USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=19 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 -25:sc= -4.25! USER MOD Set 1.2: A 17 SER OG : rot 85:sc= 0.701 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+ -150:sc= -0.0546 (180deg=-0.428) USER MOD Single : A 24 LYS NZ :NH3+ 170:sc=-0.00148 (180deg=-0.172) USER MOD Single : A 27 HIS : no HD1:sc=-0.00775 X(o=-0.0077,f=-0.0077) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -162:sc= -0.0702 (180deg=-0.478) USER MOD Single : A 38 LYS NZ :NH3+ 158:sc= -0.104 (180deg=-0.705) USER MOD Single : A 42 MET CE :methyl -125:sc= -0.245 (180deg=-1.48!) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.0985 F(o=-1.6,f=-0.099) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.503 F(o=-1.4,f=-0.5) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0452) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.189 F(o=-1.6,f=-0.19) USER MOD Single : A 54 TYR OH : rot -74:sc= 0.44 USER MOD Single : A 56 LYS NZ :NH3+ 126:sc= -0.158 (180deg=-1.08) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0334) USER MOD Single : A 62 LYS NZ :NH3+ 176:sc=-0.00765 (180deg=-0.0277) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 8 0.192 0.494 -0.953 1.00 0.00 N ATOM 86 CA PRO A 8 0.342 1.492 0.160 1.00 0.00 C ATOM 87 C PRO A 8 0.258 2.964 -0.338 1.00 0.00 C ATOM 88 O PRO A 8 -0.053 3.169 -1.496 1.00 0.00 O ATOM 89 CB PRO A 8 1.698 1.102 0.790 1.00 0.00 C ATOM 90 CG PRO A 8 1.822 -0.399 0.461 1.00 0.00 C ATOM 91 CD PRO A 8 1.351 -0.449 -0.986 1.00 0.00 C ATOM 0 HA PRO A 8 -0.467 1.459 0.890 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.520 1.677 0.363 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.708 1.281 1.865 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.846 -0.757 0.569 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.200 -1.012 1.113 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.125 -0.124 -1.681 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.054 -1.454 -1.287 1.00 0.00 H new ATOM 99 N PRO A 9 0.521 3.944 0.511 1.00 0.00 N ATOM 100 CA PRO A 9 0.523 5.396 0.139 1.00 0.00 C ATOM 101 C PRO A 9 1.033 5.744 -1.273 1.00 0.00 C ATOM 102 O PRO A 9 1.720 4.969 -1.908 1.00 0.00 O ATOM 103 CB PRO A 9 1.338 6.027 1.265 1.00 0.00 C ATOM 104 CG PRO A 9 0.826 5.224 2.485 1.00 0.00 C ATOM 105 CD PRO A 9 0.856 3.774 1.959 1.00 0.00 C ATOM 0 HA PRO A 9 -0.492 5.784 0.057 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.411 5.908 1.114 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.146 7.095 1.364 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.468 5.354 3.356 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.178 5.529 2.781 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.834 3.313 2.097 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.131 3.142 2.471 1.00 0.00 H new ATOM 113 N SER A 10 0.682 6.927 -1.708 1.00 0.00 N ATOM 114 CA SER A 10 1.083 7.417 -3.064 1.00 0.00 C ATOM 115 C SER A 10 2.128 8.544 -3.065 1.00 0.00 C ATOM 116 O SER A 10 2.973 8.574 -3.936 1.00 0.00 O ATOM 117 CB SER A 10 -0.204 7.891 -3.781 1.00 0.00 C ATOM 118 OG SER A 10 0.185 8.265 -5.098 1.00 0.00 O ATOM 0 H SER A 10 0.123 7.589 -1.170 1.00 0.00 H new ATOM 0 HA SER A 10 1.571 6.589 -3.578 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.949 7.096 -3.807 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.654 8.733 -3.255 1.00 0.00 H new ATOM 0 HG SER A 10 -0.601 8.573 -5.596 1.00 0.00 H new ATOM 124 N ALA A 11 2.013 9.406 -2.085 1.00 0.00 N ATOM 125 CA ALA A 11 2.879 10.618 -1.838 1.00 0.00 C ATOM 126 C ALA A 11 1.817 11.677 -1.500 1.00 0.00 C ATOM 127 O ALA A 11 1.965 12.524 -0.639 1.00 0.00 O ATOM 128 CB ALA A 11 3.640 11.067 -3.098 1.00 0.00 C ATOM 0 H ALA A 11 1.284 9.309 -1.378 1.00 0.00 H new ATOM 0 HA ALA A 11 3.643 10.441 -1.081 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.247 11.942 -2.864 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.286 10.258 -3.441 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.927 11.319 -3.883 1.00 0.00 H new ATOM 134 N PHE A 12 0.753 11.535 -2.247 1.00 0.00 N ATOM 135 CA PHE A 12 -0.461 12.366 -2.187 1.00 0.00 C ATOM 136 C PHE A 12 -1.228 11.922 -0.929 1.00 0.00 C ATOM 137 O PHE A 12 -2.223 12.522 -0.577 1.00 0.00 O ATOM 138 CB PHE A 12 -1.231 12.075 -3.487 1.00 0.00 C ATOM 139 CG PHE A 12 -2.700 12.475 -3.372 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.041 13.791 -3.119 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.695 11.545 -3.531 1.00 0.00 C ATOM 142 CE1 PHE A 12 -4.364 14.163 -3.027 1.00 0.00 C ATOM 143 CE2 PHE A 12 -5.009 11.909 -3.441 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.352 13.225 -3.189 1.00 0.00 C ATOM 0 H PHE A 12 0.689 10.804 -2.956 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.281 13.439 -2.117 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.770 12.616 -4.313 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.160 11.013 -3.723 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.265 14.532 -2.993 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.438 10.515 -3.729 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.623 15.192 -2.828 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.783 11.166 -3.567 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.391 13.512 -3.120 1.00 0.00 H new ATOM 154 N PHE A 13 -0.737 10.896 -0.273 1.00 0.00 N ATOM 155 CA PHE A 13 -1.425 10.403 0.946 1.00 0.00 C ATOM 156 C PHE A 13 -0.993 11.256 2.145 1.00 0.00 C ATOM 157 O PHE A 13 -1.831 11.770 2.852 1.00 0.00 O ATOM 158 CB PHE A 13 -1.049 8.925 1.163 1.00 0.00 C ATOM 159 CG PHE A 13 -2.123 8.273 2.054 1.00 0.00 C ATOM 160 CD1 PHE A 13 -2.235 8.587 3.398 1.00 0.00 C ATOM 161 CD2 PHE A 13 -3.008 7.362 1.506 1.00 0.00 C ATOM 162 CE1 PHE A 13 -3.212 8.002 4.176 1.00 0.00 C ATOM 163 CE2 PHE A 13 -3.986 6.776 2.282 1.00 0.00 C ATOM 164 CZ PHE A 13 -4.089 7.095 3.618 1.00 0.00 C ATOM 0 H PHE A 13 0.107 10.386 -0.534 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.507 10.481 0.835 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.984 8.406 0.207 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.069 8.849 1.634 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.551 9.296 3.841 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.932 7.107 0.459 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.291 8.254 5.223 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.671 6.067 1.842 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.854 6.636 4.227 1.00 0.00 H new ATOM 174 N LEU A 14 0.292 11.392 2.348 1.00 0.00 N ATOM 175 CA LEU A 14 0.817 12.204 3.490 1.00 0.00 C ATOM 176 C LEU A 14 0.094 13.565 3.465 1.00 0.00 C ATOM 177 O LEU A 14 -0.531 14.018 