USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=14 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 Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -127:sc= -1.74! USER MOD Single : A 16 GLN :FLIP amide:sc= -0.145 F(o=-1.8!,f=-0.14) USER MOD Single : A 18 LYS NZ :NH3+ 135:sc= -2.58! (180deg=-4.61!) USER MOD Single : A 19 SER OG : rot 180:sc= -0.157 USER MOD Single : A 24 THR OG1 : rot 73:sc= 0.89 USER MOD Single : A 25 MET CE :methyl -161:sc= -0.138 (180deg=-0.592) USER MOD Single : A 26 LYS NZ :NH3+ -153:sc= 0.0282 (180deg=0) 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= -1.32 K(o=-1.3,f=-13!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -39:sc= 0.0181 USER MOD Single : A 38 ASN : amide:sc= -0.197 K(o=-0.2,f=-12!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -175:sc= -0.172 (180deg=-0.27) USER MOD Single : A 47 ASN : amide:sc= -2.29 X(o=-2.3,f=-2.5) USER MOD Single : A 50 GLN : amide:sc= 0.842 K(o=0.84,f=-0.58) 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+ 163:sc= 0.824 (180deg=0.651) USER MOD ----------------------------------------------------------------- ATOM 81 N GLU A 7 9.551 4.567 -2.592 1.00 0.56 N ATOM 82 CA GLU A 7 8.700 5.733 -2.505 1.00 0.49 C ATOM 83 C GLU A 7 7.606 5.391 -1.512 1.00 0.37 C ATOM 84 O GLU A 7 6.666 4.664 -1.835 1.00 0.49 O ATOM 85 CB GLU A 7 8.113 6.079 -3.875 1.00 0.62 C ATOM 86 CG GLU A 7 7.403 7.420 -3.922 1.00 1.05 C ATOM 87 CD GLU A 7 6.711 7.657 -5.250 1.00 1.82 C ATOM 88 OE1 GLU A 7 7.352 8.198 -6.166 1.00 2.52 O ATOM 89 OE2 GLU A 7 5.522 7.298 -5.385 1.00 2.28 O ATOM 0 HA GLU A 7 9.261 6.608 -2.178 1.00 0.49 H new ATOM 0 HB2 GLU A 7 8.915 6.078 -4.613 1.00 0.62 H new ATOM 0 HB3 GLU A 7 7.411 5.297 -4.166 1.00 0.62 H new ATOM 0 HG2 GLU A 7 6.668 7.468 -3.118 1.00 1.05 H new ATOM 0 HG3 GLU A 7 8.124 8.217 -3.743 1.00 1.05 H new ATOM 94 N LEU A 8 7.765 5.849 -0.289 1.00 0.29 N ATOM 95 CA LEU A 8 6.967 5.330 0.805 1.00 0.21 C ATOM 96 C LEU A 8 5.662 6.069 0.982 1.00 0.19 C ATOM 97 O LEU A 8 5.518 7.240 0.618 1.00 0.25 O ATOM 98 CB LEU A 8 7.764 5.350 2.105 1.00 0.23 C ATOM 99 CG LEU A 8 9.034 4.508 2.074 1.00 0.28 C ATOM 100 CD1 LEU A 8 9.805 4.638 3.379 1.00 0.37 C ATOM 101 CD2 LEU A 8 8.708 3.047 1.783 1.00 0.28 C ATOM 0 H LEU A 8 8.433 6.574 -0.027 1.00 0.29 H new ATOM 0 HA LEU A 8 6.717 4.301 0.547 1.00 0.21 H new ATOM 0 HB2 LEU A 8 8.031 6.381 2.338 1.00 0.23 H new ATOM 0 HB3 LEU A 8 7.126 4.995 2.914 1.00 0.23 H new ATOM 0 HG LEU A 8 9.667 4.883 1.269 1.00 0.28 H new ATOM 0 HD11 LEU A 8 10.707 4.028 3.331 1.00 0.37 H new ATOM 0 HD12 LEU A 8 10.081 5.681 3.536 1.00 0.37 H new ATOM 0 HD13 LEU A 8 9.181 4.299 4.206 1.00 0.37 H new ATOM 0 HD21 LEU A 8 9.629 2.465 1.766 1.00 0.28 H new ATOM 0 HD22 LEU A 8 8.049 2.660 2.560 1.00 0.28 H new ATOM 0 HD23 LEU A 8 8.212 2.971 0.815 1.00 0.28 H new ATOM 112 N VAL A 9 4.723 5.351 1.557 1.00 0.14 N ATOM 113 CA VAL A 9 3.401 5.874 1.852 1.00 0.13 C ATOM 114 C VAL A 9 2.971 5.480 3.251 1.00 0.12 C ATOM 115 O VAL A 9 3.482 4.514 3.825 1.00 0.14 O ATOM 116 CB VAL A 9 2.330 5.378 0.859 1.00 0.14 C ATOM 117 CG1 VAL A 9 2.377 6.165 -0.432 1.00 0.16 C ATOM 118 CG2 VAL A 9 2.496 3.897 0.581 1.00 0.18 C ATOM 0 H VAL A 9 4.853 4.379 1.837 1.00 0.14 H new ATOM 0 HA VAL A 9 3.479 6.958 1.764 1.00 0.13 H new ATOM 0 HB VAL A 9 1.354 5.536 1.318 1.00 0.14 H new ATOM 0 HG11 VAL A 9 1.611 5.793 -1.113 1.00 0.16 H new ATOM 0 HG12 VAL A 9 2.196 7.219 -0.222 1.00 0.16 H new ATOM 0 HG13 VAL A 9 3.358 6.050 -0.893 1.00 0.16 H new ATOM 0 HG21 VAL A 9 1.729 3.571 -0.122 1.00 0.18 H new ATOM 0 HG22 VAL A 9 3.482 3.715 0.153 1.00 0.18 H new ATOM 0 HG23 VAL A 9 2.396 3.339 1.512 1.00 0.18 H new ATOM 128 N LEU A 10 2.031 6.230 3.790 1.00 0.13 N ATOM 129 CA LEU A 10 1.494 5.956 5.108 1.00 0.14 C ATOM 130 C LEU A 10 0.113 5.349 4.978 1.00 0.12 C ATOM 131 O LEU A 10 -0.681 5.786 4.147 1.00 0.14 O ATOM 132 CB LEU A 10 1.401 7.240 5.934 1.00 0.19 C ATOM 133 CG LEU A 10 0.809 7.070 7.335 1.00 0.25 C ATOM 134 CD1 LEU A 10 1.816 6.425 8.279 1.00 0.57 C ATOM 135 CD2 LEU A 10 0.324 8.405 7.876 1.00 0.59 C ATOM 0 H LEU A 10 1.620 7.042 3.330 1.00 0.13 H new ATOM 0 HA LEU A 10 2.163 5.259 5.613 1.00 0.14 H new ATOM 0 HB2 LEU A 10 2.400 7.666 6.028 1.00 0.19 H new ATOM 0 HB3 LEU A 10 0.796 7.963 5.386 1.00 0.19 H new ATOM 0 HG LEU A 10 -0.050 6.403 7.264 1.00 0.25 H new ATOM 0 HD11 LEU A 10 1.370 6.316 9.268 1.00 0.57 H new ATOM 0 HD12 LEU A 10 2.096 5.443 7.897 1.00 0.57 H new ATOM 0 HD13 LEU A 10 2.704 7.054 8.349 1.00 0.57 H new ATOM 0 HD21 LEU A 10 -0.094 8.264 8.873 1.00 0.59 H new ATOM 0 HD22 LEU A 10 1.160 9.102 7.928 1.00 0.59 H new ATOM 0 HD23 LEU A 10 -0.443 8.808 7.215 1.00 0.59 H new ATOM 146 N ALA A 11 -0.168 4.339 5.780 1.00 0.13 N ATOM 147 CA ALA A 11 -1.496 3.766 5.812 1.00 0.13 C ATOM 148 C ALA A 11 -2.404 4.586 6.721 1.00 0.12 C ATOM 149 O ALA A 11 -2.279 4.534 7.947 1.00 0.15 O ATOM 150 CB ALA A 11 -1.451 2.324 6.283 1.00 0.16 C ATOM 0 H ALA A 11 0.502 3.902 6.413 1.00 0.13 H new ATOM 0 HA ALA A 11 -1.899 3.784 4.799 1.00 0.13 H new ATOM 0 HB1 ALA A 11 -2.461 1.915 6.299 1.00 0.16 H new ATOM 0 HB2 ALA A 11 -0.833 1.738 5.603 1.00 0.16 H new ATOM 0 HB3 ALA A 11 -1.027 2.282 7.286 1.00 0.16 H new ATOM 156 N LEU A 12 -3.293 5.359 6.117 1.00 0.12 N ATOM 157 CA LEU A 12 -4.210 6.204 6.863 1.00 0.14 C ATOM 158 C LEU A 12 -5.268 5.373 7.574 1.00 0.15 C ATOM 159 O LEU A 12 -5.764 5.763 8.626 1.00 0.21 O ATOM 160 CB LEU A 12 -4.893 7.221 5.940 1.00 0.17 C ATOM 161 CG LEU A 12 -4.028 8.406 5.497 1.00 0.22 C ATOM 162 CD1 LEU A 12 -2.870 7.951 4.634 1.00 0.51 C ATOM 163 CD2 LEU A 12 -4.869 9.431 4.751 1.00 0.56 C ATOM 0 H LEU A 12 -3.398 5.418 5.104 1.00 0.12 H new ATOM 0 HA LEU A 12 -3.623 6.739 7.609 1.00 0.14 H new ATOM 0 HB2 LEU A 12 -5.243 6.698 5.050 1.00 0.17 H new ATOM 0 HB3 LEU A 12 -5.775 7.610 6.449 1.00 0.17 H new ATOM 0 HG LEU A 12 -3.618 8.871 6.394 1.00 0.22 H new ATOM 0 HD11 LEU A 12 -2.276 8.815 4.337 1.00 0.51 H new ATOM 0 HD12 LEU A 12 -2.246 7.259 5.199 1.00 0.51 H new ATOM 0 HD13 LEU A 12 -3.254 7.451 3.745 1.00 0.51 H new ATOM 0 HD21 LEU A 12 -4.238 10.265 4.444 1.00 0.56 H new ATOM 0 HD22 LEU A 12 -5.311 8.967 3.869 1.00 0.56 H new ATOM 0 HD23 LEU A 12 -5.661 9.796 5.404 1.00 0.56 H new ATOM 174 N TYR A 13 -5.623 4.236 6.990 1.00 0.13 N ATOM 175 CA TYR A 13 -6.664 3.387 7.555 1.00 0.14 C ATOM 176 C TYR A 13 -6.266 1.928 7.449 1.00 0.16 C ATOM 177 O TYR A 13 -5.382 1.567 6.670 1.00 