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= -0.0508 K(o=0.69,f=-0.29) USER MOD Set 1.2: A 24 THR OG1 : rot 90:sc= 0.745 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 77:sc= 0.225 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -4:sc= 1.16 USER MOD Single : A 25 MET CE :methyl -155:sc= 0 (180deg=-0.812) USER MOD Single : A 26 LYS NZ :NH3+ 167:sc= -0.0535 (180deg=-0.302) USER MOD Single : A 27 LYS NZ :NH3+ -176:sc= 1.25 (180deg=1.15) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -1.57! C(o=-1.6!,f=-7.3!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -35:sc= 0.18 USER MOD Single : A 38 ASN : amide:sc= 0.111 K(o=0.11,f=-12!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -176:sc= -0.196 (180deg=-0.211) USER MOD Single : A 47 ASN : amide:sc= 0.11 K(o=0.11,f=-3.9!) USER MOD Single : A 50 GLN : amide:sc= -0.848 K(o=-0.85,f=0.29) 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+ -179:sc= 1.14 (180deg=1.14) USER MOD ----------------------------------------------------------------- ATOM 81 N GLU A 7 9.921 5.063 -3.454 1.00 0.56 N ATOM 82 CA GLU A 7 8.838 5.959 -3.052 1.00 0.49 C ATOM 83 C GLU A 7 7.943 5.291 -2.007 1.00 0.37 C ATOM 84 O GLU A 7 7.310 4.267 -2.281 1.00 0.49 O ATOM 85 CB GLU A 7 8.022 6.359 -4.285 1.00 0.62 C ATOM 86 CG GLU A 7 7.138 7.577 -4.075 1.00 1.05 C ATOM 87 CD GLU A 7 6.417 7.992 -5.339 1.00 1.82 C ATOM 88 OE1 GLU A 7 7.053 8.585 -6.229 1.00 2.52 O ATOM 89 OE2 GLU A 7 5.206 7.718 -5.454 1.00 2.28 O ATOM 0 HA GLU A 7 9.266 6.854 -2.601 1.00 0.49 H new ATOM 0 HB2 GLU A 7 8.705 6.557 -5.111 1.00 0.62 H new ATOM 0 HB3 GLU A 7 7.397 5.517 -4.583 1.00 0.62 H new ATOM 0 HG2 GLU A 7 6.406 7.361 -3.297 1.00 1.05 H new ATOM 0 HG3 GLU A 7 7.747 8.407 -3.718 1.00 1.05 H new ATOM 94 N LEU A 8 7.904 5.856 -0.805 1.00 0.29 N ATOM 95 CA LEU A 8 7.137 5.264 0.282 1.00 0.21 C ATOM 96 C LEU A 8 5.818 5.986 0.516 1.00 0.19 C ATOM 97 O LEU A 8 5.622 7.131 0.095 1.00 0.25 O ATOM 98 CB LEU A 8 7.958 5.257 1.573 1.00 0.23 C ATOM 99 CG LEU A 8 9.190 4.353 1.543 1.00 0.28 C ATOM 100 CD1 LEU A 8 10.004 4.489 2.821 1.00 0.37 C ATOM 101 CD2 LEU A 8 8.784 2.905 1.327 1.00 0.28 C ATOM 0 H LEU A 8 8.392 6.718 -0.561 1.00 0.29 H new ATOM 0 HA LEU A 8 6.907 4.240 -0.011 1.00 0.21 H new ATOM 0 HB2 LEU A 8 8.278 6.276 1.789 1.00 0.23 H new ATOM 0 HB3 LEU A 8 7.314 4.943 2.395 1.00 0.23 H new ATOM 0 HG LEU A 8 9.816 4.670 0.709 1.00 0.28 H new ATOM 0 HD11 LEU A 8 10.874 3.834 2.770 1.00 0.37 H new ATOM 0 HD12 LEU A 8 10.334 5.522 2.934 1.00 0.37 H new ATOM 0 HD13 LEU A 8 9.389 4.209 3.676 1.00 0.37 H new ATOM 0 HD21 LEU A 8 9.674 2.276 1.308 1.00 0.28 H new ATOM 0 HD22 LEU A 8 8.131 2.585 2.139 1.00 0.28 H new ATOM 0 HD23 LEU A 8 8.255 2.813 0.378 1.00 0.28 H new ATOM 112 N VAL A 9 4.923 5.290 1.197 1.00 0.14 N ATOM 113 CA VAL A 9 3.613 5.819 1.551 1.00 0.13 C ATOM 114 C VAL A 9 3.247 5.439 2.978 1.00 0.12 C ATOM 115 O VAL A 9 3.804 4.498 3.548 1.00 0.14 O ATOM 116 CB VAL A 9 2.500 5.314 0.611 1.00 0.14 C ATOM 117 CG1 VAL A 9 2.483 6.117 -0.668 1.00 0.16 C ATOM 118 CG2 VAL A 9 2.663 3.837 0.307 1.00 0.18 C ATOM 0 H VAL A 9 5.084 4.337 1.522 1.00 0.14 H new ATOM 0 HA VAL A 9 3.686 6.902 1.453 1.00 0.13 H new ATOM 0 HB VAL A 9 1.546 5.448 1.121 1.00 0.14 H new ATOM 0 HG11 VAL A 9 1.691 5.747 -1.320 1.00 0.16 H new ATOM 0 HG12 VAL A 9 2.301 7.166 -0.436 1.00 0.16 H new ATOM 0 HG13 VAL A 9 3.444 6.018 -1.173 1.00 0.16 H new ATOM 0 HG21 VAL A 9 1.863 3.512 -0.358 1.00 0.18 H new ATOM 0 HG22 VAL A 9 3.626 3.669 -0.175 1.00 0.18 H new ATOM 0 HG23 VAL A 9 2.617 3.267 1.235 1.00 0.18 H new ATOM 128 N LEU A 10 2.304 6.171 3.540 1.00 0.13 N ATOM 129 CA LEU A 10 1.824 5.921 4.891 1.00 0.14 C ATOM 130 C LEU A 10 0.407 5.371 4.844 1.00 0.12 C ATOM 131 O LEU A 10 -0.424 5.876 4.092 1.00 0.14 O ATOM 132 CB LEU A 10 1.836 7.220 5.701 1.00 0.19 C ATOM 133 CG LEU A 10 1.293 7.102 7.123 1.00 0.25 C ATOM 134 CD1 LEU A 10 2.328 6.471 8.039 1.00 0.57 C ATOM 135 CD2 LEU A 10 0.860 8.461 7.643 1.00 0.59 C ATOM 0 H LEU A 10 1.848 6.956 3.075 1.00 0.13 H new ATOM 0 HA LEU A 10 2.481 5.193 5.367 1.00 0.14 H new ATOM 0 HB2 LEU A 10 2.860 7.590 5.749 1.00 0.19 H new ATOM 0 HB3 LEU A 10 1.251 7.969 5.166 1.00 0.19 H new ATOM 0 HG LEU A 10 0.417 6.453 7.107 1.00 0.25 H new ATOM 0 HD11 LEU A 10 1.923 6.395 9.048 1.00 0.57 H new ATOM 0 HD12 LEU A 10 2.579 5.475 7.673 1.00 0.57 H new ATOM 0 HD13 LEU A 10 3.226 7.089 8.054 1.00 0.57 H new ATOM 0 HD21 LEU A 10 0.476 8.357 8.658 1.00 0.59 H new ATOM 0 HD22 LEU A 10 1.714 9.138 7.646 1.00 0.59 H new ATOM 0 HD23 LEU A 10 0.079 8.865 6.999 1.00 0.59 H new ATOM 146 N ALA A 11 0.132 4.344 5.634 1.00 0.13 N ATOM 147 CA ALA A 11 -1.211 3.787 5.698 1.00 0.13 C ATOM 148 C ALA A 11 -2.042 4.529 6.741 1.00 0.12 C ATOM 149 O ALA A 11 -1.709 4.517 7.928 1.00 0.15 O ATOM 150 CB ALA A 11 -1.162 2.301 6.019 1.00 0.16 C ATOM 0 H ALA A 11 0.815 3.882 6.235 1.00 0.13 H new ATOM 0 HA ALA A 11 -1.682 3.911 4.723 1.00 0.13 H new ATOM 0 HB1 ALA A 11 -2.176 1.904 6.062 1.00 0.16 H new ATOM 0 HB2 ALA A 11 -0.601 1.780 5.243 1.00 0.16 H new ATOM 0 HB3 ALA A 11 -0.673 2.153 6.982 1.00 0.16 H new ATOM 156 N LEU A 12 -3.103 5.190 6.289 1.00 0.12 N ATOM 157 CA LEU A 12 -3.964 5.975 7.172 1.00 0.14 C ATOM 158 C LEU A 12 -4.999 5.116 7.880 1.00 0.15 C ATOM 159 O LEU A 12 -5.346 5.375 9.032 1.00 0.21 O ATOM 160 CB LEU A 12 -4.692 7.070 6.391 1.00 0.17 C ATOM 161 CG LEU A 12 -3.829 8.248 5.951 1.00 0.22 C ATOM 162 CD1 LEU A 12 -2.780 7.803 4.958 1.00 0.51 C ATOM 163 CD2 LEU A 12 -4.698 9.349 5.359 1.00 0.56 C ATOM 0 H LEU A 12 -3.390 5.198 5.310 1.00 0.12 H new ATOM 0 HA LEU A 12 -3.309 6.420 7.921 1.00 0.14 H new ATOM 0 HB2 LEU A 12 -5.143 6.622 5.506 1.00 0.17 H new ATOM 0 HB3 LEU A 12 -5.508 7.450 7.006 1.00 0.17 H new ATOM 0 HG LEU A 12 -3.317 8.646 6.827 1.00 0.22 H new ATOM 0 HD11 LEU A 12 -2.176 8.660 4.658 1.00 0.51 H new ATOM 0 HD12 LEU A 12 -2.139 7.051 5.418 1.00 0.51 H new ATOM 0 HD13 LEU A 12 -3.267 7.377 4.081 1.00 0.51 H new ATOM 0 HD21 LEU A 12 -4.068 10.183 5.050 1.00 0.56 H new ATOM 0 HD22 LEU A 12 -5.238 8.962 4.495 1.00 0.56 H new ATOM 0 HD23 LEU A 12 -5.412 9.692 6.108 1.00 0.56 H new ATOM 174 N TYR A 13 -5.511 4.112 7.187 1.00 0.13 N ATOM 175 CA TYR A 13 -6.571 3.281 7.740 1.00 0.14 C ATOM 176 C TYR A 13 -6.229 1.810 7.579 1.00 0.16 C ATOM 177 O TYR A 13 -5.309 1.452 6.842 1.00 0.20 O ATOM 178 CB TYR A 13 -7.910 3.550 7.040 1.00 0.15 C ATOM 179 CG TYR A 