USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=18 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 16 CYS SG : rot -30:sc= -4.11! USER MOD Set 1.2: A 17 SER OG : rot 85:sc= 0.551 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -175:sc= -0.286 (180deg=-0.387) USER MOD Single : A 24 LYS NZ :NH3+ 167:sc= -0.0105 (180deg=-0.181) USER MOD Single : A 27 HIS : no HD1:sc= -0.0087 X(o=-0.0087,f=-0.0035) USER MOD Single : A 31 SER OG : rot 180:sc= -0.141 USER MOD Single : A 37 LYS NZ :NH3+ -160:sc= -0.0424 (180deg=-0.453) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.116 F(o=-1.6,f=-0.12) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.491 F(o=-1.4,f=-0.49) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -146:sc= 0 (180deg=-1.23) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.212 F(o=-1.9,f=-0.21) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ -148:sc= 0.318 (180deg=-0.69) USER MOD Single : A 57 LYS NZ :NH3+ -160:sc= -0.0556 (180deg=-0.494) USER MOD Single : A 60 LYS NZ :NH3+ -105:sc= -2.82! (180deg=-5.49!) USER MOD Single : A 62 LYS NZ :NH3+ 135:sc= -0.105 (180deg=-0.816) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 8 0.349 0.410 -2.517 1.00 0.00 N ATOM 86 CA PRO A 8 0.148 1.375 -1.382 1.00 0.00 C ATOM 87 C PRO A 8 0.215 2.870 -1.807 1.00 0.00 C ATOM 88 O PRO A 8 0.270 3.128 -2.995 1.00 0.00 O ATOM 89 CB PRO A 8 1.234 0.940 -0.377 1.00 0.00 C ATOM 90 CG PRO A 8 1.361 -0.565 -0.642 1.00 0.00 C ATOM 91 CD PRO A 8 1.382 -0.607 -2.165 1.00 0.00 C ATOM 0 HA PRO A 8 -0.854 1.333 -0.954 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.176 1.462 -0.549 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.938 1.146 0.652 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.270 -0.982 -0.208 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.523 -1.126 -0.228 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.362 -0.349 -2.567 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.130 -1.595 -2.550 1.00 0.00 H new ATOM 99 N PRO A 9 0.205 3.805 -0.868 1.00 0.00 N ATOM 100 CA PRO A 9 0.200 5.282 -1.138 1.00 0.00 C ATOM 101 C PRO A 9 0.878 5.802 -2.421 1.00 0.00 C ATOM 102 O PRO A 9 1.707 5.148 -3.025 1.00 0.00 O ATOM 103 CB PRO A 9 0.802 5.841 0.141 1.00 0.00 C ATOM 104 CG PRO A 9 0.099 4.969 1.210 1.00 0.00 C ATOM 105 CD PRO A 9 0.208 3.550 0.608 1.00 0.00 C ATOM 0 HA PRO A 9 -0.812 5.618 -1.366 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.886 5.731 0.168 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.586 6.902 0.268 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.593 5.038 2.179 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.939 5.268 1.359 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.120 3.046 0.928 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.628 2.919 0.910 1.00 0.00 H new ATOM 113 N SER A 10 0.501 7.001 -2.780 1.00 0.00 N ATOM 114 CA SER A 10 1.053 7.655 -4.011 1.00 0.00 C ATOM 115 C SER A 10 2.061 8.787 -3.775 1.00 0.00 C ATOM 116 O SER A 10 2.892 9.021 -4.631 1.00 0.00 O ATOM 117 CB SER A 10 -0.139 8.192 -4.826 1.00 0.00 C ATOM 118 OG SER A 10 -0.944 7.052 -5.099 1.00 0.00 O ATOM 0 H SER A 10 -0.176 7.566 -2.267 1.00 0.00 H new ATOM 0 HA SER A 10 1.624 6.889 -4.536 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.695 8.942 -4.264 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.196 8.668 -5.748 1.00 0.00 H new ATOM 0 HG SER A 10 -1.729 7.323 -5.619 1.00 0.00 H new ATOM 124 N ALA A 11 1.939 9.425 -2.631 1.00 0.00 N ATOM 125 CA ALA A 11 2.786 10.581 -2.151 1.00 0.00 C ATOM 126 C ALA A 11 1.730 11.582 -1.704 1.00 0.00 C ATOM 127 O ALA A 11 1.802 12.205 -0.661 1.00 0.00 O ATOM 128 CB ALA A 11 3.606 11.211 -3.267 1.00 0.00 C ATOM 0 H ALA A 11 1.223 9.167 -1.952 1.00 0.00 H new ATOM 0 HA ALA A 11 3.504 10.273 -1.391 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.195 12.036 -2.865 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.274 10.463 -3.695 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.938 11.586 -4.042 1.00 0.00 H new ATOM 134 N PHE A 12 0.758 11.685 -2.573 1.00 0.00 N ATOM 135 CA PHE A 12 -0.421 12.552 -2.415 1.00 0.00 C ATOM 136 C PHE A 12 -0.952 12.123 -1.051 1.00 0.00 C ATOM 137 O PHE A 12 -1.272 12.946 -0.234 1.00 0.00 O ATOM 138 CB PHE A 12 -1.307 12.201 -3.636 1.00 0.00 C ATOM 139 CG PHE A 12 -2.809 12.528 -3.597 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.447 13.179 -2.567 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.565 12.105 -4.674 1.00 0.00 C ATOM 142 CE1 PHE A 12 -4.802 13.396 -2.610 1.00 0.00 C ATOM 143 CE2 PHE A 12 -4.923 12.325 -4.717 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.543 12.972 -3.679 1.00 0.00 C ATOM 0 H PHE A 12 0.748 11.157 -3.446 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.303 13.636 -2.414 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.884 12.708 -4.504 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.210 11.130 -3.814 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.877 13.523 -1.717 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.083 11.594 -5.494 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.288 13.907 -1.792 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.499 11.989 -5.566 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.609 13.146 -3.705 1.00 0.00 H new ATOM 154 N PHE A 13 -1.007 10.832 -0.838 1.00 0.00 N ATOM 155 CA PHE A 13 -1.517 10.285 0.456 1.00 0.00 C ATOM 156 C PHE A 13 -1.072 11.067 1.721 1.00 0.00 C ATOM 157 O PHE A 13 -1.873 11.361 2.585 1.00 0.00 O ATOM 158 CB PHE A 13 -1.070 8.824 0.620 1.00 0.00 C ATOM 159 CG PHE A 13 -2.039 8.207 1.647 1.00 0.00 C ATOM 160 CD1 PHE A 13 -3.317 7.843 1.253 1.00 0.00 C ATOM 161 CD2 PHE A 13 -1.668 8.029 2.966 1.00 0.00 C ATOM 162 CE1 PHE A 13 -4.211 7.316 2.161 1.00 0.00 C ATOM 163 CE2 PHE A 13 -2.562 7.501 3.877 1.00 0.00 C ATOM 164 CZ PHE A 13 -3.832 7.145 3.475 1.00 0.00 C ATOM 0 H PHE A 13 -0.717 10.126 -1.514 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.601 10.381 0.390 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.115 8.291 -0.330 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.039 8.766 0.970 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.616 7.974 0.223 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.674 8.304 3.286 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.205 7.038 1.843 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.266 7.367 4.907 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.529 6.732 4.189 1.00 0.00 H new ATOM 174 N LEU A 14 0.190 11.401 1.803 1.00 0.00 N ATOM 175 CA LEU A 14 0.679 12.145 3.002 1.00 0.00 C ATOM 176 C LEU A 14 0.027 13.532 3.062 1.00 0.00 C ATOM 177 O LEU A 14 -0.652 13.898 4.007 1.00 0.00 O ATOM 