.228 -2.222 -3.366 1.00 0.23 O ATOM 131 CB GLN A 71 -9.211 0.691 -2.555 1.00 0.35 C ATOM 132 CG GLN A 71 -10.480 0.014 -3.031 1.00 1.25 C ATOM 133 CD GLN A 71 -11.202 -0.717 -1.917 1.00 1.82 C ATOM 134 OE1 GLN A 71 -11.122 -0.332 -0.749 1.00 2.46 O ATOM 135 NE2 GLN A 71 -11.919 -1.771 -2.267 1.00 2.48 N ATOM 0 H GLN A 71 -7.194 1.497 -1.478 1.00 0.26 H new ATOM 0 HA GLN A 71 -8.654 -0.889 -1.212 1.00 0.28 H new ATOM 0 HB2 GLN A 71 -9.469 1.435 -1.801 1.00 0.35 H new ATOM 0 HB3 GLN A 71 -8.762 1.227 -3.391 1.00 0.35 H new ATOM 0 HG2 GLN A 71 -11.146 0.761 -3.462 1.00 1.25 H new ATOM 0 HG3 GLN A 71 -10.235 -0.691 -3.825 1.00 1.25 H new ATOM 0 HE21 GLN A 71 -11.960 -2.058 -3.245 1.00 2.48 H new ATOM 0 HE22 GLN A 71 -12.431 -2.297 -1.559 1.00 2.48 H new ATOM 144 N GLN A 72 -6.473 -0.840 -3.608 1.00 0.25 N ATOM 145 CA GLN A 72 -5.807 -1.648 -4.613 1.00 0.27 C ATOM 146 C GLN A 72 -5.349 -2.969 -4.011 1.00 0.29 C ATOM 147 O GLN A 72 -5.316 -4.000 -4.681 1.00 0.42 O ATOM 148 CB GLN A 72 -4.620 -0.872 -5.168 1.00 0.33 C ATOM 149 CG GLN A 72 -4.938 -0.028 -6.387 1.00 1.05 C ATOM 150 CD GLN A 72 -5.281 -0.867 -7.601 1.00 1.27 C ATOM 151 OE1 GLN A 72 -4.401 -1.237 -8.377 1.00 2.02 O ATOM 152 NE2 GLN A 72 -6.556 -1.176 -7.780 1.00 1.32 N ATOM 0 H GLN A 72 -5.976 0.018 -3.369 1.00 0.25 H new ATOM 0 HA GLN A 72 -6.502 -1.870 -5.423 1.00 0.27 H new ATOM 0 HB2 GLN A 72 -4.227 -0.224 -4.385 1.00 0.33 H new ATOM 0 HB3 GLN A 72 -3.829 -1.577 -5.425 1.00 0.33 H new ATOM 0 HG2 GLN A 72 -5.774 0.633 -6.159 1.00 1.05 H new ATOM 0 HG3 GLN A 72 -4.083 0.607 -6.618 1.00 1.05 H new ATOM 0 HE21 GLN A 72 -7.258 -0.851 -7.115 1.00 1.32 H new ATOM 0 HE22 GLN A 72 -6.836 -1.739 -8.583 1.00 1.32 H new ATOM 161 N LEU A 73 -5.011 -2.929 -2.730 1.00 0.23 N ATOM 162 CA LEU A 73 -4.590 -4.121 -2.017 1.00 0.28 C ATOM 163 C LEU A 73 -5.779 -4.755 -1.306 1.00 0.28 C ATOM 164 O LEU A 73 -5.872 -5.976 -1.193 1.00 0.31 O ATOM 165 CB LEU A 73 -3.482 -3.782 -1.019 1.00 0.38 C ATOM 166 CG LEU A 73 -2.265 -3.077 -1.624 1.00 0.44 C ATOM 167 CD1 LEU A 73 -1.105 -3.065 -0.642 1.00 0.83 C ATOM 168 CD2 LEU A 73 -1.858 -3.736 -2.933 1.00 0.55 C ATOM 0 H LEU A 73 -5.021 -2.080 -2.164 1.00 0.23 H new ATOM 0 HA LEU A 73 -4.194 -4.838 -2.736 1.00 0.28 H new ATOM 0 HB2 LEU A 73 -3.899 -3.148 -0.236 1.00 0.38 H new ATOM 0 HB3 LEU A 73 -3.150 -4.703 -0.540 1.00 0.38 H new ATOM 0 HG LEU A 73 -2.540 -2.044 -1.835 1.00 0.44 H new ATOM 0 HD11 LEU A 73 -0.251 -2.559 -1.093 1.00 0.83 H new ATOM 0 HD12 LEU A 73 -1.401 -2.538 0.265 1.00 0.83 H new ATOM 0 HD13 LEU A 73 -0.829 -4.090 -0.392 1.00 0.83 H new ATOM 0 HD21 LEU A 73 -0.991 -3.220 -3.346 1.00 0.55 H new ATOM 0 HD22 LEU A 73 -1.606 -4.781 -2.751 1.00 0.55 H new ATOM 0 HD23 LEU A 73 -2.685 -3.680 -3.641 1.00 0.55 H new ATOM 180 N ARG A 74 -6.698 -3.917 -0.841 1.00 0.29 N ATOM 181 CA ARG A 74 -7.951 -4.383 -0.255 1.00 0.36 C ATOM 182 C ARG A 74 -8.754 -5.166 -1.294 1.00 0.35 C ATOM 183 O ARG A 74 -9.597 -5.998 -0.958 1.00 0.43 O ATOM 184 CB ARG A 74 -8.749 -3.188 0.280 1.00 0.42 C ATOM 185 CG ARG A 74 -8.015 -2.447 1.389 1.00 0.48 C ATOM 186 CD ARG A 74 -8.427 -0.984 1.483 1.00 0.55 C ATOM 187 NE ARG A 74 -9.734 -0.790 2.105 1.00 0.95 N ATOM 188 CZ ARG A 74 -9.926 -0.037 3.188 1.00 1.09 C ATOM 189 NH1 ARG A 74 -8.888 