13 -8.172 5.000 6.698 1.00 0.14 C ATOM 180 CD1 TYR A 13 -8.606 5.883 7.676 1.00 0.19 C ATOM 181 CD2 TYR A 13 -7.987 5.486 5.411 1.00 0.14 C ATOM 182 CE1 TYR A 13 -8.847 7.211 7.388 1.00 0.22 C ATOM 183 CE2 TYR A 13 -8.225 6.814 5.111 1.00 0.16 C ATOM 184 CZ TYR A 13 -8.651 7.658 6.037 1.00 0.20 C ATOM 185 OH TYR A 13 -8.892 8.997 5.808 1.00 0.25 O ATOM 0 H TYR A 13 -5.213 3.853 6.247 1.00 0.13 H new ATOM 0 HA TYR A 13 -6.662 3.531 8.797 1.00 0.14 H new ATOM 0 HB2 TYR A 13 -7.947 2.963 6.122 1.00 0.15 H new ATOM 0 HB3 TYR A 13 -8.716 3.192 7.680 1.00 0.15 H new ATOM 0 HD1 TYR A 13 -8.758 5.524 8.683 1.00 0.19 H new ATOM 0 HD2 TYR A 13 -7.652 4.816 4.633 1.00 0.14 H new ATOM 0 HE1 TYR A 13 -9.174 7.895 8.157 1.00 0.22 H new ATOM 0 HE2 TYR A 13 -8.061 7.169 4.104 1.00 0.16 H new ATOM 0 HH TYR A 13 -8.730 9.202 4.863 1.00 0.25 H new ATOM 194 N ASP A 14 -6.975 0.970 8.273 1.00 0.17 N ATOM 195 CA ASP A 14 -6.862 -0.468 8.113 1.00 0.21 C ATOM 196 C ASP A 14 -7.622 -0.889 6.874 1.00 0.22 C ATOM 197 O ASP A 14 -8.775 -0.499 6.681 1.00 0.38 O ATOM 198 CB ASP A 14 -7.441 -1.218 9.318 1.00 0.30 C ATOM 199 CG ASP A 14 -6.763 -0.879 10.626 1.00 1.23 C ATOM 200 OD1 ASP A 14 -5.608 -1.315 10.829 1.00 1.92 O ATOM 201 OD2 ASP A 14 -7.364 -0.160 11.450 1.00 1.78 O ATOM 0 H ASP A 14 -7.671 1.262 8.959 1.00 0.17 H new ATOM 0 HA ASP A 14 -5.804 -0.715 8.027 1.00 0.21 H new ATOM 0 HB2 ASP A 14 -8.504 -0.991 9.400 1.00 0.30 H new ATOM 0 HB3 ASP A 14 -7.357 -2.290 9.142 1.00 0.30 H new ATOM 205 N TYR A 15 -6.983 -1.663 6.033 1.00 0.22 N ATOM 206 CA TYR A 15 -7.646 -2.191 4.859 1.00 0.20 C ATOM 207 C TYR A 15 -7.556 -3.705 4.847 1.00 0.22 C ATOM 208 O TYR A 15 -6.509 -4.272 5.156 1.00 0.29 O ATOM 209 CB TYR A 15 -7.053 -1.616 3.574 1.00 0.23 C ATOM 210 CG TYR A 15 -7.684 -2.199 2.330 1.00 0.20 C ATOM 211 CD1 TYR A 15 -9.009 -1.931 2.023 1.00 0.23 C ATOM 212 CD2 TYR A 15 -6.967 -3.034 1.484 1.00 0.23 C ATOM 213 CE1 TYR A 15 -9.603 -2.475 0.901 1.00 0.29 C ATOM 214 CE2 TYR A 15 -7.554 -3.583 0.361 1.00 0.27 C ATOM 215 CZ TYR A 15 -8.872 -3.300 0.071 1.00 0.29 C ATOM 216 OH TYR A 15 -9.460 -3.847 -1.047 1.00 0.37 O ATOM 0 H TYR A 15 -6.008 -1.943 6.135 1.00 0.22 H new ATOM 0 HA TYR A 15 -8.694 -1.893 4.903 1.00 0.20 H new ATOM 0 HB2 TYR A 15 -7.184 -0.534 3.570 1.00 0.23 H new ATOM 0 HB3 TYR A 15 -5.980 -1.807 3.556 1.00 0.23 H new ATOM 0 HD1 TYR A 15 -9.585 -1.287 2.671 1.00 0.23 H new ATOM 0 HD2 TYR A 15 -5.934 -3.258 1.707 1.00 0.23 H new ATOM 0 HE1 TYR A 15 -10.636 -2.255 0.674 1.00 0.29 H new ATOM 0 HE2 TYR A 15 -6.983 -4.231 -0.287 1.00 0.27 H new ATOM 0 HH TYR A 15 -9.524 -3.166 -1.749 1.00 0.37 H new ATOM 225 N GLN A 16 -8.655 -4.346 4.486 1.00 0.21 N ATOM 226 CA GLN A 16 -8.729 -5.796 4.453 1.00 0.27 C ATOM 227 C GLN A 16 -8.811 -6.273 3.010 1.00 0.25 C ATOM 228 O GLN A 16 -9.677 -5.827 2.252 1.00 0.27 O ATOM 229 CB GLN A 16 -9.954 -6.270 5.243 1.00 0.40 C ATOM 230 CG GLN A 16 -10.061 -7.778 5.374 1.00 0.73 C ATOM 231 CD GLN A 16 -8.945 -8.373 6.204 1.00 0.69 C ATOM 232 OE1 GLN A 16 -8.425 -7.732 7.119 1.00 1.44 O ATOM 233 NE2 GLN A 16 -8.569 -9.600 5.893 1.00 1.35 N ATOM 0 H GLN A 16 -9.518 -3.878 4.209 1.00 0.21 H new ATOM 0 HA GLN A 16 -7.833 -6.216 4.911 1.00 0.27 H new ATOM 0 HB2 GLN A 16 -9.922 -5.831 6.240 1.00 0.40 H new ATOM 0 HB3 GLN A 16 -10.854 -5.893 4.757 1.00 0.40 H new ATOM 0 HG2 GLN A 16 -11.020 -8.032 5.826 1.00 0.73 H new ATOM 0 HG3 GLN A 16 -10.048 -8.227 4.381 1.00 0.73 H new ATOM 0 HE21 GLN A 16 -9.027 -10.095 5.128 1.00 1.35 H new ATOM 0 HE22 GLN A 16 -7.821 -10.053 6.418 1.00 1.35 H new ATOM 240 N GLU A 17 -7.900 -7.159 2.637 1.00 0.24 N ATOM 241 CA GLU A 17 -7.832 -7.678 1.278 1.00 0.25 C ATOM 242 C GLU A 17 -9.099 -8.454 0.918 1.00 0.30 C ATOM 243 O GLU A 17 -9.680 -9.147 1.755 1.00 0.36 O ATOM 244 CB GLU A 17 -6.601 -8.575 1.138 1.00 0.28 C ATOM 245 CG GLU A 17 -6.641 -9.800 2.037 1.00 0.35 C ATOM 246 CD GLU A 17 -5.289 -10.458 2.196 1.00 0.73 C ATOM 247 OE1 GLU A 17 -4.413 -9.878 2.871 1.00 1.23 O ATOM 248 OE2 GLU A 17 -5.088 -11.546 1.612 1.00 0.86 O ATOM 0 H GLU A 17 -7.190 -7.537 3.264 1.00 0.24 H new ATOM 0 HA GLU A 17 -7.752 -6.838 0.588 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -6.512 -8.898 0.101 1.00 0.28 H new ATOM 0 HB3 GLU A 17 -5.709 -7.993 1.369 1.00 0.28 H new ATOM 0 HG2 GLU A 17 -7.017 -9.512 3.019 1.00 0.35 H new ATOM 0 HG3 GLU A 17 -7.345 -10.523 1.626 1.00 0.35 H new ATOM 253 N LYS A 18 -9.533 -8.322 -0.327 1.00 0.41 N ATOM 254 CA LYS A 18 -10.704 -9.040 -0.802 1.00 0.51 C ATOM 255 C LYS A 18 -10.265 -10.331 -1.478 1.00 0.55 C ATOM 256 O LYS A 18 -10.883 -11.383 -1.320 1.00 0.68 O ATOM 257 CB LYS A 18 -11.503 -8.175 -1.780 1.00 0.64 C ATOM 258 CG LYS A 18 -12.035 -6.886 -1.162 1.00 0.96 C ATOM 259 CD LYS A 18 -12.768 -6.040 -2.188 1.00 1.03 C ATOM 260 CE LYS A 18 -11.828 -5.529 -3.268 1.00 1.00 C ATOM 261 NZ LYS A 18 -12.546 -4.725 -4.289 1.00 1.48 N ATOM 0 H LYS A 18 -9.091 -7.724 -1.025 1.00 0.41 H new ATOM 0 HA LYS A 18 -11.346 -9.277 0.047 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -10.870 -7.925 -2.632 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -12.341 -8.756 -2.165 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -12.708 -7.126 -0.339 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -11.208 -6.314 -0.741 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -13.562 -6.630 -2.646 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -13.244 -5.195 -1.690 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -11.046 -4.922 -2.812 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.336 -6.373 -3.751 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.871 -4.395 -5.008 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 -13.276 -5.311 -4.742 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 -12.995 -3.905 -3.833 1.00 1.48 H new ATOM 271 N SER A 19 -9.185 -10.224 -2.230 1.00 0.60 N ATOM 272 CA SER A 19 -8.550 -11.363 -2.859 1.00 0.70 C ATOM 273 C SER A 19 -7.039 -11.221 -2.698 1.00 0.63 C ATOM 274 O SER A 19 -6.574 -10.163 -2.276 1.00 0.52 O ATOM 275 CB SER A 19 -8.955 -11.428 -4.340 1.00 0.85 C ATOM 276 OG SER A 19 -8.676 -10.211 -5.018 1.00 1.32 O ATOM 0 H SER A 19 -8.722 -9.336 -2.422 1.00 0.60 H new ATOM 0 HA SER A 19 -8.870 -12.293 -2.388 1.00 0.70 H new ATOM 0 HB2 SER A 19 -8.423 -12.245 -4.827 1.00 0.85 H new ATOM 0 HB3 SER A 19 -10.019 -11.651 -4.416 1.00 0.85 H new ATOM 0 HG SER A 19 -8.332 -9.552 -4.379 1.00 1.32 H new ATOM 281 N PRO A 20 -6.247 -12.265 -3.022 1.00 0.75 N ATOM 282 CA PRO A 20 -4.777 -12.224 -2.902 1.00 0.76 C ATOM 283 C PRO A 20 -4.124 -11.094 -3.708 1.00 0.63 C ATOM 284 O PRO A 20 -2.935 -10.818 -3.548 1.00 0.67 O ATOM 285 CB PRO A 20 -4.348 -13.587 -3.456 1.00 0.95 C ATOM 286 CG PRO A 20 -5.525 -14.460 -3.222 1.00 1.06 C ATOM 287 CD PRO A 20 -6.706 -13.583 -3.499 1.00 0.94 C ATOM 0 HA PRO A 20 -4.468 -12.032 -1.874 1.00 0.76 H new ATOM 0 HB2 PRO A 20 -4.101 -13.527 -4.516 1.00 0.95 H new ATOM 0 HB3 PRO A 20 -3.463 -13.965 -2.944 1.00 0.95 H new ATOM 0 HG2 PRO A 20 -5.512 -15.328 -3.881 1.00 1.06 H new ATOM 0 HG3 PRO A 20 -5.542 -14.837 -2.199 1.00 1.06 H new ATOM 0 HD2 PRO A 20 -6.958 -13.565 -4.559 1.00 0.94 H new ATOM 0 HD3 PRO A 20 -7.595 -13.920 -2.966 1.00 0.94 H new ATOM 292 N ALA A 21 -4.896 -10.455 -4.581 1.00 0.54 N ATOM 293 CA ALA A 21 -4.396 -9.326 -5.357 1.00 0.43 C ATOM 294 C ALA A 21 -4.321 -8.073 -4.492 1.00 0.29 C ATOM 295 O ALA A 21 -3.520 -7.175 -4.747 1.00 0.25 O ATOM 296 CB ALA A 21 -5.274 -9.082 -6.571 1.00 0.47 C ATOM 0 H ALA A 21 -5.868 -10.699 -4.769 1.00 0.54 H new ATOM 0 HA ALA A 21 -3.391 -9.566 -5.703 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -4.885 -8.236 -7.137 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -5.277 -9.971 -7.202 1.00 0.47 H new ATOM 0 HB3 ALA A 21 -6.291 -8.864 -6.246 1.00 0.47 H new ATOM 302 N GLU A 22 -5.161 -8.020 -3.470 1.00 0.28 N ATOM 303 CA GLU A 22 -5.124 -6.937 -2.501 1.00 0.22 C ATOM 304 C GLU A 22 -4.344 -7.400 -1.283 1.00 0.20 C ATOM 305 O GLU A 22 -4.182 -8.602 -1.067 1.00 0.25 O ATOM 306 CB GLU A 22 -6.536 -6.504 -2.072 1.00 0.26 C ATOM 307 CG GLU A 22 -7.413 -5.971 -3.198 1.00 0.35 C ATOM 308 CD GLU A 22 -7.989 -7.069 -4.065 1.00 0.92 C ATOM 309 OE1 GLU A 22 -8.566 -8.029 -3.515 1.00 1.41 O ATOM 310 OE2 GLU A 22 -7.847 -6.982 -5.300 1.00 1.28 O ATOM 0 H GLU A 22 -5.881 -8.720 -3.290 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.642 -6.076 -2.965 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -7.038 -7.356 -1.612 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -6.447 -5.735 -1.305 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -8.228 -5.386 -2.771 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -6.827 -5.294 -3.819 1.00 0.35 H new ATOM 315 N VAL A 23 -3.850 -6.466 -0.491 1.00 0.16 N ATOM 316 CA VAL A 23 -3.150 -6.829 0.727 1.00 0.17 C ATOM 317 C VAL A 23 -3.726 -6.118 1.938 1.00 0.16 C ATOM 318 O VAL A 23 -4.100 -4.945 1.876 1.00 0.21 O ATOM 319 CB VAL A 23 -1.632 -6.566 0.643 1.00 0.20 C ATOM 320 CG1 VAL A 23 -0.957 -7.625 -0.206 1.00 0.23 C ATOM 321 CG2 VAL A 23 -1.346 -5.174 0.101 1.00 0.20 C ATOM 0 H VAL A 23 -3.919 -5.463 -0.666 1.00 0.16 H new ATOM 0 HA VAL A 23 -3.297 -7.903 0.843 1.00 0.17 H new ATOM 0 HB VAL A 23 -1.222 -6.620 1.651 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.113 -7.424 -0.255 1.00 0.23 H new ATOM 0 HG12 VAL A 23 -1.122 -8.607 0.238 1.00 0.23 H new ATOM 0 HG13 VAL A 23 -1.376 -7.606 -1.212 1.00 0.23 H new ATOM 0 HG21 VAL A 23 -0.269 -5.017 0.053 1.00 0.20 H new ATOM 0 HG22 VAL A 23 -1.772 -5.078 -0.898 1.00 0.20 H new ATOM 0 HG23 VAL A 23 -1.793 -4.429 0.759 1.00 0.20 H new ATOM 331 N THR A 24 -3.808 -6.851 3.032 1.00 0.18 N ATOM 332 CA THR A 24 -4.289 -6.304 4.282 1.00 0.20 C ATOM 333 C THR A 24 -3.187 -5.505 4.973 1.00 0.25 C ATOM 334 O THR A 24 -2.077 -6.003 5.174 1.00 0.36 O ATOM 335 CB THR A 24 -4.781 -7.429 5.210 1.00 0.26 C ATOM 336 OG1 THR A 24 -5.800 -8.181 4.543 1.00 0.31 O ATOM 337 CG2 THR A 24 -5.326 -6.873 6.517 1.00 0.29 C ATOM 0 H THR A 24 -3.545 -7.835 3.078 1.00 0.18 H new ATOM 0 HA THR A 24 -5.124 -5.638 4.064 1.00 0.20 H new ATOM 0 HB THR A 24 -3.934 -8.073 5.447 1.00 0.26 H new ATOM 0 HG1 THR A 24 -5.389 -8.918 4.045 1.00 0.31 H new ATOM 0 HG21 THR A 24 -5.665 -7.694 7.149 1.00 0.29 H new ATOM 0 HG22 THR A 24 -4.541 -6.319 7.032 1.00 0.29 H new ATOM 0 HG23 THR A 24 -6.163 -6.207 6.308 1.00 0.29 H new ATOM 345 N MET A 25 -3.495 -4.265 5.325 1.00 0.24 N ATOM 346 CA MET A 25 -2.525 -3.395 5.968 1.00 0.28 C ATOM 347 C MET A 25 -3.154 -2.684 7.155 1.00 0.21 C ATOM 348 O MET A 25 -4.378 -2.545 7.234 1.00 0.28 O ATOM 349 CB MET A 25 -1.960 -2.373 4.973 1.00 0.37 C ATOM 350 CG MET A 25 -2.994 -1.397 4.423 1.00 0.38 C ATOM 351 SD MET A 25 -2.254 -0.117 3.387 1.00 0.60 S ATOM 352 CE MET A 25 -3.663 0.943 3.068 1.00 1.10 C ATOM 0 H MET A 25 -4.410 -3.840 5.175 1.00 0.24 H new ATOM 0 HA MET A 25 -1.702 -4.013 6.326 1.00 0.28 H new ATOM 0 HB2 MET A 25 -1.167 -1.807 5.462 1.00 0.37 H new ATOM 0 HB3 MET A 25 -1.503 -2.908 4.140 1.00 0.37 H new ATOM 0 HG2 MET A 25 -3.735 -1.947 3.842 1.00 0.38 H new ATOM 0 HG3 MET A 25 -3.523 -0.928 5.252 1.00 0.38 H new ATOM 0 HE1 MET A 25 -3.505 1.488 2.137 1.00 1.10 H new ATOM 0 HE2 MET A 25 -4.564 0.335 2.985 1.00 1.10 H new ATOM 0 HE3 MET A 25 -3.778 1.652 3.888 1.00 1.10 H new ATOM 360 N LYS A 26 -2.313 -2.245 8.080 1.00 0.24 N ATOM 361 CA LYS A 26 -2.775 -1.552 9.280 1.00 0.24 C ATOM 362 C LYS A 26 -2.337 -0.099 9.226 1.00 0.14 C ATOM 363 O LYS A 26 -1.316 0.221 8.616 1.00 0.17 O ATOM 364 CB LYS A 26 -2.231 -2.197 10.576 1.00 0.42 C ATOM 365 CG LYS A 26 -2.727 -3.613 10.858 1.00 0.72 C ATOM 366 CD LYS A 26 -2.137 -4.638 9.902 1.00 0.82 C ATOM 367 CE LYS A 26 -2.585 -6.047 10.251 1.00 1.86 C ATOM 368 NZ LYS A 26 -4.066 -6.160 10.303 1.00 2.97 N ATOM 0 H LYS A 26 -1.301 -2.356 8.024 1.00 0.24 H new ATOM 0 HA LYS A 26 -3.862 -1.626 9.302 1.00 0.24 H new ATOM 0 HB2 LYS A 26 -1.142 -2.215 10.524 1.00 0.42 H new ATOM 0 HB3 LYS A 26 -2.500 -1.561 11.419 1.00 0.42 H new ATOM 0 HG2 LYS A 26 -2.472 -3.887 11.882 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -3.814 -3.635 10.784 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -2.439 -4.401 8.882 1.00 0.82 H new ATOM 0 HD3 LYS A 26 -1.049 -4.583 9.934 1.00 0.82 H new ATOM 0 HE2 LYS A 26 -2.193 -6.746 9.512 1.00 1.86 H new ATOM 0 HE3 LYS A 26 -2.165 -6.333 11.215 1.00 1.86 H new ATOM 0 HZ1 LYS A 26 -4.337 -7.164 10.324 1.00 2.97 H new ATOM 0 HZ2 LYS A 26 -4.420 -5.688 11.159 1.00 2.97 H new ATOM 0 HZ3 LYS A 26 -4.478 -5.708 9.462 1.00 2.97 H new ATOM 378 N LYS A 27 -3.102 0.783 9.853 1.00 0.17 N ATOM 379 CA LYS A 27 -2.717 2.184 9.918 1.00 0.21 C ATOM 380 C LYS A 27 -1.456 2.342 10.757 1.00 0.18 C ATOM 381 O LYS A 27 -1.271 1.646 11.761 1.00 0.24 O ATOM 382 CB LYS A 27 -3.833 3.088 10.460 1.00 0.34 C ATOM 383 CG LYS