USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 385 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 16 GLN : amide:sc= -0.0558 K(o=-0.85,f=-2) USER MOD Set 1.2: A 24 THR OG1 : rot 81:sc= -0.795! USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 109:sc= -0.238 USER MOD Single : A 18 LYS NZ :NH3+ 153:sc= 0.0121 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl -168:sc= -0.212 (180deg=-0.283) USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= -2.24! (180deg=-2.39!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.88 K(o=-0.88,f=-12!) USER MOD Single : A 36 SER OG : rot 78:sc= -4.41! USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.041 K(o=-0.041,f=-11!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -177:sc= -0.094 (180deg=-0.102) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 50 GLN : amide:sc= -0.0676 K(o=-0.068,f=-1.1) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 168:sc= 1.28 (180deg=1.05) USER MOD ----------------------------------------------------------------- ATOM 81 N GLU A 7 9.227 5.441 -3.619 1.00 0.56 N ATOM 82 CA GLU A 7 8.058 6.101 -3.049 1.00 0.49 C ATOM 83 C GLU A 7 7.470 5.299 -1.901 1.00 0.37 C ATOM 84 O GLU A 7 7.016 4.166 -2.078 1.00 0.49 O ATOM 85 CB GLU A 7 6.974 6.349 -4.106 1.00 0.62 C ATOM 86 CG GLU A 7 7.392 7.297 -5.219 1.00 1.05 C ATOM 87 CD GLU A 7 8.118 6.607 -6.356 1.00 1.82 C ATOM 88 OE1 GLU A 7 9.294 6.219 -6.181 1.00 2.52 O ATOM 89 OE2 GLU A 7 7.515 6.453 -7.436 1.00 2.28 O ATOM 0 HA GLU A 7 8.401 7.063 -2.668 1.00 0.49 H new ATOM 0 HB2 GLU A 7 6.687 5.394 -4.546 1.00 0.62 H new ATOM 0 HB3 GLU A 7 6.089 6.752 -3.614 1.00 0.62 H new ATOM 0 HG2 GLU A 7 6.507 7.796 -5.613 1.00 1.05 H new ATOM 0 HG3 GLU A 7 8.036 8.072 -4.803 1.00 1.05 H new ATOM 94 N LEU A 8 7.492 5.891 -0.721 1.00 0.29 N ATOM 95 CA LEU A 8 6.925 5.265 0.453 1.00 0.21 C ATOM 96 C LEU A 8 5.624 5.941 0.825 1.00 0.19 C ATOM 97 O LEU A 8 5.404 7.114 0.515 1.00 0.25 O ATOM 98 CB LEU A 8 7.904 5.314 1.625 1.00 0.23 C ATOM 99 CG LEU A 8 9.169 4.490 1.425 1.00 0.28 C ATOM 100 CD1 LEU A 8 10.170 4.736 2.545 1.00 0.37 C ATOM 101 CD2 LEU A 8 8.835 3.013 1.326 1.00 0.28 C ATOM 0 H LEU A 8 7.900 6.811 -0.553 1.00 0.29 H new ATOM 0 HA LEU A 8 6.727 4.218 0.222 1.00 0.21 H new ATOM 0 HB2 LEU A 8 8.186 6.352 1.804 1.00 0.23 H new ATOM 0 HB3 LEU A 8 7.395 4.963 2.523 1.00 0.23 H new ATOM 0 HG LEU A 8 9.628 4.806 0.488 1.00 0.28 H new ATOM 0 HD11 LEU A 8 11.062 4.134 2.374 1.00 0.37 H new ATOM 0 HD12 LEU A 8 10.442 5.791 2.564 1.00 0.37 H new ATOM 0 HD13 LEU A 8 9.723 4.459 3.500 1.00 0.37 H new ATOM 0 HD21 LEU A 8 9.752 2.441 1.183 1.00 0.28 H new ATOM 0 HD22 LEU A 8 8.344 2.689 2.244 1.00 0.28 H new ATOM 0 HD23 LEU A 8 8.168 2.847 0.480 1.00 0.28 H new ATOM 112 N VAL A 9 4.768 5.195 1.483 1.00 0.14 N ATOM 113 CA VAL A 9 3.444 5.683 1.837 1.00 0.13 C ATOM 114 C VAL A 9 3.076 5.308 3.260 1.00 0.12 C ATOM 115 O VAL A 9 3.580 4.330 3.810 1.00 0.14 O ATOM 116 CB VAL A 9 2.350 5.145 0.894 1.00 0.14 C ATOM 117 CG1 VAL A 9 2.440 5.810 -0.464 1.00 0.16 C ATOM 118 CG2 VAL A 9 2.443 3.634 0.757 1.00 0.18 C ATOM 0 H VAL A 9 4.961 4.241 1.788 1.00 0.14 H new ATOM 0 HA VAL A 9 3.493 6.768 1.740 1.00 0.13 H new ATOM 0 HB VAL A 9 1.381 5.385 1.331 1.00 0.14 H new ATOM 0 HG11 VAL A 9 1.659 5.416 -1.114 1.00 0.16 H new ATOM 0 HG12 VAL A 9 2.310 6.886 -0.351 1.00 0.16 H new ATOM 0 HG13 VAL A 9 3.416 5.607 -0.905 1.00 0.16 H new ATOM 0 HG21 VAL A 9 1.660 3.281 0.086 1.00 0.18 H new ATOM 0 HG22 VAL A 9 3.418 3.365 0.350 1.00 0.18 H new ATOM 0 HG23 VAL A 9 2.318 3.172 1.736 1.00 0.18 H new ATOM 128 N LEU A 10 2.204 6.102 3.849 1.00 0.13 N ATOM 129 CA LEU A 10 1.689 5.820 5.175 1.00 0.14 C ATOM 130 C LEU A 10 0.268 5.306 5.073 1.00 0.12 C ATOM 131 O LEU A 10 -0.545 5.870 4.340 1.00 0.14 O ATOM 132 CB LEU A 10 1.709 7.077 6.045 1.00 0.19 C ATOM 133 CG LEU A 10 1.015 6.934 7.402 1.00 0.25 C ATOM 134 CD1 LEU A 10 1.837 6.074 8.351 1.00 0.57 C ATOM 135 CD2 LEU A 10 0.739 8.299 8.005 1.00 0.59 C ATOM 0 H LEU A 10 1.835 6.954 3.427 1.00 0.13 H new ATOM 0 HA LEU A 10 2.325 5.064 5.636 1.00 0.14 H new ATOM 0 HB2 LEU A 10 2.746 7.368 6.213 1.00 0.19 H new ATOM 0 HB3 LEU A 10 1.235 7.889 5.495 1.00 0.19 H new ATOM 0 HG LEU A 10 0.061 6.431 7.244 1.00 0.25 H new ATOM 0 HD11 LEU A 10 1.319 5.990 9.307 1.00 0.57 H new ATOM 0 HD12 LEU A 10 1.968 5.081 7.921 1.00 0.57 H new ATOM 0 HD13 LEU A 10 2.813 6.534 8.506 1.00 0.57 H new ATOM 0 HD21 LEU A 10 0.245 8.178 8.969 1.00 0.59 H new ATOM 0 HD22 LEU A 10 1.679 8.833 8.143 1.00 0.59 H new ATOM 0 HD23 LEU A 10 0.094 8.868 7.336 1.00 0.59 H new ATOM 146 N ALA A 11 -0.025 4.237 5.789 1.00 0.13 N ATOM 147 CA ALA A 11 -1.376 3.718 5.842 1.00 0.13 C ATOM 148 C ALA A 11 -2.224 4.532 6.817 1.00 0.12 C ATOM 149 O ALA A 11 -2.007 4.479 8.031 1.00 0.15 O ATOM 150 CB ALA A 11 -1.361 2.259 6.256 1.00 0.16 C ATOM 0 H ALA A 11 0.654 3.713 6.341 1.00 0.13 H new ATOM 0 HA ALA A 11 -1.816 3.798 4.848 1.00 0.13 H new ATOM 0 HB1 ALA A 11 -2.383 1.881 6.292 1.00 0.16 H new ATOM 0 HB2 ALA A 11 -0.785 1.681 5.533 1.00 0.16 H new ATOM 0 HB3 ALA A 11 -0.904 2.165 7.241 1.00 0.16 H new ATOM 156 N LEU A 12 -3.161 5.302 6.283 1.00 0.12 N ATOM 157 CA LEU A 12 -4.053 6.112 7.101 1.00 0.14 C ATOM 158 C LEU A 12 -5.089 5.258 7.819 1.00 0.15 C ATOM 159 O LEU A 12 -5.543 5.607 8.908 1.00 0.21 O ATOM 160 CB LEU A 12 -4.774 7.148 6.239 1.00 0.17 C ATOM 161 CG LEU A 12 -3.959 8.387 5.873 1.00 0.22 C ATOM 162 CD1 LEU A 12 -2.782 8.034 4.987 1.00 0.51 C ATOM 163 CD2 LEU A 12 -4.848 9.421 5.194 1.00 0.56 C ATOM 0 H LEU A 12 -3.324 5.383 5.279 1.00 0.12 H new ATOM 0 HA LEU A 12 -3.437 6.613 7.848 1.00 0.14 H new ATOM 0 HB2 LEU A 12 -5.099 6.664 5.318 1.00 0.17 H new ATOM 0 HB3 LEU A 12 -5.673 7.469 6.765 1.00 0.17 H new ATOM 0 HG LEU A 12 -3.563 8.813 6.795 1.00 0.22 H new ATOM 0 HD11 LEU A 12 -2.224 8.939 4.746 1.00 0.51 H new ATOM 0 HD12 LEU A 12 -2.130 7.334 5.510 1.00 0.51 H new ATOM 0 HD13 LEU A 12 -3.144 7.575 4.067 1.00 0.51 H new ATOM 0 HD21 LEU A 12 -4.255 10.299 4.938 1.00 0.56 H new ATOM 0 HD22 LEU A 12 -5.274 8.994 4.286 1.00 0.56 H new ATOM 0 HD23 LEU A 12 -5.652 9.711 5.871 1.00 0.56 H new ATOM 174 N TYR A 13 -5.477 4.152 7.206 1.00 0.13 N ATOM 175 CA TYR A 13 -6.535 3.320 7.762 1.00 0.14 C ATOM 176 C TYR A 13 -6.147 1.856 7.727 1.00 0.16 C ATOM 177 O TYR A 13 -5.192 1.466 7.052 1.00 0.20 O ATOM 178 CB TYR A 13 -7.842 3.497 6.980 1.00 0.15 C ATOM 179 CG TYR