USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 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 6 LYS NZ :NH3+ 160:sc= 0.974 (180deg=0) USER MOD Set 1.2: A 12 THR OG1 : rot 128:sc= 0.7 USER MOD Single : A 1 MET CE :methyl 180:sc=-0.000597 (180deg=-0.000589) USER MOD Single : A 1 MET N :NH3+ 158:sc= 1.05 (180deg=0.339) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot -69:sc= 0.5 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.00948 USER MOD Single : A 11 LYS NZ :NH3+ -136:sc= 0.823 (180deg=-1.26!) USER MOD Single : A 14 THR OG1 : rot -89:sc= 0.268 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.245 K(o=-0.24,f=-2.8!) USER MOD Single : A 27 LYS NZ :NH3+ 150:sc= 1.18 (180deg=1.08) USER MOD Single : A 29 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0338) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.57 K(o=0.57,f=-1) USER MOD Single : A 41 GLN : amide:sc= 0.0482 K(o=0.048,f=-0.92) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.57 K(o=0.57,f=-4.9!) USER MOD Single : A 55 THR OG1 : rot -51:sc= 1.13 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 80:sc= 0.193 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 79:sc= 1.21 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.132 K(o=0.13,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.181 -4.504 -3.417 1.00 0.78 N ATOM 2 CA MET A 1 12.885 -5.063 -2.078 1.00 0.70 C ATOM 3 C MET A 1 11.463 -5.461 -1.881 1.00 0.62 C ATOM 4 O MET A 1 10.539 -5.005 -2.554 1.00 0.68 O ATOM 5 CB MET A 1 13.219 -3.979 -1.040 1.00 0.75 C ATOM 6 CG MET A 1 12.387 -2.700 -1.160 1.00 0.79 C ATOM 7 SD MET A 1 13.021 -1.439 -0.014 1.00 1.10 S ATOM 8 CE MET A 1 11.383 -0.729 0.324 1.00 0.84 C ATOM 0 H1 MET A 1 14.043 -3.924 -3.368 1.00 0.78 H new ATOM 0 H2 MET A 1 13.324 -5.281 -4.094 1.00 0.78 H new ATOM 0 H3 MET A 1 12.384 -3.914 -3.731 1.00 0.78 H new ATOM 0 HA MET A 1 13.482 -5.969 -1.970 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.079 -4.395 -0.042 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.274 -3.720 -1.132 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.425 -2.326 -2.183 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.342 -2.914 -0.937 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.483 0.098 1.027 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.946 -0.364 -0.605 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.736 -1.494 0.754 1.00 0.84 H new ATOM 20 N GLN A 2 11.282 -6.463 -1.002 1.00 0.59 N ATOM 21 CA GLN A 2 10.068 -7.094 -0.588 1.00 0.56 C ATOM 22 C GLN A 2 9.272 -6.312 0.399 1.00 0.50 C ATOM 23 O GLN A 2 9.812 -5.779 1.366 1.00 0.60 O ATOM 24 CB GLN A 2 10.350 -8.453 0.074 1.00 0.71 C ATOM 25 CG GLN A 2 9.141 -9.299 0.479 1.00 1.15 C ATOM 26 CD GLN A 2 9.612 -10.688 0.880 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.395 -11.673 0.175 1.00 1.87 O ATOM 28 NE2 GLN A 2 10.303 -10.764 2.049 1.00 1.72 N ATOM 0 H GLN A 2 12.085 -6.877 -0.528 1.00 0.59 H new ATOM 0 HA GLN A 2 9.496 -7.189 -1.511 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.960 -9.042 -0.611 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.952 -8.276 0.965 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.614 -8.827 1.309 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.436 -9.367 -0.349 1.00 1.15 H new ATOM 0 HE21 GLN A 2 10.461 -9.923 2.604 1.00 1.72 H new ATOM 0 HE22 GLN A 2 10.663 -11.662 2.371 1.00 1.72 H new ATOM 37 N ILE A 3 7.989 -6.003 0.134 1.00 0.44 N ATOM 38 CA ILE A 3 7.015 -5.419 1.003 1.00 0.42 C ATOM 39 C ILE A 3 5.758 -6.220 1.017 1.00 0.40 C ATOM 40 O ILE A 3 5.501 -6.852 -0.007 1.00 0.50 O ATOM 41 CB ILE A 3 6.750 -3.950 0.860 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.874 -3.545 -0.338 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.077 -3.187 1.004 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.602 -2.042 -0.346 1.00 0.72 C ATOM 0 H ILE A 3 7.596 -6.183 -0.790 1.00 0.44 H new ATOM 0 HA ILE A 3 7.493 -5.467 1.981 1.00 0.42 H new ATOM 0 HB ILE A 3 6.098 -3.645 1.678 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.369 -3.832 -1.266 1.00 0.55 H new ATOM 0 HG13 ILE A 3 4.929 -4.087 -0.300 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.895 -2.117 0.901 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.508 -3.389 1.984 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.770 -3.513 0.228 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.981 -1.789 -1.205 1.00 0.72 H new ATOM 0 HD12 ILE A 3 5.085 -1.761 0.571 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.546 -1.502 -0.410 1.00 0.72 H new ATOM 56 N PHE A 4 4.936 -6.219 2.080 1.00 0.37 N ATOM 57 CA PHE A 4 3.729 -6.981 2.167 1.00 0.38 C ATOM 58 C PHE A 4 2.548 -6.082 2.302 1.00 0.39 C ATOM 59 O PHE A 4 2.452 -5.209 3.162 1.00 0.60 O ATOM 60 CB PHE A 4 3.838 -7.987 3.325 1.00 0.45 C ATOM 61 CG PHE A 4 5.029 -8.877 3.218 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.017 -9.861 2.258 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.048 -8.860 4.141 1.00 1.30 C ATOM 64 CE1 PHE A 4 5.950 -10.869 2.329 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.051 -9.800 4.150 1.00 1.40 C ATOM 66 CZ PHE A 4 6.941 -10.861 3.282 1.00 0.85 C ATOM 0 H PHE A 4 5.120 -5.663 2.915 1.00 0.37 H new ATOM 0 HA PHE A 4 3.585 -7.547 1.247 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.883 -7.442 4.268 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.936 -8.599 3.353 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.288 -9.843 1.462 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.061 -8.079 4.887 1.00 1.30 H new ATOM 0 HE1 PHE A 4 5.903 -11.684 1.622 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.896 -9.708 4.816 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.633 -11.688 3.349 1.00 0.85 H new ATOM 76 N VAL A 5 1.500 -6.287 1.485 1.00 0.35 N ATOM 77 CA VAL A 5 0.356 -5.435 1.590 1.00 0.35 C ATOM 78 C VAL A 5 -0.704 -6.360 2.082 1.00 0.35 C ATOM 79 O VAL A 5 -1.166 -7.256 1.378 1.00 0.46 O ATOM 80 CB VAL A 5 -0.056 -4.865 0.265 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.209 -3.903 0.595 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.146 -4.092 -0.305 1.00 0.56 C ATOM 0 H VAL A 5 1.442 -7.016 0.774 1.00 0.35 H new ATOM 0 HA VAL A 5 0.547 -4.576 2.233 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.363 -5.615 -0.464 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.571 -3.441 -0.323 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.021 -4.456 1.067 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.854 -3.129 1.275 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.878 -3.664 -1.271 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.423 -3.292 0.382 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.989 -4.771 -0.430 1.00 0.56 H new ATOM 92 N LYS A 6 -1.092 -6.107 3.345 1.00 0.36 N ATOM 93 CA LYS A 6 -2.073 -6.908 4.011 1.00 0.39 C ATOM 94 C LYS A 6 -3.443 -6.345 3.857 1.00 0.46 C ATOM 95 O LYS A 6 -3.704 -5.143 3.893 1.00 0.53 O ATOM 96 CB LYS A 6 -1.653 -7.085 5.479 1.00 0.54 C ATOM 97 CG LYS A 6 -0.764 -8.322 5.615 1.00 1.22 C ATOM 98 CD LYS A 6 -0.529 -8.876 7.021 1.00 1.37 C ATOM 99 CE LYS A 6 0.625 -9.879 7.082 1.00 1.93 C ATOM 100 NZ LYS A 6 0.339 -11.124 6.334 1.00 2.09 N ATOM 0 H LYS A 6 -0.723 -5.341 3.909 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.120 -7.894 3.548 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.117 -6.200 5.823 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.536 -7.188 6.110 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -1.200 -9.117 5.010 1.00 1.22 H new ATOM 0 HG3 LYS A 6 0.207 -8.087 5.180 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.322 -8.050 7.701 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.441 -9.358 7.373 1.00 1.37 H new ATOM 0 HE2 LYS A 6 1.525 -9.416 6.678 1.00 1.93 H new ATOM 0 HE3 LYS A 6 0.833 -10.125 8.123 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 1.232 -11.611 6.116 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.263 -11.745 6.911 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.153 -10.891 5.448 1.00 2.09 H new ATOM 114 N THR A 7 -4.387 -7.241 3.514 1.00 0.58 N ATOM 115 CA THR A 7 -5.797 -7.009 3.517 1.00 0.78 C ATOM 116 C THR A 7 -6.580 -7.564 4.656 1.00 0.94 C ATOM 117 O THR A 7 -6.146 -8.438 5.406 1.00 0.99 O ATOM 118 CB THR A 7 -6.400 -7.257 2.166 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.633 -8.646 1.979 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.413 -6.853 1.060 1.00 0.92 C ATOM 0 H THR A 7 -4.148 -8.187 3.216 1.00 0.58 H new ATOM 0 HA THR A 7 -5.887 -5.943 3.727 1.00 0.78 H new ATOM 0 HB THR A 7 -7.324 -6.681 2.114 1.00 0.90 H new ATOM 0 HG1 THR A 7 -5.775 -9.114 1.900 1.00 0.90 H new ATOM 0 HG21 THR A 7 -5.863 -7.038 0.085 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.175 -5.794 1.154 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.500 -7.440 1.155 1.00 0.92 H new ATOM 128 N LEU A 8 -7.783 -6.974 4.782 1.00 1.17 N ATOM 129 CA LEU A 8 -8.792 -7.501 5.648 1.00 1.39 C ATOM 130 C LEU A 8 -9.490 -8.662 5.028 1.00 1.44 C ATOM 131 O LEU A 8 -9.871 -9.622 5.695 1.00 1.60 O ATOM 132 CB LEU A 8 -9.897 -6.460 5.897 1.00 1.66 C ATOM 133 CG LEU A 8 -10.980 -6.761 6.946 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.425 -6.933 8.370 1.00 2.53 C ATOM 135 CD2 LEU A 8 -12.055 -5.663 7.004 1.00 2.43 C ATOM 0 H LEU A 8 -8.057 -6.128 4.282 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.278 -7.785 6.566 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.412 -5.527 6.183 