A 27 -4.163 2.862 11.915 1.00 0.76 C ATOM 384 CD LYS A 27 -4.793 1.507 12.097 1.00 1.95 C ATOM 385 CE LYS A 27 -5.242 1.264 13.529 1.00 2.75 C ATOM 386 NZ LYS A 27 -5.901 -0.059 13.679 1.00 3.98 N ATOM 0 H LYS A 27 -3.981 0.557 10.318 1.00 0.17 H new ATOM 0 HA LYS A 27 -2.522 2.506 8.895 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -3.540 4.129 10.323 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -4.733 2.930 9.866 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -3.257 2.935 12.517 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -4.843 3.638 12.267 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -5.650 1.415 11.430 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -4.079 0.736 11.807 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -4.381 1.320 14.195 1.00 2.75 H new ATOM 0 HE3 LYS A 27 -5.932 2.051 13.833 1.00 2.75 H new ATOM 0 HZ1 LYS A 27 -6.254 -0.163 14.652 1.00 3.98 H new ATOM 0 HZ2 LYS A 27 -6.696 -0.128 13.012 1.00 3.98 H new ATOM 0 HZ3 LYS A 27 -5.214 -0.814 13.478 1.00 3.98 H new ATOM 396 N GLY A 28 -0.589 3.248 10.339 1.00 0.21 N ATOM 397 CA GLY A 28 0.678 3.431 11.030 1.00 0.26 C ATOM 398 C GLY A 28 1.800 2.660 10.368 1.00 0.25 C ATOM 399 O GLY A 28 2.955 2.745 10.784 1.00 0.40 O ATOM 0 H GLY A 28 -0.734 3.861 9.537 1.00 0.21 H new ATOM 0 HA2 GLY A 28 0.930 4.491 11.051 1.00 0.26 H new ATOM 0 HA3 GLY A 28 0.577 3.107 12.066 1.00 0.26 H new ATOM 403 N ASP A 29 1.456 1.900 9.336 1.00 0.23 N ATOM 404 CA ASP A 29 2.433 1.093 8.618 1.00 0.24 C ATOM 405 C ASP A 29 2.980 1.878 7.438 1.00 0.20 C ATOM 406 O ASP A 29 2.298 2.754 6.896 1.00 0.20 O ATOM 407 CB ASP A 29 1.798 -0.205 8.117 1.00 0.29 C ATOM 408 CG ASP A 29 2.660 -1.424 8.386 1.00 0.66 C ATOM 409 OD1 ASP A 29 3.522 -1.750 7.543 1.00 1.39 O ATOM 410 OD2 ASP A 29 2.475 -2.066 9.444 1.00 1.08 O ATOM 0 H ASP A 29 0.504 1.826 8.977 1.00 0.23 H new ATOM 0 HA ASP A 29 3.245 0.845 9.302 1.00 0.24 H new ATOM 0 HB2 ASP A 29 0.828 -0.338 8.597 1.00 0.29 H new ATOM 0 HB3 ASP A 29 1.615 -0.124 7.045 1.00 0.29 H new ATOM 414 N ILE A 30 4.204 1.574 7.047 1.00 0.22 N ATOM 415 CA ILE A 30 4.823 2.244 5.915 1.00 0.20 C ATOM 416 C ILE A 30 4.862 1.302 4.719 1.00 0.21 C ATOM 417 O ILE A 30 5.500 0.248 4.755 1.00 0.28 O ATOM 418 CB ILE A 30 6.252 2.763 6.244 1.00 0.27 C ATOM 419 CG1 ILE A 30 6.213 4.056 7.082 1.00 0.31 C ATOM 420 CG2 ILE A 30 7.051 3.006 4.969 1.00 0.32 C ATOM 421 CD1 ILE A 30 5.526 3.925 8.428 1.00 0.28 C ATOM 0 H ILE A 30 4.789 0.869 7.495 1.00 0.22 H new ATOM 0 HA ILE A 30 4.216 3.117 5.675 1.00 0.20 H new ATOM 0 HB ILE A 30 6.742 1.987 6.833 1.00 0.27 H new ATOM 0 HG12 ILE A 30 7.235 4.397 7.244 1.00 0.31 H new ATOM 0 HG13 ILE A 30 5.706 4.830 6.506 1.00 0.31 H new ATOM 0 HG21 ILE A 30 8.046 3.368 5.227 1.00 0.32 H new ATOM 0 HG22 ILE A 30 7.138 2.074 4.411 1.00 0.32 H new ATOM 0 HG23 ILE A 30 6.541 3.750 4.356 1.00 0.32 H new ATOM 0 HD11 ILE A 30 5.549 4.885 8.943 1.00 0.28 H new ATOM 0 HD12 ILE A 30 4.491 3.617 8.280 1.00 0.28 H new ATOM 0 HD13 ILE A 30 6.044 3.178 9.030 1.00 0.28 H new ATOM 432 N LEU A 31 4.154 1.684 3.675 1.00 0.18 N ATOM 433 CA LEU A 31 4.033 0.864 2.483 1.00 0.25 C ATOM 434 C LEU A 31 5.018 1.331 1.422 1.00 0.17 C ATOM 435 O LEU A 31 5.365 2.511 1.362 1.00 0.17 O ATOM 436 CB LEU A 31 2.606 0.934 1.922 1.00 0.40 C ATOM 437 CG LEU A 31 1.559 0.042 2.600 1.00 0.30 C ATOM 438 CD1 LEU A 31 1.869 -1.414 2.336 1.00 0.54 C ATOM 439 CD2 LEU A 31 1.480 0.310 4.096 1.00 0.38 C ATOM 0 H LEU A 31 3.647 2.568 3.627 1.00 0.18 H new ATOM 0 HA LEU A 31 4.257 -0.168 2.755 1.00 0.25 H new ATOM 0 HB2 LEU A 31 2.265 1.968 1.984 1.00 0.40 H new ATOM 0 HB3 LEU A 31 2.642 0.674 0.864 1.00 0.40 H new ATOM 0 HG LEU A 31 0.585 0.281 2.173 1.00 0.30 H new ATOM 0 HD11 LEU A 31 1.120 -2.039 2.822 1.00 0.54 H new ATOM 0 HD12 LEU A 31 1.856 -1.600 1.262 1.00 0.54 H new ATOM 0 HD13 LEU A 31 2.855 -1.654 2.734 1.00 0.54 H new ATOM 0 HD21 LEU A 31 0.728 -0.340 4.543 1.00 0.38 H new ATOM 0 HD22 LEU A 31 2.449 0.111 4.553 1.00 0.38 H new ATOM 0 HD23 LEU A 31 1.206 1.351 4.265 1.00 0.38 H new ATOM 450 N THR A 32 5.472 0.408 0.598 1.00 0.18 N ATOM 451 CA THR A 32 6.340 0.752 -0.516 1.00 0.17 C ATOM 452 C THR A 32 5.539 0.794 -1.806 1.00 0.15 C ATOM 453 O THR A 32 4.873 -0.182 -2.157 1.00 0.23 O ATOM 454 CB THR A 32 7.489 -0.261 -0.669 1.00 0.24 C ATOM 455 OG1 THR A 32 8.200 -0.379 0.566 1.00 0.37 O ATOM 456 CG2 THR A 32 8.446 0.170 -1.774 1.00 0.27 C ATOM 0 H THR A 32 5.256 -0.586 0.677 1.00 0.18 H new ATOM 0 HA THR A 32 6.768 1.733 -0.310 1.00 0.17 H new ATOM 0 HB THR A 32 7.062 -1.228 -0.937 1.00 0.24 H new ATOM 0 HG1 THR A 32 8.929 -1.026 0.463 1.00 0.37 H new ATOM 0 HG21 THR A 32 9.250 -0.560 -1.864 1.00 0.27 H new ATOM 0 HG22 THR A 32 7.906 0.234 -2.719 1.00 0.27 H new ATOM 0 HG23 THR A 32 8.868 1.145 -1.530 1.00 0.27 H new ATOM 464 N LEU A 33 5.595 1.919 -2.504 1.00 0.15 N ATOM 465 CA LEU A 33 4.854 2.070 -3.743 1.00 0.17 C ATOM 466 C LEU A 33 5.539 1.345 -4.883 1.00 0.18 C ATOM 467 O LEU A 33 6.651 1.684 -5.286 1.00 0.26 O ATOM 468 CB LEU A 33 4.658 3.544 -4.099 1.00 0.22 C ATOM 469 CG LEU A 33 3.292 4.116 -3.731 1.00 0.16 C ATOM 470 CD1 LEU A 33 3.198 5.579 -4.110 1.00 0.23 C ATOM 471 CD2 LEU A 33 2.177 3.329 -4.398 1.00 0.23 C ATOM 0 H LEU A 33 6.143 2.735 -2.234 1.00 0.15 H new ATOM 0 HA LEU A 33 3.873 1.622 -3.588 1.00 0.17 H new ATOM 0 HB2 LEU A 33 5.428 4.130 -3.597 1.00 0.22 H new ATOM 0 HB3 LEU A 33 4.811 3.668 -5.171 1.00 0.22 H new ATOM 0 HG LEU A 33 3.177 4.031 -2.650 1.00 0.16 H new ATOM 0 HD11 LEU A 33 2.215 5.963 -3.837 1.00 0.23 H new ATOM 0 HD12 LEU A 33 3.967 6.142 -3.581 1.00 0.23 H new ATOM 0 HD13 LEU A 33 3.344 5.687 -5.185 1.00 0.23 H new ATOM 0 HD21 LEU A 33 1.214 3.756 -4.120 1.00 0.23 H new ATOM 0 HD22 LEU A 33 2.296 3.376 -5.480 1.00 0.23 H new ATOM 0 HD23 LEU A 33 2.220 2.290 -4.073 1.00 0.23 H new ATOM 482 N LEU A 34 4.856 0.337 -5.385 1.00 0.17 N ATOM 483 CA LEU A 34 5.334 -0.443 -6.508 1.00 0.18 C ATOM 484 C LEU A 34 4.819 0.167 -7.804 1.00 0.21 C ATOM 485 O LEU A 34 5.514 0.182 -8.820 1.00 0.27 O ATOM 486 CB LEU A 34 4.839 -1.886 -6.389 1.00 0.18 C ATOM 487 CG LEU A 34 5.088 -2.561 -5.038 1.00 0.18 C ATOM 488 CD1 LEU A 34 4.465 -3.949 -5.021 1.00 0.20 C ATOM 489 CD2 LEU A 34 6.580 -2.631 -4.732 1.00 0.20 C ATOM 0 H LEU A 34 3.951 0.035 -5.025 1.00 0.17 H new ATOM 0 HA LEU A 34 6.424 -0.439 -6.510 1.00 0.18 H new ATOM 0 HB2 LEU A 34 3.768 -1.902 -6.591 1.00 