USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=14 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 -50:sc= -2.22 USER MOD Set 1.2: A 17 SER OG : rot 82:sc= 0.269 USER MOD Single : A 10 SER OG : rot -160:sc= -0.0862 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -150:sc= -0.96 (180deg=-2.36) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.15 X(o=-0.15,f=-0.21) USER MOD Single : A 31 SER OG : rot 180:sc= -0.126 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 : amide:sc= -0.536 X(o=-0.54,f=-0.16) USER MOD Single : A 45 ASN :FLIP amide:sc= -1.1 F(o=-1.7,f=-1.1) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.266 F(o=-2.1,f=-0.27) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 169:sc= -0.0146 (180deg=-0.194) USER MOD Single : A 57 LYS NZ :NH3+ -112:sc= 0.205 (180deg=-0.182) USER MOD Single : A 60 LYS NZ :NH3+ -157:sc= -0.0631 (180deg=-0.52) USER MOD Single : A 62 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.15) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 8 1.211 0.244 -1.411 1.00 0.00 N ATOM 86 CA PRO A 8 0.958 1.321 -0.403 1.00 0.00 C ATOM 87 C PRO A 8 0.270 2.562 -1.028 1.00 0.00 C ATOM 88 O PRO A 8 -0.043 2.547 -2.200 1.00 0.00 O ATOM 89 CB PRO A 8 2.352 1.614 0.153 1.00 0.00 C ATOM 90 CG PRO A 8 3.220 1.441 -1.113 1.00 0.00 C ATOM 91 CD PRO A 8 2.673 0.139 -1.713 1.00 0.00 C ATOM 0 HA PRO A 8 0.260 1.022 0.379 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.427 2.619 0.569 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.634 0.919 0.944 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.111 2.281 -1.798 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.280 1.363 -0.871 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.864 0.072 -2.784 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.122 -0.742 -1.253 1.00 0.00 H new ATOM 99 N PRO A 9 0.051 3.588 -0.230 1.00 0.00 N ATOM 100 CA PRO A 9 -0.202 4.994 -0.677 1.00 0.00 C ATOM 101 C PRO A 9 0.431 5.483 -2.004 1.00 0.00 C ATOM 102 O PRO A 9 1.141 4.763 -2.681 1.00 0.00 O ATOM 103 CB PRO A 9 0.226 5.832 0.566 1.00 0.00 C ATOM 104 CG PRO A 9 0.823 4.803 1.569 1.00 0.00 C ATOM 105 CD PRO A 9 0.035 3.537 1.258 1.00 0.00 C ATOM 0 HA PRO A 9 -1.246 5.100 -0.971 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.961 6.590 0.295 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.626 6.355 1.000 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.893 4.662 1.416 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.688 5.120 2.603 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.514 2.640 1.650 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.975 3.563 1.666 1.00 0.00 H new ATOM 113 N SER A 10 0.154 6.726 -2.323 1.00 0.00 N ATOM 114 CA SER A 10 0.680 7.356 -3.584 1.00 0.00 C ATOM 115 C SER A 10 1.809 8.385 -3.375 1.00 0.00 C ATOM 116 O SER A 10 2.814 8.330 -4.054 1.00 0.00 O ATOM 117 CB SER A 10 -0.510 8.034 -4.306 1.00 0.00 C ATOM 118 OG SER A 10 -1.020 8.975 -3.370 1.00 0.00 O ATOM 0 H SER A 10 -0.425 7.344 -1.754 1.00 0.00 H new ATOM 0 HA SER A 10 1.129 6.557 -4.174 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.187 8.525 -5.224 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.270 7.304 -4.586 1.00 0.00 H new ATOM 0 HG SER A 10 -1.939 9.212 -3.613 1.00 0.00 H new ATOM 124 N ALA A 11 1.578 9.265 -2.434 1.00 0.00 N ATOM 125 CA ALA A 11 2.482 10.393 -2.012 1.00 0.00 C ATOM 126 C ALA A 11 1.446 11.420 -1.563 1.00 0.00 C ATOM 127 O ALA A 11 1.506 12.020 -0.506 1.00 0.00 O ATOM 128 CB ALA A 11 3.274 10.966 -3.187 1.00 0.00 C ATOM 0 H ALA A 11 0.716 9.244 -1.890 1.00 0.00 H new ATOM 0 HA ALA A 11 3.227 10.100 -1.273 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.912 11.777 -2.835 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.892 10.183 -3.626 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.584 11.348 -3.939 1.00 0.00 H new ATOM 134 N PHE A 12 0.500 11.561 -2.455 1.00 0.00 N ATOM 135 CA PHE A 12 -0.655 12.474 -2.293 1.00 0.00 C ATOM 136 C PHE A 12 -1.337 12.002 -1.024 1.00 0.00 C ATOM 137 O PHE A 12 -1.786 12.807 -0.247 1.00 0.00 O ATOM 138 CB PHE A 12 -1.497 12.314 -3.604 1.00 0.00 C ATOM 139 CG PHE A 12 -3.047 12.407 -3.613 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.890 12.714 -2.553 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.629 12.139 -4.840 1.00 0.00 C ATOM 142 CE1 PHE A 12 -5.262 12.747 -2.724 1.00 0.00 C ATOM 143 CE2 PHE A 12 -4.994 12.175 -5.005 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.814 12.474 -3.949 1.00 0.00 C ATOM 0 H PHE A 12 0.489 11.047 -3.336 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.441 13.537 -2.180 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.135 13.069 -4.302 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.240 11.342 -4.024 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.469 12.930 -1.582 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.999 11.897 -5.684 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.902 12.989 -1.888 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.423 11.966 -5.974 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.886 12.494 -4.080 1.00 0.00 H new ATOM 154 N PHE A 13 -1.383 10.711 -0.829 1.00 0.00 N ATOM 155 CA PHE A 13 -2.045 10.172 0.392 1.00 0.00 C ATOM 156 C PHE A 13 -1.550 10.860 1.684 1.00 0.00 C ATOM 157 O PHE A 13 -2.352 11.300 2.481 1.00 0.00 O ATOM 158 CB PHE A 13 -1.789 8.658 0.462 1.00 0.00 C ATOM 159 CG PHE A 13 -2.812 8.067 1.459 1.00 0.00 C ATOM 160 CD1 PHE A 13 -2.628 8.187 2.826 1.00 0.00 C ATOM 161 CD2 PHE A 13 -3.945 7.421 0.990 1.00 0.00 C ATOM 162 CE1 PHE A 13 -3.560 7.672 3.702 1.00 0.00 C ATOM 163 CE2 PHE A 13 -4.879 6.908 1.869 1.00 0.00 C ATOM 164 CZ PHE A 13 -4.685 7.034 3.227 1.00 0.00 C ATOM 0 H PHE A 13 -0.993 10.010 -1.459 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.113 10.376 0.321 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.903 8.203 -0.522 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.770 8.455 0.791 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.750 8.687 3.208 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.099 7.318 -0.074 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.407 7.769 4.767 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.760 6.409 1.492 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.413 6.634 3.917 1.00 0.00 H new ATOM 174 N LEU A 14 -0.259 10.955 1.881 1.00 0.00 N ATOM 175 CA LEU A 14 0.262 11.613 3.125 1.00 0.00 C ATOM 176 C LEU A 14 -0.408 13.002 3.247 1.00 0.00 C ATOM 177 O LEU A 