USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 408 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 33 HIS : no HE2:sc= 0.565 K(o=1.3,f=-6.1) USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -0.503 USER MOD Set 1.3: A 49 SER OG : rot 138:sc= 1.25 USER MOD Single : A 4 LYS NZ :NH3+ 153:sc= 0.967 (180deg=-0.578!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0621 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00594) USER MOD Single : A 26 THR OG1 : rot -36:sc= 0.236 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0179 USER MOD Single : A 32 MET CE :methyl -172:sc= -0.29 (180deg=-0.559) USER MOD Single : A 34 GLN : amide:sc= -0.0972 X(o=-0.097,f=-0.2) USER MOD Single : A 47 GLN : amide:sc= -0.065 X(o=-0.065,f=-0.23) USER MOD Single : A 50 ASN : amide:sc=-0.00594 K(o=-0.0059,f=-0.51) USER MOD Single : A 52 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0223) USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 2 -5.480 7.338 11.128 1.00 0.00 N ATOM 19 CA GLY A 2 -5.051 5.959 11.020 1.00 0.00 C ATOM 20 C GLY A 2 -3.703 5.877 10.351 1.00 0.00 C ATOM 21 O GLY A 2 -2.769 6.574 10.750 1.00 0.00 O ATOM 0 HA2 GLY A 2 -5.000 5.509 12.012 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -5.783 5.388 10.448 1.00 0.00 H new ATOM 25 N LEU A 3 -3.594 5.038 9.335 1.00 0.00 N ATOM 26 CA LEU A 3 -2.398 4.996 8.514 1.00 0.00 C ATOM 27 C LEU A 3 -2.277 6.293 7.725 1.00 0.00 C ATOM 28 O LEU A 3 -3.121 6.599 6.879 1.00 0.00 O ATOM 29 CB LEU A 3 -2.430 3.796 7.565 1.00 0.00 C ATOM 30 CG LEU A 3 -2.342 2.428 8.241 1.00 0.00 C ATOM 31 CD1 LEU A 3 -2.445 1.319 7.206 1.00 0.00 C ATOM 32 CD2 LEU A 3 -1.042 2.305 9.027 1.00 0.00 C ATOM 0 H LEU A 3 -4.320 4.377 9.060 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.530 4.887 9.164 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.351 3.837 6.984 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.604 3.889 6.860 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.175 2.331 8.937 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.381 0.351 7.703 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.399 1.396 6.684 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.630 1.414 6.489 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.995 1.325 9.502 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.195 2.421 8.350 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.004 3.081 9.792 1.00 0.00 H new ATOM 43 N LYS A 4 -1.252 7.066 8.037 1.00 0.00 N ATOM 44 CA LYS A 4 -1.024 8.340 7.381 1.00 0.00 C ATOM 45 C LYS A 4 -0.101 8.136 6.191 1.00 0.00 C ATOM 46 O LYS A 4 0.599 7.129 6.112 1.00 0.00 O ATOM 47 CB LYS A 4 -0.402 9.332 8.367 1.00 0.00 C ATOM 48 CG LYS A 4 -1.226 9.524 9.629 1.00 0.00 C ATOM 49 CD LYS A 4 -2.613 10.063 9.316 1.00 0.00 C ATOM 50 CE LYS A 4 -2.676 11.582 9.418 1.00 0.00 C ATOM 51 NZ LYS A 4 -1.832 12.262 8.397 1.00 0.00 N ATOM 0 H LYS A 4 -0.559 6.830 8.747 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.975 8.744 7.033 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.594 8.984 8.641 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.278 10.295 7.872 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.315 8.573 10.154 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.711 10.212 10.299 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.902 9.756 8.311 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.335 9.624 10.004 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.710 11.907 9.304 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.354 11.889 10.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.226 13.202 8.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.863 12.365 8.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.817 11.695 7.525 1.00 0.00 H new ATOM 61 N TRP A 5 -0.089 9.094 5.274 1.00 0.00 N ATOM 62 CA TRP A 5 0.742 8.996 4.074 1.00 0.00 C ATOM 63 C TRP A 5 2.232 9.032 4.403 1.00 0.00 C ATOM 64 O TRP A 5 3.073 8.751 3.550 1.00 0.00 O ATOM 65 CB TRP A 5 0.406 10.116 3.094 1.00 0.00 C ATOM 66 CG TRP A 5 -0.898 9.925 2.378 1.00 0.00 C ATOM 67 CD1 TRP A 5 -1.821 10.887 2.097 1.00 0.00 C ATOM 68 CD2 TRP A 5 -1.422 8.698 1.845 1.00 0.00 C ATOM 69 NE1 TRP A 5 -2.877 10.340 1.412 1.00 0.00 N ATOM 70 CE2 TRP A 5 -2.658 8.998 1.247 1.00 0.00 C ATOM 71 CE3 TRP A 5 -0.966 7.377 1.812 1.00 0.00 C ATOM 72 CZ2 TRP A 5 -3.438 8.027 0.621 1.00 0.00 C ATOM 73 CZ3 TRP A 5 -1.741 6.417 1.194 1.00 0.00 C ATOM 74 CH2 TRP A 5 -2.965 6.745 0.604 1.00 0.00 C ATOM 0 H TRP A 5 -0.643 9.948 5.335 1.00 0.00 H new ATOM 0 HA TRP A 5 0.522 8.032 3.614 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.378 11.062 3.634 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.206 10.193 2.358 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -1.734 11.928 2.373 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.694 10.851 1.079 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.021 7.112 2.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.384 8.279 0.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.396 5.394 1.166 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.547 5.971 0.126 1.00 0.00 H new ATOM 84 N THR A 6 2.550 9.390 5.636 1.00 0.00 N ATOM 85 CA THR A 6 3.923 9.394 6.104 1.00 0.00 C ATOM 86 C THR A 6 4.326 8.018 6.617 1.00 0.00 C ATOM 87 O THR A 6 5.512 7.710 6.744 1.00 0.00 O ATOM 88 CB THR A 6 4.107 10.436 7.215 1.00 0.00 C ATOM 89 OG1 THR A 6 2.923 10.499 8.029 1.00 0.00 O ATOM 90 CG2 THR A 6 4.402 11.801 6.620 1.00 0.00 C ATOM 0 H THR A 6 1.868 9.684 6.335 1.00 0.00 H new ATOM 0 HA THR A 6 4.564 9.653 5.262 1.00 0.00 H new ATOM 0 HB THR A 6 4.952 10.138 7.836 1.00 0.00 H new ATOM 0 HG1 THR A 6 3.048 11.165 8.737 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.530 12.528 7.422 1.00 0.00 H new ATOM 0 HG22 THR A 6 5.316 11.750 6.028 1.00 0.00 H new ATOM 0 HG23 THR A 6 3.573 12.107 5.982 1.00 0.00 H new ATOM 98 N ASP A 7 3.331 7.179 6.883 1.00 0.00 N ATOM 99 CA ASP A 7 3.569 5.840 7.401 1.00 0.00 C ATOM 100 C ASP A 7 3.727 4.860 6.246 1.00 0.00 C ATOM 101 O ASP A 7 3.128 3.785 6.248 1.00 0.00 O ATOM 102 CB ASP A 7 2.412 5.384 8.300 1.00 0.00 C ATOM 103 CG ASP A 7 2.112 6.344 9.432 1.00 0.00 C ATOM 104 OD1 ASP A 7 3.057 6.826 10.090 1.00 0.00 O ATOM 105 OD2 ASP A 7 0.917 6.625 9.671 1.00 0.00 O ATOM 0 H ASP A 7 2.346 7.406 6.747 1.00 0.00 H new ATOM 0 HA ASP A 7 4.483 5.863 7.995 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.516 5.261 7.691 1.00 0.00 H new ATOM 0 HB3 ASP A 7 2.650 4.406 8.717 1.00 0.00 H new ATOM 109 N SER A 8 4.539 5.242 5.268 1.00 0.00 N ATOM 110 CA SER A 8 4.720 4.456 4.050 1.00 0.00 C ATOM 111 C SER A 8 5.064 2.993 4.345 1.00 0.00 C ATOM 112 O SER A 8 4.564 2.087 3.677 1.00 0.00 O ATOM 113 CB SER A 8 5.793 5.094 3.174 1.00 0.00 C ATOM 114 OG SER A 8 7.001 5.298 3.894 1.00 0.00 O ATOM 0 H SER A 8 5.089 6.101 5.294 1.00 0.00 H new ATOM 0 HA SER A 8 3.770 4.455 3.516 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.986 4.457 2.311 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.431 6.048 2.791 1.00 0.00 H new ATOM 0 HG SER A 8 7.668 5.707 3.304 1.00 0.00 H new ATOM 119 N ARG A 9 5.893 2.761 5.359 1.00 0.00 N ATOM 120 CA ARG A 9 6.270 1.402 5.730 1.00 0.00 C ATOM 121 C ARG A 9 5.100 0.687 6.392 1.00 0.00 C ATOM 122 O ARG A 9 4.756 -0.429 6.017 1.00 0.00 O ATOM 123 CB ARG A 9 7.478 1.398 6.670 1.00 0.00 C ATOM 124 CG ARG A 9 7.741 0.035 7.295 1.00 0.00 C ATOM 125 CD ARG A 9 8.925 0.061 8.245 1.00 0.00 C ATOM 126 NE ARG A 9 8.973 -1.138 9.081 1.00 0.00 N ATOM 127 CZ ARG A 9 10.038 -1.933 9.195 1.00 0.00 C ATOM 128 NH1 ARG A 9 11.148 -1.669 8.520 1.00 0.00 N ATOM 129 NH2 ARG A 9 9.986 -2.996 9.982 1.00 0.00 N ATOM 0 H ARG A 9 6.313 3.491 5.934 1.00 0.00 H new ATOM 0 HA ARG A 9 6.543 0.874 4.817 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.362 1.715 6.117 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.318 2.130 7.462 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.852 -0.294 7.833 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.925 -0.695 6.507 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.849 0.143 7.673 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.863 0.945 8.880 1.00 0.00 H new ATOM 0 HE ARG A 9 8.137 -1.382 9.612 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.191 -0.854 7.909 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.959 -2.281 8.612 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.133 -3.206 10.500 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.799 -3.605 10.071 1.00 0.00 H new ATOM 140 N GLU A 10 4.477 1.351 7.356 1.00 0.00 N ATOM 141 CA GLU A 10 3.376 0.765 8.112 1.00 0.00 C ATOM 142 C GLU A 10 2.183 0.470 7.201 1.00 0.00 C ATOM 143 O GLU A 10 1.372 -0.414 7.486 1.00 0.00 O ATOM 144 CB GLU A 10 2.984 1.704 9.253 1.00 0.00 C ATOM 145 CG GLU A 10 4.106 1.899 10.260 1.00 0.00 C ATOM 146 CD GLU A 10 3.843 3.005 11.259 1.00 0.00 C ATOM 147 OE1 GLU A 10 3.157 2.753 12.272 1.00 0.00 O ATOM 148 OE2 GLU A 10 4.344 4.127 11.051 1.00 0.00 O ATOM 0 H GLU A 10 4.717 2.302 7.635 1.00 0.00 H new ATOM 0 HA GLU A 10 3.701 -0.185 8.536 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.698 2.672 8.841 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.108 1.304 9.763 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.265 0.965 10.799 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.029 2.118 9.724 1.00 0.00 H new ATOM 153 N ILE A 11 2.087 1.208 6.103 1.00 0.00 N ATOM 154 CA ILE A 11 1.073 0.937 5.096 1.00 0.00 C ATOM 155 C ILE A 11 1.492 -0.251 4.237 1.00 0.00 C ATOM 156 O ILE A 11 0.683 -1.131 3.937 1.00 0.00 O ATOM 157 CB ILE A 11 0.816 2.161 4.192 1.00 0.00 C ATOM 158 CG1 ILE A 11 0.328 3.344 5.030 1.00 0.00 C ATOM 159 CG2 ILE A 11 -0.201 1.817 3.116 1.00 0.00 C ATOM 160 CD1 ILE A 11 0.073 4.599 4.225 1.00 0.00 C ATOM 0 H ILE A 11 2.698 1.996 5.888 1.00 0.00 H new ATOM 0 HA ILE A 11 0.146 0.707 5.622 1.00 0.00 H new ATOM 0 HB ILE A 11 1.751 2.441 3.707 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.591 3.059 5.543 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.068 3.562 5.800 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.373 2.689 2.486 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.178 0.997 2.506 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.139 1.517 3.584 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.270 5.393 4.888 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.995 4.910 3.734 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.690 4.400 3.472 1.00 0.00 H new ATOM 171 N GLY A 12 2.765 -0.278 3.857 1.00 0.00 N ATOM 172 CA GLY A 12 3.295 -1.398 3.102 1.00 0.00 C ATOM 173 C GLY A 12 3.163 -2.703 3.861 1.00 0.00 C ATOM 174 O GLY A 12 2.793 -3.730 3.286 1.00 0.00 O ATOM 0 H GLY A 12 3.441 0.458 4.059 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.769 -1.476 2.151 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.345 -1.216 2.872 1.00 0.00 H new ATOM 178 N GLU A 13 3.454 -2.652 5.157 1.00 0.00 N ATOM 179 CA GLU A 13 3.299 -3.806 6.035 1.00 0.00 C ATOM 180 C GLU A 13 1.857 -4.302 6.028 1.00 0.00 C ATOM 181 O GLU A 13 1.608 -5.506 5.982 1.00 0.00 O ATOM 182 CB GLU A 13 3.712 -3.450 7.464 1.00 0.00 C ATOM 183 CG GLU A 13 5.187 -3.116 7.618 1.00 0.00 C ATOM 184 CD GLU A 13 5.582 -2.894 9.063 1.00 0.00 C ATOM 185 OE1 GLU A 13 5.677 -3.889 9.815 1.00 0.00 O ATOM 186 OE2 GLU A 13 5.789 -1.731 9.467 1.00 0.00 O ATOM 0 H GLU A 13 3.802 -1.815 5.626 1.00 0.00 H new ATOM 0 HA GLU A 13 3.946 -4.600 5.663 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.120 -2.599 7.800 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.469 -4.286 8.120 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.785 -3.926 7.201 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.416 -2.221 7.040 1.00 0.00 H new ATOM 191 N ALA A 14 0.912 -3.364 6.066 1.00 0.00 N ATOM 192 CA ALA A 14 -0.509 -3.698 6.033 1.00 0.00 C ATOM 193 C ALA A 14 -0.844 -4.502 4.789 1.00 0.00 C ATOM 194 O ALA A 14 -1.539 -5.513 4.854 1.00 0.00 O ATOM 195 CB ALA A 14 -1.358 -2.435 6.069 1.00 0.00 C ATOM 0 H ALA A 14 1.107 -2.364 6.120 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.731 -4.301 6.914 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.414 -2.705 6.044 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.147 -1.881 6.984 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.122 -1.813 5.205 1.00 0.00 H new ATOM 201 N LEU A 15 -0.326 -4.047 3.659 1.00 0.00 N ATOM 202 CA LEU A 15 -0.583 -4.683 2.379 1.00 0.00 C ATOM 203 C LEU A 15 -0.008 -6.096 2.351 1.00 0.00 C ATOM 204 O LEU A 15 -0.688 -7.045 1.962 1.00 0.00 O ATOM 205 CB LEU A 15 0.020 -3.851 1.250 1.00 0.00 C ATOM 206 CG LEU A 15 -0.427 -2.389 1.197 1.00 0.00 C ATOM 207 CD1 LEU A 15 0.169 -1.702 -0.015 1.00 0.00 C ATOM 208 CD2 LEU A 15 -1.946 -2.288 1.190 1.00 0.00 C ATOM 0 H LEU A 15 0.282 -3.230 3.604 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.662 -4.748 2.239 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.106 -3.877 1.343 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.230 -4.324 0.300 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.064 -1.882 2.091 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.157 -0.662 -0.041 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.257 -1.740 0.044 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.163 -2.209 -0.921 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.241 -1.239 1.152 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.341 -2.808 0.317 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.345 -2.745 2.096 1.00 0.00 H new ATOM 219 N TYR A 16 1.242 -6.226 2.776 1.00 0.00 N ATOM 220 CA TYR A 16 1.918 -7.519 2.799 1.00 0.00 C ATOM 221 C TYR A 16 1.217 -8.491 3.745 1.00 0.00 C ATOM 222 O TYR A 16 1.007 -9.656 3.410 1.00 0.00 O ATOM 223 CB TYR A 16 3.384 -7.343 3.215 1.00 0.00 C ATOM 224 CG TYR A 16 4.119 -8.649 3.429 1.00 0.00 C ATOM 225 CD1 TYR A 16 4.259 -9.570 2.397 1.00 0.00 C ATOM 226 CD2 TYR A 16 4.662 -8.964 4.669 1.00 0.00 C ATOM 227 CE1 TYR A 16 4.922 -10.765 2.595 1.00 0.00 C ATOM 228 CE2 TYR A 16 5.325 -10.158 4.874 1.00 0.00 C ATOM 229 CZ TYR A 16 5.453 -11.054 3.835 1.00 0.00 C ATOM 230 OH TYR A 16 6.107 -12.248 4.038 1.00 0.00 O ATOM 0 H TYR A 16 1.811 -5.449 3.111 1.00 0.00 H new ATOM 0 HA TYR A 16 1.880 -7.938 1.793 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.903 -6.766 2.449 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.423 -6.760 4.135 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.843 -9.347 1.426 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.564 -8.264 5.485 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.024 -11.470 1.783 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.741 -10.388 5.844 1.00 0.00 H new ATOM 0 HH TYR A 16 6.422 -12.295 4.965 1.00 0.00 H new ATOM 239 N ASP A 17 0.853 -8.000 4.921 1.00 0.00 N ATOM 240 CA ASP A 17 0.206 -8.831 5.930 1.00 0.00 C ATOM 241 C ASP A 17 -1.193 -9.248 5.493 1.00 0.00 C ATOM 242 O ASP A 17 -1.600 -10.395 5.692 1.00 0.00 O ATOM 243 CB ASP A 17 0.131 -8.090 7.268 1.00 0.00 C ATOM 244 CG ASP A 17 -0.539 -8.913 8.349 1.00 0.00 C ATOM 245 OD1 ASP A 17 0.076 -9.890 8.825 1.00 0.00 O ATOM 246 OD2 ASP A 17 -1.688 -8.592 8.724 1.00 0.00 O ATOM 0 H ASP A 17 0.994 -7.030 5.201 1.00 0.00 H new ATOM 0 HA ASP A 17 0.810 -9.730 6.051 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.138 -7.824 7.590 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.417 -7.158 7.133 1.00 0.00 H new ATOM 250 N ALA A 18 -1.929 -8.318 4.895 1.00 0.00 N ATOM 251 CA ALA A 18 -3.299 -8.583 4.475 1.00 0.00 C ATOM 252 C ALA A 18 -3.347 -9.456 3.228 1.00 0.00 C ATOM 253 O ALA A 18 -4.239 -10.294 3.085 1.00 0.00 O ATOM 254 CB ALA A 18 -4.044 -7.279 4.231 1.00 0.00 C ATOM 0 H ALA A 18 -1.600 -7.375 4.690 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.789 -9.127 5.283 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.065 -7.496 3.918 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.063 -6.693 5.150 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.538 -6.712 3.450 1.00 0.00 H new ATOM 260 N TYR A 19 -2.387 -9.271 2.330 1.00 0.00 N ATOM 261 CA TYR A 19 -2.356 -10.038 1.091 1.00 0.00 C ATOM 262 C TYR A 19 -1.021 -10.763 0.919 1.00 0.00 C ATOM 263 O TYR A 19 -0.212 -10.383 0.076 1.00 0.00 O ATOM 264 CB TYR A 19 -2.599 -9.124 -0.117 1.00 0.00 C ATOM 265 CG TYR A 19 -3.887 -8.331 -0.052 1.00 0.00 C ATOM 266 CD1 TYR A 19 -5.112 -8.932 -0.314 1.00 0.00 C ATOM 267 CD2 TYR A 19 -3.876 -6.978 0.270 1.00 0.00 C ATOM 268 CE1 TYR A 19 -6.288 -8.209 -0.256 1.00 0.00 C ATOM 269 CE2 TYR A 19 -5.048 -6.251 0.330 1.00 0.00 C ATOM 270 CZ TYR A 19 -6.250 -6.870 0.067 1.00 0.00 C ATOM 271 OH TYR A 19 -7.418 -6.147 0.127 1.00 0.00 O ATOM 0 H TYR A 19 -1.625 -8.601 2.435 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.151 -10.781 1.148 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.763 -8.430 -0.206 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.606 -9.732 -1.022 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.146 -9.981 -0.567 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.936 -6.488 0.476 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.232 -8.691 -0.463 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.023 -5.201 0.582 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.216 -5.219 0.369 1.00 0.00 H new ATOM 280 N PRO A 20 -0.770 -11.825 1.704 1.00 0.00 N ATOM 281 CA PRO A 20 0.445 -12.630 1.559 1.00 0.00 C ATOM 282 C PRO A 20 0.335 -13.587 0.378 1.00 0.00 C ATOM 283 O PRO A 20 1.320 -14.189 -0.059 1.00 0.00 O ATOM 284 CB PRO A 20 0.511 -13.401 2.876 1.00 0.00 C ATOM 285 CG PRO A 20 -0.911 -13.539 3.304 1.00 0.00 C ATOM 286 CD PRO A 20 -1.631 -12.317 2.797 1.00 0.00 C ATOM 0 HA PRO A 20 1.333 -12.027 1.366 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.981 -14.375 2.742 1.00 0.00 H new ATOM 0 HB3 PRO A 20 1.099 -12.864 3.621 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.353 -14.447 2.894 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.984 -13.610 4.389 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.631 -12.562 2.438 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.748 -11.569 3.581 1.00 0.00 H new ATOM 291 N ASP A 21 -0.884 -13.715 -0.131 1.00 0.00 N ATOM 292 CA ASP A 21 -1.170 -14.579 -1.266 1.00 0.00 C ATOM 293 C ASP A 21 -1.025 -13.823 -2.577 1.00 0.00 C ATOM 294 O ASP A 21 -1.103 -14.413 -3.655 1.00 0.00 O ATOM 295 CB ASP A 21 -2.591 -15.140 -1.166 1.00 0.00 C ATOM 296 CG ASP A 21 -2.763 -16.109 -0.016 1.00 0.00 C ATOM 297 OD1 ASP A 21 -3.065 -15.660 1.108 1.00 0.00 O ATOM 298 OD2 ASP A 21 -2.601 -17.329 -0.234 1.00 0.00 O ATOM 0 H ASP A 21 -1.700 -13.223 0.232 1.00 0.00 H new ATOM 0 HA ASP A 21 -0.451 -15.398 -1.247 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -3.294 -14.315 -1.048 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.844 -15.643 -2.099 1.00 0.00 H new ATOM 302 N LEU A 22 -0.810 -12.522 -2.485 1.00 0.00 N ATOM 303 CA LEU A 22 -0.777 -11.676 -3.665 1.00 0.00 C ATOM 304 C LEU A 22 0.610 -11.079 -3.852 1.00 0.00 C ATOM 305 O LEU A 22 1.188 -10.528 -2.917 1.00 0.00 O ATOM 306 CB LEU A 22 -1.822 -10.565 -3.534 1.00 0.00 C ATOM 307 CG LEU A 22 -2.651 -10.283 -4.790 1.00 0.00 C ATOM 308 CD1 LEU A 22 -3.746 -9.274 -4.486 1.00 0.00 C ATOM 309 CD2 LEU A 22 -1.771 -9.777 -5.920 1.00 0.00 C ATOM 0 H LEU A 22 -0.656 -12.029 -1.606 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.010 -12.281 -4.541 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.502 -10.825 -2.723 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.314 -9.646 -3.242 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.112 -11.218 -5.108 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.327 -9.084 -5.389 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.401 -9.671 -3.710 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.297 -8.343 -4.141 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.384 -9.584 -6.800 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.278 -8.855 -5.612 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.018 -10.528 -6.159 1.00 0.00 H new ATOM 320 N ASP A 23 1.143 -11.200 -5.061 1.00 0.00 N ATOM 321 CA ASP A 23 2.452 -10.645 -5.381 1.00 0.00 C ATOM 322 C ASP A 23 2.332 -9.180 -5.765 1.00 0.00 C ATOM 323 O ASP A 23 1.609 -8.836 -6.702 1.00 0.00 O ATOM 324 CB ASP A 23 3.115 -11.414 -6.529 1.00 0.00 C ATOM 325 CG ASP A 23 3.540 -12.814 -6.140 1.00 0.00 C ATOM 326 OD1 ASP A 23 4.652 -12.974 -5.590 1.00 0.00 O ATOM 327 OD2 ASP A 23 2.769 -13.764 -6.392 1.00 0.00 O ATOM 0 H ASP A 23 0.688 -11.679 -5.838 1.00 0.00 H new ATOM 0 HA ASP A 23 3.073 -10.738 -4.490 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.421 -11.471 -7.368 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.987 -10.859 -6.874 1.00 0.00 H new ATOM 331 N PRO A 24 3.057 -8.298 -5.061 1.00 0.00 N ATOM 332 CA PRO A 24 3.075 -6.860 -5.356 1.00 0.00 C ATOM 333 C PRO A 24 3.681 -6.567 -6.724 1.00 0.00 C ATOM 334 O PRO A 24 3.607 -5.444 -7.224 1.00 0.00 O ATOM 335 CB PRO A 24 3.958 -6.272 -4.254 1.00 0.00 C ATOM 336 CG PRO A 24 4.784 -7.416 -3.775 1.00 0.00 C ATOM 337 CD PRO A 24 3.916 -8.630 -3.911 1.00 0.00 C ATOM 0 HA PRO A 24 2.070 -6.439 -5.381 1.00 0.00 H new ATOM 0 HB2 PRO A 24 4.584 -5.466 -4.637 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.357 -5.853 -3.447 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.693 -7.517 -4.367 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.092 -7.270 -2.740 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.505 -9.529 -4.094 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.331 -8.810 -3.009 1.00 0.00 H new ATOM 342 N LYS A 25 4.286 -7.588 -7.317 1.00 0.00 N ATOM 343 CA LYS A 25 4.891 -7.474 -8.634 1.00 0.00 C ATOM 344 C LYS A 25 3.838 -7.088 -9.674 1.00 0.00 C ATOM 345 O LYS A 25 4.044 -6.190 -10.490 1.00 0.00 O ATOM 346 CB LYS A 25 5.545 -8.804 -9.027 1.00 0.00 C ATOM 347 CG LYS A 25 6.455 -9.391 -7.958 1.00 0.00 C ATOM 348 CD LYS A 25 7.053 -10.714 -8.410 1.00 0.00 C ATOM 349 CE LYS A 25 7.745 -11.452 -7.273 1.00 0.00 C ATOM 350 NZ LYS A 25 8.872 -10.678 -6.691 1.00 0.00 N ATOM 0 H LYS A 25 4.370 -8.515 -6.899 1.00 0.00 H new ATOM 0 HA LYS A 25 5.653 -6.695 -8.600 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.762 -9.526 -9.259 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.123 -8.656 -9.939 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.255 -8.686 -7.731 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.890 -9.540 -7.038 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.265 -11.344 -8.823 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.769 -10.532 -9.211 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.018 -11.671 -6.491 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.117 -12.409 -7.