4.406 1.00 0.00 O ATOM 178 CB LEU A 14 2.353 12.416 3.326 1.00 0.00 C ATOM 179 CG LEU A 14 3.249 11.121 3.192 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.897 10.008 4.206 1.00 0.00 C ATOM 181 CD2 LEU A 14 3.332 10.544 1.750 1.00 0.00 C ATOM 0 H LEU A 14 1.012 10.969 1.762 1.00 0.00 H new ATOM 0 HA LEU A 14 0.640 11.694 4.437 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.517 13.033 2.443 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.709 12.986 4.184 1.00 0.00 H new ATOM 0 HG LEU A 14 4.245 11.486 3.443 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.555 9.153 4.051 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.026 10.386 5.220 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.861 9.700 4.063 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.966 9.657 1.749 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.333 10.276 1.407 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.756 11.294 1.082 1.00 0.00 H new ATOM 193 N PHE A 15 0.222 14.159 2.315 1.00 0.00 N ATOM 194 CA PHE A 15 -0.375 15.483 2.010 1.00 0.00 C ATOM 195 C PHE A 15 -1.925 15.453 2.224 1.00 0.00 C ATOM 196 O PHE A 15 -2.463 16.266 2.962 1.00 0.00 O ATOM 197 CB PHE A 15 0.180 15.729 0.566 1.00 0.00 C ATOM 198 CG PHE A 15 -0.572 16.706 -0.335 1.00 0.00 C ATOM 199 CD1 PHE A 15 -1.615 16.204 -1.083 1.00 0.00 C ATOM 200 CD2 PHE A 15 -0.220 18.046 -0.458 1.00 0.00 C ATOM 201 CE1 PHE A 15 -2.302 17.012 -1.948 1.00 0.00 C ATOM 202 CE2 PHE A 15 -0.923 18.852 -1.333 1.00 0.00 C ATOM 203 CZ PHE A 15 -1.961 18.332 -2.076 1.00 0.00 C ATOM 0 H PHE A 15 0.744 13.757 1.536 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.115 16.322 2.655 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.207 16.083 0.659 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.220 14.767 0.055 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.892 15.165 -0.986 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.594 18.452 0.124 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.116 16.607 -2.532 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.658 19.894 -1.435 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.506 18.966 -2.760 1.00 0.00 H new ATOM 213 N CYS A 16 -2.608 14.521 1.594 1.00 0.00 N ATOM 214 CA CYS A 16 -4.107 14.427 1.752 1.00 0.00 C ATOM 215 C CYS A 16 -4.518 14.349 3.230 1.00 0.00 C ATOM 216 O CYS A 16 -5.447 15.011 3.646 1.00 0.00 O ATOM 217 CB CYS A 16 -4.677 13.169 1.057 1.00 0.00 C ATOM 218 SG CYS A 16 -4.308 11.560 1.793 1.00 0.00 S ATOM 0 H CYS A 16 -2.196 13.821 0.977 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.508 15.330 1.292 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.761 13.275 1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.312 13.159 0.030 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.211 11.641 2.486 1.00 0.00 H new ATOM 223 N SER A 17 -3.815 13.539 3.984 1.00 0.00 N ATOM 224 CA SER A 17 -4.129 13.385 5.434 1.00 0.00 C ATOM 225 C SER A 17 -4.124 14.745 6.140 1.00 0.00 C ATOM 226 O SER A 17 -5.041 15.087 6.863 1.00 0.00 O ATOM 227 CB SER A 17 -3.081 12.446 6.080 1.00 0.00 C ATOM 228 OG SER A 17 -3.198 11.236 5.346 1.00 0.00 O ATOM 0 H SER A 17 -3.032 12.975 3.652 1.00 0.00 H new ATOM 0 HA SER A 17 -5.125 12.955 5.539 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.076 12.861 6.006 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.285 12.290 7.139 1.00 0.00 H new ATOM 0 HG SER A 17 -2.650 11.291 4.535 1.00 0.00 H new ATOM 234 N GLU A 18 -3.066 15.471 5.885 1.00 0.00 N ATOM 235 CA GLU A 18 -2.877 16.824 6.483 1.00 0.00 C ATOM 236 C GLU A 18 -3.950 17.842 6.038 1.00 0.00 C ATOM 237 O GLU A 18 -4.109 18.884 6.649 1.00 0.00 O ATOM 238 CB GLU A 18 -1.471 17.273 6.077 1.00 0.00 C ATOM 239 CG GLU A 18 -1.154 18.647 6.686 1.00 0.00 C ATOM 240 CD GLU A 18 0.330 18.983 6.447 1.00 0.00 C ATOM 241 OE1 GLU A 18 0.685 19.111 5.286 1.00 0.00 O ATOM 242 OE2 GLU A 18 1.028 19.091 7.444 1.00 0.00 O ATOM 0 H GLU A 18 -2.307 15.173 5.272 1.00 0.00 H new ATOM 0 HA GLU A 18 -2.987 16.773 7.566 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.737 16.541 6.413 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.397 17.323 4.991 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.788 19.411 6.237 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.370 18.642 7.754 1.00 0.00 H new ATOM 249 N TYR A 19 -4.659 17.506 4.991 1.00 0.00 N ATOM 250 CA TYR A 19 -5.729 18.393 4.448 1.00 0.00 C ATOM 251 C TYR A 19 -7.132 18.078 4.903 1.00 0.00 C ATOM 252 O TYR A 19 -7.851 18.980 5.274 1.00 0.00 O ATOM 253 CB TYR A 19 -5.716 18.317 2.935 1.00 0.00 C ATOM 254 CG TYR A 19 -4.865 19.453 2.407 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.521 19.459 2.678 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.428 20.468 1.669 1.00 0.00 C ATOM 257 CE1 TYR A 19 -2.731 20.478 2.219 1.00 0.00 C ATOM 258 CE2 TYR A 19 -4.642 21.491 1.207 1.00 0.00 C ATOM 259 CZ TYR A 19 -3.283 21.507 1.476 1.00 0.00 C ATOM 260 OH TYR A 19 -2.489 22.535 1.006 1.00 0.00 O ATOM 0 H TYR A 19 -4.537 16.633 4.478 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.491 19.384 4.835 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.315 17.358 2.607 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.730 18.389 2.543 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.084 18.657 3.255 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.486 20.459 1.454 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.673 20.479 2.437 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.084 22.289 0.630 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.040 23.170 0.503 1.00 0.00 H new ATOM 270 N ARG A 20 -7.465 16.815 4.845 1.00 0.00 N ATOM 271 CA ARG A 20 -8.811 16.309 5.242 1.00 0.00 C ATOM 272 C ARG A 20 -9.658 17.326 6.030 1.00 0.00 C ATOM 273 O ARG A 20 -10.533 17.926 5.446 1.00 0.00 O ATOM 274 CB ARG A 20 -8.597 14.999 6.047 1.00 0.00 C ATOM 275 CG ARG A 20 -8.460 13.801 5.071 1.00 0.00 C ATOM 276 CD ARG A 20 -8.610 12.476 5.843 1.00 0.00 C ATOM 277 NE ARG A 20 -9.939 12.491 6.533 1.00 0.00 N ATOM 278 CZ ARG A 20 -10.894 11.686 6.157 1.00 0.00 C ATOM 279 NH1 ARG A 20 -10.747 10.400 6.323 1.00 0.00 N ATOM 280 NH2 ARG A 20 -11.961 12.205 5.617 1.00 0.00 N ATOM 0 H ARG A 20 -6.830 16.084 4.525 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.391 16.125 4.338 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.702 15.082 6.664 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.436 14.835 6.723 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.220 13.866 4.292 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.491 13.835 4.574 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.544 11.628 5.161 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.805 