USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 435 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 ASN :FLIP amide:sc= -0.0295 F(o=-3.7,f=-0.49) USER MOD Set 1.2: A 45 ASN :FLIP amide:sc= -0.461 F(o=-3.1!,f=-0.49) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= -0.692 USER MOD Single : A 17 SER OG : rot 85:sc= 0.382 USER MOD Single : A 19 TYR OH : rot 11:sc= -0.382 USER MOD Single : A 22 LYS NZ :NH3+ -160:sc= -0.0551 (180deg=-0.466) USER MOD Single : A 24 LYS NZ :NH3+ -152:sc= -1.52! (180deg=-1.81) USER MOD Single : A 27 HIS : no HD1:sc= -0.0245 X(o=-0.025,f=-0.025) USER MOD Single : A 31 SER OG : rot -84:sc= 1.48 USER MOD Single : A 37 LYS NZ :NH3+ 163:sc= -0.0161 (180deg=-0.359) USER MOD Single : A 38 LYS NZ :NH3+ -135:sc= -2.05! (180deg=-4.7!) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -33:sc= 0.602 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.28 F(o=-2.9,f=-0.28) USER MOD Single : A 54 TYR OH : rot -78:sc= 0.378 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -159:sc= -0.122 (180deg=-0.612) USER MOD Single : A 62 LYS NZ :NH3+ 155:sc= -0.158 (180deg=-0.835) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 8 1.051 1.101 0.484 1.00 0.00 N ATOM 86 CA PRO A 8 1.242 2.248 1.424 1.00 0.00 C ATOM 87 C PRO A 8 0.908 3.601 0.741 1.00 0.00 C ATOM 88 O PRO A 8 0.458 3.607 -0.390 1.00 0.00 O ATOM 89 CB PRO A 8 2.712 2.111 1.862 1.00 0.00 C ATOM 90 CG PRO A 8 3.015 0.614 1.652 1.00 0.00 C ATOM 91 CD PRO A 8 2.319 0.334 0.325 1.00 0.00 C ATOM 0 HA PRO A 8 0.572 2.231 2.283 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.369 2.741 1.263 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.849 2.406 2.902 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.086 0.418 1.601 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.617 -0.000 2.459 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.904 0.682 -0.526 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.138 -0.730 0.174 1.00 0.00 H new ATOM 99 N PRO A 9 1.123 4.706 1.429 1.00 0.00 N ATOM 100 CA PRO A 9 1.035 6.075 0.842 1.00 0.00 C ATOM 101 C PRO A 9 1.490 6.186 -0.621 1.00 0.00 C ATOM 102 O PRO A 9 2.332 5.432 -1.072 1.00 0.00 O ATOM 103 CB PRO A 9 1.858 6.907 1.817 1.00 0.00 C ATOM 104 CG PRO A 9 1.415 6.292 3.165 1.00 0.00 C ATOM 105 CD PRO A 9 1.482 4.774 2.878 1.00 0.00 C ATOM 0 HA PRO A 9 0.005 6.419 0.749 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.930 6.803 1.647 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.627 7.970 1.751 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.078 6.581 3.980 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.410 6.608 3.445 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.475 4.368 3.070 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.782 4.212 3.497 1.00 0.00 H new ATOM 113 N SER A 10 0.918 7.141 -1.311 1.00 0.00 N ATOM 114 CA SER A 10 1.256 7.369 -2.751 1.00 0.00 C ATOM 115 C SER A 10 1.905 8.741 -2.969 1.00 0.00 C ATOM 116 O SER A 10 2.121 9.111 -4.107 1.00 0.00 O ATOM 117 CB SER A 10 -0.044 7.259 -3.577 1.00 0.00 C ATOM 118 OG SER A 10 -0.502 5.927 -3.368 1.00 0.00 O ATOM 0 H SER A 10 0.221 7.782 -0.932 1.00 0.00 H new ATOM 0 HA SER A 10 1.978 6.617 -3.070 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.784 7.987 -3.246 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.142 7.451 -4.634 1.00 0.00 H new ATOM 0 HG SER A 10 -1.334 5.785 -3.867 1.00 0.00 H new ATOM 124 N ALA A 11 2.179 9.416 -1.870 1.00 0.00 N ATOM 125 CA ALA A 11 2.809 10.779 -1.780 1.00 0.00 C ATOM 126 C ALA A 11 1.651 11.718 -1.411 1.00 0.00 C ATOM 127 O ALA A 11 1.718 12.588 -0.561 1.00 0.00 O ATOM 128 CB ALA A 11 3.408 11.200 -3.118 1.00 0.00 C ATOM 0 H ALA A 11 1.968 9.033 -0.948 1.00 0.00 H new ATOM 0 HA ALA A 11 3.622 10.798 -1.054 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.856 12.189 -3.021 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.173 10.483 -3.416 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.624 11.229 -3.875 1.00 0.00 H new ATOM 134 N PHE A 12 0.598 11.437 -2.124 1.00 0.00 N ATOM 135 CA PHE A 12 -0.714 12.107 -2.068 1.00 0.00 C ATOM 136 C PHE A 12 -1.435 11.702 -0.782 1.00 0.00 C ATOM 137 O PHE A 12 -2.455 12.266 -0.450 1.00 0.00 O ATOM 138 CB PHE A 12 -1.407 11.647 -3.356 1.00 0.00 C ATOM 139 CG PHE A 12 -2.913 11.894 -3.380 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.784 11.153 -2.597 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.413 12.868 -4.202 1.00 0.00 C ATOM 142 CE1 PHE A 12 -5.141 11.400 -2.646 1.00 0.00 C ATOM 143 CE2 PHE A 12 -4.757 13.110 -4.249 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.630 12.378 -3.473 1.00 0.00 C ATOM 0 H PHE A 12 0.612 10.686 -2.814 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.678 13.196 -2.029 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.953 12.161 -4.203 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.223 10.582 -3.494 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.400 10.381 -1.947 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.741 13.448 -4.817 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.818 10.823 -2.033 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.139 13.882 -4.900 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.691 12.573 -3.516 1.00 0.00 H new ATOM 154 N PHE A 13 -0.888 10.743 -0.084 1.00 0.00 N ATOM 155 CA PHE A 13 -1.532 10.285 1.180 1.00 0.00 C ATOM 156 C PHE A 13 -1.067 11.199 2.314 1.00 0.00 C ATOM 157 O PHE A 13 -1.872 11.693 3.075 1.00 0.00 O ATOM 158 CB PHE A 13 -1.110 8.844 1.466 1.00 0.00 C ATOM 159 CG PHE A 13 -2.177 8.156 2.325 1.00 0.00 C ATOM 160 CD1 PHE A 13 -3.266 7.561 1.714 1.00 0.00 C ATOM 161 CD2 PHE A 13 -2.074 8.124 3.705 1.00 0.00 C ATOM 162 CE1 PHE A 13 -4.239 6.941 2.468 1.00 0.00 C ATOM 163 CE2 PHE A 13 -3.051 7.503 4.459 1.00 0.00 C ATOM 164 CZ PHE A 13 -4.132 6.913 3.842 1.00 0.00 C ATOM 0 H PHE A 13 -0.026 10.259 -0.334 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.618 10.325 1.093 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.977 8.301 0.530 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.150 8.831 1.982 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.355 7.582 0.638 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.228 8.585 4.193 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.085 6.477 1.982 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.967 7.480 5.535 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.895 6.429 4.434 1.00 0.00 H new ATOM 174 N LEU A 14 0.223 11.406 2.380 1.00 0.00 N ATOM 175 CA LEU A 14 0.807 12.273 3.442 1.00 0.00 C ATOM 176 C LEU A 14 0.158 13.657 3.372 1.00 0.00 C ATOM 177 O LEU A 14 -0.429 14.134 4.325 1.00 0.00 O ATOM 178 CB LEU A 14 