USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 55 THR OG1 : rot 125:sc= 0.68 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.604 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0.0434 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.0185 X(o=0.062,f=0.022) USER MOD Set 3.1: A 7 THR OG1 : rot 120:sc= 0.382 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.142 USER MOD Single : A 1 MET CE :methyl 179:sc= -0.364 (180deg=-0.365) USER MOD Single : A 1 MET N :NH3+ 165:sc= 1.29 (180deg=1.24) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 1.21 (180deg=1.18) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00146 USER MOD Single : A 27 LYS NZ :NH3+ -163:sc= 1.26 (180deg=1.08) USER MOD Single : A 29 LYS NZ :NH3+ -121:sc= 1.08 (180deg=-0.5) USER MOD Single : A 31 GLN : amide:sc= -1.2 X(o=-1.2,f=-1.6) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.134 K(o=-0.13,f=-0.65) USER MOD Single : A 41 GLN : amide:sc= 0.561 K(o=0.56,f=-3.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 70:sc= 0.0212 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 62 GLN : amide:sc= -0.0157 X(o=-0.016,f=-0.034) USER MOD Single : A 63 LYS NZ :NH3+ 162:sc= -0.0873 (180deg=-0.648) USER MOD Single : A 65 SER OG : rot 85:sc= 1.24 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -1.92 K(o=-1.9,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.233 2.244 -3.364 1.00 9.67 N ATOM 2 CA MET A 1 -13.131 2.716 -1.965 1.00 10.38 C ATOM 3 C MET A 1 -11.874 3.510 -1.877 1.00 9.62 C ATOM 4 O MET A 1 -11.020 3.372 -2.750 1.00 9.62 O ATOM 5 CB MET A 1 -13.167 1.644 -0.862 1.00 13.77 C ATOM 6 CG MET A 1 -11.970 0.698 -0.763 1.00 16.29 C ATOM 7 SD MET A 1 -12.071 -0.599 0.508 1.00 17.17 S ATOM 8 CE MET A 1 -10.456 -1.348 0.145 1.00 16.11 C ATOM 0 H1 MET A 1 -13.943 1.486 -3.424 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.518 3.034 -3.977 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.310 1.879 -3.676 1.00 9.67 H new ATOM 0 HA MET A 1 -14.032 3.295 -1.762 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.277 2.151 0.097 1.00 13.77 H new ATOM 0 HB3 MET A 1 -14.063 1.040 -1.008 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.832 0.218 -1.732 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.077 1.294 -0.573 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.279 -2.179 0.828 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.447 -1.714 -0.882 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.672 -0.601 0.271 1.00 16.11 H new ATOM 20 N GLN A 2 -11.638 4.240 -0.772 1.00 9.27 N ATOM 21 CA GLN A 2 -10.561 5.138 -0.490 1.00 9.07 C ATOM 22 C GLN A 2 -9.811 4.489 0.622 1.00 8.72 C ATOM 23 O GLN A 2 -10.413 4.302 1.678 1.00 8.22 O ATOM 24 CB GLN A 2 -11.038 6.524 -0.022 1.00 14.46 C ATOM 25 CG GLN A 2 -11.963 7.057 -1.118 1.00 17.01 C ATOM 26 CD GLN A 2 -12.332 8.487 -0.752 1.00 20.10 C ATOM 27 OE1 GLN A 2 -11.802 9.480 -1.248 1.00 21.89 O ATOM 28 NE2 GLN A 2 -13.274 8.612 0.221 1.00 19.49 N ATOM 0 H GLN A 2 -12.283 4.192 0.017 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.971 5.310 -1.390 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -11.565 6.452 0.930 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -10.192 7.194 0.132 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -11.466 7.026 -2.088 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -12.857 6.439 -1.198 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -13.705 7.780 0.623 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -13.549 9.538 0.548 1.00 19.49 H new ATOM 37 N ILE A 3 -8.518 4.218 0.371 1.00 5.87 N ATOM 38 CA ILE A 3 -7.547 3.888 1.368 1.00 5.07 C ATOM 39 C ILE A 3 -6.487 4.931 1.271 1.00 4.01 C ATOM 40 O ILE A 3 -6.419 5.649 0.275 1.00 4.61 O ATOM 41 CB ILE A 3 -6.917 2.527 1.324 1.00 6.55 C ATOM 42 CG1 ILE A 3 -6.033 2.354 0.078 1.00 4.72 C ATOM 43 CG2 ILE A 3 -8.019 1.460 1.439 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.869 1.364 0.059 1.00 10.83 C ATOM 0 H ILE A 3 -8.131 4.230 -0.573 1.00 5.87 H new ATOM 0 HA ILE A 3 -8.088 3.860 2.314 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.243 2.406 2.172 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.694 2.082 -0.745 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.619 3.335 -0.156 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.569 0.468 1.408 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.552 1.587 2.381 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.718 1.568 0.609 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.377 1.399 -0.913 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.153 1.629 0.837 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.245 0.357 0.239 1.00 10.83 H new ATOM 56 N PHE A 4 -5.653 5.058 2.319 1.00 4.55 N ATOM 57 CA PHE A 4 -4.733 6.143 2.466 1.00 4.68 C ATOM 58 C PHE A 4 -3.424 5.452 2.636 1.00 5.30 C ATOM 59 O PHE A 4 -3.345 4.686 3.595 1.00 5.58 O ATOM 60 CB PHE A 4 -5.143 6.917 3.731 1.00 4.83 C ATOM 61 CG PHE A 4 -6.442 7.629 3.567 1.00 7.97 C ATOM 62 CD1 PHE A 4 -6.745 8.464 2.518 1.00 6.69 C ATOM 63 CD2 PHE A 4 -7.438 7.272 4.445 1.00 8.34 C ATOM 64 CE1 PHE A 4 -8.048 8.818 2.261 1.00 9.10 C ATOM 65 CE2 PHE A 4 -8.732 7.708 4.279 1.00 10.61 C ATOM 66 CZ PHE A 4 -8.983 8.571 3.238 1.00 8.90 C ATOM 0 H PHE A 4 -5.618 4.387 3.086 1.00 4.55 H new ATOM 0 HA PHE A 4 -4.702 6.855 1.641 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -5.215 6.225 4.570 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -4.365 7.639 3.980 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -5.953 8.845 1.891 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -7.199 6.635 5.284 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -8.328 9.275 1.323 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -9.521 7.385 4.941 1.00 10.61 H new ATOM 0 HZ PHE A 4 -9.940 9.068 3.187 1.00 8.90 H new ATOM 76 N VAL A 5 -2.366 5.817 1.891 1.00 4.44 N ATOM 77 CA VAL A 5 -1.113 5.215 2.227 1.00 3.87 C ATOM 78 C VAL A 5 -0.199 6.279 2.731 1.00 4.93 C ATOM 79 O VAL A 5 0.327 7.003 1.887 1.00 6.84 O ATOM 80 CB VAL A 5 -0.641 4.446 1.029 1.00 2.99 C ATOM 81 CG1 VAL A 5 0.694 3.772 1.390 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.642 3.362 0.594 1.00 9.13 C ATOM 0 H VAL A 5 -2.367 6.477 1.114 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.173 4.490 3.038 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.533 5.143 0.198 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.059 3.205 0.533 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.425 4.534 1.659 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.545 3.098 2.234 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -1.252 2.835 -0.277 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.790 2.655 1.410 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -2.595 3.827 0.340 1.00 9.13 H new ATOM 92 N LYS A 6 0.229 6.379 4.002 1.00 6.04 N ATOM 93 CA LYS A 6 1.191 7.339 4.446 1.00 6.12 C ATOM 94 C LYS A 6 2.584 6.940 4.095 1.00 6.57 C ATOM 95 O LYS A 6 3.169 5.960 4.554 1.00 5.76 O ATOM 96 CB LYS A 6 1.011 7.379 5.973 1.00 7.45 C ATOM 97 CG LYS A 6 1.866 8.532 6.501 1.00 11.12 C ATOM 98 CD LYS A 6 1.776 8.606 8.027 1.00 14.54 C ATOM 99 CE LYS A 6 0.532 9.160 8.723 1.00 18.84 C ATOM 100 NZ LYS A 6 0.632 9.196 10.200 1.00 20.55 N ATOM 0 H LYS A 6 -0.107 5.769 4.747 1.00 6.04 H new ATOM 0 HA LYS A 6 1.038 8.308 3.972 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.037 7.527 6.233 1.00 7.45 H new ATOM 0 HB3 LYS A 6 1.320 6.435 6.421 1.00 7.45 H new ATOM 0 HG2 LYS A 6 2.904 8.393 6.198 1.00 11.12 H new ATOM 0 HG3 LYS A 6 1.530 9.472 6.064 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.927 7.594 8.404 1.00 14.54 H new ATOM 0 HD3 LYS A 6 2.623 9.203 8.367 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.343 10.169 8.357 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.329 8.553 8.442 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.247 9.583 10.598 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.781 8.232 10.561 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.433 9.798 10.479 1.00 20.55 H new ATOM 114 N THR A 7 3.293 7.831 3.380 1.00 7.41 N ATOM 115 CA THR A 7 4.699 7.700 3.151 1.00 7.48 C ATOM 116 C THR A 7 5.612 7.885 4.314 1.00 8.75 C ATOM 117 O THR A 7 5.200 8.412 5.346 1.00 8.58 O ATOM 118 CB THR A 7 5.228 8.510 2.005 1.00 9.61 C ATOM 119 OG1 THR A 7 5.257 9.912 2.228 1.00 11.78 O ATOM 120 CG2 THR A 7 4.329 8.198 0.797 1.00 9.17 C ATOM 0 H THR A 7 2.881 8.660 2.952 1.00 7.41 H new ATOM 0 HA THR A 7 4.723 6.639 2.903 1.00 7.48 H new ATOM 0 HB THR A 7 6.271 8.232 1.851 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.180 10.235 2.159 1.00 11.78 H new ATOM 0 HG21 THR A 7 4.673 8.765 -0.068 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.376 7.132 0.574 1.00 9.17 H new ATOM 0 HG23 THR A 7 3.300 8.476 1.028 1.00 9.17 H new ATOM 128 N LEU A 8 6.890 7.472 4.243 1.00 9.84 N ATOM 129 CA LEU A 8 7.832 7.780 5.274 1.00 14.15 C ATOM 130 C LEU A 8 8.153 9.222 5.468 1.00 17.37 C ATOM 131 O LEU A 8 8.462 9.617 6.592 1.00 17.01 O ATOM 132 CB LEU A 8 9.086 6.971 4.902 1.00 16.63 C ATOM 133 CG LEU A 8 10.239 6.999 5.919 1.00 18.88 C ATOM 134 CD1 LEU A 8 9.708 6.552 7.291 1.00 18.59 C ATOM 135 CD2 LEU A 8 11.521 6.254 5.508 1.00 19.31 C ATOM 0 H LEU A 8 7.271 6.925 3.471 1.00 9.84 H new ATOM 0 HA LEU