USER MOD reduce.3.24.130724 H: found=0, std=0, add=635, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 634 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 80 GLN : amide:sc= 1.39 K(o=2.7,f=-0.23) USER MOD Set 1.2: A 102 THR OG1 : rot 99:sc= 1.31 USER MOD Set 2.1: A 56 SER OG : rot 40:sc= 0.425 USER MOD Set 2.2: A 62 MET CE :methyl -164:sc= 0 (180deg=-0.225) USER MOD Set 3.1: A 30 THR OG1 : rot -160:sc= 1.95 USER MOD Set 3.2: A 63 TYR OH : rot -33:sc= 1.73 USER MOD Single : A 29 GLN : amide:sc= 1.03 K(o=1,f=-0.58) USER MOD Single : A 37 THR OG1 : rot 77:sc= 1.19 USER MOD Single : A 38 GLN : amide:sc= 0.5 K(o=0.5,f=-0.19) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.0296 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ -175:sc= 1.25 (180deg=1.15) USER MOD Single : A 69 SER OG : rot -137:sc= 1.27 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 81 HIS : no HD1:sc= -0.12 X(o=-0.12,f=0) USER MOD Single : A 82 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 83 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 85 ASN : amide:sc= -0.0936 K(o=-0.094,f=-0.76) USER MOD Single : A 86 GLN : amide:sc= -0.204 X(o=-0.2,f=-0.073) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 MET CE :methyl -144:sc= -1.27 (180deg=-1.37) USER MOD Single : A 96 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 103 SER OG : rot 134:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 27 N GLN A 29 14.941 2.210 5.134 1.00 0.97 N ATOM 28 CA GLN A 29 14.540 1.528 3.894 1.00 0.69 C ATOM 29 C GLN A 29 14.859 0.024 3.932 1.00 0.66 C ATOM 30 O GLN A 29 15.856 -0.398 4.528 1.00 0.85 O ATOM 31 CB GLN A 29 15.210 2.167 2.665 1.00 0.76 C ATOM 32 CG GLN A 29 14.243 3.108 1.937 1.00 0.87 C ATOM 33 CD GLN A 29 14.234 4.565 2.398 1.00 1.84 C ATOM 34 OE1 GLN A 29 15.190 5.122 2.931 1.00 2.62 O ATOM 35 NE2 GLN A 29 13.142 5.254 2.172 1.00 2.25 N ATOM 0 HA GLN A 29 13.459 1.645 3.813 1.00 0.69 H new ATOM 0 HB2 GLN A 29 16.096 2.721 2.976 1.00 0.76 H new ATOM 0 HB3 GLN A 29 15.546 1.386 1.983 1.00 0.76 H new ATOM 0 HG2 GLN A 29 14.483 3.088 0.874 1.00 0.87 H new ATOM 0 HG3 GLN A 29 13.234 2.710 2.044 1.00 0.87 H new ATOM 0 HE21 GLN A 29 12.339 4.807 1.730 1.00 2.25 H new ATOM 0 HE22 GLN A 29 13.095 6.238 2.438 1.00 2.25 H new ATOM 44 N THR A 30 14.066 -0.765 3.199 1.00 0.58 N ATOM 45 CA THR A 30 14.344 -2.171 2.847 1.00 0.62 C ATOM 46 C THR A 30 14.390 -2.367 1.324 1.00 0.61 C ATOM 47 O THR A 30 14.079 -1.445 0.570 1.00 0.62 O ATOM 48 CB THR A 30 13.311 -3.138 3.444 1.00 0.68 C ATOM 49 OG1 THR A 30 12.033 -2.849 2.950 1.00 0.73 O ATOM 50 CG2 THR A 30 13.237 -3.070 4.958 1.00 0.77 C ATOM 0 H THR A 30 13.179 -0.435 2.818 1.00 0.58 H new ATOM 0 HA THR A 30 15.320 -2.401 3.275 1.00 0.62 H new ATOM 0 HB THR A 30 13.638 -4.136 3.154 1.00 0.68 H new ATOM 0 HG1 THR A 30 11.357 -3.238 3.544 1.00 0.73 H new ATOM 0 HG21 THR A 30 12.489 -3.777 5.318 1.00 0.77 H new ATOM 0 HG22 THR A 30 14.209 -3.323 5.382 1.00 0.77 H new ATOM 0 HG23 THR A 30 12.960 -2.061 5.264 1.00 0.77 H new ATOM 58 N GLU A 31 14.708 -3.566 0.824 1.00 0.69 N ATOM 59 CA GLU A 31 14.365 -3.942 -0.561 1.00 0.72 C ATOM 60 C GLU A 31 12.843 -4.045 -0.772 1.00 0.57 C ATOM 61 O GLU A 31 12.347 -3.731 -1.858 1.00 0.55 O ATOM 62 CB GLU A 31 15.035 -5.269 -0.930 1.00 0.96 C ATOM 63 CG GLU A 31 16.506 -5.082 -1.309 1.00 1.23 C ATOM 64 CD GLU A 31 16.699 -4.206 -2.553 1.00 2.63 C ATOM 65 OE1 GLU A 31 16.330 -4.630 -3.679 1.00 4.17 O ATOM 66 OE2 GLU A 31 17.207 -3.070 -2.387 1.00 3.43 O ATOM 0 H GLU A 31 15.198 -4.290 1.349 1.00 0.69 H new ATOM 0 HA GLU A 31 14.736 -3.152 -1.214 1.00 0.72 H new ATOM 0 HB2 GLU A 31 14.962 -5.958 -0.089 1.00 0.96 H new ATOM 0 HB3 GLU A 31 14.501 -5.725 -1.763 1.00 0.96 H new ATOM 0 HG2 GLU A 31 17.037 -4.633 -0.470 1.00 1.23 H new ATOM 0 HG3 GLU A 31 16.957 -6.059 -1.486 1.00 1.23 H new ATOM 73 N GLY A 32 12.113 -4.429 0.283 1.00 0.52 N ATOM 74 CA GLY A 32 10.656 -4.532 0.316 1.00 0.44 C ATOM 75 C GLY A 32 9.967 -3.194 0.057 1.00 0.36 C ATOM 76 O GLY A 32 9.089 -3.131 -0.789 1.00 0.38 O ATOM 0 H GLY A 32 12.543 -4.686 1.171 1.00 0.52 H new ATOM 0 HA2 GLY A 32 10.330 -5.255 -0.431 1.00 0.44 H new ATOM 0 HA3 GLY A 32 10.344 -4.915 1.288 1.00 0.44 H new ATOM 80 N GLU A 33 10.404 -2.106 0.696 1.00 0.33 N ATOM 81 CA GLU A 33 9.880 -0.752 0.522 1.00 0.27 C ATOM 82 C GLU A 33 9.778 -0.353 -0.967 1.00 0.27 C ATOM 83 O GLU A 33 8.722 0.058 -1.456 1.00 0.27 O ATOM 84 CB GLU A 33 10.821 0.167 1.336 1.00 0.28 C ATOM 85 CG GLU A 33 10.158 1.411 1.917 1.00 0.31 C ATOM 86 CD GLU A 33 10.338 2.668 1.051 1.00 0.41 C ATOM 87 OE1 GLU A 33 10.897 3.672 1.559 1.00 1.24 O ATOM 88 OE2 GLU A 33 9.964 2.665 -0.141 1.00 1.28 O ATOM 0 H GLU A 33 11.163 -2.148 1.376 1.00 0.33 H new ATOM 0 HA GLU A 33 8.855 -0.668 0.884 1.00 0.27 H new ATOM 0 HB2 GLU A 33 11.253 -0.412 2.152 1.00 0.28 H new ATOM 0 HB3 GLU A 33 11.645 0.478 0.695 1.00 0.28 H new ATOM 0 HG2 GLU A 33 9.093 1.218 2.045 1.00 0.31 H new ATOM 0 HG3 GLU A 33 10.569 1.602 2.908 1.00 0.31 H new ATOM 95 N LEU A 34 10.850 -0.607 -1.723 1.00 0.30 N ATOM 96 CA LEU A 34 10.968 -0.293 -3.147 1.00 0.33 C ATOM 97 C LEU A 34 10.105 -1.223 -4.006 1.00 0.35 C ATOM 98 O LEU A 34 9.355 -0.754 -4.862 1.00 0.38 O ATOM 99 CB LEU A 34 12.437 -0.439 -3.574 1.00 0.37 C ATOM 100 CG LEU A 34 13.488 0.103 -2.593 1.00 0.35 C ATOM 101 CD1 LEU A 34 14.883 -0.023 -3.201 1.00 0.44 C ATOM 102 CD2 LEU A 34 13.269 1.567 -2.209 1.00 0.34 C ATOM 0 H LEU A 34 11.687 -1.052 -1.346 1.00 0.30 H new ATOM 0 HA LEU A 34 10.620 0.729 -3.297 1.00 0.33 H new ATOM 0 HB2 LEU A 34 12.641 -1.496 -3.744 1.00 0.37 H new ATOM 0 HB3 LEU A 34 12.567 0.068 -4.530 1.00 0.37 H new ATOM 0 HG LEU A 34 13.389 -0.498 -1.689 1.00 0.35 H new ATOM 0 HD11 LEU A 34 15.622 0.363 -2.499 1.00 0.44 H new ATOM 0 HD12 LEU A 34 15.095 -1.071 -3.411 1.00 0.44 H new ATOM 0 HD13 LEU A 34 14.929 0.549 -4.128 1.00 0.44 H new ATOM 0 HD21 LEU A 34 14.048 1.881 -1.514 1.00 0.34 H new ATOM 0 HD22 LEU A 34 13.309 2.188 -3.104 1.00 0.34 H new ATOM 0 HD23 LEU A 34 12.294 1.677 -1.734 1.00 0.34 H new ATOM 114 N ARG A 35 10.197 -2.534 -3.742 1.00 0.37 N ATOM 115 CA ARG A 35 9.430 -3.615 -4.394 1.00 0.40 C ATOM 116 C ARG A 35 7.932 -3.375 -4.272 1.00 0.37 C ATOM 117 O ARG A 35 7.209 -3.398 -5.263 1.00 0.40 O ATOM 118 CB ARG A 35 9.823 -4.944 -3.733 1.00 0.44 C ATOM 119 CG ARG A 35 8.957 -6.130 -4.196 1.00 0.48 C ATOM 120 CD ARG A 35 9.785 -7.186 -4.924 1.00 0.68 C ATOM 121 NE ARG A 35 10.623 -7.953 -3.984 1.00 1.24 N ATOM 122 CZ ARG A 35 11.939 -7.942 -3.881 1.00 2.16 C ATOM 123 NH1 ARG A 35 12.730 -7.367 -4.740 1.00 2.86 N ATOM 124 NH2 ARG A 35 12.468 -8.532 -2.861 1.00 2.96 N ATOM 0 H ARG A 35 10.839 -2.891 -3.034 1.00 0.37 H new ATOM 0 HA ARG A 35 9.664 -3.642 -5.458 1.00 0.40 H new ATOM 0 HB2 ARG A 35 10.869 -5.157 -3.955 1.00 0.44 H new ATOM 0 HB3 ARG A 35 9.741 -4.843 -2.651 1.00 0.44 H new ATOM 0 HG2 ARG A 35 8.469 -6.582 -3.333 1.00 0.48 H new ATOM 0 HG3 ARG A 35 8.168 -5.768 -4.855 1.00 0.48 H new ATOM 0 HD2 ARG A 35 9.122 -7.865 -5.460 1.00 0.68 H new ATOM 0 HD3 ARG A 35 10.418 -6.704 -5.669 1.00 0.68 H new ATOM 0 HE ARG A 35 10.127 -8.565 -3.336 1.00 1.24 H new ATOM 0 HH11 ARG A 35 12.340 -6.888 -5.552 1.00 2.86 H new ATOM 0 HH12 ARG A 35 13.740 -7.395 -4.601 1.00 2.86 H new ATOM 0 HH21 ARG A 35 11.872 -8.986 -2.169 1.00 2.96 H new ATOM 0 HH22 ARG A 35 13.482 -8.544 -2.748 1.00 2.96 H new ATOM 138 N VAL A 36 7.479 -3.110 -3.053 1.00 0.32 N ATOM 139 CA VAL A 36 6.081 -2.813 -2.749 1.00 0.30 C ATOM 140 C VAL A 36 5.684 -1.570 -3.534 1.00 0.31 C ATOM 141 O VAL A 36 4.676 -1.592 -4.235 1.00 0.32 O ATOM 142 CB VAL A 36 5.875 -2.604 -1.231 1.00 0.30 C ATOM 143 CG1 VAL A 36 4.492 -2.021 -0.911 1.00 0.30 C ATOM 144 CG2 VAL A 36 6.029 -3.926 -0.467 1.00 0.27 C ATOM 0 H VAL A 36 8.083 -3.095 -2.231 1.00 0.32 H new ATOM 0 HA VAL A 36 5.449 -3.653 -3.039 1.00 0.30 H new ATOM 0 HB VAL A 36 6.641 -1.896 -0.915 1.00 0.30 H new ATOM 0 HG11 VAL A 36 4.392 -1.891 0.167 1.00 0.30 H new ATOM 0 HG12 VAL A 36 4.381 -1.055 -1.404 1.00 0.30 H new ATOM 0 HG13 VAL A 36 3.719 -2.702 -1.268 1.00 0.30 H new ATOM 0 HG21 VAL A 36 5.879 -3.750 0.598 1.00 0.27 H new ATOM 0 HG22 VAL A 36 5.288 -4.641 -0.824 1.00 0.27 H new ATOM 0 HG23 VAL A 36 7.029 -4.327 -0.631 1.00 0.27 H new ATOM 154 N THR A 37 6.524 -0.525 -3.518 1.00 0.32 N ATOM 155 CA THR A 37 6.244 0.708 -4.257 1.00 0.33 C ATOM 156 C THR A 37 6.094 0.467 -5.757 1.00 0.34 C ATOM 157 O THR A 37 5.180 1.022 -6.360 1.00 0.35 O ATOM 158 CB THR A 37 7.287 1.803 -3.987 1.00 0.34 C ATOM 159 OG1 THR A 37 7.448 2.067 -2.618 1.00 0.33 O ATOM 160 CG2 THR A 37 6.921 3.143 -4.622 1.00 0.40 C ATOM 0 H THR A 37 7.403 -0.512 -3.000 1.00 0.32 H new ATOM 0 HA THR A 37 5.285 1.065 -3.882 1.00 0.33 H