USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 414 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 32 GLN : amide:sc= -3.05! K(o=-3.1!,f=-1) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 0.0274 X(o=0.027,f=-0.12) USER MOD Single : A 78 LYS NZ :NH3+ 166:sc= -0.0368 (180deg=-0.248) USER MOD Single : A 80 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 87 ASN : amide:sc= -0.994 K(o=-0.99,f=-0.04) USER MOD Single : A 89 ASN : amide:sc= -0.411 X(o=-0.41,f=-0.78) USER MOD Single : A 90 THR OG1 : rot 180:sc= -0.21 USER MOD Single : A 91 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 104 LYS NZ :NH3+ 180:sc= 1.19 (180deg=1.19) USER MOD Single : A 106 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 HIS : no HD1:sc= -0.0145 X(o=-0.014,f=-0.0089) USER MOD Single : A 109 MET CE :methyl -122:sc= -0.065 (180deg=-1.42!) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 111 LYS NZ :NH3+ -162:sc= 1.27 (180deg=1.19) USER MOD Single : A 114 SER OG : rot 180:sc= 0.0475 USER MOD Single : A 117 SER OG : rot -68:sc= -0.315 USER MOD Single : A 118 TYR OH : rot 2:sc= -0.481 USER MOD Single : A 123 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N GLY A 29 6.486 -2.161 -7.893 1.00 1.43 N ATOM 51 CA GLY A 29 5.812 -2.155 -6.605 1.00 0.99 C ATOM 52 C GLY A 29 4.372 -1.700 -6.695 1.00 0.78 C ATOM 53 O GLY A 29 3.918 -0.913 -5.872 1.00 1.00 O ATOM 0 HA2 GLY A 29 5.845 -3.158 -6.179 1.00 0.99 H new ATOM 0 HA3 GLY A 29 6.352 -1.500 -5.921 1.00 0.99 H new ATOM 57 N ALA A 30 3.652 -2.204 -7.684 1.00 0.70 N ATOM 58 CA ALA A 30 2.294 -1.753 -7.933 1.00 0.54 C ATOM 59 C ALA A 30 1.267 -2.643 -7.241 1.00 0.49 C ATOM 60 O ALA A 30 0.967 -3.747 -7.705 1.00 0.60 O ATOM 61 CB ALA A 30 2.024 -1.716 -9.428 1.00 0.68 C ATOM 0 H ALA A 30 3.985 -2.924 -8.326 1.00 0.70 H new ATOM 0 HA ALA A 30 2.197 -0.749 -7.519 1.00 0.54 H new ATOM 0 HB1 ALA A 30 1.003 -1.377 -9.605 1.00 0.68 H new ATOM 0 HB2 ALA A 30 2.723 -1.030 -9.907 1.00 0.68 H new ATOM 0 HB3 ALA A 30 2.152 -2.715 -9.846 1.00 0.68 H new ATOM 67 N ILE A 31 0.728 -2.166 -6.135 1.00 0.40 N ATOM 68 CA ILE A 31 -0.325 -2.878 -5.429 1.00 0.39 C ATOM 69 C ILE A 31 -1.501 -1.949 -5.174 1.00 0.35 C ATOM 70 O ILE A 31 -1.325 -0.755 -4.946 1.00 0.36 O ATOM 71 CB ILE A 31 0.139 -3.452 -4.311 1.00 0.46 C ATOM 72 CG1 ILE A 31 -0.930 -4.178 -3.489 1.00 0.48 C ATOM 73 CG2 ILE A 31 0.916 -2.461 -3.446 1.00 0.52 C ATOM 74 CD1 ILE A 31 -1.622 -3.337 -2.428 1.00 0.90 C ATOM 0 H ILE A 31 1.003 -1.284 -5.703 1.00 0.40 H new ATOM 0 HA ILE A 31 -0.685 -3.694 -6.056 1.00 0.39 H new ATOM 0 HB ILE A 31 0.826 -4.225 -4.655 1.00 0.46 H new ATOM 0 HG12 ILE A 31 -1.687 -4.566 -4.171 1.00 0.48 H new ATOM 0 HG13 ILE A 31 -0.468 -5.037 -3.003 1.00 0.48 H new ATOM 0 HG21 ILE A 31 1.276 -2.965 -2.549 1.00 0.52 H new ATOM 0 HG22 ILE A 31 1.765 -2.074 -4.010 1.00 0.52 H new ATOM 0 HG23 ILE A 31 0.263 -1.636 -3.161 1.00 0.52 H new ATOM 0 HD11 ILE A 31 -2.359 -3.946 -1.905 1.00 0.90 H new ATOM 0 HD12 ILE A 31 -0.883 -2.970 -1.716 1.00 0.90 H new ATOM 0 HD13 ILE A 31 -2.120 -2.491 -2.902 1.00 0.90 H new ATOM 86 N GLN A 32 -2.700 -2.477 -5.335 1.00 0.38 N ATOM 87 CA GLN A 32 -3.899 -1.697 -5.103 1.00 0.40 C ATOM 88 C GLN A 32 -4.667 -2.207 -3.899 1.00 0.37 C ATOM 89 O GLN A 32 -4.869 -3.416 -3.726 1.00 0.44 O ATOM 90 CB GLN A 32 -4.809 -1.680 -6.331 1.00 0.50 C ATOM 91 CG GLN A 32 -5.248 -3.052 -6.826 1.00 0.55 C ATOM 92 CD GLN A 32 -6.507 -3.030 -7.682 1.00 1.11 C ATOM 93 OE1 GLN A 32 -6.656 -3.847 -8.585 1.00 2.22 O ATOM 94 NE2 GLN A 32 -7.435 -2.124 -7.398 1.00 0.93 N ATOM 0 H GLN A 32 -2.868 -3.440 -5.625 1.00 0.38 H new ATOM 0 HA GLN A 32 -3.575 -0.676 -4.903 1.00 0.40 H new ATOM 0 HB2 GLN A 32 -5.697 -1.093 -6.098 1.00 0.50 H new ATOM 0 HB3 GLN A 32 -4.291 -1.167 -7.141 1.00 0.50 H new ATOM 0 HG2 GLN A 32 -4.437 -3.495 -7.403 1.00 0.55 H new ATOM 0 HG3 GLN A 32 -5.418 -3.700 -5.966 1.00 0.55 H new ATOM 0 HE21 GLN A 32 -7.282 -1.458 -6.641 1.00 0.93 H new ATOM 0 HE22 GLN A 32 -8.301 -2.094 -7.937 1.00 0.93 H new ATOM 103 N LEU A 33 -5.090 -1.277 -3.071 1.00 0.34 N ATOM 104 CA LEU A 33 -5.913 -1.603 -1.923 1.00 0.36 C ATOM 105 C LEU A 33 -7.217 -0.833 -1.984 1.00 0.35 C ATOM 106 O LEU A 33 -7.344 0.141 -2.726 1.00 0.43 O ATOM 107 CB LEU A 33 -5.155 -1.340 -0.612 1.00 0.45 C ATOM 108 CG LEU A 33 -4.581 0.073 -0.418 1.00 0.46 C ATOM 109 CD1 LEU A 33 -5.649 1.045 0.066 1.00 0.72 C ATOM 110 CD2 LEU A 33 -3.413 0.036 0.556 1.00 0.71 C ATOM 0 H LEU A 33 -4.877 -0.284 -3.171 1.00 0.34 H new ATOM 0 HA LEU A 33 -6.149 -2.667 -1.947 1.00 0.36 H new ATOM 0 HB2 LEU A 33 -5.829 -1.551 0.219 1.00 0.45 H new ATOM 0 HB3 LEU A 33 -4.333 -2.053 -0.545 1.00 0.45 H new ATOM 0 HG LEU A 33 -4.224 0.428 -1.385 1.00 0.46 H new ATOM 0 HD11 LEU A 33 -5.210 2.034 0.193 1.00 0.72 H new ATOM 0 HD12 LEU A 33 -6.453 1.096 -0.668 1.00 0.72 H new ATOM 0 HD13 LEU A 33 -6.049 0.701 1.020 1.00 0.72 H new ATOM 0 HD21 LEU A 33 -3.015 1.042 0.685 1.00 0.71 H new ATOM 0 HD22 LEU A 33 -3.754 -0.346 1.518 1.00 0.71 H new ATOM 0 HD23 LEU A 33 -2.632 -0.615 0.163 1.00 0.71 H new ATOM 122 N ASP A 34 -8.194 -1.289 -1.236 1.00 0.35 N ATOM 123 CA ASP A 34 -9.490 -0.626 -1.215 1.00 0.45 C ATOM 124 C ASP A 34 -9.539 0.425 -0.122 1.00 0.53 C ATOM 125 O ASP A 34 -8.830 0.337 0.882 1.00 0.58 O ATOM 126 CB ASP A 34 -10.639 -1.632 -1.045 1.00 0.55 C ATOM 127 CG ASP A 34 -10.502 -2.518 0.182 1.00 0.65 C ATOM 128 OD1 ASP A 34 -10.324 -1.987 1.296 1.00 0.88 O ATOM 129 OD2 ASP A 34 -10.602 -3.756 0.034 1.00 1.15 O ATOM 0 H ASP A 34 -8.124 -2.110 -0.635 1.00 0.35 H new ATOM 0 HA ASP A 34 -9.620 -0.134 -2.179 1.00 0.45 H new ATOM 0 HB2 ASP A 34 -11.581 -1.087 -0.985 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -10.692 -2.262 -1.933 1.00 0.55 H new ATOM 134 N GLY A 35 -10.389 1.422 -0.324 1.00 0.67 N ATOM 135 CA GLY A 35 -10.565 2.471 0.662 