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.400 -6.280 4.947 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.413 -7.704 6.613 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.245 -7.143 9.057 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -9.716 -7.761 8.387 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -9.920 -6.017 8.677 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.798 -5.920 7.759 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.590 -4.712 7.262 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.541 -5.578 6.032 1.00 2.43 H new ATOM 147 N THR A 9 -9.705 -8.651 3.700 1.00 1.41 N ATOM 148 CA THR A 9 -10.479 -9.476 2.824 1.00 1.51 C ATOM 149 C THR A 9 -9.973 -10.877 2.796 1.00 1.37 C ATOM 150 O THR A 9 -10.736 -11.778 3.144 1.00 1.62 O ATOM 151 CB THR A 9 -10.751 -8.934 1.452 1.00 1.65 C ATOM 152 OG1 THR A 9 -10.846 -7.520 1.512 1.00 1.89 O ATOM 153 CG2 THR A 9 -12.194 -9.371 1.148 1.00 2.08 C ATOM 0 H THR A 9 -9.247 -7.925 3.149 1.00 1.41 H new ATOM 0 HA THR A 9 -11.470 -9.473 3.279 1.00 1.51 H new ATOM 0 HB THR A 9 -9.986 -9.260 0.747 1.00 1.65 H new ATOM 0 HG1 THR A 9 -11.022 -7.166 0.615 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.481 -9.016 0.158 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.258 -10.459 1.176 1.00 2.08 H new ATOM 0 HG23 THR A 9 -12.867 -8.948 1.894 1.00 2.08 H new ATOM 161 N GLY A 10 -8.705 -11.138 2.430 1.00 1.18 N ATOM 162 CA GLY A 10 -8.006 -12.385 2.401 1.00 1.22 C ATOM 163 C GLY A 10 -6.517 -12.418 2.420 1.00 0.99 C ATOM 164 O GLY A 10 -5.897 -12.707 3.443 1.00 1.31 O ATOM 0 H GLY A 10 -8.100 -10.379 2.117 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -8.352 -12.967 3.255 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -8.328 -12.913 1.504 1.00 1.22 H new ATOM 168 N LYS A 11 -5.874 -12.173 1.264 1.00 0.73 N ATOM 169 CA LYS A 11 -4.490 -12.317 0.938 1.00 0.60 C ATOM 170 C LYS A 11 -3.583 -11.242 1.430 1.00 0.51 C ATOM 171 O LYS A 11 -4.023 -10.149 1.783 1.00 0.63 O ATOM 172 CB LYS A 11 -4.348 -12.532 -0.578 1.00 0.75 C ATOM 173 CG LYS A 11 -4.307 -11.225 -1.372 1.00 0.87 C ATOM 174 CD LYS A 11 -3.987 -11.558 -2.831 1.00 1.04 C ATOM 175 CE LYS A 11 -5.174 -12.285 -3.467 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.245 -12.131 -4.938 1.00 1.40 N ATOM 0 H LYS A 11 -6.397 -11.830 0.458 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.147 -13.194 1.487 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -3.437 -13.097 -0.774 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.182 -13.138 -0.932 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -5.264 -10.708 -1.302 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -3.552 -10.555 -0.961 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -3.770 -10.644 -3.383 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -3.095 -12.182 -2.884 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -5.112 -13.346 -3.224 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -6.098 -11.910 -3.026 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -6.227 -11.935 -5.220 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -4.635 -11.342 -5.234 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -4.923 -13.008 -5.395 1.00 1.40 H new ATOM 190 N THR A 12 -2.268 -11.522 1.394 1.00 0.49 N ATOM 191 CA THR A 12 -1.198 -10.593 1.584 1.00 0.48 C ATOM 192 C THR A 12 -0.506 -10.587 0.265 1.00 0.52 C ATOM 193 O THR A 12 -0.069 -11.580 -0.316 1.00 0.72 O ATOM 194 CB THR A 12 -0.261 -11.090 2.645 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.994 -11.250 3.851 1.00 0.77 O ATOM 196 CG2 THR A 12 0.940 -10.147 2.821 1.00 0.78 C ATOM 0 H THR A 12 -1.929 -12.468 1.219 1.00 0.49 H new ATOM 0 HA THR A 12 -1.542 -9.607 1.898 1.00 0.48 H new ATOM 0 HB THR A 12 0.155 -12.053 2.348 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.847 -12.152 4.206 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.598 -10.537 3.597 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.488 -10.077 1.882 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.586 -9.157 3.109 1.00 0.78 H new ATOM 204 N ILE A 13 -0.453 -9.391 -0.348 1.00 0.48 N ATOM 205 CA ILE A 13 0.080 -9.090 -1.641 1.00 0.55 C ATOM 206 C ILE A 13 1.522 -8.780 -1.427 1.00 0.51 C ATOM 207 O ILE A 13 1.830 -7.719 -0.887 1.00 0.56 O ATOM 208 CB ILE A 13 -0.551 -7.934 -2.358 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.078 -7.855 -2.197 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.197 -7.977 -3.854 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.640 -6.585 -2.836 1.00 1.55 C ATOM 0 H ILE A 13 -0.819 -8.555 0.108 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.115 -9.952 -2.279 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.141 -7.039 -1.891 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.540 -8.730 -2.655 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.336 -7.876 -1.138 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.662 -7.132 -4.362 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.885 -7.922 -3.974 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.563 -8.907 -4.288 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.722 -6.560 -2.705 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.196 -5.711 -2.360 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.403 -6.578 -3.900 1.00 1.55 H new ATOM 223 N THR A 14 2.407 -9.707 -1.836 1.00 0.55 N ATOM 224 CA THR A 14 3.820 -9.523 -1.709 1.00 0.54 C ATOM 225 C THR A 14 4.413 -8.713 -2.809 1.00 0.55 C ATOM 226 O THR A 14 4.716 -9.246 -3.876 1.00 0.72 O ATOM 227 CB THR A 14 4.715 -10.722 -1.602 1.00 0.67 C ATOM 228 OG1 THR A 14 4.202 -11.602 -0.613 1.00 1.08 O ATOM 229 CG2 THR A 14 6.127 -10.444 -1.059 1.00 1.03 C ATOM 0 H THR A 14 2.139 -10.595 -2.260 1.00 0.55 H new ATOM 0 HA THR A 14 3.811 -9.029 -0.737 1.00 0.54 H new ATOM 0 HB THR A 14 4.757 -11.098 -2.624 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.578 -11.367 0.261 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.692 -11.375 -1.021 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.636 -9.737 -1.714 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.055 -10.023 -0.056 1.00 1.03 H new ATOM 237 N LEU A 15 4.687 -7.410 -2.621 1.00 0.50 N ATOM 238 CA LEU A 15 5.256 -6.653 -3.693 1.00 0.55 C ATOM 239 C LEU A 15 6.743 -6.664 -3.780 1.00 0.52 C ATOM 240 O LEU A 15 7.502 -6.616 -2.812 1.00 0.58 O ATOM 241 CB LEU A 15 4.754 -5.203 -3.775 1.00 0.69 C ATOM 242 CG LEU A 15 3.245 -4.910 -3.846 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.847 -3.449 -3.577 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.704 -5.494 -5.162 1.00 1.55 C ATOM 0 H LEU A 15 4.522 -6.893 -1.757 1.00 0.50 H new ATOM 0 HA LEU A 15 4.885 -7.204 -4.557 1.00 0.55 H new ATOM 0 HB2 LEU A 15 5.145 -4.676 -2.905 1.00 0.69 H new ATOM 0 HB3 LEU A 15 5.213 -4.751 -4.654 1.00 0.69 H new ATOM 0 HG LEU A 15 2.757 -5.411 -3.010 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.764 -3.347 -3.651 1.00 1.38 H new ATOM 0 HD12 LEU A 15 3.171 -3.162 -2.577 1.00 1.38 H new ATOM 0 HD13 LEU A 15 3.323 -2.801 -4.313 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.634 -5.298 -5.234 1.00 1.55 H new ATOM 0 HD22 LEU A 15 3.216 -5.029 -6.004 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.878 -6.570 -5.181 1.00 1.55 H new ATOM 256 N GLU A 16 7.239 -6.439 -5.010 1.00 0.59 N ATOM 257 CA GLU A 16 8.598 -6.074 -5.269 1.00 0.63 C ATOM 258 C GLU A 16 8.487 -4.620 -5.568 1.00 0.65 C ATOM 259 O GLU A 16 7.886 -4.174 -6.545 1.00 0.81 O ATOM 260 CB GLU A 16 9.100 -6.888 -6.473 1.00 0.76 C ATOM 261 CG GLU A 16 10.532 -6.498 -6.844 1.00 1.41 C ATOM 262 CD GLU A 16 10.998 -7.189 -8.118 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.109 -7.416 -8.981 1.00 1.95 O ATOM 264 OE2 GLU A 16 12.201 -7.564 -8.122 1.00 1.92 O ATOM 0 H GLU A 16 6.673 -6.514 -5.855 1.00 0.59 H new ATOM 0 HA GLU A 16 9.302 -6.268 -4.459 1.00 0.63 H new ATOM 0 HB2 GLU A 16 9.059 -7.952 -6.239 1.00 0.76 H new ATOM 0 HB3 GLU A 16 8.442 -6.723 -7.327 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.591 -5.418 -6.975 1.00 1.41 H new ATOM 0 HG3 GLU A 16 11.202 -6.757 -6.025 1.00 1.41 H new ATOM 271 N VAL A 17 9.074 -3.762 -4.714 1.00 0.61 N ATOM 272 CA VAL A 17 9.170 -2.355 -4.951 1.00 0.63 C ATOM 273 C VAL A 17 10.604 -1.966 -5.049 1.00 0.65 C ATOM 274 O VAL A 17 11.473 -2.820 -4.871 1.00 0.76 O ATOM 275 CB VAL A 17 8.550 -1.512 -3.875 1.00 0.70 C ATOM 276 CG1 VAL A 17 7.016 -1.614 -3.919 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.986 -2.129 -2.536 1.00 0.92 C ATOM 0 H VAL A 17 9.494 -4.056 -3.832 1.00 0.61 H new ATOM 0 HA VAL A 17 8.623 -2.173 -5.876 1.00 0.63 H new ATOM 0 HB VAL A 17 8.854 -0.473 -4.002 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.587 -0.995 -3.131 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.656 -1.268 -4.888 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.716 -2.651 -3.770 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.561 -1.552 -1.714 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.633 -3.159 -2.478 1.00 0.92 H new ATOM 0 HG23 VAL A 17 10.074 -2.114 -2.466 1.00 0.92 H new ATOM 287 N GLU A 18 10.914 -0.687 -5.324 1.00 0.68 N ATOM 288 CA GLU A 18 12.143 -0.053 -4.962 1.00 0.74 C ATOM 289 C GLU A 18 11.747 1.013 -3.999 1.00 0.71 C ATOM 290 O GLU A 18 10.595 1.440 -4.068 1.00 0.74 O ATOM 291 CB GLU A 18 12.791 0.510 -6.239 1.00 0.88 C ATOM 292 CG GLU A 18 14.261 0.911 -6.103 1.00 1.16 C ATOM 293 CD GLU A 18 15.267 -0.227 -5.996 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.368 -1.045 -6.949 1.00 2.33 O ATOM 