A 8 7.400 7.517 6.240 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.791 5.933 4.748 1.00 16.63 H new ATOM 0 HB3 LEU A 8 9.462 7.341 3.948 1.00 16.63 H new ATOM 0 HG LEU A 8 10.581 8.033 5.966 1.00 18.88 H new ATOM 0 HD11 LEU A 8 10.520 6.569 8.018 1.00 18.59 H new ATOM 0 HD12 LEU A 8 8.917 7.230 7.614 1.00 18.59 H new ATOM 0 HD13 LEU A 8 9.310 5.540 7.215 1.00 18.59 H new ATOM 0 HD21 LEU A 8 12.263 6.342 6.301 1.00 19.31 H new ATOM 0 HD22 LEU A 8 11.292 5.202 5.340 1.00 19.31 H new ATOM 0 HD23 LEU A 8 11.917 6.690 4.591 1.00 19.31 H new ATOM 147 N THR A 9 7.897 10.107 4.489 1.00 18.33 N ATOM 148 CA THR A 9 8.149 11.513 4.558 1.00 19.24 C ATOM 149 C THR A 9 7.009 12.355 5.019 1.00 19.48 C ATOM 150 O THR A 9 7.213 13.502 5.415 1.00 23.14 O ATOM 151 CB THR A 9 8.704 12.059 3.276 1.00 18.97 C ATOM 152 OG1 THR A 9 7.933 11.572 2.187 1.00 20.24 O ATOM 153 CG2 THR A 9 10.043 11.392 2.921 1.00 19.70 C ATOM 0 H THR A 9 7.490 9.824 3.597 1.00 18.33 H new ATOM 0 HA THR A 9 8.903 11.585 5.342 1.00 19.24 H new ATOM 0 HB THR A 9 8.744 13.140 3.411 1.00 18.97 H new ATOM 0 HG1 THR A 9 8.292 11.928 1.347 1.00 20.24 H new ATOM 0 HG21 THR A 9 10.421 11.808 1.987 1.00 19.70 H new ATOM 0 HG22 THR A 9 10.764 11.576 3.718 1.00 19.70 H new ATOM 0 HG23 THR A 9 9.895 10.318 2.806 1.00 19.70 H new ATOM 161 N GLY A 10 5.763 11.857 4.930 1.00 19.43 N ATOM 162 CA GLY A 10 4.588 12.509 5.418 1.00 18.74 C ATOM 163 C GLY A 10 3.656 13.053 4.390 1.00 17.62 C ATOM 164 O GLY A 10 2.980 14.064 4.570 1.00 19.74 O ATOM 0 H GLY A 10 5.566 10.955 4.496 1.00 19.43 H new ATOM 0 HA2 GLY A 10 4.037 11.802 6.038 1.00 18.74 H new ATOM 0 HA3 GLY A 10 4.897 13.329 6.067 1.00 18.74 H new ATOM 168 N LYS A 11 3.587 12.318 3.266 1.00 13.56 N ATOM 169 CA LYS A 11 2.567 12.411 2.268 1.00 11.91 C ATOM 170 C LYS A 11 1.565 11.324 2.454 1.00 10.18 C ATOM 171 O LYS A 11 1.893 10.149 2.615 1.00 9.10 O ATOM 172 CB LYS A 11 3.247 12.357 0.890 1.00 13.43 C ATOM 173 CG LYS A 11 2.243 12.618 -0.235 1.00 16.69 C ATOM 174 CD LYS A 11 2.973 12.814 -1.566 1.00 17.92 C ATOM 175 CE LYS A 11 2.154 13.316 -2.756 1.00 20.81 C ATOM 176 NZ LYS A 11 2.986 13.852 -3.857 1.00 21.93 N ATOM 0 H LYS A 11 4.289 11.614 3.040 1.00 13.56 H new ATOM 0 HA LYS A 11 2.020 13.350 2.351 1.00 11.91 H new ATOM 0 HB2 LYS A 11 4.046 13.097 0.847 1.00 13.43 H new ATOM 0 HB3 LYS A 11 3.710 11.380 0.748 1.00 13.43 H new ATOM 0 HG2 LYS A 11 1.549 11.781 -0.313 1.00 16.69 H new ATOM 0 HG3 LYS A 11 1.650 13.503 -0.004 1.00 16.69 H new ATOM 0 HD2 LYS A 11 3.790 13.516 -1.401 1.00 17.92 H new ATOM 0 HD3 LYS A 11 3.423 11.861 -1.846 1.00 17.92 H new ATOM 0 HE2 LYS A 11 1.542 12.498 -3.137 1.00 20.81 H new ATOM 0 HE3 LYS A 11 1.470 14.094 -2.415 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 2.370 14.206 -4.617 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 3.576 14.630 -3.499 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 3.597 13.097 -4.230 1.00 21.93 H new ATOM 190 N THR A 12 0.262 11.655 2.488 1.00 9.63 N ATOM 191 CA THR A 12 -0.818 10.721 2.412 1.00 9.85 C ATOM 192 C THR A 12 -1.153 10.615 0.964 1.00 11.66 C ATOM 193 O THR A 12 -1.521 11.589 0.309 1.00 12.33 O ATOM 194 CB THR A 12 -2.082 11.137 3.106 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.814 11.358 4.483 1.00 10.91 O ATOM 196 CG2 THR A 12 -3.191 10.074 3.051 1.00 9.63 C ATOM 0 H THR A 12 -0.054 12.621 2.573 1.00 9.63 H new ATOM 0 HA THR A 12 -0.485 9.804 2.899 1.00 9.85 H new ATOM 0 HB THR A 12 -2.423 12.033 2.587 1.00 10.85 H new ATOM 0 HG1 THR A 12 -2.638 11.631 4.937 1.00 10.91 H new ATOM 0 HG21 THR A 12 -4.074 10.443 3.572 1.00 9.63 H new ATOM 0 HG22 THR A 12 -3.444 9.865 2.011 1.00 9.63 H new ATOM 0 HG23 THR A 12 -2.842 9.159 3.530 1.00 9.63 H new ATOM 204 N ILE A 13 -1.025 9.377 0.452 1.00 10.42 N ATOM 205 CA ILE A 13 -1.407 8.943 -0.856 1.00 11.84 C ATOM 206 C ILE A 13 -2.843 8.544 -0.871 1.00 10.55 C ATOM 207 O ILE A 13 -3.235 7.538 -0.282 1.00 11.92 O ATOM 208 CB ILE A 13 -0.481 7.979 -1.537 1.00 14.86 C ATOM 209 CG1 ILE A 13 0.991 8.348 -1.292 1.00 14.87 C ATOM 210 CG2 ILE A 13 -0.718 8.021 -3.057 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.015 7.366 -1.860 1.00 16.46 C ATOM 0 H ILE A 13 -0.620 8.618 1.000 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.294 9.813 -1.502 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.684 6.989 -1.130 1.00 14.86 H new ATOM 0 HG12 ILE A 13 1.178 9.332 -1.723 1.00 14.87 H new ATOM 0 HG13 ILE A 13 1.153 8.434 -0.218 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -0.044 7.320 -3.550 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.750 7.744 -3.272 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -0.528 9.028 -3.427 1.00 17.08 H new ATOM 0 HD11 ILE A 13 3.021 7.718 -1.633 1.00 16.46 H new ATOM 0 HD12 ILE A 13 1.864 6.384 -1.412 1.00 16.46 H new ATOM 0 HD13 ILE A 13 1.891 7.295 -2.941 1.00 16.46 H new ATOM 223 N THR A 14 -3.715 9.390 -1.447 1.00 9.39 N ATOM 224 CA THR A 14 -5.087 8.994 -1.518 1.00 9.63 C ATOM 225 C THR A 14 -5.275 8.147 -2.729 1.00 11.20 C ATOM 226 O THR A 14 -5.227 8.637 -3.857 1.00 11.63 O ATOM 227 CB THR A 14 -6.009 10.174 -1.420 1.00 10.38 C ATOM 228 OG1 THR A 14 -5.834 10.991 -0.272 1.00 16.30 O ATOM 229 CG2 THR A 14 -7.444 9.648 -1.248 1.00 11.66 C ATOM 0 H THR A 14 -3.489 10.302 -1.845 1.00 9.39 H new ATOM 0 HA THR A 14 -5.357 8.383 -0.657 1.00 9.63 H new ATOM 0 HB THR A 14 -5.804 10.755 -2.319 1.00 10.38 H new ATOM 0 HG1 THR A 14 -6.475 11.732 -0.297 1.00 16.30 H new ATOM 0 HG21 THR A 14 -8.133 10.489 -1.174 1.00 11.66 H new ATOM 0 HG22 THR A 14 -7.712 9.034 -2.108 1.00 11.66 H new ATOM 0 HG23 THR A 14 -7.505 9.048 -0.340 1.00 11.66 H new ATOM 237 N LEU A 15 -5.451 6.825 -2.557 1.00 8.29 N ATOM 238 CA LEU A 15 -5.617 5.895 -3.631 1.00 9.03 C ATOM 239 C LEU A 15 -7.014 5.379 -3.647 1.00 8.59 C ATOM 240 O LEU A 15 -7.544 5.010 -2.600 1.00 7.79 O ATOM 241 CB LEU A 15 -4.663 4.693 -3.524 1.00 11.08 C ATOM 242 CG LEU A 15 -3.164 4.916 -3.786 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.420 3.575 -3.669 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.894 5.651 -5.110 1.00 15.88 C ATOM 0 H LEU A 15 -5.479 6.387 -1.636 1.00 8.29 H new ATOM 0 HA LEU A 15 -5.388 6.437 -4.549 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.765 4.278 -2.521 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -5.011 3.931 -4.222 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.772 5.587 -3.022 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.357 3.731 -3.854 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.558 3.169 -2.667 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.817 2.873 -4.403 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.820 5.780 -5.242 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -3.293 5.066 -5.939 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -3.377 6.628 -5.089 1.00 15.88 H new ATOM 256 N GLU A 16 -7.559 5.242 -4.869 1.00 11.04 N ATOM 257 CA GLU A 16 -8.848 4.639 -5.009 1.00 11.50 C ATOM 258 C GLU A 16 -8.610 3.205 -5.338 1.00 10.13 C ATOM 259 O GLU A 16 -7.841 2.814 -6.216 1.00 9.83 O ATOM 260 CB GLU A 16 -9.807 5.245 -6.048 1.00 17.22 C ATOM 261 CG GLU A 16 -10.068 6.730 -5.785 1.00 23.33 C ATOM 262 CD GLU A 16 -11.292 7.374 -6.419 1.00 26.99 C ATOM 263 OE1 GLU A 16 -12.427 7.188 -5.903 1.00 28.86 O ATOM 264 OE2 GLU A 16 -11.088 8.267 -7.285 1.00 28.90 O ATOM 0 H GLU A 16 -7.121 5.540 -5.740 1.00 11.04 H new ATOM 0 HA GLU A 16 -9.365 4.812 -4.065 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -9.386 5.121 -7.046 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -10.752 4.702 -6.031 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -10.142 6.868 -4.706 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -9.191 7.285 -6.118 1.00 23.33 H new ATOM 271 N VAL A 17 -9.258 2.304 -4.580 1.00 8.99 N ATOM 272 CA VAL A 17 -8.957 0.917 -4.752 1.00 8.85 C ATOM 273 C VAL A 17 -10.237 0.155 -4.742 1.00 8.04 C ATOM 274 O VAL A 17 -11.203 0.533 -4.079 1.00 8.99 O ATOM 275 CB VAL A 17 -7.960 0.311 -3.808 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.611 1.048 -3.867 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.501 0.282 -2.368 1.00 10.54 C ATOM 0 H VAL A 17 -9.963 2.521 -3.875 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.443 0.847 -5.711 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.794 -0.718 -4.128 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.912 0.584 -3.171 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.209 0.990 -4.878 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.755 2.093 -3.593 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.756 -0.163 -1.708 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.716 1.299 -2.040 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.415 -0.311 -2.335 1.00 10.54 H new ATOM 287 N GLU A 18 -10.248 -1.030 -5.377 1.00 7.29 N ATOM 288 CA GLU A 18 -11.347 -1.940 -5.459 1.00 7.08 C ATOM 289 C GLU A 18 -11.062 -3.013 -4.465 1.00 6.45 C ATOM 290 O GLU A 18 -9.945 -3.513 -4.584 1.00 5.28 O ATOM 291 CB GLU A 18 -11.629 -2.474 -6.873 1.00 10.28 C ATOM 292 CG GLU A 18 -12.035 -1.344 -7.823 1.00 12.65 C ATOM 293 CD GLU A 18 -13.547 -1.195 -7.738 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.284 -2.197 -7.940 1.00 14.33 O ATOM 295 OE2 GLU A 18 -14.098 -0.114 -7.397 1.00 18.17 O ATOM 0 H GLU A 18 -9.425 -1.377 -5.870 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.278 -1.424 -5.225 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.741 -2.975 -7.259 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.423 -3.220 -6.831 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.542 -0.413 -7.544 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -11.729 -1.573 -8.844 1.00 12.65 H new ATOM 302 N PRO A 19 -11.915 -3.416 -3.570 1.00 7.24 N ATOM 303 CA PRO A 19 -11.527 -4.276 -2.491 1.00 7.07 C ATOM 304 C PRO A 19 -11.004 -5.605 -2.914 1.00 6.65 C ATOM 305 O PRO A 19 -10.333 -6.222 -2.088 1.00 6.37 O ATOM 306 CB PRO A 19 -12.764 -4.356 -1.599 1.00 7.61 C ATOM 307 CG PRO A 19 -13.559 -3.072 -1.885 1.00 8.16 C ATOM 308 CD PRO A 19 -13.260 -2.892 -3.382 1.00 7.49 C ATOM 0 HA PRO A 19 -10.667 -3.870 -1.958 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.355 -5.243 -1.827 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.486 -4.420 -0.547 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.624 -3.190 -1.685 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -13.214 -2.228 -1.288 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.982 -3.432 -3.995 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.317 -1.843 -3.671 1.00 7.49 H new ATOM 316 N SER A 20 -11.185 -6.106 -4.149 1.00 6.80 N ATOM 317 CA SER A 20 -10.846 -7.444 -4.526 1.00 6.28 C ATOM 318 C SER A 20 -9.483 -7.492 -5.126 1.00 8.45 C ATOM 319 O SER A 20 -9.017 -8.582 -5.456 1.00 7.26 O ATOM 320 CB SER A 20 -11.834 -7.960 -5.585 1.00 8.57 C ATOM 321 OG SER A 20 -11.961 -7.093 -6.702 1.00 11.13 O ATOM 0 H SER A 20 -11.582 -5.560 -4.913 1.00 6.80 H new ATOM 0 HA SER A 20 -10.884 -8.060 -3.627 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.507 -8.941 -5.930 1.00 8.57 H new ATOM 0 HB3 SER A 20 -12.813 -8.094 -5.124 1.00 8.57 H new ATOM 0 HG SER A 20 -12.599 -7.474 -7.341 1.00 11.13 H new ATOM 327 N ASP A 21 -8.797 -6.349 -5.307 1.00 7.50 N ATOM 328 CA ASP A 21 -7.455 -6.264 -5.792 1.00 7.70 C ATOM 329 C ASP A 21 -6.385 -6.597 -4.810 1.00 7.08 C ATOM 330 O ASP A 21 -6.443 -6.489 -3.586 1.00 8.11 O ATOM 331 CB ASP A 21 -7.231 -4.870 -6.402 1.00 11.00 C ATOM 332 CG ASP A 21 -7.915 -4.827 -7.761 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.858 -5.874 -8.460 1.00 18.03 O ATOM 334 OD2 ASP A 21 -8.252 -3.730 -8.280 1.00 14.36 O ATOM 0 H ASP A 21 -9.202 -5.435 -5.104 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.361 -7.045 -6.546 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.638 -4.099 -5.748 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.165 -4.668 -6.507 1.00 11.00 H new ATOM 339 N THR A 22 -5.256 -7.056 -5.379 1.00 5.37 N ATOM 340 CA THR A 22 -4.022 -7.509 -4.817 1.00 6.01 C ATOM 341 C THR A 22 -3.202 -6.362 -4.336 1.00 8.01 C ATOM 342 O THR A 22 -3.262 -5.201 -4.738 1.00 8.11 O ATOM 343 CB THR A 22 -3.120 -8.285 -5.730 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.117 -7.653 -7.002 1.00 10.22 O ATOM 345 CG2 THR A 22 -3.690 -9.712 -5.783 1.00 9.65 C ATOM 0 H THR A 22 -5.210 -7.116 -6.396 1.00 5.37 H new ATOM 0 HA THR A 22 -4.360 -8.175 -4.023 1.00 6.01 H new ATOM 0 HB THR A 22 -2.086 -8.322 -5.388 1.00 8.92 H new ATOM 0 HG1 THR A 22 -2.530 -8.147 -7.612 1.00 10.22 H new ATOM 0 HG21 THR A 22 -3.071 -10.327 -6.437 1.00 9.65 H new ATOM 0 HG22 THR A 22 -3.695 -10.139 -4.780 1.00 9.65 H new ATOM 0 HG23 THR A 22 -4.709 -9.683 -6.170 1.00 9.65 H new ATOM 353 N ILE A 23 -2.198 -6.625 -3.481 1.00 8.32 N ATOM 354 CA ILE A 23 -1.269 -5.701 -2.908 1.00 9.92 C ATOM 355 C ILE A 23 -0.285 -5.189 -3.903 1.00 10.01 C ATOM 356 O ILE A 23 -0.010 -3.993 -3.994 1.00 8.71 O ATOM 357 CB ILE A 23 -0.760 -6.274 -1.619 1.00 10.78 C ATOM 358 CG1 ILE A 23 -1.965 -6.302 -0.663 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.467 -5.524 -1.075 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.215 -4.957 0.016 1.00 12.30 C ATOM 0 H ILE A 23 -2.022 -7.577 -3.161 1.00 8.32 H new ATOM 0 HA ILE A 23 -1.748 -4.765 -2.622 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.375 -7.284 -1.756 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -2.856 -6.595 -1.218 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -1.800 -7.063 0.099 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.790 -5.984 -0.141 1.00 10.90 H new ATOM 0 HG22 ILE A 23 1.276 -5.574 -1.803 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.206 -4.481 -0.894 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.077 -5.038 0.678 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -1.337 -4.674 0.597 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -2.410 -4.198 -0.741 1.00 12.30 H new ATOM 372 N GLU A 24 0.102 -6.061 -4.851 1.00 9.54 N ATOM 373 CA GLU A 24 0.853 -5.752 -6.028 1.00 11.81 C ATOM 374 C GLU A 24 0.243 -4.651 -6.825 1.00 11.14 C ATOM 375 O GLU A 24 0.892 -3.700 -7.258 1.00 10.62 O ATOM 376 CB GLU A 24 1.053 -7.008 -6.892 1.00 19.24 C ATOM 377 CG GLU A 24 1.700 -6.824 -8.267 1.00 27.76 C ATOM 378 CD GLU A 24 2.069 -8.158 -8.898 1.00 32.92 C ATOM 379 OE1 GLU A 24 2.750 -8.906 -8.146 1.00 36.51 O ATOM 380 OE2 GLU A 24 1.704 -8.546 -10.040 1.00 34.80 O ATOM 0 H GLU A 24 -0.127 -7.053 -4.789 1.00 9.54 H new ATOM 0 HA GLU A 24 1.828 -5.396 -5.696 1.00 11.81 H new ATOM 0 HB2 GLU A 24 1.662 -7.713 -6.325 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.079 -7.474 -7.038 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.014 -6.288 -8.923 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.594 -6.208 -8.169 1.00 27.76 H new ATOM 387 N ASN A 25 -1.091 -4.684 -6.993 1.00 9.43 N ATOM 388 CA ASN A 25 -1.820 -3.598 -7.571 1.00 10.96 C ATOM 389 C ASN A 25 -1.953 -2.362 -6.749 1.00 9.68 C ATOM 390 O ASN A 25 -2.239 -1.337 -7.365 1.00 9.33 O ATOM 391 CB ASN A 25 -3.197 -3.957 -8.155 1.00 16.78 C ATOM 392 CG ASN A 25 -3.042 -4.572 -9.539 1.00 22.31 C ATOM 393 OD1 ASN A 25 -2.748 -3.912 -10.534 1.00 25.66 O ATOM 394 ND2 ASN A 25 -3.474 -5.853 -9.687 1.00 24.70 N ATOM 0 H ASN A 25 -1.673 -5.477 -6.723 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.143 -3.365 -8.393 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.708 -4.657 -7.494 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.818 -3.063 -8.215 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -3.552 -6.260 -10.619 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.720 -6.406 -8.866 1.00 24.70 H new ATOM 401 N VAL A 26 -1.853 -2.268 -5.412 1.00 6.52 N ATOM 402 CA VAL A 26 -1.720 -1.047 -4.678 1.00 5.53 C ATOM 403 C VAL A 26 -0.440 -0.327 -4.926 1.00 4.42 C ATOM 404 O VAL A 26 -0.342 0.887 -5.102 1.00 3.40 O ATOM 405 CB VAL A 26 -1.950 -1.269 -3.212 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.963 0.052 -2.426 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.346 -1.898 -3.070 1.00 8.12 C ATOM 0 H VAL A 26 -1.866 -3.090 -4.809 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.501 -0.388 -5.057 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.150 -1.897 -2.820 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.132 -0.155 -1.369 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -1.005 0.557 -2.548 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.761 0.692 -2.803 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.558 -2.078 -2.016 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.094 -1.220 -3.480 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.376 -2.843 -3.613 1.00 8.12 H new ATOM 417 N LYS A 27 0.633 -1.138 -4.938 1.00 2.64 N ATOM 418 CA LYS A 27 1.994 -0.760 -5.160 1.00 4.14 C ATOM 419 C LYS A 27 2.142 -0.127 -6.501 1.00 5.58 C ATOM 420 O LYS A 27 2.815 0.882 -6.705 1.00 4.11 O ATOM 421 CB LYS A 27 2.863 -2.026 -5.083 1.00 3.97 C ATOM 422 CG LYS A 27 3.048 -2.574 -3.666 1.00 7.45 C ATOM 423 CD LYS A 27 4.161 -3.623 -3.690 1.00 9.02 C ATOM 424 CE LYS A 27 4.419 -4.179 -2.288 1.00 12.90 C ATOM 425 NZ LYS A 27 5.389 -5.293 -2.373 1.00 15.47 N ATOM 0 H LYS A 27 0.539 -2.141 -4.779 1.00 2.64 H new ATOM 0 HA LYS A 27 2.306 -0.039 -4.405 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.413 -2.800 -5.704 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.843 -1.807 -5.507 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.303 -1.767 -2.979 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.119 -3.016 -3.307 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.886 -4.435 -4.363 1.00 9.02 H new ATOM 0 HD3 LYS A 27 5.076 -3.179 -4.083 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.806 -3.394 -1.639 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.486 -4.527 -1.845 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.352 -5.853 -1.497 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 5.150 -5.900 -3.183 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 6.348 -4.910 -2.499 1.00 15.47 H new ATOM 439 N ALA A 28 1.450 -0.630 -7.539 1.00 6.61 N ATOM 440 CA ALA A 28 1.505 -0.053 -8.846 1.00 7.74 C ATOM 441 C ALA A 28 0.953 1.312 -9.073 1.00 9.17 C ATOM 442 O ALA A 28 1.432 2.021 -9.956 1.00 11.45 O ATOM 443 CB ALA A 28 0.901 -1.086 -9.812 1.00 7.68 C ATOM 0 H ALA A 28 0.844 -1.448 -7.470 1.00 6.61 H new ATOM 0 HA ALA A 28 2.560 0.156 -9.022 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.921 -0.690 -10.827 1.00 7.68 H new ATOM 0 HB2 ALA A 28 1.483 -2.007 -9.770 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.129 -1.295 -9.524 1.00 7.68 H new ATOM 449 N LYS A 29 0.006 1.710 -8.204 1.00 8.96 N ATOM 450 CA LYS A 29 -0.605 2.999 -8.102 1.00 7.90 C ATOM 451 C LYS A 29 0.326 3.980 -7.476 1.00 6.92 C ATOM 452 O LYS A 29 0.368 5.173 -7.769 1.00 6.87 O ATOM 453 CB LYS A 29 -1.923 2.793 -7.339 1.00 10.28 C ATOM 454 CG LYS A 29 -2.947 1.973 -8.127 1.00 14.94 C ATOM 455 CD LYS A 29 -4.267 1.778 -7.378 1.00 19.69 C ATOM 456 CE LYS A 29 -5.228 0.913 -8.197 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.718 -0.475 -8.268 1.00 24.98 N ATOM 0 H LYS A 29 -0.366 1.065 -7.507 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.829 3.434 -9.076 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.715 2.292 -6.393 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.352 3.765 -7.097 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -3.146 2.468 -9.078 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.521 0.997 -8.359 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -4.078 1.307 -6.413 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -4.723 2.747 -7.176 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -6.218 0.923 -7.742 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.334 1.323 -9.201 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -4.574 -0.742 -9.263 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -3.814 -0.539 -7.758 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -5.407 -1.121 -7.833 1.00 24.98 H new ATOM 471 N ILE A 30 1.177 3.530 -6.536 1.00 4.57 N ATOM 472 CA ILE A 30 2.172 4.374 -5.951 1.00 5.58 C ATOM 473 C ILE A 30 3.294 4.589 -6.907 1.00 7.26 C ATOM 474 O ILE A 30 3.853 5.680 -7.004 1.00 9.46 O ATOM 475 CB ILE A 30 2.593 3.984 -4.565 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.414 3.599 -3.655 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.559 4.981 -3.903 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.847 2.695 -2.502 1.00 2.00 C ATOM 0 H ILE A 30 1.175 2.574 -6.179 1.00 4.57 H new ATOM 0 HA ILE A 30 1.707 5.344 -5.776 1.00 5.58 H new ATOM 0 HB ILE A 30 3.174 3.072 -4.701 1.00 5.36 H new ATOM 0 HG12 ILE A 30 0.957 4.503 -3.254 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.652 3.091 -4.246 1.00 2.94 H new ATOM 0 HG21 ILE A 30 3.817 4.629 -2.904 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.465 5.063 -4.504 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.081 5.958 -3.832 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.981 2.450 -1.887 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.280 1.778 -2.902 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.589 3.212 -1.894 1.00 2.00 H new ATOM 490 N GLN A 31 3.747 3.567 -7.655 1.00 7.06 N ATOM 491 CA GLN A 31 4.509 3.650 -8.862 1.00 8.67 C ATOM 492 C GLN A 31 3.940 4.562 -9.893 1.00 10.90 C ATOM 493 O GLN A 31 4.702 5.343 -10.461 1.00 9.63 O ATOM 494 CB GLN A 31 4.830 2.265 -9.449 1.00 9.12 C ATOM 495 CG GLN A 31 5.991 2.170 -10.440 1.00 10.76 C ATOM 496 CD GLN A 31 5.795 2.922 -11.748 1.00 13.78 C ATOM 497 OE1 GLN A 31 6.411 3.948 -12.032 1.00 14.48 O ATOM 498 NE2 GLN A 31 4.793 2.490 -12.560 1.00 14.76 N ATOM 0 H GLN A 31 3.563 2.599 -7.390 1.00 7.06 H new ATOM 0 HA GLN A 31 5.449 4.111 -8.556 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.039 1.589 -8.620 1.00 9.12 H new ATOM 0 HB3 GLN A 31 3.933 1.894 -9.945 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.892 2.546 -9.955 1.00 10.76 H new ATOM 0 HG3 GLN A 31 6.167 1.119 -10.668 1.00 10.76 H new ATOM 0 HE21 GLN A 31 4.280 1.640 -12.328 1.00 14.76 H new ATOM 0 HE22 GLN A 31 4.555 3.016 -13.401 1.00 14.76 H new ATOM 507 N ASP A 32 2.644 4.501 -10.250 1.00 10.93 N ATOM 508 CA ASP A 32 2.007 5.380 -11.181 1.00 14.01 C ATOM 509 C ASP A 32 1.915 6.798 -10.734 1.00 14.04 C ATOM 510 O ASP A 32 2.257 7.738 -11.451 1.00 13.39 O ATOM 511 CB ASP A 32 0.620 4.752 -11.400 1.00 18.01 C ATOM 512 CG ASP A 32 -0.009 5.182 -12.717 1.00 24.33 C ATOM 513 OD1 ASP A 32 0.340 4.606 -13.783 1.00 26.29 O ATOM 514 OD2 ASP A 32 -0.937 6.026 -12.600 1.00 25.17 O ATOM 0 H ASP A 32 2.008 3.801 -9.868 1.00 10.93 H new ATOM 0 HA ASP A 32 2.593 5.460 -12.096 1.00 14.01 H new ATOM 0 HB2 ASP A 32 0.709 3.666 -11.380 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -0.037 5.033 -10.577 1.00 18.01 H new ATOM 519 N LYS A 33 1.564 7.044 -9.459 1.00 14.22 N ATOM 520 CA LYS A 33 1.478 8.357 -8.901 1.00 14.00 C ATOM 521 C LYS A 33 2.823 8.957 -8.679 1.00 12.37 C ATOM 522 O LYS A 33 3.215 9.918 -9.339 1.00 12.17 O ATOM 523 CB LYS A 33 0.609 8.258 -7.635 1.00 18.62 C ATOM 524 CG LYS A 33 -0.869 8.015 -7.945 1.00 24.00 C ATOM 525 CD LYS A 33 -1.650 9.168 -8.580 1.00 27.61 C ATOM 526 CE LYS A 33 -3.095 8.778 -8.898 1.00 27.64 C ATOM 527 NZ LYS A 33 -3.952 9.962 -9.130 1.00 30.06 N ATOM 0 H LYS A 33 1.333 6.305 -8.795 1.00 14.22 H new ATOM 0 HA LYS A 33 1.002 9.050 -9.595 1.00 14.00 H new ATOM 0 HB2 LYS A 33 0.981 7.448 -7.007 1.00 18.62 H new ATOM 0 HB3 LYS A 33 0.708 9.179 -7.060 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -0.937 7.154 -8.610 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.368 7.740 -7.016 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.646 10.023 -7.904 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -1.150 9.483 -9.496 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -3.112 8.140 -9.781 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -3.502 8.192 -8.074 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -4.922 9.652 -9.342 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -3.957 10.559 -8.278 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -3.580 10.508 -9.933 1.00 30.06 H new ATOM 541 N GLU A 34 3.577 8.417 -7.704 1.00 10.11 N ATOM 542 CA GLU A 34 4.738 8.998 -7.106 1.00 10.07 C ATOM 543 C GLU A 34 6.031 8.508 -7.662 1.00 9.32 C ATOM 544 O GLU A 34 7.103 8.929 -7.230 1.00 11.61 O ATOM 545 CB GLU A 34 4.691 8.832 -5.577 1.00 14.77 C ATOM 546 CG GLU A 34 3.417 9.329 -4.891 1.00 18.75 C ATOM 547 CD GLU A 34 3.179 10.810 -5.149 1.00 22.28 C ATOM 548 OE1 GLU A 34 4.082 11.648 -4.881 1.00 21.95 O ATOM 549 OE2 GLU A 34 2.012 11.153 -5.476 1.00 25.19 O ATOM 0 H GLU A 34 3.356 7.505 -7.305 1.00 10.11 H new ATOM 0 HA GLU A 34 4.707 10.057 -7.360 1.00 10.07 H new ATOM 0 HB2 GLU A 34 4.819 7.776 -5.341 1.00 14.77 H new ATOM 0 HB3 GLU A 34 5.542 9.360 -5.147 1.00 14.77 H new ATOM 0 HG2 GLU A 34 2.563 8.755 -5.250 1.00 18.75 H new ATOM 0 HG3 GLU A 34 3.490 9.154 -3.818 1.00 18.75 H new ATOM 556 N GLY A 35 5.976 7.562 -8.616 1.00 7.22 N ATOM 557 CA GLY A 35 7.113 7.068 -9.329 1.00 6.29 C ATOM 558 C GLY A 35 8.072 6.181 -8.614 1.00 6.93 C ATOM 559 O GLY A 35 9.199 5.928 -9.037 1.00 7.41 O ATOM 0 H GLY A 35 5.101 7.122 -8.903 1.00 7.22 H new ATOM 0 HA2 GLY A 35 6.747 6.526 -10.201 1.00 6.29 H new ATOM 0 HA3 GLY A 35 7.671 7.928 -9.700 1.00 6.29 H new ATOM 563 N ILE A 36 7.674 5.517 -7.514 1.00 5.86 N ATOM 564 CA ILE A 36 8.628 4.848 -6.684 1.00 6.07 C ATOM 565 C ILE A 36 8.519 3.433 -7.138 1.00 6.36 C ATOM 566 O ILE A 36 7.438 2.857 -7.252 1.00 6.18 O ATOM 567 CB ILE A 36 8.173 4.822 -5.254 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.128 6.299 -4.829 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.135 4.055 -4.332 1.00 7.36 C ATOM 570 CD1 ILE A 36 7.541 6.674 -3.469 1.00 9.49 C ATOM 0 H ILE A 36 6.706 5.443 -7.202 1.00 5.86 H new ATOM 0 HA ILE A 36 9.609 5.318 -6.748 1.00 6.07 H new ATOM 0 HB ILE A 36 7.214 4.311 -5.172 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.149 6.679 -4.860 1.00 8.52 H new ATOM 0 HG13 ILE A 36 7.564 6.840 -5.589 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.752 4.071 -3.312 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.219 3.023 -4.672 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.117 4.526 -4.358 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.590 7.755 -3.337 1.00 9.49 H new ATOM 0 HD12 ILE A 36 6.502 6.349 -3.419 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.112 6.186 -2.679 1.00 9.49 H new ATOM 582 N PRO A 37 9.596 2.772 -7.442 1.00 8.65 N ATOM 583 CA PRO A 37 9.532 1.470 -8.040 1.00 9.18 C ATOM 584 C PRO A 37 9.193 0.450 -7.007 1.00 9.85 C ATOM 585 O PRO A 37 9.509 0.688 -5.842 1.00 8.51 O ATOM 586 CB PRO A 37 10.881 1.337 -8.743 1.00 11.42 C ATOM 587 CG PRO A 37 11.813 2.017 -7.728 1.00 9.27 C ATOM 588 CD PRO A 37 10.970 3.219 -7.275 1.00 8.33 C ATOM 0 HA PRO A 37 8.741 1.316 -8.774 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.153 0.296 -8.919 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.892 1.837 -9.711 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.062 1.357 -6.897 1.00 9.27 H new ATOM 0 HG3 PRO A 37 12.754 2.327 -8.182 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.179 3.485 -6.239 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.178 4.102 -7.879 1.00 8.33 H new ATOM 596 N PRO A 38 8.615 -0.673 -7.315 1.00 8.71 N ATOM 597 CA PRO A 38 8.079 -1.579 -6.342 1.00 9.08 C ATOM 598 C PRO A 38 9.079 -2.182 -5.416 1.00 9.28 C ATOM 599 O PRO A 38 8.747 -2.556 -4.292 1.00 6.50 O ATOM 600 CB PRO A 38 7.134 -2.536 -7.063 1.00 10.31 C ATOM 601 CG PRO A 38 7.412 -2.333 -8.561 1.00 10.81 C ATOM 602 CD PRO A 38 8.077 -0.949 -8.638 1.00 12.00 C ATOM 0 HA PRO A 38 7.491 -1.026 -5.609 1.00 9.08 H new ATOM 0 HB2 PRO A 38 7.318 -3.568 -6.766 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.094 -2.316 -6.823 1.00 