USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 413 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 12 GLN : amide:sc= -0.492 K(o=-0.84,f=-3.8) USER MOD Set 1.2: A 35 GLN : amide:sc= -0.352 K(o=-0.84,f=-2.7!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.557 K(o=-0.56,f=-4.3!) USER MOD Single : A 20 LYS NZ :NH3+ -153:sc= -0.901 (180deg=-2.64!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot -28:sc= -0.209! USER MOD Single : A 49 GLN : amide:sc= -0.072 X(o=-0.072,f=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 3 14.034 3.779 -3.888 1.00 0.82 N ATOM 26 CA LEU A 3 12.818 4.644 -4.048 1.00 0.75 C ATOM 27 C LEU A 3 11.792 3.923 -4.916 1.00 0.60 C ATOM 28 O LEU A 3 10.603 3.958 -4.662 1.00 0.55 O ATOM 29 CB LEU A 3 13.321 5.894 -4.773 1.00 0.85 C ATOM 30 CG LEU A 3 12.165 6.873 -5.003 1.00 1.06 C ATOM 31 CD1 LEU A 3 11.789 7.549 -3.683 1.00 1.23 C ATOM 32 CD2 LEU A 3 12.594 7.936 -6.018 1.00 1.69 C ATOM 0 HA LEU A 3 12.344 4.880 -3.095 1.00 0.75 H new ATOM 0 HB2 LEU A 3 14.103 6.375 -4.185 1.00 0.85 H new ATOM 0 HB3 LEU A 3 13.766 5.615 -5.728 1.00 0.85 H new ATOM 0 HG LEU A 3 11.302 6.329 -5.386 1.00 1.06 H new ATOM 0 HD11 LEU A 3 10.967 8.244 -3.852 1.00 1.23 H new ATOM 0 HD12 LEU A 3 11.482 6.792 -2.961 1.00 1.23 H new ATOM 0 HD13 LEU A 3 12.650 8.093 -3.295 1.00 1.23 H new ATOM 0 HD21 LEU A 3 11.773 8.634 -6.183 1.00 1.69 H new ATOM 0 HD22 LEU A 3 13.459 8.477 -5.634 1.00 1.69 H new ATOM 0 HD23 LEU A 3 12.856 7.455 -6.960 1.00 1.69 H new ATOM 44 N VAL A 4 12.260 3.267 -5.940 1.00 0.64 N ATOM 45 CA VAL A 4 11.337 2.525 -6.857 1.00 0.67 C ATOM 46 C VAL A 4 10.499 1.519 -6.055 1.00 0.58 C ATOM 47 O VAL A 4 9.300 1.416 -6.238 1.00 0.52 O ATOM 48 CB VAL A 4 12.258 1.800 -7.847 1.00 0.91 C ATOM 49 CG1 VAL A 4 11.418 0.996 -8.843 1.00 1.52 C ATOM 50 CG2 VAL A 4 13.100 2.830 -8.607 1.00 1.37 C ATOM 0 H VAL A 4 13.248 3.210 -6.187 1.00 0.64 H new ATOM 0 HA VAL A 4 10.636 3.185 -7.368 1.00 0.67 H new ATOM 0 HB VAL A 4 12.913 1.123 -7.299 1.00 0.91 H new ATOM 0 HG11 VAL A 4 12.077 0.483 -9.544 1.00 1.52 H new ATOM 0 HG12 VAL A 4 10.819 0.262 -8.304 1.00 1.52 H new ATOM 0 HG13 VAL A 4 10.759 1.670 -9.391 1.00 1.52 H new ATOM 0 HG21 VAL A 4 13.755 2.316 -9.311 1.00 1.37 H new ATOM 0 HG22 VAL A 4 12.442 3.507 -9.151 1.00 1.37 H new ATOM 0 HG23 VAL A 4 13.703 3.400 -7.900 1.00 1.37 H new ATOM 60 N LEU A 5 11.119 0.792 -5.155 1.00 0.62 N ATOM 61 CA LEU A 5 10.354 -0.192 -4.325 1.00 0.61 C ATOM 62 C LEU A 5 9.274 0.546 -3.521 1.00 0.46 C ATOM 63 O LEU A 5 8.134 0.126 -3.449 1.00 0.41 O ATOM 64 CB LEU A 5 11.390 -0.817 -3.382 1.00 0.77 C ATOM 65 CG LEU A 5 12.393 -1.648 -4.189 1.00 1.13 C ATOM 66 CD1 LEU A 5 13.484 -2.182 -3.256 1.00 1.92 C ATOM 67 CD2 LEU A 5 11.673 -2.825 -4.851 1.00 1.49 C ATOM 0 H LEU A 5 12.119 0.838 -4.960 1.00 0.62 H new ATOM 0 HA LEU A 5 9.854 -0.948 -4.930 1.00 0.61 H new ATOM 0 HB2 LEU A 5 11.912 -0.035 -2.831 1.00 0.77 H new ATOM 0 HB3 LEU A 5 10.891 -1.447 -2.645 1.00 0.77 H new ATOM 0 HG LEU A 5 12.844 -1.020 -4.957 1.00 1.13 H new ATOM 0 HD11 LEU A 5 14.197 -2.773 -3.831 1.00 1.92 H new ATOM 0 HD12 LEU A 5 14.002 -1.346 -2.785 1.00 1.92 H new ATOM 0 HD13 LEU A 5 13.031 -2.808 -2.487 1.00 1.92 H new ATOM 0 HD21 LEU A 5 12.389 -3.414 -5.424 1.00 1.49 H new ATOM 0 HD22 LEU A 5 11.219 -3.452 -4.084 1.00 1.49 H new ATOM 0 HD23 LEU A 5 10.897 -2.449 -5.518 1.00 1.49 H new ATOM 79 N TYR A 6 9.639 1.655 -2.926 1.00 0.44 N ATOM 80 CA TYR A 6 8.658 2.454 -2.126 1.00 0.41 C ATOM 81 C TYR A 6 7.483 2.918 -2.991 1.00 0.32 C ATOM 82 O TYR A 6 6.345 2.912 -2.561 1.00 0.35 O ATOM 83 CB TYR A 6 9.438 3.677 -1.635 1.00 0.54 C ATOM 84 CG TYR A 6 10.038 3.398 -0.280 1.00 1.20 C ATOM 85 CD1 TYR A 6 9.264 3.582 0.868 1.00 1.81 C ATOM 86 CD2 TYR A 6 11.363 2.966 -0.168 1.00 2.14 C ATOM 87 CE1 TYR A 6 9.811 3.333 2.131 1.00 2.57 C ATOM 88 CE2 TYR A 6 11.914 2.716 1.095 1.00 2.94 C ATOM 89 CZ TYR A 6 11.136 2.900 2.245 1.00 2.97 C ATOM 90 OH TYR A 6 11.677 2.656 3.491 1.00 3.87 O ATOM 0 H TYR A 6 10.581 2.044 -2.960 1.00 0.44 H new ATOM 0 HA TYR A 6 8.243 1.860 -1.312 1.00 0.41 H new ATOM 0 HB2 TYR A 6 10.226 3.925 -2.346 1.00 0.54 H new ATOM 0 HB3 TYR A 6 8.776 4.541 -1.578 1.00 0.54 H new ATOM 0 HD1 TYR A 6 8.241 3.917 0.780 1.00 1.81 H new ATOM 0 HD2 TYR A 6 11.962 2.825 -1.056 1.00 2.14 H new ATOM 0 HE1 TYR A 6 9.211 3.475 3.017 1.00 2.57 H new ATOM 0 HE2 TYR A 6 12.937 2.382 1.182 1.00 2.94 H new ATOM 0 HH TYR A 6 12.606 2.361 3.392 1.00 3.87 H new ATOM 100 N ASN A 7 7.756 3.352 -4.194 1.00 0.33 N ATOM 101 CA ASN A 7 6.660 3.855 -5.078 1.00 0.39 C ATOM 102 C ASN A 7 5.618 2.768 -5.340 1.00 0.35 C ATOM 103 O ASN A 7 4.432 3.034 -5.360 1.00 0.39 O ATOM 104 CB ASN A 7 7.343 4.246 -6.388 1.00 0.53 C ATOM 105 CG ASN A 7 8.264 5.445 -6.154 1.00 0.61 C ATOM 106 OD1 ASN A 7 9.406 5.437 -6.569 1.00 1.12 O ATOM 107 ND2 ASN A 7 7.815 6.484 -5.505 1.00 1.35 N ATOM 0 H ASN A 7 8.690 3.380 -4.603 1.00 0.33 H new ATOM 0 HA ASN A 7 6.134 4.691 -4.616 1.00 0.39 H new ATOM 0 HB2 ASN A 7 7.918 3.404 -6.775 1.00 0.53 H new ATOM 0 HB3 ASN A 7 6.594 4.493 -7.140 1.00 0.53 H new ATOM 0 HD21 ASN A 7 8.422 7.288 -5.347 1.00 1.35 H new ATOM 0 HD22 ASN A 7 6.857 6.492 -5.156 1.00 1.35 H new ATOM 114 N ARG A 8 6.047 1.550 -5.553 1.00 0.35 N ATOM 115 CA ARG A 8 5.067 0.455 -5.833 1.00 0.40 C ATOM 116 C ARG A 8 4.098 0.290 -4.660 1.00 0.33 C ATOM 117 O ARG A 8 2.891 0.284 -4.840 1.00 0.37 O ATOM 118 CB ARG A 8 5.916 -0.798 -6.008 1.00 0.48 C ATOM 119 CG ARG A 8 6.744 -0.665 -7.287 1.00 1.09 C ATOM 120 CD ARG A 8 7.601 -1.917 -7.475 1.00 1.30 C ATOM 121 NE ARG A 8 6.631 -2.995 -7.811 1.00 1.95 N ATOM 122 CZ ARG A 8 6.986 -3.969 -8.597 1.00 2.36 C ATOM 123 NH1 ARG A 8 7.577 -5.021 -8.101 1.00 2.85 N ATOM 124 NH2 ARG A 8 6.747 -3.894 -9.877 1.00 2.93 N ATOM 0 H ARG A 8 7.027 1.267 -5.546 1.00 0.35 H new ATOM 0 HA ARG A 8 4.459 0.663 -6.713 1.00 0.40 H new ATOM 0 HB2 ARG A 8 6.572 -0.932 -5.147 1.00 0.48 H new ATOM 0 HB3 ARG A 8 5.278 -1.680 -6.063 1.00 0.48 H new ATOM 0 HG2 ARG A 8 6.086 -0.530 -8.146 1.00 1.09 H new ATOM 0 HG3 ARG A 8 7.380 0.218 -7.230 1.00 1.09 H new ATOM 0 HD2 ARG A 8 8.332 -1.780 -8.272 1.00 1.30 H new ATOM 0 HD3 ARG A 8 8.158 -2.155 -6.569 1.00 1.30 H new ATOM 0 HE ARG A 8 5.687 -2.970 -7.425 1.00 1.95 H new ATOM 0 HH11 ARG A 8 7.760 -5.078 -7.099 1.00 2.85 H new ATOM 0 HH12 ARG A 8 7.856 -5.786 -8.715 1.00 2.85 H new ATOM 0 HH21 ARG A 8 6.282 -3.072 -10.262 1.00 2.93 H new ATOM 0 HH22 ARG A 8 7.025 -4.658 -10.493 1.00 2.93 H new ATOM 138 N VAL A 9 4.612 0.181 -3.460 1.00 0.29 N ATOM 139 CA VAL A 9 3.712 0.042 -2.281 1.00 0.32 C ATOM 140 C VAL A 9 2.982 1.371 -2.059 1.00 0.29 C ATOM 141 O VAL A 9 1.804 1.406 -1.758 1.00 0.32 O ATOM 142 CB VAL A 9 4.616 -0.328 -1.093 1.00 0.41 C ATOM 143 CG1 VAL A 9 5.339 -1.646 -1.397 1.00 0.79 C ATOM 144 CG2 VAL A 9 5.653 0.773 -0.825 1.00 1.07 C ATOM 0 H VAL A 9 5.610 0.182 -3.249 1.00 0.29 H new ATOM 0 HA VAL A 9 2.949 -0.725 -2.415 1.00 0.32 H new ATOM 0 HB VAL A 9 3.993 -0.437 -0.205 1.00 0.41 H new ATOM 0 HG11 VAL A 9 5.981 -1.911 -0.557 1.00 0.79 H new ATOM 0 HG12 VAL A 9 4.605 -2.436 -1.556 1.00 0.79 H new ATOM 0 HG13 VAL A 9 5.946 -1.529 -2.295 1.00 0.79 H new ATOM 0 HG21 VAL A 9 6.279 0.486 0.020 1.00 1.07 H new ATOM 0 HG22 VAL A 9 6.276 0.909 -1.709 1.00 1.07 H new ATOM 0 HG23 VAL A 9 5.141 1.707 -0.596 1.00 1.07 H new ATOM 154 N ALA A 10 3.682 2.464 -2.226 1.00 0.28 N ATOM 155 CA ALA A 10 3.055 3.811 -2.052 1.00 0.34 C ATOM 156 C ALA A 10 1.895 3.996 -3.037 1.00 0.33 C ATOM 157 O ALA A 10 0.883 4.585 -2.709 1.00 0.36 O ATOM 158 CB ALA A 10 4.170 4.821 -2.341 1.00 0.42 C ATOM 0 H ALA A 10 4.670 2.482 -2.478 1.00 0.28 H new ATOM 0 HA ALA A 10 2.643 3.938 -1.051 1.00 0.34 H new ATOM 0 HB1 ALA A 10 3.781 5.833 -2.232 1.00 0.42 H new ATOM 0 HB2 ALA A 10 4.989 4.669 -1.638 1.00 0.42 H new ATOM 0 HB3 ALA A 10 4.534 4.680 -3.359 1.00 0.42 H new ATOM 164 N VAL A 11 2.045 3.510 -4.246 1.00 0.35 N ATOM 165 CA VAL A 11 0.956 3.672 -5.263 1.00 0.42 C ATOM 166 C VAL A 11 -0.338 3.007 -4.774 1.00 0.41 C ATOM 167 O VAL A 11 -1.394 3.612 -4.805 1.00 0.41 O ATOM 168 CB VAL A 11 1.497 2.987 -6.538 1.00 0.52 C ATOM 169 CG1 VAL A 11 0.370 2.738 -7.551 1.00 0.93 C ATOM 170 CG2 VAL A 11 2.543 3.895 -7.190 1.00 0.95 C ATOM 0 H VAL A 11 2.872 3.009 -4.573 1.00 0.35 H new ATOM 0 HA VAL A 11 0.708 4.718 -5.446 1.00 0.42 H new ATOM 0 HB VAL A 11 1.935 2.031 -6.253 1.00 0.52 H new ATOM 0 HG11 VAL A 11 0.779 2.255 -8.439 1.00 0.93 H new ATOM 0 HG12 VAL A 11 -0.386 2.093 -7.103 1.00 0.93 H new ATOM 0 HG13 VAL A 11 -0.084 3.689 -7.832 1.00 0.93 H new ATOM 0 HG21 VAL A 11 2.929 3.417 -8.091 1.00 0.95 H new ATOM 0 HG22 VAL A 11 2.084 4.848 -7.453 1.00 0.95 H new ATOM 0 HG23 VAL A 11 3.362 4.067 -6.491 1.00 0.95 H new ATOM 180 N GLN A 12 -0.273 1.774 -4.333 1.00 0.41 N ATOM 181 CA GLN A 12 -1.521 1.093 -3.858 1.00 0.43 C ATOM 182 C GLN A 12 -2.116 1.868 -2.675 1.00 0.39 C ATOM 183 O GLN A 12 -3.283 2.206 -2.674 1.00 0.41 O ATOM 184 CB GLN A 12 -1.078 -0.304 -3.425 1.00 0.49 C ATOM 185 CG GLN A 12 -2.309 -1.174 -3.169 1.00 0.95 C ATOM 186 CD GLN A 12 -3.023 -1.449 -4.494 1.00 1.11 C ATOM 187 OE1 GLN A 12 -2.479 -2.095 -5.368 1.00 1.61 O ATOM 188 NE2 GLN A 12 -4.229 -0.986 -4.681 1.00 1.84 N ATOM 0 H GLN A 12 0.578 1.214 -4.281 1.00 0.41 H new ATOM 0 HA GLN A 12 -2.290 1.046 -4.629 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -0.455 -0.755 -4.197 1.00 0.49 H new ATOM 0 HB3 GLN A 12 -0.470 -0.241 -2.522 1.00 0.49 H new ATOM 0 HG2 GLN A 12 -2.013 -2.113 -2.701 1.00 0.95 H new ATOM 0 HG3 GLN A 12 -2.985 -0.672 -2.477 1.00 0.95 H new ATOM 0 HE21 GLN A 12 -4.686 -0.444 -3.948 1.00 1.84 H new ATOM 0 HE22 GLN A 12 -4.714 -1.166 -5.560 1.00 1.84 H new ATOM 197 N GLY A 13 -1.315 2.112 -1.656 1.00 0.36 N ATOM 198 CA GLY A 13 -1.778 2.836 -0.415 1.00 0.36 C ATOM 199 C GLY A 13 -2.729 3.990 -0.783 1.00 0.34 C ATOM 200 O GLY A 13 -3.843 4.077 -0.304 1.00 0.34 O ATOM 0 H GLY A 13 -0.334 1.833 -1.631 1.00 0.36 H new ATOM 0 HA2 GLY A 13 -2.285 2.138 0.252 1.00 0.36 H new ATOM 0 HA3 GLY A 13 -0.917 3.226 0.127 1.00 0.36 H new ATOM 204 N ASP A 14 -2.271 4.872 -1.633 1.00 0.35 N ATOM 205 CA ASP A 14 -3.105 6.038 -2.062 1.00 0.36 C ATOM 206 C ASP A 14 -4.377 5.580 -2.783 1.00 0.33 C ATOM 207 O ASP A 14 -5.430 6.168 -2.620 1.00 0.34 O ATOM 208 CB ASP A 14 -2.215 6.844 -3.014 1.00 0.42 C ATOM 209 CG ASP A 14 -1.116 7.565 -2.223 1.00 0.48 C ATOM 210 OD1 ASP A 14 -1.293 7.762 -1.031 1.00 1.12 O ATOM 211 OD2 ASP A 14 -0.118 7.918 -2.829 1.00 1.00 O ATOM 0 H ASP A 14 -1.343 4.835 -2.054 1.00 0.35 H new ATOM 0 HA ASP A 14 -3.433 6.626 -1.205 1.00 0.36 H new ATOM 0 HB2 ASP A 14 -1.766 6.181 -3.754 1.00 0.42 H new ATOM 0 HB3 ASP A 14 -2.817 7.570 -3.560 1.00 0.42 H new ATOM 216 N VAL A 15 -4.289 4.550 -3.591 1.00 0.34 N ATOM 217 CA VAL A 15 -5.502 4.078 -4.338 1.00 0.35 C ATOM 218 C VAL A 15 -6.593 3.675 -3.340 1.00 0.33 C ATOM 219 O VAL A 15 -7.754 3.990 -3.521 1.00 0.32 O ATOM 220 CB VAL A 15 -5.024 2.863 -5.151 1.00 0.40 C ATOM 221 CG1 VAL A 15 -6.200 2.225 -5.902 1.00 0.45 C ATOM 222 CG2 VAL A 15 -3.967 3.314 -6.161 1.00 0.46 C ATOM 0 H VAL A 15 -3.437 4.018 -3.766 1.00 0.34 H new ATOM 0 HA VAL A 15 -5.926 4.847 -4.984 1.00 0.35 H new ATOM 0 HB VAL A 15 -4.599 2.127 -4.468 1.00 0.40 H new ATOM 0 HG11 VAL A 15 -5.845 1.367 -6.472 1.00 0.45 H new ATOM 0 HG12 VAL A 15 -6.954 1.898 -5.186 1.00 0.45 H new ATOM 0 HG13 VAL A 15 -6.637 2.956 -6.582 1.00 0.45 H new ATOM 0 HG21 VAL A 15 -3.626 2.455 -6.739 1.00 0.46 H new ATOM 0 HG22 VAL A 15 -4.399 4.055 -6.833 1.00 0.46 H new ATOM 0 HG23 VAL A 15 -3.122 3.753 -5.631 1.00 0.46 H new ATOM 232 N VAL A 16 -6.224 2.999 -2.283 1.00 0.34 N ATOM 233 CA VAL A 16 -7.237 2.596 -1.259 1.00 0.35 C ATOM 234 C VAL A 16 -7.894 3.855 -0.668 1.00 0.33 C ATOM 235 O VAL A 16 -9.102 3.942 -0.561 1.00 0.33 O ATOM 236 CB VAL A 16 -6.440 1.809 -0.206 1.00 0.41 C ATOM 237 CG1 VAL A 16 -7.306 1.521 1.027 1.00 0.70 C ATOM 238 CG2 VAL A 16 -5.986 0.485 -0.822 1.00 0.60 C ATOM 0 H VAL A 16 -5.267 2.708 -2.084 1.00 0.34 H new ATOM 0 HA VAL A 16 -8.047 1.989 -1.664 1.00 0.35 H new ATOM 0 HB VAL A 16 -5.580 2.402 0.105 1.00 0.41 H new ATOM 0 HG11 VAL A 16 -6.722 0.963 1.759 1.00 0.70 H new ATOM 0 HG12 VAL A 16 -7.637 2.462 1.467 1.00 0.70 H new ATOM 0 HG13 VAL A 16 -8.175 0.933 0.732 1.00 0.70 H new ATOM 0 HG21 VAL A 16 -5.419 -0.084 -0.085 1.00 0.60 H new ATOM 0 HG22 VAL A 16 -6.858 -0.090 -1.131 1.00 0.60 H new ATOM 0 HG23 VAL A 16 -5.356 0.684 -1.689 1.00 0.60 H new ATOM 248 N ARG A 17 -7.099 4.828 -0.289 1.00 0.34 N ATOM 249 CA ARG A 17 -7.669 6.087 0.288 1.00 0.36 C ATOM 250 C ARG A 17 -8.599 6.769 -0.724 1.00 0.32 C ATOM 251 O ARG A 17 -9.646 7.277 -0.370 1.00 0.33 O ATOM 252 CB ARG A 17 -6.462 6.979 0.603 1.00 0.41 C ATOM 253 CG ARG A 17 -6.946 8.283 1.245 1.00 1.01 C ATOM 254 CD ARG A 17 -5.748 9.092 1.748 1.00 1.36 C ATOM 255 NE ARG A 17 -6.346 10.265 2.445 1.00 1.99 N ATOM 256 CZ ARG A 17 -5.648 10.930 3.326 1.00 2.51 C ATOM 257 NH1 ARG A 17 -5.020 10.295 4.277 1.00 2.93 N ATOM 258 NH2 ARG A 17 -5.582 12.231 3.256 1.00 3.15 N ATOM 0 H ARG A 17 -6.081 4.805 -0.354 1.00 0.34 H new ATOM 0 HA ARG A 17 -8.265 5.890 1.179 1.00 0.36 H new ATOM 0 HB2 ARG A 17 -5.779 6.461 1.276 1.00 0.41 H new ATOM 0 HB3 ARG A 17 -5.907 7.194 -0.310 1.00 0.41 H new ATOM 0 HG2 ARG A 17 -7.512 8.868 0.520 1.00 1.01 H new ATOM 0 HG3 ARG A 17 -7.620 8.063 2.072 1.00 1.01 H new ATOM 0 HD2 ARG A 17 -5.129 8.503 2.425 1.00 1.36 H new ATOM 0 HD3 ARG A 17 -5.108 9.406 0.923 1.00 1.36 H new ATOM 0 HE ARG A 17 -7.303 10.549 2.234 1.00 1.99 H new ATOM 0 HH11 ARG A 17 -5.074 9.278 4.333 1.00 2.93 H new ATOM 0 HH12 ARG A 17 -4.475 10.816 4.964 1.00 2.93 H new ATOM 0 HH21 ARG A 17 -6.075 12.727 2.514 1.00 3.15 H new ATOM 0 HH22 ARG A 17 -5.037 12.752 3.943 1.00 3.15 H new ATOM 272 N GLU A 18 -8.215 6.793 -1.977 1.00 0.32 N ATOM 273 CA GLU A 18 -9.068 7.453 -3.015 1.00 0.33 C ATOM 274 C GLU A 18 -10.411 6.735 -3.166 1.00 0.30 C ATOM 275 O GLU A 18 -11.440 7.366 -3.297 1.00 0.35 O ATOM 276 CB GLU A 18 -8.269 7.366 -4.309 1.00 0.39 C ATOM 277 CG GLU A 18 -7.072 8.315 -4.237 1.00 1.06 C ATOM 278 CD GLU A 18 -6.235 8.182 -5.511 1.00 1.56 C ATOM 279 OE1 GLU A 18 -6.543 8.867 -6.473 1.00 2.23 O ATOM 280 OE2 GLU A 18 -5.300 7.399 -5.503 1.00 2.12 O ATOM 0 H GLU A 18 -7.348 6.384 -2.326 1.00 0.32 H new ATOM 0 HA GLU A 18 -9.299 8.483 -2.744 1.00 0.33 H new ATOM 0 HB2 GLU A 18 -7.926 6.344 -4.469 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -8.902 7.626 -5.157 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -7.416 9.343 -4.121 1.00 1.06 H new ATOM 0 HG3 GLU A 18 -6.463 8.083 -3.363 1.00 1.06 H new ATOM 287 N LEU A 19 -10.413 5.426 -3.143 1.00 0.28 N ATOM 288 CA LEU A 19 -11.701 4.675 -3.286 1.00 0.32 C ATOM 289 C LEU A 19 -12.668 5.045 -2.163 1.00 0.36 C ATOM 290 O LEU A 19 -13.842 5.268 -2.390 1.00 0.42 O ATOM 291 CB LEU A 19 -11.320 3.205 -3.194 1.00 0.34 C ATOM 292 CG LEU A 19 -10.558 2.792 -4.453 1.00 0.43 C ATOM 293 CD1 LEU A 19 -9.960 1.400 -4.249 1.00 1.02 C ATOM 294 CD2 LEU A 19 -11.527 2.753 -5.637 1.00 0.69 C ATOM 0 H LEU A 19 -9.582 4.845 -3.032 1.00 0.28 H new ATOM 0 HA LEU A 19 -12.204 4.909 -4.224 1.00 0.32 H new ATOM 0 HB2 LEU A 19 -10.704 3.033 -2.311 1.00 0.34 H new ATOM 0 HB3 LEU A 19 -12.215 2.593 -3.082 1.00 0.34 H new ATOM 0 HG LEU A 19 -9.761 3.509 -4.651 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -9.416 1.103 -5.146 1.00 1.02 H new ATOM 0 HD12 LEU A 19 -9.277 1.418 -3.399 1.00 1.02 H new ATOM 0 HD13 LEU A 19 -10.760 0.685 -4.056 1.00 1.02 H new ATOM 0 HD21 LEU A 19 -10.989 2.459 -6.538 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -12.319 2.032 -5.436 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -11.964 3.741 -5.782 1.00 0.69 H new ATOM 306 N LYS A 20 -12.176 5.118 -0.955 1.00 0.39 N ATOM 307 CA LYS A 20 -13.050 5.480 0.193 1.00 0.51 C ATOM 308 C LYS A 20 -13.534 6.910 0.006 1.00 0.57 C ATOM 309 O LYS A 20 -14.685 7.226 0.239 1.00 0.67 O ATOM 310 CB LYS A 20 -12.174 5.347 1.438 1.00 0.59 C ATOM 311 CG LYS A 20 -13.031 4.857 2.605 1.00 0.84 C ATOM 312 CD LYS A 20 -13.307 3.360 2.436 1.00 1.09 C ATOM 313 CE LYS A 20 -13.949 2.816 3.716 1.00 1.44 C ATOM 314 NZ LYS A 20 -13.724 1.342 3.679 1.00 2.08 N ATOM 0 H LYS A 20 -11.200 4.941 -0.715 1.00 0.39 H new ATOM 0 HA LYS A 20 -13.931 4.843 0.277 1.00 0.51 H new ATOM 0 HB2 LYS A 20 -11.359 4.648 1.251 1.00 0.59 H new ATOM 0 HB3 LYS A 20 -11.720 6.307 1.682 1.00 0.59 H new ATOM 0 HG2 LYS A 20 -12.519 5.040 3.550 1.00 0.84 H new ATOM 0 HG3 LYS A 20 -13.970 5.410 2.639 1.00 0.84 H new ATOM 0 HD2 LYS A 20 -13.968 3.194 1.585 1.00 1.09 H new ATOM 0 