1.00 0.84 C ATOM 136 C GLY A 35 -11.455 2.018 1.795 1.00 0.85 C ATOM 137 O GLY A 35 -12.147 2.819 2.424 1.00 1.20 O ATOM 0 H GLY A 35 -10.964 1.524 -1.160 1.00 0.67 H new ATOM 0 HA2 GLY A 35 -9.593 2.768 1.057 1.00 0.84 H new ATOM 0 HA3 GLY A 35 -10.998 3.351 0.186 1.00 0.84 H new ATOM 141 N ASP A 36 -11.433 0.721 2.031 1.00 0.69 N ATOM 142 CA ASP A 36 -12.242 0.090 3.049 1.00 0.83 C ATOM 143 C ASP A 36 -11.343 -0.418 4.166 1.00 0.83 C ATOM 144 O ASP A 36 -11.707 -0.372 5.342 1.00 1.10 O ATOM 145 CB ASP A 36 -13.032 -1.053 2.414 1.00 0.89 C ATOM 146 CG ASP A 36 -13.868 -1.829 3.412 1.00 1.24 C ATOM 147 OD1 ASP A 36 -14.836 -1.251 3.948 1.00 1.81 O ATOM 148 OD2 ASP A 36 -13.560 -3.013 3.671 1.00 1.77 O ATOM 0 H ASP A 36 -10.844 0.069 1.513 1.00 0.69 H new ATOM 0 HA ASP A 36 -12.944 0.806 3.477 1.00 0.83 H new ATOM 0 HB2 ASP A 36 -13.684 -0.649 1.640 1.00 0.89 H new ATOM 0 HB3 ASP A 36 -12.339 -1.736 1.922 1.00 0.89 H new ATOM 153 N GLY A 37 -10.155 -0.882 3.790 1.00 0.67 N ATOM 154 CA GLY A 37 -9.177 -1.306 4.775 1.00 0.81 C ATOM 155 C GLY A 37 -8.613 -2.685 4.494 1.00 0.78 C ATOM 156 O GLY A 37 -8.119 -3.355 5.404 1.00 1.05 O ATOM 0 H GLY A 37 -9.852 -0.972 2.820 1.00 0.67 H new ATOM 0 HA2 GLY A 37 -8.361 -0.584 4.802 1.00 0.81 H new ATOM 0 HA3 GLY A 37 -9.639 -1.303 5.762 1.00 0.81 H new ATOM 160 N ASN A 38 -8.690 -3.116 3.244 1.00 0.61 N ATOM 161 CA ASN A 38 -8.175 -4.422 2.851 1.00 0.73 C ATOM 162 C ASN A 38 -7.384 -4.316 1.555 1.00 0.57 C ATOM 163 O ASN A 38 -7.606 -3.413 0.746 1.00 0.49 O ATOM 164 CB ASN A 38 -9.321 -5.429 2.675 1.00 0.95 C ATOM 165 CG ASN A 38 -10.073 -5.714 3.964 1.00 1.13 C ATOM 166 OD1 ASN A 38 -9.697 -6.599 4.729 1.00 1.57 O ATOM 167 ND2 ASN A 38 -11.152 -4.983 4.204 1.00 1.38 N ATOM 0 H ASN A 38 -9.105 -2.580 2.482 1.00 0.61 H new ATOM 0 HA ASN A 38 -7.515 -4.775 3.644 1.00 0.73 H new ATOM 0 HB2 ASN A 38 -10.020 -5.047 1.931 1.00 0.95 H new ATOM 0 HB3 ASN A 38 -8.918 -6.363 2.283 1.00 0.95 H new ATOM 0 HD21 ASN A 38 -11.701 -5.146 5.048 1.00 1.38 H new ATOM 0 HD22 ASN A 38 -11.433 -4.257 3.545 1.00 1.38 H new ATOM 174 N ILE A 39 -6.442 -5.231 1.369 1.00 0.65 N ATOM 175 CA ILE A 39 -5.697 -5.305 0.125 1.00 0.57 C ATOM 176 C ILE A 39 -6.574 -5.941 -0.947 1.00 0.59 C ATOM 177 O ILE A 39 -7.378 -6.825 -0.648 1.00 0.77 O ATOM 178 CB ILE A 39 -4.567 -5.996 0.281 1.00 0.62 C ATOM 179 CG1 ILE A 39 -3.660 -5.339 1.326 1.00 0.72 C ATOM 180 CG2 ILE A 39 -3.817 -6.151 -1.040 1.00 0.61 C ATOM 181 CD1 ILE A 39 -3.253 -3.918 0.995 1.00 1.18 C ATOM 0 H ILE A 39 -6.178 -5.930 2.064 1.00 0.65 H new ATOM 0 HA ILE A 39 -5.422 -4.296 -0.183 1.00 0.57 H new ATOM 0 HB ILE A 39 -4.844 -6.989 0.633 1.00 0.62 H new ATOM 0 HG12 ILE A 39 -4.172 -5.343 2.288 1.00 0.72 H new ATOM 0 HG13 ILE A 39 -2.761 -5.944 1.441 1.00 0.72 H new ATOM 0 HG21 ILE A 39 -2.902 -6.719 -0.874 1.00 0.61 H new ATOM 0 HG22 ILE A 39 -4.447 -6.679 -1.756 1.00 0.61 H new ATOM 0 HG23 ILE A 39 -3.566 -5.166 -1.434 1.00 0.61 H new ATOM 0 HD11 ILE A 39 -2.612 -3.529 1.787 1.00 1.18 H new ATOM 0 HD12 ILE A 39 -2.710 -3.906 0.050 1.00 1.18 H new ATOM 0 HD13 ILE A 39 -4.143 -3.295 0.910 1.00 1.18 H new ATOM 193 N LEU A 40 -6.482 -5.444 -2.175 1.00 0.51 N ATOM 194 CA LEU A 40 -7.340 -5.928 -3.242 1.00 0.61 C ATOM 195 C LEU A 40 -6.555 -6.785 -4.226 1.00 0.60 C ATOM 196 O LEU A 40 -6.947 -7.916 -4.519 1.00 0.72 O ATOM 197 CB LEU A 40 -8.010 -4.757 -3.967 1.00 0.66 C ATOM 198 CG LEU A 40 -9.077 -5.155 -4.990 1.00 1.07 C ATOM 199 CD1 LEU A 40 -10.179 -5.969 -4.328 1.00 1.56 C ATOM 200 CD2 LEU A 40 -9.658 -3.920 -5.657 1.00 1.54 C ATOM 0 H LEU A 40 -5.827 -4.713 -2.452 1.00 0.51 H new ATOM 0 HA LEU A 40 -8.116 -6.549 -2.795 1.00 0.61 H new ATOM 0 HB2 LEU A 40 -8.466 -4.103 -3.224 1.00 0.66 H new ATOM 0 HB3 LEU A 40 -7.241 -4.175 -4.475 1.00 0.66 H new ATOM 0 HG LEU A 40 -8.606 -5.774 -5.754 1.00 1.07 H new ATOM 0 HD11 LEU A 40 -10.927 -6.242 -5.072 1.00 1.56 H new ATOM 0 HD12 LEU A 40 -9.753 -6.873 -3.894 1.00 1.56 H new ATOM 0 HD13 LEU A 40 -10.648 -5.376 -3.543 1.00 1.56 H new ATOM 0 HD21 LEU A 40 -10.415 -4.220 -6.382 1.00 1.54 H new ATOM 0 HD22 LEU A 40 -10.112 -3.278 -4.902 1.00 1.54 H new ATOM 0 HD23 LEU A 40 -8.864 -3.374 -6.167 1.00 1.54 H new ATOM 212 N GLN A 41 -5.444 -6.259 -4.731 1.00 0.50 N ATOM 213 CA GLN A 41 -4.633 -7.007 -5.690 1.00 0.55 C ATOM 214 C GLN A 41 -3.214 -6.454 -5.782 1.00 0.46 C ATOM 215 O GLN A 41 -3.004 -5.241 -5.744 1.00 0.46 O ATOM 216 CB GLN A 41 -5.276 -6.975 -7.083 1.00 0.67 C ATOM 217 CG GLN A 41 -4.542 -7.830 -8.108 1.00 1.08 C ATOM 218 CD GLN A 41 -5.080 -7.661 -9.517 1.00 1.73 C ATOM 219 OE1 GLN A 41 -6.003 -8.364 -9.932 1.00 2.41 O ATOM 220 NE2 GLN A 41 -4.497 -6.741 -10.270 1.00 2.37 N ATOM 0 H GLN A 41 -5.087 -5.332 -4.498 1.00 0.50 H new ATOM 0 HA GLN A 41 -4.583 -8.035 -5.332 1.00 0.55 H new ATOM 0 HB2 GLN A 41 -6.308 -7.318 -7.007 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.308 -5.944 -7.437 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -3.483 -7.572 -8.096 1.00 1.08 H new ATOM 0 HG3 GLN A 41 -4.618 -8.878 -7.819 1.00 1.08 H new ATOM 0 HE21 GLN A 41 -3.736 -6.179 -9.890 1.00 2.37 H new ATOM 0 HE22 GLN A 41 -4.809 -6.595 -11.230 1.00 2.37 H new ATOM 229 N TYR A 42 -2.249 -7.357 -5.899 1.00 0.57 N ATOM 230 CA TYR A 42 -0.874 -6.982 -6.186 1.00 0.58 C ATOM 231 C TYR A 42 -0.574 -7.300 -7.642 1.00 0.65 C ATOM 232 O TYR A 42 -1.000 -8.337 -8.154 1.00 0.79 O ATOM 233 CB TYR A 42 0.105 -7.730 -5.274 1.00 0.71 C ATOM 234 CG TYR A 42 1.547 -7.299 -5.438 1.00 0.82 C ATOM 235 CD1 TYR A 42 2.445 -8.057 -6.180 1.00 1.09 C ATOM 236 CD2 TYR A 42 2.007 -6.128 -4.855 1.00 0.82 C ATOM 237 CE1 TYR A 42 3.760 -7.658 -6.332 1.00 1.26 C ATOM 238 CE2 TYR A 42 3.318 -5.722 -5.001 1.00 1.02 C ATOM 239 CZ TYR A 42 4.191 -6.489 -5.741 1.00 1.21 C ATOM 240 OH TYR A 42 5.498 -6.086 -5.891 1.00 1.42 O ATOM 0 H