295 OE2 GLU A 18 15.984 -0.268 -4.961 1.00 2.35 O ATOM 0 H GLU A 18 10.277 -0.065 -5.823 1.00 0.68 H new ATOM 0 HA GLU A 18 12.877 -0.718 -4.507 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.706 -0.236 -7.029 1.00 0.88 H new ATOM 0 HB3 GLU A 18 12.222 1.382 -6.562 1.00 0.88 H new ATOM 0 HG2 GLU A 18 14.529 1.524 -6.964 1.00 1.16 H new ATOM 0 HG3 GLU A 18 14.363 1.541 -5.219 1.00 1.16 H new ATOM 302 N PRO A 19 12.491 1.571 -3.091 1.00 0.74 N ATOM 303 CA PRO A 19 11.935 2.459 -2.113 1.00 0.74 C ATOM 304 C PRO A 19 11.717 3.796 -2.733 1.00 0.70 C ATOM 305 O PRO A 19 11.071 4.665 -2.149 1.00 0.74 O ATOM 306 CB PRO A 19 12.866 2.457 -0.903 1.00 0.86 C ATOM 307 CG PRO A 19 14.133 1.771 -1.437 1.00 0.95 C ATOM 308 CD PRO A 19 13.648 0.857 -2.573 1.00 0.82 C ATOM 0 HA PRO A 19 10.954 2.140 -1.760 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.073 3.468 -0.552 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.435 1.910 -0.064 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.854 2.503 -1.801 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.630 1.197 -0.655 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.414 0.720 -3.337 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.381 -0.135 -2.208 1.00 0.82 H new ATOM 316 N SER A 20 12.200 4.060 -3.960 1.00 0.70 N ATOM 317 CA SER A 20 11.985 5.251 -4.723 1.00 0.74 C ATOM 318 C SER A 20 10.683 5.278 -5.446 1.00 0.71 C ATOM 319 O SER A 20 10.308 6.332 -5.957 1.00 0.80 O ATOM 320 CB SER A 20 13.229 5.452 -5.606 1.00 0.89 C ATOM 321 OG SER A 20 13.565 4.418 -6.518 1.00 1.45 O ATOM 0 H SER A 20 12.786 3.388 -4.456 1.00 0.70 H new ATOM 0 HA SER A 20 11.879 6.111 -4.062 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.090 6.370 -6.177 1.00 0.89 H new ATOM 0 HB3 SER A 20 14.084 5.611 -4.949 1.00 0.89 H new ATOM 0 HG SER A 20 14.370 4.670 -7.016 1.00 1.45 H new ATOM 327 N ASP A 21 10.003 4.118 -5.444 1.00 0.70 N ATOM 328 CA ASP A 21 8.673 4.023 -5.960 1.00 0.73 C ATOM 329 C ASP A 21 7.701 4.792 -5.132 1.00 0.64 C ATOM 330 O ASP A 21 7.798 4.870 -3.909 1.00 0.66 O ATOM 331 CB ASP A 21 8.168 2.574 -6.062 1.00 0.87 C ATOM 332 CG ASP A 21 8.728 1.948 -7.330 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.333 2.351 -8.457 1.00 1.50 O ATOM 334 OD2 ASP A 21 9.564 1.006 -7.282 1.00 1.69 O ATOM 0 H ASP A 21 10.377 3.241 -5.083 1.00 0.70 H new ATOM 0 HA ASP A 21 8.732 4.447 -6.962 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.482 2.003 -5.189 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.078 2.555 -6.081 1.00 0.87 H new ATOM 339 N THR A 22 6.708 5.459 -5.747 1.00 0.63 N ATOM 340 CA THR A 22 5.695 6.167 -5.027 1.00 0.58 C ATOM 341 C THR A 22 4.608 5.274 -4.536 1.00 0.53 C ATOM 342 O THR A 22 4.530 4.084 -4.838 1.00 0.58 O ATOM 343 CB THR A 22 5.087 7.362 -5.700 1.00 0.63 C ATOM 344 OG1 THR A 22 4.355 6.990 -6.860 1.00 0.70 O ATOM 345 CG2 THR A 22 6.170 8.346 -6.172 1.00 0.75 C ATOM 0 H THR A 22 6.607 5.508 -6.761 1.00 0.63 H new ATOM 0 HA THR A 22 6.268 6.567 -4.191 1.00 0.58 H new ATOM 0 HB THR A 22 4.434 7.822 -4.959 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.970 7.790 -7.275 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.698 9.201 -6.656 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.750 8.688 -5.315 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.831 7.847 -6.881 1.00 0.75 H new ATOM 353 N ILE A 23 3.696 5.769 -3.680 1.00 0.51 N ATOM 354 CA ILE A 23 2.477 5.180 -3.218 1.00 0.48 C ATOM 355 C ILE A 23 1.528 5.049 -4.359 1.00 0.48 C ATOM 356 O ILE A 23 0.728 4.115 -4.360 1.00 0.51 O ATOM 357 CB ILE A 23 1.970 6.004 -2.071 1.00 0.52 C ATOM 358 CG1 ILE A 23 2.925 6.021 -0.865 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.597 5.520 -1.576 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.405 4.643 -0.413 1.00 0.73 C ATOM 0 H ILE A 23 3.833 6.691 -3.265 1.00 0.51 H new ATOM 0 HA ILE A 23 2.619 4.167 -2.842 1.00 0.48 H new ATOM 0 HB ILE A 23 1.892 7.013 -2.475 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.794 6.630 -1.115 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.424 6.509 -0.029 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.269 6.145 -0.745 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.127 5.586 -2.388 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.674 4.485 -1.243 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.073 4.753 0.441 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.547 4.035 -0.127 1.00 0.73 H new ATOM 0 HD13 ILE A 23 3.938 4.157 -1.230 1.00 0.73 H new ATOM 372 N GLU A 24 1.598 5.867 -5.425 1.00 0.50 N ATOM 373 CA GLU A 24 0.805 5.724 -6.606 1.00 0.53 C ATOM 374 C GLU A 24 1.150 4.564 -7.475 1.00 0.50 C ATOM 375 O GLU A 24 0.323 3.889 -8.087 1.00 0.55 O ATOM 376 CB GLU A 24 0.740 7.030 -7.417 1.00 0.64 C ATOM 377 CG GLU A 24 -0.367 7.119 -8.470 1.00 0.95 C ATOM 378 CD GLU A 24 -0.376 8.459 -9.192 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.525 9.321 -9.015 1.00 1.56 O ATOM 380 OE2 GLU A 24 -1.387 8.694 -9.906 1.00 1.62 O ATOM 0 H GLU A 24 2.235 6.662 -5.465 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.191 5.496 -6.226 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.617 7.860 -6.721 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.699 7.171 -7.916 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.237 6.318 -9.198 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.333 6.961 -7.991 1.00 0.95 H new ATOM 387 N ASN A 25 2.451 4.227 -7.519 1.00 0.51 N ATOM 388 CA ASN A 25 3.043 3.058 -8.093 1.00 0.52 C ATOM 389 C ASN A 25 2.645 1.819 -7.365 1.00 0.47 C ATOM 390 O ASN A 25 2.358 0.780 -7.956 1.00 0.53 O ATOM 391 CB ASN A 25 4.566 3.099 -8.297 1.00 0.64 C ATOM 392 CG ASN A 25 4.939 3.897 -9.540 1.00 1.23 C ATOM 393 OD1 ASN A 25 4.099 4.114 -10.412 1.00 2.13 O ATOM 394 ND2 ASN A 25 6.260 4.218 -9.559 1.00 1.57 N ATOM 0 H ASN A 25 3.159 4.837 -7.110 1.00 0.51 H new ATOM 0 HA ASN A 25 2.630 3.041 -9.101 1.00 0.52 H new ATOM 0 HB2 ASN A 25 5.040 3.543 -7.422 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.950 2.083 -8.386 1.00 0.64 H new ATOM 0 HD21 ASN A 25 6.657 4.697 -10.367 1.00 1.57 H new ATOM 0 HD22 ASN A 25 6.854 3.980 -8.765 1.00 1.57 H new ATOM 401 N VAL A 26 2.650 1.873 -6.021 1.00 0.45 N ATOM 402 CA VAL A 26 2.182 0.822 -5.172 1.00 0.44 C ATOM 403 C VAL A 26 0.748 0.454 -5.348 1.00 0.40 C ATOM 404 O VAL A 26 0.362 -0.706 -5.478 1.00 0.44 O ATOM 405 CB VAL A 26 2.531 1.128 -3.745 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.982 0.066 -2.778 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.062 1.058 -3.620 1.00 0.62 C ATOM 0 H VAL A 26 2.994 2.683 -5.505 1.00 0.45 H new ATOM 0 HA VAL A 26 2.706 -0.081 -5.484 1.00 0.44 H new ATOM 0 HB VAL A 26 2.110 2.102 -3.496 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.258 0.327 -1.756 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.896 0.025 -2.861 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.403 -0.908 -3.030 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.354 1.276 -2.593 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.404 0.059 -3.890 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.515 1.790 -4.289 1.00 0.62 H new ATOM 417 N LYS A 27 -0.176 1.426 -5.438 1.00 0.40 N ATOM 418 CA LYS A 27 -1.538 1.202 -5.815 1.00 0.41 C ATOM 419 C LYS A 27 -1.693 0.768 -7.232 1.00 0.38 C ATOM 420 O LYS A 27 -2.569 -0.027 -7.569 1.00 0.42 O ATOM 421 CB LYS A 27 -2.423 2.454 -5.706 1.00 0.51 C ATOM 422 CG LYS A 27 -2.348 3.143 -4.342 1.00 0.76 C ATOM 423 CD LYS A 27 -3.262 4.366 -4.253 1.00 0.82 C ATOM 424 CE LYS A 27 -3.260 4.892 -2.817 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.106 6.107 -2.812 1.00 1.11 N ATOM 0 H LYS A 27 0.032 2.405 -5.241 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.848 0.428 -5.113 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.129 3.164 -6.479 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.458 2.175 -5.906 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.622 2.431 -3.563 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.319 3.447 -4.148 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.919 5.142 -4.938 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.275 4.100 -4.554 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.653 4.143 -2.129 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.246 5.124 -2.490 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -4.553 6.215 -1.879 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.518 6.941 -3.013 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.843 6.020 -3.541 1.00 1.11 H new ATOM 439 N ALA A 28 -0.882 1.270 -8.181 1.00 0.39 N ATOM 440 CA ALA A 28 -0.900 0.747 -9.513 1.00 0.39 C ATOM 441 C ALA A 28 -0.600 -0.701 -9.686 1.00 0.36 C ATOM 442 O ALA A 28 -0.937 -1.346 -10.678 1.00 0.42 O ATOM 443 CB ALA A 28 0.116 1.559 -10.335 1.00 0.51 C ATOM 0 H ALA A 28 -0.220 2.031 -8.029 1.00 0.39 H new ATOM 0 HA ALA A 28 -1.934 0.841 -9.844 1.00 0.39 H new ATOM 0 HB1 ALA A 28 0.132 1.190 -11.360 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.171 2.610 -10.332 1.00 0.51 H new ATOM 0 HB3 ALA A 28 1.108 1.453 -9.895 1.00 0.51 H new ATOM 449 N LYS A 29 0.143 -1.313 -8.747 1.00 0.39 N ATOM 450 CA LYS A 29 0.439 -2.711 -8.686 1.00 0.43 C ATOM 451 C LYS A 29 -0.684 -3.632 -8.356 1.00 0.44 C ATOM 452 O LYS A 29 -0.928 -4.616 -9.053 1.00 0.54 O ATOM 453 CB LYS A 29 1.689 -3.163 -7.912 1.00 0.54 C ATOM 454 CG LYS A 29 2.957 -2.374 -8.244 1.00 0.65 C ATOM 455 CD LYS A 29 4.193 -2.747 -7.424 1.00 1.08 C ATOM 456 CE LYS A 29 5.255 -1.650 -7.516 1.00 