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.330 -11.239 -5.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.565 -10.461 -7.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.511 -9.791 -6.285 1.00 0.00 H new ATOM 360 N THR A 26 2.695 -7.759 -9.619 1.00 0.00 N ATOM 361 CA THR A 26 1.636 -7.546 -10.593 1.00 0.00 C ATOM 362 C THR A 26 0.670 -6.448 -10.129 1.00 0.00 C ATOM 363 O THR A 26 -0.227 -6.040 -10.868 1.00 0.00 O ATOM 364 CB THR A 26 0.862 -8.860 -10.860 1.00 0.00 C ATOM 365 OG1 THR A 26 -0.027 -8.708 -11.974 1.00 0.00 O ATOM 366 CG2 THR A 26 0.067 -9.291 -9.634 1.00 0.00 C ATOM 0 H THR A 26 2.478 -8.457 -8.907 1.00 0.00 H new ATOM 0 HA THR A 26 2.103 -7.221 -11.523 1.00 0.00 H new ATOM 0 HB THR A 26 1.598 -9.630 -11.089 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.399 -7.801 -11.975 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.466 -10.217 -9.853 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.747 -9.453 -8.798 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.650 -8.513 -9.373 1.00 0.00 H new ATOM 374 N VAL A 27 0.869 -5.964 -8.909 1.00 0.00 N ATOM 375 CA VAL A 27 0.002 -4.934 -8.352 1.00 0.00 C ATOM 376 C VAL A 27 0.417 -3.557 -8.853 1.00 0.00 C ATOM 377 O VAL A 27 1.541 -3.108 -8.615 1.00 0.00 O ATOM 378 CB VAL A 27 0.021 -4.939 -6.807 1.00 0.00 C ATOM 379 CG1 VAL A 27 -0.886 -3.849 -6.251 1.00 0.00 C ATOM 380 CG2 VAL A 27 -0.392 -6.301 -6.269 1.00 0.00 C ATOM 0 H VAL A 27 1.620 -6.267 -8.289 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.012 -5.158 -8.685 1.00 0.00 H new ATOM 0 HB VAL A 27 1.041 -4.735 -6.481 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.857 -3.872 -5.162 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.543 -2.876 -6.603 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.908 -4.018 -6.590 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.372 -6.283 -5.179 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.400 -6.536 -6.610 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.300 -7.061 -6.632 1.00 0.00 H new ATOM 390 N ARG A 28 -0.489 -2.893 -9.556 1.00 0.00 N ATOM 391 CA ARG A 28 -0.235 -1.548 -10.045 1.00 0.00 C ATOM 392 C ARG A 28 -0.583 -0.529 -8.966 1.00 0.00 C ATOM 393 O ARG A 28 -1.251 -0.870 -7.985 1.00 0.00 O ATOM 394 CB ARG A 28 -1.067 -1.266 -11.297 1.00 0.00 C ATOM 395 CG ARG A 28 -0.879 -2.285 -12.410 1.00 0.00 C ATOM 396 CD ARG A 28 -1.975 -2.158 -13.456 1.00 0.00 C ATOM 397 NE ARG A 28 -3.302 -2.286 -12.854 1.00 0.00 N ATOM 398 CZ ARG A 28 -4.440 -1.930 -13.449 1.00 0.00 C ATOM 399 NH1 ARG A 28 -4.428 -1.465 -14.692 1.00 0.00 N ATOM 400 NH2 ARG A 28 -5.588 -2.043 -12.795 1.00 0.00 N ATOM 0 H ARG A 28 -1.407 -3.265 -9.800 1.00 0.00 H new ATOM 0 HA ARG A 28 0.822 -1.467 -10.297 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.121 -1.236 -11.021 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.809 -0.277 -11.677 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.094 -2.141 -12.879 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.886 -3.291 -11.991 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.892 -1.194 -13.957 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.844 -2.926 -14.218 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.360 -2.675 -11.913 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.545 -1.379 -15.196 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.301 -1.194 -15.143 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.598 -2.401 -11.840 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.461 -1.772 -13.247 1.00 0.00 H new ATOM 411 N PHE A 29 -0.158 0.717 -9.143 1.00 0.00 N ATOM 412 CA PHE A 29 -0.493 1.767 -8.189 1.00 0.00 C ATOM 413 C PHE A 29 -2.003 1.943 -8.118 1.00 0.00 C ATOM 414 O PHE A 29 -2.570 2.132 -7.039 1.00 0.00 O ATOM 415 CB PHE A 29 0.182 3.089 -8.566 1.00 0.00 C ATOM 416 CG PHE A 29 1.681 3.050 -8.453 1.00 0.00 C ATOM 417 CD1 PHE A 29 2.288 2.928 -7.214 1.00 0.00 C ATOM 418 CD2 PHE A 29 2.479 3.141 -9.581 1.00 0.00 C ATOM 419 CE1 PHE A 29 3.664 2.895 -7.102 1.00 0.00 C ATOM 420 CE2 PHE A 29 3.857 3.108 -9.474 1.00 0.00 C ATOM 421 CZ PHE A 29 4.450 2.985 -8.233 1.00 0.00 C ATOM 0 H PHE A 29 0.414 1.023 -9.930 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.123 1.470 -7.208 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.091 3.348 -9.589 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.203 3.881 -7.923 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.678 2.858 -6.325 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.020 3.239 -10.554 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.125 2.799 -6.130 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.469 3.178 -10.361 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.526 2.959 -8.148 1.00 0.00 H new ATOM 430 N THR A 30 -2.644 1.838 -9.276 1.00 0.00 N ATOM 431 CA THR A 30 -4.092 1.947 -9.383 1.00 0.00 C ATOM 432 C THR A 30 -4.792 0.910 -8.499 1.00 0.00 C ATOM 433 O THR A 30 -5.761 1.223 -7.804 1.00 0.00 O ATOM 434 CB THR A 30 -4.530 1.744 -10.845 1.00 0.00 C ATOM 435 OG1 THR A 30 -3.660 2.481 -11.716 1.00 0.00 O ATOM 436 CG2 THR A 30 -5.966 2.197 -11.057 1.00 0.00 C ATOM 0 H THR A 30 -2.174 1.675 -10.166 1.00 0.00 H new ATOM 0 HA THR A 30 -4.377 2.943 -9.046 1.00 0.00 H new ATOM 0 HB THR A 30 -4.470 0.680 -11.074 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.940 2.349 -12.646 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.247 2.041 -12.099 1.00 0.00 H new ATOM 0 HG22 THR A 30 -6.629 1.619 -10.412 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.054 3.255 -10.812 1.00 0.00 H new ATOM 444 N ASP A 31 -4.277 -0.317 -8.515 1.00 0.00 N ATOM 445 CA ASP A 31 -4.882 -1.413 -7.760 1.00 0.00 C ATOM 446 C ASP A 31 -4.606 -1.246 -6.278 1.00 0.00 C ATOM 447 O ASP A 31 -5.497 -1.402 -5.446 1.00 0.00 O ATOM 448 CB ASP A 31 -4.338 -2.770 -8.215 1.00 0.00 C ATOM 449 CG ASP A 31 -4.438 -2.982 -9.708 1.00 0.00 C ATOM 450 OD1 ASP A 31 -5.558 -2.923 -10.256 1.00 0.00 O ATOM 451 OD2 ASP A 31 -3.391 -3.202 -10.346 1.00 0.00 O ATOM 0 H ASP A 31 -3.443 -0.578 -9.042 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.956 -1.383 -7.945 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.295 -2.856 -7.912 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.885 -3.563 -7.705 1.00 0.00 H new ATOM 455 N MET A 32 -3.361 -0.921 -5.959 1.00 0.00 N ATOM 456 CA MET A 32 -2.948 -0.750 -4.575 1.00 0.00 C ATOM 457 C MET A 32 -3.733 0.384 -3.927 1.00 0.00 C ATOM 458 O MET A 32 -4.223 0.250 -2.809 1.00 0.00 O ATOM 459 CB MET A 32 -1.439 -0.484 -4.497 1.00 0.00 C ATOM 460 CG MET A 32 -0.854 -0.671 -3.106 1.00 0.00 C ATOM 461 SD MET A 32 -1.243 0.677 -1.971 1.00 0.00 S ATOM 462 CE MET A 32 -0.170 1.957 -2.598 1.00 0.00 C ATOM 0 H MET A 32 -2.619 -0.770 -6.642 1.00 0.00 H new ATOM 0 HA MET A 32 -3.160 -1.669 -4.029 1.00 0.00 H new ATOM 0 HB2 MET A 32 -0.926 -1.151 -5.190 1.00 0.00 H new ATOM 0 HB3 MET A 32 -1.241 0.535 -4.830 1.00 0.00 H new ATOM 0 HG2 MET A 32 -1.226 -1.606 -2.687 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.229 -0.766 -3.186 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.186 2.810 -1.919 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.847 1.573 -2.675 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.515 2.271 -3.583 1.00 0.00 H new ATOM 470 N HIS A 33 -3.883 1.487 -4.652 1.00 0.00 N ATOM 471 CA HIS A 33 -4.616 2.642 -4.147 1.00 0.00 C ATOM 472 C HIS A 33 -6.072 2.280 -3.871 1.00 0.00 C ATOM 473 O HIS A 33 -6.690 2.814 -2.954 1.00 0.00 O ATOM 474 CB HIS A 33 -4.545 3.805 -5.145 1.00 0.00 C ATOM 475 CG HIS A 33 -5.164 5.067 -4.629 1.00 0.00 C ATOM 476 ND1 HIS A 33 -6.159 5.754 -5.286 1.00 0.00 N ATOM 477 CD2 HIS A 33 -4.913 5.767 -3.502 1.00 0.00 C ATOM 478 CE1 HIS A 33 -6.493 6.818 -4.582 1.00 0.00 C ATOM 479 NE2 HIS A 33 -5.750 6.852 -3.496 1.00 0.00 N ATOM 0 H HIS A 33 -3.506 1.606 -5.592 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.151 2.953 -3.211 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.502 3.996 -5.396 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.046 3.514 -6.068 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -6.573 5.483 -6.178 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.186 5.517 -2.744 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.249 7.540 -4.851 1.00 0.00 H new ATOM 487 N GLN A 34 -6.602 1.357 -4.659 1.00 0.00 N ATOM 488 CA GLN A 34 -7.983 0.917 -4.506 1.00 0.00 C ATOM 489 C GLN A 34 -8.147 0.194 -3.175 1.00 0.00 C ATOM 490 O GLN A 34 -9.088 0.446 -2.425 1.00 0.00 O ATOM 491 CB GLN A 34 -8.353 -0.022 -5.656 1.00 0.00 C ATOM 492 CG GLN A 34 -9.842 -0.303 -5.783 1.00 0.00 C ATOM 493 CD GLN A 34 -10.637 0.927 -6.169 1.00 0.00 C ATOM 494 OE1 GLN A 34 -11.124 1.665 -5.314 1.00 0.00 O ATOM 495 NE2 GLN A 34 -10.768 1.164 -7.465 1.00 0.00 N ATOM 0 H GLN A 34 -6.095 0.896 -5.414 1.00 0.00 H new ATOM 0 HA GLN A 34 -8.643 1.784 -4.525 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.996 0.410 -6.591 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.827 -0.967 -5.521 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -9.998 -1.081 -6.530 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -10.217 -0.691 -4.836 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -10.350 0.529 -8.144 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -11.287 1.982 -7.784 1.00 0.00 H new ATOM 502 N TRP A 35 -7.202 -0.690 -2.885 1.00 0.00 N ATOM 503 CA TRP A 35 -7.232 -1.470 -1.658 1.00 0.00 C ATOM 504 C TRP A 35 -6.850 -0.613 -0.454 1.00 0.00 C ATOM 505 O TRP A 35 -7.476 -0.701 0.599 1.00 0.00 O ATOM 506 CB TRP A 35 -6.291 -2.672 -1.769 1.00 0.00 C ATOM 507 CG TRP A 35 -6.608 -3.565 -2.932 1.00 0.00 C ATOM 508 CD1 TRP A 35 -7.842 -3.822 -3.458 1.00 0.00 C ATOM 509 CD2 TRP A 35 -5.674 -4.321 -3.710 1.00 0.00 C ATOM 510 NE1 TRP A 35 -7.731 -4.688 -4.518 1.00 0.00 N ATOM 511 CE2 TRP A 35 -6.411 -5.008 -4.692 1.00 0.00 C ATOM 512 CE3 TRP A 35 -4.287 -4.480 -3.673 1.00 0.00 C ATOM 513 CZ2 TRP A 35 -5.805 -5.843 -5.627 1.00 0.00 C ATOM 514 CZ3 TRP A 35 -3.688 -5.309 -4.601 1.00 0.00 C ATOM 515 CH2 TRP A 35 -4.446 -5.980 -5.569 1.00 0.00 C ATOM 0 H TRP A 35 -6.402 -0.884 -3.487 1.00 0.00 H new ATOM 0 HA TRP A 35 -8.251 -1.829 -1.511 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -5.265 -2.315 -1.862 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.344 -3.253 -0.848 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -8.769 -3.405 -3.094 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -8.505 -5.036 -5.083 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -3.694 -3.964 -2.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -6.388 -6.364 -6.372 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.616 -5.442 -4.580 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -3.947 -6.618 -6.283 1.00 0.00 H new ATOM 525 N ILE A 36 -5.826 0.217 -0.619 1.00 0.00 N ATOM 526 CA ILE A 36 -5.337 1.064 0.466 1.00 0.00 C ATOM 527 C ILE A 36 -6.419 2.064 0.905 1.00 0.00 C ATOM 528 O ILE A 36 -6.540 2.377 2.085 1.00 0.00 O ATOM 529 CB ILE A 36 -4.012 1.785 0.065 1.00 0.00 C ATOM 530 CG1 ILE A 36 -3.117 2.048 1.288 1.00 0.00 C ATOM 531 CG2 ILE A 36 -4.273 3.088 -0.680 1.00 0.00 C ATOM 532 CD1 ILE A 36 -3.596 3.154 2.203 1.00 0.00 C ATOM 0 H ILE A 36 -5.316 0.322 -1.496 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.110 0.427 1.321 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.487 1.109 -0.610 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -3.037 1.127 1.866 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.114 2.294 0.940 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.323 3.555 -0.939 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.836 2.880 -1.590 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.847 3.762 -0.044 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.901 3.265 3.035 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.648 4.090 1.647 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.585 2.905 2.587 1.00 0.00 H new ATOM 543 N CYS A 37 -7.232 2.526 -0.040 1.00 0.00 N ATOM 544 CA CYS A 37 -8.342 3.416 0.281 1.00 0.00 C ATOM 545 C CYS A 37 -9.487 2.648 0.930 1.00 0.00 C ATOM 546 O CYS A 37 -10.328 3.226 1.625 1.00 0.00 O ATOM 547 CB CYS A 37 -8.838 4.119 -0.979 1.00 0.00 C ATOM 548 SG CYS A 37 -7.789 5.482 -1.529 1.00 0.00 S ATOM 0 H CYS A 37 -7.144 2.300 -1.031 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.982 4.162 0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.915 3.387 -1.783 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.843 4.500 -0.797 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.293 6.011 -2.604 1.00 0.00 H new ATOM 553 N ASP A 38 -9.508 1.341 0.710 1.00 0.00 N ATOM 554 CA ASP A 38 -10.557 0.488 1.251 1.00 0.00 C ATOM 555 C ASP A 38 -10.181 0.006 2.649 1.00 0.00 C ATOM 556 O ASP A 38 -11.005 -0.552 3.373 1.00 0.00 O ATOM 557 CB ASP A 38 -10.802 -0.702 0.319 1.00 0.00 C ATOM 558 CG ASP A 38 -12.022 -1.514 0.706 1.00 0.00 C ATOM 559 OD1 ASP A 38 -13.150 -0.994 0.572 1.00 0.00 O ATOM 560 OD2 ASP A 38 -11.864 -2.675 1.131 1.00 0.00 O ATOM 0 H ASP A 38 -8.807 0.846 0.158 1.00 0.00 H new ATOM 0 HA ASP A 38 -11.478 1.067 1.324 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -10.923 -0.339 -0.702 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -9.925 -1.349 0.326 1.00 0.00 H new ATOM 564 N LEU A 39 -8.929 0.237 3.029 1.00 0.00 N ATOM 565 CA LEU A 39 -8.453 -0.123 4.358 1.00 0.00 C ATOM 566 C LEU A 39 -9.136 0.737 5.410 1.00 0.00 C ATOM 567 O LEU A 39 -9.130 1.963 5.315 1.00 0.00 O ATOM 568 CB LEU A 39 -6.938 0.077 4.466 1.00 0.00 C ATOM 569 CG LEU A 39 -6.091 -0.658 3.427 1.00 0.00 C ATOM 570 CD1 LEU A 39 -4.612 -0.401 3.672 1.00 0.00 C ATOM 571 CD2 LEU A 39 -6.382 -2.145 3.453 1.00 0.00 C ATOM 0 H LEU A 39 -8.225 0.673 2.433 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.690 -1.174 4.525 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.726 1.143 4.391 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.619 -0.242 5.458 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.351 -0.276 2.440 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.022 -0.931 2.924 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.412 0.668 3.601 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.341 -0.756 4.666 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.769 -2.649 2.706 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.151 -2.544 4.441 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.436 -2.313 3.231 1.00 0.00 H new ATOM 582 N GLU A 40 -9.722 0.100 6.414 1.00 0.00 N ATOM 583 CA GLU A 40 -10.322 0.838 7.515 1.00 0.00 C ATOM 584 C GLU A 40 -9.226 1.349 8.445 1.00 0.00 C ATOM 585 O GLU A 40 -9.437 2.276 9.229 1.00 0.00 O ATOM 586 CB GLU A 40 -11.320 -0.028 8.286 1.00 0.00 C ATOM 587 CG GLU A 40 -12.150 0.763 9.285 1.00 0.00 C ATOM 588 CD GLU A 40 -13.071 -0.103 10.109 1.00 0.00 C ATOM 589 OE1 GLU A 40 -12.635 -0.591 