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 26 GLN : amide:sc= -2.56 X(o=-3.1,f=-3.1) USER MOD Set 1.2: A 32 CYS SG : rot 150:sc= -0.542 USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc=-0.00171 USER MOD Set 2.2: A 40 HIS : no HD1:sc= -1.03 X(o=-1,f=-0.74) USER MOD Single : A 10 TYR OH : rot -150:sc= -0.849 USER MOD Single : A 12 GLN : amide:sc= -0.0815 K(o=-0.081,f=-1.1) USER MOD Single : A 13 THR OG1 : rot 27:sc= 0.129 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= 0.0172 K(o=0.017,f=-3.1!) USER MOD Single : A 41 THR OG1 : rot 24:sc= -0.472 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= 0.108 USER MOD Single : A 48 CYS SG : rot 180:sc= -0.233 USER MOD Single : A 52 LYS NZ :NH3+ 154:sc= 0.00212 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -2.13 K(o=-2.1,f=-5!) USER MOD Single : A 54 ASN :FLIP amide:sc= -1.08 F(o=-1.9!,f=-1.1) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.0262 K(o=-0.026,f=-1.5!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 122 N TYR A 10 -7.144 5.057 -6.461 1.00 0.00 N ATOM 123 CA TYR A 10 -7.173 4.664 -5.037 1.00 0.00 C ATOM 124 C TYR A 10 -7.738 3.241 -4.921 1.00 0.00 C ATOM 125 O TYR A 10 -8.524 2.821 -5.771 1.00 0.00 O ATOM 126 CB TYR A 10 -8.102 5.623 -4.285 1.00 0.00 C ATOM 127 CG TYR A 10 -7.992 5.570 -2.754 1.00 0.00 C ATOM 128 CD1 TYR A 10 -8.604 4.520 -2.025 1.00 0.00 C ATOM 129 CD2 TYR A 10 -7.272 6.596 -2.095 1.00 0.00 C ATOM 130 CE1 TYR A 10 -8.451 4.458 -0.624 1.00 0.00 C ATOM 131 CE2 TYR A 10 -7.143 6.554 -0.697 1.00 0.00 C ATOM 132 CZ TYR A 10 -7.719 5.471 0.020 1.00 0.00 C ATOM 133 OH TYR A 10 -7.465 5.350 1.346 1.00 0.00 O ATOM 0 HA TYR A 10 -6.167 4.701 -4.618 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.891 6.641 -4.614 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.132 5.403 -4.568 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.186 3.770 -2.540 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.827 7.401 -2.661 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.887 3.649 -0.057 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.612 7.335 -0.173 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.403 6.241 1.750 1.00 0.00 H new ATOM 143 N ILE A 11 -7.313 2.524 -3.897 1.00 0.00 N ATOM 144 CA ILE A 11 -7.831 1.173 -3.611 1.00 0.00 C ATOM 145 C ILE A 11 -9.353 1.157 -3.401 1.00 0.00 C ATOM 146 O ILE A 11 -9.891 1.377 -2.312 1.00 0.00 O ATOM 147 CB ILE A 11 -7.024 0.478 -2.493 1.00 0.00 C ATOM 148 CG1 ILE A 11 -7.350 -1.019 -2.405 1.00 0.00 C ATOM 149 CG2 ILE A 11 -7.258 1.086 -1.105 1.00 0.00 C ATOM 150 CD1 ILE A 11 -7.334 -1.765 -3.743 1.00 0.00 C ATOM 0 H ILE A 11 -6.605 2.847 -3.237 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.675 0.565 -4.502 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.982 0.629 -2.773 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.634 -1.493 -1.734 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.335 -1.135 -1.953 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.661 0.550 -0.368 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.967 2.136 -1.114 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.313 1.005 -0.845 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.576 -2.815 -3.577 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.071 -1.324 -4.414 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.343 -1.687 -4.191 1.00 0.00 H new ATOM 162 N GLN A 12 -10.019 0.925 -4.516 1.00 0.00 N ATOM 163 CA GLN A 12 -11.497 0.815 -4.587 1.00 0.00 C ATOM 164 C GLN A 12 -12.046 -0.305 -3.686 1.00 0.00 C ATOM 165 O GLN A 12 -13.147 -0.171 -3.168 1.00 0.00 O ATOM 166 CB GLN A 12 -11.883 0.632 -6.064 1.00 0.00 C ATOM 167 CG GLN A 12 -12.693 1.820 -6.587 1.00 0.00 C ATOM 168 CD GLN A 12 -14.207 1.628 -6.437 1.00 0.00 C ATOM 169 OE1 GLN A 12 -14.754 0.543 -6.511 1.00 0.00 O ATOM 170 NE2 GLN A 12 -14.944 2.721 -6.361 1.00 0.00 N ATOM 0 H GLN A 12 -9.560 0.803 -5.419 1.00 0.00 H new ATOM 0 HA GLN A 12 -11.955 1.726 -4.201 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -10.981 0.514 -6.664 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -12.464 -0.283 -6.178 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -12.392 2.721 -6.052 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -12.455 1.979 -7.639 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -14.496 3.635 -6.299 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -15.962 2.651 -6.365 1.00 0.00 H new ATOM 179 N THR A 13 -11.159 -1.260 -3.379 1.00 0.00 N ATOM 180 CA THR A 13 -11.423 -2.391 -2.478 1.00 0.00 C ATOM 181 C THR A 13 -10.196 -2.800 -1.661 1.00 0.00 C ATOM 182 O THR A 13 -9.286 -3.447 -2.189 1.00 0.00 O ATOM 183 CB THR A 13 -12.097 -3.543 -3.253 1.00 0.00 C ATOM 184 OG1 THR A 13 -13.488 -3.248 -3.177 1.00 0.00 O ATOM 185 CG2 THR A 13 -11.860 -4.972 -2.752 1.00 0.00 C ATOM 0 H THR A 13 -10.213 -1.268 -3.760 1.00 0.00 H new ATOM 0 HA THR A 13 -12.136 -2.071 -1.718 1.00 0.00 H new ATOM 0 HB THR A 13 -11.661 -3.567 -4.252 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.612 -2.281 -3.080 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.394 -5.675 -3.392 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.793 -5.195 -2.779 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.224 -5.064 -1.729 1.00 0.00 H new ATOM 193 N PRO A 14 -10.149 -2.381 -0.391 1.00 0.00 N ATOM 194 CA PRO A 14 -9.064 -2.770 0.529 1.00 0.00 C ATOM 195 C PRO A 14 -9.063 -4.258 0.882 1.00 0.00 C ATOM 196 O PRO A 14 -9.891 -4.729 1.658 1.00 0.00 O ATOM 197 CB PRO A 14 -9.232 -1.847 1.734 1.00 0.00 C ATOM 198 CG PRO A 14 -10.652 -1.315 1.702 1.00 0.00 C ATOM 199 CD PRO A 14 -11.050 -1.381 0.232 1.00 0.00 C ATOM 0 HA PRO A 14 -8.083 -2.648 0.069 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.046 -2.389 2.661 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.514 -1.028 1.693 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.316 -1.918 2.321 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -10.702 -0.294 2.082 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -12.094 -1.675 0.123 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.942 -0.407 -0.246 1.00 0.00 H new ATOM 207 N LEU A 15 -8.135 -4.977 0.265 1.00 0.00 N ATOM 208 CA LEU A 15 -8.041 -6.437 0.420 1.00 0.00 C ATOM 209 C LEU A 15 -7.034 -6.842 1.525 1.00 0.00 C ATOM 210 O LEU A 15 -6.173 -6.045 1.833 1.00 0.00 O ATOM 211 CB LEU A 15 -7.762 -7.091 -0.941 1.00 0.00 C ATOM 212 CG LEU A 15 -6.567 -6.514 -1.712 1.00 0.00 C ATOM 213 CD1 LEU A 15 -5.914 -7.662 -2.452 1.00 0.00 C ATOM 214 CD2 LEU A 15 -6.999 -5.450 -2.727 1.00 0.00 C ATOM 0 H LEU A 15 -7.429 -4.577 -0.353 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.001 -6.818 0.768 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.593 -8.157 -0.786 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.654 -6.996 -1.561 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.885 -6.037 -1.009 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.057 -7.292 -3.014 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.581 -8.414 -1.736 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.633 -8.108 -3.139 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.122 -5.069 -3.250 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.687 -5.892 -3.447 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.496 -4.631 -2.207 1.00 0.00 H new ATOM 226 N PRO A 16 -7.159 -7.990 2.202 1.00 0.00 N ATOM 227 CA PRO A 16 -6.252 -8.321 3.323 1.00 0.00 C ATOM 228 C PRO A 16 -4.820 -8.613 2.850 1.00 0.00 C ATOM 229 O PRO A 16 -4.630 -9.140 1.748 1.00 0.00 O ATOM 230 CB PRO A 16 -6.909 -9.531 3.993 1.00 0.00 C ATOM 231 CG PRO A 16 -7.759 -10.184 2.902 1.00 0.00 C ATOM 232 CD PRO A 16 -8.151 -9.060 1.949 1.00 0.00 C ATOM 0 HA PRO A 16 -6.131 -7.488 4.015 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.160 -10.224 4.375 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.523 -9.226 4.840 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.198 -10.960 2.381 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.642 -10.661 3.328 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.120 -9.392 0.911 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.166 -8.713 2.142 1.00 0.00 H new ATOM 240 N SER A 17 -3.851 -8.367 3.719 1.00 0.00 N ATOM 241 CA SER A 17 -2.416 -8.634 3.434 1.00 0.00 C ATOM 242 C SER A 17 -2.099 -10.095 3.080 1.00 0.00 C ATOM 243 O SER A 17 -1.147 -10.369 2.364 1.00 0.00 O ATOM 244 CB SER A 17 -1.475 -8.181 4.557 1.00 0.00 C ATOM 245 OG SER A 17 -1.684 -8.974 5.733 1.00 0.00 O ATOM 0 H SER A 17 -4.019 -7.977 4.646 1.00 0.00 H new ATOM 0 HA SER A 17 -2.231 -8.026 2.548 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.439 -8.270 4.230 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.649 -7.129 4.784 1.00 0.00 H new ATOM 0 HG SER A 17 -1.076 -8.675 6.441 1.00 0.00 H new ATOM 251 N ARG A 18 -3.049 -10.981 3.388 1.00 0.00 N ATOM 252 CA ARG A 18 -3.035 -12.408 2.999 1.00 0.00 C ATOM 253 C ARG A 18 -2.989 -12.616 1.471 1.00 0.00 C ATOM 254 O ARG A 18 -2.662 -13.694 0.982 1.00 0.00 O ATOM 255 CB ARG A 18 -4.232 -13.126 3.648 1.00 0.00 C ATOM 256 CG ARG A 18 -5.580 -12.967 2.924 1.00 0.00 C ATOM 257 CD ARG A 18 -5.865 -14.183 2.049 1.00 0.00 C ATOM 258 NE ARG A 18 -6.701 -13.839 0.883 1.00 0.00 N ATOM 259 CZ ARG A 18 -7.545 -14.676 0.267 1.00 0.00 C ATOM 260 NH1 ARG A 18 -7.791 -15.899 0.727 1.00 0.00 N ATOM 261 NH2 ARG A 18 -8.189 -14.293 -0.828 1.00 0.00 N ATOM 0 H ARG A 18 -3.875 -10.727 3.929 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.112 -12.851 3.372 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.001 -14.189 3.716 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.343 -12.758 4.668 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.379 -12.843 3.655 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.566 -12.066 2.311 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.923 -14.612 1.706 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.367 -14.947 2.642 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.630 -12.889 0.518 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.330 -16.227 1.576 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.440 -16.509 0.231 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.042 -13.357 -1.205 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.831 -14.935 -1.293 1.00 0.00 H new ATOM 275 N ALA A 19 -3.444 -11.593 0.739 1.00 0.00 N ATOM 276 CA ALA A 19 -3.471 -11.573 -0.739 1.00 0.00 C ATOM 277 C ALA A 19 -2.267 -10.811 -1.338 1.00 0.00 C ATOM 278 O ALA A 19 -1.966 -10.960 -2.516 1.00 0.00 O ATOM 279 CB ALA A 19 -4.800 -10.948 -1.168 1.00 0.00 C ATOM 0 H ALA A 19 -3.811 -10.739 1.158 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.389 -12.591 -1.119 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.853 -10.918 -2.256 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.625 -11.546 -0.781 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.870 -9.935 -0.773 1.00 0.00 H new ATOM 285 N ILE A 20 -1.517 -10.136 -0.472 1.00 0.00 N ATOM 286 CA ILE A 20 -0.385 -9.282 -0.849 1.00 0.00 C ATOM 287 C ILE A 20 0.895 -10.129 -0.804 1.00 0.00 C ATOM 288 O ILE A 20 1.349 -10.559 0.258 1.00 0.00 O ATOM 289 CB ILE A 20 -0.348 -8.049 0.073 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.417 -7.023 -0.300 1.00 0.00 C ATOM 291 CG2 ILE A 20 1.019 -7.351 0.070 1.00 0.00 C ATOM 292 CD1 ILE A 20 -2.889 -7.360 -0.042 1.00 0.00 C ATOM 0 H ILE A 20 -1.679 -10.165 0.535 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.484 -8.900 -1.865 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.546 -8.435 1.073 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.191 -6.102 0.237 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.310 -6.807 -1.363 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.989 -6.489 0.736 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.784 -8.048 0.412 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.256 -7.020 -0.941 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.515 -6.527 -0.363 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.161 -8.255 -0.602 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.040 -7.538 1.023 1.00 0.00 H new ATOM 304 N VAL A 21 1.442 -10.312 -1.992 1.00 0.00 N ATOM 305 CA VAL A 21 2.696 -11.079 -2.179 1.00 0.00 C ATOM 306 C VAL A 21 3.953 -10.198 -2.179 1.00 0.00 C ATOM 307 O VAL A 21 4.942 -10.510 -1.518 1.00 0.00 O ATOM 308 CB VAL A 21 2.622 -12.016 -3.399 1.00 0.00 C ATOM 309 CG1 VAL A 21 1.574 -13.113 -3.173 1.00 0.00 C ATOM 310 CG2 VAL A 21 2.363 -11.346 -4.750 1.00 0.00 C ATOM 0 H VAL A 21 1.047 -9.944 -2.857 1.00 0.00 H new ATOM 0 HA VAL A 21 2.795 -11.716 -1.300 1.00 0.00 H new ATOM 0 HB VAL A 21 3.628 -12.430 -3.470 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.536 -13.765 -4.046 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.844 -13.698 -2.294 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.596 -12.656 -3.019 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.332 -12.104 -5.532 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.410 -10.819 -4.718 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.163 -10.637 -4.964 1.00 0.00 H new ATOM 320 N GLY A 22 3.848 -9.059 -2.858 1.00 0.00 N ATOM 321 CA GLY A 22 4.904 -8.046 -2.951 1.00 0.00 C ATOM 322 C GLY A 22 4.244 -6.659 -2.927 1.00 0.00 C ATOM 323 O GLY A 22 3.084 -6.525 -3.285 1.00 0.00 O ATOM 0 H GLY A 22 3.005 -8.805 -3.374 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.603 -8.149 -2.121 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.477 -8.178 -3.869 1.00 0.00 H new ATOM 327 N PHE A 23 4.911 -5.742 -2.238 1.00 0.00 N ATOM 328 CA PHE A 23 4.451 -4.349 -2.151 1.00 0.00 C ATOM 329 C PHE A 23 5.565 -3.361 -1.808 1.00 0.00 C ATOM 330 O PHE A 23 6.623 -3.750 -1.319 1.00 0.00 O ATOM 331 CB PHE A 23 3.300 -4.206 -1.144 1.00 0.00 C ATOM 332 CG PHE A 23 3.690 -4.467 0.297 1.00 0.00 C ATOM 333 CD1 PHE A 23 4.083 -5.772 0.686 1.00 0.00 C ATOM 334 CD2 PHE A 23 3.632 -3.407 1.211 1.00 0.00 C ATOM 335 CE1 PHE A 23 4.408 -6.027 2.024 1.00 0.00 C ATOM 336 CE2 PHE A 23 3.941 -3.659 2.555 1.00 0.00 C ATOM 337 CZ PHE A 23 4.341 -4.957 2.944 1.00 0.00 C ATOM 0 H PHE A 23 5.774 -5.931 -1.728 1.00 0.00 H new ATOM 0 HA PHE A 23 4.095 -4.096 -3.150 1.00 0.00 H new ATOM 0 HB2 PHE A 23 2.891 -3.199 -1.220 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.503 -4.896 -1.422 1.00 0.00 H new ATOM 0 HD1 PHE A 23 4.132 -6.565 -0.045 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.355 -2.415 0.887 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.702 -7.016 2.344 1.00 0.00 H new ATOM 0 HE2 PHE A 23 3.874 -2.868 3.287 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.604 -5.137 3.976 1.00 0.00 H new ATOM 347 N THR A 24 5.218 -2.094 -1.943 1.00 0.00 N ATOM 348 CA THR A 24 6.172 -0.981 -1.769 1.00 0.00 C ATOM 349 C THR A 24 5.477 0.215 -1.089 1.00 0.00 C ATOM 350 O THR A 24 4.247 0.335 -1.085 1.00 0.00 O ATOM 351 CB THR A 24 6.755 -0.573 -3.132 1.00 0.00 C ATOM 352 OG1 THR A 24 6.753 -1.676 -4.042 1.00 0.00 O ATOM 353 CG2 THR A 24 8.193 -0.083 -2.964 1.00 0.00 C ATOM 0 H THR A 24 4.271 -1.794 -2.176 1.00 0.00 H new ATOM 0 HA THR A 24 6.990 -1.308 -1.127 1.00 0.00 H new ATOM 0 HB THR A 24 6.131 0.225 -3.533 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.127 -1.391 -4.902 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.596 0.203 -3.936 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.208 0.779 -2.297 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.802 -0.881 -2.540 1.00 0.00 H new ATOM 361 N ARG A 25 6.309 1.087 -0.532 1.00 0.00 N ATOM 362 CA ARG A 25 5.852 2.327 0.106 1.00 0.00 C ATOM 363 C ARG A 25 5.759 3.483 -0.894 1.00 0.00 C ATOM 364 O ARG A 25 6.572 3.596 -1.810 1.00 0.00 O ATOM 365 CB ARG A 25 6.795 2.776 1.219 1.00 0.00 C ATOM 366 CG ARG A 25 6.483 1.996 2.490 1.00 0.00 C ATOM 367 CD ARG A 25 7.104 2.679 3.706 1.00 0.00 C ATOM 368 NE ARG A 25 6.040 3.005 4.673 1.00 0.00 N ATOM 369 CZ ARG A 25 5.237 4.076 4.635 1.00 0.00 C ATOM 370 NH1 ARG A 25 5.343 4.985 3.675 1.00 0.00 N ATOM 371 NH2 ARG A 25 4.306 4.245 5.559 1.00 0.00 N ATOM 0 H ARG A 25 7.321 0.959 -0.507 1.00 0.00 H new ATOM 0 HA ARG A 25 4.867 2.096 0.512 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.831 2.611 0.922 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.682 3.845 1.398 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.404 1.920 2.621 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.866 0.979 2.402 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.844 2.025 4.167 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.626 3.586 3.402 1.00 0.00 H new ATOM 0 HE ARG A 25 5.902 2.352 5.445 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.047 4.876 2.945 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.720 5.793 3.666 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.197 3.558 6.305 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.697 5.062 5.526 1.00 0.00 H new ATOM 385 N GLN A 26 4.755 4.318 -0.655 1.00 0.00 N ATOM 386 CA GLN A 26 4.549 5.509 -1.485 1.00 0.00 C ATOM 387 C GLN A 26 4.338 6.731 -0.590 1.00 0.00 C ATOM 388 O GLN A 26 3.521 6.729 0.337 1.00 0.00 O ATOM 389 CB GLN A 26 3.349 5.236 -2.384 1.00 0.00 C ATOM 390 CG GLN A 26 3.246 6.208 -3.555 1.00 0.00 C ATOM 391 CD GLN A 26 2.322 7.339 -3.151 1.00 0.00 C ATOM 392 OE1 GLN A 26 2.747 8.399 -2.733 1.00 0.00 O ATOM 393 NE2 GLN A 26 1.044 7.164 -3.373 1.00 0.00 N ATOM 0 H GLN A 26 4.076 4.199 0.096 1.00 0.00 H new ATOM 0 HA GLN A 26 5.418 5.722 -2.107 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.415 4.218 -2.769 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.437 5.294 -1.790 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.231 6.596 -3.815 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.861 5.699 -4.439 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.705 6.268 -3.724 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.387 7.924 -3.195 1.00 0.00 H new ATOM 402 N MET A 27 5.048 7.769 -0.997 1.00 0.00 N ATOM 403 CA MET A 27 5.112 9.069 -0.281 1.00 0.00 C ATOM 404 C MET A 27 4.597 10.186 -1.181 1.00 0.00 C ATOM 405 O MET A 27 4.902 10.252 -2.375 1.00 0.00 O ATOM 406 CB MET A 27 6.563 9.371 0.104 1.00 0.00 C ATOM 407 CG MET A 27 7.270 8.218 0.831 1.00 0.00 C ATOM 408 SD MET A 27 8.976 8.600 1.350 1.00 0.00 S ATOM 409 CE MET A 27 9.917 7.696 0.141 1.00 0.00 C ATOM 0 H MET A 27 5.612 7.750 -1.847 1.00 0.00 H new ATOM 0 HA MET A 27 4.494 9.009 0.615 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.124 9.616 -0.798 1.00 0.00 H new ATOM 0 HB3 MET A 27 6.582 10.255 0.742 1.00 0.00 H new ATOM 0 HG2 MET A 27 6.687 7.945 1.710 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.287 7.346 0.177 1.00 0.00 H new ATOM 0 HE1 MET A 27 10.981 7.834 0.331 1.00 0.00 H new ATOM 0 HE2 MET A 27 9.671 6.636 0.207 1.00 0.00 H new ATOM 0 HE3 MET A 27 9.676 8.063 -0.857 1.00 0.00 H new ATOM 419 N ALA A 28 3.970 11.151 -0.518 1.00 0.00 N ATOM 420 CA ALA A 28 3.410 12.363 -1.138 1.00 0.00 C ATOM 421 C ALA A 28 4.519 13.346 -1.547 1.00 0.00 C ATOM 422 O ALA A 28 5.055 14.075 -0.705 1.00 0.00 O ATOM 423 CB ALA A 28 2.447 13.007 -0.129 1.00 0.00 C ATOM 0 H ALA A 28 3.829 11.119 0.492 1.00 0.00 H new ATOM 0 HA ALA A 28 2.876 12.099 -2.051 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.016 13.909 -0.562 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.650 12.304 0.113 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.991 13.265 0.780 1.00 0.00 H new ATOM 429 N ASP A 29 4.955 13.241 -2.800 1.00 0.00 N ATOM 430 CA ASP A 29 6.053 14.037 -3.403 1.00 0.00 C ATOM 431 C ASP A 29 6.386 13.638 -4.850 1.00 0.00 C ATOM 432 O ASP A 29 6.566 14.510 -5.691 1.00 0.00 O ATOM 433 CB ASP A 29 7.369 13.958 -2.606 1.00 0.00 C ATOM 434 CG ASP A 29 7.645 15.261 -1.855 1.00 0.00 C ATOM 435 OD1 ASP A 29 7.822 16.285 -2.548 1.00 0.00 O ATOM 436 OD2 ASP A 29 7.823 15.172 -0.623 1.00 0.00 O ATOM 0 H ASP A 29 4.546 12.578 -3.459 1.00 0.00 H new ATOM 0 HA ASP A 29 5.656 15.052 -3.382 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.318 13.131 -1.897 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.195 13.745 -3.285 1.00 0.00 H new ATOM 442 N GLU A 30 6.678 12.350 -5.035 1.00 0.00 N ATOM 443 CA GLU A 30 7.087 11.774 -6.332 1.00 0.00 C ATOM 444 C GLU A 30 5.935 11.880 -7.365 1.00 0.00 C ATOM 445 O GLU A 30 5.117 12.792 -7.281 1.00 0.00 O ATOM 446 CB GLU A 30 7.542 10.330 -6.051 1.00 0.00 C ATOM 447 CG GLU A 30 8.707 9.930 -6.978 1.00 0.00 C ATOM 448 CD GLU A 30 8.419 8.607 -7.681 1.00 0.00 C ATOM 449 OE1 GLU A 30 8.695 7.547 -7.072 1.00 0.00 O ATOM 450 OE2 GLU A 30 7.824 8.687 -8.780 1.00 0.00 O ATOM 0 H GLU A 30 6.639 11.662 -4.283 1.00 0.00 H new ATOM 0 HA GLU A 30 7.914 12.322 -6.783 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.852 10.238 -5.010 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.706 9.646 -6.196 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.871 10.712 -7.720 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.625 9.845 -6.397 1.00 0.00 H new ATOM 457 N ALA A 31 5.797 10.904 -8.267 1.00 0.00 N ATOM 458 CA ALA A 31 4.662 10.814 -9.221 1.00 0.00 C ATOM 459 C ALA A 31 3.293 10.852 -8.517 1.00 0.00 C ATOM 460 O ALA A 31 2.275 11.217 -9.096 1.00 0.00 O ATOM 461 CB ALA A 31 4.792 9.529 -10.044 