USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 435 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 ASN :FLIP amide:sc= -1.89 F(o=-3.4!,f=-2.4) USER MOD Set 1.2: A 45 ASN :FLIP amide:sc= -0.54 F(o=-4,f=-2.4) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= -2.72! USER MOD Single : A 17 SER OG : rot -61:sc= 1.22 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -170:sc=-0.00345 (180deg=-0.127) USER MOD Single : A 24 LYS NZ :NH3+ -161:sc= -0.0653 (180deg=-0.548) USER MOD Single : A 27 HIS : no HD1:sc=-0.00949 X(o=-0.0095,f=-0.0095) USER MOD Single : A 31 SER OG : rot -96:sc= 0.54 USER MOD Single : A 37 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.132) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -153:sc=-0.00765 (180deg=-0.191) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -136:sc= 0.156 (180deg=-3.57!) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.258 F(o=-1.8,f=-0.26) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ -144:sc= -1.45 (180deg=-3.84!) USER MOD Single : A 57 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.185) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 8 1.446 0.046 -0.549 1.00 0.00 N ATOM 86 CA PRO A 8 1.117 1.281 0.234 1.00 0.00 C ATOM 87 C PRO A 8 0.562 2.445 -0.638 1.00 0.00 C ATOM 88 O PRO A 8 0.473 2.295 -1.840 1.00 0.00 O ATOM 89 CB PRO A 8 2.450 1.620 0.940 1.00 0.00 C ATOM 90 CG PRO A 8 3.500 1.084 -0.043 1.00 0.00 C ATOM 91 CD PRO A 8 2.906 -0.260 -0.462 1.00 0.00 C ATOM 0 HA PRO A 8 0.301 1.120 0.938 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.560 2.692 1.104 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.525 1.139 1.915 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.636 1.751 -0.895 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.475 0.967 0.429 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.307 -0.601 -1.416 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.114 -1.041 0.269 1.00 0.00 H new ATOM 99 N PRO A 9 0.203 3.546 0.002 1.00 0.00 N ATOM 100 CA PRO A 9 -0.083 4.889 -0.607 1.00 0.00 C ATOM 101 C PRO A 9 0.428 5.321 -2.004 1.00 0.00 C ATOM 102 O PRO A 9 1.022 4.569 -2.752 1.00 0.00 O ATOM 103 CB PRO A 9 0.371 5.822 0.508 1.00 0.00 C ATOM 104 CG PRO A 9 -0.249 5.131 1.740 1.00 0.00 C ATOM 105 CD PRO A 9 0.028 3.630 1.490 1.00 0.00 C ATOM 0 HA PRO A 9 -1.130 4.892 -0.909 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.457 5.887 0.575 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.002 6.837 0.374 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.210 5.475 2.667 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.317 5.334 1.819 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.920 3.294 2.018 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.799 3.007 1.832 1.00 0.00 H new ATOM 113 N SER A 10 0.167 6.575 -2.296 1.00 0.00 N ATOM 114 CA SER A 10 0.561 7.204 -3.600 1.00 0.00 C ATOM 115 C SER A 10 1.738 8.197 -3.484 1.00 0.00 C ATOM 116 O SER A 10 2.774 7.998 -4.085 1.00 0.00 O ATOM 117 CB SER A 10 -0.682 7.922 -4.166 1.00 0.00 C ATOM 118 OG SER A 10 -0.261 8.482 -5.402 1.00 0.00 O ATOM 0 H SER A 10 -0.319 7.209 -1.662 1.00 0.00 H new ATOM 0 HA SER A 10 0.912 6.413 -4.263 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.507 7.225 -4.311 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.034 8.695 -3.483 1.00 0.00 H new ATOM 0 HG SER A 10 -1.011 8.956 -5.819 1.00 0.00 H new ATOM 124 N ALA A 11 1.503 9.216 -2.697 1.00 0.00 N ATOM 125 CA ALA A 11 2.453 10.343 -2.402 1.00 0.00 C ATOM 126 C ALA A 11 1.468 11.424 -1.941 1.00 0.00 C ATOM 127 O ALA A 11 1.587 12.057 -0.909 1.00 0.00 O ATOM 128 CB ALA A 11 3.161 10.830 -3.664 1.00 0.00 C ATOM 0 H ALA A 11 0.615 9.320 -2.206 1.00 0.00 H new ATOM 0 HA ALA A 11 3.242 10.076 -1.699 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.839 11.645 -3.409 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.729 10.009 -4.102 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.422 11.184 -4.382 1.00 0.00 H new ATOM 134 N PHE A 12 0.494 11.566 -2.801 1.00 0.00 N ATOM 135 CA PHE A 12 -0.631 12.515 -2.645 1.00 0.00 C ATOM 136 C PHE A 12 -1.297 12.079 -1.347 1.00 0.00 C ATOM 137 O PHE A 12 -1.644 12.905 -0.537 1.00 0.00 O ATOM 138 CB PHE A 12 -1.504 12.327 -3.918 1.00 0.00 C ATOM 139 CG PHE A 12 -3.022 12.661 -3.880 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.727 13.227 -2.825 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.727 12.316 -5.020 1.00 0.00 C ATOM 142 CE1 PHE A 12 -5.092 13.427 -2.927 1.00 0.00 C ATOM 143 CE2 PHE A 12 -5.085 12.524 -5.112 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.767 13.078 -4.063 1.00 0.00 C ATOM 0 H PHE A 12 0.439 11.020 -3.661 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.390 13.575 -2.573 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.059 12.933 -4.708 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.410 11.285 -4.224 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.207 13.512 -1.922 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.201 11.875 -5.854 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.631 13.864 -2.099 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.613 12.249 -6.013 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.833 13.239 -4.132 1.00 0.00 H new ATOM 154 N PHE A 13 -1.438 10.786 -1.174 1.00 0.00 N ATOM 155 CA PHE A 13 -2.088 10.252 0.060 1.00 0.00 C ATOM 156 C PHE A 13 -1.589 10.926 1.352 1.00 0.00 C ATOM 157 O PHE A 13 -2.391 11.338 2.166 1.00 0.00 O ATOM 158 CB PHE A 13 -1.845 8.730 0.127 1.00 0.00 C ATOM 159 CG PHE A 13 -3.117 8.066 0.695 1.00 0.00 C ATOM 160 CD1 PHE A 13 -3.501 8.269 2.011 1.00 0.00 C ATOM 161 CD2 PHE A 13 -3.912 7.268 -0.114 1.00 0.00 C ATOM 162 CE1 PHE A 13 -4.653 7.690 2.504 1.00 0.00 C ATOM 163 CE2 PHE A 13 -5.063 6.689 0.379 1.00 0.00 C ATOM 164 CZ PHE A 13 -5.434 6.898 1.689 1.00 0.00 C ATOM 0 H PHE A 13 -1.129 10.077 -1.839 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.153 10.474 -0.005 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.620 8.336 -0.864 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.985 8.509 0.760 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.893 8.886 2.657 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.627 7.098 -1.142 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.943 7.858 3.531 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.674 6.071 -0.263 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.334 6.443 2.076 1.00 0.00 H new ATOM 174 N LEU A 14 -0.291 11.030 1.511 1.00 0.00 N ATOM 175 CA LEU A 14 0.282 11.668 2.740 1.00 0.00 C ATOM 176 C LEU A 14 -0.340 13.058 2.921 1.00 0.00 C ATOM 177 O LEU A 14 -0.988 13.371 3.900 1.00 0.00 O ATOM 178 CB LEU A 14 1.822 11.824 