11.170 1.00 0.00 O ATOM 590 OE2 GLU A 40 -14.240 -0.283 9.716 1.00 0.00 O ATOM 0 H GLU A 40 -9.794 -0.915 6.489 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.871 1.686 7.105 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -11.987 -0.521 7.578 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -10.779 -0.813 8.814 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -11.482 1.309 9.951 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -12.742 1.505 8.749 1.00 0.00 H new ATOM 595 N ASP A 41 -8.046 0.739 8.342 1.00 0.00 N ATOM 596 CA ASP A 41 -6.882 1.189 9.092 1.00 0.00 C ATOM 597 C ASP A 41 -6.343 2.462 8.471 1.00 0.00 C ATOM 598 O ASP A 41 -5.623 3.226 9.109 1.00 0.00 O ATOM 599 CB ASP A 41 -5.784 0.123 9.087 1.00 0.00 C ATOM 600 CG ASP A 41 -6.227 -1.187 9.702 1.00 0.00 C ATOM 601 OD1 ASP A 41 -6.918 -1.969 9.012 1.00 0.00 O ATOM 602 OD2 ASP A 41 -5.872 -1.447 10.871 1.00 0.00 O ATOM 0 H ASP A 41 -7.874 -0.069 7.744 1.00 0.00 H new ATOM 0 HA ASP A 41 -7.186 1.373 10.123 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -5.463 -0.054 8.061 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -4.918 0.499 9.632 1.00 0.00 H new ATOM 606 N PHE A 42 -6.704 2.684 7.216 1.00 0.00 N ATOM 607 CA PHE A 42 -6.345 3.908 6.532 1.00 0.00 C ATOM 608 C PHE A 42 -7.366 4.990 6.837 1.00 0.00 C ATOM 609 O PHE A 42 -8.572 4.753 6.776 1.00 0.00 O ATOM 610 CB PHE A 42 -6.250 3.684 5.022 1.00 0.00 C ATOM 611 CG PHE A 42 -6.137 4.958 4.235 1.00 0.00 C ATOM 612 CD1 PHE A 42 -4.992 5.733 4.305 1.00 0.00 C ATOM 613 CD2 PHE A 42 -7.184 5.388 3.436 1.00 0.00 C ATOM 614 CE1 PHE A 42 -4.893 6.910 3.592 1.00 0.00 C ATOM 615 CE2 PHE A 42 -7.092 6.565 2.723 1.00 0.00 C ATOM 616 CZ PHE A 42 -5.945 7.326 2.801 1.00 0.00 C ATOM 0 H PHE A 42 -7.246 2.028 6.653 1.00 0.00 H new ATOM 0 HA PHE A 42 -5.366 4.227 6.890 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -5.385 3.056 4.809 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -7.131 3.136 4.687 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -4.167 5.413 4.924 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -8.084 4.794 3.371 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.994 7.505 3.653 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -7.916 6.890 2.105 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.870 8.248 2.243 1.00 0.00 H new ATOM 625 N ASP A 43 -6.876 6.174 7.160 1.00 0.00 N ATOM 626 CA ASP A 43 -7.742 7.291 7.500 1.00 0.00 C ATOM 627 C ASP A 43 -6.956 8.594 7.422 1.00 0.00 C ATOM 628 O ASP A 43 -6.579 9.166 8.446 1.00 0.00 O ATOM 629 CB ASP A 43 -8.329 7.092 8.907 1.00 0.00 C ATOM 630 CG ASP A 43 -9.478 8.034 9.211 1.00 0.00 C ATOM 631 OD1 ASP A 43 -10.605 7.773 8.743 1.00 0.00 O ATOM 632 OD2 ASP A 43 -9.265 9.031 9.931 1.00 0.00 O ATOM 0 H ASP A 43 -5.879 6.388 7.194 1.00 0.00 H new ATOM 0 HA ASP A 43 -8.566 7.339 6.788 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -8.674 6.063 9.008 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.542 7.238 9.647 1.00 0.00 H new ATOM 636 N ASP A 44 -6.675 9.043 6.201 1.00 0.00 N ATOM 637 CA ASP A 44 -5.925 10.281 5.996 1.00 0.00 C ATOM 638 C ASP A 44 -6.518 11.090 4.839 1.00 0.00 C ATOM 639 O ASP A 44 -7.417 11.904 5.049 1.00 0.00 O ATOM 640 CB ASP A 44 -4.436 9.980 5.748 1.00 0.00 C ATOM 641 CG ASP A 44 -3.549 11.218 5.820 1.00 0.00 C ATOM 642 OD1 ASP A 44 -4.062 12.343 5.664 1.00 0.00 O ATOM 643 OD2 ASP A 44 -2.328 11.062 6.051 1.00 0.00 O ATOM 0 H ASP A 44 -6.954 8.571 5.341 1.00 0.00 H new ATOM 0 HA ASP A 44 -6.003 10.881 6.903 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -4.092 9.252 6.483 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.325 9.519 4.767 1.00 0.00 H new ATOM 647 N ASP A 45 -6.034 10.863 3.620 1.00 0.00 N ATOM 648 CA ASP A 45 -6.548 11.579 2.455 1.00 0.00 C ATOM 649 C ASP A 45 -6.531 10.683 1.221 1.00 0.00 C ATOM 650 O ASP A 45 -5.470 10.369 0.695 1.00 0.00 O ATOM 651 CB ASP A 45 -5.718 12.833 2.179 1.00 0.00 C ATOM 652 CG ASP A 45 -6.403 13.753 1.193 1.00 0.00 C ATOM 653 OD1 ASP A 45 -6.327 13.492 -0.021 1.00 0.00 O ATOM 654 OD2 ASP A 45 -7.029 14.739 1.633 1.00 0.00 O ATOM 0 H ASP A 45 -5.292 10.194 3.414 1.00 0.00 H new ATOM 0 HA ASP A 45 -7.575 11.871 2.673 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -5.543 13.366 3.113 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -4.742 12.544 1.789 1.00 0.00 H new ATOM 658 N PRO A 46 -7.700 10.264 0.731 1.00 0.00 N ATOM 659 CA PRO A 46 -7.787 9.370 -0.425 1.00 0.00 C ATOM 660 C PRO A 46 -7.546 10.078 -1.760 1.00 0.00 C ATOM 661 O PRO A 46 -7.481 9.430 -2.808 1.00 0.00 O ATOM 662 CB PRO A 46 -9.221 8.850 -0.357 1.00 0.00 C ATOM 663 CG PRO A 46 -9.989 9.933 0.324 1.00 0.00 C ATOM 664 CD PRO A 46 -9.029 10.614 1.267 1.00 0.00 C ATOM 0 HA PRO A 46 -7.022 8.594 -0.385 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.617 8.651 -1.353 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.276 7.915 0.201 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -10.387 10.642 -0.402 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -10.840 9.522 0.867 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -9.182 11.693 1.283 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -9.154 10.259 2.290 1.00 0.00 H new ATOM 669 N GLN A 47 -7.399 11.398 -1.729 1.00 0.00 N ATOM 670 CA GLN A 47 -7.296 12.167 -2.961 1.00 0.00 C ATOM 671 C GLN A 47 -5.846 12.526 -3.270 1.00 0.00 C ATOM 672 O GLN A 47 -5.421 12.482 -4.424 1.00 0.00 O ATOM 673 CB GLN A 47 -8.123 13.446 -2.840 1.00 0.00 C ATOM 674 CG GLN A 47 -8.523 14.046 -4.176 1.00 0.00 C ATOM 675 CD GLN A 47 -9.551 13.203 -4.900 1.00 0.00 C ATOM 676 OE1 GLN A 47 -9.214 12.323 -5.696 1.00 0.00 O ATOM 677 NE2 GLN A 47 -10.815 13.454 -4.608 1.00 0.00 N ATOM 0 H GLN A 47 -7.349 11.952 -0.874 1.00 0.00 H new ATOM 0 HA GLN A 47 -7.678 11.553 -3.777 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.023 13.232 -2.264 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.552 14.185 -2.277 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.924 15.047 -4.017 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -7.638 14.154 -4.803 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.048 14.192 -3.943 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -11.558 12.910 -5.047 1.00 0.00 H new ATOM 684 N ALA A 48 -5.080 12.847 -2.237 1.00 0.00 N ATOM 685 CA ALA A 48 -3.687 13.236 -2.412 1.00 0.00 C ATOM 686 C ALA A 48 -2.769 12.033 -2.349 1.00 0.00 C ATOM 687 O ALA A 48 -1.865 11.962 -1.519 1.00 0.00 O ATOM 688 CB ALA A 48 -3.262 14.250 -1.369 1.00 0.00 C ATOM 0 H ALA A 48 -5.399 12.846 -1.268 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.606 13.691 -3.399 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.218 14.519 -1.528 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.883 15.141 -1.454 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.379 13.820 -0.374 1.00 0.00 H new ATOM 694 N SER A 49 -2.997 11.092 -3.231 1.00 0.00 N ATOM 695 CA SER A 49 -2.145 9.937 -3.323 1.00 0.00 C ATOM 696 C SER A 49 -1.204 10.103 -4.505 1.00 0.00 C ATOM 697 O SER A 49 -1.172 9.271 -5.414 1.00 0.00 O ATOM 698 CB SER A 49 -3.001 8.686 -3.471 1.00 0.00 C ATOM 699 OG SER A 49 -4.009 8.660 -2.474 1.00 0.00 O ATOM 0 H SER A 49 -3.769 11.105 -3.897 1.00 0.00 H new ATOM 0 HA SER A 49 -1.547 9.835 -2.417 1.00 0.00 H new ATOM 0 HB2 SER A 49 -3.458 8.664 -4.460 1.00 0.00 H new ATOM 0 HB3 SER A 49 -2.376 7.797 -3.389 1.00 0.00 H new ATOM 0 HG SER A 49 -4.853 8.360 -2.870 1.00 0.00 H new ATOM 704 N ASN A 50 -0.466 11.214 -4.505 1.00 0.00 N ATOM 