new ATOM 0 HB THR A 37 8.202 1.402 -4.424 1.00 0.34 H new ATOM 0 HG1 THR A 37 7.987 1.358 -2.209 1.00 0.33 H new ATOM 0 HG21 THR A 37 7.695 3.876 -4.396 1.00 0.40 H new ATOM 0 HG22 THR A 37 6.838 3.023 -5.702 1.00 0.40 H new ATOM 0 HG23 THR A 37 5.968 3.487 -4.221 1.00 0.40 H new ATOM 168 N GLN A 38 6.906 -0.410 -6.354 1.00 0.37 N ATOM 169 CA GLN A 38 6.828 -0.730 -7.785 1.00 0.41 C ATOM 170 C GLN A 38 5.471 -1.315 -8.179 1.00 0.42 C ATOM 171 O GLN A 38 4.923 -0.946 -9.222 1.00 0.50 O ATOM 172 CB GLN A 38 7.918 -1.740 -8.190 1.00 0.54 C ATOM 173 CG GLN A 38 9.382 -1.274 -8.137 1.00 0.62 C ATOM 174 CD GLN A 38 9.553 0.228 -8.319 1.00 0.96 C ATOM 175 OE1 GLN A 38 9.552 0.765 -9.424 1.00 2.00 O ATOM 176 NE2 GLN A 38 9.635 0.953 -7.229 1.00 0.81 N ATOM 0 H GLN A 38 7.638 -0.920 -5.859 1.00 0.37 H new ATOM 0 HA GLN A 38 6.974 0.215 -8.308 1.00 0.41 H new ATOM 0 HB2 GLN A 38 7.821 -2.614 -7.546 1.00 0.54 H new ATOM 0 HB3 GLN A 38 7.708 -2.069 -9.208 1.00 0.54 H new ATOM 0 HG2 GLN A 38 9.813 -1.566 -7.179 1.00 0.62 H new ATOM 0 HG3 GLN A 38 9.947 -1.792 -8.912 1.00 0.62 H new ATOM 0 HE21 GLN A 38 9.635 0.501 -6.315 1.00 0.81 H new ATOM 0 HE22 GLN A 38 9.698 1.969 -7.296 1.00 0.81 H new ATOM 185 N ILE A 39 4.926 -2.196 -7.333 1.00 0.39 N ATOM 186 CA ILE A 39 3.656 -2.881 -7.597 1.00 0.38 C ATOM 187 C ILE A 39 2.469 -1.979 -7.232 1.00 0.36 C ATOM 188 O ILE A 39 1.421 -2.032 -7.875 1.00 0.42 O ATOM 189 CB ILE A 39 3.607 -4.252 -6.891 1.00 0.35 C ATOM 190 CG1 ILE A 39 4.841 -5.120 -7.234 1.00 0.37 C ATOM 191 CG2 ILE A 39 2.320 -4.975 -7.329 1.00 0.42 C ATOM 192 CD1 ILE A 39 5.004 -6.338 -6.321 1.00 0.45 C ATOM 0 H ILE A 39 5.354 -2.455 -6.444 1.00 0.39 H new ATOM 0 HA ILE A 39 3.582 -3.084 -8.665 1.00 0.38 H new ATOM 0 HB ILE A 39 3.614 -4.093 -5.813 1.00 0.35 H new ATOM 0 HG12 ILE A 39 4.761 -5.458 -8.267 1.00 0.37 H new ATOM 0 HG13 ILE A 39 5.738 -4.504 -7.169 1.00 0.37 H new ATOM 0 HG21 ILE A 39 2.265 -5.948 -6.841 1.00 0.42 H new ATOM 0 HG22 ILE A 39 1.453 -4.378 -7.046 1.00 0.42 H new ATOM 0 HG23 ILE A 39 2.329 -5.112 -8.410 1.00 0.42 H new ATOM 0 HD11 ILE A 39 5.889 -6.900 -6.619 1.00 0.45 H new ATOM 0 HD12 ILE A 39 5.115 -6.007 -5.289 1.00 0.45 H new ATOM 0 HD13 ILE A 39 4.124 -6.976 -6.404 1.00 0.45 H new ATOM 204 N LEU A 40 2.636 -1.064 -6.274 1.00 0.33 N ATOM 205 CA LEU A 40 1.654 -0.011 -6.024 1.00 0.32 C ATOM 206 C LEU A 40 1.423 0.889 -7.244 1.00 0.31 C ATOM 207 O LEU A 40 0.273 1.203 -7.534 1.00 0.33 O ATOM 208 CB LEU A 40 2.074 0.834 -4.818 1.00 0.34 C ATOM 209 CG LEU A 40 1.896 0.142 -3.456 1.00 0.37 C ATOM 210 CD1 LEU A 40 2.098 1.187 -2.364 1.00 0.53 C ATOM 211 CD2 LEU A 40 0.533 -0.521 -3.240 1.00 0.27 C ATOM 0 H LEU A 40 3.447 -1.033 -5.657 1.00 0.33 H new ATOM 0 HA LEU A 40 0.708 -0.508 -5.811 1.00 0.32 H new ATOM 0 HB2 LEU A 40 3.121 1.114 -4.934 1.00 0.34 H new ATOM 0 HB3 LEU A 40 1.495 1.758 -4.819 1.00 0.34 H new ATOM 0 HG LEU A 40 2.631 -0.662 -3.424 1.00 0.37 H new ATOM 0 HD11 LEU A 40 1.977 0.720 -1.387 1.00 0.53 H new ATOM 0 HD12 LEU A 40 3.101 1.607 -2.443 1.00 0.53 H new ATOM 0 HD13 LEU A 40 1.361 1.982 -2.480 1.00 0.53 H new ATOM 0 HD21 LEU A 40 0.505 -0.981 -2.252 1.00 0.27 H new ATOM 0 HD22 LEU A 40 -0.253 0.231 -3.313 1.00 0.27 H new ATOM 0 HD23 LEU A 40 0.376 -1.285 -4.001 1.00 0.27 H new ATOM 223 N LYS A 41 2.467 1.258 -7.996 1.00 0.32 N ATOM 224 CA LYS A 41 2.309 2.077 -9.219 1.00 0.36 C ATOM 225 C LYS A 41 1.505 1.383 -10.312 1.00 0.38 C ATOM 226 O LYS A 41 0.948 2.050 -11.178 1.00 0.49 O ATOM 227 CB LYS A 41 3.647 2.540 -9.800 1.00 0.44 C ATOM 228 CG LYS A 41 4.500 3.163 -8.708 1.00 0.51 C ATOM 229 CD LYS A 41 5.454 4.254 -9.196 1.00 0.72 C ATOM 230 CE LYS A 41 6.354 4.648 -8.022 1.00 0.96 C ATOM 231 NZ LYS A 41 7.283 5.749 -8.364 1.00 1.34 N ATOM 0 H LYS A 41 3.433 1.006 -7.785 1.00 0.32 H new ATOM 0 HA LYS A 41 1.748 2.950 -8.884 1.00 0.36 H new ATOM 0 HB2 LYS A 41 4.172 1.694 -10.245 1.00 0.44 H new ATOM 0 HB3 LYS A 41 3.476 3.264 -10.597 1.00 0.44 H new ATOM 0 HG2 LYS A 41 3.843 3.585 -7.947 1.00 0.51 H new ATOM 0 HG3 LYS A 41 5.082 2.377 -8.226 1.00 0.51 H new ATOM 0 HD2 LYS A 41 6.053 3.892 -10.032 1.00 0.72 H new ATOM 0 HD3 LYS A 41 4.895 5.118 -9.555 1.00 0.72 H new ATOM 0 HE2 LYS A 41 5.734 4.949 -7.178 1.00 0.96 H new ATOM 0 HE3 LYS A 41 6.928 3.779 -7.701 1.00 0.96 H new ATOM 0 HZ1 LYS A 41 7.870 5.978 -7.536 1.00 1.34 H new ATOM 0 HZ2 LYS A 41 7.895 5.455 -9.152 1.00 1.34 H new ATOM 0 HZ3 LYS A 41 6.738 6.589 -8.645 1.00 1.34 H new ATOM 245 N GLU A 42 1.454 0.056 -10.285 1.00 0.35 N ATOM 246 CA GLU A 42 0.810 -0.801 -11.237 1.00 0.37 C ATOM 247 C GLU A 42 -0.588 -1.245 -10.850 1.00 0.36 C ATOM 248 O GLU A 42 -1.458 -1.359 -11.720 1.00 0.40 O ATOM 249 CB GLU A 42 1.677 -2.022 -11.282 1.00 0.38 C ATOM 250 CG GLU A 42 2.995 -1.927 -12.006 1.00 0.47 C ATOM 251 CD GLU A 42 3.768 -3.255 -12.031 1.00 0.95 C ATOM 252 OE1 GLU A 42 4.167 -3.704 -13.136 1.00 1.78 O ATOM 253 OE2 GLU A 42 3.969 -3.915 -10.988 1.00 2.09 O ATOM 0 H GLU A 42 1.899 -0.475 -9.536 1.00 0.35 H new ATOM 0 HA GLU A 42 0.698 -0.262 -12.177 1.00 0.37 H new ATOM 0 HB2 GLU A 42 1.881 -2.325 -10.255 1.00 0.38 H new ATOM 0 HB3 GLU A 42 1.100 -2.824 -11.742 1.00 0.38 H new ATOM 0 HG2 GLU A 42 2.817 -1.598 -13.030 1.00 0.47 H new ATOM 0 HG3 GLU A 42 3.610 -1.164 -11.529 1.00 0.47 H new ATOM 260 N LYS A 43 -0.832 -1.473 -9.556 1.00 0.33 N ATOM 261 CA LYS A 43 -2.194 -1.631 -9.082 1.00 0.35 C ATOM 262 C LYS A 43 -2.920 -0.292 -9.041 1.00 0.32 C ATOM 263 O LYS A 43 -4.127 -0.279 -9.272 1.00 0.36 O ATOM 264 CB LYS A 43 -2.256 -2.377 -7.742 1.00 0.36 C ATOM 265 CG LYS A 43 -1.653 -3.785 -7.735 1.00 0.40 C ATOM 266 CD LYS A 43 -2.353 -4.714 -8.727 1.00 0.65 C ATOM 267 CE LYS A 43 -1.670 -6.074 -8.901 1.00 0.87 C ATOM 268 NZ LYS A 43 -2.132 -6.700 -10.161 1.00 1.24 N ATOM 0 H LYS A 43 -0.113 -1.550 -8.836 1.00 0.33 H new ATOM 0 HA LYS A 43 -2.722 -2.259 -9.799 1.00 0.35 H new ATOM 0 HB2 LYS A 43 -1.742 -1.778 -6.990 1.00 0.36 H new ATOM 0 HB3 LYS A 43 -3.299 -2.447 -7.435 1.00 0.36 H new ATOM 0 HG2 LYS A 43 -0.593 -3.726 -7.980 1.00 0.40 H new ATOM 0 HG3 LYS A 43 -1.726 -4.205 -6.732 1.00 0.40 H new ATOM 0 HD2 LYS A 43 -3.379 -4.875 -8.396 1.00 0.65 H new ATOM 0 HD3 LYS A 43 -2.405 -4.219 -9.697 1.00 0.65 H new ATOM 0 HE2 LYS A 43 -0.587 -5.950 -8.920 1.00 0.87 H new ATOM 0 HE3 LYS A 43 -1.902 -6.721 -8.055 1.00 0.87 H new ATOM 0 HZ1 LYS A 43 -1.669 -7.624 -10.280 1.00 1.24 H new ATOM 0 HZ2 LYS A 43 -3.163 -6.832 -10.125 1.00 1.24 H new ATOM 0 HZ3 LYS A 43 -1.889 -6.085 -10.964 1.00 1.24 H new ATOM 282 N PHE A 44 -2.184 0.813 -8.862 1.00 0.29 N ATOM 283 CA PHE A 44 -2.742 2.165 -8.769 1.00 0.28 C ATOM 284 C PHE A 44 -2.151 3.246 -9.711 1.00 0.30 C ATOM 285 O PHE A 44 -1.818 4.349 -9.269 1.00 0.30 O ATOM 286 CB PHE A 44 -2.797 2.575 -7.280 1.00 0.26 C ATOM 287 CG PHE A 44 -3.400 1.514 -6.373 1.00 0.25 C ATOM 288 CD1 PHE A 44 -4.790 1.321 -6.396 1.00 1.53 C ATOM 289 CD2 PHE A 44 -2.589 0.650 -5.604 1.00 1.46 C ATOM 290 CE1 PHE A 44 -5.364 0.256 -5.682 1.00 1.52 C ATOM 291 CE2 PHE A 44 -3.162 -0.423 -4.899 1.00 1.47 C ATOM 292 CZ PHE A 44 -4.552 -0.620 -4.945 1.00 0.21 C ATOM 0 H PHE A 44 -1.168 0.790 -8.777 1.00 0.29 H new ATOM 0 HA PHE A 44 -3.752 2.110 -9.176 1.00 0.28 H new ATOM 0 HB2 PHE A 44 -1.787 2.801 -6.938 1.00 0.26 H new ATOM 0 HB3 PHE A 44 -3.378 3.492 -7.187 1.00 0.26 H new ATOM 0 HD1 PHE A 44 -5.419 1.992 -6.963 1.00 1.53 H new ATOM 0 HD2 PHE A 44 -1.523 0.815 -5.557 1.00 1.46 H new ATOM 0 HE1 PHE A 44 -6.434 0.111 -5.700 1.00 1.52 H new ATOM 0 HE2 PHE A 44 -2.537 -1.092 -4.326 1.00 1.47 H new ATOM 0 HZ PHE A 44 -4.997 -1.447 -4.412 1.00 0.21 H new ATOM 302 N PRO A 45 -2.067 2.994 -11.033 1.00 0.38 N ATOM 303 CA PRO A 45 -1.603 3.947 -12.047 1.00 0.49 C ATOM 304 C PRO A 45 -2.485 5.181 -12.226 1.00 0.52 C ATOM 305 O PRO A 45 -2.021 6.149 -12.833 1.00 0.76 O ATOM 306 CB PRO A 45 -1.507 3.153 -13.358 1.00 0.59 C ATOM 307 CG PRO A 45 -2.507 2.026 -13.148 1.00 0.59 C ATOM 308 CD PRO A 45 -2.312 1.724 -11.673 1.00 0.45 C ATOM 0 HA PRO A 45 -0.647 4.360 -11.725 1.00 0.49 H new ATOM 0 HB2 PRO A 45 -1.765 3.766 -14.221 1.00 0.59 H new ATOM 0 HB3 PRO A 45 -0.500 2.773 -13.527 1.00 0.59 H new ATOM 0 HG2 PRO A 45 -3.528 2.335 -13.372 1.00 0.59 H new ATOM 0 HG3 PRO A 45 -2.290 1.162 -13.776 1.00 0.59 H new ATOM 0 HD2 PRO A 45 -3.195 1.241 -11.254 1.00 0.45 H new ATOM 0 HD3 PRO A 45 -1.474 1.044 -11.522 1.00 0.45 H new ATOM 316 N ARG A 46 -3.716 5.199 -11.701 1.00 0.45 N ATOM 317 CA ARG A 46 -4.560 6.405 -11.647 1.00 0.56 C ATOM 318 C ARG A 46 -4.281 7.341 -10.455 1.00 0.58 C ATOM 319 O ARG A 46 -4.755 8.480 -10.487 1.00 0.81 O ATOM 320 CB ARG A 46 -6.041 5.992 -11.648 1.00 0.77 C ATOM 321 CG ARG A 46 -6.536 5.256 -12.900 1.00 0.95 C ATOM 322 CD ARG