USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 435 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 44 ASN :FLIP amide:sc= -0.429 F(o=-3.1,f=-1.6) USER MOD Set 1.2: A 45 ASN : amide:sc= -1.21 K(o=-1.6,f=-3.1) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -37:sc= -3.15! USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0523 X(o=-0.052,f=-0.052) USER MOD Single : A 31 SER OG : rot -90:sc= 1.1 USER MOD Single : A 37 LYS NZ :NH3+ 167:sc= -0.0181 (180deg=-0.298) USER MOD Single : A 38 LYS NZ :NH3+ -154:sc= -3.52! (180deg=-4.22!) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.266) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.344 F(o=-2,f=-0.34) USER MOD Single : A 54 TYR OH : rot -60:sc= 0.615 USER MOD Single : A 56 LYS NZ :NH3+ -154:sc= -0.0723 (180deg=-0.485) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 158:sc= -0.0437 (180deg=-0.545) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 8 1.617 0.148 -1.619 1.00 0.00 N ATOM 86 CA PRO A 8 1.377 1.191 -0.570 1.00 0.00 C ATOM 87 C PRO A 8 0.776 2.513 -1.124 1.00 0.00 C ATOM 88 O PRO A 8 0.514 2.596 -2.307 1.00 0.00 O ATOM 89 CB PRO A 8 2.769 1.368 0.082 1.00 0.00 C ATOM 90 CG PRO A 8 3.733 0.999 -1.056 1.00 0.00 C ATOM 91 CD PRO A 8 3.063 -0.229 -1.665 1.00 0.00 C ATOM 0 HA PRO A 8 0.616 0.887 0.148 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.926 2.390 0.428 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.896 0.716 0.946 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.836 1.807 -1.780 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.733 0.775 -0.685 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.403 -0.416 -2.684 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.267 -1.132 -1.090 1.00 0.00 H new ATOM 99 N PRO A 9 0.570 3.496 -0.261 1.00 0.00 N ATOM 100 CA PRO A 9 0.297 4.922 -0.626 1.00 0.00 C ATOM 101 C PRO A 9 0.878 5.480 -1.944 1.00 0.00 C ATOM 102 O PRO A 9 1.640 4.837 -2.640 1.00 0.00 O ATOM 103 CB PRO A 9 0.769 5.711 0.633 1.00 0.00 C ATOM 104 CG PRO A 9 1.382 4.632 1.576 1.00 0.00 C ATOM 105 CD PRO A 9 0.592 3.373 1.223 1.00 0.00 C ATOM 0 HA PRO A 9 -0.760 5.027 -0.869 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.505 6.470 0.370 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.064 6.227 1.111 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.449 4.501 1.398 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.264 4.901 2.626 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.086 2.462 1.559 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.408 3.372 1.657 1.00 0.00 H new ATOM 113 N SER A 10 0.491 6.698 -2.228 1.00 0.00 N ATOM 114 CA SER A 10 0.946 7.398 -3.472 1.00 0.00 C ATOM 115 C SER A 10 1.949 8.538 -3.236 1.00 0.00 C ATOM 116 O SER A 10 2.953 8.613 -3.913 1.00 0.00 O ATOM 117 CB SER A 10 -0.299 7.957 -4.188 1.00 0.00 C ATOM 118 OG SER A 10 -1.117 6.819 -4.415 1.00 0.00 O ATOM 0 H SER A 10 -0.134 7.249 -1.639 1.00 0.00 H new ATOM 0 HA SER A 10 1.477 6.660 -4.073 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.811 8.698 -3.574 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.032 8.448 -5.124 1.00 0.00 H new ATOM 0 HG SER A 10 -1.940 7.093 -4.871 1.00 0.00 H new ATOM 124 N ALA A 11 1.616 9.363 -2.276 1.00 0.00 N ATOM 125 CA ALA A 11 2.389 10.579 -1.827 1.00 0.00 C ATOM 126 C ALA A 11 1.243 11.519 -1.427 1.00 0.00 C ATOM 127 O ALA A 11 1.243 12.198 -0.417 1.00 0.00 O ATOM 128 CB ALA A 11 3.174 11.228 -2.974 1.00 0.00 C ATOM 0 H ALA A 11 0.761 9.231 -1.735 1.00 0.00 H new ATOM 0 HA ALA A 11 3.124 10.353 -1.055 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.713 12.098 -2.599 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.885 10.509 -3.381 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.483 11.539 -3.758 1.00 0.00 H new ATOM 134 N PHE A 12 0.282 11.472 -2.312 1.00 0.00 N ATOM 135 CA PHE A 12 -0.985 12.230 -2.262 1.00 0.00 C ATOM 136 C PHE A 12 -1.821 11.688 -1.088 1.00 0.00 C ATOM 137 O PHE A 12 -2.876 12.217 -0.791 1.00 0.00 O ATOM 138 CB PHE A 12 -1.638 11.997 -3.642 1.00 0.00 C ATOM 139 CG PHE A 12 -3.148 12.235 -3.630 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.672 13.462 -3.303 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.996 11.194 -3.950 1.00 0.00 C ATOM 142 CE1 PHE A 12 -5.029 13.651 -3.293 1.00 0.00 C ATOM 143 CE2 PHE A 12 -5.357 11.387 -3.939 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.876 12.614 -3.608 1.00 0.00 C ATOM 0 H PHE A 12 0.345 10.879 -3.139 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.871 13.300 -2.088 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.176 12.659 -4.374 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.438 10.976 -3.966 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.013 14.280 -3.053 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.590 10.227 -4.209 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.435 14.618 -3.037 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.019 10.572 -4.191 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.945 12.765 -3.595 1.00 0.00 H new ATOM 154 N PHE A 13 -1.325 10.657 -0.448 1.00 0.00 N ATOM 155 CA PHE A 13 -2.068 10.067 0.697 1.00 0.00 C ATOM 156 C PHE A 13 -1.534 10.715 1.979 1.00 0.00 C ATOM 157 O PHE A 13 -2.323 11.136 2.799 1.00 0.00 O ATOM 158 CB PHE A 13 -1.841 8.539 0.703 1.00 0.00 C ATOM 159 CG PHE A 13 -3.060 7.888 1.387 1.00 0.00 C ATOM 160 CD1 PHE A 13 -3.271 8.001 2.752 1.00 0.00 C ATOM 161 CD2 PHE A 13 -3.980 7.186 0.624 1.00 0.00 C ATOM 162 CE1 PHE A 13 -4.379 7.424 3.339 1.00 0.00 C ATOM 163 CE2 PHE A 13 -5.087 6.611 1.212 1.00 0.00 C ATOM 164 CZ PHE A 13 -5.288 6.731 2.571 1.00 0.00 C ATOM 0 H PHE A 13 -0.440 10.203 -0.672 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.140 10.250 0.621 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.728 8.165 -0.315 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.924 8.290 1.238 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.563 8.544 3.361 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.828 7.088 -0.441 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.534 7.516 4.404 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.797 6.066 0.608 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.156 6.283 3.032 1.00 0.00 H new ATOM 174 N LEU A 14 -0.232 10.795 2.141 1.00 0.00 N ATOM 175 CA LEU A 14 0.331 11.431 3.383 1.00 0.00 C ATOM 176 C LEU A 14 -0.359 12.805 3.517 1.00 0.00 C ATOM 177 O LEU A 14 -0.917 13.174 4.533 1.00 0.00 O ATOM 178 CB LEU A 14 1.866 11.651 3.262 1.00 0.00 C ATOM 179 CG LEU A 14 2.767 10.375 3.057 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.371 9.172 3.937 1.00 0.00 C ATOM 181 CD2 LEU A 14 2.896 