TYR A 42 -2.397 -8.361 -5.798 1.00 0.57 H new ATOM 0 HA TYR A 42 -0.751 -5.915 -6.001 1.00 0.58 H new ATOM 0 HB2 TYR A 42 -0.193 -7.580 -4.236 1.00 0.71 H new ATOM 0 HB3 TYR A 42 0.030 -8.799 -5.476 1.00 0.71 H new ATOM 0 HD1 TYR A 42 2.110 -8.972 -6.645 1.00 1.09 H new ATOM 0 HD2 TYR A 42 1.326 -5.522 -4.276 1.00 0.82 H new ATOM 0 HE1 TYR A 42 4.446 -8.259 -6.911 1.00 1.26 H new ATOM 0 HE2 TYR A 42 3.658 -4.808 -4.537 1.00 1.02 H new ATOM 0 HH TYR A 42 5.637 -5.242 -5.413 1.00 1.42 H new ATOM 250 N ASN A 43 0.137 -6.409 -8.306 1.00 0.63 N ATOM 251 CA ASN A 43 0.481 -6.604 -9.705 1.00 0.75 C ATOM 252 C ASN A 43 1.921 -7.059 -9.826 1.00 0.92 C ATOM 253 O ASN A 43 2.836 -6.371 -9.369 1.00 1.02 O ATOM 254 CB ASN A 43 0.277 -5.309 -10.498 1.00 0.78 C ATOM 255 CG ASN A 43 -1.156 -4.809 -10.450 1.00 0.73 C ATOM 256 OD1 ASN A 43 -1.974 -5.142 -11.307 1.00 1.21 O ATOM 257 ND2 ASN A 43 -1.472 -4.006 -9.446 1.00 0.88 N ATOM 0 H ASN A 43 0.489 -5.542 -7.901 1.00 0.63 H new ATOM 0 HA ASN A 43 -0.175 -7.371 -10.117 1.00 0.75 H new ATOM 0 HB2 ASN A 43 0.939 -4.538 -10.103 1.00 0.78 H new ATOM 0 HB3 ASN A 43 0.564 -5.475 -11.536 1.00 0.78 H new ATOM 0 HD21 ASN A 43 -2.421 -3.641 -9.364 1.00 0.88 H new ATOM 0 HD22 ASN A 43 -0.766 -3.752 -8.755 1.00 0.88 H new ATOM 756 N GLY A 77 1.289 6.851 3.918 1.00 3.20 N ATOM 757 CA GLY A 77 1.584 8.221 3.558 1.00 2.71 C ATOM 758 C GLY A 77 0.438 9.129 3.921 1.00 1.94 C ATOM 759 O GLY A 77 -0.263 9.623 3.044 1.00 2.44 O ATOM 0 HA2 GLY A 77 2.489 8.549 4.069 1.00 2.71 H new ATOM 0 HA3 GLY A 77 1.780 8.286 2.488 1.00 2.71 H new ATOM 763 N LYS A 78 0.244 9.335 5.228 1.00 1.39 N ATOM 764 CA LYS A 78 -0.930 10.045 5.739 1.00 1.29 C ATOM 765 C LYS A 78 -2.194 9.314 5.300 1.00 1.03 C ATOM 766 O LYS A 78 -3.200 9.924 4.944 1.00 1.02 O ATOM 767 CB LYS A 78 -0.954 11.508 5.265 1.00 2.10 C ATOM 768 CG LYS A 78 -0.063 12.442 6.081 1.00 2.61 C ATOM 769 CD LYS A 78 1.412 12.080 5.967 1.00 3.18 C ATOM 770 CE LYS A 78 2.279 12.964 6.852 1.00 3.78 C ATOM 771 NZ LYS A 78 1.980 12.770 8.296 1.00 4.14 N ATOM 0 H LYS A 78 0.888 9.018 5.952 1.00 1.39 H new ATOM 0 HA LYS A 78 -0.881 10.060 6.828 1.00 1.29 H new ATOM 0 HB2 LYS A 78 -0.642 11.546 4.221 1.00 2.10 H new ATOM 0 HB3 LYS A 78 -1.980 11.875 5.305 1.00 2.10 H new ATOM 0 HG2 LYS A 78 -0.210 13.468 5.743 1.00 2.61 H new ATOM 0 HG3 LYS A 78 -0.364 12.405 7.128 1.00 2.61 H new ATOM 0 HD2 LYS A 78 1.553 11.036 6.246 1.00 3.18 H new ATOM 0 HD3 LYS A 78 1.732 12.179 4.930 1.00 3.18 H new ATOM 0 HE2 LYS A 78 3.330 12.743 6.666 1.00 3.78 H new ATOM 0 HE3 LYS A 78 2.121 14.009 6.586 1.00 3.78 H new ATOM 0 HZ1 LYS A 78 2.735 13.199 8.868 1.00 4.14 H new ATOM 0 HZ2 LYS A 78 1.072 13.222 8.526 1.00 4.14 H new ATOM 0 HZ3 LYS A 78 1.923 11.753 8.505 1.00 4.14 H new ATOM 785 N PHE A 79 -2.121 7.987 5.373 1.00 0.95 N ATOM 786 CA PHE A 79 -3.189 7.108 4.912 1.00 0.77 C ATOM 787 C PHE A 79 -4.510 7.428 5.610 1.00 0.70 C ATOM 788 O PHE A 79 -5.577 7.367 4.973 1.00 0.64 O ATOM 789 CB PHE A 79 -2.792 5.644 5.156 1.00 0.88 C ATOM 790 CG PHE A 79 -3.706 4.632 4.521 1.00 0.79 C ATOM 791 CD1 PHE A 79 -4.681 3.990 5.269 1.00 0.86 C ATOM 792 CD2 PHE A 79 -3.580 4.315 3.179 1.00 0.78 C ATOM 793 CE1 PHE A 79 -5.515 3.053 4.687 1.00 0.85 C ATOM 794 CE2 PHE A 79 -4.410 3.382 2.591 1.00 0.84 C ATOM 795 CZ PHE A 79 -5.379 2.751 3.345 1.00 0.82 C ATOM 0 H PHE A 79 -1.316 7.491 5.755 1.00 0.95 H new ATOM 0 HA PHE A 79 -3.334 7.269 3.844 1.00 0.77 H new ATOM 0 HB2 PHE A 79 -1.781 5.488 4.779 1.00 0.88 H new ATOM 0 HB3 PHE A 79 -2.763 5.464 6.231 1.00 0.88 H new ATOM 0 HD1 PHE A 79 -4.790 4.224 6.318 1.00 0.86 H new ATOM 0 HD2 PHE A 79 -2.822 4.804 2.585 1.00 0.78 H new ATOM 0 HE1 PHE A 79 -6.271 2.558 5.279 1.00 0.85 H new ATOM 0 HE2 PHE A 79 -4.302 3.146 1.543 1.00 0.84 H new ATOM 0 HZ PHE A 79 -6.031 2.022 2.887 1.00 0.82 H new ATOM 805 N LYS A 80 -4.428 7.797 6.905 1.00 0.82 N ATOM 806 CA LYS A 80 -5.620 8.110 7.690 1.00 0.89 C ATOM 807 C LYS A 80 -6.388 9.267 7.058 1.00 0.81 C ATOM 808 O LYS A 80 -7.619 9.279 7.037 1.00 0.87 O ATOM 809 CB LYS A 80 -5.225 8.461 9.126 1.00 1.12 C ATOM 810 CG LYS A 80 -6.405 8.718 10.050 1.00 1.66 C ATOM 811 CD LYS A 80 -5.941 9.055 11.458 1.00 2.17 C ATOM 812 CE LYS A 80 -5.162 10.362 11.487 1.00 2.87 C ATOM 813 NZ LYS A 80 -4.577 10.641 12.823 1.00 3.48 N ATOM 0 H LYS A 80 -3.551 7.883 7.418 1.00 0.82 H new ATOM 0 HA LYS A 80 -6.267 7.233 7.705 1.00 0.89 H new ATOM 0 HB2 LYS A 80 -4.627 7.647 9.536 1.00 1.12 H new ATOM 0 HB3 LYS A 80 -4.590 9.347 9.110 1.00 1.12 H new ATOM 0 HG2 LYS A 80 -7.006 9.538 9.657 1.00 1.66 H new ATOM 0 HG3 LYS A 80 -7.047 7.837 10.077 1.00 1.66 H new ATOM 0 HD2 LYS A 80 -6.804 9.129 12.119 1.00 2.17 H new ATOM 0 HD3 LYS A 80 -5.315 8.248 11.840 1.00 2.17 H new ATOM 0 HE2 LYS A 80 -4.365 10.323 10.745 1.00 2.87 H new ATOM 0 HE3 LYS A 80 -5.822 11.182 11.204 1.00 2.87 H new ATOM 0 HZ1 LYS A 80 -4.056 11.541 12.793 1.00 3.48 H new ATOM 0 HZ2 LYS A 80 -5.338 10.705 13.529 1.00 3.48 H new ATOM 0 HZ3 LYS A 80 -3.926 9.873 13.084 1.00 3.48 H new ATOM 827 N GLU A 81 -5.649 10.219 6.512 1.00 0.78 N ATOM 828 CA GLU A 81 -6.242 11.394 5.899 1.00 0.78 C ATOM 829 C GLU A 81 -6.593 11.099 4.450 1.00 0.62 C ATOM 830 O GLU A 81 -7.642 11.509 3.959 1.00 0.64 O ATOM 831 CB GLU A 81 -5.275 12.580 5.998 1.00 0.96 C ATOM 832 CG GLU A 81 -5.729 13.817 5.246 1.00 1.53 C ATOM 833 CD GLU A 81 -4.902 15.036 5.585 1.00 2.31 C ATOM 834 OE1 GLU A 81 -5.485 16.032 6.065 1.00 3.07 O ATOM 835 OE2 GLU A 81 -3.667 15.001 5.403 1.00 2.63 O ATOM 0 H GLU A 81 -4.630 10.199 6.482 1.00 0.78 H new ATOM 0 HA GLU A 81 -7.158 11.655 6.428 1.00 0.78 H new ATOM 0 HB2 GLU A 81 -5.139 12.837 7.049 1.00 0.96 H new ATOM 0 HB3 GLU A 81 -4.301 12.273 5.616 1.00 0.96 H new ATOM 0 HG2 GLU A 81 -5.670 13.629 4.174 1.00 1.53 H new ATOM 0 HG3 GLU A 81 -6.775 14.016 5.478 1.00 1.53 