A 13 -8.144 4.920 6.573 1.00 0.14 C ATOM 180 CD1 TYR A 13 -8.659 5.817 7.493 1.00 0.19 C ATOM 181 CD2 TYR A 13 -7.917 5.363 5.280 1.00 0.14 C ATOM 182 CE1 TYR A 13 -8.943 7.122 7.141 1.00 0.22 C ATOM 183 CE2 TYR A 13 -8.194 6.666 4.917 1.00 0.16 C ATOM 184 CZ TYR A 13 -8.692 7.530 5.797 1.00 0.20 C ATOM 185 OH TYR A 13 -8.985 8.841 5.489 1.00 0.25 O ATOM 0 H TYR A 13 -5.080 3.810 6.331 1.00 0.13 H new ATOM 0 HA TYR A 13 -6.682 3.636 8.795 1.00 0.14 H new ATOM 0 HB2 TYR A 13 -7.800 2.878 6.084 1.00 0.15 H new ATOM 0 HB3 TYR A 13 -8.667 3.124 7.587 1.00 0.15 H new ATOM 0 HD1 TYR A 13 -8.842 5.490 8.506 1.00 0.19 H new ATOM 0 HD2 TYR A 13 -7.518 4.679 4.546 1.00 0.14 H new ATOM 0 HE1 TYR A 13 -9.345 7.816 7.865 1.00 0.22 H new ATOM 0 HE2 TYR A 13 -8.004 6.988 3.904 1.00 0.16 H new ATOM 0 HH TYR A 13 -8.774 9.011 4.547 1.00 0.25 H new ATOM 194 N ASP A 14 -6.900 1.056 8.457 1.00 0.17 N ATOM 195 CA ASP A 14 -6.773 -0.387 8.404 1.00 0.21 C ATOM 196 C ASP A 14 -7.611 -0.908 7.253 1.00 0.22 C ATOM 197 O ASP A 14 -8.794 -0.579 7.138 1.00 0.38 O ATOM 198 CB ASP A 14 -7.236 -1.025 9.714 1.00 0.30 C ATOM 199 CG ASP A 14 -7.185 -2.542 9.682 1.00 1.23 C ATOM 200 OD1 ASP A 14 -6.124 -3.114 10.003 1.00 1.92 O ATOM 201 OD2 ASP A 14 -8.213 -3.172 9.356 1.00 1.78 O ATOM 0 H ASP A 14 -7.616 1.388 9.103 1.00 0.17 H new ATOM 0 HA ASP A 14 -5.725 -0.648 8.255 1.00 0.21 H new ATOM 0 HB2 ASP A 14 -6.611 -0.662 10.530 1.00 0.30 H new ATOM 0 HB3 ASP A 14 -8.256 -0.705 9.928 1.00 0.30 H new ATOM 205 N TYR A 15 -7.000 -1.701 6.404 1.00 0.22 N ATOM 206 CA TYR A 15 -7.670 -2.204 5.222 1.00 0.20 C ATOM 207 C TYR A 15 -7.475 -3.708 5.088 1.00 0.22 C ATOM 208 O TYR A 15 -6.382 -4.221 5.321 1.00 0.29 O ATOM 209 CB TYR A 15 -7.150 -1.500 3.968 1.00 0.23 C ATOM 210 CG TYR A 15 -7.790 -2.010 2.696 1.00 0.20 C ATOM 211 CD1 TYR A 15 -9.140 -1.808 2.457 1.00 0.23 C ATOM 212 CD2 TYR A 15 -7.051 -2.712 1.748 1.00 0.23 C ATOM 213 CE1 TYR A 15 -9.739 -2.285 1.313 1.00 0.29 C ATOM 214 CE2 TYR A 15 -7.646 -3.194 0.597 1.00 0.27 C ATOM 215 CZ TYR A 15 -8.992 -2.976 0.385 1.00 0.29 C ATOM 216 OH TYR A 15 -9.594 -3.446 -0.760 1.00 0.37 O ATOM 0 H TYR A 15 -6.035 -2.014 6.509 1.00 0.22 H new ATOM 0 HA TYR A 15 -8.735 -1.998 5.328 1.00 0.20 H new ATOM 0 HB2 TYR A 15 -7.334 -0.429 4.057 1.00 0.23 H new ATOM 0 HB3 TYR A 15 -6.070 -1.634 3.904 1.00 0.23 H new ATOM 0 HD1 TYR A 15 -9.732 -1.267 3.180 1.00 0.23 H new ATOM 0 HD2 TYR A 15 -5.998 -2.883 1.914 1.00 0.23 H new ATOM 0 HE1 TYR A 15 -10.792 -2.118 1.144 1.00 0.29 H new ATOM 0 HE2 TYR A 15 -7.062 -3.737 -0.131 1.00 0.27 H new ATOM 0 HH TYR A 15 -9.286 -2.923 -1.530 1.00 0.37 H new ATOM 225 N GLN A 16 -8.537 -4.392 4.688 1.00 0.21 N ATOM 226 CA GLN A 16 -8.512 -5.837 4.520 1.00 0.27 C ATOM 227 C GLN A 16 -8.586 -6.177 3.036 1.00 0.25 C ATOM 228 O GLN A 16 -9.466 -5.685 2.326 1.00 0.27 O ATOM 229 CB GLN A 16 -9.693 -6.467 5.267 1.00 0.40 C ATOM 230 CG GLN A 16 -9.701 -7.987 5.260 1.00 0.73 C ATOM 231 CD GLN A 16 -8.541 -8.581 6.033 1.00 0.69 C ATOM 232 OE1 GLN A 16 -8.058 -7.992 7.000 1.00 1.44 O ATOM 233 NE2 GLN A 16 -8.089 -9.752 5.618 1.00 1.35 N ATOM 0 H GLN A 16 -9.437 -3.963 4.472 1.00 0.21 H new ATOM 0 HA GLN A 16 -7.584 -6.235 4.931 1.00 0.27 H new ATOM 0 HB2 GLN A 16 -9.680 -6.121 6.300 1.00 0.40 H new ATOM 0 HB3 GLN A 16 -10.621 -6.109 4.822 1.00 0.40 H new ATOM 0 HG2 GLN A 16 -10.638 -8.343 5.688 1.00 0.73 H new ATOM 0 HG3 GLN A 16 -9.666 -8.342 4.230 1.00 0.73 H new ATOM 0 HE21 GLN A 16 -8.517 -10.207 4.812 1.00 1.35 H new ATOM 0 HE22 GLN A 16 -7.312 -10.200 6.104 1.00 1.35 H new ATOM 240 N GLU A 17 -7.652 -6.994 2.568 1.00 0.24 N ATOM 241 CA GLU A 17 -7.630 -7.415 1.174 1.00 0.25 C ATOM 242 C GLU A 17 -8.908 -8.173 0.818 1.00 0.30 C ATOM 243 O GLU A 17 -9.341 -9.069 1.551 1.00 0.36 O ATOM 244 CB GLU A 17 -6.391 -8.277 0.908 1.00 0.28 C ATOM 245 CG GLU A 17 -6.254 -9.469 1.841 1.00 0.35 C ATOM 246 CD GLU A 17 -4.868 -10.080 1.815 1.00 0.73 C ATOM 247 OE1 GLU A 17 -3.989 -9.586 2.552 1.00 1.23 O ATOM 248 OE2 GLU A 17 -4.653 -11.054 1.064 1.00 0.86 O ATOM 0 H GLU A 17 -6.897 -7.379 3.136 1.00 0.24 H new ATOM 0 HA GLU A 17 -7.580 -6.530 0.540 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -6.425 -8.636 -0.121 1.00 0.28 H new ATOM 0 HB3 GLU A 17 -5.501 -7.654 0.999 1.00 0.28 H new ATOM 0 HG2 GLU A 17 -6.489 -9.157 2.859 1.00 0.35 H new ATOM 0 HG3 GLU A 17 -6.986 -10.228 1.563 1.00 0.35 H new ATOM 253 N LYS A 18 -9.520 -7.795 -0.296 1.00 0.41 N ATOM 254 CA LYS A 18 -10.757 -8.427 -0.733 1.00 0.51 C ATOM 255 C LYS A 18 -10.431 -9.634 -1.600 1.00 0.55 C ATOM 256 O LYS A 18 -11.037 -10.700 -1.467 1.00 0.68 O ATOM 257 CB LYS A 18 -11.633 -7.435 -1.511 1.00 0.64 C ATOM 258 CG LYS A 18 -12.082 -6.226 -0.692 1.00 0.96 C ATOM 259 CD LYS A 18 -12.890 -5.254 -1.539 1.00 1.03 C ATOM 260 CE LYS A 18 -12.060 -4.690 -2.680 1.00 1.00 C ATOM 261 NZ LYS A 18 -12.860 -3.818 -3.584 1.00 1.48 N ATOM 0 H LYS A 18 -9.181 -7.056 -0.912 1.00 0.41 H new ATOM 0 HA LYS A 18 -11.315 -8.752 0.145 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -11.081 -7.085 -2.383 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -12.515 -7.958 -1.881 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -12.682 -6.560 0.154 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -11.209 -5.717 -0.283 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -13.767 -5.762 -1.941 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -13.253 -4.439 -0.913 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -11.226 -4.119 -2.272 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.632 -5.511 -3.256 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -12.235 -3.121 -4.036 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 -13.315 -4.401 -4.315 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 -13.590 -3.323 -3.033 1.00 1.48 H new ATOM 271 N SER A 19 -9.470 -9.449 -2.490 1.00 0.60 N ATOM 272 CA SER A 19 -8.965 -10.519 -3.324 1.00 0.70 C ATOM 273 C SER A 19 -7.467 -10.673 -3.071 1.00 0.63 C ATOM 274 O SER A 19 -6.843 -9.765 -2.520 1.00 0.52 O ATOM 275 CB SER A 19 -9.230 -10.190 -4.796 1.00 0.85 C ATOM 276 OG SER A 19 -10.567 -9.749 -4.980 1.00 1.32 O ATOM 0 H SER A 19 -9.019 -8.549 -2.652 1.00 0.60 H new ATOM 0 HA SER A 19 -9.469 -11.455 -3.083 1.00 0.70 H new ATOM 0 HB2 SER A 19 -8.538 -9.418 -5.131 1.00 0.85 H new ATOM 0 HB3 SER A 19 -9.045 -11.072 -5.410 1.00 0.85 H new ATOM 0 HG SER A 19 -10.716 -9.542 -5.926 1.00 1.32 H new ATOM 281 N PRO A 20 -6.868 -11.818 -3.443 1.00 0.75 N ATOM 282 CA PRO A 20 -5.420 -12.053 -3.290 1.00 0.76 C ATOM 283 C PRO A 20 -4.560 -11.082 -4.110 1.00 0.63 C ATOM 284 O PRO A 20 -3.330 -11.135 -4.061 1.00 0.67 O ATOM 285 CB PRO A 20 -5.245 -13.489 -3.794 1.00 0.95 C ATOM 286 CG PRO A 20 -6.590 -14.099 -3.641 1.00 1.06 C ATOM 287 CD PRO A 20 -7.543 -13.003 -3.998 1.00 0.94 C ATOM 0 HA PRO A 20 -5.093 -11.898 -2.262 1.00 0.76 H new ATOM 0 HB2 PRO A 20 -4.915 -13.508 -4.833 1.00 0.95 H new ATOM 0 HB3 PRO A 20 -4.496 -14.026 -3.212 1.00 0.95 H new ATOM 0 HG2 PRO A 20 -6.712 -14.960 -4.298 1.00 1.06 H new ATOM 0 HG3 PRO A 20 -6.753 -14.450 -2.622 1.00 1.06 H new ATOM 0 HD2 PRO A 20 -7.688 -12.923 -5.075 1.00 0.94 H new ATOM 0 HD3 PRO A 20 -8.527 -13.157 -3.555 1.00 0.94 H new ATOM 292 N ALA A 21 -5.213 -10.214 -4.873 1.00 0.54 N ATOM 293 CA ALA A 21 -4.520 -9.164 -5.600 1.00 0.43 C ATOM 294 C ALA A 21 -4.280 -7.964 -4.690 1.00 0.29 C ATOM 295 O ALA A 21 -3.367 -7.176 -4.912 1.00 0.25 O ATOM 296 CB ALA A 21 -5.315 -8.751 -6.831 1.00 0.47 C ATOM 0 H ALA A 21 -6.225 -10.219 -5.003 1.00 0.54 H new ATOM 0 HA ALA A 21 -3.555 -9.549 -5.931 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -4.780 -7.964 -7.362 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -5.441 -9.611 -7.488 1.00 0.47 H new ATOM 0 HB3 ALA A 21 -6.294 -8.382 -6.525 1.00 0.47 H new ATOM 302 N GLU A 22 -5.112 -7.840 -3.664 1.00 0.28 N ATOM 303 CA GLU A 22 -4.968 -6.785 -2.673 1.00 0.22 C ATOM 304 C GLU A 22 -4.168 -7.309 -1.489 1.00 0.20 C ATOM 305 O GLU A 22 -3.998 -8.518 -1.346 1.00 0.25 O ATOM 306 CB GLU A 22 -6.340 -6.284 -2.181 1.00 0.26 C ATOM 307 CG GLU A 22 -7.220 -5.680 -3.268 1.00 0.35 C ATOM 308 CD GLU A 22 -8.081 -6.704 -3.974 1.00 0.92 C ATOM 309 OE1 GLU A 22 -7.601 -7.299 -4.961 1.00 1.28 O ATOM 310 OE2 GLU A 22 -9.230 -6.927 -3.548 1.00 1.41 O ATOM 0 H GLU A 22 -5.901 -8.465 -3.497 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.447 -5.949 -3.140 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -6.873 -7.116 -1.721 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -6.182 -5.537 -1.403 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -7.862 -4.918 -2.826 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -6.588 -5.178 -4.001 1.00 0.35 H new ATOM 315 N VAL A 23 -3.664 -6.411 -0.652 1.00 0.16 N ATOM 316 CA VAL A 23 -2.999 -6.820 0.578 1.00 0.17 C ATOM 317 C VAL A 23 -3.595 -6.113 1.789 1.00 0.16 C ATOM 318 O VAL A 23 -4.078 -4.983 1.698 1.00 0.21 O ATOM 319 CB VAL A 23 -1.477 -6.567 0.543 1.00 0.20 C ATOM 320 CG1 VAL A 23 -0.773 -7.622 -0.292 1.00 0.23 C ATOM 321 CG2 VAL A 23 -1.171 -5.174 0.018 1.00 0.20 C ATOM 0 H VAL A 23 -3.702 -5.403 -0.801 1.00 0.16 H new ATOM 0 HA VAL A 23 -3.163 -7.894 0.663 1.00 0.17 H new ATOM 0 HB VAL A 23 -1.101 -6.635 1.564 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.299 -7.423 -0.302 1.00 0.23 H new ATOM 0 HG12 VAL A 23 -0.955 -8.607 0.138 1.00 0.23 H new ATOM 0 HG13 VAL A 23 -1.157 -7.594 -1.312 1.00 0.23 H new ATOM 0 HG21 VAL A 23 -0.092 -5.020 0.003 1.00 0.20 H new ATOM 0 HG22 VAL A 23 -1.566 -5.071 -0.992 1.00 0.20 H new ATOM 0 HG23 VAL A 23 -1.635 -4.431 0.667 1.00 0.20 H new ATOM 331 N THR A 24 -3.572 -6.802 2.914 1.00 0.18 N ATOM 332 CA THR A 24 -4.070 -6.256 4.166 1.00 0.20 C ATOM 333 C THR A 24 -3.020 -5.369 4.830 1.00 0.25 C ATOM 334 O THR A 24 -1.858 -5.759 4.969 1.00 0.36 O ATOM 335 CB THR A 24 -4.471 -7.394 5.123 1.00 0.26 C ATOM 336 OG1 THR A 24 -5.432 -8.237 4.484 1.00 0.31 O ATOM 337 CG2 THR A 24 -5.040 -6.856 6.427 1.00 0.29 C ATOM 0 H THR A 24 -3.209 -7.753 2.988 1.00 0.18 H new ATOM 0 HA THR A 24 -4.947 -5.648 3.944 1.00 0.20 H new ATOM 0 HB THR A 24 -3.575 -7.967 5.364 1.00 0.26 H new ATOM 0 HG1 THR A 24 -4.972 -8.866 3.890 1.00 0.31 H new ATOM 0 HG21 THR A 24 -5.311 -7.688 7.076 1.00 0.29 H new ATOM 0 HG22 THR A 24 -4.292 -6.238 6.923 1.00 0.29 H new ATOM 0 HG23 THR A 24 -5.925 -6.256 6.217 1.00 0.29 H new ATOM 345 N MET A 25 -3.438 -4.179 5.239 1.00 0.24 N ATOM 346 CA MET A 25 -2.548 -3.238 5.906 1.00 0.28 C ATOM 347 C MET A 25 -3.291 -2.548 7.044 1.00 0.21 C ATOM 348 O MET A 25 -4.506 -2.680 7.165 1.00 0.28 O ATOM 349 CB MET A 25 -2.012 -2.195 4.914 1.00 0.37 C ATOM 350 CG MET A 25 -3.068 -1.222 4.410 1.00 0.38 C ATOM 351 SD MET A 25 -2.371 0.083 3.377 1.00 0.60 S ATOM 352 CE MET A 25 -3.805 1.117 3.078 1.00 1.10 C ATOM 0 H MET A 25 -4.393 -3.841 5.120 1.00 0.24 H new ATOM 0 HA MET A 25 -1.699 -3.789 6.311 1.00 0.28 H new ATOM 0 HB2 MET A 25 -1.211 -1.631 5.393 1.00 0.37 H new ATOM 0 HB3 MET A 25 -1.572 -2.712 4.061 1.00 0.37 H new ATOM 0 HG2 MET A 25 -3.819 -1.769 3.840 1.00 0.38 H new ATOM 0 HG3 MET A 25 -3.579 -0.773 5.262 1.00 0.38 H new ATOM 0 HE1 MET A 25 -3.578 1.835 2.290 1.00 1.10 H new ATOM 0 HE2 MET A 25 -4.645 0.494 2.771 1.00 1.10 H new ATOM 0 HE3 MET A 25 -4.065 1.652 3.992 1.00 1.10 H new ATOM 360 N LYS A 26 -2.568 -1.807 7.869 1.00 0.24 N ATOM 361 CA LYS A 26 -3.184 -1.118 8.999 1.00 0.24 C ATOM 362 C LYS A 26 -2.469 0.184 9.309 1.00 0.14 C ATOM 363 O LYS A 26 -1.274 0.331 9.047 1.00 0.17 O ATOM 364 CB LYS A 26 -3.268 -1.997 10.279 1.00 0.42 C ATOM 365 CG LYS A 26 -1.984 -2.714 10.693 1.00 0.72 C ATOM 366 CD LYS A 26 -1.752 -3.974 9.867 1.00 0.82 C ATOM 367 CE LYS A 26 -2.520 -5.181 10.410 1.00 1.86 C ATOM 368 NZ LYS A 26 -3.960 -4.891 10.669 1.00 2.97 N ATOM 0 H LYS A 26 -1.562 -1.666 7.781 1.00 0.24 H new ATOM 0 HA LYS A 26 -4.206 -0.900 8.690 1.00 0.24 H new ATOM 0 HB2 LYS A 26 -3.590 -1.366 11.107 1.00 0.42 H new ATOM 0 HB3 LYS A 26 -4.045 -2.746 10.129 1.00 0.42 H new ATOM 0 HG2 LYS A 26 -1.136 -2.040 10.575 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -2.038 -2.976 11.750 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -2.054 -3.789 8.836 1.00 0.82 H new ATOM 0 HD3 LYS A 26 -0.686 -4.203 9.851 1.00 0.82 H new ATOM 0 HE2 LYS A 26 -2.444 -6.003 9.698 1.00 1.86 H new ATOM 0 HE3 LYS A 26 -2.051 -5.516 11.335 1.00 1.86 H new ATOM 0 HZ1 LYS A 26 -4.430 -5.750 11.019 1.00 2.97 H new ATOM 0 HZ2 LYS A 26 -4.040 -4.138 11.382 1.00 2.97 H new ATOM 0 HZ3 LYS A 26 -4.416 -4.582 9.787 1.00 2.97 H new ATOM 378 N LYS A 27 -3.243 1.113 9.857 1.00 0.17 N ATOM 379 CA LYS A 27 -2.775 2.435 10.255 1.00 0.21 C ATOM 380 C LYS A 27 -1.425 2.379 10.972 1.00 0.18 C ATOM 381 O LYS A 27 -1.206 1.542 11.849 1.00 0.24 O ATOM 382 CB LYS A 27 -3.835 3.059 11.176 1.00 0.34 C ATOM 383 CG LYS A 