A 46 -6.495 6.118 -14.166 1.00 1.74 C ATOM 323 NE ARG A 46 -7.303 5.498 -15.227 1.00 2.72 N ATOM 324 CZ ARG A 46 -7.201 5.627 -16.534 1.00 3.70 C ATOM 325 NH1 ARG A 46 -6.338 6.416 -17.110 1.00 4.22 N ATOM 326 NH2 ARG A 46 -8.027 4.953 -17.271 1.00 4.84 N ATOM 0 H ARG A 46 -4.160 4.374 -11.298 1.00 0.45 H new ATOM 0 HA ARG A 46 -4.308 6.984 -12.535 1.00 0.56 H new ATOM 0 HB2 ARG A 46 -6.220 5.355 -10.782 1.00 0.77 H new ATOM 0 HB3 ARG A 46 -6.647 6.888 -11.515 1.00 0.77 H new ATOM 0 HG2 ARG A 46 -5.926 4.366 -13.055 1.00 0.95 H new ATOM 0 HG3 ARG A 46 -7.558 4.916 -12.733 1.00 0.95 H new ATOM 0 HD2 ARG A 46 -6.873 7.117 -13.947 1.00 1.74 H new ATOM 0 HD3 ARG A 46 -5.465 6.233 -14.503 1.00 1.74 H new ATOM 0 HE ARG A 46 -8.048 4.880 -14.905 1.00 2.72 H new ATOM 0 HH11 ARG A 46 -5.698 6.972 -16.543 1.00 4.22 H new ATOM 0 HH12 ARG A 46 -6.303 6.477 -18.128 1.00 4.22 H new ATOM 0 HH21 ARG A 46 -8.724 4.350 -16.835 1.00 4.84 H new ATOM 0 HH22 ARG A 46 -7.980 5.026 -18.287 1.00 4.84 H new ATOM 340 N ALA A 47 -3.558 6.888 -9.424 1.00 0.42 N ATOM 341 CA ALA A 47 -3.449 7.542 -8.111 1.00 0.40 C ATOM 342 C ALA A 47 -2.906 8.986 -8.098 1.00 0.46 C ATOM 343 O ALA A 47 -1.955 9.317 -8.815 1.00 0.65 O ATOM 344 CB ALA A 47 -2.596 6.650 -7.206 1.00 0.40 C ATOM 0 H ALA A 47 -3.014 6.027 -9.481 1.00 0.42 H new ATOM 0 HA ALA A 47 -4.472 7.654 -7.752 1.00 0.40 H new ATOM 0 HB1 ALA A 47 -2.500 7.114 -6.224 1.00 0.40 H new ATOM 0 HB2 ALA A 47 -3.073 5.675 -7.102 1.00 0.40 H new ATOM 0 HB3 ALA A 47 -1.607 6.525 -7.646 1.00 0.40 H new ATOM 350 N THR A 48 -3.455 9.824 -7.209 1.00 0.38 N ATOM 351 CA THR A 48 -2.995 11.211 -6.990 1.00 0.40 C ATOM 352 C THR A 48 -2.034 11.333 -5.804 1.00 0.46 C ATOM 353 O THR A 48 -1.167 12.214 -5.828 1.00 0.61 O ATOM 354 CB THR A 48 -4.160 12.192 -6.834 1.00 0.46 C ATOM 355 OG1 THR A 48 -4.952 11.836 -5.738 1.00 0.56 O ATOM 356 CG2 THR A 48 -5.073 12.222 -8.057 1.00 0.53 C ATOM 0 H THR A 48 -4.239 9.560 -6.613 1.00 0.38 H new ATOM 0 HA THR A 48 -2.445 11.481 -7.891 1.00 0.40 H new ATOM 0 HB THR A 48 -3.707 13.174 -6.700 1.00 0.46 H new ATOM 0 HG1 THR A 48 -5.692 12.472 -5.649 1.00 0.56 H new ATOM 0 HG21 THR A 48 -5.881 12.934 -7.890 1.00 0.53 H new ATOM 0 HG22 THR A 48 -4.498 12.523 -8.933 1.00 0.53 H new ATOM 0 HG23 THR A 48 -5.493 11.230 -8.222 1.00 0.53 H new ATOM 364 N ALA A 49 -2.106 10.404 -4.836 1.00 0.44 N ATOM 365 CA ALA A 49 -1.035 10.149 -3.868 1.00 0.45 C ATOM 366 C ALA A 49 -0.627 8.662 -3.846 1.00 0.45 C ATOM 367 O ALA A 49 -1.493 7.790 -3.917 1.00 0.42 O ATOM 368 CB ALA A 49 -1.473 10.650 -2.486 1.00 0.51 C ATOM 0 H ALA A 49 -2.920 9.804 -4.705 1.00 0.44 H new ATOM 0 HA ALA A 49 -0.144 10.699 -4.170 1.00 0.45 H new ATOM 0 HB1 ALA A 49 -0.679 10.462 -1.763 1.00 0.51 H new ATOM 0 HB2 ALA A 49 -1.675 11.720 -2.534 1.00 0.51 H new ATOM 0 HB3 ALA A 49 -2.377 10.124 -2.178 1.00 0.51 H new ATOM 374 N ILE A 50 0.677 8.381 -3.728 1.00 0.48 N ATOM 375 CA ILE A 50 1.271 7.037 -3.551 1.00 0.45 C ATOM 376 C ILE A 50 2.644 7.139 -2.873 1.00 0.48 C ATOM 377 O ILE A 50 3.578 7.698 -3.447 1.00 0.61 O ATOM 378 CB ILE A 50 1.448 6.249 -4.885 1.00 0.52 C ATOM 379 CG1 ILE A 50 1.685 7.141 -6.129 1.00 0.59 C ATOM 380 CG2 ILE A 50 0.278 5.278 -5.100 1.00 0.48 C ATOM 381 CD1 ILE A 50 2.139 6.360 -7.372 1.00 0.70 C ATOM 0 H ILE A 50 1.385 9.115 -3.754 1.00 0.48 H new ATOM 0 HA ILE A 50 0.563 6.490 -2.929 1.00 0.45 H new ATOM 0 HB ILE A 50 2.369 5.677 -4.773 1.00 0.52 H new ATOM 0 HG12 ILE A 50 0.764 7.675 -6.363 1.00 0.59 H new ATOM 0 HG13 ILE A 50 2.437 7.892 -5.888 1.00 0.59 H new ATOM 0 HG21 ILE A 50 0.421 4.738 -6.036 1.00 0.48 H new ATOM 0 HG22 ILE A 50 0.238 4.568 -4.274 1.00 0.48 H new ATOM 0 HG23 ILE A 50 -0.656 5.838 -5.143 1.00 0.48 H new ATOM 0 HD11 ILE A 50 2.285 7.051 -8.203 1.00 0.70 H new ATOM 0 HD12 ILE A 50 3.077 5.848 -7.157 1.00 0.70 H new ATOM 0 HD13 ILE A 50 1.378 5.627 -7.639 1.00 0.70 H new ATOM 393 N LYS A 51 2.791 6.552 -1.682 1.00 0.35 N ATOM 394 CA LYS A 51 4.060 6.426 -0.941 1.00 0.30 C ATOM 395 C LYS A 51 4.079 5.201 -0.018 1.00 0.24 C ATOM 396 O LYS A 51 3.020 4.733 0.407 1.00 0.28 O ATOM 397 CB LYS A 51 4.337 7.721 -0.168 1.00 0.51 C ATOM 398 CG LYS A 51 3.253 8.054 0.865 1.00 0.68 C ATOM 399 CD LYS A 51 2.946 9.549 0.915 1.00 0.80 C ATOM 400 CE LYS A 51 2.191 9.966 -0.351 1.00 0.96 C ATOM 401 NZ LYS A 51 1.699 11.356 -0.269 1.00 1.36 N ATOM 0 H LYS A 51 2.004 6.135 -1.185 1.00 0.35 H new ATOM 0 HA LYS A 51 4.860 6.269 -1.664 1.00 0.30 H new ATOM 0 HB2 LYS A 51 5.298 7.635 0.339 1.00 0.51 H new ATOM 0 HB3 LYS A 51 4.422 8.547 -0.874 1.00 0.51 H new ATOM 0 HG2 LYS A 51 2.343 7.505 0.624 1.00 0.68 H new ATOM 0 HG3 LYS A 51 3.576 7.718 1.850 1.00 0.68 H new ATOM 0 HD2 LYS A 51 2.349 9.778 1.798 1.00 0.80 H new ATOM 0 HD3 LYS A 51 3.872 10.117 1.001 1.00 0.80 H new ATOM 0 HE2 LYS A 51 2.848 9.864 -1.215 1.00 0.96 H new ATOM 0 HE3 LYS A 51 1.349 9.292 -0.510 1.00 0.96 H new ATOM 0 HZ1 LYS A 51 1.194 11.598 -1.146 1.00 1.36 H new ATOM 0 HZ2 LYS A 51 1.052 11.448 0.540 1.00 1.36 H new ATOM 0 HZ3 LYS A 51 2.504 12.002 -0.144 1.00 1.36 H new ATOM 415 N VAL A 52 5.282 4.715 0.298 1.00 0.26 N ATOM 416 CA VAL A 52 5.549 3.583 1.210 1.00 0.28 C ATOM 417 C VAL A 52 6.645 3.962 2.201 1.00 0.34 C ATOM 418 O VAL A 52 7.604 4.631 1.816 1.00 0.48 O ATOM 419 CB VAL A 52 5.985 2.304 0.452 1.00 0.30 C ATOM 420 CG1 VAL A 52 6.007 1.060 1.353 1.00 0.35 C ATOM 421 CG2 VAL A 52 5.082 1.985 -0.744 1.00 0.30 C ATOM 0 H VAL A 52 6.139 5.112 -0.088 1.00 0.26 H new ATOM 0 HA VAL A 52 4.616 3.368 1.730 1.00 0.28 H new ATOM 0 HB VAL A 52 6.993 2.531 0.105 1.00 0.30 H new ATOM 0 HG11 VAL A 52 6.319 0.194 0.770 1.00 0.35 H new ATOM 0 HG12 VAL A 52 6.708 1.217 2.173 1.00 0.35 H new ATOM 0 HG13 VAL A 52 5.010 0.885 1.756 1.00 0.35 H new ATOM 0 HG21 VAL A 52 5.436 1.079 -1.236 1.00 0.30 H new ATOM 0 HG22 VAL A 52 4.060 1.834 -0.398 1.00 0.30 H new ATOM 0 HG23 VAL A 52 5.107 2.815 -1.450 1.00 0.30 H new ATOM 431 N THR A 53 6.552 3.513 3.455 1.00 0.30 N ATOM 432 CA THR A 53 7.628 3.697 4.443 1.00 0.30 C ATOM 433 C THR A 53 7.872 2.435 5.249 1.00 0.27 C ATOM 434 O THR A 53 6.967 1.940 5.900 1.00 0.25 O ATOM 435 CB THR A 53 7.309 4.887 5.367 1.00 0.32 C ATOM 436 OG1 THR A 53 7.253 6.084 4.620 1.00 0.46 O ATOM 437 CG2 THR A 53 8.346 5.132 6.448 1.00 0.35 C ATOM 0 H THR A 53 5.738 3.015 3.816 1.00 0.30 H new ATOM 0 HA THR A 53 8.547 3.915 3.899 1.00 0.30 H new ATOM 0 HB THR A 53 6.359 4.623 5.832 1.00 0.32 H new ATOM 0 HG1 THR A 53 7.048 6.833 5.218 1.00 0.46 H new ATOM 0 HG21 THR A 53 8.045 5.987 7.054 1.00 0.35 H new ATOM 0 HG22 THR A 53 8.427 4.249 7.082 1.00 0.35 H new ATOM 0 HG23 THR A 53 9.312 5.337 5.986 1.00 0.35 H new ATOM 445 N ASP A 54 9.101 1.926 5.250 1.00 0.33 N ATOM 446 CA ASP A 54 9.554 0.910 6.210 1.00 0.30 C ATOM 447 C ASP A 54 9.557 1.530 7.609 1.00 0.26 C ATOM 448 O ASP A 54 10.103 2.611 7.837 1.00 0.34 O ATOM 449 CB ASP A 54 10.970 0.455 5.765 1.00 0.32 C ATOM 450 CG ASP A 54 11.818 -0.245 6.840 1.00 0.56 C ATOM 451 OD1 ASP A 54 13.067 -0.099 6.804 1.00 1.97 O ATOM 452 OD2 ASP A 54 11.265 -0.965 7.695 1.00 1.57 O ATOM 0 H ASP A 54 9.819 2.205 4.582 1.00 0.33 H new ATOM 0 HA ASP A 54 8.898 0.040 6.238 1.00 0.30 H new ATOM 0 HB2 ASP A 54 10.864 -0.221 4.916 1.00 0.32 H new ATOM 0 HB3 ASP A 54 11.517 1.329 5.410 1.00 0.32 H new ATOM 457 N ILE A 55 8.903 0.838 8.536 1.00 0.22 N ATOM 458 CA ILE A 55 8.782 1.200 9.954 1.00 0.29 C ATOM 459 C ILE A 55 9.214 0.007 10.828 1.00 0.37 C ATOM 460 O ILE A 55 8.663 -0.269 11.899 1.00 0.46 O ATOM 461 CB ILE A 55 7.389 1.814 10.239 1.00 0.34 C ATOM 462 CG1 ILE A 55 6.219 0.849 9.947 1.00 0.26 C ATOM 463 CG2 ILE A 55 7.228 3.120 9.449 1.00 0.44 C ATOM 464 CD1 ILE A 55 4.823 1.487 9.817 1.00 0.32 C ATOM 0 H ILE A 55 8.418 -0.032 8.314 1.00 0.22 H new ATOM 0 HA ILE A 55 9.470 2.000 10.229 1.00 0.29 H new ATOM 0 HB ILE A 55 7.344 2.019 11.309 1.00 0.34 H new ATOM 0 HG12 ILE A 55 6.439 0.315 9.022 1.00 0.26 H new ATOM 0 HG13 ILE A 55 6.182 0.105 10.743 1.00 0.26 H new ATOM 0 HG21 ILE A 55 6.247 3.549 9.652 1.00 0.44 H new ATOM 0 HG22 ILE A 55 8.002 3.826 9.751 1.00 0.44 H new ATOM 0 HG23 ILE A 55 7.320 2.914 8.383 1.00 0.44 H new ATOM 0 HD11 ILE A 55 4.086 0.711 9.612 1.00 0.32 H new ATOM 0 HD12 ILE A 55 4.567 1.995 10.747 1.00 0.32 H new ATOM 0 HD13 ILE A 55 4.827 2.208 8.999 1.00 0.32 H new ATOM 476 N SER A 56 10.186 -0.745 10.299 1.00 0.41 N ATOM 477 CA SER A 56 10.724 -2.003 10.800 1.00 0.47 C ATOM 478 C SER A 56 12.226 -2.114 10.497 1.00 0.51 C ATOM 479 O SER A 56 12.689 -3.067 9.872 1.00 0.52 O ATOM 480 CB SER A 56 9.870 -3.145 10.253 1.00 0.49 C ATOM 481 OG SER A 56 10.155 -4.392 10.860 1.00 1.27 O ATOM 0 H SER A 56 10.652 -0.460 9.437 1.00 0.41 H new ATOM 0 HA SER A 56 10.664 -2.055 11.887 1.00 