2.614 1.00 0.00 C ATOM 179 CG LEU A 14 2.657 10.509 2.468 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.197 9.377 3.409 1.00 0.00 C ATOM 181 CD2 LEU A 14 2.755 10.012 1.015 1.00 0.00 C ATOM 0 H LEU A 14 0.400 10.698 0.838 1.00 0.00 H new ATOM 0 HA LEU A 14 0.059 11.032 3.597 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.029 12.455 1.750 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.182 12.359 3.493 1.00 0.00 H new ATOM 0 HG LEU A 14 3.661 10.792 2.783 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.821 8.497 3.252 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.287 9.706 4.444 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.158 9.127 3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.347 9.097 0.983 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.755 9.811 0.631 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.233 10.775 0.401 1.00 0.00 H new ATOM 193 N PHE A 15 -0.100 13.860 1.924 1.00 0.00 N ATOM 194 CA PHE A 15 -0.615 15.253 1.899 1.00 0.00 C ATOM 195 C PHE A 15 -2.155 15.244 2.166 1.00 0.00 C ATOM 196 O PHE A 15 -2.642 15.953 3.026 1.00 0.00 O ATOM 197 CB PHE A 15 -0.098 15.772 0.507 1.00 0.00 C ATOM 198 CG PHE A 15 -1.011 16.673 -0.312 1.00 0.00 C ATOM 199 CD1 PHE A 15 -1.137 18.030 -0.064 1.00 0.00 C ATOM 200 CD2 PHE A 15 -1.715 16.110 -1.355 1.00 0.00 C ATOM 201 CE1 PHE A 15 -1.959 18.803 -0.865 1.00 0.00 C ATOM 202 CE2 PHE A 15 -2.522 16.879 -2.135 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.651 18.222 -1.904 1.00 0.00 C ATOM 0 H PHE A 15 0.447 13.599 1.104 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.270 15.936 2.675 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.834 16.311 0.678 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.144 14.902 -0.103 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.595 18.484 0.753 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.625 15.052 -1.554 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.058 19.862 -0.675 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.068 16.424 -2.948 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.292 18.822 -2.533 1.00 0.00 H new ATOM 213 N CYS A 16 -2.878 14.439 1.429 1.00 0.00 N ATOM 214 CA CYS A 16 -4.367 14.319 1.581 1.00 0.00 C ATOM 215 C CYS A 16 -4.788 14.038 3.022 1.00 0.00 C ATOM 216 O CYS A 16 -5.682 14.686 3.517 1.00 0.00 O ATOM 217 CB CYS A 16 -4.953 13.170 0.741 1.00 0.00 C ATOM 218 SG CYS A 16 -6.673 12.751 1.130 1.00 0.00 S ATOM 0 H CYS A 16 -2.487 13.839 0.703 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.747 15.284 1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.888 13.439 -0.313 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.336 12.283 0.883 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.066 11.776 0.365 1.00 0.00 H new ATOM 223 N SER A 17 -4.166 13.085 3.670 1.00 0.00 N ATOM 224 CA SER A 17 -4.556 12.785 5.080 1.00 0.00 C ATOM 225 C SER A 17 -4.443 14.034 5.970 1.00 0.00 C ATOM 226 O SER A 17 -5.270 14.269 6.831 1.00 0.00 O ATOM 227 CB SER A 17 -3.655 11.644 5.632 1.00 0.00 C ATOM 228 OG SER A 17 -2.332 12.146 5.742 1.00 0.00 O ATOM 0 H SER A 17 -3.415 12.509 3.289 1.00 0.00 H new ATOM 0 HA SER A 17 -5.598 12.466 5.092 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.017 11.308 6.604 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.681 10.781 4.966 1.00 0.00 H new ATOM 0 HG SER A 17 -2.010 12.417 4.857 1.00 0.00 H new ATOM 234 N GLU A 18 -3.409 14.787 5.707 1.00 0.00 N ATOM 235 CA GLU A 18 -3.127 16.042 6.457 1.00 0.00 C ATOM 236 C GLU A 18 -4.053 17.193 5.992 1.00 0.00 C ATOM 237 O GLU A 18 -4.086 18.254 6.585 1.00 0.00 O ATOM 238 CB GLU A 18 -1.655 16.372 6.216 1.00 0.00 C ATOM 239 CG GLU A 18 -1.226 17.561 7.093 1.00 0.00 C ATOM 240 CD GLU A 18 0.293 17.783 6.950 1.00 0.00 C ATOM 241 OE1 GLU A 18 1.022 16.903 7.383 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.645 18.821 6.415 1.00 0.00 O ATOM 0 H GLU A 18 -2.727 14.575 4.979 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.322 15.913 7.522 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -1.038 15.502 6.443 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.496 16.610 5.164 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.765 18.460 6.795 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.480 17.368 8.135 1.00 0.00 H new ATOM 249 N TYR A 19 -4.784 16.935 4.939 1.00 0.00 N ATOM 250 CA TYR A 19 -5.736 17.931 4.355 1.00 0.00 C ATOM 251 C TYR A 19 -7.179 17.663 4.771 1.00 0.00 C ATOM 252 O TYR A 19 -7.904 18.588 5.076 1.00 0.00 O ATOM 253 CB TYR A 19 -5.631 17.873 2.826 1.00 0.00 C ATOM 254 CG TYR A 19 -4.752 19.021 2.347 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.404 19.007 2.624 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.282 20.071 1.630 1.00 0.00 C ATOM 257 CE1 TYR A 19 -2.592 20.028 2.195 1.00 0.00 C ATOM 258 CE2 TYR A 19 -4.476 21.093 1.198 1.00 0.00 C ATOM 259 CZ TYR A 19 -3.122 21.083 1.476 1.00 0.00 C ATOM 260 OH TYR A 19 -2.314 22.118 1.049 1.00 0.00 O ATOM 0 H TYR A 19 -4.760 16.044 4.442 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.465 18.918 4.730 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.208 16.918 2.513 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.622 17.944 2.377 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.981 18.186 3.184 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.339 20.090 1.407 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.536 20.007 2.420 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.902 21.911 0.637 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.853 22.772 0.558 1.00 0.00 H new ATOM 270 N ARG A 20 -7.539 16.405 4.758 1.00 0.00 N ATOM 271 CA ARG A 20 -8.907 15.939 5.132 1.00 0.00 C ATOM 272 C ARG A 20 -9.663 16.935 6.033 1.00 0.00 C ATOM 273 O ARG A 20 -10.554 17.590 5.544 1.00 0.00 O ATOM 274 CB ARG A 20 -8.769 14.553 5.824 1.00 0.00 C ATOM 275 CG ARG A 20 -8.625 13.429 4.783 1.00 0.00 C ATOM 276 CD ARG A 20 -8.462 12.108 5.548 1.00 0.00 C ATOM 277 NE ARG A 20 -8.495 10.984 4.570 1.00 0.00 N ATOM 278 CZ ARG A 20 -9.452 10.100 4.650 1.00 0.00 C ATOM 279 NH1 ARG A 20 -9.478 9.293 5.676 1.00 0.00 N ATOM 280 NH2 ARG A 20 -10.345 10.063 3.703 1.00 0.00 N ATOM 0 H ARG A 20 -6.909 15.649 4.490 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.506 15.861 4.225 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.901 14.556 6.483 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.643 14.366 6.448 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.501 13.391 4.136 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.762 13.609 4.141 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.521 12.103 6.098 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.260 