27 -3.380 4.273 11.974 1.00 0.76 C ATOM 384 CD LYS A 27 -3.463 5.560 11.173 1.00 1.95 C ATOM 385 CE LYS A 27 -3.258 6.777 12.065 1.00 2.75 C ATOM 386 NZ LYS A 27 -3.656 8.038 11.387 1.00 3.98 N ATOM 0 H LYS A 27 -4.235 0.965 10.041 1.00 0.17 H new ATOM 0 HA LYS A 27 -2.631 3.040 9.360 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -4.694 3.346 10.569 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -4.179 2.296 11.874 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -3.994 4.366 12.870 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -2.353 4.121 12.306 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.709 5.551 10.386 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -4.434 5.624 10.683 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -3.839 6.658 12.979 1.00 2.75 H new ATOM 0 HE3 LYS A 27 -2.210 6.839 12.359 1.00 2.75 H new ATOM 0 HZ1 LYS A 27 -3.500 8.841 12.029 1.00 3.98 H new ATOM 0 HZ2 LYS A 27 -3.084 8.166 10.528 1.00 3.98 H new ATOM 0 HZ3 LYS A 27 -4.662 7.991 11.129 1.00 3.98 H new ATOM 396 N GLY A 28 -0.523 3.269 10.578 1.00 0.21 N ATOM 397 CA GLY A 28 0.765 3.368 11.234 1.00 0.26 C ATOM 398 C GLY A 28 1.852 2.617 10.500 1.00 0.25 C ATOM 399 O GLY A 28 3.021 2.671 10.883 1.00 0.40 O ATOM 0 H GLY A 28 -0.663 3.927 9.811 1.00 0.21 H new ATOM 0 HA2 GLY A 28 1.046 4.418 11.317 1.00 0.26 H new ATOM 0 HA3 GLY A 28 0.682 2.979 12.249 1.00 0.26 H new ATOM 403 N ASP A 29 1.477 1.923 9.436 1.00 0.23 N ATOM 404 CA ASP A 29 2.435 1.153 8.662 1.00 0.24 C ATOM 405 C ASP A 29 2.962 1.984 7.507 1.00 0.20 C ATOM 406 O ASP A 29 2.213 2.741 6.884 1.00 0.20 O ATOM 407 CB ASP A 29 1.807 -0.127 8.111 1.00 0.29 C ATOM 408 CG ASP A 29 2.716 -1.326 8.288 1.00 0.66 C ATOM 409 OD1 ASP A 29 3.607 -1.526 7.435 1.00 1.39 O ATOM 410 OD2 ASP A 29 2.534 -2.080 9.266 1.00 1.08 O ATOM 0 H ASP A 29 0.518 1.878 9.091 1.00 0.23 H new ATOM 0 HA ASP A 29 3.253 0.881 9.328 1.00 0.24 H new ATOM 0 HB2 ASP A 29 0.859 -0.313 8.616 1.00 0.29 H new ATOM 0 HB3 ASP A 29 1.583 0.005 7.052 1.00 0.29 H new ATOM 414 N ILE A 30 4.247 1.856 7.235 1.00 0.22 N ATOM 415 CA ILE A 30 4.856 2.518 6.093 1.00 0.20 C ATOM 416 C ILE A 30 5.099 1.486 4.999 1.00 0.21 C ATOM 417 O ILE A 30 5.893 0.559 5.174 1.00 0.28 O ATOM 418 CB ILE A 30 6.197 3.220 6.458 1.00 0.27 C ATOM 419 CG1 ILE A 30 5.983 4.440 7.372 1.00 0.31 C ATOM 420 CG2 ILE A 30 6.943 3.645 5.201 1.00 0.32 C ATOM 421 CD1 ILE A 30 5.519 4.109 8.775 1.00 0.28 C ATOM 0 H ILE A 30 4.894 1.297 7.792 1.00 0.22 H new ATOM 0 HA ILE A 30 4.171 3.294 5.750 1.00 0.20 H new ATOM 0 HB ILE A 30 6.796 2.492 7.005 1.00 0.27 H new ATOM 0 HG12 ILE A 30 6.918 4.997 7.436 1.00 0.31 H new ATOM 0 HG13 ILE A 30 5.250 5.100 6.908 1.00 0.31 H new ATOM 0 HG21 ILE A 30 7.877 4.133 5.480 1.00 0.32 H new ATOM 0 HG22 ILE A 30 7.160 2.767 4.592 1.00 0.32 H new ATOM 0 HG23 ILE A 30 6.327 4.339 4.630 1.00 0.32 H new ATOM 0 HD11 ILE A 30 5.396 5.030 9.344 1.00 0.28 H new ATOM 0 HD12 ILE A 30 4.567 3.581 8.728 1.00 0.28 H new ATOM 0 HD13 ILE A 30 6.260 3.477 9.264 1.00 0.28 H new ATOM 432 N LEU A 31 4.405 1.631 3.879 1.00 0.18 N ATOM 433 CA LEU A 31 4.504 0.636 2.811 1.00 0.25 C ATOM 434 C LEU A 31 5.254 1.236 1.621 1.00 0.17 C ATOM 435 O LEU A 31 5.438 2.454 1.547 1.00 0.17 O ATOM 436 CB LEU A 31 3.139 0.072 2.326 1.00 0.40 C ATOM 437 CG LEU A 31 1.909 0.141 3.240 1.00 0.30 C ATOM 438 CD1 LEU A 31 0.885 -0.851 2.731 1.00 0.54 C ATOM 439 CD2 LEU A 31 2.229 -0.148 4.695 1.00 0.38 C ATOM 0 H LEU A 31 3.777 2.411 3.684 1.00 0.18 H new ATOM 0 HA LEU A 31 5.045 -0.208 3.239 1.00 0.25 H new ATOM 0 HB2 LEU A 31 2.885 0.591 1.402 1.00 0.40 H new ATOM 0 HB3 LEU A 31 3.294 -0.976 2.071 1.00 0.40 H new ATOM 0 HG LEU A 31 1.524 1.160 3.209 1.00 0.30 H new ATOM 0 HD11 LEU A 31 0.000 -0.819 3.367 1.00 0.54 H new ATOM 0 HD12 LEU A 31 0.607 -0.594 1.709 1.00 0.54 H new ATOM 0 HD13 LEU A 31 1.310 -1.855 2.750 1.00 0.54 H new ATOM 0 HD21 LEU A 31 1.317 -0.083 5.288 1.00 0.38 H new ATOM 0 HD22 LEU A 31 2.649 -1.150 4.783 1.00 0.38 H new ATOM 0 HD23 LEU A 31 2.952 0.581 5.060 1.00 0.38 H new ATOM 450 N THR A 32 5.696 0.388 0.700 1.00 0.18 N ATOM 451 CA THR A 32 6.420 0.848 -0.477 1.00 0.17 C ATOM 452 C THR A 32 5.543 0.777 -1.719 1.00 0.15 C ATOM 453 O THR A 32 4.907 -0.247 -1.970 1.00 0.23 O ATOM 454 CB THR A 32 7.689 0.006 -0.715 1.00 0.24 C ATOM 455 OG1 THR A 32 8.516 0.029 0.456 1.00 0.37 O ATOM 456 CG2 THR A 32 8.473 0.532 -1.909 1.00 0.27 C ATOM 0 H THR A 32 5.565 -0.623 0.746 1.00 0.18 H new ATOM 0 HA THR A 32 6.705 1.884 -0.292 1.00 0.17 H new ATOM 0 HB THR A 32 7.386 -1.019 -0.926 1.00 0.24 H new ATOM 0 HG1 THR A 32 9.320 -0.509 0.299 1.00 0.37 H new ATOM 0 HG21 THR A 32 9.364 -0.078 -2.057 1.00 0.27 H new ATOM 0 HG22 THR A 32 7.850 0.487 -2.802 1.00 0.27 H new ATOM 0 HG23 THR A 32 8.768 1.565 -1.724 1.00 0.27 H new ATOM 464 N LEU A 33 5.508 1.857 -2.492 1.00 0.15 N ATOM 465 CA LEU A 33 4.739 1.876 -3.725 1.00 0.17 C ATOM 466 C LEU A 33 5.454 1.121 -4.834 1.00 0.18 C ATOM 467 O LEU A 33 6.650 1.305 -5.072 1.00 0.26 O ATOM 468 CB LEU A 33 4.446 3.300 -4.178 1.00 0.22 C ATOM 469 CG LEU A 33 3.377 4.012 -3.370 1.00 0.16 C ATOM 470 CD1 LEU A 33 3.268 5.457 -3.819 1.00 0.23 C ATOM 471 CD2 LEU A 33 2.032 3.320 -3.514 1.00 0.23 C ATOM 0 H LEU A 33 6.002 2.725 -2.286 1.00 0.15 H new ATOM 0 HA LEU A 33 3.793 1.377 -3.516 1.00 0.17 H new ATOM 0 HB2 LEU A 33 5.367 3.880 -4.128 1.00 0.22 H new ATOM 0 HB3 LEU A 33 4.139 3.279 -5.224 1.00 0.22 H new ATOM 0 HG LEU A 33 3.665 3.980 -2.319 1.00 0.16 H new ATOM 0 HD11 LEU A 33 2.499 5.962 -3.235 1.00 0.23 H new ATOM 0 HD12 LEU A 33 4.225 5.958 -3.670 1.00 0.23 H new ATOM 0 HD13 LEU A 33 3.002 5.491 -4.876 1.00 0.23 H new ATOM 0 HD21 LEU A 33 1.285 3.851 -2.925 1.00 0.23 H new ATOM 0 HD22 LEU A 33 1.734 3.319 -4.562 1.00 0.23 H new ATOM 0 HD23 LEU A 33 2.111 2.293 -3.158 1.00 0.23 H new ATOM 482 N LEU A 34 4.704 0.264 -5.496 1.00 0.17 N ATOM 483 CA LEU A 34 5.202 -0.514 -6.614 1.00 0.18 C ATOM 484 C LEU A 34 4.646 0.052 -7.916 1.00 0.21 C ATOM 485 O LEU A 34 5.334 0.110 -8.937 1.00 0.27 O ATOM 486 CB LEU A 34 4.775 -1.977 -6.448 1.00 0.18 C ATOM 487 CG LEU A 34 5.069 -2.596 -5.077 1.00 0.18 C ATOM 488 CD1 LEU A 34 4.598 -4.041 -5.039 1.00 0.20 C ATOM 489 CD2 LEU A 34 6.554 -2.508 -4.744 1.00 0.20 C ATOM 0 H LEU A 34 3.725 0.086 -5.273 1.00 0.17 H new ATOM 0 HA LEU A 34 6.290 -0.463 -6.642 1.00 0.18 H new ATOM 0 HB2 LEU A 34 3.704 -2.049 -6.638 1.00 0.18 H