HD3 LYS A 20 -12.379 2.829 2.227 1.00 1.09 H new ATOM 0 HE2 LYS A 20 -13.495 3.260 4.602 1.00 1.44 H new ATOM 0 HE3 LYS A 20 -15.013 3.050 3.751 1.00 1.44 H new ATOM 0 HZ1 LYS A 20 -14.474 0.863 4.218 1.00 2.08 H new ATOM 0 HZ2 LYS A 20 -13.742 1.013 2.693 1.00 2.08 H new ATOM 0 HZ3 LYS A 20 -12.799 1.121 4.101 1.00 2.08 H new ATOM 328 N ALA A 21 -12.662 7.769 -0.457 1.00 0.55 N ATOM 329 CA ALA A 21 -13.066 9.181 -0.715 1.00 0.67 C ATOM 330 C ALA A 21 -14.162 9.191 -1.789 1.00 0.69 C ATOM 331 O ALA A 21 -14.965 10.102 -1.861 1.00 0.81 O ATOM 332 CB ALA A 21 -11.802 9.890 -1.209 1.00 0.67 C ATOM 0 H ALA A 21 -11.688 7.552 -0.667 1.00 0.55 H new ATOM 0 HA ALA A 21 -13.464 9.678 0.170 1.00 0.67 H new ATOM 0 HB1 ALA A 21 -12.029 10.935 -1.418 1.00 0.67 H new ATOM 0 HB2 ALA A 21 -11.029 9.833 -0.442 1.00 0.67 H new ATOM 0 HB3 ALA A 21 -11.446 9.407 -2.119 1.00 0.67 H new ATOM 338 N LYS A 22 -14.211 8.162 -2.612 1.00 0.62 N ATOM 339 CA LYS A 22 -15.270 8.088 -3.666 1.00 0.71 C ATOM 340 C LYS A 22 -16.535 7.408 -3.110 1.00 0.74 C ATOM 341 O LYS A 22 -17.428 7.065 -3.857 1.00 0.81 O ATOM 342 CB LYS A 22 -14.670 7.243 -4.789 1.00 0.73 C ATOM 343 CG LYS A 22 -13.551 8.020 -5.484 1.00 1.07 C ATOM 344 CD LYS A 22 -12.964 7.159 -6.604 1.00 1.07 C ATOM 345 CE LYS A 22 -11.838 7.921 -7.304 1.00 1.91 C ATOM 346 NZ LYS A 22 -11.075 6.875 -8.044 1.00 2.11 N ATOM 0 H LYS A 22 -13.563 7.375 -2.595 1.00 0.62 H new ATOM 0 HA LYS A 22 -15.563 9.079 -4.013 1.00 0.71 H new ATOM 0 HB2 LYS A 22 -14.279 6.309 -4.384 1.00 0.73 H new ATOM 0 HB3 LYS A 22 -15.443 6.979 -5.510 1.00 0.73 H new ATOM 0 HG2 LYS A 22 -13.939 8.954 -5.891 1.00 1.07 H new ATOM 0 HG3 LYS A 22 -12.774 8.284 -4.766 1.00 1.07 H new ATOM 0 HD2 LYS A 22 -12.583 6.223 -6.195 1.00 1.07 H new ATOM 0 HD3 LYS A 22 -13.742 6.900 -7.322 1.00 1.07 H new ATOM 0 HE2 LYS A 22 -12.234 8.677 -7.983 1.00 1.91 H new ATOM 0 HE3 LYS A 22 -11.204 8.439 -6.585 1.00 1.91 H new ATOM 0 HZ1 LYS A 22 -10.283 7.317 -8.552 1.00 2.11 H new ATOM 0 HZ2 LYS A 22 -10.706 6.173 -7.371 1.00 2.11 H new ATOM 0 HZ3 LYS A 22 -11.704 6.404 -8.725 1.00 2.11 H new ATOM 360 N LYS A 23 -16.607 7.194 -1.807 1.00 0.72 N ATOM 361 CA LYS A 23 -17.805 6.527 -1.185 1.00 0.79 C ATOM 362 C LYS A 23 -18.015 5.117 -1.748 1.00 0.77 C ATOM 363 O LYS A 23 -19.090 4.555 -1.647 1.00 0.85 O ATOM 364 CB LYS A 23 -19.004 7.414 -1.512 1.00 0.91 C ATOM 365 CG LYS A 23 -18.782 8.808 -0.920 1.00 0.97 C ATOM 366 CD LYS A 23 -19.986 9.699 -1.230 1.00 1.26 C ATOM 367 CE LYS A 23 -20.005 10.041 -2.722 1.00 1.53 C ATOM 368 NZ LYS A 23 -21.328 10.688 -2.950 1.00 2.28 N ATOM 0 H LYS A 23 -15.878 7.457 -1.144 1.00 0.72 H new ATOM 0 HA LYS A 23 -17.668 6.415 -0.109 1.00 0.79 H new ATOM 0 HB2 LYS A 23 -19.136 7.482 -2.592 1.00 0.91 H new ATOM 0 HB3 LYS A 23 -19.916 6.976 -1.106 1.00 0.91 H new ATOM 0 HG2 LYS A 23 -18.638 8.737 0.158 1.00 0.97 H new ATOM 0 HG3 LYS A 23 -17.875 9.249 -1.334 1.00 0.97 H new ATOM 0 HD2 LYS A 23 -20.909 9.189 -0.952 1.00 1.26 H new ATOM 0 HD3 LYS A 23 -19.936 10.613 -0.638 1.00 1.26 H new ATOM 0 HE2 LYS A 23 -19.187 10.712 -2.984 1.00 1.53 H new ATOM 0 HE3 LYS A 23 -19.892 9.146 -3.334 1.00 1.53 H new ATOM 0 HZ1 LYS A 23 -21.417 10.952 -3.952 1.00 2.28 H new ATOM 0 HZ2 LYS A 23 -22.087 10.024 -2.698 1.00 2.28 H new ATOM 0 HZ3 LYS A 23 -21.404 11.541 -2.359 1.00 2.28 H new ATOM 382 N ALA A 24 -16.997 4.543 -2.323 1.00 0.68 N ATOM 383 CA ALA A 24 -17.121 3.158 -2.882 1.00 0.70 C ATOM 384 C ALA A 24 -17.479 2.168 -1.759 1.00 0.71 C ATOM 385 O ALA A 24 -17.324 2.485 -0.596 1.00 0.71 O ATOM 386 CB ALA A 24 -15.742 2.829 -3.458 1.00 0.62 C ATOM 0 H ALA A 24 -16.078 4.971 -2.433 1.00 0.68 H new ATOM 0 HA ALA A 24 -17.903 3.089 -3.638 1.00 0.70 H new ATOM 0 HB1 ALA A 24 -15.756 1.827 -3.886 1.00 0.62 H new ATOM 0 HB2 ALA A 24 -15.490 3.552 -4.234 1.00 0.62 H new ATOM 0 HB3 ALA A 24 -14.996 2.874 -2.664 1.00 0.62 H new ATOM 392 N PRO A 25 -17.947 0.995 -2.133 1.00 0.77 N ATOM 393 CA PRO A 25 -18.319 -0.024 -1.118 1.00 0.82 C ATOM 394 C PRO A 25 -17.062 -0.629 -0.483 1.00 0.71 C ATOM 395 O PRO A 25 -15.978 -0.546 -1.028 1.00 0.60 O ATOM 396 CB PRO A 25 -19.080 -1.075 -1.920 1.00 0.93 C ATOM 397 CG PRO A 25 -18.576 -0.934 -3.320 1.00 0.91 C ATOM 398 CD PRO A 25 -18.173 0.507 -3.504 1.00 0.84 C ATOM 0 HA PRO A 25 -18.909 0.386 -0.298 1.00 0.82 H new ATOM 0 HB2 PRO A 25 -18.895 -2.077 -1.533 1.00 0.93 H new ATOM 0 HB3 PRO A 25 -20.156 -0.907 -1.869 1.00 0.93 H new ATOM 0 HG2 PRO A 25 -17.727 -1.596 -3.492 1.00 0.91 H new ATOM 0 HG3 PRO A 25 -19.348 -1.212 -4.037 1.00 0.91 H new ATOM 0 HD2 PRO A 25 -17.272 0.594 -4.112 1.00 0.84 H new ATOM 0 HD3 PRO A 25 -18.954 1.078 -4.007 1.00 0.84 H new ATOM 406 N LYS A 26 -17.206 -1.231 0.669 1.00 0.76 N ATOM 407 CA LYS A 26 -16.030 -1.845 1.364 1.00 0.68 C ATOM 408 C LYS A 26 -15.339 -2.879 0.466 1.00 0.60 C ATOM 409 O LYS A 26 -14.148 -3.104 0.575 1.00 0.52 O ATOM 410 CB LYS A 26 -16.604 -2.522 2.609 1.00 0.82 C ATOM 411 CG LYS A 26 -17.071 -1.453 3.598 1.00 0.93 C ATOM 412 CD LYS A 26 -17.647 -2.125 4.846 1.00 1.22 C ATOM 413 CE LYS A 26 -18.113 -1.052 5.832 1.00 1.61 C ATOM 414 NZ LYS A 26 -19.252 -1.672 6.566 1.00 2.00 N ATOM 0 H LYS A 26 -18.093 -1.325 1.163 1.00 0.76 H new ATOM 0 HA LYS A 26 -15.278 -1.096 1.613 1.00 0.68 H new ATOM 0 HB2 LYS A 26 -17.438 -3.168 2.334 1.00 0.82 H new ATOM 0 HB3 LYS A 26 -15.849 -3.157 3.072 1.00 0.82 H new ATOM 0 HG2 LYS A 26 -16.237 -0.808 3.872 1.00 0.93 H new ATOM 0 HG3 LYS A 26 -17.825 -0.818 3.133 1.00 0.93 H new ATOM 0 HD2 LYS A 26 -18.482 -2.770 