0.427 3.871 1.00 1.36 N ATOM 190 NH2 ARG A 74 -11.153 0.217 3.616 1.00 1.50 N ATOM 0 H ARG A 74 -6.598 -2.902 -0.859 1.00 0.29 H new ATOM 0 HA ARG A 74 -7.738 -5.051 0.579 1.00 0.36 H new ATOM 0 HB2 ARG A 74 -8.957 -2.498 -0.538 1.00 0.42 H new ATOM 0 HB3 ARG A 74 -9.711 -3.536 0.655 1.00 0.42 H new ATOM 0 HG2 ARG A 74 -8.211 -2.939 2.342 1.00 0.48 H new ATOM 0 HG3 ARG A 74 -6.941 -2.508 1.214 1.00 0.48 H new ATOM 0 HD2 ARG A 74 -7.676 -0.438 2.054 1.00 0.55 H new ATOM 0 HD3 ARG A 74 -8.441 -0.553 0.482 1.00 0.55 H new ATOM 0 HE ARG A 74 -10.541 -1.255 1.689 1.00 0.95 H new ATOM 0 HH11 ARG A 74 -7.939 0.208 3.568 1.00 1.36 H new ATOM 0 HH12 ARG A 74 -9.039 1.003 4.699 1.00 1.36 H new ATOM 0 HH21 ARG A 74 -11.956 -0.164 3.116 1.00 1.50 H new ATOM 0 HH22 ARG A 74 -11.295 0.794 4.445 1.00 1.50 H new ATOM 204 N ASP A 75 -8.462 -4.895 -2.561 1.00 0.32 N ATOM 205 CA ASP A 75 -9.021 -5.654 -3.676 1.00 0.38 C ATOM 206 C ASP A 75 -8.432 -7.061 -3.722 1.00 0.36 C ATOM 207 O ASP A 75 -9.143 -8.036 -3.952 1.00 0.41 O ATOM 208 CB ASP A 75 -8.734 -4.933 -4.996 1.00 0.45 C ATOM 209 CG ASP A 75 -9.100 -5.761 -6.211 1.00 0.66 C ATOM 210 OD1 ASP A 75 -10.258 -5.674 -6.667 1.00 0.83 O ATOM 211 OD2 ASP A 75 -8.228 -6.494 -6.724 1.00 0.75 O ATOM 0 H ASP A 75 -7.832 -4.145 -2.845 1.00 0.32 H new ATOM 0 HA ASP A 75 -10.099 -5.731 -3.531 1.00 0.38 H new ATOM 0 HB2 ASP A 75 -9.290 -3.996 -5.021 1.00 0.45 H new ATOM 0 HB3 ASP A 75 -7.675 -4.677 -5.042 1.00 0.45 H new ATOM 216 N MET A 76 -7.128 -7.160 -3.476 1.00 0.33 N ATOM 217 CA MET A 76 -6.423 -8.434 -3.549 1.00 0.38 C ATOM 218 C MET A 76 -6.666 -9.259 -2.290 1.00 0.46 C ATOM 219 O MET A 76 -6.388 -10.457 -2.254 1.00 0.65 O ATOM 220 CB MET A 76 -4.924 -8.193 -3.729 1.00 0.46 C ATOM 221 CG MET A 76 -4.576 -7.432 -4.998 1.00 0.97 C ATOM 222 SD MET A 76 -2.826 -7.009 -5.103 1.00 0.79 S ATOM 223 CE MET A 76 -2.067 -8.633 -5.047 1.00 1.44 C ATOM 0 H MET A 76 -6.537 -6.368 -3.223 1.00 0.33 H new ATOM 0 HA MET A 76 -6.805 -8.989 -4.406 1.00 0.38 H new ATOM 0 HB2 MET A 76 -4.548 -7.639 -2.869 1.00 0.46 H new ATOM 0 HB3 MET A 76 -4.409 -9.154 -3.739 1.00 0.46 H new ATOM 0 HG2 MET A 76 -4.852 -8.034 -5.864 1.00 0.97 H new ATOM 0 HG3 MET A 76 -5.169 -6.519 -5.042 1.00 0.97 H new ATOM 0 HE1 MET A 76 -1.032 -8.563 -5.383 1.00 1.44 H new ATOM 0 HE2 MET A 76 -2.092 -9.011 -4.025 1.00 1.44 H new ATOM 0 HE3 MET A 76 -2.615 -9.313 -5.699 1.00 1.44 H new ATOM 233 N GLY A 77 -7.192 -8.608 -1.264 1.00 0.40 N ATOM 234 CA GLY A 77 -7.450 -9.279 -0.008 1.00 0.49 C ATOM 235 C GLY A 77 -6.382 -8.981 1.020 1.00 0.43 C ATOM 236 O GLY A 77 -6.198 -9.728 1.980 1.00 0.55 O ATOM 0 H GLY A 77 -7.446 -7.620 -1.280 1.00 0.40 H new ATOM 0 HA2 GLY A 77 -8.421 -8.968 0.377 1.00 0.49 H new ATOM 0 HA3 GLY A 77 -7.503 -10.355 -0.175 1.00 0.49 H new ATOM 240 N ILE A 78 -5.666 -7.886 0.813 1.00 0.32 N ATOM 241 CA ILE A 78 -4.609 -7.480 1.726 1.00 0.29 C ATOM 242 C ILE A 78 -5.198 -6.644 2.855 1.00 0.30 C ATOM 243 O ILE A 78 -5.809 -5.603 2.607 1.00 0.43 O ATOM 244 CB ILE A 78 -3.511 -6.661 1.006 1.00 0.33 C ATOM 245 CG1 ILE A 78 -3.105 -7.336 -0.312 1.00 0.52 C ATOM 246 CG2 ILE A 78 -2.297 -6.479 1.909 1.00 0.47 C ATOM 247 CD1 ILE A 78 -2.674 -8.779 -0.164 1.00 0.50 C ATOM 0 H ILE A 78 -5.799 -7.261 0.018 1.00 