new ATOM 0 HB3 LEU A 34 5.275 -2.573 -7.212 1.00 0.18 H new ATOM 0 HG LEU A 34 4.522 -2.030 -4.323 1.00 0.18 H new ATOM 0 HD11 LEU A 34 4.813 -4.468 -4.060 1.00 0.20 H new ATOM 0 HD12 LEU A 34 3.524 -4.079 -5.223 1.00 0.20 H new ATOM 0 HD13 LEU A 34 5.118 -4.614 -5.807 1.00 0.20 H new ATOM 0 HD21 LEU A 34 6.735 -2.954 -3.766 1.00 0.20 H new ATOM 0 HD22 LEU A 34 7.129 -3.044 -5.499 1.00 0.20 H new ATOM 0 HD23 LEU A 34 6.862 -1.463 -4.728 1.00 0.20 H new ATOM 500 N ASN A 35 3.389 0.476 -7.860 1.00 0.24 N ATOM 501 CA ASN A 35 2.715 1.074 -9.006 1.00 0.27 C ATOM 502 C ASN A 35 1.535 1.897 -8.519 1.00 0.22 C ATOM 503 O ASN A 35 0.608 1.361 -7.912 1.00 0.25 O ATOM 504 CB ASN A 35 2.234 -0.007 -9.981 1.00 0.35 C ATOM 505 CG ASN A 35 1.645 0.565 -11.264 1.00 0.41 C ATOM 506 OD1 ASN A 35 1.034 1.636 -11.274 1.00 0.53 O ATOM 507 ND2 ASN A 35 1.835 -0.148 -12.359 1.00 0.82 N ATOM 0 H ASN A 35 2.810 0.415 -7.022 1.00 0.24 H new ATOM 0 HA ASN A 35 3.419 1.717 -9.534 1.00 0.27 H new ATOM 0 HB2 ASN A 35 3.070 -0.660 -10.232 1.00 0.35 H new ATOM 0 HB3 ASN A 35 1.484 -0.625 -9.488 1.00 0.35 H new ATOM 0 HD21 ASN A 35 1.471 0.183 -13.253 1.00 0.82 H new ATOM 0 HD22 ASN A 35 2.346 -1.030 -12.311 1.00 0.82 H new ATOM 513 N SER A 36 1.572 3.192 -8.778 1.00 0.23 N ATOM 514 CA SER A 36 0.520 4.082 -8.325 1.00 0.22 C ATOM 515 C SER A 36 0.049 4.979 -9.456 1.00 0.26 C ATOM 516 O SER A 36 -0.432 6.090 -9.231 1.00 0.31 O ATOM 517 CB SER A 36 1.013 4.903 -7.147 1.00 0.29 C ATOM 518 OG SER A 36 1.722 4.083 -6.252 1.00 0.64 O ATOM 0 H SER A 36 2.319 3.650 -9.300 1.00 0.23 H new ATOM 0 HA SER A 36 -0.333 3.485 -8.001 1.00 0.22 H new ATOM 0 HB2 SER A 36 1.655 5.711 -7.499 1.00 0.29 H new ATOM 0 HB3 SER A 36 0.168 5.366 -6.637 1.00 0.29 H new ATOM 0 HG SER A 36 2.622 3.917 -6.603 1.00 0.64 H new ATOM 523 N THR A 37 0.170 4.478 -10.679 1.00 0.28 N ATOM 524 CA THR A 37 -0.303 5.214 -11.838 1.00 0.35 C ATOM 525 C THR A 37 -1.821 5.049 -11.974 1.00 0.30 C ATOM 526 O THR A 37 -2.465 5.686 -12.811 1.00 0.36 O ATOM 527 CB THR A 37 0.424 4.768 -13.129 1.00 0.44 C ATOM 528 OG1 THR A 37 0.371 5.814 -14.109 1.00 0.54 O ATOM 529 CG2 THR A 37 -0.177 3.494 -13.712 1.00 0.46 C ATOM 0 H THR A 37 0.589 3.572 -10.890 1.00 0.28 H new ATOM 0 HA THR A 37 -0.075 6.270 -11.692 1.00 0.35 H new ATOM 0 HB THR A 37 1.460 4.559 -12.863 1.00 0.44 H new ATOM 0 HG1 THR A 37 0.835 5.524 -14.922 1.00 0.54 H new ATOM 0 HG21 THR A 37 0.364 3.218 -14.617 1.00 0.46 H new ATOM 0 HG22 THR A 37 -0.099 2.688 -12.982 1.00 0.46 H new ATOM 0 HG23 THR A 37 -1.226 3.664 -13.954 1.00 0.46 H new ATOM 537 N ASN A 38 -2.378 4.185 -11.131 1.00 0.25 N ATOM 538 CA ASN A 38 -3.823 4.014 -11.029 1.00 0.25 C ATOM 539 C ASN A 38 -4.350 5.031 -10.026 1.00 0.27 C ATOM 540 O ASN A 38 -3.696 5.317 -9.027 1.00 0.39 O ATOM 541 CB ASN A 38 -4.155 2.574 -10.600 1.00 0.30 C ATOM 542 CG ASN A 38 -5.648 2.239 -10.608 1.00 0.28 C ATOM 543 OD1 ASN A 38 -6.499 3.066 -10.282 1.00 0.34 O ATOM 544 ND2 ASN A 38 -5.977 1.008 -10.981 1.00 0.32 N ATOM 0 H ASN A 38 -1.843 3.586 -10.502 1.00 0.25 H new ATOM 0 HA ASN A 38 -4.300 4.182 -11.995 1.00 0.25 H new ATOM 0 HB2 ASN A 38 -3.636 1.882 -11.263 1.00 0.30 H new ATOM 0 HB3 ASN A 38 -3.763 2.408 -9.596 1.00 0.30 H new ATOM 0 HD21 ASN A 38 -6.957 0.726 -11.003 1.00 0.32 H new ATOM 0 HD22 ASN A 38 -5.250 0.344 -11.246 1.00 0.32 H new ATOM 550 N LYS A 39 -5.515 5.582 -10.295 1.00 0.26 N ATOM 551 CA LYS A 39 -6.015 6.710 -9.514 1.00 0.32 C ATOM 552 C LYS A 39 -6.809 6.265 -8.287 1.00 0.29 C ATOM 553 O LYS A 39 -7.107 7.081 -7.415 1.00 0.38 O ATOM 554 CB LYS A 39 -6.866 7.649 -10.387 1.00 0.47 C ATOM 555 CG LYS A 39 -8.193 7.065 -10.869 1.00 1.09 C ATOM 556 CD LYS A 39 -8.933 8.046 -11.763 1.00 1.58 C ATOM 557 CE LYS A 39 -10.298 7.516 -12.171 1.00 2.48 C ATOM 558 NZ LYS A 39 -10.978 8.427 -13.129 1.00 3.29 N ATOM 0 H LYS A 39 -6.136 5.274 -11.043 1.00 0.26 H new ATOM 0 HA LYS A 39 -5.140 7.253 -9.156 1.00 0.32 H new ATOM 0 HB2 LYS A 39 -7.072 8.558 -9.821 1.00 0.47 H new ATOM 0 HB3 LYS A 39 -6.279 7.941 -11.257 1.00 0.47 H new ATOM 0 HG2 LYS A 39 -8.009 6.139 -11.414 1.00 1.09 H new ATOM 0 HG3 LYS A 39 -8.815 6.811 -10.010 1.00 1.09 H new ATOM 0 HD2 LYS A 39 -9.053 8.995 -11.241 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -8.339 8.245 -12.655 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -10.185 6.531 -12.623 1.00 2.48 H new ATOM 0 HE3 LYS A 39 -10.920 7.391 -11.284 1.00 2.48 H new ATOM 0 HZ1 LYS A 39 -11.906 8.032 -13.384 1.00 3.29 H new ATOM 0 HZ2 LYS A 39 -11.108 9.360 -12.688 1.00 3.29 H new ATOM 0 HZ3 LYS A 39 -10.397 8.527 -13.986 1.00 3.29 H new ATOM 568 N ASP A 40 -7.155 4.989 -8.210 1.00 0.25 N ATOM 569 CA ASP A 40 -7.926 4.499 -7.065 1.00 0.26 C ATOM 570 C ASP A 40 -7.205 3.363 -6.341 1.00 0.19 C ATOM 571 O ASP A 40 -7.414 3.142 -5.146 1.00 0.21 O ATOM 572 CB ASP A 40 -9.320 4.041 -7.514 1.00 0.33 C ATOM 573 CG ASP A 40 -10.213 3.643 -6.352 1.00 0.90 C ATOM 574 OD1 ASP A 40 -10.430 4.478 -5.448 1.00 1.08 O ATOM 575 OD2 ASP A 40 -10.669 2.480 -6.319 1.00 1.47 O ATOM 0 H ASP A 40 -6.923 4.282 -8.908 1.00 0.25 H new ATOM 0 HA ASP A 40 -8.031 5.326 -6.363 1.00 0.26 H new ATOM 0 HB2 ASP A 40 -9.798 4.844 -8.075 1.00 0.33 H new ATOM 0 HB3 ASP A 40 -9.218 3.195 -8.194 1.00 0.33 H new ATOM 579 N TRP A 41 -6.336 2.660 -7.051 1.00 0.15 N ATOM 580 CA TRP A 41 -5.650 1.508 -6.487 1.00 0.13 C ATOM 581 C TRP A 41 -4.145 1.642 -6.642 1.00 0.12 C ATOM 582 O TRP A 41 -3.638 1.812 -7.749 1.00 0.15 O ATOM 583 CB TRP A 41 -6.120 0.220 -7.164 1.00 0.16 C ATOM 584 CG TRP A 41 -7.551 -0.115 -6.895 1.00 0.19 C ATOM 585 CD1 TRP A 41 -8.620 0.163 -7.692 1.00 0.24 C ATOM 586 CD2 TRP A 41 -8.066 -0.795 -5.746 1.00 0.20 C ATOM 587 NE1 TRP A 41 -9.773 -0.312 -7.115 1.00 0.28 N ATOM 588 CE2 TRP A 41 -9.457 -0.903 -5.918 1.00 0.25 C ATOM 589 CE3 TRP A 41 -7.484 -1.328 -4.591 1.00 0.19 C ATOM 590 CZ2 TRP A 41 -10.276 -1.523 -4.976 1.00 0.27 C ATOM 591 CZ3 TRP A 41 -8.297 -1.940 -3.658 1.00 0.22 C ATOM 592 CH2 TRP A 41 -9.680 -2.035 -3.855 1.00 0.26 C ATOM 0 H TRP A 41 -6.089 2.867 -8.019 1.00 0.15 H new ATOM 0 HA TRP A 41 -5.891 1.465 -5.425 1.00 0.13 H new ATOM 0 HB2 TRP A 41 -5.974 0.312 -8.240 1.00 0.16 H new ATOM 0 HB3 TRP A 41 -5.494 -0.606 -6.827 1.00 0.16 H new ATOM 0 HD1 TRP A 41 -8.569 0.681 -8.638 1.00 0.24 H new ATOM 0 HE1 TRP A 41 -10.710 -0.237 -7.511 1.00 0.28 H new ATOM 0 HE3 TRP A 41 -6.418 -1.262 -4.432 1.00 0.19 H new ATOM 0 HZ2 TRP