178 CB LEU A 14 2.222 12.313 2.937 1.00 0.00 C ATOM 179 CG LEU A 14 3.062 10.990 2.847 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.540 9.880 3.787 1.00 0.00 C ATOM 181 CD2 LEU A 14 3.212 10.470 1.402 1.00 0.00 C ATOM 0 H LEU A 14 0.898 11.193 1.098 1.00 0.00 H new ATOM 0 HA LEU A 14 0.413 11.576 3.893 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.463 12.931 2.072 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.544 12.863 3.821 1.00 0.00 H new ATOM 0 HG LEU A 14 4.058 11.263 3.195 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.161 8.991 3.680 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.580 10.228 4.819 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.510 9.637 3.526 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.802 9.554 1.405 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.226 10.266 0.985 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.714 11.223 0.795 1.00 0.00 H new ATOM 193 N PHE A 15 0.259 14.265 2.010 1.00 0.00 N ATOM 194 CA PHE A 15 -0.289 15.644 1.881 1.00 0.00 C ATOM 195 C PHE A 15 -1.831 15.634 2.073 1.00 0.00 C ATOM 196 O PHE A 15 -2.382 16.518 2.693 1.00 0.00 O ATOM 197 CB PHE A 15 0.250 16.125 0.489 1.00 0.00 C ATOM 198 CG PHE A 15 -0.732 16.815 -0.466 1.00 0.00 C ATOM 199 CD1 PHE A 15 -1.737 16.076 -1.058 1.00 0.00 C ATOM 200 CD2 PHE A 15 -0.597 18.159 -0.780 1.00 0.00 C ATOM 201 CE1 PHE A 15 -2.594 16.659 -1.953 1.00 0.00 C ATOM 202 CE2 PHE A 15 -1.463 18.744 -1.681 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.457 17.992 -2.265 1.00 0.00 C ATOM 0 H PHE A 15 0.819 13.958 1.215 1.00 0.00 H new ATOM 0 HA PHE A 15 0.028 16.351 2.647 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.077 16.812 0.671 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.663 15.258 -0.026 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.848 15.030 -0.813 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.184 18.746 -0.320 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.376 16.073 -2.413 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.361 19.791 -1.928 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.133 18.451 -2.972 1.00 0.00 H new ATOM 213 N CYS A 16 -2.493 14.636 1.547 1.00 0.00 N ATOM 214 CA CYS A 16 -3.976 14.526 1.675 1.00 0.00 C ATOM 215 C CYS A 16 -4.399 14.380 3.121 1.00 0.00 C ATOM 216 O CYS A 16 -5.287 15.079 3.554 1.00 0.00 O ATOM 217 CB CYS A 16 -4.532 13.299 0.910 1.00 0.00 C ATOM 218 SG CYS A 16 -4.269 11.638 1.575 1.00 0.00 S ATOM 0 H CYS A 16 -2.058 13.877 1.023 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.377 15.446 1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.607 13.441 0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.106 13.320 -0.093 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.157 11.611 2.247 1.00 0.00 H new ATOM 223 N SER A 17 -3.781 13.479 3.838 1.00 0.00 N ATOM 224 CA SER A 17 -4.142 13.282 5.274 1.00 0.00 C ATOM 225 C SER A 17 -4.258 14.625 6.000 1.00 0.00 C ATOM 226 O SER A 17 -5.210 14.892 6.706 1.00 0.00 O ATOM 227 CB SER A 17 -3.071 12.432 5.944 1.00 0.00 C ATOM 228 OG SER A 17 -3.119 11.199 5.241 1.00 0.00 O ATOM 0 H SER A 17 -3.040 12.870 3.491 1.00 0.00 H new ATOM 0 HA SER A 17 -5.109 12.781 5.326 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.088 12.896 5.868 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.277 12.294 7.005 1.00 0.00 H new ATOM 0 HG SER A 17 -2.572 11.263 4.430 1.00 0.00 H new ATOM 234 N GLU A 18 -3.243 15.414 5.774 1.00 0.00 N ATOM 235 CA GLU A 18 -3.151 16.773 6.379 1.00 0.00 C ATOM 236 C GLU A 18 -4.371 17.656 6.026 1.00 0.00 C ATOM 237 O GLU A 18 -4.852 18.431 6.831 1.00 0.00 O ATOM 238 CB GLU A 18 -1.842 17.383 5.866 1.00 0.00 C ATOM 239 CG GLU A 18 -1.585 18.757 6.523 1.00 0.00 C ATOM 240 CD GLU A 18 -1.836 19.916 5.540 1.00 0.00 C ATOM 241 OE1 GLU A 18 -2.993 20.125 5.220 1.00 0.00 O ATOM 242 OE2 GLU A 18 -0.856 20.531 5.159 1.00 0.00 O ATOM 0 H GLU A 18 -2.453 15.166 5.179 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.155 16.709 7.467 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -1.012 16.710 6.082 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.887 17.495 4.783 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.232 18.871 7.393 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.557 18.801 6.883 1.00 0.00 H new ATOM 249 N TYR A 19 -4.817 17.490 4.809 1.00 0.00 N ATOM 250 CA TYR A 19 -5.993 18.258 4.269 1.00 0.00 C ATOM 251 C TYR A 19 -7.373 17.719 4.641 1.00 0.00 C ATOM 252 O TYR A 19 -8.301 18.484 4.809 1.00 0.00 O ATOM 253 CB TYR A 19 -5.932 18.294 2.739 1.00 0.00 C ATOM 254 CG TYR A 19 -5.000 19.402 2.261 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.658 19.322 2.553 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.469 20.482 1.551 1.00 0.00 C ATOM 257 CE1 TYR A 19 -2.791 20.306 2.141 1.00 0.00 C ATOM 258 CE2 TYR A 19 -4.608 21.468 1.137 1.00 0.00 C ATOM 259 CZ TYR A 19 -3.262 21.391 1.428 1.00 0.00 C ATOM 260 OH TYR A 19 -2.406 22.392 1.016 1.00 0.00 O ATOM 0 H TYR A 19 -4.407 16.836 4.143 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.897 19.240 4.733 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.585 17.332 2.362 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.931 18.453 2.334 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.282 18.478 3.112 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.521 20.555 1.318 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.739 20.230 2.375 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.988 22.311 0.579 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.912 23.074 0.527 1.00 0.00 H new ATOM 270 N ARG A 20 -7.448 16.419 4.733 1.00 0.00 N ATOM 271 CA ARG A 20 -8.712 15.704 5.078 1.00 0.00 C ATOM 272 C ARG A 20 -9.686 16.570 5.899 1.00 0.00 C ATOM 273 O ARG A 20 -10.729 16.903 5.380 1.00 0.00 O ATOM 274 CB ARG A 20 -8.294 14.390 5.806 1.00 0.00 C ATOM 275 CG ARG A 20 -9.481 13.671 6.489 1.00 0.00 C ATOM 276 CD ARG A 20 -9.039 12.234 6.853 1.00 0.00 C ATOM 277 NE ARG A 20 -7.800 12.295 7.688 1.00 0.00 N ATOM 278 CZ ARG A 20 -7.719 11.618 8.800 1.00 0.00 C ATOM 279 NH1 ARG A 20 -7.309 10.380 8.740 1.00 0.00 N ATOM 280 NH2 ARG A 20 -8.044 12.190 9.927 1.00 0.00 N ATOM 0 H ARG A 20 -6.653 15.799 4.577 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.278 15.471 4.176 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.833 13.714 5.086 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.537 14.622 6.556 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.787 14.212 7.385 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.343 13.645 5.822 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.834 11.724 7.397 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.853 