2.348 12.418 3.240 1.00 0.00 C ATOM 179 CG LEU A 14 3.183 11.084 3.204 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.767 10.034 4.274 1.00 0.00 C ATOM 181 CD2 LEU A 14 3.236 10.449 1.792 1.00 0.00 C ATOM 0 H LEU A 14 0.903 11.005 1.734 1.00 0.00 H new ATOM 0 HA LEU A 14 0.619 11.818 4.415 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.520 12.953 2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.739 13.043 4.042 1.00 0.00 H new ATOM 0 HG LEU A 14 4.193 11.398 3.470 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.394 9.147 4.177 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.893 10.460 5.270 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.723 9.758 4.126 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.825 9.532 1.827 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.224 10.218 1.459 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.697 11.149 1.095 1.00 0.00 H new ATOM 193 N PHE A 15 0.282 14.250 2.215 1.00 0.00 N ATOM 194 CA PHE A 15 -0.298 15.602 2.006 1.00 0.00 C ATOM 195 C PHE A 15 -1.834 15.551 2.222 1.00 0.00 C ATOM 196 O PHE A 15 -2.392 16.428 2.850 1.00 0.00 O ATOM 197 CB PHE A 15 0.170 16.038 0.564 1.00 0.00 C ATOM 198 CG PHE A 15 -0.959 16.377 -0.404 1.00 0.00 C ATOM 199 CD1 PHE A 15 -1.811 15.386 -0.827 1.00 0.00 C ATOM 200 CD2 PHE A 15 -1.132 17.664 -0.866 1.00 0.00 C ATOM 201 CE1 PHE A 15 -2.828 15.659 -1.700 1.00 0.00 C ATOM 202 CE2 PHE A 15 -2.153 17.944 -1.746 1.00 0.00 C ATOM 203 CZ PHE A 15 -3.003 16.944 -2.162 1.00 0.00 C ATOM 0 H PHE A 15 0.761 13.854 1.406 1.00 0.00 H new ATOM 0 HA PHE A 15 0.043 16.352 2.720 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.822 16.907 0.657 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.768 15.235 0.134 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.676 14.377 -0.465 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.468 18.451 -0.539 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.490 14.870 -2.025 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.288 18.951 -2.111 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.806 17.167 -2.849 1.00 0.00 H new ATOM 213 N CYS A 16 -2.491 14.534 1.718 1.00 0.00 N ATOM 214 CA CYS A 16 -3.978 14.423 1.892 1.00 0.00 C ATOM 215 C CYS A 16 -4.349 14.538 3.361 1.00 0.00 C ATOM 216 O CYS A 16 -5.160 15.365 3.731 1.00 0.00 O ATOM 217 CB CYS A 16 -4.491 13.064 1.367 1.00 0.00 C ATOM 218 SG CYS A 16 -6.109 12.531 1.984 1.00 0.00 S ATOM 0 H CYS A 16 -2.062 13.773 1.192 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.437 15.233 1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.537 13.112 0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.758 12.299 1.621 1.00 0.00 H new ATOM 0 HG CYS A 16 -6.415 11.380 1.462 1.00 0.00 H new ATOM 223 N SER A 17 -3.731 13.690 4.142 1.00 0.00 N ATOM 224 CA SER A 17 -3.990 13.676 5.602 1.00 0.00 C ATOM 225 C SER A 17 -3.839 15.073 6.200 1.00 0.00 C ATOM 226 O SER A 17 -4.761 15.592 6.797 1.00 0.00 O ATOM 227 CB SER A 17 -3.008 12.724 6.267 1.00 0.00 C ATOM 228 OG SER A 17 -3.311 11.451 5.709 1.00 0.00 O ATOM 0 H SER A 17 -3.051 13.001 3.821 1.00 0.00 H new ATOM 0 HA SER A 17 -5.014 13.344 5.775 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.977 13.011 6.063 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.130 12.721 7.350 1.00 0.00 H new ATOM 0 HG SER A 17 -2.836 11.345 4.859 1.00 0.00 H new ATOM 234 N GLU A 18 -2.659 15.607 5.986 1.00 0.00 N ATOM 235 CA GLU A 18 -2.261 16.956 6.468 1.00 0.00 C ATOM 236 C GLU A 18 -3.430 17.933 6.499 1.00 0.00 C ATOM 237 O GLU A 18 -3.648 18.585 7.504 1.00 0.00 O ATOM 238 CB GLU A 18 -1.137 17.465 5.547 1.00 0.00 C ATOM 239 CG GLU A 18 -0.586 18.812 6.054 1.00 0.00 C ATOM 240 CD GLU A 18 0.613 19.236 5.187 1.00 0.00 C ATOM 241 OE1 GLU A 18 0.416 19.386 3.990 1.00 0.00 O ATOM 242 OE2 GLU A 18 1.669 19.390 5.778 1.00 0.00 O ATOM 0 H GLU A 18 -1.922 15.129 5.468 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.913 16.882 7.498 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.333 16.730 5.505 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.516 17.580 4.532 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.365 19.574 6.014 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.281 18.723 7.097 1.00 0.00 H new ATOM 249 N TYR A 19 -4.143 18.002 5.398 1.00 0.00 N ATOM 250 CA TYR A 19 -5.303 18.947 5.363 1.00 0.00 C ATOM 251 C TYR A 19 -6.594 18.349 4.799 1.00 0.00 C ATOM 252 O TYR A 19 -7.247 18.945 3.964 1.00 0.00 O ATOM 253 CB TYR A 19 -4.851 20.196 4.559 1.00 0.00 C ATOM 254 CG TYR A 19 -4.708 19.948 3.059 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.814 19.030 2.559 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.489 20.669 2.189 1.00 0.00 C ATOM 257 CE1 TYR A 19 -3.710 18.841 1.200 1.00 0.00 C ATOM 258 CE2 TYR A 19 -5.390 20.487 0.833 1.00 0.00 C ATOM 259 CZ TYR A 19 -4.498 19.572 0.333 1.00 0.00 C ATOM 260 OH TYR A 19 -4.395 19.398 -1.026 1.00 0.00 O ATOM 0 H TYR A 19 -3.979 17.463 4.548 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.568 19.206 6.388 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.572 20.998 4.718 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.896 20.543 4.953 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.194 18.458 3.233 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.192 21.390 2.579 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.009 18.118 0.810 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.011 21.061 0.162 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.854 18.603 -1.214 1.00 0.00 H new ATOM 270 N ARG A 20 -6.930 17.182 5.283 1.00 0.00 N ATOM 271 CA ARG A 20 -8.173 16.509 4.812 1.00 0.00 C ATOM 272 C ARG A 20 -9.329 17.039 5.690 1.00 0.00 C ATOM 273 O ARG A 20 -10.307 17.483 5.130 1.00 0.00 O ATOM 274 CB ARG A 20 -7.984 14.954 4.933 1.00 0.00 C ATOM 275 CG ARG A 20 -9.352 14.240 5.090 1.00 0.00 C ATOM 276 CD ARG A 20 -9.139 12.731 5.223 1.00 0.00 C ATOM 277 NE ARG A 20 -10.445 12.123 5.620 1.00 0.00 N ATOM 278 CZ ARG A 20 -11.055 11.271 4.840 1.00 0.00 C ATOM 279 NH1 ARG A 20 -10.408 10.231 4.391 1.00 0.00 N ATOM 280 NH2 ARG A 20 -12.304 11.495 4.538 1.00 0.00 N ATOM 0 H ARG A 20 -6.397 16.667 5.984 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.398 16.721 3.767 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.472 14.576 4.048 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.350 14.726 5.790 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.873 14.621 5.968 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.984 14.452 4.228 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.791 12.309 4.280 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.374 12.517 5.970 