0.20 O ATOM 178 CB TYR A 13 -8.004 3.599 6.837 1.00 0.15 C ATOM 179 CG TYR A 13 -8.287 5.043 6.487 1.00 0.14 C ATOM 180 CD1 TYR A 13 -8.733 5.928 7.455 1.00 0.19 C ATOM 181 CD2 TYR A 13 -8.140 5.509 5.190 1.00 0.14 C ATOM 182 CE1 TYR A 13 -9.029 7.239 7.145 1.00 0.22 C ATOM 183 CE2 TYR A 13 -8.428 6.821 4.870 1.00 0.16 C ATOM 184 CZ TYR A 13 -8.738 7.706 5.836 1.00 0.20 C ATOM 185 OH TYR A 13 -9.171 8.987 5.525 1.00 0.25 O ATOM 0 H TYR A 13 -5.207 3.881 6.129 1.00 0.13 H new ATOM 0 HA TYR A 13 -6.782 3.661 8.603 1.00 0.14 H new ATOM 0 HB2 TYR A 13 -8.014 3.005 5.923 1.00 0.15 H new ATOM 0 HB3 TYR A 13 -8.808 3.224 7.470 1.00 0.15 H new ATOM 0 HD1 TYR A 13 -8.851 5.585 8.472 1.00 0.19 H new ATOM 0 HD2 TYR A 13 -7.795 4.836 4.419 1.00 0.14 H new ATOM 0 HE1 TYR A 13 -9.472 7.895 7.880 1.00 0.22 H new ATOM 0 HE2 TYR A 13 -8.404 7.139 3.838 1.00 0.16 H new ATOM 0 HH TYR A 13 -8.917 9.203 4.604 1.00 0.25 H new ATOM 194 N ASP A 14 -6.928 1.104 8.237 1.00 0.17 N ATOM 195 CA ASP A 14 -6.719 -0.336 8.209 1.00 0.21 C ATOM 196 C ASP A 14 -7.511 -0.935 7.060 1.00 0.22 C ATOM 197 O ASP A 14 -8.739 -0.873 7.049 1.00 0.38 O ATOM 198 CB ASP A 14 -7.183 -0.952 9.526 1.00 0.30 C ATOM 199 CG ASP A 14 -6.766 -2.398 9.698 1.00 1.23 C ATOM 200 OD1 ASP A 14 -5.650 -2.653 10.200 1.00 1.92 O ATOM 201 OD2 ASP A 14 -7.536 -3.287 9.284 1.00 1.78 O ATOM 0 H ASP A 14 -7.626 1.410 8.915 1.00 0.17 H new ATOM 0 HA ASP A 14 -5.658 -0.545 8.072 1.00 0.21 H new ATOM 0 HB2 ASP A 14 -6.782 -0.366 10.353 1.00 0.30 H new ATOM 0 HB3 ASP A 14 -8.269 -0.886 9.586 1.00 0.30 H new ATOM 205 N TYR A 15 -6.820 -1.494 6.092 1.00 0.22 N ATOM 206 CA TYR A 15 -7.489 -2.066 4.936 1.00 0.20 C ATOM 207 C TYR A 15 -7.350 -3.573 4.931 1.00 0.22 C ATOM 208 O TYR A 15 -6.292 -4.108 5.255 1.00 0.29 O ATOM 209 CB TYR A 15 -6.950 -1.498 3.620 1.00 0.23 C ATOM 210 CG TYR A 15 -7.675 -2.050 2.410 1.00 0.20 C ATOM 211 CD1 TYR A 15 -9.001 -1.708 2.172 1.00 0.23 C ATOM 212 CD2 TYR A 15 -7.052 -2.925 1.519 1.00 0.23 C ATOM 213 CE1 TYR A 15 -9.683 -2.211 1.086 1.00 0.29 C ATOM 214 CE2 TYR A 15 -7.735 -3.433 0.424 1.00 0.27 C ATOM 215 CZ TYR A 15 -9.048 -3.070 0.217 1.00 0.29 C ATOM 216 OH TYR A 15 -9.729 -3.562 -0.866 1.00 0.37 O ATOM 0 H TYR A 15 -5.803 -1.567 6.078 1.00 0.22 H new ATOM 0 HA TYR A 15 -8.542 -1.797 5.014 1.00 0.20 H new ATOM 0 HB2 TYR A 15 -7.043 -0.412 3.631 1.00 0.23 H new ATOM 0 HB3 TYR A 15 -5.887 -1.726 3.538 1.00 0.23 H new ATOM 0 HD1 TYR A 15 -9.506 -1.036 2.850 1.00 0.23 H new ATOM 0 HD2 TYR A 15 -6.024 -3.211 1.684 1.00 0.23 H new ATOM 0 HE1 TYR A 15 -10.713 -1.933 0.917 1.00 0.29 H new ATOM 0 HE2 TYR A 15 -7.242 -4.107 -0.261 1.00 0.27 H new ATOM 0 HH TYR A 15 -9.668 -4.540 -0.874 1.00 0.37 H new ATOM 225 N GLN A 16 -8.419 -4.240 4.539 1.00 0.21 N ATOM 226 CA GLN A 16 -8.449 -5.687 4.507 1.00 0.27 C ATOM 227 C GLN A 16 -8.608 -6.155 3.063 1.00 0.25 C ATOM 228 O GLN A 16 -9.592 -5.817 2.405 1.00 0.27 O ATOM 229 CB GLN A 16 -9.619 -6.194 5.351 1.00 0.40 C ATOM 230 CG GLN A 16 -9.472 -7.635 5.807 1.00 0.73 C ATOM 231 CD GLN A 16 -8.562 -7.786 7.011 1.00 0.69 C ATOM 232 OE1 GLN A 16 -8.533 -6.780 7.871 1.00 1.44 O flip ATOM 233 NE2 GLN A 16 -7.901 -8.811 7.176 1.00 1.35 N flip ATOM 0 H GLN A 16 -9.286 -3.796 4.236 1.00 0.21 H new ATOM 0 HA GLN A 16 -7.519 -6.083 4.915 1.00 0.27 H new ATOM 0 HB2 GLN A 16 -9.725 -5.555 6.228 1.00 0.40 H new ATOM 0 HB3 GLN A 16 -10.539 -6.098 4.774 1.00 0.40 H new ATOM 0 HG2 GLN A 16 -10.456 -8.036 6.050 1.00 0.73 H new ATOM 0 HG3 GLN A 16 -9.079 -8.232 4.984 1.00 0.73 H new ATOM 0 HE21 GLN A 16 -7.950 -9.565 6.491 1.00 1.35 H new ATOM 0 HE22 GLN A 16 -7.305 -8.906 7.998 1.00 1.35 H new ATOM 240 N GLU A 17 -7.627 -6.903 2.580 1.00 0.24 N ATOM 241 CA GLU A 17 -7.645 -7.449 1.223 1.00 0.25 C ATOM 242 C GLU A 17 -8.946 -8.205 0.953 1.00 0.30 C ATOM 243 O GLU A 17 -9.369 -9.060 1.734 1.00 0.36 O ATOM 244 CB GLU A 17 -6.430 -8.362 1.043 1.00 0.28 C ATOM 245 CG GLU A 17 -6.401 -9.530 2.015 1.00 0.35 C ATOM 246 CD GLU A 17 -5.039 -10.179 2.110 1.00 0.73 C ATOM 247 OE1 GLU A 17 -4.130 -9.576 2.720 1.00 1.23 O ATOM 248 OE2 GLU A 17 -4.864 -11.284 1.546 1.00 0.86 O ATOM 0 H GLU A 17 -6.794 -7.151 3.114 1.00 0.24 H new ATOM 0 HA GLU A 17 -7.594 -6.633 0.503 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -6.423 -8.748 0.024 1.00 0.28 H new ATOM 0 HB3 GLU A 17 -5.521 -7.773 1.167 1.00 0.28 H new ATOM 0 HG2 GLU A 17 -6.702 -9.182 3.003 1.00 0.35 H new ATOM 0 HG3 GLU A 17 -7.133 -10.275 1.703 1.00 0.35 H new ATOM 253 N LYS A 18 -9.601 -7.846 -0.139 1.00 0.41 N ATOM 254 CA LYS A 18 -10.834 -8.499 -0.555 1.00 0.51 C ATOM 255 C LYS A 18 -10.497 -9.652 -1.487 1.00 0.55 C ATOM 256 O LYS A 18 -11.350 -10.464 -1.851 1.00 0.68 O ATOM 257 CB LYS A 18 -11.759 -7.504 -1.268 1.00 0.64 C ATOM 258 CG LYS A 18 -12.181 -6.311 -0.406 1.00 0.96 C ATOM 259 CD LYS A 18 -13.074 -5.326 -1.167 1.00 1.03 C ATOM 260 CE LYS A 18 -12.301 -4.459 -2.166 1.00 1.00 C ATOM 261 NZ LYS A 18 -11.723 -5.243 -3.288 1.00 1.48 N ATOM 0 H LYS A 18 -9.296 -7.097 -0.761 1.00 0.41 H new ATOM 0 HA LYS A 18 -11.352 -8.876 0.327 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -11.256 -7.133 -2.161 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -12.653 -8.031 -1.602 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -12.712 -6.673 0.475 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -11.292 -5.791 -0.051 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -13.846 -5.882 -1.699 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -13.583 -4.679 -0.452 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -12.967 -3.696 -2.568 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.499 -3.938 -1.643 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.903 -4.749 -4.185 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 -10.697 -5.345 -3.148 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 -12.163 -6.185 -3.317 1.00 1.48 H new ATOM 271 N SER A 19 -9.231 -9.698 -1.864 1.00 0.60 N ATOM 272 CA SER A 19 -8.695 -10.696 -2.763 1.00 0.70 C ATOM 273 C SER A 19 -7.190 -10.756 -2.540 1.00 0.63 C ATOM 274 O SER A 19 -6.614 -9.781 -2.059 1.00 0.52 O ATOM 275 CB SER A 19 -8.999 -10.323 -4.219 1.00 0.85 C ATOM 276 OG SER A 19 -10.391 -10.143 -4.427 1.00 1.32 O ATOM 0 H SER A 19 -8.534 -9.025 -1.544 1.00 0.60 H new ATOM 0 HA SER A 19 -9.150 -11.666 -2.566 1.00 0.70 H new ATOM 0 HB2 SER A 19 -8.469 -9.407 -4.480 1.00 0.85 H new ATOM 0 HB3 SER A 19 -8.629 -11.105 -4.882 1.00 0.85 H new ATOM 0 HG SER A 19 -10.554 -9.904 -5.364 1.00 1.32 H new ATOM 281 N PRO A 20 -6.529 -11.877 -2.874 1.00 0.75 N ATOM 282 CA PRO A 20 -5.072 -12.023 -2.711 1.00 0.76 C ATOM 283 C PRO A 20 -4.274 -11.020 -3.547 1.00 0.63 C ATOM 284 O PRO A 20 -3.052 -10.924 -3.420 1.00 0.67 O ATOM 285 CB PRO A 20 -4.808 -13.454 -3.194 1.00 0.95 C ATOM 286 CG PRO A 20 -6.116 -14.145 -3.049 1.00 1.06 C ATOM 287 CD PRO A 20 -7.133 -13.108 -3.408 1.00 0.94 C ATOM 0 HA PRO A 20 -4.760 -11.834 -1.684 1.00 0.76 H new ATOM 0 HB2 PRO A 20 -4.465 -13.466 -4.229 1.00 0.95 H new ATOM 0 HB3 PRO A 20 -4.035 -13.938 -2.597 1.00 0.95 H new ATOM 0 HG2 PRO A 20 -6.182 -15.010 -3.709 1.00 1.06 H new ATOM 0 HG3 PRO A 20 -6.262 -14.508 -2.032 1.00 1.06 H new ATOM 0 HD2 PRO A 20 -7.291 -13.049 -4.485 1.00 0.94 H new ATOM 0 HD3 PRO A 20 -8.102 -13.315 -2.954 1.00 0.94 H new ATOM 292 N ALA A 21 -4.968 -10.275 -4.399 1.00 0.54 N ATOM 293 CA ALA A 21 -4.328 -9.249 -5.209 1.00 0.43 C ATOM 294 C ALA A 21 -4.167 -7.973 -4.400 1.00 0.29 C ATOM 295 O ALA A 21 -3.400 -7.082 -4.763 1.00 0.25 O ATOM 296 CB ALA A 21 -5.128 -8.975 -6.471 1.00 0.47 C ATOM 0 H ALA A 21 -5.974 -10.363 -4.546 1.00 0.54 H new ATOM 0 HA ALA A 21 -3.343 -9.610 -5.505 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -4.628 -8.205 -7.058 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -5.203 -9.889 -7.060 1.00 0.47 H new ATOM 0 HB3 ALA A 21 -6.128 -8.634 -6.201 1.00 0.47 H new ATOM 302 N GLU A 22 -4.902 -7.894 -3.302 1.00 0.28 N ATOM 303 CA GLU A 22 -4.811 -6.768 -2.391 1.00 0.22 C ATOM 304 C GLU A 22 -4.052 -7.216 -1.162 1.00 0.20 C ATOM 305 O GLU A 22 -3.887 -8.415 -0.939 1.00 0.25 O ATOM 306 CB GLU A 22 -6.208 -6.264 -2.011 1.00 0.26 C ATOM 307 CG GLU A 22 -7.184 -6.356 -3.160 1.00 0.35 C ATOM 308 CD GLU A 22 -8.517 -5.713 -2.893 1.00 0.92 C ATOM 309 OE1 GLU A 22 -9.019 -5.842 -1.760 1.00 1.41 O ATOM 310 OE2 GLU A 22 -9.048 -5.032 -3.790 1.00 1.28 O ATOM 0 H GLU A 22 -5.575 -8.606 -3.020 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.287 -5.942 -2.872 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -6.585 -6.846 -1.170 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -6.140 -5.229 -1.677 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -6.738 -5.889 -4.038 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -7.343 -7.407 -3.403 1.00 0.35 H new ATOM 315 N VAL A 23 -3.573 -6.274 -0.380 1.00 0.16 N ATOM 316 CA VAL A 23 -2.836 -6.612 0.820 1.00 0.17 C ATOM 317 C VAL A 23 -3.407 -5.906 2.026 1.00 0.16 C ATOM 318 O VAL A 23 -3.838 -4.756 1.952 1.00 0.21 O ATOM 319 CB VAL A 23 -1.330 -6.300 0.696 1.00 0.20 C ATOM 320 CG1 VAL A 23 -0.647 -7.339 -0.170 1.00 0.23 C ATOM 321 CG2 VAL A 23 -1.099 -4.907 0.134 1.00 0.20 C ATOM 0 H VAL A 23 -3.679 -5.274 -0.551 1.00 0.16 H new ATOM 0 HA VAL A 23 -2.942 -7.689 0.951 1.00 0.17 H new ATOM 0 HB VAL A 23 -0.897 -6.333 1.696 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.415 -7.106 -0.249 1.00 0.23 H new ATOM 0 HG12 VAL A 23 -0.770 -8.325 0.279 1.00 0.23 H new ATOM 0 HG13 VAL A 23 -1.094 -7.335 -1.164 1.00 0.23 H new ATOM 0 HG21 VAL A 23 -0.028 -4.718 0.059 1.00 0.20 H new ATOM 0 HG22 VAL A 23 -1.550 -4.834 -0.855 1.00 0.20 H new ATOM 0 HG23 VAL A 23 -1.553 -4.168 0.795 1.00 0.20 H new ATOM 331 N THR A 24 -3.428 -6.617 3.132 1.00 0.18 N ATOM 332 CA THR A 24 -3.940 -6.072 4.367 1.00 0.20 C ATOM 333 C THR A 24 -2.880 -5.212 5.047 1.00 0.25 C ATOM 334 O THR A 24 -1.747 -5.651 5.262 1.00 0.36 O ATOM 335 CB THR A 24 -4.400 -7.194 5.308 1.00 0.26 C ATOM 336 OG1 THR A 24 -5.335 -8.043 4.626 1.00 0.31 O ATOM 337 CG2 THR A 24 -5.041 -6.622 6.560 1.00 0.29 C ATOM 0 H THR A 24 -3.094 -7.578 3.200 1.00 0.18 H new ATOM 0 HA THR A 24 -4.802 -5.447 4.133 1.00 0.20 H new ATOM 0 HB THR A 24 -3.528 -7.776 5.605 1.00 0.26 H new ATOM 0 HG1 THR A 24 -4.860 -8.585 3.962 1.00 0.31 H new ATOM 0 HG21 THR A 24 -5.359 -7.437 7.211 1.00 0.29 H new ATOM 0 HG22 THR A 24 -4.319 -5.998 7.086 1.00 0.29 H new ATOM 0 HG23 THR A 24 -5.907 -6.020 6.283 1.00 0.29 H new ATOM 345 N MET A 25 -3.250 -3.988 5.371 1.00 0.24 N ATOM 346 CA MET A 25 -2.328 -3.046 5.979 1.00 0.28 C ATOM 347 C MET A 25 -3.001 -2.358 7.154 1.00 0.21 C ATOM 348 O MET A 25 -4.221 -2.191 7.163 1.00 0.28 O ATOM 349 CB MET A 25 -1.847 -2.013 4.950 1.00 0.37 C ATOM 350 CG MET A 25 -2.941 -1.090 4.436 1.00 0.38 C ATOM 351 SD MET A 25 -2.298 0.192 3.341 1.00 0.60 S ATOM 352 CE MET A 25 -3.771 1.166 3.037 1.00 1.10 C ATOM 0 H MET A 25 -4.190 -3.620 5.222 1.00 0.24 H new ATOM 0 HA MET A 25 -1.455 -3.590 6.339 1.00 0.28 H new ATOM 0 HB2 MET A 25 -1.059 -1.409 5.399 1.00 0.37 H new ATOM 0 HB3 MET A 25 -1.403 -2.538 4.104 1.00 0.37 H new ATOM 0 HG2 MET A 25 -3.689 -1.678 3.904 1.00 0.38 H new ATOM 0 HG3 MET A 25 -3.446 -0.623 5.282 1.00 0.38 H new ATOM 0 HE1 MET A 25 -3.629 1.771 2.142 1.00 1.10 H new ATOM 0 HE2 MET A 25 -4.623 0.502 2.894 1.00 1.10 H new ATOM 0 HE3 MET A 25 -3.958 1.818 3.890 1.00 1.10 H new ATOM 360 N LYS A 26 -2.214 -1.965 8.138 1.00 0.24 N ATOM 361 CA LYS A 26 -2.763 -1.375 9.350 1.00 0.24 C ATOM 362 C LYS A 26 -2.425 0.104 9.413 1.00 0.14 C ATOM 363 O LYS A 26 -1.439 0.546 8.828 1.00 0.17 O ATOM 364 CB LYS A 26 -2.240 -2.075 10.621 1.00 0.42 C ATOM 365 CG LYS A 26 -2.575 -3.563 10.724 1.00 0.72 C ATOM 366 CD LYS A 26 -1.592 -4.438 9.957 1.00 0.82 C ATOM 367 CE LYS A 26 -0.170 -4.253 10.462 1.00 1.86 C ATOM 368 NZ LYS A 26 0.811 -5.021 9.658 1.00 2.97 N ATOM 0 H LYS A 26 -1.197 -2.042 8.125 1.00 0.24 H new ATOM 0 HA LYS A 26 -3.844 -1.507 9.312 1.00 0.24 H new ATOM 0 HB2 LYS A 26 -1.157 -1.958 10.662 1.00 0.42 H new ATOM 0 HB3 LYS A 26 -2.649 -1.565 11.493 1.00 0.42 H new ATOM 0 HG2 LYS A 26 -2.578 -3.859 11.773 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -3.582 -3.733 10.342 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -1.881 -5.484 10.056 1.00 0.82 H new ATOM 0 HD3 LYS A 26 -1.637 -4.194 8.896 1.00 0.82 H new ATOM 0 HE2 LYS A 26 0.089 -3.195 10.435 1.00 1.86 H new ATOM 0 HE3 LYS A 26 -0.111 -4.569 11.503 1.00 1.86 H new ATOM 0 HZ1 LYS A 26 1.637 -5.252 10.246 1.00 2.97 H new ATOM 0 HZ2 LYS A 26 0.370 -5.900 9.320 1.00 2.97 H new ATOM 0 HZ3 LYS A 26 1.115 -4.450 8.843 1.00 2.97 H new ATOM 378 N LYS A 27 -3.250 0.865 10.114 1.00 0.17 N ATOM 379 CA LYS A 27 -2.993 2.280 10.326 1.00 0.21 C ATOM 380 C LYS A 27 -1.617 2.486 10.951 1.00 0.18 C ATOM 381 O LYS A 27 -1.324 1.953 12.022 1.00 0.24 O ATOM 382 CB LYS A 27 -4.074 2.876 11.228 1.00 0.34 C ATOM 383 CG LYS A 27 -3.741 4.261 11.748 1.00 0.76 C ATOM 384 CD LYS A 27 -4.818 5.259 11.384 1.00 1.95 C ATOM 385 CE LYS A 27 -4.538 6.629 11.978 1.00 2.75 C ATOM 386 NZ LYS A 27 -5.588 7.617 11.621 1.00 3.98 N ATOM 0 H LYS A 27 -4.108 0.524 10.548 1.00 0.17 H new ATOM 0 HA LYS A 27 -3.014 2.787 9.361 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -5.012 2.922 10.674 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -4.236 2.209 12.075 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -3.625 4.227 12.831 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -2.786 4.587 11.335 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -4.888 5.340 10.299 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -5.783 4.899 11.739 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -4.472 6.547 13.063 1.00 2.75 H new ATOM 0 HE3 LYS A 27 -3.570 6.986 11.626 1.00 2.75 H new ATOM 0 HZ1 LYS A 27 -5.358 8.538 12.047 1.00 3.98 H new ATOM 0 HZ2 LYS A 27 -5.635 7.716 10.587 1.00 3.98 H new ATOM 0 HZ3 LYS A 27 -6.508 7.291 11.979 1.00 3.98 H new ATOM 396 N GLY A 28 -0.776 3.246 10.268 1.00 0.21 N ATOM 397 CA GLY A 28 0.563 3.492 10.759 1.00 0.26 C ATOM 398 C GLY A 28 1.591 2.593 10.108 1.00 0.25 C ATOM 399 O GLY A 28 2.758 2.587 10.501 1.00 0.40 O ATOM 0 H GLY A 28 -0.997 3.698 9.381 1.00 0.21 H new ATOM 0 HA2 GLY A 28 0.828 4.533 10.577 1.00 0.26 H new ATOM 0 HA3 GLY A 28 0.584 3.342 11.838 1.00 0.26 H new ATOM 403 N ASP A 29 1.154 1.822 9.122 1.00 0.23 N ATOM 404 CA ASP A 29 2.057 0.976 8.354 1.00 0.24 C ATOM 405 C ASP A 29 2.783 1.798 7.308 1.00 0.20 C ATOM 406 O ASP A 29 2.229 2.754 6.760 1.00 0.20 O ATOM 407 CB ASP A 29 1.301 -0.159 7.659 1.00 0.29 C ATOM 408 CG ASP A 29 1.294 -1.456 8.449 1.00 0.66 C ATOM 409 OD1 ASP A 29 2.101 -1.576 9.400 1.00 1.08 O ATOM 410 OD2 ASP A 29 0.474 -2.345 8.140 1.00 1.39 O ATOM 0 H ASP A 29 0.177 1.765 8.834 1.00 0.23 H new ATOM 0 HA ASP A 29 2.775 0.544 9.051 1.00 0.24 H new ATOM 0 HB2 ASP A 29 0.272 0.155 7.483 1.00 0.29 H new ATOM 0 HB3 ASP A 29 1.751 -0.340 6.683 1.00 0.29 H new ATOM 414 N ILE A 30 4.024 1.430 7.040 1.00 0.22 N ATOM 415 CA ILE A 30 4.803 2.082 6.005 1.00 0.20 C ATOM 416 C ILE A 30 4.884 1.177 4.782 1.00 0.21 C ATOM 417 O ILE A 30 5.545 0.135 4.798 1.00 0.28 O ATOM 418 CB ILE A 30 6.230 2.472 6.494 1.00 0.27 C ATOM 419 CG1 ILE A 30 6.203 3.714 7.403 1.00 0.31 C ATOM 420 CG2 ILE A 30 7.152 2.723 5.311 1.00 0.32 C ATOM 421 CD1 ILE A 30 5.408 3.545 8.682 1.00 0.28 C ATOM 0 H ILE A 30 4.514 0.680 7.528 1.00 0.22 H new ATOM 0 HA ILE A 30 4.297 3.011 5.742 1.00 0.20 H new ATOM 0 HB ILE A 30 6.610 1.633 7.077 1.00 0.27 H new ATOM 0 HG12 ILE A 30 7.228 3.981 7.661 1.00 0.31 H new ATOM 0 HG13 ILE A 30 5.787 4.550 6.841 1.00 0.31 H new ATOM 0 HG21 ILE A 30 8.144 2.994 5.674 1.00 0.32 H new ATOM 0 HG22 ILE A 30 7.221 1.819 4.706 1.00 0.32 H new ATOM 0 HG23 ILE A 30 6.753 3.536 4.705 1.00 0.32 H new ATOM 0 HD11 ILE A 30 5.445 4.469 9.258 1.00 0.28 H new ATOM 0 HD12 ILE A 30 4.372 3.311 8.438 1.00 0.28 H new ATOM 0 HD13 ILE A 30 5.835 2.733 9.271 1.00 0.28 H new ATOM 432 N LEU A 31 4.172 1.571 3.742 1.00 0.18 N ATOM 433 CA LEU A 31 4.110 0.803 2.508 1.00 0.25 C ATOM 434 C LEU A 31 5.099 1.356 1.497 1.00 0.17 C ATOM 435 O LEU A 31 5.381 2.556 1.486 1.00 0.17 O ATOM 436 CB LEU A 31 2.699 0.851 1.908 1.00 0.40 C ATOM 437 CG LEU A 31 1.658 -0.101 2.510 1.00 0.30 C ATOM 438 CD1 LEU A 31 2.009 -1.535 2.179 1.00 0.54 C ATOM 439 CD2 LEU A 31 1.523 0.089 4.015 1.00 0.38 C ATOM 0 H LEU A 31 3.621 2.429 3.727 1.00 0.18 H new ATOM 0 HA LEU A 31 4.363 -0.231 2.742 1.00 0.25 H new ATOM 0 HB2 LEU A 31 2.323 1.870 2.004 1.00 0.40 H new ATOM 0 HB3 LEU A 31 2.776 0.639 0.842 1.00 0.40 H new ATOM 0 HG LEU A 31 0.691 0.137 2.067 1.00 0.30 H new ATOM 0 HD11 LEU A 31 1.263 -2.201 2.612 1.00 0.54 H new ATOM 0 HD12 LEU A 31 2.027 -1.665 1.097 1.00 0.54 H new ATOM 0 HD13 LEU A 31 2.990 -1.774 2.590 1.00 0.54 H new ATOM 0 HD21 LEU A 31 0.776 -0.603 4.404 1.00 0.38 H new ATOM 0 HD22 LEU A 31 2.483 -0.106 4.494 1.00 0.38 H new ATOM 0 HD23 LEU A 31 1.213 1.113 4.226 1.00 0.38 H new ATOM 450 N THR A 32 5.627 0.486 0.658 1.00 0.18 N ATOM 451 CA THR A 32 6.473 0.915 -0.433 1.00 0.17 C ATOM 452 C THR A 32 5.670 0.933 -1.726 1.00 0.15 C ATOM 453 O THR A 32 5.113 -0.094 -2.121 1.00 0.23 O ATOM 454 CB THR A 32 7.683 -0.018 -0.617 1.00 0.24 C ATOM 455 OG1 THR A 32 8.424 -0.140 0.609 1.00 0.37 O ATOM 456 CG2 THR A 32 8.591 0.524 -1.701 1.00 0.27 C ATOM 0 H THR A 32 5.484 -0.522 0.713 1.00 0.18 H new ATOM 0 HA THR A 32 6.839 1.913 -0.193 1.00 0.17 H new ATOM 0 HB THR A 32 7.315 -1.003 -0.904 1.00 0.24 H new ATOM 0 HG1 THR A 32 9.188 -0.738 0.471 1.00 0.37 H new ATOM 0 HG21 THR A 32 9.445 -0.141 -1.826 1.00 0.27 H new ATOM 0 HG22 THR A 32 8.040 0.587 -2.639 1.00 0.27 H new ATOM 0 HG23 THR A 32 8.942 1.517 -1.419 1.00 0.27 H new ATOM 464 N LEU A 33 5.602 2.088 -2.379 1.00 0.15 N ATOM 465 CA LEU A 33 4.861 2.203 -3.628 1.00 0.17 C ATOM 466 C LEU A 33 5.566 1.455 -4.747 1.00 0.18 C ATOM 467 O LEU A 33 6.782 1.571 -4.935 1.00 0.26 O ATOM 468 CB LEU A 33 4.641 3.666 -4.027 1.00 0.22 C ATOM 469 CG LEU A 33 3.341 4.286 -3.513 1.00 0.16 C ATOM 470 CD1 LEU A 33 3.271 5.760 -3.881 1.00 0.23 C ATOM 471 CD2 LEU A 33 2.135 3.545 -4.074 1.00 0.23 C ATOM 0 H LEU A 33 6.047 2.951 -2.067 1.00 0.15 H new ATOM 0 HA LEU A 33 3.883 1.751 -3.463 1.00 0.17 H new ATOM 0 HB2 LEU A 33 5.479 4.258 -3.658 1.00 0.22 H new ATOM 0 HB3 LEU A 33 4.655 3.737 -5.115 1.00 0.22 H new ATOM 0 HG LEU A 33 3.327 4.198 -2.427 1.00 0.16 H new ATOM 0 HD11 LEU A 33 2.339 6.184 -3.507 1.00 0.23 H new ATOM 0 HD12 LEU A 33 4.115 6.287 -3.435 1.00 0.23 H new ATOM 0 HD13 LEU A 33 3.309 5.867 -4.965 1.00 0.23 H new ATOM 0 HD21 LEU A 33 1.220 4.001 -3.697 1.00 0.23 H new ATOM 0 HD22 LEU A 33 2.147 3.602 -5.162 1.00 0.23 H new ATOM 0 HD23 LEU A 33 2.174 2.500 -3.765 1.00 0.23 H new ATOM 482 N LEU A 34 4.788 0.661 -5.455 1.00 0.17 N ATOM 483 CA LEU A 34 5.277 -0.108 -6.583 1.00 0.18 C ATOM 484 C LEU A 34 4.697 0.464 -7.869 1.00 0.21 C ATOM 485 O LEU A 34 5.387 0.586 -8.880 1.00 0.27 O ATOM 486 CB LEU A 34 4.858 -1.574 -6.425 1.00 0.18 C ATOM 487 CG LEU A 34 5.122 -2.190 -5.048 1.00 0.18 C ATOM 488 CD1 LEU A 34 4.671 -3.639 -5.020 1.00 0.20 C ATOM 489 CD2 LEU A 34 6.594 -2.088 -4.682 1.00 0.20 C ATOM 0 H LEU A 34 3.795 0.530 -5.264 1.00 0.17 H new ATOM 0 HA LEU A 34 6.365 -0.053 -6.623 1.00 0.18 H new ATOM 0 HB2 