0.47 H new ATOM 0 HB2 SER A 56 8.817 -2.907 10.403 1.00 0.49 H new ATOM 0 HB3 SER A 56 10.029 -3.226 9.178 1.00 0.49 H new ATOM 0 HG SER A 56 10.303 -4.262 11.820 1.00 1.27 H new ATOM 487 N GLY A 57 13.024 -1.151 10.966 1.00 0.68 N ATOM 488 CA GLY A 57 14.484 -1.044 10.774 1.00 0.82 C ATOM 489 C GLY A 57 15.361 -2.222 11.242 1.00 0.95 C ATOM 490 O GLY A 57 16.582 -2.192 11.073 1.00 1.31 O ATOM 0 H GLY A 57 12.654 -0.379 11.521 1.00 0.68 H new ATOM 0 HA2 GLY A 57 14.671 -0.889 9.711 1.00 0.82 H new ATOM 0 HA3 GLY A 57 14.825 -0.147 11.292 1.00 0.82 H new ATOM 494 N GLY A 58 14.759 -3.268 11.811 1.00 0.81 N ATOM 495 CA GLY A 58 15.414 -4.464 12.350 1.00 0.95 C ATOM 496 C GLY A 58 14.605 -5.751 12.142 1.00 0.92 C ATOM 497 O GLY A 58 14.750 -6.686 12.930 1.00 1.43 O ATOM 0 H GLY A 58 13.745 -3.307 11.914 1.00 0.81 H new ATOM 0 HA2 GLY A 58 16.390 -4.578 11.878 1.00 0.95 H new ATOM 0 HA3 GLY A 58 15.590 -4.323 13.416 1.00 0.95 H new ATOM 501 N CYS A 59 13.722 -5.784 11.134 1.00 0.74 N ATOM 502 CA CYS A 59 12.972 -6.975 10.688 1.00 0.84 C ATOM 503 C CYS A 59 12.366 -6.810 9.278 1.00 0.76 C ATOM 504 O CYS A 59 12.115 -7.790 8.574 1.00 0.98 O ATOM 505 CB CYS A 59 11.824 -7.256 11.675 1.00 1.04 C ATOM 506 SG CYS A 59 11.542 -9.045 11.799 1.00 1.52 S ATOM 0 H CYS A 59 13.500 -4.954 10.585 1.00 0.74 H new ATOM 0 HA CYS A 59 13.683 -7.800 10.655 1.00 0.84 H new ATOM 0 HB2 CYS A 59 12.068 -6.848 12.656 1.00 1.04 H new ATOM 0 HB3 CYS A 59 10.914 -6.758 11.340 1.00 1.04 H new ATOM 0 HG CYS A 59 10.573 -9.275 12.635 1.00 1.52 H new ATOM 512 N GLY A 60 12.073 -5.565 8.892 1.00 0.58 N ATOM 513 CA GLY A 60 11.374 -5.158 7.679 1.00 0.54 C ATOM 514 C GLY A 60 10.014 -5.838 7.463 1.00 0.56 C ATOM 515 O GLY A 60 9.696 -6.243 6.341 1.00 0.63 O ATOM 0 H GLY A 60 12.339 -4.762 9.462 1.00 0.58 H new ATOM 0 HA2 GLY A 60 11.225 -4.079 7.707 1.00 0.54 H new ATOM 0 HA3 GLY A 60 12.011 -5.370 6.820 1.00 0.54 H new ATOM 519 N ALA A 61 9.246 -6.010 8.544 1.00 0.57 N ATOM 520 CA ALA A 61 7.905 -6.606 8.537 1.00 0.63 C ATOM 521 C ALA A 61 6.764 -5.567 8.499 1.00 0.54 C ATOM 522 O ALA A 61 5.732 -5.798 7.873 1.00 0.77 O ATOM 523 CB ALA A 61 7.797 -7.495 9.781 1.00 0.81 C ATOM 0 H ALA A 61 9.549 -5.730 9.477 1.00 0.57 H new ATOM 0 HA ALA A 61 7.784 -7.184 7.621 1.00 0.63 H new ATOM 0 HB1 ALA A 61 6.811 -7.958 9.813 1.00 0.81 H new ATOM 0 HB2 ALA A 61 8.561 -8.271 9.741 1.00 0.81 H new ATOM 0 HB3 ALA A 61 7.942 -6.889 10.675 1.00 0.81 H new ATOM 529 N MET A 62 6.939 -4.413 9.150 1.00 0.59 N ATOM 530 CA MET A 62 5.963 -3.321 9.166 1.00 0.39 C ATOM 531 C MET A 62 6.287 -2.266 8.115 1.00 0.30 C ATOM 532 O MET A 62 7.436 -1.832 7.997 1.00 0.31 O ATOM 533 CB MET A 62 5.918 -2.645 10.544 1.00 0.51 C ATOM 534 CG MET A 62 5.247 -3.469 11.635 1.00 0.59 C ATOM 535 SD MET A 62 5.952 -3.386 13.307 1.00 1.29 S ATOM 536 CE MET A 62 7.525 -4.250 13.077 1.00 1.29 C ATOM 0 H MET A 62 7.779 -4.209 9.691 1.00 0.59 H new ATOM 0 HA MET A 62 4.992 -3.763 8.941 1.00 0.39 H new ATOM 0 HB2 MET A 62 6.937 -2.417 10.855 1.00 0.51 H new ATOM 0 HB3 MET A 62 5.393 -1.694 10.450 1.00 0.51 H new ATOM 0 HG2 MET A 62 4.203 -3.160 11.695 1.00 0.59 H new ATOM 0 HG3 MET A 62 5.253 -4.512 11.319 1.00 0.59 H new ATOM 0 HE1 MET A 62 7.933 -4.528 14.049 1.00 1.29 H new ATOM 0 HE2 MET A 62 7.363 -5.148 12.481 1.00 1.29 H new ATOM 0 HE3 MET A 62 8.228 -3.595 12.562 1.00 1.29 H new ATOM 546 N TYR A 63 5.242 -1.782 7.439 1.00 0.26 N ATOM 547 CA TYR A 63 5.320 -0.659 6.508 1.00 0.26 C ATOM 548 C TYR A 63 4.086 0.250 6.570 1.00 0.26 C ATOM 549 O TYR A 63 2.955 -0.206 6.695 1.00 0.29 O ATOM 550 CB TYR A 63 5.477 -1.139 5.064 1.00 0.32 C ATOM 551 CG TYR A 63 6.702 -1.970 4.745 1.00 0.35 C ATOM 552 CD1 TYR A 63 6.655 -3.359 4.967 1.00 1.91 C ATOM 553 CD2 TYR A 63 7.878 -1.380 4.237 1.00 1.70 C ATOM 554 CE1 TYR A 63 7.788 -4.154 4.741 1.00 1.92 C ATOM 555 CE2 TYR A 63 9.029 -2.166 4.051 1.00 1.69 C ATOM 556 CZ TYR A 63 8.992 -3.553 4.322 1.00 0.38 C ATOM 557 OH TYR A 63 10.106 -4.324 4.206 1.00 0.42 O ATOM 0 H TYR A 63 4.302 -2.168 7.527 1.00 0.26 H new ATOM 0 HA TYR A 63 6.197 -0.090 6.817 1.00 0.26 H new ATOM 0 HB2 TYR A 63 4.594 -1.723 4.803 1.00 0.32 H new ATOM 0 HB3 TYR A 63 5.483 -0.263 4.415 1.00 0.32 H new ATOM 0 HD1 TYR A 63 5.740 -3.816 5.314 1.00 1.91 H new ATOM 0 HD2 TYR A 63 7.894 -0.328 3.992 1.00 1.70 H new ATOM 0 HE1 TYR A 63 7.738 -5.223 4.887 1.00 1.92 H new ATOM 0 HE2 TYR A 63 9.943 -1.709 3.701 1.00 1.69 H new ATOM 0 HH TYR A 63 10.087 -5.031 4.884 1.00 0.42 H new ATOM 567 N GLU A 64 4.300 1.541 6.388 1.00 0.26 N ATOM 568 CA GLU A 64 3.288 2.552 6.100 1.00 0.35 C ATOM 569 C GLU A 64 2.973 2.538 4.597 1.00 0.53 C ATOM 570 O GLU A 64 3.902 2.466 3.793 1.00 0.81 O ATOM 571 CB GLU A 64 3.853 3.925 6.511 1.00 0.60 C ATOM 572 CG GLU A 64 2.798 4.871 7.068 1.00 0.39 C ATOM 573 CD GLU A 64 3.419 6.231 7.422 1.00 0.79 C ATOM 574 OE1 GLU A 64 3.458 7.136 6.550 1.00 2.34 O ATOM 575 OE2 GLU A 64 3.860 6.420 8.581 1.00 1.48 O ATOM 0 H GLU A 64 5.238 1.939 6.439 1.00 0.26 H new ATOM 0 HA GLU A 64 2.370 2.349 6.652 1.00 0.35 H new ATOM 0 HB2 GLU A 64 4.632 3.780 7.260 1.00 0.60 H new ATOM 0 HB3 GLU A 64 4.326 4.389 5.645 1.00 0.60 H new ATOM 0 HG2 GLU A 64 2.003 5.009 6.335 1.00 0.39 H new ATOM 0 HG3 GLU A 64 2.341 4.432 7.955 1.00 0.39 H new ATOM 582 N ILE A 65 1.704 2.643 4.197 1.00 0.39 N ATOM 583 CA ILE A 65 1.296 2.864 2.798 1.00 0.33 C ATOM 584 C ILE A 65 0.191 3.921 2.749 1.00 0.25 C ATOM 585 O ILE A 65 -0.857 3.743 3.367 1.00 0.26 O ATOM 586 CB ILE A 65 0.832 1.552 2.119 1.00 0.36 C ATOM 587 CG1 ILE A 65 1.977 0.521 2.022 1.00 0.50 C ATOM 588 CG2 ILE A 65 0.296 1.865 0.710 1.00 0.36 C ATOM 589 CD1 ILE A 65 1.548 -0.853 1.491 1.00 0.62 C ATOM 0 H ILE A 65 0.916 2.577 4.841 1.00 0.39 H new ATOM 0 HA ILE A 65 2.163 3.220 2.241 1.00 0.33 H new ATOM 0 HB ILE A 65 0.043 1.117 2.733 1.00 0.36 H new ATOM 0 HG12 ILE A 65 2.756 0.921 1.373 1.00 0.50 H new ATOM 0 HG13 ILE A 65 2.420 0.393 3.010 1.00 0.50 H new ATOM 0 HG21 ILE A 65 -0.031 0.942 0.232 1.00 0.36 H new ATOM 0 HG22 ILE A 65 -0.547 2.552 0.786 1.00 0.36 H new ATOM 0 HG23 ILE A 65 1.085 2.323 0.114 1.00 0.36 H new ATOM 0 HD11 ILE A 65 2.413 -1.515 1.455 1.00 0.62 H new ATOM 0 HD12 ILE A 65 0.792 -1.278 2.151 1.00 0.62 H new ATOM 0 HD13 ILE A 65 1.134 -0.743 0.489 1.00 0.62 H new ATOM 601 N LYS A 66 0.391 4.985 1.963 1.00 0.22 N ATOM 602 CA LYS A 66 -0.586 6.072 1.765 1.00 0.24 C ATOM 603 C LYS A 66 -0.894 6.232 0.276 1.00 0.28 C ATOM 604 O LYS A 66 0.002 6.563 -0.502 1.00 0.40 O ATOM 605 CB LYS A 66 -0.067 7.364 2.434 1.00 0.45 C ATOM 606 CG LYS A 66 -0.283 7.390 3.954 1.00 0.92 C ATOM 607 CD LYS A 66 0.626 8.394 4.676 1.00 1.49 C ATOM 608 CE LYS A 66 0.290 8.405 6.175 1.00 2.05 C ATOM 609 NZ LYS A 66 1.398 8.967 6.982 1.00 2.85 N ATOM 0 H LYS A 66 1.253 5.121 1.434 1.00 0.22 H new ATOM 0 HA LYS A 66 -1.533 5.830 2.248 1.00 0.24 H new ATOM 0 HB2 LYS A 66 0.997 7.472 2.223 1.00 0.45 H new ATOM 0 HB3 LYS A 66 -0.569 8.223 1.988 1.00 0.45 H new ATOM 0 HG2 LYS A 66 -1.324 7.637 4.163 1.00 0.92 H new ATOM 0 HG3 LYS A 66 -0.105 6.393 4.357 1.00 0.92 H new ATOM 0 HD2 LYS A 66 1.672 8.125 4.529 1.00 1.49 H new ATOM 0 HD3 LYS A 66 0.491 9.390 4.255 1.00 1.49 H new ATOM 0 HE2 LYS A 66 -0.614 8.991 6.341 1.00 2.05 H new ATOM 0 HE3 LYS A 66 0.077 7.389 6.507 1.00 2.05 H new ATOM 0 HZ1 LYS A 66 1.170 8.880 7.993 1.00 2.85 H new ATOM 0 HZ2 LYS A 66 2.275 8.446 6.779 1.00 2.85 H new ATOM 0 HZ3 LYS A 66 1.528 9.970 6.741 1.00 2.85 H new ATOM 623 N ILE A 67 -2.144 5.952 -0.115 1.00 0.21 N ATOM 624 CA ILE A 67 -2.655 5.977 -1.489 1.00 0.25 C ATOM 625 C ILE A 67 -3.852 6.942 -1.579 1.00 0.26 C ATOM 626 O ILE A 67 -4.522 7.206 -0.583 1.00 0.26 O ATOM 627 CB ILE A 67 -3.030 4.567 -2.007 1.00 0.25 C ATOM 628 CG1 ILE A 67 -2.022 3.503 -1.523 1.00 0.21 C ATOM 629 CG2 ILE A 67 -3.164 4.577 -3.540 1.00 0.35 C ATOM 630 CD1 ILE A 67 -1.884 2.237 -2.365 1.00 0.24 C ATOM 0 H ILE A 67 -2.864 5.688 0.557 1.00 0.21 H new ATOM 0 HA ILE A 67 -1.856 6.336 -2.137 1.00 0.25 H new ATOM 0 HB ILE A 67 -3.999 4.294 -1.590 1.00 0.25 H new ATOM 0 HG12 ILE A 67 -1.041 3.973 -1.457 1.00 0.21 H new ATOM 0 HG13 ILE A 67 -2.303 3.207 -0.512 1.00 0.21 H new ATOM 0 HG21 ILE A 67 -3.428 3.579 -3.889 1.00 0.35 H new ATOM 0 HG22 ILE A 67 -3.943 5.281 -3.833 1.00 0.35 H new ATOM 0 HG23 ILE A 67 -2.216 4.878 -3.986 1.00 0.35 H new ATOM 0 HD11 ILE A 67 -1.144 1.577 -1.912 1.00 0.24 H new ATOM 0 HD12 ILE A 67 -2.845 1.725 -2.413 1.00 0.24 H new ATOM 0 HD13 ILE A 67 -1.564 2.503 -3.372 1.00 0.24 H new ATOM 642 N GLU A 68 -4.169 7.453 -2.761 1.00 0.29 N ATOM 643 CA GLU A 68 -5.443 8.105 -3.102 1.00 0.26 C ATOM 644 C GLU A 68 -5.657 7.979 -4.610 1.00 0.30 C ATOM 645 O GLU A 68 -4.717 8.208 -5.362 1.00 0.35 O ATOM 646 