11.658 5.947 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.013 12.870 7.386 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.062 9.967 7.840 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.235 9.825 9.593 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.359 13.160 9.934 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.983 11.667 10.801 1.00 0.00 H new ATOM 294 N PRO A 21 -9.359 16.943 7.114 1.00 0.00 N ATOM 295 CA PRO A 21 -10.293 17.697 7.993 1.00 0.00 C ATOM 296 C PRO A 21 -10.486 19.144 7.501 1.00 0.00 C ATOM 297 O PRO A 21 -11.564 19.699 7.583 1.00 0.00 O ATOM 298 CB PRO A 21 -9.639 17.600 9.356 1.00 0.00 C ATOM 299 CG PRO A 21 -8.136 17.670 9.004 1.00 0.00 C ATOM 300 CD PRO A 21 -8.051 16.710 7.806 1.00 0.00 C ATOM 0 HA PRO A 21 -11.307 17.297 8.004 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.942 18.416 10.012 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.895 16.671 9.865 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.824 18.681 8.741 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.506 17.347 9.833 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.203 16.940 7.161 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.938 15.673 8.123 1.00 0.00 H new ATOM 308 N LYS A 22 -9.408 19.691 7.010 1.00 0.00 N ATOM 309 CA LYS A 22 -9.366 21.086 6.482 1.00 0.00 C ATOM 310 C LYS A 22 -10.327 21.375 5.312 1.00 0.00 C ATOM 311 O LYS A 22 -10.951 22.418 5.280 1.00 0.00 O ATOM 312 CB LYS A 22 -7.912 21.366 6.050 1.00 0.00 C ATOM 313 CG LYS A 22 -7.669 22.882 5.779 1.00 0.00 C ATOM 314 CD LYS A 22 -6.753 23.499 6.870 1.00 0.00 C ATOM 315 CE LYS A 22 -5.250 23.329 6.502 1.00 0.00 C ATOM 316 NZ LYS A 22 -4.866 21.904 6.279 1.00 0.00 N ATOM 0 H LYS A 22 -8.514 19.204 6.951 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.705 21.746 7.281 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.230 21.022 6.827 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.684 20.795 5.150 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.211 23.012 4.798 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.623 23.409 5.758 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.984 24.558 6.987 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.952 23.021 7.829 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.034 23.904 5.601 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.636 23.745 7.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.840 21.842 6.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.123 21.340 7.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.368 21.536 5.446 1.00 0.00 H new ATOM 330 N ILE A 23 -10.454 20.453 4.388 1.00 0.00 N ATOM 331 CA ILE A 23 -11.354 20.693 3.222 1.00 0.00 C ATOM 332 C ILE A 23 -12.735 20.289 3.668 1.00 0.00 C ATOM 333 O ILE A 23 -13.704 20.963 3.409 1.00 0.00 O ATOM 334 CB ILE A 23 -10.948 19.821 2.016 1.00 0.00 C ATOM 335 CG1 ILE A 23 -9.423 19.891 1.762 1.00 0.00 C ATOM 336 CG2 ILE A 23 -11.666 20.406 0.764 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.041 18.805 0.748 1.00 0.00 C ATOM 0 H ILE A 23 -9.976 19.552 4.392 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.301 21.737 2.912 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.223 18.784 2.212 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.148 20.875 1.383 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.878 19.745 2.695 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.405 19.816 -0.114 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -12.745 20.373 0.915 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.352 21.439 0.614 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.968 18.844 0.560 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.304 17.826 1.147 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.579 18.973 -0.185 1.00 0.00 H new ATOM 349 N LYS A 24 -12.748 19.180 4.341 1.00 0.00 N ATOM 350 CA LYS A 24 -13.989 18.583 4.886 1.00 0.00 C ATOM 351 C LYS A 24 -14.650 19.549 5.881 1.00 0.00 C ATOM 352 O LYS A 24 -15.831 19.462 6.155 1.00 0.00 O ATOM 353 CB LYS A 24 -13.543 17.298 5.519 1.00 0.00 C ATOM 354 CG LYS A 24 -14.749 16.419 5.952 1.00 0.00 C ATOM 355 CD LYS A 24 -14.642 15.018 5.299 1.00 0.00 C ATOM 356 CE LYS A 24 -13.413 14.246 5.832 1.00 0.00 C ATOM 357 NZ LYS A 24 -13.588 13.927 7.278 1.00 0.00 N ATOM 0 H LYS A 24 -11.908 18.639 4.544 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.750 18.394 4.129 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.922 16.743 4.816 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.922 17.517 6.388 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.769 16.323 7.038 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.683 16.897 5.657 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -15.549 14.449 5.503 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -14.568 15.123 4.217 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -13.279 13.326 5.263 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.512 14.842 5.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.874 13.229 7.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.474 14.794 7.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -14.539 13.535 7.435 1.00 0.00 H new ATOM 371 N GLY A 25 -13.837 20.445 6.377 1.00 0.00 N ATOM 372 CA GLY A 25 -14.296 21.465 7.361 1.00 0.00 C ATOM 373 C GLY A 25 -15.014 22.582 6.605 1.00 0.00 C ATOM 374 O GLY A 25 -16.104 22.985 6.966 1.00 0.00 O ATOM 0 H GLY A 25 -12.849 20.512 6.133 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.966 21.011 8.092 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.447 21.867 7.913 1.00 0.00 H new ATOM 378 N GLU A 26 -14.358 23.040 5.572 1.00 0.00 N ATOM 379 CA GLU A 26 -14.912 24.128 4.715 1.00 0.00 C ATOM 380 C GLU A 26 -16.161 23.659 3.952 1.00 0.00 C ATOM 381 O GLU A 26 -17.180 24.322 3.926 1.00 0.00 O ATOM 382 CB GLU A 26 -13.832 24.558 3.708 1.00 0.00 C ATOM 383 CG GLU A 26 -12.553 25.046 4.423 1.00 0.00 C ATOM 384 CD GLU A 26 -12.779 26.416 5.086 1.00 0.00 C ATOM 385 OE1 GLU A 26 -13.435 26.440 6.114 1.00 0.00 O ATOM 386 OE2 GLU A 26 -12.278 27.373 4.518 1.00 0.00 O ATOM 0 H GLU A 26 -13.442 22.698 5.281 1.00 0.00 H new ATOM 0 HA GLU A 26 -15.201 24.963 5.353 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.588 23.720 3.055 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -14.221 25.354 3.073 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -12.254 24.318 5.177 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -11.735 25.116 3.706 1.00 0.00 H new ATOM 393 N HIS A 27 -16.008 22.505 3.357 1.00 0.00 N ATOM 394 CA HIS A 27 -17.065 21.842 2.550 1.00 0.00 C ATOM 395 C HIS A 27 -17.358 20.421 3.075 1.00 0.00 C ATOM 396 O HIS A 