LEU A 34 3.793 -1.655 -6.642 1.00 0.18 H new ATOM 0 HB3 LEU A 34 5.382 -2.166 -7.175 1.00 0.18 H new ATOM 0 HG LEU A 34 4.547 -1.630 -4.310 1.00 0.18 H new ATOM 0 HD11 LEU A 34 4.866 -4.062 -4.034 1.00 0.20 H new ATOM 0 HD12 LEU A 34 3.603 -3.692 -5.233 1.00 0.20 H new ATOM 0 HD13 LEU A 34 5.220 -4.205 -5.773 1.00 0.20 H new ATOM 0 HD21 LEU A 34 6.756 -2.532 -3.700 1.00 0.20 H new ATOM 0 HD22 LEU A 34 7.191 -2.619 -5.424 1.00 0.20 H new ATOM 0 HD23 LEU A 34 6.892 -1.040 -4.660 1.00 0.20 H new ATOM 500 N ASN A 35 3.422 0.825 -7.805 1.00 0.24 N ATOM 501 CA ASN A 35 2.710 1.389 -8.945 1.00 0.27 C ATOM 502 C ASN A 35 1.582 2.285 -8.448 1.00 0.22 C ATOM 503 O ASN A 35 0.673 1.820 -7.761 1.00 0.25 O ATOM 504 CB ASN A 35 2.145 0.269 -9.824 1.00 0.35 C ATOM 505 CG ASN A 35 1.544 0.773 -11.126 1.00 0.41 C ATOM 506 OD1 ASN A 35 1.022 1.887 -11.208 1.00 0.53 O ATOM 507 ND2 ASN A 35 1.616 -0.053 -12.155 1.00 0.82 N ATOM 0 H ASN A 35 2.853 0.735 -6.963 1.00 0.24 H new ATOM 0 HA ASN A 35 3.403 1.981 -9.542 1.00 0.27 H new ATOM 0 HB2 ASN A 35 2.939 -0.442 -10.050 1.00 0.35 H new ATOM 0 HB3 ASN A 35 1.382 -0.272 -9.265 1.00 0.35 H new ATOM 0 HD21 ASN A 35 1.231 0.223 -13.058 1.00 0.82 H new ATOM 0 HD22 ASN A 35 2.056 -0.967 -12.046 1.00 0.82 H new ATOM 513 N SER A 36 1.651 3.564 -8.779 1.00 0.23 N ATOM 514 CA SER A 36 0.653 4.519 -8.336 1.00 0.22 C ATOM 515 C SER A 36 0.077 5.296 -9.518 1.00 0.26 C ATOM 516 O SER A 36 -0.474 6.386 -9.346 1.00 0.31 O ATOM 517 CB SER A 36 1.266 5.478 -7.311 1.00 0.29 C ATOM 518 OG SER A 36 2.434 6.101 -7.822 1.00 0.64 O ATOM 0 H SER A 36 2.391 3.964 -9.355 1.00 0.23 H new ATOM 0 HA SER A 36 -0.164 3.972 -7.865 1.00 0.22 H new ATOM 0 HB2 SER A 36 0.535 6.239 -7.039 1.00 0.29 H new ATOM 0 HB3 SER A 36 1.511 4.932 -6.400 1.00 0.29 H new ATOM 0 HG SER A 36 2.803 6.709 -7.147 1.00 0.64 H new ATOM 523 N THR A 37 0.184 4.728 -10.717 1.00 0.28 N ATOM 524 CA THR A 37 -0.329 5.387 -11.910 1.00 0.35 C ATOM 525 C THR A 37 -1.843 5.191 -12.009 1.00 0.30 C ATOM 526 O THR A 37 -2.516 5.779 -12.858 1.00 0.36 O ATOM 527 CB THR A 37 0.369 4.875 -13.192 1.00 0.44 C ATOM 528 OG1 THR A 37 0.221 5.834 -14.246 1.00 0.54 O ATOM 529 CG2 THR A 37 -0.196 3.538 -13.654 1.00 0.46 C ATOM 0 H THR A 37 0.618 3.820 -10.885 1.00 0.28 H new ATOM 0 HA THR A 37 -0.112 6.452 -11.823 1.00 0.35 H new ATOM 0 HB THR A 37 1.423 4.735 -12.953 1.00 0.44 H new ATOM 0 HG1 THR A 37 -0.679 6.220 -14.213 1.00 0.54 H new ATOM 0 HG21 THR A 37 0.323 3.216 -14.557 1.00 0.46 H new ATOM 0 HG22 THR A 37 -0.056 2.794 -12.870 1.00 0.46 H new ATOM 0 HG23 THR A 37 -1.260 3.646 -13.866 1.00 0.46 H new ATOM 537 N ASN A 38 -2.366 4.358 -11.123 1.00 0.25 N ATOM 538 CA ASN A 38 -3.798 4.147 -11.007 1.00 0.25 C ATOM 539 C ASN A 38 -4.350 5.192 -10.042 1.00 0.27 C ATOM 540 O ASN A 38 -3.649 5.622 -9.128 1.00 0.39 O ATOM 541 CB ASN A 38 -4.069 2.718 -10.508 1.00 0.30 C ATOM 542 CG ASN A 38 -5.540 2.302 -10.531 1.00 0.28 C ATOM 543 OD1 ASN A 38 -6.447 3.118 -10.378 1.00 0.34 O ATOM 544 ND2 ASN A 38 -5.781 1.008 -10.703 1.00 0.32 N ATOM 0 H ASN A 38 -1.810 3.811 -10.466 1.00 0.25 H new ATOM 0 HA ASN A 38 -4.291 4.256 -11.973 1.00 0.25 H new ATOM 0 HB2 ASN A 38 -3.498 2.020 -11.120 1.00 0.30 H new ATOM 0 HB3 ASN A 38 -3.696 2.627 -9.488 1.00 0.30 H new ATOM 0 HD21 ASN A 38 -6.741 0.665 -10.711 1.00 0.32 H new ATOM 0 HD22 ASN A 38 -5.006 0.357 -10.827 1.00 0.32 H new ATOM 550 N LYS A 39 -5.581 5.616 -10.248 1.00 0.26 N ATOM 551 CA LYS A 39 -6.137 6.700 -9.452 1.00 0.32 C ATOM 552 C LYS A 39 -6.853 6.153 -8.227 1.00 0.29 C ATOM 553 O LYS A 39 -6.966 6.832 -7.207 1.00 0.38 O ATOM 554 CB LYS A 39 -7.128 7.522 -10.271 1.00 0.47 C ATOM 555 CG LYS A 39 -6.654 7.904 -11.668 1.00 1.09 C ATOM 556 CD LYS A 39 -7.838 8.273 -12.544 1.00 1.58 C ATOM 557 CE LYS A 39 -8.851 7.137 -12.593 1.00 2.48 C ATOM 558 NZ LYS A 39 -10.123 7.538 -13.244 1.00 3.29 N ATOM 0 H LYS A 39 -6.213 5.233 -10.952 1.00 0.26 H new ATOM 0 HA LYS A 39 -5.308 7.335 -9.140 1.00 0.32 H new ATOM 0 HB2 LYS A 39 -8.056 6.958 -10.361 1.00 0.47 H new ATOM 0 HB3 LYS A 39 -7.361 8.434 -9.721 1.00 0.47 H new ATOM 0 HG2 LYS A 39 -5.962 8.744 -11.608 1.00 1.09 H new ATOM 0 HG3 LYS A 39 -6.108 7.073 -12.114 1.00 1.09 H new ATOM 0 HD2 LYS A 39 -8.314 9.174 -12.158 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -7.493 8.502 -13.552 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -8.420 6.294 -13.133 1.00 2.48 H new ATOM 0 HE3 LYS A 39 -9.058 6.795 -11.579 1.00 2.48 H new ATOM 0 HZ1 LYS A 39 -10.778 6.731 -13.252 1.00 3.29 H new ATOM 0 HZ2 LYS A 39 -10.550 8.325 -12.716 1.00 3.29 H new ATOM 0 HZ3 LYS A 39 -9.933 7.840 -14.221 1.00 3.29 H new ATOM 568 N ASP A 40 -7.335 4.923 -8.327 1.00 0.25 N ATOM 569 CA ASP A 40 -8.182 4.357 -7.288 1.00 0.26 C ATOM 570 C ASP A 40 -7.409 3.364 -6.436 1.00 0.19 C ATOM 571 O ASP A 40 -7.631 3.261 -5.227 1.00 0.21 O ATOM 572 CB ASP A 40 -9.400 3.660 -7.907 1.00 0.33 C ATOM 573 CG ASP A 40 -10.189 4.560 -8.839 1.00 0.90 C ATOM 574 OD1 ASP A 40 -11.046 5.326 -8.351 1.00 1.08 O ATOM 575 OD2 ASP A 40 -9.957 4.503 -10.066 1.00 1.47 O ATOM 0 H ASP A 40 -7.155 4.300 -9.114 1.00 0.25 H new ATOM 0 HA ASP A 40 -8.520 5.176 -6.653 1.00 0.26 H new ATOM 0 HB2 ASP A 40 -9.067 2.780 -8.457 1.00 0.33 H new ATOM 0 HB3 ASP A 40 -10.055 3.309 -7.109 1.00 0.33 H new ATOM 579 N TRP A 41 -6.494 2.647 -7.066 1.00 0.15 N ATOM 580 CA TRP A 41 -5.774 1.572 -6.401 1.00 0.13 C ATOM 581 C TRP A 41 -4.272 1.738 -6.574 1.00 0.12 C ATOM 582 O TRP A 41 -3.784 1.900 -7.689 1.00 0.15 O ATOM 583 CB TRP A 41 -6.211 0.215 -6.967 1.00 0.16 C ATOM 584 CG TRP A 41 -7.660 -0.102 -6.746 1.00 0.19 C ATOM 585 CD1 TRP A 41 -8.697 0.195 -7.580 1.00 0.24 C ATOM 586 CD2 TRP A 41 -8.232 -0.781 -5.620 1.00 0.20 C ATOM 587 NE1 TRP A 41 -9.880 -0.250 -7.042 1.00 0.28 N ATOM 588 CE2 TRP A 41 -9.622 -0.852 -5.839 1.00 0.25 C ATOM 589 CE3 TRP A 41 -7.708 -1.334 -4.449 1.00 0.19 C ATOM 590 CZ2 TRP A 41 -10.490 -1.452 -4.930 1.00 0.27 C ATOM 591 CZ3 TRP A 41 -8.570 -1.929 -3.549 1.00 0.22 C ATOM 592 CH2 TRP A 41 -9.947 -1.985 -3.793 1.00 0.26 C ATOM 0 H TRP A 41 -6.231 2.790 -8.041 1.00 0.15 H new ATOM 0 HA TRP A 41 -6.009 1.613 -5.337 1.00 0.13 H new ATOM 0 HB2 TRP A 41 -6.005 0.196 -8.037 1.00 0.16 H new ATOM 0 HB3 TRP A 41 -5.605 -0.569 -6.512 1.00 0.16 H new ATOM 0 HD1 TRP A 41 -8.602 0.706 -8.527 1.00 0.24 H new ATOM 0 HE1 TRP A 41 -10.801 -0.149 -7.469 1.00 0.28 H new ATOM 0 HE3 TRP A 41 -6.647 -1.297 -4.251 1.00 