9.960 1.579 1.00 0.00 C ATOM 0 H LEU A 14 0.461 10.452 1.475 1.00 0.00 H new ATOM 0 HA LEU A 14 0.156 10.788 4.245 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.045 12.327 2.426 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.205 12.162 4.163 1.00 0.00 H new ATOM 0 HG LEU A 14 3.752 10.692 3.399 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.041 8.336 3.734 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.446 9.450 4.988 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.346 8.878 3.712 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.528 9.075 1.503 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.908 9.735 1.177 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.343 10.775 1.010 1.00 0.00 H new ATOM 193 N PHE A 15 -0.282 13.506 2.419 1.00 0.00 N ATOM 194 CA PHE A 15 -0.874 14.859 2.288 1.00 0.00 C ATOM 195 C PHE A 15 -2.402 14.806 2.591 1.00 0.00 C ATOM 196 O PHE A 15 -2.879 15.552 3.424 1.00 0.00 O ATOM 197 CB PHE A 15 -0.440 15.270 0.844 1.00 0.00 C ATOM 198 CG PHE A 15 -1.356 16.223 0.076 1.00 0.00 C ATOM 199 CD1 PHE A 15 -2.363 15.663 -0.682 1.00 0.00 C ATOM 200 CD2 PHE A 15 -1.190 17.602 0.079 1.00 0.00 C ATOM 201 CE1 PHE A 15 -3.186 16.452 -1.429 1.00 0.00 C ATOM 202 CE2 PHE A 15 -2.033 18.392 -0.682 1.00 0.00 C ATOM 203 CZ PHE A 15 -3.030 17.814 -1.434 1.00 0.00 C ATOM 0 H PHE A 15 0.188 13.177 1.575 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.538 15.615 2.997 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.546 15.730 0.907 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.331 14.360 0.254 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.500 14.592 -0.684 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.408 18.054 0.671 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.968 16.000 -2.022 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.908 19.465 -0.686 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.688 18.432 -2.027 1.00 0.00 H new ATOM 213 N CYS A 16 -3.123 13.931 1.927 1.00 0.00 N ATOM 214 CA CYS A 16 -4.611 13.808 2.160 1.00 0.00 C ATOM 215 C CYS A 16 -4.958 13.666 3.640 1.00 0.00 C ATOM 216 O CYS A 16 -5.868 14.303 4.134 1.00 0.00 O ATOM 217 CB CYS A 16 -5.200 12.573 1.426 1.00 0.00 C ATOM 218 SG CYS A 16 -4.915 10.933 2.136 1.00 0.00 S ATOM 0 H CYS A 16 -2.747 13.290 1.228 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.043 14.729 1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.277 12.717 1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.802 12.569 0.411 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.718 10.880 2.640 1.00 0.00 H new ATOM 223 N SER A 17 -4.212 12.821 4.298 1.00 0.00 N ATOM 224 CA SER A 17 -4.442 12.581 5.746 1.00 0.00 C ATOM 225 C SER A 17 -4.397 13.902 6.522 1.00 0.00 C ATOM 226 O SER A 17 -5.258 14.190 7.332 1.00 0.00 O ATOM 227 CB SER A 17 -3.358 11.610 6.239 1.00 0.00 C ATOM 228 OG SER A 17 -3.738 11.292 7.573 1.00 0.00 O ATOM 0 H SER A 17 -3.448 12.284 3.889 1.00 0.00 H new ATOM 0 HA SER A 17 -5.428 12.147 5.910 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.314 10.717 5.616 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.370 12.070 6.207 1.00 0.00 H new ATOM 0 HG SER A 17 -3.088 10.668 7.959 1.00 0.00 H new ATOM 234 N GLU A 18 -3.373 14.653 6.219 1.00 0.00 N ATOM 235 CA GLU A 18 -3.149 15.978 6.865 1.00 0.00 C ATOM 236 C GLU A 18 -4.019 17.096 6.244 1.00 0.00 C ATOM 237 O GLU A 18 -3.935 18.241 6.643 1.00 0.00 O ATOM 238 CB GLU A 18 -1.658 16.278 6.712 1.00 0.00 C ATOM 239 CG GLU A 18 -1.249 17.479 7.600 1.00 0.00 C ATOM 240 CD GLU A 18 0.268 17.702 7.505 1.00 0.00 C ATOM 241 OE1 GLU A 18 0.691 18.069 6.422 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.919 17.494 8.516 1.00 0.00 O ATOM 0 H GLU A 18 -2.664 14.396 5.532 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.444 15.944 7.914 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -1.075 15.400 6.988 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.431 16.496 5.669 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.779 18.377 7.281 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.534 17.292 8.635 1.00 0.00 H new ATOM 249 N TYR A 19 -4.837 16.735 5.289 1.00 0.00 N ATOM 250 CA TYR A 19 -5.734 17.734 4.612 1.00 0.00 C ATOM 251 C TYR A 19 -7.187 17.624 5.045 1.00 0.00 C ATOM 252 O TYR A 19 -7.873 18.628 5.090 1.00 0.00 O ATOM 253 CB TYR A 19 -5.648 17.540 3.093 1.00 0.00 C ATOM 254 CG TYR A 19 -4.709 18.615 2.553 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.376 18.589 2.902 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.168 19.605 1.710 1.00 0.00 C ATOM 257 CE1 TYR A 19 -2.511 19.541 2.414 1.00 0.00 C ATOM 258 CE2 TYR A 19 -4.306 20.555 1.224 1.00 0.00 C ATOM 259 CZ TYR A 19 -2.969 20.534 1.569 1.00 0.00 C ATOM 260 OH TYR A 19 -2.101 21.490 1.078 1.00 0.00 O ATOM 0 H TYR A 19 -4.926 15.780 4.942 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.386 18.725 4.905 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.272 16.545 2.853 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.635 17.627 2.638 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.009 17.817 3.562 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.211 19.633 1.431 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.468 19.512 2.693 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.676 21.327 0.565 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.591 22.110 0.499 1.00 0.00 H new ATOM 270 N ARG A 20 -7.601 16.412 5.325 1.00 0.00 N ATOM 271 CA ARG A 20 -8.997 16.115 5.770 1.00 0.00 C ATOM 272 C ARG A 20 -9.746 17.346 6.326 1.00 0.00 C ATOM 273 O ARG A 20 -10.662 17.815 5.683 1.00 0.00 O ATOM 274 CB ARG A 20 -8.931 14.996 6.839 1.00 0.00 C ATOM 275 CG ARG A 20 -8.779 13.613 6.192 1.00 0.00 C ATOM 276 CD ARG A 20 -8.736 12.587 7.335 1.00 0.00 C ATOM 277 NE ARG A 20 -8.880 11.221 6.754 1.00 0.00 N ATOM 278 CZ ARG A 20 -9.929 10.505 7.062 1.00 0.00 C ATOM 279 NH1 ARG A 20 -10.151 10.199 8.312 1.00 0.00 N ATOM 280 NH2 ARG A 20 -10.725 10.122 6.102 1.00 0.00 N ATOM 0 H ARG A 20 -7.005 15.587 5.260 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.567 15.798 4.897 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.092 15.180 7.509 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.835 15.018 7.447 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.612 13.408 5.520 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.868 13.564 5.595 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.796 12.669 7.881 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.537 12.781 8.048 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.169 10.850 6.124 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.509 