11.995 6.281 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.779 10.907 3.848 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.759 9.360 6.396 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.217 8.595 5.757 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.287 10.716 2.921 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.103 9.381 3.743 1.00 0.00 H new ATOM 294 N PRO A 21 -9.297 17.064 7.291 1.00 0.00 N ATOM 295 CA PRO A 21 -10.115 17.782 8.313 1.00 0.00 C ATOM 296 C PRO A 21 -10.266 19.289 8.019 1.00 0.00 C ATOM 297 O PRO A 21 -11.138 19.952 8.550 1.00 0.00 O ATOM 298 CB PRO A 21 -9.379 17.493 9.611 1.00 0.00 C ATOM 299 CG PRO A 21 -7.909 17.462 9.137 1.00 0.00 C ATOM 300 CD PRO A 21 -8.030 16.561 7.904 1.00 0.00 C ATOM 0 HA PRO A 21 -11.151 17.443 8.336 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.551 18.266 10.360 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.686 16.546 10.054 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.533 18.455 8.889 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.240 17.046 9.890 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.178 16.668 7.232 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.094 15.506 8.171 1.00 0.00 H new ATOM 308 N LYS A 22 -9.395 19.761 7.166 1.00 0.00 N ATOM 309 CA LYS A 22 -9.356 21.191 6.752 1.00 0.00 C ATOM 310 C LYS A 22 -10.337 21.480 5.612 1.00 0.00 C ATOM 311 O LYS A 22 -10.972 22.518 5.615 1.00 0.00 O ATOM 312 CB LYS A 22 -7.914 21.515 6.300 1.00 0.00 C ATOM 313 CG LYS A 22 -7.741 23.008 5.915 1.00 0.00 C ATOM 314 CD LYS A 22 -6.415 23.206 5.125 1.00 0.00 C ATOM 315 CE LYS A 22 -5.176 22.778 5.943 1.00 0.00 C ATOM 316 NZ LYS A 22 -5.066 23.602 7.181 1.00 0.00 N ATOM 0 H LYS A 22 -8.679 19.186 6.722 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.652 21.815 7.595 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.219 21.266 7.102 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.653 20.889 5.447 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.586 23.336 5.310 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.734 23.625 6.814 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.455 22.628 4.201 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.316 24.254 4.842 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.251 21.723 6.205 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.275 22.893 5.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.147 23.426 7.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.144 24.610 6.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.831 23.346 7.838 1.00 0.00 H new ATOM 330 N ILE A 23 -10.463 20.567 4.681 1.00 0.00 N ATOM 331 CA ILE A 23 -11.404 20.833 3.548 1.00 0.00 C ATOM 332 C ILE A 23 -12.770 20.388 4.018 1.00 0.00 C ATOM 333 O ILE A 23 -13.777 20.992 3.733 1.00 0.00 O ATOM 334 CB ILE A 23 -11.050 20.013 2.282 1.00 0.00 C ATOM 335 CG1 ILE A 23 -9.523 19.830 2.146 1.00 0.00 C ATOM 336 CG2 ILE A 23 -11.551 20.850 1.065 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.258 18.912 0.949 1.00 0.00 C ATOM 0 H ILE A 23 -9.971 19.674 4.653 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.355 21.889 3.283 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.508 19.025 2.335 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.036 20.794 2.001 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -9.109 19.397 3.057 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.327 20.318 0.140 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -12.628 21.000 1.145 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.049 21.818 1.057 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.184 18.767 0.832 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.738 17.948 1.117 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.663 19.367 0.045 1.00 0.00 H new ATOM 349 N LYS A 24 -12.714 19.317 4.742 1.00 0.00 N ATOM 350 CA LYS A 24 -13.893 18.655 5.344 1.00 0.00 C ATOM 351 C LYS A 24 -14.457 19.508 6.487 1.00 0.00 C ATOM 352 O LYS A 24 -15.606 19.374 6.857 1.00 0.00 O ATOM 353 CB LYS A 24 -13.377 17.323 5.803 1.00 0.00 C ATOM 354 CG LYS A 24 -14.504 16.392 6.293 1.00 0.00 C ATOM 355 CD LYS A 24 -13.970 14.942 6.399 1.00 0.00 C ATOM 356 CE LYS A 24 -13.647 14.381 4.991 1.00 0.00 C ATOM 357 NZ LYS A 24 -14.878 14.370 4.147 1.00 0.00 N ATOM 0 H LYS A 24 -11.836 18.843 4.954 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.725 18.531 4.650 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.843 16.842 4.984 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.658 17.473 6.608 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.870 16.727 7.263 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.347 16.430 5.603 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -13.074 14.922 7.020 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -14.711 14.310 6.888 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.877 14.990 4.517 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -13.247 13.371 5.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.745 13.718 3.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -15.688 14.057 4.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -15.059 15.328 3.785 1.00 0.00 H new ATOM 371 N GLY A 25 -13.614 20.366 7.000 1.00 0.00 N ATOM 372 CA GLY A 25 -14.018 21.266 8.120 1.00 0.00 C ATOM 373 C GLY A 25 -14.735 22.501 7.566 1.00 0.00 C ATOM 374 O GLY A 25 -15.694 22.974 8.146 1.00 0.00 O ATOM 0 H GLY A 25 -12.651 20.482 6.686 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.674 20.732 8.808 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.139 21.570 8.689 1.00 0.00 H new ATOM 378 N GLU A 26 -14.240 22.975 6.453 1.00 0.00 N ATOM 379 CA GLU A 26 -14.819 24.174 5.778 1.00 0.00 C ATOM 380 C GLU A 26 -16.018 23.805 4.896 1.00 0.00 C ATOM 381 O GLU A 26 -17.033 24.474 4.896 1.00 0.00 O ATOM 382 CB GLU A 26 -13.731 24.823 4.908 1.00 0.00 C ATOM 383 CG GLU A 26 -12.506 25.247 5.749 1.00 0.00 C ATOM 384 CD GLU A 26 -12.818 26.488 6.606 1.00 0.00 C ATOM 385 OE1 GLU A 26 -13.505 26.320 7.600 1.00 0.00 O ATOM 386 OE2 GLU A 26 -12.350 27.543 6.209 1.00 0.00 O ATOM 0 H GLU A 26 -13.437 22.570 5.971 1.00 0.00 H new ATOM 0 HA GLU A 26 -15.168 24.866 6.545 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.417 24.122 4.135 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -14.143 25.695 4.400 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -12.203 24.423 6.395 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -11.665 25.460 5.089 1.00 0.00 H new ATOM 393 N HIS A 27 -15.839 22.736 4.169 1.00 0.00 N ATOM 394 CA HIS A 27 -16.863 22.196 3.234 1.00 0.00 C ATOM 395 C HIS A 27 -17.196 20.730 3.580 1.00 0.00 C ATOM 396 O