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.866 12.377 6.513 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.432 10.087 4.649 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.878 9.562 3.782 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.779 12.318 4.909 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.806 10.847 3.931 1.00 0.00 H new ATOM 294 N PRO A 21 -9.234 17.017 7.006 1.00 0.00 N ATOM 295 CA PRO A 21 -10.277 17.623 7.893 1.00 0.00 C ATOM 296 C PRO A 21 -10.465 19.129 7.622 1.00 0.00 C ATOM 297 O PRO A 21 -11.447 19.720 8.029 1.00 0.00 O ATOM 298 CB PRO A 21 -9.786 17.335 9.314 1.00 0.00 C ATOM 299 CG PRO A 21 -8.896 16.086 9.123 1.00 0.00 C ATOM 300 CD PRO A 21 -8.147 16.413 7.825 1.00 0.00 C ATOM 0 HA PRO A 21 -11.266 17.199 7.716 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.224 18.173 9.725 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -10.614 17.141 9.996 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.214 15.941 9.961 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -9.488 15.175 9.033 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.322 17.107 7.990 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.726 15.523 7.358 1.00 0.00 H new ATOM 308 N LYS A 22 -9.502 19.689 6.933 1.00 0.00 N ATOM 309 CA LYS A 22 -9.519 21.141 6.588 1.00 0.00 C ATOM 310 C LYS A 22 -10.287 21.412 5.292 1.00 0.00 C ATOM 311 O LYS A 22 -10.886 22.460 5.162 1.00 0.00 O ATOM 312 CB LYS A 22 -8.056 21.629 6.457 1.00 0.00 C ATOM 313 CG LYS A 22 -7.351 21.750 7.846 1.00 0.00 C ATOM 314 CD LYS A 22 -7.274 20.392 8.596 1.00 0.00 C ATOM 315 CE LYS A 22 -6.470 20.547 9.899 1.00 0.00 C ATOM 316 NZ LYS A 22 -5.068 20.963 9.608 1.00 0.00 N ATOM 0 H LYS A 22 -8.685 19.186 6.587 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.034 21.685 7.380 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.498 20.936 5.827 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.041 22.598 5.957 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.343 22.141 7.705 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.889 22.471 8.461 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.279 20.035 8.821 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.805 19.643 7.958 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.948 21.287 10.541 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.469 19.604 10.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.463 20.740 10.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.721 20.453 8.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.040 21.987 9.426 1.00 0.00 H new ATOM 330 N ILE A 23 -10.278 20.480 4.371 1.00 0.00 N ATOM 331 CA ILE A 23 -11.015 20.701 3.086 1.00 0.00 C ATOM 332 C ILE A 23 -12.432 20.188 3.328 1.00 0.00 C ATOM 333 O ILE A 23 -13.383 20.579 2.686 1.00 0.00 O ATOM 334 CB ILE A 23 -10.339 19.916 1.927 1.00 0.00 C ATOM 335 CG1 ILE A 23 -10.062 18.440 2.313 1.00 0.00 C ATOM 336 CG2 ILE A 23 -9.024 20.645 1.560 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.626 17.623 1.084 1.00 0.00 C ATOM 0 H ILE A 23 -9.798 19.584 4.451 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.013 21.752 2.798 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.011 19.889 1.069 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.285 18.399 3.076 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.959 17.999 2.748 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.528 20.114 0.747 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.249 21.664 1.244 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.368 20.671 2.430 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.438 16.591 1.381 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.416 17.646 0.333 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.715 18.052 0.666 1.00 0.00 H new ATOM 349 N LYS A 24 -12.485 19.304 4.283 1.00 0.00 N ATOM 350 CA LYS A 24 -13.720 18.643 4.749 1.00 0.00 C ATOM 351 C LYS A 24 -14.475 19.649 5.638 1.00 0.00 C ATOM 352 O LYS A 24 -15.683 19.588 5.767 1.00 0.00 O ATOM 353 CB LYS A 24 -13.281 17.427 5.533 1.00 0.00 C ATOM 354 CG LYS A 24 -14.482 16.597 6.061 1.00 0.00 C ATOM 355 CD LYS A 24 -15.315 15.970 4.918 1.00 0.00 C ATOM 356 CE LYS A 24 -14.477 14.951 4.130 1.00 0.00 C ATOM 357 NZ LYS A 24 -15.347 14.248 3.146 1.00 0.00 N ATOM 0 H LYS A 24 -11.655 18.998 4.790 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.381 18.335 3.939 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.657 16.796 4.900 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.664 17.744 6.374 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.114 15.806 6.714 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.124 17.237 6.666 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -16.197 15.481 5.331 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -15.669 16.753 4.248 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -13.661 15.457 3.614 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -14.025 14.231 4.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.966 13.298 2.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -16.310 14.167 3.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -15.373 14.788 2.258 1.00 0.00 H new ATOM 371 N GLY A 25 -13.718 20.548 6.219 1.00 0.00 N ATOM 372 CA GLY A 25 -14.293 21.595 7.120 1.00 0.00 C ATOM 373 C GLY A 25 -14.935 22.695 6.275 1.00 0.00 C ATOM 374 O GLY A 25 -16.003 23.189 6.587 1.00 0.00 O ATOM 0 H GLY A 25 -12.706 20.601 6.104 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -15.035 21.151 7.784 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.511 22.016 7.752 1.00 0.00 H new ATOM 378 N GLU A 26 -14.245 23.035 5.221 1.00 0.00 N ATOM 379 CA GLU A 26 -14.710 24.087 4.273 1.00 0.00 C ATOM 380 C GLU A 26 -15.799 23.506 3.370 1.00 0.00 C ATOM 381 O GLU A 26 -16.796 24.139 3.082 1.00 0.00 O ATOM 382 CB GLU A 26 -13.515 24.535 3.431 1.00 0.00 C ATOM 383 CG GLU A 26 -12.426 25.105 4.361 1.00 0.00 C ATOM 384 CD GLU A 26 -12.908 26.419 5.003 1.00 0.00 C ATOM 385 OE1 GLU A 26 -13.118 27.356 4.250 1.00 0.00 O ATOM 386 OE2 GLU A 26 -13.037 26.409 6.215 1.00 0.00 O ATOM 0 H GLU A 26 -13.351 22.614 4.971 1.00 0.00 H new ATOM 0 HA GLU A 26 -15.120 24.939 4.816 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.120 23.694 2.862 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.826 25.290 2.709 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -12.185 24.379 5.138 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -11.511 25.282 3.796 1.00 0.00 H new ATOM 393 N HIS A 27 -15.538 22.293 2.963 1.00 0.00 N ATOM 394 CA HIS A 27 -16.443 21.520 2.074 1.00 0.00 C ATOM 395 C HIS A 27 -16.769 20.192 2.774 1.00 0.00 C ATOM 396 O HIS A 27 -16.195 19.163 2.471 