14 -1.053 13.346 4.216 1.00 0.00 O ATOM 178 CB LEU A 14 1.801 11.792 3.041 1.00 0.00 C ATOM 179 CG LEU A 14 2.675 10.494 2.891 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.231 9.317 3.800 1.00 0.00 C ATOM 181 CD2 LEU A 14 2.816 10.034 1.428 1.00 0.00 C ATOM 0 H LEU A 14 0.455 10.609 1.240 1.00 0.00 H new ATOM 0 HA LEU A 14 0.034 10.993 3.992 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.018 12.444 2.195 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.128 12.316 3.939 1.00 0.00 H new ATOM 0 HG LEU A 14 3.660 10.798 3.244 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.886 8.462 3.634 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.290 9.622 4.845 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.205 9.039 3.560 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.430 9.134 1.387 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.829 9.820 1.017 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.289 10.822 0.843 1.00 0.00 H new ATOM 193 N PHE A 15 -0.208 13.754 2.200 1.00 0.00 N ATOM 194 CA PHE A 15 -0.753 15.138 2.066 1.00 0.00 C ATOM 195 C PHE A 15 -2.277 15.166 2.377 1.00 0.00 C ATOM 196 O PHE A 15 -2.741 15.985 3.143 1.00 0.00 O ATOM 197 CB PHE A 15 -0.327 15.527 0.627 1.00 0.00 C ATOM 198 CG PHE A 15 -1.157 16.581 -0.099 1.00 0.00 C ATOM 199 CD1 PHE A 15 -1.065 17.927 0.201 1.00 0.00 C ATOM 200 CD2 PHE A 15 -2.003 16.166 -1.114 1.00 0.00 C ATOM 201 CE1 PHE A 15 -1.812 18.840 -0.518 1.00 0.00 C ATOM 202 CE2 PHE A 15 -2.739 17.083 -1.818 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.651 18.416 -1.527 1.00 0.00 C ATOM 0 H PHE A 15 0.337 13.450 1.393 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.374 15.871 2.778 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.703 15.881 0.667 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.330 14.622 0.020 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.413 18.263 0.993 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.083 15.116 -1.352 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.738 19.893 -0.288 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.394 16.750 -2.609 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.235 19.133 -2.084 1.00 0.00 H new ATOM 213 N CYS A 16 -2.994 14.258 1.762 1.00 0.00 N ATOM 214 CA CYS A 16 -4.481 14.100 1.923 1.00 0.00 C ATOM 215 C CYS A 16 -4.826 13.965 3.408 1.00 0.00 C ATOM 216 O CYS A 16 -5.728 14.607 3.902 1.00 0.00 O ATOM 217 CB CYS A 16 -4.977 12.834 1.182 1.00 0.00 C ATOM 218 SG CYS A 16 -4.918 11.212 1.984 1.00 0.00 S ATOM 0 H CYS A 16 -2.586 13.580 1.118 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.967 14.979 1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.014 13.014 0.898 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.402 12.757 0.259 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.731 11.013 2.475 1.00 0.00 H new ATOM 223 N SER A 17 -4.094 13.114 4.079 1.00 0.00 N ATOM 224 CA SER A 17 -4.326 12.895 5.537 1.00 0.00 C ATOM 225 C SER A 17 -4.200 14.231 6.292 1.00 0.00 C ATOM 226 O SER A 17 -4.959 14.525 7.196 1.00 0.00 O ATOM 227 CB SER A 17 -3.288 11.887 6.070 1.00 0.00 C ATOM 228 OG SER A 17 -3.444 10.752 5.229 1.00 0.00 O ATOM 0 H SER A 17 -3.340 12.558 3.676 1.00 0.00 H new ATOM 0 HA SER A 17 -5.329 12.498 5.692 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.276 12.289 6.014 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.474 11.638 7.115 1.00 0.00 H new ATOM 0 HG SER A 17 -2.946 10.891 4.396 1.00 0.00 H new ATOM 234 N GLU A 18 -3.223 14.991 5.865 1.00 0.00 N ATOM 235 CA GLU A 18 -2.922 16.330 6.456 1.00 0.00 C ATOM 236 C GLU A 18 -3.938 17.390 5.958 1.00 0.00 C ATOM 237 O GLU A 18 -3.990 18.502 6.446 1.00 0.00 O ATOM 238 CB GLU A 18 -1.502 16.716 6.021 1.00 0.00 C ATOM 239 CG GLU A 18 -0.987 17.939 6.801 1.00 0.00 C ATOM 240 CD GLU A 18 -0.309 17.494 8.111 1.00 0.00 C ATOM 241 OE1 GLU A 18 0.754 16.909 7.994 1.00 0.00 O ATOM 242 OE2 GLU A 18 -0.891 17.760 9.151 1.00 0.00 O ATOM 0 H GLU A 18 -2.599 14.727 5.102 1.00 0.00 H new ATOM 0 HA GLU A 18 -2.997 16.287 7.543 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.830 15.873 6.179 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.494 16.934 4.953 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.279 18.497 6.189 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.815 18.612 7.023 1.00 0.00 H new ATOM 249 N TYR A 19 -4.727 16.988 4.998 1.00 0.00 N ATOM 250 CA TYR A 19 -5.766 17.872 4.384 1.00 0.00 C ATOM 251 C TYR A 19 -7.173 17.661 4.910 1.00 0.00 C ATOM 252 O TYR A 19 -7.931 18.605 4.998 1.00 0.00 O ATOM 253 CB TYR A 19 -5.750 17.634 2.865 1.00 0.00 C ATOM 254 CG TYR A 19 -5.018 18.791 2.202 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.715 19.070 2.548 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.646 19.557 1.246 1.00 0.00 C ATOM 257 CE1 TYR A 19 -3.039 20.101 1.949 1.00 0.00 C ATOM 258 CE2 TYR A 19 -4.974 20.587 0.644 1.00 0.00 C ATOM 259 CZ TYR A 19 -3.665 20.870 0.986 1.00 0.00 C ATOM 260 OH TYR A 19 -3.000 21.909 0.370 1.00 0.00 O ATOM 0 H TYR A 19 -4.694 16.050 4.599 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.508 18.897 4.651 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.255 16.691 2.635 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.768 17.561 2.482 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.221 18.471 3.298 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.669 19.346 0.971 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.018 20.312 2.229 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.472 21.184 -0.106 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.595 22.338 -0.280 1.00 0.00 H new ATOM 270 N ARG A 20 -7.471 16.428 5.220 1.00 0.00 N ATOM 271 CA ARG A 20 -8.814 16.032 5.752 1.00 0.00 C ATOM 272 C ARG A 20 -9.566 17.201 6.428 1.00 0.00 C ATOM 273 O ARG A 20 -10.603 17.599 5.942 1.00 0.00 O ATOM 274 CB ARG A 20 -8.633 14.850 6.757 1.00 0.00 C ATOM 275 CG ARG A 20 -9.415 13.622 6.251 1.00 0.00 C ATOM 276 CD ARG A 20 -9.334 12.489 7.285 1.00 0.00 C ATOM 277 NE ARG A 20 -7.911 12.056 7.422 1.00 0.00 N ATOM 278 CZ ARG A 20 -7.599 10.809 7.198 1.00 0.00 C ATOM 279 NH1 ARG A 20 -7.826 9.932 8.136 1.00 0.00 N ATOM 280 NH2 ARG A 20 -7.076 10.487 6.046 1.00 0.00 N ATOM 0 H ARG A 20 -6.818 15.650 5.124 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.428 15.724 4.905 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.576 14.604 6.860 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.990 15.140 7.745 