USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 480 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 24 THR OG1 : rot 180:sc= -0.133 USER MOD Set 1.2: A 40 HIS :FLIP no HD1:sc= -1.14 F(o=-1.8,f=-1.3) USER MOD Set 2.1: A 26 GLN : amide:sc= -4.43! C(o=-4.7!,f=-5.4!) USER MOD Set 2.2: A 32 CYS SG : rot -140:sc= -0.248 USER MOD Single : A 10 TYR OH : rot 180:sc= -1.08 USER MOD Single : A 12 GLN : amide:sc= -0.016 X(o=-0.016,f=0) USER MOD Single : A 13 THR OG1 : rot 30:sc= 0.17 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0022 USER MOD Single : A 27 MET CE :methyl -171:sc= -1.14 (180deg=-1.18) USER MOD Single : A 35 ASN : amide:sc= -1.11 K(o=-1.1,f=-2) USER MOD Single : A 41 THR OG1 : rot 148:sc= -0.288 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0.072 USER MOD Single : A 48 CYS SG : rot 180:sc= -1.23 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -2.48 X(o=-2.5,f=-2.1) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 122 N TYR A 10 -6.185 5.296 -7.476 1.00 0.00 N ATOM 123 CA TYR A 10 -6.175 4.956 -6.031 1.00 0.00 C ATOM 124 C TYR A 10 -6.829 3.592 -5.803 1.00 0.00 C ATOM 125 O TYR A 10 -7.547 3.089 -6.666 1.00 0.00 O ATOM 126 CB TYR A 10 -6.946 6.034 -5.257 1.00 0.00 C ATOM 127 CG TYR A 10 -6.867 5.877 -3.729 1.00 0.00 C ATOM 128 CD1 TYR A 10 -5.679 6.273 -3.083 1.00 0.00 C ATOM 129 CD2 TYR A 10 -7.978 5.387 -3.008 1.00 0.00 C ATOM 130 CE1 TYR A 10 -5.605 6.197 -1.680 1.00 0.00 C ATOM 131 CE2 TYR A 10 -7.891 5.282 -1.604 1.00 0.00 C ATOM 132 CZ TYR A 10 -6.710 5.684 -0.961 1.00 0.00 C ATOM 133 OH TYR A 10 -6.535 5.425 0.366 1.00 0.00 O ATOM 0 HA TYR A 10 -5.144 4.912 -5.679 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.557 7.014 -5.533 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.992 6.009 -5.562 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.837 6.630 -3.657 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -8.881 5.097 -3.524 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.718 6.526 -1.160 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.722 4.897 -1.031 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.370 5.078 0.744 1.00 0.00 H new ATOM 143 N ILE A 11 -6.565 3.013 -4.634 1.00 0.00 N ATOM 144 CA ILE A 11 -7.193 1.748 -4.243 1.00 0.00 C ATOM 145 C ILE A 11 -8.728 1.870 -4.162 1.00 0.00 C ATOM 146 O ILE A 11 -9.327 2.132 -3.123 1.00 0.00 O ATOM 147 CB ILE A 11 -6.534 1.143 -2.992 1.00 0.00 C ATOM 148 CG1 ILE A 11 -6.993 -0.286 -2.749 1.00 0.00 C ATOM 149 CG2 ILE A 11 -6.785 1.959 -1.711 1.00 0.00 C ATOM 150 CD1 ILE A 11 -6.961 -1.193 -3.990 1.00 0.00 C ATOM 0 H ILE A 11 -5.922 3.396 -3.941 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.010 1.022 -5.035 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.465 1.163 -3.206 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.364 -0.728 -1.977 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.010 -0.265 -2.358 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.292 1.475 -0.868 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.385 2.965 -1.836 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.857 2.016 -1.520 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.305 -2.191 -3.720 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.614 -0.780 -4.759 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.942 -1.251 -4.372 1.00 0.00 H new ATOM 162 N GLN A 12 -9.330 1.638 -5.324 1.00 0.00 N ATOM 163 CA GLN A 12 -10.797 1.669 -5.465 1.00 0.00 C ATOM 164 C GLN A 12 -11.502 0.629 -4.590 1.00 0.00 C ATOM 165 O GLN A 12 -12.667 0.799 -4.256 1.00 0.00 O ATOM 166 CB GLN A 12 -11.202 1.510 -6.930 1.00 0.00 C ATOM 167 CG GLN A 12 -11.130 2.856 -7.660 1.00 0.00 C ATOM 168 CD GLN A 12 -12.385 3.067 -8.520 1.00 0.00 C ATOM 169 OE1 GLN A 12 -12.354 3.075 -9.747 1.00 0.00 O ATOM 170 NE2 GLN A 12 -13.511 3.250 -7.876 1.00 0.00 N ATOM 0 H GLN A 12 -8.831 1.425 -6.188 1.00 0.00 H new ATOM 0 HA GLN A 12 -11.125 2.646 -5.111 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -10.545 0.790 -7.418 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -12.214 1.111 -6.992 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.038 3.665 -6.936 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.241 2.888 -8.289 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.522 3.241 -6.856 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -14.376 3.402 -8.394 1.00 0.00 H new ATOM 179 N THR A 13 -10.707 -0.352 -4.163 1.00 0.00 N ATOM 180 CA THR A 13 -11.121 -1.453 -3.272 1.00 0.00 C ATOM 181 C THR A 13 -10.009 -1.905 -2.321 1.00 0.00 C ATOM 182 O THR A 13 -9.114 -2.648 -2.712 1.00 0.00 O ATOM 183 CB THR A 13 -11.774 -2.574 -4.090 1.00 0.00 C ATOM 184 OG1 THR A 13 -13.149 -2.210 -4.119 1.00 0.00 O ATOM 185 CG2 THR A 13 -11.626 -4.023 -3.592 1.00 0.00 C ATOM 0 H THR A 13 -9.725 -0.411 -4.432 1.00 0.00 H new ATOM 0 HA THR A 13 -11.888 -1.084 -2.591 1.00 0.00 H new ATOM 0 HB THR A 13 -11.263 -2.626 -5.051 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.230 -1.234 -4.083 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.141 -4.697 -4.276 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.569 -4.287 -3.550 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.062 -4.112 -2.597 1.00 0.00 H new ATOM 193 N PRO A 14 -10.102 -1.474 -1.056 1.00 0.00 N ATOM 194 CA PRO A 14 -9.136 -1.884 -0.032 1.00 0.00 C ATOM 195 C PRO A 14 -9.245 -3.370 0.337 1.00 0.00 C ATOM 196 O PRO A 14 -10.219 -3.796 0.943 1.00 0.00 O ATOM 197 CB PRO A 14 -9.419 -0.967 1.158 1.00 0.00 C ATOM 198 CG PRO A 14 -10.783 -0.314 0.940 1.00 0.00 C ATOM 199 CD PRO A 14 -11.089 -0.497 -0.534 1.00 0.00 C ATOM 0 HA PRO A 14 -8.112 -1.785 -0.391 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.414 -1.537 2.087 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.643 -0.207 1.246 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.546 -0.783 1.560 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -10.760 0.742 1.208 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -12.106 -0.861 -0.676 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -11.013 0.451 -1.066 1.00 0.00 H new ATOM 207 N LEU A 15 -8.250 -4.127 -0.091 1.00 0.00 N ATOM 208 CA LEU A 15 -8.260 -5.579 0.144 1.00 0.00 C ATOM 209 C LEU A 15 -7.357 -5.994 1.321 1.00 0.00 C ATOM 210 O LEU A 15 -6.394 -5.300 1.591 1.00 0.00 O ATOM 211 CB LEU A 15 -7.932 -6.327 -1.163 1.00 0.00 C ATOM 212 CG LEU A 15 -6.652 -5.838 -1.844 1.00 0.00 C ATOM 213 CD1 LEU A 15 -5.830 -7.077 -2.150 1.00 0.00 C ATOM 214 CD2 LEU A 15 -6.980 -5.108 -3.142 1.00 0.00 C ATOM 0 H LEU A 15 -7.434 -3.779 -0.595 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.266 -5.869 0.448 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.836 -7.391 -0.948 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.767 -6.216 -1.855 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.112 -5.143 -1.201 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.901 -6.785 -2.639 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.603 -7.601 -1.222 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.396 -7.735 -2.809 