USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 454 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 23 GLN : amide:sc= 0.617 K(o=2.4,f=1.4) USER MOD Set 1.2: A 27 TYR OH : rot -146:sc= 1.75 USER MOD Set 2.1: A 19 TYR OH : rot -115:sc= 0.798 USER MOD Set 2.2: A 35 ASN : amide:sc= 0.493 K(o=1.3,f=-0.29!) USER MOD Single : A 21 GLN : amide:sc= -0.0569 X(o=-0.057,f=-0.19) USER MOD Single : A 24 ASN : amide:sc= -0.107 K(o=-0.11,f=-1.1) USER MOD Single : A 28 SER OG : rot 180:sc= 0.461 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc= -0.0188 X(o=-0.019,f=-0.37) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0.859 K(o=0.86,f=-0.51) USER MOD Single : A 56 GLN : amide:sc= -0.0468 X(o=-0.047,f=-0.2) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 TYR OH : rot 149:sc= 0.84 USER MOD ----------------------------------------------------------------- ATOM 8 N ALA A 12 1.170 2.397 -0.750 1.00 0.00 N ATOM 9 CA ALA A 12 1.591 3.789 -0.840 1.00 0.00 C ATOM 10 C ALA A 12 1.761 4.402 0.544 1.00 0.00 C ATOM 11 O ALA A 12 2.720 5.132 0.797 1.00 0.00 O ATOM 12 CB ALA A 12 0.593 4.593 -1.660 1.00 0.00 C ATOM 0 HA ALA A 12 2.559 3.817 -1.341 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.922 5.631 -1.718 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.528 4.176 -2.665 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.387 4.549 -1.185 1.00 0.00 H new ATOM 18 N PRO A 13 0.825 4.102 1.439 1.00 0.00 N ATOM 19 CA PRO A 13 0.886 4.598 2.808 1.00 0.00 C ATOM 20 C PRO A 13 2.199 4.210 3.477 1.00 0.00 C ATOM 21 O PRO A 13 2.798 5.007 4.199 1.00 0.00 O ATOM 22 CB PRO A 13 -0.323 3.955 3.494 1.00 0.00 C ATOM 23 CG PRO A 13 -1.285 3.696 2.385 1.00 0.00 C ATOM 24 CD PRO A 13 -0.439 3.291 1.208 1.00 0.00 C ATOM 0 HA PRO A 13 0.853 5.686 2.864 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.046 3.032 4.003 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.752 4.618 4.246 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.989 2.908 2.652 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.873 4.586 2.159 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.241 2.219 1.197 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.915 3.537 0.259 1.00 0.00 H new ATOM 32 N GLY A 14 2.640 2.981 3.232 1.00 0.00 N ATOM 33 CA GLY A 14 3.881 2.483 3.815 1.00 0.00 C ATOM 34 C GLY A 14 5.092 3.192 3.220 1.00 0.00 C ATOM 35 O GLY A 14 6.024 3.556 3.938 1.00 0.00 O ATOM 0 H GLY A 14 2.157 2.311 2.634 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.864 2.631 4.895 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.963 1.410 3.641 1.00 0.00 H new ATOM 39 N ILE A 15 5.071 3.386 1.906 1.00 0.00 N ATOM 40 CA ILE A 15 6.153 4.080 1.218 1.00 0.00 C ATOM 41 C ILE A 15 6.269 5.524 1.688 1.00 0.00 C ATOM 42 O ILE A 15 7.366 6.016 1.950 1.00 0.00 O ATOM 43 CB ILE A 15 5.954 4.061 -0.309 1.00 0.00 C ATOM 44 CG1 ILE A 15 6.102 2.637 -0.849 1.00 0.00 C ATOM 45 CG2 ILE A 15 6.945 4.996 -0.986 1.00 0.00 C ATOM 46 CD1 ILE A 15 5.625 2.471 -2.274 1.00 0.00 C ATOM 0 H ILE A 15 4.316 3.072 1.296 1.00 0.00 H new ATOM 0 HA ILE A 15 7.073 3.548 1.462 1.00 0.00 H new ATOM 0 HB ILE A 15 4.946 4.410 -0.532 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.150 2.343 -0.790 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.544 1.955 -0.207 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.791 4.971 -2.065 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.794 6.012 -0.622 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.962 4.676 -0.757 1.00 0.00 H new ATOM 0 HD11 ILE A 15 5.762 1.435 -2.585 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.569 2.732 -2.337 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.200 3.126 -2.929 1.00 0.00 H new ATOM 58 N ILE A 16 5.129 6.200 1.792 1.00 0.00 N ATOM 59 CA ILE A 16 5.106 7.609 2.166 1.00 0.00 C ATOM 60 C ILE A 16 5.493 7.797 3.627 1.00 0.00 C ATOM 61 O ILE A 16 6.246 8.710 3.968 1.00 0.00 O ATOM 62 CB ILE A 16 3.719 8.235 1.928 1.00 0.00 C ATOM 63 CG1 ILE A 16 3.419 8.310 0.428 1.00 0.00 C ATOM 64 CG2 ILE A 16 3.643 9.616 2.559 1.00 0.00 C ATOM 65 CD1 ILE A 16 1.979 8.642 0.110 1.00 0.00 C ATOM 0 H ILE A 16 4.209 5.794 1.622 1.00 0.00 H new ATOM 0 HA ILE A 16 5.835 8.114 1.532 1.00 0.00 H new ATOM 0 HB ILE A 16 2.967 7.602 2.399 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.064 9.063 -0.025 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.672 7.355 -0.032 1.00 0.00 H new ATOM 0 HG21 ILE A 16 2.656 10.044 2.381 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.816 9.536 3.632 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.403 10.260 2.117 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.844 8.677 -0.971 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.327 7.877 0.532 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.726 9.611 0.539 1.00 0.00 H new ATOM 77 N LEU A 17 4.974 6.928 4.489 1.00 0.00 N ATOM 78 CA LEU A 17 5.274 6.989 5.914 1.00 0.00 C ATOM 79 C LEU A 17 6.767 6.833 6.170 1.00 0.00 C ATOM 80 O LEU A 17 7.358 7.593 6.938 1.00 0.00 O ATOM 81 CB LEU A 17 4.487 5.910 6.668 1.00 0.00 C ATOM 82 CG LEU A 17 4.745 5.850 8.179 1.00 0.00 C ATOM 83 CD1 LEU A 17 4.423 7.195 8.817 1.00 0.00 C ATOM 84 CD2 LEU A 17 3.901 4.745 8.796 1.00 0.00 C ATOM 0 H LEU A 17 4.342 6.172 4.224 1.00 0.00 H new ATOM 0 HA LEU A 17 4.972 7.970 6.282 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.423 6.078 6.504 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.727 4.939 6.236 1.00 0.00 H new ATOM 0 HG LEU A 17 5.797 5.630 8.360 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.609 7.143 9.890 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.054 7.967 8.376 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.375 7.439 8.642 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.085 4.703 9.870 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.846 4.950 8.616 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.167 3.789 8.345 1.00 0.00 H new ATOM 96 N ARG A 18 7.372 5.843 5.522 1.00 0.00 N ATOM 97 CA ARG A 18 8.812 5.634 5.617 1.00 0.00 C ATOM 98 C ARG A 18 9.579 6.812 5.028 1.00 0.00 C ATOM 99 O ARG A 18 10.577 7.260 5.593 1.00 0.00 O ATOM 100 CB ARG A 18 9.243 4.319 4.986 1.00 0.00 C ATOM 101 CG ARG A 18 10.737 4.038 5.048 1.00 0.00 C ATOM 102 CD ARG A 18 11.137 2.719 4.496 1.00 0.00 C ATOM 103 NE ARG A 18 12.571 2.480 4.483 1.00 0.00 N ATOM 104 CZ ARG A 18 13.155 1.359 4.017 1.00 0.00 C ATOM 105 NH1 ARG A 18 12.435 0.358 3.561 1.00 0.00 N ATOM 106 NH2 ARG A 18 14.474 1.281 4.053 1.00 0.00 N ATOM 0 H ARG A 18 6.887 5.173 4.925 1.00 0.00 H new ATOM 0 HA ARG A 18 9.058 