CB GLU A 68 -5.343 9.569 -2.689 1.00 0.27 C ATOM 647 CG GLU A 68 -6.516 10.514 -3.030 1.00 0.32 C ATOM 648 CD GLU A 68 -6.429 11.824 -2.229 1.00 0.44 C ATOM 649 OE1 GLU A 68 -5.883 12.845 -2.710 1.00 1.44 O ATOM 650 OE2 GLU A 68 -6.947 11.854 -1.085 1.00 1.73 O ATOM 0 H GLU A 68 -3.522 7.427 -3.549 1.00 0.29 H new ATOM 0 HA GLU A 68 -6.285 7.642 -2.587 1.00 0.26 H new ATOM 0 HB2 GLU A 68 -5.196 9.599 -1.609 1.00 0.27 H new ATOM 0 HB3 GLU A 68 -4.443 9.981 -3.145 1.00 0.27 H new ATOM 0 HG2 GLU A 68 -6.508 10.736 -4.097 1.00 0.32 H new ATOM 0 HG3 GLU A 68 -7.461 10.016 -2.815 1.00 0.32 H new ATOM 657 N SER A 69 -6.843 7.579 -5.069 1.00 0.32 N ATOM 658 CA SER A 69 -7.116 7.315 -6.494 1.00 0.36 C ATOM 659 C SER A 69 -8.606 7.395 -6.774 1.00 0.38 C ATOM 660 O SER A 69 -9.389 6.899 -5.965 1.00 0.35 O ATOM 661 CB SER A 69 -6.672 5.897 -6.860 1.00 0.36 C ATOM 662 OG SER A 69 -6.850 5.659 -8.242 1.00 0.36 O ATOM 0 H SER A 69 -7.650 7.426 -4.464 1.00 0.32 H new ATOM 0 HA SER A 69 -6.573 8.060 -7.076 1.00 0.36 H new ATOM 0 HB2 SER A 69 -5.624 5.759 -6.594 1.00 0.36 H new ATOM 0 HB3 SER A 69 -7.246 5.171 -6.284 1.00 0.36 H new ATOM 0 HG SER A 69 -7.237 4.768 -8.373 1.00 0.36 H new ATOM 668 N GLU A 70 -9.021 7.965 -7.911 1.00 0.46 N ATOM 669 CA GLU A 70 -10.427 8.139 -8.265 1.00 0.52 C ATOM 670 C GLU A 70 -11.235 6.828 -8.317 1.00 0.51 C ATOM 671 O GLU A 70 -12.458 6.854 -8.187 1.00 0.62 O ATOM 672 CB GLU A 70 -10.532 8.964 -9.545 1.00 0.81 C ATOM 673 CG GLU A 70 -10.261 8.160 -10.817 1.00 1.62 C ATOM 674 CD GLU A 70 -10.559 8.975 -12.078 1.00 1.99 C ATOM 675 OE1 GLU A 70 -11.458 8.566 -12.853 1.00 2.42 O ATOM 676 OE2 GLU A 70 -9.947 10.052 -12.290 1.00 2.78 O ATOM 0 H GLU A 70 -8.378 8.322 -8.618 1.00 0.46 H new ATOM 0 HA GLU A 70 -10.903 8.692 -7.455 1.00 0.52 H new ATOM 0 HB2 GLU A 70 -11.530 9.399 -9.606 1.00 0.81 H new ATOM 0 HB3 GLU A 70 -9.826 9.793 -9.492 1.00 0.81 H new ATOM 0 HG2 GLU A 70 -9.219 7.839 -10.829 1.00 1.62 H new ATOM 0 HG3 GLU A 70 -10.873 7.258 -10.814 1.00 1.62 H new ATOM 683 N GLU A 71 -10.555 5.683 -8.447 1.00 0.48 N ATOM 684 CA GLU A 71 -11.157 4.348 -8.500 1.00 0.50 C ATOM 685 C GLU A 71 -11.718 3.850 -7.156 1.00 0.42 C ATOM 686 O GLU A 71 -12.543 2.934 -7.136 1.00 0.50 O ATOM 687 CB GLU A 71 -10.125 3.363 -9.068 1.00 0.61 C ATOM 688 CG GLU A 71 -9.153 2.847 -7.996 1.00 0.41 C ATOM 689 CD GLU A 71 -7.873 2.316 -8.649 1.00 0.40 C ATOM 690 OE1 GLU A 71 -7.872 1.141 -9.098 1.00 1.54 O ATOM 691 OE2 GLU A 71 -6.895 3.092 -8.758 1.00 1.75 O ATOM 0 H GLU A 71 -9.538 5.661 -8.520 1.00 0.48 H new ATOM 0 HA GLU A 71 -12.027 4.413 -9.153 1.00 0.50 H new ATOM 0 HB2 GLU A 71 -10.644 2.518 -9.520 1.00 0.61 H new ATOM 0 HB3 GLU A 71 -9.560 3.851 -9.862 1.00 0.61 H new ATOM 0 HG2 GLU A 71 -8.908 3.650 -7.301 1.00 0.41 H new ATOM 0 HG3 GLU A 71 -9.628 2.056 -7.415 1.00 0.41 H new ATOM 698 N PHE A 72 -11.286 4.425 -6.027 1.00 0.35 N ATOM 699 CA PHE A 72 -11.601 3.924 -4.684 1.00 0.36 C ATOM 700 C PHE A 72 -13.010 4.310 -4.179 1.00 0.38 C ATOM 701 O PHE A 72 -13.298 4.162 -2.990 1.00 0.44 O ATOM 702 CB PHE A 72 -10.484 4.378 -3.727 1.00 0.30 C ATOM 703 CG PHE A 72 -9.220 3.547 -3.675 1.00 0.32 C ATOM 704 CD1 PHE A 72 -7.975 4.201 -3.698 1.00 1.75 C ATOM 705 CD2 PHE A 72 -9.272 2.151 -3.482 1.00 1.46 C ATOM 706 CE1 PHE A 72 -6.789 3.468 -3.540 1.00 1.79 C ATOM 707 CE2 PHE A 72 -8.084 1.416 -3.332 1.00 1.44 C ATOM 708 CZ PHE A 72 -6.844 2.078 -3.357 1.00 0.41 C ATOM 0 H PHE A 72 -10.701 5.261 -6.021 1.00 0.35 H new ATOM 0 HA PHE A 72 -11.636 2.835 -4.725 1.00 0.36 H new ATOM 0 HB2 PHE A 72 -10.205 5.396 -3.997 1.00 0.30 H new ATOM 0 HB3 PHE A 72 -10.901 4.418 -2.721 1.00 0.30 H new ATOM 0 HD1 PHE A 72 -7.932 5.271 -3.838 1.00 1.75 H new ATOM 0 HD2 PHE A 72 -10.226 1.646 -3.449 1.00 1.46 H new ATOM 0 HE1 PHE A 72 -5.835 3.973 -3.559 1.00 1.79 H new ATOM 0 HE2 PHE A 72 -8.123 0.345 -3.198 1.00 1.44 H new ATOM 0 HZ PHE A 72 -5.931 1.515 -3.235 1.00 0.41 H new ATOM 718 N LYS A 73 -13.897 4.802 -5.060 1.00 0.42 N ATOM 719 CA LYS A 73 -15.214 5.348 -4.674 1.00 0.52 C ATOM 720 C LYS A 73 -16.244 4.270 -4.366 1.00 0.71 C ATOM 721 O LYS A 73 -16.949 4.350 -3.364 1.00 1.02 O ATOM 722 CB LYS A 73 -15.758 6.385 -5.679 1.00 0.55 C ATOM 723 CG LYS A 73 -15.792 5.929 -7.146 1.00 0.56 C ATOM 724 CD LYS A 73 -16.622 6.894 -8.008 1.00 1.01 C ATOM 725 CE LYS A 73 -16.371 6.590 -9.488 1.00 1.31 C ATOM 726 NZ LYS A 73 -17.218 7.406 -10.394 1.00 2.42 N ATOM 0 H LYS A 73 -13.722 4.833 -6.064 1.00 0.42 H new ATOM 0 HA LYS A 73 -15.033 5.881 -3.741 1.00 0.52 H new ATOM 0 HB2 LYS A 73 -16.769 6.661 -5.379 1.00 0.55 H new ATOM 0 HB3 LYS A 73 -15.148 7.286 -5.611 1.00 0.55 H new ATOM 0 HG2 LYS A 73 -14.776 5.872 -7.536 1.00 0.56 H new ATOM 0 HG3 LYS A 73 -16.214 4.926 -7.208 1.00 0.56 H new ATOM 0 HD2 LYS A 73 -17.682 6.787 -7.777 1.00 1.01 H new ATOM 0 HD3 LYS A 73 -16.350 7.926 -7.785 1.00 1.01 H new ATOM 0 HE2 LYS A 73 -15.321 6.771 -9.719 1.00 1.31 H new ATOM 0 HE3 LYS A 73 -16.561 5.533 -9.674 1.00 1.31 H new ATOM 0 HZ1 LYS A 73 -17.007 7.160 -11.382 1.00 2.42 H new ATOM 0 HZ2 LYS A 73 -18.221 7.216 -10.196 1.00 2.42 H new ATOM 0 HZ3 LYS A 73 -17.020 8.415 -10.239 1.00 2.42 H new ATOM 740 N GLU A 74 -16.286 3.216 -5.175 1.00 0.74 N ATOM 741 CA GLU A 74 -17.252 2.117 -5.054 1.00 0.97 C ATOM 742 C GLU A 74 -16.845 1.081 -3.989 1.00 0.93 C ATOM 743 O GLU A 74 -16.964 -0.127 -4.192 1.00 1.54 O ATOM 744 CB GLU A 74 -17.569 1.552 -6.450 1.00 1.21 C ATOM 745 CG GLU A 74 -16.384 0.872 -7.154 1.00 2.80 C ATOM 746 CD GLU A 74 -16.835 0.284 -8.492 1.00 3.06 C ATOM 747 OE1 GLU A 74 -16.706 0.977 -9.530 1.00 3.78 O ATOM 748 OE2 GLU A 74 -17.340 -0.865 -8.530 1.00 3.39 O ATOM 0 H GLU A 74 -15.637 3.095 -5.952 1.00 0.74 H new ATOM 0 HA GLU A 74 -18.194 2.500 -4.662 1.00 0.97 H new ATOM 0 HB2 GLU A 74 -18.382 0.831 -6.359 1.00 1.21 H new ATOM 0 HB3 GLU A 74 -17.932 2.363 -7.081 1.00 1.21 H new ATOM 0 HG2 GLU A 74 -15.584 1.594 -7.316 1.00 2.80 H new ATOM 0 HG3 GLU A 74 -15.978 0.084 -6.520 1.00 2.80 H new ATOM 755 N LYS A 75 -16.294 1.556 -2.867 1.00 0.44 N ATOM 756 CA LYS A 75 -15.686 0.762 -1.802 1.00 0.38 C ATOM 757 C LYS A 75 -16.062 1.282 -0.421 1.00 0.46 C ATOM 758 O LYS A 75 -16.097 2.492 -0.183 1.00 0.65 O ATOM 759 CB LYS A 75 -14.158 0.790 -1.971 1.00 0.36 C ATOM 760 CG LYS A 75 -13.647 0.269 -3.320 1.00 0.47 C ATOM 761 CD LYS A 75 -13.830 -1.247 -3.475 1.00 0.67 C ATOM 762 CE LYS A 75 -13.735 -1.617 -4.950 1.00 0.99 C ATOM 763 NZ LYS A 75 -13.736 -3.088 -5.139 1.00 1.54 N ATOM 0 H LYS A 75 -16.260 2.556 -2.670 1.00 0.44 H new ATOM 0 HA LYS A 75 -16.060 -0.259 -1.879 1.00 0.38 H new ATOM 0 HB2 LYS A 75 -13.811 1.815 -1.839 1.00 0.36 H new ATOM 0 HB3 LYS A 75 -13.708 0.197 -1.175 1.00 0.36 H new ATOM 0 HG2 LYS A 75 -14.175 0.779 -4.126 1.00 0.47 H new ATOM 0 HG3 LYS A 75 -12.591 0.516 -3.424 1.00 0.47 H new ATOM 0 HD2 LYS A 75 -13.067 -1.777 -2.905 1.00 0.67 H new ATOM 0 HD3 LYS A 75 -14.797 -1.551 -3.073 1.00 0.67 H new ATOM 0 HE2 LYS A 75 -14.573 -1.178 -5.492 1.00 0.99 H new ATOM 0 HE3 LYS A 75 -12.825 -1.194 -5.375 1.00 0.99 H new ATOM 0 HZ1 LYS A 75 -13.670 -3.308 -6.153 1.00 1.54 H new ATOM 0 HZ2 LYS A 75 -12.922 -3.502 -4.642 1.00 1.54 H new ATOM 0 HZ3 LYS A 75 -14.616 -3.487 -4.755 1.00 1.54 H new ATOM 777 N ARG A 76 -16.220 0.346 0.518 1.00 0.45 N ATOM 778 CA ARG A 76 -16.048 0.578 1.934 1.00 0.48 C ATOM 779 C ARG A 76 -14.574 0.761 2.287 1.00 0.41 C ATOM 780 O ARG A 76 -13.706 0.313 1.540 1.00 0.31 O ATOM 781 CB ARG A 76 -16.566 -0.637 2.693 1.00 0.54 C ATOM 782 CG ARG A 76 -17.987 -1.121 2.375 1.00 0.77 C ATOM 783 CD ARG A 76 -18.511 -1.885 3.595 1.00 1.43 C ATOM 784 NE ARG A 76 -19.848 -2.444 3.371 1.00 1.75 N ATOM 785 CZ ARG A 76 -20.469 -3.311 4.146 1.00 2.74 C ATOM 786 NH1 ARG A 76 -19.998 -3.726 5.286 1.00 3.81 N ATOM 787 NH2 ARG A 76 -21.604 -3.811 3.769 1.00 3.12 N ATOM 0 H ARG A 76 -16.478 -0.616 0.297 1.00 0.45 H new ATOM 0 HA ARG A 76 -16.594 1.482 2.204 1.00 0.48 H new ATOM 0 HB2 ARG A 76 -15.881 -1.465 2.510 1.00 0.54 H new ATOM 0 HB3 ARG A 76 -16.518 -0.413 3.759 1.00 0.54 H new ATOM 0 HG2 ARG A 76 -18.636 -0.275 2.148 1.00 0.77 H new ATOM 0 HG3 ARG A 76 -17.982 -1.765 1.495 1.00 0.77 H new ATOM 0 HD2 ARG A 76 -17.819 -2.691 3.840 1.00 1.43 H new ATOM 0 HD3 ARG A 76 -18.539 -1.216 4.455 1.00 1.43 H new ATOM 0 HE ARG A 76 -20.345 -2.132 2.536 1.00 1.75 H new ATOM 0 HH11 ARG A 76 -19.101 -3.378 5.624 1.00 3.81 H new ATOM 0 HH12 ARG A 76 -20.526 -4.399 5.841 1.00 3.81 H new ATOM 0 HH21 ARG A 76 -22.012 -3.533 2.877 1.00 3.12 H new ATOM 0 HH22 ARG A 76 -22.089 -4.482 4.365 1.00 3.12 H new ATOM 801 N THR A 77 -14.298 1.235 3.494 1.00 0.48 N ATOM 802 CA THR A 77 -12.977 1.239 4.144 1.00 0.46 C ATOM 803 C THR A 77 -12.212 -0.083 3.970 1.00 0.37 C ATOM 