USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 499 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 Single : A 5 SER OG : rot -21:sc= 0.0142 USER MOD Single : A 12 SER OG : rot 94:sc= 1.21 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 165:sc= -0.0474 (180deg=-0.263) USER MOD Single : A 24 CYS SG : rot 47:sc= 0.472 USER MOD Single : A 26 LYS NZ :NH3+ -168:sc= -0.0266 (180deg=-0.183) USER MOD Single : A 28 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00502) USER MOD Single : A 30 HIS : no HD1:sc= -0.0133 X(o=-0.013,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.0399 X(o=-0.04,f=-0.092) USER MOD Single : A 33 LYS NZ :NH3+ -175:sc= -0.219 (180deg=-0.231) USER MOD Single : A 35 ASN : amide:sc= -0.232 X(o=-0.23,f=-0.01) USER MOD Single : A 38 LYS NZ :NH3+ -168:sc=-0.00449 (180deg=-0.117) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.129 K(o=-0.13,f=-1.8) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot -79:sc= 1.42 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0917) USER MOD Single : A 66 LYS NZ :NH3+ 166:sc= 2.13 (180deg=1.47!) USER MOD ----------------------------------------------------------------- ATOM 45 N SER A 5 -11.313 -2.140 4.373 1.00 0.00 N ATOM 46 CA SER A 5 -10.599 -0.995 3.860 1.00 0.00 C ATOM 47 C SER A 5 -9.862 -0.284 4.983 1.00 0.00 C ATOM 48 O SER A 5 -10.460 0.163 5.961 1.00 0.00 O ATOM 49 CB SER A 5 -11.583 -0.065 3.164 1.00 0.00 C ATOM 50 OG SER A 5 -12.828 -0.053 3.844 1.00 0.00 O ATOM 0 HA SER A 5 -9.853 -1.320 3.135 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.173 0.944 3.127 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.729 -0.388 2.133 1.00 0.00 H new ATOM 0 HG SER A 5 -12.908 -0.860 4.394 1.00 0.00 H new ATOM 56 N ARG A 6 -8.559 -0.208 4.841 1.00 0.00 N ATOM 57 CA ARG A 6 -7.706 0.320 5.885 1.00 0.00 C ATOM 58 C ARG A 6 -7.127 1.658 5.477 1.00 0.00 C ATOM 59 O ARG A 6 -7.316 2.105 4.350 1.00 0.00 O ATOM 60 CB ARG A 6 -6.588 -0.667 6.184 1.00 0.00 C ATOM 61 CG ARG A 6 -5.791 -1.054 4.959 1.00 0.00 C ATOM 62 CD ARG A 6 -5.483 -2.542 4.942 1.00 0.00 C ATOM 63 NE ARG A 6 -6.700 -3.362 5.003 1.00 0.00 N ATOM 64 CZ ARG A 6 -6.718 -4.689 4.844 1.00 0.00 C ATOM 65 NH1 ARG A 6 -5.605 -5.346 4.557 1.00 0.00 N ATOM 66 NH2 ARG A 6 -7.858 -5.353 4.962 1.00 0.00 N ATOM 0 H ARG A 6 -8.060 -0.508 4.003 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.304 0.467 6.784 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.916 -0.232 6.924 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.015 -1.565 6.630 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.349 -0.787 4.061 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.860 -0.488 4.936 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.928 -2.786 4.036 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.839 -2.788 5.786 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.587 -2.889 5.178 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.725 -4.839 4.456 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.627 -6.359 4.437 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.721 -4.852 5.174 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.873 -6.366 4.841 1.00 0.00 H new ATOM 80 N LEU A 7 -6.419 2.278 6.399 1.00 0.00 N ATOM 81 CA LEU A 7 -5.871 3.605 6.190 1.00 0.00 C ATOM 82 C LEU A 7 -4.436 3.507 5.681 1.00 0.00 C ATOM 83 O LEU A 7 -3.514 3.205 6.442 1.00 0.00 O ATOM 84 CB LEU A 7 -5.942 4.395 7.508 1.00 0.00 C ATOM 85 CG LEU A 7 -5.862 5.926 7.399 1.00 0.00 C ATOM 86 CD1 LEU A 7 -4.476 6.381 6.986 1.00 0.00 C ATOM 87 CD2 LEU A 7 -6.901 6.449 6.421 1.00 0.00 C ATOM 0 H LEU A 7 -6.207 1.878 7.313 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.455 4.131 5.435 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.875 4.138 8.009 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -5.130 4.057 8.152 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.071 6.337 8.387 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.455 7.469 6.919 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.748 6.049 7.727 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.227 5.953 6.015 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.828 7.535 6.358 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.724 6.016 5.436 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.897 6.172 6.766 1.00 0.00 H new ATOM 99 N TRP A 8 -4.260 3.760 4.394 1.00 0.00 N ATOM 100 CA TRP A 8 -2.942 3.727 3.771 1.00 0.00 C ATOM 101 C TRP A 8 -2.318 5.110 3.813 1.00 0.00 C ATOM 102 O TRP A 8 -3.029 6.109 3.664 1.00 0.00 O ATOM 103 CB TRP A 8 -3.050 3.254 2.320 1.00 0.00 C ATOM 104 CG TRP A 8 -3.625 1.881 2.178 1.00 0.00 C ATOM 105 CD1 TRP A 8 -4.942 1.535 2.229 1.00 0.00 C ATOM 106 CD2 TRP A 8 -2.899 0.670 1.959 1.00 0.00 C ATOM 107 NE1 TRP A 8 -5.083 0.181 2.058 1.00 0.00 N ATOM 108 CE2 TRP A 8 -3.841 -0.374 1.889 1.00 0.00 C ATOM 109 CE3 TRP A 8 -1.543 0.369 1.814 1.00 0.00 C ATOM 110 CZ2 TRP A 8 -3.466 -1.699 1.681 1.00 0.00 C ATOM 111 CZ3 TRP A 8 -1.172 -0.944 1.608 1.00 0.00 C ATOM 112 CH2 TRP A 8 -2.130 -1.966 1.542 1.00 0.00 C ATOM 0 H TRP A 8 -5.019 3.993 3.754 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.312 3.029 4.323 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.669 3.957 1.763 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.059 3.272 1.866 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.757 2.227 2.382 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -5.967 -0.329 2.057 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.798 1.150 1.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -4.202 -2.488 1.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.126 -1.189 1.496 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.808 -2.984 1.378 1.00 0.00 H new ATOM 123 N VAL A 9 -1.005 5.168 4.028 1.00 0.00 N ATOM 124 CA VAL A 9 -0.287 6.441 4.120 1.00 0.00 C ATOM 125 C VAL A 9 0.983 6.415 3.267 1.00 0.00 C ATOM 126 O VAL A 9 1.664 5.393 3.179 1.00 0.00 O ATOM 127 CB VAL A 9 0.095 6.775 5.590 1.00 0.00 C ATOM 128 CG1 VAL A 9 0.861 8.087 5.677 1.00 0.00 C ATOM 129 CG2 VAL A 9 -1.141 6.834 6.476 1.00 0.00 C ATOM 0 H VAL A 9 -0.413 4.345 4.142 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.960 7.213 3.746 1.00 0.00 H new ATOM 0 HB VAL A 9 0.742 5.974 5.947 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.114 8.293 6.717 1.00 0.00 H new ATOM 0 HG12 VAL A 9 1.776 8.014 5.089 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.243 8.896 5.287 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -0.845 7.069 7.498 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.817 7.606 6.107 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -1.648 5.869 6.458 1.00 0.00 H new ATOM 139 N ASP A 10 1.299 7.539 2.633 1.00 0.00 N ATOM 140 CA ASP A 10 2.536 7.653 1.869 1.00 0.00 C ATOM 141 C ASP A 10 3.643 8.179 2.778 1.00 0.00 C ATOM 142 O ASP A 10 3.376 8.757 3.833 1.00 0.00 O ATOM 143 CB ASP A 10 2.349 8.566 0.647 1.00 0.00 C ATOM 144 CG ASP A 10 2.918 9.960 0.839 1.00 0.00 C ATOM 145 OD1 ASP A 10 2.265 10.792 1.498 1.00 0.00 O ATOM 146 OD2 ASP A 10 4.028 10.226 0.329 1.00 0.00 O ATOM 0 H ASP A 10 0.720 8.379 2.633 1.00 0.00 H new ATOM 0 HA ASP A 10 2.816 6.667 1.497 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.825 8.104 -0.218 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.285 8.644 0.421 