5.571 6.677 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.714 3.505 5.481 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.930 4.314 3.942 1.00 0.00 H new ATOM 0 HG2 ARG A 18 11.264 4.821 4.503 1.00 0.00 H new ATOM 0 HG3 ARG A 18 11.063 4.097 6.087 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.656 1.934 5.080 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.758 2.636 3.477 1.00 0.00 H new ATOM 0 HE ARG A 18 13.177 3.212 4.853 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.417 0.423 3.556 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.894 -0.483 3.212 1.00 0.00 H new ATOM 0 HH21 ARG A 18 15.021 2.057 4.426 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.945 0.445 3.707 1.00 0.00 H new ATOM 120 N TYR A 19 9.107 7.310 3.890 1.00 0.00 N ATOM 121 CA TYR A 19 9.727 8.459 3.241 1.00 0.00 C ATOM 122 C TYR A 19 9.799 9.652 4.185 1.00 0.00 C ATOM 123 O TYR A 19 10.860 10.249 4.367 1.00 0.00 O ATOM 124 CB TYR A 19 8.958 8.837 1.974 1.00 0.00 C ATOM 125 CG TYR A 19 9.413 10.136 1.345 1.00 0.00 C ATOM 126 CD1 TYR A 19 10.609 10.207 0.645 1.00 0.00 C ATOM 127 CD2 TYR A 19 8.645 11.285 1.451 1.00 0.00 C ATOM 128 CE1 TYR A 19 11.030 11.390 0.069 1.00 0.00 C ATOM 129 CE2 TYR A 19 9.056 12.473 0.879 1.00 0.00 C ATOM 130 CZ TYR A 19 10.249 12.522 0.188 1.00 0.00 C ATOM 131 OH TYR A 19 10.663 13.703 -0.384 1.00 0.00 O ATOM 0 H TYR A 19 8.296 6.935 3.398 1.00 0.00 H new ATOM 0 HA TYR A 19 10.744 8.179 2.968 1.00 0.00 H new ATOM 0 HB2 TYR A 19 9.063 8.035 1.244 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.897 8.913 2.214 1.00 0.00 H new ATOM 0 HD1 TYR A 19 11.221 9.322 0.549 1.00 0.00 H new ATOM 0 HD2 TYR A 19 7.710 11.251 1.990 1.00 0.00 H new ATOM 0 HE1 TYR A 19 11.964 11.429 -0.471 1.00 0.00 H new ATOM 0 HE2 TYR A 19 8.446 13.360 0.972 1.00 0.00 H new ATOM 0 HH TYR A 19 10.842 14.362 0.319 1.00 0.00 H new ATOM 141 N LEU A 20 8.663 9.996 4.783 1.00 0.00 N ATOM 142 CA LEU A 20 8.577 11.165 5.650 1.00 0.00 C ATOM 143 C LEU A 20 9.308 10.930 6.966 1.00 0.00 C ATOM 144 O LEU A 20 9.822 11.866 7.578 1.00 0.00 O ATOM 145 CB LEU A 20 7.109 11.523 5.911 1.00 0.00 C ATOM 146 CG LEU A 20 6.338 12.046 4.692 1.00 0.00 C ATOM 147 CD1 LEU A 20 4.866 12.226 5.044 1.00 0.00 C ATOM 148 CD2 LEU A 20 6.946 13.361 4.230 1.00 0.00 C ATOM 0 H LEU A 20 7.788 9.481 4.683 1.00 0.00 H new ATOM 0 HA LEU A 20 9.061 12.000 5.143 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.598 10.639 6.292 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.070 12.277 6.697 1.00 0.00 H new ATOM 0 HG LEU A 20 6.409 11.323 3.879 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.326 12.598 4.173 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.445 11.268 5.350 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.772 12.941 5.861 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.397 13.731 3.364 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.888 14.092 5.036 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.990 13.204 3.958 1.00 0.00 H new ATOM 160 N GLN A 21 9.351 9.674 7.397 1.00 0.00 N ATOM 161 CA GLN A 21 10.040 9.310 8.629 1.00 0.00 C ATOM 162 C GLN A 21 11.548 9.470 8.485 1.00 0.00 C ATOM 163 O GLN A 21 12.217 9.988 9.379 1.00 0.00 O ATOM 164 CB GLN A 21 9.708 7.868 9.023 1.00 0.00 C ATOM 165 CG GLN A 21 10.336 7.420 10.332 1.00 0.00 C ATOM 166 CD GLN A 21 9.840 8.225 11.518 1.00 0.00 C ATOM 167 OE1 GLN A 21 8.637 8.450 11.673 1.00 0.00 O ATOM 168 NE2 GLN A 21 10.766 8.666 12.361 1.00 0.00 N ATOM 0 H GLN A 21 8.916 8.890 6.910 1.00 0.00 H new ATOM 0 HA GLN A 21 9.695 9.984 9.413 1.00 0.00 H new ATOM 0 HB2 GLN A 21 8.626 7.764 9.098 1.00 0.00 H new ATOM 0 HB3 GLN A 21 10.038 7.200 8.227 1.00 0.00 H new ATOM 0 HG2 GLN A 21 10.116 6.365 10.495 1.00 0.00 H new ATOM 0 HG3 GLN A 21 11.420 7.512 10.262 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.750 8.456 12.193 1.00 0.00 H new ATOM 0 HE22 GLN A 21 10.493 9.215 13.176 1.00 0.00 H new ATOM 177 N GLU A 22 12.079 9.019 7.353 1.00 0.00 N ATOM 178 CA GLU A 22 13.514 9.082 7.101 1.00 0.00 C ATOM 179 C GLU A 22 13.951 10.502 6.761 1.00 0.00 C ATOM 180 O GLU A 22 15.047 10.928 7.123 1.00 0.00 O ATOM 181 CB GLU A 22 13.903 8.128 5.971 1.00 0.00 C ATOM 182 CG GLU A 22 13.806 6.652 6.334 1.00 0.00 C ATOM 183 CD GLU A 22 14.169 5.777 5.166 1.00 0.00 C ATOM 184 OE1 GLU A 22 14.402 6.304 4.104 1.00 0.00 O ATOM 185 OE2 GLU A 22 14.324 4.595 5.360 1.00 0.00 O ATOM 0 H GLU A 22 11.536 8.605 6.595 1.00 0.00 H new ATOM 0 HA GLU A 22 14.026 8.776 8.013 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.261 8.321 5.111 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.925 8.347 5.662 1.00 0.00 H new ATOM 0 HG2 GLU A 22 14.469 6.437 7.172 1.00 0.00 H new ATOM 0 HG3 GLU A 22 12.792 6.422 6.662 1.00 0.00 H new ATOM 192 N GLN A 23 13.086 11.230 6.063 1.00 0.00 N ATOM 193 CA GLN A 23 13.385 12.600 5.665 1.00 0.00 C ATOM 194 C GLN A 23 13.262 13.556 6.846 1.00 0.00 C ATOM 195 O GLN A 23 14.098 14.439 7.031 1.00 0.00 O ATOM 196 CB GLN A 23 12.449 13.048 4.539 1.00 0.00 C ATOM 197 CG GLN A 23 12.717 12.377 3.203 1.00 0.00 C ATOM 198 CD GLN A 23 14.069 12.753 2.627 1.00 0.00 C ATOM 199 OE1 GLN A 23 14.410 13.935 2.528 1.00 0.00 O ATOM 200 NE2 GLN A 23 14.846 11.749 2.239 1.00 0.00 N ATOM 0 H GLN A 23 12.172 10.894 5.761 1.00 0.00 H new ATOM 0 HA GLN A 23 14.414 12.623 5.307 1.00 0.00 H new ATOM 0 HB2 GLN A 23 11.420 12.845 4.835 1.00 0.00 H new ATOM 0 HB3 GLN A 23 12.538 14.127 4.415 1.00 0.00 H new ATOM 0 HG2 GLN A 23 12.666 11.295 3.326 1.00 0.00 H new ATOM 0 HG3 GLN A 23 11.934 12.655 2.497 1.00 0.00 H new ATOM 0 HE21 GLN A 23 14.524 10.786 2.339 1.00 0.00 H new ATOM 0 HE22 GLN A 23 15.765 11.940 1.841 1.00 0.00 H new ATOM 209 N ASN A 24 12.213 13.372 7.641 1.00 0.00 N ATOM 210 CA ASN A 24 11.930 14.271 8.754 1.00 0.00 C ATOM 211 C ASN A 24 11.833 15.716 8.285 1.00 0.00 C ATOM 212 O ASN A 24 12.398 16.619 8.902 1.00 0.00 O ATOM 213 CB ASN A 24 12.974 14.144 9.849 1.00 0.00 C ATOM 214 CG ASN A 24 12.536 14.711 11.171 1.00 0.00 C ATOM 215 OD1 ASN A 24 11.343 14.751 11.487 1.00 0.00 O ATOM 216 ND2 ASN A 24 13.489 15.223 11.908 1.00 0.00 N ATOM 0 H ASN A 24 11.545 12.609 7.535 1.00 0.00 H new ATOM 0 HA ASN A 24 10.965 13.977 9.167 1.00 0.00 H new ATOM 0 HB2 ASN A 24 13.224 13.091 9.980 1.00 0.00 H new ATOM 0 HB3 ASN A 24 13.885 14.650 9.530 1.00 0.00 H new ATOM 0 HD21 ASN A 24 13.261 15.682 12.790 1.00 0.00 H new ATOM 0 HD22 ASN A 24 14.460 15.163 11.601 1.00 0.00 H new ATOM 223 N ARG A 25 11.113 15.929 7.189 1.00 0.00 N ATOM 224 CA ARG A 25 10.973 17.261 6.610 1.00 0.00 C ATOM 225 C ARG A 25 9.633 17.416 5.902 