0.32 H new ATOM 0 HA ILE A 78 -4.151 -8.385 2.125 1.00 0.29 H new ATOM 0 HB ILE A 78 -3.918 -5.677 0.775 1.00 0.33 H new ATOM 0 HG12 ILE A 78 -3.945 -7.289 -1.005 1.00 0.52 H new ATOM 0 HG13 ILE A 78 -2.289 -6.769 -0.761 1.00 0.52 H new ATOM 0 HG21 ILE A 78 -1.537 -5.901 1.384 1.00 0.47 H new ATOM 0 HG22 ILE A 78 -2.593 -5.951 2.815 1.00 0.47 H new ATOM 0 HG23 ILE A 78 -1.891 -7.455 2.174 1.00 0.47 H new ATOM 0 HD11 ILE A 78 -2.404 -9.180 -1.141 1.00 0.50 H new ATOM 0 HD12 ILE A 78 -1.813 -8.835 0.502 1.00 0.50 H new ATOM 0 HD13 ILE A 78 -3.494 -9.363 0.254 1.00 0.50 H new ATOM 259 N GLN A 79 -5.024 -7.103 4.084 1.00 0.31 N ATOM 260 CA GLN A 79 -5.580 -6.411 5.239 1.00 0.43 C ATOM 261 C GLN A 79 -4.551 -5.477 5.856 1.00 0.34 C ATOM 262 O GLN A 79 -4.871 -4.680 6.739 1.00 0.42 O ATOM 263 CB GLN A 79 -6.044 -7.407 6.295 1.00 0.64 C ATOM 264 CG GLN A 79 -4.887 -8.083 6.989 1.00 1.08 C ATOM 265 CD GLN A 79 -5.319 -9.023 8.095 1.00 1.99 C ATOM 266 OE1 GLN A 79 -4.659 -10.021 8.371 1.00 2.78 O ATOM 267 NE2 GLN A 79 -6.427 -8.705 8.742 1.00 2.43 N ATOM 0 H GLN A 79 -4.503 -7.951 4.309 1.00 0.31 H new ATOM 0 HA GLN A 79 -6.434 -5.829 4.893 1.00 0.43 H new ATOM 0 HB2 GLN A 79 -6.657 -6.891 7.034 1.00 0.64 H new ATOM 0 HB3 GLN A 79 -6.676 -8.162 5.827 1.00 0.64 H new ATOM 0 HG2 GLN A 79 -4.307 -8.640 6.254 1.00 1.08 H new ATOM 0 HG3 GLN A 79 -4.227 -7.322 7.405 1.00 1.08 H new ATOM 0 HE21 GLN A 79 -6.947 -7.867 8.482 1.00 2.43 H new ATOM 0 HE22 GLN A 79 -6.762 -9.298 9.501 1.00 2.43 H new ATOM 276 N ASP A 80 -3.313 -5.586 5.396 1.00 0.34 N ATOM 277 CA ASP A 80 -2.206 -4.846 5.978 1.00 0.33 C ATOM 278 C ASP A 80 -2.193 -3.400 5.486 1.00 0.34 C ATOM 279 O ASP A 80 -1.261 -2.963 4.816 1.00 0.37 O ATOM 280 CB ASP A 80 -0.882 -5.545 5.649 1.00 0.45 C ATOM 281 CG ASP A 80 -0.886 -7.007 6.041 1.00 0.60 C ATOM 282 OD1 ASP A 80 -0.557 -7.311 7.208 1.00 0.77 O ATOM 283 OD2 ASP A 80 -1.226 -7.852 5.189 1.00 0.76 O ATOM 0 H ASP A 80 -3.050 -6.186 4.614 1.00 0.34 H new ATOM 0 HA ASP A 80 -2.334 -4.825 7.060 1.00 0.33 H new ATOM 0 HB2 ASP A 80 -0.685 -5.459 4.580 1.00 0.45 H new ATOM 0 HB3 ASP A 80 -0.068 -5.036 6.165 1.00 0.45 H new ATOM 288 N ASP A 81 -3.246 -2.670 5.827 1.00 0.41 N ATOM 289 CA ASP A 81 -3.375 -1.256 5.479 1.00 0.52 C ATOM 290 C ASP A 81 -2.284 -0.432 6.151 1.00 0.48 C ATOM 291 O ASP A 81 -1.713 0.471 5.538 1.00 0.53 O ATOM 292 CB ASP A 81 -4.746 -0.716 5.899 1.00 0.72 C ATOM 293 CG ASP A 81 -5.880 -1.168 4.995 1.00 1.09 C ATOM 294 OD1 ASP A 81 -6.341 -2.320 5.142 1.00 1.38 O ATOM 295 OD2 ASP A 81 -6.329 -0.360 4.151 1.00 1.68 O ATOM 0 H ASP A 81 -4.038 -3.039 6.354 1.00 0.41 H new ATOM 0 HA ASP A 81 -3.272 -1.172 4.397 1.00 0.52 H new ATOM 0 HB2 ASP A 81 -4.956 -1.036 6.920 1.00 0.72 H new ATOM 0 HB3 ASP A 81 -4.711 0.373 5.907 1.00 0.72 H new ATOM 300 N GLU A 82 -1.988 -0.763 7.409 1.00 0.44 N ATOM 301 CA GLU A 82 -0.961 -0.055 8.178 1.00 0.52 C ATOM 302 C GLU A 82 0.377 -0.204 7.462 1.00 0.40 C ATOM 303 O GLU A 82 1.147 0.744 7.319 1.00 0.52 O ATOM 304 CB GLU A 82 -0.890 -0.642 9.595 1.00 0.68 C ATOM 305 CG GLU A 82 -0.260 0.271 10.642 1.00 1.52 C ATOM 306 CD GLU A 82 1.242 0.408 10.512 1.00 2.05 C ATOM 307 OE1 GLU A 82 1.958 -0.581 10.766 1.00 2.55 O ATOM 308 OE2 GLU A 82 1.717 1.515 10.182 1.00 2.65 O