1.00 0.00 H new ATOM 151 N ARG A 11 4.886 7.976 2.358 1.00 0.00 N ATOM 152 CA ARG A 11 6.049 8.253 3.200 1.00 0.00 C ATOM 153 C ARG A 11 6.235 9.746 3.447 1.00 0.00 C ATOM 154 O ARG A 11 6.855 10.145 4.433 1.00 0.00 O ATOM 155 CB ARG A 11 7.298 7.657 2.556 1.00 0.00 C ATOM 156 CG ARG A 11 8.579 7.881 3.350 1.00 0.00 C ATOM 157 CD ARG A 11 9.630 6.842 3.007 1.00 0.00 C ATOM 158 NE ARG A 11 9.723 6.612 1.570 1.00 0.00 N ATOM 159 CZ ARG A 11 10.012 5.436 1.025 1.00 0.00 C ATOM 160 NH1 ARG A 11 10.264 4.381 1.790 1.00 0.00 N ATOM 161 NH2 ARG A 11 10.039 5.309 -0.290 1.00 0.00 N ATOM 0 H ARG A 11 5.118 7.618 1.432 1.00 0.00 H new ATOM 0 HA ARG A 11 5.881 7.789 4.172 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.149 6.585 2.424 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.421 8.087 1.562 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.969 8.878 3.142 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.360 7.841 4.417 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.599 7.168 3.385 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.391 5.905 3.509 1.00 0.00 H new ATOM 0 HE ARG A 11 9.556 7.402 0.946 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.237 4.469 2.806 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.485 3.482 1.362 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.838 6.113 -0.884 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.261 4.407 -0.711 1.00 0.00 H new ATOM 175 N SER A 12 5.692 10.560 2.559 1.00 0.00 N ATOM 176 CA SER A 12 5.769 12.008 2.711 1.00 0.00 C ATOM 177 C SER A 12 4.786 12.484 3.781 1.00 0.00 C ATOM 178 O SER A 12 4.960 13.548 4.378 1.00 0.00 O ATOM 179 CB SER A 12 5.465 12.692 1.379 1.00 0.00 C ATOM 180 OG SER A 12 6.035 11.965 0.300 1.00 0.00 O ATOM 0 H SER A 12 5.193 10.247 1.726 1.00 0.00 H new ATOM 0 HA SER A 12 6.779 12.272 3.023 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.386 12.770 1.242 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.859 13.708 1.388 1.00 0.00 H new ATOM 0 HG SER A 12 5.368 11.347 -0.067 1.00 0.00 H new ATOM 186 N GLY A 13 3.755 11.680 4.017 1.00 0.00 N ATOM 187 CA GLY A 13 2.759 12.012 5.016 1.00 0.00 C ATOM 188 C GLY A 13 1.607 12.795 4.427 1.00 0.00 C ATOM 189 O GLY A 13 0.780 13.353 5.150 1.00 0.00 O ATOM 0 H GLY A 13 3.592 10.799 3.530 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.381 11.096 5.470 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.224 12.594 5.812 1.00 0.00 H new ATOM 193 N THR A 14 1.553 12.830 3.105 1.00 0.00 N ATOM 194 CA THR A 14 0.513 13.548 2.393 1.00 0.00 C ATOM 195 C THR A 14 -0.695 12.644 2.192 1.00 0.00 C ATOM 196 O THR A 14 -1.836 13.019 2.476 1.00 0.00 O ATOM 197 CB THR A 14 1.025 14.022 1.019 1.00 0.00 C ATOM 198 OG1 THR A 14 2.324 14.615 1.159 1.00 0.00 O ATOM 199 CG2 THR A 14 0.069 15.034 0.402 1.00 0.00 C ATOM 0 H THR A 14 2.227 12.363 2.499 1.00 0.00 H new ATOM 0 HA THR A 14 0.229 14.417 2.986 1.00 0.00 H new ATOM 0 HB THR A 14 1.087 13.155 0.362 1.00 0.00 H new ATOM 0 HG1 THR A 14 2.644 14.912 0.282 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.453 15.353 -0.567 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.911 14.576 0.271 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.020 15.899 1.060 1.00 0.00 H new ATOM 207 N PHE A 15 -0.420 11.439 1.721 1.00 0.00 N ATOM 208 CA PHE A 15 -1.458 10.470 1.433 1.00 0.00 C ATOM 209 C PHE A 15 -1.946 9.773 2.683 1.00 0.00 C ATOM 210 O PHE A 15 -1.160 9.368 3.536 1.00 0.00 O ATOM 211 CB PHE A 15 -0.953 9.423 0.442 1.00 0.00 C ATOM 212 CG PHE A 15 -1.332 9.707 -0.976 1.00 0.00 C ATOM 213 CD1 PHE A 15 -1.094 10.949 -1.539 1.00 0.00 C ATOM 214 CD2 PHE A 15 -1.934 8.729 -1.746 1.00 0.00 C ATOM 215 CE1 PHE A 15 -1.451 11.210 -2.843 1.00 0.00 C ATOM 216 CE2 PHE A 15 -2.293 8.982 -3.054 1.00 0.00 C ATOM 217 CZ PHE A 15 -2.051 10.226 -3.605 1.00 0.00 C ATOM 0 H PHE A 15 0.526 11.108 1.529 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.293 11.020 0.999 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.133 9.362 0.513 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.347 8.447 0.726 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.623 11.722 -0.949 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.125 7.756 -1.319 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.262 12.184 -3.270 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.762 8.210 -3.646 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.330 10.428 -4.628 1.00 0.00 H new ATOM 227 N LYS A 16 -3.255 9.678 2.785 1.00 0.00 N ATOM 228 CA LYS A 16 -3.904 8.801 3.733 1.00 0.00 C ATOM 229 C LYS A 16 -5.322 8.560 3.270 1.00 0.00 C ATOM 230 O LYS A 16 -6.055 9.507 2.975 1.00 0.00 O ATOM 231 CB LYS A 16 -3.878 9.376 5.149 1.00 0.00 C ATOM 232 CG LYS A 16 -4.307 10.833 5.242 1.00 0.00 C ATOM 233 CD LYS A 16 -4.121 11.373 6.650 1.00 0.00 C ATOM 234 CE LYS A 16 -2.652 11.437 7.039 1.00 0.00 C ATOM 235 NZ LYS A 16 -1.866 12.323 6.138 1.00 0.00 N ATOM 0 H LYS A 16 -3.903 10.213 2.207 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.362 7.856 3.774 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.530 8.776 5.784 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.868 9.281 5.549 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.725 11.431 4.541 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.353 10.926 4.949 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.559 12.369 6.719 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.657 10.739 7.356 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.566 11.797 8.064 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.229 10.433 7.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.948 12.538 6.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.711 11.843 5.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.389 13.207 5.978 1.00 0.00 H new ATOM 249 N VAL A 17 -5.715 7.304 3.196 1.00 0.00 N ATOM 250 CA VAL A 17 -7.017 6.978 2.634 1.00 0.00 C ATOM 251 C VAL A 17 -7.446 5.552 2.976 1.00 0.00 C ATOM 252 O VAL A 17 -6.607 4.675 3.190 1.00 0.00 O ATOM 253 CB VAL A 17 -6.992 7.172 1.097 1.00 0.00 C ATOM 254 CG1 VAL A 17 -6.127 6.118 0.418 1.00 0.00 C ATOM 255 CG2 VAL A 17 -8.399 7.179 0.527 1.00 0.00 C ATOM 0 H VAL A 17 -5.166 6.504 3.510 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.747 7.655 3.077 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.543 8.144 0.893 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.131 6.283 -0.659 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.106 6.189 0.792 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -6.524 5.126 0.635 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -8.353 7.317 -0.553 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -8.887 6.231 0.752 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -8.968 7.995 0.973 1.00 0.00 H new ATOM 265 N ASP A 18 -8.757 5.346 3.044 1.00 0.00 N ATOM 266 CA ASP A 18 -9.332 4.032 3.300 1.00 0.00 C ATOM 267 C ASP A 18 -9.440 3.235 2.015 1.00 0.00 C ATOM 268 O ASP A 18 -10.032 3.689 1.032 1.00 0.00 O ATOM 269 CB ASP A 18 -10.719 4.154 3.934 1.00 0.00 C ATOM 270 CG ASP A 18 -11.659 5.041 3.131 1.00 0.00 C ATOM 271 OD1 ASP A 18 -11.386 6.260 3.016 1.00 0.00 O ATOM 272 OD2 ASP A 18 -12.674 4.535 2.612 1.00 0.00 O ATOM 0 H ASP A 18 -9.450 6.085 2.923 1.00 0.00 H new ATOM 0 HA ASP A 18 -8.669 3.514 3.992 