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.057 -4.768 -3.611 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.503 -5.785 -3.818 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.615 -4.249 -2.926 1.00 0.00 H new ATOM 226 N PRO A 16 -7.664 -7.054 2.073 1.00 0.00 N ATOM 227 CA PRO A 16 -6.855 -7.421 3.257 1.00 0.00 C ATOM 228 C PRO A 16 -5.447 -7.860 2.831 1.00 0.00 C ATOM 229 O PRO A 16 -5.283 -8.452 1.768 1.00 0.00 O ATOM 230 CB PRO A 16 -7.632 -8.540 3.938 1.00 0.00 C ATOM 231 CG PRO A 16 -8.475 -9.175 2.832 1.00 0.00 C ATOM 232 CD PRO A 16 -8.707 -8.068 1.799 1.00 0.00 C ATOM 0 HA PRO A 16 -6.704 -6.584 3.939 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.959 -9.270 4.388 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.261 -8.151 4.739 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.959 -10.025 2.386 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.421 -9.547 3.226 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.623 -8.454 0.783 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.705 -7.642 1.897 1.00 0.00 H new ATOM 240 N SER A 17 -4.472 -7.656 3.718 1.00 0.00 N ATOM 241 CA SER A 17 -3.079 -8.121 3.535 1.00 0.00 C ATOM 242 C SER A 17 -2.924 -9.618 3.233 1.00 0.00 C ATOM 243 O SER A 17 -1.987 -10.020 2.555 1.00 0.00 O ATOM 244 CB SER A 17 -2.192 -7.745 4.714 1.00 0.00 C ATOM 245 OG SER A 17 -2.877 -8.043 5.922 1.00 0.00 O ATOM 0 H SER A 17 -4.620 -7.159 4.596 1.00 0.00 H new ATOM 0 HA SER A 17 -2.750 -7.593 2.640 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.252 -8.295 4.669 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.943 -6.685 4.674 1.00 0.00 H new ATOM 0 HG SER A 17 -2.311 -7.805 6.686 1.00 0.00 H new ATOM 251 N ARG A 18 -3.995 -10.370 3.500 1.00 0.00 N ATOM 252 CA ARG A 18 -4.134 -11.790 3.102 1.00 0.00 C ATOM 253 C ARG A 18 -4.092 -12.011 1.580 1.00 0.00 C ATOM 254 O ARG A 18 -3.905 -13.129 1.104 1.00 0.00 O ATOM 255 CB ARG A 18 -5.465 -12.328 3.627 1.00 0.00 C ATOM 256 CG ARG A 18 -5.224 -13.678 4.291 1.00 0.00 C ATOM 257 CD ARG A 18 -6.527 -14.455 4.320 1.00 0.00 C ATOM 258 NE ARG A 18 -6.529 -15.404 5.442 1.00 0.00 N ATOM 259 CZ ARG A 18 -7.612 -16.051 5.895 1.00 0.00 C ATOM 260 NH1 ARG A 18 -8.787 -15.924 5.300 1.00 0.00 N ATOM 261 NH2 ARG A 18 -7.518 -16.840 6.949 1.00 0.00 N ATOM 0 H ARG A 18 -4.806 -10.013 4.005 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.281 -12.317 3.531 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.899 -11.629 4.342 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.178 -12.432 2.809 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.465 -14.237 3.743 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.847 -13.537 5.304 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.367 -13.767 4.415 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.660 -14.992 3.381 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.641 -15.584 5.911 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.881 -15.325 4.480 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.598 -16.425 5.661 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.621 -16.958 7.420 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.343 -17.332 7.293 1.00 0.00 H new ATOM 275 N ALA A 19 -4.357 -10.945 0.827 1.00 0.00 N ATOM 276 CA ALA A 19 -4.270 -10.955 -0.645 1.00 0.00 C ATOM 277 C ALA A 19 -3.043 -10.183 -1.153 1.00 0.00 C ATOM 278 O ALA A 19 -2.810 -10.124 -2.356 1.00 0.00 O ATOM 279 CB ALA A 19 -5.579 -10.363 -1.180 1.00 0.00 C ATOM 0 H ALA A 19 -4.639 -10.045 1.214 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.140 -11.975 -1.008 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.555 -10.352 -2.270 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.418 -10.971 -0.841 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.696 -9.344 -0.810 1.00 0.00 H new ATOM 285 N ILE A 20 -2.204 -9.703 -0.235 1.00 0.00 N ATOM 286 CA ILE A 20 -0.976 -8.978 -0.565 1.00 0.00 C ATOM 287 C ILE A 20 0.208 -9.930 -0.365 1.00 0.00 C ATOM 288 O ILE A 20 0.542 -10.330 0.747 1.00 0.00 O ATOM 289 CB ILE A 20 -0.886 -7.714 0.307 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.857 -6.635 -0.171 1.00 0.00 C ATOM 291 CG2 ILE A 20 0.520 -7.114 0.326 1.00 0.00 C ATOM 292 CD1 ILE A 20 -3.334 -6.840 0.133 1.00 0.00 C ATOM 0 H ILE A 20 -2.359 -9.807 0.768 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.967 -8.646 -1.603 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.148 -8.036 1.315 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.551 -5.686 0.270 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.746 -6.536 -1.251 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.527 -6.224 0.956 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.223 -7.846 0.724 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.814 -6.843 -0.688 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.907 -6.001 -0.262 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.676 -7.764 -0.332 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.478 -6.902 1.212 1.00 0.00 H new ATOM 304 N VAL A 21 0.863 -10.142 -1.495 1.00 0.00 N ATOM 305 CA VAL A 21 2.059 -10.995 -1.551 1.00 0.00 C ATOM 306 C VAL A 21 3.365 -10.191 -1.524 1.00 0.00 C ATOM 307 O VAL A 21 4.290 -10.506 -0.783 1.00 0.00 O ATOM 308 CB VAL A 21 2.009 -11.987 -2.733 1.00 0.00 C ATOM 309 CG1 VAL A 21 0.931 -13.053 -2.474 1.00 0.00 C ATOM 310 CG2 VAL A 21 1.797 -11.365 -4.119 1.00 0.00 C ATOM 0 H VAL A 21 0.593 -9.738 -2.392 1.00 0.00 H new ATOM 0 HA VAL A 21 2.052 -11.589 -0.637 1.00 0.00 H new ATOM 0 HB VAL A 21 3.006 -12.426 -2.771 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.900 -13.750 -3.311 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.168 -13.595 -1.559 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.040 -12.570 -2.368 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.779 -12.153 -4.872 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.850 -10.826 -4.135 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.612 -10.674 -4.336 1.00 0.00 H new ATOM 320 N GLY A 22 3.365 -9.083 -2.271 1.00 0.00 N ATOM 321 CA GLY A 22 4.517 -8.168 -2.368 1.00 0.00 C ATOM 322 C GLY A 22 3.989 -6.744 -2.469 1.00 0.00 C ATOM 323 O GLY A 22 2.887 -6.531 -2.956 1.00 0.00 O ATOM 0 H GLY A 22 2.564 -8.790 -2.830 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.160 -8.273 -1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.123 -8.411 -3.241 1.00 0.00 H new ATOM 327 N PHE A 23 4.658 -5.848 -1.761 1.00 0.00 N ATOM 328 CA PHE A 23 4.298 -4.422 -1.801 1.00 0.00 C ATOM 329 C PHE A 23 5.483 -3.517 -1.504 1.00 0.00 C ATOM 330 O PHE A 23 6.521 -3.986 -1.026 1.00 0.00 O ATOM 331 CB PHE A 23 3.129 -4.138 -0.855 1.00 0.00 C ATOM 332 CG PHE A 23 3.463 -4.381 0.597 1.00 0.00 C ATOM 333 CD1 PHE A 23 3.431 -5.698 1.099 1.00 0.00 C ATOM 334 CD2 PHE A 23 3.808 -3.279 1.400 1.00 0.00 C ATOM 335 CE1 PHE A 23 3.780 -5.944 2.431 1.00 0.00 C ATOM 336 CE2 PHE A 23 4.129 -3.523 2.740 1.00 0.00 C ATOM 337 CZ PHE A 23 4.131 -4.847 3.233 1.00 0.00 C ATOM 0 H PHE A 23 5.447 -6.070 -1.154 1.00 0.00 H new ATOM 0 HA PHE A 23 