USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=13 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 26 GLN :FLIP amide:sc= -4.79! C(o=-9.9!,f=-7.5!) USER MOD Set 1.2: A 32 CYS SG : rot -120:sc= -2.68! USER MOD Set 1.3: A 48 CYS SG : rot 180:sc=-0.00698 USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= -0.222 USER MOD Set 2.2: A 40 HIS :FLIP no HD1:sc= -3.94! C(o=-4.9!,f=-4.2!) USER MOD Single : A 10 TYR OH : rot 30:sc= -1.15! USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 39:sc= 0.381 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl -115:sc= -0.202 (180deg=-1.4) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 41 THR OG1 : rot 3:sc= -1.18 USER MOD Single : A 42 LYS NZ :NH3+ -172:sc=-0.00505 (180deg=-0.105) 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= 0.0354 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.933 X(o=-0.93,f=-0.97) USER MOD Single : A 54 ASN : amide:sc= -0.231 K(o=-0.23,f=-0.91) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.406 K(o=-0.41,f=-2.7!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 122 N TYR A 10 -6.677 5.027 -6.720 1.00 0.00 N ATOM 123 CA TYR A 10 -6.915 4.609 -5.321 1.00 0.00 C ATOM 124 C TYR A 10 -7.529 3.191 -5.305 1.00 0.00 C ATOM 125 O TYR A 10 -8.163 2.752 -6.266 1.00 0.00 O ATOM 126 CB TYR A 10 -7.883 5.601 -4.675 1.00 0.00 C ATOM 127 CG TYR A 10 -7.974 5.525 -3.146 1.00 0.00 C ATOM 128 CD1 TYR A 10 -8.727 4.497 -2.533 1.00 0.00 C ATOM 129 CD2 TYR A 10 -7.298 6.490 -2.377 1.00 0.00 C ATOM 130 CE1 TYR A 10 -8.766 4.401 -1.123 1.00 0.00 C ATOM 131 CE2 TYR A 10 -7.357 6.413 -0.974 1.00 0.00 C ATOM 132 CZ TYR A 10 -8.063 5.354 -0.364 1.00 0.00 C ATOM 133 OH TYR A 10 -7.999 5.151 0.979 1.00 0.00 O ATOM 0 HA TYR A 10 -5.976 4.594 -4.767 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.583 6.611 -4.955 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.877 5.437 -5.091 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.270 3.788 -3.140 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.741 7.280 -2.858 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.324 3.613 -0.639 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.865 7.159 -0.367 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.026 4.189 1.166 1.00 0.00 H new ATOM 143 N ILE A 11 -7.304 2.491 -4.200 1.00 0.00 N ATOM 144 CA ILE A 11 -7.842 1.157 -3.956 1.00 0.00 C ATOM 145 C ILE A 11 -9.365 1.268 -3.830 1.00 0.00 C ATOM 146 O ILE A 11 -9.935 1.614 -2.803 1.00 0.00 O ATOM 147 CB ILE A 11 -7.165 0.507 -2.732 1.00 0.00 C ATOM 148 CG1 ILE A 11 -7.591 -0.952 -2.704 1.00 0.00 C ATOM 149 CG2 ILE A 11 -7.501 1.151 -1.377 1.00 0.00 C ATOM 150 CD1 ILE A 11 -6.536 -1.910 -2.191 1.00 0.00 C ATOM 0 H ILE A 11 -6.731 2.841 -3.432 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.623 0.491 -4.791 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.090 0.644 -2.854 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.480 -1.045 -2.081 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.876 -1.253 -3.712 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.976 0.621 -0.582 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.190 2.196 -1.384 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.575 1.093 -1.203 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.929 -2.927 -2.207 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.652 -1.852 -2.827 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.266 -1.641 -1.170 1.00 0.00 H new ATOM 162 N GLN A 12 -10.002 0.978 -4.961 1.00 0.00 N ATOM 163 CA GLN A 12 -11.469 0.966 -5.029 1.00 0.00 C ATOM 164 C GLN A 12 -12.098 0.033 -3.985 1.00 0.00 C ATOM 165 O GLN A 12 -13.251 0.220 -3.593 1.00 0.00 O ATOM 166 CB GLN A 12 -11.940 0.599 -6.444 1.00 0.00 C ATOM 167 CG GLN A 12 -11.476 -0.801 -6.861 1.00 0.00 C ATOM 168 CD GLN A 12 -12.156 -1.234 -8.161 1.00 0.00 C ATOM 169 OE1 GLN A 12 -12.174 -0.556 -9.175 1.00 0.00 O ATOM 170 NE2 GLN A 12 -12.689 -2.437 -8.149 1.00 0.00 N ATOM 0 H GLN A 12 -9.535 0.749 -5.838 1.00 0.00 H new ATOM 0 HA GLN A 12 -11.809 1.975 -4.795 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.028 0.648 -6.487 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -11.559 1.333 -7.154 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -10.394 -0.806 -6.992 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -11.705 -1.515 -6.070 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -12.668 -2.995 -7.296 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -13.123 -2.811 -8.993 1.00 0.00 H new ATOM 179 N THR A 13 -11.277 -0.920 -3.532 1.00 0.00 N ATOM 180 CA THR A 13 -11.635 -1.933 -2.529 1.00 0.00 C ATOM 181 C THR A 13 -10.433 -2.407 -1.715 1.00 0.00 C ATOM 182 O THR A 13 -9.557 -3.072 -2.267 1.00 0.00 O ATOM 183 CB THR A 13 -12.443 -3.076 -3.158 1.00 0.00 C ATOM 184 OG1 THR A 13 -13.798 -2.655 -3.010 1.00 0.00 O ATOM 185 CG2 THR A 13 -12.280 -4.484 -2.583 1.00 0.00 C ATOM 0 H THR A 13 -10.316 -1.012 -3.862 1.00 0.00 H new ATOM 0 HA THR A 13 -12.291 -1.456 -1.801 1.00 0.00 H new ATOM 0 HB THR A 13 -12.080 -3.213 -4.177 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.859 -1.689 -3.164 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.915 -5.178 -3.134 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.239 -4.796 -2.673 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.569 -4.484 -1.532 1.00 0.00 H new ATOM 193 N PRO A 14 -10.455 -2.124 -0.409 1.00 0.00 N ATOM 194 CA PRO A 14 -9.405 -2.579 0.501 1.00 0.00 C ATOM 195 C PRO A 14 -9.437 -4.090 0.716 1.00 0.00 C ATOM 196 O PRO A 14 -10.433 -4.634 1.178 1.00 0.00 O ATOM 197 CB PRO A 14 -9.677 -1.827 1.806 1.00 0.00 C ATOM 198 CG PRO A 14 -11.051 -1.199 1.738 1.00 0.00 C ATOM 199 CD PRO A 14 -11.458 -1.285 0.277 1.00 0.00 C ATOM 0 HA PRO A 14 -8.412 -2.376 0.099 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.617 -2.510 2.653 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.920 -1.059 1.962 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.758 -1.730 2.375 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -11.028 -0.164 2.080 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -12.453 -1.719 0.180 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -11.499 -0.292 -0.170 1.00 0.00 H new ATOM 207 N LEU A 15 -8.318 -4.732 0.413 1.00 0.00 N ATOM 208 CA LEU A 15 -8.225 -6.200 0.528 1.00 0.00 C ATOM 209 C LEU A 15 -7.245 -6.651 1.623 1.00 0.00 C ATOM 210 O LEU A 15 -6.372 -5.879 1.968 1.00 0.00 O ATOM 211 CB LEU A 15 -7.920 -6.838 -0.832 1.00 0.00 C ATOM 212 CG LEU A 15 -6.879 -6.092 -1.666 1.00 0.00 C ATOM 213 CD1 LEU A 15 -6.026 -7.161 -2.315 1.00 0.00 C ATOM 214 CD2 LEU A 15 -7.545 -5.281 -2.764 1.00 0.00 C ATOM 0 H LEU A 15 -7.465 -4.276 0.088 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.203 -6.561 0.848 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.573 -7.859 -0.670 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.846 -6.903 -1.404 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.304 -5.410 -1.040 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.258 -6.691 -2.929 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.553 -7.767 -1.543 