ATOM 0 H GLU A 82 -2.446 -1.519 7.919 1.00 0.44 H new ATOM 0 HA GLU A 82 -1.206 1.004 8.257 1.00 0.52 H new ATOM 0 HB2 GLU A 82 -1.900 -0.896 9.917 1.00 0.68 H new ATOM 0 HB3 GLU A 82 -0.323 -1.572 9.558 1.00 0.68 H new ATOM 0 HG2 GLU A 82 -0.713 1.260 10.568 1.00 1.52 H new ATOM 0 HG3 GLU A 82 -0.495 -0.114 11.634 1.00 1.52 H new ATOM 315 N LEU A 83 0.616 -1.419 7.006 1.00 0.29 N ATOM 316 CA LEU A 83 1.775 -1.754 6.205 1.00 0.27 C ATOM 317 C LEU A 83 1.752 -0.973 4.883 1.00 0.25 C ATOM 318 O LEU A 83 2.684 -0.226 4.570 1.00 0.32 O ATOM 319 CB LEU A 83 1.747 -3.280 5.980 1.00 0.27 C ATOM 320 CG LEU A 83 2.672 -3.885 4.912 1.00 0.38 C ATOM 321 CD1 LEU A 83 1.987 -3.845 3.553 1.00 0.41 C ATOM 322 CD2 LEU A 83 4.026 -3.182 4.873 1.00 0.48 C ATOM 0 H LEU A 83 0.000 -2.212 7.185 1.00 0.29 H new ATOM 0 HA LEU A 83 2.701 -1.477 6.709 1.00 0.27 H new ATOM 0 HB2 LEU A 83 1.982 -3.759 6.931 1.00 0.27 H new ATOM 0 HB3 LEU A 83 0.724 -3.558 5.727 1.00 0.27 H new ATOM 0 HG LEU A 83 2.866 -4.925 5.176 1.00 0.38 H new ATOM 0 HD11 LEU A 83 2.647 -4.275 2.800 1.00 0.41 H new ATOM 0 HD12 LEU A 83 1.062 -4.419 3.595 1.00 0.41 H new ATOM 0 HD13 LEU A 83 1.761 -2.812 3.290 1.00 0.41 H new ATOM 0 HD21 LEU A 83 4.651 -3.639 4.106 1.00 0.48 H new ATOM 0 HD22 LEU A 83 3.881 -2.126 4.643 1.00 0.48 H new ATOM 0 HD23 LEU A 83 4.514 -3.278 5.843 1.00 0.48 H new ATOM 334 N SER A 84 0.665 -1.135 4.137 1.00 0.26 N ATOM 335 CA SER A 84 0.545 -0.589 2.792 1.00 0.36 C ATOM 336 C SER A 84 0.758 0.919 2.766 1.00 0.28 C ATOM 337 O SER A 84 1.579 1.410 2.001 1.00 0.24 O ATOM 338 CB SER A 84 -0.820 -0.955 2.211 1.00 0.55 C ATOM 339 OG SER A 84 -1.065 -0.296 0.981 1.00 0.84 O ATOM 0 H SER A 84 -0.159 -1.650 4.449 1.00 0.26 H new ATOM 0 HA SER A 84 1.330 -1.028 2.177 1.00 0.36 H new ATOM 0 HB2 SER A 84 -0.874 -2.033 2.062 1.00 0.55 H new ATOM 0 HB3 SER A 84 -1.601 -0.693 2.925 1.00 0.55 H new ATOM 0 HG SER A 84 -2.000 -0.428 0.720 1.00 0.84 H new ATOM 345 N LEU A 85 0.047 1.641 3.626 1.00 0.28 N ATOM 346 CA LEU A 85 0.131 3.102 3.669 1.00 0.27 C ATOM 347 C LEU A 85 1.594 3.551 3.772 1.00 0.23 C ATOM 348 O LEU A 85 1.995 4.543 3.165 1.00 0.24 O ATOM 349 CB LEU A 85 -0.674 3.620 4.869 1.00 0.31 C ATOM 350 CG LEU A 85 -1.306 5.015 4.731 1.00 0.33 C ATOM 351 CD1 LEU A 85 -0.250 6.092 4.565 1.00 0.36 C ATOM 352 CD2 LEU A 85 -2.279 5.047 3.568 1.00 0.33 C ATOM 0 H LEU A 85 -0.597 1.239 4.307 1.00 0.28 H new ATOM 0 HA LEU A 85 -0.286 3.514 2.750 1.00 0.27 H new ATOM 0 HB2 LEU A 85 -1.470 2.906 5.077 1.00 0.31 H new ATOM 0 HB3 LEU A 85 -0.018 3.629 5.739 1.00 0.31 H new ATOM 0 HG LEU A 85 -1.851 5.222 5.652 1.00 0.33 H new ATOM 0 HD11 LEU A 85 -0.734 7.064 4.470 1.00 0.36 H new ATOM 0 HD12 LEU A 85 0.406 6.096 5.436 1.00 0.36 H new ATOM 0 HD13 LEU A 85 0.338 5.890 3.669 1.00 0.36 H new ATOM 0 HD21 LEU A 85 -2.716 6.042 3.486 1.00 0.33 H new ATOM 0 HD22 LEU A 85 -1.751 4.806 2.645 1.00 0.33 H new ATOM 0 HD23 LEU A 85 -3.070 4.316 3.735 1.00 0.33 H new ATOM 364 N ARG A 86 2.401 2.778 4.492 1.00 0.20 N ATOM 365 CA ARG A 86 3.800 3.132 4.703 1.00 0.19 C ATOM 366 C ARG A 86 4.632 2.814 3.467 1.00 0.16 C ATOM 367 O ARG A 86 5.515 3.584 3.088 1.00 0.20 O ATOM 368 CB ARG A 86 4.373 2.425 5.933 1.00 0.24 C ATOM 369 CG ARG A 86 3.993 3.097 7.243 1.00 0.41 C ATOM 