0.18 H new ATOM 0 HB3 LEU A 34 5.319 -2.481 -7.166 1.00 0.18 H new ATOM 0 HG LEU A 34 4.616 -1.961 -4.260 1.00 0.18 H new ATOM 0 HD11 LEU A 34 4.649 -4.419 -4.055 1.00 0.20 H new ATOM 0 HD12 LEU A 34 3.391 -3.868 -5.186 1.00 0.20 H new ATOM 0 HD13 LEU A 34 4.908 -4.556 -5.810 1.00 0.20 H new ATOM 0 HD21 LEU A 34 6.731 -3.115 -3.767 1.00 0.20 H new ATOM 0 HD22 LEU A 34 7.084 -3.206 -5.509 1.00 0.20 H new ATOM 0 HD23 LEU A 34 6.993 -1.623 -4.701 1.00 0.20 H new ATOM 500 N ASN A 35 3.590 0.667 -7.748 1.00 0.24 N ATOM 501 CA ASN A 35 2.960 1.308 -8.893 1.00 0.27 C ATOM 502 C ASN A 35 1.823 2.210 -8.430 1.00 0.22 C ATOM 503 O ASN A 35 0.974 1.793 -7.639 1.00 0.25 O ATOM 504 CB ASN A 35 2.415 0.260 -9.867 1.00 0.35 C ATOM 505 CG ASN A 35 1.933 0.878 -11.162 1.00 0.41 C ATOM 506 OD1 ASN A 35 0.791 1.329 -11.262 1.00 0.53 O ATOM 507 ND2 ASN A 35 2.797 0.898 -12.165 1.00 0.82 N ATOM 0 H ASN A 35 3.006 0.639 -6.912 1.00 0.24 H new ATOM 0 HA ASN A 35 3.713 1.907 -9.404 1.00 0.27 H new ATOM 0 HB2 ASN A 35 3.193 -0.472 -10.083 1.00 0.35 H new ATOM 0 HB3 ASN A 35 1.593 -0.279 -9.396 1.00 0.35 H new ATOM 0 HD21 ASN A 35 2.526 1.298 -13.063 1.00 0.82 H new ATOM 0 HD22 ASN A 35 3.733 0.514 -12.039 1.00 0.82 H new ATOM 513 N SER A 36 1.806 3.441 -8.917 1.00 0.23 N ATOM 514 CA SER A 36 0.785 4.398 -8.533 1.00 0.22 C ATOM 515 C SER A 36 0.250 5.152 -9.751 1.00 0.26 C ATOM 516 O SER A 36 -0.117 6.324 -9.654 1.00 0.31 O ATOM 517 CB SER A 36 1.359 5.376 -7.502 1.00 0.29 C ATOM 518 OG SER A 36 2.612 5.897 -7.924 1.00 0.64 O ATOM 0 H SER A 36 2.492 3.800 -9.582 1.00 0.23 H new ATOM 0 HA SER A 36 -0.050 3.857 -8.088 1.00 0.22 H new ATOM 0 HB2 SER A 36 0.657 6.195 -7.345 1.00 0.29 H new ATOM 0 HB3 SER A 36 1.478 4.869 -6.544 1.00 0.29 H new ATOM 0 HG SER A 36 2.952 6.519 -7.247 1.00 0.64 H new ATOM 523 N THR A 37 0.187 4.480 -10.900 1.00 0.28 N ATOM 524 CA THR A 37 -0.351 5.110 -12.100 1.00 0.35 C ATOM 525 C THR A 37 -1.878 5.084 -12.069 1.00 0.30 C ATOM 526 O THR A 37 -2.541 5.727 -12.886 1.00 0.36 O ATOM 527 CB THR A 37 0.163 4.451 -13.402 1.00 0.44 C ATOM 528 OG1 THR A 37 -0.155 5.291 -14.520 1.00 0.54 O ATOM 529 CG2 THR A 37 -0.454 3.075 -13.622 1.00 0.46 C ATOM 0 H THR A 37 0.497 3.516 -11.023 1.00 0.28 H new ATOM 0 HA THR A 37 0.001 6.142 -12.102 1.00 0.35 H new ATOM 0 HB THR A 37 1.242 4.329 -13.309 1.00 0.44 H new ATOM 0 HG1 THR A 37 -1.020 5.725 -14.367 1.00 0.54 H new ATOM 0 HG21 THR A 37 -0.067 2.646 -14.547 1.00 0.46 H new ATOM 0 HG22 THR A 37 -0.199 2.424 -12.786 1.00 0.46 H new ATOM 0 HG23 THR A 37 -1.538 3.169 -13.691 1.00 0.46 H new ATOM 537 N ASN A 38 -2.422 4.337 -11.119 1.00 0.25 N ATOM 538 CA ASN A 38 -3.856 4.274 -10.914 1.00 0.25 C ATOM 539 C ASN A 38 -4.228 5.322 -9.873 1.00 0.27 C ATOM 540 O ASN A 38 -3.475 5.565 -8.937 1.00 0.39 O ATOM 541 CB ASN A 38 -4.252 2.861 -10.463 1.00 0.30 C ATOM 542 CG ASN A 38 -5.759 2.620 -10.421 1.00 0.28 C ATOM 543 OD1 ASN A 38 -6.543 3.525 -10.156 1.00 0.34 O ATOM 544 ND2 ASN A 38 -6.175 1.385 -10.672 1.00 0.32 N ATOM 0 H ASN A 38 -1.882 3.761 -10.473 1.00 0.25 H new ATOM 0 HA ASN A 38 -4.394 4.483 -11.838 1.00 0.25 H new ATOM 0 HB2 ASN A 38 -3.797 2.135 -11.137 1.00 0.30 H new ATOM 0 HB3 ASN A 38 -3.838 2.678 -9.472 1.00 0.30 H new ATOM 0 HD21 ASN A 38 -7.171 1.168 -10.647 1.00 0.32 H new ATOM 0 HD22 ASN A 38 -5.498 0.653 -10.889 1.00 0.32 H new ATOM 550 N LYS A 39 -5.367 5.956 -10.050 1.00 0.26 N ATOM 551 CA LYS A 39 -5.736 7.095 -9.223 1.00 0.32 C ATOM 552 C LYS A 39 -6.609 6.661 -8.058 1.00 0.29 C ATOM 553 O LYS A 39 -6.844 7.425 -7.120 1.00 0.38 O ATOM 554 CB LYS A 39 -6.468 8.141 -10.064 1.00 0.47 C ATOM 555 CG LYS A 39 -5.742 8.538 -11.354 1.00 1.09 C ATOM 556 CD LYS A 39 -5.974 7.536 -12.481 1.00 1.58 C ATOM 557 CE LYS A 39 -5.066 7.805 -13.670 1.00 2.48 C ATOM 558 NZ LYS A 39 -5.200 6.754 -14.711 1.00 3.29 N ATOM 0 H LYS A 39 -6.057 5.705 -10.758 1.00 0.26 H new ATOM 0 HA LYS A 39 -4.823 7.534 -8.822 1.00 0.32 H new ATOM 0 HB2 LYS A 39 -7.455 7.757 -10.321 1.00 0.47 H new ATOM 0 HB3 LYS A 39 -6.621 9.034 -9.458 1.00 0.47 H new ATOM 0 HG2 LYS A 39 -6.083 9.524 -11.671 1.00 1.09 H new ATOM 0 HG3 LYS A 39 -4.673 8.618 -11.157 1.00 1.09 H new ATOM 0 HD2 LYS A 39 -5.799 6.526 -12.111 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -7.015 7.583 -12.801 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -5.308 8.777 -14.100 1.00 2.48 H new ATOM 0 HE3 LYS A 39 -4.030 7.854 -13.334 1.00 2.48 H new ATOM 0 HZ1 LYS A 39 -4.566 6.971 -15.507 1.00 3.29 H new ATOM 0 HZ2 LYS A 39 -4.945 5.830 -14.307 1.00 3.29 H new ATOM 0 HZ3 LYS A 39 -6.183 6.724 -15.050 1.00 3.29 H new ATOM 568 N ASP A 40 -7.088 5.432 -8.125 1.00 0.25 N ATOM 569 CA ASP A 40 -7.966 4.903 -7.090 1.00 0.26 C ATOM 570 C ASP A 40 -7.300 3.769 -6.320 1.00 0.19 C ATOM 571 O ASP A 40 -7.548 3.587 -5.127 1.00 0.21 O ATOM 572 CB ASP A 40 -9.281 4.419 -7.705 1.00 0.33 C ATOM 573 CG ASP A 40 -10.044 5.537 -8.383 1.00 0.90 C ATOM 574 OD1 ASP A 40 -10.733 6.306 -7.677 1.00 1.08 O ATOM 575 OD2 ASP A 40 -9.967 5.649 -9.625 1.00 1.47 O ATOM 0 H ASP A 40 -6.886 4.780 -8.883 1.00 0.25 H new ATOM 0 HA ASP A 40 -8.175 5.710 -6.387 1.00 0.26 H new ATOM 0 HB2 ASP A 40 -9.073 3.632 -8.430 1.00 0.33 H new ATOM 0 HB3 ASP A 40 -9.903 3.978 -6.926 1.00 0.33 H new ATOM 579 N TRP A 41 -6.438 3.023 -6.995 1.00 0.15 N ATOM 580 CA TRP A 41 -5.788 1.865 -6.390 1.00 0.13 C ATOM 581 C TRP A 41 -4.281 1.940 -6.562 1.00 0.12 C ATOM 582 O TRP A 41 -3.788 2.189 -7.657 1.00 0.15 O ATOM 583 CB TRP A 41 -6.313 0.569 -7.014 1.00 0.16 C ATOM 584 CG TRP A 41 -7.762 0.322 -6.726 1.00 0.19 C ATOM 585 CD1 TRP A 41 -8.826 0.758 -7.456 1.00 0.24 C ATOM 586 CD2 TRP A 41 -8.303 -0.411 -5.622 1.00 0.20 C ATOM 587 NE1 TRP A 41 -9.998 0.340 -6.878 1.00 0.28 N ATOM 588 CE2 TRP A 41 -9.704 -0.381 -5.749 1.00 0.25 C ATOM 589 CE3 TRP A 41 -7.739 -1.094 -4.539 1.00 0.19 C ATOM 590 CZ2 TRP A 41 -10.547 -1.006 -4.833 1.00 0.27 C ATOM 591 CZ3 TRP A 41 -8.575 -1.713 -3.631 1.00 0.22 C ATOM 592 CH2 TRP A 41 -9.966 -1.664 -3.782 1.00 0.26 C ATOM 0 H TRP A 41 -6.171 3.198 -7.964 1.00 0.15 H new ATOM 0 HA TRP A 41 -6.020 1.869 -5.325 1.00 0.13 H new ATOM 0 HB2 TRP A 41 -6.165 0.607 -8.093 1.00 0.16 H new ATOM 0 HB3 TRP A 41 -5.726 -0.270 -6.641 1.00 0.16 H new ATOM 0 HD1 TRP A 41 -8.757 1.347 -8.359 1.00 0.24 H new ATOM 0 HE1 TRP A 41 -10.935 0.534 -7.231 1.00 0.28 H new ATOM 0 HE3 TRP A 41 -6.667 -1.136 -4.415 1.00 0.19 H new ATOM 0 HZ2 TRP A 41 -11.620 -0.973 -4.948 1.00 0.27 H new ATOM 0 HZ3 TRP A 41 -8.149 -2.243 -2.792 1.00 0.22 H new ATOM 0 HH2 TRP A 41 -10.594 -2.156 -3.054 1.00 0.26 H new ATOM 602 N TRP A 42 -3.555 1.721 -5.481 1.00 0.10 N ATOM 603 CA TRP A 42 -2.105 1.767 -5.524 1.00 0.11 C ATOM 604 C TRP A 42 -1.516 0.405 -5.198 1.00 0.12 C ATOM 605 O TRP A 42 -1.923 -0.248 -4.236 1.00 0.17 O ATOM 606 CB TRP A 42 -1.563 2.834 -4.565 1.00 0.12 C ATOM 607 CG TRP A 42 -1.651 4.225 -5.126 1.00 0.13 C ATOM 608 CD1 TRP A 42 -2.207 4.581 -6.316 1.00 0.13 C ATOM 609 CD2 TRP A 42 -1.165 5.441 -4.535 1.00 0.16 C ATOM 610 NE1 TRP A 42 -2.100 5.933 -6.507 1.00 0.16 N ATOM 611 CE2 TRP A 42 -1.469 6.486 -5.426 1.00 0.19 C ATOM 612 CE3 TRP A 42 -0.506 5.752 -3.344 1.00 0.19 C ATOM 613 CZ2 TRP A 42 -1.138 7.812 -5.165 1.00 0.24 C ATOM 614 CZ3 TRP A 42 -0.179 7.072 -3.083 1.00 0.24 C ATOM 615 CH2 TRP A 42 -0.497 8.084 -3.990 1.00 0.26 C ATOM 0 H TRP A 42 -3.946 1.510 -4.563 1.00 0.10 H new ATOM 0 HA TRP A 42 -1.805 2.038 -6.536 1.00 0.11 H new ATOM 0 HB2 TRP A 42 -2.119 2.790 -3.629 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -0.523 2.608 -4.329 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -2.667 3.895 -7.011 1.00 0.13 H new ATOM 0 HE1 TRP A 42 -2.436 6.445 -7.323 1.00 0.16 H new ATOM 0 HE3 TRP A 42 -0.255 4.975 -2.637 1.00 0.19 H new ATOM 0 HZ2 TRP A 42 -1.379 8.597 -5.866 1.00 0.24 H new ATOM 0 HZ3 TRP A 42 0.330 7.322 -2.164 1.00 0.24 H new ATOM 0 HH2 TRP A 42 -0.230 9.104 -3.758 1.00 0.26 H new ATOM 625 N LYS A 43 -0.575 -0.026 -6.023 1.00 0.14 N ATOM 626 CA LYS A 43 0.110 -1.288 -5.818 1.00 0.17 C ATOM 627 C LYS A 43 1.274 -1.065 -4.869 1.00 0.13 C ATOM 628 O LYS A 43 2.208 -0.329 -5.186 1.00 0.16 O ATOM 629 CB LYS A 43 0.620 -1.835 -7.153 1.00 0.27 C ATOM 630 CG LYS A 43 1.092 -3.280 -7.093 1.00 0.29 C ATOM 631 CD LYS A 43 1.730 -3.701 -8.408 1.00 0.47 C ATOM 632 CE LYS A 43 1.935 -5.205 -8.486 1.00 0.94 C ATOM 633 NZ LYS A 43 2.585 -5.750 -7.269 1.00 1.75 N ATOM 0 H LYS A 43 -0.267 0.488 -6.849 1.00 0.14 H new ATOM 0 HA LYS A 43 -0.581 -2.014 -5.390 1.00 0.17 H new ATOM 0 HB2 LYS A 43 -0.175 -1.754 -7.894 1.00 0.27 H new ATOM 0 HB3 LYS A 43 1.443 -1.209 -7.499 1.00 0.27 H new ATOM 0 HG2 LYS A 43 1.811 -3.398 -6.282 1.00 0.29 H new ATOM 0 HG3 LYS A 43 0.248 -3.933 -6.869 1.00 0.29 H new ATOM 0 HD2 LYS A 43 1.100 -3.378 -9.237 1.00 0.47 H new ATOM 0 HD3 LYS A 43 2.690 -3.198 -8.523 1.00 0.47 H new ATOM 0 HE2 LYS A 43 0.971 -5.694 -8.630 1.00 0.94 H new ATOM 0 HE3 LYS A 43 2.545 -5.441 -9.358 1.00 0.94 H new ATOM 0 HZ1 LYS A 43 2.765 -6.766 -7.397 1.00 1.75 H new ATOM 0 HZ2 LYS A 43 3.486 -5.257 -7.106 1.00 1.75 H new ATOM 0 HZ3 LYS A 43 1.960 -5.610 -6.449 1.00 1.75 H new ATOM 643 N VAL A 44 1.207 -1.681 -3.706 1.00 0.13 N ATOM 644 CA VAL A 44 2.213 -1.479 -2.680 1.00 0.12 C ATOM 645 C VAL A 44 2.683 -2.805 -2.101 1.00 0.12 C ATOM 646 O VAL A 44 2.059 -3.847 -2.308 1.00 0.16 O ATOM 647 CB VAL A 44 1.680 -0.604 -1.524 1.00 0.14 C ATOM 648 CG1 VAL A 44 1.390 0.811 -2.002 1.00 0.20 C ATOM 649 CG2 VAL A 44 0.434 -1.227 -0.909 1.00 0.17 C ATOM 0 H VAL A 44 0.463 -2.329 -3.446 1.00 0.13 H new ATOM 0 HA VAL A 44 3.048 -0.971 -3.163 1.00 0.12 H new ATOM 0 HB VAL A 44 2.453 -0.551 -0.757 1.00 0.14 H new ATOM 0 HG11 VAL A 44 1.016 1.407 -1.169 1.00 0.20 H new ATOM 0 HG12 VAL A 44 2.306 1.260 -2.387 1.00 0.20 H new ATOM 0 HG13 VAL A 44 0.640 0.781 -2.793 1.00 0.20 H new ATOM 0 HG21 VAL A 44 0.074 -0.595 -0.097 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -0.341 -1.316 -1.670 1.00 0.17 H new ATOM 0 HG23 VAL A 44 0.676 -2.216 -0.520 1.00 0.17 H new ATOM 659 N GLU A 45 3.801 -2.762 -1.398 1.00 0.16 N ATOM 660 CA GLU A 45 4.282 -3.919 -0.673 1.00 0.24 C ATOM 661 C GLU A 45 4.332 -3.623 0.819 1.00 0.25 C ATOM 662 O GLU A 45 4.919 -2.626 1.248 1.00 0.27 O ATOM 663 CB GLU A 45 5.669 -4.348 -1.164 1.00 0.39 C ATOM 664 CG GLU A 45 6.186 -5.609 -0.480 1.00 0.58 C ATOM 665 CD GLU A 45 7.572 -5.997 -0.948 1.00 0.81 C ATOM 666 OE1 GLU A 45 8.504 -5.174 -0.836 1.00 1.06 O ATOM 667 OE2 GLU A 45 7.737 -7.117 -1.469 1.00 0.94 O ATOM 0 H GLU A 45 4.392 -1.935 -1.315 1.00 0.16 H new ATOM 0 HA GLU A 45 3.587 -4.738 -0.856 1.00 0.24 H new ATOM 0 HB2 GLU A 45 5.630 -4.516 -2.240 1.00 0.39 H new ATOM 0 HB3 GLU A 45 6.375 -3.535 -0.994 1.00 0.39 H new ATOM 0 HG2 GLU A 45 6.201 -5.453 0.599 1.00 0.58 H new ATOM 0 HG3 GLU A 45 5.497 -6.431 -0.674 1.00 0.58 H new ATOM 672 N VAL A 46 3.685 -4.478 1.590 1.00 0.29 N ATOM 673 CA VAL A 46 3.779 -4.437 3.037 1.00 0.36 C ATOM 674 C VAL A 46 4.876 -5.405 3.460 1.00 0.47 C ATOM 675 O VAL A 46 5.622 -5.874 2.602 1.00 0.62 O ATOM 676 CB VAL A 46 2.444 -4.831 3.725 1.00 0.39 C ATOM 677 CG1 VAL A 46 1.972 -3.735 4.676 1.00 0.42 C ATOM 678 CG2 VAL A 46 1.361 -5.137 2.695 1.00 0.40 C ATOM 0 H VAL A 46 3.081 -5.218 1.232 1.00 0.29 H new ATOM 0 HA VAL A 46 4.006 -3.416 3.345 1.00 0.36 H new ATOM 0 HB VAL A 46 2.631 -5.735 4.305 1.00 0.39 H new ATOM 0 HG11 VAL A 46 1.035 -4.038 5.144 1.00 0.42 H new ATOM 0 HG12 VAL A 46 2.726 -3.572 5.446 1.00 0.42 H new ATOM 0 HG13 VAL A 46 1.817 -2.811 4.118 1.00 0.42 H new ATOM 0 HG21 VAL A 46 0.438 -5.410 3.207 1.00 0.40 H new ATOM 0 HG22 VAL A 46 1.187 -4.256 2.078 1.00 0.40 H new ATOM 0 HG23 VAL A 46 1.683 -5.965 2.063 1.00 0.40 H new ATOM 688 N ASN A 47 4.941 -5.699 4.762 1.00 0.64 N ATOM 689 CA ASN A 47 5.908 -6.632 5.362 1.00 0.80 C ATOM 690 C ASN A 47 6.531 -7.600 4.359 1.00 0.79 C ATOM 691 O ASN A 47 7.731 -7.550 4.096 1.00 1.08 O ATOM 692 CB ASN A 47 5.232 -7.436 6.480 1.00 0.94 C ATOM 693 CG ASN A 47 3.776 -7.762 6.179 1.00 1.34 C ATOM 694 OD1 ASN A 47 3.472 -8.752 5.514 1.00 2.23 O ATOM 695 ND2 ASN A 47 2.863 -6.932 6.656 1.00 1.20 N ATOM 0 H ASN A 47 4.308 -5.286 5.447 1.00 0.64 H new ATOM 0 HA ASN A 47 6.717 -6.017 5.756 1.00 0.80 H new ATOM 0 HB2 ASN A 47 5.782 -8.364 6.636 1.00 0.94 H new ATOM 0 HB3 ASN A 47 5.288 -6.872 7.411 1.00 0.94 H new ATOM 0 HD21 ASN A 47 1.874 -7.104 6.476 1.00 1.20 H new ATOM 0 HD22 ASN A 47 3.148 -6.120 7.204 1.00 1.20 H new ATOM 701 N ASP A 48 5.710 -8.471 3.805 1.00 0.75 N ATOM 702 CA ASP A 48 6.170 -9.448 2.825 1.00 0.75 C ATOM 703 C ASP A 48 5.136 -9.611 1.729 1.00 0.61 C ATOM 704 O ASP A 48 5.171 -10.581 0.973 1.00 0.73 O ATOM 705 CB ASP A 48 6.386 -10.817 3.475 1.00 0.89 C ATOM 706 CG ASP A 48 7.377 -10.800 4.624 1.00 1.66 C ATOM 707 OD1 ASP A 48 8.598 -10.879 4.366 1.00 2.20 O ATOM 708 OD2 ASP A 48 6.937 -10.734 