705 CA ASN A 50 0.487 11.496 -5.574 1.00 0.00 C ATOM 706 C ASN A 50 1.557 10.407 -5.642 1.00 0.00 C ATOM 707 O ASN A 50 1.788 9.696 -4.659 1.00 0.00 O ATOM 708 CB ASN A 50 1.114 12.889 -5.395 1.00 0.00 C ATOM 709 CG ASN A 50 1.875 13.039 -4.093 1.00 0.00 C ATOM 710 OD1 ASN A 50 1.284 13.295 -3.048 1.00 0.00 O ATOM 711 ND2 ASN A 50 3.193 12.935 -4.155 1.00 0.00 N ATOM 0 H ASN A 50 -0.511 11.929 -3.779 1.00 0.00 H new ATOM 0 HA ASN A 50 -0.050 11.496 -6.523 1.00 0.00 H new ATOM 0 HB2 ASN A 50 1.789 13.086 -6.228 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.327 13.642 -5.437 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.755 13.069 -3.315 1.00 0.00 H new ATOM 0 HD22 ASN A 50 3.646 12.721 -5.043 1.00 0.00 H new ATOM 717 N GLU A 51 2.185 10.272 -6.804 1.00 0.00 N ATOM 718 CA GLU A 51 3.071 9.145 -7.101 1.00 0.00 C ATOM 719 C GLU A 51 4.106 8.883 -6.008 1.00 0.00 C ATOM 720 O GLU A 51 4.314 7.731 -5.632 1.00 0.00 O ATOM 721 CB GLU A 51 3.775 9.346 -8.448 1.00 0.00 C ATOM 722 CG GLU A 51 2.837 9.290 -9.647 1.00 0.00 C ATOM 723 CD GLU A 51 2.130 10.603 -9.907 1.00 0.00 C ATOM 724 OE1 GLU A 51 1.134 10.906 -9.217 1.00 0.00 O ATOM 725 OE2 GLU A 51 2.576 11.344 -10.805 1.00 0.00 O ATOM 0 H GLU A 51 2.096 10.940 -7.570 1.00 0.00 H new ATOM 0 HA GLU A 51 2.430 8.265 -7.149 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.284 10.310 -8.441 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.543 8.581 -8.564 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.406 9.008 -10.533 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.094 8.510 -9.484 1.00 0.00 H new ATOM 730 N LYS A 52 4.731 9.942 -5.491 1.00 0.00 N ATOM 731 CA LYS A 52 5.744 9.807 -4.436 1.00 0.00 C ATOM 732 C LYS A 52 5.193 8.976 -3.274 1.00 0.00 C ATOM 733 O LYS A 52 5.870 8.090 -2.750 1.00 0.00 O ATOM 734 CB LYS A 52 6.171 11.201 -3.935 1.00 0.00 C ATOM 735 CG LYS A 52 7.511 11.243 -3.193 1.00 0.00 C ATOM 736 CD LYS A 52 7.454 10.597 -1.810 1.00 0.00 C ATOM 737 CE LYS A 52 6.513 11.336 -0.867 1.00 0.00 C ATOM 738 NZ LYS A 52 7.032 12.677 -0.484 1.00 0.00 N ATOM 0 H LYS A 52 4.556 10.903 -5.784 1.00 0.00 H new ATOM 0 HA LYS A 52 6.614 9.296 -4.848 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.225 11.876 -4.789 1.00 0.00 H new ATOM 0 HB3 LYS A 52 5.395 11.586 -3.273 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.267 10.736 -3.793 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.829 12.280 -3.089 1.00 0.00 H new ATOM 0 HD2 LYS A 52 7.128 9.562 -1.908 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.455 10.577 -1.379 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.540 11.449 -1.344 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.360 10.738 0.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.391 13.112 0.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.979 12.576 -0.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.089 13.281 -1.328 1.00 0.00 H new ATOM 748 N ILE A 53 3.952 9.260 -2.904 1.00 0.00 N ATOM 749 CA ILE A 53 3.298 8.585 -1.792 1.00 0.00 C ATOM 750 C ILE A 53 3.153 7.090 -2.064 1.00 0.00 C ATOM 751 O ILE A 53 3.688 6.258 -1.330 1.00 0.00 O ATOM 752 CB ILE A 53 1.898 9.178 -1.535 1.00 0.00 C ATOM 753 CG1 ILE A 53 2.000 10.658 -1.160 1.00 0.00 C ATOM 754 CG2 ILE A 53 1.175 8.394 -0.454 1.00 0.00 C ATOM 755 CD1 ILE A 53 2.773 10.920 0.114 1.00 0.00 C ATOM 0 H ILE A 53 3.372 9.962 -3.364 1.00 0.00 H new ATOM 0 HA ILE A 53 3.926 8.734 -0.913 1.00 0.00 H new ATOM 0 HB ILE A 53 1.318 9.101 -2.455 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.476 11.197 -1.979 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.994 11.065 -1.053 1.00 0.00 H new ATOM 0 HG21 ILE A 53 0.189 8.828 -0.287 1.00 0.00 H new ATOM 0 HG22 ILE A 53 1.066 7.356 -0.769 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.750 8.434 0.471 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.799 11.992 0.310 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.286 10.411 0.946 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.791 10.546 0.005 1.00 0.00 H new ATOM 766 N LEU A 54 2.443 6.762 -3.137 1.00 0.00 N ATOM 767 CA LEU A 54 2.122 5.374 -3.450 1.00 0.00 C ATOM 768 C LEU A 54 3.375 4.577 -3.798 1.00 0.00 C ATOM 769 O LEU A 54 3.436 3.369 -3.568 1.00 0.00 O ATOM 770 CB LEU A 54 1.119 5.307 -4.605 1.00 0.00 C ATOM 771 CG LEU A 54 -0.204 6.036 -4.364 1.00 0.00 C ATOM 772 CD1 LEU A 54 -1.099 5.918 -5.584 1.00 0.00 C ATOM 773 CD2 LEU A 54 -0.910 5.490 -3.131 1.00 0.00 C ATOM 0 H LEU A 54 2.078 7.440 -3.806 1.00 0.00 H new ATOM 0 HA LEU A 54 1.675 4.928 -2.562 1.00 0.00 H new ATOM 0 HB2 LEU A 54 1.588 5.724 -5.496 1.00 0.00 H new ATOM 0 HB3 LEU A 54 0.904 4.260 -4.818 1.00 0.00 H new ATOM 0 HG LEU A 54 0.014 7.090 -4.189 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -2.037 6.441 -5.399 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -0.600 6.362 -6.446 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.304 4.866 -5.785 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.848 6.025 -2.982 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -1.116 4.429 -3.270 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.273 5.625 -2.257 1.00 0.00 H new ATOM 784 N GLU A 55 4.371 5.263 -4.346 1.00 0.00 N ATOM 785 CA GLU A 55 5.634 4.635 -4.709 1.00 0.00 C ATOM 786 C GLU A 55 6.322 4.070 -3.475 1.00 0.00 C ATOM 787 O GLU A 55 6.673 2.891 -3.439 1.00 0.00 O ATOM 788 CB GLU A 55 6.546 5.647 -5.405 1.00 0.00 C ATOM 789 CG GLU A 55 7.881 5.074 -5.847 1.00 0.00 C ATOM 790 CD GLU A 55 8.731 6.091 -6.577 1.00 0.00 C ATOM 791 OE1 GLU A 55 8.605 6.192 -7.813 1.00 0.00 O ATOM 792 OE2 GLU A 55 9.521 6.797 -5.919 1.00 0.00 O ATOM 0 H GLU A 55 4.326 6.261 -4.550 1.00 0.00 H new ATOM 0 HA GLU A 55 5.428 3.815 -5.397 1.00 0.00 H new ATOM 0 HB2 GLU A 55 6.028 6.048 -6.276 1.00 0.00 H new ATOM 0 HB3 GLU A 55 6.727 6.483 -4.729 1.00 0.00 H new ATOM 0 HG2 GLU A 55 8.424 4.710 -4.975 1.00 0.00 H new ATOM 0 HG3 GLU A 55 7.708 4.216 -6.496 1.00 0.00 H new ATOM 797 N ALA A 56 6.487 4.916 -2.461 1.00 0.00 N ATOM 798 CA ALA A 56 7.138 4.516 -1.217 1.00 0.00 C ATOM 799 C ALA A 56 6.413 3.338 -0.577 1.00 0.00 C ATOM 800 O ALA A 56 7.038 2.444 -0.011 1.00 0.00 O ATOM 801 CB ALA A 56 7.202 5.692 -0.251 1.00 0.00 C ATOM 0 H ALA A 56 6.177 5.888 -2.477 1.00 0.00 H new ATOM 0 HA ALA A 56 8.155 4.200 -1.450 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.690 5.379 0.672 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.770 6.504 -0.704 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.192 6.036 -0.029 1.00 0.00 H new ATOM 807 N ILE A 57 5.091 3.342 -0.686 1.00 0.00 N ATOM 808 CA ILE A 57 4.266 2.270 -0.137 1.00 0.00 C ATOM 809 C ILE A 57 4.511 0.962 -0.887 1.00 0.00 C ATOM 810 O ILE A 57 4.700 -0.091 -0.277 1.00 0.00 O ATOM 811 CB ILE A 57 2.766 2.633 -0.211 1.00 0.00 C ATOM 812 CG1 ILE A 57 2.503 3.926 0.560 1.00 0.00 C ATOM 813 CG2 ILE A 57 1.903 1.502 0.336 1.00 0.00 C ATOM 814 CD1 ILE A 57 1.080 4.425 0.445 1.00 0.00 C ATOM 0 H ILE A 57 4.563 4.080 -1.152 1.00 0.00 H new ATOM 0 HA ILE A 57 4.546 2.141 0.908 1.00 0.00 H new ATOM 0 HB ILE A 57 2.499 2.783 -1.257 1.00 0.00 H new ATOM 0 HG12 ILE A 57 2.738 3.765 1.612 1.00 0.00 H new ATOM 0 HG13 ILE A 57 3.180 4.699 0.197 1.00 0.00 H new ATOM 0 HG21 ILE A 57 0.852 1.783 0.272 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.073 0.599 -0.250 1.00 0.00 H new ATOM 0 HG23 ILE A 57 2.166 1.314 1.377 1.00 0.00 H new ATOM 0 HD11 ILE A 57 0.970 5.346 1.018 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.846 4.619 -0.602 