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.456 13.891 6.074 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.006 13.287 5.298 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.718 12.829 8.247 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.955 11.649 6.973 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.191 12.728 7.688 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.239 10.227 9.021 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.591 8.951 7.985 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.918 11.205 5.339 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.826 9.517 5.853 1.00 0.00 H new ATOM 294 N PRO A 21 -9.032 17.744 7.500 1.00 0.00 N ATOM 295 CA PRO A 21 -9.758 18.696 8.393 1.00 0.00 C ATOM 296 C PRO A 21 -9.938 20.078 7.734 1.00 0.00 C ATOM 297 O PRO A 21 -10.865 20.808 8.030 1.00 0.00 O ATOM 298 CB PRO A 21 -8.895 18.743 9.661 1.00 0.00 C ATOM 299 CG PRO A 21 -7.946 17.521 9.526 1.00 0.00 C ATOM 300 CD PRO A 21 -7.654 17.515 8.030 1.00 0.00 C ATOM 0 HA PRO A 21 -10.778 18.379 8.611 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.335 19.676 9.727 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.506 18.674 10.561 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.039 17.640 10.119 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.421 16.596 9.853 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.958 18.301 7.737 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.228 16.570 7.692 1.00 0.00 H new ATOM 308 N LYS A 22 -9.023 20.373 6.850 1.00 0.00 N ATOM 309 CA LYS A 22 -9.004 21.664 6.096 1.00 0.00 C ATOM 310 C LYS A 22 -9.968 21.647 4.906 1.00 0.00 C ATOM 311 O LYS A 22 -10.502 22.676 4.537 1.00 0.00 O ATOM 312 CB LYS A 22 -7.566 21.912 5.596 1.00 0.00 C ATOM 313 CG LYS A 22 -6.599 22.185 6.782 1.00 0.00 C ATOM 314 CD LYS A 22 -5.997 23.621 6.753 1.00 0.00 C ATOM 315 CE LYS A 22 -7.056 24.718 7.044 1.00 0.00 C ATOM 316 NZ LYS A 22 -7.953 24.960 5.876 1.00 0.00 N ATOM 0 H LYS A 22 -8.256 19.746 6.609 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.328 22.462 6.764 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.219 21.046 5.032 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.557 22.761 4.913 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.133 22.039 7.721 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.789 21.456 6.759 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.196 23.690 7.489 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.549 23.804 5.776 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.655 24.423 7.905 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.551 25.646 7.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.270 25.951 5.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.435 24.767 4.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.780 24.332 5.937 1.00 0.00 H new ATOM 330 N ILE A 23 -10.188 20.485 4.342 1.00 0.00 N ATOM 331 CA ILE A 23 -11.109 20.412 3.171 1.00 0.00 C ATOM 332 C ILE A 23 -12.469 20.362 3.802 1.00 0.00 C ATOM 333 O ILE A 23 -13.371 21.052 3.402 1.00 0.00 O ATOM 334 CB ILE A 23 -10.894 19.135 2.350 1.00 0.00 C ATOM 335 CG1 ILE A 23 -9.424 19.076 1.892 1.00 0.00 C ATOM 336 CG2 ILE A 23 -11.808 19.231 1.096 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.192 17.752 1.185 1.00 0.00 C ATOM 0 H ILE A 23 -9.777 19.599 4.637 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.957 21.247 2.487 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.128 18.248 2.939 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.202 19.907 1.222 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.756 19.170 2.748 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.682 18.337 0.485 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -12.849 19.313 1.410 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.535 20.110 0.513 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.155 17.693 0.854 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.401 16.931 1.872 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.853 17.680 0.322 1.00 0.00 H new ATOM 349 N LYS A 24 -12.551 19.520 4.783 1.00 0.00 N ATOM 350 CA LYS A 24 -13.791 19.302 5.562 1.00 0.00 C ATOM 351 C LYS A 24 -14.317 20.651 6.076 1.00 0.00 C ATOM 352 O LYS A 24 -15.506 20.894 6.133 1.00 0.00 O ATOM 353 CB LYS A 24 -13.418 18.394 6.706 1.00 0.00 C ATOM 354 CG LYS A 24 -14.684 17.960 7.510 1.00 0.00 C ATOM 355 CD LYS A 24 -14.366 17.829 9.017 1.00 0.00 C ATOM 356 CE LYS A 24 -14.063 19.221 9.624 1.00 0.00 C ATOM 357 NZ LYS A 24 -13.938 19.113 11.105 1.00 0.00 N ATOM 0 H LYS A 24 -11.767 18.945 5.091 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.580 18.853 4.959 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.906 17.511 6.323 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.720 18.905 7.368 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.479 18.691 7.365 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.053 17.008 7.128 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -15.210 17.374 9.536 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -13.511 17.168 9.159 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -13.141 19.619 9.201 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -14.859 19.920 9.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.735 20.051 11.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -14.828 18.752 11.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.164 18.460 11.341 1.00 0.00 H new ATOM 371 N GLY A 25 -13.368 21.482 6.424 1.00 0.00 N ATOM 372 CA GLY A 25 -13.676 22.832 6.954 1.00 0.00 C ATOM 373 C GLY A 25 -14.220 23.778 5.885 1.00 0.00 C ATOM 374 O GLY A 25 -15.063 24.609 6.162 1.00 0.00 O ATOM 0 H GLY A 25 -12.372 21.271 6.359 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.405 22.743 7.759 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.773 23.262 7.387 1.00 0.00 H new ATOM 378 N GLU A 26 -13.713 23.612 4.695 1.00 0.00 N ATOM 379 CA GLU A 26 -14.135 24.462 3.542 1.00 0.00 C ATOM 380 C GLU A 26 -15.355 23.965 2.749 1.00 0.00 C ATOM 381 O GLU A 26 -16.228 24.743 2.416 1.00 0.00 O ATOM 382 CB GLU A 26 -12.926 24.576 2.609 1.00 0.00 C ATOM 383 CG GLU A 26 -11.740 25.198 3.380 1.00 0.00 C ATOM 384 CD GLU A 26 -11.985 26.700 3.617 1.00 0.00 C ATOM 385 OE1 GLU A 26 -12.036 27.412 2.625 1.00 0.00 O ATOM 386 OE2 GLU A 26 -12.108 27.054 4.780 1.00 0.00 O ATOM 0 H GLU A 26 -13.010 22.909 4.467 1.00 0.00 H new ATOM 0 HA GLU A 26 -14.460 25.417 3.954 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.651 