H new ATOM 842 N GLY A 82 -5.729 10.338 3.792 1.00 0.55 N ATOM 843 CA GLY A 82 -5.921 9.998 2.411 1.00 0.47 C ATOM 844 C GLY A 82 -7.250 9.323 2.174 1.00 0.46 C ATOM 845 O GLY A 82 -7.974 9.637 1.225 1.00 0.49 O ATOM 0 H GLY A 82 -4.884 9.947 4.208 1.00 0.55 H new ATOM 0 HA2 GLY A 82 -5.860 10.901 1.804 1.00 0.47 H new ATOM 0 HA3 GLY A 82 -5.116 9.339 2.085 1.00 0.47 H new ATOM 849 N VAL A 83 -7.565 8.406 3.068 1.00 0.51 N ATOM 850 CA VAL A 83 -8.788 7.624 2.989 1.00 0.61 C ATOM 851 C VAL A 83 -10.004 8.466 3.347 1.00 0.70 C ATOM 852 O VAL A 83 -10.965 8.536 2.582 1.00 0.79 O ATOM 853 CB VAL A 83 -8.732 6.589 3.810 1.00 0.70 C ATOM 854 CG1 VAL A 83 -10.029 5.782 3.780 1.00 0.85 C ATOM 855 CG2 VAL A 83 -7.552 5.696 3.477 1.00 0.69 C ATOM 0 H VAL A 83 -6.980 8.180 3.872 1.00 0.51 H new ATOM 0 HA VAL A 83 -8.883 7.276 1.961 1.00 0.61 H new ATOM 0 HB VAL A 83 -8.599 6.981 4.818 1.00 0.70 H new ATOM 0 HG11 VAL A 83 -9.949 4.939 4.466 1.00 0.85 H new ATOM 0 HG12 VAL A 83 -10.861 6.418 4.083 1.00 0.85 H new ATOM 0 HG13 VAL A 83 -10.204 5.412 2.770 1.00 0.85 H new ATOM 0 HG21 VAL A 83 -7.528 4.852 4.167 1.00 0.69 H new ATOM 0 HG22 VAL A 83 -7.651 5.328 2.456 1.00 0.69 H new ATOM 0 HG23 VAL A 83 -6.627 6.266 3.569 1.00 0.69 H new ATOM 865 N ALA A 84 -9.930 9.149 4.480 1.00 0.76 N ATOM 866 CA ALA A 84 -11.097 9.804 5.042 1.00 0.94 C ATOM 867 C ALA A 84 -11.431 11.070 4.287 1.00 0.88 C ATOM 868 O ALA A 84 -12.598 11.438 4.160 1.00 1.07 O ATOM 869 CB ALA A 84 -10.897 10.093 6.522 1.00 1.12 C ATOM 0 H ALA A 84 -9.076 9.263 5.025 1.00 0.76 H new ATOM 0 HA ALA A 84 -11.942 9.123 4.940 1.00 0.94 H new ATOM 0 HB1 ALA A 84 -11.785 10.584 6.920 1.00 1.12 H new ATOM 0 HB2 ALA A 84 -10.729 9.158 7.056 1.00 1.12 H new ATOM 0 HB3 ALA A 84 -10.033 10.745 6.652 1.00 1.12 H new ATOM 875 N SER A 85 -10.412 11.729 3.776 1.00 0.76 N ATOM 876 CA SER A 85 -10.633 12.876 2.913 1.00 0.84 C ATOM 877 C SER A 85 -11.150 12.401 1.562 1.00 0.94 C ATOM 878 O SER A 85 -11.803 13.148 0.831 1.00 1.22 O ATOM 879 CB SER A 85 -9.355 13.694 2.748 1.00 1.19 C ATOM 880 OG SER A 85 -9.016 14.352 3.956 1.00 1.88 O ATOM 0 H SER A 85 -9.432 11.496 3.939 1.00 0.76 H new ATOM 0 HA SER A 85 -11.378 13.525 3.373 1.00 0.84 H new ATOM 0 HB2 SER A 85 -8.537 13.041 2.443 1.00 1.19 H new ATOM 0 HB3 SER A 85 -9.489 14.429 1.954 1.00 1.19 H new ATOM 0 HG SER A 85 -8.193 14.869 3.827 1.00 1.88 H new ATOM 886 N GLY A 86 -10.856 11.144 1.241 1.00 0.96 N ATOM 887 CA GLY A 86 -11.395 10.536 0.046 1.00 1.46 C ATOM 888 C GLY A 86 -10.659 10.975 -1.191 1.00 1.21 C ATOM 889 O GLY A 86 -11.252 11.116 -2.257 1.00 1.66 O ATOM 0 H GLY A 86 -10.251 10.536 1.793 1.00 0.96 H new ATOM 0 HA2 GLY A 86 -11.340 9.451 0.135 1.00 1.46 H new ATOM 0 HA3 GLY A 86 -12.450 10.795 -0.049 1.00 1.46 H new ATOM 893 N ASN A 87 -9.363 11.197 -1.049 1.00 0.66 N ATOM 894 CA ASN A 87 -8.550 11.637 -2.181 1.00 0.67 C ATOM 895 C ASN A 87 -7.072 11.345 -1.969 1.00 0.52 C ATOM 896 O ASN A 87 -6.212 12.201 -2.167 1.00 0.72 O ATOM 897 CB ASN A 87 -8.776 13.132 -2.491 1.00 0.95 C ATOM 898 CG ASN A 87 -8.444 14.067 -1.334 1.00 1.40 C ATOM 899 OD1 ASN A 87 -7.304 14.504 -1.175 1.00 2.08 O ATOM 900 ND2 ASN A 87 -9.442 14.413 -0.540 1.00 1.72 N ATOM 0 H ASN A 87 -8.852 11.083 -0.174 1.00 0.66 H new ATOM 0 HA ASN A 87 -8.876 11.060 -3.046 1.00 0.67 H new ATOM 0 HB2 ASN A 87 -8.169 13.409 -3.353 1.00 0.95 H new ATOM 0 HB3 ASN A 87 -9.818 13.279 -2.775 1.00 0.95 H new ATOM 0 HD21 ASN A 87 -9.279 15.060 0.231 1.00 1.72 H new ATOM 0 HD22 ASN A 87 -10.375 14.033 -0.699 1.00 1.72 H new ATOM 907 N LEU A 88 -6.778 10.113 -1.604 1.00 0.40 N ATOM 908 CA LEU A 88 -5.406 9.691 -1.412 1.00 0.32 C ATOM 909 C LEU A 88 -4.687 9.522 -2.737 1.00 0.30 C ATOM 910 O LEU A 88 -4.685 8.441 -3.309 1.00 0.34 O ATOM 911 CB LEU A 88 -5.352 8.377 -0.653 1.00 0.37 C ATOM 912 CG LEU A 88 -4.260 8.321 0.382 1.00 0.42 C ATOM 913 CD1 LEU A 88 -4.383 7.065 1.228 1.00 0.56 C ATOM 914 CD2 LEU A 88 -2.881 8.402 -0.253 1.00 0.48 C ATOM 0 H LEU A 88 -7.473 9.386 -1.434 1.00 0.40 H new ATOM 0 HA LEU A 88 -4.908 10.471 -0.836 1.00 0.32 H new ATOM 0 HB2 LEU A 88 -6.312 8.210 -0.165 1.00 0.37 H new ATOM 0 HB3 LEU A 88 -5.209 7.563 -1.363 1.00 0.37 H new ATOM 0 HG LEU A 88 -4.379 9.190 1.029 1.00 0.42 H new ATOM 0 HD11 LEU A 88 -3.584 7.046 1.969 1.00 0.56 H new ATOM 0 HD12 LEU A 88 -5.348 7.061 1.735 1.00 0.56 H new ATOM 0 HD13 LEU A 88 -4.306 6.186 0.588 1.00 0.56 H new ATOM 0 HD21 LEU A 88 -2.119 8.359 0.525 1.00 0.48 H new ATOM 0 HD22 LEU A 88 -2.747 7.566 -0.939 1.00 0.48 H new ATOM 0 HD23 LEU A 88 -2.787 9.340 -0.801 1.00 0.48 H new ATOM 926 N ASN A 89 -4.095 10.588 -3.231 1.00 0.32 N ATOM 927 CA ASN A 89 -3.297 10.504 -4.437 1.00 0.34 C ATOM 928 C ASN A 89 -2.093 11.435 -4.318 1.00 0.40 C ATOM 929 O ASN A 89 -2.215 12.651 -4.439 1.00 0.50 O ATOM 930 CB ASN A 89 -4.158 10.804 -5.687 1.00 0.41 C ATOM 931 CG ASN A 89 -4.648 12.241 -5.788 1.00 1.12 C ATOM 932 OD1 ASN A 89 -4.018 13.089 -6.426 1.00 2.01 O ATOM 933 ND2 ASN A 89 -5.782 12.527 -5.167 1.00 1.62 N ATOM 0 H ASN A 89 -4.150 11.519 -2.819 1.00 0.32 H new ATOM 0 HA ASN A 89 -2.921 9.488 -4.558 1.00 0.34 H new ATOM 0 HB2 ASN A 89 -3.576 10.569 -6.578 1.00 0.41 H new ATOM 0 HB3 ASN A 89 -5.021 10.139 -5.686 1.00 0.41 H new ATOM 0 HD21 ASN A 89 -6.161 13.473 -5.207 1.00 1.62 H new ATOM 0 HD22 ASN A 89 -6.277 11.801 -4.649 1.00 1.62 H new ATOM 940 N THR A 90 -0.928 10.868 -4.016 1.00 0.39 N ATOM 941 CA THR A 90 0.270 11.668 -3.873 1.00 0.50 C ATOM 942 C THR A 90 1.508 10.786 -3.810 1.00 0.55 C ATOM 943 O THR A 90 1.415 9.566 -3.639 1.00 0.69 O ATOM 944 CB THR A 90 0.202 12.454 -2.796 1.00 0.68 C ATOM 945 OG1 THR A 90 1.254 13.435 -2.819 1.00 1.67 O ATOM 946 CG2 THR A 90 0.266 11.657 -1.497 1.00 1.22 C ATOM 0 H THR A 90 -0.795 9.868 -3.868 1.00 0.39 H new ATOM 0 HA THR A 90 0.346 12.307 -4.753 1.00 0.50 