1.00 0.00 C ATOM 226 O ARG A 25 9.226 16.550 5.129 1.00 0.00 O ATOM 227 CB ARG A 25 12.134 17.611 5.691 1.00 0.00 C ATOM 228 CG ARG A 25 12.066 19.001 5.077 1.00 0.00 C ATOM 229 CD ARG A 25 13.330 19.450 4.439 1.00 0.00 C ATOM 230 NE ARG A 25 13.719 18.682 3.267 1.00 0.00 N ATOM 231 CZ ARG A 25 14.845 18.889 2.556 1.00 0.00 C ATOM 232 NH1 ARG A 25 15.674 19.860 2.867 1.00 0.00 N ATOM 233 NH2 ARG A 25 15.082 18.105 1.519 1.00 0.00 N ATOM 0 H ARG A 25 10.617 15.196 6.683 1.00 0.00 H new ATOM 0 HA ARG A 25 10.998 17.974 7.434 1.00 0.00 H new ATOM 0 HB2 ARG A 25 13.063 17.523 6.254 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.177 16.876 4.887 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.271 19.018 4.332 1.00 0.00 H new ATOM 0 HG3 ARG A 25 11.791 19.715 5.853 1.00 0.00 H new ATOM 0 HD2 ARG A 25 13.227 20.497 4.154 1.00 0.00 H new ATOM 0 HD3 ARG A 25 14.132 19.398 5.175 1.00 0.00 H new ATOM 0 HE ARG A 25 13.096 17.934 2.962 1.00 0.00 H new ATOM 0 HH11 ARG A 25 15.470 20.471 3.658 1.00 0.00 H new ATOM 0 HH12 ARG A 25 16.522 20.002 2.318 1.00 0.00 H new ATOM 0 HH21 ARG A 25 14.421 17.367 1.276 1.00 0.00 H new ATOM 0 HH22 ARG A 25 15.926 18.238 0.962 1.00 0.00 H new ATOM 247 N PRO A 26 8.954 18.526 6.170 1.00 0.00 N ATOM 248 CA PRO A 26 7.666 18.805 5.545 1.00 0.00 C ATOM 249 C PRO A 26 7.769 18.759 4.027 1.00 0.00 C ATOM 250 O PRO A 26 8.609 19.433 3.431 1.00 0.00 O ATOM 251 CB PRO A 26 7.297 20.201 6.055 1.00 0.00 C ATOM 252 CG PRO A 26 8.012 20.322 7.358 1.00 0.00 C ATOM 253 CD PRO A 26 9.315 19.592 7.167 1.00 0.00 C ATOM 0 HA PRO A 26 6.906 18.066 5.797 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.612 20.975 5.356 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.219 20.305 6.182 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.181 21.367 7.618 1.00 0.00 H new ATOM 0 HG3 PRO A 26 7.430 19.882 8.168 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.097 20.251 6.790 1.00 0.00 H new ATOM 0 HD3 PRO A 26 9.681 19.166 8.101 1.00 0.00 H new ATOM 261 N TYR A 27 6.911 17.957 3.404 1.00 0.00 N ATOM 262 CA TYR A 27 6.757 17.978 1.955 1.00 0.00 C ATOM 263 C TYR A 27 5.296 18.148 1.558 1.00 0.00 C ATOM 264 O TYR A 27 4.403 17.575 2.181 1.00 0.00 O ATOM 265 CB TYR A 27 7.322 16.696 1.338 1.00 0.00 C ATOM 266 CG TYR A 27 8.825 16.570 1.454 1.00 0.00 C ATOM 267 CD1 TYR A 27 9.664 17.262 0.593 1.00 0.00 C ATOM 268 CD2 TYR A 27 9.399 15.760 2.422 1.00 0.00 C ATOM 269 CE1 TYR A 27 11.037 17.150 0.694 1.00 0.00 C ATOM 270 CE2 TYR A 27 10.771 15.641 2.532 1.00 0.00 C ATOM 271 CZ TYR A 27 11.587 16.339 1.666 1.00 0.00 C ATOM 272 OH TYR A 27 12.955 16.224 1.770 1.00 0.00 O ATOM 0 H TYR A 27 6.311 17.284 3.881 1.00 0.00 H new ATOM 0 HA TYR A 27 7.316 18.832 1.573 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.857 15.837 1.821 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.044 16.659 0.285 1.00 0.00 H new ATOM 0 HD1 TYR A 27 9.237 17.898 -0.168 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.763 15.213 3.102 1.00 0.00 H new ATOM 0 HE1 TYR A 27 11.677 17.694 0.016 1.00 0.00 H new ATOM 0 HE2 TYR A 27 11.202 15.005 3.291 1.00 0.00 H new ATOM 0 HH TYR A 27 13.186 15.315 2.054 1.00 0.00 H new ATOM 282 N SER A 28 5.060 18.941 0.518 1.00 0.00 N ATOM 283 CA SER A 28 3.708 19.174 0.024 1.00 0.00 C ATOM 284 C SER A 28 3.139 17.925 -0.636 1.00 0.00 C ATOM 285 O SER A 28 3.873 16.984 -0.942 1.00 0.00 O ATOM 286 CB SER A 28 3.700 20.336 -0.950 1.00 0.00 C ATOM 287 OG SER A 28 4.261 19.989 -2.187 1.00 0.00 O ATOM 0 H SER A 28 5.788 19.433 0.001 1.00 0.00 H new ATOM 0 HA SER A 28 3.074 19.421 0.876 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.675 20.677 -1.099 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.254 21.171 -0.522 1.00 0.00 H new ATOM 0 HG SER A 28 4.236 20.764 -2.787 1.00 0.00 H new ATOM 293 N ALA A 29 1.829 17.921 -0.855 1.00 0.00 N ATOM 294 CA ALA A 29 1.179 16.847 -1.598 1.00 0.00 C ATOM 295 C ALA A 29 1.842 16.634 -2.953 1.00 0.00 C ATOM 296 O ALA A 29 1.967 15.504 -3.422 1.00 0.00 O ATOM 297 CB ALA A 29 -0.303 17.144 -1.770 1.00 0.00 C ATOM 0 H ALA A 29 1.195 18.650 -0.528 1.00 0.00 H new ATOM 0 HA ALA A 29 1.288 15.926 -1.025 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.774 16.334 -2.326 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.772 17.233 -0.790 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.426 18.079 -2.317 1.00 0.00 H new ATOM 303 N GLN A 30 2.265 17.729 -3.577 1.00 0.00 N ATOM 304 CA GLN A 30 2.929 17.662 -4.873 1.00 0.00 C ATOM 305 C GLN A 30 4.369 17.186 -4.730 1.00 0.00 C ATOM 306 O GLN A 30 4.878 16.456 -5.580 1.00 0.00 O ATOM 307 CB GLN A 30 2.903 19.031 -5.559 1.00 0.00 C ATOM 308 CG GLN A 30 1.525 19.466 -6.028 1.00 0.00 C ATOM 309 CD GLN A 30 1.566 20.752 -6.831 1.00 0.00 C ATOM 310 OE1 GLN A 30 2.001 20.766 -7.985 1.00 0.00 O ATOM 311 NE2 GLN A 30 1.116 21.843 -6.222 1.00 0.00 N ATOM 0 H GLN A 30 2.159 18.673 -3.206 1.00 0.00 H new ATOM 0 HA GLN A 30 2.387 16.942 -5.487 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.292 19.779 -4.868 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.576 19.008 -6.416 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.085 18.675 -6.636 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.876 19.602 -5.163 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.765 21.785 -5.266 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.121 22.739 -6.710 1.00 0.00 H new ATOM 320 N ASP A 31 5.021 17.606 -3.651 1.00 0.00 N ATOM 321 CA ASP A 31 6.386 17.179 -3.367 1.00 0.00 C ATOM 322 C ASP A 31 6.469 15.666 -3.205 1.00 0.00 C ATOM 323 O ASP A 31 7.313 15.013 -3.817 1.00 0.00 O ATOM 324 CB ASP A 31 6.914 17.872 -2.108 1.00 0.00 C ATOM 325 CG ASP A 31 7.179 19.363 -2.274 1.00 0.00 C ATOM 326 OD1 ASP A 31 7.263 19.810 -3.394 1.00 0.00 O ATOM 327 OD2 ASP A 31 7.136 20.066 -1.293 1.00 0.00 O ATOM 0 H ASP A 31 4.626 18.242 -2.958 1.00 0.00 H new ATOM 0 HA ASP A 31 7.007 17.465 -4.216 1.00 0.00 H new ATOM 0 HB2 ASP A 31 6.194 17.731 -1.302 1.00 0.00 H new ATOM 0 HB3 ASP A 31 7.838 17.383 -1.800 1.00 0.00 H new ATOM 332 N VAL A 32 5.588 15.117 -2.378 1.00 0.00 N ATOM 333 CA VAL A 32 5.606 13.690 -2.077 1.00 0.00 C ATOM 334 C VAL A 32 5.298 12.861 -3.318 1.00 0.00 C ATOM 335 O VAL A 32 5.974 11.871 -3.598 1.00 0.00 O ATOM 336 CB VAL A 32 4.597 13.333 -0.970 1.00 0.00 C ATOM 337 CG1 VAL A 32 4.495 11.823 -0.810 1.00 0.00 C ATOM 338 CG2 VAL A 32 4.998 13.980 0.347 1.00 0.00 C ATOM 0 H VAL A 32 4.851 15.638 -1.903 1.00 0.00 H new ATOM 0 HA VAL A 32 6.612 13.456 -1.728 1.00 0.00 H new ATOM 0 HB VAL A 32 3.619 13.718 -1.259 