1.24 C ATOM 457 NZ LYS A 29 5.676 -1.349 -8.903 1.00 1.44 N ATOM 0 H LYS A 29 0.566 -0.794 -7.977 1.00 0.39 H new ATOM 0 HA LYS A 29 0.670 -2.812 -9.747 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.491 -3.076 -6.844 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.868 -4.218 -8.119 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.186 -2.514 -9.300 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.753 -1.313 -8.100 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.911 -2.901 -6.382 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.604 -3.689 -7.786 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.867 -0.741 -7.057 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.128 -1.951 -6.937 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.477 -0.686 -8.886 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 5.964 -2.229 -9.377 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 4.883 -0.921 -9.421 1.00 1.44 H new ATOM 471 N ILE A 30 -1.350 -3.375 -7.215 1.00 0.41 N ATOM 472 CA ILE A 30 -2.520 -3.900 -6.583 1.00 0.44 C ATOM 473 C ILE A 30 -3.608 -3.845 -7.599 1.00 0.45 C ATOM 474 O ILE A 30 -4.258 -4.873 -7.781 1.00 0.56 O ATOM 475 CB ILE A 30 -2.872 -3.168 -5.323 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.642 -3.287 -4.408 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.169 -3.561 -4.593 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.687 -2.396 -3.167 1.00 1.32 C ATOM 0 H ILE A 30 -0.975 -2.638 -6.618 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.351 -4.926 -6.257 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.112 -2.144 -5.608 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.540 -4.325 -4.091 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.751 -3.040 -4.985 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.286 -2.945 -3.702 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.021 -3.406 -5.256 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.120 -4.611 -4.304 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.781 -2.544 -2.580 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.756 -1.352 -3.471 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.557 -2.656 -2.564 1.00 1.32 H new ATOM 490 N GLN A 31 -3.741 -2.693 -8.278 1.00 0.41 N ATOM 491 CA GLN A 31 -4.699 -2.510 -9.324 1.00 0.48 C ATOM 492 C GLN A 31 -4.814 -3.496 -10.435 1.00 0.52 C ATOM 493 O GLN A 31 -5.921 -3.952 -10.716 1.00 0.66 O ATOM 494 CB GLN A 31 -4.352 -1.166 -9.988 1.00 0.52 C ATOM 495 CG GLN A 31 -5.494 -0.587 -10.824 1.00 0.70 C ATOM 496 CD GLN A 31 -4.992 0.542 -11.715 1.00 0.97 C ATOM 497 OE1 GLN A 31 -3.857 1.012 -11.780 1.00 1.70 O ATOM 498 NE2 GLN A 31 -5.999 1.168 -12.380 1.00 1.43 N ATOM 0 H GLN A 31 -3.169 -1.868 -8.096 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.652 -2.608 -8.805 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.077 -0.448 -9.215 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.477 -1.299 -10.625 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.936 -1.372 -11.438 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.280 -0.216 -10.167 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -6.947 0.794 -12.339 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -5.806 2.011 -12.920 1.00 1.43 H new ATOM 507 N ASP A 32 -3.751 -4.068 -11.027 1.00 0.50 N ATOM 508 CA ASP A 32 -3.718 -5.223 -11.869 1.00 0.60 C ATOM 509 C ASP A 32 -4.070 -6.502 -11.190 1.00 0.65 C ATOM 510 O ASP A 32 -4.791 -7.298 -11.788 1.00 0.81 O ATOM 511 CB ASP A 32 -2.367 -5.357 -12.592 1.00 0.67 C ATOM 512 CG ASP A 32 -1.881 -4.088 -13.278 1.00 0.91 C ATOM 513 OD1 ASP A 32 -2.718 -3.325 -13.830 1.00 1.51 O ATOM 514 OD2 ASP A 32 -0.638 -3.909 -13.379 1.00 1.55 O ATOM 0 H ASP A 32 -2.817 -3.678 -10.901 1.00 0.50 H new ATOM 0 HA ASP A 32 -4.507 -5.048 -12.601 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.614 -5.674 -11.870 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -2.447 -6.148 -13.337 1.00 0.67 H new ATOM 519 N LYS A 33 -3.547 -6.728 -9.972 1.00 0.62 N ATOM 520 CA LYS A 33 -3.616 -7.978 -9.280 1.00 0.73 C ATOM 521 C LYS A 33 -5.012 -8.248 -8.838 1.00 0.69 C ATOM 522 O LYS A 33 -5.611 -9.321 -8.856 1.00 0.83 O ATOM 523 CB LYS A 33 -2.548 -8.018 -8.175 1.00 0.85 C ATOM 524 CG LYS A 33 -1.119 -8.188 -8.693 1.00 1.31 C ATOM 525 CD LYS A 33 -0.218 -8.355 -7.467 1.00 1.71 C ATOM 526 CE LYS A 33 1.268 -8.173 -7.784 1.00 2.26 C ATOM 527 NZ LYS A 33 1.814 -8.944 -8.922 1.00 2.62 N ATOM 0 H LYS A 33 -3.054 -6.007 -9.446 1.00 0.62 H new ATOM 0 HA LYS A 33 -3.374 -8.809 -9.943 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.606 -7.097 -7.595 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.776 -8.838 -7.494 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -1.046 -9.057 -9.347 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.815 -7.321 -9.280 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.512 -7.632 -6.706 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.374 -9.346 -7.042 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.446 -7.115 -7.976 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.838 -8.435 -6.893 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.826 -8.732 -9.031 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.690 -9.961 -8.743 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.310 -8.682 -9.793 1.00 2.62 H new ATOM 541 N GLU A 34 -5.533 -7.189 -8.190 1.00 0.63 N ATOM 542 CA GLU A 34 -6.730 -7.291 -7.415 1.00 0.67 C ATOM 543 C GLU A 34 -7.810 -6.389 -7.903 1.00 0.69 C ATOM 544 O GLU A 34 -8.907 -6.470 -7.352 1.00 0.95 O ATOM 545 CB GLU A 34 -6.385 -6.741 -6.021 1.00 0.73 C ATOM 546 CG GLU A 34 -5.380 -7.576 -5.226 1.00 0.83 C ATOM 547 CD GLU A 34 -5.680 -9.068 -5.269 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.646 -9.541 -4.612 1.00 1.37 O ATOM 549 OE2 GLU A 34 -4.935 -9.795 -5.979 1.00 1.48 O ATOM 0 H GLU A 34 -5.121 -6.256 -8.204 1.00 0.63 H new ATOM 0 HA GLU A 34 -7.067 -8.327 -7.452 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -5.988 -5.732 -6.133 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.305 -6.659 -5.442 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.379 -7.401 -5.620 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.378 -7.241 -4.189 1.00 0.83 H new ATOM 556 N GLY A 35 -7.566 -5.694 -9.029 1.00 0.63 N ATOM 557 CA GLY A 35 -8.671 -4.948 -9.549 1.00 0.68 C ATOM 558 C GLY A 35 -9.113 -3.714 -8.841 1.00 0.76 C ATOM 559 O GLY A 35 -10.077 -3.057 -9.230 1.00 1.12 O ATOM 0 H GLY A 35 -6.686 -5.645 -9.543 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -8.425 -4.668 -10.573 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.527 -5.621 -9.600 1.00 0.68 H new ATOM 563 N ILE A 36 -8.458 -3.325 -7.733 1.00 0.70 N ATOM 564 CA ILE A 36 -8.852 -2.311 -6.805 1.00 0.76 C ATOM 565 C ILE A 36 -8.301 -1.062 -7.402 1.00 0.71 C ATOM 566 O ILE A 36 -7.079 -0.970 -7.512 1.00 0.73 O ATOM 567 CB ILE A 36 -8.425 -2.447 -5.373 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.639 -3.831 -4.739 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.179 -1.424 -4.504 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.743 -4.227 -3.565 1.00 1.16 C ATOM 0 H ILE A 36 -7.575 -3.760 -7.465 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.935 -2.356 -6.694 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.349 -2.276 -5.400 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.674 -3.888 -4.403 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.515 -4.580 -5.521 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.865 -1.527 -3.465 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.955 -0.416 -4.852 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.252 -1.604 -4.578 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.011 -5.227 -3.224 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.701 -4.219 -3.884 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -7.878 -3.517 -2.749 1.00 1.16 H new ATOM 582 N PRO A 37 -9.041 -0.077 -7.816 1.00 0.75 N ATOM 583 CA PRO A 37 -8.580 1.179 -8.332 1.00 0.79 C ATOM 584 C PRO A 37 -7.867 2.054 -7.360 1.00 0.75 C ATOM 585 O PRO A 37 -8.087 1.840 -6.169 1.00 0.75 O ATOM 586 CB PRO A 37 -9.836 1.833 -8.904 1.00 0.95 C ATOM 587 CG PRO A 37 -11.079 1.233 -8.230 1.00 1.02 C ATOM 588 CD PRO A 37 -10.495 -0.115 -7.776 1.00 0.85 C ATOM 0 HA PRO A 37 -7.802 1.016 -9.078 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -9.805 2.910 -8.740 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.882 1.676 -9.982 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -11.436 1.837 -7.396 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.915 1.117 -8.920 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -10.832 -0.342 -6.764 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.862 -0.913 -8.421 1.00 0.85 H new ATOM 596 N PRO A 38 -7.146 3.086 -7.688 1.00 0.81 N ATOM 597 CA PRO A 38 -6.360 3.777 -6.708 1.00 0.85 C ATOM 598 C PRO A 38 -7.164 4.709 -5.869 1.00 0.89 C ATOM 599 O PRO A 38 -6.703 5.209 -4.844 1.00 0.99 O ATOM 600 CB PRO A 38 -5.254 4.518 -7.455 1.00 1.01 C ATOM 601 CG PRO A 38 -5.091 3.597 -8.674 1.00 1.25 C ATOM 602 CD PRO A 38 -6.529 3.168 -9.003 1.00 0.98 C ATOM 0 HA PRO A 38 -5.942 3.054 -6.007 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.546 5.531 -7.734 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.338 4.600 -6.869 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -4.628 4.119 -9.511 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.460 2.738 -8.445 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.032 