3.983 -4.194 -2.819 1.00 0.00 H new ATOM 0 HB2 PHE A 23 2.813 -3.102 -0.980 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.283 -4.765 -1.136 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.138 -6.515 0.457 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.825 -2.278 0.996 1.00 0.00 H new ATOM 0 HE1 PHE A 23 3.779 -6.948 2.830 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.375 -2.701 3.396 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.412 -5.021 4.261 1.00 0.00 H new ATOM 347 N THR A 24 5.259 -2.217 -1.688 1.00 0.00 N ATOM 348 CA THR A 24 6.297 -1.194 -1.522 1.00 0.00 C ATOM 349 C THR A 24 5.643 0.088 -0.989 1.00 0.00 C ATOM 350 O THR A 24 4.434 0.244 -0.917 1.00 0.00 O ATOM 351 CB THR A 24 7.001 -0.971 -2.874 1.00 0.00 C ATOM 352 OG1 THR A 24 7.079 -2.206 -3.594 1.00 0.00 O ATOM 353 CG2 THR A 24 8.432 -0.440 -2.675 1.00 0.00 C ATOM 0 H THR A 24 4.350 -1.840 -1.957 1.00 0.00 H new ATOM 0 HA THR A 24 7.053 -1.510 -0.803 1.00 0.00 H new ATOM 0 HB THR A 24 6.418 -0.238 -3.432 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.526 -2.056 -4.453 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.904 -0.292 -3.647 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.397 0.509 -2.141 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.010 -1.161 -2.097 1.00 0.00 H new ATOM 361 N ARG A 25 6.523 1.007 -0.610 1.00 0.00 N ATOM 362 CA ARG A 25 6.153 2.301 -0.023 1.00 0.00 C ATOM 363 C ARG A 25 6.252 3.397 -1.091 1.00 0.00 C ATOM 364 O ARG A 25 7.066 3.324 -2.006 1.00 0.00 O ATOM 365 CB ARG A 25 7.143 2.571 1.094 1.00 0.00 C ATOM 366 CG ARG A 25 6.979 1.547 2.228 1.00 0.00 C ATOM 367 CD ARG A 25 6.104 2.130 3.343 1.00 0.00 C ATOM 368 NE ARG A 25 6.857 2.124 4.615 1.00 0.00 N ATOM 369 CZ ARG A 25 7.951 2.846 4.896 1.00 0.00 C ATOM 370 NH1 ARG A 25 8.483 3.672 4.014 1.00 0.00 N ATOM 371 NH2 ARG A 25 8.546 2.737 6.074 1.00 0.00 N ATOM 0 H ARG A 25 7.531 0.878 -0.701 1.00 0.00 H new ATOM 0 HA ARG A 25 5.131 2.289 0.356 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.160 2.528 0.703 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.993 3.578 1.483 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.527 0.634 1.841 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.956 1.275 2.627 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.804 3.147 3.090 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.190 1.545 3.446 1.00 0.00 H new ATOM 0 HE ARG A 25 6.510 1.510 5.352 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.061 3.773 3.091 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.316 4.209 4.256 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.172 2.099 6.777 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.378 3.291 6.278 1.00 0.00 H new ATOM 385 N GLN A 26 5.341 4.356 -0.985 1.00 0.00 N ATOM 386 CA GLN A 26 5.292 5.484 -1.938 1.00 0.00 C ATOM 387 C GLN A 26 5.047 6.792 -1.189 1.00 0.00 C ATOM 388 O GLN A 26 4.255 6.866 -0.247 1.00 0.00 O ATOM 389 CB GLN A 26 4.193 5.212 -2.949 1.00 0.00 C ATOM 390 CG GLN A 26 4.361 5.954 -4.277 1.00 0.00 C ATOM 391 CD GLN A 26 3.717 7.330 -4.219 1.00 0.00 C ATOM 392 OE1 GLN A 26 4.357 8.319 -4.516 1.00 0.00 O ATOM 393 NE2 GLN A 26 2.433 7.377 -3.899 1.00 0.00 N ATOM 0 H GLN A 26 4.626 4.386 -0.258 1.00 0.00 H new ATOM 0 HA GLN A 26 6.243 5.580 -2.462 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.155 4.141 -3.147 1.00 0.00 H new ATOM 0 HB3 GLN A 26 3.235 5.489 -2.510 1.00 0.00 H new ATOM 0 HG2 GLN A 26 5.421 6.055 -4.510 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.912 5.372 -5.082 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.936 6.520 -3.656 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.941 8.270 -3.895 1.00 0.00 H new ATOM 402 N MET A 27 5.809 7.775 -1.640 1.00 0.00 N ATOM 403 CA MET A 27 5.853 9.118 -1.018 1.00 0.00 C ATOM 404 C MET A 27 5.430 10.175 -2.044 1.00 0.00 C ATOM 405 O MET A 27 5.769 10.099 -3.223 1.00 0.00 O ATOM 406 CB MET A 27 7.280 9.426 -0.547 1.00 0.00 C ATOM 407 CG MET A 27 7.921 8.297 0.280 1.00 0.00 C ATOM 408 SD MET A 27 6.954 7.842 1.770 1.00 0.00 S ATOM 409 CE MET A 27 7.213 6.081 1.760 1.00 0.00 C ATOM 0 H MET A 27 6.422 7.679 -2.450 1.00 0.00 H new ATOM 0 HA MET A 27 5.173 9.136 -0.166 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.905 9.625 -1.418 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.266 10.338 0.050 1.00 0.00 H new ATOM 0 HG2 MET A 27 8.037 7.416 -0.351 1.00 0.00 H new ATOM 0 HG3 MET A 27 8.921 8.604 0.586 1.00 0.00 H new ATOM 0 HE1 MET A 27 6.568 5.614 2.504 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.976 5.684 0.773 1.00 0.00 H new ATOM 0 HE3 MET A 27 8.255 5.865 1.997 1.00 0.00 H new ATOM 419 N ALA A 28 4.885 11.248 -1.495 1.00 0.00 N ATOM 420 CA ALA A 28 4.448 12.438 -2.245 1.00 0.00 C ATOM 421 C ALA A 28 5.661 13.206 -2.792 1.00 0.00 C ATOM 422 O ALA A 28 6.370 13.863 -2.031 1.00 0.00 O ATOM 423 CB ALA A 28 3.663 13.315 -1.279 1.00 0.00 C ATOM 0 H ALA A 28 4.726 11.328 -0.491 1.00 0.00 H new ATOM 0 HA ALA A 28 3.831 12.148 -3.096 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.320 14.211 -1.797 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.803 12.762 -0.902 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.304 13.601 -0.445 1.00 0.00 H new ATOM 429 N ASP A 29 5.973 12.976 -4.071 1.00 0.00 N ATOM 430 CA ASP A 29 7.146 13.572 -4.749 1.00 0.00 C ATOM 431 C ASP A 29 7.168 13.286 -6.255 1.00 0.00 C ATOM 432 O ASP A 29 7.156 14.203 -7.063 1.00 0.00 O ATOM 433 CB ASP A 29 8.471 13.101 -4.131 1.00 0.00 C ATOM 434 CG ASP A 29 9.215 14.259 -3.456 1.00 0.00 C ATOM 435 OD1 ASP A 29 9.989 14.911 -4.185 1.00 0.00 O ATOM 436 OD2 ASP A 29 9.082 14.380 -2.215 1.00 0.00 O ATOM 0 H ASP A 29 5.420 12.368 -4.676 1.00 0.00 H new ATOM 0 HA ASP A 29 7.045 14.647 -4.603 1.00 0.00 H new ATOM 0 HB2 ASP A 29 8.275 12.317 -3.400 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.101 12.664 -4.906 1.00 0.00 H new ATOM 442 N GLU A 30 7.315 11.991 -6.579 1.00 0.00 N ATOM 443 CA GLU A 30 7.388 11.504 -7.971 1.00 0.00 C ATOM 444 C GLU A 30 6.073 11.799 -8.726 1.00 0.00 C ATOM 445 O GLU A 30 5.356 12.735 -8.401 1.00 0.00 O ATOM 446 CB GLU A 30 7.717 10.001 -7.905 1.00 0.00 C ATOM 447 CG GLU A 30 8.632 9.565 -9.052 1.00 0.00 C ATOM 448 CD GLU A 30 10.099 9.933 -8.791 1.00 0.00 C ATOM 449 OE1 GLU A 30 10.565 9.638 -7.672 1.00 0.00 O ATOM 450 OE2 GLU A 30 10.727 10.463 -9.736 1.00 0.00 O ATOM 0 H GLU A 30 7.387 11.249 -5.883 1.00 0.00 H new ATOM 0 HA GLU A 30 8.166 12.020 -8.534 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.197 9.776 -6.953 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.792 9.425 -7.940 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.548 8.487 -9.192 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.300 10.034 -9.978 1.00 0.00 H new ATOM 457 N ALA A 31 5.691 10.910 -9.650 1.00 0.00 N ATOM 458 CA ALA A 31 4.401 10.994 -10.372 1.00 0.00 C ATOM 459 C ALA A 31 3.198 11.076 -9.414 1.00 0.00 C ATOM 460 O ALA A 31 2.159 11.639 -9.765 1.00 0.00 O ATOM 461 CB ALA A 31 4.266 9.794 -11.298 1.00 0.00 C ATOM 0 H ALA A 31 6.262 