12.365 6.569 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.099 13.138 7.305 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.892 10.034 6.743 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.487 9.760 6.033 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.032 13.216 5.498 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.724 11.601 5.313 1.00 0.00 H new ATOM 294 N PRO A 21 -9.393 17.539 7.297 1.00 0.00 N ATOM 295 CA PRO A 21 -10.341 18.237 8.210 1.00 0.00 C ATOM 296 C PRO A 21 -10.567 19.721 7.845 1.00 0.00 C ATOM 297 O PRO A 21 -11.533 20.329 8.263 1.00 0.00 O ATOM 298 CB PRO A 21 -9.703 18.028 9.566 1.00 0.00 C ATOM 299 CG PRO A 21 -8.196 18.086 9.235 1.00 0.00 C ATOM 300 CD PRO A 21 -8.137 17.165 8.015 1.00 0.00 C ATOM 0 HA PRO A 21 -11.356 17.843 8.158 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.993 18.803 10.275 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.986 17.071 10.005 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.861 19.098 9.006 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.578 17.724 10.057 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.249 17.344 7.409 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.124 16.112 8.296 1.00 0.00 H new ATOM 308 N LYS A 22 -9.659 20.238 7.061 1.00 0.00 N ATOM 309 CA LYS A 22 -9.699 21.657 6.606 1.00 0.00 C ATOM 310 C LYS A 22 -10.557 21.866 5.367 1.00 0.00 C ATOM 311 O LYS A 22 -11.243 22.865 5.294 1.00 0.00 O ATOM 312 CB LYS A 22 -8.250 22.112 6.327 1.00 0.00 C ATOM 313 CG LYS A 22 -7.569 22.479 7.655 1.00 0.00 C ATOM 314 CD LYS A 22 -6.040 22.645 7.472 1.00 0.00 C ATOM 315 CE LYS A 22 -5.294 21.615 8.343 1.00 0.00 C ATOM 316 NZ LYS A 22 -5.606 21.830 9.788 1.00 0.00 N ATOM 0 H LYS A 22 -8.861 19.713 6.704 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.158 22.252 7.395 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.696 21.316 5.829 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.249 22.970 5.655 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.995 23.405 8.041 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.768 21.704 8.395 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.773 22.509 6.424 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.739 23.655 7.749 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.581 20.605 8.049 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.220 21.702 8.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.793 21.536 10.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.803 22.838 9.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.440 21.267 10.051 1.00 0.00 H new ATOM 330 N ILE A 23 -10.539 20.947 4.433 1.00 0.00 N ATOM 331 CA ILE A 23 -11.378 21.168 3.217 1.00 0.00 C ATOM 332 C ILE A 23 -12.721 20.503 3.451 1.00 0.00 C ATOM 333 O ILE A 23 -13.733 20.905 2.919 1.00 0.00 O ATOM 334 CB ILE A 23 -10.654 20.579 1.970 1.00 0.00 C ATOM 335 CG1 ILE A 23 -9.996 19.203 2.236 1.00 0.00 C ATOM 336 CG2 ILE A 23 -9.566 21.599 1.554 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.652 18.545 0.885 1.00 0.00 C ATOM 0 H ILE A 23 -9.999 20.082 4.456 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.533 22.231 3.032 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.393 20.414 1.186 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.094 19.326 2.836 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.673 18.565 2.805 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.032 21.225 0.680 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.035 22.553 1.312 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.864 21.738 2.376 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.188 17.575 1.061 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.564 18.411 0.303 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.961 19.184 0.335 1.00 0.00 H new ATOM 349 N LYS A 24 -12.665 19.495 4.270 1.00 0.00 N ATOM 350 CA LYS A 24 -13.852 18.701 4.656 1.00 0.00 C ATOM 351 C LYS A 24 -14.683 19.558 5.629 1.00 0.00 C ATOM 352 O LYS A 24 -15.890 19.428 5.699 1.00 0.00 O ATOM 353 CB LYS A 24 -13.308 17.450 5.296 1.00 0.00 C ATOM 354 CG LYS A 24 -14.444 16.469 5.672 1.00 0.00 C ATOM 355 CD LYS A 24 -13.862 15.118 6.163 1.00 0.00 C ATOM 356 CE LYS A 24 -12.954 15.296 7.402 1.00 0.00 C ATOM 357 NZ LYS A 24 -13.703 15.932 8.521 1.00 0.00 N ATOM 0 H LYS A 24 -11.799 19.178 4.706 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.503 18.427 3.826 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.615 16.961 4.612 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.742 17.713 6.189 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.066 16.907 6.452 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.087 16.301 4.808 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -14.679 14.438 6.406 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -13.291 14.655 5.358 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.571 14.326 7.720 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.092 15.909 7.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.133 15.888 9.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.901 16.926 8.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -14.600 15.427 8.670 1.00 0.00 H new ATOM 371 N GLY A 25 -13.985 20.412 6.344 1.00 0.00 N ATOM 372 CA GLY A 25 -14.645 21.316 7.335 1.00 0.00 C ATOM 373 C GLY A 25 -15.351 22.448 6.584 1.00 0.00 C ATOM 374 O GLY A 25 -16.468 22.805 6.900 1.00 0.00 O ATOM 0 H GLY A 25 -12.973 20.520 6.280 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -15.363 20.757 7.935 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.905 21.725 8.023 1.00 0.00 H new ATOM 378 N GLU A 26 -14.658 22.969 5.606 1.00 0.00 N ATOM 379 CA GLU A 26 -15.198 24.078 4.768 1.00 0.00 C ATOM 380 C GLU A 26 -16.335 23.588 3.862 1.00 0.00 C ATOM 381 O GLU A 26 -17.369 24.220 3.770 1.00 0.00 O ATOM 382 CB GLU A 26 -14.060 24.637 3.905 1.00 0.00 C ATOM 383 CG GLU A 26 -12.984 25.258 4.811 1.00 0.00 C ATOM 384 CD GLU A 26 -13.490 26.581 5.415 1.00 0.00 C ATOM 385 OE1 GLU A 26 -13.701 27.497 4.636 1.00 0.00 O ATOM 386 OE2 GLU A 26 -13.643 26.602 6.626 1.00 0.00 O ATOM 0 H GLU A 26 -13.719 22.665 5.348 1.00 0.00 H new ATOM 0 HA GLU A 26 -15.600 24.851 5.423 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.625 23.842 3.299 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -14.447 25.388 3.216 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -12.725 24.562 5.609 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -12.075 25.437 4.237 1.00 0.00 H new ATOM 393 N HIS A 27 -16.085 22.475 3.225 1.00 0.00 N ATOM 394 CA HIS A 27 -17.065 21.844 2.295 1.00 0.00 C ATOM 395 C HIS A 27 -17.408 20.413 2.742 1.00 