23.592 2.230 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.176 25.192 1.745 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -11.611 24.689 4.335 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -10.817 25.058 2.817 1.00 0.00 H new ATOM 393 N HIS A 27 -15.373 22.690 2.471 1.00 0.00 N ATOM 394 CA HIS A 27 -16.468 22.043 1.698 1.00 0.00 C ATOM 395 C HIS A 27 -16.969 20.775 2.417 1.00 0.00 C ATOM 396 O HIS A 27 -16.645 19.677 2.015 1.00 0.00 O ATOM 397 CB HIS A 27 -15.910 21.704 0.293 1.00 0.00 C ATOM 398 CG HIS A 27 -15.102 22.897 -0.231 1.00 0.00 C ATOM 399 ND1 HIS A 27 -15.602 24.026 -0.606 1.00 0.00 N ATOM 400 CD2 HIS A 27 -13.735 23.047 -0.405 1.00 0.00 C ATOM 401 CE1 HIS A 27 -14.651 24.818 -0.985 1.00 0.00 C ATOM 402 NE2 HIS A 27 -13.473 24.251 -0.876 1.00 0.00 N ATOM 0 H HIS A 27 -14.639 22.044 2.763 1.00 0.00 H new ATOM 0 HA HIS A 27 -17.322 22.715 1.611 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -15.279 20.817 0.344 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -16.728 21.475 -0.390 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.995 22.291 -0.187 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -14.808 25.823 -1.347 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.562 24.650 -1.104 1.00 0.00 H new ATOM 410 N PRO A 28 -17.741 20.937 3.461 1.00 0.00 N ATOM 411 CA PRO A 28 -18.464 19.804 4.108 1.00 0.00 C ATOM 412 C PRO A 28 -19.727 19.431 3.292 1.00 0.00 C ATOM 413 O PRO A 28 -20.797 19.246 3.839 1.00 0.00 O ATOM 414 CB PRO A 28 -18.743 20.351 5.505 1.00 0.00 C ATOM 415 CG PRO A 28 -19.046 21.848 5.210 1.00 0.00 C ATOM 416 CD PRO A 28 -17.990 22.233 4.145 1.00 0.00 C ATOM 0 HA PRO A 28 -17.914 18.864 4.156 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -19.587 19.849 5.979 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -17.887 20.231 6.169 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -20.061 21.985 4.836 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -18.952 22.460 6.107 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -18.365 22.991 3.457 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -17.083 22.634 4.598 1.00 0.00 H new ATOM 424 N GLY A 29 -19.538 19.338 1.997 1.00 0.00 N ATOM 425 CA GLY A 29 -20.631 18.989 1.042 1.00 0.00 C ATOM 426 C GLY A 29 -20.199 17.942 -0.002 1.00 0.00 C ATOM 427 O GLY A 29 -21.033 17.456 -0.743 1.00 0.00 O ATOM 0 H GLY A 29 -18.635 19.496 1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -21.487 18.608 1.600 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.961 19.892 0.529 1.00 0.00 H new ATOM 431 N LEU A 30 -18.928 17.620 -0.041 1.00 0.00 N ATOM 432 CA LEU A 30 -18.402 16.623 -1.016 1.00 0.00 C ATOM 433 C LEU A 30 -18.351 15.162 -0.509 1.00 0.00 C ATOM 434 O LEU A 30 -18.662 14.878 0.631 1.00 0.00 O ATOM 435 CB LEU A 30 -16.986 17.090 -1.450 1.00 0.00 C ATOM 436 CG LEU A 30 -16.180 17.817 -0.352 1.00 0.00 C ATOM 437 CD1 LEU A 30 -16.188 17.059 1.012 1.00 0.00 C ATOM 438 CD2 LEU A 30 -14.746 18.071 -0.869 1.00 0.00 C ATOM 0 H LEU A 30 -18.221 18.018 0.577 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.104 16.593 -1.849 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.418 16.221 -1.783 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -17.085 17.754 -2.309 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.663 18.772 -0.145 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -15.605 17.619 1.743 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -17.214 16.958 1.366 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -15.751 16.069 0.881 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -14.168 18.584 -0.101 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -14.271 17.119 -1.106 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -14.787 18.689 -1.766 1.00 0.00 H new ATOM 450 N SER A 31 -17.949 14.296 -1.410 1.00 0.00 N ATOM 451 CA SER A 31 -17.822 12.825 -1.159 1.00 0.00 C ATOM 452 C SER A 31 -16.363 12.395 -1.214 1.00 0.00 C ATOM 453 O SER A 31 -15.492 13.182 -1.508 1.00 0.00 O ATOM 454 CB SER A 31 -18.604 12.069 -2.240 1.00 0.00 C ATOM 455 OG SER A 31 -18.646 10.721 -1.792 1.00 0.00 O ATOM 0 H SER A 31 -17.691 14.567 -2.359 1.00 0.00 H new ATOM 0 HA SER A 31 -18.218 12.600 -0.169 1.00 0.00 H new ATOM 0 HB2 SER A 31 -19.608 12.477 -2.358 1.00 0.00 H new ATOM 0 HB3 SER A 31 -18.112 12.147 -3.210 1.00 0.00 H new ATOM 0 HG SER A 31 -19.138 10.176 -2.441 1.00 0.00 H new ATOM 461 N ILE A 32 -16.130 11.141 -0.932 1.00 0.00 N ATOM 462 CA ILE A 32 -14.749 10.581 -0.957 1.00 0.00 C ATOM 463 C ILE A 32 -14.152 10.640 -2.370 1.00 0.00 C ATOM 464 O ILE A 32 -12.965 10.451 -2.545 1.00 0.00 O ATOM 465 CB ILE A 32 -14.863 9.119 -0.409 1.00 0.00 C ATOM 466 CG1 ILE A 32 -13.927 8.956 0.795 1.00 0.00 C ATOM 467 CG2 ILE A 32 -14.529 8.041 -1.483 1.00 0.00 C ATOM 468 CD1 ILE A 32 -14.333 9.927 1.940 1.00 0.00 C ATOM 0 H ILE A 32 -16.854 10.468 -0.680 1.00 0.00 H new ATOM 0 HA ILE A 32 -14.066 11.162 -0.338 1.00 0.00 H new ATOM 0 HB ILE A 32 -15.901 8.962 -0.115 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -13.963 7.927 1.154 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -12.899 9.152 0.492 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -14.625 7.048 -1.044 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -15.220 8.136 -2.321 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -13.508 8.184 -1.837 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -13.657 9.796 2.785 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -14.273 10.955 1.583 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -15.354 9.711 2.255 1.00 0.00 H new ATOM 480 N GLY A 33 -15.004 10.907 -3.321 1.00 0.00 N ATOM 481 CA GLY A 33 -14.547 10.991 -4.745 1.00 0.00 C ATOM 482 C GLY A 33 -14.379 12.448 -5.177 1.00 0.00 C ATOM 483 O GLY A 33 -13.915 12.721 -6.266 1.00 0.00 O ATOM 0 H GLY A 33 -16.000 11.072 -3.177 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.601 10.462 -4.860 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.270 10.496 -5.393 1.00 0.00 H new ATOM 487 N ASP A 34 -14.749 13.331 -4.291 1.00 0.00 N ATOM 488 CA ASP A 34 -14.664 14.795 -4.537 1.00 0.00 C ATOM 489 C ASP A 34 -13.492 15.314 -3.732 1.00 0.00 C ATOM 490 O ASP A 34 -12.702 16.080 -4.228 1.00 0.00 O ATOM 491 CB ASP A 34 -15.983 15.411 -4.094 1.00 0.00 C ATOM 492 CG ASP A 34 -17.134 14.991 -5.027 1.00 0.00 C ATOM 493 OD1 ASP A 34 -17.025 15.269 -6.210 1.00 0.00 O ATOM 494 OD2 ASP A 34 -18.068 14.410 -4.498 1.00 0.00 O ATOM 0 H ASP A 34 -15.120 13.086 -3.373 