1.00 0.00 O ATOM 397 CB HIS A 27 -15.714 21.302 0.731 1.00 0.00 C ATOM 398 CG HIS A 27 -15.155 22.659 0.283 1.00 0.00 C ATOM 399 ND1 HIS A 27 -15.864 23.694 -0.025 1.00 0.00 N ATOM 400 CD2 HIS A 27 -13.847 23.079 0.122 1.00 0.00 C ATOM 401 CE1 HIS A 27 -15.083 24.675 -0.350 1.00 0.00 C ATOM 402 NE2 HIS A 27 -13.819 24.336 -0.272 1.00 0.00 N ATOM 0 H HIS A 27 -14.692 21.787 3.226 1.00 0.00 H new ATOM 0 HA HIS A 27 -17.379 22.043 1.876 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -14.910 20.575 0.845 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -16.400 20.904 -0.017 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.975 22.466 0.294 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -15.431 25.653 -0.649 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.002 24.913 -0.471 1.00 0.00 H new ATOM 410 N PRO A 28 -17.687 20.251 3.712 1.00 0.00 N ATOM 411 CA PRO A 28 -18.296 19.041 4.330 1.00 0.00 C ATOM 412 C PRO A 28 -19.346 18.434 3.378 1.00 0.00 C ATOM 413 O PRO A 28 -20.376 17.951 3.808 1.00 0.00 O ATOM 414 CB PRO A 28 -18.867 19.579 5.639 1.00 0.00 C ATOM 415 CG PRO A 28 -19.371 20.983 5.205 1.00 0.00 C ATOM 416 CD PRO A 28 -18.235 21.505 4.298 1.00 0.00 C ATOM 0 HA PRO A 28 -17.606 18.218 4.517 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -19.674 18.954 6.022 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -18.111 19.639 6.422 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -20.318 20.922 4.669 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -19.532 21.635 6.063 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -18.608 22.182 3.530 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -17.481 22.051 4.865 1.00 0.00 H new ATOM 424 N GLY A 29 -19.029 18.486 2.109 1.00 0.00 N ATOM 425 CA GLY A 29 -19.915 17.948 1.044 1.00 0.00 C ATOM 426 C GLY A 29 -19.090 17.157 0.023 1.00 0.00 C ATOM 427 O GLY A 29 -19.472 17.067 -1.128 1.00 0.00 O ATOM 0 H GLY A 29 -18.162 18.894 1.761 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -20.677 17.305 1.484 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.437 18.766 0.547 1.00 0.00 H new ATOM 431 N LEU A 30 -17.987 16.609 0.472 1.00 0.00 N ATOM 432 CA LEU A 30 -17.102 15.814 -0.418 1.00 0.00 C ATOM 433 C LEU A 30 -17.338 14.323 -0.118 1.00 0.00 C ATOM 434 O LEU A 30 -17.771 13.950 0.955 1.00 0.00 O ATOM 435 CB LEU A 30 -15.623 16.158 -0.129 1.00 0.00 C ATOM 436 CG LEU A 30 -15.304 17.665 -0.231 1.00 0.00 C ATOM 437 CD1 LEU A 30 -13.897 17.922 0.370 1.00 0.00 C ATOM 438 CD2 LEU A 30 -15.295 18.142 -1.690 1.00 0.00 C ATOM 0 H LEU A 30 -17.662 16.684 1.436 1.00 0.00 H new ATOM 0 HA LEU A 30 -17.323 16.039 -1.461 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -15.367 15.809 0.871 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -14.989 15.613 -0.829 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.075 18.211 0.312 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -13.661 18.984 0.303 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -13.886 17.613 1.415 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -13.154 17.350 -0.185 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -15.067 19.207 -1.723 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -14.538 17.591 -2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -16.274 17.966 -2.136 1.00 0.00 H new ATOM 450 N SER A 31 -17.033 13.531 -1.108 1.00 0.00 N ATOM 451 CA SER A 31 -17.163 12.048 -1.072 1.00 0.00 C ATOM 452 C SER A 31 -15.758 11.514 -1.324 1.00 0.00 C ATOM 453 O SER A 31 -14.826 12.282 -1.405 1.00 0.00 O ATOM 454 CB SER A 31 -18.102 11.593 -2.191 1.00 0.00 C ATOM 455 OG SER A 31 -17.457 12.003 -3.389 1.00 0.00 O ATOM 0 H SER A 31 -16.676 13.879 -1.998 1.00 0.00 H new ATOM 0 HA SER A 31 -17.569 11.690 -0.126 1.00 0.00 H new ATOM 0 HB2 SER A 31 -18.250 10.513 -2.170 1.00 0.00 H new ATOM 0 HB3 SER A 31 -19.086 12.051 -2.094 1.00 0.00 H new ATOM 0 HG SER A 31 -17.672 12.942 -3.571 1.00 0.00 H new ATOM 461 N ILE A 32 -15.621 10.223 -1.464 1.00 0.00 N ATOM 462 CA ILE A 32 -14.260 9.662 -1.722 1.00 0.00 C ATOM 463 C ILE A 32 -13.876 9.917 -3.190 1.00 0.00 C ATOM 464 O ILE A 32 -12.844 9.495 -3.673 1.00 0.00 O ATOM 465 CB ILE A 32 -14.326 8.170 -1.395 1.00 0.00 C ATOM 466 CG1 ILE A 32 -12.940 7.489 -1.508 1.00 0.00 C ATOM 467 CG2 ILE A 32 -15.315 7.438 -2.341 1.00 0.00 C ATOM 468 CD1 ILE A 32 -11.888 8.203 -0.633 1.00 0.00 C ATOM 0 H ILE A 32 -16.378 9.541 -1.412 1.00 0.00 H new ATOM 0 HA ILE A 32 -13.495 10.134 -1.106 1.00 0.00 H new ATOM 0 HB ILE A 32 -14.672 8.096 -0.364 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -13.020 6.445 -1.204 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -12.614 7.494 -2.548 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -15.344 6.378 -2.088 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -16.311 7.865 -2.227 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -14.986 7.556 -3.373 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -10.927 7.699 -0.736 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -11.791 9.240 -0.955 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -12.203 8.175 0.410 1.00 0.00 H new ATOM 480 N GLY A 33 -14.765 10.617 -3.829 1.00 0.00 N ATOM 481 CA GLY A 33 -14.621 11.004 -5.256 1.00 0.00 C ATOM 482 C GLY A 33 -14.392 12.514 -5.356 1.00 0.00 C ATOM 483 O GLY A 33 -13.924 12.983 -6.374 1.00 0.00 O ATOM 0 H GLY A 33 -15.627 10.952 -3.398 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.785 10.468 -5.706 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.516 10.724 -5.812 1.00 0.00 H new ATOM 487 N ASP A 34 -14.701 13.238 -4.306 1.00 0.00 N ATOM 488 CA ASP A 34 -14.515 14.723 -4.333 1.00 0.00 C ATOM 489 C ASP A 34 -13.290 15.031 -3.511 1.00 0.00 C ATOM 490 O ASP A 34 -12.492 15.843 -3.908 1.00 0.00 O ATOM 491 CB ASP A 34 -15.747 15.424 -3.745 1.00 0.00 C ATOM 492 CG ASP A 34 -16.966 15.217 -4.660 1.00 0.00 C ATOM 493 OD1 ASP A 34 -16.889 15.689 -5.782 1.00 0.00 O ATOM 494 OD2 ASP A 34 -17.907 14.603 -4.188 1.00 0.00 O ATOM 0 H ASP A 34 -15.073 12.865 -3.433 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.392 15.080 -5.355 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -15.959 15.030 -2.751 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.547 16.489 -3.629 1.00 0.00 H new ATOM 499 N VAL A 35 -13.164 14.383 -2.390 1.00 0.00 N ATOM 500 CA VAL A 35 -11.982 14.595 -1.502 1.00 0.00 C ATOM 501 C VAL A 35 -10.749 14.117 -2.300 1.00 0.00 C ATOM 502 O VAL A 35 -9.649 14.600 -2.127 1.00 0.00 O ATOM 503 CB VAL A 35 -12.127 13.730 -0.223 1.00 0.00 C ATOM 504 CG1 VAL A 35 -10.846 13.815 0.638 1.00 0.00 C ATOM 505 CG2 VAL A 35 -13.297 14.178 0.662 1.00 0.00 C ATOM 0 H VAL A 35 -13.840 13.703 -2.042 1.00 0.00 