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.778 11.588 -0.024 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.163 11.379 -1.749 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.471 11.419 -0.543 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.273 13.716 1.117 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.986 13.625 0.641 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.023 15.063 0.228 1.00 0.00 H new ATOM 348 N PHE A 33 4.275 13.272 -4.058 1.00 0.00 N ATOM 349 CA PHE A 33 3.904 12.595 -5.295 1.00 0.00 C ATOM 350 C PHE A 33 5.062 12.581 -6.285 1.00 0.00 C ATOM 351 O PHE A 33 5.478 11.523 -6.754 1.00 0.00 O ATOM 352 CB PHE A 33 2.681 13.264 -5.925 1.00 0.00 C ATOM 353 CG PHE A 33 2.404 12.819 -7.332 1.00 0.00 C ATOM 354 CD1 PHE A 33 1.938 11.539 -7.592 1.00 0.00 C ATOM 355 CD2 PHE A 33 2.611 13.679 -8.401 1.00 0.00 C ATOM 356 CE1 PHE A 33 1.683 11.128 -8.887 1.00 0.00 C ATOM 357 CE2 PHE A 33 2.356 13.273 -9.696 1.00 0.00 C ATOM 358 CZ PHE A 33 1.892 11.995 -9.939 1.00 0.00 C ATOM 0 H PHE A 33 3.687 14.072 -3.823 1.00 0.00 H new ATOM 0 HA PHE A 33 3.655 11.563 -5.048 1.00 0.00 H new ATOM 0 HB2 PHE A 33 1.806 13.055 -5.309 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.825 14.344 -5.917 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.772 10.855 -6.773 1.00 0.00 H new ATOM 0 HD2 PHE A 33 2.976 14.679 -8.218 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.320 10.128 -9.075 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.519 13.954 -10.518 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.693 11.675 -10.951 1.00 0.00 H new ATOM 368 N GLY A 34 5.578 13.765 -6.599 1.00 0.00 N ATOM 369 CA GLY A 34 6.609 13.904 -7.620 1.00 0.00 C ATOM 370 C GLY A 34 7.867 13.131 -7.242 1.00 0.00 C ATOM 371 O GLY A 34 8.503 12.508 -8.093 1.00 0.00 O ATOM 0 H GLY A 34 5.298 14.642 -6.160 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.230 13.541 -8.575 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.853 14.958 -7.753 1.00 0.00 H new ATOM 375 N ASN A 35 8.220 13.174 -5.963 1.00 0.00 N ATOM 376 CA ASN A 35 9.445 12.544 -5.483 1.00 0.00 C ATOM 377 C ASN A 35 9.330 11.025 -5.515 1.00 0.00 C ATOM 378 O ASN A 35 10.299 10.327 -5.813 1.00 0.00 O ATOM 379 CB ASN A 35 9.802 13.015 -4.086 1.00 0.00 C ATOM 380 CG ASN A 35 10.324 14.423 -4.037 1.00 0.00 C ATOM 381 OD1 ASN A 35 10.791 14.969 -5.043 1.00 0.00 O ATOM 382 ND2 ASN A 35 10.325 14.985 -2.855 1.00 0.00 N ATOM 0 H ASN A 35 7.674 13.639 -5.238 1.00 0.00 H new ATOM 0 HA ASN A 35 10.247 12.844 -6.157 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.919 12.942 -3.451 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.552 12.344 -3.667 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.724 15.916 -2.733 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.927 14.492 -2.056 1.00 0.00 H new ATOM 389 N LEU A 36 8.141 10.520 -5.206 1.00 0.00 N ATOM 390 CA LEU A 36 7.906 9.082 -5.170 1.00 0.00 C ATOM 391 C LEU A 36 7.430 8.568 -6.524 1.00 0.00 C ATOM 392 O LEU A 36 7.358 7.360 -6.750 1.00 0.00 O ATOM 393 CB LEU A 36 6.883 8.738 -4.080 1.00 0.00 C ATOM 394 CG LEU A 36 7.303 9.106 -2.652 1.00 0.00 C ATOM 395 CD1 LEU A 36 6.186 8.766 -1.674 1.00 0.00 C ATOM 396 CD2 LEU A 36 8.581 8.364 -2.290 1.00 0.00 C ATOM 0 H LEU A 36 7.324 11.086 -4.977 1.00 0.00 H new ATOM 0 HA LEU A 36 8.851 8.591 -4.936 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.947 9.247 -4.309 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.681 7.667 -4.118 1.00 0.00 H new ATOM 0 HG LEU A 36 7.492 10.178 -2.594 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.495 9.031 -0.663 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.288 9.325 -1.938 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.975 7.698 -1.720 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.879 8.626 -1.275 1.00 0.00 H new ATOM 0 HD22 LEU A 36 8.408 7.290 -2.351 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.373 8.644 -2.984 1.00 0.00 H new ATOM 408 N GLN A 37 7.105 9.493 -7.421 1.00 0.00 N ATOM 409 CA GLN A 37 6.700 9.137 -8.775 1.00 0.00 C ATOM 410 C GLN A 37 7.848 8.494 -9.542 1.00 0.00 C ATOM 411 O GLN A 37 7.653 7.521 -10.269 1.00 0.00 O ATOM 412 CB GLN A 37 6.205 10.375 -9.529 1.00 0.00 C ATOM 413 CG GLN A 37 5.734 10.094 -10.946 1.00 0.00 C ATOM 414 CD GLN A 37 5.294 11.352 -11.669 1.00 0.00 C ATOM 415 OE1 GLN A 37 5.431 12.464 -11.152 1.00 0.00 O ATOM 416 NE2 GLN A 37 4.756 11.185 -12.872 1.00 0.00 N ATOM 0 H GLN A 37 7.114 10.496 -7.234 1.00 0.00 H new ATOM 0 HA GLN A 37 5.888 8.414 -8.698 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.386 10.825 -8.968 1.00 0.00 H new ATOM 0 HB3 GLN A 37 7.009 11.111 -9.564 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.539 9.619 -11.506 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.906 9.386 -10.917 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.661 10.248 -13.263 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.438 11.994 -13.405 1.00 0.00 H new ATOM 425 N LYS A 38 9.047 9.044 -9.376 1.00 0.00 N ATOM 426 CA LYS A 38 10.212 8.583 -10.120 1.00 0.00 C ATOM 427 C LYS A 38 10.899 7.427 -9.404 1.00 0.00 C ATOM 428 O LYS A 38 11.656 6.669 -10.012 1.00 0.00 O ATOM 429 CB LYS A 38 11.200 9.730 -10.334 1.00 0.00 C ATOM 430 CG LYS A 38 10.673 10.857 -11.213 1.00 0.00 C ATOM 431 CD LYS A 38 11.709 11.958 -11.381 1.00 0.00 C ATOM 432 CE LYS A 38 11.195 13.070 -12.283 1.00 0.00 C ATOM 433 NZ LYS A 38 12.205 14.147 -12.470 1.00 0.00 N ATOM 0 H LYS A 38 9.236 9.811 -8.731 1.00 0.00 H new ATOM 0 HA LYS A 38 9.868 8.227 -11.091 1.00 0.00 H new ATOM 0 HB2 LYS A 38 11.477 10.141 -9.363 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.110 9.331 -10.782 1.00 0.00 H new ATOM 0 HG2 LYS A 38 10.399 10.461 -12.191 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.767 11.272 -10.772 1.00 0.00 H new ATOM 0 HD2 LYS A 38 11.967 12.369 -10.405 1.00 0.00 H new ATOM 0 HD3 LYS A 38 12.623 11.539 -11.802 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.925 12.654 -13.253 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.287 13.495 -11.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 11.815 14.885 -13.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 12.445 14.562 -11.