10.110 -9.923 1.00 0.00 H new ATOM 0 HA ALA A 31 4.399 11.915 -10.955 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.317 9.851 -11.832 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.087 9.794 -12.015 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.297 8.876 -10.711 1.00 0.00 H new ATOM 467 N CYS A 32 3.380 10.595 -8.187 1.00 0.00 N ATOM 468 CA CYS A 32 2.376 10.781 -7.127 1.00 0.00 C ATOM 469 C CYS A 32 2.754 11.963 -6.248 1.00 0.00 C ATOM 470 O CYS A 32 3.900 12.115 -5.803 1.00 0.00 O ATOM 471 CB CYS A 32 2.275 9.566 -6.220 1.00 0.00 C ATOM 472 SG CYS A 32 1.256 8.157 -6.778 1.00 0.00 S ATOM 0 H CYS A 32 4.208 10.075 -7.896 1.00 0.00 H new ATOM 0 HA CYS A 32 1.422 10.945 -7.629 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.285 9.197 -6.043 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.885 9.899 -5.258 1.00 0.00 H new ATOM 0 HG CYS A 32 0.595 7.673 -5.769 1.00 0.00 H new ATOM 477 N ASP A 33 1.694 12.642 -5.852 1.00 0.00 N ATOM 478 CA ASP A 33 1.771 13.791 -4.938 1.00 0.00 C ATOM 479 C ASP A 33 1.218 13.457 -3.543 1.00 0.00 C ATOM 480 O ASP A 33 1.107 14.311 -2.670 1.00 0.00 O ATOM 481 CB ASP A 33 1.009 14.981 -5.545 1.00 0.00 C ATOM 482 CG ASP A 33 1.286 16.312 -4.840 1.00 0.00 C ATOM 483 OD1 ASP A 33 0.462 17.228 -5.070 1.00 0.00 O ATOM 484 OD2 ASP A 33 2.294 16.408 -4.119 1.00 0.00 O ATOM 0 H ASP A 33 0.745 12.419 -6.151 1.00 0.00 H new ATOM 0 HA ASP A 33 2.822 14.052 -4.812 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.277 15.074 -6.597 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.061 14.775 -5.506 1.00 0.00 H new ATOM 490 N ILE A 34 0.810 12.197 -3.370 1.00 0.00 N ATOM 491 CA ILE A 34 0.310 11.693 -2.092 1.00 0.00 C ATOM 492 C ILE A 34 1.010 10.374 -1.786 1.00 0.00 C ATOM 493 O ILE A 34 1.450 9.662 -2.689 1.00 0.00 O ATOM 494 CB ILE A 34 -1.227 11.548 -2.058 1.00 0.00 C ATOM 495 CG1 ILE A 34 -1.709 10.476 -3.042 1.00 0.00 C ATOM 496 CG2 ILE A 34 -1.875 12.909 -2.275 1.00 0.00 C ATOM 497 CD1 ILE A 34 -3.190 10.123 -2.977 1.00 0.00 C ATOM 0 H ILE A 34 0.818 11.499 -4.113 1.00 0.00 H new ATOM 0 HA ILE A 34 0.541 12.424 -1.317 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.539 11.196 -1.074 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.480 10.811 -4.054 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.132 9.568 -2.869 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.960 12.804 -2.251 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.559 13.592 -1.487 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.571 13.307 -3.243 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.414 9.355 -3.718 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.432 9.749 -1.982 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.785 11.012 -3.185 1.00 0.00 H new ATOM 509 N ASN A 35 1.069 10.082 -0.498 1.00 0.00 N ATOM 510 CA ASN A 35 1.630 8.830 -0.005 1.00 0.00 C ATOM 511 C ASN A 35 0.654 7.678 -0.287 1.00 0.00 C ATOM 512 O ASN A 35 -0.569 7.808 -0.184 1.00 0.00 O ATOM 513 CB ASN A 35 1.934 8.998 1.490 1.00 0.00 C ATOM 514 CG ASN A 35 0.739 9.482 2.328 1.00 0.00 C ATOM 515 OD1 ASN A 35 -0.419 9.519 1.917 1.00 0.00 O ATOM 516 ND2 ASN A 35 1.006 9.903 3.537 1.00 0.00 N ATOM 0 H ASN A 35 0.731 10.703 0.237 1.00 0.00 H new ATOM 0 HA ASN A 35 2.560 8.583 -0.517 1.00 0.00 H new ATOM 0 HB2 ASN A 35 2.279 8.044 1.888 1.00 0.00 H new ATOM 0 HB3 ASN A 35 2.754 9.707 1.605 1.00 0.00 H new ATOM 0 HD21 ASN A 35 0.256 10.258 4.130 1.00 0.00 H new ATOM 0 HD22 ASN A 35 1.964 9.876 3.886 1.00 0.00 H new ATOM 523 N ALA A 36 1.213 6.580 -0.791 1.00 0.00 N ATOM 524 CA ALA A 36 0.426 5.381 -1.102 1.00 0.00 C ATOM 525 C ALA A 36 1.255 4.109 -0.957 1.00 0.00 C ATOM 526 O ALA A 36 2.475 4.177 -0.833 1.00 0.00 O ATOM 527 CB ALA A 36 -0.159 5.498 -2.511 1.00 0.00 C ATOM 0 H ALA A 36 2.209 6.492 -0.994 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.391 5.311 -0.383 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.743 4.606 -2.738 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -0.802 6.376 -2.566 1.00 0.00 H new ATOM 0 HB3 ALA A 36 0.651 5.596 -3.234 1.00 0.00 H new ATOM 533 N ILE A 37 0.599 3.002 -0.723 1.00 0.00 N ATOM 534 CA ILE A 37 1.311 1.726 -0.525 1.00 0.00 C ATOM 535 C ILE A 37 1.039 0.846 -1.716 1.00 0.00 C ATOM 536 O ILE A 37 -0.095 0.412 -1.900 1.00 0.00 O ATOM 537 CB ILE A 37 0.909 1.067 0.801 1.00 0.00 C ATOM 538 CG1 ILE A 37 1.127 2.035 1.975 1.00 0.00 C ATOM 539 CG2 ILE A 37 1.604 -0.290 1.000 1.00 0.00 C ATOM 540 CD1 ILE A 37 2.466 2.777 2.046 1.00 0.00 C ATOM 0 H ILE A 37 -0.417 2.938 -0.662 1.00 0.00 H new ATOM 0 HA ILE A 37 2.385 1.898 -0.454 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.158 0.847 0.765 1.00 0.00 H new ATOM 0 HG12 ILE A 37 0.332 2.780 1.948 1.00 0.00 H new ATOM 0 HG13 ILE A 37 1.006 1.473 2.901 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.292 -0.723 1.951 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.329 -0.962 0.187 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.685 -0.148 1.003 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.478 3.423 2.924 1.00 0.00 H new ATOM 0 HD12 ILE A 37 3.279 2.054 2.116 1.00 0.00 H new ATOM 0 HD13 ILE A 37 2.595 3.382 1.149 1.00 0.00 H new ATOM 552 N ILE A 38 2.087 0.762 -2.527 1.00 0.00 N ATOM 553 CA ILE A 38 2.100 -0.027 -3.765 1.00 0.00 C ATOM 554 C ILE A 38 1.965 -1.517 -3.432 1.00 0.00 C ATOM 555 O ILE A 38 2.943 -2.112 -3.034 1.00 0.00 O ATOM 556 CB ILE A 38 3.354 0.371 -4.544 1.00 0.00 C ATOM 557 CG1 ILE A 38 3.000 1.579 -5.390 1.00 0.00 C ATOM 558 CG2 ILE A 38 3.967 -0.679 -5.468 1.00 0.00 C ATOM 559 CD1 ILE A 38 4.057 2.639 -5.120 1.00 0.00 C ATOM 0 H ILE A 38 2.967 1.245 -2.345 1.00 0.00 H new ATOM 0 HA ILE A 38 1.249 0.178 -4.414 1.00 0.00 H new ATOM 0 HB ILE A 38 4.114 0.547 -3.783 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.980 1.316 -6.448 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.008 1.951 -5.135 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.848 -0.264 -5.956 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.254 -1.554 -4.885 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.237 -0.970 -6.223 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.839 3.529 -5.711 1.00 0.00 H new ATOM 0 HD12 ILE A 38 4.052 2.897 -4.061 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.038 2.252 -5.394 1.00 0.00 H new ATOM 571 N PHE A 39 0.760 -2.035 -3.525 1.00 0.00 N ATOM 572 CA PHE A 39 0.431 -3.452 -3.273 1.00 0.00 C ATOM 573 C PHE A 39 0.444 -4.265 -4.558 1.00 0.00 C ATOM 574 O PHE A 39 0.083 -3.780 -5.622 1.00 0.00 O ATOM 575 CB PHE A 39 -0.934 -3.552 -2.602 1.00 0.00 C ATOM 576 CG PHE A 39 -0.877 -3.077 -1.151 1.00 0.00 C ATOM 577 CD1 PHE A 39 -0.121 -3.851 -0.255 1.00 0.00 C ATOM 578 CD2 PHE A 39 -1.664 -2.003 -0.688 1.00 0.00 C ATOM 579 CE1 PHE A 39 -0.178 -3.608 1.120 1.00 0.00 C ATOM 580 CE2 PHE A 39 -1.710 -1.745 0.699 1.00 0.00 C ATOM 581 CZ PHE A 39 -0.992 -2.562 1.595 1.00 0.00 C ATOM 0 H PHE A 39 -0.054 -1.478 -3.785 1.00 0.00 H new ATOM 0 HA PHE A 39 1.193 -3.865 -2.612 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.658 -2.953 -3.155 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.283 -4.584 -2.635 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.510 -4.642 -0.633 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.221 -1.390 -1.381 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.394 -4.213 1.808 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.297 -0.920 1.074 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.067 -2.384 2.658 1.00 0.00 H new ATOM 591 N HIS A 40 0.879 -5.519 -4.444 1.00 0.00 N ATOM 592 CA HIS A 40 0.973 -6.433 -5.597 1.00 0.00 C ATOM 593 C HIS A 40 0.385 -7.752 -5.145 1.00 0.00 C ATOM 594 O HIS A 40 0.967 -8.495 -4.360 1.00 0.00 O ATOM 595 CB HIS A 40 2.424 -6.671 -6.026 1.00 0.00 C ATOM 596 CG HIS A 40 3.216 -5.375 -6.133 1.00 0.00 C ATOM 597 ND1 HIS A 40 4.262 -5.021 -5.395 1.00 0.00 N flip ATOM 598 CD2 HIS A 40 3.008 -4.437 -7.050 1.00 0.00 C flip ATOM 599 CE1 HIS A 40 4.711 -3.860 -5.847 1.00 0.00 C flip ATOM 600 NE2 HIS A 40 3.962 -3.527 -6.903 1.00 0.00 N flip ATOM 0 H HIS A 40 1.176 -5.934 -3.561 1.00 0.00 H new ATOM 0 HA HIS A 40 0.447 -6.000 -6.448 1.00 0.00 H new ATOM 0 HB2 HIS A 40 2.909 -7.332 -5.308 1.00 0.00 H new ATOM 0 HB3 HIS A 40 2.437 -7.182 -6.989 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.211 -4.419 -7.779 1.00 0.00 H new ATOM 0 HE1 HIS A 40 5.531 -3.288 -5.438 1.00 0.00 H new ATOM 0 HE2 HIS A 40 4.101 -2.709 -7.497 1.00 0.00 H new ATOM 609 N THR A 41 -0.917 -7.788 -5.365 1.00 0.00 N ATOM 610 CA THR A 41 -1.726 -8.959 -4.998 1.00 0.00 C ATOM 611 C THR A 41 -1.377 -10.142 -5.919 1.00 0.00 C ATOM 612 O THR A 41 -0.485 -10.057 -6.754 1.00 0.00 O ATOM 613 CB THR A 41 -3.231 -8.634 -5.010 1.00 0.00 C ATOM 614 OG1 THR A 41 -3.758 -8.875 -6.309 1.00 0.00 O ATOM 615 CG2 THR A 41 -3.558 -7.217 -4.539 1.00 0.00 C ATOM 0 H THR A 41 -1.444 -7.028 -5.794 1.00 0.00 H new ATOM 0 HA THR A 41 -1.486 -9.245 -3.974 1.00 0.00 H new ATOM 0 HB THR A 41 -3.707 -9.296 -4.287 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.689 -9.172 -6.234 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.636 -7.061 -4.575 1.00 0.00 H new ATOM 0 HG22 THR A 41 -3.206 -7.083 -3.516 1.00 0.00 H new ATOM 0 HG23 THR A 41 -3.065 -6.495 -5.190 1.00 0.00 H new ATOM 623 N LYS A 42 -2.140 -11.221 -5.794 1.00 0.00 N ATOM 624 CA LYS A 42 -1.963 -12.381 -6.679 1.00 0.00 C ATOM 625 C LYS A 42 -2.823 -12.301 -7.966 1.00 0.00 C ATOM 626 O LYS A 42 -2.587 -13.024 -8.925 1.00 0.00 O ATOM 627 CB LYS A 42 -2.212 -13.658 -5.880 1.00 0.00 C ATOM 628 CG LYS A 42 -1.298 -14.787 -6.356 1.00 0.00 C ATOM 629 CD LYS A 42 -0.708 -15.508 -5.150 1.00 0.00 C ATOM 630 CE LYS A 42 0.050 -16.774 -5.561 1.00 0.00 C ATOM 631 NZ LYS A 42 -0.691 -17.938 -5.046 1.00 0.00 N ATOM 0 H LYS A 42 -2.880 -11.324 -5.100 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.935 -12.386 -7.041 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.040 -13.468 -4.821 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.254 -13.960 -5.985 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.860 -15.488 -6.973 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -0.499 -14.384 -6.979 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -0.033 -14.836 -4.619 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.507 -15.771 -4.457 1.00 0.00 H new ATOM 0 HE2 LYS A 42 0.139 -16.829 -6.646 1.00 0.00 H new ATOM 0 HE3 LYS A 42 1.063 -16.759 -5.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.194 -18.812 -5.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.754 -17.879 -4.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.649 -17.947 -5.451 1.00 0.00 H new ATOM 645 N LYS A 43 -3.784 -11.371 -7.970 1.00 0.00 N ATOM 646 CA LYS A 43 -4.672 -11.135 -9.129 1.00 0.00 C ATOM 647 C LYS A 43 -5.084 -9.642 -9.245 1.00 0.00 C ATOM 648 O LYS A 43 -6.254 -9.284 -9.350 1.00 0.00 O ATOM 649 CB LYS A 43 -5.895 -12.047 -8.973 1.00 0.00 C ATOM 650 CG LYS A 43 -6.469 -12.458 -10.332 1.00 0.00 C ATOM 651 CD LYS A 43 -7.940 -12.050 -10.459 1.00 0.00 C ATOM 652 CE LYS A 43 -8.676 -12.915 -11.478 1.00 0.00 C ATOM 653 NZ LYS A 43 -9.179 -14.135 -10.812 1.00 0.00 N ATOM 0 H LYS A 43 -3.973 -10.759 -7.176 1.00 0.00 H new ATOM 0 HA LYS A 43 -4.145 -11.371 -10.053 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -5.616 -12.938 -8.411 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.662 -11.532 -8.394 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -5.890 -11.993 -11.130 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.376 -13.537 -10.458 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.427 -12.136 -9.488 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.004 -11.003 -10.756 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -9.505 -12.357 -11.914 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.007 -13.183 -12.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.681 -14.727 -11.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -8.379 -14.669 -10.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.831 -13.869 -10.047 1.00 0.00 H new ATOM 667 N ARG A 44 -4.084 -8.776 -9.115 1.00 0.00 N ATOM 668 CA ARG A 44 -4.275 -7.313 -9.183 1.00 0.00 C ATOM 669 C ARG A 44 -2.893 -6.678 -9.246 1.00 0.00 C ATOM 670 O ARG A 44 -1.995 -6.986 -8.453 1.00 0.00 O ATOM 671 CB ARG A 44 -4.990 -6.785 -7.927 1.00 0.00 C ATOM 672 CG ARG A 44 -5.958 -5.640 -8.170 1.00 0.00 C ATOM 673 CD ARG A 44 -6.697 -5.362 -6.870 1.00 0.00 C ATOM 674 NE ARG A 44 -8.150 -5.274 -7.140 1.00 0.00 N ATOM 675 CZ ARG A 44 -8.772 -4.276 -7.751 1.00 0.00 C ATOM 676 NH1 ARG A 44 -8.125 -3.193 -8.181 1.00 0.00 N ATOM 677 NH2 ARG A 44 -10.082 -4.352 -7.970 1.00 0.00 N ATOM 0 H ARG A 44 -3.116 -9.058 -8.959 1.00 0.00 H new ATOM 0 HA ARG A 44 -4.883 -7.069 -10.054 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.534 -7.608 -7.465 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.237 -6.458 -7.210 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -5.421 -4.751 -8.500 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.663 -5.898 -8.961 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.497 -6.154 -6.149 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.341 -4.431 -6.428 1.00 0.00 H new ATOM 0 HE ARG A 44 -8.726 -6.055 -6.826 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -7.117 -3.113 -8.044 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -8.637 -2.444 -8.647 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -10.603 -5.176 -7.668 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -10.566 -3.587 -8.440 1.00 0.00 H new ATOM 691 N LYS A 45 -2.771 -5.836 -10.258 1.00 0.00 N ATOM 692 CA LYS A 45 -1.553 -5.051 -10.510 1.00 0.00 C ATOM 693 C LYS A 45 -1.249 -4.134 -9.315 1.00 0.00 C ATOM 694 O LYS A 45 -1.946 -4.153 -8.296 1.00 0.00 O ATOM 695 CB LYS A 45 -1.697 -4.263 -11.816 1.00 0.00 C ATOM 696 CG LYS A 45 -1.741 -5.220 -13.008 1.00 0.00 C ATOM 697 CD LYS A 45 -1.139 -4.581 -14.261 1.00 0.00 C ATOM 698 CE LYS A 45 -1.110 -5.596 -15.398 1.00 0.00 C ATOM 699 NZ LYS A 45 -0.438 -5.017 -16.560 1.00 0.00 N ATOM 0 H LYS A 45 -3.513 -5.670 -10.938 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.705 -5.727 -10.623 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.606 -3.663 -11.789 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.862 -3.572 -11.926 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -1.195 -6.132 -12.765 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.773 -5.510 -13.206 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.726 -3.711 -14.554 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.129 -4.228 -14.051 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.590 -6.499 -15.078 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.126 -5.889 -15.