4.572 1.00 1.22 H new ATOM 0 HD3 LYS A 26 -16.893 -2.760 5.312 1.00 1.22 H new ATOM 0 HE2 LYS A 26 -17.312 -0.768 6.514 1.00 1.61 H new ATOM 0 HE3 LYS A 26 -18.425 -0.146 5.312 1.00 1.61 H new ATOM 0 HZ1 LYS A 26 -19.626 -0.996 7.262 1.00 2.00 H new ATOM 0 HZ2 LYS A 26 -20.002 -1.926 5.892 1.00 2.00 H new ATOM 0 HZ3 LYS A 26 -18.924 -2.528 7.057 1.00 2.00 H new ATOM 428 N GLU A 27 -16.077 -3.518 -0.410 1.00 0.66 N ATOM 429 CA GLU A 27 -15.461 -4.552 -1.305 1.00 0.65 C ATOM 430 C GLU A 27 -14.306 -3.950 -2.113 1.00 0.56 C ATOM 431 O GLU A 27 -13.281 -4.580 -2.300 1.00 0.55 O ATOM 432 CB GLU A 27 -16.584 -5.007 -2.237 1.00 0.78 C ATOM 433 CG GLU A 27 -17.573 -5.871 -1.455 1.00 1.25 C ATOM 434 CD GLU A 27 -18.768 -6.212 -2.347 1.00 1.61 C ATOM 435 OE1 GLU A 27 -18.671 -7.174 -3.092 1.00 2.22 O ATOM 436 OE2 GLU A 27 -19.759 -5.504 -2.274 1.00 2.08 O ATOM 0 H GLU A 27 -17.077 -3.370 -0.545 1.00 0.66 H new ATOM 0 HA GLU A 27 -15.046 -5.382 -0.733 1.00 0.65 H new ATOM 0 HB2 GLU A 27 -17.095 -4.141 -2.659 1.00 0.78 H new ATOM 0 HB3 GLU A 27 -16.172 -5.572 -3.073 1.00 0.78 H new ATOM 0 HG2 GLU A 27 -17.085 -6.785 -1.117 1.00 1.25 H new ATOM 0 HG3 GLU A 27 -17.910 -5.341 -0.564 1.00 1.25 H new ATOM 443 N ASP A 28 -14.459 -2.740 -2.587 1.00 0.53 N ATOM 444 CA ASP A 28 -13.361 -2.100 -3.376 1.00 0.49 C ATOM 445 C ASP A 28 -12.179 -1.751 -2.468 1.00 0.39 C ATOM 446 O ASP A 28 -11.033 -1.964 -2.819 1.00 0.36 O ATOM 447 CB ASP A 28 -13.973 -0.823 -3.957 1.00 0.52 C ATOM 448 CG ASP A 28 -14.798 -1.167 -5.200 1.00 0.68 C ATOM 449 OD1 ASP A 28 -14.423 -2.095 -5.899 1.00 1.46 O ATOM 450 OD2 ASP A 28 -15.791 -0.498 -5.431 1.00 1.05 O ATOM 0 H ASP A 28 -15.294 -2.168 -2.463 1.00 0.53 H new ATOM 0 HA ASP A 28 -12.982 -2.765 -4.152 1.00 0.49 H new ATOM 0 HB2 ASP A 28 -14.604 -0.339 -3.212 1.00 0.52 H new ATOM 0 HB3 ASP A 28 -13.185 -0.115 -4.216 1.00 0.52 H new ATOM 455 N VAL A 29 -12.452 -1.210 -1.310 1.00 0.37 N ATOM 456 CA VAL A 29 -11.348 -0.834 -0.373 1.00 0.32 C ATOM 457 C VAL A 29 -10.649 -2.088 0.171 1.00 0.29 C ATOM 458 O VAL A 29 -9.435 -2.167 0.185 1.00 0.27 O ATOM 459 CB VAL A 29 -12.034 -0.043 0.751 1.00 0.38 C ATOM 460 CG1 VAL A 29 -11.037 0.251 1.881 1.00 0.57 C ATOM 461 CG2 VAL A 29 -12.565 1.277 0.182 1.00 0.65 C ATOM 0 H VAL A 29 -13.393 -1.011 -0.970 1.00 0.37 H new ATOM 0 HA VAL A 29 -10.572 -0.245 -0.862 1.00 0.32 H new ATOM 0 HB VAL A 29 -12.857 -0.634 1.154 1.00 0.38 H new ATOM 0 HG11 VAL A 29 -11.537 0.812 2.671 1.00 0.57 H new ATOM 0 HG12 VAL A 29 -10.659 -0.688 2.286 1.00 0.57 H new ATOM 0 HG13 VAL A 29 -10.206 0.838 1.489 1.00 0.57 H new ATOM 0 HG21 VAL A 29 -13.054 1.844 0.974 1.00 0.65 H new ATOM 0 HG22 VAL A 29 -11.736 1.858 -0.223 1.00 0.65 H new ATOM 0 HG23 VAL A 29 -13.283 1.069 -0.611 1.00 0.65 H new ATOM 471 N ASP A 30 -11.402 -3.059 0.629 1.00 0.34 N ATOM 472 CA ASP A 30 -10.769 -4.297 1.184 1.00 0.37 C ATOM 473 C ASP A 30 -9.914 -4.982 0.116 1.00 0.34 C ATOM 474 O ASP A 30 -8.802 -5.400 0.377 1.00 0.34 O ATOM 475 CB ASP A 30 -11.937 -5.197 1.602 1.00 0.45 C ATOM 476 CG ASP A 30 -12.612 -4.624 2.854 1.00 0.51 C ATOM 477 OD1 ASP A 30 -11.938 -3.949 3.616 1.00 1.02 O ATOM 478 OD2 ASP A 30 -13.792 -4.878 3.033 1.00 1.33 O ATOM 0 H ASP A 30 -12.422 -3.049 0.643 1.00 0.34 H new ATOM 0 HA ASP A 30 -10.109 -4.078 2.023 1.00 0.37 H new ATOM 0 HB2 ASP A 30 -12.660 -5.271 0.790 1.00 0.45 H new ATOM 0 HB3 ASP A 30 -11.577 -6.206 1.801 1.00 0.45 H new ATOM 483 N ALA A 31 -10.420 -5.087 -1.085 1.00 0.36 N ATOM 484 CA ALA A 31 -9.632 -5.733 -2.178 1.00 0.38 C ATOM 485 C ALA A 31 -8.350 -4.942 -2.441 1.00 0.33 C ATOM 486 O ALA A 31 -7.269 -5.495 -2.508 1.00 0.36 O ATOM 487 CB ALA A 31 -10.542 -5.707 -3.408 1.00 0.46 C ATOM 0 H ALA A 31 -11.345 -4.754 -1.357 1.00 0.36 H new ATOM 0 HA ALA A 31 -9.334 -6.749 -1.921 1.00 0.38 H new ATOM 0 HB1 ALA A 31 -10.027 -6.167 -4.252 1.00 0.46 H new ATOM 0 HB2 ALA A 31 -11.456 -6.261 -3.196 1.00 0.46 H new ATOM 0 HB3 ALA A 31 -10.792 -4.675 -3.654 1.00 0.46 H new ATOM 493 N ALA A 32 -8.471 -3.648 -2.599 1.00 0.32 N ATOM 494 CA ALA A 32 -7.266 -2.805 -2.870 1.00 0.34 C ATOM 495 C ALA A 32 -6.304 -2.842 -1.681 1.00 0.31 C ATOM 496 O ALA A 32 -5.106 -2.967 -1.856 1.00 0.36 O ATOM 497 CB ALA A 32 -7.802 -1.388 -3.087 1.00 0.39 C ATOM 0 H ALA A 32 -9.353 -3.138 -2.552 1.00 0.32 H new ATOM 0 HA ALA A 32 -6.708 -3.163 -3.735 1.00 0.34 H new ATOM 0 HB1 ALA A 32 -6.972 -0.712 -3.292 1.00 0.39 H new ATOM 0 HB2 ALA A 32 -8.489 -1.385 -3.933 1.00 0.39 H new ATOM 0 HB3 ALA A 32 -8.327 -1.057 -2.191 1.00 0.39 H new ATOM 503 N VAL A 33 -6.812 -2.746 -0.475 1.00 0.26 N ATOM 504 CA VAL A 33 -5.908 -2.791 0.712 1.00 0.29 C ATOM 505 C VAL A 33 -5.319 -4.201 0.821 1.00 0.31 C ATOM 506 O VAL A 33 -4.169 -4.376 1.177 1.00 0.35 O ATOM 507 CB VAL A 33 -6.784 -2.372 1.925 1.00 0.31 C ATOM 508 CG1 VAL A 33 -7.402 -3.570 2.675 1.00 0.55 C ATOM 509 CG2 VAL A 33 -5.923 -1.565 2.898 1.00 0.57 C ATOM 0 H VAL A 33 -7.804 -2.639 -0.265 1.00 0.26 H new ATOM 0 HA VAL A 33 -5.054 -2.116 0.650 1.00 0.29 H new ATOM 0 HB VAL A 33 -7.612 -1.780 1.535 1.00 0.31 H new ATOM 0 HG11 VAL A 33 -8.001 -3.207 3.510 1.00 0.55 H new ATOM 0 HG12 VAL A 33 -8.036 -4.138 1.994 1.00 0.55 H new ATOM 0 HG13 VAL A 33 -6.607 -4.213 3.052 1.00 0.55 H new ATOM 0 HG21 VAL A 33 -6.526 -1.264 3.755 1.00 0.57 H new ATOM 0 HG22 VAL A 33 -5.088 -2.177 3.239 1.00 0.57 H new ATOM 0 HG23 VAL A 33 -5.540 -0.677 2.395 1.00 0.57 H new ATOM 519 N LYS A 34 -6.094 -5.207 0.475 1.00 0.30 N ATOM 520 CA LYS A 34 -5.567 -6.608 0.516 1.00 0.34 C ATOM 521 C LYS