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.505 15.046 -5.586 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.207 15.102 -3.073 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.896 16.497 -4.086 1.00 0.00 H new ATOM 499 N VAL A 35 -13.414 14.886 -2.507 1.00 0.00 N ATOM 500 CA VAL A 35 -12.310 15.287 -1.582 1.00 0.00 C ATOM 501 C VAL A 35 -10.992 14.809 -2.209 1.00 0.00 C ATOM 502 O VAL A 35 -9.956 15.435 -2.096 1.00 0.00 O ATOM 503 CB VAL A 35 -12.544 14.589 -0.231 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.379 14.843 0.736 1.00 0.00 C ATOM 505 CG2 VAL A 35 -13.793 15.139 0.432 1.00 0.00 C ATOM 0 H VAL A 35 -14.094 14.251 -2.089 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.276 16.365 -1.427 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.639 13.523 -0.436 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.574 14.337 1.681 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.456 14.459 0.302 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.279 15.914 0.912 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -13.949 14.638 1.387 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.675 16.210 0.599 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.654 14.965 -0.213 1.00 0.00 H new ATOM 515 N ALA A 36 -11.133 13.694 -2.879 1.00 0.00 N ATOM 516 CA ALA A 36 -10.009 13.013 -3.561 1.00 0.00 C ATOM 517 C ALA A 36 -9.759 13.678 -4.890 1.00 0.00 C ATOM 518 O ALA A 36 -8.631 13.976 -5.221 1.00 0.00 O ATOM 519 CB ALA A 36 -10.403 11.561 -3.738 1.00 0.00 C ATOM 0 H ALA A 36 -12.027 13.213 -2.981 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.089 13.075 -2.981 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.598 11.024 -4.239 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.586 11.112 -2.762 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.309 11.501 -4.341 1.00 0.00 H new ATOM 525 N LYS A 37 -10.812 13.888 -5.627 1.00 0.00 N ATOM 526 CA LYS A 37 -10.629 14.551 -6.942 1.00 0.00 C ATOM 527 C LYS A 37 -10.170 16.015 -6.756 1.00 0.00 C ATOM 528 O LYS A 37 -9.510 16.573 -7.610 1.00 0.00 O ATOM 529 CB LYS A 37 -11.980 14.457 -7.679 1.00 0.00 C ATOM 530 CG LYS A 37 -12.058 15.478 -8.810 1.00 0.00 C ATOM 531 CD LYS A 37 -13.297 15.209 -9.679 1.00 0.00 C ATOM 532 CE LYS A 37 -13.519 16.417 -10.603 1.00 0.00 C ATOM 533 NZ LYS A 37 -14.634 16.139 -11.551 1.00 0.00 N ATOM 0 H LYS A 37 -11.770 13.636 -5.382 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.850 14.064 -7.528 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.110 13.452 -8.082 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.795 14.626 -6.975 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.105 16.486 -8.398 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.157 15.425 -9.421 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.156 14.303 -10.268 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.173 15.048 -9.050 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.749 17.302 -10.009 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.606 16.633 -11.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.776 16.962 -12.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.399 15.307 -12.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -15.507 15.954 -11.016 1.00 0.00 H new ATOM 547 N LYS A 38 -10.510 16.594 -5.635 1.00 0.00 N ATOM 548 CA LYS A 38 -10.142 18.005 -5.355 1.00 0.00 C ATOM 549 C LYS A 38 -8.696 18.076 -4.903 1.00 0.00 C ATOM 550 O LYS A 38 -7.876 18.667 -5.575 1.00 0.00 O ATOM 551 CB LYS A 38 -11.070 18.560 -4.243 1.00 0.00 C ATOM 552 CG LYS A 38 -11.075 20.105 -4.217 1.00 0.00 C ATOM 553 CD LYS A 38 -12.051 20.601 -5.311 1.00 0.00 C ATOM 554 CE LYS A 38 -12.153 22.133 -5.284 1.00 0.00 C ATOM 555 NZ LYS A 38 -13.212 22.585 -6.232 1.00 0.00 N ATOM 0 H LYS A 38 -11.037 16.137 -4.891 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.259 18.602 -6.259 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.085 18.196 -4.402 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.743 18.181 -3.275 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -11.385 20.468 -3.237 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.072 20.492 -4.398 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.707 20.270 -6.291 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -13.036 20.162 -5.154 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.386 22.474 -4.275 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.195 22.575 -5.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.277 23.623 -6.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -12.972 22.273 -7.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -14.126 22.175 -5.953 1.00 0.00 H new ATOM 569 N LEU A 39 -8.400 17.458 -3.790 1.00 0.00 N ATOM 570 CA LEU A 39 -7.003 17.513 -3.301 1.00 0.00 C ATOM 571 C LEU A 39 -6.096 16.669 -4.186 1.00 0.00 C ATOM 572 O LEU A 39 -4.903 16.859 -4.178 1.00 0.00 O ATOM 573 CB LEU A 39 -7.082 17.087 -1.809 1.00 0.00 C ATOM 574 CG LEU A 39 -6.860 15.622 -1.489 1.00 0.00 C ATOM 575 CD1 LEU A 39 -5.353 15.415 -1.284 1.00 0.00 C ATOM 576 CD2 LEU A 39 -7.582 15.256 -0.161 1.00 0.00 C ATOM 0 H LEU A 39 -9.054 16.929 -3.213 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.548 18.502 -3.357 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.346 17.668 -1.253 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.064 17.370 -1.430 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.246 15.001 -2.297 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.158 14.368 -1.051 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.821 15.690 -2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.009 16.040 -0.460 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.419 14.202 0.063 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.183 15.866 0.650 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.651 15.444 -0.264 1.00 0.00 H new ATOM 588 N GLY A 40 -6.653 15.768 -4.951 1.00 0.00 N ATOM 589 CA GLY A 40 -5.776 14.938 -5.836 1.00 0.00 C ATOM 590 C GLY A 40 -5.242 15.870 -6.913 1.00 0.00 C ATOM 591 O GLY A 40 -4.083 15.803 -7.277 1.00 0.00 O ATOM 0 H GLY A 40 -7.652 15.571 -5.004 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.959 14.495 -5.267 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.339 14.116 -6.279 1.00 0.00 H new ATOM 595 N GLU A 41 -6.097 16.732 -7.404 1.00 0.00 N ATOM 596 CA GLU A 41 -5.635 17.678 -8.449 1.00 0.00 C ATOM 597 C GLU A 41 -4.643 18.607 -7.757 1.00 0.00 C ATOM 598 O GLU A 41 -3.566 18.826 -8.275 