HIS A 27 -16.738 19.818 2.918 1.00 0.00 O ATOM 397 CB HIS A 27 -16.304 22.299 1.792 1.00 0.00 C ATOM 398 CG HIS A 27 -15.667 23.682 1.604 1.00 0.00 C ATOM 399 ND1 HIS A 27 -16.314 24.799 1.590 1.00 0.00 N ATOM 400 CD2 HIS A 27 -14.341 24.045 1.426 1.00 0.00 C ATOM 401 CE1 HIS A 27 -15.482 25.778 1.418 1.00 0.00 C ATOM 402 NE2 HIS A 27 -14.247 25.355 1.314 1.00 0.00 N ATOM 0 H HIS A 27 -14.978 22.189 4.189 1.00 0.00 H new ATOM 0 HA HIS A 27 -17.784 22.772 3.320 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -15.565 21.517 1.617 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -17.103 22.150 1.066 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -13.509 23.357 1.385 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -15.772 26.817 1.367 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.404 25.913 1.177 1.00 0.00 H new ATOM 410 N PRO A 28 -17.985 20.536 4.612 1.00 0.00 N ATOM 411 CA PRO A 28 -18.623 19.222 4.909 1.00 0.00 C ATOM 412 C PRO A 28 -19.834 19.031 3.971 1.00 0.00 C ATOM 413 O PRO A 28 -20.922 18.689 4.390 1.00 0.00 O ATOM 414 CB PRO A 28 -18.972 19.343 6.390 1.00 0.00 C ATOM 415 CG PRO A 28 -19.403 20.833 6.487 1.00 0.00 C ATOM 416 CD PRO A 28 -18.345 21.571 5.620 1.00 0.00 C ATOM 0 HA PRO A 28 -18.006 18.340 4.737 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -19.775 18.664 6.679 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -18.120 19.120 7.032 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -20.412 20.985 6.105 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -19.396 21.187 7.518 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -18.754 22.468 5.154 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -17.482 21.883 6.209 1.00 0.00 H new ATOM 424 N GLY A 29 -19.565 19.268 2.712 1.00 0.00 N ATOM 425 CA GLY A 29 -20.561 19.152 1.618 1.00 0.00 C ATOM 426 C GLY A 29 -19.999 18.251 0.510 1.00 0.00 C ATOM 427 O GLY A 29 -20.755 17.658 -0.235 1.00 0.00 O ATOM 0 H GLY A 29 -18.641 19.553 2.389 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -21.493 18.737 2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.793 20.138 1.217 1.00 0.00 H new ATOM 431 N LEU A 30 -18.691 18.176 0.433 1.00 0.00 N ATOM 432 CA LEU A 30 -18.024 17.338 -0.599 1.00 0.00 C ATOM 433 C LEU A 30 -18.181 15.842 -0.288 1.00 0.00 C ATOM 434 O LEU A 30 -18.621 15.449 0.774 1.00 0.00 O ATOM 435 CB LEU A 30 -16.514 17.674 -0.648 1.00 0.00 C ATOM 436 CG LEU A 30 -16.219 19.177 -0.857 1.00 0.00 C ATOM 437 CD1 LEU A 30 -14.696 19.398 -1.006 1.00 0.00 C ATOM 438 CD2 LEU A 30 -16.962 19.777 -2.069 1.00 0.00 C ATOM 0 H LEU A 30 -18.052 18.671 1.055 1.00 0.00 H new ATOM 0 HA LEU A 30 -18.495 17.553 -1.558 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.048 17.347 0.281 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -16.050 17.106 -1.455 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.589 19.698 0.026 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -14.495 20.459 -1.153 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -14.189 19.054 -0.105 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -14.329 18.837 -1.865 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -16.713 20.834 -2.162 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -16.661 19.253 -2.976 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -18.037 19.669 -1.927 1.00 0.00 H new ATOM 450 N SER A 31 -17.789 15.072 -1.266 1.00 0.00 N ATOM 451 CA SER A 31 -17.832 13.588 -1.207 1.00 0.00 C ATOM 452 C SER A 31 -16.387 13.102 -1.242 1.00 0.00 C ATOM 453 O SER A 31 -15.467 13.885 -1.368 1.00 0.00 O ATOM 454 CB SER A 31 -18.577 13.030 -2.426 1.00 0.00 C ATOM 455 OG SER A 31 -17.772 13.391 -3.543 1.00 0.00 O ATOM 0 H SER A 31 -17.423 15.434 -2.146 1.00 0.00 H new ATOM 0 HA SER A 31 -18.348 13.256 -0.306 1.00 0.00 H new ATOM 0 HB2 SER A 31 -18.694 11.949 -2.356 1.00 0.00 H new ATOM 0 HB3 SER A 31 -19.578 13.455 -2.506 1.00 0.00 H new ATOM 0 HG SER A 31 -18.117 14.217 -3.942 1.00 0.00 H new ATOM 461 N ILE A 32 -16.228 11.810 -1.143 1.00 0.00 N ATOM 462 CA ILE A 32 -14.864 11.216 -1.172 1.00 0.00 C ATOM 463 C ILE A 32 -14.297 11.295 -2.603 1.00 0.00 C ATOM 464 O ILE A 32 -13.176 10.911 -2.858 1.00 0.00 O ATOM 465 CB ILE A 32 -15.011 9.772 -0.683 1.00 0.00 C ATOM 466 CG1 ILE A 32 -13.639 9.107 -0.443 1.00 0.00 C ATOM 467 CG2 ILE A 32 -15.812 8.918 -1.704 1.00 0.00 C ATOM 468 CD1 ILE A 32 -12.826 9.855 0.642 1.00 0.00 C ATOM 0 H ILE A 32 -16.989 11.138 -1.043 1.00 0.00 H new ATOM 0 HA ILE A 32 -14.163 11.751 -0.531 1.00 0.00 H new ATOM 0 HB ILE A 32 -15.551 9.816 0.263 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -13.784 8.070 -0.140 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -13.074 9.090 -1.375 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -15.902 7.897 -1.333 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -16.806 9.345 -1.835 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -15.291 8.911 -2.661 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -11.866 9.359 0.784 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -12.659 10.885 0.326 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -13.380 9.849 1.581 1.00 0.00 H new ATOM 480 N GLY A 33 -15.127 11.801 -3.476 1.00 0.00 N ATOM 481 CA GLY A 33 -14.760 11.965 -4.918 1.00 0.00 C ATOM 482 C GLY A 33 -14.542 13.443 -5.259 1.00 0.00 C ATOM 483 O GLY A 33 -14.156 13.771 -6.363 1.00 0.00 O ATOM 0 H GLY A 33 -16.069 12.116 -3.245 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.853 11.400 -5.134 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.549 11.554 -5.548 1.00 0.00 H new ATOM 487 N ASP A 34 -14.785 14.287 -4.291 1.00 0.00 N ATOM 488 CA ASP A 34 -14.627 15.760 -4.452 1.00 0.00 C ATOM 489 C ASP A 34 -13.422 16.155 -3.639 1.00 0.00 C ATOM 490 O ASP A 34 -12.551 16.852 -4.111 1.00 0.00 O ATOM 491 CB ASP A 34 -15.885 16.449 -3.932 1.00 0.00 C ATOM 492 CG ASP A 34 -17.018 16.418 -4.973 1.00 0.00 C ATOM 493 OD1 ASP A 34 -17.290 15.342 -5.482 1.00 0.00 O ATOM 494 OD2 ASP A 34 -17.560 17.485 -5.203 1.00 0.00 O ATOM 0 H ASP A 34 -15.098 14.003 -3.363 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.489 16.049 -5.494 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.217 15.959 -3.017 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.655 17.483 -3.675 1.00 0.00 H new ATOM 499 N VAL A 35 -13.405 15.695 -2.424 1.00 0.00 N ATOM 500 CA VAL A 35 -12.272 15.992 -1.505 1.00 0.00 C ATOM 501 C VAL A 35 -11.015 15.413 -2.176 1.00 0.00 C ATOM 502 O VAL A 35 -9.926 15.937 -2.068 1.00 0.00 O ATOM 503 CB VAL A 35 -12.580 15.305 -0.155 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.386 15.415 0.799 1.00 0.00 C ATOM 505 CG2 VAL A 35 -13.797 15.976 0.521 1.00 0.00 C ATOM 0 H VAL A 35 -14.140 15.115 -2.020 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.123 17.055 -1.317 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.791 14.256 -0.361 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.627 14.924 1.742 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.517 14.933 0.351 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.163 16.466 0.984 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -14.003 15.483 1.471 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.580 17.029 0.699 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.668 15.890 -0.129 1.00 0.00 H new ATOM 515 N ALA A 36 -11.259 14.335 -2.875 1.00 0.00 N ATOM 516 CA ALA A 36 -10.210 13.591 -3.605 1.00 0.00 C ATOM 517 C ALA A 36 -9.900 14.195 -4.966 1.00 0.00 C ATOM 518 O ALA A 36 -8.741 14.389 -5.269 1.00 0.00 O ATOM 519 CB ALA A 36 -10.692 12.166 -3.762 1.00 0.00 C ATOM 0 H ALA A 36 -12.190 13.929 -2.968 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.281 13.638 -3.036 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.941 11.585 -4.298 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.856 11.727 -2.778 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.626 12.158 -4.323 1.00 0.00 H new ATOM 525 N LYS A 37 -10.895 14.485 -5.765 1.00 0.00 N ATOM 526 CA LYS A 37 -10.568 15.079 -7.096 1.00 0.00 C ATOM 527 C LYS A 37 -10.141 16.543 -6.983 1.00 0.00 C ATOM 528 O LYS A 37 -9.472 17.046 -7.865 1.00 0.00 O ATOM 529 CB LYS A 37 -11.791 14.981 -8.030 1.00 0.00 C ATOM 530 CG LYS A 37 -11.922 13.523 -8.530 1.00 0.00 C ATOM 531 CD LYS A 37 -13.104 13.410 -9.520 1.00 0.00 C ATOM 532 CE LYS A 37 -13.070 12.037 -10.220 1.00 0.00 C ATOM 533 NZ LYS A 37 -13.132 10.933 -9.221 1.00 0.00 N ATOM 0 H LYS A 37 -11.885 14.343 -5.565 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.732 14.513 -7.506 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.695 15.281 -7.500 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.676 15.661 -8.874 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.998 13.212 -9.017 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.079 12.852 -7.685 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.048 13.534 -8.989 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.047 14.208 -10.261 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.908 11.955 -10.912 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.159 11.948 -10.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.312 10.033 -9.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.228 10.875 -8.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.900 11.120 -8.545 1.00 0.00 H new ATOM 547 N LYS A 38 -10.513 17.196 -5.913 1.00 0.00 N ATOM 548 CA LYS A 38 -10.135 18.617 -5.752 1.00 0.00 C ATOM 549 C LYS A 38 -8.719 18.685 -5.205 1.00 0.00 C ATOM 550 O LYS A 38 -7.898 19.372 -5.776 1.00 0.00 O ATOM 551 CB LYS A 38 -11.116 19.304 -4.779 1.00 0.00 C ATOM 552 CG LYS A 38 -10.859 20.829 -4.780 1.00 0.00 C ATOM 553 CD LYS A 38 -11.884 21.524 -3.859 1.00 0.00 C ATOM 554 CE LYS A 38 -11.680 23.049 -3.945 1.00 0.00 C ATOM 555 NZ LYS A 38 -12.654 23.743 -3.054 1.00 0.00 N ATOM 0 H LYS A 38 -11.061 16.801 -5.149 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.179 19.130 -6.713 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.144 19.097 -5.076 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.988 18.903 -3.773 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.846 21.038 -4.437 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.940 21.222 -5.794 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.899 21.262 -4.159 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.758 21.184 -2.831 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.661 23.305 -3.654 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.812 23.385 -4.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.511 24.771 -3.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.623 23.510 -3.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -12.508 23.433 -2.072 1.00 0.00 H new ATOM 569 N LEU A 39 -8.435 17.972 -4.141 1.00 0.00 N ATOM 570 CA LEU A 39 -7.054 18.046 -3.603 1.00 0.00 C ATOM 571 C LEU A 39 -6.131 17.201 -4.501 1.00 0.00 C ATOM 572 O LEU A 39 -4.968 17.523 -4.635 1.00 0.00 O ATOM 573 CB LEU A 39 -7.212 17.611 -2.098 1.00 0.00 C ATOM 574 CG LEU A 39 -6.739 16.218 -1.737 1.00 0.00 C ATOM 575 CD1 LEU A 39 -5.245 16.323 -1.551 1.00 0.00 C ATOM 576 CD2 LEU A 39 -7.315 15.805 -0.368 1.00 0.00 C ATOM 0 H LEU A 39 -9.081 17.362 -3.640 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.572 19.023 -3.614 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.669 18.325 -1.479 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.265 17.692 -1.829 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.040 15.503 -2.503 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.842 15.345 -1.288 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.786 16.667 -2.478 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.027 17.033 -0.753 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.970 14.802 -0.116 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.979 16.507 0.395 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.404 15.813 -0.414 1.00 0.00 H new ATOM 588 N GLY A 40 -6.628 16.154 -5.111 1.00 0.00 N ATOM 589 CA GLY A 40 -5.740 15.331 -5.996 1.00 0.00 C ATOM 590 C GLY A 40 -5.242 16.203 -7.144 1.00 0.00 C ATOM 591 O GLY A 40 -4.102 16.096 -7.550 1.00 0.00 O ATOM 0 H GLY A 40 -7.594 15.835 -5.038 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.897 14.941 -5.426 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.287 14.472 -6.385 1.00 0.00 H new ATOM 595 N GLU A 41 -6.094 17.057 -7.654 1.00 0.00 N ATOM 596 CA GLU A 41 -5.625 17.921 -8.765 1.00 0.00 C ATOM 597 C GLU A 41 -4.550 18.828 -8.194 1.00 0.00 C ATOM 598 O GLU A 41 -3.496 18.962 -8.782 1.00 0.00 O ATOM 599 CB GLU A 41 -6.758 18.781 -9.306 1.00 0.00 C ATOM 600 CG GLU A 41 -7.690 17.950 -10.214 1.00 0.00 C ATOM 601 CD GLU A 41 -6.919 17.456 -11.456 1.00 0.00 C ATOM 602 OE1 GLU A 41 -6.471 18.309 -12.207 1.00 0.00 O ATOM 603 OE2 GLU A 41 -6.820 16.248 -11.591 1.00 0.00 O ATOM 0 H GLU A 41 -7.061 17.188 -7.358 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.251 17.305 -9.582 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.329 19.201 -8.478 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.348 19.620 -9.868 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -8.086 17.099 -9.660 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -8.543 18.554 -10.523 1.00 0.00 H new ATOM 610 N MET A 42 -4.842 19.418 -7.055 1.00 0.00 N ATOM 611 CA MET A 42 -3.848 20.331 -6.416 1.00 0.00 C ATOM 612 C MET A 42 -2.497 19.637 -6.384 