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.653 -7.796 -2.941 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.784 -4.759 -3.344 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -8.106 -5.947 -3.419 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.224 -4.554 -2.318 1.00 0.00 H new ATOM 226 N PRO A 16 -7.389 -7.825 2.241 1.00 0.00 N ATOM 227 CA PRO A 16 -6.493 -8.223 3.351 1.00 0.00 C ATOM 228 C PRO A 16 -5.071 -8.472 2.837 1.00 0.00 C ATOM 229 O PRO A 16 -4.907 -9.006 1.733 1.00 0.00 O ATOM 230 CB PRO A 16 -7.130 -9.478 3.939 1.00 0.00 C ATOM 231 CG PRO A 16 -7.959 -10.078 2.802 1.00 0.00 C ATOM 232 CD PRO A 16 -8.363 -8.892 1.928 1.00 0.00 C ATOM 0 HA PRO A 16 -6.390 -7.446 4.109 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.371 -10.179 4.285 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.756 -9.236 4.798 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.379 -10.806 2.234 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.835 -10.599 3.187 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.332 -9.155 0.871 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.381 -8.571 2.147 1.00 0.00 H new ATOM 240 N SER A 17 -4.084 -8.247 3.697 1.00 0.00 N ATOM 241 CA SER A 17 -2.651 -8.515 3.386 1.00 0.00 C ATOM 242 C SER A 17 -2.366 -9.981 3.046 1.00 0.00 C ATOM 243 O SER A 17 -1.407 -10.276 2.335 1.00 0.00 O ATOM 244 CB SER A 17 -1.717 -8.082 4.508 1.00 0.00 C ATOM 245 OG SER A 17 -1.973 -8.882 5.666 1.00 0.00 O ATOM 0 H SER A 17 -4.236 -7.874 4.634 1.00 0.00 H new ATOM 0 HA SER A 17 -2.453 -7.911 2.500 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.678 -8.193 4.196 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.870 -7.028 4.738 1.00 0.00 H new ATOM 0 HG SER A 17 -1.373 -8.609 6.391 1.00 0.00 H new ATOM 251 N ARG A 18 -3.345 -10.840 3.338 1.00 0.00 N ATOM 252 CA ARG A 18 -3.338 -12.269 2.975 1.00 0.00 C ATOM 253 C ARG A 18 -3.409 -12.500 1.449 1.00 0.00 C ATOM 254 O ARG A 18 -3.189 -13.599 0.962 1.00 0.00 O ATOM 255 CB ARG A 18 -4.515 -12.960 3.671 1.00 0.00 C ATOM 256 CG ARG A 18 -4.116 -14.407 3.959 1.00 0.00 C ATOM 257 CD ARG A 18 -5.140 -15.125 4.842 1.00 0.00 C ATOM 258 NE ARG A 18 -6.258 -15.643 4.053 1.00 0.00 N ATOM 259 CZ ARG A 18 -7.355 -16.211 4.551 1.00 0.00 C ATOM 260 NH1 ARG A 18 -7.558 -16.286 5.869 1.00 0.00 N ATOM 261 NH2 ARG A 18 -8.283 -16.705 3.747 1.00 0.00 N ATOM 0 H ARG A 18 -4.185 -10.561 3.844 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.391 -12.695 3.307 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.766 -12.443 4.597 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.402 -12.929 3.039 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.009 -14.947 3.018 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.142 -14.423 4.448 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.655 -15.946 5.370 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.516 -14.437 5.599 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.192 -15.563 3.038 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.866 -15.904 6.514 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.405 -16.725 6.230 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.162 -16.653 2.736 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.119 -17.138 4.139 1.00 0.00 H new ATOM 275 N ALA A 19 -3.776 -11.440 0.730 1.00 0.00 N ATOM 276 CA ALA A 19 -3.825 -11.446 -0.742 1.00 0.00 C ATOM 277 C ALA A 19 -2.682 -10.605 -1.337 1.00 0.00 C ATOM 278 O ALA A 19 -2.520 -10.586 -2.554 1.00 0.00 O ATOM 279 CB ALA A 19 -5.196 -10.922 -1.174 1.00 0.00 C ATOM 0 H ALA A 19 -4.049 -10.550 1.146 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.689 -12.460 -1.117 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.257 -10.917 -2.262 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.976 -11.567 -0.770 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.333 -9.908 -0.798 1.00 0.00 H new ATOM 285 N ILE A 20 -1.811 -10.062 -0.491 1.00 0.00 N ATOM 286 CA ILE A 20 -0.705 -9.205 -0.912 1.00 0.00 C ATOM 287 C ILE A 20 0.589 -10.029 -0.887 1.00 0.00 C ATOM 288 O ILE A 20 1.045 -10.504 0.151 1.00 0.00 O ATOM 289 CB ILE A 20 -0.646 -7.964 -0.006 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.761 -6.962 -0.348 1.00 0.00 C ATOM 291 CG2 ILE A 20 0.694 -7.241 -0.110 1.00 0.00 C ATOM 292 CD1 ILE A 20 -3.205 -7.339 -0.033 1.00 0.00 C ATOM 0 H ILE A 20 -1.853 -10.206 0.518 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.847 -8.844 -1.931 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.778 -8.332 1.011 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.541 -6.031 0.174 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.700 -6.751 -1.416 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.690 -6.371 0.547 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.496 -7.917 0.187 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.854 -6.918 -1.139 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.867 -6.527 -0.334 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.471 -8.245 -0.577 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.310 -7.514 1.038 1.00 0.00 H new ATOM 304 N VAL A 21 1.168 -10.085 -2.078 1.00 0.00 N ATOM 305 CA VAL A 21 2.439 -10.804 -2.291 1.00 0.00 C ATOM 306 C VAL A 21 3.657 -9.862 -2.264 1.00 0.00 C ATOM 307 O VAL A 21 4.640 -10.128 -1.578 1.00 0.00 O ATOM 308 CB VAL A 21 2.401 -11.708 -3.538 1.00 0.00 C ATOM 309 CG1 VAL A 21 1.409 -12.857 -3.348 1.00 0.00 C ATOM 310 CG2 VAL A 21 2.109 -11.004 -4.865 1.00 0.00 C ATOM 0 H VAL A 21 0.788 -9.646 -2.916 1.00 0.00 H new ATOM 0 HA VAL A 21 2.564 -11.476 -1.442 1.00 0.00 H new ATOM 0 HB VAL A 21 3.423 -12.079 -3.621 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.400 -13.481 -4.241 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.708 -13.457 -2.489 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.411 -12.452 -3.178 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.107 -11.736 -5.672 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.135 -10.518 -4.813 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.878 -10.255 -5.056 1.00 0.00 H new ATOM 320 N GLY A 22 3.509 -8.728 -2.940 1.00 0.00 N ATOM 321 CA GLY A 22 4.555 -7.689 -3.010 1.00 0.00 C ATOM 322 C GLY A 22 3.895 -6.327 -2.982 1.00 0.00 C ATOM 323 O GLY A 22 2.751 -6.196 -3.396 1.00 0.00 O ATOM 0 H GLY A 22 2.663 -8.494 -3.459 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.245 -7.791 -2.172 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.141 -7.805 -3.921 1.00 0.00 H new ATOM 327 N PHE A 23 4.500 -5.410 -2.237 1.00 0.00 N ATOM 328 CA PHE A 23 4.021 -4.031 -2.152 1.00 0.00 C ATOM 329 C PHE A 23 5.148 -3.050 -1.874 1.00 0.00 C ATOM 330 O PHE A 23 6.219 -3.449 -1.423 1.00 0.00 O ATOM 331 CB PHE A 23 2.911 -3.888 -1.117 1.00 0.00 C ATOM 332 CG PHE A 23 3.370 -4.167 0.302 1.00 0.00 C ATOM 333 CD1 PHE A 23 3.474 -5.497 0.753 1.00 0.00 C ATOM 334 CD2 PHE A 23 3.725 -3.070 1.091 1.00 0.00 C ATOM 335 CE1 PHE A 23 3.975 -5.750 2.038 1.00 0.00 C ATOM 336 CE2 PHE A 23 4.205 -3.327 2.380 1.00 0.00 C ATOM 337 CZ PHE A 23 4.341 -4.651 2.829 1.00 0.00 C ATOM 0 H PHE