27 -16.859 19.448 2.542 1.00 0.00 O ATOM 397 CB HIS A 27 -16.578 21.785 1.080 1.00 0.00 C ATOM 398 CG HIS A 27 -15.913 23.116 0.704 1.00 0.00 C ATOM 399 ND1 HIS A 27 -16.532 24.243 0.603 1.00 0.00 N ATOM 400 CD2 HIS A 27 -14.591 23.422 0.408 1.00 0.00 C ATOM 401 CE1 HIS A 27 -15.697 25.176 0.279 1.00 0.00 C ATOM 402 NE2 HIS A 27 -14.478 24.711 0.145 1.00 0.00 N ATOM 0 H HIS A 27 -15.141 21.970 3.405 1.00 0.00 H new ATOM 0 HA HIS A 27 -17.993 22.410 2.622 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -15.871 20.965 0.952 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -17.419 21.587 0.415 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -13.777 22.712 0.395 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -15.970 26.211 0.136 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.635 25.227 -0.105 1.00 0.00 H new ATOM 410 N PRO A 28 -18.161 20.330 4.109 1.00 0.00 N ATOM 411 CA PRO A 28 -18.828 19.058 4.507 1.00 0.00 C ATOM 412 C PRO A 28 -20.050 18.868 3.581 1.00 0.00 C ATOM 413 O PRO A 28 -21.160 18.644 4.019 1.00 0.00 O ATOM 414 CB PRO A 28 -19.155 19.298 5.983 1.00 0.00 C ATOM 415 CG PRO A 28 -19.546 20.802 5.980 1.00 0.00 C ATOM 416 CD PRO A 28 -18.509 21.452 5.022 1.00 0.00 C ATOM 0 HA PRO A 28 -18.251 18.139 4.406 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -19.971 18.664 6.330 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -18.300 19.099 6.629 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -20.566 20.950 5.625 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -19.491 21.232 6.980 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -18.932 22.298 4.481 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -17.636 21.822 5.560 1.00 0.00 H new ATOM 424 N GLY A 29 -19.760 18.973 2.307 1.00 0.00 N ATOM 425 CA GLY A 29 -20.760 18.834 1.215 1.00 0.00 C ATOM 426 C GLY A 29 -20.336 17.751 0.221 1.00 0.00 C ATOM 427 O GLY A 29 -21.176 17.114 -0.383 1.00 0.00 O ATOM 0 H GLY A 29 -18.816 19.160 1.969 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -21.733 18.585 1.637 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.872 19.786 0.696 1.00 0.00 H new ATOM 431 N LEU A 30 -19.042 17.572 0.084 1.00 0.00 N ATOM 432 CA LEU A 30 -18.504 16.551 -0.853 1.00 0.00 C ATOM 433 C LEU A 30 -18.260 15.216 -0.129 1.00 0.00 C ATOM 434 O LEU A 30 -18.522 15.078 1.050 1.00 0.00 O ATOM 435 CB LEU A 30 -17.152 17.034 -1.483 1.00 0.00 C ATOM 436 CG LEU A 30 -16.606 18.404 -1.004 1.00 0.00 C ATOM 437 CD1 LEU A 30 -15.168 18.579 -1.563 1.00 0.00 C ATOM 438 CD2 LEU A 30 -17.458 19.545 -1.592 1.00 0.00 C ATOM 0 H LEU A 30 -18.332 18.101 0.592 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.245 16.408 -1.639 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.394 16.277 -1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -17.278 17.078 -2.565 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.628 18.435 0.085 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -14.765 19.538 -1.237 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -14.533 17.774 -1.193 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -15.195 18.548 -2.652 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -17.068 20.504 -1.251 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.419 19.504 -2.681 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -18.491 19.435 -1.261 1.00 0.00 H new ATOM 450 N SER A 31 -17.752 14.282 -0.891 1.00 0.00 N ATOM 451 CA SER A 31 -17.438 12.910 -0.396 1.00 0.00 C ATOM 452 C SER A 31 -15.918 12.722 -0.365 1.00 0.00 C ATOM 453 O SER A 31 -15.181 13.596 -0.770 1.00 0.00 O ATOM 454 CB SER A 31 -18.056 11.883 -1.355 1.00 0.00 C ATOM 455 OG SER A 31 -17.923 10.622 -0.713 1.00 0.00 O ATOM 0 H SER A 31 -17.534 14.423 -1.877 1.00 0.00 H new ATOM 0 HA SER A 31 -17.844 12.773 0.606 1.00 0.00 H new ATOM 0 HB2 SER A 31 -19.103 12.113 -1.552 1.00 0.00 H new ATOM 0 HB3 SER A 31 -17.543 11.888 -2.317 1.00 0.00 H new ATOM 0 HG SER A 31 -18.305 9.923 -1.283 1.00 0.00 H new ATOM 461 N ILE A 32 -15.482 11.577 0.096 1.00 0.00 N ATOM 462 CA ILE A 32 -14.016 11.282 0.165 1.00 0.00 C ATOM 463 C ILE A 32 -13.475 10.996 -1.251 1.00 0.00 C ATOM 464 O ILE A 32 -12.328 10.647 -1.448 1.00 0.00 O ATOM 465 CB ILE A 32 -13.852 10.081 1.098 1.00 0.00 C ATOM 466 CG1 ILE A 32 -12.354 9.773 1.393 1.00 0.00 C ATOM 467 CG2 ILE A 32 -14.540 8.808 0.512 1.00 0.00 C ATOM 468 CD1 ILE A 32 -11.617 10.973 2.055 1.00 0.00 C ATOM 0 H ILE A 32 -16.085 10.825 0.431 1.00 0.00 H new ATOM 0 HA ILE A 32 -13.446 12.127 0.552 1.00 0.00 H new ATOM 0 HB ILE A 32 -14.339 10.350 2.035 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -12.287 8.904 2.048 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -11.851 9.510 0.463 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -14.405 7.973 1.199 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -15.605 8.999 0.378 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -14.091 8.562 -0.450 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -10.577 10.704 2.239 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -11.657 11.836 1.390 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -12.100 11.220 3.000 1.00 0.00 H new ATOM 480 N GLY A 33 -14.367 11.163 -2.186 1.00 0.00 N ATOM 481 CA GLY A 33 -14.071 10.955 -3.636 1.00 0.00 C ATOM 482 C GLY A 33 -14.035 12.316 -4.350 1.00 0.00 C ATOM 483 O GLY A 33 -13.634 12.404 -5.491 1.00 0.00 O ATOM 0 H GLY A 33 -15.329 11.447 -1.998 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.115 10.445 -3.754 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -14.831 10.316 -4.086 1.00 0.00 H new ATOM 487 N ASP A 34 -14.447 13.339 -3.644 1.00 0.00 N ATOM 488 CA ASP A 34 -14.489 14.733 -4.163 1.00 0.00 C ATOM 489 C ASP A 34 -13.371 15.508 -3.474 1.00 0.00 C ATOM 490 O ASP A 34 -12.615 16.230 -4.091 1.00 0.00 O ATOM 491 CB ASP A 34 -15.851 15.311 -3.814 1.00 0.00 C ATOM 492 CG ASP A 34 -16.975 14.585 -4.577 1.00 0.00 C ATOM 493 OD1 ASP A 34 -16.959 14.670 -5.795 1.00 0.00 O ATOM 494 OD2 ASP A 34 -17.790 13.985 -3.895 1.00 0.00 O ATOM 0 H ASP A 34 -14.771 13.254 -2.681 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.348 14.784 -5.243 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.022 15.225 -2.741 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.871 16.374 -4.056 1.00 0.00 H new ATOM 499 N VAL A 35 -13.312 15.308 -2.187 1.00 0.00 N ATOM 500 CA VAL A 35 -12.296 15.958 -1.313 1.00 0.00 C ATOM 501 C VAL A 35 -10.935 15.417 -1.727 1.00 0.00 C ATOM 502 O VAL A 35 -9.935 16.072 -1.530 1.00 0.00 O ATOM 503 CB VAL A 35 -12.589 15.581 0.163 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.443 16.024 1.103 1.00 0.00 C ATOM 505 CG2 VAL A 35 -13.897 16.222 0.674 1.00 0.00 C ATOM 0 H VAL A 35 -13.954 