H new ATOM 0 HB THR A 90 -0.764 12.957 -2.830 1.00 0.68 H new ATOM 0 HG1 THR A 90 1.188 14.004 -2.024 1.00 1.67 H new ATOM 0 HG21 THR A 90 0.207 12.339 -0.649 1.00 1.22 H new ATOM 0 HG22 THR A 90 -0.568 10.957 -1.458 1.00 1.22 H new ATOM 0 HG23 THR A 90 1.205 11.105 -1.455 1.00 1.22 H new ATOM 954 N MET A 91 2.652 11.402 -4.023 1.00 0.72 N ATOM 955 CA MET A 91 3.927 10.728 -3.868 1.00 1.00 C ATOM 956 C MET A 91 4.594 11.168 -2.576 1.00 0.88 C ATOM 957 O MET A 91 4.594 12.351 -2.230 1.00 0.92 O ATOM 958 CB MET A 91 4.849 11.002 -5.058 1.00 1.53 C ATOM 959 CG MET A 91 5.063 12.480 -5.341 1.00 2.33 C ATOM 960 SD MET A 91 6.155 12.770 -6.742 1.00 3.24 S ATOM 961 CE MET A 91 6.182 14.560 -6.764 1.00 3.94 C ATOM 0 H MET A 91 2.726 12.379 -4.307 1.00 0.72 H new ATOM 0 HA MET A 91 3.740 9.655 -3.829 1.00 1.00 H new ATOM 0 HB2 MET A 91 5.816 10.534 -4.872 1.00 1.53 H new ATOM 0 HB3 MET A 91 4.431 10.528 -5.946 1.00 1.53 H new ATOM 0 HG2 MET A 91 4.099 12.952 -5.533 1.00 2.33 H new ATOM 0 HG3 MET A 91 5.481 12.958 -4.455 1.00 2.33 H new ATOM 0 HE1 MET A 91 6.818 14.904 -7.579 1.00 3.94 H new ATOM 0 HE2 MET A 91 5.170 14.937 -6.910 1.00 3.94 H new ATOM 0 HE3 MET A 91 6.574 14.930 -5.817 1.00 3.94 H new ATOM 971 N PHE A 92 5.138 10.204 -1.859 1.00 0.98 N ATOM 972 CA PHE A 92 5.814 10.458 -0.600 1.00 1.01 C ATOM 973 C PHE A 92 6.950 9.466 -0.434 1.00 0.90 C ATOM 974 O PHE A 92 6.753 8.262 -0.567 1.00 0.85 O ATOM 975 CB PHE A 92 4.823 10.342 0.566 1.00 1.24 C ATOM 976 CG PHE A 92 5.463 10.417 1.924 1.00 1.49 C ATOM 977 CD1 PHE A 92 5.923 11.626 2.417 1.00 1.94 C ATOM 978 CD2 PHE A 92 5.604 9.282 2.707 1.00 1.58 C ATOM 979 CE1 PHE A 92 6.511 11.705 3.664 1.00 2.47 C ATOM 980 CE2 PHE A 92 6.192 9.353 3.955 1.00 2.01 C ATOM 981 CZ PHE A 92 6.648 10.543 4.435 1.00 2.46 C ATOM 0 H PHE A 92 5.124 9.221 -2.133 1.00 0.98 H new ATOM 0 HA PHE A 92 6.220 11.470 -0.602 1.00 1.01 H new ATOM 0 HB2 PHE A 92 4.083 11.138 0.480 1.00 1.24 H new ATOM 0 HB3 PHE A 92 4.287 9.397 0.480 1.00 1.24 H new ATOM 0 HD1 PHE A 92 5.821 12.519 1.819 1.00 1.94 H new ATOM 0 HD2 PHE A 92 5.250 8.331 2.337 1.00 1.58 H new ATOM 0 HE1 PHE A 92 6.862 12.654 4.042 1.00 2.47 H new ATOM 0 HE2 PHE A 92 6.291 8.459 4.554 1.00 2.01 H new ATOM 0 HZ PHE A 92 7.114 10.591 5.408 1.00 2.46 H new ATOM 991 N GLU A 93 8.137 9.961 -0.164 1.00 0.98 N ATOM 992 CA GLU A 93 9.275 9.082 -0.003 1.00 0.97 C ATOM 993 C GLU A 93 9.505 8.761 1.462 1.00 1.21 C ATOM 994 O GLU A 93 9.507 9.649 2.325 1.00 1.50 O ATOM 995 CB GLU A 93 10.528 9.649 -0.682 1.00 1.18 C ATOM 996 CG GLU A 93 10.879 11.080 -0.315 1.00 1.33 C ATOM 997 CD GLU A 93 11.881 11.667 -1.282 1.00 1.57 C ATOM 998 OE1 GLU A 93 13.075 11.307 -1.192 1.00 1.97 O ATOM 999 OE2 GLU A 93 11.493 12.521 -2.099 1.00 1.92 O ATOM 0 H GLU A 93 8.339 10.954 -0.052 1.00 0.98 H new ATOM 0 HA GLU A 93 9.052 8.142 -0.508 1.00 0.97 H new ATOM 0 HB2 GLU A 93 11.375 9.010 -0.433 1.00 1.18 H new ATOM 0 HB3 GLU A 93 10.392 9.592 -1.762 1.00 1.18 H new ATOM 0 HG2 GLU A 93 9.975 11.689 -0.312 1.00 1.33 H new ATOM 0 HG3 GLU A 93 11.286 11.109 0.696 1.00 1.33 H new ATOM 1006 N TYR A 94 9.696 7.478 1.725 1.00 1.23 N ATOM 1007 CA TYR A 94 9.788 6.966 3.074 1.00 1.60 C ATOM 1008 C TYR A 94 11.229 6.571 3.350 1.00 1.67 C ATOM 1009 O TYR A 94 11.675 5.483 2.979 1.00 1.62 O ATOM 1010 CB TYR A 94 8.848 5.762 3.221 1.00 1.88 C ATOM 1011 CG TYR A 94 8.535 5.354 4.645 1.00 2.23 C ATOM 1012 CD1 TYR A 94 8.992 4.145 5.159 1.00 2.63 C ATOM 1013 CD2 TYR A 94 7.755 6.162 5.464 1.00 2.62 C ATOM 1014 CE1 TYR A 94 8.679 3.756 6.447 1.00 3.18 C ATOM 1015 CE2 TYR A 94 7.443 5.782 6.756 1.00 3.33 C ATOM 1016 CZ TYR A 94 7.905 4.576 7.242 1.00 3.51 C ATOM 1017 OH TYR A 94 7.585 4.186 8.525 1.00 4.29 O ATOM 0 H TYR A 94 9.791 6.764 1.003 1.00 1.23 H new ATOM 0 HA TYR A 94 9.488 7.726 3.796 1.00 1.60 H new ATOM 0 HB2 TYR A 94 7.911 5.989 2.712 1.00 1.88 H new ATOM 0 HB3 TYR A 94 9.292 4.910 2.706 1.00 1.88 H new ATOM 0 HD1 TYR A 94 9.601 3.501 4.542 1.00 2.63 H new ATOM 0 HD2 TYR A 94 7.386 7.103 5.084 1.00 2.62 H new ATOM 0 HE1 TYR A 94 9.039 2.813 6.831 1.00 3.18 H new ATOM 0 HE2 TYR A 94 6.841 6.425 7.381 1.00 3.33 H new ATOM 0 HH TYR A 94 7.035 4.877 8.950 1.00 4.29 H new ATOM 1170 N LYS A 104 15.595 3.142 1.162 1.00 1.52 N ATOM 1171 CA LYS A 104 14.861 4.345 0.802 1.00 1.37 C ATOM 1172 C LYS A 104 13.882 4.065 -0.331 1.00 1.18 C ATOM 1173 O LYS A 104 14.283 3.899 -1.488 1.00 1.26 O ATOM 1174 CB LYS A 104 15.824 5.471 0.415 1.00 1.53 C ATOM 1175 CG LYS A 104 15.128 6.790 0.118 1.00 1.64 C ATOM 1176 CD LYS A 104 16.123 7.922 -0.082 1.00 2.24 C ATOM 1177 CE LYS A 104 15.413 9.247 -0.317 1.00 2.60 C ATOM 1178 NZ LYS A 104 14.749 9.310 -1.647 1.00 3.12 N ATOM 0 HA LYS A 104 14.290 4.666 1.673 1.00 1.37 H new ATOM 0 HB2 LYS A 104 16.539 5.621 1.224 1.00 1.53 H new ATOM 0 HB3 LYS A 104 16.394 5.165 -0.462 1.00 1.53 H new ATOM 0 HG2 LYS A 104 14.514 6.684 -0.776 1.00 1.64 H new ATOM 0 HG3 LYS A 104 14.455 7.039 0.939 1.00 1.64 H new ATOM 0 HD2 LYS A 104 16.767 8.002 0.794 1.00 2.24 H new ATOM 0 HD3 LYS A 104 16.768 7.697 -0.932 1.00 2.24 H new ATOM 0 HE2 LYS A 104 14.669 9.400 0.465 1.00 2.60 H new ATOM 0 HE3 LYS A 104 16.133 10.061 -0.235 1.00 2.60 H new ATOM 0 HZ1 LYS A 104 14.280 10.232 -1.758 1.00 3.12 H new ATOM 0 HZ2 LYS A 104 15.460 9.191 -2.396 1.00 3.12 H new ATOM 0 HZ3 LYS A 104 14.041 8.551 -1.718 1.00 3.12 H new ATOM 1192 N VAL A 105 12.602 3.992 0.022 1.00 1.04 N ATOM 1193 CA VAL A 105 11.540 3.778 -0.943 1.00 0.90 C ATOM 1194 C VAL A 105 10.642 4.993 -1.007 1.00 0.72 C ATOM 1195 O VAL A 105 10.754 5.896 -0.185 1.00 0.75 O ATOM 1196 CB VAL A 105 10.808 2.709 -0.657 1.00 1.00 C ATOM 1197 CG1 VAL A 105 11.630 1.434 -0.812 1.00 1.23 C ATOM 1198 CG2 VAL A 105 10.209 2.799 0.741 1.00 1.11 C ATOM 0 H VAL A 105 12.277 4.080 0.985 1.00 1.04 H new ATOM 0 HA VAL A 105 12.016 