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 13.062 13.748 -12.903 1.00 0.00 H new ATOM 447 N GLU A 39 10.632 7.296 -8.109 1.00 0.00 N ATOM 448 CA GLU A 39 11.322 6.315 -7.279 1.00 0.00 C ATOM 449 C GLU A 39 10.505 5.036 -7.143 1.00 0.00 C ATOM 450 O GLU A 39 11.059 3.939 -7.076 1.00 0.00 O ATOM 451 CB GLU A 39 11.618 6.899 -5.896 1.00 0.00 C ATOM 452 CG GLU A 39 12.604 8.058 -5.902 1.00 0.00 C ATOM 453 CD GLU A 39 12.823 8.595 -4.515 1.00 0.00 C ATOM 454 OE1 GLU A 39 12.218 8.090 -3.600 1.00 0.00 O ATOM 455 OE2 GLU A 39 13.678 9.435 -4.352 1.00 0.00 O ATOM 0 H GLU A 39 9.942 7.858 -7.611 1.00 0.00 H new ATOM 0 HA GLU A 39 12.264 6.067 -7.769 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.683 7.236 -5.449 1.00 0.00 H new ATOM 0 HB3 GLU A 39 12.010 6.108 -5.257 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.555 7.728 -6.321 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.230 8.853 -6.547 1.00 0.00 H new ATOM 462 N HIS A 40 9.185 5.184 -7.104 1.00 0.00 N ATOM 463 CA HIS A 40 8.295 4.059 -6.844 1.00 0.00 C ATOM 464 C HIS A 40 7.209 3.959 -7.906 1.00 0.00 C ATOM 465 O HIS A 40 6.790 2.863 -8.279 1.00 0.00 O ATOM 466 CB HIS A 40 7.660 4.181 -5.455 1.00 0.00 C ATOM 467 CG HIS A 40 8.650 4.117 -4.334 1.00 0.00 C ATOM 468 ND1 HIS A 40 9.279 5.238 -3.832 1.00 0.00 N ATOM 469 CD2 HIS A 40 9.119 3.069 -3.616 1.00 0.00 C ATOM 470 CE1 HIS A 40 10.092 4.881 -2.854 1.00 0.00 C ATOM 471 NE2 HIS A 40 10.014 3.571 -2.704 1.00 0.00 N ATOM 0 H HIS A 40 8.708 6.074 -7.249 1.00 0.00 H new ATOM 0 HA HIS A 40 8.894 3.149 -6.879 1.00 0.00 H new ATOM 0 HB2 HIS A 40 7.117 5.124 -5.395 1.00 0.00 H new ATOM 0 HB3 HIS A 40 6.928 3.383 -5.328 1.00 0.00 H new ATOM 0 HD2 HIS A 40 8.841 2.033 -3.738 1.00 0.00 H new ATOM 0 HE1 HIS A 40 10.715 5.547 -2.275 1.00 0.00 H new ATOM 0 HE2 HIS A 40 10.535 3.021 -2.021 1.00 0.00 H new ATOM 479 N GLY A 41 6.755 5.110 -8.391 1.00 0.00 N ATOM 480 CA GLY A 41 5.751 5.153 -9.449 1.00 0.00 C ATOM 481 C GLY A 41 4.342 5.135 -8.872 1.00 0.00 C ATOM 482 O GLY A 41 3.439 4.516 -9.435 1.00 0.00 O ATOM 0 H GLY A 41 7.066 6.026 -8.068 1.00 0.00 H new ATOM 0 HA2 GLY A 41 5.890 6.052 -10.049 1.00 0.00 H new ATOM 0 HA3 GLY A 41 5.885 4.301 -10.116 1.00 0.00 H new ATOM 486 N LEU A 42 4.160 5.816 -7.747 1.00 0.00 N ATOM 487 CA LEU A 42 2.851 5.910 -7.112 1.00 0.00 C ATOM 488 C LEU A 42 1.941 6.873 -7.866 1.00 0.00 C ATOM 489 O LEU A 42 2.398 7.880 -8.405 1.00 0.00 O ATOM 490 CB LEU A 42 3.002 6.353 -5.651 1.00 0.00 C ATOM 491 CG LEU A 42 3.769 5.378 -4.749 1.00 0.00 C ATOM 492 CD1 LEU A 42 3.922 5.967 -3.353 1.00 0.00 C ATOM 493 CD2 LEU A 42 3.031 4.048 -4.694 1.00 0.00 C ATOM 0 H LEU A 42 4.903 6.312 -7.255 1.00 0.00 H new ATOM 0 HA LEU A 42 2.390 4.922 -7.138 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.510 7.317 -5.631 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.008 6.507 -5.230 1.00 0.00 H new ATOM 0 HG LEU A 42 4.765 5.211 -5.160 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.468 5.267 -2.721 1.00 0.00 H new ATOM 0 HD12 LEU A 42 4.471 6.906 -3.413 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.936 6.150 -2.925 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.576 3.355 -4.053 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.030 4.204 -4.291 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.957 3.631 -5.698 1.00 0.00 H new ATOM 505 N GLY A 43 0.651 6.556 -7.899 1.00 0.00 N ATOM 506 CA GLY A 43 -0.317 7.359 -8.635 1.00 0.00 C ATOM 507 C GLY A 43 -0.700 8.611 -7.857 1.00 0.00 C ATOM 508 O GLY A 43 -0.406 8.728 -6.667 1.00 0.00 O ATOM 0 H GLY A 43 0.252 5.747 -7.423 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.101 7.642 -9.601 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -1.209 6.765 -8.835 1.00 0.00 H new ATOM 512 N LYS A 44 -1.358 9.544 -8.536 1.00 0.00 N ATOM 513 CA LYS A 44 -1.757 10.804 -7.917 1.00 0.00 C ATOM 514 C LYS A 44 -2.751 10.570 -6.787 1.00 0.00 C ATOM 515 O LYS A 44 -2.556 11.045 -5.667 1.00 0.00 O ATOM 516 CB LYS A 44 -2.359 11.746 -8.960 1.00 0.00 C ATOM 517 CG LYS A 44 -2.788 13.100 -8.410 1.00 0.00 C ATOM 518 CD LYS A 44 -3.341 13.994 -9.511 1.00 0.00 C ATOM 519 CE LYS A 44 -3.800 15.335 -8.958 1.00 0.00 C ATOM 520 NZ LYS A 44 -4.369 16.209 -10.018 1.00 0.00 N ATOM 0 H LYS A 44 -1.627 9.452 -9.516 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.864 11.267 -7.496 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.629 11.904 -9.754 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.223 11.261 -9.414 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.545 12.958 -7.639 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -1.937 13.588 -7.935 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.576 14.154 -10.270 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.177 13.495 -10.001 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.549 15.171 -8.183 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.958 15.840 -8.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -4.669 17.112 -9.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.647 16.388 -10.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.189 15.739 -10.452 1.00 0.00 H new ATOM 534 N ALA A 45 -3.818 9.837 -7.085 1.00 0.00 N ATOM 535 CA ALA A 45 -4.835 9.521 -6.089 1.00 0.00 C ATOM 536 C ALA A 45 -4.265 8.647 -4.979 1.00 0.00 C ATOM 537 O ALA A 45 -4.629 8.794 -3.812 1.00 0.00 O ATOM 538 CB ALA A 45 -6.027 8.841 -6.746 1.00 0.00 C ATOM 0 H ALA A 45 -4.001 9.450 -8.011 1.00 0.00 H new ATOM 0 HA ALA A 45 -5.170 10.456 -5.640 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -6.777 8.611 -5.990 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -6.458 9.506 -7.495 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -5.701 7.918 -7.225 1.00 0.00 H new ATOM 544 N ALA A 46 -3.371 7.738 -5.349 1.00 0.00 N ATOM 545 CA ALA A 46 -2.753 6.834 -4.386 1.00 0.00 C ATOM 546 C ALA A 46 -1.983 7.606 -3.323 1.00 0.00 C ATOM 547 O ALA A 46 -2.111 7.334 -2.129 1.00 0.00 O ATOM 548 CB ALA A 46 -1.838 5.848 -5.097 1.00 0.00 C ATOM 0 H ALA A 46 -3.057 7.607 -6.311 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.547 6.278 -3.887 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.384 5.180 -4.365 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.418 5.263 -5.811 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.056 6.393 -5.625 1.00 0.00 H new ATOM 554 N VAL A 47 -1.182 8.571 -3.763 1.00 0.00 N ATOM 555 CA VAL A 47 -0.360 9.360 -2.852 1.00 0.00 C ATOM 556 C VAL A 47 -1.220 10.265 -1.979 1.00 0.00 C ATOM 557 O VAL A 47 -1.044 10.320 -0.763 1.00 0.00 O ATOM 558 CB VAL A 47 0.663 10.219 -3.616 1.00 0.00 C ATOM 559 CG1 VAL A 47 1.334 11.210 -2.675 1.00 0.00 C ATOM 560 CG2 VAL A 47 1.703 9.338 -4.289 1.00 0.00 C ATOM 0 H VAL A 47 -1.084 8.826 -4.746 1.00 0.00 H new ATOM 0 HA VAL A 47 0.176 8.653 -2.218 1.00 0.00 H new ATOM 0 HB VAL A 47 0.134 10.778 -4.388 1.00 0.00 H new ATOM 0 HG11 VAL A 47 2.054 11.809 -3.231 1.00 0.00 H new ATOM 0 HG12 VAL A 47 0.580 11.864 -2.237 