10.31 H new ATOM 0 HG2 PRO A 38 8.066 -3.111 -8.954 1.00 10.81 H new ATOM 0 HG3 PRO A 38 6.492 -2.366 -9.145 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.868 -0.940 -9.388 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.354 -0.187 -8.929 1.00 12.00 H new ATOM 610 N ASP A 39 10.335 -2.377 -5.856 1.00 11.20 N ATOM 611 CA ASP A 39 11.295 -2.971 -4.978 1.00 14.96 C ATOM 612 C ASP A 39 11.703 -2.280 -3.723 1.00 13.99 C ATOM 613 O ASP A 39 11.960 -2.839 -2.658 1.00 13.75 O ATOM 614 CB ASP A 39 12.538 -3.391 -5.781 1.00 24.16 C ATOM 615 CG ASP A 39 13.203 -2.220 -6.492 1.00 31.06 C ATOM 616 OD1 ASP A 39 12.639 -1.738 -7.510 1.00 35.55 O ATOM 617 OD2 ASP A 39 14.188 -1.664 -5.936 1.00 34.22 O ATOM 0 H ASP A 39 10.678 -2.134 -6.785 1.00 11.20 H new ATOM 0 HA ASP A 39 10.728 -3.809 -4.573 1.00 14.96 H new ATOM 0 HB2 ASP A 39 13.258 -3.859 -5.110 1.00 24.16 H new ATOM 0 HB3 ASP A 39 12.253 -4.143 -6.517 1.00 24.16 H new ATOM 622 N GLN A 40 11.699 -0.936 -3.766 1.00 11.60 N ATOM 623 CA GLN A 40 11.792 -0.110 -2.602 1.00 10.76 C ATOM 624 C GLN A 40 10.582 -0.133 -1.733 1.00 8.01 C ATOM 625 O GLN A 40 10.594 -0.020 -0.508 1.00 8.96 O ATOM 626 CB GLN A 40 12.093 1.289 -3.164 1.00 11.14 C ATOM 627 CG GLN A 40 12.364 2.379 -2.125 1.00 14.85 C ATOM 628 CD GLN A 40 12.493 3.745 -2.784 1.00 16.11 C ATOM 629 OE1 GLN A 40 11.764 4.708 -2.548 1.00 20.52 O ATOM 630 NE2 GLN A 40 13.576 3.886 -3.594 1.00 18.16 N ATOM 0 H GLN A 40 11.629 -0.408 -4.636 1.00 11.60 H new ATOM 0 HA GLN A 40 12.566 -0.470 -1.925 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.959 1.217 -3.822 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.250 1.602 -3.780 1.00 11.14 H new ATOM 0 HG2 GLN A 40 11.555 2.399 -1.395 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.279 2.147 -1.580 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.177 3.085 -3.786 1.00 18.16 H new ATOM 0 HE22 GLN A 40 13.788 4.793 -4.009 1.00 18.16 H new ATOM 639 N GLN A 41 9.363 -0.252 -2.288 1.00 6.52 N ATOM 640 CA GLN A 41 8.112 -0.315 -1.598 1.00 3.87 C ATOM 641 C GLN A 41 7.786 -1.448 -0.687 1.00 4.79 C ATOM 642 O GLN A 41 7.477 -2.557 -1.121 1.00 6.34 O ATOM 643 CB GLN A 41 6.872 -0.159 -2.495 1.00 4.20 C ATOM 644 CG GLN A 41 6.898 1.088 -3.381 1.00 3.20 C ATOM 645 CD GLN A 41 5.610 1.079 -4.192 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.539 0.627 -3.791 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.688 1.639 -5.429 1.00 7.13 N ATOM 0 H GLN A 41 9.244 -0.309 -3.299 1.00 6.52 H new ATOM 0 HA GLN A 41 8.322 0.545 -0.963 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.782 -1.041 -3.129 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.983 -0.127 -1.866 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.967 1.991 -2.775 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.768 1.078 -4.037 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.575 2.015 -5.764 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.859 1.683 -6.022 1.00 7.13 H new ATOM 656 N ARG A 42 7.843 -1.272 0.645 1.00 5.73 N ATOM 657 CA ARG A 42 7.221 -2.179 1.559 1.00 6.97 C ATOM 658 C ARG A 42 5.948 -1.612 2.087 1.00 7.15 C ATOM 659 O ARG A 42 5.975 -0.463 2.524 1.00 7.33 O ATOM 660 CB ARG A 42 8.190 -2.376 2.738 1.00 13.23 C ATOM 661 CG ARG A 42 7.669 -3.375 3.773 1.00 21.27 C ATOM 662 CD ARG A 42 8.683 -3.855 4.813 1.00 26.14 C ATOM 663 NE ARG A 42 8.047 -4.992 5.536 1.00 32.26 N ATOM 664 CZ ARG A 42 8.429 -5.382 6.787 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.385 -4.843 7.598 1.00 35.30 N ATOM 666 NH2 ARG A 42 7.682 -6.340 7.411 1.00 36.39 N ATOM 0 H ARG A 42 8.325 -0.493 1.093 1.00 5.73 H new ATOM 0 HA ARG A 42 6.998 -3.117 1.050 1.00 6.97 H new ATOM 0 HB2 ARG A 42 9.152 -2.721 2.358 1.00 13.23 H new ATOM 0 HB3 ARG A 42 8.365 -1.416 3.223 1.00 13.23 H new ATOM 0 HG2 ARG A 42 6.829 -2.919 4.297 1.00 21.27 H new ATOM 0 HG3 ARG A 42 7.281 -4.246 3.245 1.00 21.27 H new ATOM 0 HD2 ARG A 42 9.610 -4.171 4.334 1.00 26.14 H new ATOM 0 HD3 ARG A 42 8.939 -3.052 5.504 1.00 26.14 H new ATOM 0 HE ARG A 42 7.293 -5.501 5.076 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.924 -4.036 7.284 1.00 35.30 H new ATOM 0 HH12 ARG A 42 9.561 -5.247 8.518 1.00 35.30 H new ATOM 0 HH21 ARG A 42 6.869 -6.739 6.942 1.00 36.39 H new ATOM 0 HH22 ARG A 42 7.937 -6.657 8.346 1.00 36.39 H new ATOM 680 N LEU A 43 4.810 -2.319 1.968 1.00 4.65 N ATOM 681 CA LEU A 43 3.608 -1.919 2.632 1.00 3.51 C ATOM 682 C LEU A 43 3.419 -2.642 3.921 1.00 5.56 C ATOM 683 O LEU A 43 3.791 -3.802 4.092 1.00 4.19 O ATOM 684 CB LEU A 43 2.429 -2.052 1.654 1.00 3.74 C ATOM 685 CG LEU A 43 2.435 -1.108 0.439 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.403 -1.705 -0.533 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.097 0.339 0.836 1.00 9.55 C ATOM 0 H LEU A 43 4.722 -3.169 1.411 1.00 4.65 H new ATOM 0 HA LEU A 43 3.674 -0.870 2.922 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.403 -3.079 1.288 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.505 -1.888 2.209 1.00 3.74 H new ATOM 0 HG LEU A 43 3.422 -1.041 -0.020 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.347 -1.087 -1.429 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.704 -2.716 -0.807 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.425 -1.736 -0.052 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.112 0.973 -0.051 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.105 0.370 1.288 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.834 0.701 1.553 1.00 9.55 H new ATOM 699 N ILE A 44 2.960 -1.890 4.937 1.00 4.58 N ATOM 700 CA ILE A 44 2.547 -2.290 6.246 1.00 5.55 C ATOM 701 C ILE A 44 1.248 -1.640 6.579 1.00 5.46 C ATOM 702 O ILE A 44 1.192 -0.413 6.644 1.00 6.04 O ATOM 703 CB ILE A 44 3.645 -2.048 7.240 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.938 -2.854 7.030 1.00 10.31 C ATOM 705 CG2 ILE A 44 3.147 -2.394 8.653 1.00 7.39 C ATOM 706 CD1 ILE A 44 5.933 -2.942 8.187 1.00 13.90 C ATOM 0 H ILE A 44 2.869 -0.881 4.823 1.00 4.58 H new ATOM 0 HA ILE A 44 2.365 -3.364 6.282 1.00 5.55 H new ATOM 0 HB ILE A 44 3.893 -0.996 7.101 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.655 -3.871 6.757 1.00 10.31 H new ATOM 0 HG13 ILE A 44 5.460 -2.427 6.174 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.946 -2.218 9.374 1.00 7.39 H new ATOM 0 HG22 ILE A 44 2.290 -1.767 8.900 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.852 -3.443 8.688 1.00 7.39 H new ATOM 0 HD11 ILE A 44 6.791 -3.543 7.884 1.00 13.90 H new ATOM 0 HD12 ILE A 44 6.268 -1.940 8.456 1.00 13.90 H new ATOM 0 HD13 ILE A 44 5.451 -3.406 9.047 1.00 13.90 H new ATOM 718 N PHE A 45 0.201 -2.424 6.893 1.00 6.75 N ATOM 719 CA PHE A 45 -1.028 -2.070 7.533 1.00 4.70 C ATOM 720 C PHE A 45 -0.887 -2.300 8.998 1.00 6.34 C ATOM 721 O PHE A 45 -0.830 -3.436 9.467 1.00 5.45 O ATOM 722 CB PHE A 45 -2.282 -2.778 6.993 1.00 5.51 C ATOM 723 CG PHE A 45 -3.495 -2.580 7.835 1.00 5.98 C ATOM 724 CD1 PHE A 45 -3.981 -1.308 8.023 1.00 6.86 C ATOM 725 CD2 PHE A 45 -4.049 -3.644 8.506 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.109 -1.077 8.775 1.00 6.68 C ATOM 727 CE2 PHE A 45 -5.274 -3.481 9.109 1.00 6.64 C ATOM 728 CZ PHE A 45 -5.751 -2.199 9.244 1.00 6.84 C ATOM 0 H PHE A 45 0.222 -3.419 6.671 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.197 -1.017 7.307 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.487 -2.415 5.986 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.078 -3.846 6.912 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.466 -0.473 7.571 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -3.532 -4.591 8.559 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -5.467 -0.080 8.984 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -5.841 -4.329 9.464 1.00 6.64 H new ATOM 0 HZ PHE A 45 -6.694 -2.064 9.753 1.00 6.84 H new ATOM 738 N ALA A 46 -0.894 -1.226 9.808 1.00 6.53 N ATOM 739 CA ALA A 46 -0.726 -1.196 11.227 1.00 7.15 C ATOM 740 C ALA A 46 0.606 -1.675 11.693 1.00 9.00 C ATOM 741 O ALA A 46 1.586 -0.937 11.604 1.00 11.15 O ATOM 742 CB ALA A 46 -1.897 -1.927 11.906 1.00 8.99 C ATOM 0 H ALA A 46 -1.031 -0.289 9.429 1.00 6.53 H new ATOM 0 HA ALA A 46 -0.745 -0.150 11.533 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -1.764 -1.901 12.988 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -2.834 -1.435 11.644 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -1.924 -2.963 11.568 1.00 8.99 H new ATOM 748 N GLY A 47 0.653 -2.982 12.005 1.00 9.35 N ATOM 749 CA GLY A 47 1.814 -3.789 12.219 1.00 11.68 C ATOM 750 C GLY A 47 1.658 -5.149 11.629 1.00 11.14 C ATOM 751 O GLY A 47 2.419 -6.031 12.022 1.00 13.93 O ATOM 0 H GLY A 47 -0.204 -3.523 12.118 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.683 -3.299 11.780 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.004 -3.876 13.289 1.00 11.68 H new ATOM 755 N LYS A 48 0.852 -5.320 10.565 1.00 10.47 N ATOM 756 CA LYS A 48 0.663 -6.485 9.758 1.00 8.82 C ATOM 757 C LYS A 48 1.336 -6.361 8.435 1.00 7.68 C ATOM 758 O LYS A 48 1.115 -5.310 7.836 1.00 6.47 O ATOM 759 CB LYS A 48 -0.836 -6.725 9.507 1.00 9.74 C ATOM 760 CG LYS A 48 -1.764 -6.650 10.721 1.00 14.14 C ATOM 761 CD LYS A 48 -3.199 -7.085 10.419 1.00 16.32 C ATOM 762 CE LYS A 48 -3.997 -7.291 11.708 1.00 20.04 C ATOM 763 NZ LYS A 48 -5.317 -7.925 11.496 1.00 23.92 N ATOM 0 H LYS A 48 