10.518 9.037 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.967 9.641 8.563 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.522 10.382 5.137 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.550 9.562 6.317 1.00 0.00 H new ATOM 294 N PRO A 21 -9.353 17.862 7.471 1.00 0.00 N ATOM 295 CA PRO A 21 -10.100 18.954 8.154 1.00 0.00 C ATOM 296 C PRO A 21 -10.121 20.247 7.313 1.00 0.00 C ATOM 297 O PRO A 21 -11.143 20.888 7.169 1.00 0.00 O ATOM 298 CB PRO A 21 -9.369 19.092 9.487 1.00 0.00 C ATOM 299 CG PRO A 21 -7.914 18.745 9.107 1.00 0.00 C ATOM 300 CD PRO A 21 -8.132 17.490 8.256 1.00 0.00 C ATOM 0 HA PRO A 21 -11.159 18.740 8.297 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.453 20.100 9.894 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.765 18.411 10.240 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.431 19.546 8.547 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.294 18.549 9.982 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.279 17.280 7.611 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.294 16.603 8.869 1.00 0.00 H new ATOM 308 N LYS A 22 -8.967 20.566 6.788 1.00 0.00 N ATOM 309 CA LYS A 22 -8.755 21.780 5.941 1.00 0.00 C ATOM 310 C LYS A 22 -9.702 21.915 4.737 1.00 0.00 C ATOM 311 O LYS A 22 -10.172 23.000 4.457 1.00 0.00 O ATOM 312 CB LYS A 22 -7.295 21.774 5.423 1.00 0.00 C ATOM 313 CG LYS A 22 -6.932 23.164 4.833 1.00 0.00 C ATOM 314 CD LYS A 22 -5.585 23.084 4.085 1.00 0.00 C ATOM 315 CE LYS A 22 -5.225 24.483 3.548 1.00 0.00 C ATOM 316 NZ LYS A 22 -4.006 24.412 2.694 1.00 0.00 N ATOM 0 H LYS A 22 -8.123 20.008 6.918 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.971 22.632 6.586 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.613 21.526 6.237 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.175 21.004 4.661 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.716 23.495 4.152 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.870 23.903 5.632 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.803 22.725 4.755 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.653 22.371 3.263 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.058 24.884 2.971 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.055 25.167 4.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.775 25.362 2.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.209 24.049 3.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.182 23.775 1.891 1.00 0.00 H new ATOM 330 N ILE A 23 -9.982 20.827 4.066 1.00 0.00 N ATOM 331 CA ILE A 23 -10.885 20.915 2.877 1.00 0.00 C ATOM 332 C ILE A 23 -12.308 20.693 3.309 1.00 0.00 C ATOM 333 O ILE A 23 -13.237 21.177 2.702 1.00 0.00 O ATOM 334 CB ILE A 23 -10.467 19.860 1.806 1.00 0.00 C ATOM 335 CG1 ILE A 23 -9.812 18.601 2.439 1.00 0.00 C ATOM 336 CG2 ILE A 23 -9.483 20.550 0.847 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.675 17.508 1.371 1.00 0.00 C ATOM 0 H ILE A 23 -9.631 19.895 4.284 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.801 21.907 2.432 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.355 19.508 1.280 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.833 18.852 2.846 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.419 18.240 3.269 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.166 19.843 0.080 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.972 21.402 0.375 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.612 20.895 1.405 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.216 16.624 1.812 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.661 17.250 0.985 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.050 17.872 0.555 1.00 0.00 H new ATOM 349 N LYS A 24 -12.419 19.953 4.365 1.00 0.00 N ATOM 350 CA LYS A 24 -13.731 19.623 4.961 1.00 0.00 C ATOM 351 C LYS A 24 -14.261 20.858 5.713 1.00 0.00 C ATOM 352 O LYS A 24 -15.421 20.929 6.070 1.00 0.00 O ATOM 353 CB LYS A 24 -13.469 18.459 5.867 1.00 0.00 C ATOM 354 CG LYS A 24 -14.800 17.993 6.525 1.00 0.00 C ATOM 355 CD LYS A 24 -14.738 16.523 6.981 1.00 0.00 C ATOM 356 CE LYS A 24 -13.643 16.281 8.030 1.00 0.00 C ATOM 357 NZ LYS A 24 -13.679 14.849 8.444 1.00 0.00 N ATOM 0 H LYS A 24 -11.623 19.548 4.858 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.494 19.359 4.228 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -13.026 17.639 5.302 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.751 18.740 6.637 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.022 18.629 7.382 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.618 18.118 5.815 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -15.704 16.233 7.394 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -14.556 15.885 6.116 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.665 16.530 7.618 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -13.799 16.927 8.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.940 14.675 9.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -14.610 14.629 8.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.511 14.244 7.615 1.00 0.00 H new ATOM 371 N GLY A 25 -13.368 21.793 5.913 1.00 0.00 N ATOM 372 CA GLY A 25 -13.699 23.062 6.625 1.00 0.00 C ATOM 373 C GLY A 25 -14.104 24.108 5.582 1.00 0.00 C ATOM 374 O GLY A 25 -15.030 24.869 5.790 1.00 0.00 O ATOM 0 H GLY A 25 -12.398 21.727 5.604 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.511 22.899 7.334 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.840 23.411 7.199 1.00 0.00 H new ATOM 378 N GLU A 26 -13.388 24.105 4.488 1.00 0.00 N ATOM 379 CA GLU A 26 -13.652 25.059 3.371 1.00 0.00 C ATOM 380 C GLU A 26 -14.845 24.627 2.508 1.00 0.00 C ATOM 381 O GLU A 26 -15.695 25.428 2.171 1.00 0.00 O ATOM 382 CB GLU A 26 -12.403 25.145 2.483 1.00 0.00 C ATOM 383 CG GLU A 26 -11.212 25.693 3.288 1.00 0.00 C ATOM 384 CD GLU A 26 -11.451 27.166 3.672 1.00 0.00 C ATOM 385 OE1 GLU A 26 -11.522 27.966 2.753 1.00 0.00 O ATOM 386 OE2 GLU A 26 -11.551 27.407 4.865 1.00 0.00 O ATOM 0 H GLU A 26 -12.612 23.465 4.319 1.00 0.00 H new ATOM 0 HA GLU A 26 -13.891 26.027 3.811 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.161 24.158 2.088 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -12.600 25.791 1.628 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -11.068 25.095 4.188 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -10.298 25.608 2.700 1.00 0.00 H new ATOM 393 N HIS A 27 -14.855 23.364 2.180 1.00 0.00 N ATOM 394 CA HIS A 27 -15.921 22.753 1.338 1.00 0.00 C ATOM 395 C HIS A 27 -16.525 21.535 2.067 1.00 0.00 C ATOM 396 O HIS A 27 -16.206 20.403 1.756 1.00 0.00 O ATOM 397 CB HIS A 27 -15.278 22.340 -0.003 1.00 0.00 C ATOM 398 CG HIS A 27 -14.393 23.486 -0.503 1.00 0.00 C ATOM 399 ND1 HIS A 27 -14.816 24.640 -0.902 1.00 0.00 N ATOM 400 CD2 HIS A 27 -13.018 23.556 -0.629 1.00 0.00 C ATOM 401 CE1 HIS A 27 -13.804 25.374 -1.247 1.00 0.00 C ATOM 402 NE2 HIS A 27 -12.668 24.739 -1.094 1.00 0.00 N ATOM 0 H HIS A 27 -14.136 22.704 2.475 1.00 0.00 H new ATOM 0 HA HIS A 27 -16.730 23.460 1.153 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -14.685 21.435 0.126 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -16.051 22.113 -0.737 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.332 22.759 -0.383 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.887 26.386 -1.616 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.728 25.082 -1.290 1.00 0.00 H new ATOM 410 N PRO A 28 -17.378 21.794 3.028 1.00 0.00 N ATOM 411 CA PRO A 28 -18.210 20.743 3.675 1.00 0.00 C ATOM 412 C PRO A 28 -19.394 20.337 2.768 1.00 0.00 C ATOM 413 O PRO A 28 -20.499 20.136 3.233 1.00 0.00 O ATOM 414 CB PRO A 28 -18.622 21.399 4.991 1.00 0.00 C ATOM 415 CG PRO A 28 -18.828 22.876 4.553 1.00 0.00 C ATOM 416 CD PRO A 28 -17.627 23.141 3.614 1.00 0.00 C ATOM 0 HA PRO A 28 -17.694 19.798 3.848 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -19.533 20.962 5.399 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -17.852 21.302 5.756 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -19.779 23.014 4.038 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -18.827 23.553 5.408 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -17.865 23.880 2.849 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -16.760 23.514 4.159 1.00 0.00 H new ATOM 424 N GLY A 29 -19.106 20.234 1.494 1.00 0.00 N ATOM 425 CA GLY A 29 -20.126 19.851 0.479 1.00 0.00 C ATOM 426 C GLY A 29 -19.530 18.912 -0.579 1.00 0.00 C ATOM 427 O GLY A 29 -20.054 18.817 -1.673 1.00 0.00 O ATOM 0 H GLY A 29 -18.177 20.406 1.108 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -20.967 19.362 0.971 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.516 20.747 -0.004 1.00 0.00 H new ATOM 431 N LEU A 30 -18.458 18.245 -0.224 1.00 0.00 N ATOM 432 CA LEU A 30 -17.771 17.294 -1.144 1.00 0.00 C ATOM 433 C LEU A 30 -18.118 15.845 -0.744 1.00 0.00 C ATOM 434 O LEU A 30 -18.614 15.592 0.337 1.00 0.00 O ATOM 435 CB LEU A 30 -16.236 17.489 -1.040 1.00 0.00 C ATOM 436 CG LEU A 30 -15.749 18.934 -1.291 1.00 0.00 C ATOM 437 CD1 LEU A 30 -14.200 18.948 -1.295 1.00 0.00 C ATOM 438 CD2 LEU A 30 -16.284 19.544 -2.601 1.00 0.00 C ATOM 0 H LEU A 30 -18.021 18.326 0.694 1.00 0.00 H new ATOM 0 HA LEU A 30 -18.100 17.484 -2.166 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -15.911 17.178 -0.047 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.750 16.827 -1.757 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.143 19.553 -0.485 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -13.846 19.964 -1.471 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -13.830 18.597 -0.331 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -13.832 18.293 -2.085 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -15.902 20.559 -2.712 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -15.956 18.938 -3.445 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -17.373 19.567 -2.573 1.00 0.00 H new ATOM 450 N SER A 31 -17.834 14.950 -1.653 1.00 0.00 N ATOM 451 CA SER A 31 -18.076 13.487 -1.482 1.00 0.00 C ATOM 452 C SER A 31 -16.707 12.819 -1.401 1.00 0.00 C ATOM 453 O SER A 31 -15.697 13.487 -1.420 1.00 0.00 O ATOM 454 CB SER A 31 -18.840 12.939 -2.701 1.00 0.00 C ATOM 455 OG SER A 31 -17.934 13.054 -3.793 1.00 0.00 O ATOM 0 H SER A 31 -17.422 15.189 -2.555 1.00 0.00 H new ATOM 0 HA SER A 31 -18.667 13.292 -0.587 1.00 0.00 H new ATOM 0 HB2 SER A 31 -19.139 11.902 -2.545 1.00 0.00 H new ATOM 0 HB3 SER A 31 -19.751 13.509 -2.884 1.00 0.00 H new ATOM 0 HG SER A 31 -18.047 13.928 -4.221 1.00 0.00 H new ATOM 461 N ILE A 32 -16.701 11.516 -1.324 1.00 0.00 N ATOM 462 CA ILE A 32 -15.411 10.764 -1.249 1.00 0.00 C ATOM 463 C ILE A 32 -14.767 10.693 -2.645 1.00 0.00 C ATOM 464 O ILE A 32 -13.717 10.116 -2.848 1.00 0.00 O ATOM 465 CB ILE A 32 -15.756 9.380 -0.686 1.00 0.00 C ATOM 466 CG1 ILE A 32 -14.501 8.493 -0.488 1.00 0.00 C ATOM 467 CG2 ILE A 32 -16.759 8.634 -1.605 1.00 0.00 C ATOM 468 CD1 ILE A 32 -13.446 9.189 0.399 1.00 0.00 C ATOM 0 H ILE A 32 -17.539 10.934 -1.310 1.00 0.00 H new ATOM 0 HA ILE A 32 -14.680 11.251 -0.604 1.00 0.00 H new ATOM 0 HB ILE A 32 -16.211 9.557 0.289 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -14.792 7.546 -0.033 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -14.064 8.259 -1.459 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -16.984 7.656 -1.180 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -17.678 9.214 -1.687 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -16.320 8.507 -2.595 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -12.581 8.536 0.515 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -13.136 10.123 -0.069 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -13.876 9.399 1.378 1.00 0.00 H new ATOM 480 N GLY A 33 -15.466 11.312 -3.552 1.00 0.00 N ATOM 481 CA GLY A 33 -15.054 11.393 -4.986 1.00 0.00 C ATOM 482 C GLY A 33 -14.633 12.825 -5.328 1.00 0.00 C ATOM 483 O GLY A 33 -14.034 13.060 -6.360 1.00 0.00 O ATOM 0 H GLY A 33 -16.346 11.787 -3.351 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -14.228 10.707 -5.175 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.879 11.084 -5.628 1.00 0.00 H new ATOM 487 N ASP A 34 -14.951 13.733 -4.439 1.00 0.00 N ATOM 488 CA ASP A 34 -14.615 15.175 -4.621 1.00 0.00 C ATOM 489 C ASP A 34 -13.438 15.458 -3.710 1.00 0.00 C ATOM 490 O ASP A 34 -12.447 16.014 -4.125 1.00 0.00 O ATOM 491 CB ASP A 34 -15.808 16.037 -4.210 1.00 0.00 C ATOM 492 CG ASP A 34 -17.019 15.847 -5.142 1.00 0.00 C ATOM 493 OD1 ASP A 34 -16.817 15.911 -6.344 1.00 0.00 O ATOM 494 OD2 ASP A 34 -18.091 15.653 -4.591 1.00 0.00 O ATOM 0 H ASP A 34 -15.444 13.526 -3.570 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.375 15.401 -5.660 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.097 15.789 -3.189 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.512 17.086 -4.212 1.00 0.00 H new ATOM 499 N VAL A 35 -13.577 15.059 -2.478 1.00 0.00 N ATOM 500 CA VAL A 35 -12.510 15.249 -1.455 1.00 0.00 C ATOM 501 C VAL A 35 -11.251 14.580 -1.999 1.00 0.00 C ATOM 502 O VAL A 35 -10.147 14.993 -1.724 1.00 0.00 O ATOM 503 CB VAL A 35 -12.964 14.573 -0.140 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.807 14.446 0.871 1.00 0.00 C ATOM 505 CG2 VAL A 35 -14.083 15.389 0.522 1.00 0.00 C ATOM 0 H VAL A 35 -14.414 14.594 -2.126 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.316 