A 41 -11.343 -1.597 -5.125 1.00 0.27 H new ATOM 0 HZ3 TRP A 41 -7.859 -2.352 -2.761 1.00 0.22 H new ATOM 0 HH2 TRP A 41 -10.289 -2.522 -3.108 1.00 0.26 H new ATOM 602 N TRP A 42 -3.430 1.565 -5.532 1.00 0.10 N ATOM 603 CA TRP A 42 -1.983 1.631 -5.560 1.00 0.11 C ATOM 604 C TRP A 42 -1.392 0.297 -5.131 1.00 0.12 C ATOM 605 O TRP A 42 -1.726 -0.229 -4.073 1.00 0.17 O ATOM 606 CB TRP A 42 -1.466 2.759 -4.659 1.00 0.12 C ATOM 607 CG TRP A 42 -1.702 4.131 -5.224 1.00 0.13 C ATOM 608 CD1 TRP A 42 -2.345 4.431 -6.380 1.00 0.13 C ATOM 609 CD2 TRP A 42 -1.289 5.379 -4.666 1.00 0.16 C ATOM 610 NE1 TRP A 42 -2.364 5.788 -6.580 1.00 0.16 N ATOM 611 CE2 TRP A 42 -1.723 6.395 -5.535 1.00 0.19 C ATOM 612 CE3 TRP A 42 -0.595 5.735 -3.519 1.00 0.19 C ATOM 613 CZ2 TRP A 42 -1.485 7.741 -5.282 1.00 0.24 C ATOM 614 CZ3 TRP A 42 -0.358 7.066 -3.264 1.00 0.24 C ATOM 615 CH2 TRP A 42 -0.804 8.059 -4.140 1.00 0.26 C ATOM 0 H TRP A 42 -3.831 1.457 -4.600 1.00 0.10 H new ATOM 0 HA TRP A 42 -1.669 1.846 -6.581 1.00 0.11 H new ATOM 0 HB2 TRP A 42 -1.951 2.687 -3.685 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -0.397 2.621 -4.494 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -2.781 3.704 -7.049 1.00 0.13 H new ATOM 0 HE1 TRP A 42 -2.786 6.265 -7.376 1.00 0.16 H new ATOM 0 HE3 TRP A 42 -0.245 4.977 -2.834 1.00 0.19 H new ATOM 0 HZ2 TRP A 42 -1.826 8.507 -5.963 1.00 0.24 H new ATOM 0 HZ3 TRP A 42 0.182 7.348 -2.372 1.00 0.24 H new ATOM 0 HH2 TRP A 42 -0.607 9.096 -3.911 1.00 0.26 H new ATOM 625 N LYS A 43 -0.536 -0.255 -5.975 1.00 0.14 N ATOM 626 CA LYS A 43 0.140 -1.505 -5.673 1.00 0.17 C ATOM 627 C LYS A 43 1.293 -1.222 -4.727 1.00 0.13 C ATOM 628 O LYS A 43 2.126 -0.371 -5.013 1.00 0.16 O ATOM 629 CB LYS A 43 0.666 -2.142 -6.963 1.00 0.27 C ATOM 630 CG LYS A 43 1.122 -3.588 -6.807 1.00 0.29 C ATOM 631 CD LYS A 43 1.692 -4.126 -8.113 1.00 0.47 C ATOM 632 CE LYS A 43 1.896 -5.637 -8.081 1.00 0.94 C ATOM 633 NZ LYS A 43 2.696 -6.077 -6.913 1.00 1.75 N ATOM 0 H LYS A 43 -0.292 0.146 -6.880 1.00 0.14 H new ATOM 0 HA LYS A 43 -0.560 -2.197 -5.205 1.00 0.17 H new ATOM 0 HB2 LYS A 43 -0.116 -2.100 -7.721 1.00 0.27 H new ATOM 0 HB3 LYS A 43 1.501 -1.548 -7.334 1.00 0.27 H new ATOM 0 HG2 LYS A 43 1.877 -3.652 -6.023 1.00 0.29 H new ATOM 0 HG3 LYS A 43 0.281 -4.206 -6.491 1.00 0.29 H new ATOM 0 HD2 LYS A 43 1.020 -3.870 -8.932 1.00 0.47 H new ATOM 0 HD3 LYS A 43 2.645 -3.638 -8.319 1.00 0.47 H new ATOM 0 HE2 LYS A 43 0.925 -6.131 -8.059 1.00 0.94 H new ATOM 0 HE3 LYS A 43 2.394 -5.953 -8.998 1.00 0.94 H new ATOM 0 HZ1 LYS A 43 2.849 -7.104 -6.964 1.00 1.75 H new ATOM 0 HZ2 LYS A 43 3.615 -5.589 -6.918 1.00 1.75 H new ATOM 0 HZ3 LYS A 43 2.186 -5.847 -6.036 1.00 1.75 H new ATOM 643 N VAL A 44 1.326 -1.909 -3.600 1.00 0.13 N ATOM 644 CA VAL A 44 2.358 -1.694 -2.595 1.00 0.12 C ATOM 645 C VAL A 44 2.864 -3.014 -2.037 1.00 0.12 C ATOM 646 O VAL A 44 2.284 -4.070 -2.292 1.00 0.16 O ATOM 647 CB VAL A 44 1.838 -0.852 -1.411 1.00 0.14 C ATOM 648 CG1 VAL A 44 1.516 0.568 -1.836 1.00 0.20 C ATOM 649 CG2 VAL A 44 0.616 -1.511 -0.788 1.00 0.17 C ATOM 0 H VAL A 44 0.645 -2.627 -3.354 1.00 0.13 H new ATOM 0 HA VAL A 44 3.165 -1.161 -3.098 1.00 0.12 H new ATOM 0 HB VAL A 44 2.631 -0.802 -0.665 1.00 0.14 H new ATOM 0 HG11 VAL A 44 1.153 1.131 -0.977 1.00 0.20 H new ATOM 0 HG12 VAL A 44 2.415 1.043 -2.228 1.00 0.20 H new ATOM 0 HG13 VAL A 44 0.748 0.551 -2.610 1.00 0.20 H new ATOM 0 HG21 VAL A 44 0.261 -0.905 0.046 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -0.172 -1.596 -1.536 1.00 0.17 H new ATOM 0 HG23 VAL A 44 0.883 -2.504 -0.427 1.00 0.17 H new ATOM 659 N GLU A 45 3.952 -2.946 -1.287 1.00 0.16 N ATOM 660 CA GLU A 45 4.432 -4.091 -0.534 1.00 0.24 C ATOM 661 C GLU A 45 4.349 -3.794 0.956 1.00 0.25 C ATOM 662 O GLU A 45 4.889 -2.789 1.425 1.00 0.27 O ATOM 663 CB GLU A 45 5.877 -4.449 -0.903 1.00 0.39 C ATOM 664 CG GLU A 45 6.375 -5.700 -0.187 1.00 0.58 C ATOM 665 CD GLU A 45 7.821 -6.031 -0.485 1.00 0.81 C ATOM 666 OE1 GLU A 45 8.716 -5.471 0.181 1.00 1.06 O ATOM 667 OE2 GLU A 45 8.077 -6.829 -1.409 1.00 0.94 O ATOM 0 H GLU A 45 4.521 -2.106 -1.184 1.00 0.16 H new ATOM 0 HA GLU A 45 3.800 -4.943 -0.784 1.00 0.24 H new ATOM 0 HB2 GLU A 45 5.946 -4.600 -1.980 1.00 0.39 H new ATOM 0 HB3 GLU A 45 6.529 -3.611 -0.657 1.00 0.39 H new ATOM 0 HG2 GLU A 45 6.256 -5.565 0.888 1.00 0.58 H new ATOM 0 HG3 GLU A 45 5.750 -6.546 -0.474 1.00 0.58 H new ATOM 672 N VAL A 46 3.656 -4.653 1.686 1.00 0.29 N ATOM 673 CA VAL A 46 3.587 -4.540 3.133 1.00 0.36 C ATOM 674 C VAL A 46 4.325 -5.693 3.754 1.00 0.47 C ATOM 675 O VAL A 46 3.872 -6.838 3.651 1.00 0.62 O ATOM 676 CB VAL A 46 2.156 -4.583 3.696 1.00 0.39 C ATOM 677 CG1 VAL A 46 1.948 -3.481 4.716 1.00 0.42 C ATOM 678 CG2 VAL A 46 1.123 -4.520 2.597 1.00 0.40 C ATOM 0 H VAL A 46 3.132 -5.438 1.299 1.00 0.29 H new ATOM 0 HA VAL A 46 4.022 -3.570 3.374 1.00 0.36 H new ATOM 0 HB VAL A 46 2.025 -5.540 4.202 1.00 0.39 H new ATOM 0 HG11 VAL A 46 0.930 -3.530 5.101 1.00 0.42 H new ATOM 0 HG12 VAL A 46 2.653 -3.608 5.537 1.00 0.42 H new ATOM 0 HG13 VAL A 46 2.111 -2.512 4.244 1.00 0.42 H new ATOM 0 HG21 VAL A 46 0.125 -4.553 3.034 1.00 0.40 H new ATOM 0 HG22 VAL A 46 1.244 -3.593 2.037 1.00 0.40 H new ATOM 0 HG23 VAL A 46 1.253 -5.369 1.926 1.00 0.40 H new ATOM 688 N ASN A 47 5.462 -5.393 4.368 1.00 0.64 N ATOM 689 CA ASN A 47 6.227 -6.374 5.133 1.00 0.80 C ATOM 690 C ASN A 47 6.910 -7.397 4.216 1.00 0.79 C ATOM 691 O ASN A 47 8.124 -7.595 4.281 1.00 1.08 O ATOM 692 CB ASN A 47 5.301 -7.068 6.145 1.00 0.94 C ATOM 693 CG ASN A 47 4.635 -6.084 7.096 1.00 1.34 C ATOM 694 OD1 ASN A 47 5.263 -5.131 7.562 1.00 2.23 O ATOM 695 ND2 ASN A 47 3.348 -6.283 7.365 1.00 1.20 N ATOM 0 H ASN A 47 5.881 -4.463 4.351 1.00 0.64 H new ATOM 0 HA ASN A 47 7.019 -5.855 5.672 1.00 0.80 H new ATOM 0 HB2 ASN A 47 4.533 -7.625 5.608 1.00 0.94 H new ATOM 0 HB3 ASN A 47 5.876 -7.793 6.721 1.00 0.94 H new ATOM 0 HD21 ASN A 47 2.848 -5.636 7.975 1.00 1.20 H new ATOM 0 HD22 ASN A 47 2.860 -7.083 6.961 1.00 1.20 H new ATOM 701 N ASP A 48 6.125 -8.018 3.349 1.00 0.75 N ATOM 702 CA ASP A 48 6.593 -9.044 2.435 1.00 0.75 C ATOM 703 C ASP A 48 5.559 -9.304 1.345 1.00 0.61 C ATOM 704 O ASP A 48 5.864 -9.924 0.328 1.00 0.73 O ATOM 705 CB ASP A 48 6.865 -10.357 3.168 1.00 0.89 C ATOM 706 CG ASP A 48 5.747 -10.770 4.102 1.00 1.66 C ATOM 707 OD1 ASP A 48 4.699 -11.240 3.616 1.00 2.11 O ATOM 708 OD2 ASP A 48 5.910 -10.611 