14.694 -1.686 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.320 17.043 -1.410 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.684 14.495 0.178 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.684 15.743 2.128 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.516 15.536 0.801 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.320 17.105 1.043 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -14.063 15.932 1.711 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.820 17.307 0.609 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.733 15.880 0.063 1.00 0.00 H new ATOM 515 N ALA A 36 -10.985 14.243 -2.304 1.00 0.00 N ATOM 516 CA ALA A 36 -9.789 13.517 -2.776 1.00 0.00 C ATOM 517 C ALA A 36 -9.563 13.796 -4.243 1.00 0.00 C ATOM 518 O ALA A 36 -8.444 14.033 -4.637 1.00 0.00 O ATOM 519 CB ALA A 36 -10.013 12.036 -2.548 1.00 0.00 C ATOM 0 H ALA A 36 -11.858 13.742 -2.470 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.906 13.846 -2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.141 11.479 -2.890 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.168 11.851 -1.485 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.892 11.711 -3.105 1.00 0.00 H new ATOM 525 N LYS A 37 -10.593 13.768 -5.041 1.00 0.00 N ATOM 526 CA LYS A 37 -10.368 14.045 -6.481 1.00 0.00 C ATOM 527 C LYS A 37 -9.985 15.523 -6.723 1.00 0.00 C ATOM 528 O LYS A 37 -9.337 15.844 -7.701 1.00 0.00 O ATOM 529 CB LYS A 37 -11.659 13.657 -7.197 1.00 0.00 C ATOM 530 CG LYS A 37 -11.584 13.897 -8.701 1.00 0.00 C ATOM 531 CD LYS A 37 -10.402 13.094 -9.308 1.00 0.00 C ATOM 532 CE LYS A 37 -10.454 13.135 -10.841 1.00 0.00 C ATOM 533 NZ LYS A 37 -11.660 12.407 -11.332 1.00 0.00 N ATOM 0 H LYS A 37 -11.555 13.571 -4.767 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.528 13.468 -6.868 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.873 12.605 -7.010 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.488 14.230 -6.781 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.519 13.596 -9.173 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.453 14.960 -8.902 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.456 13.509 -8.959 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.443 12.060 -8.965 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.479 14.169 -11.184 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.553 12.683 -11.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.525 12.144 -12.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.802 11.548 -10.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.495 13.021 -11.247 1.00 0.00 H new ATOM 547 N LYS A 38 -10.363 16.383 -5.810 1.00 0.00 N ATOM 548 CA LYS A 38 -10.057 17.833 -5.959 1.00 0.00 C ATOM 549 C LYS A 38 -8.642 17.973 -5.449 1.00 0.00 C ATOM 550 O LYS A 38 -7.749 18.412 -6.146 1.00 0.00 O ATOM 551 CB LYS A 38 -11.060 18.618 -5.109 1.00 0.00 C ATOM 552 CG LYS A 38 -10.857 20.129 -5.289 1.00 0.00 C ATOM 553 CD LYS A 38 -12.042 20.836 -4.608 1.00 0.00 C ATOM 554 CE LYS A 38 -11.927 22.349 -4.822 1.00 0.00 C ATOM 555 NZ LYS A 38 -13.136 23.024 -4.272 1.00 0.00 N ATOM 0 H LYS A 38 -10.874 16.137 -4.962 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.135 18.211 -6.978 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.077 18.346 -5.393 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.941 18.352 -4.059 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.914 20.445 -4.844 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.812 20.387 -6.347 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.983 20.470 -5.020 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.051 20.609 -3.542 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.031 22.729 -4.331 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.826 22.570 -5.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.057 24.051 -4.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.984 22.669 -4.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.213 22.824 -3.254 1.00 0.00 H new ATOM 569 N LEU A 39 -8.491 17.577 -4.221 1.00 0.00 N ATOM 570 CA LEU A 39 -7.168 17.622 -3.550 1.00 0.00 C ATOM 571 C LEU A 39 -6.095 16.956 -4.456 1.00 0.00 C ATOM 572 O LEU A 39 -4.990 17.433 -4.593 1.00 0.00 O ATOM 573 CB LEU A 39 -7.432 16.916 -2.254 1.00 0.00 C ATOM 574 CG LEU A 39 -6.203 16.468 -1.580 1.00 0.00 C ATOM 575 CD1 LEU A 39 -5.336 17.640 -1.092 1.00 0.00 C ATOM 576 CD2 LEU A 39 -6.617 15.620 -0.392 1.00 0.00 C ATOM 0 H LEU A 39 -9.248 17.215 -3.640 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.764 18.618 -3.367 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -7.981 17.583 -1.589 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.072 16.054 -2.441 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.600 15.905 -2.292 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.443 17.252 -0.602 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.045 18.256 -1.943 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.905 18.243 -0.384 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.728 15.270 0.133 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.227 16.217 0.286 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.194 14.763 -0.740 1.00 0.00 H new ATOM 588 N GLY A 40 -6.465 15.851 -5.051 1.00 0.00 N ATOM 589 CA GLY A 40 -5.543 15.100 -5.954 1.00 0.00 C ATOM 590 C GLY A 40 -5.044 15.995 -7.068 1.00 0.00 C ATOM 591 O GLY A 40 -3.863 16.048 -7.342 1.00 0.00 O ATOM 0 H GLY A 40 -7.388 15.429 -4.946 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.698 14.716 -5.382 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.060 14.238 -6.376 1.00 0.00 H new ATOM 595 N GLU A 41 -5.954 16.689 -7.699 1.00 0.00 N ATOM 596 CA GLU A 41 -5.514 17.590 -8.802 1.00 0.00 C ATOM 597 C GLU A 41 -4.475 18.562 -8.220 1.00 0.00 C ATOM 598 O GLU A 41 -3.399 18.709 -8.760 1.00 0.00 O ATOM 599 CB GLU A 41 -6.709 18.344 -9.325 1.00 0.00 C ATOM 600 CG GLU A 41 -7.690 17.341 -9.967 1.00 0.00 C ATOM 601 CD GLU A 41 -9.030 18.026 -10.294 1.00 0.00 C ATOM 602 OE1 GLU A 41 -9.636 18.517 -9.355 1.00 0.00 O ATOM 603 OE2 GLU A 41 -9.378 18.020 -11.463 1.00 0.00 O ATOM 0 H GLU A 41 -6.955 16.673 -7.506 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.074 17.026 -9.625 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.198 18.884 -8.514 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.395 19.086 -10.059 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -7.254 16.930 -10.877 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -7.859 16.505 -9.289 1.00 0.00 H new ATOM 610 N MET A 42 -4.855 19.179 -7.125 1.00 0.00 N ATOM 611 CA MET A 42 -3.970 20.164 -6.416 1.00 0.00 C ATOM 612 C MET A 42 -2.559 19.590 -6.249 1.00 0.00 C