3.894 -9.642 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.557 2.211 -9.524 1.00 0.98 H new ATOM 610 N ASP A 39 -8.368 5.035 -6.371 1.00 0.96 N ATOM 611 CA ASP A 39 -9.310 5.841 -5.657 1.00 1.11 C ATOM 612 C ASP A 39 -9.891 5.216 -4.436 1.00 1.00 C ATOM 613 O ASP A 39 -10.225 5.838 -3.430 1.00 1.14 O ATOM 614 CB ASP A 39 -10.432 6.353 -6.577 1.00 1.39 C ATOM 615 CG ASP A 39 -9.971 7.225 -7.736 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.301 8.276 -7.549 1.00 2.25 O ATOM 617 OD2 ASP A 39 -10.126 6.789 -8.908 1.00 2.23 O ATOM 0 H ASP A 39 -8.694 4.734 -7.289 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.715 6.681 -5.299 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.970 5.495 -6.980 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -11.142 6.921 -5.976 1.00 1.39 H new ATOM 622 N GLN A 40 -9.959 3.872 -4.420 1.00 0.87 N ATOM 623 CA GLN A 40 -10.520 3.099 -3.356 1.00 0.84 C ATOM 624 C GLN A 40 -9.512 2.422 -2.492 1.00 0.67 C ATOM 625 O GLN A 40 -9.955 1.565 -1.729 1.00 0.80 O ATOM 626 CB GLN A 40 -11.469 2.032 -3.927 1.00 0.95 C ATOM 627 CG GLN A 40 -12.669 2.658 -4.641 1.00 1.32 C ATOM 628 CD GLN A 40 -13.649 1.606 -5.139 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.839 1.282 -6.311 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.474 1.117 -4.175 1.00 2.02 N ATOM 0 H GLN A 40 -9.606 3.298 -5.186 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.051 3.813 -2.726 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.923 1.396 -4.624 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.821 1.390 -3.120 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.182 3.338 -3.960 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.319 3.255 -5.483 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.329 1.377 -3.199 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.238 0.490 -4.427 1.00 2.02 H new ATOM 639 N GLN A 41 -8.269 2.931 -2.428 1.00 0.56 N ATOM 640 CA GLN A 41 -7.159 2.450 -1.665 1.00 0.51 C ATOM 641 C GLN A 41 -6.587 3.472 -0.744 1.00 0.49 C ATOM 642 O GLN A 41 -6.129 4.524 -1.184 1.00 0.65 O ATOM 643 CB GLN A 41 -5.994 1.961 -2.542 1.00 0.67 C ATOM 644 CG GLN A 41 -6.365 0.674 -3.279 1.00 0.69 C ATOM 645 CD GLN A 41 -5.251 0.129 -4.161 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.156 -0.144 -3.672 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.493 0.241 -5.495 1.00 0.61 N ATOM 0 H GLN A 41 -8.019 3.762 -2.965 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.587 1.625 -1.096 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.728 2.734 -3.263 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.115 1.788 -1.921 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.642 -0.086 -2.548 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.245 0.859 -3.894 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.430 0.471 -5.826 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.737 0.095 -6.164 1.00 0.61 H new ATOM 656 N ARG A 42 -6.635 3.148 0.561 1.00 0.47 N ATOM 657 CA ARG A 42 -5.973 3.844 1.621 1.00 0.55 C ATOM 658 C ARG A 42 -4.937 2.942 2.197 1.00 0.46 C ATOM 659 O ARG A 42 -5.258 1.825 2.597 1.00 0.52 O ATOM 660 CB ARG A 42 -6.866 4.213 2.817 1.00 0.73 C ATOM 661 CG ARG A 42 -8.004 5.198 2.546 1.00 1.04 C ATOM 662 CD ARG A 42 -8.791 5.257 3.857 1.00 1.28 C ATOM 663 NE ARG A 42 -10.136 5.895 3.919 1.00 1.69 N ATOM 664 CZ ARG A 42 -10.389 7.196 4.245 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.429 8.165 4.212 1.00 2.34 N ATOM 666 NH2 ARG A 42 -11.686 7.504 4.541 1.00 2.78 N ATOM 0 H ARG A 42 -7.171 2.348 0.897 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.599 4.761 1.165 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.298 3.295 3.215 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.232 4.632 3.599 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -7.620 6.180 2.271 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.632 4.859 1.722 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.909 4.231 4.205 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -8.161 5.770 4.584 1.00 1.28 H new ATOM 0 HE ARG A 42 -10.940 5.307 3.698 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -8.476 7.930 3.935 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -9.664 9.125 4.464 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -12.402 6.778 4.511 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -11.939 8.460 4.792 1.00 2.78 H new ATOM 680 N LEU A 43 -3.644 3.313 2.195 1.00 0.46 N ATOM 681 CA LEU A 43 -2.582 2.493 2.691 1.00 0.42 C ATOM 682 C LEU A 43 -2.105 2.973 4.019 1.00 0.43 C ATOM 683 O LEU A 43 -1.769 4.151 4.123 1.00 0.55 O ATOM 684 CB LEU A 43 -1.467 2.502 1.633 1.00 0.55 C ATOM 685 CG LEU A 43 -1.720 1.682 0.356 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.861 2.222 -0.799 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.354 0.211 0.614 1.00 1.12 C ATOM 0 H LEU A 43 -3.327 4.214 1.836 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.925 1.472 2.854 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.282 3.536 1.342 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.553 2.133 2.099 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.773 1.761 0.086 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -1.048 1.634 -1.698 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -1.118 3.264 -0.987 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.193 2.151 -0.532 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.532 -0.372 -0.289 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.302 0.141 0.889 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -1.968 -0.180 1.425 1.00 1.12 H new ATOM 699 N ILE A 44 -2.013 2.198 5.115 1.00 0.42 N ATOM 700 CA ILE A 44 -1.495 2.673 6.361 1.00 0.46 C ATOM 701 C ILE A 44 -0.263 1.949 6.787 1.00 0.42 C ATOM 702 O ILE A 44 -0.149 0.740 6.591 1.00 0.53 O ATOM 703 CB ILE A 44 -2.498 2.622 7.474 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.926 2.769 6.923 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.355 3.661 8.599 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.372 4.117 6.358 1.00 1.27 C ATOM 0 H ILE A 44 -2.305 1.221 5.136 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.244 3.716 6.169 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.296 1.648 7.921 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.052 2.025 6.136 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.616 2.505 7.725 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.144 3.510 9.336 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.383 3.546 9.079 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.437 4.664 8.180 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.404 4.044 6.014 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.302 4.878 7.135 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.729 4.392 5.522 1.00 1.27 H new ATOM 718 N PHE A 45 0.711 2.688 7.350 1.00 0.42 N ATOM 719 CA PHE A 45 1.921 2.154 7.891 1.00 0.46 C ATOM 720 C PHE A 45 2.328 3.127 8.943 1.00 0.68 C ATOM 721 O PHE A 45 2.328 4.345 8.764 1.00 1.50 O ATOM 722 CB PHE A 45 2.961 2.022 6.766 1.00 0.56 C ATOM 723 CG PHE A 45 4.305 1.570 7.223 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.721 0.291 7.508 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.164 2.617 7.461 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.940 0.066 8.103 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.411 2.387 7.992 1.00 1.33 C ATOM 728 CZ PHE A 45 6.807 1.112 8.318 1.00 1.02 C ATOM 0 H PHE A 45 0.651 3.703 7.431 1.00 0.42 H new ATOM 0 HA PHE A 45 1.812 1.157 8.319 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.587 1.318 6.023 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.065 2.986 6.268 1.00 0.56 H new ATOM 0 HD1 PHE A 45 4.084 -0.546 7.262 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.857 3.626 7.229 1.00 1.19 H new ATOM 0 HE1 PHE A 45 6.217 -0.934 8.402 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.085 3.215 8.154 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.786 0.934 8.737 1.00 1.02 H new ATOM 738 N ALA A 46 2.674 2.591 10.127 1.00 0.81 N ATOM 739 CA ALA A 46 3.099 3.363 11.253 1.00 0.96 C ATOM 740 C ALA A 46 2.058 4.255 11.840 1.00 0.97 C ATOM 741 O ALA A 46 2.474 5.224 12.474 1.00 1.21 O ATOM 742 CB ALA A 46 4.347 4.214 10.966 1.00 1.20 C ATOM 0 H ALA A 46 2.657 1.587 10.307 1.00 0.81 H new ATOM 0 HA ALA A 46 3.331 2.590 11.986 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.618 4.776 11.860 1.00 1.20 H new ATOM 0 HB2 ALA A 46 5.174 3.563 10.682 1.00 1.20 H new ATOM 0 HB3 ALA A 46 4.135 4.908 10.152 1.00 1.20 H new ATOM 748 N GLY A 47 0.768 3.958 11.605 1.00 0.99 N ATOM 749 CA GLY A 47 -0.454 4.591 11.996 1.00 1.10 C ATOM 750 C GLY A 47 -0.823 5.746 11.129 1.00 1.03 C ATOM 751 O GLY A 47 -1.898 6.313 11.311 1.00 1.30 O ATOM 0 H GLY A 47 0.555 3.132 11.045 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.259 3.857 11.973 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.364 4.933 13.027 1.00 1.10 H new ATOM 755 N LYS A 48 0.047 6.059 10.152 1.00 0.98 N ATOM 756 CA LYS A 48 -0.188 7.160 9.271 1.00 1.05 C ATOM 757 C LYS A 48 -0.715 6.736 7.943 1.00 0.84 C ATOM 758 O LYS A 48 -0.178 5.846 7.286 1.00 0.81 O ATOM 759 CB LYS A 48 1.163 7.854 9.030 1.00 1.42 C ATOM 760 CG LYS A 48 1.651 8.512 10.323 1.00 1.61 C ATOM 761 CD LYS A 48 2.264 9.899 10.115 1.00 1.87 C ATOM 762 CE LYS A 48 3.441 9.910 9.138 1.00 2.22 C ATOM 763 NZ LYS A 48 3.837 11.328 8.987 1.00 2.55 N ATOM 0 H LYS A 48 0.912 5.550 9.972 