A 23 5.332 -5.597 -1.677 1.00 0.00 H new ATOM 0 HA PHE A 23 3.606 -3.783 -3.129 1.00 0.00 H new ATOM 0 HB2 PHE A 23 2.505 -2.878 -1.168 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.099 -4.570 -1.369 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.171 -6.314 0.115 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.632 -2.060 0.719 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.076 -6.760 2.407 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.471 -2.507 3.030 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.741 -4.829 3.816 1.00 0.00 H new ATOM 347 N THR A 24 4.805 -1.777 -1.982 1.00 0.00 N ATOM 348 CA THR A 24 5.764 -0.679 -1.791 1.00 0.00 C ATOM 349 C THR A 24 5.031 0.528 -1.181 1.00 0.00 C ATOM 350 O THR A 24 3.818 0.545 -1.006 1.00 0.00 O ATOM 351 CB THR A 24 6.427 -0.350 -3.147 1.00 0.00 C ATOM 352 OG1 THR A 24 6.659 -1.570 -3.859 1.00 0.00 O ATOM 353 CG2 THR A 24 7.768 0.356 -2.971 1.00 0.00 C ATOM 0 H THR A 24 3.859 -1.467 -2.204 1.00 0.00 H new ATOM 0 HA THR A 24 6.557 -0.963 -1.099 1.00 0.00 H new ATOM 0 HB THR A 24 5.754 0.312 -3.692 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.078 -1.370 -4.722 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.199 0.568 -3.950 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.619 1.290 -2.430 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.446 -0.286 -2.408 1.00 0.00 H new ATOM 361 N ARG A 25 5.834 1.509 -0.820 1.00 0.00 N ATOM 362 CA ARG A 25 5.351 2.749 -0.186 1.00 0.00 C ATOM 363 C ARG A 25 5.332 3.870 -1.226 1.00 0.00 C ATOM 364 O ARG A 25 6.270 4.022 -2.009 1.00 0.00 O ATOM 365 CB ARG A 25 6.329 3.119 0.920 1.00 0.00 C ATOM 366 CG ARG A 25 6.306 2.110 2.074 1.00 0.00 C ATOM 367 CD ARG A 25 5.551 2.666 3.280 1.00 0.00 C ATOM 368 NE ARG A 25 6.200 3.894 3.767 1.00 0.00 N ATOM 369 CZ ARG A 25 7.337 3.994 4.463 1.00 0.00 C ATOM 370 NH1 ARG A 25 8.011 2.935 4.886 1.00 0.00 N ATOM 371 NH2 ARG A 25 7.803 5.195 4.744 1.00 0.00 N ATOM 0 H ARG A 25 6.845 1.482 -0.953 1.00 0.00 H new ATOM 0 HA ARG A 25 4.348 2.608 0.216 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.337 3.175 0.508 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.085 4.111 1.302 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.835 1.185 1.742 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.327 1.862 2.364 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.518 2.877 3.005 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.523 1.921 4.075 1.00 0.00 H new ATOM 0 HE ARG A 25 5.727 4.771 3.548 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.666 1.997 4.683 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.875 3.058 5.414 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.298 6.024 4.431 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.669 5.295 5.274 1.00 0.00 H new ATOM 385 N GLN A 26 4.226 4.602 -1.247 1.00 0.00 N ATOM 386 CA GLN A 26 4.091 5.744 -2.171 1.00 0.00 C ATOM 387 C GLN A 26 3.801 7.007 -1.375 1.00 0.00 C ATOM 388 O GLN A 26 2.680 7.274 -0.943 1.00 0.00 O ATOM 389 CB GLN A 26 2.965 5.506 -3.165 1.00 0.00 C ATOM 390 CG GLN A 26 3.082 6.251 -4.487 1.00 0.00 C ATOM 391 CD GLN A 26 1.969 5.767 -5.426 1.00 0.00 C ATOM 392 OE1 GLN A 26 0.740 5.841 -4.975 1.00 0.00 O flip ATOM 393 NE2 GLN A 26 2.187 5.375 -6.559 1.00 0.00 N flip ATOM 0 H GLN A 26 3.416 4.438 -0.649 1.00 0.00 H new ATOM 0 HA GLN A 26 5.025 5.855 -2.723 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.910 4.438 -3.375 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.023 5.787 -2.693 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.998 7.325 -4.324 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.059 6.072 -4.936 1.00 0.00 H new ATOM 0 HE21 GLN A 26 3.145 5.320 -6.904 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.411 5.102 -7.162 1.00 0.00 H new ATOM 402 N MET A 27 4.909 7.665 -1.082 1.00 0.00 N ATOM 403 CA MET A 27 4.911 8.926 -0.324 1.00 0.00 C ATOM 404 C MET A 27 4.290 10.047 -1.173 1.00 0.00 C ATOM 405 O MET A 27 4.346 10.027 -2.407 1.00 0.00 O ATOM 406 CB MET A 27 6.339 9.339 0.079 1.00 0.00 C ATOM 407 CG MET A 27 7.234 8.184 0.532 1.00 0.00 C ATOM 408 SD MET A 27 8.462 7.795 -0.769 1.00 0.00 S ATOM 409 CE MET A 27 8.282 6.037 -0.910 1.00 0.00 C ATOM 0 H MET A 27 5.838 7.349 -1.358 1.00 0.00 H new ATOM 0 HA MET A 27 4.325 8.768 0.581 1.00 0.00 H new ATOM 0 HB2 MET A 27 6.812 9.836 -0.768 1.00 0.00 H new ATOM 0 HB3 MET A 27 6.277 10.071 0.885 1.00 0.00 H new ATOM 0 HG2 MET A 27 7.745 8.450 1.457 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.627 7.304 0.745 1.00 0.00 H new ATOM 0 HE1 MET A 27 9.205 5.550 -0.594 1.00 0.00 H new ATOM 0 HE2 MET A 27 7.460 5.703 -0.276 1.00 0.00 H new ATOM 0 HE3 MET A 27 8.070 5.775 -1.947 1.00 0.00 H new ATOM 419 N ALA A 28 3.766 11.037 -0.476 1.00 0.00 N ATOM 420 CA ALA A 28 3.136 12.226 -1.078 1.00 0.00 C ATOM 421 C ALA A 28 4.173 13.314 -1.339 1.00 0.00 C ATOM 422 O ALA A 28 4.643 13.953 -0.396 1.00 0.00 O ATOM 423 CB ALA A 28 2.056 12.730 -0.118 1.00 0.00 C ATOM 0 H ALA A 28 3.759 11.050 0.544 1.00 0.00 H new ATOM 0 HA ALA A 28 2.690 11.964 -2.038 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.575 13.611 -0.542 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.312 11.948 0.035 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.511 12.990 0.838 1.00 0.00 H new ATOM 429 N ASP A 29 4.684 13.324 -2.572 1.00 0.00 N ATOM 430 CA ASP A 29 5.719 14.282 -3.042 1.00 0.00 C ATOM 431 C ASP A 29 6.119 14.036 -4.495 1.00 0.00 C ATOM 432 O ASP A 29 6.150 14.969 -5.292 1.00 0.00 O ATOM 433 CB ASP A 29 7.000 14.225 -2.193 1.00 0.00 C ATOM 434 CG ASP A 29 7.205 15.470 -1.331 1.00 0.00 C ATOM 435 OD1 ASP A 29 6.263 16.283 -1.184 1.00 0.00 O ATOM 436 OD2 ASP A 29 8.356 15.603 -0.861 1.00 0.00 O ATOM 0 H ASP A 29 4.394 12.662 -3.292 1.00 0.00 H new ATOM 0 HA ASP A 29 5.255 15.263 -2.945 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.963 13.347 -1.549 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.860 14.101 -2.851 1.00 0.00 H new ATOM 442 N GLU A 30 6.593 12.815 -4.746 1.00 0.00 N ATOM 443 CA GLU A 30 7.084 12.391 -6.077 1.00 0.00 C ATOM 444 C GLU A 30 5.948 12.455 -7.125 1.00 0.00 C ATOM 445 O GLU A 30 5.036 13.275 -7.013 1.00 0.00 O ATOM 446 CB GLU A 30 7.714 10.994 -5.938 1.00 0.00 C ATOM 447 CG GLU A 30 8.900 10.850 -6.902 1.00 0.00 C ATOM 448 CD GLU A 30 8.848 9.545 -7.689 1.00 0.00 C ATOM 449 OE1 GLU A 30 9.152 8.494 -7.089 1.00 0.00 O ATOM 450 OE2 GLU A 30 8.384 9.628 -8.848 1.00 0.00 O ATOM 0 H GLU A 30 6.651 12.084 -4.037 1.00 0.00 H new ATOM 0 HA GLU A 30 7.854 13.071 -6.442 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.048 10.838 -4.912 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.968 10.228 -6.150 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.906 11.691 -7.596 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.832 10.895 -6.338 1.00 0.00 H new ATOM 457 N ALA A 31 5.928 11.519 -8.071 1.00 0.00 N ATOM 458 CA ALA A 31 4.829 11.380 -9.052 1.00 0.00 C ATOM 459 C ALA A 31 3.445 11.309 -8.386 1.00 0.00 C ATOM 460 O ALA A 31 2.450 11.754 -8.946 1.00 0.00 O ATOM 461 CB ALA A 31 5.080 10.130 -9.905 1.00 0.00 C ATOM 0 H ALA A 31 6.670 10.829 -8.188 1.00 0.00 H new ATOM 0 HA ALA A 31 4.822 12.271 -9.679 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.275 10.018 -10.632 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.031 10.232 -10.429 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.113 9.251 -9.261 1.00 0.00 H new ATOM 467 N CYS A 32 3.445 10.862 -7.125 1.00 0.00 N ATOM 468 CA CYS A 32 2.272 10.934 -6.256 1.00 0.00 C ATOM 469 C CYS A 32 2.291 12.146 -5.348 1.00 0.00 C ATOM 470 O CYS A 32 3.313 12.474 -4.747 1.00 0.00 O ATOM 471 CB CYS A 32 2.087 9.680 -5.415 1.00 0.00 C ATOM 472 SG CYS A 32 0.879 8.538 -6.185 1.00 0.00 S ATOM 0 H CYS A 32 4.261 10.440 -6.681 1.00 0.00 H new ATOM 0 HA CYS A 32 1.426 11.024 -6.937 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.045 9.174 -5.296 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.746 9.955 -4.417 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.116 8.345 -5.371 1.00 0.00 H new ATOM 477 N ASP A 33 1.103 12.717 -5.190 1.00 0.00 N ATOM 478 CA ASP A 33 0.887 13.835 -4.251 1.00 0.00 C ATOM 479 C ASP A 33 0.167 13.384 -2.981 1.00 0.00 C ATOM 480 O ASP A 33 -0.040 14.159 -2.051 1.00 0.00 O ATOM 481 CB ASP A 33 0.131 14.946 -4.979 1.00 0.00 C ATOM 482 CG ASP A 33 -0.046 16.259 -4.193 1.00 0.00 C ATOM 483 OD1 ASP A 33 -0.957 17.013 -4.573 1.00 0.00 O ATOM 484 OD2 ASP A 33 0.751 16.502 -3.256 1.00 0.00 O ATOM 0 H ASP A 33 0.266 12.430 -5.697 1.00 0.00 H new ATOM 0 HA ASP A 33 1.852 14.219 -3.920 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.655 15.168 -5.909 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.856 14.571 -5.251 1.00 0.00 H new ATOM 490 N ILE A 34 -0.273 12.133 -2.991 1.00 0.00 N ATOM 491 CA ILE A 34 -0.931 11.501 -1.839 1.00 0.00 C ATOM 492 C ILE A 34 -0.145 10.267 -1.410 1.00 0.00 C ATOM 493 O ILE A 34 0.740 9.781 -2.117 1.00 0.00 O ATOM 494 CB ILE A 34 -2.409 11.178 -2.128 1.00 0.00 C ATOM 495 CG1 ILE A 34 -2.606 10.334 -3.394 1.00 0.00 C ATOM 496 CG2 ILE A 34 -3.135 12.515 -2.158 1.00 0.00 C ATOM 497 CD1 ILE A 34 -4.067 9.975 -3.695 1.00 0.00 C ATOM 0 H ILE A 34 -0.186 11.518 -3.800 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.935 12.209 -1.010 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.828 10.541 -1.350 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.195 10.877 -4.245 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.031 9.413 -3.295 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.193 12.350 -2.360 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.023 13.012 -1.194 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.710 13.142 -2.941 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.115 9.378 -4.606 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.480 9.403 -2.864 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.646 10.889 -3.829 1.00 0.00 H new ATOM 509 N ASN A 35 -0.532 9.786 -0.247 1.00 0.00 N ATOM 510 CA ASN A 35 0.110 8.594 0.312 1.00 0.00 C ATOM 511 C ASN A 35 -0.774 7.400 -0.046 1.00 0.00 C ATOM 512 O ASN A 35 -1.995 7.439 0.149 1.00 0.00 O ATOM 513 CB ASN A 35 0.235 8.743 1.826 1.00 0.00 C ATOM 514 CG ASN A 35 0.949 10.019 2.247 1.00 0.00 C ATOM 515 OD1 ASN A 35 2.153 10.163 2.192 1.00 0.00 O ATOM 516 ND2 ASN A 35 0.143 10.992 2.600 1.00 0.00 N ATOM 0 H ASN A 35 -1.273 10.186 0.328 1.00 0.00 H new ATOM 0 HA ASN A 35 1.113 8.454 -0.091 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -0.761 8.729 2.269 1.00 0.00 H new ATOM 0 HB3 ASN A 35 0.774 7.884 2.226 1.00 0.00 H new ATOM 0 HD21 ASN A 35 0.523 11.908 2.840 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -0.864 10.833 2.635 1.00 0.00 H new ATOM 523 N ALA A 36 -0.154 6.415 -0.676 1.00 0.00 N ATOM 524 CA ALA A 36 -0.844 5.164 -1.037 1.00 0.00 C ATOM 525 C ALA A 36 0.114 3.978 -1.048 1.00 0.00 C ATOM 526 O ALA A 36 1.291 4.122 -1.353 1.00 0.00 O ATOM 527 CB ALA A 36 -1.535 5.317 -2.394 1.00 0.00 C ATOM 0 H ALA A 36 0.827 6.447 -0.953 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.599 4.964 -0.277 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.042 4.387 -2.651 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -2.264 6.125 -2.342 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -0.792 5.548 -3.157 1.00 0.00 H new ATOM 533 N ILE A 37 -0.347 2.839 -0.585 1.00 0.00 N ATOM 534 CA ILE A 37 0.527 1.663 -0.522 1.00 0.00 C ATOM 535 C ILE A 37 0.393 0.899 -1.820 1.00 0.00 C ATOM 536 O ILE A 37 -0.683 0.412 -2.144 1.00 0.00 O ATOM 537 CB ILE A 37 0.242 0.824 0.724 1.00 0.00 C ATOM 538 CG1 ILE A 37 0.288 1.687 1.999 1.00 0.00 C ATOM 539 CG2 ILE A 37 1.159 -0.405 0.808 1.00 0.00 C ATOM 540 CD1 ILE A 37 1.441 2.697 2.128 1.00 0.00 C ATOM 0 H ILE A 37 -1.299 2.690 -0.250 1.00 0.00 H new ATOM 0 HA ILE A 37 1.569 1.965 -0.419 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.774 0.438 0.640 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.651 2.237 2.068 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.329 1.017 2.858 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.924 -0.974 1.708 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.006 -1.034 -0.069 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.199 -0.081 0.845 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.350 3.235 3.072 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.393 2.167 2.103 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.398 3.406 1.301 1.00 0.00 H new ATOM 552 N ILE A 38 1.485 1.008 -2.576 1.00 0.00 N ATOM 553 CA ILE A 38 1.622 0.361 -3.888 1.00 0.00 C ATOM 554 C ILE A 38 1.672 -1.168 -3.697 1.00 0.00 C ATOM 555 O ILE A 38 2.748 -1.756 -3.700 1.00 0.00 O ATOM 556 CB ILE A 38 2.832 0.921 -4.653 1.00 0.00 C ATOM 557 CG1 ILE A 38 2.673 2.405 -4.963 1.00 0.00 C ATOM 558 CG2 ILE A 38 2.994 0.227 -6.000 1.00 0.00 C ATOM 559 CD1 ILE A 38 4.006 3.032 -5.396 1.00 0.00 C ATOM 0 H ILE A 38 2.304 1.548 -2.298 1.00 0.00 H new ATOM 0 HA ILE A 38 0.754 0.585 -4.508 1.00 0.00 H new ATOM 0 HB ILE A 38 3.693 0.752 -4.006 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.934 2.536 -5.753 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.294 2.924 -4.082 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.857 0.641 -6.521 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.143 -0.841 -5.843 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.098 0.384 -6.600 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.858 4.091 -5.610 1.00 0.00 H new ATOM 0 HD12 ILE A 38 4.737 2.922 -4.595 1.00 0.00 H new ATOM 0 HD13 ILE A 38 4.371 2.529 -6.291 1.00 0.00 H new ATOM 571 N PHE A 39 0.510 -1.758 -3.498 1.00 0.00 N ATOM 572 CA PHE A 39 0.308 -3.215 -3.410 1.00 0.00 C ATOM 573 C PHE A 39 0.389 -3.886 -4.777 1.00 0.00 C ATOM 574 O PHE A 39 0.181 -3.244 -5.803 1.00 0.00 O ATOM 575 CB PHE A 39 -1.025 -3.543 -2.752 1.00 0.00 C ATOM 576 CG PHE A 39 -1.035 -3.216 -1.270 1.00 0.00 C ATOM 577 CD1 PHE A 39 -0.279 -4.054 -0.429 1.00 0.00 C ATOM 578 CD2 PHE A 39 -1.872 -2.210 -0.733 1.00 0.00 C ATOM 579 CE1 PHE A 39 -0.377 -3.928 0.962 1.00 0.00 C ATOM 580 CE2 PHE A 39 -1.954 -2.086 0.671 1.00 0.00 C ATOM 581 CZ PHE A 39 -1.216 -2.939 1.513 1.00 0.00 C ATOM 0 