ATOM 613 O MET A 42 -1.580 20.250 -6.530 1.00 0.00 O ATOM 614 CB MET A 42 -4.508 20.459 -5.046 1.00 0.00 C ATOM 615 CG MET A 42 -5.953 20.990 -5.080 1.00 0.00 C ATOM 616 SD MET A 42 -6.230 22.685 -5.657 1.00 0.00 S ATOM 617 CE MET A 42 -7.022 22.312 -7.243 1.00 0.00 C ATOM 0 H MET A 42 -5.763 19.038 -6.682 1.00 0.00 H new ATOM 0 HA MET A 42 -3.941 21.074 -7.016 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.472 19.552 -4.442 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.866 21.193 -4.558 1.00 0.00 H new ATOM 0 HG2 MET A 42 -6.538 20.323 -5.714 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.360 20.911 -4.072 1.00 0.00 H new ATOM 0 HE1 MET A 42 -7.270 23.243 -7.753 1.00 0.00 H new ATOM 0 HE2 MET A 42 -6.340 21.729 -7.862 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.933 21.739 -7.069 1.00 0.00 H new ATOM 627 N TRP A 43 -2.530 18.374 -5.765 1.00 0.00 N ATOM 628 CA TRP A 43 -1.269 17.609 -5.526 1.00 0.00 C ATOM 629 C TRP A 43 -0.410 17.651 -6.774 1.00 0.00 C ATOM 630 O TRP A 43 0.756 17.993 -6.721 1.00 0.00 O ATOM 631 CB TRP A 43 -1.626 16.149 -5.169 1.00 0.00 C ATOM 632 CG TRP A 43 -0.369 15.285 -5.229 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.121 14.393 -6.215 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.650 15.287 -4.356 1.00 0.00 C ATOM 635 NE1 TRP A 43 1.050 13.906 -5.872 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.605 14.374 -4.766 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.839 16.021 -3.198 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.757 14.193 -4.010 1.00 0.00 C ATOM 639 CZ3 TRP A 43 1.991 15.843 -2.438 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.953 14.927 -2.844 1.00 0.00 C ATOM 0 H TRP A 43 -3.373 17.857 -5.514 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.712 18.053 -4.701 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.063 16.104 -4.171 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.375 15.767 -5.862 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.732 14.144 -7.070 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.514 13.194 -6.437 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.091 16.733 -2.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.503 13.480 -4.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.137 16.416 -1.534 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.849 14.785 -2.258 1.00 0.00 H new ATOM 651 N ASN A 44 -1.052 17.307 -7.861 1.00 0.00 N ATOM 652 CA ASN A 44 -0.333 17.291 -9.171 1.00 0.00 C ATOM 653 C ASN A 44 0.234 18.680 -9.538 1.00 0.00 C ATOM 654 O ASN A 44 1.003 18.814 -10.472 1.00 0.00 O ATOM 655 CB ASN A 44 -1.312 16.781 -10.261 1.00 0.00 C ATOM 656 CG ASN A 44 -1.792 15.377 -9.853 1.00 0.00 C ATOM 657 OD1 ASN A 44 -3.073 15.134 -9.775 1.00 0.00 O flip ATOM 658 ND2 ASN A 44 -1.004 14.488 -9.596 1.00 0.00 N flip ATOM 0 H ASN A 44 -2.035 17.038 -7.899 1.00 0.00 H new ATOM 0 HA ASN A 44 0.524 16.622 -9.098 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.159 17.459 -10.359 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -0.817 16.747 -11.232 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -0.001 14.664 -9.653 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.346 13.566 -9.324 1.00 0.00 H new ATOM 665 N ASN A 45 -0.187 19.664 -8.776 1.00 0.00 N ATOM 666 CA ASN A 45 0.245 21.089 -8.962 1.00 0.00 C ATOM 667 C ASN A 45 0.680 21.709 -7.604 1.00 0.00 C ATOM 668 O ASN A 45 0.503 22.897 -7.408 1.00 0.00 O ATOM 669 CB ASN A 45 -0.928 21.911 -9.533 1.00 0.00 C ATOM 670 CG ASN A 45 -1.675 21.101 -10.586 1.00 0.00 C ATOM 671 OD1 ASN A 45 -2.890 20.732 -10.290 1.00 0.00 O flip ATOM 672 ND2 ASN A 45 -1.173 20.800 -11.651 1.00 0.00 N flip ATOM 0 H ASN A 45 -0.838 19.531 -8.002 1.00 0.00 H new ATOM 0 HA ASN A 45 1.090 21.109 -9.651 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.609 22.193 -8.730 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.554 22.835 -9.973 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.221 21.096 -11.868 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -1.703 20.251 -12.328 1.00 0.00 H new ATOM 679 N THR A 46 1.239 20.930 -6.701 1.00 0.00 N ATOM 680 CA THR A 46 1.657 21.519 -5.379 1.00 0.00 C ATOM 681 C THR A 46 2.934 22.340 -5.589 1.00 0.00 C ATOM 682 O THR A 46 3.084 23.410 -5.034 1.00 0.00 O ATOM 683 CB THR A 46 1.896 20.361 -4.336 1.00 0.00 C ATOM 684 OG1 THR A 46 2.182 21.036 -3.116 1.00 0.00 O ATOM 685 CG2 THR A 46 3.172 19.528 -4.566 1.00 0.00 C ATOM 0 H THR A 46 1.421 19.933 -6.816 1.00 0.00 H new ATOM 0 HA THR A 46 0.875 22.171 -4.989 1.00 0.00 H new ATOM 0 HB THR A 46 1.030 19.701 -4.382 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.343 20.378 -2.408 1.00 0.00 H new ATOM 0 HG21 THR A 46 3.247 18.758 -3.798 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.127 19.058 -5.548 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.045 20.178 -4.514 1.00 0.00 H new ATOM 693 N ALA A 47 3.791 21.775 -6.400 1.00 0.00 N ATOM 694 CA ALA A 47 5.106 22.381 -6.765 1.00 0.00 C ATOM 695 C ALA A 47 5.911 21.321 -7.513 1.00 0.00 C ATOM 696 O ALA A 47 6.411 21.582 -8.588 1.00 0.00 O ATOM 697 CB ALA A 47 5.922 22.797 -5.516 1.00 0.00 C ATOM 0 H ALA A 47 3.622 20.873 -6.845 1.00 0.00 H new ATOM 0 HA ALA A 47 4.920 23.271 -7.366 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.871 23.233 -5.830 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.358 23.531 -4.941 1.00 0.00 H new ATOM 0 HB3 ALA A 47 6.113 21.920 -4.897 1.00 0.00 H new ATOM 703 N ALA A 48 5.983 20.176 -6.874 1.00 0.00 N ATOM 704 CA ALA A 48 6.709 18.942 -7.336 1.00 0.00 C ATOM 705 C ALA A 48 7.953 18.930 -6.441 1.00 0.00 C ATOM 706 O ALA A 48 8.447 17.901 -6.021 1.00 0.00 O ATOM 707 CB ALA A 48 7.163 19.006 -8.821 1.00 0.00 C ATOM 0 H ALA A 48 5.527 20.039 -5.972 1.00 0.00 H new ATOM 0 HA ALA A 48 6.069 18.062 -7.270 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.679 18.083 -9.084 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.291 19.130 -9.463 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.838 19.851 -8.959 1.00 0.00 H new ATOM 713 N ASP A 49 8.400 20.133 -6.175 1.00 0.00 N ATOM 714 CA ASP A 49 9.591 20.388 -5.327 1.00 0.00 C ATOM 715 C ASP A 49 9.134 20.434 -3.856 1.00 0.00 C ATOM 716 O ASP A 49 9.943 20.476 -2.949 1.00 0.00 O ATOM 717 CB ASP A 49 10.209 21.736 -5.745 1.00 0.00 C ATOM 718 CG ASP A 49 10.560 21.729 -7.252 1.00 0.00 C ATOM 719 OD1 ASP A 49 9.628 21.706 -8.041 1.00 0.00 O ATOM 720 OD2 ASP A 49 11.748 21.745 -7.525 1.00 0.00 O ATOM 0 H ASP A 49 7.962 20.982 -6.532 1.00 0.00 H new ATOM 0 HA ASP A 49 10.338 19.603 -5.447 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.510 22.545 -5.533 1.00 0.00 H new ATOM 0 HB3 ASP A 49 11.107 21.929 -5.158 1.00 