804 O THR A 77 -11.128 -0.112 3.390 1.00 0.32 O ATOM 805 CB THR A 77 -13.208 1.549 5.627 1.00 0.55 C ATOM 806 OG1 THR A 77 -13.792 2.829 5.751 1.00 0.66 O ATOM 807 CG2 THR A 77 -11.936 1.562 6.468 1.00 0.59 C ATOM 0 H THR A 77 -15.020 1.650 4.083 1.00 0.48 H new ATOM 0 HA THR A 77 -12.348 1.994 3.672 1.00 0.46 H new ATOM 0 HB THR A 77 -13.850 0.749 5.996 1.00 0.55 H new ATOM 0 HG1 THR A 77 -13.943 3.029 6.698 1.00 0.66 H new ATOM 0 HG21 THR A 77 -12.187 1.789 7.504 1.00 0.59 H new ATOM 0 HG22 THR A 77 -11.456 0.585 6.417 1.00 0.59 H new ATOM 0 HG23 THR A 77 -11.254 2.322 6.085 1.00 0.59 H new ATOM 815 N VAL A 78 -12.821 -1.197 4.378 1.00 0.38 N ATOM 816 CA VAL A 78 -12.286 -2.565 4.208 1.00 0.34 C ATOM 817 C VAL A 78 -12.040 -2.940 2.746 1.00 0.28 C ATOM 818 O VAL A 78 -10.993 -3.496 2.412 1.00 0.29 O ATOM 819 CB VAL A 78 -13.210 -3.584 4.907 1.00 0.41 C ATOM 820 CG1 VAL A 78 -14.681 -3.457 4.496 1.00 0.49 C ATOM 821 CG2 VAL A 78 -12.744 -5.030 4.727 1.00 0.51 C ATOM 0 H VAL A 78 -13.725 -1.181 4.850 1.00 0.38 H new ATOM 0 HA VAL A 78 -11.306 -2.589 4.684 1.00 0.34 H new ATOM 0 HB VAL A 78 -13.139 -3.329 5.964 1.00 0.41 H new ATOM 0 HG11 VAL A 78 -15.273 -4.204 5.026 1.00 0.49 H new ATOM 0 HG12 VAL A 78 -15.044 -2.461 4.748 1.00 0.49 H new ATOM 0 HG13 VAL A 78 -14.774 -3.616 3.422 1.00 0.49 H new ATOM 0 HG21 VAL A 78 -13.433 -5.701 5.240 1.00 0.51 H new ATOM 0 HG22 VAL A 78 -12.722 -5.276 3.665 1.00 0.51 H new ATOM 0 HG23 VAL A 78 -11.745 -5.145 5.147 1.00 0.51 H new ATOM 831 N GLN A 79 -12.970 -2.592 1.856 1.00 0.28 N ATOM 832 CA GLN A 79 -12.862 -2.939 0.436 1.00 0.27 C ATOM 833 C GLN A 79 -11.824 -2.073 -0.302 1.00 0.25 C ATOM 834 O GLN A 79 -11.262 -2.542 -1.287 1.00 0.41 O ATOM 835 CB GLN A 79 -14.245 -2.975 -0.250 1.00 0.38 C ATOM 836 CG GLN A 79 -15.241 -3.918 0.454 1.00 0.56 C ATOM 837 CD GLN A 79 -16.134 -4.714 -0.500 1.00 0.86 C ATOM 838 OE1 GLN A 79 -15.997 -5.922 -0.644 1.00 1.31 O ATOM 839 NE2 GLN A 79 -17.102 -4.113 -1.154 1.00 0.88 N ATOM 0 H GLN A 79 -13.812 -2.067 2.094 1.00 0.28 H new ATOM 0 HA GLN A 79 -12.475 -3.956 0.377 1.00 0.27 H new ATOM 0 HB2 GLN A 79 -14.660 -1.967 -0.272 1.00 0.38 H new ATOM 0 HB3 GLN A 79 -14.123 -3.292 -1.286 1.00 0.38 H new ATOM 0 HG2 GLN A 79 -14.684 -4.616 1.079 1.00 0.56 H new ATOM 0 HG3 GLN A 79 -15.873 -3.329 1.119 1.00 0.56 H new ATOM 0 HE21 GLN A 79 -17.239 -3.107 -1.052 1.00 0.88 H new ATOM 0 HE22 GLN A 79 -17.717 -4.652 -1.764 1.00 0.88 H new ATOM 848 N GLN A 80 -11.492 -0.869 0.189 1.00 0.17 N ATOM 849 CA GLN A 80 -10.291 -0.131 -0.226 1.00 0.18 C ATOM 850 C GLN A 80 -9.026 -0.859 0.257 1.00 0.21 C ATOM 851 O GLN A 80 -8.183 -1.203 -0.571 1.00 0.26 O ATOM 852 CB GLN A 80 -10.288 1.316 0.311 1.00 0.22 C ATOM 853 CG GLN A 80 -11.376 2.234 -0.273 1.00 0.25 C ATOM 854 CD GLN A 80 -11.304 3.663 0.267 1.00 0.38 C ATOM 855 OE1 GLN A 80 -10.542 3.984 1.174 1.00 0.34 O ATOM 856 NE2 GLN A 80 -12.084 4.579 -0.260 1.00 0.72 N ATOM 0 H GLN A 80 -12.051 -0.379 0.887 1.00 0.17 H new ATOM 0 HA GLN A 80 -10.300 -0.087 -1.315 1.00 0.18 H new ATOM 0 HB2 GLN A 80 -10.405 1.285 1.394 1.00 0.22 H new ATOM 0 HB3 GLN A 80 -9.313 1.760 0.108 1.00 0.22 H new ATOM 0 HG2 GLN A 80 -11.281 2.256 -1.359 1.00 0.25 H new ATOM 0 HG3 GLN A 80 -12.357 1.815 -0.048 1.00 0.25 H new ATOM 0 HE21 GLN A 80 -12.724 4.331 -1.015 1.00 0.72 H new ATOM 0 HE22 GLN A 80 -12.050 5.538 0.085 1.00 0.72 H new ATOM 865 N HIS A 81 -8.908 -1.146 1.565 1.00 0.21 N ATOM 866 CA HIS A 81 -7.741 -1.821 2.160 1.00 0.24 C ATOM 867 C HIS A 81 -7.362 -3.102 1.397 1.00 0.21 C ATOM 868 O HIS A 81 -6.210 -3.233 0.980 1.00 0.20 O ATOM 869 CB HIS A 81 -8.002 -2.144 3.643 1.00 0.30 C ATOM 870 CG HIS A 81 -8.116 -0.947 4.557 1.00 0.39 C ATOM 871 ND1 HIS A 81 -8.936 -0.842 5.664 1.00 0.50 N ATOM 872 CD2 HIS A 81 -7.361 0.195 4.508 1.00 0.44 C ATOM 873 CE1 HIS A 81 -8.699 0.343 6.248 1.00 0.58 C ATOM 874 NE2 HIS A 81 -7.734 1.005 5.587 1.00 0.54 N ATOM 0 H HIS A 81 -9.629 -0.913 2.247 1.00 0.21 H new ATOM 0 HA HIS A 81 -6.899 -1.133 2.086 1.00 0.24 H new ATOM 0 HB2 HIS A 81 -8.923 -2.723 3.714 1.00 0.30 H new ATOM 0 HB3 HIS A 81 -7.196 -2.781 4.006 1.00 0.30 H new ATOM 0 HD2 HIS A 81 -6.610 0.429 3.768 1.00 0.44 H new ATOM 0 HE1 HIS A 81 -9.211 0.712 7.124 1.00 0.58 H new ATOM 0 HE2 HIS A 81 -7.349 1.919 5.825 1.00 0.54 H new ATOM 882 N GLN A 82 -8.317 -4.006 1.153 1.00 0.22 N ATOM 883 CA GLN A 82 -8.125 -5.256 0.407 1.00 0.23 C ATOM 884 C GLN A 82 -7.362 -5.071 -0.916 1.00 0.21 C ATOM 885 O GLN A 82 -6.441 -5.834 -1.192 1.00 0.24 O ATOM 886 CB GLN A 82 -9.498 -5.902 0.174 1.00 0.31 C ATOM 887 CG GLN A 82 -9.529 -6.997 -0.905 1.00 0.44 C ATOM 888 CD GLN A 82 -8.653 -8.231 -0.691 1.00 0.84 C ATOM 889 OE1 GLN A 82 -7.880 -8.377 0.250 1.00 1.42 O ATOM 890 NE2 GLN A 82 -8.757 -9.177 -1.594 1.00 0.88 N ATOM 0 H GLN A 82 -9.276 -3.885 1.479 1.00 0.22 H new ATOM 0 HA GLN A 82 -7.495 -5.912 1.007 1.00 0.23 H new ATOM 0 HB2 GLN A 82 -9.845 -6.330 1.114 1.00 0.31 H new ATOM 0 HB3 GLN A 82 -10.207 -5.122 -0.102 1.00 0.31 H new ATOM 0 HG2 GLN A 82 -10.560 -7.333 -1.012 1.00 0.44 H new ATOM 0 HG3 GLN A 82 -9.241 -6.542 -1.853 1.00 0.44 H new ATOM 0 HE21 GLN A 82 -9.397 -9.064 -2.380 1.00 0.88 H new ATOM 0 HE22 GLN A 82 -8.197 -10.026 -1.510 1.00 0.88 H new ATOM 899 N MET A 83 -7.678 -4.050 -1.716 1.00 0.19 N ATOM 900 CA MET A 83 -7.035 -3.829 -3.021 1.00 0.19 C ATOM 901 C MET A 83 -5.527 -3.584 -2.870 1.00 0.19 C ATOM 902 O MET A 83 -4.708 -4.144 -3.601 1.00 0.24 O ATOM 903 CB MET A 83 -7.664 -2.603 -3.705 1.00 0.23 C ATOM 904 CG MET A 83 -9.178 -2.736 -3.859 1.00 0.25 C ATOM 905 SD MET A 83 -10.124 -1.279 -4.389 1.00 1.16 S ATOM 906 CE MET A 83 -9.433 -1.011 -6.038 1.00 0.38 C ATOM 0 H MET A 83 -8.385 -3.353 -1.482 1.00 0.19 H new ATOM 0 HA MET A 83 -7.187 -4.726 -3.622 1.00 0.19 H new ATOM 0 HB2 MET A 83 -7.438 -1.710 -3.123 1.00 0.23 H new ATOM 0 HB3 MET A 83 -7.212 -2.467 -4.687 1.00 0.23 H new ATOM 0 HG2 MET A 83 -9.370 -3.535 -4.575 1.00 0.25 H new ATOM 0 HG3 MET A 83 -9.582 -3.063 -2.901 1.00 0.25 H new ATOM 0 HE1 MET A 83 -9.913 -0.147 -6.498 1.00 0.38 H new ATOM 0 HE2 MET A 83 -8.361 -0.831 -5.958 1.00 0.38 H new ATOM 0 HE3 MET A 83 -9.608 -1.893 -6.654 1.00 0.38 H new ATOM 916 N VAL A 84 -5.183 -2.756 -1.881 1.00 0.17 N ATOM 917 CA VAL A 84 -3.812 -2.357 -1.504 1.00 0.17 C ATOM 918 C VAL A 84 -3.067 -3.510 -0.814 1.00 0.18 C ATOM 919 O VAL A 84 -1.854 -3.617 -0.934 1.00 0.22 O ATOM 920 CB VAL A 84 -3.845 -1.136 -0.553 1.00 0.16 C ATOM 921 CG1 VAL A 84 -2.500 -0.406 -0.468 1.00 0.17 C ATOM 922 CG2 VAL A 84 -4.875 -0.088 -0.960 1.00 0.19 C ATOM 0 H VAL A 84 -5.886 -2.319 -1.286 1.00 0.17 H new ATOM 0 HA VAL A 84 -3.285 -2.094 -2.421 1.00 0.17 H new ATOM 0 HB VAL A 84 -4.106 -1.573 0.411 1.00 0.16 H new ATOM 0 HG11 VAL A 84 -2.588 0.440 0.214 1.00 0.17 H new ATOM 0 HG12 VAL A 84 -1.737 -1.091 -0.100 1.00 0.17 H new ATOM 0 HG13 VAL A 84 -2.218 -0.047 -1.458 1.00 0.17 H new ATOM 0 HG21 VAL A 84 -4.848 0.742 -0.254 1.00 0.19 H new ATOM 0 HG22 VAL A 84 -4.645 0.279 -1.960 1.00 0.19 H new ATOM 0 HG23 VAL A 84 -5.869 -0.535 -0.957 1.00 0.19 H new ATOM 932 N ASN A 85 -3.796 -4.407 -0.140 1.00 0.18 N ATOM 933 CA ASN A 85 -3.282 -5.613 0.521 1.00 0.19 C ATOM 934 C ASN A 85 -2.888 -6.657 -0.539 1.00 0.19 C ATOM 935 O ASN A 85 -1.775 -7.172 -0.552 1.00 0.21 O ATOM 936 CB ASN A 85 -4.386 -6.174 1.447 1.00 0.22 C ATOM 937 CG ASN A 85 -4.412 -5.644 2.863 1.00 0.28 C ATOM 938 OD1 ASN A 85 -4.198 -6.359 3.835 1.00 0.48 O ATOM 939 ND2 ASN A 85 -4.758 -4.400 3.020 1.00 0.24 N ATOM 0 H ASN A 85 -4.806 -4.308 -0.036 1.00 0.18 H new ATOM 0 HA ASN A 85 -2.398 -5.373 1.112 1.00 0.19 H new ATOM 0 HB2 ASN A 85 -5.353 -5.969 0.988 1.00 0.22 H new ATOM 0 HB3 ASN A 85 -4.277 -7.258 1.490 1.00 0.22 H new ATOM 0 HD21 ASN A 85 -4.853 -4.012 3.958 1.00 0.24 H new ATOM 0 HD22 ASN A 85 -4.934 -3.813 2.205 1.00 0.24 H new ATOM 946 N GLN A 86 -3.787 -6.935 -1.484 1.00 0.20 N ATOM 947 CA GLN A 86 -3.575 -7.870 -2.584 1.00 0.23 C ATOM 948 C GLN A 86 -2.478 -7.424 -3.558 1.00 0.23 C ATOM 949 O GLN A 86 -1.941 -8.265 -4.282 1.00 0.34 O ATOM 950 CB GLN A 86 -4.907 -7.948 -3.355 1.00 0.33 C ATOM 951 CG GLN A 86 -5.726 -9.212 -3.091 1.00 0.88 C ATOM 952 CD GLN A 86 -4.975 -10.470 -3.505 1.00 1.03 C ATOM 953 OE1 GLN A 86 -4.684 -10.685 -4.677 1.00 2.24 O ATOM 954 NE2 GLN A 86 -4.595 -11.305 -2.568 1.00 1.98 N ATOM 0 H GLN A 86 -4.710 -6.501 -1.503 1.00 0.20 H new ATOM 0 HA GLN A 86 -3.256 -8.826 -2.170 1.00 0.23 H new ATOM 0 HB2 GLN A 86 -5.512 -7.079 -3.096 1.00 0.33 H new ATOM 0 HB3 GLN A 86 -4.697 -7.884 -4.423 1.00 0.33 H new ATOM 0 HG2 GLN A 86 -5.974 -9.269 -2.031 1.00 0.88 H new ATOM 0 HG3 GLN A 86 -6.668 -9.155 -3.636 1.00 0.88 H new ATOM 0 HE21 GLN A 86 -4.838 -11.124 -1.594 1.00 1.98 H