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.930 7.810 9.735 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.897 7.128 8.682 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.061 8.605 8.246 1.00 1.42 H new ATOM 0 HG2 LYS A 48 0.814 8.595 11.016 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.391 7.864 10.793 1.00 1.61 H new ATOM 0 HD2 LYS A 48 1.493 10.576 9.749 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.598 10.287 11.077 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.269 9.313 9.519 1.00 2.22 H new ATOM 0 HE3 LYS A 48 3.154 9.481 8.178 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 4.639 11.396 8.329 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 3.035 11.874 8.613 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 4.115 11.711 9.913 1.00 2.55 H new ATOM 777 N GLN A 49 -1.713 7.419 7.353 1.00 0.84 N ATOM 778 CA GLN A 49 -2.084 7.253 5.983 1.00 0.80 C ATOM 779 C GLN A 49 -1.116 7.781 4.980 1.00 0.72 C ATOM 780 O GLN A 49 -0.716 8.943 5.007 1.00 0.83 O ATOM 781 CB GLN A 49 -3.455 7.919 5.773 1.00 1.03 C ATOM 782 CG GLN A 49 -4.159 7.456 4.496 1.00 1.67 C ATOM 783 CD GLN A 49 -5.455 8.212 4.241 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.583 7.759 4.427 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.271 9.303 3.449 1.00 2.48 N ATOM 0 H GLN A 49 -2.280 8.109 7.846 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.105 6.178 5.805 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.092 7.703 6.631 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.325 9.001 5.737 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.490 7.591 3.646 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.372 6.389 4.568 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.332 9.672 3.300 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.072 9.751 3.004 1.00 2.48 H new ATOM 794 N LEU A 50 -0.696 6.954 4.006 1.00 0.69 N ATOM 795 CA LEU A 50 0.292 7.345 3.050 1.00 0.66 C ATOM 796 C LEU A 50 -0.254 8.153 1.922 1.00 0.72 C ATOM 797 O LEU A 50 -1.262 7.840 1.291 1.00 0.90 O ATOM 798 CB LEU A 50 1.015 6.136 2.433 1.00 0.65 C ATOM 799 CG LEU A 50 1.549 5.228 3.553 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.057 3.948 2.866 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.634 5.995 4.326 1.00 0.74 C ATOM 0 H LEU A 50 -1.046 6.004 3.881 1.00 0.69 H new ATOM 0 HA LEU A 50 0.986 7.956 3.627 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.331 5.578 1.794 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.837 6.474 1.802 1.00 0.65 H new ATOM 0 HG LEU A 50 0.795 4.946 4.288 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.450 3.263 3.617 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.235 3.470 2.334 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.847 4.203 2.160 1.00 0.77 H new ATOM 0 HD21 LEU A 50 3.025 5.366 5.126 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.443 6.264 3.647 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.204 6.901 4.754 1.00 0.74 H new ATOM 813 N GLU A 51 0.464 9.224 1.537 1.00 0.70 N ATOM 814 CA GLU A 51 0.118 9.972 0.370 1.00 0.76 C ATOM 815 C GLU A 51 0.630 9.522 -0.956 1.00 0.77 C ATOM 816 O GLU A 51 1.765 9.064 -1.071 1.00 1.23 O ATOM 817 CB GLU A 51 0.671 11.367 0.708 1.00 0.88 C ATOM 818 CG GLU A 51 -0.087 12.432 -0.087 1.00 1.35 C ATOM 819 CD GLU A 51 0.436 13.843 0.146 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.528 14.231 -0.348 1.00 1.94 O ATOM 821 OE2 GLU A 51 -0.168 14.652 0.899 1.00 1.89 O ATOM 0 H GLU A 51 1.284 9.571 2.035 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.955 9.879 0.203 1.00 0.76 H new ATOM 0 HB2 GLU A 51 0.572 11.558 1.776 1.00 0.88 H new ATOM 0 HB3 GLU A 51 1.734 11.413 0.473 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.021 12.198 -1.150 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -1.142 12.394 0.182 1.00 1.35 H new ATOM 828 N ASP A 52 -0.096 9.633 -2.084 1.00 0.66 N ATOM 829 CA ASP A 52 0.211 9.025 -3.341 1.00 0.65 C ATOM 830 C ASP A 52 1.401 9.432 -4.139 1.00 0.60 C ATOM 831 O ASP A 52 2.178 8.612 -4.627 1.00 0.62 O ATOM 832 CB ASP A 52 -0.991 9.312 -4.257 1.00 0.81 C ATOM 833 CG ASP A 52 -2.352 9.066 -3.621 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.793 9.846 -2.736 1.00 1.44 O ATOM 835 OD2 ASP A 52 -2.929 8.028 -4.043 1.00 1.56 O ATOM 0 H ASP A 52 -0.954 10.184 -2.118 1.00 0.66 H new ATOM 0 HA ASP A 52 0.439 8.000 -3.049 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -0.941 10.351 -4.584 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.906 8.692 -5.150 1.00 0.81 H new ATOM 840 N GLY A 53 1.641 10.752 -4.233 1.00 0.68 N ATOM 841 CA GLY A 53 2.842 11.294 -4.790 1.00 0.73 C ATOM 842 C GLY A 53 4.058 11.337 -3.930 1.00 0.72 C ATOM 843 O GLY A 53 5.058 11.899 -4.375 1.00 0.97 O ATOM 0 H GLY A 53 0.982 11.462 -3.913 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.085 10.718 -5.683 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.628 12.312 -5.116 1.00 0.73 H new ATOM 847 N ARG A 54 4.008 10.701 -2.746 1.00 0.64 N ATOM 848 CA ARG A 54 5.168 10.502 -1.933 1.00 0.63 C ATOM 849 C ARG A 54 5.666 9.106 -2.079 1.00 0.59 C ATOM 850 O ARG A 54 4.962 8.165 -2.444 1.00 0.62 O ATOM 851 CB ARG A 54 4.948 10.797 -0.440 1.00 0.69 C ATOM 852 CG ARG A 54 4.260 12.139 -0.184 1.00 0.82 C ATOM 853 CD ARG A 54 4.182 12.475 1.307 1.00 1.18 C ATOM 854 NE ARG A 54 3.349 13.708 1.382 1.00 1.50 N ATOM 855 CZ ARG A 54 3.138 14.494 2.478 1.00 2.00 C ATOM 856 NH1 ARG A 54 4.034 14.652 3.496 1.00 2.49 N ATOM 857 NH2 ARG A 54 2.015 15.269 2.452 1.00 2.48 N ATOM 0 H ARG A 54 3.150 10.319 -2.347 1.00 0.64 H new ATOM 0 HA ARG A 54 5.903 11.221 -2.294 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.347 9.999 -0.004 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.911 10.787 0.071 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.802 12.928 -0.704 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.254 12.115 -0.602 1.00 0.82 H new ATOM 0 HD2 ARG A 54 3.731 11.659 1.872 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.174 12.643 1.726 1.00 1.18 H new ATOM 0 HE ARG A 54 2.886 13.996 0.520 1.00 1.50 H new ATOM 0 HH11 ARG A 54 4.930 14.165 3.467 1.00 2.49 H new ATOM 0 HH12 ARG A 54 3.808 15.257 4.285 1.00 2.49 H new ATOM 0 HH21 ARG A 54 1.392 15.238 1.645 1.00 2.48 H new ATOM 0 HH22 ARG A 54 1.798 15.880 3.240 1.00 2.48 H new ATOM 871 N THR A 55 6.987 8.892 -1.941 1.00 0.63 N ATOM 872 CA THR A 55 7.690 7.653 -2.073 1.00 0.61 C ATOM 873 C THR A 55 7.593 6.860 -0.815 1.00 0.59 C ATOM 874 O THR A 55 7.170 7.339 0.236 1.00 0.64 O ATOM 875 CB THR A 55 9.093 7.672 -2.601 1.00 0.68 C ATOM 876 OG1 THR A 55 10.003 8.264 -1.686 1.00 0.75 O ATOM 877 CG2 THR A 55 9.068 8.563 -3.856 1.00 0.76 C ATOM 0 H THR A 55 7.620 9.659 -1.716 1.00 0.63 H new ATOM 0 HA THR A 55 7.159 7.167 -2.891 1.00 0.61 H new ATOM 0 HB THR A 55 9.417 6.649 -2.790 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.658 9.135 -1.398 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.068 8.614 -4.286 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.380 8.141 -4.588 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.738 9.566 -3.584 1.00 0.76 H new ATOM 885 N LEU A 56 8.035 5.589 -0.834 1.00 0.58 N ATOM 886 CA LEU A 56 8.263 4.740 0.293 1.00 0.59 C ATOM 887 C LEU A 56 9.413 5.249 1.092 1.00 0.64 C ATOM 888 O LEU A 56 9.407 5.282 2.322 1.00 0.70 O ATOM 889 CB LEU A 56 8.627 3.291 -0.070 1.00 0.60 C ATOM 890 CG LEU A 56 7.552 2.636 -0.953 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.042 1.411 -1.744 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.334 2.214 -0.113 1.00 1.03 C ATOM 0 H LEU A 56 8.250 5.118 -1.713 1.00 0.58 H new ATOM 0 HA LEU A 56 7.318 4.748 0.836 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.584 3.276 -0.591 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.752 2.708 0.843 1.00 0.60 H new ATOM 0 HG LEU A 56 7.282 3.405 -1.676 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.222 1.011 -2.340 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.859 1.706 -2.403 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.393 0.647 -1.051 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.588 1.753 -0.760 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.647 1.498 0.647 1.00 1.03 H new ATOM 0 HD23 LEU A 56 5.904 3.091 0.370 1.00 1.03 H new ATOM 904 N SER A 57 10.470 5.790 0.461 1.00 0.68 N ATOM 905 CA SER A 57 11.634 6.389 1.035 1.00 0.75 C ATOM 906 C SER A 57 11.350 7.561 1.912 1.00 0.76 C ATOM 907 O SER A 57 11.893 7.573 3.016 1.00 0.84 O ATOM 908 CB SER A 57 12.865 6.670 0.157 1.00 0.84 C ATOM 909 OG SER A 57 14.055 6.832 0.913 1.00 1.19 O ATOM 0 H SER A 57 10.510 5.808 -0.558 1.00 0.68 H new ATOM 0 HA SER A 57 11.952 5.534 1.632 1.00 0.75 H new ATOM 0 HB2 SER A 57 12.997 5.850 -0.548 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.688 7.571 -0.431 1.00 0.84 H new ATOM 0 HG SER A 57 14.806 7.007 0.308 1.00 1.19 H new ATOM 915 N ASP A 58 10.456 8.484 1.515 1.00 0.75 N ATOM 916 CA ASP A 58 10.073 9.659 2.235 1.00 0.78 C ATOM 917 C ASP A 58 9.469 9.307 3.551 1.00 0.77 C ATOM 918 O ASP A 58 9.520 9.984 4.576 1.00 0.86 O ATOM 919 CB ASP A 58 9.095 10.569 1.472 1.00 0.83 C ATOM 920 CG ASP A 58 9.720 11.084 0.184 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.759 11.796 0.150 1.00 1.90 O ATOM 922 OD2 ASP A 58 9.059 10.747 -0.835 1.00 1.86 O ATOM 0 H ASP A 58 9.965 8.402 0.625 1.00 0.75 H new ATOM 0 HA ASP A 58 10.999 10.217 2.374 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.183 10.017 1.243 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.808 