H PHE A 39 -0.356 -1.231 -3.388 1.00 0.00 H new ATOM 0 HA PHE A 39 1.116 -3.608 -2.793 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.819 -2.986 -3.249 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.244 -4.602 -2.889 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.378 -4.796 -0.858 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.434 -1.553 -1.381 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.187 -4.584 1.608 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.590 -1.328 1.104 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.293 -2.835 2.585 1.00 0.00 H new ATOM 591 N HIS A 40 0.631 -5.184 -4.746 1.00 0.00 N ATOM 592 CA HIS A 40 0.783 -6.005 -5.961 1.00 0.00 C ATOM 593 C HIS A 40 0.399 -7.430 -5.589 1.00 0.00 C ATOM 594 O HIS A 40 1.204 -8.253 -5.174 1.00 0.00 O ATOM 595 CB HIS A 40 2.245 -6.039 -6.444 1.00 0.00 C ATOM 596 CG HIS A 40 2.900 -4.668 -6.515 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.839 -4.199 -5.697 1.00 0.00 N flip ATOM 598 CD2 HIS A 40 2.627 -3.740 -7.414 1.00 0.00 C flip ATOM 599 CE1 HIS A 40 4.137 -2.967 -6.092 1.00 0.00 C flip ATOM 600 NE2 HIS A 40 3.416 -2.706 -7.177 1.00 0.00 N flip ATOM 0 H HIS A 40 0.730 -5.713 -3.879 1.00 0.00 H new ATOM 0 HA HIS A 40 0.161 -5.585 -6.751 1.00 0.00 H new ATOM 0 HB2 HIS A 40 2.825 -6.674 -5.774 1.00 0.00 H new ATOM 0 HB3 HIS A 40 2.281 -6.500 -7.431 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.891 -3.813 -8.201 1.00 0.00 H new ATOM 0 HE1 HIS A 40 4.839 -2.298 -5.617 1.00 0.00 H new ATOM 0 HE2 HIS A 40 3.463 -1.852 -7.733 1.00 0.00 H new ATOM 609 N THR A 41 -0.905 -7.577 -5.435 1.00 0.00 N ATOM 610 CA THR A 41 -1.518 -8.879 -5.117 1.00 0.00 C ATOM 611 C THR A 41 -1.341 -9.856 -6.281 1.00 0.00 C ATOM 612 O THR A 41 -0.867 -9.508 -7.360 1.00 0.00 O ATOM 613 CB THR A 41 -2.995 -8.622 -4.832 1.00 0.00 C ATOM 614 OG1 THR A 41 -3.536 -7.963 -5.944 1.00 0.00 O ATOM 615 CG2 THR A 41 -3.135 -7.723 -3.614 1.00 0.00 C ATOM 0 H THR A 41 -1.574 -6.812 -5.523 1.00 0.00 H new ATOM 0 HA THR A 41 -1.039 -9.333 -4.250 1.00 0.00 H new ATOM 0 HB THR A 41 -3.511 -9.563 -4.643 1.00 0.00 H new ATOM 0 HG1 THR A 41 -2.850 -7.876 -6.638 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.191 -7.542 -3.415 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.680 -8.208 -2.750 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.634 -6.774 -3.803 1.00 0.00 H new ATOM 623 N LYS A 42 -1.723 -11.105 -6.034 1.00 0.00 N ATOM 624 CA LYS A 42 -1.604 -12.154 -7.064 1.00 0.00 C ATOM 625 C LYS A 42 -2.830 -12.195 -7.998 1.00 0.00 C ATOM 626 O LYS A 42 -2.872 -12.933 -8.989 1.00 0.00 O ATOM 627 CB LYS A 42 -1.360 -13.508 -6.383 1.00 0.00 C ATOM 628 CG LYS A 42 -0.685 -14.527 -7.325 1.00 0.00 C ATOM 629 CD LYS A 42 0.818 -14.310 -7.440 1.00 0.00 C ATOM 630 CE LYS A 42 1.472 -15.279 -8.443 1.00 0.00 C ATOM 631 NZ LYS A 42 1.285 -16.684 -8.041 1.00 0.00 N ATOM 0 H LYS A 42 -2.113 -11.421 -5.146 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.752 -11.919 -7.701 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.734 -13.361 -5.503 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.310 -13.913 -6.035 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.876 -15.536 -6.960 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.136 -14.456 -8.315 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.012 -13.283 -7.750 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.278 -14.439 -6.460 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.043 -15.123 -9.433 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.537 -15.060 -8.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 1.850 -17.300 -8.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.593 -16.807 -7.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 0.280 -16.938 -8.123 1.00 0.00 H new ATOM 645 N LYS A 43 -3.830 -11.374 -7.673 1.00 0.00 N ATOM 646 CA LYS A 43 -5.069 -11.263 -8.469 1.00 0.00 C ATOM 647 C LYS A 43 -5.515 -9.796 -8.628 1.00 0.00 C ATOM 648 O LYS A 43 -6.698 -9.474 -8.617 1.00 0.00 O ATOM 649 CB LYS A 43 -6.156 -12.120 -7.802 1.00 0.00 C ATOM 650 CG LYS A 43 -7.160 -12.608 -8.841 1.00 0.00 C ATOM 651 CD LYS A 43 -6.833 -14.026 -9.317 1.00 0.00 C ATOM 652 CE LYS A 43 -7.692 -14.375 -10.533 1.00 0.00 C ATOM 653 NZ LYS A 43 -7.843 -15.837 -10.634 1.00 0.00 N ATOM 0 H LYS A 43 -3.811 -10.766 -6.854 1.00 0.00 H new ATOM 0 HA LYS A 43 -4.886 -11.633 -9.478 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -5.699 -12.973 -7.300 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.669 -11.537 -7.037 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -8.163 -12.589 -8.416 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -7.162 -11.929 -9.693 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.776 -14.099 -9.574 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -7.016 -14.740 -8.514 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.671 -13.904 -10.445 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.231 -13.984 -11.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -8.428 -16.069 -11.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.906 -16.276 -10.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -8.302 -16.199 -9.774 1.00 0.00 H new ATOM 667 N ARG A 44 -4.526 -8.896 -8.735 1.00 0.00 N ATOM 668 CA ARG A 44 -4.758 -7.454 -8.945 1.00 0.00 C ATOM 669 C ARG A 44 -3.409 -6.796 -9.220 1.00 0.00 C ATOM 670 O ARG A 44 -2.421 -7.020 -8.525 1.00 0.00 O ATOM 671 CB ARG A 44 -5.387 -6.819 -7.701 1.00 0.00 C ATOM 672 CG ARG A 44 -6.609 -5.947 -7.933 1.00 0.00 C ATOM 673 CD ARG A 44 -7.242 -5.665 -6.560 1.00 0.00 C ATOM 674 NE ARG A 44 -8.545 -6.336 -6.459 1.00 0.00 N ATOM 675 CZ ARG A 44 -9.665 -5.953 -7.071 1.00 0.00 C ATOM 676 NH1 ARG A 44 -9.692 -4.883 -7.857 1.00 0.00 N ATOM 677 NH2 ARG A 44 -10.770 -6.655 -6.918 1.00 0.00 N ATOM 0 H ARG A 44 -3.539 -9.146 -8.679 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.441 -7.312 -9.783 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.663 -7.617 -7.012 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.627 -6.217 -7.203 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.328 -5.016 -8.424 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.321 -6.450 -8.587 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.581 -6.015 -5.767 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.365 -4.591 -6.421 1.00 0.00 H new ATOM 0 HE ARG A 44 -8.597 -7.167 -5.870 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -8.844 -4.336 -8.002 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -10.561 -4.609 -8.315 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -10.767 -7.490 -6.332 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -11.628 -6.363 -7.386 1.00 0.00 H new ATOM 691 N LYS A 45 -3.422 -6.054 -10.316 1.00 0.00 N ATOM 692 CA LYS A 45 -2.247 -5.260 -10.736 1.00 0.00 C ATOM 693 C LYS A 45 -1.907 -4.204 -9.670 1.00 0.00 C ATOM 694 O LYS A 45 -2.503 -4.197 -8.592 1.00 0.00 O ATOM 695 CB LYS A 45 -2.511 -4.612 -12.103 1.00 0.00 C ATOM 696 CG LYS A 45 -1.955 -5.468 -13.257 1.00 0.00 C ATOM 697 CD LYS A 45 -2.755 -6.745 -13.465 1.00 0.00 C ATOM 698 CE LYS A 45 -1.982 -7.759 -14.306 1.00 0.00 C ATOM 699 NZ LYS A 45 -2.475 -9.102 -13.957 1.00 0.00 N ATOM 0 H LYS A 45 -4.226 -5.976 -10.939 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.386 -5.920 -10.836 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.583 -4.472 -12.238 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.054 -3.623 -12.131 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -1.963 -4.883 -14.177 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -0.916 -5.723 -13.050 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.000 -7.184 -12.498 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.699 -6.508 -13.955 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.126 -7.563 -15.369 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -0.913 -7.682 -14.