0.00 H new ATOM 725 N ASP A 50 7.834 20.419 -3.683 1.00 0.00 N ATOM 726 CA ASP A 50 7.187 20.451 -2.338 1.00 0.00 C ATOM 727 C ASP A 50 6.579 19.051 -2.108 1.00 0.00 C ATOM 728 O ASP A 50 6.038 18.763 -1.059 1.00 0.00 O ATOM 729 CB ASP A 50 6.105 21.555 -2.351 1.00 0.00 C ATOM 730 CG ASP A 50 5.545 21.806 -0.936 1.00 0.00 C ATOM 731 OD1 ASP A 50 4.657 21.066 -0.550 1.00 0.00 O ATOM 732 OD2 ASP A 50 6.045 22.731 -0.319 1.00 0.00 O ATOM 0 H ASP A 50 7.169 20.384 -4.456 1.00 0.00 H new ATOM 0 HA ASP A 50 7.886 20.678 -1.533 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.529 22.478 -2.746 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.294 21.265 -3.019 1.00 0.00 H new ATOM 737 N LYS A 51 6.704 18.215 -3.112 1.00 0.00 N ATOM 738 CA LYS A 51 6.179 16.822 -3.043 1.00 0.00 C ATOM 739 C LYS A 51 7.344 16.062 -2.461 1.00 0.00 C ATOM 740 O LYS A 51 7.162 15.344 -1.508 1.00 0.00 O ATOM 741 CB LYS A 51 5.895 16.192 -4.412 1.00 0.00 C ATOM 742 CG LYS A 51 4.704 16.816 -5.101 1.00 0.00 C ATOM 743 CD LYS A 51 4.474 16.025 -6.398 1.00 0.00 C ATOM 744 CE LYS A 51 3.252 16.578 -7.116 1.00 0.00 C ATOM 745 NZ LYS A 51 3.078 15.886 -8.422 1.00 0.00 N ATOM 0 H LYS A 51 7.159 18.450 -3.994 1.00 0.00 H new ATOM 0 HA LYS A 51 5.240 16.802 -2.490 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.775 16.299 -5.047 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.720 15.123 -4.287 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.822 16.774 -4.462 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.891 17.868 -5.318 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.351 16.097 -7.041 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.330 14.968 -6.172 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.364 16.440 -6.500 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.366 17.650 -7.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.692 16.553 -9.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.999 15.533 -8.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.422 15.087 -8.307 1.00 0.00 H new ATOM 759 N GLN A 52 8.491 16.245 -3.075 1.00 0.00 N ATOM 760 CA GLN A 52 9.773 15.589 -2.656 1.00 0.00 C ATOM 761 C GLN A 52 9.777 15.118 -1.179 1.00 0.00 C ATOM 762 O GLN A 52 9.976 13.942 -0.967 1.00 0.00 O ATOM 763 CB GLN A 52 10.932 16.604 -2.929 1.00 0.00 C ATOM 764 CG GLN A 52 12.171 15.869 -3.494 1.00 0.00 C ATOM 765 CD GLN A 52 11.905 15.295 -4.908 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.747 15.471 -5.491 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 12.764 14.672 -5.500 1.00 0.00 N flip ATOM 0 H GLN A 52 8.593 16.852 -3.888 1.00 0.00 H new ATOM 0 HA GLN A 52 9.903 14.677 -3.238 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.599 17.365 -3.635 1.00 0.00 H new ATOM 0 HB3 GLN A 52 11.197 17.120 -2.006 1.00 0.00 H new ATOM 0 HG2 GLN A 52 13.015 16.558 -3.534 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.452 15.060 -2.820 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.675 14.521 -5.067 1.00 0.00 H new ATOM 0 HE22 GLN A 52 12.574 14.300 -6.430 1.00 0.00 H new ATOM 776 N PRO A 53 9.561 15.983 -0.205 1.00 0.00 N ATOM 777 CA PRO A 53 9.407 15.580 1.230 1.00 0.00 C ATOM 778 C PRO A 53 8.471 14.375 1.442 1.00 0.00 C ATOM 779 O PRO A 53 8.848 13.367 2.012 1.00 0.00 O ATOM 780 CB PRO A 53 8.906 16.862 1.930 1.00 0.00 C ATOM 781 CG PRO A 53 8.371 17.727 0.761 1.00 0.00 C ATOM 782 CD PRO A 53 9.402 17.460 -0.336 1.00 0.00 C ATOM 0 HA PRO A 53 10.348 15.220 1.646 1.00 0.00 H new ATOM 0 HB2 PRO A 53 8.124 16.643 2.657 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.709 17.366 2.467 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.368 17.427 0.459 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.322 18.783 1.025 1.00 0.00 H new ATOM 0 HD2 PRO A 53 9.043 17.752 -1.323 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.337 17.994 -0.166 1.00 0.00 H new ATOM 790 N TYR A 54 7.270 14.535 0.951 1.00 0.00 N ATOM 791 CA TYR A 54 6.218 13.474 1.062 1.00 0.00 C ATOM 792 C TYR A 54 6.625 12.269 0.211 1.00 0.00 C ATOM 793 O TYR A 54 6.663 11.140 0.661 1.00 0.00 O ATOM 794 CB TYR A 54 4.868 14.035 0.554 1.00 0.00 C ATOM 795 CG TYR A 54 4.318 15.160 1.454 1.00 0.00 C ATOM 796 CD1 TYR A 54 4.117 14.951 2.806 1.00 0.00 C ATOM 797 CD2 TYR A 54 4.029 16.408 0.929 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.644 15.966 3.611 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.556 17.420 1.733 1.00 0.00 C ATOM 800 CZ TYR A 54 3.358 17.208 3.082 1.00 0.00 C ATOM 801 OH TYR A 54 2.891 18.223 3.893 1.00 0.00 O ATOM 0 H TYR A 54 6.964 15.378 0.465 1.00 0.00 H new ATOM 0 HA TYR A 54 6.114 13.167 2.103 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.995 14.415 -0.460 1.00 0.00 H new ATOM 0 HB3 TYR A 54 4.139 13.226 0.503 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.332 13.984 3.236 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.177 16.590 -0.125 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.496 15.787 4.666 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.338 18.387 1.305 1.00 0.00 H new ATOM 0 HH TYR A 54 2.743 19.029 3.356 1.00 0.00 H new ATOM 811 N GLU A 55 6.914 12.575 -1.023 1.00 0.00 N ATOM 812 CA GLU A 55 7.338 11.549 -2.016 1.00 0.00 C ATOM 813 C GLU A 55 8.407 10.587 -1.476 1.00 0.00 C ATOM 814 O GLU A 55 8.226 9.388 -1.522 1.00 0.00 O ATOM 815 CB GLU A 55 7.843 12.316 -3.261 1.00 0.00 C ATOM 816 CG GLU A 55 6.959 11.973 -4.480 1.00 0.00 C ATOM 817 CD GLU A 55 7.500 12.680 -5.741 1.00 0.00 C ATOM 818 OE1 GLU A 55 7.557 13.900 -5.716 1.00 0.00 O ATOM 819 OE2 GLU A 55 7.826 11.954 -6.667 1.00 0.00 O ATOM 0 H GLU A 55 6.872 13.524 -1.395 1.00 0.00 H new ATOM 0 HA GLU A 55 6.491 10.908 -2.261 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.819 13.389 -3.073 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.880 12.052 -3.466 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.944 10.894 -4.636 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.931 12.283 -4.292 1.00 0.00 H new ATOM 826 N LYS A 56 9.490 11.131 -0.989 1.00 0.00 N ATOM 827 CA LYS A 56 10.611 10.320 -0.424 1.00 0.00 C ATOM 828 C LYS A 56 10.053 9.204 0.490 1.00 0.00 C ATOM 829 O LYS A 56 10.525 8.084 0.469 1.00 0.00 O ATOM 830 CB LYS A 56 11.550 11.297 0.352 1.00 0.00 C ATOM 831 CG LYS A 56 13.001 10.753 0.416 1.00 0.00 C ATOM 832 CD LYS A 56 13.158 9.579 1.420 1.00 0.00 C ATOM 833 CE LYS A 56 14.049 8.480 0.808 1.00 0.00 C ATOM 834 NZ LYS A 56 13.409 7.926 -0.423 1.00 0.00 N ATOM 0 H LYS A 56 9.650 12.138 -0.958 1.00 0.00 H new ATOM 0 HA LYS A 56 11.177 9.824 -1.212 1.00 0.00 H new ATOM 0 HB2 LYS A 56 11.546 12.272 -0.135 1.00 0.00 H new ATOM 0 HB3 LYS A 56 11.170 11.444 1.363 1.00 0.00 H new ATOM 0 HG2 LYS A 56 13.304 10.419 -0.577 1.00 0.00 H new ATOM 0 HG3 LYS A 56 13.675 11.561 0.700 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.598 9.940 2.349 1.00 0.00 H new ATOM 0 HD3 LYS A 56 12.179 9.169 1.669 1.00 0.00 H new ATOM 0 HE2 LYS A 56 15.029 8.890 0.565 1.00 0.00 H new ATOM 0 HE3 LYS A 56 14.208 7.683 1.