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -11.158 3.161 4.030 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -10.619 4.557 4.942 1.00 0.00 H new ATOM 277 N ALA A 19 -8.867 2.048 2.029 1.00 0.00 N ATOM 278 CA ALA A 19 -8.899 1.178 0.864 1.00 0.00 C ATOM 279 C ALA A 19 -8.440 -0.226 1.215 1.00 0.00 C ATOM 280 O ALA A 19 -7.736 -0.437 2.203 1.00 0.00 O ATOM 281 CB ALA A 19 -8.038 1.752 -0.248 1.00 0.00 C ATOM 0 H ALA A 19 -8.373 1.661 2.833 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.930 1.119 0.517 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.072 1.090 -1.113 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.415 2.736 -0.529 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.009 1.843 0.099 1.00 0.00 H new ATOM 287 N GLU A 20 -8.863 -1.183 0.410 1.00 0.00 N ATOM 288 CA GLU A 20 -8.470 -2.567 0.584 1.00 0.00 C ATOM 289 C GLU A 20 -7.531 -2.974 -0.540 1.00 0.00 C ATOM 290 O GLU A 20 -7.632 -2.465 -1.655 1.00 0.00 O ATOM 291 CB GLU A 20 -9.712 -3.455 0.608 1.00 0.00 C ATOM 292 CG GLU A 20 -9.739 -4.424 1.779 1.00 0.00 C ATOM 293 CD GLU A 20 -8.819 -5.613 1.596 1.00 0.00 C ATOM 294 OE1 GLU A 20 -7.592 -5.455 1.761 1.00 0.00 O ATOM 295 OE2 GLU A 20 -9.325 -6.714 1.290 1.00 0.00 O ATOM 0 H GLU A 20 -9.487 -1.022 -0.381 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.945 -2.686 1.532 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -10.600 -2.824 0.648 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.764 -4.020 -0.323 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -9.457 -3.892 2.688 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.759 -4.781 1.922 1.00 0.00 H new ATOM 302 N PHE A 21 -6.626 -3.886 -0.243 1.00 0.00 N ATOM 303 CA PHE A 21 -5.585 -4.273 -1.183 1.00 0.00 C ATOM 304 C PHE A 21 -6.077 -5.385 -2.093 1.00 0.00 C ATOM 305 O PHE A 21 -6.634 -6.379 -1.629 1.00 0.00 O ATOM 306 CB PHE A 21 -4.349 -4.740 -0.416 1.00 0.00 C ATOM 307 CG PHE A 21 -3.156 -5.053 -1.274 1.00 0.00 C ATOM 308 CD1 PHE A 21 -2.221 -4.077 -1.574 1.00 0.00 C ATOM 309 CD2 PHE A 21 -2.955 -6.332 -1.763 1.00 0.00 C ATOM 310 CE1 PHE A 21 -1.116 -4.372 -2.341 1.00 0.00 C ATOM 311 CE2 PHE A 21 -1.853 -6.630 -2.531 1.00 0.00 C ATOM 312 CZ PHE A 21 -0.933 -5.649 -2.819 1.00 0.00 C ATOM 0 H PHE A 21 -6.589 -4.378 0.650 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.327 -3.410 -1.797 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.071 -3.968 0.301 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.609 -5.629 0.158 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.360 -3.073 -1.202 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.673 -7.107 -1.539 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.394 -3.602 -2.567 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.711 -7.632 -2.907 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.067 -5.881 -3.421 1.00 0.00 H new ATOM 322 N ILE A 22 -5.873 -5.219 -3.389 1.00 0.00 N ATOM 323 CA ILE A 22 -6.298 -6.224 -4.343 1.00 0.00 C ATOM 324 C ILE A 22 -5.092 -6.967 -4.913 1.00 0.00 C ATOM 325 O ILE A 22 -5.097 -8.194 -5.014 1.00 0.00 O ATOM 326 CB ILE A 22 -7.105 -5.613 -5.510 1.00 0.00 C ATOM 327 CG1 ILE A 22 -7.526 -4.174 -5.211 1.00 0.00 C ATOM 328 CG2 ILE A 22 -8.343 -6.449 -5.781 1.00 0.00 C ATOM 329 CD1 ILE A 22 -8.216 -3.494 -6.377 1.00 0.00 C ATOM 0 H ILE A 22 -5.419 -4.404 -3.801 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.943 -6.917 -3.802 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.459 -5.607 -6.388 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.195 -4.170 -4.350 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.645 -3.596 -4.932 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.905 -6.010 -6.605 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.046 -7.464 -6.044 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -8.968 -6.474 -4.888 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.488 -2.476 -6.096 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.542 -3.466 -7.233 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -9.116 -4.050 -6.642 1.00 0.00 H new ATOM 341 N GLY A 23 -4.061 -6.217 -5.278 1.00 0.00 N ATOM 342 CA GLY A 23 -2.863 -6.812 -5.847 1.00 0.00 C ATOM 343 C GLY A 23 -1.778 -5.780 -6.082 1.00 0.00 C ATOM 344 O GLY A 23 -2.059 -4.587 -6.100 1.00 0.00 O ATOM 0 H GLY A 23 -4.031 -5.201 -5.190 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.489 -7.586 -5.177 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.112 -7.299 -6.790 1.00 0.00 H new ATOM 348 N CYS A 24 -0.541 -6.225 -6.240 1.00 0.00 N ATOM 349 CA CYS A 24 0.578 -5.308 -6.432 1.00 0.00 C ATOM 350 C CYS A 24 1.576 -5.868 -7.444 1.00 0.00 C ATOM 351 O CYS A 24 1.943 -7.043 -7.375 1.00 0.00 O ATOM 352 CB CYS A 24 1.255 -5.019 -5.083 1.00 0.00 C ATOM 353 SG CYS A 24 2.904 -4.285 -5.202 1.00 0.00 S ATOM 0 H CYS A 24 -0.284 -7.212 -6.240 1.00 0.00 H new ATOM 0 HA CYS A 24 0.198 -4.370 -6.835 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.616 -4.349 -4.508 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.327 -5.951 -4.522 1.00 0.00 H new ATOM 0 HG CYS A 24 2.881 -3.302 -6.053 1.00 0.00 H new ATOM 359 N ALA A 25 1.993 -5.035 -8.402 1.00 0.00 N ATOM 360 CA ALA A 25 2.928 -5.471 -9.431 1.00 0.00 C ATOM 361 C ALA A 25 3.707 -4.291 -10.001 1.00 0.00 C ATOM 362 O ALA A 25 3.205 -3.169 -10.031 1.00 0.00 O ATOM 363 CB ALA A 25 2.188 -6.204 -10.540 1.00 0.00 C ATOM 0 H ALA A 25 1.697 -4.062 -8.482 1.00 0.00 H new ATOM 0 HA ALA A 25 3.642 -6.155 -8.972 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.899 -6.524 -11.302 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.683 -7.076 -10.125 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.451 -5.537 -10.988 1.00 0.00 H new ATOM 369 N LYS A 26 4.944 -4.556 -10.426 1.00 0.00 N ATOM 370 CA LYS A 26 5.796 -3.558 -11.090 1.00 0.00 C ATOM 371 C LYS A 26 6.050 -2.341 -10.200 1.00 0.00 C ATOM 372 O LYS A 26 6.406 -1.265 -10.686 1.00 0.00 O ATOM 373 CB LYS A 26 5.191 -3.105 -12.434 1.00 0.00 C ATOM 374 CG LYS A 26 5.271 -4.141 -13.551 1.00 0.00 C ATOM 375 CD LYS A 26 4.315 -5.301 -13.325 1.00 0.00 C ATOM 376 CE LYS A 26 4.388 -6.320 -14.450 1.00 0.00 C ATOM 377 NZ LYS A 26 3.987 -5.743 -15.762 1.00 0.00 N ATOM 0 H LYS A 26 5.387 -5.469 -10.321 1.00 0.00 H new ATOM 0 HA LYS A 26 6.752 -4.046 -11.282 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.145 -2.842 -12.276 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.702 -2.199 -12.760 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.043 -3.664 -14.504 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.290 -4.520 -13.621 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.551 -5.787 -12.378 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.296 -4.922 -13.244 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.405 -6.707 -14.521 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.741 -7.165 -14.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.856 -6.509 -16.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.095 -5.219 -15.