0.00 C ATOM 396 O HIS A 27 -16.920 19.452 2.176 1.00 0.00 O ATOM 397 CB HIS A 27 -16.436 21.857 0.882 1.00 0.00 C ATOM 398 CG HIS A 27 -15.934 23.277 0.593 1.00 0.00 C ATOM 399 ND1 HIS A 27 -16.689 24.308 0.407 1.00 0.00 N ATOM 400 CD2 HIS A 27 -14.644 23.767 0.480 1.00 0.00 C ATOM 401 CE1 HIS A 27 -15.954 25.351 0.196 1.00 0.00 C ATOM 402 NE2 HIS A 27 -14.676 25.061 0.233 1.00 0.00 N ATOM 0 H HIS A 27 -15.209 21.960 3.316 1.00 0.00 H new ATOM 0 HA HIS A 27 -18.002 22.400 2.294 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -15.613 21.144 0.826 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -17.171 21.555 0.136 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -13.745 23.177 0.579 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -16.345 26.341 0.012 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.886 25.693 0.101 1.00 0.00 H new ATOM 410 N PRO A 28 -18.247 20.300 3.749 1.00 0.00 N ATOM 411 CA PRO A 28 -18.881 19.008 4.142 1.00 0.00 C ATOM 412 C PRO A 28 -20.043 18.685 3.175 1.00 0.00 C ATOM 413 O PRO A 28 -21.127 18.305 3.572 1.00 0.00 O ATOM 414 CB PRO A 28 -19.299 19.268 5.587 1.00 0.00 C ATOM 415 CG PRO A 28 -19.762 20.747 5.516 1.00 0.00 C ATOM 416 CD PRO A 28 -18.668 21.414 4.640 1.00 0.00 C ATOM 0 HA PRO A 28 -18.242 18.127 4.081 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -20.101 18.603 5.908 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -18.472 19.130 6.284 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -20.751 20.839 5.066 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -19.818 21.200 6.506 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -19.060 22.260 4.075 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -17.839 21.789 5.241 1.00 0.00 H new ATOM 424 N GLY A 29 -19.729 18.862 1.919 1.00 0.00 N ATOM 425 CA GLY A 29 -20.648 18.628 0.777 1.00 0.00 C ATOM 426 C GLY A 29 -19.961 17.626 -0.163 1.00 0.00 C ATOM 427 O GLY A 29 -20.609 16.991 -0.971 1.00 0.00 O ATOM 0 H GLY A 29 -18.806 19.182 1.627 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -21.603 18.235 1.126 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.859 19.562 0.256 1.00 0.00 H new ATOM 431 N LEU A 30 -18.659 17.520 -0.020 1.00 0.00 N ATOM 432 CA LEU A 30 -17.849 16.594 -0.855 1.00 0.00 C ATOM 433 C LEU A 30 -17.931 15.173 -0.266 1.00 0.00 C ATOM 434 O LEU A 30 -18.349 14.972 0.858 1.00 0.00 O ATOM 435 CB LEU A 30 -16.367 17.041 -0.845 1.00 0.00 C ATOM 436 CG LEU A 30 -16.153 18.530 -1.194 1.00 0.00 C ATOM 437 CD1 LEU A 30 -14.636 18.841 -1.223 1.00 0.00 C ATOM 438 CD2 LEU A 30 -16.796 18.936 -2.536 1.00 0.00 C ATOM 0 H LEU A 30 -18.118 18.054 0.660 1.00 0.00 H new ATOM 0 HA LEU A 30 -18.235 16.606 -1.874 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -15.947 16.847 0.142 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.810 16.429 -1.555 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.649 19.115 -0.419 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -14.485 19.892 -1.469 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -14.203 18.632 -0.245 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -14.151 18.219 -1.975 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -16.610 19.994 -2.723 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -16.362 18.343 -3.341 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -17.871 18.759 -2.493 1.00 0.00 H new ATOM 450 N SER A 31 -17.516 14.243 -1.081 1.00 0.00 N ATOM 451 CA SER A 31 -17.494 12.795 -0.728 1.00 0.00 C ATOM 452 C SER A 31 -16.026 12.382 -0.739 1.00 0.00 C ATOM 453 O SER A 31 -15.172 13.169 -1.091 1.00 0.00 O ATOM 454 CB SER A 31 -18.257 11.987 -1.779 1.00 0.00 C ATOM 455 OG SER A 31 -19.549 12.575 -1.810 1.00 0.00 O ATOM 0 H SER A 31 -17.175 14.439 -2.022 1.00 0.00 H new ATOM 0 HA SER A 31 -17.961 12.616 0.240 1.00 0.00 H new ATOM 0 HB2 SER A 31 -17.771 12.044 -2.753 1.00 0.00 H new ATOM 0 HB3 SER A 31 -18.307 10.932 -1.509 1.00 0.00 H new ATOM 0 HG SER A 31 -20.105 12.109 -2.469 1.00 0.00 H new ATOM 461 N ILE A 32 -15.747 11.161 -0.365 1.00 0.00 N ATOM 462 CA ILE A 32 -14.328 10.668 -0.353 1.00 0.00 C ATOM 463 C ILE A 32 -13.743 10.608 -1.775 1.00 0.00 C ATOM 464 O ILE A 32 -12.575 10.338 -1.969 1.00 0.00 O ATOM 465 CB ILE A 32 -14.346 9.276 0.318 1.00 0.00 C ATOM 466 CG1 ILE A 32 -12.922 8.671 0.488 1.00 0.00 C ATOM 467 CG2 ILE A 32 -15.225 8.277 -0.490 1.00 0.00 C ATOM 468 CD1 ILE A 32 -11.987 9.609 1.287 1.00 0.00 C ATOM 0 H ILE A 32 -16.441 10.477 -0.065 1.00 0.00 H new ATOM 0 HA ILE A 32 -13.685 11.351 0.203 1.00 0.00 H new ATOM 0 HB ILE A 32 -14.771 9.428 1.310 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -12.994 7.710 0.998 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -12.490 8.479 -0.494 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -15.220 7.306 0.004 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -16.247 8.652 -0.543 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -14.824 8.173 -1.498 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -11.004 9.148 1.382 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -11.893 10.561 0.764 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -12.405 9.780 2.279 1.00 0.00 H new ATOM 480 N GLY A 33 -14.604 10.874 -2.715 1.00 0.00 N ATOM 481 CA GLY A 33 -14.217 10.866 -4.160 1.00 0.00 C ATOM 482 C GLY A 33 -14.109 12.294 -4.712 1.00 0.00 C ATOM 483 O GLY A 33 -13.673 12.491 -5.828 1.00 0.00 O ATOM 0 H GLY A 33 -15.583 11.102 -2.542 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.263 10.353 -4.281 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -14.955 10.306 -4.734 1.00 0.00 H new ATOM 487 N ASP A 34 -14.498 13.248 -3.904 1.00 0.00 N ATOM 488 CA ASP A 34 -14.461 14.694 -4.287 1.00 0.00 C ATOM 489 C ASP A 34 -13.302 15.305 -3.525 1.00 0.00 C ATOM 490 O ASP A 34 -12.494 16.013 -4.079 1.00 0.00 O ATOM 491 CB ASP A 34 -15.782 15.343 -3.879 1.00 0.00 C ATOM 492 CG ASP A 34 -16.952 14.803 -4.716 1.00 0.00 C ATOM 493 OD1 ASP A 34 -17.214 13.619 -4.594 1.00 0.00 O ATOM 494 OD2 ASP A 34 -17.522 15.610 -5.433 1.00 0.00 O ATOM 0 H ASP A 34 -14.852 13.078 -2.963 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.330 14.839 -5.359 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -15.971 15.155 -2.822 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.712 16.424 -4.003 1.00 0.00 H new ATOM 499 N VAL A 35 -13.255 15.007 -2.259 1.00 0.00 N ATOM 500 CA VAL A 35 -12.176 15.512 -1.363 1.00 0.00 C ATOM 501 C VAL A 35 -10.848 14.961 -1.892 1.00 0.00 C ATOM 502 O VAL A 35 -9.804 15.556 -1.718 1.00 0.00 O ATOM 503 CB VAL A 35 -12.454 14.991 0.068 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.309 15.337 1.038 1.00 0.00 C ATOM 505 CG2 VAL A 35 -13.755 15.599 0.624 