new ATOM 0 HE22 GLN A 86 -4.056 -12.136 -2.813 1.00 1.98 H new ATOM 963 N ALA A 87 -2.128 -6.134 -3.584 1.00 0.21 N ATOM 964 CA ALA A 87 -1.082 -5.607 -4.448 1.00 0.23 C ATOM 965 C ALA A 87 0.256 -6.302 -4.192 1.00 0.24 C ATOM 966 O ALA A 87 0.923 -6.715 -5.135 1.00 0.41 O ATOM 967 CB ALA A 87 -0.977 -4.091 -4.222 1.00 0.31 C ATOM 0 H ALA A 87 -2.570 -5.425 -2.999 1.00 0.21 H new ATOM 0 HA ALA A 87 -1.339 -5.802 -5.489 1.00 0.23 H new ATOM 0 HB1 ALA A 87 -0.197 -3.681 -4.863 1.00 0.31 H new ATOM 0 HB2 ALA A 87 -1.930 -3.620 -4.464 1.00 0.31 H new ATOM 0 HB3 ALA A 87 -0.730 -3.895 -3.179 1.00 0.31 H new ATOM 973 N LEU A 88 0.605 -6.506 -2.920 1.00 0.21 N ATOM 974 CA LEU A 88 1.906 -7.047 -2.510 1.00 0.24 C ATOM 975 C LEU A 88 1.843 -8.324 -1.668 1.00 0.26 C ATOM 976 O LEU A 88 2.880 -8.829 -1.249 1.00 0.34 O ATOM 977 CB LEU A 88 2.768 -5.926 -1.919 1.00 0.28 C ATOM 978 CG LEU A 88 2.472 -5.364 -0.509 1.00 0.29 C ATOM 979 CD1 LEU A 88 1.000 -5.152 -0.171 1.00 0.31 C ATOM 980 CD2 LEU A 88 3.108 -6.212 0.577 1.00 0.31 C ATOM 0 H LEU A 88 -0.013 -6.298 -2.136 1.00 0.21 H new ATOM 0 HA LEU A 88 2.406 -7.411 -3.408 1.00 0.24 H new ATOM 0 HB2 LEU A 88 3.798 -6.283 -1.913 1.00 0.28 H new ATOM 0 HB3 LEU A 88 2.725 -5.088 -2.614 1.00 0.28 H new ATOM 0 HG LEU A 88 2.921 -4.372 -0.541 1.00 0.29 H new ATOM 0 HD11 LEU A 88 0.912 -4.756 0.841 1.00 0.31 H new ATOM 0 HD12 LEU A 88 0.563 -4.446 -0.877 1.00 0.31 H new ATOM 0 HD13 LEU A 88 0.471 -6.103 -0.235 1.00 0.31 H new ATOM 0 HD21 LEU A 88 2.878 -5.785 1.553 1.00 0.31 H new ATOM 0 HD22 LEU A 88 2.715 -7.227 0.523 1.00 0.31 H new ATOM 0 HD23 LEU A 88 4.189 -6.233 0.436 1.00 0.31 H new ATOM 992 N LYS A 89 0.648 -8.890 -1.481 1.00 0.27 N ATOM 993 CA LYS A 89 0.408 -10.112 -0.711 1.00 0.31 C ATOM 994 C LYS A 89 1.293 -11.274 -1.151 1.00 0.39 C ATOM 995 O LYS A 89 1.750 -12.047 -0.312 1.00 0.47 O ATOM 996 CB LYS A 89 -1.090 -10.453 -0.768 1.00 0.33 C ATOM 997 CG LYS A 89 -1.341 -11.840 -0.169 1.00 0.41 C ATOM 998 CD LYS A 89 -2.693 -12.042 0.503 1.00 0.68 C ATOM 999 CE LYS A 89 -2.800 -11.168 1.752 1.00 2.41 C ATOM 1000 NZ LYS A 89 -3.895 -11.594 2.650 1.00 2.98 N ATOM 0 H LYS A 89 -0.207 -8.497 -1.875 1.00 0.27 H new ATOM 0 HA LYS A 89 0.689 -9.931 0.326 1.00 0.31 H new ATOM 0 HB2 LYS A 89 -1.662 -9.704 -0.221 1.00 0.33 H new ATOM 0 HB3 LYS A 89 -1.437 -10.427 -1.801 1.00 0.33 H new ATOM 0 HG2 LYS A 89 -1.237 -12.581 -0.962 1.00 0.41 H new ATOM 0 HG3 LYS A 89 -0.560 -12.045 0.563 1.00 0.41 H new ATOM 0 HD2 LYS A 89 -3.494 -11.793 -0.193 1.00 0.68 H new ATOM 0 HD3 LYS A 89 -2.820 -13.091 0.773 1.00 0.68 H new ATOM 0 HE2 LYS A 89 -1.856 -11.200 2.296 1.00 2.41 H new ATOM 0 HE3 LYS A 89 -2.961 -10.132 1.454 1.00 2.41 H new ATOM 0 HZ1 LYS A 89 -3.925 -10.970 3.481 1.00 2.98 H new ATOM 0 HZ2 LYS A 89 -4.801 -11.539 2.143 1.00 2.98 H new ATOM 0 HZ3 LYS A 89 -3.730 -12.573 2.958 1.00 2.98 H new ATOM 1014 N GLU A 90 1.545 -11.421 -2.444 1.00 0.48 N ATOM 1015 CA GLU A 90 2.348 -12.529 -2.935 1.00 0.68 C ATOM 1016 C GLU A 90 3.855 -12.334 -2.686 1.00 0.79 C ATOM 1017 O GLU A 90 4.605 -13.302 -2.540 1.00 1.26 O ATOM 1018 CB GLU A 90 2.040 -12.732 -4.423 1.00 0.90 C ATOM 1019 CG GLU A 90 1.067 -13.891 -4.618 1.00 1.43 C ATOM 1020 CD GLU A 90 0.830 -14.202 -6.097 1.00 1.85 C ATOM 1021 OE1 GLU A 90 1.301 -15.265 -6.574 1.00 3.02 O ATOM 1022 OE2 GLU A 90 0.114 -13.425 -6.778 1.00 1.85 O ATOM 0 H GLU A 90 1.206 -10.789 -3.169 1.00 0.48 H new ATOM 0 HA GLU A 90 2.081 -13.426 -2.376 1.00 0.68 H new ATOM 0 HB2 GLU A 90 1.614 -11.819 -4.839 1.00 0.90 H new ATOM 0 HB3 GLU A 90 2.963 -12.930 -4.967 1.00 0.90 H new ATOM 0 HG2 GLU A 90 1.457 -14.779 -4.120 1.00 1.43 H new ATOM 0 HG3 GLU A 90 0.117 -13.650 -4.142 1.00 1.43 H new ATOM 1029 N GLU A 91 4.292 -11.078 -2.587 1.00 0.53 N ATOM 1030 CA GLU A 91 5.644 -10.656 -2.258 1.00 0.58 C ATOM 1031 C GLU A 91 5.890 -10.755 -0.739 1.00 0.57 C ATOM 1032 O GLU A 91 6.743 -11.532 -0.301 1.00 0.68 O ATOM 1033 CB GLU A 91 5.826 -9.222 -2.789 1.00 0.62 C ATOM 1034 CG GLU A 91 6.171 -9.107 -4.281 1.00 0.61 C ATOM 1035 CD GLU A 91 5.167 -9.762 -5.252 1.00 2.07 C ATOM 1036 OE1 GLU A 91 5.622 -10.545 -6.125 1.00 2.62 O ATOM 1037 OE2 GLU A 91 3.944 -9.484 -5.202 1.00 3.39 O ATOM 0 H GLU A 91 3.670 -10.285 -2.745 1.00 0.53 H new ATOM 0 HA GLU A 91 6.381 -11.308 -2.726 1.00 0.58 H new ATOM 0 HB2 GLU A 91 4.908 -8.665 -2.603 1.00 0.62 H new ATOM 0 HB3 GLU A 91 6.615 -8.738 -2.213 1.00 0.62 H new ATOM 0 HG2 GLU A 91 6.257 -8.050 -4.535 1.00 0.61 H new ATOM 0 HG3 GLU A 91 7.151 -9.555 -4.444 1.00 0.61 H new ATOM 1044 N ILE A 92 5.118 -10.018 0.066 1.00 0.55 N ATOM 1045 CA ILE A 92 5.191 -9.962 1.535 1.00 0.60 C ATOM 1046 C ILE A 92 3.769 -10.037 2.091 1.00 0.57 C ATOM 1047 O ILE A 92 3.022 -9.066 2.051 1.00 0.72 O ATOM 1048 CB ILE A 92 5.915 -8.682 2.011 1.00 0.63 C ATOM 1049 CG1 ILE A 92 7.341 -8.636 1.418 1.00 0.85 C ATOM 1050 CG2 ILE A 92 5.935 -8.632 3.553 1.00 0.70 C ATOM 1051 CD1 ILE A 92 8.179 -7.457 1.909 1.00 1.04 C ATOM 0 H ILE A 92 4.387 -9.412 -0.306 1.00 0.55 H new ATOM 0 HA ILE A 92 5.773 -10.805 1.906 1.00 0.60 H new ATOM 0 HB ILE A 92 5.378 -7.802 1.658 1.00 0.63 H new ATOM 0 HG12 ILE A 92 7.857 -9.564 1.666 1.00 0.85 H new ATOM 0 HG13 ILE A 92 7.270 -8.591 0.331 1.00 0.85 H new ATOM 0 HG21 ILE A 92 6.447 -7.727 3.881 1.00 0.70 H new ATOM 0 HG22 ILE A 92 4.912 -8.627 3.930 1.00 0.70 H new ATOM 0 HG23 ILE A 92 6.460 -9.506 3.939 1.00 0.70 H new ATOM 0 HD11 ILE A 92 9.166 -7.495 1.448 1.00 1.04 H new ATOM 0 HD12 ILE A 92 7.687 -6.523 1.637 1.00 1.04 H new ATOM 0 HD13 ILE A 92 8.283 -7.511 2.993 1.00 1.04 H new ATOM 1063 N LYS A 93 3.361 -11.193 2.613 1.00 0.48 N ATOM 1064 CA LYS A 93 1.961 -11.427 2.969 1.00 0.46 C ATOM 1065 C LYS A 93 1.511 -10.821 4.303 1.00 0.49 C ATOM 1066 O LYS A 93 0.310 -10.702 4.552 1.00 0.59 O ATOM 1067 CB LYS A 93 1.700 -12.932 2.892 1.00 0.57 C ATOM 1068 CG LYS A 93 2.257 -13.767 4.053 1.00 1.58 C ATOM 1069 CD LYS A 93 1.821 -15.242 3.990 1.00 1.56 C ATOM 1070 CE LYS A 93 2.633 -16.045 2.963 1.00 2.05 C ATOM 1071 NZ LYS A 93 2.580 -17.500 3.252 1.00 2.42 N ATOM 0 H LYS A 93 3.980 -11.982 2.799 1.00 0.48 H new ATOM 0 HA LYS A 93 1.345 -10.891 2.247 1.00 0.46 H new ATOM 0 HB2 LYS A 93 0.623 -13.093 2.838 1.00 0.57 H new ATOM 0 HB3 LYS A 93 2.126 -13.308 1.962 1.00 0.57 H new ATOM 0 HG2 LYS A 93 3.346 -13.714 4.043 1.00 1.58 H new ATOM 0 HG3 LYS A 93 1.925 -13.335 4.997 1.00 1.58 H new ATOM 0 HD2 LYS A 93 1.935 -15.695 4.975 1.00 1.56 H new ATOM 0 HD3 LYS A 93 0.763 -15.295 3.735 1.00 1.56 H new ATOM 0 HE2 LYS A 93 2.245 -15.857 1.962 1.00 2.05 H new ATOM 0 HE3 LYS A 93 3.670 -15.708 2.972 1.00 2.05 H new ATOM 0 HZ1 LYS A 93 3.138 -18.016 2.541 1.00 2.42 H new ATOM 0 HZ2 LYS A 93 2.973 -17.681 4.198 1.00 2.42 H new ATOM 0 HZ3 LYS A 93 1.593 -17.825 3.219 1.00 2.42 H new ATOM 1085 N GLU A 94 2.465 -10.468 5.158 1.00 0.56 N ATOM 1086 CA GLU A 94 2.371 -10.028 6.540 1.00 0.60 C ATOM 1087 C GLU A 94 1.690 -8.650 6.779 1.00 0.56 C ATOM 1088 O GLU A 94 2.165 -7.828 7.563 1.00 0.66 O ATOM 1089 CB GLU A 94 3.809 -10.098 7.073 1.00 0.80 C ATOM 1090 CG GLU A 94 4.300 -11.484 7.523 1.00 1.42 C ATOM 1091 CD GLU A 94 4.710 -12.415 6.378 1.00 2.03 C ATOM 1092 OE1 GLU A 94 4.514 -13.652 6.499 1.00 2.79 O ATOM 1093 OE2 GLU A 94 5.304 -11.929 5.388 1.00 3.32 O ATOM 0 H GLU A 94 3.440 -10.487 4.858 1.00 0.56 H new ATOM 0 HA GLU A 94 1.688 -10.679 7.085 1.00 0.60 H new ATOM 0 HB2 GLU A 94 4.480 -9.732 6.296 1.00 0.80 H new ATOM 0 HB3 GLU A 94 3.895 -9.413 7.917 1.00 0.80 H new ATOM 0 HG2 GLU A 94 5.151 -11.355 8.192 1.00 1.42 H new ATOM 0 HG3 GLU A 94 3.511 -11.965 8.101 1.00 1.42 H new ATOM 1100 N MET A 95 0.523 -8.385 6.179 1.00 0.55 N ATOM 1101 CA MET A 95 -0.225 -7.129 6.385 1.00 0.58 C ATOM 1102 C MET A 95 -0.707 -6.882 7.825 1.00 0.54 C ATOM 1103 O MET A 95 -1.207 -5.792 8.105 1.00 0.61 O ATOM 1104 CB MET A 95 -1.363 -6.947 5.364 1.00 0.65 C ATOM 1105 CG MET A 95 -0.870 -6.299 4.062 1.00 0.94 C ATOM 1106 SD MET A 95 0.255 -7.288 3.054 1.00 1.31 S ATOM 1107 CE MET A 95 -0.916 -8.534 2.479 1.00 1.04 C ATOM 0 H MET A 95 0.067 -9.032 5.536 1.00 0.55 H new ATOM 0 HA MET A 95 0.517 -6.351 6.204 1.00 0.58 H new ATOM 0 HB2 MET A 95 -1.808 -7.917 5.140 1.00 0.65 H new ATOM 0 HB3 MET A 95 -2.147 -6.330 5.802 1.00 0.65 H new ATOM 0 HG2 MET A 95 -1.739 -6.045 3.456 1.00 0.94 H new ATOM 0 HG3 MET A 95 -0.372 -5.363 4.313 1.00 0.94 H new ATOM 0 HE1 MET A 95 -0.416 -9.501 2.415 1.00 1.04 H new ATOM 0 HE2 MET A 95 -1.748 -8.602 3.179 1.00 1.04 H new ATOM 0 HE3 MET A 95 -1.292 -8.254 1.495 1.00 1.04 H new ATOM 1117 N HIS A 96 -0.469 -7.804 8.765 1.00 0.51 N ATOM 1118 CA HIS A 96 -0.545 -7.513 10.201 1.00 0.48 C ATOM 1119 C HIS A 96 0.403 -6.381 10.646 1.00 0.40 C ATOM 1120 O HIS A 96 0.086 -5.630 11.567 1.00 0.57 O ATOM 1121 CB HIS A 96 -0.300 -8.798 11.010 1.00 0.63 C ATOM 1122 CG HIS A 96 1.154 -9.080 11.321 1.00 1.30 C ATOM 1123 ND1 HIS A 96 1.782 -8.809 12.514 1.00 2.60 N ATOM 1124 CD2 HIS A 96 2.105 -9.595 10.483 1.00 2.21 C ATOM 1125 CE1 HIS A 96 3.069 -9.169 12.411 1.00 3.28 C ATOM 1126 NE2 HIS A 96 3.313 -9.679 11.190 1.00 2.95 N ATOM 0 H HIS A 96 -0.219 -8.770 8.553 1.00 0.51 H new ATOM 0 HA HIS A 96 -1.552 -7.147 10.401 1.00 0.48 H new ATOM 0 HB2 HIS A 96 -0.852 -8.732 11.948 1.00 0.63 H new ATOM 0 HB3 HIS A 96 -0.710 -9.643 10.457 1.00 0.63 H new ATOM 0 HD2 HIS A 96 1.952 -9.887 9.454 1.00 2.21 H new ATOM 0 HE1 HIS A 96 3.804 -9.065 13.195 1.00 3.28 H new ATOM 0 HE2 HIS A 96 4.199 -10.052 10.848 1.00 2.95 H new ATOM 1134 N GLY A 97 1.536 -6.222 9.958 1.00 0.32 N ATOM 1135 CA GLY A 97 2.529 -5.172 10.209 1.00 0.39 C ATOM 1136 C GLY A 97 2.216 -3.853 9.497 1.00 0.36 C ATOM 1137 O GLY A 97 2.666 -2.781 9.904 1.00 0.51 O ATOM 0 H GLY A 97 1.797 -6.838 9.188 1.00 0.32 H new ATOM 0 HA2 GLY A 97 2.591 -4.991 11.282 1.00 0.39 H new ATOM 0 HA3 GLY A 97 3.509 -5.525 9.888 1.00 0.39 H new ATOM 1141 N LEU A 98 1.440 -3.913 8.419 1.00 0.33 N ATOM 1142 CA LEU A 98 1.226 -2.790 7.514 1.00 0.38 C ATOM 1143 C LEU A 98 0.139 -1.834 8.017 1.00 0.42 C ATOM 1144 O LEU A 98 -0.874 -2.232 8.600 1.00 0.69 O ATOM 1145 CB LEU A 98 1.011 -3.283 6.082 1.00 0.46 C ATOM 1146 CG LEU A 98 2.376 -3.612 5.443 1.00 0.62 C ATOM 1147 CD1 LEU A 98 2.913 -5.008 5.714 1.00 1.55 C ATOM 1148 CD2 LEU A 98 2.293 -3.414 3.950 1.00 1.03 C ATOM 0 H LEU A 98 0.935 -4.756 8.146 1.00 0.33 H new ATOM 0 HA LEU A 98 2.133 -2.185 7.498 1.00 0.38 H new ATOM 0 HB2 LEU A 98 0.374 -4.168 6.082 1.00 0.46 H new ATOM 0 HB3 LEU A 98 0.497 -2.521 5.496 1.00 0.46 H new ATOM 0 HG LEU A 98 3.077 -2.926 5.918 1.00 0.62 H new ATOM 0 HD11 LEU A 98 3.876 -5.130 5.218 1.00 1.55 H new ATOM 0 HD12 LEU A 98 3.038 -5.148 6.788 1.00 1.55 H new ATOM 0 HD13 LEU A 98 2.211 -5.749 5.331 1.00 1.55 H new ATOM 0 HD21 LEU A 98 3.257 -3.646 3.498 1.00 1.03 H new ATOM 0 HD22 LEU A 98 1.530 -4.074 3.537 1.00 1.03 H new ATOM 0 HD23 LEU A 98 2.031 -2.378 3.734 1.00 1.03 H new ATOM 1160 N ARG A 99 0.384 -0.551 7.768 1.00 0.29 N ATOM 1161 CA ARG A 99 -0.416 0.605 8.191 1.00 0.31 C ATOM 1162 C ARG A 99 -0.907 1.339 6.942 1.00 0.27 C ATOM 1163 O ARG A 99 -0.141 2.084 6.331 1.00 0.30 O ATOM 1164 CB ARG A 99 0.435 1.471 9.139 1.00 0.39 C ATOM 1165 CG ARG A 99 -0.441 2.154 10.194 1.00 0.57 C ATOM 1166 CD ARG A 99 0.390 3.146 11.007 1.00 0.69 C ATOM 1167 NE ARG A 99 -0.327 3.630 12.202 1.00 1.46 N ATOM 1168 CZ ARG A 99 0.177 4.418 13.139 1.00 1.98 C ATOM 1169 NH1 ARG A 99 1.345 4.981 13.017 1.00 1.96 N ATOM 1170 NH2 ARG A 99 -0.485 4.669 14.228 1.00 2.95 N ATOM 0 H ARG A 99 1.202 -0.267 7.229 1.00 0.29 H new ATOM 0 HA ARG A 99 -1.305 0.314 8.751 1.00 0.31 H new ATOM 0 HB2 ARG A 99 1.184 0.850 9.630 1.00 0.39 H new ATOM 0 HB3 ARG A 99 0.973 2.225 8.564 1.00 0.39 H new ATOM 0 HG2 ARG A 99 -1.269 2.672 9.710 1.00 0.57 H new ATOM 0 HG3 ARG A 99 -0.877 1.405 10.856 1.00 0.57 H new ATOM 0 HD2 ARG A 99 1.322 2.671 11.313 1.00 0.69 H new ATOM 0 HD3 ARG A 99 0.657 3.995 10.377 1.00 0.69 H new ATOM 0 HE ARG A 99 -1.296 3.331 12.316 1.00 1.46 H new ATOM 0 HH11 ARG A 99 1.903 4.821 12.179 1.00 1.96 H new ATOM 0 HH12 ARG A 99 1.701 5.582 13.760 1.00 1.96 H new ATOM 0 HH21 ARG A 99 -1.407 4.257 14.371 1.00 2.95 H new ATOM 0 HH22 ARG A 99 -0.083 5.278 14.940 1.00 2.95 H new ATOM 1184 N ILE A 100 -2.134 1.043 6.505 1.00 0.26 N ATOM 1185 CA ILE A 100 -2.667 1.468 5.196 1.00 0.23 C ATOM 1186 C ILE A 100 -3.757 2.518 5.298 1.00 0.24 C ATOM 1187 O ILE A 100 -4.677 2.470 6.116 1.00 0.31 O ATOM 1188 CB ILE A 100 -3.118 0.289 4.287 1.00 0.25 C ATOM 1189 CG1 ILE A 100 -2.205 -0.946 4.420 1.00 0.30 C ATOM 1190 CG2 ILE A 100 -3.249 0.756 2.821 1.00 0.34 C ATOM 1191 CD1 ILE A 100 -2.493 -2.051 3.402 1.00 0.35 C ATOM 0 H ILE A 100 -2.798 0.495 7.053 1.00 0.26 H new ATOM 0 HA ILE A 100 -1.812 1.935 4.708 1.00 0.23 H new ATOM 0 HB ILE A 100 -4.102 -0.031 4.631 1.00 0.25 H new ATOM 0 HG12 ILE A 100 -1.167 -0.630 4.313 1.00 0.30 H new ATOM 0 HG13 ILE A 100 -2.311 -1.356 5.424 1.00 0.30 H new ATOM 0 HG21 ILE A 100 -3.565 -0.082 2.199 1.00 0.34 H new ATOM 0 HG22 ILE A 100 -3.989 1.554 2.758 1.00 0.34 H new ATOM 0 HG23 ILE A 100 -2.286 1.125 2.469 1.00 0.34 H new ATOM 0 HD11 ILE A 100 -1.807 -2.883 3.564 1.00 0.35 H new ATOM 0 HD12 ILE A 100 -3.519 -2.398 3.522 1.00 0.35 H new ATOM 0 HD13 ILE A 100 -2.358 -1.661 2.393 1.00 0.35 H new ATOM 1203 N PHE A 101 -3.607 3.453 4.372 1.00 0.23 N ATOM 1204 CA PHE A 101 -4.296 4.708 4.270 1.00 0.22 C ATOM 1205 C PHE A 101 -4.670 4.941 2.796 1.00 0.20 C ATOM 1206 O PHE A 101 -3.833 4.840 1.897 1.00 0.35 O ATOM 1207 CB PHE A 101 -3.288 5.731 4.776 1.00 0.30 C ATOM 1208 CG PHE A 101 -2.847 5.585 6.221 1.00 0.41 C ATOM 1209 CD1 PHE A 101 -3.667 6.049 7.263 1.00 1.82 C ATOM 1210 CD2 PHE A 101 -1.612 4.983 6.522 1.00 1.88 C ATOM 1211 CE1 PHE A 101 -3.247 5.929 8.599 1.00 1.84 C ATOM 1212 CE2 PHE A 101 -1.197 4.849 7.857 1.00 1.97 C ATOM 1213 CZ PHE A 101 -2.011 5.332 8.898 1.00 0.75 C ATOM 0 H PHE A 101 -2.939 3.331 3.611 1.00 0.23 H new ATOM 0 HA PHE A 101 -5.223 4.761 4.842 1.00 0.22 H new ATOM 0 HB2 PHE A 101 -2.403 5.681 4.142 1.00 0.30 H new ATOM 0 HB3 PHE A 101 -3.716 6.725 4.648 1.00 0.30 H new ATOM 0 HD1 PHE A 101 -4.622 6.499 7.037 1.00 1.82 H new ATOM 0 HD2 PHE A 101 -0.980 4.622 5.724 1.00 1.88 H new ATOM 0 HE1 PHE A 101 -3.875 6.296 9.397 1.00 1.84 H new ATOM 0 HE2 PHE A 101 -0.253 4.375 8.084 1.00 1.97 H new ATOM 0 HZ PHE A 101 -1.686 5.244 9.924 1.00 0.75 H new ATOM 1223 N THR A 102 -5.942 5.213 2.537 1.00 0.17 N ATOM 1224 CA THR A 102 -6.551 5.328 1.200 1.00 0.18 C ATOM 1225 C THR A 102 -7.627 6.390 1.240 1.00 0.18 C ATOM 1226 O THR A 102 -8.223 6.674 2.281 1.00 0.23 O ATOM 1227 CB THR A 102 -7.237 4.015 0.777 1.00 0.23 C ATOM 1228 OG1 THR A 102 -8.017 3.476 1.825 1.00 0.27 O ATOM 1229 CG2 THR A 102 -6.250 2.929 0.375 1.00 0.29 C ATOM 0 H THR A 102 -6.618 5.369 3.284 1.00 0.17 H new ATOM 0 HA THR A 102 -5.756 5.572 0.495 1.00 0.18 H new ATOM 0 HB THR A 102 -7.854 4.291 -0.078 1.00 0.23 H new ATOM 0 HG1 THR A 102 -8.957 3.718 1.691 1.00 0.27 H new ATOM 0 HG21 THR A 102 -6.795 2.030 0.088 1.00 0.29 H new ATOM 0 HG22 THR A 102 -5.652 3.275 -0.468 1.00 0.29 H new ATOM 0 HG23 THR A 102 -5.595 2.703 1.216 1.00 0.29 H new ATOM 1237 N SER A 103 -7.875 6.963 0.074 1.00 0.21 N ATOM 1238 CA SER A 103 -8.912 7.955 -0.145 1.00 0.23 C ATOM 1239 C SER A 103 -9.242 8.056 -1.628 1.00 0.21 C ATOM 1240 O SER A 103 -8.581 7.444 -2.475 1.00 0.24 O ATOM 1241 CB SER A 103 -8.474 9.313 0.416 1.00 0.28 C ATOM 1242 OG SER A 103 -7.110 9.601 0.179 1.00 0.57 O ATOM 0 H SER A 103 -7.345 6.744 -0.769 1.00 0.21 H new ATOM 0 HA SER A 103 -9.815 7.645 0.382 1.00 0.23 H new ATOM 0 HB2 SER A 103 -9.087 10.097 -0.029 1.00 0.28 H new ATOM 0 HB3 SER A 103 -8.661 9.333 1.490 1.00 0.28 H new ATOM 0 HG SER A 103 -7.023 10.518 -0.155 1.00 0.57 H new ATOM 1248 N VAL A 104 -10.274 8.829 -1.951 1.00 0.28 N ATOM 1249 CA VAL A 104 -10.751 8.987 -3.327 1.00 0.29 C ATOM 1250 C VAL A 104 -11.128 10.434 -3.658 1.00 0.38 C ATOM 1251 O VAL A 104 -11.985 11.017 -2.982 1.00 0.57 O ATOM 1252 CB VAL A 104 -11.889 7.991 -3.611 1.00 0.32 C ATOM 1253 CG1 VAL A 104 -13.112 8.099 -2.713 1.00 0.40 C ATOM 1254 CG2 VAL A 104 -12.338 8.083 -5.063 1.00 0.34 C ATOM 0 H VAL A 104 -10.807 9.366 -1.267 1.00 0.28 H new ATOM 0 HA VAL A 104 -9.927 8.750 -4.000 1.00 0.29 H new ATOM 0 HB VAL A 104 -11.442 7.022 -3.389 1.00 0.32 H new ATOM 0 HG11 VAL A 104 -13.846 7.349 -3.006 1.00 0.40 H new ATOM 0 HG12 VAL A 104 -12.818 7.933 -1.677 1.00 0.40 H new ATOM 0 HG13 VAL A 104 -13.549 9.093 -2.812 1.00 0.40 H new ATOM 0 HG21 VAL A 104 -13.143 7.370 -5.241 1.00 0.34 H new ATOM 0 HG22 VAL A 104 -12.694 9.092 -5.270 1.00 0.34 H new ATOM 0 HG23 VAL A 104 -11.498 7.853 -5.719 1.00 0.34 H new ATOM 1264 N PRO A 105 -10.525 11.024 -4.708 1.00 0.39 N ATOM 1265 CA PRO A 105 -10.953 12.297 -5.248 1.00 0.54 C ATOM 1266 C PRO A 105 -12.253 12.076 -6.044 1.00 0.72 C ATOM 1267 O PRO A 105 -12.318 11.204 -6.923 1.00 0.88 O ATOM 1268 CB PRO A 105 -9.789 12.781 -6.117 1.00 0.60 C ATOM 1269 CG PRO A 105 -9.182 11.480 -6.645 1.00 0.50 C ATOM 1270 CD PRO A 105 -9.475 10.472 -5.546 1.00 0.43 C ATOM 0 HA PRO A 105 -11.178 13.049 -4.492 1.00 0.54 H new ATOM 0 HB2 PRO A 105 -10.132 13.423 -6.928 1.00 0.60 H new ATOM 0 HB3 PRO A 105 -9.067 13.357 -5.538 1.00 0.60 H new ATOM 0 HG2 PRO A 105 -9.634 11.183 -7.591 1.00 0.50 H new ATOM 0 HG3 PRO A 105 -8.111 11.580 -6.821 1.00 0.50 H new ATOM 0 HD2 PRO A 105 -9.788 9.520 -5.974 1.00 0.43 H new ATOM 0 HD3 PRO A 105 -8.579 10.277 -4.957 1.00 0.43 H new