16.302 -1.253 1.00 0.00 H new ATOM 0 HB VAL A 35 -13.318 13.577 -0.406 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -12.169 13.966 1.780 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -11.009 13.844 0.437 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.424 15.438 1.112 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -14.392 14.900 1.446 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.719 16.392 0.746 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.934 15.455 -0.155 1.00 0.00 H new ATOM 515 N ALA A 36 -11.504 13.561 -2.773 1.00 0.00 N ATOM 516 CA ALA A 36 -10.444 12.751 -3.407 1.00 0.00 C ATOM 517 C ALA A 36 -9.941 13.299 -4.738 1.00 0.00 C ATOM 518 O ALA A 36 -8.745 13.342 -4.951 1.00 0.00 O ATOM 519 CB ALA A 36 -11.022 11.362 -3.577 1.00 0.00 C ATOM 0 H ALA A 36 -12.449 13.249 -2.997 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.561 12.762 -2.769 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.280 10.714 -4.044 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.294 10.959 -2.601 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.909 11.412 -4.209 1.00 0.00 H new ATOM 525 N LYS A 37 -10.831 13.711 -5.603 1.00 0.00 N ATOM 526 CA LYS A 37 -10.360 14.251 -6.913 1.00 0.00 C ATOM 527 C LYS A 37 -10.158 15.762 -6.893 1.00 0.00 C ATOM 528 O LYS A 37 -9.730 16.321 -7.881 1.00 0.00 O ATOM 529 CB LYS A 37 -11.379 13.897 -8.007 1.00 0.00 C ATOM 530 CG LYS A 37 -11.397 12.370 -8.217 1.00 0.00 C ATOM 531 CD LYS A 37 -12.382 12.035 -9.356 1.00 0.00 C ATOM 532 CE LYS A 37 -12.335 10.529 -9.667 1.00 0.00 C ATOM 533 NZ LYS A 37 -12.706 9.735 -8.462 1.00 0.00 N ATOM 0 H LYS A 37 -11.842 13.698 -5.465 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.392 13.794 -7.117 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.371 14.247 -7.722 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.118 14.400 -8.938 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.398 12.012 -8.465 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.698 11.866 -7.298 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.393 12.324 -9.070 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.127 12.607 -10.248 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.017 10.299 -10.485 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.335 10.251 -9.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.884 8.748 -8.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.928 9.767 -7.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.565 10.135 -8.034 1.00 0.00 H new ATOM 547 N LYS A 38 -10.431 16.389 -5.778 1.00 0.00 N ATOM 548 CA LYS A 38 -10.265 17.861 -5.695 1.00 0.00 C ATOM 549 C LYS A 38 -8.952 17.913 -4.998 1.00 0.00 C ATOM 550 O LYS A 38 -8.058 18.614 -5.425 1.00 0.00 O ATOM 551 CB LYS A 38 -11.371 18.507 -4.834 1.00 0.00 C ATOM 552 CG LYS A 38 -11.196 20.045 -4.794 1.00 0.00 C ATOM 553 CD LYS A 38 -11.214 20.712 -6.206 1.00 0.00 C ATOM 554 CE LYS A 38 -12.543 20.466 -6.960 1.00 0.00 C ATOM 555 NZ LYS A 38 -12.656 19.062 -7.452 1.00 0.00 N ATOM 0 H LYS A 38 -10.762 15.940 -4.924 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.318 18.389 -6.647 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.350 18.257 -5.242 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.334 18.104 -3.822 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -11.991 20.477 -4.187 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.253 20.283 -4.301 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.053 21.785 -6.100 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -10.386 20.323 -6.799 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -13.381 20.687 -6.299 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.613 21.152 -7.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.283 19.034 -8.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -11.714 18.711 -7.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.050 18.461 -6.700 1.00 0.00 H new ATOM 569 N LEU A 39 -8.868 17.151 -3.937 1.00 0.00 N ATOM 570 CA LEU A 39 -7.592 17.144 -3.205 1.00 0.00 C ATOM 571 C LEU A 39 -6.565 16.597 -4.246 1.00 0.00 C ATOM 572 O LEU A 39 -5.473 17.117 -4.359 1.00 0.00 O ATOM 573 CB LEU A 39 -7.744 16.226 -1.992 1.00 0.00 C ATOM 574 CG LEU A 39 -6.425 16.218 -1.284 1.00 0.00 C ATOM 575 CD1 LEU A 39 -6.199 17.465 -0.415 1.00 0.00 C ATOM 576 CD2 LEU A 39 -6.211 14.949 -0.477 1.00 0.00 C ATOM 0 H LEU A 39 -9.608 16.556 -3.564 1.00 0.00 H new ATOM 0 HA LEU A 39 -7.275 18.115 -2.824 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -8.534 16.585 -1.333 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.022 15.219 -2.303 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.674 16.241 -2.074 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.226 17.398 0.071 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -6.231 18.356 -1.042 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -6.980 17.526 0.343 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.241 14.992 0.017 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.997 14.858 0.273 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.242 14.086 -1.142 1.00 0.00 H new ATOM 588 N GLY A 40 -6.943 15.569 -4.976 1.00 0.00 N ATOM 589 CA GLY A 40 -6.035 14.968 -6.011 1.00 0.00 C ATOM 590 C GLY A 40 -5.462 16.065 -6.891 1.00 0.00 C ATOM 591 O GLY A 40 -4.265 16.142 -7.099 1.00 0.00 O ATOM 0 H GLY A 40 -7.853 15.116 -4.897 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.228 14.420 -5.526 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.586 14.251 -6.620 1.00 0.00 H new ATOM 595 N GLU A 41 -6.342 16.899 -7.383 1.00 0.00 N ATOM 596 CA GLU A 41 -5.865 18.010 -8.259 1.00 0.00 C ATOM 597 C GLU A 41 -4.811 18.849 -7.520 1.00 0.00 C ATOM 598 O GLU A 41 -3.682 18.954 -7.951 1.00 0.00 O ATOM 599 CB GLU A 41 -7.029 18.900 -8.618 1.00 0.00 C ATOM 600 CG GLU A 41 -7.991 18.210 -9.600 1.00 0.00 C ATOM 601 CD GLU A 41 -9.251 19.087 -9.766 1.00 0.00 C ATOM 602 OE1 GLU A 41 -9.095 20.163 -10.321 1.00 0.00 O ATOM 603 OE2 GLU A 41 -10.298 18.642 -9.328 1.00 0.00 O ATOM 0 H GLU A 41 -7.348 16.862 -7.221 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.425 17.584 -9.161 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.569 19.176 -7.712 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.658 19.824 -9.061 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -7.504 18.063 -10.564 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -8.265 17.223 -9.228 1.00 0.00 H new ATOM 610 N MET A 42 -5.246 19.408 -6.418 1.00 0.00 N ATOM 611 CA MET A 42 -4.398 20.272 -5.536 1.00 0.00 C ATOM 612 C MET A 42 -2.994 19.702 -5.397 1.00 0.00 C ATOM 613 O MET A 42 -2.015 20.388 -5.591 1.00 0.00 O ATOM 614 CB MET A 42 -5.029 20.346 -4.179 1.00 0.00 C ATOM 615 CG MET A 42 -6.434 20.977 -4.244 1.00 0.00 C ATOM 616 SD MET A 42 -6.584 22.756 -4.546 1.00 0.00 S ATOM 617 CE MET A 42 -7.899 22.684 -5.788 1.00 0.00 C ATOM 0 H MET A 42 -6.201 19.294 -6.078 1.00 0.00 H new ATOM 0 HA MET A 42 -4.327 21.263 -5.984 1.00 0.00 H new ATOM 0 HB2 MET A 42 -5.098 19.345 -3.753 1.00 0.00 H new ATOM 0 HB3 MET A 42 -4.396 20.933 -3.513 1.00 0.00 H new ATOM 0 HG2 MET A 42 -6.990 20.462 -5.028 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.936 20.760 -3.301 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.147 23.694 -6.114 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.560 22.099 -6.643 1.00 0.00 H new ATOM 0 HE3 MET A 42 -8.783 22.215 -5.355 1.00 0.00 H new ATOM 627 N TRP A 43 -2.976 18.443 -5.041 1.00 0.00 N ATOM 628 CA TRP A 43 -1.717 17.678 -4.855 1.00 0.00 C ATOM 629 C TRP A 43 -0.849 17.847 -6.079 1.00 0.00 C ATOM 630 O TRP A 43 0.290 18.256 -5.982 1.00 0.00 O ATOM 631 CB TRP A 43 -2.081 16.212 -4.647 1.00 0.00 C ATOM 632 CG TRP A 43 -0.831 15.358 -4.804 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.560 14.587 -5.884 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.175 15.265 -3.924 1.00 0.00 C ATOM 635 NE1 TRP A 43 0.613 14.075 -5.583 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.148 14.416 -4.423 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.339 15.862 -2.682 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.293 14.157 -3.683 1.00 0.00 C ATOM 639 CZ3 TRP A 43 1.481 15.604 -1.936 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.462 14.751 -2.435 1.00 0.00 C ATOM 0 H TRP A 43 -3.820 17.898 -4.866 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.163 18.040 -3.989 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.511 16.069 -3.656 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.837 15.907 -5.370 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.158 14.432 -6.770 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.092 13.439 -6.220 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.420 16.526 -2.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.052 13.496 -4.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.609 16.065 -0.968 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.351 14.551 -1.856 1.00 0.00 H new ATOM 651 N ASN A 44 -1.460 17.532 -7.192 1.00 0.00 N ATOM 652 CA ASN A 44 -0.743 17.633 -8.491 1.00 0.00 C ATOM 653 C ASN A 44 -0.171 19.050 -8.688 1.00 0.00 C ATOM 654 O ASN A 44 0.732 19.245 -9.476 1.00 0.00 O ATOM 655 CB ASN A 44 -1.779 17.163 -9.585 1.00 0.00 C ATOM 656 CG ASN A 44 -2.091 18.162 -10.703 1.00 0.00 C ATOM 657 OD1 ASN A 44 -3.306 18.631 -10.786 1.00 0.00 O flip ATOM 658 ND2 ASN A 44 -1.246 18.516 -11.502 1.00 0.00 N flip ATOM 0 H ASN A 44 -2.426 17.209 -7.254 1.00 0.00 H new ATOM 0 HA ASN A 44 0.139 16.996 -8.551 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -1.402 16.247 -10.041 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.713 16.909 -9.084 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -0.297 18.149 -11.436 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.486 19.180 -12.238 1.00 0.00 H new ATOM 665 N ASN A 45 -0.726 19.989 -7.958 1.00 0.00 N ATOM 666 CA ASN A 45 -0.279 21.423 -8.021 1.00 0.00 C ATOM 667 C ASN A 45 0.073 21.983 -6.612 1.00 0.00 C ATOM 668 O ASN A 45 -0.112 23.163 -6.378 1.00 0.00 O ATOM 669 CB ASN A 45 -1.419 22.278 -8.626 1.00 0.00 C ATOM 670 CG ASN A 45 -2.164 21.479 -9.692 1.00 0.00 C ATOM 671 OD1 ASN A 45 -1.649 21.181 -10.754 1.00 0.00 O ATOM 672 ND2 ASN A 45 -3.385 21.117 -9.410 1.00 0.00 N ATOM 0 H ASN A 45 -1.490 19.819 -7.304 1.00 0.00 H new ATOM 0 HA ASN A 45 0.618 21.469 -8.639 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -2.110 22.585 -7.841 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.009 23.188 -9.063 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -3.925 20.575 -10.085 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.800 21.376 -8.515 1.00 0.00 H new ATOM 679 N THR A 46 0.575 21.167 -5.707 1.00 0.00 N ATOM 680 CA THR A 46 0.910 21.699 -4.339 1.00 0.00 C ATOM 681 C THR A 46 2.103 22.648 -4.487 1.00 0.00 C ATOM 682 O THR A 46 2.066 23.775 -4.031 1.00 0.00 O ATOM 683 CB THR A 46 1.228 20.484 -3.368 1.00 0.00 C ATOM 684 OG1 THR A 46 1.547 21.102 -2.128 1.00 0.00 O ATOM 685 CG2 THR A 46 2.490 19.654 -3.688 1.00 0.00 C ATOM 0 H THR A 46 0.764 20.175 -5.851 1.00 0.00 H new ATOM 0 HA THR A 46 0.075 22.249 -3.905 1.00 0.00 H new ATOM 0 HB THR A 46 0.373 19.811 -3.422 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.757 20.413 -1.464 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.596 18.856 -2.953 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.398 19.221 -4.684 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.368 20.299 -3.653 1.00 0.00 H new ATOM 693 N ALA A 47 3.116 22.137 -5.128 1.00 0.00 N ATOM 694 CA ALA A 47 4.369 22.893 -5.388 1.00 0.00 C ATOM 695 C ALA A 47 5.249 22.001 -6.251 1.00 0.00 C ATOM 696 O ALA A 47 5.743 22.421 -7.278 1.00 0.00 O ATOM 697 CB ALA A 47 5.111 23.201 -4.081 1.00 0.00 C ATOM 0 H ALA A 47 3.124 21.186 -5.497 1.00 0.00 H new ATOM 0 HA ALA A 47 4.137 23.840 -5.875 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.023 23.755 -4.302 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.472 23.800 -3.432 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.366 22.268 -3.579 1.00 0.00 H new ATOM 703 N ALA A 48 5.381 20.798 -5.740 1.00 0.00 N ATOM 704 CA ALA A 48 6.178 19.660 -6.311 1.00 0.00 C ATOM 705 C ALA A 48 7.419 19.600 -5.404 1.00 0.00 C ATOM 706 O ALA A 48 8.069 18.584 -5.263 1.00 0.00 O ATOM 707 CB ALA A 48 6.632 19.910 -7.768 1.00 0.00 C ATOM 0 H ALA A 48 4.922 20.541 -4.866 1.00 0.00 H new ATOM 0 HA ALA A 48 5.586 18.745 -6.340 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.203 19.052 -8.123 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.757 20.052 -8.402 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.256 20.803 -7.806 1.00 0.00 H new ATOM 713 N ASP A 49 7.679 20.741 -4.810 1.00 0.00 N ATOM 714 CA ASP A 49 8.816 20.960 -3.878 1.00 0.00 C ATOM 715 C ASP A 49 8.300 20.697 -2.448 1.00 0.00 C ATOM 716 O ASP A 49 9.065 20.596 -1.510 1.00 0.00 O ATOM 717 CB ASP A 49 9.286 22.421 -4.023 1.00 0.00 C ATOM 718 CG ASP A 49 9.623 22.754 -5.495 1.00 0.00 C ATOM 719 OD1 ASP A 49 8.693 22.781 -6.290 1.00 0.00 O ATOM 720 OD2 ASP A 49 10.797 22.966 -5.747 1.00 0.00 O ATOM 0 H ASP A 49 7.108 21.575 -4.949 1.00 0.00 H new ATOM 0 HA ASP A 49 9.653 20.296 -4.095 1.00 0.00 H new ATOM 0 HB2 ASP A 49 8.508 23.094 -3.664 1.00 0.00 H new ATOM 0 HB3 ASP A 49 10.164 22.587 -3.399 1.00 