1.00 0.00 C ATOM 0 H ALA A 31 6.469 10.143 -8.365 1.00 0.00 H new ATOM 0 HA ALA A 31 4.708 11.687 -9.872 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.960 9.460 -10.745 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.732 9.544 -10.596 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.777 8.667 -9.377 1.00 0.00 H new ATOM 467 N CYS A 32 3.315 10.537 -7.222 1.00 0.00 N ATOM 468 CA CYS A 32 2.165 10.658 -6.327 1.00 0.00 C ATOM 469 C CYS A 32 2.321 11.827 -5.365 1.00 0.00 C ATOM 470 O CYS A 32 3.367 12.058 -4.778 1.00 0.00 O ATOM 471 CB CYS A 32 1.948 9.364 -5.572 1.00 0.00 C ATOM 472 SG CYS A 32 0.644 8.288 -6.273 1.00 0.00 S ATOM 0 H CYS A 32 4.151 10.183 -6.756 1.00 0.00 H new ATOM 0 HA CYS A 32 1.285 10.858 -6.939 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.886 8.809 -5.549 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.691 9.599 -4.539 1.00 0.00 H new ATOM 0 HG CYS A 32 0.930 7.044 -6.028 1.00 0.00 H new ATOM 477 N ASP A 33 1.181 12.486 -5.188 1.00 0.00 N ATOM 478 CA ASP A 33 1.079 13.648 -4.278 1.00 0.00 C ATOM 479 C ASP A 33 0.370 13.296 -2.952 1.00 0.00 C ATOM 480 O ASP A 33 0.229 14.153 -2.088 1.00 0.00 O ATOM 481 CB ASP A 33 0.307 14.720 -5.021 1.00 0.00 C ATOM 482 CG ASP A 33 0.365 16.132 -4.424 1.00 0.00 C ATOM 483 OD1 ASP A 33 -0.541 16.450 -3.628 1.00 0.00 O ATOM 484 OD2 ASP A 33 1.179 16.912 -4.962 1.00 0.00 O ATOM 0 H ASP A 33 0.308 12.244 -5.657 1.00 0.00 H new ATOM 0 HA ASP A 33 2.078 13.988 -4.004 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.681 14.765 -6.044 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.738 14.414 -5.076 1.00 0.00 H new ATOM 490 N ILE A 34 -0.110 12.074 -2.851 1.00 0.00 N ATOM 491 CA ILE A 34 -0.728 11.535 -1.630 1.00 0.00 C ATOM 492 C ILE A 34 0.015 10.243 -1.313 1.00 0.00 C ATOM 493 O ILE A 34 0.381 9.528 -2.237 1.00 0.00 O ATOM 494 CB ILE A 34 -2.250 11.286 -1.789 1.00 0.00 C ATOM 495 CG1 ILE A 34 -2.544 10.240 -2.883 1.00 0.00 C ATOM 496 CG2 ILE A 34 -2.960 12.636 -2.012 1.00 0.00 C ATOM 497 CD1 ILE A 34 -4.009 9.847 -3.072 1.00 0.00 C ATOM 0 H ILE A 34 -0.087 11.406 -3.621 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.645 12.256 -0.817 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.652 10.850 -0.874 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.168 10.623 -3.832 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.975 9.339 -2.655 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.031 12.469 -2.125 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.782 13.286 -1.156 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.569 13.108 -2.913 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.087 9.106 -3.868 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.395 9.425 -2.144 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.591 10.729 -3.339 1.00 0.00 H new ATOM 509 N ASN A 35 0.140 9.941 -0.043 1.00 0.00 N ATOM 510 CA ASN A 35 0.844 8.722 0.412 1.00 0.00 C ATOM 511 C ASN A 35 -0.090 7.530 0.186 1.00 0.00 C ATOM 512 O ASN A 35 -1.309 7.641 0.316 1.00 0.00 O ATOM 513 CB ASN A 35 1.202 8.797 1.893 1.00 0.00 C ATOM 514 CG ASN A 35 1.676 10.185 2.316 1.00 0.00 C ATOM 515 OD1 ASN A 35 2.818 10.577 2.161 1.00 0.00 O ATOM 516 ND2 ASN A 35 0.726 10.980 2.767 1.00 0.00 N ATOM 0 H ASN A 35 -0.233 10.514 0.714 1.00 0.00 H new ATOM 0 HA ASN A 35 1.772 8.619 -0.150 1.00 0.00 H new ATOM 0 HB2 ASN A 35 0.332 8.518 2.487 1.00 0.00 H new ATOM 0 HB3 ASN A 35 1.983 8.069 2.111 1.00 0.00 H new ATOM 0 HD21 ASN A 35 0.939 11.951 2.996 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -0.222 10.624 2.887 1.00 0.00 H new ATOM 523 N ALA A 36 0.519 6.398 -0.143 1.00 0.00 N ATOM 524 CA ALA A 36 -0.208 5.148 -0.390 1.00 0.00 C ATOM 525 C ALA A 36 0.720 3.935 -0.357 1.00 0.00 C ATOM 526 O ALA A 36 1.887 4.063 -0.033 1.00 0.00 O ATOM 527 CB ALA A 36 -0.978 5.194 -1.722 1.00 0.00 C ATOM 0 H ALA A 36 1.530 6.315 -0.247 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.930 5.043 0.419 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.504 4.251 -1.871 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.698 6.012 -1.698 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -0.277 5.352 -2.542 1.00 0.00 H new ATOM 533 N ILE A 37 0.111 2.760 -0.409 1.00 0.00 N ATOM 534 CA ILE A 37 0.883 1.514 -0.322 1.00 0.00 C ATOM 535 C ILE A 37 0.591 0.710 -1.575 1.00 0.00 C ATOM 536 O ILE A 37 -0.549 0.327 -1.817 1.00 0.00 O ATOM 537 CB ILE A 37 0.504 0.719 0.928 1.00 0.00 C ATOM 538 CG1 ILE A 37 0.299 1.615 2.168 1.00 0.00 C ATOM 539 CG2 ILE A 37 1.490 -0.432 1.124 1.00 0.00 C ATOM 540 CD1 ILE A 37 1.476 2.511 2.572 1.00 0.00 C ATOM 0 H ILE A 37 -0.896 2.635 -0.509 1.00 0.00 H new ATOM 0 HA ILE A 37 1.948 1.736 -0.247 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.478 0.270 0.781 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.567 2.252 1.988 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.053 0.974 3.014 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.217 -0.997 2.016 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.460 -1.089 0.255 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.497 -0.032 1.242 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.206 3.089 3.456 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.345 1.892 2.795 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.715 3.190 1.753 1.00 0.00 H new ATOM 552 N ILE A 38 1.646 0.647 -2.381 1.00 0.00 N ATOM 553 CA ILE A 38 1.652 -0.018 -3.687 1.00 0.00 C ATOM 554 C ILE A 38 1.743 -1.538 -3.511 1.00 0.00 C ATOM 555 O ILE A 38 2.810 -2.081 -3.290 1.00 0.00 O ATOM 556 CB ILE A 38 2.754 0.632 -4.539 1.00 0.00 C ATOM 557 CG1 ILE A 38 2.120 1.785 -5.283 1.00 0.00 C ATOM 558 CG2 ILE A 38 3.446 -0.254 -5.568 1.00 0.00 C ATOM 559 CD1 ILE A 38 2.904 3.055 -4.966 1.00 0.00 C ATOM 0 H ILE A 38 2.545 1.066 -2.142 1.00 0.00 H new ATOM 0 HA ILE A 38 0.719 0.121 -4.233 1.00 0.00 H new ATOM 0 HB ILE A 38 3.538 0.909 -3.834 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.127 1.593 -6.356 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.077 1.900 -4.987 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.200 0.326 -6.099 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.924 -1.094 -5.063 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.710 -0.629 -6.279 1.00 0.00 H new ATOM 0 HD11 ILE A 38 2.460 3.898 -5.495 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.873 3.243 -3.893 1.00 0.00 H new ATOM 0 HD13 ILE A 38 3.940 2.932 -5.283 1.00 0.00 H new ATOM 571 N PHE A 39 0.570 -2.155 -3.485 1.00 0.00 N ATOM 572 CA PHE A 39 0.402 -3.610 -3.335 1.00 0.00 C ATOM 573 C PHE A 39 0.393 -4.324 -4.680 1.00 0.00 C ATOM 574 O PHE A 39 -0.104 -3.793 -5.669 1.00 0.00 O ATOM 575 CB PHE A 39 -0.877 -3.893 -2.554 1.00 0.00 C ATOM 576 CG PHE A 39 -0.768 -3.399 -1.113 1.00 0.00 C ATOM 577 CD1 PHE A 39 0.091 -4.085 -0.248 1.00 0.00 C ATOM 578 CD2 PHE A 39 -1.648 -2.416 -0.610 1.00 0.00 C ATOM 579 CE1 PHE A 39 0.038 -3.875 1.136 1.00 0.00 C ATOM 580 CE2 PHE A 39 -1.698 -2.181 0.775 1.00 0.00 C ATOM 581 CZ PHE A 39 -0.870 -2.918 1.654 1.00 0.00 C ATOM 0 H PHE A 39 -0.315 -1.656 -3.569 1.00 0.00 H new ATOM 0 HA PHE A 39 1.256 -4.000 -2.782 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.720 -3.407 -3.045 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.079 -4.964 -2.559 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.805 -4.787 -0.653 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.276 -1.851 -1.282 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.680 -4.435 1.799 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.371 -1.435 1.170 1.00 0.00 H new ATOM 0 HZ PHE A 39 -0.930 -2.751 2.719 1.00 0.00 H new ATOM 591 N HIS A 40 1.018 -5.487 -4.711 1.00 0.00 N ATOM 592 CA HIS A 40 1.122 -6.331 -5.916 1.00 0.00 C ATOM 593 C HIS A 40 0.718 -7.737 -5.508 1.00 0.00 C ATOM 594 O HIS A 40 1.482 -8.490 -4.900 1.00 0.00 O ATOM 595 CB HIS A 40 2.556 -6.389 -6.457 1.00 0.00 C ATOM 596 CG HIS A 40 3.210 -5.014 -6.526 1.00 0.00 C ATOM 597 ND1 HIS A 40 2.888 -4.042 -7.361 1.00 0.00 N ATOM 598 CD2 HIS A 40 4.223 -4.605 -5.775 1.00 0.00 C ATOM 599 CE1 HIS A 40 3.742 -3.053 -7.162 1.00 0.00 C ATOM 600 NE2 HIS A 40 4.534 -3.377 -6.145 1.00 0.00 N ATOM 0 H HIS A 40 1.479 -5.889 -3.895 1.00 0.00 H new ATOM 0 HA HIS A 40 0.485 -5.914 -6.696 1.00 0.00 H new ATOM 0 HB2 HIS A 40 3.155 -7.041 -5.821 1.00 0.00 H new ATOM 0 HB3 HIS A 40 2.548 -6.834 -7.452 1.00 0.00 H new ATOM 0 HD2 HIS A 40 4.708 -5.176 -4.997 1.00 0.00 H new ATOM 0 HE1 HIS A 40 3.788 -2.136 -7.730 1.00 0.00 H new ATOM 0 HE2 HIS A 40 5.251 -2.785 -5.727 1.00 0.00 H new ATOM 609 N THR A 41 -0.589 -7.896 -5.513 1.00 0.00 N ATOM 610 CA THR A 41 -1.247 -9.176 -5.186 1.00 0.00 C ATOM 611 C THR A 41 -1.098 -10.153 -6.353 1.00 0.00 C ATOM 612 O THR A 41 -0.730 -9.792 -7.460 1.00 0.00 O ATOM 613 CB THR A 41 -2.707 -8.870 -4.877 1.00 0.00 C ATOM 614 OG1 THR A 41 -3.205 -8.043 -5.915 1.00 0.00 O ATOM 615 CG2 THR A 41 -2.821 -8.112 -3.565 1.00 0.00 C ATOM 0 H THR A 41 -1.242 -7.147 -5.743 1.00 0.00 H new ATOM 0 HA THR A 41 -0.787 -9.652 -4.320 1.00 0.00 H new ATOM 0 HB THR A 41 -3.269 -9.801 -4.801 1.00 0.00 H new ATOM 0 HG1 THR A 41 -2.671 -8.178 -6.726 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.870 -7.900 -3.357 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.406 -8.716 -2.758 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.269 -7.175 -3.637 1.00 0.00 H new ATOM 623 N LYS A 42 -1.341 -11.424 -6.048 1.00 0.00 N ATOM 624 CA LYS A 42 -1.238 -12.480 -7.074 1.00 0.00 C ATOM 625 C LYS A 42 -2.410 -12.520 -8.067 1.00 0.00 C ATOM 626 O LYS A 42 -2.371 -13.231 -9.076 1.00 0.00 O ATOM 627 CB LYS A 42 -1.006 -13.867 -6.449 1.00 0.00 C ATOM 628 CG LYS A 42 -2.144 -14.372 -5.551 1.00 0.00 C ATOM 629 CD LYS A 42 -1.981 -15.862 -5.261 1.00 0.00 C ATOM 630 CE LYS A 42 -2.310 -16.734 -6.485 1.00 0.00 C ATOM 631 NZ LYS A 42 -1.222 -17.690 -6.723 1.00 0.00 N ATOM 0 H LYS A 42 -1.606 -11.753 -5.120 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.360 -12.207 -7.660 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.848 -14.588 -7.251 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -0.087 -13.836 -5.863 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.151 -13.813 -4.615 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.104 -14.194 -6.036 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -0.957 -16.058 -4.943 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.632 -16.142 -4.433 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.246 -17.268 -6.321 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.452 -16.105 -7.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.450 -18.276 -7.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.337 -17.172 -6.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.107 -18.300 -5.888 1.00 0.00 H new ATOM 645 N LYS A 43 -3.464 -11.771 -7.743 1.00 0.00 N ATOM 646 CA LYS A 43 -4.707 -11.697 -8.532 1.00 0.00 C ATOM 647 C LYS A 43 -5.278 -10.262 -8.616 1.00 0.00 C ATOM 648 O LYS A 43 -6.480 -10.043 -8.469 1.00 0.00 O ATOM 649 CB LYS A 43 -5.678 -12.692 -7.880 1.00 0.00 C ATOM 650 CG LYS A 43 -6.697 -13.311 -8.847 1.00 0.00 C ATOM 651 CD LYS A 43 -6.048 -14.227 -9.885 1.00 0.00 C ATOM 652 CE LYS A 43 -7.120 -15.135 -10.491 1.00 0.00 C ATOM 653 NZ LYS A 43 -6.669 -15.655 -11.789 1.00 0.00 N ATOM 0 H LYS A 43 -3.484 -11.184 -6.909 1.00 0.00 H new ATOM 0 HA LYS A 43 -4.525 -11.961 -9.574 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -5.102 -13.493 -7.417 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.217 -12.184 -7.080 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -7.433 -13.879 -8.278 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -7.236 -12.514 -9.359 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.573 -13.633 -10.666 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.266 -14.827 -9.420 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.332 -15.962 -9.813 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.049 -14.579 -10.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.405 -16.270 -12.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.489 -14.862 -12.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.794 -16.202 -11.659 1.00 0.00 H new ATOM 667 N ARG A 44 -4.369 -9.302 -8.732 1.00 0.00 N ATOM 668 CA ARG A 44 -4.669 -7.857 -8.893 1.00 0.00 C ATOM 669 C ARG A 44 -3.346 -7.116 -9.120 1.00 0.00 C ATOM 670 O ARG A 44 -2.304 -7.437 -8.551 1.00 0.00 O ATOM 671 CB ARG A 44 -5.341 -7.272 -7.646 1.00 0.00 C ATOM 672 CG ARG A 44 -6.769 -6.766 -7.833 1.00 0.00 C ATOM 673 CD ARG A 44 -7.400 -6.503 -6.465 1.00 0.00 C ATOM 674 NE ARG A 44 -8.047 -7.727 -5.949 1.00 0.00 N ATOM 675 CZ ARG A 44 -9.090 -7.744 -5.098 1.00 0.00 C ATOM 676 NH1 ARG A 44 -9.592 -6.626 -4.598 1.00 0.00 N ATOM 677 NH2 ARG A 44 -9.644 -8.891 -4.735 1.00 0.00 N ATOM 0 H ARG A 44 -3.368 -9.498 -8.718 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.351 -7.739 -9.735 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.346 -8.035 -6.868 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.729 -6.447 -7.280 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.767 -5.852 -8.426 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.358 -7.501 -8.382 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.636 -6.166 -5.765 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -8.135 -5.702 -6.545 1.00 0.00 H new ATOM 0 HE ARG A 44 -7.676 -8.625 -6.260 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -9.188 -5.726 -4.856 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -10.383 -6.665 -3.955 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -9.281 -9.771 -5.101 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -10.434 -8.894 -4.090 1.00 0.00 H new ATOM 691 N LYS A 45 -3.407 -6.204 -10.084 1.00 0.00 N ATOM 692 CA LYS A 45 -2.283 -5.305 -10.403 1.00 0.00 C ATOM 693 C LYS A 45 -1.950 -4.367 -9.226 1.00 0.00 C ATOM 694 O LYS A 45 -2.544 -4.458 -8.152 1.00 0.00 O ATOM 695 CB LYS A 45 -2.650 -4.531 -11.676 1.00 0.00 C ATOM 696 CG LYS A 45 -2.291 -5.342 -12.916 1.00 0.00 C ATOM 697 CD LYS A 45 -3.214 -5.035 -14.097 1.00 0.00 C ATOM 698 CE LYS A 45 -4.530 -5.804 -13.978 1.00 0.00 C ATOM 699 NZ LYS A 45 -5.478 -5.352 -15.002 1.00 0.00 N ATOM 0 H LYS A 45 -4.230 -6.060 -10.669 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.377 -5.885 -10.576 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.717 -4.306 -11.677 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.123 -3.577 -11.693 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -1.260 -5.131 -13.199 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.346 -6.405 -12.681 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.416 -3.965 -14.136 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -2.717 -5.300 -15.030 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -4.346 -6.873 -14.089 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.957 -5.656 -12.