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.420 -5.712 -17.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.951 -4.167 -16.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.536 -4.759 -16.304 1.00 0.00 H new ATOM 713 N SER A 46 -0.162 -3.373 -9.439 1.00 0.00 N ATOM 714 CA SER A 46 0.260 -2.407 -8.414 1.00 0.00 C ATOM 715 C SER A 46 -0.892 -1.519 -7.956 1.00 0.00 C ATOM 716 O SER A 46 -1.597 -0.887 -8.748 1.00 0.00 O ATOM 717 CB SER A 46 1.432 -1.540 -8.895 1.00 0.00 C ATOM 718 OG SER A 46 1.623 -1.665 -10.304 1.00 0.00 O ATOM 0 H SER A 46 0.454 -3.406 -10.251 1.00 0.00 H new ATOM 0 HA SER A 46 0.595 -2.996 -7.560 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.244 -0.497 -8.642 1.00 0.00 H new ATOM 0 HB3 SER A 46 2.343 -1.835 -8.374 1.00 0.00 H new ATOM 0 HG SER A 46 2.374 -1.101 -10.584 1.00 0.00 H new ATOM 724 N VAL A 47 -1.157 -1.616 -6.664 1.00 0.00 N ATOM 725 CA VAL A 47 -2.255 -0.899 -6.016 1.00 0.00 C ATOM 726 C VAL A 47 -1.660 0.182 -5.120 1.00 0.00 C ATOM 727 O VAL A 47 -0.956 -0.142 -4.184 1.00 0.00 O ATOM 728 CB VAL A 47 -3.131 -1.941 -5.284 1.00 0.00 C ATOM 729 CG1 VAL A 47 -3.680 -1.512 -3.914 1.00 0.00 C ATOM 730 CG2 VAL A 47 -4.229 -2.414 -6.224 1.00 0.00 C ATOM 0 H VAL A 47 -0.615 -2.198 -6.026 1.00 0.00 H new ATOM 0 HA VAL A 47 -2.908 -0.381 -6.719 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.471 -2.769 -5.026 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.279 -2.319 -3.493 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.850 -1.288 -3.243 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -4.300 -0.624 -4.033 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -4.852 -3.150 -5.715 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -4.842 -1.564 -6.524 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -3.781 -2.868 -7.108 1.00 0.00 H new ATOM 740 N CYS A 48 -2.070 1.420 -5.340 1.00 0.00 N ATOM 741 CA CYS A 48 -1.594 2.514 -4.470 1.00 0.00 C ATOM 742 C CYS A 48 -2.654 2.876 -3.425 1.00 0.00 C ATOM 743 O CYS A 48 -3.740 3.378 -3.728 1.00 0.00 O ATOM 744 CB CYS A 48 -1.172 3.743 -5.279 1.00 0.00 C ATOM 745 SG CYS A 48 -2.524 4.671 -6.106 1.00 0.00 S ATOM 0 H CYS A 48 -2.709 1.700 -6.084 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.707 2.156 -3.947 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -0.644 4.426 -4.614 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -0.459 3.424 -6.040 1.00 0.00 H new ATOM 0 HG CYS A 48 -2.024 5.684 -6.750 1.00 0.00 H new ATOM 750 N ALA A 49 -2.339 2.485 -2.207 1.00 0.00 N ATOM 751 CA ALA A 49 -3.283 2.714 -1.106 1.00 0.00 C ATOM 752 C ALA A 49 -2.696 3.617 -0.021 1.00 0.00 C ATOM 753 O ALA A 49 -1.704 3.254 0.605 1.00 0.00 O ATOM 754 CB ALA A 49 -3.607 1.331 -0.556 1.00 0.00 C ATOM 0 H ALA A 49 -1.468 2.021 -1.948 1.00 0.00 H new ATOM 0 HA ALA A 49 -4.175 3.232 -1.458 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -4.309 1.424 0.272 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -4.052 0.722 -1.343 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -2.691 0.856 -0.204 1.00 0.00 H new ATOM 760 N ASP A 50 -3.335 4.751 0.220 1.00 0.00 N ATOM 761 CA ASP A 50 -2.833 5.754 1.186 1.00 0.00 C ATOM 762 C ASP A 50 -2.444 5.083 2.528 1.00 0.00 C ATOM 763 O ASP A 50 -3.251 4.284 3.027 1.00 0.00 O ATOM 764 CB ASP A 50 -3.891 6.825 1.447 1.00 0.00 C ATOM 765 CG ASP A 50 -3.359 8.234 1.226 1.00 0.00 C ATOM 766 OD1 ASP A 50 -3.399 8.672 0.056 1.00 0.00 O ATOM 767 OD2 ASP A 50 -3.075 8.890 2.247 1.00 0.00 O ATOM 0 H ASP A 50 -4.209 5.014 -0.236 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.948 6.218 0.751 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -4.745 6.655 0.791 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -4.252 6.733 2.471 1.00 0.00 H new ATOM 773 N PRO A 51 -1.246 5.339 3.078 1.00 0.00 N ATOM 774 CA PRO A 51 -0.761 4.754 4.343 1.00 0.00 C ATOM 775 C PRO A 51 -1.460 5.325 5.570 1.00 0.00 C ATOM 776 O PRO A 51 -0.857 5.815 6.513 1.00 0.00 O ATOM 777 CB PRO A 51 0.752 4.954 4.346 1.00 0.00 C ATOM 778 CG PRO A 51 0.974 6.153 3.444 1.00 0.00 C ATOM 779 CD PRO A 51 -0.216 6.181 2.483 1.00 0.00 C ATOM 0 HA PRO A 51 -1.001 3.692 4.402 1.00 0.00 H new ATOM 0 HB2 PRO A 51 1.127 5.139 5.353 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.270 4.072 3.970 1.00 0.00 H new ATOM 0 HG2 PRO A 51 1.029 7.074 4.025 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.914 6.063 2.899 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -0.579 7.199 2.344 1.00 0.00 H new ATOM 0 HD3 PRO A 51 0.070 5.808 1.500 1.00 0.00 H new ATOM 787 N LYS A 52 -2.784 5.284 5.490 1.00 0.00 N ATOM 788 CA LYS A 52 -3.685 5.866 6.497 1.00 0.00 C ATOM 789 C LYS A 52 -4.557 4.784 7.130 1.00 0.00 C ATOM 790 O LYS A 52 -4.548 4.607 8.339 1.00 0.00 O ATOM 791 CB LYS A 52 -4.565 6.967 5.882 1.00 0.00 C ATOM 792 CG LYS A 52 -3.782 8.014 5.084 1.00 0.00 C ATOM 793 CD LYS A 52 -2.670 8.681 5.883 1.00 0.00 C ATOM 794 CE LYS A 52 -2.883 10.192 5.902 1.00 0.00 C ATOM 795 NZ LYS A 52 -2.507 10.662 7.238 1.00 0.00 N ATOM 0 H LYS A 52 -3.277 4.841 4.715 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.069 6.317 7.275 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.305 6.505 5.228 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.114 7.468 6.680 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.351 7.539 4.203 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -4.472 8.779 4.729 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.658 8.293 6.902 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.701 8.446 5.442 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.275 10.677 5.138 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -3.923 10.437 5.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.638 11.692 7.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.106 10.198 7.