5.324 1.00 2.20 O ATOM 0 H ASP A 48 5.129 -7.819 3.261 1.00 0.75 H new ATOM 0 HA ASP A 48 7.520 -8.680 1.991 1.00 0.75 H new ATOM 0 HB2 ASP A 48 7.025 -11.147 2.434 1.00 0.89 H new ATOM 0 HB3 ASP A 48 7.788 -10.260 3.739 1.00 0.89 H new ATOM 712 N ARG A 49 4.333 -8.843 1.562 1.00 0.47 N ATOM 713 CA ARG A 49 3.247 -9.121 0.632 1.00 0.43 C ATOM 714 C ARG A 49 3.063 -7.957 -0.328 1.00 0.32 C ATOM 715 O ARG A 49 2.941 -6.810 0.097 1.00 0.35 O ATOM 716 CB ARG A 49 1.938 -9.382 1.384 1.00 0.55 C ATOM 717 CG ARG A 49 1.964 -10.587 2.320 1.00 0.70 C ATOM 718 CD ARG A 49 2.240 -11.891 1.580 1.00 0.82 C ATOM 719 NE ARG A 49 3.657 -12.062 1.244 1.00 1.03 N ATOM 720 CZ ARG A 49 4.102 -12.888 0.299 1.00 1.69 C ATOM 721 NH1 ARG A 49 3.251 -13.669 -0.359 1.00 2.15 N ATOM 722 NH2 ARG A 49 5.397 -12.948 0.026 1.00 2.06 N ATOM 0 H ARG A 49 4.068 -8.278 2.369 1.00 0.47 H new ATOM 0 HA ARG A 49 3.508 -10.015 0.066 1.00 0.43 H new ATOM 0 HB2 ARG A 49 1.686 -8.495 1.965 1.00 0.55 H new ATOM 0 HB3 ARG A 49 1.139 -9.523 0.656 1.00 0.55 H new ATOM 0 HG2 ARG A 49 2.729 -10.436 3.082 1.00 0.70 H new ATOM 0 HG3 ARG A 49 1.008 -10.662 2.838 1.00 0.70 H new ATOM 0 HD2 ARG A 49 1.913 -12.729 2.195 1.00 0.82 H new ATOM 0 HD3 ARG A 49 1.648 -11.917 0.665 1.00 0.82 H new ATOM 0 HE ARG A 49 4.343 -11.516 1.765 1.00 1.03 H new ATOM 0 HH11 ARG A 49 2.255 -13.636 -0.140 1.00 2.15 H new ATOM 0 HH12 ARG A 49 3.594 -14.301 -1.083 1.00 2.15 H new ATOM 0 HH21 ARG A 49 6.054 -12.361 0.540 1.00 2.06 H new ATOM 0 HH22 ARG A 49 5.737 -13.581 -0.698 1.00 2.06 H new ATOM 733 N GLN A 50 3.040 -8.248 -1.617 1.00 0.29 N ATOM 734 CA GLN A 50 2.874 -7.208 -2.617 1.00 0.25 C ATOM 735 C GLN A 50 1.470 -7.292 -3.199 1.00 0.23 C ATOM 736 O GLN A 50 1.093 -8.302 -3.790 1.00 0.38 O ATOM 737 CB GLN A 50 3.909 -7.327 -3.744 1.00 0.36 C ATOM 738 CG GLN A 50 5.358 -7.391 -3.275 1.00 0.44 C ATOM 739 CD GLN A 50 6.343 -7.081 -4.385 1.00 0.65 C ATOM 740 OE1 GLN A 50 6.858 -5.969 -4.485 1.00 1.43 O ATOM 741 NE2 GLN A 50 6.556 -8.032 -5.271 1.00 1.40 N ATOM 0 H GLN A 50 3.134 -9.191 -1.994 1.00 0.29 H new ATOM 0 HA GLN A 50 3.026 -6.244 -2.131 1.00 0.25 H new ATOM 0 HB2 GLN A 50 3.690 -8.222 -4.327 1.00 0.36 H new ATOM 0 HB3 GLN A 50 3.796 -6.475 -4.414 1.00 0.36 H new ATOM 0 HG2 GLN A 50 5.503 -6.685 -2.457 1.00 0.44 H new ATOM 0 HG3 GLN A 50 5.564 -8.385 -2.878 1.00 0.44 H new ATOM 0 HE21 GLN A 50 6.113 -8.944 -5.157 1.00 1.40 H new ATOM 0 HE22 GLN A 50 7.164 -7.857 -6.071 1.00 1.40 H new ATOM 748 N GLY A 51 0.699 -6.239 -3.015 1.00 0.15 N ATOM 749 CA GLY A 51 -0.669 -6.234 -3.481 1.00 0.17 C ATOM 750 C GLY A 51 -1.214 -4.835 -3.601 1.00 0.18 C ATOM 751 O GLY A 51 -0.540 -3.873 -3.249 1.00 0.30 O ATOM 0 H GLY A 51 0.996 -5.382 -2.549 1.00 0.15 H new ATOM 0 HA2 GLY A 51 -0.725 -6.730 -4.450 1.00 0.17 H new ATOM 0 HA3 GLY A 51 -1.290 -6.808 -2.793 1.00 0.17 H new ATOM 755 N PHE A 52 -2.428 -4.721 -4.094 1.00 0.12 N ATOM 756 CA PHE A 52 -3.060 -3.430 -4.289 1.00 0.12 C ATOM 757 C PHE A 52 -3.804 -2.975 -3.043 1.00 0.12 C ATOM 758 O PHE A 52 -4.398 -3.781 -2.322 1.00 0.11 O ATOM 759 CB PHE A 52 -4.024 -3.491 -5.473 1.00 0.12 C ATOM 760 CG PHE A 52 -3.347 -3.551 -6.810 1.00 0.12 C ATOM 761 CD1 PHE A 52 -2.951 -4.768 -7.345 1.00 0.16 C ATOM 762 CD2 PHE A 52 -3.099 -2.393 -7.529 1.00 0.13 C ATOM 763 CE1 PHE A 52 -2.322 -4.826 -8.575 1.00 0.17 C ATOM 764 CE2 PHE A 52 -2.471 -2.447 -8.757 1.00 0.14 C ATOM 765 CZ PHE A 52 -2.099 -3.659 -9.291 1.00 0.15 C ATOM 0 H PHE A 52 -3.005 -5.516 -4.371 1.00 0.12 H new ATOM 0 HA PHE A 52 -2.273 -2.705 -4.495 1.00 0.12 H new ATOM 0 HB2 PHE A 52 -4.664 -4.366 -5.362 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -4.673 -2.616 -5.445 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -3.136 -5.679 -6.795 1.00 0.16 H new ATOM 0 HD2 PHE A 52 -3.400 -1.438 -7.124 1.00 0.13 H new ATOM 0 HE1 PHE A 52 -2.005 -5.777 -8.977 1.00 0.17 H new ATOM 0 HE2 PHE A 52 -2.271 -1.535 -9.300 1.00 0.14 H new ATOM 0 HZ PHE A 52 -1.635 -3.702 -10.265 1.00 0.15 H new ATOM 774 N VAL A 53 -3.737 -1.681 -2.778 1.00 0.13 N ATOM 775 CA VAL A 53 -4.527 -1.061 -1.728 1.00 0.15 C ATOM 776 C VAL A 53 -5.179 0.210 -2.260 1.00 0.14 C ATOM 777 O VAL A 53 -4.737 0.762 -3.270 1.00 0.13 O ATOM 778 CB VAL A 53 -3.681 -0.710 -0.483 1.00 0.16 C ATOM 779 CG1 VAL A 53 -3.049 -1.952 0.116 1.00 0.17 C ATOM 780 CG2 VAL A 53 -2.622 0.322 -0.826 1.00 0.16 C ATOM 0 H VAL A 53 -3.134 -1.032 -3.284 1.00 0.13 H new ATOM 0 HA VAL A 53 -5.284 -1.784 -1.424 1.00 0.15 H new ATOM 0 HB VAL A 53 -4.347 -0.280 0.265 1.00 0.16 H new ATOM 0 HG11 VAL A 53 -2.460 -1.675 0.990 1.00 0.17 H new ATOM 0 HG12 VAL A 53 -3.831 -2.651 0.412 1.00 0.17 H new ATOM 0 HG13 VAL A 53 -2.402 -2.423 -0.623 1.00 0.17 H new ATOM 0 HG21 VAL A 53 -2.038 0.554 0.065 1.00 0.16 H new ATOM 0 HG22 VAL A 53 -1.963 -0.075 -1.598 1.00 0.16 H new ATOM 0 HG23 VAL A 53 -3.103 1.229 -1.191 1.00 0.16 H new ATOM 790 N PRO A 54 -6.248 0.675 -1.610 1.00 0.15 N ATOM 791 CA PRO A 54 -6.909 1.932 -1.970 1.00 0.13 C ATOM 792 C PRO A 54 -5.965 3.120 -1.849 1.00 0.12 C ATOM 793 O PRO A 54 -5.333 3.319 -0.810 1.00 0.12 O ATOM 794 CB PRO A 54 -8.032 2.058 -0.936 1.00 0.14 C ATOM 795 CG PRO A 54 -8.251 0.677 -0.435 1.00 0.18 C ATOM 796 CD PRO A 54 -6.910 0.011 -0.483 1.00 0.19 C ATOM 0 HA PRO A 54 -7.258 1.927 -3.003 1.00 0.13 H new ATOM 0 HB2 PRO A 54 -7.749 2.731 -0.127 1.00 0.14 H new ATOM 0 HB3 PRO A 54 -8.939 2.463 -1.386 1.00 0.14 H new ATOM 0 HG2 PRO A 54 -8.647 0.687 0.580 1.00 0.18 H new ATOM 0 HG3 PRO A 54 -8.974 0.146 -1.054 1.00 0.18 H new ATOM 0 HD2 PRO A 54 -6.358 0.149 0.447 1.00 0.19 H new ATOM 0 HD3 PRO A 54 -6.999 -1.063 -0.644 1.00 0.19 H new ATOM 801 N ALA A 55 -5.876 3.909 -2.910 1.00 0.13 N ATOM 802 CA ALA A 55 -5.064 5.113 -2.893 1.00 0.13 C ATOM 803 C ALA A 55 -5.590 6.101 -1.857 1.00 0.14 C ATOM 804 O ALA A 55 -4.834 6.888 -1.291 1.00 0.18 O ATOM 805 CB ALA A 55 -5.048 5.753 -4.269 1.00 0.15 C ATOM 0 H ALA A 55 -6.357 3.735 -3.793 1.00 0.13 H new ATOM 0 HA ALA A 55 -4.045 4.839 -2.620 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -4.436 6.655 -4.244 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -4.631 5.052 -4.992 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.065 6.013 -4.561 1.00 0.15 H new ATOM 811 N ALA A 56 -6.893 6.030 -1.597 1.00 0.12 N ATOM 812 CA ALA A 56 -7.547 6.910 -0.634 1.00 0.13 C ATOM 813 C ALA A 56 -7.224 6.512 0.806 1.00 0.13 C ATOM 814 O ALA A 56 -7.679 