1.00 0.00 C ATOM 0 H VAL A 35 -13.942 14.415 -1.792 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.138 16.601 -1.340 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.543 13.907 -0.007 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.545 14.953 2.031 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.383 14.884 0.684 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.188 16.419 1.087 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -13.933 15.220 1.631 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.665 16.685 0.656 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.590 15.323 -0.020 1.00 0.00 H new ATOM 515 N ALA A 36 -10.957 13.831 -2.539 1.00 0.00 N ATOM 516 CA ALA A 36 -9.791 13.129 -3.116 1.00 0.00 C ATOM 517 C ALA A 36 -9.539 13.593 -4.537 1.00 0.00 C ATOM 518 O ALA A 36 -8.406 13.836 -4.899 1.00 0.00 O ATOM 519 CB ALA A 36 -10.101 11.648 -3.064 1.00 0.00 C ATOM 0 H ALA A 36 -11.845 13.354 -2.693 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.883 13.346 -2.553 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.265 11.086 -3.481 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.261 11.346 -2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.001 11.444 -3.644 1.00 0.00 H new ATOM 525 N LYS A 37 -10.585 13.703 -5.309 1.00 0.00 N ATOM 526 CA LYS A 37 -10.403 14.156 -6.711 1.00 0.00 C ATOM 527 C LYS A 37 -9.986 15.638 -6.793 1.00 0.00 C ATOM 528 O LYS A 37 -9.274 16.030 -7.693 1.00 0.00 O ATOM 529 CB LYS A 37 -11.728 13.917 -7.448 1.00 0.00 C ATOM 530 CG LYS A 37 -11.584 14.389 -8.885 1.00 0.00 C ATOM 531 CD LYS A 37 -12.843 14.047 -9.693 1.00 0.00 C ATOM 532 CE LYS A 37 -12.639 14.496 -11.150 1.00 0.00 C ATOM 533 NZ LYS A 37 -12.424 15.971 -11.214 1.00 0.00 N ATOM 0 H LYS A 37 -11.546 13.501 -5.032 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.595 13.591 -7.175 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.988 12.859 -7.423 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.537 14.455 -6.954 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.414 15.465 -8.905 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.713 13.920 -9.342 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.037 12.975 -9.653 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.713 14.544 -9.264 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.782 13.978 -11.580 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.509 14.223 -11.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.591 16.304 -12.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.084 16.447 -10.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.447 16.192 -10.935 1.00 0.00 H new ATOM 547 N LYS A 38 -10.430 16.415 -5.845 1.00 0.00 N ATOM 548 CA LYS A 38 -10.113 17.868 -5.814 1.00 0.00 C ATOM 549 C LYS A 38 -8.706 18.087 -5.278 1.00 0.00 C ATOM 550 O LYS A 38 -7.888 18.692 -5.939 1.00 0.00 O ATOM 551 CB LYS A 38 -11.183 18.545 -4.925 1.00 0.00 C ATOM 552 CG LYS A 38 -10.987 20.079 -4.781 1.00 0.00 C ATOM 553 CD LYS A 38 -10.038 20.428 -3.600 1.00 0.00 C ATOM 554 CE LYS A 38 -10.004 21.958 -3.411 1.00 0.00 C ATOM 555 NZ LYS A 38 -11.362 22.473 -3.068 1.00 0.00 N ATOM 0 H LYS A 38 -11.013 16.094 -5.072 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.135 18.304 -6.813 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.170 18.350 -5.345 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.163 18.089 -3.935 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.579 20.482 -5.708 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -11.954 20.557 -4.624 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -10.383 19.944 -2.686 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -9.035 20.052 -3.801 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.300 22.217 -2.620 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.648 22.435 -4.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -11.274 23.393 -2.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -11.920 22.587 -3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -11.839 21.799 -2.436 1.00 0.00 H new ATOM 569 N LEU A 39 -8.441 17.581 -4.104 1.00 0.00 N ATOM 570 CA LEU A 39 -7.092 17.762 -3.516 1.00 0.00 C ATOM 571 C LEU A 39 -6.076 16.906 -4.335 1.00 0.00 C ATOM 572 O LEU A 39 -4.910 17.240 -4.397 1.00 0.00 O ATOM 573 CB LEU A 39 -7.336 17.412 -1.992 1.00 0.00 C ATOM 574 CG LEU A 39 -6.461 16.313 -1.457 1.00 0.00 C ATOM 575 CD1 LEU A 39 -5.104 16.934 -1.130 1.00 0.00 C ATOM 576 CD2 LEU A 39 -7.002 15.772 -0.119 1.00 0.00 C ATOM 0 H LEU A 39 -9.100 17.053 -3.532 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.634 18.750 -3.562 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -7.175 18.310 -1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.379 17.125 -1.861 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.415 15.513 -2.196 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.438 16.166 -0.737 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.672 17.361 -2.035 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.233 17.718 -0.384 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.349 14.978 0.243 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.034 16.579 0.613 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.007 15.376 -0.266 1.00 0.00 H new ATOM 588 N GLY A 40 -6.521 15.839 -4.956 1.00 0.00 N ATOM 589 CA GLY A 40 -5.592 14.976 -5.772 1.00 0.00 C ATOM 590 C GLY A 40 -5.053 15.782 -6.946 1.00 0.00 C ATOM 591 O GLY A 40 -3.883 15.719 -7.266 1.00 0.00 O ATOM 0 H GLY A 40 -7.491 15.523 -4.936 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.769 14.621 -5.152 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.121 14.095 -6.134 1.00 0.00 H new ATOM 595 N GLU A 41 -5.919 16.532 -7.568 1.00 0.00 N ATOM 596 CA GLU A 41 -5.469 17.351 -8.722 1.00 0.00 C ATOM 597 C GLU A 41 -4.430 18.352 -8.223 1.00 0.00 C ATOM 598 O GLU A 41 -3.393 18.515 -8.833 1.00 0.00 O ATOM 599 CB GLU A 41 -6.662 18.088 -9.300 1.00 0.00 C ATOM 600 CG GLU A 41 -7.663 17.124 -9.989 1.00 0.00 C ATOM 601 CD GLU A 41 -7.153 16.649 -11.364 1.00 0.00 C ATOM 602 OE1 GLU A 41 -6.207 15.876 -11.379 1.00 0.00 O ATOM 603 OE2 GLU A 41 -7.746 17.090 -12.334 1.00 0.00 O ATOM 0 H GLU A 41 -6.907 16.612 -7.329 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.031 16.720 -9.495 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.172 18.632 -8.505 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.316 18.828 -10.022 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -7.834 16.260 -9.347 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -8.623 17.625 -10.112 1.00 0.00 H new ATOM 610 N MET A 42 -4.747 18.979 -7.115 1.00 0.00 N ATOM 611 CA MET A 42 -3.828 19.992 -6.513 1.00 