370 CD ARG A 86 4.680 2.441 8.429 1.00 0.53 C ATOM 371 NE ARG A 86 4.069 1.163 8.785 1.00 1.09 N ATOM 372 CZ ARG A 86 4.719 0.001 8.820 1.00 1.46 C ATOM 373 NH1 ARG A 86 6.002 -0.062 8.482 1.00 1.35 N ATOM 374 NH2 ARG A 86 4.085 -1.094 9.210 1.00 2.37 N ATOM 0 H ARG A 86 2.112 1.907 4.937 1.00 0.20 H new ATOM 0 HA ARG A 86 3.845 4.206 4.882 1.00 0.19 H new ATOM 0 HB2 ARG A 86 4.022 1.393 5.947 1.00 0.24 H new ATOM 0 HB3 ARG A 86 5.459 2.392 5.851 1.00 0.24 H new ATOM 0 HG2 ARG A 86 4.264 4.152 7.203 1.00 0.41 H new ATOM 0 HG3 ARG A 86 2.912 3.050 7.376 1.00 0.41 H new ATOM 0 HD2 ARG A 86 5.733 2.285 8.196 1.00 0.53 H new ATOM 0 HD3 ARG A 86 4.639 3.112 9.287 1.00 0.53 H new ATOM 0 HE ARG A 86 3.077 1.160 9.023 1.00 1.09 H new ATOM 0 HH11 ARG A 86 6.495 0.783 8.193 1.00 1.35 H new ATOM 0 HH12 ARG A 86 6.494 -0.955 8.511 1.00 1.35 H new ATOM 0 HH21 ARG A 86 3.103 -1.045 9.482 1.00 2.37 H new ATOM 0 HH22 ARG A 86 4.578 -1.986 9.238 1.00 2.37 H new ATOM 388 N ALA A 87 4.338 1.688 2.829 1.00 0.16 N ATOM 389 CA ALA A 87 4.980 1.338 1.572 1.00 0.19 C ATOM 390 C ALA A 87 4.612 2.357 0.502 1.00 0.16 C ATOM 391 O ALA A 87 5.383 2.642 -0.413 1.00 0.19 O ATOM 392 CB ALA A 87 4.563 -0.061 1.149 1.00 0.25 C ATOM 0 H ALA A 87 3.659 1.003 3.162 1.00 0.16 H new ATOM 0 HA ALA A 87 6.062 1.350 1.704 1.00 0.19 H new ATOM 0 HB1 ALA A 87 5.048 -0.316 0.207 1.00 0.25 H new ATOM 0 HB2 ALA A 87 4.860 -0.777 1.915 1.00 0.25 H new ATOM 0 HB3 ALA A 87 3.481 -0.095 1.021 1.00 0.25 H new ATOM 398 N LEU A 88 3.418 2.903 0.643 1.00 0.14 N ATOM 399 CA LEU A 88 2.920 3.943 -0.238 1.00 0.14 C ATOM 400 C LEU A 88 3.660 5.258 -0.015 1.00 0.15 C ATOM 401 O LEU A 88 4.093 5.904 -0.970 1.00 0.18 O ATOM 402 CB LEU A 88 1.427 4.134 -0.002 1.00 0.17 C ATOM 403 CG LEU A 88 0.504 3.290 -0.880 1.00 0.19 C ATOM 404 CD1 LEU A 88 0.566 3.779 -2.316 1.00 0.25 C ATOM 405 CD2 LEU A 88 0.864 1.813 -0.825 1.00 0.18 C ATOM 0 H LEU A 88 2.762 2.635 1.377 1.00 0.14 H new ATOM 0 HA LEU A 88 3.092 3.635 -1.269 1.00 0.14 H new ATOM 0 HB2 LEU A 88 1.211 3.908 1.042 1.00 0.17 H new ATOM 0 HB3 LEU A 88 1.185 5.185 -0.158 1.00 0.17 H new ATOM 0 HG LEU A 88 -0.510 3.401 -0.495 1.00 0.19 H new ATOM 0 HD11 LEU A 88 -0.094 3.173 -2.936 1.00 0.25 H new ATOM 0 HD12 LEU A 88 0.249 4.821 -2.360 1.00 0.25 H new ATOM 0 HD13 LEU A 88 1.588 3.695 -2.685 1.00 0.25 H new ATOM 0 HD21 LEU A 88 0.184 1.249 -1.463 1.00 0.18 H new ATOM 0 HD22 LEU A 88 1.887 1.675 -1.174 1.00 0.18 H new ATOM 0 HD23 LEU A 88 0.779 1.456 0.201 1.00 0.18 H new ATOM 417 N GLN A 89 3.794 5.651 1.246 1.00 0.17 N ATOM 418 CA GLN A 89 4.557 6.838 1.607 1.00 0.21 C ATOM 419 C GLN A 89 5.994 6.734 1.100 1.00 0.20 C ATOM 420 O GLN A 89 6.562 7.709 0.607 1.00 0.27 O ATOM 421 CB GLN A 89 4.554 7.024 3.125 1.00 0.28 C ATOM 422 CG GLN A 89 3.182 7.320 3.707 1.00 0.83 C ATOM 423 CD GLN A 89 3.180 7.328 5.226 1.00 1.19 C ATOM 424 OE1 GLN A 89 2.965 6.295 5.864 1.00 1.95 O ATOM 425 NE2 GLN A 89 3.411 8.488 5.818 1.00 1.51 N ATOM 0 H GLN A 89 3.381 5.161 2.040 1.00 0.17 H new ATOM 0 HA GLN A 89 4.086 7.702 1.139 1.00 0.21 H new ATOM 0 HB2 GLN A 89 4.949 6.122 3.592 1.00 0.28 H new ATOM 0 HB3 GLN A 89 5.230 7.839 3.383 1.00 0.28 H new ATOM 0 HG2 GLN A 89 2.838 8.288 3.342 1.00 0.83 H new ATOM 0 HG3 GLN A 89 2.472 6.574 