1.00 0.00 O ATOM 599 CB GLU A 41 -6.810 18.481 -8.984 1.00 0.00 C ATOM 600 CG GLU A 41 -7.714 17.591 -9.868 1.00 0.00 C ATOM 601 CD GLU A 41 -6.950 17.148 -11.132 1.00 0.00 C ATOM 602 OE1 GLU A 41 -6.663 18.022 -11.933 1.00 0.00 O ATOM 603 OE2 GLU A 41 -6.694 15.957 -11.224 1.00 0.00 O ATOM 0 H GLU A 41 -7.076 16.817 -7.129 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.182 17.156 -9.292 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.389 18.887 -8.154 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.445 19.329 -9.564 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -8.038 16.716 -9.305 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -8.613 18.139 -10.151 1.00 0.00 H new ATOM 610 N MET A 42 -5.040 19.113 -6.607 1.00 0.00 N ATOM 611 CA MET A 42 -4.158 20.039 -5.828 1.00 0.00 C ATOM 612 C MET A 42 -2.757 19.463 -5.712 1.00 0.00 C ATOM 613 O MET A 42 -1.791 20.153 -5.934 1.00 0.00 O ATOM 614 CB MET A 42 -4.725 20.234 -4.446 1.00 0.00 C ATOM 615 CG MET A 42 -6.061 21.001 -4.547 1.00 0.00 C ATOM 616 SD MET A 42 -6.002 22.752 -5.007 1.00 0.00 S ATOM 617 CE MET A 42 -6.743 22.634 -6.655 1.00 0.00 C ATOM 0 H MET A 42 -5.944 18.920 -6.175 1.00 0.00 H new ATOM 0 HA MET A 42 -4.110 20.995 -6.349 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.882 19.268 -3.965 1.00 0.00 H new ATOM 0 HB3 MET A 42 -4.020 20.788 -3.826 1.00 0.00 H new ATOM 0 HG2 MET A 42 -6.688 20.485 -5.274 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.563 20.926 -3.583 1.00 0.00 H new ATOM 0 HE1 MET A 42 -6.792 23.626 -7.104 1.00 0.00 H new ATOM 0 HE2 MET A 42 -6.135 21.982 -7.282 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.749 22.223 -6.573 1.00 0.00 H new ATOM 627 N TRP A 43 -2.709 18.209 -5.348 1.00 0.00 N ATOM 628 CA TRP A 43 -1.439 17.456 -5.194 1.00 0.00 C ATOM 629 C TRP A 43 -0.569 17.633 -6.439 1.00 0.00 C ATOM 630 O TRP A 43 0.605 17.940 -6.347 1.00 0.00 O ATOM 631 CB TRP A 43 -1.796 15.995 -4.984 1.00 0.00 C ATOM 632 CG TRP A 43 -0.533 15.171 -5.067 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.264 14.335 -6.086 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.464 15.138 -4.170 1.00 0.00 C ATOM 635 NE1 TRP A 43 0.901 13.837 -5.740 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.434 14.251 -4.596 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.616 15.822 -2.971 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.564 14.045 -3.813 1.00 0.00 C ATOM 639 CZ3 TRP A 43 1.741 15.621 -2.186 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.720 14.727 -2.606 1.00 0.00 C ATOM 0 H TRP A 43 -3.541 17.655 -5.143 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.869 17.827 -4.342 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.273 15.858 -4.014 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.511 15.668 -5.739 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.856 14.126 -6.965 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.380 13.156 -6.329 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.147 16.515 -2.648 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.326 13.353 -4.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.856 16.155 -1.254 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.598 14.561 -2.000 1.00 0.00 H new ATOM 651 N ASN A 44 -1.205 17.435 -7.566 1.00 0.00 N ATOM 652 CA ASN A 44 -0.470 17.568 -8.862 1.00 0.00 C ATOM 653 C ASN A 44 0.038 19.000 -9.124 1.00 0.00 C ATOM 654 O ASN A 44 0.742 19.242 -10.085 1.00 0.00 O ATOM 655 CB ASN A 44 -1.399 17.108 -10.020 1.00 0.00 C ATOM 656 CG ASN A 44 -1.795 15.644 -9.772 1.00 0.00 C ATOM 657 OD1 ASN A 44 -0.957 14.799 -9.527 1.00 0.00 O ATOM 658 ND2 ASN A 44 -3.052 15.298 -9.830 1.00 0.00 N ATOM 0 H ASN A 44 -2.192 17.189 -7.646 1.00 0.00 H new ATOM 0 HA ASN A 44 0.415 16.934 -8.805 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.287 17.738 -10.067 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -0.888 17.206 -10.978 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -3.322 14.327 -9.670 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -3.765 15.998 -10.035 1.00 0.00 H new ATOM 665 N ASN A 45 -0.356 19.893 -8.250 1.00 0.00 N ATOM 666 CA ASN A 45 0.034 21.332 -8.318 1.00 0.00 C ATOM 667 C ASN A 45 0.154 21.922 -6.887 1.00 0.00 C ATOM 668 O ASN A 45 -0.202 23.064 -6.671 1.00 0.00 O ATOM 669 CB ASN A 45 -1.046 22.098 -9.148 1.00 0.00 C ATOM 670 CG ASN A 45 -2.427 22.042 -8.457 1.00 0.00 C ATOM 671 OD1 ASN A 45 -3.399 21.363 -8.998 1.00 0.00 O flip ATOM 672 ND2 ASN A 45 -2.643 22.619 -7.410 1.00 0.00 N flip ATOM 0 H ASN A 45 -0.959 19.670 -7.458 1.00 0.00 H new ATOM 0 HA ASN A 45 1.005 21.436 -8.802 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -0.742 23.137 -9.274 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.118 21.663 -10.145 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.902 23.158 -6.963 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.565 22.564 -6.978 1.00 0.00 H new ATOM 679 N THR A 46 0.661 21.158 -5.944 1.00 0.00 N ATOM 680 CA THR A 46 0.778 21.706 -4.548 1.00 0.00 C ATOM 681 C THR A 46 1.938 22.696 -4.577 1.00 0.00 C ATOM 682 O THR A 46 1.806 23.824 -4.142 1.00 0.00 O ATOM 683 CB THR A 46 1.018 20.508 -3.533 1.00 0.00 C ATOM 684 OG1 THR A 46 1.211 21.115 -2.259 1.00 0.00 O ATOM 685 CG2 THR A 46 2.301 19.677 -3.745 1.00 0.00 C ATOM 0 H THR A 46 0.992 20.202 -6.073 1.00 0.00 H new ATOM 0 HA THR A 46 -0.126 22.215 -4.214 1.00 0.00 H new ATOM 0 HB THR A 46 0.167 19.838 -3.656 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.364 20.420 -1.585 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.354 18.890 -2.992 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.284 19.228 -4.738 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.173 20.325 -3.654 1.00 0.00 H new ATOM 693 N ALA A 47 3.038 22.225 -5.089 1.00 0.00 N ATOM 694 CA ALA A 47 4.274 23.043 -5.216 1.00 0.00 C ATOM 695 C ALA A 47 5.231 22.291 -6.125 1.00 0.00 C ATOM 696 O ALA A 47 5.720 22.821 -7.103 1.00 0.00 O ATOM 697 CB ALA A 47 4.951 23.244 -3.860 1.00 0.00 C ATOM 0 H ALA A 47 3.134 21.271 -5.437 1.00 0.00 H new ATOM 0 HA ALA A 47 4.015 24.023 -5.617 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.851 23.846 -3.988 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.266 23.755 -3.184 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.220 22.275 -3.440 1.00 0.00 H new ATOM 703 N ALA A 48 5.431 21.060 -5.716 1.00 0.00 N ATOM 704 CA ALA A 48 6.319 20.032 -6.349 1.00 0.00 C ATOM 705 C ALA A 48 7.449 19.916 -5.315 1.00 0.00 C ATOM 706 