5.792 1.00 2.11 O ATOM 0 H ASP A 48 4.714 -8.525 4.016 1.00 0.75 H new ATOM 0 HA ASP A 48 7.112 -9.083 2.414 1.00 0.75 H new ATOM 0 HB2 ASP A 48 5.429 -11.191 3.838 1.00 0.89 H new ATOM 0 HB3 ASP A 48 6.735 -11.518 2.717 1.00 0.89 H new ATOM 712 N ARG A 49 4.215 -8.670 1.640 1.00 0.47 N ATOM 713 CA ARG A 49 3.031 -8.853 0.808 1.00 0.43 C ATOM 714 C ARG A 49 2.927 -7.778 -0.271 1.00 0.32 C ATOM 715 O ARG A 49 2.861 -6.592 0.035 1.00 0.35 O ATOM 716 CB ARG A 49 1.768 -8.826 1.675 1.00 0.55 C ATOM 717 CG ARG A 49 1.750 -9.829 2.824 1.00 0.70 C ATOM 718 CD ARG A 49 1.686 -11.278 2.354 1.00 0.82 C ATOM 719 NE ARG A 49 3.010 -11.874 2.163 1.00 1.03 N ATOM 720 CZ ARG A 49 3.308 -13.134 2.487 1.00 1.69 C ATOM 721 NH1 ARG A 49 2.398 -13.920 3.045 1.00 2.15 N ATOM 722 NH2 ARG A 49 4.523 -13.610 2.257 1.00 2.06 N ATOM 0 H ARG A 49 4.259 -7.775 2.128 1.00 0.47 H new ATOM 0 HA ARG A 49 3.123 -9.822 0.317 1.00 0.43 H new ATOM 0 HB2 ARG A 49 1.650 -7.824 2.086 1.00 0.55 H new ATOM 0 HB3 ARG A 49 0.904 -9.012 1.037 1.00 0.55 H new ATOM 0 HG2 ARG A 49 2.643 -9.690 3.433 1.00 0.70 H new ATOM 0 HG3 ARG A 49 0.892 -9.623 3.464 1.00 0.70 H new ATOM 0 HD2 ARG A 49 1.130 -11.867 3.083 1.00 0.82 H new ATOM 0 HD3 ARG A 49 1.133 -11.326 1.416 1.00 0.82 H new ATOM 0 HE ARG A 49 3.746 -11.294 1.760 1.00 1.03 H new ATOM 0 HH11 ARG A 49 1.461 -13.563 3.230 1.00 2.15 H new ATOM 0 HH12 ARG A 49 2.635 -14.882 3.289 1.00 2.15 H new ATOM 0 HH21 ARG A 49 5.232 -13.013 1.832 1.00 2.06 H new ATOM 0 HH22 ARG A 49 4.749 -14.573 2.505 1.00 2.06 H new ATOM 733 N GLN A 50 2.888 -8.205 -1.523 1.00 0.29 N ATOM 734 CA GLN A 50 2.726 -7.291 -2.651 1.00 0.25 C ATOM 735 C GLN A 50 1.287 -7.323 -3.157 1.00 0.23 C ATOM 736 O GLN A 50 0.810 -8.359 -3.622 1.00 0.38 O ATOM 737 CB GLN A 50 3.677 -7.666 -3.792 1.00 0.36 C ATOM 738 CG GLN A 50 5.132 -7.327 -3.514 1.00 0.44 C ATOM 739 CD GLN A 50 6.075 -7.823 -4.596 1.00 0.65 C ATOM 740 OE1 GLN A 50 7.246 -8.095 -4.335 1.00 1.43 O ATOM 741 NE2 GLN A 50 5.577 -7.963 -5.814 1.00 1.40 N ATOM 0 H GLN A 50 2.967 -9.187 -1.789 1.00 0.29 H new ATOM 0 HA GLN A 50 2.965 -6.285 -2.307 1.00 0.25 H new ATOM 0 HB2 GLN A 50 3.593 -8.735 -3.986 1.00 0.36 H new ATOM 0 HB3 GLN A 50 3.361 -7.152 -4.700 1.00 0.36 H new ATOM 0 HG2 GLN A 50 5.235 -6.246 -3.418 1.00 0.44 H new ATOM 0 HG3 GLN A 50 5.424 -7.762 -2.558 1.00 0.44 H new ATOM 0 HE21 GLN A 50 4.601 -7.728 -5.996 1.00 1.40 H new ATOM 0 HE22 GLN A 50 6.169 -8.306 -6.571 1.00 1.40 H new ATOM 748 N GLY A 51 0.598 -6.193 -3.085 1.00 0.15 N ATOM 749 CA GLY A 51 -0.796 -6.169 -3.469 1.00 0.17 C ATOM 750 C GLY A 51 -1.317 -4.767 -3.681 1.00 0.18 C ATOM 751 O GLY A 51 -0.573 -3.796 -3.574 1.00 0.30 O ATOM 0 H GLY A 51 0.977 -5.300 -2.770 1.00 0.15 H new ATOM 0 HA2 GLY A 51 -0.926 -6.743 -4.386 1.00 0.17 H new ATOM 0 HA3 GLY A 51 -1.390 -6.660 -2.698 1.00 0.17 H new ATOM 755 N PHE A 52 -2.596 -4.667 -3.993 1.00 0.12 N ATOM 756 CA PHE A 52 -3.241 -3.382 -4.199 1.00 0.12 C ATOM 757 C PHE A 52 -3.958 -2.921 -2.943 1.00 0.12 C ATOM 758 O PHE A 52 -4.511 -3.733 -2.192 1.00 0.11 O ATOM 759 CB PHE A 52 -4.241 -3.462 -5.356 1.00 0.12 C ATOM 760 CG PHE A 52 -3.602 -3.577 -6.710 1.00 0.12 C ATOM 761 CD1 PHE A 52 -3.294 -4.823 -7.233 1.00 0.16 C ATOM 762 CD2 PHE A 52 -3.306 -2.446 -7.457 1.00 0.13 C ATOM 763 CE1 PHE A 52 -2.704 -4.941 -8.476 1.00 0.17 C ATOM 764 CE2 PHE A 52 -2.717 -2.559 -8.702 1.00 0.14 C ATOM 765 CZ PHE A 52 -2.423 -3.772 -9.218 1.00 0.15 C ATOM 0 H PHE A 52 -3.215 -5.469 -4.110 1.00 0.12 H new ATOM 0 HA PHE A 52 -2.463 -2.659 -4.443 1.00 0.12 H new ATOM 0 HB2 PHE A 52 -4.894 -4.321 -5.200 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -4.873 -2.574 -5.338 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -3.518 -5.712 -6.662 1.00 0.16 H new ATOM 0 HD2 PHE A 52 -3.538 -1.468 -7.062 1.00 0.13 H new ATOM 0 HE1 PHE A 52 -2.461 -5.914 -8.876 1.00 0.17 H new ATOM 0 HE2 PHE A 52 -2.489 -1.668 -9.268 1.00 0.14 H new ATOM 0 HZ PHE A 52 -1.973 -3.848 -10.197 1.00 0.15 H new ATOM 774 N VAL A 53 -3.911 -1.618 -2.715 1.00 0.13 N ATOM 775 CA VAL A 53 -4.666 -0.979 -1.649 1.00 0.15 C ATOM 776 C VAL A 53 -5.288 0.312 -2.172 1.00 0.14 C ATOM 777 O VAL A 53 -4.831 0.863 -3.175 1.00 0.13 O ATOM 778 CB VAL A 53 -3.783 -0.655 -0.419 1.00 0.16 C ATOM 779 CG1 VAL A 53 -3.132 -1.910 0.130 1.00 0.17 C ATOM 780 CG2 VAL A 53 -2.728 0.384 -0.763 1.00 0.16 C ATOM 0 H VAL A 53 -3.346 -0.972 -3.266 1.00 0.13 H new ATOM 0 HA VAL A 53 -5.439 -1.678 -1.330 1.00 0.15 H new ATOM 0 HB VAL A 53 -4.431 -0.241 0.353 1.00 0.16 H new ATOM 0 HG11 VAL A 53 -2.518 -1.653 0.993 1.00 0.17 H new ATOM 0 HG12 VAL A 53 -3.904 -2.618 0.432 1.00 0.17 H new ATOM 0 HG13 VAL A 53 -2.506 -2.362 -0.640 1.00 0.17 H new ATOM 0 HG21 VAL A 53 -2.122 0.593 0.119 1.00 0.16 H new ATOM 0 HG22 VAL A 53 -2.089 0.004 -1.560 1.00 0.16 H new ATOM 0 HG23 VAL A 53 -3.215 1.301 -1.094 1.00 0.16 H new ATOM 790 N PRO A 54 -6.351 0.797 -1.521 1.00 0.15 N ATOM 791 CA PRO A 54 -6.986 2.068 -1.876 1.00 0.13 C ATOM 792 C PRO A 54 -6.014 3.237 -1.791 1.00 0.12 C ATOM 793 O PRO A 54 -5.359 3.436 -0.766 1.00 0.12 O ATOM 794 CB PRO A 54 -8.083 2.231 -0.823 1.00 0.14 C ATOM 795 CG PRO A 54 -8.348 0.853 -0.332 1.00 0.18 C ATOM 796 CD PRO A 54 -7.031 0.139 -0.397 1.00 0.19 C ATOM 0 HA PRO A 54 -7.355 2.061 -2.902 1.00 0.13 H new ATOM 0 HB2 PRO A 54 -7.759 2.884 -0.013 1.00 0.14 H new ATOM 0 HB3 PRO A 54 -8.980 2.677 -1.252 1.00 0.14 H new ATOM 0 HG2 PRO A 54 -8.735 0.868 0.687 1.00 0.18 H new ATOM 0 HG3 PRO A 54 -9.095 0.354 -0.950 1.00 0.18 H new ATOM 0 HD2 PRO A 54 -6.469 0.244 0.531 1.00 0.19 H new ATOM 0 HD3 PRO A 54 -7.160 -0.929 -0.573 1.00 0.19 H new ATOM 801 N ALA A 55 -5.936 4.019 -2.859 1.00 0.13 N ATOM 802 CA ALA A 55 -5.085 5.203 -2.882 1.00 0.13 C ATOM 803 C ALA A 55 -5.604 6.248 -1.898 1.00 0.14 C ATOM 804 O ALA A 55 -4.874 7.145 -1.483 1.00 0.18 O ATOM 805 CB ALA A 55 -5.028 5.780 -4.282 1.00 0.15 C ATOM 0 H ALA A 55 -6.453 3.855 -3.723 1.00 0.13 H new ATOM 0 HA ALA A 55 -4.077 4.915 -2.582 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -4.390 6.663 -4.286 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -4.621 5.035 -4.966 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.032 6.057 -4.603 1.00 0.15 H new ATOM 811 N ALA A 56 -6.872 6.112 -1.525 1.00 0.12 N ATOM 812 CA ALA A 56 -7.504 7.019 -0.574 1.00 0.13 C ATOM 813 C ALA A 56 -7.215 6.596 0.862 1.00 0.13 C ATOM 814 O ALA A 56 -7.696 7.211 1.812 