3.351 1.00 0.83 H new ATOM 0 HE21 GLN A 89 3.585 9.322 5.256 1.00 1.51 H new ATOM 0 HE22 GLN A 89 3.415 8.549 6.836 1.00 1.51 H new ATOM 434 N ALA A 90 6.562 5.538 1.206 1.00 0.18 N ATOM 435 CA ALA A 90 7.937 5.295 0.789 1.00 0.22 C ATOM 436 C ALA A 90 8.106 5.413 -0.724 1.00 0.23 C ATOM 437 O ALA A 90 9.145 5.862 -1.206 1.00 0.36 O ATOM 438 CB ALA A 90 8.389 3.924 1.262 1.00 0.28 C ATOM 0 H ALA A 90 6.087 4.717 1.580 1.00 0.18 H new ATOM 0 HA ALA A 90 8.561 6.062 1.247 1.00 0.22 H new ATOM 0 HB1 ALA A 90 9.418 3.751 0.946 1.00 0.28 H new ATOM 0 HB2 ALA A 90 8.331 3.877 2.349 1.00 0.28 H new ATOM 0 HB3 ALA A 90 7.743 3.159 0.831 1.00 0.28 H new ATOM 444 N THR A 91 7.087 5.012 -1.468 1.00 0.20 N ATOM 445 CA THR A 91 7.160 5.032 -2.921 1.00 0.22 C ATOM 446 C THR A 91 6.737 6.386 -3.479 1.00 0.25 C ATOM 447 O THR A 91 7.275 6.850 -4.484 1.00 0.50 O ATOM 448 CB THR A 91 6.282 3.926 -3.533 1.00 0.27 C ATOM 449 OG1 THR A 91 4.950 4.009 -3.010 1.00 0.30 O ATOM 450 CG2 THR A 91 6.860 2.560 -3.222 1.00 0.32 C ATOM 0 H THR A 91 6.203 4.670 -1.092 1.00 0.20 H new ATOM 0 HA THR A 91 8.200 4.852 -3.193 1.00 0.22 H new ATOM 0 HB THR A 91 6.257 4.065 -4.614 1.00 0.27 H new ATOM 0 HG1 THR A 91 4.911 3.559 -2.140 1.00 0.30 H new ATOM 0 HG21 THR A 91 6.228 1.789 -3.662 1.00 0.32 H new ATOM 0 HG22 THR A 91 7.865 2.487 -3.638 1.00 0.32 H new ATOM 0 HG23 THR A 91 6.904 2.421 -2.142 1.00 0.32 H new ATOM 458 N GLY A 92 5.781 7.018 -2.815 1.00 0.25 N ATOM 459 CA GLY A 92 5.271 8.290 -3.277 1.00 0.26 C ATOM 460 C GLY A 92 3.825 8.186 -3.710 1.00 0.29 C ATOM 461 O GLY A 92 3.160 9.194 -3.946 1.00 0.60 O ATOM 0 H GLY A 92 5.348 6.669 -1.960 1.00 0.25 H new ATOM 0 HA2 GLY A 92 5.361 9.029 -2.481 1.00 0.26 H new ATOM 0 HA3 GLY A 92 5.877 8.644 -4.111 1.00 0.26 H new ATOM 465 N GLY A 93 3.331 6.960 -3.787 1.00 0.19 N ATOM 466 CA GLY A 93 1.964 6.739 -4.201 1.00 0.20 C ATOM 467 C GLY A 93 1.856 5.741 -5.333 1.00 0.22 C ATOM 468 O GLY A 93 1.092 5.943 -6.278 1.00 0.37 O ATOM 0 H GLY A 93 3.855 6.113 -3.569 1.00 0.19 H new ATOM 0 HA2 GLY A 93 1.383 6.383 -3.350 1.00 0.20 H new ATOM 0 HA3 GLY A 93 1.524 7.686 -4.513 1.00 0.20 H new ATOM 472 N ASP A 94 2.619 4.660 -5.245 1.00 0.16 N ATOM 473 CA ASP A 94 2.549 3.605 -6.242 1.00 0.20 C ATOM 474 C ASP A 94 2.381 2.259 -5.558 1.00 0.19 C ATOM 475 O ASP A 94 3.030 1.974 -4.554 1.00 0.26 O ATOM 476 CB ASP A 94 3.799 3.580 -7.126 1.00 0.24 C ATOM 477 CG ASP A 94 3.614 2.674 -8.330 1.00 0.33 C ATOM 478 OD1 ASP A 94 2.872 3.060 -9.262 1.00 0.56 O ATOM 479 OD2 ASP A 94 4.182 1.568 -8.341 1.00 0.29 O ATOM 0 H ASP A 94 3.291 4.492 -4.496 1.00 0.16 H new ATOM 0 HA ASP A 94 1.688 3.806 -6.880 1.00 0.20 H new ATOM 0 HB2 ASP A 94 4.028 4.591 -7.463 1.00 0.24 H new ATOM 0 HB3 ASP A 94 4.653 3.238 -6.541 1.00 0.24 H new ATOM 484 N ILE A 95 1.505 1.444 -6.117 1.00 0.19 N ATOM 485 CA ILE A 95 1.171 0.147 -5.554 1.00 0.21 C ATOM 486 C ILE A 95 2.164 -0.908 -5.989 1.00 0.21 C ATOM 487 O ILE A 95 2.687 -1.664 -5.175 1.00 0.22 O ATOM 488 CB ILE A 95 -0.243 -0.263 -5.996 1.00 0.26 C ATOM 489 CG1 ILE A 95 -1.264 0.562 -5.230 1.00 0.27 C ATOM 490 CG2 ILE A 95 -0.486 -1.756 -5.792 1.00 0.31 C ATOM 491 CD1 ILE A 95 -1.347 0.189 -3.773 1.00 0.29 C ATOM 0 H ILE A 95 1.003 1.663 -6.977 1.00 0.19 H new ATOM 0 HA ILE