0.268 -4.551 10.236 1.00 10.47 H new ATOM 0 HA LYS A 48 1.102 -7.319 10.305 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -1.178 -5.995 8.774 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -0.950 -7.710 9.054 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -1.362 -7.279 11.515 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -1.774 -5.627 11.098 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -3.688 -6.331 9.802 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -3.188 -8.010 9.843 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -3.413 -7.908 12.391 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -4.141 -6.326 12.194 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -5.801 -8.033 12.410 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -5.892 -7.328 10.868 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -5.187 -8.860 11.060 1.00 23.92 H new ATOM 777 N GLN A 49 2.025 -7.395 7.919 1.00 8.89 N ATOM 778 CA GLN A 49 2.810 -7.261 6.732 1.00 7.18 C ATOM 779 C GLN A 49 2.103 -7.769 5.523 1.00 8.23 C ATOM 780 O GLN A 49 1.678 -8.919 5.432 1.00 9.70 O ATOM 781 CB GLN A 49 4.102 -8.061 6.971 1.00 11.67 C ATOM 782 CG GLN A 49 4.023 -9.538 7.360 1.00 15.82 C ATOM 783 CD GLN A 49 5.443 -10.086 7.349 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.006 -10.438 6.313 1.00 23.23 O ATOM 785 NE2 GLN A 49 6.036 -10.173 8.569 1.00 20.67 N ATOM 0 H GLN A 49 2.038 -8.330 8.328 1.00 8.89 H new ATOM 0 HA GLN A 49 3.013 -6.207 6.540 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.697 -7.997 6.060 1.00 11.67 H new ATOM 0 HB3 GLN A 49 4.661 -7.549 7.754 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.575 -9.652 8.347 1.00 15.82 H new ATOM 0 HG3 GLN A 49 3.394 -10.087 6.659 1.00 15.82 H new ATOM 0 HE21 GLN A 49 5.533 -9.870 9.403 1.00 20.67 H new ATOM 0 HE22 GLN A 49 6.984 -10.541 8.650 1.00 20.67 H new ATOM 794 N LEU A 50 1.942 -6.939 4.477 1.00 6.51 N ATOM 795 CA LEU A 50 1.124 -7.273 3.352 1.00 7.41 C ATOM 796 C LEU A 50 1.956 -7.808 2.237 1.00 8.27 C ATOM 797 O LEU A 50 3.116 -7.466 2.012 1.00 8.34 O ATOM 798 CB LEU A 50 0.459 -5.937 2.984 1.00 7.13 C ATOM 799 CG LEU A 50 -0.460 -5.290 4.034 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.027 -3.925 3.611 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.713 -6.078 4.450 1.00 8.14 C ATOM 0 H LEU A 50 2.386 -6.023 4.411 1.00 6.51 H new ATOM 0 HA LEU A 50 0.393 -8.053 3.563 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.247 -5.224 2.741 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.123 -6.090 2.075 1.00 7.13 H new ATOM 0 HG LEU A 50 0.247 -5.235 4.862 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.665 -3.534 4.404 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.207 -3.231 3.430 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.612 -4.041 2.699 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.270 -5.509 5.194 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.343 -6.248 3.577 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.416 -7.037 4.875 1.00 8.14 H new ATOM 813 N GLU A 51 1.437 -8.879 1.611 1.00 9.43 N ATOM 814 CA GLU A 51 2.152 -9.735 0.715 1.00 11.90 C ATOM 815 C GLU A 51 1.421 -9.601 -0.577 1.00 11.49 C ATOM 816 O GLU A 51 0.202 -9.572 -0.741 1.00 9.88 O ATOM 817 CB GLU A 51 2.043 -11.163 1.273 1.00 16.56 C ATOM 818 CG GLU A 51 2.914 -11.454 2.497 1.00 26.06 C ATOM 819 CD GLU A 51 4.336 -11.643 1.989 1.00 29.86 C ATOM 820 OE1 GLU A 51 4.588 -12.757 1.456 1.00 32.13 O ATOM 821 OE2 GLU A 51 5.151 -10.689 2.099 1.00 33.44 O ATOM 0 H GLU A 51 0.466 -9.163 1.737 1.00 9.43 H new ATOM 0 HA GLU A 51 3.208 -9.495 0.593 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.002 -11.355 1.534 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.309 -11.866 0.483 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.865 -10.632 3.211 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.567 -12.348 3.015 1.00 26.06 H new ATOM 828 N ASP A 52 2.243 -9.449 -1.631 1.00 12.71 N ATOM 829 CA ASP A 52 1.855 -9.030 -2.941 1.00 16.56 C ATOM 830 C ASP A 52 0.621 -9.608 -3.544 1.00 15.83 C ATOM 831 O ASP A 52 -0.013 -8.812 -4.237 1.00 17.21 O ATOM 832 CB ASP A 52 3.081 -9.139 -3.863 1.00 21.05 C ATOM 833 CG ASP A 52 4.245 -8.333 -3.304 1.00 25.12 C ATOM 834 OD1 ASP A 52 4.864 -8.709 -2.273 1.00 28.37 O ATOM 835 OD2 ASP A 52 4.484 -7.251 -3.903 1.00 25.82 O ATOM 0 H ASP A 52 3.244 -9.631 -1.562 1.00 12.71 H new ATOM 0 HA ASP A 52 1.525 -7.998 -2.821 1.00 16.56 H new ATOM 0 HB2 ASP A 52 3.372 -10.184 -3.968 1.00 21.05 H new ATOM 0 HB3 ASP A 52 2.827 -8.778 -4.859 1.00 21.05 H new ATOM 840 N GLY A 53 0.316 -10.900 -3.331 1.00 15.00 N ATOM 841 CA GLY A 53 -0.707 -11.544 -4.094 1.00 11.77 C ATOM 842 C GLY A 53 -1.835 -11.825 -3.161 1.00 11.10 C ATOM 843 O GLY A 53 -2.793 -12.520 -3.494 1.00 11.25 O ATOM 0 H GLY A 53 0.772 -11.494 -2.638 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -1.035 -10.906 -4.915 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -0.334 -12.467 -4.537 1.00 11.77 H new ATOM 847 N ARG A 54 -1.882 -11.288 -1.928 1.00 8.53 N ATOM 848 CA ARG A 54 -3.045 -11.333 -1.097 1.00 9.05 C ATOM 849 C ARG A 54 -3.768 -10.076 -1.440 1.00 8.96 C ATOM 850 O ARG A 54 -3.246 -9.110 -1.996 1.00 11.60 O ATOM 851 CB ARG A 54 -2.674 -11.591 0.373 1.00 7.97 C ATOM 852 CG ARG A 54 -1.749 -12.787 0.610 1.00 9.62 C ATOM 853 CD ARG A 54 -2.367 -14.175 0.429 1.00 12.20 C ATOM 854 NE ARG A 54 -1.351 -15.172 0.867 1.00 18.23 N ATOM 855 CZ ARG A 54 -1.546 -16.483 1.192 1.00 22.08 C ATOM 856 NH1 ARG A 54 -2.742 -17.141 1.168 1.00 23.38 N ATOM 857 NH2 ARG A 54 -0.454 -17.151 1.666 1.00 25.50 N ATOM 0 H ARG A 54 -1.090 -10.810 -1.498 1.00 8.53 H new ATOM 0 HA ARG A 54 -3.720 -12.172 -1.268 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -2.196 -10.697 0.773 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -3.591 -11.743 0.942 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -0.900 -12.701 -0.068 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -1.356 -12.718 1.624 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -3.278 -14.270 1.020 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -2.643 -14.340 -0.612 1.00 12.20 H new ATOM 0 HE ARG A 54 -0.391 -14.833 0.932 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -3.590 -16.648 0.889 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -2.788 -18.126 1.429 1.00 23.38 H new ATOM 0 HH21 ARG A 54 0.439 -16.667 1.759 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -0.531 -18.134 1.928 1.00 25.50 H new ATOM 871 N THR A 55 -5.075 -10.040 -1.128 1.00 9.05 N ATOM 872 CA THR A 55 -5.922 -8.982 -1.585 1.00 9.03 C ATOM 873 C THR A 55 -6.183 -8.047 -0.454 1.00 8.15 C ATOM 874 O THR A 55 -5.940 -8.381 0.704 1.00 5.91 O ATOM 875 CB THR A 55 -7.193 -9.583 -2.107 1.00 11.15 C ATOM 876 OG1 THR A 55 -7.984 -10.303 -1.174 1.00 11.95 O ATOM 877 CG2 THR A 55 -6.899 -10.339 -3.413 1.00 11.71 C ATOM 0 H THR A 55 -5.546 -10.743 -0.559 1.00 9.05 H new ATOM 0 HA THR A 55 -5.449 -8.418 -2.388 1.00 9.03 H new ATOM 0 HB THR A 55 -7.863 -8.751 -2.324 1.00 11.15 H new ATOM 0 HG1 THR A 55 -8.894 -9.939 -1.167 1.00 11.95 H new ATOM 0 HG21 THR A 55 -7.821 -10.777 -3.795 1.00 11.71 H new ATOM 0 HG22 THR A 55 -6.493 -9.647 -4.151 1.00 11.71 H new ATOM 0 HG23 THR A 55 -6.174 -11.130 -3.220 1.00 11.71 H new ATOM 885 N LEU A 56 -6.792 -6.885 -0.751 1.00 6.91 N ATOM 886 CA LEU A 56 -7.300 -6.029 0.277 1.00 8.29 C ATOM 887 C LEU A 56 -8.299 -6.676 1.173 1.00 8.05 C ATOM 888 O LEU A 56 -8.238 -6.653 2.401 1.00 10.17 O ATOM 889 CB LEU A 56 -7.840 -4.739 -0.363 1.00 6.60 C ATOM 890 CG LEU A 56 -6.712 -3.847 -0.907 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.352 -3.146 -2.117 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.235 -2.729 0.036 1.00 9.85 C ATOM 0 H LEU A 56 -6.933 -6.538 -1.700 1.00 6.91 H new ATOM 0 HA LEU A 56 -6.470 -5.788 0.941 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.522 -4.995 -1.174 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.417 -4.183 0.375 1.00 6.60 H new ATOM 0 HG LEU A 56 -5.839 -4.473 -1.094 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.623 -2.481 -2.580 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.673 -3.893 -2.842 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.214 -2.566 -1.787 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.439 -2.161 -0.446 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -7.068 -2.064 0.263 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.859 -3.168 0.960 1.00 9.85 H new ATOM 904 N SER A 57 -9.190 -7.443 0.519 1.00 8.92 N ATOM 905 CA SER A 57 -10.142 -8.260 1.205 1.00 9.00 C ATOM 906 C SER A 57 -9.742 -9.387 2.094 1.00 9.44 C ATOM 907 O SER A 57 -10.478 -9.988 2.876 1.00 10.91 O ATOM 908 CB SER A 57 -11.207 -8.703 0.188 1.00 10.32 C ATOM 909 OG SER A 57 -10.762 -9.428 -0.949 1.00 13.59 O ATOM 0 H SER A 57 -9.250 -7.497 -0.498 1.00 8.92 H new ATOM 0 HA SER A 57 -10.488 -7.582 1.985 1.00 9.00 H new ATOM 0 HB2 SER A 57 -11.940 -9.316 0.713 1.00 10.32 H new ATOM 0 HB3 SER A 57 -11.729 -7.813 -0.163 1.00 10.32 H new ATOM 0 HG SER A 57 -11.530 -9.652 -1.515 1.00 13.59 H new ATOM 915 N ASP A 58 -8.500 -9.888 1.974 1.00 9.11 N ATOM 916 CA ASP A 58 -8.040 -11.048 2.673 1.00 7.91 C ATOM 917 C ASP A 58 -7.701 -10.764 4.095 1.00 9.12 C ATOM 918 O ASP A 58 -7.903 -11.595 4.980 