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.729 -5.097 -16.099 1.00 0.00 H new ATOM 391 N GLY A 27 5.885 -2.517 -8.897 1.00 0.00 N ATOM 392 CA GLY A 27 6.074 -1.417 -7.976 1.00 0.00 C ATOM 393 C GLY A 27 4.824 -0.570 -7.825 1.00 0.00 C ATOM 394 O GLY A 27 4.900 0.603 -7.467 1.00 0.00 O ATOM 0 H GLY A 27 5.624 -3.402 -8.462 1.00 0.00 H new ATOM 0 HA2 GLY A 27 6.365 -1.808 -7.001 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.895 -0.790 -8.326 1.00 0.00 H new ATOM 398 N LYS A 28 3.675 -1.159 -8.122 1.00 0.00 N ATOM 399 CA LYS A 28 2.394 -0.485 -7.949 1.00 0.00 C ATOM 400 C LYS A 28 1.460 -1.309 -7.091 1.00 0.00 C ATOM 401 O LYS A 28 1.477 -2.535 -7.140 1.00 0.00 O ATOM 402 CB LYS A 28 1.716 -0.260 -9.292 1.00 0.00 C ATOM 403 CG LYS A 28 2.432 0.713 -10.192 1.00 0.00 C ATOM 404 CD LYS A 28 2.379 2.119 -9.624 1.00 0.00 C ATOM 405 CE LYS A 28 2.882 3.153 -10.621 1.00 0.00 C ATOM 406 NZ LYS A 28 4.308 2.941 -10.987 1.00 0.00 N ATOM 0 H LYS A 28 3.603 -2.109 -8.487 1.00 0.00 H new ATOM 0 HA LYS A 28 2.599 0.470 -7.466 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.629 -1.217 -9.807 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.703 0.102 -9.118 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.470 0.405 -10.314 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.978 0.700 -11.183 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.354 2.357 -9.340 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.981 2.167 -8.716 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.269 3.114 -11.521 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.763 4.150 -10.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.613 3.689 -11.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.895 2.971 -10.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.414 2.014 -11.447 1.00 0.00 H new ATOM 420 N ILE A 29 0.641 -0.626 -6.322 1.00 0.00 N ATOM 421 CA ILE A 29 -0.395 -1.263 -5.535 1.00 0.00 C ATOM 422 C ILE A 29 -1.750 -0.982 -6.164 1.00 0.00 C ATOM 423 O ILE A 29 -2.113 0.173 -6.390 1.00 0.00 O ATOM 424 CB ILE A 29 -0.403 -0.763 -4.065 1.00 0.00 C ATOM 425 CG1 ILE A 29 0.691 -1.443 -3.235 1.00 0.00 C ATOM 426 CG2 ILE A 29 -1.758 -0.990 -3.414 1.00 0.00 C ATOM 427 CD1 ILE A 29 2.093 -1.021 -3.594 1.00 0.00 C ATOM 0 H ILE A 29 0.674 0.389 -6.224 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.190 -2.333 -5.523 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.202 0.308 -4.092 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.518 -1.228 -2.181 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.606 -2.523 -3.358 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -1.732 -0.630 -2.386 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.524 -0.448 -3.969 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.991 -2.055 -3.420 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.805 -1.549 -2.960 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.289 -1.262 -4.639 1.00 0.00 H new ATOM 0 HD13 ILE A 29 2.200 0.053 -3.443 1.00 0.00 H new ATOM 439 N HIS A 30 -2.479 -2.036 -6.474 1.00 0.00 N ATOM 440 CA HIS A 30 -3.853 -1.892 -6.911 1.00 0.00 C ATOM 441 C HIS A 30 -4.736 -1.936 -5.685 1.00 0.00 C ATOM 442 O HIS A 30 -4.728 -2.917 -4.931 1.00 0.00 O ATOM 443 CB HIS A 30 -4.267 -2.992 -7.887 1.00 0.00 C ATOM 444 CG HIS A 30 -3.394 -3.100 -9.100 1.00 0.00 C ATOM 445 ND1 HIS A 30 -3.342 -4.228 -9.887 1.00 0.00 N ATOM 446 CD2 HIS A 30 -2.549 -2.208 -9.671 1.00 0.00 C ATOM 447 CE1 HIS A 30 -2.503 -4.027 -10.884 1.00 0.00 C ATOM 448 NE2 HIS A 30 -2.010 -2.808 -10.778 1.00 0.00 N ATOM 0 H HIS A 30 -2.144 -2.998 -6.432 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.957 -0.945 -7.440 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.261 -3.948 -7.363 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.293 -2.810 -8.207 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.339 -1.209 -9.319 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.260 -4.740 -11.658 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -1.338 -2.382 -11.416 1.00 0.00 H new ATOM 457 N LEU A 31 -5.471 -0.873 -5.479 1.00 0.00 N ATOM 458 CA LEU A 31 -6.251 -0.715 -4.271 1.00 0.00 C ATOM 459 C LEU A 31 -7.714 -0.543 -4.609 1.00 0.00 C ATOM 460 O LEU A 31 -8.069 -0.066 -5.689 1.00 0.00 O ATOM 461 CB LEU A 31 -5.760 0.494 -3.487 1.00 0.00 C ATOM 462 CG LEU A 31 -5.522 0.279 -1.992 1.00 0.00 C ATOM 463 CD1 LEU A 31 -4.705 -0.977 -1.750 1.00 0.00 C ATOM 464 CD2 LEU A 31 -4.815 1.493 -1.404 1.00 0.00 C ATOM 0 H LEU A 31 -5.548 -0.097 -6.136 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.132 -1.611 -3.661 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.828 0.838 -3.936 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.487 1.298 -3.606 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.486 0.153 -1.500 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.549 -1.109 -0.679 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.238 -1.840 -2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.740 -0.885 -2.249 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.647 1.336 -0.339 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.857 1.634 -1.905 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.434 2.379 -1.547 1.00 0.00 H new ATOM 476 N HIS A 32 -8.549 -0.929 -3.674 1.00 0.00 N ATOM 477 CA HIS A 32 -9.986 -0.874 -3.854 1.00 0.00 C ATOM 478 C HIS A 32 -10.615 -0.144 -2.674 1.00 0.00 C ATOM 479 O HIS A 32 -10.656 -0.664 -1.560 1.00 0.00 O ATOM 480 CB HIS A 32 -10.544 -2.297 -3.993 1.00 0.00 C ATOM 481 CG HIS A 32 -11.920 -2.362 -4.577 1.00 0.00 C ATOM 482 ND1 HIS A 32 -12.913 -3.166 -4.071 1.00 0.00 N ATOM 483 CD2 HIS A 32 -12.451 -1.745 -5.658 1.00 0.00 C ATOM 484 CE1 HIS A 32 -13.998 -3.042 -4.813 1.00 0.00 C ATOM 485 NE2 HIS A 32 -13.744 -2.183 -5.784 1.00 0.00 N ATOM 0 H HIS A 32 -8.255 -1.290 -2.767 1.00 0.00 H new ATOM 0 HA HIS A 32 -10.228 -0.326 -4.765 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -9.868 -2.881 -4.618 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.556 -2.768 -3.010 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.949 -1.038 -6.302 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -14.934 -3.556 -4.653 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -14.401 -1.893 -6.508 1.00 0.00 H new ATOM 494 N LYS A 33 -11.066 1.082 -2.930 1.00 0.00 N ATOM 495 CA LYS A 33 -11.617 1.960 -1.899 1.00 0.00 C ATOM 496 C LYS A 33 -12.812 1.318 -1.209 1.00 0.00 C ATOM 497 O LYS A 33 -13.439 0.407 -1.755 1.00 0.00 O ATOM 498 CB LYS A 33 -12.065 3.292 -2.518 1.00 0.00 C ATOM 499 CG LYS A 33 -11.096 3.873 -3.538 1.00 0.00 C ATOM 500 CD LYS A 33 -9.712 4.104 -2.956 1.00 0.00 C ATOM 501 CE LYS A 33 -9.743 5.084 -1.800 1.00 0.00 C ATOM 502 NZ LYS A 33 -10.281 6.412 -2.198 1.00 0.00 N ATOM 0 H LYS A 33 -11.060 1.497 -3.862 1.00 0.00 H new ATOM 0 HA LYS A 33 -10.831 2.134 -1.164 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -13.033 3.148 -2.997 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -12.210 4.019 -1.719 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -11.021 3.197 -4.390 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.491 4.817 -3.914 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.298 3.155 -2.617 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.049 4.481 -3.734 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.353 4.674 -0.996 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.735 5.207 -1.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.204 7.072 -1.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.736 6.780 -3.