1.00 0.00 C ATOM 613 O MET A 42 -1.512 20.202 -6.794 1.00 0.00 O ATOM 614 CB MET A 42 -4.300 20.650 -5.022 1.00 0.00 C ATOM 615 CG MET A 42 -5.633 21.433 -5.093 1.00 0.00 C ATOM 616 SD MET A 42 -5.593 23.128 -5.733 1.00 0.00 S ATOM 617 CE MET A 42 -6.224 22.802 -7.402 1.00 0.00 C ATOM 0 H MET A 42 -5.720 19.305 -6.547 1.00 0.00 H new ATOM 0 HA MET A 42 -3.764 21.258 -6.983 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.432 19.732 -4.449 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.543 21.241 -4.506 1.00 0.00 H new ATOM 0 HG2 MET A 42 -6.324 20.859 -5.710 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.055 21.466 -4.088 1.00 0.00 H new ATOM 0 HE1 MET A 42 -5.846 23.560 -8.088 1.00 0.00 H new ATOM 0 HE2 MET A 42 -5.892 21.817 -7.730 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.314 22.833 -7.392 1.00 0.00 H new ATOM 627 N TRP A 43 -2.502 18.433 -5.886 1.00 0.00 N ATOM 628 CA TRP A 43 -1.280 17.592 -5.787 1.00 0.00 C ATOM 629 C TRP A 43 -0.509 17.609 -7.099 1.00 0.00 C ATOM 630 O TRP A 43 0.675 17.892 -7.113 1.00 0.00 O ATOM 631 CB TRP A 43 -1.703 16.169 -5.458 1.00 0.00 C ATOM 632 CG TRP A 43 -0.503 15.257 -5.531 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.286 14.382 -6.533 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.489 15.197 -4.636 1.00 0.00 C ATOM 635 NE1 TRP A 43 0.858 13.833 -6.175 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.412 14.250 -5.044 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.671 15.913 -3.461 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.534 14.016 -4.255 1.00 0.00 C ATOM 639 CZ3 TRP A 43 1.788 15.676 -2.672 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.723 14.726 -3.074 1.00 0.00 C ATOM 0 H TRP A 43 -3.343 17.980 -5.528 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.629 17.986 -5.006 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.142 16.130 -4.461 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.470 15.835 -6.157 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.892 14.182 -7.404 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.301 13.114 -6.747 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.056 16.654 -3.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.262 13.279 -4.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.931 16.225 -1.753 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.597 14.540 -2.467 1.00 0.00 H new ATOM 651 N ASN A 44 -1.234 17.304 -8.151 1.00 0.00 N ATOM 652 CA ASN A 44 -0.578 17.275 -9.493 1.00 0.00 C ATOM 653 C ASN A 44 0.184 18.588 -9.754 1.00 0.00 C ATOM 654 O ASN A 44 1.175 18.597 -10.459 1.00 0.00 O ATOM 655 CB ASN A 44 -1.683 16.977 -10.602 1.00 0.00 C ATOM 656 CG ASN A 44 -2.267 18.173 -11.377 1.00 0.00 C ATOM 657 OD1 ASN A 44 -3.561 18.357 -11.368 1.00 0.00 O flip ATOM 658 ND2 ASN A 44 -1.559 18.939 -11.999 1.00 0.00 N flip ATOM 0 H ASN A 44 -2.229 17.079 -8.139 1.00 0.00 H new ATOM 0 HA ASN A 44 0.164 16.478 -9.531 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -1.251 16.287 -11.327 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.509 16.456 -10.119 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -0.548 18.803 -12.012 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.975 19.718 -12.509 1.00 0.00 H new ATOM 665 N ASN A 45 -0.325 19.648 -9.167 1.00 0.00 N ATOM 666 CA ASN A 45 0.279 21.017 -9.287 1.00 0.00 C ATOM 667 C ASN A 45 0.470 21.703 -7.893 1.00 0.00 C ATOM 668 O ASN A 45 0.197 22.883 -7.765 1.00 0.00 O ATOM 669 CB ASN A 45 -0.663 21.842 -10.195 1.00 0.00 C ATOM 670 CG ASN A 45 -2.065 21.905 -9.553 1.00 0.00 C ATOM 671 OD1 ASN A 45 -3.039 21.202 -10.054 1.00 0.00 O flip ATOM 672 ND2 ASN A 45 -2.288 22.595 -8.578 1.00 0.00 N flip ATOM 0 H ASN A 45 -1.165 19.618 -8.589 1.00 0.00 H new ATOM 0 HA ASN A 45 1.278 20.950 -9.718 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -0.267 22.848 -10.330 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.723 21.388 -11.184 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.541 23.155 -8.168 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.223 22.614 -8.170 1.00 0.00 H new ATOM 679 N THR A 46 0.943 20.990 -6.886 1.00 0.00 N ATOM 680 CA THR A 46 1.116 21.648 -5.537 1.00 0.00 C ATOM 681 C THR A 46 2.310 22.601 -5.604 1.00 0.00 C ATOM 682 O THR A 46 2.183 23.774 -5.311 1.00 0.00 O ATOM 683 CB THR A 46 1.314 20.531 -4.406 1.00 0.00 C ATOM 684 OG1 THR A 46 1.581 21.265 -3.215 1.00 0.00 O ATOM 685 CG2 THR A 46 2.524 19.575 -4.555 1.00 0.00 C ATOM 0 H THR A 46 1.211 20.007 -6.935 1.00 0.00 H new ATOM 0 HA THR A 46 0.226 22.222 -5.277 1.00 0.00 H new ATOM 0 HB THR A 46 0.424 19.903 -4.442 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.713 20.642 -2.470 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.537 18.872 -3.722 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.440 19.026 -5.493 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.447 20.154 -4.555 1.00 0.00 H new ATOM 693 N ALA A 47 3.428 22.055 -5.984 1.00 0.00 N ATOM 694 CA ALA A 47 4.682 22.840 -6.109 1.00 0.00 C ATOM 695 C ALA A 47 5.596 22.053 -7.042 1.00 0.00 C ATOM 696 O ALA A 47 6.089 22.573 -8.022 1.00 0.00 O ATOM 697 CB ALA A 47 5.363 23.000 -4.736 1.00 0.00 C ATOM 0 H ALA A 47 3.526 21.067 -6.220 1.00 0.00 H new ATOM 0 HA ALA A 47 4.473 23.838 -6.494 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.280 23.578 -4.850 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.689 23.519 -4.054 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.602 22.016 -4.332 1.00 0.00 H new ATOM 703 N ALA A 48 5.752 20.814 -6.640 1.00 0.00 N ATOM 704 CA ALA A 48 6.586 19.750 -7.293 1.00 0.00 C ATOM 705 C ALA A 48 7.777 19.606 -6.340 1.00 0.00 C ATOM 706 O ALA A 48 8.391 18.565 -6.220 1.00 0.00 O ATOM 707 CB ALA A 48 7.115 20.148 -8.699 1.00 0.00 C ATOM 0 H ALA A 48 5.286 20.469 -5.801 1.00 0.00 H new ATOM 0 HA ALA A 48 6.001 18.844 -7.451 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.709 19.331 -9.109 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.273 20.352 -9.360 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.735 21.041 -8.615 1.00 0.00 H new ATOM 713 N ASP A 49 8.038 20.710 -5.681 1.00 0.00 N ATOM 714 CA ASP A 49 9.136 20.842 -4.693 1.00 0.00 C ATOM 715 C ASP A 49 8.509 20.759 -3.278 1.00 0.00 C ATOM 716 O ASP A 49 9.132 21.099 -2.290 1.00 0.00 O ATOM 717 CB ASP A 49 9.807 22.205 -4.970 1.00 0.00 C ATOM 718 CG ASP A 49 10.953 22.497 -3.984 1.00 0.00 C ATOM 719 OD1 ASP A 49 11.904 21.731 -4.006 1.00 0.00 O ATOM 720 OD2 ASP A 49 10.814 23.472 -3.263 1.00 0.00 O ATOM 0 H ASP A 49 7.498 21.567 -5.802 1.00 0.00 H new ATOM 0 HA ASP A 49 9.889 20.057 -4.764 1.00 0.00 H new ATOM 0 HB2 ASP A 49 10.194 22.218 -5.989 1.00 0.00 H new ATOM 0 HB3 ASP