A 95 1.209 0.228 -4.468 1.00 0.21 H new ATOM 0 HB ILE A 95 -0.346 -0.068 -7.064 1.00 0.26 H new ATOM 0 HG12 ILE A 95 -1.008 1.618 -5.315 1.00 0.27 H new ATOM 0 HG13 ILE A 95 -2.244 0.434 -5.689 1.00 0.27 H new ATOM 0 HG21 ILE A 95 -1.496 -2.008 -6.116 1.00 0.31 H new ATOM 0 HG22 ILE A 95 0.235 -2.325 -6.378 1.00 0.31 H new ATOM 0 HG23 ILE A 95 -0.371 -2.002 -4.736 1.00 0.31 H new ATOM 0 HD11 ILE A 95 -2.093 0.812 -3.280 1.00 0.29 H new ATOM 0 HD12 ILE A 95 -1.632 -0.859 -3.681 1.00 0.29 H new ATOM 0 HD13 ILE A 95 -0.376 0.343 -3.302 1.00 0.29 H new ATOM 503 N GLN A 96 2.426 -0.940 -7.275 1.00 0.21 N ATOM 504 CA GLN A 96 3.340 -1.914 -7.846 1.00 0.25 C ATOM 505 C GLN A 96 4.738 -1.774 -7.249 1.00 0.19 C ATOM 506 O GLN A 96 5.445 -2.765 -7.063 1.00 0.23 O ATOM 507 CB GLN A 96 3.370 -1.756 -9.356 1.00 0.36 C ATOM 508 CG GLN A 96 2.050 -2.121 -10.010 1.00 0.45 C ATOM 509 CD GLN A 96 2.029 -1.853 -11.496 1.00 1.22 C ATOM 510 OE1 GLN A 96 3.056 -1.926 -12.172 1.00 1.89 O ATOM 511 NE2 GLN A 96 0.853 -1.533 -12.011 1.00 2.05 N ATOM 0 H GLN A 96 2.017 -0.298 -7.954 1.00 0.21 H new ATOM 0 HA GLN A 96 2.986 -2.916 -7.603 1.00 0.25 H new ATOM 0 HB2 GLN A 96 3.621 -0.725 -9.604 1.00 0.36 H new ATOM 0 HB3 GLN A 96 4.160 -2.384 -9.767 1.00 0.36 H new ATOM 0 HG2 GLN A 96 1.845 -3.177 -9.835 1.00 0.45 H new ATOM 0 HG3 GLN A 96 1.248 -1.557 -9.534 1.00 0.45 H new ATOM 0 HE21 GLN A 96 0.030 -1.485 -11.411 1.00 2.05 H new ATOM 0 HE22 GLN A 96 0.770 -1.334 -13.008 1.00 2.05 H new ATOM 520 N ALA A 97 5.126 -0.542 -6.946 1.00 0.19 N ATOM 521 CA ALA A 97 6.383 -0.281 -6.257 1.00 0.16 C ATOM 522 C ALA A 97 6.247 -0.572 -4.763 1.00 0.14 C ATOM 523 O ALA A 97 7.214 -0.949 -4.102 1.00 0.15 O ATOM 524 CB ALA A 97 6.824 1.158 -6.486 1.00 0.19 C ATOM 0 H ALA A 97 4.586 0.295 -7.167 1.00 0.19 H new ATOM 0 HA ALA A 97 7.146 -0.944 -6.665 1.00 0.16 H new ATOM 0 HB1 ALA A 97 7.764 1.338 -5.965 1.00 0.19 H new ATOM 0 HB2 ALA A 97 6.962 1.331 -7.553 1.00 0.19 H new ATOM 0 HB3 ALA A 97 6.062 1.837 -6.104 1.00 0.19 H new ATOM 530 N ALA A 98 5.038 -0.408 -4.233 1.00 0.15 N ATOM 531 CA ALA A 98 4.786 -0.648 -2.816 1.00 0.16 C ATOM 532 C ALA A 98 5.021 -2.108 -2.461 1.00 0.18 C ATOM 533 O ALA A 98 5.666 -2.402 -1.463 1.00 0.24 O ATOM 534 CB ALA A 98 3.373 -0.235 -2.436 1.00 0.22 C ATOM 0 H ALA A 98 4.219 -0.110 -4.763 1.00 0.15 H new ATOM 0 HA ALA A 98 5.488 -0.038 -2.248 1.00 0.16 H new ATOM 0 HB1 ALA A 98 3.212 -0.424 -1.375 1.00 0.22 H new ATOM 0 HB2 ALA A 98 3.237 0.827 -2.640 1.00 0.22 H new ATOM 0 HB3 ALA A 98 2.656 -0.811 -3.021 1.00 0.22 H new ATOM 540 N LEU A 99 4.512 -3.021 -3.291 1.00 0.22 N ATOM 541 CA LEU A 99 4.705 -4.456 -3.082 1.00 0.28 C ATOM 542 C LEU A 99 6.183 -4.839 -3.068 1.00 0.27 C ATOM 543 O LEU A 99 6.541 -5.927 -2.631 1.00 0.36 O ATOM 544 CB LEU A 99 3.973 -5.266 -4.158 1.00 0.35 C ATOM 545 CG LEU A 99 2.483 -5.509 -3.897 1.00 0.74 C ATOM 546 CD1 LEU A 99 1.674 -4.231 -4.033 1.00 1.61 C ATOM 547 CD2 LEU A 99 1.946 -6.581 -4.831 1.00 1.21 C ATOM 0 H LEU A 99 3.961 -2.790 -4.117 1.00 0.22 H new ATOM 0 HA LEU A 99 4.285 -4.692 -2.104 1.00 0.28 H new ATOM 0 HB2 LEU A 99 4.078 -4.749 -5.112 1.00 0.35 H new ATOM 0 HB3 LEU A 99 4.469 -6.231 -4.262 1.00 0.35 H new ATOM 0 HG LEU A 99 2.381 -5.856 -2.869 1.00 0.74 H new ATOM 