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -11.280 6.314 -2.471 1.00 0.00 H new ATOM 516 N ALA A 34 -13.145 1.832 -0.031 1.00 0.00 N ATOM 517 CA ALA A 34 -14.286 1.342 0.732 1.00 0.00 C ATOM 518 C ALA A 34 -15.585 1.564 -0.035 1.00 0.00 C ATOM 519 O ALA A 34 -16.569 0.852 0.164 1.00 0.00 O ATOM 520 CB ALA A 34 -14.349 2.035 2.087 1.00 0.00 C ATOM 0 H ALA A 34 -12.637 2.593 0.419 1.00 0.00 H new ATOM 0 HA ALA A 34 -14.160 0.271 0.889 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -15.205 1.661 2.648 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -13.434 1.831 2.643 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -14.453 3.110 1.941 1.00 0.00 H new ATOM 526 N ASN A 35 -15.575 2.560 -0.914 1.00 0.00 N ATOM 527 CA ASN A 35 -16.741 2.877 -1.734 1.00 0.00 C ATOM 528 C ASN A 35 -16.858 1.917 -2.918 1.00 0.00 C ATOM 529 O ASN A 35 -17.934 1.753 -3.495 1.00 0.00 O ATOM 530 CB ASN A 35 -16.661 4.327 -2.230 1.00 0.00 C ATOM 531 CG ASN A 35 -17.901 4.755 -2.997 1.00 0.00 C ATOM 532 OD1 ASN A 35 -18.888 5.184 -2.405 1.00 0.00 O ATOM 533 ND2 ASN A 35 -17.857 4.659 -4.319 1.00 0.00 N ATOM 0 H ASN A 35 -14.770 3.164 -1.078 1.00 0.00 H new ATOM 0 HA ASN A 35 -17.632 2.762 -1.117 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -16.519 4.991 -1.377 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -15.786 4.440 -2.870 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -18.660 4.946 -4.878 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -17.020 4.298 -4.777 1.00 0.00 H new ATOM 540 N GLY A 36 -15.755 1.259 -3.259 1.00 0.00 N ATOM 541 CA GLY A 36 -15.758 0.354 -4.396 1.00 0.00 C ATOM 542 C GLY A 36 -15.059 0.937 -5.610 1.00 0.00 C ATOM 543 O GLY A 36 -15.364 0.575 -6.744 1.00 0.00 O ATOM 0 H GLY A 36 -14.862 1.335 -2.772 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -15.270 -0.579 -4.114 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -16.787 0.109 -4.657 1.00 0.00 H new ATOM 547 N VAL A 37 -14.116 1.837 -5.372 1.00 0.00 N ATOM 548 CA VAL A 37 -13.359 2.465 -6.449 1.00 0.00 C ATOM 549 C VAL A 37 -11.974 1.829 -6.547 1.00 0.00 C ATOM 550 O VAL A 37 -11.386 1.470 -5.531 1.00 0.00 O ATOM 551 CB VAL A 37 -13.217 3.986 -6.212 1.00 0.00 C ATOM 552 CG1 VAL A 37 -12.494 4.662 -7.369 1.00 0.00 C ATOM 553 CG2 VAL A 37 -14.582 4.618 -5.990 1.00 0.00 C ATOM 0 H VAL A 37 -13.855 2.151 -4.437 1.00 0.00 H new ATOM 0 HA VAL A 37 -13.900 2.311 -7.382 1.00 0.00 H new ATOM 0 HB VAL A 37 -12.615 4.131 -5.315 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -12.411 5.731 -7.171 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -11.497 4.234 -7.475 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.056 4.506 -8.290 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -14.465 5.689 -5.825 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -15.207 4.453 -6.868 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -15.055 4.166 -5.118 1.00 0.00 H new ATOM 563 N LYS A 38 -11.470 1.671 -7.757 1.00 0.00 N ATOM 564 CA LYS A 38 -10.171 1.050 -7.966 1.00 0.00 C ATOM 565 C LYS A 38 -9.121 2.092 -8.330 1.00 0.00 C ATOM 566 O LYS A 38 -9.337 2.935 -9.203 1.00 0.00 O ATOM 567 CB LYS A 38 -10.277 -0.024 -9.048 1.00 0.00 C ATOM 568 CG LYS A 38 -8.955 -0.675 -9.429 1.00 0.00 C ATOM 569 CD LYS A 38 -9.179 -1.853 -10.364 1.00 0.00 C ATOM 570 CE LYS A 38 -7.871 -2.392 -10.916 1.00 0.00 C ATOM 571 NZ LYS A 38 -7.239 -1.450 -11.876 1.00 0.00 N ATOM 0 H LYS A 38 -11.940 1.964 -8.613 1.00 0.00 H new ATOM 0 HA LYS A 38 -9.855 0.578 -7.036 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.963 -0.799 -8.706 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.718 0.421 -9.940 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -8.309 0.059 -9.911 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.439 -1.012 -8.530 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -9.702 -2.646 -9.830 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -9.822 -1.545 -11.189 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.183 -2.586 -10.093 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -8.053 -3.346 -11.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.467 -1.932 -12.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -7.949 -1.126 -12.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -6.858 -0.632 -11.360 1.00 0.00 H new ATOM 585 N ILE A 39 -7.987 2.032 -7.645 1.00 0.00 N ATOM 586 CA ILE A 39 -6.903 2.986 -7.859 1.00 0.00 C ATOM 587 C ILE A 39 -5.556 2.264 -7.927 1.00 0.00 C ATOM 588 O ILE A 39 -5.427 1.127 -7.466 1.00 0.00 O ATOM 589 CB ILE A 39 -6.840 4.053 -6.733 1.00 0.00 C ATOM 590 CG1 ILE A 39 -6.425 3.415 -5.399 1.00 0.00 C ATOM 591 CG2 ILE A 39 -8.179 4.772 -6.584 1.00 0.00 C ATOM 592 CD1 ILE A 39 -6.331 4.401 -4.253 1.00 0.00 C ATOM 0 H ILE A 39 -7.792 1.329 -6.932 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.107 3.487 -8.805 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.086 4.789 -7.014 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -7.144 2.638 -5.139 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.459 2.926 -5.526 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -8.107 5.514 -5.789 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.432 5.268 -7.521 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -8.955 4.048 -6.336 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.033 3.876 -3.345 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.591 5.165 -4.490 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -7.302 4.872 -4.098 1.00 0.00 H new ATOM 604 N ALA A 40 -4.560 2.924 -8.507 1.00 0.00 N ATOM 605 CA ALA A 40 -3.201 2.395 -8.540 1.00 0.00 C ATOM 606 C ALA A 40 -2.251 3.349 -7.835 1.00 0.00 C ATOM 607 O ALA A 40 -2.079 4.497 -8.250 1.00 0.00 O ATOM 608 CB ALA A 40 -2.744 2.161 -9.970 1.00 0.00 C ATOM 0 H ALA A 40 -4.669 3.830 -8.963 1.00 0.00 H new ATOM 0 HA ALA A 40 -3.194 1.437 -8.019 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.728 1.767 -9.967 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.410 1.445 -10.452 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.766 3.103 -10.518 1.00 0.00 H new ATOM 614 N VAL A 41 -1.641 2.869 -6.770 1.00 0.00 N ATOM 615 CA VAL A 41 -0.739 3.680 -5.975 1.00 0.00 C ATOM 616 C VAL A 41 0.682 3.162 -6.121 1.00 0.00 C ATOM 617 O VAL A 41 0.914 1.958 -6.075 1.00 0.00 O ATOM 618 CB VAL A 41 -1.143 3.666 -4.486 1.00 0.00 C ATOM 619 CG1 VAL A 41 -0.281 4.620 -3.677 1.00 0.00 C ATOM 620 CG2 VAL A 41 -2.614 4.013 -4.327 1.00 0.00 C ATOM 0 H VAL A 41 -1.755 1.913 -6.432 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.797 4.706 -6.337 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.981 2.658 -4.104 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.588 4.590 -2.631 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.765 4.323 -3.757 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.401 5.633 -4.061 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.879 3.998 -3.270 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.799 5.007 -4.733 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.220 3.283 -4.864 1.00 0.00 H new ATOM 630 N ALA A 42 1.623 4.066 -6.315 1.00 0.00 N ATOM 631 CA ALA A 42 3.016 3.679 -6.479 1.00 0.00 C ATOM 632 C ALA A 42 3.593 3.156 -5.169 1.00 0.00 C ATOM 633 O ALA A 42 3.514 3.821 -4.138 1.00 0.00 O ATOM 634 CB ALA A 42 3.837 4.848 -6.989 1.00 0.00 C ATOM 0 H ALA A 42 1.452 5.070 -6.363 1.00 0.00 H new ATOM 