A 34 -4.375 -6.676 -0.433 1.00 0.35 C ATOM 522 O LYS A 34 -3.352 -7.265 -0.143 1.00 0.38 O ATOM 523 CB LYS A 34 -6.709 -7.497 0.020 1.00 0.35 C ATOM 524 CG LYS A 34 -6.276 -8.962 0.085 1.00 1.04 C ATOM 525 CD LYS A 34 -6.130 -9.379 1.549 1.00 1.51 C ATOM 526 CE LYS A 34 -5.802 -10.871 1.632 1.00 2.23 C ATOM 527 NZ LYS A 34 -5.918 -11.203 3.079 1.00 2.82 N ATOM 0 H LYS A 34 -7.063 -5.117 0.168 1.00 0.30 H new ATOM 0 HA LYS A 34 -5.244 -6.924 1.508 1.00 0.34 H new ATOM 0 HB2 LYS A 34 -7.598 -7.341 0.631 1.00 0.35 H new ATOM 0 HB3 LYS A 34 -6.975 -7.230 -1.003 1.00 0.35 H new ATOM 0 HG2 LYS A 34 -7.011 -9.593 -0.414 1.00 1.04 H new ATOM 0 HG3 LYS A 34 -5.331 -9.098 -0.440 1.00 1.04 H new ATOM 0 HD2 LYS A 34 -5.341 -8.797 2.026 1.00 1.51 H new ATOM 0 HD3 LYS A 34 -7.053 -9.169 2.090 1.00 1.51 H new ATOM 0 HE2 LYS A 34 -6.494 -11.463 1.033 1.00 2.23 H new ATOM 0 HE3 LYS A 34 -4.799 -11.078 1.257 1.00 2.23 H new ATOM 0 HZ1 LYS A 34 -5.708 -12.211 3.222 1.00 2.82 H new ATOM 0 HZ2 LYS A 34 -5.243 -10.628 3.622 1.00 2.82 H new ATOM 0 HZ3 LYS A 34 -6.885 -11.001 3.405 1.00 2.82 H new ATOM 541 N GLN A 35 -4.508 -6.020 -1.556 1.00 0.36 N ATOM 542 CA GLN A 35 -3.395 -5.960 -2.549 1.00 0.40 C ATOM 543 C GLN A 35 -2.189 -5.303 -1.876 1.00 0.41 C ATOM 544 O GLN A 35 -1.057 -5.705 -2.052 1.00 0.40 O ATOM 545 CB GLN A 35 -3.926 -5.074 -3.682 1.00 0.47 C ATOM 546 CG GLN A 35 -3.101 -5.303 -4.950 1.00 0.56 C ATOM 547 CD GLN A 35 -3.780 -4.612 -6.137 1.00 1.04 C ATOM 548 OE1 GLN A 35 -4.954 -4.298 -6.086 1.00 1.73 O ATOM 549 NE2 GLN A 35 -3.088 -4.364 -7.216 1.00 1.71 N ATOM 0 H GLN A 35 -5.352 -5.517 -1.831 1.00 0.36 H new ATOM 0 HA GLN A 35 -3.088 -6.938 -2.919 1.00 0.40 H new ATOM 0 HB2 GLN A 35 -4.975 -5.302 -3.873 1.00 0.47 H new ATOM 0 HB3 GLN A 35 -3.876 -4.025 -3.389 1.00 0.47 H new ATOM 0 HG2 GLN A 35 -2.093 -4.911 -4.816 1.00 0.56 H new ATOM 0 HG3 GLN A 35 -3.004 -6.371 -5.145 1.00 0.56 H new ATOM 0 HE21 GLN A 35 -2.103 -4.626 -7.262 1.00 1.71 H new ATOM 0 HE22 GLN A 35 -3.532 -3.908 -8.013 1.00 1.71 H new ATOM 558 N LEU A 36 -2.451 -4.289 -1.091 1.00 0.47 N ATOM 559 CA LEU A 36 -1.354 -3.570 -0.367 1.00 0.55 C ATOM 560 C LEU A 36 -0.560 -4.554 0.502 1.00 0.52 C ATOM 561 O LEU A 36 0.656 -4.542 0.516 1.00 0.53 O ATOM 562 CB LEU A 36 -2.068 -2.542 0.529 1.00 0.72 C ATOM 563 CG LEU A 36 -1.567 -1.121 0.251 1.00 0.59 C ATOM 564 CD1 LEU A 36 -2.223 -0.158 1.242 1.00 1.53 C ATOM 565 CD2 LEU A 36 -0.043 -1.046 0.420 1.00 1.26 C ATOM 0 H LEU A 36 -3.387 -3.923 -0.918 1.00 0.47 H new ATOM 0 HA LEU A 36 -0.652 -3.101 -1.056 1.00 0.55 H new ATOM 0 HB2 LEU A 36 -3.143 -2.591 0.358 1.00 0.72 H new ATOM 0 HB3 LEU A 36 -1.901 -2.791 1.577 1.00 0.72 H new ATOM 0 HG LEU A 36 -1.825 -0.850 -0.773 1.00 0.59 H new ATOM 0 HD11 LEU A 36 -1.872 0.856 1.051 1.00 1.53 H new ATOM 0 HD12 LEU A 36 -3.306 -0.195 1.123 1.00 1.53 H new ATOM 0 HD13 LEU A 36 -1.960 -0.448 2.259 1.00 1.53 H new ATOM 0 HD21 LEU A 36 0.296 -0.030 0.219 1.00 1.26 H new ATOM 0 HD22 LEU A 36 0.224 -1.322 1.440 1.00 1.26 H new ATOM 0 HD23 LEU A 36 0.435 -1.733 -0.279 1.00 1.26 H new ATOM 577 N LEU A 37 -1.247 -5.412 1.222 1.00 0.51 N ATOM 578 CA LEU A 37 -0.542 -6.408 2.091 1.00 0.53 C ATOM 579 C LEU A 37 0.412 -7.248 1.248 1.00 0.47 C ATOM 580 O LEU A 37 1.504 -7.562 1.669 1.00 0.48 O ATOM 581 CB LEU A 37 -1.635 -7.277 2.700 1.00 0.59 C ATOM 582 CG LEU A 37 -2.193 -6.599 3.952 1.00 0.75 C ATOM 583 CD1 LEU A 37 -3.572 -7.178 4.274 1.00 1.36 C ATOM 584 CD2 LEU A 37 -1.251 -6.856 5.131 1.00 1.24 C ATOM 0 H LEU A 37 -2.265 -5.465 1.245 1.00 0.51 H new ATOM 0 HA LEU A 37 0.053 -5.925 2.866 1.00 0.53 H new ATOM 0 HB2 LEU A 37 -2.433 -7.437 1.975 1.00 0.59 H new ATOM 0 HB3 LEU A 37 -1.234 -8.258 2.954 1.00 0.59 H new ATOM 0 HG LEU A 37 -2.278 -5.527 3.777 1.00 0.75 H new ATOM 0 HD11 LEU A 37 -3.970 -6.695 5.166 1.00 1.36 H new ATOM 0 HD12 LEU A 37 -4.245 -7.002 3.435 1.00 1.36 H new ATOM 0 HD13 LEU A 37 -3.484 -8.250 4.450 1.00 1.36 H new ATOM 0 HD21 LEU A 37 -1.647 -6.374 6.025 1.00 1.24 H new ATOM 0 HD22 LEU A 37 -1.169 -7.929 5.304 1.00 1.24 H new ATOM 0 HD23 LEU A 37 -0.266 -6.449 4.905 1.00 1.24 H new ATOM 596 N SER A 38 0.013 -7.594 0.052 1.00 0.41 N ATOM 597 CA SER A 38 0.913 -8.390 -0.838 1.00 0.39 C ATOM 598 C SER A 38 2.186 -7.584 -1.116 1.00 0.37 C ATOM 599 O SER A 38 3.279 -8.117 -1.131 1.00 0.37 O ATOM 600 CB SER A 38 0.122 -8.625 -2.126 1.00 0.42 C ATOM 601 OG SER A 38 0.920 -9.372 -3.035 1.00 1.31 O ATOM 0 H SER A 38 -0.896 -7.361 -0.348 1.00 0.41 H new ATOM 0 HA SER A 38 1.215 -9.337 -0.390 1.00 0.39 H new ATOM 0 HB2 SER A 38 -0.801 -9.162 -1.907 1.00 0.42 H new ATOM 0 HB3 SER A 38 -0.162 -7.672 -2.571 1.00 0.42 H new ATOM 0 HG SER A 38 0.417 -9.526 -3.862 1.00 1.31 H new ATOM 607 N LEU A 39 2.045 -6.295 -1.321 1.00 0.39 N ATOM 608 CA LEU A 39 3.244 -5.439 -1.580 1.00 0.43 C ATOM 609 C LEU A 39 4.105 -5.413 -0.321 1.00 0.44 C ATOM 610 O LEU A 39 5.275 -5.742 -0.338 1.00 0.42 O ATOM 611 CB LEU A 39 2.712 -4.022 -1.866 1.00 0.54 C ATOM 612 CG LEU A 39 1.647 -4.032 -2.975 1.00 0.57 C ATOM 613 CD1 LEU A 39 1.177 -2.598 -3.239 1.00 0.72 C ATOM 614 CD2 LEU A 39 2.238 -4.619 -4.261 1.00 0.61 C ATOM 0 H LEU A 39 1.153 -5.801 -1.320 1.00 0.39 H new ATOM 0 HA LEU A 39 3.841 -5.812 -2.412 1.00 0.43 H new ATOM 0 HB2 LEU A 39 2.286 -3.602 -0.955 1.00 0.54 H new ATOM 0 HB3 LEU A 39 3.538 -3.375 -2.160 1.00 0.54 H new ATOM 0 HG LEU A 39 0.803 -4.644 -2.657 1.00 0.57 H new ATOM 0 HD11 LEU A 39 0.422 -2.602 -4.025 1.00 0.72 H new ATOM 0 HD12 LEU A 39 0.750 -2.181 -2.327 1.00 0.72 H new