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.849 10.667 -1.882 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.418 9.963 -4.824 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.227 8.752 -3.534 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.211 8.666 -4.992 1.00 0.00 H new ATOM 570 N VAL A 48 -2.151 10.974 -2.608 1.00 0.00 N ATOM 571 CA VAL A 48 -2.985 11.940 -1.903 1.00 0.00 C ATOM 572 C VAL A 48 -3.866 11.254 -0.867 1.00 0.00 C ATOM 573 O VAL A 48 -3.992 11.724 0.264 1.00 0.00 O ATOM 574 CB VAL A 48 -3.877 12.734 -2.876 1.00 0.00 C ATOM 575 CG1 VAL A 48 -4.889 13.572 -2.109 1.00 0.00 C ATOM 576 CG2 VAL A 48 -3.028 13.620 -3.776 1.00 0.00 C ATOM 0 H VAL A 48 -2.347 10.898 -3.606 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.308 12.631 -1.400 1.00 0.00 H new ATOM 0 HB VAL A 48 -4.419 12.025 -3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -5.510 14.126 -2.813 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -5.519 12.919 -1.505 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -4.364 14.272 -1.459 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -3.675 14.173 -4.457 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -2.460 14.321 -3.165 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -2.340 13.001 -4.352 1.00 0.00 H new ATOM 586 N LYS A 49 -4.476 10.141 -1.260 1.00 0.00 N ATOM 587 CA LYS A 49 -5.342 9.385 -0.364 1.00 0.00 C ATOM 588 C LYS A 49 -4.542 8.730 0.754 1.00 0.00 C ATOM 589 O LYS A 49 -5.005 8.636 1.891 1.00 0.00 O ATOM 590 CB LYS A 49 -6.124 8.326 -1.142 1.00 0.00 C ATOM 591 CG LYS A 49 -7.205 8.886 -2.056 1.00 0.00 C ATOM 592 CD LYS A 49 -7.924 7.777 -2.809 1.00 0.00 C ATOM 593 CE LYS A 49 -8.991 8.338 -3.736 1.00 0.00 C ATOM 594 NZ LYS A 49 -9.699 7.263 -4.485 1.00 0.00 N ATOM 0 H LYS A 49 -4.386 9.742 -2.195 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.046 10.084 0.087 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.425 7.743 -1.742 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.585 7.639 -0.433 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -7.925 9.453 -1.466 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.758 9.581 -2.767 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.202 7.201 -3.389 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -8.382 7.090 -2.098 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -9.713 8.910 -3.154 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -8.531 9.030 -4.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -10.418 7.688 -5.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -9.015 6.733 -5.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -10.160 6.617 -3.813 1.00 0.00 H new ATOM 608 N ALA A 50 -3.336 8.276 0.425 1.00 0.00 N ATOM 609 CA ALA A 50 -2.448 7.673 1.411 1.00 0.00 C ATOM 610 C ALA A 50 -1.988 8.699 2.437 1.00 0.00 C ATOM 611 O ALA A 50 -1.849 8.389 3.621 1.00 0.00 O ATOM 612 CB ALA A 50 -1.252 7.031 0.725 1.00 0.00 C ATOM 0 H ALA A 50 -2.952 8.315 -0.519 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.005 6.899 1.938 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -0.598 6.585 1.475 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -1.598 6.258 0.039 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -0.701 7.789 0.169 1.00 0.00 H new ATOM 618 N LEU A 51 -1.750 9.923 1.978 1.00 0.00 N ATOM 619 CA LEU A 51 -1.363 11.013 2.865 1.00 0.00 C ATOM 620 C LEU A 51 -2.450 11.301 3.892 1.00 0.00 C ATOM 621 O LEU A 51 -2.170 11.447 5.083 1.00 0.00 O ATOM 622 CB LEU A 51 -1.053 12.275 2.050 1.00 0.00 C ATOM 623 CG LEU A 51 0.281 12.251 1.291 1.00 0.00 C ATOM 624 CD1 LEU A 51 0.326 13.386 0.278 1.00 0.00 C ATOM 625 CD2 LEU A 51 1.431 12.365 2.282 1.00 0.00 C ATOM 0 H LEU A 51 -1.819 10.185 0.995 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.465 10.708 3.403 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.858 12.432 1.332 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.054 13.132 2.723 1.00 0.00 H new ATOM 0 HG LEU A 51 0.376 11.309 0.751 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.276 13.360 -0.255 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.492 13.272 -0.433 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.226 14.340 0.796 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.378 12.348 1.743 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.344 13.301 2.834 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.395 11.528 2.979 1.00 0.00 H new ATOM 637 N ASP A 52 -3.692 11.381 3.426 1.00 0.00 N ATOM 638 CA ASP A 52 -4.829 11.606 4.309 1.00 0.00 C ATOM 639 C ASP A 52 -5.106 10.384 5.175 1.00 0.00 C ATOM 640 O ASP A 52 -5.519 10.507 6.327 1.00 0.00 O ATOM 641 CB ASP A 52 -6.075 11.970 3.498 1.00 0.00 C ATOM 642 CG ASP A 52 -6.071 13.385 2.938 1.00 0.00 C ATOM 643 OD1 ASP A 52 -5.270 14.175 3.379 1.00 0.00 O ATOM 644 OD2 ASP A 52 -6.756 13.622 1.972 1.00 0.00 O ATOM 0 H ASP A 52 -3.936 11.293 2.440 1.00 0.00 H new ATOM 0 HA ASP A 52 -4.579 12.439 4.966 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -6.174 11.266 2.672 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.954 11.845 4.130 1.00 0.00 H new ATOM 649 N GLN A 53 -4.876 9.202 4.611 1.00 0.00 N ATOM 650 CA GLN A 53 -5.064 7.955 5.343 1.00 0.00 C ATOM 651 C GLN A 53 -4.103 7.856 6.520 1.00 0.00 C ATOM 652 O GLN A 53 -4.495 7.479 7.624 1.00 0.00 O ATOM 653 CB GLN A 53 -4.870 6.754 4.414 1.00 0.00 C ATOM 654 CG GLN A 53 -5.097 5.408 5.080 1.00 0.00 C ATOM 655 CD GLN A 53 -6.526 5.234 5.559 1.00 0.00 C ATOM 656 OE1 GLN A 53 -7.471 5.711 4.925 1.00 0.00 O ATOM 657 NE2 GLN A 53 -6.691 4.552 6.687 1.00 0.00 N ATOM 0 H GLN A 53 -4.559 9.082 3.649 1.00 0.00 H new ATOM 0 HA GLN A 53 -6.083 7.949 5.729 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.552 6.848 3.569 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -3.858 6.781 4.010 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -4.853 4.612 4.377 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -4.418 5.305 5.926 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -5.880 4.175 7.178 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -7.628 4.405 7.062 1.00 0.00 H new ATOM 666 N LEU A 54 -2.842 8.196 6.277 1.00 0.00 N ATOM 667 CA LEU A 54 -1.827 8.174 7.323 1.00 0.00 C ATOM 668 C LEU A 54 -2.147 9.179 8.422 1.00 0.00 C ATOM 669 O LEU A 54 -2.070 8.861 9.610 1.00 0.00 O ATOM 670 CB LEU A 54 -0.443 8.459 6.726 1.00 0.00 C ATOM 671 CG LEU A 54 0.123 7.349 5.832 1.00 0.00 C ATOM 672 CD1 LEU A 54 1.341 7.860 5.074 1.00 0.00 C ATOM 673 CD2 LEU A 54 0.485 6.143 6.684 1.00 0.00 C ATOM 0 H LEU A 54 -2.498 8.491 5.363 1.00 0.00 H new ATOM 0 HA