A 49 9.061 22.996 -4.902 1.00 0.00 H new ATOM 725 N ASP A 50 7.279 20.298 -3.240 1.00 0.00 N ATOM 726 CA ASP A 50 6.502 20.139 -1.965 1.00 0.00 C ATOM 727 C ASP A 50 6.010 18.685 -1.924 1.00 0.00 C ATOM 728 O ASP A 50 5.552 18.191 -0.911 1.00 0.00 O ATOM 729 CB ASP A 50 5.318 21.133 -1.981 1.00 0.00 C ATOM 730 CG ASP A 50 4.473 21.037 -0.695 1.00 0.00 C ATOM 731 OD1 ASP A 50 3.632 20.152 -0.644 1.00 0.00 O ATOM 732 OD2 ASP A 50 4.719 21.856 0.175 1.00 0.00 O ATOM 0 H ASP A 50 6.763 20.015 -4.073 1.00 0.00 H new ATOM 0 HA ASP A 50 7.105 20.349 -1.082 1.00 0.00 H new ATOM 0 HB2 ASP A 50 5.698 22.149 -2.092 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.687 20.933 -2.847 1.00 0.00 H new ATOM 737 N LYS A 51 6.138 18.043 -3.058 1.00 0.00 N ATOM 738 CA LYS A 51 5.720 16.627 -3.219 1.00 0.00 C ATOM 739 C LYS A 51 6.904 15.831 -2.729 1.00 0.00 C ATOM 740 O LYS A 51 6.735 14.999 -1.870 1.00 0.00 O ATOM 741 CB LYS A 51 5.464 16.304 -4.697 1.00 0.00 C ATOM 742 CG LYS A 51 4.452 17.308 -5.234 1.00 0.00 C ATOM 743 CD LYS A 51 4.210 17.151 -6.738 1.00 0.00 C ATOM 744 CE LYS A 51 3.352 15.947 -7.065 1.00 0.00 C ATOM 745 NZ LYS A 51 4.117 14.676 -6.922 1.00 0.00 N ATOM 0 H LYS A 51 6.528 18.461 -3.903 1.00 0.00 H new ATOM 0 HA LYS A 51 4.800 16.407 -2.677 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.393 16.359 -5.265 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.085 15.288 -4.804 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.508 17.186 -4.703 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.805 18.319 -5.030 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.729 18.051 -7.121 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.168 17.060 -7.249 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.485 15.927 -6.405 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.975 16.033 -8.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.914 14.056 -7.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 5.135 14.885 -6.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.836 14.199 -6.041 1.00 0.00 H new ATOM 759 N GLN A 52 8.049 16.117 -3.302 1.00 0.00 N ATOM 760 CA GLN A 52 9.335 15.440 -2.948 1.00 0.00 C ATOM 761 C GLN A 52 9.347 14.798 -1.539 1.00 0.00 C ATOM 762 O GLN A 52 9.573 13.612 -1.464 1.00 0.00 O ATOM 763 CB GLN A 52 10.475 16.498 -3.092 1.00 0.00 C ATOM 764 CG GLN A 52 11.734 15.856 -3.715 1.00 0.00 C ATOM 765 CD GLN A 52 11.498 15.416 -5.181 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.341 15.615 -5.757 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 12.384 14.882 -5.819 1.00 0.00 N flip ATOM 0 H GLN A 52 8.146 16.823 -4.032 1.00 0.00 H new ATOM 0 HA GLN A 52 9.478 14.601 -3.629 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.135 17.325 -3.715 1.00 0.00 H new ATOM 0 HB3 GLN A 52 10.718 16.915 -2.115 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.559 16.567 -3.679 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.032 14.992 -3.121 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.294 14.717 -5.389 1.00 0.00 H new ATOM 0 HE22 GLN A 52 12.217 14.599 -6.785 1.00 0.00 H new ATOM 776 N PRO A 53 9.110 15.531 -0.469 1.00 0.00 N ATOM 777 CA PRO A 53 8.986 14.948 0.905 1.00 0.00 C ATOM 778 C PRO A 53 8.013 13.761 1.018 1.00 0.00 C ATOM 779 O PRO A 53 8.371 12.694 1.475 1.00 0.00 O ATOM 780 CB PRO A 53 8.570 16.141 1.779 1.00 0.00 C ATOM 781 CG PRO A 53 7.933 17.118 0.765 1.00 0.00 C ATOM 782 CD PRO A 53 8.899 17.007 -0.421 1.00 0.00 C ATOM 0 HA PRO A 53 9.926 14.496 1.220 1.00 0.00 H new ATOM 0 HB2 PRO A 53 7.861 15.845 2.553 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.426 16.587 2.285 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.918 16.825 0.496 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.878 18.134 1.155 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.467 17.393 -1.344 1.00 0.00 H new ATOM 0 HD3 PRO A 53 9.827 17.552 -0.251 1.00 0.00 H new ATOM 790 N TYR A 54 6.805 14.001 0.574 1.00 0.00 N ATOM 791 CA TYR A 54 5.733 12.956 0.618 1.00 0.00 C ATOM 792 C TYR A 54 6.088 11.829 -0.349 1.00 0.00 C ATOM 793 O TYR A 54 6.048 10.659 -0.020 1.00 0.00 O ATOM 794 CB TYR A 54 4.399 13.593 0.210 1.00 0.00 C ATOM 795 CG TYR A 54 3.966 14.707 1.183 1.00 0.00 C ATOM 796 CD1 TYR A 54 3.781 14.451 2.531 1.00 0.00 C ATOM 797 CD2 TYR A 54 3.740 15.988 0.718 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.379 15.453 3.389 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.339 16.990 1.576 1.00 0.00 C ATOM 800 CZ TYR A 54 3.154 16.730 2.921 1.00 0.00 C ATOM 801 OH TYR A 54 2.748 17.733 3.783 1.00 0.00 O ATOM 0 H TYR A 54 6.510 14.892 0.176 1.00 0.00 H new ATOM 0 HA TYR A 54 5.648 12.549 1.626 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.487 14.005 -0.795 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.627 12.824 0.173 1.00 0.00 H new ATOM 0 HD1 TYR A 54 3.953 13.456 2.915 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.879 16.207 -0.330 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.239 15.235 4.438 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.168 17.986 1.194 1.00 0.00 H new ATOM 0 HH TYR A 54 2.638 18.569 3.283 1.00 0.00 H new ATOM 811 N GLU A 55 6.424 12.233 -1.542 1.00 0.00 N ATOM 812 CA GLU A 55 6.807 11.264 -2.605 1.00 0.00 C ATOM 813 C GLU A 55 7.902 10.304 -2.108 1.00 0.00 C ATOM 814 O GLU A 55 7.765 9.098 -2.175 1.00 0.00 O ATOM 815 CB GLU A 55 7.269 12.095 -3.813 1.00 0.00 C ATOM 816 CG GLU A 55 6.411 11.734 -5.035 1.00 0.00 C ATOM 817 CD GLU A 55 6.904 12.519 -6.265 1.00 0.00 C ATOM 818 OE1 GLU A 55 6.846 13.739 -6.201 1.00 0.00 O ATOM 819 OE2 GLU A 55 7.313 11.858 -7.207 1.00 0.00 O ATOM 0 H GLU A 55 6.450 13.211 -1.830 1.00 0.00 H new ATOM 0 HA GLU A 55 5.965 10.631 -2.885 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.180 13.159 -3.593 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.321 11.900 -4.022 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.468 10.663 -5.228 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.364 11.967 -4.838 1.00 0.00 H new ATOM 826 N LYS A 56 8.972 10.877 -1.624 1.00 0.00 N ATOM 827 CA LYS A 56 10.123 10.091 -1.095 1.00 0.00 C ATOM 828 C LYS A 56 9.596 9.038 -0.105 1.00 0.00 C ATOM 829 O LYS A 56 10.095 7.930 -0.066 1.00 0.00 O ATOM 830 CB LYS A 56 11.098 11.040 -0.377 1.00 0.00 C ATOM 831 CG LYS A 56 12.402 10.276 -0.009 1.00 0.00 C ATOM 832 CD LYS A 56 13.408 11.185 0.754 1.00 0.00 C ATOM 833 CE LYS A 56 12.986 11.396 2.230 1.00 0.00 C ATOM 834 NZ LYS A 56 11.803 12.298 2.345 1.00 0.00 N ATOM 0 H LYS A 56 9.098 11.888 -1.573 1.00 0.00 H new ATOM 0 HA LYS A 56 10.644 9.593 -1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 56 11.332 11.889 -1.019 1.00 0.00 H new ATOM 0 HB3 LYS A 56 10.633 11.440 0.524 1.00 0.00 H new ATOM 0 HG2 LYS A 56 12.155 9.411 0.606 1.00 0.00 H new ATOM 0 HG3 LYS A 56 12.871 9.898 -0.918 1.00 0.00 H new ATOM 0 HD2 LYS A 56 14.401 10.737 0.720 1.00 0.00 H new ATOM 0 HD3 LYS A 56 13.477 12.151 0.254 1.00 0.00 H new ATOM 0 HE2 LYS A 56 12.753 10.432 2.683 1.00 0.00 H new ATOM 0 HE3 LYS A 56 13.821 11.818 2.