0 HD11 LEU A 99 0.622 -4.444 -3.841 1.00 1.61 H new ATOM 0 HD12 LEU A 99 2.033 -3.495 -3.314 1.00 1.61 H new ATOM 0 HD13 LEU A 99 1.785 -3.836 -5.043 1.00 1.61 H new ATOM 0 HD21 LEU A 99 0.886 -6.740 -4.631 1.00 1.21 H new ATOM 0 HD22 LEU A 99 2.076 -6.261 -5.865 1.00 1.21 H new ATOM 0 HD23 LEU A 99 2.490 -7.511 -4.668 1.00 1.21 H new ATOM 559 N GLU A 100 7.033 -3.929 -3.518 1.00 0.24 N ATOM 560 CA GLU A 100 8.466 -4.166 -3.565 1.00 0.28 C ATOM 561 C GLU A 100 9.095 -3.631 -2.291 1.00 0.32 C ATOM 562 O GLU A 100 9.988 -4.245 -1.707 1.00 0.40 O ATOM 563 CB GLU A 100 9.074 -3.489 -4.793 1.00 0.29 C ATOM 564 CG GLU A 100 8.386 -3.884 -6.089 1.00 0.35 C ATOM 565 CD GLU A 100 8.983 -3.207 -7.301 1.00 1.21 C ATOM 566 OE1 GLU A 100 8.591 -2.066 -7.610 1.00 2.20 O ATOM 567 OE2 GLU A 100 9.846 -3.822 -7.963 1.00 1.22 O ATOM 0 H GLU A 100 6.750 -3.010 -3.859 1.00 0.24 H new ATOM 0 HA GLU A 100 8.660 -5.236 -3.641 1.00 0.28 H new ATOM 0 HB2 GLU A 100 9.015 -2.407 -4.672 1.00 0.29 H new ATOM 0 HB3 GLU A 100 10.132 -3.745 -4.856 1.00 0.29 H new ATOM 0 HG2 GLU A 100 8.451 -4.965 -6.214 1.00 0.35 H new ATOM 0 HG3 GLU A 100 7.327 -3.633 -6.024 1.00 0.35 H new ATOM 574 N LEU A 101 8.595 -2.483 -1.859 1.00 0.31 N ATOM 575 CA LEU A 101 8.956 -1.917 -0.573 1.00 0.35 C ATOM 576 C LEU A 101 8.522 -2.862 0.539 1.00 0.39 C ATOM 577 O LEU A 101 9.252 -3.080 1.504 1.00 0.50 O ATOM 578 CB LEU A 101 8.295 -0.545 -0.402 1.00 0.37 C ATOM 579 CG LEU A 101 9.106 0.655 -0.909 1.00 0.74 C ATOM 580 CD1 LEU A 101 10.273 0.937 0.018 1.00 1.41 C ATOM 581 CD2 LEU A 101 9.615 0.414 -2.322 1.00 1.16 C ATOM 0 H LEU A 101 7.930 -1.921 -2.390 1.00 0.31 H new ATOM 0 HA LEU A 101 10.037 -1.788 -0.523 1.00 0.35 H new ATOM 0 HB2 LEU A 101 7.337 -0.557 -0.921 1.00 0.37 H new ATOM 0 HB3 LEU A 101 8.082 -0.395 0.656 1.00 0.37 H new ATOM 0 HG LEU A 101 8.445 1.522 -0.923 1.00 0.74 H new ATOM 0 HD11 LEU A 101 10.837 1.791 -0.357 1.00 1.41 H new ATOM 0 HD12 LEU A 101 9.898 1.160 1.017 1.00 1.41 H new ATOM 0 HD13 LEU A 101 10.923 0.063 0.061 1.00 1.41 H new ATOM 0 HD21 LEU A 101 10.186 1.280 -2.656 1.00 1.16 H new ATOM 0 HD22 LEU A 101 10.255 -0.468 -2.333 1.00 1.16 H new ATOM 0 HD23 LEU A 101 8.769 0.257 -2.992 1.00 1.16 H new ATOM 593 N ILE A 102 7.330 -3.430 0.379 1.00 0.35 N ATOM 594 CA ILE A 102 6.809 -4.423 1.306 1.00 0.41 C ATOM 595 C ILE A 102 7.635 -5.701 1.233 1.00 0.49 C ATOM 596 O ILE A 102 7.974 -6.305 2.250 1.00 0.54 O ATOM 597 CB ILE A 102 5.338 -4.766 0.993 1.00 0.40 C ATOM 598 CG1 ILE A 102 4.473 -3.511 1.062 1.00 0.34 C ATOM 599 CG2 ILE A 102 4.810 -5.817 1.965 1.00 0.49 C ATOM 600 CD1 ILE A 102 3.161 -3.654 0.326 1.00 0.36 C ATOM 0 H ILE A 102 6.702 -3.214 -0.395 1.00 0.35 H new ATOM 0 HA ILE A 102 6.869 -3.996 2.307 1.00 0.41 H new ATOM 0 HB ILE A 102 5.292 -5.172 -0.017 1.00 0.40 H new ATOM 0 HG12 ILE A 102 4.273 -3.272 2.106 1.00 0.34 H new ATOM 0 HG13 ILE A 102 5.028 -2.671 0.644 1.00 0.34 H new ATOM 0 HG21 ILE A 102 3.771 -6.044 1.726 1.00 0.49 H new ATOM 0 HG22 ILE A 102 5.408 -6.724 1.880 1.00 0.49 H new ATOM 0 HG23 ILE A 102 4.873 -5.435 2.984 1.00 0.49 H new ATOM 0 HD11 ILE A 102 2.592 -2.728 0.413 1.00 0.36 H new ATOM 0 HD12 ILE A 102 3.355 -3.864 -0.726 1.00 0.36 H new ATOM 0 HD13 ILE A 102 2.588 -4.474 0.760 1.00 0.36 H new