3.611 -1.909 1.00 0.90 H new ATOM 0 HB VAL A 105 9.982 2.675 -1.368 1.00 1.00 H new ATOM 0 HG11 VAL A 105 11.010 0.570 -0.573 1.00 1.23 H new ATOM 0 HG12 VAL A 105 11.985 1.352 -1.839 1.00 1.23 H new ATOM 0 HG13 VAL A 105 12.484 1.467 -0.135 1.00 1.23 H new ATOM 0 HG21 VAL A 105 9.616 1.907 0.941 1.00 1.11 H new ATOM 0 HG22 VAL A 105 11.010 2.874 1.476 1.00 1.11 H new ATOM 0 HG23 VAL A 105 9.572 3.681 0.808 1.00 1.11 H new ATOM 1208 N LYS A 106 9.789 5.040 -2.008 1.00 0.64 N ATOM 1209 CA LYS A 106 8.801 6.103 -2.091 1.00 0.59 C ATOM 1210 C LYS A 106 7.503 5.574 -2.663 1.00 0.53 C ATOM 1211 O LYS A 106 7.505 4.656 -3.483 1.00 0.68 O ATOM 1212 CB LYS A 106 9.317 7.287 -2.919 1.00 0.79 C ATOM 1213 CG LYS A 106 9.434 7.031 -4.412 1.00 1.39 C ATOM 1214 CD LYS A 106 9.968 8.260 -5.139 1.00 1.61 C ATOM 1215 CE LYS A 106 9.114 9.493 -4.870 1.00 2.08 C ATOM 1216 NZ LYS A 106 9.682 10.713 -5.503 1.00 2.36 N ATOM 0 H LYS A 106 9.756 4.363 -2.771 1.00 0.64 H new ATOM 0 HA LYS A 106 8.615 6.466 -1.080 1.00 0.59 H new ATOM 0 HB2 LYS A 106 8.651 8.136 -2.763 1.00 0.79 H new ATOM 0 HB3 LYS A 106 10.297 7.576 -2.538 1.00 0.79 H new ATOM 0 HG2 LYS A 106 10.097 6.184 -4.588 1.00 1.39 H new ATOM 0 HG3 LYS A 106 8.458 6.761 -4.816 1.00 1.39 H new ATOM 0 HD2 LYS A 106 10.993 8.452 -4.823 1.00 1.61 H new ATOM 0 HD3 LYS A 106 9.996 8.064 -6.211 1.00 1.61 H new ATOM 0 HE2 LYS A 106 8.105 9.325 -5.247 1.00 2.08 H new ATOM 0 HE3 LYS A 106 9.030 9.648 -3.794 1.00 2.08 H new ATOM 0 HZ1 LYS A 106 9.071 11.528 -5.296 1.00 2.36 H new ATOM 0 HZ2 LYS A 106 10.635 10.889 -5.124 1.00 2.36 H new ATOM 0 HZ3 LYS A 106 9.739 10.576 -6.532 1.00 2.36 H new ATOM 1230 N VAL A 107 6.399 6.144 -2.208 1.00 0.47 N ATOM 1231 CA VAL A 107 5.090 5.737 -2.674 1.00 0.49 C ATOM 1232 C VAL A 107 4.553 6.694 -3.706 1.00 0.45 C ATOM 1233 O VAL A 107 4.850 7.890 -3.684 1.00 0.74 O ATOM 1234 CB VAL A 107 4.181 5.633 -1.703 1.00 0.60 C ATOM 1235 CG1 VAL A 107 4.470 4.430 -0.820 1.00 0.99 C ATOM 1236 CG2 VAL A 107 4.094 6.896 -0.855 1.00 1.11 C ATOM 0 H VAL A 107 6.387 6.892 -1.514 1.00 0.47 H new ATOM 0 HA VAL A 107 5.248 4.748 -3.104 1.00 0.49 H new ATOM 0 HB VAL A 107 3.215 5.496 -2.189 1.00 0.60 H new ATOM 0 HG11 VAL A 107 3.716 4.365 -0.035 1.00 0.99 H new ATOM 0 HG12 VAL A 107 4.446 3.522 -1.423 1.00 0.99 H new ATOM 0 HG13 VAL A 107 5.456 4.539 -0.368 1.00 0.99 H new ATOM 0 HG21 VAL A 107 3.341 6.762 -0.079 1.00 1.11 H new ATOM 0 HG22 VAL A 107 5.061 7.091 -0.392 1.00 1.11 H new ATOM 0 HG23 VAL A 107 3.818 7.740 -1.487 1.00 1.11 H new ATOM 1246 N HIS A 108 3.851 6.140 -4.662 1.00 0.30 N ATOM 1247 CA HIS A 108 2.941 6.906 -5.457 1.00 0.31 C ATOM 1248 C HIS A 108 1.573 6.294 -5.250 1.00 0.28 C ATOM 1249 O HIS A 108 1.263 5.232 -5.781 1.00 0.31 O ATOM 1250 CB HIS A 108 3.340 6.890 -6.937 1.00 0.43 C ATOM 1251 CG HIS A 108 2.556 7.851 -7.778 1.00 0.56 C ATOM 1252 ND1 HIS A 108 1.998 7.514 -8.992 1.00 0.94 N ATOM 1253 CD2 HIS A 108 2.247 9.153 -7.575 1.00 0.71 C ATOM 1254 CE1 HIS A 108 1.381 8.565 -9.498 1.00 1.01 C ATOM 1255 NE2 HIS A 108 1.516 9.573 -8.656 1.00 0.80 N ATOM 0 H HIS A 108 3.897 5.151 -4.906 1.00 0.30 H new ATOM 0 HA HIS A 108 2.950 7.954 -5.156 1.00 0.31 H new ATOM 0 HB2 HIS A 108 4.401 7.127 -7.022 1.00 0.43 H new ATOM 0 HB3 HIS A 108 3.206 5.882 -7.330 1.00 0.43 H new ATOM 0 HD2 HIS A 108 2.525 9.751 -6.719 1.00 0.71 H new ATOM 0 HE1 HIS A 108 0.855 8.595 -10.441 1.00 1.01 H new ATOM 0 HE2 HIS A 108 1.138 10.511 -8.788 1.00 0.80 H new ATOM 1264 N MET A 109 0.775 6.953 -4.444 1.00 0.31 N ATOM 1265 CA MET A 109 -0.536 6.445 -4.098 1.00 0.33 C ATOM 1266 C MET A 109 -1.568 7.198 -4.883 1.00 0.37 C ATOM 1267 O MET A 109 -1.381 8.375 -5.180 1.00 0.55 O ATOM 1268 CB MET A 109 -0.798 6.586 -2.595 1.00 0.43 C ATOM 1269 CG MET A 109 0.111 5.722 -1.734 1.00 0.77 C ATOM 1270 SD MET A 109 -0.193 5.932 0.034 1.00 1.28 S ATOM 1271 CE MET A 109 0.915 4.700 0.718 1.00 2.22 C ATOM 0 H MET A 109 1.010 7.847 -4.012 1.00 0.31 H new ATOM 0 HA MET A 109 -0.588 5.384 -4.343 1.00 0.33 H new ATOM 0 HB2 MET A 109 -0.670 7.630 -2.309 1.00 0.43 H new ATOM 0 HB3 MET A 109 -1.836 6.324 -2.390 1.00 0.43 H new ATOM 0 HG2 MET A 109 -0.031 4.675 -2.001 1.00 0.77 H new ATOM 0 HG3 MET A 109 1.151 5.968 -1.951 1.00 0.77 H new ATOM 0 HE1 MET A 109 0.345 3.993 1.321 1.00 2.22 H new ATOM 0 HE2 MET A 109 1.412 4.168 -0.093 1.00 2.22 H new ATOM 0 HE3 MET A 109 1.662 5.189 1.343 1.00 2.22 H new ATOM 1281 N LYS A 110 -2.636 6.529 -5.250 1.00 0.27 N ATOM 1282 CA LYS A 110 -3.670 7.187 -6.002 1.00 0.30 C ATOM 1283 C LYS A 110 -5.006 6.548 -5.719 1.00 0.24 C ATOM 1284 O LYS A 110 -5.145 5.328 -5.768 1.00 0.24 O ATOM 1285 CB LYS A 110 -3.372 7.154 -7.507 1.00 0.43 C ATOM 1286 CG LYS A 110 -3.362 5.757 -8.105 1.00 0.64 C ATOM 1287 CD LYS A 110 -3.212 5.795 -9.617 1.00 0.78 C ATOM 1288 CE LYS A 110 -3.414 4.417 -10.226 1.00 1.38 C ATOM 1289 NZ LYS A 110 -3.280 4.438 -11.705 1.00 1.73 N ATOM 0 H LYS A 110 -2.808 5.545 -5.043 1.00 0.27 H new ATOM 0 HA LYS A 110 -3.701 8.231 -5.690 1.00 0.30 H new ATOM 0 HB2 LYS A 110 -4.117 7.756 -8.028 1.00 0.43 H new ATOM 0 HB3 LYS A 110 -2.404 7.621 -7.685 1.00 0.43 H new ATOM 0 HG2 LYS A 110 -2.544 5.182 -7.672 1.00 0.64 H new ATOM 0 HG3 LYS A 110 -4.287 5.242 -7.844 1.00 0.64 H new ATOM 0 HD2 LYS A 110 -3.936 6.491 -10.039 1.00 0.78 H new ATOM 0 HD3 LYS A 110 -2.222 6.169 -9.877 1.00 0.78 H new ATOM 0 HE2 LYS A 110 -2.685 3.724 -9.806 1.00 1.38 H new ATOM 0 HE3 LYS A 110 -4.402 4.043 -9.957 1.00 1.38 H new ATOM 0 HZ1 LYS A 110 -3.425 3.479 -12.080 1.00 1.73 H new ATOM 0 HZ2 LYS A 110 -3.992 5.079 -12.109 1.00 1.73 H new ATOM 0 HZ3 LYS A 110 -2.329 4.771 -11.963 1.00 1.73 H new ATOM 1303 N LYS A 111 -5.970 7.369 -5.380 1.00 0.23 N ATOM 1304 CA LYS A 111 -7.326 6.938 -5.315 1.00 0.22 C ATOM 1305 C LYS A 111 -7.741 6.369 -6.661 1.00 0.22 C ATOM 1306 O LYS A 111 -7.835 7.095 -7.653 1.00 0.29 O ATOM 1307 CB LYS A 111 -8.161 8.145 -4.946 1.00 0.28 C ATOM 1308 CG LYS A 111 -9.661 7.904 -4.949 1.00 0.35 C ATOM 1309 CD LYS A 111 -10.415 9.182 -4.634 1.00 0.53 C ATOM 1310 CE LYS A 111 -11.921 8.987 -4.741 1.00 0.91 C ATOM 1311 NZ LYS A 111 -12.663 10.229 -4.401 1.00 1.78 N ATOM 0 H LYS A 111 -5.827 8.351 -5.144 1.00 0.23 H new ATOM 0 HA LYS A 111 -7.463 6.153 -4.571 1.00 0.22 H new ATOM 0 HB2 LYS A 111 -7.864 8.486 -3.954 1.00 0.28 H new ATOM 0 HB3 LYS A 111 -7.935 8.953 -5.642 1.00 0.28 H new ATOM 0 HG2 LYS A 111 -9.971 7.525 -5.923 1.00 0.35 H new ATOM 0 HG3 LYS A 111 -9.912 7.139 -4.215 1.00 0.35 H new ATOM 0 HD2 LYS A 111 -10.162 9.516 -3.628 1.00 0.53 H new ATOM 0 HD3 LYS A 111 -10.100 9.969 -5.319 1.00 0.53 H new ATOM 0 HE2 LYS A 111 -12.176 8.677 -5.754 1.00 0.91 H new ATOM 0 HE3 LYS A 111 -12.232 8.183 -4.074 1.00 0.91 H new ATOM 0 HZ1 LYS A 111 -13.653 9.994 -4.187 1.00 1.78 H new ATOM 0 HZ2 LYS A 111 -12.226 10.678 -3.571 1.00 1.78 H new ATOM 0 HZ3 LYS A 111 -12.630 10.885 -5.207 1.00 1.78 H new ATOM 1325 N ALA A 112 -7.928 5.051 -6.676 1.00 0.22 N ATOM 1326 CA ALA A 112 -8.277 4.319 -7.875 1.00 0.26 C ATOM 1327 C ALA A 112 -9.436 5.005 -8.577 1.00 0.38 C ATOM 1328 O ALA A 112 -10.455 5.300 -7.948 1.00 0.45 O ATOM 1329 CB ALA A 112 -8.648 2.888 -7.530 1.00 0.33 C ATOM 0 H ALA A 112 -7.839 4.464 -5.847 1.00 0.22 H new ATOM 0 HA ALA A 112 -7.415 4.302 -8.542 1.00 0.26 H new ATOM 0 HB1 ALA A 112 -8.908 2.350 -8.441 1.00 0.33 H new ATOM 0 HB2 ALA A 112 -7.801 2.399 -7.049 1.00 0.33 H new ATOM 0 HB3 ALA A 112 -9.501 2.887 -6.852 1.00 0.33 H new ATOM 1335 N LEU A 113 -9.283 5.254 -9.868 1.00 0.47 N ATOM 1336 CA LEU A 113 -10.276 6.016 -10.618 1.00 0.64 C ATOM 1337 C LEU A 113 -11.586 5.249 -10.762 1.00 0.76 C ATOM 1338 O LEU A 113 -12.571 5.783 -11.268 1.00 0.96 O ATOM 1339 CB LEU A 113 -9.732 6.416 -11.997 1.00 0.76 C ATOM 1340 CG LEU A 113 -8.820 7.655 -12.025 1.00 1.55 C ATOM 1341 CD1 LEU A 113 -9.562 8.884 -11.522 1.00 2.27 C ATOM 1342 CD2 LEU A 113 -7.556 7.428 -11.207 1.00 2.39 C ATOM 0 H LEU A 113 -8.484 4.942 -10.420 1.00 0.47 H new ATOM 0 HA LEU A 113 -10.484 6.923 -10.050 1.00 0.64 H new ATOM 0 HB2 LEU A 113 -9.178 5.571 -12.407 1.00 0.76 H new ATOM 0 HB3 LEU A 113 -10.577 6.595 -12.662 1.00 0.76 H new ATOM 0 HG LEU A 113 -8.527 7.826 -13.061 1.00 1.55 H new ATOM 0 HD11 LEU A 113 -8.897 9.747 -11.551 1.00 2.27 H new ATOM 0 HD12 LEU A 113 -10.428 9.071 -12.157 1.00 2.27 H new ATOM 0 HD13 LEU A 113 -9.893 8.715 -10.497 1.00 2.27 H new ATOM 0 HD21 LEU A 113 -6.932 8.321 -11.246 1.00 2.39 H new ATOM 0 HD22 LEU A 113 -7.825 7.219 -10.172 1.00 2.39 H new ATOM 0 HD23 LEU A 113 -7.005 6.582 -11.617 1.00 2.39 H new ATOM 1354 N SER A 114 -11.593 4.003 -10.314 1.00 0.73 N ATOM 1355 CA SER A 114 -12.808 3.215 -10.262 1.00 0.92 C ATOM 1356 C SER A 114 -13.705 3.702 -9.125 1.00 0.93 C ATOM 1357 O SER A 114 -14.915 3.845 -9.294 1.00 1.27 O ATOM 1358 CB SER A 114 -12.448 1.741 -10.086 1.00 1.04 C ATOM 1359 OG SER A 114 -11.385 1.594 -9.159 1.00 1.66 O ATOM 0 H SER A 114 -10.762 3.515 -9.979 1.00 0.73 H new ATOM 0 HA SER A 114 -13.360 3.331 -11.195 1.00 0.92 H new ATOM 0 HB2 SER A 114 -13.320 1.187 -9.738 1.00 1.04 H new ATOM 0 HB3 SER A 114 -12.161 1.314 -11.047 1.00 1.04 H new ATOM 0 HG SER A 114 -11.169 0.644 -9.057 1.00 1.66 H new ATOM 1365 N GLY A 115 -13.102 3.974 -7.968 1.00 0.71 N ATOM 1366 CA GLY A 115 -13.862 4.501 -6.851 1.00 0.79 C ATOM 1367 C GLY A 115 -13.503 3.865 -5.522 1.00 0.78 C ATOM 1368 O GLY A 115 -13.291 2.653 -5.449 1.00 1.52 O ATOM 0 H GLY A 115 -12.107 3.839 -7.787 1.00 0.71 H new ATOM 0 HA2 GLY A 115 -13.699 5.577 -6.786 1.00 0.79 H new ATOM 0 HA3 GLY A 115 -14.925 4.351 -7.042 1.00 0.79 H new ATOM 1372 N ASP A 116 -13.413 4.706 -4.487 1.00 0.72 N ATOM 1373 CA ASP A 116 -13.226 4.281 -3.089 1.00 0.85 C ATOM 1374 C ASP A 116 -12.219 3.145 -2.931 1.00 0.80 C ATOM 1375 O ASP A 116 -12.491 2.114 -2.317 1.00 1.40 O ATOM 1376 CB ASP A 116 -14.572 3.917 -2.458 1.00 1.25 C ATOM 1377 CG ASP A 116 -15.388 5.154 -2.133 1.00 2.10 C ATOM 1378 OD1 ASP A 116 -15.716 5.367 -0.947 1.00 2.63 O ATOM 1379 OD2 ASP A 116 -15.716 5.921 -3.064 1.00 2.79 O ATOM 0 H ASP A 116 -13.469 5.719 -4.595 1.00 0.72 H new ATOM 0 HA ASP A 116 -12.801 5.132 -2.557 1.00 0.85 H new ATOM 0 HB2 ASP A 116 -15.134 3.279 -3.140 1.00 1.25 H new ATOM 0 HB3 ASP A 116 -14.404 3.341 -1.548 1.00 1.25 H new ATOM 1384 N SER A 117 -11.051 3.362 -3.490 1.00 0.42 N ATOM 1385 CA SER A 117 -9.927 2.460 -3.366 1.00 0.29 C ATOM 1386 C SER A 117 -8.673 3.250 -3.665 1.00 0.22 C ATOM 1387 O SER A 117 -8.749 4.294 -4.305 1.00 0.25 O ATOM 1388 CB SER A 117 -10.080 1.262 -4.299 1.00 0.34 C ATOM 1389 OG SER A 117 -10.690 1.632 -5.525 1.00 0.44 O ATOM 0 H SER A 117 -10.851 4.187 -4.055 1.00 0.42 H new ATOM 0 HA SER A 117 -9.873 2.053 -2.356 1.00 0.29 H new ATOM 0 HB2 SER A 117 -9.101 0.826 -4.496 1.00 0.34 H new ATOM 0 HB3 SER A 117 -10.679 0.493 -3.811 1.00 0.34 H new ATOM 0 HG SER A 117 -11.625 1.879 -5.364 1.00 0.44 H new ATOM 1395 N TYR A 118 -7.541 2.807 -3.169 1.00 0.19 N ATOM 1396 CA TYR A 118 -6.308 3.572 -3.330 1.00 0.19 C ATOM 1397 C TYR A 118 -5.139 2.663 -3.687 1.00 0.20 C ATOM 1398 O TYR A 118 -4.985 1.583 -3.120 1.00 0.25 O ATOM 1399 CB TYR A 118 -5.996 4.356 -2.049 1.00 0.22 C ATOM 1400 CG TYR A 118 -7.161 5.149 -1.525 1.00 0.23 C ATOM 1401 CD1 TYR A 118 -7.933 4.654 -0.498 1.00 0.30 C ATOM 1402 CD2 TYR A 118 -7.475 6.387 -2.052 1.00 0.25 C ATOM 1403 CE1 TYR A 118 -8.999 5.372 0.002 1.00 0.35 C ATOM 1404 CE2 TYR A 118 -8.543 7.118 -1.563 1.00 0.30 C ATOM 1405 CZ TYR A 118 -9.315 6.620 -0.587 1.00 0.34 C ATOM 1406 OH TYR A 118 -10.361 7.320 -0.027 1.00 0.42 O ATOM 0 H TYR A 118 -7.439 1.932 -2.655 1.00 0.19 H new ATOM 0 HA TYR A 118 -6.454 4.275 -4.150 1.00 0.19 H new ATOM 0 HB2 TYR A 118 -5.667 