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 11.898 12.888 3.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 11.749 12.908 1.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 10.937 11.727 2.414 1.00 0.00 H new ATOM 848 N LYS A 57 8.593 9.409 0.665 1.00 0.00 N ATOM 849 CA LYS A 57 8.040 8.430 1.654 1.00 0.00 C ATOM 850 C LYS A 57 7.454 7.270 0.878 1.00 0.00 C ATOM 851 O LYS A 57 7.868 6.150 1.078 1.00 0.00 O ATOM 852 CB LYS A 57 6.904 9.021 2.519 1.00 0.00 C ATOM 853 CG LYS A 57 7.439 10.072 3.516 1.00 0.00 C ATOM 854 CD LYS A 57 6.306 10.480 4.492 1.00 0.00 C ATOM 855 CE LYS A 57 5.954 9.309 5.450 1.00 0.00 C ATOM 856 NZ LYS A 57 4.737 9.650 6.239 1.00 0.00 N ATOM 0 H LYS A 57 8.145 10.325 0.651 1.00 0.00 H new ATOM 0 HA LYS A 57 8.854 8.138 2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.155 9.479 1.873 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.407 8.220 3.066 1.00 0.00 H new ATOM 0 HG2 LYS A 57 8.284 9.665 4.072 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.803 10.947 2.978 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.615 11.350 5.072 1.00 0.00 H new ATOM 0 HD3 LYS A 57 5.421 10.772 3.927 1.00 0.00 H new ATOM 0 HE2 LYS A 57 5.784 8.397 4.877 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.790 9.112 6.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.310 8.778 6.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.999 10.274 7.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 4.051 10.136 5.627 1.00 0.00 H new ATOM 870 N ALA A 58 6.505 7.570 0.023 1.00 0.00 N ATOM 871 CA ALA A 58 5.847 6.508 -0.814 1.00 0.00 C ATOM 872 C ALA A 58 6.887 5.457 -1.233 1.00 0.00 C ATOM 873 O ALA A 58 6.711 4.274 -1.015 1.00 0.00 O ATOM 874 CB ALA A 58 5.223 7.154 -2.063 1.00 0.00 C ATOM 0 H ALA A 58 6.153 8.514 -0.134 1.00 0.00 H new ATOM 0 HA ALA A 58 5.065 6.020 -0.232 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.746 6.385 -2.670 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.479 7.890 -1.759 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.002 7.645 -2.646 1.00 0.00 H new ATOM 880 N ALA A 59 7.945 5.956 -1.823 1.00 0.00 N ATOM 881 CA ALA A 59 9.060 5.076 -2.289 1.00 0.00 C ATOM 882 C ALA A 59 9.601 4.246 -1.105 1.00 0.00 C ATOM 883 O ALA A 59 9.573 3.035 -1.140 1.00 0.00 O ATOM 884 CB ALA A 59 10.176 5.959 -2.878 1.00 0.00 C ATOM 0 H ALA A 59 8.085 6.950 -2.004 1.00 0.00 H new ATOM 0 HA ALA A 59 8.698 4.390 -3.054 1.00 0.00 H new ATOM 0 HB1 ALA A 59 10.996 5.328 -3.222 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.782 6.532 -3.718 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.541 6.643 -2.112 1.00 0.00 H new ATOM 890 N LYS A 60 10.075 4.935 -0.094 1.00 0.00 N ATOM 891 CA LYS A 60 10.636 4.305 1.141 1.00 0.00 C ATOM 892 C LYS A 60 9.747 3.157 1.645 1.00 0.00 C ATOM 893 O LYS A 60 10.227 2.101 2.000 1.00 0.00 O ATOM 894 CB LYS A 60 10.783 5.425 2.198 1.00 0.00 C ATOM 895 CG LYS A 60 11.572 4.912 3.421 1.00 0.00 C ATOM 896 CD LYS A 60 11.861 6.103 4.361 1.00 0.00 C ATOM 897 CE LYS A 60 12.708 5.629 5.554 1.00 0.00 C ATOM 898 NZ LYS A 60 13.059 6.791 6.420 1.00 0.00 N ATOM 0 H LYS A 60 10.095 5.955 -0.077 1.00 0.00 H new ATOM 0 HA LYS A 60 11.606 3.855 0.931 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.295 6.282 1.760 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.797 5.769 2.512 1.00 0.00 H new ATOM 0 HG2 LYS A 60 11.000 4.147 3.946 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.505 4.448 3.101 1.00 0.00 H new ATOM 0 HD2 LYS A 60 12.388 6.888 3.818 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.925 6.534 4.716 1.00 0.00 H new ATOM 0 HE2 LYS A 60 12.156 4.887 6.131 1.00 0.00 H new ATOM 0 HE3 LYS A 60 13.616 5.143 5.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 13.631 6.464 7.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 13.603 7.484 5.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 12.188 7.236 6.773 1.00 0.00 H new ATOM 912 N LEU A 61 8.461 3.395 1.659 1.00 0.00 N ATOM 913 CA LEU A 61 7.512 2.342 2.130 1.00 0.00 C ATOM 914 C LEU A 61 7.507 1.219 1.104 1.00 0.00 C ATOM 915 O LEU A 61 7.795 0.108 1.497 1.00 0.00 O ATOM 916 CB LEU A 61 6.134 2.992 2.301 1.00 0.00 C ATOM 917 CG LEU A 61 6.297 4.207 3.263 1.00 0.00 C ATOM 918 CD1 LEU A 61 4.930 4.820 3.520 1.00 0.00 C ATOM 919 CD2 LEU A 61 6.995 3.805 4.596 1.00 0.00 C ATOM 0 H LEU A 61 8.028 4.270 1.366 1.00 0.00 H new ATOM 0 HA LEU A 61 7.803 1.915 3.090 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.743 3.318 1.337 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.421 2.275 2.708 1.00 0.00 H new ATOM 0 HG LEU A 61 6.944 4.945 2.789 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.034 5.671 4.193 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.498 5.153 2.577 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.277 4.075 3.975 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.088 4.682 5.237 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.400 3.046 5.104 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.986 3.405 4.382 1.00 0.00 H new ATOM 931 N LYS A 62 7.183 1.485 -0.143 1.00 0.00 N ATOM 932 CA LYS A 62 7.189 0.393 -1.184 1.00 0.00 C ATOM 933 C LYS A 62 8.414 -0.519 -0.942 1.00 0.00 C ATOM 934 O LYS A 62 8.318 -1.722 -0.835 1.00 0.00 O ATOM 935 CB LYS A 62 7.317 0.978 -2.607 1.00 0.00 C ATOM 936 CG LYS A 62 5.942 1.144 -3.290 1.00 0.00 C ATOM 937 CD LYS A 62 6.138 1.677 -4.738 1.00 0.00 C ATOM 938 CE LYS A 62 7.008 0.707 -5.589 1.00 0.00 C ATOM 939 NZ LYS A 62 7.104 1.200 -6.990 1.00 0.00 N ATOM 0 H LYS A 62 6.915 2.407 -0.487 1.00 0.00 H new ATOM 0 HA LYS A 62 6.252 -0.158 -1.103 1.00 0.00 H new ATOM 0 HB2 LYS A 62 7.816 1.946 -2.558 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.946 0.325 -3.212 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.418 0.188 -3.312 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.322 1.835 -2.718 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.166 1.808 -5.213 1.00 0.00 H new ATOM 0 HD3 LYS A 62 6.611 2.658 -4.705 1.00 0.00 H new ATOM 0 HE2 LYS A 62 8.005 0.625 -5.155 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.571 -0.292 -5.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 7.687 0.545 -7.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.152 1.256 -7.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 7.541 2.144 -6.997 1.00 0.00 H new