H new ATOM 0 HA VAL A 35 -11.892 15.640 -1.205 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.306 12.713 -0.571 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -10.966 13.202 1.531 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -9.995 13.453 0.061 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -10.672 14.851 0.930 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -13.352 13.539 1.543 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.143 15.211 0.973 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.228 14.103 0.100 1.00 0.00 H new ATOM 515 N ALA A 36 -11.026 13.182 -3.173 1.00 0.00 N ATOM 516 CA ALA A 36 -10.010 12.553 -4.046 1.00 0.00 C ATOM 517 C ALA A 36 -9.781 13.408 -5.270 1.00 0.00 C ATOM 518 O ALA A 36 -8.667 13.521 -5.738 1.00 0.00 O ATOM 519 CB ALA A 36 -10.527 11.182 -4.424 1.00 0.00 C ATOM 0 H ALA A 36 -11.968 12.817 -3.316 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.053 12.460 -3.533 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.803 10.685 -5.070 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.676 10.588 -3.522 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.475 11.284 -4.953 1.00 0.00 H new ATOM 525 N LYS A 37 -10.841 13.979 -5.770 1.00 0.00 N ATOM 526 CA LYS A 37 -10.709 14.846 -6.968 1.00 0.00 C ATOM 527 C LYS A 37 -9.985 16.166 -6.588 1.00 0.00 C ATOM 528 O LYS A 37 -9.094 16.614 -7.284 1.00 0.00 O ATOM 529 CB LYS A 37 -12.127 15.103 -7.488 1.00 0.00 C ATOM 530 CG LYS A 37 -12.078 15.970 -8.724 1.00 0.00 C ATOM 531 CD LYS A 37 -13.513 16.274 -9.198 1.00 0.00 C ATOM 532 CE LYS A 37 -13.464 17.155 -10.457 1.00 0.00 C ATOM 533 NZ LYS A 37 -12.816 16.415 -11.580 1.00 0.00 N ATOM 0 H LYS A 37 -11.787 13.882 -5.402 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.110 14.372 -7.746 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.616 14.156 -7.718 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.723 15.590 -6.716 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.551 16.899 -8.508 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.523 15.464 -9.514 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.041 15.345 -9.412 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.068 16.781 -8.409 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -14.474 17.451 -10.742 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.910 18.070 -10.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.039 16.885 -12.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.785 16.405 -11.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.171 15.438 -11.603 1.00 0.00 H new ATOM 547 N LYS A 38 -10.398 16.729 -5.478 1.00 0.00 N ATOM 548 CA LYS A 38 -9.844 17.999 -4.938 1.00 0.00 C ATOM 549 C LYS A 38 -8.366 17.778 -4.723 1.00 0.00 C ATOM 550 O LYS A 38 -7.552 18.480 -5.278 1.00 0.00 O ATOM 551 CB LYS A 38 -10.534 18.349 -3.583 1.00 0.00 C ATOM 552 CG LYS A 38 -10.620 19.880 -3.385 1.00 0.00 C ATOM 553 CD LYS A 38 -11.604 20.563 -4.391 1.00 0.00 C ATOM 554 CE LYS A 38 -13.075 20.116 -4.167 1.00 0.00 C ATOM 555 NZ LYS A 38 -13.325 18.739 -4.686 1.00 0.00 N ATOM 0 H LYS A 38 -11.137 16.332 -4.899 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.019 18.825 -5.627 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -11.535 17.919 -3.559 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -9.975 17.903 -2.760 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.943 20.093 -2.366 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.627 20.314 -3.502 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.535 21.646 -4.286 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.304 20.322 -5.411 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -13.306 20.150 -3.102 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -13.747 20.818 -4.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -14.218 18.726 -5.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -12.544 18.457 -5.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.387 18.074 -3.889 1.00 0.00 H new ATOM 569 N LEU A 39 -8.055 16.793 -3.919 1.00 0.00 N ATOM 570 CA LEU A 39 -6.623 16.490 -3.646 1.00 0.00 C ATOM 571 C LEU A 39 -5.950 16.094 -4.939 1.00 0.00 C ATOM 572 O LEU A 39 -4.855 16.522 -5.207 1.00 0.00 O ATOM 573 CB LEU A 39 -6.549 15.356 -2.634 1.00 0.00 C ATOM 574 CG LEU A 39 -7.046 15.884 -1.292 1.00 0.00 C ATOM 575 CD1 LEU A 39 -7.217 14.698 -0.313 1.00 0.00 C ATOM 576 CD2 LEU A 39 -6.007 16.827 -0.645 1.00 0.00 C ATOM 0 H LEU A 39 -8.728 16.191 -3.444 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.115 17.364 -3.239 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -7.159 14.514 -2.961 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.525 14.992 -2.544 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.982 16.413 -1.473 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -7.572 15.068 0.649 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -7.941 13.992 -0.720 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -6.258 14.197 -0.177 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.388 17.188 0.310 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -5.075 16.285 -0.482 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -5.823 17.674 -1.306 1.00 0.00 H new ATOM 588 N GLY A 40 -6.626 15.284 -5.706 1.00 0.00 N ATOM 589 CA GLY A 40 -6.068 14.810 -7.031 1.00 0.00 C ATOM 590 C GLY A 40 -5.553 15.978 -7.873 1.00 0.00 C ATOM 591 O GLY A 40 -4.757 15.808 -8.776 1.00 0.00 O ATOM 0 H GLY A 40 -7.552 14.920 -5.480 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.258 14.103 -6.854 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.842 14.276 -7.583 1.00 0.00 H new ATOM 595 N GLU A 41 -6.050 17.133 -7.523 1.00 0.00 N ATOM 596 CA GLU A 41 -5.697 18.408 -8.192 1.00 0.00 C ATOM 597 C GLU A 41 -4.618 19.089 -7.349 1.00 0.00 C ATOM 598 O GLU A 41 -3.515 19.282 -7.807 1.00 0.00 O ATOM 599 CB GLU A 41 -6.950 19.254 -8.239 1.00 0.00 C ATOM 600 CG GLU A 41 -7.463 19.540 -9.664 1.00 0.00 C ATOM 601 CD GLU A 41 -6.470 20.444 -10.422 1.00 0.00 C ATOM 602 OE1 GLU A 41 -6.613 21.649 -10.289 1.00 0.00 O ATOM 603 OE2 GLU A 41 -5.619 19.880 -11.089 1.00 0.00 O ATOM 0 H GLU A 41 -6.720 17.243 -6.761 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.321 18.257 -9.204 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.736 18.752 -7.675 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.755 20.202 -7.738 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -7.596 18.603 -10.204 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -8.439 20.022 -9.616 1.00 0.00 H new ATOM 610 N MET A 42 -4.977 19.424 -6.137 1.00 0.00 N ATOM 611 CA MET A 42 -4.043 20.102 -5.186 1.00 0.00 C ATOM 612 C MET A 42 -2.651 19.468 -5.184 