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 13.659 6.921 -0.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 12.376 8.020 -0.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 13.746 8.450 -1.256 1.00 0.00 H new ATOM 848 N LYS A 57 9.039 9.547 1.252 1.00 0.00 N ATOM 849 CA LYS A 57 8.434 8.534 2.178 1.00 0.00 C ATOM 850 C LYS A 57 7.650 7.528 1.346 1.00 0.00 C ATOM 851 O LYS A 57 7.817 6.333 1.502 1.00 0.00 O ATOM 852 CB LYS A 57 7.485 9.219 3.188 1.00 0.00 C ATOM 853 CG LYS A 57 8.324 10.086 4.154 1.00 0.00 C ATOM 854 CD LYS A 57 7.418 10.634 5.282 1.00 0.00 C ATOM 855 CE LYS A 57 8.267 11.429 6.302 1.00 0.00 C ATOM 856 NZ LYS A 57 9.279 10.532 6.937 1.00 0.00 N ATOM 0 H LYS A 57 8.609 10.472 1.273 1.00 0.00 H new ATOM 0 HA LYS A 57 9.226 8.034 2.735 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.757 9.837 2.662 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.923 8.470 3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.134 9.493 4.580 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.785 10.911 3.611 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.646 11.277 4.860 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.909 9.811 5.783 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.767 12.258 5.802 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.621 11.860 7.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 9.605 10.954 7.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 8.849 9.605 7.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 10.088 10.412 6.295 1.00 0.00 H new ATOM 870 N ALA A 58 6.804 8.044 0.490 1.00 0.00 N ATOM 871 CA ALA A 58 5.977 7.161 -0.397 1.00 0.00 C ATOM 872 C ALA A 58 6.891 6.069 -0.963 1.00 0.00 C ATOM 873 O ALA A 58 6.582 4.902 -0.881 1.00 0.00 O ATOM 874 CB ALA A 58 5.379 7.989 -1.542 1.00 0.00 C ATOM 0 H ALA A 58 6.648 9.044 0.365 1.00 0.00 H new ATOM 0 HA ALA A 58 5.160 6.713 0.168 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.779 7.343 -2.183 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.749 8.778 -1.130 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.183 8.435 -2.127 1.00 0.00 H new ATOM 880 N ALA A 59 8.003 6.483 -1.520 1.00 0.00 N ATOM 881 CA ALA A 59 8.983 5.514 -2.104 1.00 0.00 C ATOM 882 C ALA A 59 9.269 4.393 -1.074 1.00 0.00 C ATOM 883 O ALA A 59 8.963 3.246 -1.315 1.00 0.00 O ATOM 884 CB ALA A 59 10.278 6.267 -2.450 1.00 0.00 C ATOM 0 H ALA A 59 8.277 7.463 -1.596 1.00 0.00 H new ATOM 0 HA ALA A 59 8.577 5.063 -3.009 1.00 0.00 H new ATOM 0 HB1 ALA A 59 11.001 5.571 -2.877 1.00 0.00 H new ATOM 0 HB2 ALA A 59 10.060 7.053 -3.173 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.693 6.712 -1.546 1.00 0.00 H new ATOM 890 N LYS A 60 9.846 4.771 0.039 1.00 0.00 N ATOM 891 CA LYS A 60 10.203 3.841 1.164 1.00 0.00 C ATOM 892 C LYS A 60 9.166 2.719 1.401 1.00 0.00 C ATOM 893 O LYS A 60 9.528 1.566 1.534 1.00 0.00 O ATOM 894 CB LYS A 60 10.376 4.708 2.424 1.00 0.00 C ATOM 895 CG LYS A 60 11.068 3.918 3.562 1.00 0.00 C ATOM 896 CD LYS A 60 11.196 4.768 4.861 1.00 0.00 C ATOM 897 CE LYS A 60 12.024 6.066 4.649 1.00 0.00 C ATOM 898 NZ LYS A 60 11.240 7.091 3.900 1.00 0.00 N ATOM 0 H LYS A 60 10.099 5.742 0.225 1.00 0.00 H new ATOM 0 HA LYS A 60 11.122 3.314 0.906 1.00 0.00 H new ATOM 0 HB2 LYS A 60 10.966 5.592 2.181 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.401 5.059 2.763 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.499 3.013 3.774 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.059 3.602 3.235 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.200 5.031 5.218 1.00 0.00 H new ATOM 0 HD3 LYS A 60 11.665 4.166 5.640 1.00 0.00 H new ATOM 0 HE2 LYS A 60 12.325 6.470 5.615 1.00 0.00 H new ATOM 0 HE3 LYS A 60 12.938 5.832 4.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 11.585 7.145 2.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 10.234 6.826 3.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 11.353 8.018 4.358 1.00 0.00 H new ATOM 912 N LEU A 61 7.906 3.085 1.448 1.00 0.00 N ATOM 913 CA LEU A 61 6.838 2.054 1.673 1.00 0.00 C ATOM 914 C LEU A 61 6.465 1.354 0.348 1.00 0.00 C ATOM 915 O LEU A 61 6.167 0.178 0.341 1.00 0.00 O ATOM 916 CB LEU A 61 5.620 2.774 2.360 1.00 0.00 C ATOM 917 CG LEU A 61 5.124 4.065 1.654 1.00 0.00 C ATOM 918 CD1 LEU A 61 4.166 3.745 0.484 1.00 0.00 C ATOM 919 CD2 LEU A 61 4.403 4.935 2.690 1.00 0.00 C ATOM 0 H LEU A 61 7.572 4.043 1.342 1.00 0.00 H new ATOM 0 HA LEU A 61 7.189 1.258 2.330 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.790 2.070 2.418 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.898 3.024 3.384 1.00 0.00 H new ATOM 0 HG LEU A 61 5.984 4.590 1.237 1.00 0.00 H new ATOM 0 HD11 LEU A 61 3.841 4.674 0.016 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.683 3.129 -0.252 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.297 3.206 0.862 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.046 5.848 2.213 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.556 4.385 3.101 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.093 5.191 3.494 1.00 0.00 H new ATOM 931 N LYS A 62 6.475 2.080 -0.741 1.00 0.00 N ATOM 932 CA LYS A 62 6.151 1.509 -2.099 1.00 0.00 C ATOM 933 C LYS A 62 7.080 0.270 -2.207 1.00 0.00 C ATOM 934 O LYS A 62 6.711 -0.825 -2.581 1.00 0.00 O ATOM 935 CB LYS A 62 6.481 2.606 -3.150 1.00 0.00 C ATOM 936 CG LYS A 62 5.746 2.408 -4.487 1.00 0.00 C ATOM 937 CD LYS A 62 6.207 1.134 -5.224 1.00 0.00 C ATOM 938 CE LYS A 62 5.501 1.077 -6.589 1.00 0.00 C ATOM 939 NZ LYS A 62 5.878 2.261 -7.417 1.00 0.00 N ATOM 0 H LYS A 62 6.700 3.075 -0.752 1.00 0.00 H new ATOM 0 HA LYS A 62 5.112 1.219 -2.256 1.00 0.00 H new ATOM 0 HB2 LYS A 62 6.220 3.582 -2.741 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.556 2.614 -3.332 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.673 2.352 -4.304 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.916 3.276 -5.125 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.289 1.144 -5.357 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.967 0.248 -4.636 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.774 0.159 -7.109 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.421 1.053 -6.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.097 1.952 -8.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.086 2.935 -7.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.714 2.722 -7.004 1.00 0.00 H new