0.19 H new ATOM 0 HZ2 TRP A 41 -11.553 -1.495 -5.116 1.00 0.27 H new ATOM 0 HZ3 TRP A 41 -8.174 -2.359 -2.641 1.00 0.22 H new ATOM 0 HH2 TRP A 41 -10.594 -2.458 -3.069 1.00 0.26 H new ATOM 602 N TRP A 42 -3.538 1.694 -5.476 1.00 0.10 N ATOM 603 CA TRP A 42 -2.088 1.797 -5.528 1.00 0.11 C ATOM 604 C TRP A 42 -1.457 0.473 -5.125 1.00 0.12 C ATOM 605 O TRP A 42 -1.867 -0.149 -4.146 1.00 0.17 O ATOM 606 CB TRP A 42 -1.576 2.937 -4.634 1.00 0.12 C ATOM 607 CG TRP A 42 -1.784 4.301 -5.229 1.00 0.13 C ATOM 608 CD1 TRP A 42 -2.406 4.586 -6.408 1.00 0.13 C ATOM 609 CD2 TRP A 42 -1.366 5.564 -4.688 1.00 0.16 C ATOM 610 NE1 TRP A 42 -2.407 5.938 -6.633 1.00 0.16 N ATOM 611 CE2 TRP A 42 -1.778 6.561 -5.592 1.00 0.19 C ATOM 612 CE3 TRP A 42 -0.691 5.949 -3.531 1.00 0.19 C ATOM 613 CZ2 TRP A 42 -1.535 7.913 -5.369 1.00 0.24 C ATOM 614 CZ3 TRP A 42 -0.448 7.292 -3.311 1.00 0.24 C ATOM 615 CH2 TRP A 42 -0.871 8.258 -4.226 1.00 0.26 C ATOM 0 H TRP A 42 -3.921 1.588 -4.537 1.00 0.10 H new ATOM 0 HA TRP A 42 -1.799 2.029 -6.553 1.00 0.11 H new ATOM 0 HB2 TRP A 42 -2.082 2.888 -3.670 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -0.513 2.790 -4.444 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -2.837 3.850 -7.071 1.00 0.13 H new ATOM 0 HE1 TRP A 42 -2.812 6.404 -7.445 1.00 0.16 H new ATOM 0 HE3 TRP A 42 -0.362 5.209 -2.817 1.00 0.19 H new ATOM 0 HZ2 TRP A 42 -1.860 8.663 -6.075 1.00 0.24 H new ATOM 0 HZ3 TRP A 42 0.077 7.598 -2.418 1.00 0.24 H new ATOM 0 HH2 TRP A 42 -0.669 9.300 -4.026 1.00 0.26 H new ATOM 625 N LYS A 43 -0.478 0.040 -5.903 1.00 0.14 N ATOM 626 CA LYS A 43 0.208 -1.217 -5.650 1.00 0.17 C ATOM 627 C LYS A 43 1.362 -0.980 -4.692 1.00 0.13 C ATOM 628 O LYS A 43 2.232 -0.157 -4.962 1.00 0.16 O ATOM 629 CB LYS A 43 0.723 -1.806 -6.965 1.00 0.27 C ATOM 630 CG LYS A 43 1.202 -3.245 -6.851 1.00 0.29 C ATOM 631 CD LYS A 43 1.732 -3.746 -8.185 1.00 0.47 C ATOM 632 CE LYS A 43 2.084 -5.226 -8.143 1.00 0.94 C ATOM 633 NZ LYS A 43 3.053 -5.545 -7.068 1.00 1.75 N ATOM 0 H LYS A 43 -0.138 0.545 -6.721 1.00 0.14 H new ATOM 0 HA LYS A 43 -0.488 -1.925 -5.201 1.00 0.17 H new ATOM 0 HB2 LYS A 43 -0.071 -1.756 -7.710 1.00 0.27 H new ATOM 0 HB3 LYS A 43 1.543 -1.189 -7.332 1.00 0.27 H new ATOM 0 HG2 LYS A 43 1.984 -3.314 -6.095 1.00 0.29 H new ATOM 0 HG3 LYS A 43 0.381 -3.881 -6.519 1.00 0.29 H new ATOM 0 HD2 LYS A 43 0.984 -3.574 -8.959 1.00 0.47 H new ATOM 0 HD3 LYS A 43 2.616 -3.172 -8.462 1.00 0.47 H new ATOM 0 HE2 LYS A 43 1.175 -5.809 -7.994 1.00 0.94 H new ATOM 0 HE3 LYS A 43 2.501 -5.525 -9.105 1.00 0.94 H new ATOM 0 HZ1 LYS A 43 3.326 -6.546 -7.133 1.00 1.75 H new ATOM 0 HZ2 LYS A 43 3.898 -4.948 -7.174 1.00 1.75 H new ATOM 0 HZ3 LYS A 43 2.616 -5.365 -6.142 1.00 1.75 H new ATOM 643 N VAL A 44 1.358 -1.686 -3.575 1.00 0.13 N ATOM 644 CA VAL A 44 2.365 -1.504 -2.541 1.00 0.12 C ATOM 645 C VAL A 44 2.831 -2.848 -1.985 1.00 0.12 C ATOM 646 O VAL A 44 2.254 -3.891 -2.292 1.00 0.16 O ATOM 647 CB VAL A 44 1.818 -0.644 -1.380 1.00 0.14 C ATOM 648 CG1 VAL A 44 1.648 0.808 -1.803 1.00 0.20 C ATOM 649 CG2 VAL A 44 0.494 -1.206 -0.882 1.00 0.17 C ATOM 0 H VAL A 44 0.661 -2.398 -3.358 1.00 0.13 H new ATOM 0 HA VAL A 44 3.210 -0.993 -3.002 1.00 0.12 H new ATOM 0 HB VAL A 44 2.544 -0.677 -0.568 1.00 0.14 H new ATOM 0 HG11 VAL A 44 1.262 1.388 -0.965 1.00 0.20 H new ATOM 0 HG12 VAL A 44 2.612 1.213 -2.111 1.00 0.20 H new ATOM 0 HG13 VAL A 44 0.948 0.865 -2.637 1.00 0.20 H new ATOM 0 HG21 VAL A 44 0.122 -0.589 -0.064 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -0.231 -1.205 -1.696 1.00 0.17 H new ATOM 0 HG23 VAL A 44 0.642 -2.226 -0.529 1.00 0.17 H new ATOM 659 N GLU A 45 3.888 -2.821 -1.187 1.00 0.16 N ATOM 660 CA GLU A 45 4.398 -4.028 -0.545 1.00 0.24 C ATOM 661 C GLU A 45 4.410 -3.888 0.977 1.00 0.25 C ATOM 662 O GLU A 45 4.871 -2.874 1.510 1.00 0.27 O ATOM 663 CB GLU A 45 5.821 -4.327 -1.026 1.00 0.39 C ATOM 664 CG GLU A 45 6.440 -5.538 -0.348 1.00 0.58 C ATOM 665 CD GLU A 45 7.900 -5.712 -0.687 1.00 0.81 C ATOM 666 OE1 GLU A 45 8.737 -4.993 -0.100 1.00 1.06 O ATOM 667 OE2 GLU A 45 8.217 -6.564 -1.544 1.00 0.94 O ATOM 0 H GLU A 45 4.412 -1.974 -0.967 1.00 0.16 H new ATOM 0 HA GLU A 45 3.733 -4.847 -0.819 1.00 0.24 H new ATOM 0 HB2 GLU A 45 5.807 -4.490 -2.104 1.00 0.39 H new ATOM 0 HB3 GLU A 45 6.450 -3.456 -0.844 1.00 0.39 H new ATOM 0 HG2 GLU A 45 6.331 -5.440 0.732 1.00 0.58 H new ATOM 0 HG3 GLU A 45 5.893 -6.434 -0.643 1.00 0.58 H new ATOM 672 N VAL A 46 3.908 -4.910 1.666 1.00 0.29 N ATOM 673 CA VAL A 46 3.999 -4.987 3.120 1.00 0.36 C ATOM 674 C VAL A 46 4.601 -6.315 3.530 1.00 0.47 C ATOM 675 O VAL A 46 4.065 -7.359 3.166 1.00 0.62 O ATOM 676 CB VAL A 46 2.639 -4.864 3.840 1.00 0.39 C ATOM 677 CG1 VAL A 46 2.567 -3.577 4.640 1.00 0.42 C ATOM 678 CG2 VAL A 46 1.480 -4.973 2.863 1.00 0.40 C ATOM 0 H VAL A 46 3.430 -5.702 1.235 1.00 0.29 H new ATOM 0 HA VAL A 46 4.620 -4.141 3.415 1.00 0.36 H new ATOM 0 HB VAL A 46 2.554 -5.698 4.536 1.00 0.39 H new ATOM 0 HG11 VAL A 46 1.600 -3.512 5.139 1.00 0.42 H new ATOM 0 HG12 VAL A 46 3.361 -3.568 5.386 1.00 0.42 H new ATOM 0 HG13 VAL A 46 2.688 -2.725 3.971 1.00 0.42 H new ATOM 0 HG21 VAL A 46 0.538 -4.882 3.404 1.00 0.40 H new ATOM 0 HG22 VAL A 46 1.552 -4.176 2.123 1.00 0.40 H new ATOM 0 HG23 VAL A 46 1.518 -5.939 2.360 1.00 0.40 H new ATOM 688 N ASN A 47 5.714 -6.243 4.260 1.00 0.64 N ATOM 689 CA ASN A 47 6.408 -7.382 4.892 1.00 0.80 C ATOM 690 C ASN A 47 6.908 -8.421 3.891 1.00 0.79 C ATOM 691 O ASN A 47 8.102 -8.708 3.818 1.00 1.08 O ATOM 692 CB ASN A 47 5.571 -8.040 6.021 1.00 0.94 C ATOM 693 CG ASN A 47 4.272 -8.722 5.595 1.00 1.34 C ATOM 694 OD1 ASN A 47 4.273 -9.887 5.199 1.00 2.23 O ATOM 695 ND2 ASN A 47 3.149 -8.020 5.726 1.00 1.20 N ATOM 0 H ASN A 47 6.182 -5.355 4.439 1.00 0.64 H new ATOM 0 HA ASN A 47 7.295 -6.949 5.355 1.00 0.80 H new ATOM 0 HB2 ASN A 47 6.196 -8.779 6.523 1.00 0.94 H new ATOM 0 HB3 ASN A 47 5.329 -7.274 6.757 1.00 0.94 H new ATOM 0 HD21 ASN A 47 2.251 -8.446 5.495 1.00 1.20 H new ATOM 0 HD22 ASN A 47 3.186 -7.056 6.057 1.00 1.20 H new ATOM 701 N ASP A 48 5.996 -8.968 3.134 1.00 0.75 N ATOM 702 CA ASP A 48 6.301 -10.015 2.163 1.00 0.75 C ATOM 703 C ASP A 48 5.301 -9.990 1.014 1.00 0.61 C ATOM 704 O ASP A 48 5.535 -10.560 -0.052 1.00 0.73 O ATOM 705 CB ASP A 48 6.275 -11.388 2.845 1.00 0.89 C ATOM 706 CG ASP A 48 6.517 -12.530 1.884 1.00 1.66 C ATOM 707 OD1 ASP A 48 7.662 -12.700 1.419 1.00 2.20 O ATOM 708 OD2 ASP A 