1.00 8.61 O ATOM 919 CB ASP A 58 -6.827 -11.704 1.992 1.00 8.41 C ATOM 920 CG ASP A 58 -6.607 -13.145 2.430 1.00 11.50 C ATOM 921 OD1 ASP A 58 -7.329 -14.057 1.944 1.00 11.70 O ATOM 922 OD2 ASP A 58 -5.702 -13.398 3.268 1.00 10.05 O ATOM 0 H ASP A 58 -7.791 -9.472 1.370 1.00 9.11 H new ATOM 0 HA ASP A 58 -8.879 -11.743 2.645 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -6.965 -11.675 0.911 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -5.933 -11.122 2.215 1.00 8.41 H new ATOM 927 N TYR A 59 -7.046 -9.603 4.272 1.00 7.97 N ATOM 928 CA TYR A 59 -6.631 -9.104 5.546 1.00 8.45 C ATOM 929 C TYR A 59 -7.712 -8.328 6.215 1.00 10.98 C ATOM 930 O TYR A 59 -7.549 -7.885 7.351 1.00 12.95 O ATOM 931 CB TYR A 59 -5.403 -8.197 5.358 1.00 7.94 C ATOM 932 CG TYR A 59 -4.187 -8.869 4.821 1.00 6.91 C ATOM 933 CD1 TYR A 59 -3.397 -9.683 5.598 1.00 6.98 C ATOM 934 CD2 TYR A 59 -3.872 -8.535 3.525 1.00 4.59 C ATOM 935 CE1 TYR A 59 -2.267 -10.206 5.014 1.00 6.52 C ATOM 936 CE2 TYR A 59 -2.714 -9.022 2.967 1.00 5.39 C ATOM 937 CZ TYR A 59 -2.003 -9.951 3.689 1.00 6.76 C ATOM 938 OH TYR A 59 -0.738 -10.420 3.276 1.00 7.63 O ATOM 0 H TYR A 59 -6.796 -8.988 3.498 1.00 7.97 H new ATOM 0 HA TYR A 59 -6.387 -9.958 6.178 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -5.674 -7.383 4.686 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.154 -7.748 6.319 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -3.653 -9.903 6.624 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -4.528 -7.897 2.951 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -1.589 -10.815 5.594 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -2.375 -8.687 1.998 1.00 5.39 H new ATOM 0 HH TYR A 59 -0.743 -11.400 3.255 1.00 7.63 H new ATOM 948 N ASN A 60 -8.777 -8.038 5.446 1.00 12.38 N ATOM 949 CA ASN A 60 -9.941 -7.264 5.746 1.00 13.94 C ATOM 950 C ASN A 60 -9.665 -5.804 5.850 1.00 14.16 C ATOM 951 O ASN A 60 -10.070 -5.202 6.844 1.00 14.26 O ATOM 952 CB ASN A 60 -10.842 -7.782 6.879 1.00 19.23 C ATOM 953 CG ASN A 60 -11.293 -9.212 6.619 1.00 22.65 C ATOM 954 OD1 ASN A 60 -11.640 -9.635 5.517 1.00 25.45 O ATOM 955 ND2 ASN A 60 -11.049 -10.083 7.635 1.00 24.09 N ATOM 0 H ASN A 60 -8.823 -8.395 4.492 1.00 12.38 H new ATOM 0 HA ASN A 60 -10.556 -7.415 4.859 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -10.303 -7.735 7.825 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -11.714 -7.136 6.977 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -11.154 -11.086 7.483 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -10.761 -9.733 8.549 1.00 24.09 H new ATOM 962 N ILE A 61 -9.065 -5.292 4.761 1.00 11.08 N ATOM 963 CA ILE A 61 -8.733 -3.901 4.741 1.00 11.78 C ATOM 964 C ILE A 61 -9.822 -3.035 4.209 1.00 13.74 C ATOM 965 O ILE A 61 -10.125 -3.103 3.019 1.00 14.60 O ATOM 966 CB ILE A 61 -7.391 -3.558 4.166 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.222 -4.168 4.957 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.236 -2.028 4.127 1.00 13.29 C ATOM 969 CD1 ILE A 61 -4.953 -4.232 4.109 1.00 11.42 C ATOM 0 H ILE A 61 -8.817 -5.818 3.923 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.633 -3.664 5.800 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.352 -3.982 3.163 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.035 -3.573 5.851 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.490 -5.170 5.291 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.262 -1.771 3.710 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.022 -1.598 3.505 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.314 -1.628 5.138 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.145 -4.668 4.696 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.135 -4.848 3.228 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.673 -3.226 3.797 1.00 11.42 H new ATOM 981 N GLN A 62 -10.501 -2.237 5.052 1.00 13.97 N ATOM 982 CA GLN A 62 -11.725 -1.521 4.870 1.00 15.52 C ATOM 983 C GLN A 62 -11.532 -0.149 4.321 1.00 13.94 C ATOM 984 O GLN A 62 -10.430 0.393 4.246 1.00 12.15 O ATOM 985 CB GLN A 62 -12.614 -1.495 6.125 1.00 19.53 C ATOM 986 CG GLN A 62 -12.948 -2.914 6.589 1.00 26.38 C ATOM 987 CD GLN A 62 -14.038 -3.060 7.642 1.00 30.61 C ATOM 988 OE1 GLN A 62 -15.054 -2.369 7.693 1.00 33.23 O ATOM 989 NE2 GLN A 62 -13.780 -4.074 8.511 1.00 32.71 N ATOM 0 H GLN A 62 -10.136 -2.075 5.990 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.261 -2.095 4.114 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.105 -0.957 6.925 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.535 -0.952 5.912 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -13.242 -3.496 5.715 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -12.036 -3.365 6.981 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -12.920 -4.615 8.422 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -14.446 -4.293 9.251 1.00 32.71 H new ATOM 998 N LYS A 63 -12.658 0.538 4.057 1.00 11.73 N ATOM 999 CA LYS A 63 -12.697 1.917 3.680 1.00 11.97 C ATOM 1000 C LYS A 63 -12.324 2.904 4.732 1.00 10.41 C ATOM 1001 O LYS A 63 -12.655 2.703 5.900 1.00 9.59 O ATOM 1002 CB LYS A 63 -14.105 2.276 3.175 1.00 13.73 C ATOM 1003 CG LYS A 63 -15.200 2.010 4.209 1.00 16.98 C ATOM 1004 CD LYS A 63 -16.552 2.449 3.642 1.00 20.19 C ATOM 1005 CE LYS A 63 -17.706 2.107 4.586 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.371 2.630 5.930 1.00 25.97 N ATOM 0 H LYS A 63 -13.583 0.112 4.109 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.931 1.999 2.909 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -14.126 3.329 2.895 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -14.318 1.702 2.273 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.226 0.950 4.463 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.986 2.553 5.130 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -16.538 3.524 3.461 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.716 1.966 2.679 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -18.635 2.549 4.227 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.859 1.029 4.625 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -18.236 2.688 6.505 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.691 1.992 6.391 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -16.951 3.577 5.839 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.566 3.926 4.296 1.00 10.04 N ATOM 1021 CA GLU A 64 -10.940 4.909 5.125 1.00 10.94 C ATOM 1022 C GLU A 64 -10.154 4.308 6.239 1.00 9.74 C ATOM 1023 O GLU A 64 -10.578 4.281 7.394 1.00 9.42 O ATOM 1024 CB GLU A 64 -11.997 5.939 5.558 1.00 18.31 C ATOM 1025 CG GLU A 64 -12.641 6.783 4.456 1.00 24.16 C ATOM 1026 CD GLU A 64 -13.782 7.710 4.851 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -14.927 7.265 5.128 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -13.563 8.951 4.864 1.00 31.72 O ATOM 0 H GLU A 64 -11.379 4.074 3.304 1.00 10.04 H new ATOM 0 HA GLU A 64 -10.181 5.444 4.554 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -12.790 5.409 6.085 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -11.535 6.616 6.276 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -11.860 7.389 3.998 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -13.011 6.105 3.687 1.00 24.16 H new ATOM 1035 N SER A 65 -9.043 3.645 5.872 1.00 6.85 N ATOM 1036 CA SER A 65 -8.054 3.025 6.697 1.00 6.90 C ATOM 1037 C SER A 65 -6.779 3.649 6.242 1.00 4.72 C ATOM 1038 O SER A 65 -6.748 4.040 5.077 1.00 3.91 O ATOM 1039 CB SER A 65 -7.873 1.514 6.471 1.00 7.28 C ATOM 1040 OG SER A 65 -9.095 0.795 6.543 1.00 10.56 O ATOM 0 H SER A 65 -8.816 3.533 4.884 1.00 6.85 H new ATOM 0 HA SER A 65 -8.339 3.157 7.741 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.417 1.350 5.494 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.181 1.121 7.216 1.00 7.28 H new ATOM 0 HG SER A 65 -9.537 0.813 5.669 1.00 10.56 H new ATOM 1046 N THR A 66 -5.725 3.664 7.077 1.00 4.48 N ATOM 1047 CA THR A 66 -4.479 4.277 6.735 1.00 3.80 C ATOM 1048 C THR A 66 -3.378 3.291 6.921 1.00 4.60 C ATOM 1049 O THR A 66 -3.177 2.809 8.035 1.00 5.33 O ATOM 1050 CB THR A 66 -4.128 5.453 7.598 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.098 6.490 7.582 1.00 2.15 O ATOM 1052 CG2 THR A 66 -2.812 6.135 7.186 1.00 3.40 C ATOM 0 H THR A 66 -5.738 3.243 8.006 1.00 4.48 H new ATOM 0 HA THR A 66 -4.591 4.614 5.704 1.00 3.80 H new ATOM 0 HB THR A 66 -4.057 5.002 8.588 1.00 2.85 H new ATOM 0 HG1 THR A 66 -4.805 7.221 8.166 1.00 2.15 H new ATOM 0 HG21 THR A 66 -2.616 6.977 7.849 1.00 3.40 H new ATOM 0 HG22 THR A 66 -1.993 5.419 7.257 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.893 6.493 6.160 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.563 3.035 5.883 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.453 2.137 5.805 1.00 3.85 C ATOM 1062 C LEU A 67 -0.188 2.921 5.741 1.00 3.80 C ATOM 1063 O LEU A 67 -0.251 4.137 5.571 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.504 1.314 4.506 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.532 0.213 4.198 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.992 0.694 4.243 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.369 -0.431 2.810 1.00 8.12 C ATOM 0 H LEU A 67 -2.702 3.517 4.995 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.495 1.487 6.679 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.590 