0.00 H new ATOM 725 N ASP A 50 6.996 20.593 -2.360 1.00 0.00 N ATOM 726 CA ASP A 50 6.272 20.337 -1.079 1.00 0.00 C ATOM 727 C ASP A 50 5.708 18.909 -1.110 1.00 0.00 C ATOM 728 O ASP A 50 5.101 18.459 -0.158 1.00 0.00 O ATOM 729 CB ASP A 50 5.153 21.382 -0.949 1.00 0.00 C ATOM 730 CG ASP A 50 5.799 22.715 -0.519 1.00 0.00 C ATOM 731 OD1 ASP A 50 6.268 23.419 -1.398 1.00 0.00 O ATOM 732 OD2 ASP A 50 5.796 22.953 0.678 1.00 0.00 O ATOM 0 H ASP A 50 6.377 20.680 -3.166 1.00 0.00 H new ATOM 0 HA ASP A 50 6.935 20.422 -0.218 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.629 21.500 -1.897 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.414 21.061 -0.214 1.00 0.00 H new ATOM 737 N LYS A 51 5.940 18.244 -2.218 1.00 0.00 N ATOM 738 CA LYS A 51 5.464 16.839 -2.390 1.00 0.00 C ATOM 739 C LYS A 51 6.661 16.067 -1.881 1.00 0.00 C ATOM 740 O LYS A 51 6.503 15.211 -1.045 1.00 0.00 O ATOM 741 CB LYS A 51 5.275 16.397 -3.845 1.00 0.00 C ATOM 742 CG LYS A 51 4.106 17.078 -4.523 1.00 0.00 C ATOM 743 CD LYS A 51 4.015 16.489 -5.937 1.00 0.00 C ATOM 744 CE LYS A 51 2.859 17.125 -6.700 1.00 0.00 C ATOM 745 NZ LYS A 51 2.908 16.736 -8.138 1.00 0.00 N ATOM 0 H LYS A 51 6.446 18.623 -3.019 1.00 0.00 H new ATOM 0 HA LYS A 51 4.499 16.700 -1.903 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.186 16.609 -4.405 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.127 15.318 -3.875 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.183 16.904 -3.971 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.256 18.157 -4.562 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.950 16.660 -6.471 1.00 0.00 H new ATOM 0 HD3 LYS A 51 3.873 15.410 -5.881 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.911 16.811 -6.264 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.908 18.210 -6.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.273 17.351 -8.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.880 16.839 -8.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.605 15.746 -8.240 1.00 0.00 H new ATOM 759 N GLN A 52 7.805 16.411 -2.427 1.00 0.00 N ATOM 760 CA GLN A 52 9.119 15.790 -2.076 1.00 0.00 C ATOM 761 C GLN A 52 9.134 15.098 -0.693 1.00 0.00 C ATOM 762 O GLN A 52 9.384 13.914 -0.658 1.00 0.00 O ATOM 763 CB GLN A 52 10.197 16.919 -2.168 1.00 0.00 C ATOM 764 CG GLN A 52 11.516 16.365 -2.751 1.00 0.00 C ATOM 765 CD GLN A 52 11.351 15.931 -4.226 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.203 16.075 -4.838 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 12.284 15.451 -4.841 1.00 0.00 N flip ATOM 0 H GLN A 52 7.880 17.137 -3.140 1.00 0.00 H new ATOM 0 HA GLN A 52 9.329 14.983 -2.778 1.00 0.00 H new ATOM 0 HB2 GLN A 52 9.829 17.731 -2.795 1.00 0.00 H new ATOM 0 HB3 GLN A 52 10.378 17.338 -1.178 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.293 17.126 -2.680 1.00 0.00 H new ATOM 0 HG3 GLN A 52 11.848 15.514 -2.156 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.188 15.330 -4.384 1.00 0.00 H new ATOM 0 HE22 GLN A 52 12.163 15.170 -5.814 1.00 0.00 H new ATOM 776 N PRO A 53 8.867 15.791 0.398 1.00 0.00 N ATOM 777 CA PRO A 53 8.770 15.171 1.758 1.00 0.00 C ATOM 778 C PRO A 53 7.889 13.908 1.821 1.00 0.00 C ATOM 779 O PRO A 53 8.292 12.867 2.305 1.00 0.00 O ATOM 780 CB PRO A 53 8.246 16.310 2.650 1.00 0.00 C ATOM 781 CG PRO A 53 7.592 17.287 1.641 1.00 0.00 C ATOM 782 CD PRO A 53 8.593 17.255 0.482 1.00 0.00 C ATOM 0 HA PRO A 53 9.737 14.789 2.086 1.00 0.00 H new ATOM 0 HB2 PRO A 53 7.525 15.947 3.382 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.052 16.788 3.206 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.600 16.955 1.334 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.479 18.288 2.056 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.170 17.651 -0.441 1.00 0.00 H new ATOM 0 HD3 PRO A 53 9.492 17.833 0.695 1.00 0.00 H new ATOM 790 N TYR A 54 6.701 14.070 1.307 1.00 0.00 N ATOM 791 CA TYR A 54 5.685 12.970 1.276 1.00 0.00 C ATOM 792 C TYR A 54 6.125 11.914 0.261 1.00 0.00 C ATOM 793 O TYR A 54 6.163 10.732 0.545 1.00 0.00 O ATOM 794 CB TYR A 54 4.324 13.568 0.874 1.00 0.00 C ATOM 795 CG TYR A 54 3.881 14.635 1.893 1.00 0.00 C ATOM 796 CD1 TYR A 54 3.747 14.329 3.235 1.00 0.00 C ATOM 797 CD2 TYR A 54 3.602 15.919 1.474 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.346 15.288 4.138 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.200 16.879 2.377 1.00 0.00 C ATOM 800 CZ TYR A 54 3.070 16.571 3.714 1.00 0.00 C ATOM 801 OH TYR A 54 2.668 17.539 4.612 1.00 0.00 O ATOM 0 H TYR A 54 6.380 14.945 0.894 1.00 0.00 H new ATOM 0 HA TYR A 54 5.596 12.501 2.256 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.394 14.012 -0.119 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.575 12.778 0.817 1.00 0.00 H new ATOM 0 HD1 TYR A 54 3.959 13.327 3.578 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.699 16.174 0.429 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.247 15.034 5.183 1.00 0.00 H new ATOM 0 HE2 TYR A 54 2.985 17.880 2.034 1.00 0.00 H new ATOM 0 HH TYR A 54 1.833 17.259 5.043 1.00 0.00 H new ATOM 811 N GLU A 55 6.436 12.390 -0.911 1.00 0.00 N ATOM 812 CA GLU A 55 6.892 11.502 -2.018 1.00 0.00 C ATOM 813 C GLU A 55 8.015 10.553 -1.563 1.00 0.00 C ATOM 814 O GLU A 55 7.913 9.352 -1.704 1.00 0.00 O ATOM 815 CB GLU A 55 7.347 12.420 -3.167 1.00 0.00 C ATOM 816 CG GLU A 55 6.386 12.243 -4.361 1.00 0.00 C ATOM 817 CD GLU A 55 6.826 13.139 -5.533 1.00 0.00 C ATOM 818 OE1 GLU A 55 7.926 12.916 -6.011 1.00 0.00 O ATOM 819 OE2 GLU A 55 6.039 13.999 -5.888 1.00 0.00 O ATOM 0 H GLU A 55 6.393 13.380 -1.154 1.00 0.00 H new ATOM 0 HA GLU A 55 6.081 10.853 -2.347 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.353 13.459 -2.839 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.366 12.174 -3.464 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.373 11.200 -4.676 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.370 12.497 -4.060 1.00 0.00 H new ATOM 826 N LYS A 56 9.062 11.130 -1.034 1.00 0.00 N ATOM 827 CA LYS A 56 10.241 10.363 -0.531 1.00 0.00 C ATOM 828 C LYS A 56 9.781 9.223 0.393 1.00 0.00 C ATOM 829 O LYS A 56 10.374 8.161 0.413 1.00 0.00 O ATOM 830 CB LYS A 56 11.166 11.361 0.215 1.00 0.00 C ATOM 831 CG LYS A 56 11.890 12.274 -0.821 1.00 0.00 C ATOM 832 CD LYS A 56 13.121 11.544 -1.429 1.00 0.00 C ATOM 833 CE LYS A 56 14.376 11.825 -0.575 1.00 0.00 C ATOM 834 NZ LYS A 56 14.781 13.252 -0.742 1.00 0.00 N ATOM 0 H LYS A 56 9.151 12.140 -0.926 1.00 0.00 H new ATOM 0 HA LYS A 56 10.786 9.903 -1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 56 10.581 11.969 0.905 1.00 0.00 H new ATOM 0 HB3 LYS A 56 11.899 10.818 0.811 1.00 0.00 H new ATOM 0 HG2 LYS A 56 11.197 12.553 -1.615 1.00 0.00 H new ATOM 0 HG3 LYS A 56 12.210 13.198 -0.339 1.00 0.00 H new ATOM 0 HD2 LYS A 56 12.933 10.471 -1.472 1.00 0.00 H new ATOM 0 HD3 LYS A 56 13.285 11.881 -2.453 1.00 0.00 H new ATOM 0 HE2 LYS A 56 14.170 11.615 0.474 1.00 0.00 H new ATOM 0 HE3 LYS A 56 15.190 11.167 -0.