48 5.557 -13.267 1.590 1.00 2.11 O ATOM 0 H ASP A 48 5.010 -8.707 3.164 1.00 0.75 H new ATOM 0 HA ASP A 48 7.298 -9.832 1.761 1.00 0.75 H new ATOM 0 HB2 ASP A 48 7.033 -11.413 3.628 1.00 0.89 H new ATOM 0 HB3 ASP A 48 5.309 -11.528 3.331 1.00 0.89 H new ATOM 712 N ARG A 49 4.190 -9.301 1.224 1.00 0.47 N ATOM 713 CA ARG A 49 3.088 -9.337 0.288 1.00 0.43 C ATOM 714 C ARG A 49 3.051 -8.072 -0.548 1.00 0.32 C ATOM 715 O ARG A 49 3.032 -6.965 -0.013 1.00 0.35 O ATOM 716 CB ARG A 49 1.764 -9.496 1.036 1.00 0.55 C ATOM 717 CG ARG A 49 1.640 -10.775 1.854 1.00 0.70 C ATOM 718 CD ARG A 49 1.641 -12.020 0.979 1.00 0.82 C ATOM 719 NE ARG A 49 2.987 -12.446 0.600 1.00 1.03 N ATOM 720 CZ ARG A 49 3.308 -12.910 -0.608 1.00 1.69 C ATOM 721 NH1 ARG A 49 2.416 -12.898 -1.593 1.00 2.15 N ATOM 722 NH2 ARG A 49 4.531 -13.366 -0.827 1.00 2.06 N ATOM 0 H ARG A 49 4.032 -8.709 2.039 1.00 0.47 H new ATOM 0 HA ARG A 49 3.233 -10.191 -0.374 1.00 0.43 H new ATOM 0 HB2 ARG A 49 1.634 -8.642 1.701 1.00 0.55 H new ATOM 0 HB3 ARG A 49 0.949 -9.464 0.313 1.00 0.55 H new ATOM 0 HG2 ARG A 49 2.465 -10.831 2.564 1.00 0.70 H new ATOM 0 HG3 ARG A 49 0.719 -10.744 2.437 1.00 0.70 H new ATOM 0 HD2 ARG A 49 1.144 -12.832 1.510 1.00 0.82 H new ATOM 0 HD3 ARG A 49 1.059 -11.825 0.078 1.00 0.82 H new ATOM 0 HE ARG A 49 3.725 -12.385 1.302 1.00 1.03 H new ATOM 0 HH11 ARG A 49 1.478 -12.532 -1.428 1.00 2.15 H new ATOM 0 HH12 ARG A 49 2.669 -13.255 -2.515 1.00 2.15 H new ATOM 0 HH21 ARG A 49 5.220 -13.361 -0.075 1.00 2.06 H new ATOM 0 HH22 ARG A 49 4.785 -13.723 -1.748 1.00 2.06 H new ATOM 733 N GLN A 50 3.051 -8.237 -1.857 1.00 0.29 N ATOM 734 CA GLN A 50 2.902 -7.114 -2.764 1.00 0.25 C ATOM 735 C GLN A 50 1.498 -7.136 -3.335 1.00 0.23 C ATOM 736 O GLN A 50 1.107 -8.098 -3.997 1.00 0.38 O ATOM 737 CB GLN A 50 3.939 -7.159 -3.892 1.00 0.36 C ATOM 738 CG GLN A 50 5.378 -7.073 -3.411 1.00 0.44 C ATOM 739 CD GLN A 50 6.375 -6.962 -4.558 1.00 0.65 C ATOM 740 OE1 GLN A 50 6.082 -7.366 -5.682 1.00 1.43 O ATOM 741 NE2 GLN A 50 7.583 -6.473 -4.281 1.00 1.40 N ATOM 0 H GLN A 50 3.153 -9.141 -2.318 1.00 0.29 H new ATOM 0 HA GLN A 50 3.068 -6.189 -2.212 1.00 0.25 H new ATOM 0 HB2 GLN A 50 3.809 -8.084 -4.455 1.00 0.36 H new ATOM 0 HB3 GLN A 50 3.747 -6.337 -4.581 1.00 0.36 H new ATOM 0 HG2 GLN A 50 5.487 -6.209 -2.755 1.00 0.44 H new ATOM 0 HG3 GLN A 50 5.611 -7.956 -2.816 1.00 0.44 H new ATOM 0 HE21 GLN A 50 7.797 -6.145 -3.339 1.00 1.40 H new ATOM 0 HE22 GLN A 50 8.294 -6.426 -5.011 1.00 1.40 H new ATOM 748 N GLY A 51 0.739 -6.091 -3.066 1.00 0.15 N ATOM 749 CA GLY A 51 -0.653 -6.085 -3.439 1.00 0.17 C ATOM 750 C GLY A 51 -1.206 -4.691 -3.587 1.00 0.18 C ATOM 751 O GLY A 51 -0.506 -3.706 -3.366 1.00 0.30 O ATOM 0 H GLY A 51 1.063 -5.246 -2.595 1.00 0.15 H new ATOM 0 HA2 GLY A 51 -0.776 -6.623 -4.379 1.00 0.17 H new ATOM 0 HA3 GLY A 51 -1.230 -6.623 -2.686 1.00 0.17 H new ATOM 755 N PHE A 52 -2.459 -4.617 -3.968 1.00 0.12 N ATOM 756 CA PHE A 52 -3.141 -3.352 -4.165 1.00 0.12 C ATOM 757 C PHE A 52 -3.867 -2.888 -2.910 1.00 0.12 C ATOM 758 O PHE A 52 -4.387 -3.696 -2.139 1.00 0.11 O ATOM 759 CB PHE A 52 -4.137 -3.484 -5.312 1.00 0.12 C ATOM 760 CG PHE A 52 -3.480 -3.549 -6.657 1.00 0.12 C ATOM 761 CD1 PHE A 52 -3.067 -4.763 -7.186 1.00 0.16 C ATOM 762 CD2 PHE A 52 -3.266 -2.392 -7.386 1.00 0.13 C ATOM 763 CE1 PHE A 52 -2.452 -4.820 -8.422 1.00 0.17 C ATOM 764 CE2 PHE A 52 -2.649 -2.442 -8.622 1.00 0.14 C ATOM 765 CZ PHE A 52 -2.242 -3.658 -9.141 1.00 0.15 C ATOM 0 H PHE A 52 -3.040 -5.435 -4.152 1.00 0.12 H new ATOM 0 HA PHE A 52 -2.385 -2.603 -4.403 1.00 0.12 H new ATOM 0 HB2 PHE A 52 -4.736 -4.382 -5.163 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -4.822 -2.637 -5.290 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -3.228 -5.673 -6.626 1.00 0.16 H new ATOM 0 HD2 PHE A 52 -3.584 -1.441 -6.985 1.00 0.13 H new ATOM 0 HE1 PHE A 52 -2.136 -5.771 -8.826 1.00 0.17 H new ATOM 0 HE2 PHE A 52 -2.485 -1.533 -9.182 1.00 0.14 H new ATOM 0 HZ PHE A 52 -1.761 -3.700 -10.107 1.00 0.15 H new ATOM 774 N VAL A 53 -3.869 -1.578 -2.708 1.00 0.13 N ATOM 775 CA VAL A 53 -4.665 -0.948 -1.664 1.00 0.15 C ATOM 776 C VAL A 53 -5.321 0.315 -2.214 1.00 0.14 C ATOM 777 O VAL A 53 -4.881 0.854 -3.232 1.00 0.13 O ATOM 778 CB VAL A 53 -3.816 -0.577 -0.425 1.00 0.16 C ATOM 779 CG1 VAL A 53 -3.161 -1.808 0.173 1.00 0.17 C ATOM 780 CG2 VAL A 53 -2.767 0.465 -0.778 1.00 0.16 C ATOM 0 H VAL A 53 -3.319 -0.922 -3.263 1.00 0.13 H new ATOM 0 HA VAL A 53 -5.420 -1.669 -1.350 1.00 0.15 H new ATOM 0 HB VAL A 53 -4.486 -0.150 0.322 1.00 0.16 H new ATOM 0 HG11 VAL A 53 -2.570 -1.520 1.042 1.00 0.17 H new ATOM 0 HG12 VAL A 53 -3.930 -2.518 0.476 1.00 0.17 H new ATOM 0 HG13 VAL A 53 -2.512 -2.272 -0.570 1.00 0.17 H new ATOM 0 HG21 VAL A 53 -2.183 0.709 0.110 1.00 0.16 H new ATOM 0 HG22 VAL A 53 -2.106 0.069 -1.549 1.00 0.16 H new ATOM 0 HG23 VAL A 53 -3.258 1.365 -1.148 1.00 0.16 H new ATOM 790 N PRO A 54 -6.396 0.785 -1.573 1.00 0.15 N ATOM 791 CA PRO A 54 -7.055 2.039 -1.950 1.00 0.13 C ATOM 792 C PRO A 54 -6.106 3.228 -1.864 1.00 0.12 C ATOM 793 O PRO A 54 -5.452 3.434 -0.841 1.00 0.12 O ATOM 794 CB PRO A 54 -8.167 2.186 -0.910 1.00 0.14 C ATOM 795 CG PRO A 54 -8.405 0.806 -0.409 1.00 0.18 C ATOM 796 CD PRO A 54 -7.070 0.127 -0.449 1.00 0.19 C ATOM 0 HA PRO A 54 -7.413 2.017 -2.979 1.00 0.13 H new ATOM 0 HB2 PRO A 54 -7.867 2.854 -0.102 1.00 0.14 H new ATOM 0 HB3 PRO A 54 -9.070 2.607 -1.353 1.00 0.14 H new ATOM 0 HG2 PRO A 54 -8.807 0.821 0.604 1.00 0.18 H new ATOM 0 HG3 PRO A 54 -9.130 0.282 -1.032 1.00 0.18 H new ATOM 0 HD2 PRO A 54 -6.522 0.260 0.484 1.00 0.19 H new ATOM 0 HD3 PRO A 54 -7.168 -0.946 -0.610 1.00 0.19 H new ATOM 801 N ALA A 55 -6.038 4.008 -2.933 1.00 0.13 N ATOM 802 CA ALA A 55 -5.198 5.197 -2.961 1.00 0.13 C ATOM 803 C ALA A 55 -5.685 6.232 -1.952 1.00 0.14 C ATOM 804 O ALA A 55 -4.920 7.077 -1.494 1.00 0.18 O ATOM 805 CB ALA A 55 -5.182 5.795 -4.354 1.00 0.15 C ATOM 0 H ALA A 55 -6.556 3.838 -3.795 1.00 0.13 H new ATOM 0 HA ALA A 55 -4.184 4.903 -2.688 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -4.550 6.683 -4.361 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -4.788 5.064 -5.059 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.196 6.069 -4.644 1.00 0.15 H new ATOM 811 N ALA A 56 -6.963 6.152 -1.600 1.00 0.12 N ATOM 812 CA ALA A 56 -7.541 7.052 -0.610 1.00 0.13 C ATOM 813 C ALA A 56 -7.143 6.629 0.804 1.00 0.13 C ATOM 814 O ALA A 56 -7.398 7.341 1.774 1.00 0.20 O ATOM 815 CB ALA A 56 -9.058 7.085 -0.749 1.00 0.16 C ATOM 0 H ALA A 56 -7.619 5.473 -1.986 1.00 0.12 H new ATOM 0 HA ALA A 56 -7.152 8.055 -0.788 1.00 0.13 H new ATOM 0 HB1 ALA A 56 -9.477 7.761 -0.004 1.00 0.16 H new ATOM 0 HB2 ALA A 56 -9.324 7.435 -1.746 1.00 0.16 H new ATOM 0 HB3 ALA A 56 -9.459 6.083 -0.596 1.00 0.16 H new ATOM 821 N TYR A 57 -6.503 5.473 0.910 1.00 0.10 N ATOM 822 CA TYR A 57 -6.130 4.920 2.208 1.00 0.10 C ATOM 823 C TYR A 57 -4.643 5.088 2.464 1.00 0.12 C ATOM 824 O TYR A 57 -4.142 4.733 3.531 1.00 0.15 O ATOM 825 CB TYR A 57 -6.485 3.435 2.295 1.00 0.10 C ATOM 826 CG TYR A 57 -7.932 3.146 2.628 1.00 0.10 C ATOM 827 CD1 TYR A 57 -8.951 3.715 1.878 1.00 0.12 C ATOM 828 CD2 TYR A 57 -8.280 2.324 3.693 1.00 0.12 C ATOM 829 CE1 TYR A 57 -10.276 3.476 2.178 1.00 0.16 C ATOM 830 CE2 TYR A 57 -9.604 2.082 4.002 1.00 0.15 C ATOM 831 CZ TYR A 57 -10.581 2.572 3.241 1.00 0.17 C ATOM 832 OH TYR A 57 -11.921 2.425 3.544 1.00 0.22 O ATOM 0 H TYR A 57 -6.230 4.898 0.113 1.00 0.10 H new ATOM 0 HA TYR A 57 -6.691 5.469 2.965 1.00 0.10 H new ATOM 0 HB2 TYR A 57 -6.245 2.962 1.343 1.00 0.10 H new ATOM 0 HB3 TYR A 57 -5.853 2.969 3.051 1.00 0.10 H new ATOM 0 HD1 TYR A 57 -8.703 4.356 1.045 1.00 0.12 H new ATOM 0 HD2 TYR A 57 -7.503 1.867 4.288 1.00 0.12 H new ATOM 0 HE1 TYR A 57 -11.065 3.961 1.622 1.00 0.16 H new ATOM 0 HE2 TYR A 57 -9.850 1.489 4.870 1.00 0.15 H new ATOM 0 HH TYR A 57 -12.022 1.787 4.281 1.00 0.22 H new ATOM 841 N VAL A 58 -3.945 5.633 1.487 1.00 0.15 N ATOM 842 CA VAL A 58 -2.503 5.737 1.553 1.00 0.17 C ATOM 843 C VAL A 58 -2.051 7.100 1.023 1.00 0.23 C ATOM 844 O VAL A 58 -2.659 7.649 0.106 1.00 0.30 O ATOM 845 CB VAL A 58 -1.859 4.571 0.757 1.00 0.19 C ATOM 846 CG1 VAL A 58 -0.949 5.064 -0.348 1.00 0.26 C ATOM 847 CG2 VAL A 58 -1.115 3.624 1.684 1.00 0.19 C ATOM 0 H VAL A 58 -4.357 6.012 0.634 1.00 0.15 H new ATOM 0 HA VAL A 58 -2.175 5.660 2.590 1.00 0.17 H new ATOM 0 HB VAL A 58 -2.674 4.024 0.283 1.00 0.19 H new ATOM 0 HG11 VAL A 58 -0.523 4.211 -0.876 1.00 0.26 H new ATOM 0 HG12 VAL A 58 -1.522 5.673 -1.047 1.00 0.26 H new ATOM 0 HG13 VAL A 58 -0.146 5.663 0.082 1.00 0.26 H new ATOM 0 HG21 VAL A 58 -0.673 2.816 1.101 1.00 0.19 H new ATOM 0 HG22 VAL A 58 -0.327 4.169 2.204 1.00 0.19 H new ATOM 0 HG23 VAL A 58 -1.810 3.207 2.413 1.00 0.19 H new ATOM 857 N LYS A 59 -1.011 7.661 1.626 1.00 0.23 N ATOM 858 CA LYS A 59 -0.518 8.967 1.211 1.00 0.29 C ATOM 859 C LYS A 59 1.003 8.970 1.127 1.00 0.22 C ATOM 860 O LYS A 59 1.676 8.403 1.990 1.00 0.19 O ATOM 861 CB LYS A 59 -0.980 10.053 2.189 1.00 0.40 C ATOM 862 CG LYS A 59 -0.711 11.477 1.709 1.00 0.59 C ATOM 863 CD LYS A 59 -0.828 12.478 2.843 1.00 0.75 C ATOM 864 CE LYS A 59 0.362 12.394 3.782 1.00 0.83 C ATOM 865 NZ LYS A 59 0.196 13.280 4.961 1.00 1.14 N ATOM 0 H LYS A 59 -0.496 7.236 2.398 1.00 0.23 H new ATOM 0 HA LYS A 59 -0.926 9.179 0.223 1.00 0.29 H new ATOM 0 HB2 LYS A 59 -2.049 9.936 2.367 1.00 0.40 H new ATOM 0 HB3 LYS A 59 -0.480 9.903 3.146 1.00 0.40 H new ATOM 0 HG2 LYS A 59 0.287 11.533 1.274 1.00 0.59 H new ATOM 0 HG3 LYS A 59 -1.417 11.735 0.920 1.00 0.59 H new ATOM 0 HD2 LYS A 59 -0.900 13.486 2.434 1.00 0.75 H new ATOM 0 HD3 LYS A 59 -1.747 12.293 3.400 1.00 0.75 H new ATOM 0 HE2 LYS A 59 0.490 11.364 4.116 1.00 0.83 H new ATOM 0 HE3 LYS A 59 1.269 12.670 3.245 1.00 0.83 H new ATOM 0 HZ1 LYS A 59 1.028 13.195 5.579 1.00 1.14 H new ATOM 0 HZ2 LYS A 59 0.099 14.266 4.644 1.00 1.14 H new ATOM 0 HZ3 LYS A 59 -0.656 13.001 5.488 1.00 1.14 H new ATOM 875 N LYS A 60 1.523 9.593 0.072 1.00 0.29 N ATOM 876 CA LYS A 60 2.968 9.789 -0.103 1.00 0.28 C ATOM 877 C LYS A 60 3.610 10.345 1.169 1.00 0.28 C ATOM 878 O LYS A 60 3.115 11.311 1.749 1.00 0.32 O ATOM 879 CB LYS A 60 3.248 10.776 -1.252 1.00 0.35 C ATOM 880 CG LYS A 60 3.608 10.162 -2.604 1.00 0.65 C ATOM 881 CD LYS A 60 2.530 9.243 -3.152 1.00 0.52 C ATOM 882 CE LYS A 60 2.436 9.357 -4.680 1.00 1.02 C ATOM 883 NZ LYS A 60 3.748 9.128 -5.344 1.00 1.62 N ATOM 0 H LYS A 60 0.960 9.977 -0.687 1.00 0.29 H new ATOM 0 HA LYS A 60 3.396 8.813 -0.333 1.00 0.28 H new ATOM 0 HB2 LYS A 60 2.367 11.403 -1.386 1.00 0.35 H new ATOM 0 HB3 LYS A 60 4.063 11.432 -0.947 1.00 0.35 H new ATOM 0 HG2 LYS A 60 3.793 10.962 -3.321 1.00 0.65 H new ATOM 0 HG3 LYS A 60 4.538 9.602 -2.505 1.00 0.65 H new ATOM 0 HD2 LYS A 60 2.749 8.212 -2.873 1.00 0.52 H new ATOM 0 HD3 LYS A 60 1.569 9.497 -2.705 1.00 0.52 H new ATOM 0 HE2 LYS A 60 1.711 8.633 -5.052 1.00 1.02 H new ATOM 0 HE3 LYS A 60 2.064 10.346 -4.946 1.00 1.02 H new ATOM 0 HZ1 LYS A 60 3.596 8.929 -6.353 1.00 1.62 H new ATOM 0 HZ2 LYS A 60 4.341 9.977 -5.244 1.00 1.62 H new ATOM 0 HZ3 LYS A 60 4.226 8.318 -4.899 1.00 1.62 H new ATOM 893 N LEU A 61 4.708 9.733 1.600 1.00 0.32 N ATOM 894 CA LEU A 61 5.472 10.245 2.738 1.00 0.41 C ATOM 895 C LEU A 61 6.669 11.055 2.263 1.00 0.65 C ATOM 896 O LEU A 61 7.436 11.589 3.069 1.00 0.95 O ATOM 897 CB LEU A 61 5.954 9.104 3.640 1.00 0.39 C ATOM 898 CG LEU A 61 4.869 8.347 4.413 1.00 0.37 C ATOM 899 CD1 LEU A 61 5.475 7.146 5.123 1.00 0.50 C ATOM 900 CD2 LEU A 61 4.178 9.256 5.423 1.00 0.46 C ATOM 0 H LEU A 61 5.090 8.885 1.182 1.00 0.32 H new ATOM 0 HA LEU A 61 4.808 10.890 3.313 1.00 0.41 H new ATOM 0 HB2 LEU A 61 6.499 8.388 3.025 1.00 0.39 H new ATOM 0 HB3 LEU A 61 6.665 9.512 4.359 1.00 0.39 H new ATOM 0 HG LEU A 61 4.122 8.003 3.698 1.00 0.37 H new ATOM 0 HD11 LEU A 61 4.696 6.615 5.669 1.00 0.50 H new ATOM 0 HD12 LEU A 61 5.923 6.477 4.388 1.00 0.50 H new ATOM 0 HD13 LEU A 61 6.241 7.484 5.821 1.00 0.50 H new ATOM 0 HD21 LEU A 61 3.413 8.692 5.957 1.00 0.46 H new ATOM 0 HD22 LEU A 61 4.912 9.634 6.134 1.00 0.46 H new ATOM 0 HD23 LEU A 61 3.714 10.093 4.901 1.00 0.46 H new ATOM 911 N ASP A 62 6.833 11.142 0.955 1.00 0.65 N ATOM 912 CA ASP A 62 7.937 11.888 0.374 1.00 0.91 C ATOM 913 C ASP A 62 7.413 12.894 -0.642 1.00 1.30 C ATOM 914 O ASP A 62 7.318 12.552 -1.837 1.00 1.77 O ATOM 915 CB ASP A 62 8.935 10.926 -0.278 1.00 1.59 C ATOM 916 CG ASP A 62 10.113 11.634 -0.923 1.00 2.26 C ATOM 917 OD1 ASP A 62 10.570 12.651 -0.360 1.00 2.71 O ATOM 918 OD2 ASP A 62 10.587 11.182 -1.987 1.00 2.89 O ATOM 919 OXT ASP A 62 7.065 14.019 -0.228 1.00 2.09 O ATOM 0 H ASP A 62 6.214 10.704 0.273 1.00 0.65 H new ATOM 0 HA ASP A 62 8.452 12.435 1.163 1.00 0.91 H new ATOM 0 HB2 ASP A 62 9.305 10.231 0.476 1.00 1.59 H new ATOM 0 HB3 ASP A 62 8.418 10.333 -1.032 1.00 1.59 H new