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.510 10.430 7.420 1.00 0.00 H new ATOM 809 N GLN A 53 -5.248 4.039 6.268 1.00 0.00 N ATOM 810 CA GLN A 53 -6.089 2.902 6.697 1.00 0.00 C ATOM 811 C GLN A 53 -5.298 1.920 7.562 1.00 0.00 C ATOM 812 O GLN A 53 -4.073 1.805 7.438 1.00 0.00 O ATOM 813 CB GLN A 53 -6.619 2.165 5.471 1.00 0.00 C ATOM 814 CG GLN A 53 -7.438 3.040 4.507 1.00 0.00 C ATOM 815 CD GLN A 53 -6.929 2.905 3.067 1.00 0.00 C ATOM 816 OE1 GLN A 53 -7.659 2.637 2.119 1.00 0.00 O ATOM 817 NE2 GLN A 53 -5.633 2.922 2.874 1.00 0.00 N ATOM 0 H GLN A 53 -5.247 4.197 5.260 1.00 0.00 H new ATOM 0 HA GLN A 53 -6.915 3.300 7.287 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.777 1.737 4.927 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.240 1.333 5.803 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -8.488 2.751 4.553 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -7.380 4.083 4.820 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -5.005 3.142 3.647 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -5.252 2.715 1.951 1.00 0.00 H new ATOM 826 N ASN A 54 -6.053 1.017 8.192 1.00 0.00 N ATOM 827 CA ASN A 54 -5.483 -0.019 9.065 1.00 0.00 C ATOM 828 C ASN A 54 -4.982 -1.234 8.299 1.00 0.00 C ATOM 829 O ASN A 54 -3.914 -1.739 8.598 1.00 0.00 O ATOM 830 CB ASN A 54 -6.484 -0.437 10.134 1.00 0.00 C ATOM 831 CG ASN A 54 -5.956 -0.030 11.511 1.00 0.00 C ATOM 832 OD1 ASN A 54 -5.937 1.128 11.887 1.00 0.00 O ATOM 833 ND2 ASN A 54 -5.522 -1.005 12.279 1.00 0.00 N ATOM 0 H ASN A 54 -7.069 0.981 8.114 1.00 0.00 H new ATOM 0 HA ASN A 54 -4.613 0.429 9.546 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -7.449 0.034 9.948 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -6.643 -1.515 10.097 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -5.160 -0.798 13.210 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -5.547 -1.968 11.944 1.00 0.00 H new ATOM 840 N TRP A 55 -5.680 -1.592 7.224 1.00 0.00 N ATOM 841 CA TRP A 55 -5.296 -2.714 6.355 1.00 0.00 C ATOM 842 C TRP A 55 -3.973 -2.429 5.601 1.00 0.00 C ATOM 843 O TRP A 55 -3.083 -3.268 5.533 1.00 0.00 O ATOM 844 CB TRP A 55 -6.439 -3.032 5.371 1.00 0.00 C ATOM 845 CG TRP A 55 -6.596 -1.989 4.253 1.00 0.00 C ATOM 846 CD1 TRP A 55 -7.382 -0.918 4.269 1.00 0.00 C ATOM 847 CD2 TRP A 55 -5.942 -2.003 3.029 1.00 0.00 C ATOM 848 NE1 TRP A 55 -7.222 -0.232 3.139 1.00 0.00 N ATOM 849 CE2 TRP A 55 -6.388 -0.877 2.328 1.00 0.00 C ATOM 850 CE3 TRP A 55 -5.125 -2.962 2.390 1.00 0.00 C ATOM 851 CZ2 TRP A 55 -6.060 -0.704 0.963 1.00 0.00 C ATOM 852 CZ3 TRP A 55 -4.828 -2.810 1.023 1.00 0.00 C ATOM 853 CH2 TRP A 55 -5.290 -1.689 0.317 1.00 0.00 C ATOM 0 H TRP A 55 -6.531 -1.114 6.926 1.00 0.00 H new ATOM 0 HA TRP A 55 -5.121 -3.587 6.984 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.260 -4.009 4.922 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.375 -3.102 5.925 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -8.048 -0.646 5.074 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -7.673 0.658 2.926 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -4.733 -3.802 2.944 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -6.395 0.170 0.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.241 -3.560 0.514 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.053 -1.581 -0.731 1.00 0.00 H new ATOM 864 N VAL A 56 -3.838 -1.161 5.220 1.00 0.00 N ATOM 865 CA VAL A 56 -2.618 -0.627 4.581 1.00 0.00 C ATOM 866 C VAL A 56 -1.481 -0.552 5.600 1.00 0.00 C ATOM 867 O VAL A 56 -0.403 -1.070 5.336 1.00 0.00 O ATOM 868 CB VAL A 56 -2.941 0.744 3.981 1.00 0.00 C ATOM 869 CG1 VAL A 56 -1.720 1.585 3.664 1.00 0.00 C ATOM 870 CG2 VAL A 56 -3.569 0.534 2.641 1.00 0.00 C ATOM 0 H VAL A 56 -4.572 -0.463 5.343 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.286 -1.287 3.780 1.00 0.00 H new ATOM 0 HB VAL A 56 -3.562 1.245 4.724 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -2.035 2.540 3.243 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.152 1.761 4.578 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.094 1.060 2.943 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.807 1.500 2.196 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.875 -0.003 1.994 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -4.483 -0.049 2.755 1.00 0.00 H new ATOM 880 N LYS A 57 -1.757 0.144 6.692 1.00 0.00 N ATOM 881 CA LYS A 57 -0.766 0.317 7.755 1.00 0.00 C ATOM 882 C LYS A 57 -0.323 -1.047 8.289 1.00 0.00 C ATOM 883 O LYS A 57 0.854 -1.213 8.514 1.00 0.00 O ATOM 884 CB LYS A 57 -1.272 1.245 8.872 1.00 0.00 C ATOM 885 CG LYS A 57 -1.974 0.523 10.027 1.00 0.00 C ATOM 886 CD LYS A 57 -2.286 1.479 11.171 1.00 0.00 C ATOM 887 CE LYS A 57 -2.175 0.716 12.487 1.00 0.00 C ATOM 888 NZ LYS A 57 -1.883 1.743 13.488 1.00 0.00 N ATOM 0 H LYS A 57 -2.653 0.598 6.870 1.00 0.00 H new ATOM 0 HA LYS A 57 0.107 0.812 7.330 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.427 1.807 9.271 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.962 1.970 8.440 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.898 0.070 9.667 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.342 -0.287 10.390 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.592 2.320 11.161 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.288 1.892 11.056 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -3.101 0.189 12.719 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.384 -0.033 12.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -1.791 1.299 14.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.993 2.223 13.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -2.657 2.438 13.509 1.00 0.00 H new ATOM 902 N ARG A 58 -1.230 -2.021 8.372 1.00 0.00 N ATOM 903 CA ARG A 58 -0.933 -3.395 8.841 1.00 0.00 C ATOM 904 C ARG A 58 0.078 -4.072 7.907 1.00 0.00 C ATOM 905 O ARG A 58 1.061 -4.652 8.366 1.00 0.00 O ATOM 906 CB ARG A 58 -2.216 -4.241 8.887 1.00 0.00 C ATOM 907 CG ARG A 58 -1.939 -5.616 9.505 1.00 0.00 C ATOM 908 CD ARG A 58 -3.196 -6.493 9.430 1.00 0.00 C ATOM 909 NE ARG A 58 -3.506 -6.998 10.774 1.00 0.00 N ATOM 910 CZ ARG A 58 -4.044 -6.305 11.790 1.00 0.00 C ATOM 911 NH1 ARG A 58 -4.345 -5.020 11.675 1.00 0.00 N ATOM 912 NH2 ARG A 58 -4.259 -6.897 12.949 1.00 0.00 N ATOM 0 H ARG A 58 -2.208 -1.886 8.114 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.512 -3.323 9.844 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -2.978 -3.723 9.469 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.613 -4.363 7.879 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -1.117 -6.100 8.979 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.629 -5.500 10.543 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.035 -5.916 9.041 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -3.035 -7.324 8.743 1.00 0.00 H new ATOM 0 HE ARG A 58 -3.290 -7.978 10.954 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.169 -4.532 10.797 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -4.753 -4.519 12.464 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.016 -7.880 13.072 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -4.668 -6.372 13.722 1.00 0.00 H new ATOM 926 N ALA A 59 -0.190 -3.943 6.609 1.00 0.00 N ATOM 927 CA ALA A 59 0.710 -4.514 5.597 1.00 0.00 C ATOM 928 C ALA A 59 2.070 -3.803 5.597 1.00 0.00 C ATOM 929 O ALA A 59 3.073 -4.441 5.915 1.00 0.00 O ATOM 930 CB ALA A 59 -0.003 -4.456 4.261 1.00 0.00 C ATOM 0 H ALA A 59 -1.005 -3.459 6.234 1.00 0.00 H new ATOM 0 HA ALA A 59 0.940 -5.555 5.823 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.641 -4.874 3.487 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.926 -5.033 4.316 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.237 -3.419 4.018 1.00 0.00 H new ATOM 936 N VAL A 60 2.025 -2.468 5.605 1.00 0.00 N ATOM 937 CA VAL A 60 3.237 -1.638 5.803 1.00 0.00 C ATOM 938 C VAL A 60 3.944 -1.934 7.123 1.00 0.00 C ATOM 939 O VAL A 60 5.155 -1.903 7.176 1.00 0.00 O ATOM 940 CB VAL A 60 2.938 -0.137 5.597 1.00 0.00 C ATOM 941 CG1 VAL A 60 3.894 0.865 6.260 1.00 0.00 C ATOM 942 CG2 VAL A 60 3.004 0.069 4.101 1.00 0.00 C ATOM 0 H VAL A 60 1.168 -1.930 5.478 1.00 0.00 H new ATOM 0 HA VAL A 60 3.948 -1.921 5.027 1.00 0.00 H new ATOM 0 HB VAL A 60 1.978 0.067 6.071 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.569 1.881 6.036 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.890 0.713 7.339 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.903 0.714 5.876 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.802 1.115 3.868 1.00 0.00 H new ATOM 0 HG22 VAL A 60 3.997 -0.198 3.740 1.00 0.00 H new ATOM 0 HG23 VAL A 60 2.260 -0.561 3.614 1.00 0.00 H new ATOM 952 N ASN A 61 3.196 -2.239 8.156 1.00 0.00 N ATOM 953 CA ASN A 61 3.739 -2.505 9.493 1.00 0.00 C ATOM 954 C ASN A 61 4.708 -3.686 9.484 1.00 0.00 C ATOM 955 O ASN A 61 5.868 -3.561 9.857 1.00 0.00 O ATOM 956 CB ASN A 61 2.574 -2.777 10.447 1.00 0.00 C ATOM 957 CG ASN A 61 3.041 -2.885 11.902 1.00 0.00 C ATOM 958 OD1 ASN A 61 4.089 -2.410 12.305 1.00 0.00 O ATOM 959 ND2 ASN A 61 2.265 -3.576 12.699 1.00 0.00 N ATOM 0 H ASN A 61 2.180 -2.314 8.105 1.00 0.00 H new ATOM 0 HA ASN A 61 4.302 -1.633 9.826 1.00 0.00 H new ATOM 0 HB2 ASN A 61 1.839 -1.977 10.360 1.00 0.00 H new ATOM 0 HB3 ASN A 61 2.075 -3.701 10.156 1.00 0.00 H new ATOM 0 HD21 ASN A 61 2.534 -3.723 13.672 1.00 0.00 H new ATOM 0 HD22 ASN A 61 1.391 -3.967 12.347 1.00 0.00 H new ATOM 966 N LEU A 62 4.231 -4.796 8.942 1.00 0.00 N ATOM 967 CA LEU A 62 5.051 -6.009 8.741 1.00 0.00 C ATOM 968 C LEU A 62 6.278 -5.732 7.846 1.00 0.00 C ATOM 969 O LEU A 62 7.389 -6.119 8.198 1.00 0.00 O ATOM 970 CB LEU A 62 4.130 -7.119 8.205 1.00 0.00 C ATOM 971 CG LEU A 62 3.228 -7.826 9.241 1.00 0.00 C ATOM 972 CD1 LEU A 62 3.960 -8.996 9.895 1.00 0.00 C ATOM 973 CD2 LEU A 62 2.545 -6.928 10.291 1.00 0.00 C ATOM 0 H LEU A 62 3.267 -4.894 8.625 1.00 0.00 H new ATOM 0 HA LEU A 62 5.479 -6.342 9.687 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.491 -6.689 7.433 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.751 -7.873 7.722 1.00 0.00 H new ATOM 0 HG LEU A 62 2.391 -8.196 8.649 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.303 -9.477 10.620 1.00 0.00 H new ATOM 0 HD12 LEU A 62 4.247 -9.718 9.131 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.853 -8.629 10.401 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.941 -7.543 10.958 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.305 -6.403 10.870 1.00 0.00 H new ATOM 0 HD23 LEU A 62 1.905 -6.202 9.788 1.00 0.00 H new ATOM 985 N LEU A 63 6.093 -4.820 6.888 1.00 0.00 N ATOM 986 CA LEU A 63 7.207 -4.266 6.073 1.00 0.00 C ATOM 987 C LEU A 63 8.134 -3.364 6.892 1.00 0.00 C ATOM 988 O LEU A 63 9.325 -3.328 6.619 1.00 0.00 O ATOM 989 CB LEU A 63 6.666 -3.523 4.851 1.00 0.00 C ATOM 990 CG LEU A 63 7.451 -2.332 4.284 1.00 0.00 C ATOM 991 CD1 LEU A 63 7.320 -2.231 2.767 1.00 0.00 C ATOM 992 CD2 LEU A 63 6.976 -1.028 4.934 1.00 0.00 C ATOM 0 H LEU A 63 5.178 -4.439 6.647 1.00 0.00 H new ATOM 0 HA LEU A 63 7.805 -5.111 5.732 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.553 -4.252 4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 63 5.667 -3.167 5.101 1.00 0.00 H new ATOM 0 HG LEU A 63 8.503 -2.496 4.517 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.891 -1.375 2.409 1.00 0.00 H new ATOM 0 HD12 LEU A 63 7.704 -3.141 2.307 1.00 0.00 H new ATOM 0 HD13 LEU A 63 6.271 -2.105 2.500 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.540 -0.190 4.524 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.915 -0.885 4.730 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.135 -1.079 6.011 1.00 0.00 H new ATOM 1004 N SER A 64 7.589 -2.587 7.808 1.00 0.00 N ATOM 1005 CA SER A 64 8.338 -1.644 8.642 1.00 0.00 C ATOM 1006 C SER A 64 9.373 -2.417 9.457 1.00 0.00 C ATOM 1007 O SER A 64 10.515 -1.998 9.458 1.00 0.00 O ATOM 1008 CB SER A 64 7.408 -0.875 9.583 1.00 0.00 C ATOM 1009 OG SER A 64 8.076 0.267 10.116 1.00 0.00 O ATOM 0 H SER A 64 6.588 -2.588 8.004 1.00 0.00 H new ATOM 0 HA SER A 64 8.832 -0.920 7.994 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.513 -0.563 9.045 1.00 0.00 H new ATOM 0 HB3 SER A 64 7.082 -1.526 10.395 1.00 0.00 H new ATOM 0 HG SER A 64 7.470 0.751 10.715 1.00 0.00 H new ATOM 1015 N LEU A 65 9.042 -3.648 9.848 1.00 0.00 N ATOM 1016 CA LEU A 65 10.020 -4.560 10.472 1.00 0.00 C ATOM 1017 C LEU A 65 10.932 -5.283 9.466 1.00 0.00 C ATOM 1018 O LEU A 65 12.092 -5.576 9.774 1.00 0.00 O ATOM 1019 CB LEU A 65 9.300 -5.563 11.391 1.00 0.00 C ATOM 1020 CG LEU A 65 8.648 -4.851 12.589 1.00 0.00 C ATOM 1021 CD1 LEU A 65 7.739 -5.839 13.326 1.00 0.00 C ATOM 1022 CD2 LEU A 65 9.687 -4.272 13.564 1.00 0.00 C ATOM 0 H LEU A 65 8.107 -4.043 9.747 1.00 0.00 H new ATOM 0 HA LEU A 65 10.687 -3.936 11.067 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.538 -6.098 10.824 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.011 -6.307 11.750 1.00 0.00 H new ATOM 0 HG LEU A 65 8.068 -4.013 12.203 1.00 0.00 H new ATOM 0 HD11 LEU A 65 7.274 -5.341 14.176 1.00 0.00 H new ATOM 0 HD12 LEU A 65 6.965 -6.197 12.647 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.331 -6.683 13.680 1.00 0.00 H new ATOM 0 HD21 LEU A 65 9.175 -3.780 14.391 1.00 0.00 H new ATOM 0 HD22 LEU A 65 10.311 -5.077 13.951 1.00 0.00 H new ATOM 0 HD23 LEU A 65 10.312 -3.547 13.042 1.00 0.00 H new ATOM 1034 N ARG A 66 10.433 -5.480 8.252 1.00 0.00 N ATOM 1035 CA ARG A 66 11.142 -6.132 7.133 1.00 0.00 C ATOM 1036 C ARG A 66 12.163 -5.187 6.475 1.00 0.00 C ATOM 1037 O ARG A 66 13.370 -5.323 6.674 1.00 0.00 O ATOM 1038 CB ARG A 66 10.111 -6.604 6.100 1.00 0.00 C ATOM 1039 CG ARG A 66 10.487 -7.893 5.391 1.00 0.00 C ATOM 1040 CD ARG A 66 10.200 -9.073 6.318 1.00 0.00 C ATOM 1041 NE ARG A 66 9.877 -10.261 5.495 1.00 0.00 N ATOM 1042 CZ ARG A 66 9.776 -11.512 5.937 1.00 0.00 C ATOM 1043 NH1 ARG A 66 10.022 -11.822 7.208 1.00 0.00 N ATOM 1044 NH2 ARG A 66 9.461 -12.482 5.091 1.00 0.00 N ATOM 0 H ARG A 66 9.490 -5.183 8.000 1.00 0.00 H new ATOM 0 HA ARG A 66 11.699 -6.984 7.524 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.151 -6.743 6.598 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.973 -5.820 5.356 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.918 -7.994 4.466 1.00 0.00 H new ATOM 0 HG3 ARG A 66 11.542 -7.878 5.117 1.00 0.00 H new ATOM 0 HD2 ARG A 66 11.065 -9.276 6.949 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.369 -8.837 6.982 1.00 0.00 H new ATOM 0 HE ARG A 66 9.718 -10.106 4.499 1.00 0.00 H new ATOM 0 HH11 ARG A 66 10.295 -11.093 7.867 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.938 -12.789 7.523 1.00 0.00 H new ATOM 0 HH21 ARG A 66 9.298 -12.268 4.107 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.382 -13.443 5.424 1.00 0.00 H new