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.965 -9.815 -14.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -2.316 -9.278 -12.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -3.492 -9.163 -14.164 1.00 0.00 H new ATOM 713 N SER A 46 -0.903 -3.384 -9.962 1.00 0.00 N ATOM 714 CA SER A 46 -0.458 -2.278 -9.084 1.00 0.00 C ATOM 715 C SER A 46 -1.632 -1.572 -8.402 1.00 0.00 C ATOM 716 O SER A 46 -2.504 -0.969 -9.025 1.00 0.00 O ATOM 717 CB SER A 46 0.378 -1.251 -9.856 1.00 0.00 C ATOM 718 OG SER A 46 0.193 -1.372 -11.273 1.00 0.00 O ATOM 0 H SER A 46 -0.361 -3.459 -10.823 1.00 0.00 H new ATOM 0 HA SER A 46 0.162 -2.734 -8.312 1.00 0.00 H new ATOM 0 HB2 SER A 46 0.103 -0.245 -9.538 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.432 -1.385 -9.614 1.00 0.00 H new ATOM 0 HG SER A 46 0.740 -0.701 -11.733 1.00 0.00 H new ATOM 724 N VAL A 47 -1.719 -1.861 -7.117 1.00 0.00 N ATOM 725 CA VAL A 47 -2.809 -1.374 -6.266 1.00 0.00 C ATOM 726 C VAL A 47 -2.258 -0.239 -5.408 1.00 0.00 C ATOM 727 O VAL A 47 -1.134 -0.291 -4.954 1.00 0.00 O ATOM 728 CB VAL A 47 -3.373 -2.571 -5.472 1.00 0.00 C ATOM 729 CG1 VAL A 47 -3.918 -2.240 -4.093 1.00 0.00 C ATOM 730 CG2 VAL A 47 -4.463 -3.256 -6.292 1.00 0.00 C ATOM 0 H VAL A 47 -1.039 -2.440 -6.625 1.00 0.00 H new ATOM 0 HA VAL A 47 -3.647 -0.962 -6.829 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.520 -3.228 -5.298 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.289 -3.149 -3.621 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -3.124 -1.811 -3.481 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -4.732 -1.521 -4.186 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -4.862 -4.102 -5.732 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -5.264 -2.546 -6.497 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -4.042 -3.610 -7.233 1.00 0.00 H new ATOM 740 N CYS A 48 -3.081 0.770 -5.165 1.00 0.00 N ATOM 741 CA CYS A 48 -2.638 1.885 -4.317 1.00 0.00 C ATOM 742 C CYS A 48 -3.645 2.131 -3.206 1.00 0.00 C ATOM 743 O CYS A 48 -4.764 2.547 -3.440 1.00 0.00 O ATOM 744 CB CYS A 48 -2.468 3.164 -5.118 1.00 0.00 C ATOM 745 SG CYS A 48 -1.324 2.911 -6.511 1.00 0.00 S ATOM 0 H CYS A 48 -4.032 0.848 -5.526 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.673 1.607 -3.894 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.437 3.494 -5.493 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.090 3.956 -4.471 1.00 0.00 H new ATOM 0 HG CYS A 48 -1.200 4.020 -7.178 1.00 0.00 H new ATOM 750 N ALA A 49 -3.209 1.879 -1.991 1.00 0.00 N ATOM 751 CA ALA A 49 -4.133 1.993 -0.860 1.00 0.00 C ATOM 752 C ALA A 49 -3.657 2.987 0.187 1.00 0.00 C ATOM 753 O ALA A 49 -2.633 2.773 0.816 1.00 0.00 O ATOM 754 CB ALA A 49 -4.273 0.588 -0.317 1.00 0.00 C ATOM 0 H ALA A 49 -2.256 1.602 -1.754 1.00 0.00 H new ATOM 0 HA ALA A 49 -5.098 2.393 -1.172 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -4.952 0.593 0.535 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -4.671 -0.064 -1.094 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -3.297 0.221 -0.000 1.00 0.00 H new ATOM 760 N ASP A 50 -4.429 4.062 0.368 1.00 0.00 N ATOM 761 CA ASP A 50 -4.032 5.126 1.330 1.00 0.00 C ATOM 762 C ASP A 50 -3.669 4.519 2.701 1.00 0.00 C ATOM 763 O ASP A 50 -4.439 3.701 3.210 1.00 0.00 O ATOM 764 CB ASP A 50 -5.154 6.133 1.528 1.00 0.00 C ATOM 765 CG ASP A 50 -4.737 7.572 1.225 1.00 0.00 C ATOM 766 OD1 ASP A 50 -4.687 7.912 0.018 1.00 0.00 O ATOM 767 OD2 ASP A 50 -4.506 8.325 2.196 1.00 0.00 O ATOM 0 H ASP A 50 -5.310 4.229 -0.118 1.00 0.00 H new ATOM 0 HA ASP A 50 -3.162 5.630 0.909 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.993 5.863 0.886 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.508 6.074 2.557 1.00 0.00 H new ATOM 773 N PRO A 51 -2.489 4.882 3.241 1.00 0.00 N ATOM 774 CA PRO A 51 -1.992 4.425 4.549 1.00 0.00 C ATOM 775 C PRO A 51 -2.725 5.078 5.712 1.00 0.00 C ATOM 776 O PRO A 51 -2.146 5.666 6.624 1.00 0.00 O ATOM 777 CB PRO A 51 -0.479 4.668 4.547 1.00 0.00 C ATOM 778 CG PRO A 51 -0.300 5.818 3.573 1.00 0.00 C ATOM 779 CD PRO A 51 -1.482 5.731 2.608 1.00 0.00 C ATOM 0 HA PRO A 51 -2.191 3.364 4.698 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.114 4.925 5.541 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.068 3.782 4.225 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.290 6.775 4.095 1.00 0.00 H new ATOM 0 HG3 PRO A 51 0.647 5.736 3.040 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.887 6.722 2.404 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -1.169 5.311 1.652 1.00 0.00 H new ATOM 787 N LYS A 52 -4.037 4.985 5.600 1.00 0.00 N ATOM 788 CA LYS A 52 -4.974 5.553 6.584 1.00 0.00 C ATOM 789 C LYS A 52 -5.700 4.437 7.332 1.00 0.00 C ATOM 790 O LYS A 52 -6.014 4.551 8.516 1.00 0.00 O ATOM 791 CB LYS A 52 -5.976 6.484 5.884 1.00 0.00 C ATOM 792 CG LYS A 52 -5.300 7.541 5.000 1.00 0.00 C ATOM 793 CD LYS A 52 -4.380 8.498 5.753 1.00 0.00 C ATOM 794 CE LYS A 52 -5.085 9.840 5.928 1.00 0.00 C ATOM 795 NZ LYS A 52 -4.267 10.701 6.796 1.00 0.00 N ATOM 0 H LYS A 52 -4.498 4.512 4.822 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.411 6.138 7.311 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.652 5.886 5.273 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -6.585 6.984 6.637 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -4.723 7.035 4.226 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -6.072 8.121 4.494 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.120 8.081 6.726 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.448 8.632 5.204 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -5.235 10.316 4.959 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -6.072 9.692 6.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.741 11.618 6.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -4.146 10.245 7.