O ALA A 48 7.969 18.850 -5.041 1.00 0.00 O ATOM 707 CB ALA A 48 6.926 20.483 -7.703 1.00 0.00 C ATOM 0 H ALA A 48 4.964 20.698 -4.885 1.00 0.00 H new ATOM 0 HA ALA A 48 5.775 19.115 -6.575 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.557 19.689 -8.102 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.123 20.697 -8.408 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.525 21.381 -7.552 1.00 0.00 H new ATOM 713 N ASP A 49 7.758 21.070 -4.770 1.00 0.00 N ATOM 714 CA ASP A 49 8.818 21.218 -3.742 1.00 0.00 C ATOM 715 C ASP A 49 8.181 20.980 -2.352 1.00 0.00 C ATOM 716 O ASP A 49 8.827 21.122 -1.334 1.00 0.00 O ATOM 717 CB ASP A 49 9.389 22.648 -3.920 1.00 0.00 C ATOM 718 CG ASP A 49 10.636 22.901 -3.050 1.00 0.00 C ATOM 719 OD1 ASP A 49 10.456 23.171 -1.875 1.00 0.00 O ATOM 720 OD2 ASP A 49 11.713 22.806 -3.617 1.00 0.00 O ATOM 0 H ASP A 49 7.294 21.946 -5.012 1.00 0.00 H new ATOM 0 HA ASP A 49 9.632 20.499 -3.839 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.644 22.806 -4.968 1.00 0.00 H new ATOM 0 HB3 ASP A 49 8.619 23.377 -3.666 1.00 0.00 H new ATOM 725 N ASP A 50 6.919 20.617 -2.359 1.00 0.00 N ATOM 726 CA ASP A 50 6.161 20.344 -1.095 1.00 0.00 C ATOM 727 C ASP A 50 5.609 18.922 -1.178 1.00 0.00 C ATOM 728 O ASP A 50 4.914 18.455 -0.295 1.00 0.00 O ATOM 729 CB ASP A 50 5.006 21.359 -0.951 1.00 0.00 C ATOM 730 CG ASP A 50 5.567 22.752 -0.576 1.00 0.00 C ATOM 731 OD1 ASP A 50 6.429 23.232 -1.295 1.00 0.00 O ATOM 732 OD2 ASP A 50 5.093 23.268 0.422 1.00 0.00 O ATOM 0 H ASP A 50 6.370 20.496 -3.210 1.00 0.00 H new ATOM 0 HA ASP A 50 6.812 20.443 -0.227 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.448 21.422 -1.885 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.308 21.021 -0.185 1.00 0.00 H new ATOM 737 N LYS A 51 5.959 18.277 -2.262 1.00 0.00 N ATOM 738 CA LYS A 51 5.522 16.881 -2.516 1.00 0.00 C ATOM 739 C LYS A 51 6.693 16.087 -1.991 1.00 0.00 C ATOM 740 O LYS A 51 6.500 15.254 -1.140 1.00 0.00 O ATOM 741 CB LYS A 51 5.366 16.592 -4.014 1.00 0.00 C ATOM 742 CG LYS A 51 4.314 17.523 -4.614 1.00 0.00 C ATOM 743 CD LYS A 51 4.145 17.245 -6.118 1.00 0.00 C ATOM 744 CE LYS A 51 3.440 15.921 -6.340 1.00 0.00 C ATOM 745 NZ LYS A 51 3.360 15.621 -7.796 1.00 0.00 N ATOM 0 H LYS A 51 6.544 18.675 -2.997 1.00 0.00 H new ATOM 0 HA LYS A 51 4.558 16.656 -2.060 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.320 16.731 -4.522 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.074 15.553 -4.165 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.362 17.383 -4.103 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.608 18.561 -4.461 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.573 18.050 -6.580 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.121 17.229 -6.602 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.977 15.124 -5.826 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.438 15.958 -5.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.875 14.712 -7.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.829 16.375 -8.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.320 15.567 -8.192 1.00 0.00 H new ATOM 759 N GLN A 52 7.855 16.376 -2.531 1.00 0.00 N ATOM 760 CA GLN A 52 9.136 15.705 -2.141 1.00 0.00 C ATOM 761 C GLN A 52 9.106 15.078 -0.725 1.00 0.00 C ATOM 762 O GLN A 52 9.295 13.888 -0.631 1.00 0.00 O ATOM 763 CB GLN A 52 10.278 16.763 -2.264 1.00 0.00 C ATOM 764 CG GLN A 52 11.528 16.152 -2.946 1.00 0.00 C ATOM 765 CD GLN A 52 11.258 15.732 -4.408 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.074 15.882 -4.945 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 12.142 15.251 -5.088 1.00 0.00 N flip ATOM 0 H GLN A 52 7.970 17.082 -3.259 1.00 0.00 H new ATOM 0 HA GLN A 52 9.303 14.863 -2.813 1.00 0.00 H new ATOM 0 HB2 GLN A 52 9.926 17.618 -2.841 1.00 0.00 H new ATOM 0 HB3 GLN A 52 10.544 17.134 -1.274 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.341 16.878 -2.924 1.00 0.00 H new ATOM 0 HG3 GLN A 52 11.860 15.284 -2.377 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.075 15.122 -4.696 1.00 0.00 H new ATOM 0 HE22 GLN A 52 11.952 14.976 -6.052 1.00 0.00 H new ATOM 776 N PRO A 53 8.871 15.836 0.331 1.00 0.00 N ATOM 777 CA PRO A 53 8.739 15.288 1.718 1.00 0.00 C ATOM 778 C PRO A 53 7.839 14.046 1.823 1.00 0.00 C ATOM 779 O PRO A 53 8.234 13.012 2.324 1.00 0.00 O ATOM 780 CB PRO A 53 8.216 16.479 2.541 1.00 0.00 C ATOM 781 CG PRO A 53 7.635 17.436 1.466 1.00 0.00 C ATOM 782 CD PRO A 53 8.664 17.312 0.341 1.00 0.00 C ATOM 0 HA PRO A 53 9.693 14.910 2.086 1.00 0.00 H new ATOM 0 HB2 PRO A 53 7.454 16.169 3.256 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.014 16.954 3.112 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.639 17.131 1.144 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.552 18.459 1.832 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.286 17.685 -0.611 1.00 0.00 H new ATOM 0 HD3 PRO A 53 9.582 17.859 0.556 1.00 0.00 H new ATOM 790 N TYR A 54 6.644 14.218 1.325 1.00 0.00 N ATOM 791 CA TYR A 54 5.613 13.137 1.334 1.00 0.00 C ATOM 792 C TYR A 54 6.036 12.031 0.368 1.00 0.00 C ATOM 793 O TYR A 54 6.053 10.861 0.697 1.00 0.00 O ATOM 794 CB TYR A 54 4.262 13.724 0.886 1.00 0.00 C ATOM 795 CG TYR A 54 3.739 14.779 1.875 1.00 0.00 C ATOM 796 CD1 TYR A 54 3.602 14.482 3.218 1.00 0.00 C ATOM 797 CD2 TYR A 54 3.410 16.046 1.440 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.148 15.438 4.103 1.00 0.00 C ATOM 799 CE2 TYR A 54 2.957 17.002 2.323 1.00 0.00 C ATOM 800 CZ TYR A 54 2.823 16.706 3.664 1.00 0.00 C ATOM 801 OH TYR A 54 2.373 17.661 4.552 1.00 0.00 O ATOM 0 H TYR A 54 6.330 15.090 0.899 1.00 0.00 H new ATOM 0 HA TYR A 54 5.516 12.725 2.338 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.371 14.174 -0.101 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.531 12.921 0.791 1.00 0.00 H new ATOM 0 HD1 TYR A 54 3.852 13.495 3.577 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.509 16.292 0.393 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.046 15.192 5.150 1.00 0.00 H new ATOM 0 HE2 TYR A 54 2.705 17.989 1.963 1.00 0.00 H new ATOM 0 HH TYR A 54 2.193 18.496 4.071 1.00 0.00 H new ATOM 811 N GLU A 55 6.358 12.465 -0.817 1.00 0.00 N ATOM 812 CA GLU A 55 6.803 11.541 -1.896 1.00 0.00 C ATOM 813 C GLU A 55 7.879 10.562 -1.407 1.00 0.00 C ATOM 814 O GLU A 55 7.702 9.366 -1.510 1.00 0.00 O ATOM 815 CB GLU A 55 7.318 12.415 -3.053 1.00 0.00 C ATOM 816 CG GLU A 55 6.526 12.087 -4.329 1.00 0.00 C ATOM 817 CD GLU A 55 7.025 12.975 -5.487 1.00 0.00 C