0 HA ALA A 42 3.059 2.876 -7.215 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.876 4.540 -7.105 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.445 5.175 -7.952 1.00 0.00 H new ATOM 0 HB3 ALA A 42 3.780 5.671 -6.276 1.00 0.00 H new ATOM 640 N ALA A 43 4.174 1.962 -5.223 1.00 0.00 N ATOM 641 CA ALA A 43 4.755 1.318 -4.035 1.00 0.00 C ATOM 642 C ALA A 43 5.965 2.075 -3.496 1.00 0.00 C ATOM 643 O ALA A 43 6.411 1.839 -2.376 1.00 0.00 O ATOM 644 CB ALA A 43 5.162 -0.111 -4.359 1.00 0.00 C ATOM 0 H ALA A 43 4.259 1.413 -6.078 1.00 0.00 H new ATOM 0 HA ALA A 43 3.985 1.325 -3.263 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.591 -0.577 -3.472 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.286 -0.675 -4.678 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.902 -0.106 -5.160 1.00 0.00 H new ATOM 650 N ASP A 44 6.489 2.987 -4.293 1.00 0.00 N ATOM 651 CA ASP A 44 7.737 3.660 -3.958 1.00 0.00 C ATOM 652 C ASP A 44 7.509 4.967 -3.212 1.00 0.00 C ATOM 653 O ASP A 44 8.439 5.526 -2.633 1.00 0.00 O ATOM 654 CB ASP A 44 8.563 3.924 -5.213 1.00 0.00 C ATOM 655 CG ASP A 44 7.846 4.802 -6.217 1.00 0.00 C ATOM 656 OD1 ASP A 44 6.979 4.286 -6.951 1.00 0.00 O ATOM 657 OD2 ASP A 44 8.156 6.012 -6.283 1.00 0.00 O ATOM 0 H ASP A 44 6.073 3.281 -5.177 1.00 0.00 H new ATOM 0 HA ASP A 44 8.284 2.989 -3.296 1.00 0.00 H new ATOM 0 HB2 ASP A 44 9.503 4.398 -4.930 1.00 0.00 H new ATOM 0 HB3 ASP A 44 8.814 2.973 -5.683 1.00 0.00 H new ATOM 662 N LYS A 45 6.286 5.465 -3.230 1.00 0.00 N ATOM 663 CA LYS A 45 5.966 6.693 -2.515 1.00 0.00 C ATOM 664 C LYS A 45 5.351 6.367 -1.167 1.00 0.00 C ATOM 665 O LYS A 45 5.059 7.251 -0.364 1.00 0.00 O ATOM 666 CB LYS A 45 5.017 7.556 -3.320 1.00 0.00 C ATOM 667 CG LYS A 45 3.725 6.871 -3.686 1.00 0.00 C ATOM 668 CD LYS A 45 3.001 7.698 -4.706 1.00 0.00 C ATOM 669 CE LYS A 45 2.280 8.873 -4.066 1.00 0.00 C ATOM 670 NZ LYS A 45 1.435 9.606 -5.044 1.00 0.00 N ATOM 0 H LYS A 45 5.501 5.044 -3.727 1.00 0.00 H new ATOM 0 HA LYS A 45 6.891 7.249 -2.362 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.790 8.457 -2.750 1.00 0.00 H new ATOM 0 HB3 LYS A 45 5.519 7.875 -4.234 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.927 5.876 -4.083 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.105 6.740 -2.799 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.711 8.066 -5.447 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.281 7.074 -5.236 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.658 8.514 -3.246 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.012 9.556 -3.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 0.961 10.399 -4.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.032 9.971 -5.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.720 8.961 -5.437 1.00 0.00 H new ATOM 684 N LEU A 46 5.188 5.083 -0.927 1.00 0.00 N ATOM 685 CA LEU A 46 4.427 4.599 0.211 1.00 0.00 C ATOM 686 C LEU A 46 5.287 4.530 1.471 1.00 0.00 C ATOM 687 O LEU A 46 6.518 4.516 1.398 1.00 0.00 O ATOM 688 CB LEU A 46 3.866 3.222 -0.128 1.00 0.00 C ATOM 689 CG LEU A 46 2.376 3.020 0.141 1.00 0.00 C ATOM 690 CD1 LEU A 46 1.555 4.167 -0.442 1.00 0.00 C ATOM 691 CD2 LEU A 46 1.932 1.697 -0.457 1.00 0.00 C ATOM 0 H LEU A 46 5.578 4.344 -1.513 1.00 0.00 H new ATOM 0 HA LEU A 46 3.613 5.295 0.416 1.00 0.00 H new ATOM 0 HB2 LEU A 46 4.054 3.025 -1.183 1.00 0.00 H new ATOM 0 HB3 LEU A 46 4.422 2.476 0.440 1.00 0.00 H new ATOM 0 HG LEU A 46 2.212 3.006 1.218 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.498 3.999 -0.237 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.868 5.107 0.013 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.712 4.216 -1.520 1.00 0.00 H new ATOM 0 HD21 LEU A 46 0.869 1.550 -0.267 1.00 0.00 H new ATOM 0 HD22 LEU A 46 2.110 1.706 -1.532 1.00 0.00 H new ATOM 0 HD23 LEU A 46 2.498 0.884 -0.002 1.00 0.00 H new ATOM 703 N SER A 47 4.629 4.513 2.624 1.00 0.00 N ATOM 704 CA SER A 47 5.313 4.410 3.904 1.00 0.00 C ATOM 705 C SER A 47 5.879 3.006 4.093 1.00 0.00 C ATOM 706 O SER A 47 5.361 2.032 3.545 1.00 0.00 O ATOM 707 CB SER A 47 4.347 4.757 5.038 1.00 0.00 C ATOM 708 OG SER A 47 4.972 4.663 6.308 1.00 0.00 O ATOM 0 H SER A 47 3.613 4.570 2.697 1.00 0.00 H new ATOM 0 HA SER A 47 6.143 5.117 3.920 1.00 0.00 H new ATOM 0 HB2 SER A 47 3.966 5.768 4.894 1.00 0.00 H new ATOM 0 HB3 SER A 47 3.490 4.085 5.004 1.00 0.00 H new ATOM 0 HG SER A 47 4.326 4.893 7.008 1.00 0.00 H new ATOM 714 N ASN A 48 6.941 2.911 4.886 1.00 0.00 N ATOM 715 CA ASN A 48 7.632 1.646 5.095 1.00 0.00 C ATOM 716 C ASN A 48 6.711 0.652 5.786 1.00 0.00 C ATOM 717 O ASN A 48 6.840 -0.558 5.603 1.00 0.00 O ATOM 718 CB ASN A 48 8.885 1.831 5.945 1.00 0.00 C ATOM 719 CG ASN A 48 9.748 3.007 5.516 1.00 0.00 C ATOM 720 OD1 ASN A 48 10.556 2.902 4.592 1.00 0.00 O ATOM 721 ND2 ASN A 48 9.610 4.122 6.215 1.00 0.00 N ATOM 0 H ASN A 48 7.342 3.698 5.396 1.00 0.00 H new ATOM 0 HA ASN A 48 7.924 1.267 4.116 1.00 0.00 H new ATOM 0 HB2 ASN A 48 8.590 1.969 6.985 1.00 0.00 H new ATOM 0 HB3 ASN A 48 9.481 0.919 5.901 1.00 0.00 H new ATOM 0 HD21 ASN A 48 10.185 4.936 5.996 1.00 0.00 H new ATOM 0 HD22 ASN A 48 8.929 4.168 6.973 1.00 0.00 H new ATOM 728 N GLU A 49 5.778 1.173 6.576 1.00 0.00 N ATOM 729 CA GLU A 49 4.815 0.354 7.257 1.00 0.00 C ATOM 730 C GLU A 49 3.898 -0.312 6.247 1.00 0.00 C ATOM 731 O GLU A 49 3.664 -1.522 6.299 1.00 0.00 O ATOM 732 CB GLU A 49 4.011 1.231 8.198 1.00 0.00 C ATOM 733 CG GLU A 49 4.722 1.565 9.495 1.00 0.00 C ATOM 734 CD GLU A 49 3.816 2.275 10.474 1.00 0.00 C ATOM 735 OE1 GLU A 49 3.099 1.587 11.230 1.00 0.00 O ATOM 736 OE2 GLU A 49 3.806 3.523 10.493 1.00 0.00 O ATOM 0 H GLU A 49 5.679 2.172 6.754 1.00 0.00 H new ATOM 0 HA GLU A 49 5.323 -0.424 7.826 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.759 2.159 7.685 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.071 0.730 8.430 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.097 0.648 9.949 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.588 2.192 9.282 1.00 0.00 H new ATOM 743 N ASP A 50 3.401 0.494 5.320 1.00 0.00 N ATOM 744 CA ASP A 50 2.567 0.035 4.253 1.00 0.00 C ATOM 745 C ASP A 50 3.327 -0.944 3.365 1.00 0.00 C ATOM 746 O ASP A 50 2.746 -1.884 2.827 1.00 0.00 O ATOM 747 CB ASP A 50 2.111 1.256 3.466 1.00 0.00 C ATOM 748 CG ASP A 50 1.293 2.221 4.311 1.00 0.00 C ATOM 749 OD1 ASP A 50 1.892 2.940 5.143 1.00 0.00 O ATOM 750 OD2 ASP A 50 0.056 2.269 4.148 1.00 0.00 O ATOM 0 H ASP A 50 3.577 1.499 5.300 1.00 0.00 H new ATOM 0 HA ASP A 50 1.700 -0.498 4.644 1.00 0.00 H new ATOM 0 HB2 ASP A 50 2.983 1.775 3.069 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.517 0.932 2.612 1.00 0.00 H new ATOM 755 N LEU A 51 4.639 -0.739 3.242 1.00 0.00 N ATOM 756 CA LEU A 51 5.478 -1.637 2.471 1.00 0.00 C ATOM 757 C LEU A 51 5.528 -3.004 3.134 1.00 0.00 C ATOM 758 O LEU A 51 5.244 -4.015 2.500 1.00 0.00 O ATOM 759 CB LEU A 51 6.887 -1.054 2.323 1.00 0.00 C ATOM 760 CG LEU A 51 7.100 -0.124 1.119 1.00 0.00 C ATOM 761 CD1 LEU A 51 5.782 0.436 0.612 1.00 0.00 C ATOM 762 CD2 LEU A 51 8.040 1.008 1.491 1.00 0.00 C ATOM 0 H LEU A 51 5.137 0.042 3.669 1.00 0.00 H new ATOM 0 HA LEU A 51 5.050 -1.752 1.475 1.00 0.00 H new ATOM 0 HB2 LEU A 51 7.130 -0.503 3.232 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.596 -1.879 2.251 1.00 0.00 H new ATOM 0 HG LEU A 51 7.546 -0.712 0.317 