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.335 10.849 6.359 1.00 0.00 H new ATOM 809 N GLN A 53 -5.919 3.354 6.612 1.00 0.00 N ATOM 810 CA GLN A 53 -6.592 2.164 7.153 1.00 0.00 C ATOM 811 C GLN A 53 -5.580 1.314 7.934 1.00 0.00 C ATOM 812 O GLN A 53 -4.372 1.395 7.699 1.00 0.00 O ATOM 813 CB GLN A 53 -7.161 1.348 5.982 1.00 0.00 C ATOM 814 CG GLN A 53 -7.849 2.210 4.912 1.00 0.00 C ATOM 815 CD GLN A 53 -9.228 1.708 4.515 1.00 0.00 C ATOM 816 OE1 GLN A 53 -10.023 1.218 5.298 1.00 0.00 O ATOM 817 NE2 GLN A 53 -9.529 1.839 3.233 1.00 0.00 N ATOM 0 H GLN A 53 -5.640 3.263 5.635 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.398 2.461 7.824 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -6.353 0.782 5.517 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.877 0.623 6.369 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -7.937 3.231 5.283 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -7.216 2.246 4.025 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.853 2.251 2.590 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -10.437 1.528 2.888 1.00 0.00 H new ATOM 826 N ASN A 54 -6.135 0.391 8.700 1.00 0.00 N ATOM 827 CA ASN A 54 -5.341 -0.541 9.521 1.00 0.00 C ATOM 828 C ASN A 54 -4.804 -1.705 8.688 1.00 0.00 C ATOM 829 O ASN A 54 -3.614 -1.954 8.742 1.00 0.00 O ATOM 830 CB ASN A 54 -6.175 -1.089 10.670 1.00 0.00 C ATOM 831 CG ASN A 54 -5.578 -0.685 12.029 1.00 0.00 C ATOM 832 OD1 ASN A 54 -4.912 0.318 12.193 1.00 0.00 O ATOM 833 ND2 ASN A 54 -5.830 -1.497 13.016 1.00 0.00 N ATOM 0 H ASN A 54 -7.143 0.257 8.779 1.00 0.00 H new ATOM 0 HA ASN A 54 -4.496 0.021 9.919 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -7.196 -0.716 10.593 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -6.226 -2.176 10.600 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -5.466 -1.296 13.947 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -6.391 -2.334 12.857 1.00 0.00 H new ATOM 840 N TRP A 55 -5.634 -2.275 7.818 1.00 0.00 N ATOM 841 CA TRP A 55 -5.221 -3.376 6.917 1.00 0.00 C ATOM 842 C TRP A 55 -3.992 -2.989 6.075 1.00 0.00 C ATOM 843 O TRP A 55 -2.993 -3.706 6.024 1.00 0.00 O ATOM 844 CB TRP A 55 -6.405 -3.793 6.024 1.00 0.00 C ATOM 845 CG TRP A 55 -6.711 -2.799 4.903 1.00 0.00 C ATOM 846 CD1 TRP A 55 -7.565 -1.790 4.951 1.00 0.00 C ATOM 847 CD2 TRP A 55 -6.096 -2.750 3.653 1.00 0.00 C ATOM 848 NE1 TRP A 55 -7.513 -1.087 3.819 1.00 0.00 N ATOM 849 CE2 TRP A 55 -6.666 -1.662 2.979 1.00 0.00 C ATOM 850 CE3 TRP A 55 -5.182 -3.607 2.997 1.00 0.00 C ATOM 851 CZ2 TRP A 55 -6.380 -1.449 1.604 1.00 0.00 C ATOM 852 CZ3 TRP A 55 -4.927 -3.415 1.629 1.00 0.00 C ATOM 853 CH2 TRP A 55 -5.530 -2.350 0.937 1.00 0.00 C ATOM 0 H TRP A 55 -6.609 -1.997 7.709 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.928 -4.229 7.528 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.192 -4.768 5.585 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.293 -3.911 6.645 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -8.212 -1.567 5.787 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -8.044 -0.237 3.629 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -4.687 -4.398 3.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -6.809 -0.608 1.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.264 -4.089 1.106 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.339 -2.222 -0.118 1.00 0.00 H new ATOM 864 N VAL A 56 -4.049 -1.767 5.533 1.00 0.00 N ATOM 865 CA VAL A 56 -2.950 -1.153 4.767 1.00 0.00 C ATOM 866 C VAL A 56 -1.719 -1.026 5.650 1.00 0.00 C ATOM 867 O VAL A 56 -0.669 -1.581 5.336 1.00 0.00 O ATOM 868 CB VAL A 56 -3.417 0.200 4.225 1.00 0.00 C ATOM 869 CG1 VAL A 56 -2.325 1.214 3.989 1.00 0.00 C ATOM 870 CG2 VAL A 56 -3.855 -0.010 2.816 1.00 0.00 C ATOM 0 H VAL A 56 -4.869 -1.166 5.613 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.676 -1.779 3.918 1.00 0.00 H new ATOM 0 HB VAL A 56 -4.141 0.548 4.962 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -2.762 2.136 3.606 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.810 1.419 4.927 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.614 0.820 3.263 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -4.196 0.936 2.396 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.019 -0.388 2.228 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -4.671 -0.732 2.792 1.00 0.00 H new ATOM 880 N LYS A 57 -1.892 -0.174 6.652 1.00 0.00 N ATOM 881 CA LYS A 57 -0.834 0.104 7.615 1.00 0.00 C ATOM 882 C LYS A 57 -0.254 -1.180 8.211 1.00 0.00 C ATOM 883 O LYS A 57 0.950 -1.254 8.330 1.00 0.00 O ATOM 884 CB LYS A 57 -1.323 1.051 8.712 1.00 0.00 C ATOM 885 CG LYS A 57 -0.567 2.393 8.661 1.00 0.00 C ATOM 886 CD LYS A 57 0.622 2.524 9.624 1.00 0.00 C ATOM 887 CE LYS A 57 1.771 1.535 9.394 1.00 0.00 C ATOM 888 NZ LYS A 57 3.073 2.187 9.429 1.00 0.00 N ATOM 0 H LYS A 57 -2.758 0.338 6.819 1.00 0.00 H new ATOM 0 HA LYS A 57 -0.028 0.601 7.075 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -2.392 1.227 8.595 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.181 0.587 9.688 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -0.206 2.547 7.644 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.273 3.195 8.874 1.00 0.00 H new ATOM 0 HD2 LYS A 57 1.018 3.537 9.549 1.00 0.00 H new ATOM 0 HD3 LYS A 57 0.257 2.399 10.643 1.00 0.00 H new ATOM 0 HE2 LYS A 57 1.736 0.756 10.156 1.00 0.00 H new ATOM 0 HE3 LYS A 57 1.638 1.044 8.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 3.819 1.481 9.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 3.118 2.913 8.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 3.213 2.634 10.358 1.00 0.00 H new ATOM 902 N ARG A 58 -1.043 -2.249 8.269 1.00 0.00 N ATOM 903 CA ARG A 58 -0.612 -3.601 8.671 1.00 0.00 C ATOM 904 C ARG A 58 0.391 -4.212 7.693 1.00 0.00 C ATOM 905 O ARG A 58 1.459 -4.671 8.098 1.00 0.00 O ATOM 906 CB ARG A 58 -1.790 -4.563 8.777 1.00 0.00 C ATOM 907 CG ARG A 58 -2.180 -4.785 10.235 1.00 0.00 C ATOM 908 CD ARG A 58 -3.391 -5.705 10.331 1.00 0.00 C ATOM 909 NE ARG A 58 -3.055 -7.120 10.056 1.00 0.00 N ATOM 910 CZ ARG A 58 -3.932 -8.109 9.940 1.00 0.00 C ATOM 911 NH1 ARG A 58 -5.244 -7.887 10.004 1.00 0.00 N ATOM 912 NH2 ARG A 58 -3.527 -9.359 9.760 1.00 0.00 N ATOM 0 H ARG A 58 -2.034 -2.205 8.031 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.140 -3.469 9.645 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -2.641 -4.165 8.225 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.529 -5.516 8.317 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -1.342 -5.220 10.779 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -2.405 -3.828 10.707 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.825 -5.626 11.328 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -4.152 -5.372 9.625 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.068 -7.354 9.947 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.595 -6.940 10.145 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.898 -8.664 9.912 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.530 -9.570 9.709 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -4.212 -10.109 9.672 1.00 0.00 H new ATOM 926 N ALA A 59 0.056 -4.153 6.408 1.00 0.00 N ATOM 927 CA ALA A 59 0.961 -4.663 5.364 1.00 0.00 C ATOM 928 C ALA A 59 2.245 -3.827 5.305 1.00 0.00 C ATOM 929 O ALA A 59 3.317 -4.370 5.531 1.00 0.00 O ATOM 930 CB ALA A 59 0.201 -4.652 4.055 1.00 0.00 C ATOM 0 H ALA A 59 -0.821 -3.765 6.060 1.00 0.00 H new ATOM 0 HA ALA A 59 1.278 -5.682 5.584 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.844 -5.025 3.258 