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.368 -5.883 -14.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.666 -4.337 -14.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.074 -5.516 -15.946 1.00 0.00 H new ATOM 713 N SER A 46 -0.965 -3.506 -9.453 1.00 0.00 N ATOM 714 CA SER A 46 -0.526 -2.499 -8.465 1.00 0.00 C ATOM 715 C SER A 46 -1.708 -1.718 -7.863 1.00 0.00 C ATOM 716 O SER A 46 -2.552 -1.153 -8.557 1.00 0.00 O ATOM 717 CB SER A 46 0.503 -1.535 -9.037 1.00 0.00 C ATOM 718 OG SER A 46 0.530 -1.617 -10.476 1.00 0.00 O ATOM 0 H SER A 46 -0.440 -3.478 -10.327 1.00 0.00 H new ATOM 0 HA SER A 46 -0.049 -3.063 -7.663 1.00 0.00 H new ATOM 0 HB2 SER A 46 0.265 -0.517 -8.730 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.489 -1.767 -8.636 1.00 0.00 H new ATOM 0 HG SER A 46 1.196 -0.989 -10.827 1.00 0.00 H new ATOM 724 N VAL A 47 -1.790 -1.853 -6.550 1.00 0.00 N ATOM 725 CA VAL A 47 -2.868 -1.296 -5.730 1.00 0.00 C ATOM 726 C VAL A 47 -2.299 -0.173 -4.868 1.00 0.00 C ATOM 727 O VAL A 47 -1.359 -0.385 -4.123 1.00 0.00 O ATOM 728 CB VAL A 47 -3.472 -2.470 -4.930 1.00 0.00 C ATOM 729 CG1 VAL A 47 -3.977 -2.145 -3.513 1.00 0.00 C ATOM 730 CG2 VAL A 47 -4.558 -3.164 -5.762 1.00 0.00 C ATOM 0 H VAL A 47 -1.095 -2.364 -6.006 1.00 0.00 H new ATOM 0 HA VAL A 47 -3.669 -0.844 -6.314 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.635 -3.144 -4.748 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.378 -3.048 -3.053 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -3.151 -1.767 -2.910 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -4.760 -1.389 -3.570 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -4.980 -3.991 -5.192 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -5.345 -2.449 -6.001 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -4.121 -3.545 -6.685 1.00 0.00 H new ATOM 740 N CYS A 48 -2.887 1.008 -4.989 1.00 0.00 N ATOM 741 CA CYS A 48 -2.466 2.196 -4.217 1.00 0.00 C ATOM 742 C CYS A 48 -3.458 2.456 -3.090 1.00 0.00 C ATOM 743 O CYS A 48 -4.596 2.878 -3.291 1.00 0.00 O ATOM 744 CB CYS A 48 -2.444 3.350 -5.212 1.00 0.00 C ATOM 745 SG CYS A 48 -2.710 5.056 -4.603 1.00 0.00 S ATOM 0 H CYS A 48 -3.669 1.183 -5.620 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.488 2.064 -3.755 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.479 3.329 -5.719 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.205 3.148 -5.966 1.00 0.00 H new ATOM 0 HG CYS A 48 -2.652 5.887 -5.601 1.00 0.00 H new ATOM 750 N ALA A 49 -2.995 2.152 -1.889 1.00 0.00 N ATOM 751 CA ALA A 49 -3.852 2.284 -0.716 1.00 0.00 C ATOM 752 C ALA A 49 -3.332 3.277 0.327 1.00 0.00 C ATOM 753 O ALA A 49 -2.276 3.040 0.910 1.00 0.00 O ATOM 754 CB ALA A 49 -3.942 0.871 -0.172 1.00 0.00 C ATOM 0 H ALA A 49 -2.050 1.818 -1.699 1.00 0.00 H new ATOM 0 HA ALA A 49 -4.823 2.702 -0.980 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -4.570 0.863 0.719 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -4.376 0.217 -0.928 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -2.944 0.516 0.085 1.00 0.00 H new ATOM 760 N ASP A 50 -4.071 4.354 0.574 1.00 0.00 N ATOM 761 CA ASP A 50 -3.623 5.408 1.501 1.00 0.00 C ATOM 762 C ASP A 50 -3.306 4.831 2.895 1.00 0.00 C ATOM 763 O ASP A 50 -4.074 3.983 3.349 1.00 0.00 O ATOM 764 CB ASP A 50 -4.673 6.497 1.642 1.00 0.00 C ATOM 765 CG ASP A 50 -4.131 7.910 1.371 1.00 0.00 C ATOM 766 OD1 ASP A 50 -4.022 8.245 0.185 1.00 0.00 O ATOM 767 OD2 ASP A 50 -4.001 8.662 2.368 1.00 0.00 O ATOM 0 H ASP A 50 -4.982 4.527 0.150 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.715 5.837 1.078 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.492 6.292 0.953 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.088 6.463 2.649 1.00 0.00 H new ATOM 773 N PRO A 51 -2.261 5.320 3.590 1.00 0.00 N ATOM 774 CA PRO A 51 -1.865 4.850 4.928 1.00 0.00 C ATOM 775 C PRO A 51 -2.811 5.333 6.044 1.00 0.00 C ATOM 776 O PRO A 51 -2.392 5.891 7.058 1.00 0.00 O ATOM 777 CB PRO A 51 -0.408 5.272 5.093 1.00 0.00 C ATOM 778 CG PRO A 51 -0.319 6.535 4.256 1.00 0.00 C ATOM 779 CD PRO A 51 -1.293 6.311 3.103 1.00 0.00 C ATOM 0 HA PRO A 51 -1.951 3.767 5.019 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.159 5.462 6.137 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.277 4.503 4.737 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.592 7.415 4.838 1.00 0.00 H new ATOM 0 HG3 PRO A 51 0.695 6.696 3.891 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.790 7.240 2.824 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -0.774 5.948 2.216 1.00 0.00 H new ATOM 787 N LYS A 52 -4.090 5.099 5.791 1.00 0.00 N ATOM 788 CA LYS A 52 -5.218 5.532 6.637 1.00 0.00 C ATOM 789 C LYS A 52 -6.109 4.347 7.062 1.00 0.00 C ATOM 790 O LYS A 52 -7.200 4.517 7.612 1.00 0.00 O ATOM 791 CB LYS A 52 -6.056 6.577 5.880 1.00 0.00 C ATOM 792 CG LYS A 52 -5.266 7.737 5.246 1.00 0.00 C ATOM 793 CD LYS A 52 -4.339 8.461 6.229 1.00 0.00 C ATOM 794 CE LYS A 52 -4.587 9.962 6.288 1.00 0.00 C ATOM 795 NZ LYS A 52 -3.954 10.648 5.145 1.00 0.00 N ATOM 0 H LYS A 52 -4.393 4.585 4.964 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.807 5.972 7.545 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.612 6.068 5.093 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -6.789 6.996 6.569 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -4.672 7.350 4.418 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -5.969 8.457 4.826 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.472 8.037 7.224 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.303 8.281 5.942 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -5.659 10.157 6.285 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.192 10.363 7.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.464 11.532 4.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.963 10.864 5.