0.00 C ATOM 612 C MET A 42 -2.443 19.405 -6.322 1.00 0.00 C ATOM 613 O MET A 42 -1.455 20.039 -6.623 1.00 0.00 O ATOM 614 CB MET A 42 -4.394 20.415 -5.198 1.00 0.00 C ATOM 615 CG MET A 42 -5.760 21.098 -5.419 1.00 0.00 C ATOM 616 SD MET A 42 -5.767 22.732 -6.207 1.00 0.00 S ATOM 617 CE MET A 42 -5.950 22.262 -7.949 1.00 0.00 C ATOM 0 H MET A 42 -5.613 18.829 -6.598 1.00 0.00 H new ATOM 0 HA MET A 42 -3.739 20.852 -7.177 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.510 19.550 -4.545 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.709 21.101 -4.700 1.00 0.00 H new ATOM 0 HG2 MET A 42 -6.375 20.431 -6.024 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.249 21.191 -4.450 1.00 0.00 H new ATOM 0 HE1 MET A 42 -5.141 22.702 -8.532 1.00 0.00 H new ATOM 0 HE2 MET A 42 -5.913 21.176 -8.039 1.00 0.00 H new ATOM 0 HE3 MET A 42 -6.907 22.625 -8.325 1.00 0.00 H new ATOM 627 N TRP A 43 -2.435 18.208 -5.801 1.00 0.00 N ATOM 628 CA TRP A 43 -1.177 17.459 -5.553 1.00 0.00 C ATOM 629 C TRP A 43 -0.352 17.434 -6.828 1.00 0.00 C ATOM 630 O TRP A 43 0.821 17.750 -6.819 1.00 0.00 O ATOM 631 CB TRP A 43 -1.547 16.050 -5.113 1.00 0.00 C ATOM 632 CG TRP A 43 -0.325 15.150 -5.177 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.108 14.247 -6.154 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.701 15.134 -4.317 1.00 0.00 C ATOM 635 NE1 TRP A 43 1.054 13.735 -5.822 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.633 14.197 -4.726 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.910 15.873 -3.168 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.783 13.996 -3.977 1.00 0.00 C ATOM 639 CZ3 TRP A 43 2.057 15.676 -2.410 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.999 14.735 -2.816 1.00 0.00 C ATOM 0 H TRP A 43 -3.280 17.705 -5.529 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.582 17.935 -4.773 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.942 16.069 -4.097 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.335 15.655 -5.754 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.735 14.005 -7.000 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.494 13.009 -6.387 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.179 16.606 -2.859 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.512 13.265 -4.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.217 16.250 -1.510 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.894 14.578 -2.233 1.00 0.00 H new ATOM 651 N ASN A 44 -1.025 17.066 -7.889 1.00 0.00 N ATOM 652 CA ASN A 44 -0.329 16.991 -9.211 1.00 0.00 C ATOM 653 C ASN A 44 0.246 18.355 -9.647 1.00 0.00 C ATOM 654 O ASN A 44 1.009 18.431 -10.592 1.00 0.00 O ATOM 655 CB ASN A 44 -1.327 16.449 -10.270 1.00 0.00 C ATOM 656 CG ASN A 44 -1.787 15.051 -9.822 1.00 0.00 C ATOM 657 OD1 ASN A 44 -3.061 14.800 -9.696 1.00 0.00 O flip ATOM 658 ND2 ASN A 44 -0.985 14.170 -9.580 1.00 0.00 N flip ATOM 0 H ASN A 44 -2.014 16.817 -7.899 1.00 0.00 H new ATOM 0 HA ASN A 44 0.521 16.315 -9.118 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.182 17.119 -10.365 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -0.852 16.398 -11.250 1.00 0.00 H new ATOM 0 HD21 ASN A 44 0.015 14.350 -9.674 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.312 13.250 -9.283 1.00 0.00 H new ATOM 665 N ASN A 45 -0.158 19.378 -8.931 1.00 0.00 N ATOM 666 CA ASN A 45 0.295 20.783 -9.196 1.00 0.00 C ATOM 667 C ASN A 45 0.710 21.477 -7.865 1.00 0.00 C ATOM 668 O ASN A 45 0.572 22.682 -7.756 1.00 0.00 O ATOM 669 CB ASN A 45 -0.858 21.593 -9.831 1.00 0.00 C ATOM 670 CG ASN A 45 -1.645 20.732 -10.816 1.00 0.00 C ATOM 671 OD1 ASN A 45 -2.876 20.441 -10.493 1.00 0.00 O flip ATOM 672 ND2 ASN A 45 -1.161 20.320 -11.852 1.00 0.00 N flip ATOM 0 H ASN A 45 -0.805 19.294 -8.147 1.00 0.00 H new ATOM 0 HA ASN A 45 1.148 20.747 -9.873 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.523 21.961 -9.050 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.456 22.466 -10.345 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.198 20.554 -12.094 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -1.718 19.740 -12.480 1.00 0.00 H new ATOM 679 N THR A 46 1.212 20.743 -6.892 1.00 0.00 N ATOM 680 CA THR A 46 1.602 21.413 -5.602 1.00 0.00 C ATOM 681 C THR A 46 2.867 22.249 -5.808 1.00 0.00 C ATOM 682 O THR A 46 2.930 23.382 -5.373 1.00 0.00 O ATOM 683 CB THR A 46 1.826 20.322 -4.484 1.00 0.00 C ATOM 684 OG1 THR A 46 2.072 21.085 -3.310 1.00 0.00 O ATOM 685 CG2 THR A 46 3.097 19.455 -4.636 1.00 0.00 C ATOM 0 H THR A 46 1.366 19.735 -6.932 1.00 0.00 H new ATOM 0 HA THR A 46 0.801 22.079 -5.282 1.00 0.00 H new ATOM 0 HB THR A 46 0.968 19.651 -4.503 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.223 20.481 -2.553 1.00 0.00 H new ATOM 0 HG21 THR A 46 3.150 18.740 -3.815 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.059 18.917 -5.583 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.979 20.096 -4.617 1.00 0.00 H new ATOM 693 N ALA A 47 3.821 21.649 -6.469 1.00 0.00 N ATOM 694 CA ALA A 47 5.126 22.308 -6.764 1.00 0.00 C ATOM 695 C ALA A 47 6.057 21.303 -7.443 1.00 0.00 C ATOM 696 O ALA A 47 6.689 21.635 -8.425 1.00 0.00 O ATOM 697 CB ALA A 47 5.814 22.799 -5.462 1.00 0.00 C ATOM 0 H ALA A 47 3.746 20.697 -6.828 1.00 0.00 H new ATOM 0 HA ALA A 47 4.932 23.163 -7.411 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.763 23.275 -5.709 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.168 23.518 -4.958 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.995 21.949 -4.803 1.00 0.00 H new ATOM 703 N ALA A 48 6.086 20.122 -6.865 1.00 0.00 N ATOM 704 CA ALA A 48 6.922 18.949 -7.313 1.00 0.00 C ATOM 705 C ALA A 48 8.265 19.075 -6.550 1.00 0.00 C ATOM 706 O ALA A 48 9.119 18.211 -6.584 1.00 0.00 O ATOM 707 CB ALA A 48 7.206 18.968 -8.842 1.00 0.00 C ATOM 0 H ALA A 48 5.523 19.910 -6.041 1.00 0.00 H new ATOM 0 HA ALA A 48 6.393 18.019 -7.106 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.811 18.102 -9.110 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.263 18.935 -9.388 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.743 19.880 -9.101 1.00 0.00 H new ATOM 713 N ASP A 49 8.358 20.200 -5.883 1.00 0.00 N ATOM 714 CA ASP A 49 9.499 20.641 -5.047 1.00 0.00 C ATOM 715 C ASP A 49 9.009 20.607 -3.581 1.00 0.00 C ATOM 716 O ASP A 49 9.796 20.649 -2.655 1.00 0.00 O ATOM 717 CB ASP A 49 9.869 22.067 -5.503 1.00 0.00 C ATOM 718 CG ASP A 49 10.826 22.737 -4.502 1.00 0.00 C ATOM 719 OD1 ASP A 49 11.932 22.235 -4.376 1.00 0.00 O ATOM 720 OD2 ASP A 49 10.389 23.714 -3.915 1.00 0.00 O ATOM 0 H ASP A 49 7.605 20.888 -5.896 1.00 0.00 H new ATOM 0 HA ASP A 49 10.383 20.010 -5.139 1.00 0.00 H new ATOM 0 HB2 ASP A 49 10.336 22.028 -6.487 1.00 0.00 H new ATOM 