1.00 0.00 C ATOM 613 O MET A 42 -1.646 20.139 -5.271 1.00 0.00 O ATOM 614 CB MET A 42 -4.607 20.008 -3.810 1.00 0.00 C ATOM 615 CG MET A 42 -5.939 20.769 -3.656 1.00 0.00 C ATOM 616 SD MET A 42 -5.928 22.570 -3.835 1.00 0.00 S ATOM 617 CE MET A 42 -7.561 22.756 -4.597 1.00 0.00 C ATOM 0 H MET A 42 -5.907 19.251 -5.755 1.00 0.00 H new ATOM 0 HA MET A 42 -3.939 21.138 -5.508 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.762 18.959 -3.557 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.883 20.404 -3.098 1.00 0.00 H new ATOM 0 HG2 MET A 42 -6.638 20.367 -4.390 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.342 20.536 -2.671 1.00 0.00 H new ATOM 0 HE1 MET A 42 -7.753 23.811 -4.792 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.590 22.202 -5.535 1.00 0.00 H new ATOM 0 HE3 MET A 42 -8.324 22.367 -3.922 1.00 0.00 H new ATOM 627 N TRP A 43 -2.668 18.169 -5.072 1.00 0.00 N ATOM 628 CA TRP A 43 -1.453 17.319 -5.054 1.00 0.00 C ATOM 629 C TRP A 43 -0.700 17.608 -6.332 1.00 0.00 C ATOM 630 O TRP A 43 0.464 17.962 -6.329 1.00 0.00 O ATOM 631 CB TRP A 43 -1.904 15.865 -5.001 1.00 0.00 C ATOM 632 CG TRP A 43 -0.684 14.989 -5.172 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.525 14.146 -6.212 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.388 14.941 -4.357 1.00 0.00 C ATOM 635 NE1 TRP A 43 0.659 13.630 -5.967 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.292 14.036 -4.879 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.682 15.610 -3.171 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.486 13.800 -4.213 1.00 0.00 C ATOM 639 CZ3 TRP A 43 1.877 15.374 -2.501 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.784 14.466 -3.028 1.00 0.00 C ATOM 0 H TRP A 43 -3.533 17.635 -4.987 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.810 17.517 -4.196 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.395 15.653 -4.051 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.631 15.663 -5.788 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.197 13.946 -7.034 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.075 12.941 -6.594 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.026 16.319 -2.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.192 13.091 -4.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.097 15.892 -1.579 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.718 14.277 -2.520 1.00 0.00 H new ATOM 651 N ASN A 44 -1.449 17.442 -7.385 1.00 0.00 N ATOM 652 CA ASN A 44 -0.910 17.672 -8.744 1.00 0.00 C ATOM 653 C ASN A 44 -0.337 19.104 -8.809 1.00 0.00 C ATOM 654 O ASN A 44 0.589 19.349 -9.553 1.00 0.00 O ATOM 655 CB ASN A 44 -2.096 17.389 -9.709 1.00 0.00 C ATOM 656 CG ASN A 44 -2.028 18.162 -11.020 1.00 0.00 C ATOM 657 OD1 ASN A 44 -3.026 18.957 -11.275 1.00 0.00 O flip ATOM 658 ND2 ASN A 44 -1.099 18.054 -11.797 1.00 0.00 N flip ATOM 0 H ASN A 44 -2.427 17.152 -7.356 1.00 0.00 H new ATOM 0 HA ASN A 44 -0.080 17.024 -9.025 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.124 16.322 -9.930 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.029 17.635 -9.203 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -0.324 17.426 -11.582 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.094 18.591 -12.664 1.00 0.00 H new ATOM 665 N ASN A 45 -0.902 19.997 -8.027 1.00 0.00 N ATOM 666 CA ASN A 45 -0.433 21.421 -7.995 1.00 0.00 C ATOM 667 C ASN A 45 0.036 21.813 -6.571 1.00 0.00 C ATOM 668 O ASN A 45 -0.287 22.886 -6.091 1.00 0.00 O ATOM 669 CB ASN A 45 -1.594 22.357 -8.424 1.00 0.00 C ATOM 670 CG ASN A 45 -2.471 21.702 -9.487 1.00 0.00 C ATOM 671 OD1 ASN A 45 -3.705 21.443 -9.151 1.00 0.00 O flip ATOM 672 ND2 ASN A 45 -2.051 21.424 -10.594 1.00 0.00 N flip ATOM 0 H ASN A 45 -1.681 19.795 -7.400 1.00 0.00 H new ATOM 0 HA ASN A 45 0.406 21.524 -8.683 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -2.201 22.610 -7.554 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.187 23.291 -8.811 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.084 21.634 -10.840 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -2.666 20.981 -11.277 1.00 0.00 H new ATOM 679 N THR A 46 0.789 20.952 -5.923 1.00 0.00 N ATOM 680 CA THR A 46 1.271 21.280 -4.536 1.00 0.00 C ATOM 681 C THR A 46 2.645 21.974 -4.601 1.00 0.00 C ATOM 682 O THR A 46 3.189 22.355 -3.584 1.00 0.00 O ATOM 683 CB THR A 46 1.346 19.946 -3.718 1.00 0.00 C ATOM 684 OG1 THR A 46 1.687 20.345 -2.396 1.00 0.00 O ATOM 685 CG2 THR A 46 2.524 19.036 -4.112 1.00 0.00 C ATOM 0 H THR A 46 1.088 20.047 -6.287 1.00 0.00 H new ATOM 0 HA THR A 46 0.583 21.968 -4.045 1.00 0.00 H new ATOM 0 HB THR A 46 0.406 19.415 -3.867 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.269 21.133 -2.432 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.507 18.133 -3.501 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.438 18.764 -5.164 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.463 19.566 -3.950 1.00 0.00 H new ATOM 693 N ALA A 47 3.114 22.100 -5.821 1.00 0.00 N ATOM 694 CA ALA A 47 4.416 22.727 -6.229 1.00 0.00 C ATOM 695 C ALA A 47 5.126 21.701 -7.106 1.00 0.00 C ATOM 696 O ALA A 47 5.569 22.018 -8.192 1.00 0.00 O ATOM 697 CB ALA A 47 5.368 23.031 -5.037 1.00 0.00 C ATOM 0 H ALA A 47 2.590 21.757 -6.626 1.00 0.00 H new ATOM 0 HA ALA A 47 4.193 23.675 -6.719 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.287 23.482 -5.411 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.880 23.720 -4.348 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.606 22.104 -4.515 1.00 0.00 H new ATOM 703 N ALA A 48 5.187 20.510 -6.556 1.00 0.00 N ATOM 704 CA ALA A 48 5.824 19.289 -7.155 1.00 0.00 C ATOM 705 C ALA A 48 7.113 19.153 -6.345 1.00 0.00 C ATOM 706 O ALA A 48 7.545 18.075 -5.981 1.00 0.00 O ATOM 707 CB ALA A 48 6.215 19.440 -8.652 1.00 0.00 C ATOM 0 H ALA A 48 4.785 20.324 -5.637 1.00 0.00 H new ATOM 0 HA ALA A 48 5.135 18.445 -7.120 1.00 0.00 H new ATOM 0 HB1 ALA A 48 6.668 18.514 -9.005 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.323 19.655 -9.241 1.00 0.00 H new ATOM 0 HB3 ALA A 48 6.928 20.257 -8.761 1.00 0.00 H new ATOM 713 N ASP A 49 7.672 20.313 -6.086 1.00 0.00 N ATOM 714 CA ASP A 49 8.933 20.423 -5.308 1.00 0.00 C ATOM 715 C ASP A 49 8.589 20.445 -3.801 1.00 0.00 C ATOM 716 O ASP A 49 9.427 20.680 -2.955 1.00 0.00 O ATOM 717 CB ASP A 49 9.625 21.723 -5.764 1.00 0.00 C ATOM 718 CG ASP A 49 10.992 21.876 -5.076 1.00 0.00 C ATOM 719 OD1 ASP A 49 11.835 21.036 -5.349 1.00 0.00 O ATOM 720 OD2 ASP A 49 11.117 22.823 -4.316 1.00 0.00 O ATOM 0 H ASP A 49 7.290 21.208 -6.393 1.00 0.00 H new ATOM 0 HA ASP A 49 9.603 19.580 -5.475 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.755 21.712 -6.846 1.00 0.00 H new ATOM 0 HB3 ASP A 49 