2.038 3.696 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.525 0.844 4.411 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.326 -0.506 4.991 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.657 -0.139 4.015 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -4.218 1.077 5.238 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -4.137 1.485 3.508 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.132 -1.197 2.672 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.478 0.332 2.040 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.381 -0.886 2.734 1.00 8.12 H new ATOM 1079 N HIS A 68 0.964 2.251 5.925 1.00 2.94 N ATOM 1080 CA HIS A 68 2.180 3.000 5.843 1.00 4.17 C ATOM 1081 C HIS A 68 3.223 2.294 5.047 1.00 5.32 C ATOM 1082 O HIS A 68 3.184 1.113 4.708 1.00 7.70 O ATOM 1083 CB HIS A 68 2.778 3.487 7.173 1.00 5.57 C ATOM 1084 CG HIS A 68 3.418 2.481 8.083 1.00 9.95 C ATOM 1085 ND1 HIS A 68 2.867 1.288 8.506 1.00 13.74 N ATOM 1086 CD2 HIS A 68 4.570 2.563 8.802 1.00 12.79 C ATOM 1087 CE1 HIS A 68 3.772 0.639 9.287 1.00 14.75 C ATOM 1088 NE2 HIS A 68 4.817 1.411 9.520 1.00 16.30 N ATOM 0 H HIS A 68 1.056 1.254 6.119 1.00 2.94 H new ATOM 0 HA HIS A 68 1.862 3.906 5.327 1.00 4.17 H new ATOM 0 HB2 HIS A 68 3.525 4.247 6.942 1.00 5.57 H new ATOM 0 HB3 HIS A 68 1.983 3.981 7.732 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.934 0.949 8.271 1.00 13.74 H new ATOM 0 HD2 HIS A 68 5.216 3.429 8.810 1.00 12.79 H new ATOM 0 HE1 HIS A 68 3.652 -0.366 9.663 1.00 14.75 H new ATOM 1096 N LEU A 69 4.223 3.028 4.526 1.00 5.29 N ATOM 1097 CA LEU A 69 5.211 2.658 3.560 1.00 3.97 C ATOM 1098 C LEU A 69 6.493 2.806 4.304 1.00 5.07 C ATOM 1099 O LEU A 69 6.634 3.772 5.053 1.00 4.34 O ATOM 1100 CB LEU A 69 5.180 3.640 2.376 1.00 6.08 C ATOM 1101 CG LEU A 69 6.131 3.420 1.187 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.647 2.318 0.230 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.155 4.736 0.391 1.00 6.87 C ATOM 0 H LEU A 69 4.351 3.996 4.820 1.00 5.29 H new ATOM 0 HA LEU A 69 5.061 1.658 3.153 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.163 3.648 1.984 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.377 4.636 2.772 1.00 6.08 H new ATOM 0 HG LEU A 69 7.104 3.121 1.576 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.358 2.209 -0.589 1.00 9.96 H new ATOM 0 HD12 LEU A 69 5.568 1.375 0.771 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.670 2.588 -0.172 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.819 4.630 -0.467 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.148 4.970 0.044 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.515 5.542 1.031 1.00 6.87 H new ATOM 1115 N VAL A 70 7.440 1.859 4.177 1.00 4.29 N ATOM 1116 CA VAL A 70 8.661 1.867 4.921 1.00 6.26 C ATOM 1117 C VAL A 70 9.698 1.276 4.029 1.00 9.22 C ATOM 1118 O VAL A 70 9.379 0.687 2.997 1.00 9.36 O ATOM 1119 CB VAL A 70 8.748 1.202 6.262 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.289 2.281 7.258 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.843 -0.035 6.380 1.00 8.54 C ATOM 0 H VAL A 70 7.354 1.067 3.540 1.00 4.29 H new ATOM 0 HA VAL A 70 8.785 2.914 5.199 1.00 6.26 H new ATOM 0 HB VAL A 70 9.759 0.838 6.444 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.321 1.879 8.271 1.00 9.76 H new ATOM 0 HG12 VAL A 70 8.950 3.145 7.189 1.00 9.76 H new ATOM 0 HG13 VAL A 70 7.269 2.585 7.021 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.951 -0.471 7.373 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.805 0.257 6.223 1.00 8.54 H new ATOM 0 HG23 VAL A 70 8.131 -0.769 5.628 1.00 8.54 H new ATOM 1131 N LEU A 71 10.981 1.295 4.432 1.00 12.71 N ATOM 1132 CA LEU A 71 11.917 0.649 3.564 1.00 16.06 C ATOM 1133 C LEU A 71 11.808 -0.835 3.640 1.00 18.09 C ATOM 1134 O LEU A 71 11.446 -1.422 4.659 1.00 19.26 O ATOM 1135 CB LEU A 71 13.350 1.135 3.835 1.00 17.10 C ATOM 1136 CG LEU A 71 13.557 2.649 3.655 1.00 19.37 C ATOM 1137 CD1 LEU A 71 14.685 3.229 4.526 1.00 19.57 C ATOM 1138 CD2 LEU A 71 13.756 3.092 2.196 1.00 17.51 C ATOM 0 H LEU A 71 11.350 1.718 5.283 1.00 12.71 H new ATOM 0 HA LEU A 71 11.666 0.929 2.541 1.00 16.06 H new ATOM 0 HB2 LEU A 71 13.626 0.862 4.854 1.00 17.10 H new ATOM 0 HB3 LEU A 71 14.031 0.606 3.168 1.00 17.10 H new ATOM 0 HG LEU A 71 12.610 3.064 4.001 1.00 19.37 H new ATOM 0 HD11 LEU A 71 14.771 4.300 4.344 1.00 19.57 H new ATOM 0 HD12 LEU A 71 14.458 3.056 5.578 1.00 19.57 H new ATOM 0 HD13 LEU A 71 15.627 2.742 4.274 1.00 19.57 H new ATOM 0 HD21 LEU A 71 13.895 4.173 2.160 1.00 17.51 H new ATOM 0 HD22 LEU A 71 14.636 2.599 1.783 1.00 17.51 H new ATOM 0 HD23 LEU A 71 12.879 2.819 1.610 1.00 17.51 H new ATOM 1150 N ARG A 72 12.137 -1.499 2.518 1.00 21.47 N ATOM 1151 CA ARG A 72 12.226 -2.906 2.273 1.00 25.83 C ATOM 1152 C ARG A 72 13.646 -3.356 2.224 1.00 27.74 C ATOM 1153 O ARG A 72 14.419 -2.982 1.344 1.00 30.65 O ATOM 1154 CB ARG A 72 11.676 -3.193 0.866 1.00 28.49 C ATOM 1155 CG ARG A 72 11.043 -4.585 0.822 1.00 31.79 C ATOM 1156 CD ARG A 72 10.344 -4.945 -0.491 1.00 34.05 C ATOM 1157 NE ARG A 72 11.389 -5.401 -1.449 1.00 35.08 N ATOM 1158 CZ ARG A 72 11.414 -6.642 -2.017 1.00 34.67 C ATOM 1159 NH1 ARG A 72 10.591 -7.685 -1.707 1.00 35.02 N ATOM 1160 NH2 ARG A 72 12.393 -6.902 -2.933 1.00 34.97 N ATOM 0 H ARG A 72 12.371 -0.976 1.674 1.00 21.47 H new ATOM 0 HA ARG A 72 11.680 -3.413 3.069 1.00 25.83 H new ATOM 0 HB2 ARG A 72 10.936 -2.440 0.596 1.00 28.49 H new ATOM 0 HB3 ARG A 72 12.480 -3.127 0.133 1.00 28.49 H new ATOM 0 HG2 ARG A 72 11.819 -5.325 1.016 1.00 31.79 H new ATOM 0 HG3 ARG A 72 10.319 -4.662 1.633 1.00 31.79 H new ATOM 0 HD2 ARG A 72 9.605 -5.730 -0.328 1.00 34.05 H new ATOM 0 HD3 ARG A 72 9.810 -4.082 -0.889 1.00 34.05 H new ATOM 0 HE ARG A 72 12.131 -4.746 -1.696 1.00 35.08 H new ATOM 0 HH11 ARG A 72 9.874 -7.574 -0.990 1.00 35.02 H new ATOM 0 HH12 ARG A 72 10.692 -8.576 -2.193 1.00 35.02 H new ATOM 0 HH21 ARG A 72 13.073 -6.180 -3.171 1.00 34.97 H new ATOM 0 HH22 ARG A 72 12.444 -7.818 -3.379 1.00 34.97 H new ATOM 1174 N LEU A 73 14.007 -4.223 3.187 1.00 28.93 N ATOM 1175 CA LEU A 73 15.346 -4.692 3.360 1.00 30.76 C ATOM 1176 C LEU A 73 15.815 -5.753 2.424 1.00 32.18 C ATOM 1177 O LEU A 73 16.908 -5.741 1.861 1.00 32.31 O ATOM 1178 CB LEU A 73 15.514 -5.278 4.772 1.00 30.53 C ATOM 1179 CG LEU A 73 16.848 -5.878 5.248 1.00 30.16 C ATOM 1180 CD1 LEU A 73 17.964 -4.820 5.274 1.00 29.11 C ATOM 1181 CD2 LEU A 73 16.870 -6.464 6.670 1.00 29.57 C ATOM 0 H LEU A 73 13.349 -4.608 3.864 1.00 28.93 H new ATOM 0 HA LEU A 73 15.943 -3.802 3.163 1.00 30.76 H new ATOM 0 HB2 LEU A 73 15.256 -4.486 5.475 1.00 30.53 H new ATOM 0 HB3 LEU A 73 14.761 -6.058 4.881 1.00 30.53 H new ATOM 0 HG LEU A 73 16.994 -6.678 4.522 1.00 30.16 H new ATOM 0 HD11 LEU A 73 18.892 -5.279 5.615 1.00 29.11 H new ATOM 0 HD12 LEU A 73 18.106 -4.416 4.272 1.00 29.11 H new ATOM 0 HD13 LEU A 73 17.686 -4.015 5.954 1.00 29.11 H new ATOM 0 HD21 LEU A 73 17.864 -6.855 6.887 1.00 29.57 H new ATOM 0 HD22 LEU A 73 16.622 -5.683 7.389 1.00 29.57 H new ATOM 0 HD23 LEU A 73 16.139 -7.270 6.743 1.00 29.57 H new ATOM 1193 N ARG A 74 14.935 -6.741 2.182 1.00 33.82 N ATOM 1194 CA ARG A 74 15.171 -7.953 1.460 1.00 35.33 C ATOM 1195 C ARG A 74 15.094 -7.798 -0.020 1.00 36.22 C ATOM 1196 O ARG A 74 14.273 -7.071 -0.577 1.00 36.70 O ATOM 1197 CB ARG A 74 14.194 -9.053 1.908 1.00 36.91 C ATOM 1198 CG ARG A 74 12.726 -8.952 1.489 1.00 38.62 C ATOM 1199 CD ARG A 74 11.825 -10.091 1.972 1.00 39.75 C ATOM 1200 NE ARG A 74 11.757 -11.149 0.926 1.00 41.13 N ATOM 1201 CZ ARG A 74 10.717 -12.033 0.871 1.00 41.91 C ATOM 1202 NH1 ARG A 74 9.721 -12.134 1.798 1.00 42.75 N ATOM 1203 NH2 ARG A 74 10.613 -12.716 -0.306 1.00 41.93 N ATOM 0 H ARG A 74 13.975 -6.685 2.522 1.00 33.82 H new ATOM 0 HA ARG A 74 16.196 -8.237 1.697 1.00 35.33 H new ATOM 0 HB2 ARG A 74 14.577 -10.005 1.540 1.00 36.91 H new ATOM 0 HB3 ARG A 74 14.224 -9.097 2.997 1.00 36.91 H new ATOM 0 HG2 ARG A 74 12.323 -8.010 1.862 1.00 38.62 H new ATOM 0 HG3 ARG A 74 12.678 -8.910 0.401 1.00 38.62 H new ATOM 0 HD2 ARG A 74 12.214 -10.508 2.901 1.00 39.75 H new ATOM 0 HD3 ARG A 74 10.826 -9.712 2.187 1.00 39.75 H new ATOM 0 HE ARG A 74 12.504 -11.215 0.235 1.00 41.13 H new ATOM 0 HH11 ARG A 74 9.717 -11.518 2.611 1.00 42.75 H new ATOM 0 HH12 ARG A 74 8.981 -12.825 1.678 1.00 42.75 H new ATOM 0 HH21 ARG A 74 11.283 -12.545 -1.056 1.00 41.93 H new ATOM 0 HH22 ARG A 74 9.865 -13.397 -0.436 1.00 41.93 H new ATOM 1217 N GLY A 75 16.020 -8.494 -0.703 1.00 36.31 N ATOM 1218 CA GLY A 75 16.270 -8.415 -2.108 1.00 36.07 C ATOM 1219 C GLY A 75 15.686 -9.424 -3.036 1.00 36.16 C ATOM 1220 O GLY A 75 15.799 -9.400 -4.261 1.00 36.26 O ATOM 0 H GLY A 75 16.638 -9.160 -0.238 1.00 36.31 H new ATOM 0 HA2 GLY A 75 15.928 -7.435 -2.441 1.00 36.07 H new ATOM 0 HA3 GLY A 75 17.351 -8.439 -2.245 1.00 36.07 H new ATOM 1224 N GLY A 76 14.896 -10.326 -2.427 1.00 36.05 N ATOM 1225 CA GLY A 76 14.184 -11.336 -3.147 1.00 36.19 C ATOM 1226 C GLY A 76 13.205 -11.992 -2.183 1.00 36.20 C ATOM 1227 O GLY A 76 12.168 -12.569 -2.606 1.00 36.13 O ATOM 1228 OXT GLY A 76 13.399 -11.825 -0.949 1.00 36.27 O ATOM 0 H GLY A 76 14.749 -10.355 -1.418 1.00 36.05 H new ATOM 0 HA2 GLY A 76 13.653 -10.899 -3.993 1.00 36.19 H new ATOM 0 HA3 GLY A 76 14.875 -12.075 -3.552 1.00 36.19 H new TER 1232 GLY A 76