0 HB3 ASP A 49 8.964 22.667 -5.603 1.00 0.00 H new ATOM 725 N ASP A 50 7.707 20.527 -3.447 1.00 0.00 N ATOM 726 CA ASP A 50 7.017 20.481 -2.121 1.00 0.00 C ATOM 727 C ASP A 50 6.469 19.050 -1.940 1.00 0.00 C ATOM 728 O ASP A 50 5.930 18.707 -0.908 1.00 0.00 O ATOM 729 CB ASP A 50 5.886 21.535 -2.145 1.00 0.00 C ATOM 730 CG ASP A 50 5.306 21.781 -0.738 1.00 0.00 C ATOM 731 OD1 ASP A 50 4.539 20.944 -0.292 1.00 0.00 O ATOM 732 OD2 ASP A 50 5.672 22.804 -0.182 1.00 0.00 O ATOM 0 H ASP A 50 7.068 20.490 -4.241 1.00 0.00 H new ATOM 0 HA ASP A 50 7.681 20.709 -1.287 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.270 22.472 -2.549 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.092 21.201 -2.813 1.00 0.00 H new ATOM 737 N LYS A 51 6.639 18.246 -2.962 1.00 0.00 N ATOM 738 CA LYS A 51 6.165 16.835 -2.925 1.00 0.00 C ATOM 739 C LYS A 51 7.324 16.079 -2.317 1.00 0.00 C ATOM 740 O LYS A 51 7.122 15.326 -1.396 1.00 0.00 O ATOM 741 CB LYS A 51 5.942 16.214 -4.309 1.00 0.00 C ATOM 742 CG LYS A 51 4.762 16.801 -5.061 1.00 0.00 C ATOM 743 CD LYS A 51 4.638 16.001 -6.373 1.00 0.00 C ATOM 744 CE LYS A 51 3.447 16.501 -7.180 1.00 0.00 C ATOM 745 NZ LYS A 51 3.422 15.838 -8.513 1.00 0.00 N ATOM 0 H LYS A 51 7.095 18.517 -3.833 1.00 0.00 H new ATOM 0 HA LYS A 51 5.214 16.792 -2.394 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.844 16.347 -4.906 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.791 15.141 -4.195 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.849 16.723 -4.471 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.920 17.860 -5.266 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.552 16.103 -6.958 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.518 14.941 -6.152 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.521 16.294 -6.644 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.509 17.582 -7.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.691 16.280 -9.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.350 15.943 -8.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.207 14.827 -8.394 1.00 0.00 H new ATOM 759 N GLN A 52 8.487 16.315 -2.878 1.00 0.00 N ATOM 760 CA GLN A 52 9.765 15.674 -2.434 1.00 0.00 C ATOM 761 C GLN A 52 9.741 15.154 -0.974 1.00 0.00 C ATOM 762 O GLN A 52 9.925 13.968 -0.792 1.00 0.00 O ATOM 763 CB GLN A 52 10.917 16.716 -2.643 1.00 0.00 C ATOM 764 CG GLN A 52 12.197 16.020 -3.169 1.00 0.00 C ATOM 765 CD GLN A 52 12.009 15.483 -4.605 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.876 15.652 -5.237 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 12.911 14.899 -5.172 1.00 0.00 N flip ATOM 0 H GLN A 52 8.605 16.956 -3.662 1.00 0.00 H new ATOM 0 HA GLN A 52 9.923 14.780 -3.038 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.597 17.482 -3.349 1.00 0.00 H new ATOM 0 HB3 GLN A 52 11.133 17.221 -1.701 1.00 0.00 H new ATOM 0 HG2 GLN A 52 13.028 16.725 -3.151 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.462 15.197 -2.505 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.803 14.756 -4.698 1.00 0.00 H new ATOM 0 HE22 GLN A 52 12.776 14.552 -6.122 1.00 0.00 H new ATOM 776 N PRO A 53 9.515 15.996 0.017 1.00 0.00 N ATOM 777 CA PRO A 53 9.389 15.568 1.446 1.00 0.00 C ATOM 778 C PRO A 53 8.447 14.375 1.669 1.00 0.00 C ATOM 779 O PRO A 53 8.796 13.397 2.302 1.00 0.00 O ATOM 780 CB PRO A 53 8.924 16.835 2.179 1.00 0.00 C ATOM 781 CG PRO A 53 8.316 17.702 1.049 1.00 0.00 C ATOM 782 CD PRO A 53 9.312 17.471 -0.089 1.00 0.00 C ATOM 0 HA PRO A 53 10.337 15.187 1.825 1.00 0.00 H new ATOM 0 HB2 PRO A 53 8.188 16.606 2.950 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.754 17.342 2.672 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.309 17.381 0.783 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.251 18.753 1.329 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.909 17.765 -1.058 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.238 18.028 0.052 1.00 0.00 H new ATOM 790 N TYR A 54 7.274 14.515 1.113 1.00 0.00 N ATOM 791 CA TYR A 54 6.223 13.454 1.231 1.00 0.00 C ATOM 792 C TYR A 54 6.603 12.263 0.352 1.00 0.00 C ATOM 793 O TYR A 54 6.643 11.131 0.797 1.00 0.00 O ATOM 794 CB TYR A 54 4.864 14.026 0.769 1.00 0.00 C ATOM 795 CG TYR A 54 4.414 15.210 1.643 1.00 0.00 C ATOM 796 CD1 TYR A 54 4.268 15.076 3.012 1.00 0.00 C ATOM 797 CD2 TYR A 54 4.142 16.433 1.064 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.857 16.144 3.785 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.729 17.502 1.836 1.00 0.00 C ATOM 800 CZ TYR A 54 3.584 17.365 3.203 1.00 0.00 C ATOM 801 OH TYR A 54 3.170 18.434 3.974 1.00 0.00 O ATOM 0 H TYR A 54 6.992 15.332 0.572 1.00 0.00 H new ATOM 0 HA TYR A 54 6.146 13.128 2.268 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.940 14.349 -0.269 1.00 0.00 H new ATOM 0 HB3 TYR A 54 4.109 13.241 0.804 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.478 14.126 3.481 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.253 16.556 -0.003 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.748 16.023 4.853 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.518 18.452 1.367 1.00 0.00 H new ATOM 0 HH TYR A 54 2.237 18.302 4.242 1.00 0.00 H new ATOM 811 N GLU A 55 6.865 12.574 -0.888 1.00 0.00 N ATOM 812 CA GLU A 55 7.256 11.548 -1.895 1.00 0.00 C ATOM 813 C GLU A 55 8.317 10.578 -1.365 1.00 0.00 C ATOM 814 O GLU A 55 8.120 9.382 -1.395 1.00 0.00 O ATOM 815 CB GLU A 55 7.765 12.302 -3.146 1.00 0.00 C ATOM 816 CG GLU A 55 6.898 11.930 -4.368 1.00 0.00 C ATOM 817 CD GLU A 55 7.457 12.611 -5.633 1.00 0.00 C ATOM 818 OE1 GLU A 55 7.459 13.833 -5.649 1.00 0.00 O ATOM 819 OE2 GLU A 55 7.853 11.870 -6.518 1.00 0.00 O ATOM 0 H GLU A 55 6.823 13.525 -1.255 1.00 0.00 H new ATOM 0 HA GLU A 55 6.392 10.930 -2.138 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.726 13.378 -2.975 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.807 12.047 -3.337 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.887 10.848 -4.501 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.867 12.242 -4.202 1.00 0.00 H new ATOM 826 N LYS A 56 9.408 11.125 -0.903 1.00 0.00 N ATOM 827 CA LYS A 56 10.536 10.324 -0.347 1.00 0.00 C ATOM 828 C LYS A 56 10.054 9.171 0.548 1.00 0.00 C ATOM 829 O LYS A 56 10.587 8.075 0.508 1.00 0.00 O ATOM 830 CB LYS A 56 11.439 11.292 0.445 1.00 0.00 C ATOM 831 CG LYS A 56 12.724 10.581 0.918 1.00 0.00 C ATOM 832 CD LYS A 56 13.609 11.590 1.689 1.00 0.00 C ATOM 833 CE LYS A 56 15.081 11.157 1.594 1.00 0.00 C ATOM 834 NZ LYS A 56 15.521 11.204 0.169 1.00 0.00 N ATOM 0 H LYS A 56 9.569 12.132 -0.888 1.00 0.00 H new ATOM 0 HA LYS A 56 11.084 9.855 -1.164 1.00 0.00 H new ATOM 0 HB2 LYS A 56 11.700 12.146 -0.180 1.00 0.00 H new ATOM 0 HB3 LYS A 56 10.895 11.681 1.306 1.00 0.00 H new ATOM 0 HG2 LYS A 56 12.472 9.736 1.559 1.00 0.00 H new ATOM 0 HG3 LYS A 56 13.268 10.181 0.063 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.485 12.590 1.274 1.00 0.00 H new ATOM 0 HD3 LYS A 56 13.300 11.638 2.733 1.00 0.00 H new ATOM 0 HE2 LYS A 56 15.705 11.814 2.200 1.00 0.00 H new ATOM 0 HE3 LYS A 56 15.201 10.149 1.