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.397 3.671 0.836 1.00 0.00 H new ATOM 825 N LEU A 58 4.522 1.047 -2.212 1.00 0.00 N ATOM 826 CA LEU A 58 4.717 -0.122 -3.064 1.00 0.00 C ATOM 827 C LEU A 58 6.118 -0.699 -2.860 1.00 0.00 C ATOM 828 O LEU A 58 6.298 -1.918 -2.819 1.00 0.00 O ATOM 829 CB LEU A 58 4.504 0.270 -4.535 1.00 0.00 C ATOM 830 CG LEU A 58 3.824 -0.783 -5.424 1.00 0.00 C ATOM 831 CD1 LEU A 58 4.703 -2.010 -5.597 1.00 0.00 C ATOM 832 CD2 LEU A 58 2.472 -1.175 -4.849 1.00 0.00 C ATOM 0 H LEU A 58 4.397 1.920 -2.724 1.00 0.00 H new ATOM 0 HA LEU A 58 3.990 -0.888 -2.793 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.906 1.181 -4.564 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.474 0.511 -4.970 1.00 0.00 H new ATOM 0 HG LEU A 58 3.670 -0.339 -6.408 1.00 0.00 H new ATOM 0 HD11 LEU A 58 4.194 -2.736 -6.231 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.645 -1.720 -6.062 1.00 0.00 H new ATOM 0 HD13 LEU A 58 4.902 -2.456 -4.622 1.00 0.00 H new ATOM 0 HD21 LEU A 58 2.006 -1.921 -5.492 1.00 0.00 H new ATOM 0 HD22 LEU A 58 2.608 -1.590 -3.850 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.832 -0.295 -4.792 1.00 0.00 H new ATOM 843 N LEU A 59 7.101 0.185 -2.712 1.00 0.00 N ATOM 844 CA LEU A 59 8.488 -0.227 -2.511 1.00 0.00 C ATOM 845 C LEU A 59 8.631 -1.093 -1.263 1.00 0.00 C ATOM 846 O LEU A 59 9.352 -2.089 -1.272 1.00 0.00 O ATOM 847 CB LEU A 59 9.401 0.996 -2.401 1.00 0.00 C ATOM 848 CG LEU A 59 9.501 1.843 -3.671 1.00 0.00 C ATOM 849 CD1 LEU A 59 10.338 3.085 -3.423 1.00 0.00 C ATOM 850 CD2 LEU A 59 10.085 1.027 -4.815 1.00 0.00 C ATOM 0 H LEU A 59 6.962 1.195 -2.728 1.00 0.00 H new ATOM 0 HA LEU A 59 8.786 -0.818 -3.377 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.042 1.627 -1.588 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.401 0.661 -2.126 1.00 0.00 H new ATOM 0 HG LEU A 59 8.495 2.157 -3.951 1.00 0.00 H new ATOM 0 HD11 LEU A 59 10.396 3.673 -4.339 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.878 3.683 -2.636 1.00 0.00 H new ATOM 0 HD13 LEU A 59 11.342 2.792 -3.115 1.00 0.00 H new ATOM 0 HD21 LEU A 59 10.148 1.647 -5.709 1.00 0.00 H new ATOM 0 HD22 LEU A 59 11.082 0.680 -4.543 1.00 0.00 H new ATOM 0 HD23 LEU A 59 9.444 0.168 -5.014 1.00 0.00 H new ATOM 861 N VAL A 60 7.935 -0.713 -0.197 1.00 0.00 N ATOM 862 CA VAL A 60 7.953 -1.485 1.042 1.00 0.00 C ATOM 863 C VAL A 60 7.404 -2.888 0.804 1.00 0.00 C ATOM 864 O VAL A 60 8.007 -3.879 1.209 1.00 0.00 O ATOM 865 CB VAL A 60 7.134 -0.795 2.159 1.00 0.00 C ATOM 866 CG1 VAL A 60 7.145 -1.623 3.436 1.00 0.00 C ATOM 867 CG2 VAL A 60 7.671 0.601 2.432 1.00 0.00 C ATOM 0 H VAL A 60 7.352 0.123 -0.165 1.00 0.00 H new ATOM 0 HA VAL A 60 8.991 -1.548 1.368 1.00 0.00 H new ATOM 0 HB VAL A 60 6.103 -0.712 1.815 1.00 0.00 H new ATOM 0 HG11 VAL A 60 6.562 -1.115 4.204 1.00 0.00 H new ATOM 0 HG12 VAL A 60 6.709 -2.602 3.238 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.172 -1.746 3.781 1.00 0.00 H new ATOM 0 HG21 VAL A 60 7.082 1.070 3.220 1.00 0.00 H new ATOM 0 HG22 VAL A 60 8.712 0.535 2.747 1.00 0.00 H new ATOM 0 HG23 VAL A 60 7.604 1.200 1.524 1.00 0.00 H new ATOM 877 N TRP A 61 6.270 -2.962 0.111 1.00 0.00 N ATOM 878 CA TRP A 61 5.632 -4.239 -0.180 1.00 0.00 C ATOM 879 C TRP A 61 6.567 -5.121 -1.008 1.00 0.00 C ATOM 880 O TRP A 61 6.703 -6.312 -0.741 1.00 0.00 O ATOM 881 CB TRP A 61 4.314 -4.003 -0.928 1.00 0.00 C ATOM 882 CG TRP A 61 3.376 -5.179 -0.924 1.00 0.00 C ATOM 883 CD1 TRP A 61 3.600 -6.423 -0.403 1.00 0.00 C ATOM 884 CD2 TRP A 61 2.050 -5.208 -1.468 1.00 0.00 C ATOM 885 NE1 TRP A 61 2.496 -7.222 -0.596 1.00 0.00 N ATOM 886 CE2 TRP A 61 1.531 -6.497 -1.243 1.00 0.00 C ATOM 887 CE3 TRP A 61 1.255 -4.265 -2.122 1.00 0.00 C ATOM 888 CZ2 TRP A 61 0.249 -6.866 -1.652 1.00 0.00 C ATOM 889 CZ3 TRP A 61 -0.015 -4.631 -2.526 1.00 0.00 C ATOM 890 CH2 TRP A 61 -0.508 -5.920 -2.290 1.00 0.00 C ATOM 0 H TRP A 61 5.775 -2.150 -0.259 1.00 0.00 H new ATOM 0 HA TRP A 61 5.417 -4.752 0.758 1.00 0.00 H new ATOM 0 HB2 TRP A 61 3.806 -3.148 -0.483 1.00 0.00 H new ATOM 0 HB3 TRP A 61 4.539 -3.737 -1.961 1.00 0.00 H new ATOM 0 HD1 TRP A 61 4.510 -6.733 0.088 1.00 0.00 H new ATOM 0 HE1 TRP A 61 2.411 -8.196 -0.305 1.00 0.00 H new ATOM 0 HE3 TRP A 61 1.626 -3.268 -2.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 -0.132 -7.860 -1.472 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -0.639 -3.910 -3.033 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -1.505 -6.173 -2.618 1.00 0.00 H new ATOM 900 N LEU A 62 7.225 -4.522 -1.995 1.00 0.00 N ATOM 901 CA LEU A 62 8.169 -5.248 -2.845 1.00 0.00 C ATOM 902 C LEU A 62 9.352 -5.772 -2.035 1.00 0.00 C ATOM 903 O LEU A 62 9.943 -6.795 -2.372 1.00 0.00 O ATOM 904 CB LEU A 62 8.688 -4.341 -3.967 1.00 0.00 C ATOM 905 CG LEU A 62 7.660 -3.947 -5.029 1.00 0.00 C ATOM 906 CD1 LEU A 62 8.270 -2.972 -6.022 1.00 0.00 C ATOM 907 CD2 LEU A 62 7.141 -5.180 -5.753 1.00 0.00 C ATOM 0 H LEU A 62 7.123 -3.534 -2.228 1.00 0.00 H new ATOM 0 HA LEU A 62 7.636 -6.095 -3.277 1.00 0.00 H new ATOM 0 HB2 LEU A 62 9.087 -3.431 -3.519 1.00 0.00 H new ATOM 0 HB3 LEU A 62 9.519 -4.844 -4.461 1.00 0.00 H new ATOM 0 HG LEU A 62 6.822 -3.459 -4.531 1.00 0.00 H new ATOM 0 HD11 LEU A 62 7.525 -2.702 -6.771 1.00 0.00 H new ATOM 0 HD12 LEU A 62 8.598 -2.075 -5.497 1.00 0.00 H new ATOM 0 HD13 LEU A 62 9.125 -3.439 -6.512 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.411 -4.880 -6.505 1.00 0.00 H new ATOM 0 HD22 LEU A 62 7.971 -5.693 -6.238 1.00 0.00 H new ATOM 0 HD23 LEU A 62 6.669 -5.851 -5.036 1.00 0.00 H new ATOM 918 N ASP A 63 9.698 -5.056 -0.976 1.00 0.00 N ATOM 919 CA ASP A 63 10.832 -5.418 -0.137 1.00 0.00 C ATOM 920 C ASP A 63 10.455 -6.491 0.884 1.00 0.00 C ATOM 921 O ASP A 63 11.251 -7.379 1.188 1.00 0.00 O ATOM 922 CB ASP A 63 11.378 -4.174 0.570 1.00 0.00 C ATOM 923 CG ASP A 63 12.499 -4.491 1.537 1.00 0.00 C ATOM 924 OD1 ASP A 63 13.609 -4.832 1.079 1.00 0.00 O ATOM 925 OD2 ASP A 63 12.278 -4.394 2.762 1.00 0.00 O ATOM 0 H ASP A 63 9.206 -4.215 -0.675 1.00 0.00 H new ATOM 0 HA ASP A 63 11.608 -5.834 -0.779 1.00 0.00 H new ATOM 0 HB2 ASP A 63 11.738 -3.466 -0.177 1.00 0.00 H new ATOM 0 HB3 ASP A 63 10.568 -3.683 1.109 1.00 0.00 H new ATOM 929 N GLU A 64 9.237 -6.419 1.404 1.00 0.00 N ATOM 930 CA GLU A 64 8.804 -7.352 2.441 1.00 0.00 C ATOM 931 C GLU A 64 8.249 -8.647 1.853 1.00 0.00 C ATOM 932 O GLU A 64 8.206 -9.671 2.532 1.00 0.00 O ATOM 933 CB GLU A 64 7.758 -6.709 3.349 1.00 0.00 C ATOM 934 CG GLU A 64 8.218 -5.403 3.971 1.00 0.00 C ATOM 935 CD GLU A 64 7.414 -5.024 5.195 1.00 0.00 C ATOM 936 OE1 GLU A 64 6.231 -5.411 5.277 1.00 0.00 O ATOM 937 OE2 GLU A 64 7.980 -4.364 6.095 1.00 0.00 O ATOM 0 H GLU A 64 8.535 -5.732 1.129 1.00 0.00 H new ATOM 0 HA GLU A 64 9.687 -7.601 3.029 1.00 0.00 H new ATOM 0 HB2 GLU A 64 6.850 -6.528 2.773 1.00 0.00 H new ATOM 0 HB3 GLU A 64 7.498 -7.409 4.143 1.00 0.00 H new ATOM 0 HG2 GLU A 64 9.270 -5.486 4.244 1.00 0.00 H new ATOM 0 HG3 GLU A 64 8.143 -4.606 3.231 1.00 0.00 H new ATOM 942 N ALA A 65 7.829 -8.608 0.597 1.00 0.00 N ATOM 943 CA ALA A 65 7.265 -9.790 -0.051 1.00 0.00 C ATOM 944 C ALA A 65 8.356 -10.681 -0.643 1.00 0.00 C ATOM 945 O ALA A 65 8.081 -11.553 -1.469 1.00 0.00 O ATOM 946 CB ALA A 65 6.271 -9.381 -1.128 1.00 0.00 C ATOM 0 H ALA A 65 7.866 -7.777 0.006 1.00 0.00 H new ATOM 0 HA ALA A 65 6.743 -10.368 0.711 1.00 0.00 H new ATOM 0 HB1 ALA A 65 5.860 -10.273 -1.601 1.00 0.00 H new ATOM 0 HB2 ALA A 65 5.463 -8.804 -0.678 1.00 0.00 H new ATOM 0 HB3 ALA A 65 6.777 -8.773 -1.878 1.00 0.00 H new