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.679 -5.290 4.140 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.110 -3.633 3.824 1.00 0.00 H new ATOM 936 N VAL A 60 2.077 -2.503 5.335 1.00 0.00 N ATOM 937 CA VAL A 60 3.227 -1.570 5.464 1.00 0.00 C ATOM 938 C VAL A 60 4.003 -1.793 6.765 1.00 0.00 C ATOM 939 O VAL A 60 5.209 -1.628 6.774 1.00 0.00 O ATOM 940 CB VAL A 60 2.798 -0.112 5.250 1.00 0.00 C ATOM 941 CG1 VAL A 60 3.657 0.979 5.902 1.00 0.00 C ATOM 942 CG2 VAL A 60 2.857 0.086 3.755 1.00 0.00 C ATOM 0 H VAL A 60 1.168 -2.044 5.273 1.00 0.00 H new ATOM 0 HA VAL A 60 3.930 -1.797 4.662 1.00 0.00 H new ATOM 0 HB VAL A 60 1.823 0.007 5.723 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.239 1.959 5.669 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.667 0.837 6.983 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.675 0.918 5.518 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.564 1.107 3.511 1.00 0.00 H new ATOM 0 HG22 VAL A 60 3.873 -0.093 3.404 1.00 0.00 H new ATOM 0 HG23 VAL A 60 2.176 -0.613 3.268 1.00 0.00 H new ATOM 952 N ASN A 61 3.329 -2.164 7.824 1.00 0.00 N ATOM 953 CA ASN A 61 3.929 -2.368 9.150 1.00 0.00 C ATOM 954 C ASN A 61 5.013 -3.444 9.090 1.00 0.00 C ATOM 955 O ASN A 61 6.176 -3.162 9.371 1.00 0.00 O ATOM 956 CB ASN A 61 2.845 -2.809 10.134 1.00 0.00 C ATOM 957 CG ASN A 61 3.343 -2.825 11.572 1.00 0.00 C ATOM 958 OD1 ASN A 61 4.493 -3.072 11.894 1.00 0.00 O ATOM 959 ND2 ASN A 61 2.424 -2.580 12.471 1.00 0.00 N ATOM 0 H ASN A 61 2.325 -2.341 7.804 1.00 0.00 H new ATOM 0 HA ASN A 61 4.377 -1.430 9.477 1.00 0.00 H new ATOM 0 HB2 ASN A 61 1.990 -2.137 10.055 1.00 0.00 H new ATOM 0 HB3 ASN A 61 2.494 -3.804 9.862 1.00 0.00 H new ATOM 0 HD21 ASN A 61 2.664 -2.593 13.462 1.00 0.00 H new ATOM 0 HD22 ASN A 61 1.468 -2.376 12.180 1.00 0.00 H new ATOM 966 N LEU A 62 4.639 -4.625 8.605 1.00 0.00 N ATOM 967 CA LEU A 62 5.613 -5.702 8.367 1.00 0.00 C ATOM 968 C LEU A 62 6.761 -5.261 7.450 1.00 0.00 C ATOM 969 O LEU A 62 7.926 -5.475 7.779 1.00 0.00 O ATOM 970 CB LEU A 62 4.924 -6.954 7.806 1.00 0.00 C ATOM 971 CG LEU A 62 4.209 -7.701 8.943 1.00 0.00 C ATOM 972 CD1 LEU A 62 2.688 -7.663 8.740 1.00 0.00 C ATOM 973 CD2 LEU A 62 4.704 -9.147 8.988 1.00 0.00 C ATOM 0 H LEU A 62 3.676 -4.866 8.368 1.00 0.00 H new ATOM 0 HA LEU A 62 6.050 -5.948 9.335 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.207 -6.672 7.035 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.659 -7.606 7.335 1.00 0.00 H new ATOM 0 HG LEU A 62 4.436 -7.212 9.890 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.199 -8.197 9.555 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.348 -6.627 8.729 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.436 -8.138 7.792 1.00 0.00 H new ATOM 0 HD21 LEU A 62 4.199 -9.680 9.794 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.487 -9.636 8.038 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.780 -9.158 9.164 1.00 0.00 H new ATOM 985 N LEU A 63 6.430 -4.428 6.456 1.00 0.00 N ATOM 986 CA LEU A 63 7.437 -3.774 5.588 1.00 0.00 C ATOM 987 C LEU A 63 8.318 -2.778 6.359 1.00 0.00 C ATOM 988 O LEU A 63 9.476 -2.631 6.007 1.00 0.00 O ATOM 989 CB LEU A 63 6.770 -3.090 4.392 1.00 0.00 C ATOM 990 CG LEU A 63 7.410 -1.819 3.790 1.00 0.00 C ATOM 991 CD1 LEU A 63 7.228 -1.751 2.276 1.00 0.00 C ATOM 992 CD2 LEU A 63 6.816 -0.577 4.444 1.00 0.00 C ATOM 0 H LEU A 63 5.467 -4.185 6.226 1.00 0.00 H new ATOM 0 HA LEU A 63 8.092 -4.563 5.218 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.695 -3.828 3.593 1.00 0.00 H new ATOM 0 HB3 LEU A 63 5.752 -2.835 4.687 1.00 0.00 H new ATOM 0 HG LEU A 63 8.480 -1.862 3.991 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.693 -0.842 1.894 1.00 0.00 H new ATOM 0 HD12 LEU A 63 7.697 -2.620 1.814 1.00 0.00 H new ATOM 0 HD13 LEU A 63 6.164 -1.742 2.037 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.273 0.314 4.014 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.740 -0.553 4.270 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.010 -0.602 5.516 1.00 0.00 H new ATOM 1004 N SER A 64 7.739 -2.053 7.299 1.00 0.00 N ATOM 1005 CA SER A 64 8.434 -1.041 8.102 1.00 0.00 C ATOM 1006 C SER A 64 9.579 -1.714 8.865 1.00 0.00 C ATOM 1007 O SER A 64 10.698 -1.268 8.763 1.00 0.00 O ATOM 1008 CB SER A 64 7.458 -0.378 9.074 1.00 0.00 C ATOM 1009 OG SER A 64 7.962 0.881 9.509 1.00 0.00 O ATOM 0 H SER A 64 6.752 -2.147 7.537 1.00 0.00 H new ATOM 0 HA SER A 64 8.840 -0.268 7.450 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.491 -0.241 8.590 1.00 0.00 H new ATOM 0 HB3 SER A 64 7.295 -1.028 9.934 1.00 0.00 H new ATOM 0 HG SER A 64 7.324 1.292 10.129 1.00 0.00 H new ATOM 1015 N LEU A 65 9.357 -2.942 9.322 1.00 0.00 N ATOM 1016 CA LEU A 65 10.431 -3.749 9.936 1.00 0.00 C ATOM 1017 C LEU A 65 11.414 -4.305 8.888 1.00 0.00 C ATOM 1018 O LEU A 65 12.565 -4.623 9.193 1.00 0.00 O ATOM 1019 CB LEU A 65 9.812 -4.880 10.755 1.00 0.00 C ATOM 1020 CG LEU A 65 8.823 -4.329 11.787 1.00 0.00 C ATOM 1021 CD1 LEU A 65 7.612 -5.250 11.882 1.00 0.00 C ATOM 1022 CD2 LEU A 65 9.476 -4.078 13.150 1.00 0.00 C ATOM 0 H LEU A 65 8.450 -3.408 9.284 1.00 0.00 H new ATOM 0 HA LEU A 65 11.010 -3.099 10.592 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.301 -5.577 10.091 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.598 -5.440 11.261 1.00 0.00 H new ATOM 0 HG LEU A 65 8.484 -3.351 11.447 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.911 -4.855 12.617 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.123 -5.310 10.910 1.00 0.00 H new ATOM 0 HD13 LEU A 65 7.935 -6.245 12.187 1.00 0.00 H new ATOM 0 HD21 LEU A 65 8.731 -3.688 13.844 1.00 0.00 H new ATOM 0 HD22 LEU A 65 9.879 -5.013 13.538 1.00 0.00 H new ATOM 0 HD23 LEU A 65 10.283 -3.354 13.039 1.00 0.00 H new ATOM 1034 N ARG A 66 10.916 -4.524 7.672 1.00 0.00 N ATOM 1035 CA ARG A 66 11.728 -5.019 6.537 1.00 0.00 C ATOM 1036 C ARG A 66 12.582 -3.883 5.925 1.00 0.00 C ATOM 1037 O ARG A 66 13.799 -3.900 6.015 1.00 0.00 O ATOM 1038 CB ARG A 66 10.782 -5.685 5.514 1.00 0.00 C ATOM 1039 CG ARG A 66 11.455 -6.682 4.569 1.00 0.00 C ATOM 1040 CD ARG A 66 12.500 -6.023 3.678 1.00 0.00 C ATOM 1041 NE ARG A 66 13.043 -6.938 2.674 1.00 0.00 N ATOM 1042 CZ ARG A 66 13.911 -6.585 1.716 1.00 0.00 C ATOM 1043 NH1 ARG A 66 14.408 -5.364 1.637 1.00 0.00 N ATOM 1044 NH2 ARG A 66 14.288 -7.493 0.833 1.00 0.00 N ATOM 0 H ARG A 66 9.937 -4.366 7.435 1.00 0.00 H new ATOM 0 HA ARG A 66 12.443 -5.767 6.879 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.988 -6.199 6.056 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.308 -4.905 4.918 1.00 0.00 H new ATOM 0 HG2 ARG A 66 11.926 -7.472 5.154 1.00 0.00 H new ATOM 0 HG3 ARG A 66 10.697 -7.156 3.946 1.00 0.00 H new ATOM 0 HD2 ARG A 66 12.055 -5.163 3.177 1.00 0.00 H new ATOM 0 HD3 ARG A 66 13.314 -5.645 4.297 1.00 0.00 H new ATOM 0 HE ARG A 66 12.740 -7.911 2.705 1.00 0.00 H new ATOM 0 HH11 ARG A 66 14.133 -4.656 2.318 1.00 0.00 H new ATOM 0 HH12 ARG A 66 15.067 -5.129 0.895 1.00 0.00 H new ATOM 0 HH21 ARG A 66 13.919 -8.442 0.888 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.948 -7.244 0.096 1.00 0.00 H new