1.00 0.00 H new ATOM 0 HD11 LEU A 51 5.968 1.090 -0.240 1.00 0.00 H new ATOM 0 HD12 LEU A 51 5.132 -0.384 0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 51 5.298 1.004 1.407 1.00 0.00 H new ATOM 0 HD21 LEU A 51 8.183 1.660 0.629 1.00 0.00 H new ATOM 0 HD22 LEU A 51 7.612 1.581 2.313 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.001 0.596 1.798 1.00 0.00 H new ATOM 774 N ALA A 52 5.844 -3.020 4.424 1.00 0.00 N ATOM 775 CA ALA A 52 5.927 -4.265 5.178 1.00 0.00 C ATOM 776 C ALA A 52 4.568 -4.956 5.247 1.00 0.00 C ATOM 777 O ALA A 52 4.481 -6.177 5.367 1.00 0.00 O ATOM 778 CB ALA A 52 6.465 -4.001 6.575 1.00 0.00 C ATOM 0 H ALA A 52 6.047 -2.183 4.970 1.00 0.00 H new ATOM 0 HA ALA A 52 6.616 -4.932 4.659 1.00 0.00 H new ATOM 0 HB1 ALA A 52 6.522 -4.939 7.126 1.00 0.00 H new ATOM 0 HB2 ALA A 52 7.460 -3.561 6.505 1.00 0.00 H new ATOM 0 HB3 ALA A 52 5.800 -3.313 7.097 1.00 0.00 H new ATOM 784 N TYR A 53 3.514 -4.161 5.163 1.00 0.00 N ATOM 785 CA TYR A 53 2.152 -4.674 5.166 1.00 0.00 C ATOM 786 C TYR A 53 1.872 -5.415 3.855 1.00 0.00 C ATOM 787 O TYR A 53 1.386 -6.554 3.850 1.00 0.00 O ATOM 788 CB TYR A 53 1.186 -3.499 5.345 1.00 0.00 C ATOM 789 CG TYR A 53 -0.199 -3.880 5.800 1.00 0.00 C ATOM 790 CD1 TYR A 53 -1.184 -4.216 4.888 1.00 0.00 C ATOM 791 CD2 TYR A 53 -0.523 -3.888 7.151 1.00 0.00 C ATOM 792 CE1 TYR A 53 -2.456 -4.554 5.304 1.00 0.00 C ATOM 793 CE2 TYR A 53 -1.792 -4.223 7.578 1.00 0.00 C ATOM 794 CZ TYR A 53 -2.757 -4.557 6.652 1.00 0.00 C ATOM 795 OH TYR A 53 -4.022 -4.895 7.073 1.00 0.00 O ATOM 0 H TYR A 53 3.577 -3.145 5.091 1.00 0.00 H new ATOM 0 HA TYR A 53 2.017 -5.378 5.987 1.00 0.00 H new ATOM 0 HB2 TYR A 53 1.612 -2.804 6.069 1.00 0.00 H new ATOM 0 HB3 TYR A 53 1.107 -2.965 4.398 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.954 -4.214 3.833 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.231 -3.628 7.879 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -3.212 -4.815 4.579 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -2.028 -4.223 8.632 1.00 0.00 H new ATOM 0 HH TYR A 53 -4.065 -4.848 8.051 1.00 0.00 H new ATOM 805 N VAL A 54 2.218 -4.775 2.742 1.00 0.00 N ATOM 806 CA VAL A 54 2.040 -5.375 1.427 1.00 0.00 C ATOM 807 C VAL A 54 2.889 -6.638 1.288 1.00 0.00 C ATOM 808 O VAL A 54 2.472 -7.602 0.640 1.00 0.00 O ATOM 809 CB VAL A 54 2.377 -4.376 0.297 1.00 0.00 C ATOM 810 CG1 VAL A 54 2.322 -5.048 -1.069 1.00 0.00 C ATOM 811 CG2 VAL A 54 1.420 -3.195 0.341 1.00 0.00 C ATOM 0 H VAL A 54 2.624 -3.839 2.726 1.00 0.00 H new ATOM 0 HA VAL A 54 0.989 -5.647 1.332 1.00 0.00 H new ATOM 0 HB VAL A 54 3.394 -4.018 0.454 1.00 0.00 H new ATOM 0 HG11 VAL A 54 2.564 -4.319 -1.843 1.00 0.00 H new ATOM 0 HG12 VAL A 54 3.043 -5.865 -1.102 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.320 -5.441 -1.241 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.666 -2.497 -0.459 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.398 -3.550 0.211 1.00 0.00 H new ATOM 0 HG23 VAL A 54 1.509 -2.690 1.303 1.00 0.00 H new ATOM 821 N GLU A 55 4.068 -6.637 1.915 1.00 0.00 N ATOM 822 CA GLU A 55 4.915 -7.829 1.962 1.00 0.00 C ATOM 823 C GLU A 55 4.142 -9.010 2.528 1.00 0.00 C ATOM 824 O GLU A 55 4.351 -10.152 2.130 1.00 0.00 O ATOM 825 CB GLU A 55 6.153 -7.588 2.827 1.00 0.00 C ATOM 826 CG GLU A 55 6.984 -6.399 2.395 1.00 0.00 C ATOM 827 CD GLU A 55 8.286 -6.287 3.161 1.00 0.00 C ATOM 828 OE1 GLU A 55 8.247 -6.110 4.394 1.00 0.00 O ATOM 829 OE2 GLU A 55 9.358 -6.365 2.534 1.00 0.00 O ATOM 0 H GLU A 55 4.456 -5.825 2.396 1.00 0.00 H new ATOM 0 HA GLU A 55 5.228 -8.050 0.941 1.00 0.00 H new ATOM 0 HB2 GLU A 55 5.839 -7.442 3.860 1.00 0.00 H new ATOM 0 HB3 GLU A 55 6.777 -8.481 2.807 1.00 0.00 H new ATOM 0 HG2 GLU A 55 7.200 -6.479 1.330 1.00 0.00 H new ATOM 0 HG3 GLU A 55 6.405 -5.486 2.535 1.00 0.00 H new ATOM 836 N LYS A 56 3.229 -8.725 3.443 1.00 0.00 N ATOM 837 CA LYS A 56 2.459 -9.750 4.088 1.00 0.00 C ATOM 838 C LYS A 56 1.313 -10.193 3.181 1.00 0.00 C ATOM 839 O LYS A 56 1.102 -11.387 2.970 1.00 0.00 O ATOM 840 CB LYS A 56 1.944 -9.213 5.425 1.00 0.00 C ATOM 841 CG LYS A 56 0.994 -10.141 6.149 1.00 0.00 C ATOM 842 CD LYS A 56 1.684 -11.411 6.639 1.00 0.00 C ATOM 843 CE LYS A 56 1.587 -12.532 5.617 1.00 0.00 C ATOM 844 NZ LYS A 56 2.422 -13.706 5.978 1.00 0.00 N ATOM 0 H LYS A 56 3.009 -7.778 3.751 1.00 0.00 H new ATOM 0 HA LYS A 56 3.080 -10.625 4.279 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.796 -9.009 6.073 1.00 0.00 H new ATOM 0 HB3 LYS A 56 1.441 -8.262 5.251 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.556 -9.618 6.999 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.174 -10.410 5.483 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.732 -11.198 6.848 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.231 -11.733 7.577 1.00 0.00 H new ATOM 0 HE2 LYS A 56 0.547 -12.845 5.524 1.00 0.00 H new ATOM 0 HE3 LYS A 56 1.896 -12.157 4.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 2.320 -14.441 5.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 3.419 -13.417 6.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 2.112 -14.083 6.896 1.00 0.00 H new ATOM 858 N ILE A 57 0.593 -9.231 2.619 1.00 0.00 N ATOM 859 CA ILE A 57 -0.553 -9.546 1.765 1.00 0.00 C ATOM 860 C ILE A 57 -0.133 -10.332 0.520 1.00 0.00 C ATOM 861 O ILE A 57 -0.847 -11.231 0.070 1.00 0.00 O ATOM 862 CB ILE A 57 -1.297 -8.272 1.313 1.00 0.00 C ATOM 863 CG1 ILE A 57 -1.547 -7.354 2.507 1.00 0.00 C ATOM 864 CG2 ILE A 57 -2.618 -8.636 0.640 1.00 0.00 C ATOM 865 CD1 ILE A 57 -2.208 -6.046 2.135 1.00 0.00 C ATOM 0 H ILE A 57 0.777 -8.234 2.735 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.221 -10.158 2.371 1.00 0.00 H new ATOM 0 HB ILE A 57 -0.674 -7.745 0.591 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -2.173 -7.875 3.231 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.597 -7.145 2.999 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -3.130 -7.726 0.327 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.422 -9.260 -0.232 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -3.246 -9.182 1.343 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -2.355 -5.445 3.032 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -1.573 -5.504 1.435 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -3.173 -6.246 1.670 1.00 0.00 H new ATOM 877 N THR A 58 1.030 -10.007 -0.027 1.00 0.00 N ATOM 878 CA THR A 58 1.464 -10.613 -1.283 1.00 0.00 C ATOM 879 C THR A 58 2.518 -11.693 -1.066 1.00 0.00 C ATOM 880 O THR A 58 2.424 -12.784 -1.625 1.00 0.00 O ATOM 881 CB THR A 58 2.032 -9.563 -2.255 1.00 0.00 C ATOM 882 OG1 THR A 58 3.105 -8.845 -1.633 1.00 0.00 O ATOM 883 CG2 THR A 58 0.950 -8.593 -2.699 1.00 0.00 C ATOM 0 H THR A 58 1.685 -9.335 0.372 1.00 0.00 H new ATOM 0 HA THR A 58 0.573 -11.067 -1.716 1.00 0.00 H new ATOM 0 HB THR A 58 2.410 -10.083 -3.135 1.00 0.00 H new ATOM 0 HG1 THR A 58 2.738 -8.168 -1.027 1.00 0.00 H new ATOM 0 HG21 THR A 58 1.377 -7.861 -3.385 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.154 -9.142 -3.202 1.00 0.00 H new ATOM 0 HG23 THR A 58 0.542 -8.079 -1.828 1.00 0.00 H new ATOM 891 N GLY A 59 3.511 -11.386 -0.248 1.00 0.00 N ATOM 892 CA GLY A 59 4.634 -12.281 -0.076 1.00 0.00 C ATOM 893 C GLY A 59 5.890 -11.701 -0.690 1.00 0.00 C ATOM 894 O GLY A 59 6.984 -12.241 -0.528 1.00 0.00 O ATOM 0 H GLY A 59 3.559 -10.529 0.302 1.00 0.00 H new ATOM 0 HA2 GLY A 59 4.796 -12.466 0.986 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.411 -13.243 -0.537 1.00 0.00 H new ATOM 898 N PHE A 60 5.723 -10.593 -1.405 1.00 0.00 N ATOM 899 CA PHE A 60 6.844 -9.916 -2.033 1.00 0.00 C ATOM 900 C PHE A 60 7.415 -8.870 -1.093 1.00 0.00 C ATOM 901 O PHE A 60 6.675 -8.109 -0.471 1.00 0.00 O ATOM 902 CB PHE A 60 6.428 -9.245 -3.343 1.00 0.00 C ATOM 903 CG PHE A 60 5.871 -10.189 -4.371 1.00 0.00 C ATOM 904 CD1 PHE A 60 6.716 -10.944 -5.165 1.00 0.00 C ATOM 905 CD2 PHE A 60 4.502 -10.316 -4.546 1.00 0.00 C ATOM 906 CE1 PHE A 60 6.208 -11.810 -6.114 1.00 0.00 C ATOM 907 CE2 PHE A 60 3.988 -11.182 -5.492 1.00 0.00 C ATOM 908 CZ PHE A 60 4.842 -11.929 -6.277 1.00 0.00 C ATOM 0 H PHE A 60 4.819 -10.147 -1.562 1.00 0.00 H new ATOM 0 HA PHE A 60 7.602 -10.667 -2.255 1.00 0.00 H new ATOM 0 HB2 PHE A 60 5.681 -8.481 -3.125 1.00 0.00 H new ATOM 0 HB3 PHE A 60 7.293 -8.734 -3.767 1.00 0.00 H new ATOM 0 HD1 PHE A 60 7.785 -10.855 -5.041 1.00 0.00 H new ATOM 0 HD2 PHE A 60 3.829 -9.731 -3.936 1.00 0.00 H new ATOM 0 HE1 PHE A 60 6.879 -12.393 -6.728 1.00 0.00 H new ATOM 0 HE2 PHE A 60 2.919 -11.274 -5.617 1.00 0.00 H new ATOM 0 HZ PHE A 60 4.443 -12.606 -7.018 1.00 0.00 H new ATOM 918 N SER A 61 8.727 -8.835 -1.001 1.00 0.00 N ATOM 919 CA SER A 61 9.409 -7.927 -0.141 1.00 0.00 C ATOM 920 C SER A 61 9.544 -6.556 -0.799 1.00 0.00 C ATOM 921 O SER A 61 9.972 -6.450 -1.948 1.00 0.00 O ATOM 922 CB SER A 61 10.768 -8.528 0.155 1.00 0.00 C ATOM 923 OG SER A 61 10.627 -9.826 0.709 1.00 0.00 O ATOM 0 H SER A 61 9.346 -9.448 -1.532 1.00 0.00 H new ATOM 0 HA SER A 61 8.851 -7.777 0.783 1.00 0.00 H new ATOM 0 HB2 SER A 61 11.357 -8.579 -0.761 1.00 0.00 H new ATOM 0 HB3 SER A 61 11.312 -7.887 0.849 1.00 0.00 H new ATOM 0 HG SER A 61 11.513 -10.201 0.893 1.00 0.00 H new ATOM 929 N LEU A 62 9.179 -5.513 -0.070 1.00 0.00 N ATOM 930 CA LEU A 62 9.250 -4.154 -0.590 1.00 0.00 C ATOM 931 C LEU A 62 10.441 -3.428 0.020 1.00 0.00 C ATOM 932 O LEU A 62 10.427 -2.211 0.186 1.00 0.00 O ATOM 933 CB LEU A 62 7.954 -3.381 -0.307 1.00 0.00 C ATOM 934 CG LEU A 62 6.675 -4.029 -0.855 1.00 0.00 C ATOM 935 CD1 LEU A 62 5.481 -3.109 -0.662 1.00 0.00 C ATOM 936 CD2 LEU A 62 6.834 -4.386 -2.326 1.00 0.00 C ATOM 0 H LEU A 62 8.830 -5.581 0.886 1.00 0.00 H new ATOM 0 HA LEU A 62 9.377 -4.209 -1.671 1.00 0.00 H new ATOM 0 HB2 LEU A 62 7.849 -3.262 0.771 1.00 0.00 H new ATOM 0 HB3 LEU A 62 8.046 -2.381 -0.731 1.00 0.00 H new ATOM 0 HG LEU A 62 6.499 -4.948 -0.296 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.585 -3.588 -1.057 1.00 0.00 H new ATOM 0 HD12 LEU A 62 5.346 -2.907 0.400 1.00 0.00 H new ATOM 0 HD13 LEU A 62 5.655 -2.172 -1.191 1.00 0.00 H new ATOM 0 HD21 LEU A 62 5.914 -4.844 -2.691 1.00 0.00 H new ATOM 0 HD22 LEU A 62 7.042 -3.483 -2.899 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.660 -5.088 -2.443 1.00 0.00 H new ATOM 948 N GLU A 63 11.469 -4.197 0.336 1.00 0.00 N ATOM 949 CA GLU A 63 12.674 -3.699 0.952 1.00 0.00 C ATOM 950 C GLU A 63 13.297 -2.547 0.163 1.00 0.00 C ATOM 951 O GLU A 63 13.632 -1.510 0.734 1.00 0.00 O ATOM 952 CB GLU A 63 13.652 -4.854 1.062 1.00 0.00 C ATOM 953 CG GLU A 63 13.403 -5.767 2.250 1.00 0.00 C ATOM 954 CD GLU A 63 13.636 -5.068 3.574 1.00 0.00 C ATOM 955 OE1 GLU A 63 14.811 -4.940 3.985 1.00 0.00 O ATOM 956 OE2 GLU A 63 12.650 -4.645 4.211 1.00 0.00 O ATOM 0 H GLU A 63 11.484 -5.203 0.166 1.00 0.00 H new ATOM 0 HA GLU A 63 12.429 -3.300 1.936 1.00 0.00 H new ATOM 0 HB2 GLU A 63 13.604 -5.445 0.147 1.00 0.00 H new ATOM 0 HB3 GLU A 63 14.664 -4.454 1.131 1.00 0.00 H new ATOM 0 HG2 GLU A 63 12.378 -6.136 2.213 1.00 0.00 H new ATOM 0 HG3 GLU A 63 14.058 -6.636 2.181 1.00 0.00 H new ATOM 963 N LYS A 64 13.425 -2.717 -1.151 1.00 0.00 N ATOM 964 CA LYS A 64 14.041 -1.691 -1.992 1.00 0.00 C ATOM 965 C LYS A 64 13.186 -0.426 -2.057 1.00 0.00 C ATOM 966 O LYS A 64 13.656 0.627 -2.487 1.00 0.00 O ATOM 967 CB LYS A 64 14.317 -2.220 -3.406 1.00 0.00 C ATOM 968 CG LYS A 64 13.104 -2.810 -4.112 1.00 0.00 C ATOM 969 CD LYS A 64 13.410 -3.105 -5.574 1.00 0.00 C ATOM 970 CE LYS A 64 12.325 -3.948 -6.229 1.00 0.00 C ATOM 971 NZ LYS A 64 12.338 -5.352 -5.736 1.00 0.00 N ATOM 0 H LYS A 64 13.114 -3.548 -1.654 1.00 0.00 H new ATOM 0 HA LYS A 64 14.993 -1.431 -1.530 1.00 0.00 H new ATOM 0 HB2 LYS A 64 14.713 -1.406 -4.013 1.00 0.00 H new ATOM 0 HB3 LYS A 64 15.094 -2.983 -3.349 1.00 0.00 H new ATOM 0 HG2 LYS A 64 12.797 -3.727 -3.609 1.00 0.00 H new ATOM 0 HG3 LYS A 64 12.267 -2.115 -4.046 1.00 0.00 H new ATOM 0 HD2 LYS A 64 13.517 -2.166 -6.118 1.00 0.00 H new ATOM 0 HD3 LYS A 64 14.365 -3.625 -5.646 1.00 0.00 H new ATOM 0 HE2 LYS A 64 11.350 -3.503 -6.030 1.00 0.00 H new ATOM 0 HE3 LYS A 64 12.464 -3.942 -7.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 11.730 -5.939 -6.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 13.311 -5.720 -5.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 11.982 -5.380 -4.759 1.00 0.00 H new ATOM 985 N PHE A 65 11.941 -0.523 -1.611 1.00 0.00 N ATOM 986 CA PHE A 65 11.049 0.625 -1.595 1.00 0.00 C ATOM 987 C PHE A 65 11.121 1.330 -0.245 1.00 0.00 C ATOM 988 O PHE A 65 10.674 2.465 -0.101 1.00 0.00 O ATOM 989 CB PHE A 65 9.608 0.196 -1.883 1.00 0.00 C ATOM 990 CG PHE A 65 9.420 -0.435 -3.234 1.00 0.00 C ATOM 991 CD1 PHE A 65 9.212 0.350 -4.356 1.00 0.00 C ATOM 992 CD2 PHE A 65 9.450 -1.812 -3.381 1.00 0.00 C ATOM 993 CE1 PHE A 65 9.036 -0.225 -5.599 1.00 0.00 C ATOM 994 CE2 PHE A 65 9.276 -2.394 -4.621 1.00 0.00 C ATOM 995 CZ PHE A 65 9.069 -1.601 -5.733 1.00 0.00 C ATOM 0 H PHE A 65 11.527 -1.385 -1.256 1.00 0.00 H new ATOM 0 HA PHE A 65 11.368 1.316 -2.375 1.00 0.00 H new ATOM 0 HB2 PHE A 65 9.289 -0.509 -1.116 1.00 0.00 H new ATOM 0 HB3 PHE A 65 8.957 1.067 -1.806 1.00 0.00 H new ATOM 0 HD1 PHE A 65 9.187 1.425 -4.257 1.00 0.00 H new ATOM 0 HD2 PHE A 65 9.611 -2.438 -2.516 1.00 0.00 H new ATOM 0 HE1 PHE A 65 8.873 0.399 -6.465 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.302 -3.469 -4.721 1.00 0.00 H new ATOM 0 HZ PHE A 65 8.933 -2.054 -6.704 1.00 0.00 H new ATOM 1005 N LYS A 66 11.694 0.648 0.739 1.00 0.00 N ATOM 1006 CA LYS A 66 11.807 1.192 2.084 1.00 0.00 C ATOM 1007 C LYS A 66 13.060 2.044 2.213 1.00 0.00 C ATOM 1008 O LYS A 66 13.911 2.057 1.323 1.00 0.00 O ATOM 1009 CB LYS A 66 11.870 0.071 3.122 1.00 0.00 C ATOM 1010 CG LYS A 66 10.682 -0.869 3.105 1.00 0.00 C ATOM 1011 CD LYS A 66 10.882 -2.008 4.086 1.00 0.00 C ATOM 1012 CE LYS A 66 9.813 -3.076 3.942 1.00 0.00 C ATOM 1013 NZ LYS A 66 10.095 -4.246 4.812 1.00 0.00 N ATOM 0 H LYS A 66 12.089 -0.286 0.629 1.00 0.00 H new ATOM 0 HA LYS A 66 10.924 1.805 2.264 1.00 0.00 H new ATOM 0 HB2 LYS A 66 12.778 -0.509 2.957 1.00 0.00 H new ATOM 0 HB3 LYS A 66 11.951 0.516 4.114 1.00 0.00 H new ATOM 0 HG2 LYS A 66 9.775 -0.320 3.358 1.00 0.00 H new ATOM 0 HG3 LYS A 66 10.543 -1.269 2.100 1.00 0.00 H new ATOM 0 HD2 LYS A 66 11.864 -2.454 3.928 1.00 0.00 H new ATOM 0 HD3 LYS A 66 10.869 -1.617 5.103 1.00 0.00 H new ATOM 0 HE2 LYS A 66 8.840 -2.656 4.198 1.00 0.00 H new ATOM 0 HE3 LYS A 66 9.757 -3.399 2.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 9.247 -4.844 4.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 10.878 -4.798 4.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 10.358 -3.916 5.763 1.00 0.00 H new