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.988 10.032 4.308 1.00 0.00 H new ATOM 809 N GLN A 53 -5.640 3.152 6.759 1.00 0.00 N ATOM 810 CA GLN A 53 -6.347 1.885 7.015 1.00 0.00 C ATOM 811 C GLN A 53 -5.472 0.963 7.876 1.00 0.00 C ATOM 812 O GLN A 53 -4.249 1.071 7.870 1.00 0.00 O ATOM 813 CB GLN A 53 -6.624 1.218 5.660 1.00 0.00 C ATOM 814 CG GLN A 53 -7.463 2.064 4.694 1.00 0.00 C ATOM 815 CD GLN A 53 -6.912 1.961 3.268 1.00 0.00 C ATOM 816 OE1 GLN A 53 -5.727 1.876 3.001 1.00 0.00 O ATOM 817 NE2 GLN A 53 -7.789 1.866 2.295 1.00 0.00 N ATOM 0 H GLN A 53 -4.732 3.018 6.315 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.280 2.073 7.547 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.672 0.983 5.184 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.136 0.272 5.833 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -8.500 1.728 4.714 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -7.459 3.105 5.017 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.786 1.935 2.499 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -7.473 1.724 1.336 1.00 0.00 H new ATOM 826 N ASN A 54 -6.118 -0.077 8.397 1.00 0.00 N ATOM 827 CA ASN A 54 -5.480 -1.097 9.244 1.00 0.00 C ATOM 828 C ASN A 54 -4.669 -2.104 8.417 1.00 0.00 C ATOM 829 O ASN A 54 -3.463 -2.155 8.589 1.00 0.00 O ATOM 830 CB ASN A 54 -6.510 -1.812 10.125 1.00 0.00 C ATOM 831 CG ASN A 54 -7.677 -2.360 9.295 1.00 0.00 C ATOM 832 OD1 ASN A 54 -8.621 -1.502 8.990 1.00 0.00 O flip ATOM 833 ND2 ASN A 54 -7.656 -3.447 8.743 1.00 0.00 N flip ATOM 0 H ASN A 54 -7.113 -0.243 8.244 1.00 0.00 H new ATOM 0 HA ASN A 54 -4.780 -0.577 9.898 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -6.027 -2.630 10.660 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -6.890 -1.120 10.876 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -6.926 -4.122 8.973 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -8.368 -3.682 8.051 1.00 0.00 H new ATOM 840 N TRP A 55 -5.283 -2.701 7.388 1.00 0.00 N ATOM 841 CA TRP A 55 -4.631 -3.672 6.481 1.00 0.00 C ATOM 842 C TRP A 55 -3.374 -3.097 5.823 1.00 0.00 C ATOM 843 O TRP A 55 -2.323 -3.727 5.812 1.00 0.00 O ATOM 844 CB TRP A 55 -5.638 -4.135 5.424 1.00 0.00 C ATOM 845 CG TRP A 55 -5.967 -3.057 4.382 1.00 0.00 C ATOM 846 CD1 TRP A 55 -6.813 -2.040 4.541 1.00 0.00 C ATOM 847 CD2 TRP A 55 -5.382 -2.916 3.132 1.00 0.00 C ATOM 848 NE1 TRP A 55 -6.766 -1.250 3.472 1.00 0.00 N ATOM 849 CE2 TRP A 55 -5.946 -1.770 2.559 1.00 0.00 C ATOM 850 CE3 TRP A 55 -4.635 -3.813 2.327 1.00 0.00 C ATOM 851 CZ2 TRP A 55 -5.829 -1.522 1.178 1.00 0.00 C ATOM 852 CZ3 TRP A 55 -4.578 -3.593 0.944 1.00 0.00 C ATOM 853 CH2 TRP A 55 -5.162 -2.458 0.370 1.00 0.00 C ATOM 0 H TRP A 55 -6.260 -2.525 7.153 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.307 -4.526 7.075 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -5.241 -5.013 4.915 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.558 -4.443 5.920 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -7.441 -1.881 5.405 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -7.281 -0.376 3.367 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -4.119 -4.651 2.772 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -6.246 -0.625 0.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.076 -4.310 0.312 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.100 -2.301 -0.697 1.00 0.00 H new ATOM 864 N VAL A 56 -3.499 -1.832 5.420 1.00 0.00 N ATOM 865 CA VAL A 56 -2.400 -1.022 4.889 1.00 0.00 C ATOM 866 C VAL A 56 -1.294 -0.892 5.931 1.00 0.00 C ATOM 867 O VAL A 56 -0.276 -1.560 5.797 1.00 0.00 O ATOM 868 CB VAL A 56 -2.998 0.298 4.395 1.00 0.00 C ATOM 869 CG1 VAL A 56 -2.153 1.543 4.581 1.00 0.00 C ATOM 870 CG2 VAL A 56 -3.225 0.129 2.913 1.00 0.00 C ATOM 0 H VAL A 56 -4.386 -1.330 5.454 1.00 0.00 H new ATOM 0 HA VAL A 56 -1.909 -1.488 4.035 1.00 0.00 H new ATOM 0 HB VAL A 56 -3.891 0.469 4.996 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -2.689 2.408 4.191 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.950 1.690 5.642 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.211 1.427 4.044 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.653 1.044 2.504 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.275 -0.079 2.421 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.911 -0.700 2.742 1.00 0.00 H new ATOM 880 N LYS A 57 -1.619 -0.191 7.023 1.00 0.00 N ATOM 881 CA LYS A 57 -0.665 0.024 8.120 1.00 0.00 C ATOM 882 C LYS A 57 -0.062 -1.280 8.653 1.00 0.00 C ATOM 883 O LYS A 57 1.118 -1.299 8.949 1.00 0.00 O ATOM 884 CB LYS A 57 -1.324 0.834 9.240 1.00 0.00 C ATOM 885 CG LYS A 57 -0.625 2.194 9.406 1.00 0.00 C ATOM 886 CD LYS A 57 0.327 2.274 10.609 1.00 0.00 C ATOM 887 CE LYS A 57 1.614 1.442 10.497 1.00 0.00 C ATOM 888 NZ LYS A 57 2.784 2.286 10.220 1.00 0.00 N ATOM 0 H LYS A 57 -2.533 0.237 7.172 1.00 0.00 H new ATOM 0 HA LYS A 57 0.171 0.594 7.715 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -2.379 0.986 9.014 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.276 0.277 10.176 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -0.063 2.414 8.498 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.384 2.970 9.506 1.00 0.00 H new ATOM 0 HD2 LYS A 57 0.603 3.317 10.762 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -0.214 1.954 11.499 1.00 0.00 H new ATOM 0 HE2 LYS A 57 1.774 0.892 11.424 1.00 0.00 H new ATOM 0 HE3 LYS A 57 1.502 0.703 9.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 3.634 1.690 10.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 2.642 2.792 9.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 2.906 2.974 10.990 1.00 0.00 H new ATOM 902 N ARG A 58 -0.812 -2.370 8.580 1.00 0.00 N ATOM 903 CA ARG A 58 -0.369 -3.742 8.908 1.00 0.00 C ATOM 904 C ARG A 58 0.646 -4.310 7.904 1.00 0.00 C ATOM 905 O ARG A 58 1.732 -4.740 8.304 1.00 0.00 O ATOM 906 CB ARG A 58 -1.594 -4.651 8.958 1.00 0.00 C ATOM 907 CG ARG A 58 -1.217 -5.994 9.544 1.00 0.00 C ATOM 908 CD ARG A 58 -2.310 -7.033 9.301 1.00 0.00 C ATOM 909 NE ARG A 58 -2.557 -7.753 10.551 1.00 0.00 N ATOM 910 CZ ARG A 58 -1.714 -8.558 11.217 1.00 0.00 C ATOM 911 NH1 ARG A 58 -0.476 -8.822 10.800 1.00 0.00 N ATOM 912 NH2 ARG A 58 -2.103 -9.092 12.355 1.00 0.00 N ATOM 0 H ARG A 58 -1.786 -2.335 8.280 1.00 0.00 H new ATOM 0 HA ARG A 58 0.137 -3.699 9.873 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -2.376 -4.189 9.560 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.000 -4.783 7.955 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.282 -6.337 9.101 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.043 -5.890 10.615 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.223 -6.548 8.957 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.004 -7.728 8.519 1.00 0.00 H new ATOM 0 HE ARG A 58 -3.480 -7.628 10.966 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.129 -8.405 9.936 1.00 0.00 H new ATOM 0 HH12 ARG A 58 0.124 -9.441 11.344 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -3.034 -8.892 12.720 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.473 -9.706 12.872 1.00 0.00 H new ATOM 926 N ALA A 59 0.271 -4.394 6.631 1.00 0.00 N ATOM 927 CA ALA A 59 1.205 -4.866 5.582 1.00 0.00 C ATOM 928 C ALA A 59 2.476 -4.003 5.560 1.00 0.00 C ATOM 929 O ALA A 59 3.578 -4.514 5.755 1.00 0.00 O ATOM 930 CB ALA A 59 0.460 -4.840 4.253 1.00 0.00 C ATOM 0 H ALA A 59 -0.659 -4.148 6.291 1.00 0.00 H new ATOM 0 HA ALA A 59 1.536 -5.884 5.785 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.122 -5.183 3.458 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.409 -5.496 4.310 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.133 -3.822 4.039 1.00 0.00 H new ATOM 936 N VAL A 60 2.254 -2.703 5.702 1.00 0.00 N ATOM 937 CA VAL A 60 3.323 -1.680 5.836 1.00 0.00 C ATOM 938 C VAL A 60 4.115 -1.856 7.125 1.00 0.00 C ATOM 939 O VAL A 60 5.270 -1.503 7.153 1.00 0.00 O ATOM 940 CB VAL A 60 2.758 -0.256 5.780 1.00 0.00 C ATOM 941 CG1 VAL A 60 3.796 0.858 5.786 1.00 0.00 C ATOM 942 CG2 VAL A 60 1.990 -0.128 4.482 1.00 0.00 C ATOM 0 H VAL A 60 1.315 -2.307 5.730 1.00 0.00 H new ATOM 0 HA VAL A 60 3.992 -1.827 4.988 1.00 0.00 H new ATOM 0 HB VAL A 60 2.159 -0.132 6.682 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.293 1.824 5.744 1.00 0.00 H new ATOM 0 HG12 VAL A 60 4.390 0.797 6.698 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.449 0.751 4.920 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.571 0.875 4.405 1.00 0.00 H new ATOM 0 HG22 VAL A 60 2.662 -0.306 3.643 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.183 -0.861 4.463 1.00 0.00 H new ATOM 952 N ASN A 61 3.482 -2.337 8.188 1.00 0.00 N ATOM 953 CA ASN A 61 4.120 -2.579 9.502 1.00 0.00 C ATOM 954 C ASN A 61 5.225 -3.628 9.390 1.00 0.00 C ATOM 955 O ASN A 61 6.375 -3.352 9.720 1.00 0.00 O ATOM 956 CB ASN A 61 3.059 -3.064 10.484 1.00 0.00 C ATOM 957 CG ASN A 61 3.492 -2.976 11.943 1.00 0.00 C ATOM 958 OD1 ASN A 61 4.589 -3.337 12.342 1.00 0.00 O ATOM 959 ND2 ASN A 61 2.570 -2.547 12.770 1.00 0.00 N ATOM 0 H ASN A 61 2.491 -2.579 8.174 1.00 0.00 H new ATOM 0 HA ASN A 61 4.566 -1.648 9.852 1.00 0.00 H new ATOM 0 HB2 ASN A 61 2.152 -2.475 10.347 1.00 0.00 H new ATOM 0 HB3 ASN A 61 2.806 -4.098 10.251 1.00 0.00 H new ATOM 0 HD21 ASN A 61 2.761 -2.509 13.771 1.00 0.00 H new ATOM 0 HD22 ASN A 61 1.662 -2.251 12.412 1.00 0.00 H new ATOM 966 N LEU A 62 4.887 -4.762 8.768 1.00 0.00 N ATOM 967 CA LEU A 62 5.896 -5.797 8.466 1.00 0.00 C ATOM 968 C LEU A 62 7.001 -5.281 7.546 1.00 0.00 C ATOM 969 O LEU A 62 8.182 -5.386 7.876 1.00 0.00 O ATOM 970 CB LEU A 62 5.260 -7.068 7.897 1.00 0.00 C ATOM 971 CG LEU A 62 4.899 -8.017 9.046 1.00 0.00 C ATOM 972 CD1 LEU A 62 3.459 -7.799 9.514 1.00 0.00 C ATOM 973 CD2 LEU A 62 5.091 -9.461 8.593 1.00 0.00 C ATOM 0 H LEU A 62 3.940 -4.990 8.466 1.00 0.00 H new ATOM 0 HA LEU A 62 6.360 -6.055 9.418 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.367 -6.816 7.325 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.951 -7.557 7.210 1.00 0.00 H new ATOM 0 HG LEU A 62 5.559 -7.806 9.888 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.233 -8.487 10.329 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.341 -6.773 9.862 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.775 -7.982 8.685 1.00 0.00 H new ATOM 0 HD21 LEU A 62 4.834 -10.136 9.410 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.445 -9.663 7.739 1.00 0.00 H new ATOM 0 HD23 LEU A 62 6.131 -9.617 8.306 1.00 0.00 H new ATOM 985 N LEU A 63 6.595 -4.515 6.530 1.00 0.00 N ATOM 986 CA LEU A 63 7.535 -3.788 5.657 1.00 0.00 C ATOM 987 C LEU A 63 8.342 -2.725 6.409 1.00 0.00 C ATOM 988 O LEU A 63 9.455 -2.451 6.009 1.00 0.00 O ATOM 989 CB LEU A 63 6.777 -3.247 4.433 1.00 0.00 C ATOM 990 CG LEU A 63 7.332 -1.980 3.761 1.00 0.00 C ATOM 991 CD1 LEU A 63 6.991 -1.926 2.269 1.00 0.00 C ATOM 992 CD2 LEU A 63 6.758 -0.769 4.484 1.00 0.00 C ATOM 0 H LEU A 63 5.614 -4.378 6.286 1.00 0.00 H new ATOM 0 HA LEU A 63 8.294 -4.483 5.296 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.740 -4.037 3.683 1.00 0.00 H new ATOM 0 HB3 LEU A 63 5.749 -3.046 4.735 1.00 0.00 H new ATOM 0 HG LEU A 63 8.420 -1.988 3.832 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.402 -1.015 1.835 1.00 0.00 H new ATOM 0 HD12 LEU A 63 7.419 -2.793 1.766 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.908 -1.932 2.143 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.138 0.143 4.024 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.670 -0.785 4.413 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.054 -0.797 5.533 1.00 0.00 H new ATOM 1004 N SER A 64 7.779 -2.117 7.441 1.00 0.00 N ATOM 1005 CA SER A 64 8.422 -1.030 8.213 1.00 0.00 C ATOM 1006 C SER A 64 9.685 -1.567 8.878 1.00 0.00 C ATOM 1007 O SER A 64 10.759 -1.269 8.374 1.00 0.00 O ATOM 1008 CB SER A 64 7.436 -0.443 9.237 1.00 0.00 C ATOM 1009 OG SER A 64 7.925 0.784 9.769 1.00 0.00 O ATOM 0 H SER A 64 6.849 -2.358 7.782 1.00 0.00 H new ATOM 0 HA SER A 64 8.707 -0.218 7.544 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.468 -0.278 8.763 1.00 0.00 H new ATOM 0 HB3 SER A 64 7.277 -1.157 10.045 1.00 0.00 H new ATOM 0 HG SER A 64 7.281 1.140 10.416 1.00 0.00 H new ATOM 1015 N LEU A 65 9.529 -2.702 9.553 1.00 0.00 N ATOM 1016 CA LEU A 65 10.663 -3.447 10.150 1.00 0.00 C ATOM 1017 C LEU A 65 11.652 -3.978 9.093 1.00 0.00 C ATOM 1018 O LEU A 65 12.830 -4.184 9.363 1.00 0.00 O ATOM 1019 CB LEU A 65 10.106 -4.598 10.996 1.00 0.00 C ATOM 1020 CG LEU A 65 9.139 -4.079 12.073 1.00 0.00 C ATOM 1021 CD1 LEU A 65 8.072 -5.132 12.376 1.00 0.00 C ATOM 1022 CD2 LEU A 65 9.867 -3.608 13.329 1.00 0.00 C ATOM 0 H LEU A 65 8.621 -3.141 9.708 1.00 0.00 H new ATOM 0 HA LEU A 65 11.230 -2.757 10.775 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.589 -5.309 10.352 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.928 -5.135 11.470 1.00 0.00 H new ATOM 0 HG LEU A 65 8.637 -3.196 11.678 1.00 0.00 H new ATOM 0 HD11 LEU A 65 7.393 -4.753 13.140 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.510 -5.352 11.468 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.551 -6.042 12.736 1.00 0.00 H new ATOM 0 HD21 LEU A 65 9.140 -3.251 14.059 1.00 0.00 H new ATOM 0 HD22 LEU A 65 10.432 -4.437 13.755 1.00 0.00 H new ATOM 0 HD23 LEU A 65 10.550 -2.798 13.072 1.00 0.00 H new ATOM 1034 N ARG A 66 11.133 -4.232 7.888 1.00 0.00 N ATOM 1035 CA ARG A 66 11.920 -4.711 6.723 1.00 0.00 C ATOM 1036 C ARG A 66 12.705 -3.586 6.024 1.00 0.00 C ATOM 1037 O ARG A 66 13.919 -3.650 5.918 1.00 0.00 O ATOM 1038 CB ARG A 66 10.941 -5.389 5.754 1.00 0.00 C ATOM 1039 CG ARG A 66 11.570 -6.448 4.843 1.00 0.00 C ATOM 1040 CD ARG A 66 11.872 -7.760 5.598 1.00 0.00 C ATOM 1041 NE ARG A 66 13.233 -7.765 6.168 1.00 0.00 N ATOM 1042 CZ ARG A 66 14.361 -8.090 5.532 1.00 0.00 C ATOM 1043 NH1 ARG A 66 14.365 -8.384 4.236 1.00 0.00 N ATOM 1044 NH2 ARG A 66 15.516 -8.092 6.177 1.00 0.00 N ATOM 0 H ARG A 66 10.142 -4.112 7.680 1.00 0.00 H new ATOM 0 HA ARG A 66 12.677 -5.415 7.069 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.143 -5.855 6.332 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.478 -4.623 5.132 1.00 0.00 H new ATOM 0 HG2 ARG A 66 10.897 -6.656 4.011 1.00 0.00 H new ATOM 0 HG3 ARG A 66 12.493 -6.056 4.416 1.00 0.00 H new ATOM 0 HD2 ARG A 66 11.143 -7.895 6.397 1.00 0.00 H new ATOM 0 HD3 ARG A 66 11.760 -8.604 4.918 1.00 0.00 H new ATOM 0 HE ARG A 66 13.321 -7.493 7.147 1.00 0.00 H new ATOM 0 HH11 ARG A 66 13.494 -8.364 3.706 1.00 0.00 H new ATOM 0 HH12 ARG A 66 15.239 -8.629 3.771 1.00 0.00 H new ATOM 0 HH21 ARG A 66 15.548 -7.844 7.166 1.00 0.00 H new ATOM 0 HH22 ARG A 66 16.374 -8.341 5.685 1.00 0.00 H new