ATOM 0 HD13 LEU A 39 2.025 -1.989 -3.553 1.00 0.72 H new ATOM 0 HD21 LEU A 39 1.478 -4.623 -5.042 1.00 0.61 H new ATOM 0 HD22 LEU A 39 3.085 -4.013 -4.582 1.00 0.61 H new ATOM 0 HD23 LEU A 39 2.572 -5.640 -4.075 1.00 0.61 H new ATOM 626 N LYS A 40 3.509 -5.033 0.777 1.00 0.55 N ATOM 627 CA LYS A 40 4.246 -4.986 2.075 1.00 0.65 C ATOM 628 C LYS A 40 4.768 -6.384 2.422 1.00 0.60 C ATOM 629 O LYS A 40 5.838 -6.540 2.979 1.00 0.64 O ATOM 630 CB LYS A 40 3.210 -4.520 3.103 1.00 0.85 C ATOM 631 CG LYS A 40 3.856 -4.431 4.485 1.00 1.33 C ATOM 632 CD LYS A 40 2.869 -3.796 5.465 1.00 1.42 C ATOM 633 CE LYS A 40 1.827 -4.835 5.884 1.00 2.23 C ATOM 634 NZ LYS A 40 2.432 -5.532 7.052 1.00 2.38 N ATOM 0 H LYS A 40 2.531 -4.749 0.831 1.00 0.55 H new ATOM 0 HA LYS A 40 5.109 -4.320 2.046 1.00 0.65 H new ATOM 0 HB2 LYS A 40 2.810 -3.548 2.815 1.00 0.85 H new ATOM 0 HB3 LYS A 40 2.371 -5.215 3.128 1.00 0.85 H new ATOM 0 HG2 LYS A 40 4.141 -5.425 4.831 1.00 1.33 H new ATOM 0 HG3 LYS A 40 4.769 -3.837 4.435 1.00 1.33 H new ATOM 0 HD2 LYS A 40 3.399 -3.423 6.341 1.00 1.42 H new ATOM 0 HD3 LYS A 40 2.379 -2.940 5.001 1.00 1.42 H new ATOM 0 HE2 LYS A 40 0.882 -4.362 6.152 1.00 2.23 H new ATOM 0 HE3 LYS A 40 1.616 -5.532 5.073 1.00 2.23 H new ATOM 0 HZ1 LYS A 40 1.777 -6.262 7.398 1.00 2.38 H new ATOM 0 HZ2 LYS A 40 3.327 -5.978 6.765 1.00 2.38 H new ATOM 0 HZ3 LYS A 40 2.616 -4.844 7.810 1.00 2.38 H new ATOM 648 N ALA A 41 4.001 -7.396 2.105 1.00 0.59 N ATOM 649 CA ALA A 41 4.418 -8.796 2.420 1.00 0.64 C ATOM 650 C ALA A 41 5.734 -9.124 1.721 1.00 0.59 C ATOM 651 O ALA A 41 6.627 -9.695 2.318 1.00 0.67 O ATOM 652 CB ALA A 41 3.295 -9.684 1.881 1.00 0.69 C ATOM 0 H ALA A 41 3.098 -7.312 1.638 1.00 0.59 H new ATOM 0 HA ALA A 41 4.576 -8.944 3.488 1.00 0.64 H new ATOM 0 HB1 ALA A 41 3.532 -10.730 2.077 1.00 0.69 H new ATOM 0 HB2 ALA A 41 2.358 -9.426 2.375 1.00 0.69 H new ATOM 0 HB3 ALA A 41 3.193 -9.530 0.807 1.00 0.69 H new ATOM 658 N GLU A 42 5.880 -8.751 0.468 1.00 0.52 N ATOM 659 CA GLU A 42 7.168 -9.032 -0.239 1.00 0.59 C ATOM 660 C GLU A 42 8.310 -8.335 0.503 1.00 0.61 C ATOM 661 O GLU A 42 9.324 -8.932 0.811 1.00 0.73 O ATOM 662 CB GLU A 42 6.991 -8.464 -1.647 1.00 0.61 C ATOM 663 CG GLU A 42 5.985 -9.325 -2.416 1.00 0.68 C ATOM 664 CD GLU A 42 6.573 -10.723 -2.631 1.00 1.22 C ATOM 665 OE1 GLU A 42 7.674 -10.807 -3.151 1.00 1.90 O ATOM 666 OE2 GLU A 42 5.916 -11.684 -2.266 1.00 1.79 O ATOM 0 H GLU A 42 5.171 -8.271 -0.087 1.00 0.52 H new ATOM 0 HA GLU A 42 7.409 -10.094 -0.277 1.00 0.59 H new ATOM 0 HB2 GLU A 42 6.640 -7.433 -1.595 1.00 0.61 H new ATOM 0 HB3 GLU A 42 7.948 -8.449 -2.169 1.00 0.61 H new ATOM 0 HG2 GLU A 42 5.049 -9.393 -1.862 1.00 0.68 H new ATOM 0 HG3 GLU A 42 5.754 -8.864 -3.376 1.00 0.68 H new ATOM 673 N TYR A 43 8.126 -7.080 0.822 1.00 0.56 N ATOM 674 CA TYR A 43 9.169 -6.328 1.585 1.00 0.66 C ATOM 675 C TYR A 43 9.393 -7.011 2.943 1.00 0.73 C ATOM 676 O TYR A 43 10.504 -7.128 3.422 1.00 0.86 O ATOM 677 CB TYR A 43 8.593 -4.920 1.771 1.00 0.69 C ATOM 678 CG TYR A 43 9.699 -3.896 1.679 1.00 0.83 C ATOM 679 CD1 TYR A 43 10.810 -3.983 2.525 1.00 1.42 C ATOM 680 CD2 TYR A 43 9.611 -2.856 0.744 1.00 1.68 C ATOM 681 CE1 TYR A 43 11.833 -3.031 2.437 1.00 1.65 C ATOM 682 CE2 TYR A 43 10.634 -1.904 0.657 1.00 1.98 C ATOM 683 CZ TYR A 43 11.745 -1.992 1.504 1.00 1.59 C ATOM 684 OH TYR A 43 12.753 -1.053 1.420 1.00 2.03 O ATOM 0 H TYR A 43 7.294 -6.540 0.586 1.00 0.56 H new ATOM 0 HA TYR A 43 10.130 -6.298 1.072 1.00 0.66 H new ATOM 0 HB2 TYR A 43 7.839 -4.723 1.009 1.00 0.69 H new ATOM 0 HB3 TYR A 43 8.096 -4.846 2.738 1.00 0.69 H new ATOM 0 HD1 TYR A 43 10.879 -4.784 3.246 1.00 1.42 H new ATOM 0 HD2 TYR A 43 8.754 -2.789 0.090 1.00 1.68 H new ATOM 0 HE1 TYR A 43 12.691 -3.099 3.090 1.00 1.65 H new ATOM 0 HE2 TYR A 43 10.566 -1.102 -0.063 1.00 1.98 H new ATOM 0 HH TYR A 43 12.536 -0.402 0.721 1.00 2.03 H new ATOM 694 N LYS A 44 8.326 -7.458 3.560 1.00 0.73 N ATOM 695 CA LYS A 44 8.431 -8.133 4.894 1.00 0.89 C ATOM 696 C LYS A 44 9.311 -9.386 4.807 1.00 0.98 C ATOM 697 O LYS A 44 10.050 -9.700 5.720 1.00 1.13 O ATOM 698 CB LYS A 44 6.996 -8.532 5.267 1.00 0.95 C ATOM 699 CG LYS A 44 6.984 -9.145 6.673 1.00 1.37 C ATOM 700 CD LYS A 44 5.555 -9.548 7.056 1.00 1.45 C ATOM 701 CE LYS A 44 5.555 -10.153 8.463 1.00 2.00 C ATOM 702 NZ LYS A 44 4.123 -10.436 8.765 1.00 2.12 N ATOM 0 H LYS A 44 7.377 -7.384 3.193 1.00 0.73 H new ATOM 0 HA LYS A 44 8.884 -7.474 5.634 1.00 0.89 H new ATOM 0 HB2 LYS A 44 6.344 -7.659 5.234 1.00 0.95 H new ATOM 0 HB3 LYS A 44 6.607 -9.248 4.543 1.00 0.95 H new ATOM 0 HG2 LYS A 44 7.637 -10.017 6.704 1.00 1.37 H new ATOM 0 HG3 LYS A 44 7.374 -8.428 7.395 1.00 1.37 H new ATOM 0 HD2 LYS A 44 4.899 -8.678 7.023 1.00 1.45 H new ATOM 0 HD3 LYS A 44 5.164 -10.269 6.338 1.00 1.45 H new ATOM 0 HE2 LYS A 44 6.153 -11.064 8.500 1.00 2.00 H new ATOM 0 HE3 LYS A 44 5.982 -9.461 9.189 1.00 2.00 H new ATOM 0 HZ1 LYS A 44 4.044 -10.853 9.715 1.00 2.12 H new ATOM 0 HZ2 LYS A 44 3.579 -9.550 8.729 1.00 2.12 H new ATOM 0 HZ3 LYS A 44 3.745 -11.103 8.062 1.00 2.12 H new ATOM 716 N GLU A 45 9.206 -10.118 3.730 1.00 0.96 N ATOM 717 CA GLU A 45 10.003 -11.380 3.584 1.00 1.12 C ATOM 718 C GLU A 45 11.512 -11.125 3.687 1.00 1.23 C ATOM 719 O GLU A 45 12.229 -11.914 4.276 1.00 1.40 O ATOM 720 CB GLU A 45 9.645 -11.913 2.195 1.00 1.12 C ATOM 721 CG GLU A 45 8.213 -12.449 2.211 1.00 1.13 C ATOM 722 CD GLU A 45 8.160 -13.733 3.042 1.00 1.70 C ATOM 723 OE1 GLU A 45 8.663 -14.740 2.571 1.00 2.07 O ATOM 724 OE2 GLU A 45 7.624 -13.686 4.137 1.00 2.41 O ATOM 0 H GLU A 45 8.601 -9.898 2.939 1.00 0.96 H new ATOM 0 HA GLU A 45 9.769 -12.087 4.380 1.00 1.12 H new ATOM 0 HB2 GLU A 45 9.740 -11.120 1.453 1.00 1.12 H new ATOM 0 HB3 GLU A 45 10.338 -12.704 1.907 1.00 1.12 H new ATOM 0 HG2 GLU A 45 7.538 -11.703 2.631 1.00 1.13 H new ATOM 0 HG3 GLU A 45 7.876 -12.647 1.194 1.00 1.13 H new ATOM 731 N LYS A 46 12.010 -10.056 3.116 1.00 1.19 N ATOM 732 CA LYS A 46 13.485 -9.800 3.188 1.00 1.38 C ATOM 733 C LYS A 46 13.936 -9.646 4.643 1.00 1.48 C ATOM 734 O LYS A 46 14.856 -10.307 5.087 1.00 1.64 O ATOM 735 CB LYS A 46 13.708 -8.482 2.450 1.00 1.36 C ATOM 736 CG LYS A 46 13.369 -8.641 0.968 1.00 1.34 C ATOM 737 CD LYS A 46 13.776 -7.368 0.222 1.00 1.84 C ATOM 738 CE LYS A 46 12.774 -7.084 -0.898 1.00 1.81 C ATOM 739 NZ LYS A 46 13.267 -5.834 -1.541 1.00 2.31 N ATOM 0 H LYS A 46 11.468 -9.356 2.609 1.00 1.19 H new ATOM 0 HA LYS A 46 14.050 -10.624 2.753 1.00 1.38 H new ATOM 0 HB2 LYS A 46 13.088 -7.701 2.890 1.00 1.36 H new ATOM 0 HB3 LYS A 46 14.745 -8.166 2.561 1.00 1.36 H new ATOM 0 HG2 LYS A 46 13.891 -9.503 0.553 1.00 1.34 H new ATOM 0 HG3 LYS A 46 12.302 -8.825 0.844 1.00 1.34 H new ATOM 0 HD2 LYS A 46 13.812 -6.526 0.913 1.00 1.84 H new ATOM 0 HD3 LYS A 46 14.777 -7.483 -0.193 1.00 1.84 H new ATOM 0 HE2 LYS A 46 12.734 -7.907 -1.612 1.00 1.81 H new ATOM 0 HE3 LYS A 46 11.766 -6.955 -0.504 1.00 1.81 H new ATOM 0 HZ1 LYS A 46 12.632 -5.571 -2.322 1.00 2.31 H new ATOM 0 HZ2 LYS A 46 13.288 -5.067 -0.839 1.00 2.31 H new ATOM 0 HZ3 LYS A 46 14.226 -5.989 -1.912 1.00 2.31 H new ATOM 753 N THR A 47 13.306 -8.764 5.383 1.00 1.46 N ATOM 754 CA THR A 47 13.714 -8.554 6.809 1.00 1.61 C ATOM 755 C THR A 47 12.572 -7.958 7.655 1.00 1.64 C ATOM 756 O THR A 47 12.804 -7.482 8.751 1.00 1.83 O ATOM 757 CB THR A 47 14.885 -7.571 6.730 1.00 1.71 C ATOM 758 OG1 THR A 47 15.832 -8.038 5.780 1.00 2.51 O ATOM 759 CG2 THR A 47 15.554 -7.453 8.099 1.00 1.98 C ATOM 0 H THR A 47 12.531 -8.183 5.063 1.00 1.46 H new ATOM 0 HA THR A 47 13.977 -9.496 7.291 1.00 1.61 H new ATOM 0 HB THR A 47 14.513 -6.593 6.425 1.00 1.71 H new ATOM 0 HG1 THR A 47 15.790 -9.016 5.730 1.00 2.51 H new ATOM 0 HG21 THR A 47 16.387 -6.752 8.038 1.00 1.98 H new ATOM 0 HG22 THR A 47 14.829 -7.092 8.828 1.00 1.98 H new ATOM 0 HG23 THR A 47 15.924 -8.430 8.409 1.00 1.98 H new ATOM 767 N GLY A 48 11.353 -7.963 7.165 1.00 1.53 N ATOM 768 CA GLY A 48 10.225 -7.377 7.958 1.00 1.65 C ATOM 769 C GLY A 48 10.364 -5.853 8.029 1.00 1.57 C ATOM 770 O GLY A 48 10.113 -5.251 9.056 1.00 1.86 O ATOM 0 H GLY A 48 11.092 -8.345 6.256 1.00 1.53 H new ATOM 0 HA2 GLY A 48 9.272 -7.642 7.499 1.00 1.65 H new ATOM 0 HA3 GLY A 48 10.222 -7.796 8.964 1.00 1.65 H new ATOM 774 N GLN A 49 10.769 -5.226 6.953 1.00 1.30 N ATOM 775 CA GLN A 49 10.936 -3.738 6.964 1.00 1.38 C ATOM 776 C GLN A 49 9.613 -3.021 6.654 1.00 1.33 C ATOM 777 O GLN A 49 9.464 -1.864 6.980 1.00 1.59 O ATOM 778 CB GLN A 49 11.963 -3.456 5.869 1.00 1.34 C ATOM 779 CG GLN A 49 13.334 -3.964 6.317 1.00 1.56 C ATOM 780 CD GLN A 49 14.308 -3.912 5.140 1.00 2.10 C ATOM 781 OE1 GLN A 49 14.966 -2.914 4.925 1.00 2.70 O ATOM 782 NE2 GLN A 49 14.429 -4.953 4.363 1.00 2.50 N ATOM 0 H GLN A 49 10.992 -5.679 6.067 1.00 1.30 H new ATOM 0 HA GLN A 49 11.253 -3.376 7.942 1.00 1.38 H new ATOM 0 HB2 GLN A 49 11.666 -3.946 4.942 1.00 1.34 H new ATOM 0 HB3 GLN A 49 12.008 -2.386 5.664 1.00 1.34 H new ATOM 0 HG2 GLN A 49 13.708 -3.354 7.139 1.00 1.56 H new ATOM 0 HG3 GLN A 49 13.251 -4.985 6.689 1.00 1.56 H new ATOM 0 HE21 GLN A 49 13.876 -5.791 4.544 1.00 2.50 H new ATOM 0 HE22 GLN A 49 15.076 -4.929 3.575 1.00 2.50 H new ATOM 791 N GLU A 50 8.672 -3.715 6.042 1.00 1.22 N ATOM 792 CA GLU A 50 7.325 -3.140 5.675 1.00 1.34 C ATOM 793 C GLU A 50 7.393 -1.707 5.098 1.00 1.37 C ATOM 794 O GLU A 50 8.369 -0.999 5.217 1.00 1.68 O ATOM 795 CB GLU A 50 6.476 -3.198 6.958 1.00 1.52 C ATOM 796 CG GLU A 50 6.968 -2.188 8.006 1.00 1.63 C ATOM 797 CD GLU A 50 5.975 -2.117 9.174 1.00 1.95 C ATOM 798 OE1 GLU A 50 4.833 -2.511 8.993 1.00 2.37 O ATOM 799 OE2 GLU A 50 6.377 -1.667 10.235 1.00 2.32 O ATOM 0 H GLU A 50 8.787 -4.692 5.772 1.00 1.22 H new ATOM 0 HA GLU A 50 6.883 -3.724 4.867 1.00 1.34 H new ATOM 0 HB2 GLU A 50 5.433 -2.993 6.715 1.00 1.52 H new ATOM 0 HB3 GLU A 50 6.514 -4.204 7.375 1.00 1.52 H new ATOM 0 HG2 GLU A 50 7.952 -2.481 8.372 1.00 1.63 H new ATOM 0 HG3 GLU A 50 7.078 -1.204 7.551 1.00 1.63 H new ATOM 806 N TYR A 51 6.343 -1.297 4.433 1.00 1.36 N ATOM 807 CA TYR A 51 6.317 0.070 3.820 1.00 1.46 C ATOM 808 C TYR A 51 6.231 1.153 4.909 1.00 1.37 C ATOM 809 O TYR A 51 5.260 1.233 5.638 1.00 1.51 O ATOM 810 CB TYR A 51 5.067 0.072 2.919 1.00 1.76 C ATOM 811 CG TYR A 51 4.778 1.463 2.381 1.00 1.54 C ATOM 812 CD1 TYR A 51 5.822 2.294 1.945 1.00 1.93 C ATOM 813 CD2 TYR A 51 3.455 1.918 2.319 1.00 2.01 C ATOM 814 CE1 TYR A 51 5.538 3.574 1.452 1.00 2.22 C ATOM 815 CE2 TYR A 51 3.174 3.196 1.825 1.00 2.28 C ATOM 816 CZ TYR A 51 4.216 4.024 1.393 1.00 2.18 C ATOM 817 OH TYR A 51 3.938 5.285 0.907 1.00 2.77 O ATOM 0 H TYR A 51 5.499 -1.850 4.287 1.00 1.36 H new ATOM 0 HA TYR A 51 7.222 0.290 3.253 1.00 1.46 H new ATOM 0 HB2 TYR A 51 5.213 -0.619 2.088 1.00 1.76 H new ATOM 0 HB3 TYR A 51 4.207 -0.288 3.485 1.00 1.76 H new ATOM 0 HD1 TYR A 51 6.844 1.947 1.990 1.00 1.93 H new ATOM 0 HD2 TYR A 51 2.650 1.281 2.653 1.00 2.01 H new ATOM 0 HE1 TYR A 51 6.341 4.214 1.117 1.00 2.22 H new ATOM 0 HE2 TYR A 51 2.153 3.544 1.777 1.00 2.28 H new ATOM 0 HH TYR A 51 2.971 5.440 0.933 1.00 2.77 H new