3.659 -1.278 1.00 0.22 H new ATOM 0 HB3 TYR A 118 -5.164 5.034 -2.242 1.00 0.22 H new ATOM 0 HD1 TYR A 118 -7.700 3.687 -0.077 1.00 0.30 H new ATOM 0 HD2 TYR A 118 -6.878 6.790 -2.857 1.00 0.25 H new ATOM 0 HE1 TYR A 118 -9.582 4.990 0.827 1.00 0.35 H new ATOM 0 HE2 TYR A 118 -8.756 8.095 -1.970 1.00 0.30 H new ATOM 0 HH TYR A 118 -10.712 6.824 0.742 1.00 0.42 H new ATOM 1416 N TRP A 119 -4.331 3.087 -4.645 1.00 0.20 N ATOM 1417 CA TRP A 119 -3.181 2.317 -5.051 1.00 0.22 C ATOM 1418 C TRP A 119 -1.943 2.708 -4.280 1.00 0.25 C ATOM 1419 O TRP A 119 -1.868 3.785 -3.692 1.00 0.27 O ATOM 1420 CB TRP A 119 -2.905 2.527 -6.526 1.00 0.25 C ATOM 1421 CG TRP A 119 -3.919 1.917 -7.421 1.00 0.26 C ATOM 1422 CD1 TRP A 119 -5.204 2.327 -7.632 1.00 0.27 C ATOM 1423 CD2 TRP A 119 -3.712 0.779 -8.240 1.00 0.30 C ATOM 1424 NE1 TRP A 119 -5.816 1.476 -8.528 1.00 0.32 N ATOM 1425 CE2 TRP A 119 -4.913 0.517 -8.914 1.00 0.33 C ATOM 1426 CE3 TRP A 119 -2.614 -0.048 -8.462 1.00 0.34 C ATOM 1427 CZ2 TRP A 119 -5.043 -0.556 -9.794 1.00 0.40 C ATOM 1428 CZ3 TRP A 119 -2.740 -1.100 -9.325 1.00 0.40 C ATOM 1429 CH2 TRP A 119 -3.946 -1.353 -9.988 1.00 0.42 C ATOM 0 H TRP A 119 -4.456 3.963 -5.153 1.00 0.20 H new ATOM 0 HA TRP A 119 -3.411 1.271 -4.847 1.00 0.22 H new ATOM 0 HB2 TRP A 119 -2.854 3.597 -6.727 1.00 0.25 H new ATOM 0 HB3 TRP A 119 -1.926 2.111 -6.765 1.00 0.25 H new ATOM 0 HD1 TRP A 119 -5.669 3.185 -7.169 1.00 0.27 H new ATOM 0 HE1 TRP A 119 -6.781 1.547 -8.851 1.00 0.32 H new ATOM 0 HE3 TRP A 119 -1.677 0.139 -7.960 1.00 0.34 H new ATOM 0 HZ2 TRP A 119 -5.975 -0.752 -10.304 1.00 0.40 H new ATOM 0 HZ3 TRP A 119 -1.893 -1.748 -9.498 1.00 0.40 H new ATOM 0 HH2 TRP A 119 -4.013 -2.192 -10.665 1.00 0.42 H new ATOM 1440 N VAL A 120 -0.970 1.818 -4.324 1.00 0.28 N ATOM 1441 CA VAL A 120 0.318 2.011 -3.688 1.00 0.32 C ATOM 1442 C VAL A 120 1.422 1.513 -4.624 1.00 0.34 C ATOM 1443 O VAL A 120 1.701 0.316 -4.685 1.00 0.43 O ATOM 1444 CB VAL A 120 0.399 1.339 -2.542 1.00 0.38 C ATOM 1445 CG1 VAL A 120 1.754 1.563 -1.879 1.00 0.56 C ATOM 1446 CG2 VAL A 120 -0.719 1.707 -1.577 1.00 0.62 C ATOM 0 H VAL A 120 -1.054 0.926 -4.811 1.00 0.28 H new ATOM 0 HA VAL A 120 0.436 3.074 -3.479 1.00 0.32 H new ATOM 0 HB VAL A 120 0.289 0.283 -2.788 1.00 0.38 H new ATOM 0 HG11 VAL A 120 1.798 1.005 -0.944 1.00 0.56 H new ATOM 0 HG12 VAL A 120 2.546 1.220 -2.545 1.00 0.56 H new ATOM 0 HG13 VAL A 120 1.888 2.625 -1.674 1.00 0.56 H new ATOM 0 HG21 VAL A 120 -0.609 1.133 -0.657 1.00 0.62 H new ATOM 0 HG22 VAL A 120 -0.667 2.771 -1.348 1.00 0.62 H new ATOM 0 HG23 VAL A 120 -1.683 1.481 -2.033 1.00 0.62 H new ATOM 1456 N PHE A 121 2.031 2.426 -5.362 1.00 0.34 N ATOM 1457 CA PHE A 121 3.178 2.091 -6.201 1.00 0.42 C ATOM 1458 C PHE A 121 4.462 2.464 -5.467 1.00 0.40 C ATOM 1459 O PHE A 121 4.722 3.645 -5.239 1.00 0.49 O ATOM 1460 CB PHE A 121 3.130 2.848 -7.533 1.00 0.61 C ATOM 1461 CG PHE A 121 1.893 2.601 -8.357 1.00 0.49 C ATOM 1462 CD1 PHE A 121 0.717 3.278 -8.081 1.00 0.52 C ATOM 1463 CD2 PHE A 121 1.902 1.683 -9.393 1.00 0.98 C ATOM 1464 CE1 PHE A 121 -0.425 3.046 -8.825 1.00 0.96 C ATOM 1465 CE2 PHE A 121 0.764 1.449 -10.140 1.00 1.49 C ATOM 1466 CZ PHE A 121 -0.379 2.160 -9.895 1.00 1.45 C ATOM 0 H PHE A 121 1.753 3.407 -5.400 1.00 0.34 H new ATOM 0 HA PHE A 121 3.150 1.021 -6.408 1.00 0.42 H new ATOM 0 HB2 PHE A 121 3.207 3.916 -7.330 1.00 0.61 H new ATOM 0 HB3 PHE A 121 4.004 2.572 -8.123 1.00 0.61 H new ATOM 0 HD1 PHE A 121 0.692 3.996 -7.275 1.00 0.52 H new ATOM 0 HD2 PHE A 121 2.810 1.143 -9.620 1.00 0.98 H new ATOM 0 HE1 PHE A 121 -1.347 3.550 -8.576 1.00 0.96 H new ATOM 0 HE2 PHE A 121 0.776 0.702 -10.920 1.00 1.49 H new ATOM 0 HZ PHE A 121 -1.243 2.033 -10.531 1.00 1.45 H new ATOM 1476 N VAL A 122 5.252 1.477 -5.079 1.00 0.49 N ATOM 1477 CA VAL A 122 6.481 1.745 -4.340 1.00 0.61 C ATOM 1478 C VAL A 122 7.725 1.446 -5.163 1.00 0.73 C ATOM 1479 O VAL A 122 7.700 0.611 -6.066 1.00 0.95 O ATOM 1480 CB VAL A 122 6.544 1.071 -3.199 1.00 0.77 C ATOM 1481 CG1 VAL A 122 5.463 1.541 -2.242 1.00 1.61 C ATOM 1482 CG2 VAL A 122 6.443 -0.434 -3.418 1.00 1.52 C ATOM 0 H VAL A 122 5.070 0.490 -5.260 1.00 0.49 H new ATOM 0 HA VAL A 122 6.454 2.811 -4.115 1.00 0.61 H new ATOM 0 HB VAL A 122 7.520 1.272 -2.758 1.00 0.77 H new ATOM 0 HG11 VAL A 122 5.530 0.977 -1.312 1.00 1.61 H new ATOM 0 HG12 VAL A 122 5.598 2.602 -2.033 1.00 1.61 H new ATOM 0 HG13 VAL A 122 4.484 1.382 -2.693 1.00 1.61 H new ATOM 0 HG21 VAL A 122 6.499 -0.946 -2.457 1.00 1.52 H new ATOM 0 HG22 VAL A 122 5.494 -0.669 -3.899 1.00 1.52 H new ATOM 0 HG23 VAL A 122 7.264 -0.765 -4.054 1.00 1.52 H new ATOM 1492 N LYS A 123 8.799 2.177 -4.888 1.00 0.76 N ATOM 1493 CA LYS A 123 10.077 1.920 -5.530 1.00 0.97 C ATOM 1494 C LYS A 123 11.208 2.507 -4.708 1.00 1.04 C ATOM 1495 O LYS A 123 11.049 3.547 -4.066 1.00 1.02 O ATOM 1496 CB LYS A 123 10.102 2.460 -6.966 1.00 1.11 C ATOM 1497 CG LYS A 123 9.859 3.956 -7.088 1.00 1.66 C ATOM 1498 CD LYS A 123 9.838 4.378 -8.549 1.00 2.03 C ATOM 1499 CE LYS A 123 9.667 5.878 -8.710 1.00 2.74 C ATOM 1500 NZ LYS A 123 9.663 6.278 -10.144 1.00 3.45 N ATOM 0 H LYS A 123 8.808 2.952 -4.225 1.00 0.76 H new ATOM 0 HA LYS A 123 10.215 0.840 -5.587 1.00 0.97 H new ATOM 0 HB2 LYS A 123 11.069 2.226 -7.411 1.00 1.11 H new ATOM 0 HB3 LYS A 123 9.347 1.934 -7.550 1.00 1.11 H new ATOM 0 HG2 LYS A 123 8.912 4.216 -6.615 1.00 1.66 H new ATOM 0 HG3 LYS A 123 10.640 4.501 -6.558 1.00 1.66 H new ATOM 0 HD2 LYS A 123 10.766 4.066 -9.029 1.00 2.03 H new ATOM 0 HD3 LYS A 123 9.025 3.864 -9.062 1.00 2.03 H new ATOM 0 HE2 LYS A 123 8.734 6.191 -8.242 1.00 2.74 H new ATOM 0 HE3 LYS A 123 10.473 6.395 -8.190 1.00 2.74 H new ATOM 0 HZ1 LYS A 123 9.544 7.309 -10.217 1.00 3.45 H new ATOM 0 HZ2 LYS A 123 10.564 6.001 -10.584 1.00 3.45 H new ATOM 0 HZ3 LYS A 123 8.878 5.804 -10.634 1.00 3.45 H new