11.410 2.103 1.00 0.83 H new ATOM 927 N TYR A 59 8.570 8.307 3.576 1.00 0.72 N ATOM 928 CA TYR A 59 7.938 7.844 4.772 1.00 0.73 C ATOM 929 C TYR A 59 8.761 6.958 5.641 1.00 0.76 C ATOM 930 O TYR A 59 8.443 6.534 6.751 1.00 0.89 O ATOM 931 CB TYR A 59 6.639 7.095 4.432 1.00 0.73 C ATOM 932 CG TYR A 59 5.568 8.122 4.297 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.014 8.803 5.355 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.094 8.386 3.034 1.00 0.67 C ATOM 935 CE1 TYR A 59 3.954 9.653 5.140 1.00 0.77 C ATOM 936 CE2 TYR A 59 3.973 9.149 2.811 1.00 0.70 C ATOM 937 CZ TYR A 59 3.414 9.802 3.884 1.00 0.74 C ATOM 938 OH TYR A 59 2.242 10.563 3.684 1.00 0.86 O ATOM 0 H TYR A 59 8.274 7.805 2.739 1.00 0.72 H new ATOM 0 HA TYR A 59 7.758 8.756 5.342 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.750 6.530 3.507 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.390 6.379 5.215 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.410 8.671 6.351 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.623 7.978 2.185 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.541 10.210 5.968 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.544 9.233 1.823 1.00 0.70 H new ATOM 0 HH TYR A 59 2.470 11.516 3.667 1.00 0.86 H new ATOM 948 N ASN A 60 9.948 6.587 5.125 1.00 0.74 N ATOM 949 CA ASN A 60 10.919 5.720 5.716 1.00 0.79 C ATOM 950 C ASN A 60 10.520 4.287 5.817 1.00 0.75 C ATOM 951 O ASN A 60 10.688 3.634 6.845 1.00 0.86 O ATOM 952 CB ASN A 60 11.563 6.242 7.011 1.00 0.95 C ATOM 953 CG ASN A 60 12.207 7.602 6.783 1.00 1.25 C ATOM 954 OD1 ASN A 60 11.525 8.617 6.914 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.513 7.581 6.403 1.00 1.83 N ATOM 0 H ASN A 60 10.252 6.926 4.212 1.00 0.74 H new ATOM 0 HA ASN A 60 11.713 5.743 4.969 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.808 6.319 7.793 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.313 5.533 7.361 1.00 0.95 H new ATOM 0 HD21 ASN A 60 14.000 8.455 6.202 1.00 1.83 H new ATOM 0 HD22 ASN A 60 14.005 6.692 6.319 1.00 1.83 H new ATOM 962 N ILE A 61 9.798 3.824 4.782 1.00 0.67 N ATOM 963 CA ILE A 61 9.336 2.481 4.616 1.00 0.65 C ATOM 964 C ILE A 61 10.367 1.611 3.982 1.00 0.66 C ATOM 965 O ILE A 61 10.823 1.836 2.862 1.00 0.75 O ATOM 966 CB ILE A 61 8.060 2.290 3.851 1.00 0.63 C ATOM 967 CG1 ILE A 61 6.993 3.197 4.488 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.596 0.823 3.839 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.742 3.533 3.678 1.00 0.82 C ATOM 0 H ILE A 61 9.519 4.429 4.010 1.00 0.67 H new ATOM 0 HA ILE A 61 9.130 2.194 5.647 1.00 0.65 H new ATOM 0 HB ILE A 61 8.224 2.559 2.808 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.670 2.726 5.417 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.475 4.137 4.758 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.669 0.739 3.272 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.362 0.203 3.374 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.428 0.486 4.862 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.091 4.180 4.266 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.030 4.046 2.760 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.212 2.614 3.429 1.00 0.82 H new ATOM 981 N GLN A 62 10.864 0.625 4.750 1.00 0.67 N ATOM 982 CA GLN A 62 11.933 -0.169 4.230 1.00 0.70 C ATOM 983 C GLN A 62 11.388 -1.488 3.802 1.00 0.62 C ATOM 984 O GLN A 62 10.176 -1.696 3.789 1.00 0.64 O ATOM 985 CB GLN A 62 12.952 -0.258 5.378 1.00 0.85 C ATOM 986 CG GLN A 62 13.463 1.137 5.743 1.00 1.27 C ATOM 987 CD GLN A 62 14.685 0.938 6.629 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.769 1.287 6.166 1.00 2.08 O ATOM 989 NE2 GLN A 62 14.536 0.482 7.902 1.00 2.16 N ATOM 0 H GLN A 62 10.544 0.384 5.688 1.00 0.67 H new ATOM 0 HA GLN A 62 12.417 0.247 3.346 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.490 -0.723 6.249 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.787 -0.893 5.084 1.00 0.85 H new ATOM 0 HG2 GLN A 62 13.723 1.701 4.847 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.694 1.706 6.266 1.00 1.27 H new ATOM 0 HE21 GLN A 62 13.614 0.204 8.240 1.00 2.16 H new ATOM 0 HE22 GLN A 62 15.346 0.418 8.519 1.00 2.16 H new ATOM 998 N LYS A 63 12.319 -2.376 3.411 1.00 0.64 N ATOM 999 CA LYS A 63 12.120 -3.762 3.120 1.00 0.62 C ATOM 1000 C LYS A 63 11.449 -4.529 4.207 1.00 0.59 C ATOM 1001 O LYS A 63 11.533 -4.310 5.414 1.00 0.66 O ATOM 1002 CB LYS A 63 13.509 -4.351 2.824 1.00 0.74 C ATOM 1003 CG LYS A 63 14.434 -4.671 4.000 1.00 0.89 C ATOM 1004 CD LYS A 63 15.716 -5.405 3.602 1.00 1.11 C ATOM 1005 CE LYS A 63 16.747 -5.369 4.732 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.980 -6.111 4.387 1.00 2.12 N ATOM 0 H LYS A 63 13.293 -2.099 3.289 1.00 0.64 H new ATOM 0 HA LYS A 63 11.441 -3.844 2.271 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.365 -5.270 2.257 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.033 -3.652 2.171 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.701 -3.741 4.502 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.889 -5.279 4.723 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.483 -6.440 3.352 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.137 -4.947 2.707 1.00 1.11 H new ATOM 0 HE2 LYS A 63 17.000 -4.333 4.958 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.309 -5.795 5.635 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 18.650 -6.060 5.181 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 17.745 -7.106 4.196 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 18.414 -5.689 3.541 1.00 2.12 H new ATOM 1020 N GLU A 64 10.656 -5.542 3.813 1.00 0.57 N ATOM 1021 CA GLU A 64 9.913 -6.377 4.706 1.00 0.58 C ATOM 1022 C GLU A 64 8.952 -5.779 5.675 1.00 0.56 C ATOM 1023 O GLU A 64 8.762 -6.266 6.789 1.00 0.70 O ATOM 1024 CB GLU A 64 10.863 -7.337 5.439 1.00 0.72 C ATOM 1025 CG GLU A 64 11.888 -8.001 4.519 1.00 0.96 C ATOM 1026 CD GLU A 64 12.488 -9.254 5.141 1.00 1.18 C ATOM 1027 OE1 GLU A 64 12.991 -9.140 6.291 1.00 1.71 O ATOM 1028 OE2 GLU A 64 12.459 -10.366 4.550 1.00 1.69 O ATOM 0 H GLU A 64 10.527 -5.789 2.832 1.00 0.57 H new ATOM 0 HA GLU A 64 9.234 -6.873 4.013 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.389 -6.789 6.220 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.275 -8.111 5.933 1.00 0.72 H new ATOM 0 HG2 GLU A 64 11.412 -8.259 3.573 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.684 -7.292 4.293 1.00 0.96 H new ATOM 1035 N SER A 65 8.335 -4.676 5.216 1.00 0.51 N ATOM 1036 CA SER A 65 7.417 -3.899 5.989 1.00 0.51 C ATOM 1037 C SER A 65 6.020 -4.184 5.557 1.00 0.43 C ATOM 1038 O SER A 65 5.844 -4.456 4.371 1.00 0.50 O ATOM 1039 CB SER A 65 7.644 -2.381 5.887 1.00 0.65 C ATOM 1040 OG SER A 65 8.955 -1.923 6.184 1.00 1.04 O ATOM 0 H SER A 65 8.480 -4.312 4.274 1.00 0.51 H new ATOM 0 HA SER A 65 7.588 -4.190 7.025 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.391 -2.064 4.875 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.946 -1.884 6.561 1.00 0.65 H new ATOM 0 HG SER A 65 9.537 -2.074 5.410 1.00 1.04 H new ATOM 1046 N THR A 66 5.041 -4.095 6.477 1.00 0.45 N ATOM 1047 CA THR A 66 3.685 -4.511 6.307 1.00 0.45 C ATOM 1048 C THR A 66 2.829 -3.309 6.092 1.00 0.43 C ATOM 1049 O THR A 66 2.639 -2.468 6.969 1.00 0.58 O ATOM 1050 CB THR A 66 3.023 -5.329 7.376 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.733 -6.530 7.641 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.641 -5.710 6.817 1.00 0.78 C ATOM 0 H THR A 66 5.212 -3.705 7.404 1.00 0.45 H new ATOM 0 HA THR A 66 3.767 -5.191 5.459 1.00 0.45 H new ATOM 0 HB THR A 66 2.978 -4.758 8.303 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.272 -7.034 8.344 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.104 -6.310 7.552 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.073 -4.805 6.603 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.766 -6.285 5.900 1.00 0.78 H new ATOM 1060 N LEU A 67 2.286 -3.177 4.869 1.00 0.38 N ATOM 1061 CA LEU A 67 1.350 -2.133 4.584 1.00 0.38 C ATOM 1062 C LEU A 67 -0.012 -2.663 4.872 1.00 0.37 C ATOM 1063 O LEU A 67 -0.298 -3.828 4.599 1.00 0.50 O ATOM 1064 CB LEU A 67 1.406 -1.694 3.111 1.00 0.46 C ATOM 1065 CG LEU A 67 2.767 -1.144 2.652 1.00 0.65 C ATOM 1066 CD1 LEU A 67 2.487 -0.313 1.389 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.349 -0.133 3.655 1.00 1.31 C ATOM 0 H LEU A 67 2.493 -3.790 4.080 1.00 0.38 H new ATOM 0 HA LEU A 67 1.593 -1.265 5.197 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.144 -2.545 2.483 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.647 -0.930 2.945 1.00 0.46 H new ATOM 0 HG LEU A 67 3.453 -1.981 2.523 1.00 0.65 H new ATOM 0 HD11 LEU A 67 3.421 0.106 1.015 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.043 -0.951 0.625 1.00 1.40 H new ATOM 0 HD13 LEU A 67 1.798 0.496 1.631 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.310 0.229 3.290 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.663 0.707 3.765 1.00 1.31 H new ATOM 0 HD23 LEU A 67 3.487 -0.618 4.622 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.914 -1.854 5.455 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.243 -2.314 5.715 1.00 0.37 C ATOM 1081 C HIS A 68 -3.161 -1.648 4.749 1.00 0.35 C ATOM 1082 O HIS A 68 -3.241 -0.425 4.649 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.710 -1.671 7.031 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.877 -2.100 8.203 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.596 -1.630 8.407 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.161 -2.861 9.294 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.168 -2.160 9.583 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.073 -2.944 10.140 1.00 1.51 N ATOM 0 H HIS A 68 -0.727 -0.894 5.743 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.252 -3.404 5.691 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.669 -0.586 6.937 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.752 -1.936 7.212 1.00 0.49 H new ATOM 0 HD1 HIS A 68 -0.072 -1.006 7.794 1.00 1.35 H new ATOM 0 HD2 HIS A 68 -3.113 -3.338 9.475 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.803 -1.962 10.013 1.00 1.41 H new ATOM 1096 N LEU A 69 -3.823 -2.465 3.908 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.732 -1.936 2.941 1.00 0.38 C ATOM 1098 C LEU A 69 -6.090 -1.810 3.542 1.00 0.41 C ATOM 1099 O LEU A 69 -6.706 -2.800 3.933 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.846 -2.807 1.677 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.497 -2.238 0.406 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -4.690 -1.050 -0.144 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.655 -3.294 -0.701 1.00 1.14 C ATOM 0 H LEU A 69 -3.730 -3.481 3.898 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.334 -0.965 2.646 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.838 -3.124 1.410 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -5.401 -3.704 1.951 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.492 -1.904 0.701 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.173 -0.667 -1.043 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -4.645 -0.262 0.607 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -3.679 -1.378 -0.387 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.120 -2.838 -1.575 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.675 -3.685 -0.974 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -6.283 -4.109 -0.340 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.560 -0.550 3.513 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.897 -0.265 3.935 1.00 0.56 C ATOM 1117 C VAL A 70 -8.641 -0.011 2.669 1.00 0.55 C ATOM 1118 O VAL A 70 -8.139 0.624 1.742 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.884 0.985 4.765 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.305 1.324 5.246 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.053 0.824 6.049 1.00 0.97 C ATOM 0 H VAL A 70 -6.024 0.261 3.202 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.340 -1.067 4.525 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.461 1.758 4.124 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.279 2.233 5.847 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.954 1.477 4.384 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.691 0.502 5.849 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.074 1.755 6.615 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.472 0.021 6.655 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.023 0.582 5.788 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.851 -0.583 2.540 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.628 -0.400 1.353 1.00 0.84 C ATOM 1133 C LEU A 71 -11.540 0.753 1.591 1.00 0.85 C ATOM 1134 O LEU A 71 -11.937 1.048 2.717 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.381 -1.677 0.942 1.00 1.26 C ATOM 1136 CG LEU A 71 -11.264 -2.108 -0.531 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -12.082 -1.356 -1.593 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.784 -2.251 -0.918 1.00 2.78 C ATOM 0 H LEU A 71 -10.289 -1.168 3.251 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.974 -0.185 0.508 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.024 -2.497 1.565 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.437 -1.538 1.172 1.00 1.26 H new ATOM 0 HG LEU A 71 -11.771 -3.073 -0.551 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -11.884 -1.785 -2.575 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -13.144 -1.446 -1.365 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.799 -0.303 -1.593 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -9.709 -2.556 -1.962 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -9.278 -1.295 -0.782 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -9.313 -3.003 -0.285 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.988 1.352 0.473 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.946 2.413 0.516 1.00 1.10 C ATOM 1152 C ARG A 72 -14.017 2.050 -0.453 1.00 1.35 C ATOM 1153 O ARG A 72 -13.802 1.179 -1.295 1.00 1.56 O ATOM 1154 CB ARG A 72 -12.136 3.654 0.101 1.00 1.34 C ATOM 1155 CG ARG A 72 -12.748 4.942 0.655 1.00 1.65 C ATOM 1156 CD ARG A 72 -11.725 6.071 0.505 1.00 1.99 C ATOM 1157 NE ARG A 72 -12.341 7.386 0.845 1.00 2.54 N ATOM 1158 CZ ARG A 72 -11.668 8.573 0.819 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -10.393 8.868 0.433 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -12.330 9.673 1.285 1.00 3.75 N ATOM 0 H ARG A 72 -11.684 1.099 -0.467 1.00 0.92 H new ATOM 0 HA ARG A 72 -13.428 2.594 1.477 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -11.111 3.555 0.458 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -12.090 3.712 -0.987 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -13.664 5.187 0.118 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -13.018 4.813 1.703 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -10.871 5.884 1.156 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -11.347 6.094 -0.517 1.00 1.99 H new ATOM 0 HE ARG A 72 -13.325 7.399 1.113 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -9.778 8.128 0.095 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -10.055 9.829 0.483 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -13.285 9.584 1.632 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -11.869 10.583 1.286 1.00 3.75 H new ATOM 1174 N LEU A 73 -15.115 2.823 -0.535 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.209 2.663 -1.441 1.00 1.93 C ATOM 1176 C LEU A 73 -16.079 3.732 -2.471 1.00 2.13 C ATOM 1177 O LEU A 73 -15.417 4.744 -2.250 1.00 2.57 O ATOM 1178 CB LEU A 73 -17.553 2.738 -0.696 1.00 2.23 C ATOM 1179 CG LEU A 73 -17.704 1.672 0.403 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -18.792 2.142 1.384 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -18.071 0.358 -0.304 1.00 3.14 C ATOM 0 H LEU A 73 -15.246 3.624 0.083 1.00 1.54 H new ATOM 0 HA LEU A 73 -16.186 1.683 -1.917 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -17.657 3.727 -0.249 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -18.365 2.626 -1.415 1.00 2.23 H new ATOM 0 HG LEU A 73 -16.792 1.518 0.980 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -18.916 1.400 2.173 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -18.498 3.094 1.825 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -19.734 2.265 0.850 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -18.190 -0.433 0.437 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -19.006 0.487 -0.850 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -17.278 0.086 -1.001 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.701 3.495 -3.639 1.00 2.32 N ATOM 1194 CA ARG A 74 -16.976 4.438 -4.678 1.00 2.55 C ATOM 1195 C ARG A 74 -17.959 5.456 -4.209 1.00 2.58 C ATOM 1196 O ARG A 74 -19.170 5.261 -4.294 1.00 3.08 O ATOM 1197 CB ARG A 74 -17.556 3.725 -5.913 1.00 3.29 C ATOM 1198 CG ARG A 74 -18.017 4.668 -7.025 1.00 4.01 C ATOM 1199 CD ARG A 74 -18.549 4.040 -8.315 1.00 4.67 C ATOM 1200 NE ARG A 74 -17.415 3.526 -9.133 1.00 5.36 N ATOM 1201 CZ ARG A 74 -17.477 2.678 -10.202 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -18.506 1.830 -10.493 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -16.496 2.617 -11.148 1.00 6.80 N ATOM 0 H ARG A 74 -17.040 2.562 -3.875 1.00 2.32 H new ATOM 0 HA ARG A 74 -16.039 4.927 -4.944 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -16.802 3.049 -6.315 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -18.400 3.111 -5.600 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -18.798 5.310 -6.618 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -17.178 5.313 -7.287 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -19.236 3.227 -8.078 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -19.114 4.779 -8.884 1.00 4.67 H new ATOM 0 HE ARG A 74 -16.484 3.844 -8.863 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -19.324 1.793 -9.884 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -18.457 1.234 -11.319 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -15.676 3.219 -11.072 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -16.582 1.969 -11.931 1.00 6.80 H new ATOM 1217 N GLY A 75 -17.500 6.609 -3.690 1.00 2.73 N ATOM 1218 CA GLY A 75 -18.232 7.591 -2.953 1.00 3.22 C ATOM 1219 C GLY A 75 -18.148 7.401 -1.478 1.00 3.16 C ATOM 1220 O GLY A 75 -18.973 6.731 -0.858 1.00 3.57 O ATOM 0 H GLY A 75 -16.522 6.877 -3.798 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -17.856 8.582 -3.207 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -19.278 7.560 -3.258 1.00 3.22 H new ATOM 1224 N GLY A 76 -17.282 8.178 -0.802 1.00 3.14 N ATOM 1225 CA GLY A 76 -17.007 8.082 0.598 1.00 3.37 C ATOM 1226 C GLY A 76 -15.560 8.283 1.026 1.00 3.48 C ATOM 1227 O GLY A 76 -15.084 9.401 0.693 1.00 3.87 O ATOM 1228 OXT GLY A 76 -14.894 7.466 1.716 1.00 3.70 O ATOM 0 H GLY A 76 -16.744 8.914 -1.259 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -17.621 8.819 1.117 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -17.330 7.099 0.942 1.00 3.37 H new TER 1232 GLY A 76