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 16.376 11.790 0.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 15.729 10.240 -0.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 14.764 11.614 -0.415 1.00 0.00 H new ATOM 848 N LYS A 57 9.036 9.457 1.322 1.00 0.00 N ATOM 849 CA LYS A 57 8.501 8.405 2.239 1.00 0.00 C ATOM 850 C LYS A 57 7.691 7.423 1.393 1.00 0.00 C ATOM 851 O LYS A 57 7.933 6.231 1.433 1.00 0.00 O ATOM 852 CB LYS A 57 7.614 9.079 3.311 1.00 0.00 C ATOM 853 CG LYS A 57 7.516 8.130 4.525 1.00 0.00 C ATOM 854 CD LYS A 57 6.602 8.740 5.605 1.00 0.00 C ATOM 855 CE LYS A 57 6.678 7.865 6.870 1.00 0.00 C ATOM 856 NZ LYS A 57 5.737 8.376 7.904 1.00 0.00 N ATOM 0 H LYS A 57 8.559 10.358 1.359 1.00 0.00 H new ATOM 0 HA LYS A 57 9.303 7.870 2.748 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.041 10.036 3.611 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.622 9.285 2.909 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.123 7.163 4.209 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.509 7.951 4.937 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.914 9.760 5.832 1.00 0.00 H new ATOM 0 HD3 LYS A 57 5.575 8.794 5.244 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.432 6.832 6.622 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.695 7.866 7.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 5.796 7.778 8.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 5.990 9.354 8.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 4.766 8.353 7.532 1.00 0.00 H new ATOM 870 N ALA A 58 6.746 7.957 0.657 1.00 0.00 N ATOM 871 CA ALA A 58 5.878 7.110 -0.229 1.00 0.00 C ATOM 872 C ALA A 58 6.738 6.058 -0.949 1.00 0.00 C ATOM 873 O ALA A 58 6.426 4.887 -0.951 1.00 0.00 O ATOM 874 CB ALA A 58 5.183 8.002 -1.257 1.00 0.00 C ATOM 0 H ALA A 58 6.535 8.955 0.631 1.00 0.00 H new ATOM 0 HA ALA A 58 5.128 6.601 0.376 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.552 7.390 -1.902 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.568 8.740 -0.742 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.933 8.513 -1.861 1.00 0.00 H new ATOM 880 N ALA A 59 7.807 6.535 -1.539 1.00 0.00 N ATOM 881 CA ALA A 59 8.757 5.655 -2.284 1.00 0.00 C ATOM 882 C ALA A 59 9.151 4.462 -1.399 1.00 0.00 C ATOM 883 O ALA A 59 8.840 3.335 -1.722 1.00 0.00 O ATOM 884 CB ALA A 59 9.992 6.491 -2.661 1.00 0.00 C ATOM 0 H ALA A 59 8.065 7.522 -1.534 1.00 0.00 H new ATOM 0 HA ALA A 59 8.294 5.266 -3.191 1.00 0.00 H new ATOM 0 HB1 ALA A 59 10.700 5.868 -3.207 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.687 7.328 -3.289 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.465 6.870 -1.755 1.00 0.00 H new ATOM 890 N LYS A 60 9.822 4.759 -0.309 1.00 0.00 N ATOM 891 CA LYS A 60 10.290 3.731 0.672 1.00 0.00 C ATOM 892 C LYS A 60 9.215 2.644 0.866 1.00 0.00 C ATOM 893 O LYS A 60 9.484 1.464 0.780 1.00 0.00 O ATOM 894 CB LYS A 60 10.592 4.455 2.007 1.00 0.00 C ATOM 895 CG LYS A 60 11.561 3.641 2.909 1.00 0.00 C ATOM 896 CD LYS A 60 12.997 3.688 2.311 1.00 0.00 C ATOM 897 CE LYS A 60 14.012 3.099 3.312 1.00 0.00 C ATOM 898 NZ LYS A 60 13.743 1.651 3.543 1.00 0.00 N ATOM 0 H LYS A 60 10.073 5.714 -0.052 1.00 0.00 H new ATOM 0 HA LYS A 60 11.189 3.236 0.306 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.027 5.432 1.798 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.659 4.629 2.543 1.00 0.00 H new ATOM 0 HG2 LYS A 60 11.564 4.051 3.919 1.00 0.00 H new ATOM 0 HG3 LYS A 60 11.222 2.608 2.985 1.00 0.00 H new ATOM 0 HD2 LYS A 60 13.028 3.126 1.378 1.00 0.00 H new ATOM 0 HD3 LYS A 60 13.266 4.717 2.073 1.00 0.00 H new ATOM 0 HE2 LYS A 60 15.025 3.230 2.930 1.00 0.00 H new ATOM 0 HE3 LYS A 60 13.955 3.640 4.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 14.476 1.257 4.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 12.811 1.538 3.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 13.754 1.147 2.634 1.00 0.00 H new ATOM 912 N LEU A 61 8.010 3.094 1.117 1.00 0.00 N ATOM 913 CA LEU A 61 6.860 2.154 1.330 1.00 0.00 C ATOM 914 C LEU A 61 6.548 1.325 0.070 1.00 0.00 C ATOM 915 O LEU A 61 6.498 0.114 0.146 1.00 0.00 O ATOM 916 CB LEU A 61 5.664 3.013 1.766 1.00 0.00 C ATOM 917 CG LEU A 61 6.090 3.878 2.993 1.00 0.00 C ATOM 918 CD1 LEU A 61 4.903 4.734 3.423 1.00 0.00 C ATOM 919 CD2 LEU A 61 6.584 2.994 4.172 1.00 0.00 C ATOM 0 H LEU A 61 7.769 4.083 1.185 1.00 0.00 H new ATOM 0 HA LEU A 61 7.104 1.419 2.097 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.340 3.654 0.946 1.00 0.00 H new ATOM 0 HB3 LEU A 61 4.818 2.378 2.027 1.00 0.00 H new ATOM 0 HG LEU A 61 6.924 4.517 2.704 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.186 5.344 4.280 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.604 5.382 2.599 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.069 4.088 3.697 1.00 0.00 H new ATOM 0 HD21 LEU A 61 6.872 3.631 5.008 1.00 0.00 H new ATOM 0 HD22 LEU A 61 5.783 2.324 4.485 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.444 2.406 3.851 1.00 0.00 H new ATOM 931 N LYS A 62 6.335 1.974 -1.052 1.00 0.00 N ATOM 932 CA LYS A 62 6.039 1.238 -2.333 1.00 0.00 C ATOM 933 C LYS A 62 7.083 0.116 -2.474 1.00 0.00 C ATOM 934 O LYS A 62 6.802 -1.017 -2.813 1.00 0.00 O ATOM 935 CB LYS A 62 6.146 2.219 -3.524 1.00 0.00 C ATOM 936 CG LYS A 62 5.030 3.291 -3.440 1.00 0.00 C ATOM 937 CD LYS A 62 3.635 2.696 -3.790 1.00 0.00 C ATOM 938 CE LYS A 62 3.235 3.042 -5.244 1.00 0.00 C ATOM 939 NZ LYS A 62 4.214 2.504 -6.234 1.00 0.00 N ATOM 0 H LYS A 62 6.353 2.990 -1.139 1.00 0.00 H new ATOM 0 HA LYS A 62 5.033 0.818 -2.321 1.00 0.00 H new ATOM 0 HB2 LYS A 62 7.124 2.701 -3.520 1.00 0.00 H new ATOM 0 HB3 LYS A 62 6.064 1.672 -4.463 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.005 3.712 -2.435 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.259 4.109 -4.123 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.655 1.614 -3.662 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.886 3.085 -3.100 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.246 2.636 -5.455 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.165 4.124 -5.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.875 2.698 -7.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.137 2.961 -6.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.312 1.477 -6.102 1.00 0.00 H new