7.150 1.753 1.00 0.20 O ATOM 815 CB ALA A 56 -9.054 6.893 -0.856 1.00 0.16 C ATOM 0 H ALA A 56 -7.522 5.364 -2.046 1.00 0.12 H new ATOM 0 HA ALA A 56 -7.166 7.919 -0.791 1.00 0.13 H new ATOM 0 HB1 ALA A 56 -9.536 7.552 -0.134 1.00 0.16 H new ATOM 0 HB2 ALA A 56 -9.277 7.237 -1.866 1.00 0.16 H new ATOM 0 HB3 ALA A 56 -9.429 5.878 -0.727 1.00 0.16 H new ATOM 821 N TYR A 57 -6.439 5.454 0.964 1.00 0.10 N ATOM 822 CA TYR A 57 -6.083 4.959 2.291 1.00 0.10 C ATOM 823 C TYR A 57 -4.615 5.216 2.602 1.00 0.12 C ATOM 824 O TYR A 57 -4.111 4.792 3.644 1.00 0.15 O ATOM 825 CB TYR A 57 -6.359 3.456 2.406 1.00 0.10 C ATOM 826 CG TYR A 57 -7.798 3.099 2.710 1.00 0.10 C ATOM 827 CD1 TYR A 57 -8.831 3.559 1.901 1.00 0.12 C ATOM 828 CD2 TYR A 57 -8.126 2.313 3.805 1.00 0.12 C ATOM 829 CE1 TYR A 57 -10.147 3.243 2.175 1.00 0.16 C ATOM 830 CE2 TYR A 57 -9.438 1.995 4.086 1.00 0.15 C ATOM 831 CZ TYR A 57 -10.437 2.426 3.269 1.00 0.17 C ATOM 832 OH TYR A 57 -11.756 2.144 3.553 1.00 0.22 O ATOM 0 H TYR A 57 -6.036 4.922 0.193 1.00 0.10 H new ATOM 0 HA TYR A 57 -6.700 5.499 3.009 1.00 0.10 H new ATOM 0 HB2 TYR A 57 -6.069 2.975 1.472 1.00 0.10 H new ATOM 0 HB3 TYR A 57 -5.723 3.042 3.189 1.00 0.10 H new ATOM 0 HD1 TYR A 57 -8.600 4.174 1.044 1.00 0.12 H new ATOM 0 HD2 TYR A 57 -7.341 1.944 4.448 1.00 0.12 H new ATOM 0 HE1 TYR A 57 -10.942 3.623 1.551 1.00 0.16 H new ATOM 0 HE2 TYR A 57 -9.673 1.402 4.957 1.00 0.15 H new ATOM 0 HH TYR A 57 -11.804 1.563 4.341 1.00 0.22 H new ATOM 841 N VAL A 58 -3.937 5.926 1.715 1.00 0.15 N ATOM 842 CA VAL A 58 -2.494 6.050 1.800 1.00 0.17 C ATOM 843 C VAL A 58 -2.026 7.484 1.521 1.00 0.23 C ATOM 844 O VAL A 58 -2.649 8.214 0.749 1.00 0.30 O ATOM 845 CB VAL A 58 -1.838 5.040 0.826 1.00 0.19 C ATOM 846 CG1 VAL A 58 -0.905 5.720 -0.157 1.00 0.26 C ATOM 847 CG2 VAL A 58 -1.112 3.952 1.595 1.00 0.19 C ATOM 0 H VAL A 58 -4.362 6.423 0.932 1.00 0.15 H new ATOM 0 HA VAL A 58 -2.182 5.819 2.819 1.00 0.17 H new ATOM 0 HB VAL A 58 -2.638 4.582 0.244 1.00 0.19 H new ATOM 0 HG11 VAL A 58 -0.468 4.973 -0.820 1.00 0.26 H new ATOM 0 HG12 VAL A 58 -1.464 6.446 -0.747 1.00 0.26 H new ATOM 0 HG13 VAL A 58 -0.111 6.230 0.388 1.00 0.26 H new ATOM 0 HG21 VAL A 58 -0.658 3.252 0.894 1.00 0.19 H new ATOM 0 HG22 VAL A 58 -0.335 4.401 2.214 1.00 0.19 H new ATOM 0 HG23 VAL A 58 -1.821 3.421 2.230 1.00 0.19 H new ATOM 857 N LYS A 59 -0.940 7.890 2.181 1.00 0.23 N ATOM 858 CA LYS A 59 -0.368 9.220 1.980 1.00 0.29 C ATOM 859 C LYS A 59 1.093 9.116 1.545 1.00 0.22 C ATOM 860 O LYS A 59 1.855 8.323 2.099 1.00 0.19 O ATOM 861 CB LYS A 59 -0.451 10.048 3.269 1.00 0.40 C ATOM 862 CG LYS A 59 0.015 11.491 3.102 1.00 0.59 C ATOM 863 CD LYS A 59 0.413 12.122 4.424 1.00 0.75 C ATOM 864 CE LYS A 59 1.627 11.429 5.023 1.00 0.83 C ATOM 865 NZ LYS A 59 2.166 12.157 6.201 1.00 1.14 N ATOM 0 H LYS A 59 -0.440 7.316 2.859 1.00 0.23 H new ATOM 0 HA LYS A 59 -0.944 9.715 1.198 1.00 0.29 H new ATOM 0 HB2 LYS A 59 -1.481 10.047 3.625 1.00 0.40 H new ATOM 0 HB3 LYS A 59 0.153 9.567 4.039 1.00 0.40 H new ATOM 0 HG2 LYS A 59 0.863 11.520 2.418 1.00 0.59 H new ATOM 0 HG3 LYS A 59 -0.783 12.078 2.647 1.00 0.59 H new ATOM 0 HD2 LYS A 59 0.632 13.179 4.274 1.00 0.75 H new ATOM 0 HD3 LYS A 59 -0.422 12.066 5.122 1.00 0.75 H new ATOM 0 HE2 LYS A 59 1.356 10.415 5.318 1.00 0.83 H new ATOM 0 HE3 LYS A 59 2.405 11.343 4.264 1.00 0.83 H new ATOM 0 HZ1 LYS A 59 2.992 11.648 6.576 1.00 1.14 H new ATOM 0 HZ2 LYS A 59 2.450 13.116 5.916 1.00 1.14 H new ATOM 0 HZ3 LYS A 59 1.434 12.217 6.937 1.00 1.14 H new ATOM 875 N LYS A 60 1.468 9.916 0.553 1.00 0.29 N ATOM 876 CA LYS A 60 2.848 9.975 0.076 1.00 0.28 C ATOM 877 C LYS A 60 3.800 10.466 1.159 1.00 0.28 C ATOM 878 O LYS A 60 3.712 11.611 1.606 1.00 0.32 O ATOM 879 CB LYS A 60 2.955 10.914 -1.128 1.00 0.35 C ATOM 880 CG LYS A 60 2.184 10.438 -2.340 1.00 0.65 C ATOM 881 CD LYS A 60 2.849 9.236 -2.988 1.00 0.52 C ATOM 882 CE LYS A 60 3.513 9.599 -4.318 1.00 1.02 C ATOM 883 NZ LYS A 60 4.583 10.622 -4.155 1.00 1.62 N ATOM 0 H LYS A 60 0.830 10.539 0.058 1.00 0.29 H new ATOM 0 HA LYS A 60 3.130 8.961 -0.208 1.00 0.28 H new ATOM 0 HB2 LYS A 60 2.592 11.901 -0.842 1.00 0.35 H new ATOM 0 HB3 LYS A 60 4.005 11.027 -1.398 1.00 0.35 H new ATOM 0 HG2 LYS A 60 1.167 10.178 -2.046 1.00 0.65 H new ATOM 0 HG3 LYS A 60 2.109 11.248 -3.065 1.00 0.65 H new ATOM 0 HD2 LYS A 60 3.596 8.825 -2.309 1.00 0.52 H new ATOM 0 HD3 LYS A 60 2.106 8.456 -3.154 1.00 0.52 H new ATOM 0 HE2 LYS A 60 3.937 8.701 -4.767 1.00 1.02 H new ATOM 0 HE3 LYS A 60 2.757 9.974 -5.008 1.00 1.02 H new ATOM 0 HZ1 LYS A 60 5.137 10.688 -5.033 1.00 1.62 H new ATOM 0 HZ2 LYS A 60 4.152 11.545 -3.947 1.00 1.62 H new ATOM 0 HZ3 LYS A 60 5.209 10.348 -3.371 1.00 1.62 H new ATOM 893 N LEU A 61 4.698 9.597 1.583 1.00 0.32 N ATOM 894 CA LEU A 61 5.804 10.004 2.436 1.00 0.41 C ATOM 895 C LEU A 61 6.979 10.422 1.563 1.00 0.65 C ATOM 896 O LEU A 61 7.919 11.065 2.023 1.00 0.95 O ATOM 897 CB LEU A 61 6.235 8.863 3.357 1.00 0.39 C ATOM 898 CG LEU A 61 5.132 8.249 4.219 1.00 0.37 C ATOM 899 CD1 LEU A 61 5.652 7.018 4.934 1.00 0.50 C ATOM 900 CD2 LEU A 61 4.606 9.253 5.230 1.00 0.46 C ATOM 0 H LEU A 61 4.685 8.604 1.352 1.00 0.32 H new ATOM 0 HA LEU A 61 5.478 10.840 3.055 1.00 0.41 H new ATOM 0 HB2 LEU A 61 6.673 8.074 2.746 1.00 0.39 H new ATOM 0 HB3 LEU A 61 7.022 9.231 4.015 1.00 0.39 H new ATOM 0 HG LEU A 61 4.310 7.962 3.563 1.00 0.37 H new ATOM 0 HD11 LEU A 61 4.858 6.589 5.545 1.00 0.50 H new ATOM 0 HD12 LEU A 61 5.982 6.283 4.200 1.00 0.50 H new ATOM 0 HD13 LEU A 61 6.491 7.295 5.572 1.00 0.50 H new ATOM 0 HD21 LEU A 61 3.823 8.789 5.829 1.00 0.46 H new ATOM 0 HD22 LEU A 61 5.419 9.574 5.881 1.00 0.46 H new ATOM 0 HD23 LEU A 61 4.198 10.117 4.706 1.00 0.46 H new ATOM 911 N ASP A 62 6.908 10.036 0.297 1.00 0.65 N ATOM 912 CA ASP A 62 7.932 10.366 -0.678 1.00 0.91 C ATOM 913 C ASP A 62 7.268 10.857 -1.954 1.00 1.30 C ATOM 914 O ASP A 62 7.288 12.075 -2.205 1.00 1.77 O ATOM 915 CB ASP A 62 8.802 9.143 -0.975 1.00 1.59 C ATOM 916 CG ASP A 62 9.986 9.467 -1.865 1.00 2.26 C ATOM 917 OD1 ASP A 62 9.793 9.567 -3.094 1.00 2.71 O ATOM 918 OD2 ASP A 62 11.105 9.635 -1.343 1.00 2.89 O ATOM 919 OXT ASP A 62 6.679 10.024 -2.674 1.00 2.09 O ATOM 0 H ASP A 62 6.137 9.485 -0.081 1.00 0.65 H new ATOM 0 HA ASP A 62 8.572 11.151 -0.274 1.00 0.91 H new ATOM 0 HB2 ASP A 62 9.163 8.723 -0.036 1.00 1.59 H new ATOM 0 HB3 ASP A 62 8.192 8.377 -1.454 1.00 1.59 H new