LEU A 54 -1.822 7.179 7.768 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -0.498 9.379 6.144 1.00 0.00 H new ATOM 0 HB3 LEU A 54 0.257 8.639 7.542 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.631 7.049 5.104 1.00 0.00 H new ATOM 0 HD11 LEU A 54 1.736 7.065 4.442 1.00 0.00 H new ATOM 0 HD12 LEU A 54 1.053 8.708 4.453 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.106 8.173 5.784 1.00 0.00 H new ATOM 0 HD21 LEU A 54 0.887 5.355 6.047 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.234 6.431 7.422 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.406 5.778 7.195 1.00 0.00 H new ATOM 685 N ALA A 55 -2.506 10.393 8.021 1.00 0.00 N ATOM 686 CA ALA A 55 -2.836 11.449 8.971 1.00 0.00 C ATOM 687 C ALA A 55 -4.082 11.097 9.774 1.00 0.00 C ATOM 688 O ALA A 55 -4.192 11.443 10.950 1.00 0.00 O ATOM 689 CB ALA A 55 -3.025 12.774 8.247 1.00 0.00 C ATOM 0 H ALA A 55 -2.576 10.671 7.042 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.004 11.547 9.669 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.271 13.552 8.970 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.104 13.039 7.728 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -3.836 12.681 7.524 1.00 0.00 H new ATOM 695 N GLN A 56 -5.018 10.406 9.132 1.00 0.00 N ATOM 696 CA GLN A 56 -6.231 9.952 9.802 1.00 0.00 C ATOM 697 C GLN A 56 -5.915 8.897 10.855 1.00 0.00 C ATOM 698 O GLN A 56 -6.529 8.868 11.922 1.00 0.00 O ATOM 699 CB GLN A 56 -7.226 9.386 8.785 1.00 0.00 C ATOM 700 CG GLN A 56 -8.569 8.997 9.379 1.00 0.00 C ATOM 701 CD GLN A 56 -9.308 10.186 9.965 1.00 0.00 C ATOM 702 OE1 GLN A 56 -9.388 11.251 9.347 1.00 0.00 O ATOM 703 NE2 GLN A 56 -9.851 10.012 11.164 1.00 0.00 N ATOM 0 H GLN A 56 -4.960 10.148 8.147 1.00 0.00 H new ATOM 0 HA GLN A 56 -6.678 10.813 10.298 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -7.388 10.126 8.002 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -6.784 8.510 8.310 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -9.184 8.534 8.607 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -8.416 8.248 10.156 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -9.760 9.114 11.639 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -10.359 10.776 11.610 1.00 0.00 H new ATOM 712 N GLU A 57 -4.955 8.032 10.549 1.00 0.00 N ATOM 713 CA GLU A 57 -4.550 6.977 11.471 1.00 0.00 C ATOM 714 C GLU A 57 -3.650 7.523 12.572 1.00 0.00 C ATOM 715 O GLU A 57 -3.490 6.902 13.622 1.00 0.00 O ATOM 716 CB GLU A 57 -3.838 5.851 10.719 1.00 0.00 C ATOM 717 CG GLU A 57 -4.733 5.059 9.776 1.00 0.00 C ATOM 718 CD GLU A 57 -3.940 4.060 8.981 1.00 0.00 C ATOM 719 OE1 GLU A 57 -2.772 3.909 9.248 1.00 0.00 O ATOM 720 OE2 GLU A 57 -4.525 3.366 8.184 1.00 0.00 O ATOM 0 H GLU A 57 -4.442 8.040 9.668 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.451 6.577 11.935 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.015 6.277 10.146 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.400 5.166 11.445 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -5.502 4.542 10.350 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -5.245 5.742 9.098 1.00 0.00 H new ATOM 727 N GLY A 58 -3.065 8.690 12.325 1.00 0.00 N ATOM 728 CA GLY A 58 -2.179 9.323 13.295 1.00 0.00 C ATOM 729 C GLY A 58 -0.728 8.929 13.056 1.00 0.00 C ATOM 730 O GLY A 58 0.105 9.012 13.959 1.00 0.00 O ATOM 0 H GLY A 58 -3.189 9.217 11.461 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -2.280 10.406 13.230 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -2.475 9.035 14.304 1.00 0.00 H new ATOM 734 N LYS A 59 -0.431 8.500 11.834 1.00 0.00 N ATOM 735 CA LYS A 59 0.924 8.099 11.471 1.00 0.00 C ATOM 736 C LYS A 59 1.775 9.306 11.101 1.00 0.00 C ATOM 737 O LYS A 59 2.977 9.334 11.365 1.00 0.00 O ATOM 738 CB LYS A 59 0.894 7.101 10.313 1.00 0.00 C ATOM 739 CG LYS A 59 0.100 5.832 10.595 1.00 0.00 C ATOM 740 CD LYS A 59 0.746 5.010 11.701 1.00 0.00 C ATOM 741 CE LYS A 59 -0.044 3.739 11.979 1.00 0.00 C ATOM 742 NZ LYS A 59 0.581 2.921 13.054 1.00 0.00 N ATOM 0 H LYS A 59 -1.111 8.421 11.078 1.00 0.00 H new ATOM 0 HA LYS A 59 1.374 7.619 12.340 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.471 7.592 9.437 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.918 6.826 10.060 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -0.919 6.094 10.881 1.00 0.00 H new ATOM 0 HG3 LYS A 59 0.032 5.234 9.687 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.766 4.752 11.417 1.00 0.00 H new ATOM 0 HD3 LYS A 59 0.810 5.607 12.611 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -1.062 4.000 12.267 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -0.113 3.147 11.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 0.013 2.064 13.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.544 2.650 12.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.624 3.476 13.932 1.00 0.00 H new ATOM 756 N ILE A 60 1.145 10.303 10.489 1.00 0.00 N ATOM 757 CA ILE A 60 1.829 11.544 10.142 1.00 0.00 C ATOM 758 C ILE A 60 0.990 12.759 10.517 1.00 0.00 C ATOM 759 O ILE A 60 -0.206 12.640 10.786 1.00 0.00 O ATOM 760 CB ILE A 60 2.161 11.604 8.640 1.00 0.00 C ATOM 761 CG1 ILE A 60 0.876 11.601 7.808 1.00 0.00 C ATOM 762 CG2 ILE A 60 3.057 10.440 8.246 1.00 0.00 C ATOM 763 CD1 ILE A 60 1.109 11.757 6.323 1.00 0.00 C ATOM 0 H ILE A 60 0.161 10.276 10.223 1.00 0.00 H new ATOM 0 HA ILE A 60 2.759 11.560 10.711 1.00 0.00 H new ATOM 0 HB ILE A 60 2.697 12.532 8.441 1.00 0.00 H new ATOM 0 HG12 ILE A 60 0.341 10.668 7.986 1.00 0.00 H new ATOM 0 HG13 ILE A 60 0.230 12.409 8.152 1.00 0.00 H new ATOM 0 HG21 ILE A 60 3.282 10.498 7.181 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.985 10.486 8.816 1.00 0.00 H new ATOM 0 HG23 ILE A 60 2.547 9.500 8.458 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.152 11.745 5.801 1.00 0.00 H new ATOM 0 HD12 ILE A 60 1.615 12.703 6.132 1.00 0.00 H new ATOM 0 HD13 ILE A 60 1.728 10.935 5.964 1.00 0.00 H new ATOM 775 N LYS A 61 1.623 13.926 10.533 1.00 0.00 N ATOM 776 CA LYS A 61 0.915 15.178 10.772 1.00 0.00 C ATOM 777 C LYS A 61 0.709 15.950 9.475 1.00 0.00 C ATOM 778 O LYS A 61 1.418 15.732 8.492 1.00 0.00 O ATOM 779 CB LYS A 61 1.675 16.039 11.781 1.00 0.00 C ATOM 780 CG LYS A 61 1.766 15.440 13.178 1.00 0.00 C ATOM 781 CD LYS A 61 2.510 16.365 14.130 1.00 0.00 C ATOM 782 CE LYS A 61 2.474 15.837 15.557 1.00 0.00 C ATOM 783 NZ LYS A 61 3.287 16.673 16.481 1.00 0.00 N ATOM 0 H LYS A 61 2.626 14.031 10.383 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.065 14.934 11.183 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.684 16.211 11.406 1.00 0.00 H new ATOM 0 HB3 LYS A 61 1.190 17.013 11.847 1.00 0.00 H new ATOM 0 HG2 LYS A 61 0.763 15.251 13.561 1.00 0.00 H new ATOM 0 HG3 LYS A 61 2.275 14.478 13.131 1.00 0.00 H new ATOM 0 HD2 LYS A 61 3.545 16.469 13.805 1.00 0.00 H new ATOM 0 HD3 LYS A 61 2.064 17.359 14.097 1.00 0.00 H new ATOM 0 HE2 LYS A 61 1.442 15.808 15.907 1.00 0.00 H new ATOM 0 HE3 LYS A 61 2.845 14.812 15.