8.994 22.580 -5.527 1.00 0.00 H new ATOM 725 N ASP A 50 7.334 20.180 -3.551 1.00 0.00 N ATOM 726 CA ASP A 50 6.731 20.125 -2.187 1.00 0.00 C ATOM 727 C ASP A 50 6.312 18.661 -2.008 1.00 0.00 C ATOM 728 O ASP A 50 6.148 18.186 -0.902 1.00 0.00 O ATOM 729 CB ASP A 50 5.518 21.065 -2.146 1.00 0.00 C ATOM 730 CG ASP A 50 4.829 21.038 -0.768 1.00 0.00 C ATOM 731 OD1 ASP A 50 4.113 20.079 -0.524 1.00 0.00 O ATOM 732 OD2 ASP A 50 5.062 21.984 -0.035 1.00 0.00 O ATOM 0 H ASP A 50 6.660 19.987 -4.291 1.00 0.00 H new ATOM 0 HA ASP A 50 7.410 20.440 -1.394 1.00 0.00 H new ATOM 0 HB2 ASP A 50 5.837 22.082 -2.375 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.804 20.774 -2.917 1.00 0.00 H new ATOM 737 N LYS A 51 6.147 17.984 -3.119 1.00 0.00 N ATOM 738 CA LYS A 51 5.748 16.554 -3.089 1.00 0.00 C ATOM 739 C LYS A 51 7.002 15.863 -2.592 1.00 0.00 C ATOM 740 O LYS A 51 6.961 15.248 -1.560 1.00 0.00 O ATOM 741 CB LYS A 51 5.446 15.972 -4.479 1.00 0.00 C ATOM 742 CG LYS A 51 4.241 16.606 -5.152 1.00 0.00 C ATOM 743 CD LYS A 51 4.148 16.013 -6.573 1.00 0.00 C ATOM 744 CE LYS A 51 2.932 16.591 -7.293 1.00 0.00 C ATOM 745 NZ LYS A 51 2.962 16.194 -8.726 1.00 0.00 N ATOM 0 H LYS A 51 6.275 18.372 -4.054 1.00 0.00 H new ATOM 0 HA LYS A 51 4.846 16.425 -2.491 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.320 16.104 -5.117 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.278 14.899 -4.386 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.332 16.398 -4.588 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.349 17.690 -5.194 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.056 16.240 -7.132 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.069 14.927 -6.520 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.016 16.231 -6.825 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.929 17.678 -7.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.133 16.589 -9.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.830 16.558 -9.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.945 15.157 -8.799 1.00 0.00 H new ATOM 759 N GLN A 52 8.060 16.005 -3.358 1.00 0.00 N ATOM 760 CA GLN A 52 9.400 15.406 -3.058 1.00 0.00 C ATOM 761 C GLN A 52 9.610 14.901 -1.608 1.00 0.00 C ATOM 762 O GLN A 52 9.854 13.725 -1.459 1.00 0.00 O ATOM 763 CB GLN A 52 10.481 16.476 -3.442 1.00 0.00 C ATOM 764 CG GLN A 52 11.614 15.834 -4.284 1.00 0.00 C ATOM 765 CD GLN A 52 11.112 15.306 -5.648 1.00 0.00 C ATOM 766 OE1 GLN A 52 9.843 15.353 -5.965 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 11.889 14.833 -6.453 1.00 0.00 N flip ATOM 0 H GLN A 52 8.044 16.542 -4.225 1.00 0.00 H new ATOM 0 HA GLN A 52 9.484 14.494 -3.650 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.015 17.284 -4.006 1.00 0.00 H new ATOM 0 HB3 GLN A 52 10.899 16.918 -2.538 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.400 16.570 -4.450 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.059 15.013 -3.722 1.00 0.00 H new ATOM 0 HE21 GLN A 52 12.884 14.783 -6.233 1.00 0.00 H new ATOM 0 HE22 GLN A 52 11.547 14.485 -7.349 1.00 0.00 H new ATOM 776 N PRO A 53 9.515 15.727 -0.584 1.00 0.00 N ATOM 777 CA PRO A 53 9.585 15.268 0.838 1.00 0.00 C ATOM 778 C PRO A 53 8.608 14.129 1.168 1.00 0.00 C ATOM 779 O PRO A 53 8.999 13.096 1.674 1.00 0.00 O ATOM 780 CB PRO A 53 9.317 16.533 1.659 1.00 0.00 C ATOM 781 CG PRO A 53 8.543 17.431 0.670 1.00 0.00 C ATOM 782 CD PRO A 53 9.306 17.201 -0.642 1.00 0.00 C ATOM 0 HA PRO A 53 10.555 14.825 1.064 1.00 0.00 H new ATOM 0 HB2 PRO A 53 8.731 16.318 2.552 1.00 0.00 H new ATOM 0 HB3 PRO A 53 10.243 17.003 1.991 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.496 17.139 0.589 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.559 18.478 0.972 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.728 17.503 -1.515 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.246 17.751 -0.676 1.00 0.00 H new ATOM 790 N TYR A 54 7.358 14.364 0.855 1.00 0.00 N ATOM 791 CA TYR A 54 6.292 13.342 1.126 1.00 0.00 C ATOM 792 C TYR A 54 6.505 12.148 0.194 1.00 0.00 C ATOM 793 O TYR A 54 6.428 10.999 0.575 1.00 0.00 O ATOM 794 CB TYR A 54 4.893 13.938 0.856 1.00 0.00 C ATOM 795 CG TYR A 54 4.585 15.153 1.752 1.00 0.00 C ATOM 796 CD1 TYR A 54 4.888 15.154 3.104 1.00 0.00 C ATOM 797 CD2 TYR A 54 3.980 16.270 1.207 1.00 0.00 C ATOM 798 CE1 TYR A 54 4.594 16.248 3.887 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.687 17.363 1.993 1.00 0.00 C ATOM 800 CZ TYR A 54 3.992 17.361 3.340 1.00 0.00 C ATOM 801 OH TYR A 54 3.705 18.451 4.135 1.00 0.00 O ATOM 0 H TYR A 54 7.025 15.225 0.420 1.00 0.00 H new ATOM 0 HA TYR A 54 6.353 13.033 2.169 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.825 14.236 -0.190 1.00 0.00 H new ATOM 0 HB3 TYR A 54 4.137 13.170 1.019 1.00 0.00 H new ATOM 0 HD1 TYR A 54 5.359 14.289 3.548 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.735 16.286 0.155 1.00 0.00 H new ATOM 0 HE1 TYR A 54 4.837 16.234 4.939 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.215 18.229 1.552 1.00 0.00 H new ATOM 0 HH TYR A 54 2.900 18.268 4.663 1.00 0.00 H new ATOM 811 N GLU A 55 6.765 12.509 -1.029 1.00 0.00 N ATOM 812 CA GLU A 55 7.014 11.555 -2.140 1.00 0.00 C ATOM 813 C GLU A 55 8.037 10.493 -1.748 1.00 0.00 C ATOM 814 O GLU A 55 7.734 9.322 -1.741 1.00 0.00 O ATOM 815 CB GLU A 55 7.500 12.384 -3.343 1.00 0.00 C ATOM 816 CG GLU A 55 6.892 11.868 -4.639 1.00 0.00 C ATOM 817 CD GLU A 55 7.503 12.653 -5.822 1.00 0.00 C ATOM 818 OE1 GLU A 55 7.318 13.861 -5.846 1.00 0.00 O ATOM 819 OE2 GLU A 55 8.125 11.995 -6.641 1.00 0.00 O ATOM 0 H GLU A 55 6.817 13.486 -1.317 1.00 0.00 H new ATOM 0 HA GLU A 55 6.101 11.014 -2.389 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.230 13.431 -3.201 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.587 12.341 -3.404 1.00 0.00 H new ATOM 0 HG2 GLU A 55 7.090 10.802 -4.751 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.809 11.991 -4.623 1.00 0.00 H new ATOM 826 N LYS A 56 9.219 10.948 -1.436 1.00 0.00 N ATOM 827 CA LYS A 56 10.337 10.056 -1.029 1.00 0.00 C ATOM 828 C LYS A 56 9.894 9.053 0.044 1.00 0.00 C ATOM 829 O LYS A 56 10.385 7.943 0.081 1.00 0.00 O ATOM 830 CB LYS A 56 11.482 10.960 -0.532 1.00 0.00 C ATOM 831 CG LYS A 56 12.728 10.106 -0.185 1.00 0.00 C ATOM 832 CD LYS A 56 13.962 11.005 0.076 1.00 0.00 C ATOM 833 CE LYS A 56 14.406 11.715 -1.229 1.00 0.00 C ATOM 834 NZ LYS A 56 15.673 12.465 -0.996 1.00 0.00 N ATOM 0 H LYS A 56 9.462 11.939 -1.448 1.00 0.00 H new ATOM 0 HA LYS A 56 10.673 9.455 -1.874 1.00 0.00 H new ATOM 0 HB2 LYS A 56 11.736 11.692 -1.299 1.00 0.00 H new ATOM 0 HB3 LYS A 56 11.159 11.518 0.347 1.00 0.00 H new ATOM 0 HG2 LYS A 56 12.523 9.499 0.697 1.00 0.00 H new ATOM 0 HG3 LYS A 56 12.941 9.418 -1.003 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.723 11.748 0.837 1.00 0.00 H new ATOM 0 HD3 LYS A 56 14.782 10.402 0.465 1.00 0.00 H new ATOM 0 HE2 LYS A 56 14.549 10.981 -2.022 1.00 0.00 H new ATOM 0 HE3 LYS A 56 13.626 12.398 -1.