1.00 0.20 O ATOM 815 CB ALA A 56 -9.006 7.064 -0.811 1.00 0.16 C ATOM 0 H ALA A 56 -7.487 5.375 -1.871 1.00 0.12 H new ATOM 0 HA ALA A 56 -7.087 8.014 -0.727 1.00 0.13 H new ATOM 0 HB1 ALA A 56 -9.467 7.744 -0.095 1.00 0.16 H new ATOM 0 HB2 ALA A 56 -9.204 7.414 -1.824 1.00 0.16 H new ATOM 0 HB3 ALA A 56 -9.424 6.066 -0.684 1.00 0.16 H new ATOM 821 N TYR A 57 -6.433 5.537 1.014 1.00 0.10 N ATOM 822 CA TYR A 57 -6.113 5.001 2.333 1.00 0.10 C ATOM 823 C TYR A 57 -4.645 5.210 2.648 1.00 0.12 C ATOM 824 O TYR A 57 -4.144 4.751 3.678 1.00 0.15 O ATOM 825 CB TYR A 57 -6.439 3.504 2.404 1.00 0.10 C ATOM 826 CG TYR A 57 -7.884 3.195 2.724 1.00 0.10 C ATOM 827 CD1 TYR A 57 -8.920 3.753 1.990 1.00 0.12 C ATOM 828 CD2 TYR A 57 -8.209 2.344 3.773 1.00 0.12 C ATOM 829 CE1 TYR A 57 -10.240 3.474 2.288 1.00 0.16 C ATOM 830 CE2 TYR A 57 -9.522 2.059 4.081 1.00 0.15 C ATOM 831 CZ TYR A 57 -10.537 2.628 3.338 1.00 0.17 C ATOM 832 OH TYR A 57 -11.850 2.343 3.644 1.00 0.22 O ATOM 0 H TYR A 57 -6.006 5.029 0.239 1.00 0.10 H new ATOM 0 HA TYR A 57 -6.719 5.533 3.067 1.00 0.10 H new ATOM 0 HB2 TYR A 57 -6.184 3.043 1.450 1.00 0.10 H new ATOM 0 HB3 TYR A 57 -5.805 3.042 3.161 1.00 0.10 H new ATOM 0 HD1 TYR A 57 -8.691 4.418 1.170 1.00 0.12 H new ATOM 0 HD2 TYR A 57 -7.418 1.898 4.358 1.00 0.12 H new ATOM 0 HE1 TYR A 57 -11.034 3.915 1.704 1.00 0.16 H new ATOM 0 HE2 TYR A 57 -9.756 1.394 4.899 1.00 0.15 H new ATOM 0 HH TYR A 57 -11.882 1.731 4.409 1.00 0.22 H new ATOM 841 N VAL A 58 -3.969 5.924 1.767 1.00 0.15 N ATOM 842 CA VAL A 58 -2.530 6.038 1.835 1.00 0.17 C ATOM 843 C VAL A 58 -2.061 7.461 1.520 1.00 0.23 C ATOM 844 O VAL A 58 -2.661 8.162 0.703 1.00 0.30 O ATOM 845 CB VAL A 58 -1.880 5.007 0.885 1.00 0.19 C ATOM 846 CG1 VAL A 58 -0.820 5.640 0.006 1.00 0.26 C ATOM 847 CG2 VAL A 58 -1.294 3.843 1.672 1.00 0.19 C ATOM 0 H VAL A 58 -4.398 6.434 0.995 1.00 0.15 H new ATOM 0 HA VAL A 58 -2.214 5.822 2.856 1.00 0.17 H new ATOM 0 HB VAL A 58 -2.666 4.628 0.232 1.00 0.19 H new ATOM 0 HG11 VAL A 58 -0.388 4.881 -0.647 1.00 0.26 H new ATOM 0 HG12 VAL A 58 -1.271 6.426 -0.600 1.00 0.26 H new ATOM 0 HG13 VAL A 58 -0.037 6.069 0.632 1.00 0.26 H new ATOM 0 HG21 VAL A 58 -0.842 3.129 0.983 1.00 0.19 H new ATOM 0 HG22 VAL A 58 -0.535 4.215 2.360 1.00 0.19 H new ATOM 0 HG23 VAL A 58 -2.086 3.350 2.237 1.00 0.19 H new ATOM 857 N LYS A 59 -1.000 7.879 2.198 1.00 0.23 N ATOM 858 CA LYS A 59 -0.412 9.200 2.007 1.00 0.29 C ATOM 859 C LYS A 59 0.974 9.093 1.395 1.00 0.22 C ATOM 860 O LYS A 59 1.739 8.190 1.722 1.00 0.19 O ATOM 861 CB LYS A 59 -0.306 9.945 3.346 1.00 0.40 C ATOM 862 CG LYS A 59 0.662 11.122 3.302 1.00 0.59 C ATOM 863 CD LYS A 59 0.877 11.743 4.668 1.00 0.75 C ATOM 864 CE LYS A 59 -0.385 12.403 5.174 1.00 0.83 C ATOM 865 NZ LYS A 59 -0.158 13.139 6.444 1.00 1.14 N ATOM 0 H LYS A 59 -0.521 7.311 2.897 1.00 0.23 H new ATOM 0 HA LYS A 59 -1.064 9.753 1.331 1.00 0.29 H new ATOM 0 HB2 LYS A 59 -1.294 10.306 3.633 1.00 0.40 H new ATOM 0 HB3 LYS A 59 0.016 9.247 4.119 1.00 0.40 H new ATOM 0 HG2 LYS A 59 1.619 10.787 2.903 1.00 0.59 H new ATOM 0 HG3 LYS A 59 0.279 11.879 2.618 1.00 0.59 H new ATOM 0 HD2 LYS A 59 1.197 10.976 5.373 1.00 0.75 H new ATOM 0 HD3 LYS A 59 1.679 12.479 4.613 1.00 0.75 H new ATOM 0 HE2 LYS A 59 -0.762 13.092 4.418 1.00 0.83 H new ATOM 0 HE3 LYS A 59 -1.154 11.646 5.326 1.00 0.83 H new ATOM 0 HZ1 LYS A 59 -1.049 13.576 6.756 1.00 1.14 H new ATOM 0 HZ2 LYS A 59 0.177 12.478 7.173 1.00 1.14 H new ATOM 0 HZ3 LYS A 59 0.557 13.879 6.293 1.00 1.14 H new ATOM 875 N LYS A 60 1.287 10.024 0.510 1.00 0.29 N ATOM 876 CA LYS A 60 2.618 10.135 -0.053 1.00 0.28 C ATOM 877 C LYS A 60 3.620 10.580 0.981 1.00 0.28 C ATOM 878 O LYS A 60 3.417 11.569 1.684 1.00 0.32 O ATOM 879 CB LYS A 60 2.630 11.135 -1.201 1.00 0.35 C ATOM 880 CG LYS A 60 1.810 10.705 -2.390 1.00 0.65 C ATOM 881 CD LYS A 60 2.466 9.557 -3.149 1.00 0.52 C ATOM 882 CE LYS A 60 3.985 9.741 -3.292 1.00 1.02 C ATOM 883 NZ LYS A 60 4.334 10.925 -4.123 1.00 1.62 N ATOM 0 H LYS A 60 0.627 10.721 0.164 1.00 0.29 H new ATOM 0 HA LYS A 60 2.896 9.145 -0.415 1.00 0.28 H new ATOM 0 HB2 LYS A 60 2.255 12.093 -0.840 1.00 0.35 H new ATOM 0 HB3 LYS A 60 3.660 11.295 -1.520 1.00 0.35 H new ATOM 0 HG2 LYS A 60 0.819 10.399 -2.056 1.00 0.65 H new ATOM 0 HG3 LYS A 60 1.673 11.552 -3.062 1.00 0.65 H new ATOM 0 HD2 LYS A 60 2.264 8.620 -2.631 1.00 0.52 H new ATOM 0 HD3 LYS A 60 2.018 9.477 -4.139 1.00 0.52 H new ATOM 0 HE2 LYS A 60 4.430 9.850 -2.303 1.00 1.02 H new ATOM 0 HE3 LYS A 60 4.417 8.846 -3.739 1.00 1.02 H new ATOM 0 HZ1 LYS A 60 5.368 10.999 -4.205 1.00 1.62 H new ATOM 0 HZ2 LYS A 60 3.918 10.819 -5.070 1.00 1.62 H new ATOM 0 HZ3 LYS A 60 3.960 11.786 -3.675 1.00 1.62 H new ATOM 893 N LEU A 61 4.698 9.837 1.064 1.00 0.32 N ATOM 894 CA LEU A 61 5.823 10.242 1.896 1.00 0.41 C ATOM 895 C LEU A 61 6.969 10.732 1.014 1.00 0.65 C ATOM 896 O LEU A 61 8.019 11.147 1.505 1.00 0.95 O ATOM 897 CB LEU A 61 6.281 9.092 2.802 1.00 0.39 C ATOM 898 CG LEU A 61 5.193 8.470 3.692 1.00 0.37 C ATOM 899 CD1 LEU A 61 5.798 7.403 4.591 1.00 0.50 C ATOM 900 CD2 LEU A 61 4.474 9.526 4.530 1.00 0.46 C ATOM 0 H LEU A 61 4.827 8.953 0.572 1.00 0.32 H new ATOM 0 HA LEU A 61 5.503 11.060 2.542 1.00 0.41 H new ATOM 0 HB2 LEU A 61 6.704 8.307 2.175 1.00 0.39 H new ATOM 0 HB3 LEU A 61 7.084 9.456 3.443 1.00 0.39 H new ATOM 0 HG LEU A 61 4.452 8.010 3.038 1.00 0.37 H new ATOM 0 HD11 LEU A 61 5.018 6.969 5.217 1.00 0.50 H new ATOM 0 HD12 LEU A 61 6.247 6.622 3.977 1.00 0.50 H new ATOM 0 HD13 LEU A 61 6.563 7.852 5.224 1.00 0.50 H new ATOM 0 HD21 LEU A 61 3.713 9.046 5.145 1.00 0.46 H new ATOM 0 HD22 LEU A 61 5.194 10.032 5.173 1.00 0.46 H new ATOM 0 HD23 LEU A 61 4.002 10.254 3.871 1.00 0.46 H new ATOM 911 N ASP A 62 6.743 10.694 -0.295 1.00 0.65 N ATOM 912 CA ASP A 62 7.689 11.204 -1.272 1.00 0.91 C ATOM 913 C ASP A 62 6.910 11.862 -2.405 1.00 1.30 C ATOM 914 O ASP A 62 7.004 11.398 -3.561 1.00 1.77 O ATOM 915 CB ASP A 62 8.576 10.077 -1.828 1.00 1.59 C ATOM 916 CG ASP A 62 9.588 9.557 -0.824 1.00 2.26 C ATOM 917 OD1 ASP A 62 10.611 10.240 -0.586 1.00 2.71 O ATOM 918 OD2 ASP A 62 9.360 8.465 -0.255 1.00 2.89 O ATOM 919 OXT ASP A 62 6.142 12.801 -2.122 1.00 2.09 O ATOM 0 H ASP A 62 5.894 10.306 -0.706 1.00 0.65 H new ATOM 0 HA ASP A 62 8.342 11.931 -0.790 1.00 0.91 H new ATOM 0 HB2 ASP A 62 7.942 9.253 -2.154 1.00 1.59 H new ATOM 0 HB3 ASP A 62 9.104 10.441 -2.710 1.00 1.59 H new