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 15.801 13.347 -0.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 14.571 13.561 -1.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 14.253 13.844 -0.069 1.00 0.00 H new ATOM 848 N LYS A 57 8.719 9.479 1.119 1.00 0.00 N ATOM 849 CA LYS A 57 8.177 8.446 2.059 1.00 0.00 C ATOM 850 C LYS A 57 7.595 7.328 1.189 1.00 0.00 C ATOM 851 O LYS A 57 8.007 6.189 1.288 1.00 0.00 O ATOM 852 CB LYS A 57 7.066 9.069 2.938 1.00 0.00 C ATOM 853 CG LYS A 57 6.753 8.143 4.149 1.00 0.00 C ATOM 854 CD LYS A 57 7.275 8.778 5.464 1.00 0.00 C ATOM 855 CE LYS A 57 8.808 8.962 5.431 1.00 0.00 C ATOM 856 NZ LYS A 57 9.261 9.672 6.662 1.00 0.00 N ATOM 0 H LYS A 57 8.204 10.359 1.101 1.00 0.00 H new ATOM 0 HA LYS A 57 8.954 8.064 2.721 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.381 10.050 3.293 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.165 9.220 2.344 1.00 0.00 H new ATOM 0 HG2 LYS A 57 5.678 7.977 4.220 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.217 7.168 3.999 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.794 9.744 5.619 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.001 8.146 6.309 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.298 7.991 5.360 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.096 9.530 4.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.294 9.792 6.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 8.805 10.605 6.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.001 9.114 7.500 1.00 0.00 H new ATOM 870 N ALA A 58 6.649 7.706 0.363 1.00 0.00 N ATOM 871 CA ALA A 58 5.977 6.738 -0.565 1.00 0.00 C ATOM 872 C ALA A 58 7.023 5.792 -1.181 1.00 0.00 C ATOM 873 O ALA A 58 6.894 4.587 -1.110 1.00 0.00 O ATOM 874 CB ALA A 58 5.256 7.518 -1.678 1.00 0.00 C ATOM 0 H ALA A 58 6.307 8.664 0.291 1.00 0.00 H new ATOM 0 HA ALA A 58 5.251 6.146 -0.009 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.766 6.818 -2.355 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.509 8.177 -1.235 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.981 8.113 -2.234 1.00 0.00 H new ATOM 880 N ALA A 59 8.027 6.397 -1.770 1.00 0.00 N ATOM 881 CA ALA A 59 9.144 5.640 -2.420 1.00 0.00 C ATOM 882 C ALA A 59 9.688 4.574 -1.447 1.00 0.00 C ATOM 883 O ALA A 59 9.648 3.397 -1.737 1.00 0.00 O ATOM 884 CB ALA A 59 10.257 6.636 -2.804 1.00 0.00 C ATOM 0 H ALA A 59 8.121 7.411 -1.828 1.00 0.00 H new ATOM 0 HA ALA A 59 8.783 5.135 -3.316 1.00 0.00 H new ATOM 0 HB1 ALA A 59 11.078 6.099 -3.279 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.859 7.377 -3.497 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.622 7.137 -1.908 1.00 0.00 H new ATOM 890 N LYS A 60 10.184 5.038 -0.323 1.00 0.00 N ATOM 891 CA LYS A 60 10.754 4.161 0.743 1.00 0.00 C ATOM 892 C LYS A 60 9.868 2.924 0.932 1.00 0.00 C ATOM 893 O LYS A 60 10.343 1.806 0.935 1.00 0.00 O ATOM 894 CB LYS A 60 10.843 4.986 2.048 1.00 0.00 C ATOM 895 CG LYS A 60 11.825 4.313 3.033 1.00 0.00 C ATOM 896 CD LYS A 60 11.900 5.151 4.332 1.00 0.00 C ATOM 897 CE LYS A 60 13.027 4.620 5.238 1.00 0.00 C ATOM 898 NZ LYS A 60 14.349 4.817 4.574 1.00 0.00 N ATOM 0 H LYS A 60 10.216 6.032 -0.096 1.00 0.00 H new ATOM 0 HA LYS A 60 11.749 3.815 0.464 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.176 6.000 1.825 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.856 5.068 2.504 1.00 0.00 H new ATOM 0 HG2 LYS A 60 11.494 3.299 3.259 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.814 4.232 2.581 1.00 0.00 H new ATOM 0 HD2 LYS A 60 12.081 6.198 4.089 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.947 5.106 4.859 1.00 0.00 H new ATOM 0 HE2 LYS A 60 13.011 5.140 6.196 1.00 0.00 H new ATOM 0 HE3 LYS A 60 12.869 3.562 5.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 15.102 4.817 5.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 14.516 4.045 3.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 14.352 5.727 4.070 1.00 0.00 H new ATOM 912 N LEU A 61 8.587 3.159 1.082 1.00 0.00 N ATOM 913 CA LEU A 61 7.651 2.006 1.270 1.00 0.00 C ATOM 914 C LEU A 61 7.643 1.141 0.009 1.00 0.00 C ATOM 915 O LEU A 61 7.943 -0.026 0.120 1.00 0.00 O ATOM 916 CB LEU A 61 6.262 2.577 1.594 1.00 0.00 C ATOM 917 CG LEU A 61 6.419 3.594 2.766 1.00 0.00 C ATOM 918 CD1 LEU A 61 5.046 4.048 3.231 1.00 0.00 C ATOM 919 CD2 LEU A 61 7.249 3.004 3.948 1.00 0.00 C ATOM 0 H LEU A 61 8.154 4.083 1.083 1.00 0.00 H new ATOM 0 HA LEU A 61 7.967 1.365 2.093 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.838 3.068 0.718 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.577 1.777 1.873 1.00 0.00 H new ATOM 0 HG LEU A 61 6.976 4.456 2.398 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.156 4.759 4.050 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.521 4.526 2.404 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.474 3.185 3.573 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.332 3.747 4.741 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.750 2.115 4.335 1.00 0.00 H new ATOM 0 HD23 LEU A 61 8.245 2.737 3.595 1.00 0.00 H new ATOM 931 N LYS A 62 7.301 1.689 -1.134 1.00 0.00 N ATOM 932 CA LYS A 62 7.287 0.899 -2.426 1.00 0.00 C ATOM 933 C LYS A 62 8.479 -0.093 -2.440 1.00 0.00 C ATOM 934 O LYS A 62 8.344 -1.271 -2.707 1.00 0.00 O ATOM 935 CB LYS A 62 7.400 1.895 -3.620 1.00 0.00 C ATOM 936 CG LYS A 62 7.540 1.142 -4.974 1.00 0.00 C ATOM 937 CD LYS A 62 7.694 2.180 -6.109 1.00 0.00 C ATOM 938 CE LYS A 62 7.942 1.476 -7.457 1.00 0.00 C ATOM 939 NZ LYS A 62 8.038 2.495 -8.544 1.00 0.00 N ATOM 0 H LYS A 62 7.025 2.666 -1.236 1.00 0.00 H new ATOM 0 HA LYS A 62 6.360 0.331 -2.511 1.00 0.00 H new ATOM 0 HB2 LYS A 62 6.518 2.535 -3.647 1.00 0.00 H new ATOM 0 HB3 LYS A 62 8.262 2.546 -3.473 1.00 0.00 H new ATOM 0 HG2 LYS A 62 8.405 0.479 -4.949 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.664 0.517 -5.150 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.795 2.793 -6.173 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.523 2.851 -5.885 1.00 0.00 H new ATOM 0 HE2 LYS A 62 8.861 0.892 -7.410 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.132 0.779 -7.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 8.205 2.018 -9.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.150 3.034 -8.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 8.826 3.144 -8.343 1.00 0.00 H new