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 15.963 12.938 -1.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 15.523 13.177 -0.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 16.418 11.804 -0.696 1.00 0.00 H new ATOM 848 N LYS A 57 8.966 9.460 0.878 1.00 0.00 N ATOM 849 CA LYS A 57 8.492 8.530 1.953 1.00 0.00 C ATOM 850 C LYS A 57 7.524 7.548 1.315 1.00 0.00 C ATOM 851 O LYS A 57 7.718 6.353 1.418 1.00 0.00 O ATOM 852 CB LYS A 57 7.773 9.308 3.065 1.00 0.00 C ATOM 853 CG LYS A 57 8.779 10.225 3.779 1.00 0.00 C ATOM 854 CD LYS A 57 8.100 10.818 5.030 1.00 0.00 C ATOM 855 CE LYS A 57 9.106 11.684 5.799 1.00 0.00 C ATOM 856 NZ LYS A 57 8.478 12.183 7.054 1.00 0.00 N ATOM 0 H LYS A 57 8.523 10.379 0.863 1.00 0.00 H new ATOM 0 HA LYS A 57 9.342 8.012 2.398 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.961 9.900 2.643 1.00 0.00 H new ATOM 0 HB3 LYS A 57 7.326 8.615 3.778 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.669 9.663 4.062 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.105 11.022 3.111 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.237 11.417 4.739 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.730 10.017 5.670 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.998 11.103 6.033 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.426 12.523 5.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 9.161 12.770 7.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.640 12.752 6.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.194 11.376 7.645 1.00 0.00 H new ATOM 870 N ALA A 58 6.505 8.064 0.675 1.00 0.00 N ATOM 871 CA ALA A 58 5.497 7.184 -0.001 1.00 0.00 C ATOM 872 C ALA A 58 6.285 6.101 -0.747 1.00 0.00 C ATOM 873 O ALA A 58 5.972 4.935 -0.655 1.00 0.00 O ATOM 874 CB ALA A 58 4.675 8.025 -0.967 1.00 0.00 C ATOM 0 H ALA A 58 6.325 9.064 0.590 1.00 0.00 H new ATOM 0 HA ALA A 58 4.811 6.724 0.711 1.00 0.00 H new ATOM 0 HB1 ALA A 58 3.939 7.393 -1.464 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.163 8.815 -0.417 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.333 8.470 -1.713 1.00 0.00 H new ATOM 880 N ALA A 59 7.296 6.546 -1.455 1.00 0.00 N ATOM 881 CA ALA A 59 8.179 5.635 -2.236 1.00 0.00 C ATOM 882 C ALA A 59 8.768 4.628 -1.233 1.00 0.00 C ATOM 883 O ALA A 59 8.470 3.467 -1.358 1.00 0.00 O ATOM 884 CB ALA A 59 9.289 6.469 -2.903 1.00 0.00 C ATOM 0 H ALA A 59 7.549 7.532 -1.523 1.00 0.00 H new ATOM 0 HA ALA A 59 7.639 5.108 -3.022 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.942 5.812 -3.478 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.840 7.207 -3.568 1.00 0.00 H new ATOM 0 HB3 ALA A 59 9.872 6.979 -2.136 1.00 0.00 H new ATOM 890 N LYS A 60 9.566 5.071 -0.288 1.00 0.00 N ATOM 891 CA LYS A 60 10.196 4.181 0.757 1.00 0.00 C ATOM 892 C LYS A 60 9.281 3.008 1.173 1.00 0.00 C ATOM 893 O LYS A 60 9.683 1.864 1.240 1.00 0.00 O ATOM 894 CB LYS A 60 10.529 5.045 2.000 1.00 0.00 C ATOM 895 CG LYS A 60 11.212 4.199 3.110 1.00 0.00 C ATOM 896 CD LYS A 60 11.071 4.935 4.466 1.00 0.00 C ATOM 897 CE LYS A 60 11.641 4.068 5.603 1.00 0.00 C ATOM 898 NZ LYS A 60 10.927 2.758 5.672 1.00 0.00 N ATOM 0 H LYS A 60 9.819 6.054 -0.191 1.00 0.00 H new ATOM 0 HA LYS A 60 11.096 3.742 0.327 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.185 5.866 1.710 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.615 5.491 2.391 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.752 3.213 3.168 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.265 4.046 2.872 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.598 5.889 4.427 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.022 5.158 4.660 1.00 0.00 H new ATOM 0 HE2 LYS A 60 12.706 3.900 5.441 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.542 4.593 6.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 11.054 2.343 6.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 9.913 2.905 5.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 11.316 2.112 4.955 1.00 0.00 H new ATOM 912 N LEU A 61 8.052 3.361 1.438 1.00 0.00 N ATOM 913 CA LEU A 61 7.029 2.355 1.863 1.00 0.00 C ATOM 914 C LEU A 61 6.580 1.497 0.682 1.00 0.00 C ATOM 915 O LEU A 61 6.621 0.286 0.763 1.00 0.00 O ATOM 916 CB LEU A 61 5.854 3.124 2.468 1.00 0.00 C ATOM 917 CG LEU A 61 6.387 4.143 3.510 1.00 0.00 C ATOM 918 CD1 LEU A 61 5.201 4.902 4.098 1.00 0.00 C ATOM 919 CD2 LEU A 61 7.192 3.431 4.624 1.00 0.00 C ATOM 0 H LEU A 61 7.706 4.319 1.378 1.00 0.00 H new ATOM 0 HA LEU A 61 7.451 1.672 2.600 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.303 3.643 1.684 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.158 2.432 2.942 1.00 0.00 H new ATOM 0 HG LEU A 61 7.065 4.842 3.021 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.559 5.623 4.833 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.674 5.427 3.301 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.522 4.199 4.580 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.553 4.169 5.340 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.550 2.714 5.135 1.00 0.00 H new ATOM 0 HD23 LEU A 61 8.040 2.908 4.182 1.00 0.00 H new ATOM 931 N LYS A 62 6.147 2.126 -0.380 1.00 0.00 N ATOM 932 CA LYS A 62 5.694 1.390 -1.602 1.00 0.00 C ATOM 933 C LYS A 62 6.778 0.326 -1.864 1.00 0.00 C ATOM 934 O LYS A 62 6.498 -0.829 -2.070 1.00 0.00 O ATOM 935 CB LYS A 62 5.593 2.391 -2.767 1.00 0.00 C ATOM 936 CG LYS A 62 4.580 1.864 -3.795 1.00 0.00 C ATOM 937 CD LYS A 62 4.468 2.877 -4.954 1.00 0.00 C ATOM 938 CE LYS A 62 3.224 2.555 -5.794 1.00 0.00 C ATOM 939 NZ LYS A 62 1.994 2.764 -4.972 1.00 0.00 N ATOM 0 H LYS A 62 6.087 3.142 -0.454 1.00 0.00 H new ATOM 0 HA LYS A 62 4.717 0.921 -1.487 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.281 3.368 -2.398 1.00 0.00 H new ATOM 0 HB3 LYS A 62 6.569 2.524 -3.234 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.898 0.893 -4.173 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.607 1.720 -3.325 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.402 3.891 -4.560 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.362 2.834 -5.577 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.195 3.192 -6.678 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.267 1.524 -6.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 1.188 2.965 -5.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 1.797 1.906 -4.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 2.140 3.567 -4.327 1.00 0.00 H new