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 3.235 16.279 17.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 4.277 16.680 16.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 2.918 17.645 16.485 1.00 0.00 H new ATOM 797 N GLU A 62 -0.266 16.853 9.478 1.00 0.00 N ATOM 798 CA GLU A 62 -0.641 17.581 8.272 1.00 0.00 C ATOM 799 C GLU A 62 -0.934 19.043 8.580 1.00 0.00 C ATOM 800 O GLU A 62 -1.443 19.372 9.651 1.00 0.00 O ATOM 801 CB GLU A 62 -1.856 16.929 7.608 1.00 0.00 C ATOM 802 CG GLU A 62 -3.138 17.013 8.424 1.00 0.00 C ATOM 803 CD GLU A 62 -4.291 16.382 7.694 1.00 0.00 C ATOM 804 OE1 GLU A 62 -4.082 15.870 6.622 1.00 0.00 O ATOM 805 OE2 GLU A 62 -5.357 16.313 8.258 1.00 0.00 O ATOM 0 H GLU A 62 -0.812 17.098 10.304 1.00 0.00 H new ATOM 0 HA GLU A 62 0.202 17.541 7.583 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.024 17.402 6.640 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.630 15.880 7.415 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -2.995 16.515 9.383 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -3.368 18.057 8.638 1.00 0.00 H new ATOM 915 N LYS A 69 -1.569 21.426 0.634 1.00 0.00 N ATOM 916 CA LYS A 69 -1.353 20.817 1.941 1.00 0.00 C ATOM 917 C LYS A 69 0.058 20.257 2.062 1.00 0.00 C ATOM 918 O LYS A 69 0.636 19.787 1.082 1.00 0.00 O ATOM 919 CB LYS A 69 -2.381 19.712 2.193 1.00 0.00 C ATOM 920 CG LYS A 69 -3.816 20.204 2.325 1.00 0.00 C ATOM 921 CD LYS A 69 -4.771 19.056 2.614 1.00 0.00 C ATOM 922 CE LYS A 69 -6.209 19.544 2.721 1.00 0.00 C ATOM 923 NZ LYS A 69 -7.156 18.430 2.989 1.00 0.00 N ATOM 0 HA LYS A 69 -1.476 21.594 2.695 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -2.330 18.993 1.376 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -2.107 19.179 3.104 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -3.878 20.941 3.126 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -4.116 20.707 1.405 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -4.696 18.310 1.823 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -4.482 18.565 3.543 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -6.283 20.283 3.519 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -6.492 20.045 1.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -8.124 18.805 3.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -7.105 17.737 2.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -6.903 17.967 3.885 1.00 0.00 H new ATOM 937 N ILE A 70 0.609 20.311 3.270 1.00 0.00 N ATOM 938 CA ILE A 70 1.958 19.818 3.519 1.00 0.00 C ATOM 939 C ILE A 70 1.968 18.786 4.639 1.00 0.00 C ATOM 940 O ILE A 70 1.373 18.996 5.697 1.00 0.00 O ATOM 941 CB ILE A 70 2.920 20.964 3.881 1.00 0.00 C ATOM 942 CG1 ILE A 70 3.058 21.936 2.706 1.00 0.00 C ATOM 943 CG2 ILE A 70 4.279 20.410 4.281 1.00 0.00 C ATOM 944 CD1 ILE A 70 3.939 23.129 3.000 1.00 0.00 C ATOM 0 H ILE A 70 0.141 20.692 4.093 1.00 0.00 H new ATOM 0 HA ILE A 70 2.298 19.350 2.595 1.00 0.00 H new ATOM 0 HB ILE A 70 2.508 21.508 4.731 1.00 0.00 H new ATOM 0 HG12 ILE A 70 3.464 21.399 1.849 1.00 0.00 H new ATOM 0 HG13 ILE A 70 2.067 22.290 2.421 1.00 0.00 H new ATOM 0 HG21 ILE A 70 4.947 21.233 4.534 1.00 0.00 H new ATOM 0 HG22 ILE A 70 4.165 19.756 5.146 1.00 0.00 H new ATOM 0 HG23 ILE A 70 4.700 19.843 3.450 1.00 0.00 H new ATOM 0 HD11 ILE A 70 3.988 23.771 2.120 1.00 0.00 H new ATOM 0 HD12 ILE A 70 3.524 23.691 3.837 1.00 0.00 H new ATOM 0 HD13 ILE A 70 4.942 22.787 3.255 1.00 0.00 H new ATOM 956 N TYR A 71 2.649 17.670 4.402 1.00 0.00 N ATOM 957 CA TYR A 71 2.625 16.545 5.330 1.00 0.00 C ATOM 958 C TYR A 71 4.023 16.224 5.844 1.00 0.00 C ATOM 959 O TYR A 71 5.014 16.440 5.147 1.00 0.00 O ATOM 960 CB TYR A 71 2.015 15.311 4.661 1.00 0.00 C ATOM 961 CG TYR A 71 0.607 15.524 4.150 1.00 0.00 C ATOM 962 CD1 TYR A 71 0.377 16.158 2.938 1.00 0.00 C ATOM 963 CD2 TYR A 71 -0.488 15.087 4.881 1.00 0.00 C ATOM 964 CE1 TYR A 71 -0.907 16.355 2.466 1.00 0.00 C ATOM 965 CE2 TYR A 71 -1.776 15.278 4.420 1.00 0.00 C ATOM 966 CZ TYR A 71 -1.981 15.912 3.212 1.00 0.00 C ATOM 967 OH TYR A 71 -3.262 16.104 2.747 1.00 0.00 O ATOM 0 H TYR A 71 3.225 17.520 3.574 1.00 0.00 H new ATOM 0 HA TYR A 71 2.006 16.829 6.181 1.00 0.00 H new ATOM 0 HB2 TYR A 71 2.651 15.009 3.829 1.00 0.00 H new ATOM 0 HB3 TYR A 71 2.011 14.487 5.375 1.00 0.00 H new ATOM 0 HD1 TYR A 71 1.216 16.504 2.353 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -0.331 14.589 5.826 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -1.069 16.852 1.521 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -2.618 14.933 5.002 1.00 0.00 H new ATOM 0 HH TYR A 71 -3.836 15.373 3.058 1.00 0.00 H new ATOM 977 N PHE A 72 4.094 15.709 7.065 1.00 0.00 N ATOM 978 CA PHE A 72 5.362 15.269 7.638 1.00 0.00 C ATOM 979 C PHE A 72 5.139 14.273 8.770 1.00 0.00 C ATOM 980 O PHE A 72 4.125 14.327 9.465 1.00 0.00 O ATOM 981 CB PHE A 72 6.166 16.468 8.142 1.00 0.00 C ATOM 982 CG PHE A 72 5.493 17.225 9.253 1.00 0.00 C ATOM 983 CD1 PHE A 72 4.574 18.225 8.973 1.00 0.00 C ATOM 984 CD2 PHE A 72 5.777 16.936 10.580 1.00 0.00 C ATOM 985 CE1 PHE A 72 3.955 18.922 9.992 1.00 0.00 C ATOM 986 CE2 PHE A 72 5.159 17.632 11.601 1.00 0.00 C ATOM 987 CZ PHE A 72 4.248 18.625 11.308 1.00 0.00 C ATOM 0 H PHE A 72 3.289 15.585 7.679 1.00 0.00 H new ATOM 0 HA PHE A 72 5.928 14.769 6.852 1.00 0.00 H new ATOM 0 HB2 PHE A 72 7.139 16.121 8.489 1.00 0.00 H new ATOM 0 HB3 PHE A 72 6.348 17.148 7.310 1.00 0.00 H new ATOM 0 HD1 PHE A 72 4.339 18.462 7.946 1.00 0.00 H new ATOM 0 HD2 PHE A 72 6.489 16.159 10.817 1.00 0.00 H new ATOM 0 HE1 PHE A 72 3.242 19.699 9.759 1.00 0.00 H new ATOM 0 HE2 PHE A 72 5.390 17.398 12.630 1.00 0.00 H new ATOM 0 HZ PHE A 72 3.765 19.169 12.106 1.00 0.00 H new ATOM 997 N ALA A 73 6.092 13.366 8.948 1.00 0.00 N ATOM 998 CA ALA A 73 6.013 12.371 10.012 1.00 0.00 C ATOM 999 C ALA A 73 6.535 12.931 11.329 1.00 0.00 C ATOM 1000 O ALA A 73 7.475 13.725 11.347 1.00 0.00 O ATOM 1001 CB ALA A 73 6.782 11.117 9.623 1.00 0.00 C ATOM 0 H ALA A 73 6.929 13.299 8.369 1.00 0.00 H new ATOM 0 HA ALA A 73 4.964 12.109 10.152 1.00 0.00 H new ATOM 0 HB1 ALA A 73 6.714 10.384 10.427 1.00 0.00 H new ATOM 0 HB2 ALA A 73 6.356 10.697 8.712 1.00 0.00 H new ATOM 0 HB3 ALA A 73 7.828 11.370 9.451 1.00 0.00 H new