ATOM 818 OE1 GLU A 55 8.191 12.832 -5.824 1.00 0.00 O ATOM 819 OE2 GLU A 55 6.212 13.748 -5.972 1.00 0.00 O ATOM 0 H GLU A 55 6.330 13.448 -1.090 1.00 0.00 H new ATOM 0 HA GLU A 55 5.971 10.919 -2.225 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.207 13.470 -2.804 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.381 12.235 -3.215 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.648 11.035 -4.585 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.462 12.253 -4.162 1.00 0.00 H new ATOM 826 N LYS A 56 8.960 11.094 -0.897 1.00 0.00 N ATOM 827 CA LYS A 56 10.087 10.262 -0.372 1.00 0.00 C ATOM 828 C LYS A 56 9.580 9.101 0.487 1.00 0.00 C ATOM 829 O LYS A 56 10.124 8.014 0.450 1.00 0.00 O ATOM 830 CB LYS A 56 11.027 11.142 0.475 1.00 0.00 C ATOM 831 CG LYS A 56 11.890 12.033 -0.445 1.00 0.00 C ATOM 832 CD LYS A 56 12.766 13.000 0.394 1.00 0.00 C ATOM 833 CE LYS A 56 13.711 12.237 1.358 1.00 0.00 C ATOM 834 NZ LYS A 56 14.568 11.279 0.603 1.00 0.00 N ATOM 0 H LYS A 56 9.113 12.100 -0.820 1.00 0.00 H new ATOM 0 HA LYS A 56 10.621 9.847 -1.227 1.00 0.00 H new ATOM 0 HB2 LYS A 56 10.443 11.764 1.153 1.00 0.00 H new ATOM 0 HB3 LYS A 56 11.669 10.513 1.092 1.00 0.00 H new ATOM 0 HG2 LYS A 56 12.527 11.408 -1.072 1.00 0.00 H new ATOM 0 HG3 LYS A 56 11.247 12.605 -1.114 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.358 13.626 -0.274 1.00 0.00 H new ATOM 0 HD3 LYS A 56 12.123 13.666 0.969 1.00 0.00 H new ATOM 0 HE2 LYS A 56 14.338 12.946 1.898 1.00 0.00 H new ATOM 0 HE3 LYS A 56 13.123 11.699 2.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 15.316 10.916 1.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 13.986 10.487 0.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 15.001 11.765 -0.208 1.00 0.00 H new ATOM 848 N LYS A 57 8.533 9.373 1.228 1.00 0.00 N ATOM 849 CA LYS A 57 7.957 8.317 2.114 1.00 0.00 C ATOM 850 C LYS A 57 7.281 7.294 1.213 1.00 0.00 C ATOM 851 O LYS A 57 7.620 6.130 1.262 1.00 0.00 O ATOM 852 CB LYS A 57 6.916 8.927 3.080 1.00 0.00 C ATOM 853 CG LYS A 57 7.609 9.946 4.006 1.00 0.00 C ATOM 854 CD LYS A 57 6.589 10.500 5.026 1.00 0.00 C ATOM 855 CE LYS A 57 7.308 11.438 6.016 1.00 0.00 C ATOM 856 NZ LYS A 57 7.881 12.623 5.314 1.00 0.00 N ATOM 0 H LYS A 57 8.056 10.274 1.257 1.00 0.00 H new ATOM 0 HA LYS A 57 8.742 7.857 2.714 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.122 9.415 2.515 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.449 8.140 3.672 1.00 0.00 H new ATOM 0 HG2 LYS A 57 8.439 9.471 4.529 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.028 10.761 3.417 1.00 0.00 H new ATOM 0 HD2 LYS A 57 5.797 11.040 4.507 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.115 9.679 5.565 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.607 11.769 6.782 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.103 10.894 6.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.919 12.571 5.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.556 12.632 4.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.567 13.493 5.789 1.00 0.00 H new ATOM 870 N ALA A 58 6.346 7.752 0.418 1.00 0.00 N ATOM 871 CA ALA A 58 5.621 6.830 -0.517 1.00 0.00 C ATOM 872 C ALA A 58 6.633 5.875 -1.171 1.00 0.00 C ATOM 873 O ALA A 58 6.460 4.672 -1.165 1.00 0.00 O ATOM 874 CB ALA A 58 4.908 7.646 -1.601 1.00 0.00 C ATOM 0 H ALA A 58 6.051 8.727 0.375 1.00 0.00 H new ATOM 0 HA ALA A 58 4.881 6.255 0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.383 6.972 -2.278 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.192 8.323 -1.135 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.642 8.225 -2.162 1.00 0.00 H new ATOM 880 N ALA A 59 7.667 6.478 -1.705 1.00 0.00 N ATOM 881 CA ALA A 59 8.759 5.719 -2.382 1.00 0.00 C ATOM 882 C ALA A 59 9.282 4.659 -1.401 1.00 0.00 C ATOM 883 O ALA A 59 9.130 3.483 -1.649 1.00 0.00 O ATOM 884 CB ALA A 59 9.887 6.702 -2.781 1.00 0.00 C ATOM 0 H ALA A 59 7.800 7.489 -1.698 1.00 0.00 H new ATOM 0 HA ALA A 59 8.394 5.229 -3.285 1.00 0.00 H new ATOM 0 HB1 ALA A 59 10.689 6.154 -3.276 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.489 7.456 -3.460 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.278 7.189 -1.888 1.00 0.00 H new ATOM 890 N LYS A 60 9.875 5.103 -0.319 1.00 0.00 N ATOM 891 CA LYS A 60 10.437 4.210 0.739 1.00 0.00 C ATOM 892 C LYS A 60 9.553 2.982 0.995 1.00 0.00 C ATOM 893 O LYS A 60 10.026 1.867 1.012 1.00 0.00 O ATOM 894 CB LYS A 60 10.608 5.084 2.009 1.00 0.00 C ATOM 895 CG LYS A 60 11.040 4.258 3.240 1.00 0.00 C ATOM 896 CD LYS A 60 11.371 5.248 4.381 1.00 0.00 C ATOM 897 CE LYS A 60 11.536 4.500 5.713 1.00 0.00 C ATOM 898 NZ LYS A 60 10.218 3.939 6.126 1.00 0.00 N ATOM 0 H LYS A 60 9.996 6.096 -0.120 1.00 0.00 H new ATOM 0 HA LYS A 60 11.396 3.799 0.423 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.350 5.858 1.816 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.668 5.591 2.227 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.243 3.579 3.543 1.00 0.00 H new ATOM 0 HG3 LYS A 60 11.909 3.644 3.003 1.00 0.00 H new ATOM 0 HD2 LYS A 60 12.287 5.790 4.146 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.576 5.989 4.469 1.00 0.00 H new ATOM 0 HE2 LYS A 60 12.268 3.700 5.606 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.913 5.177 6.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.213 3.784 7.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 9.462 4.607 5.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.058 3.034 5.639 1.00 0.00 H new ATOM 912 N LEU A 61 8.282 3.222 1.177 1.00 0.00 N ATOM 913 CA LEU A 61 7.339 2.091 1.435 1.00 0.00 C ATOM 914 C LEU A 61 7.253 1.184 0.208 1.00 0.00 C ATOM 915 O LEU A 61 7.505 0.001 0.325 1.00 0.00 O ATOM 916 CB LEU A 61 5.981 2.697 1.787 1.00 0.00 C ATOM 917 CG LEU A 61 6.183 3.692 2.965 1.00 0.00 C ATOM 918 CD1 LEU A 61 4.829 4.273 3.341 1.00 0.00 C ATOM 919 CD2 LEU A 61 6.882 3.016 4.183 1.00 0.00 C ATOM 0 H LEU A 61 7.855 4.148 1.159 1.00 0.00 H new ATOM 0 HA LEU A 61 7.687 1.471 2.261 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.559 3.211 0.923 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.277 1.914 2.067 1.00 0.00 H new ATOM 0 HG LEU A 61 6.848 4.496 2.650 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.951 4.974 4.167 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.405 4.794 2.482 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.159 3.468 3.644 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.004 3.746 4.984 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.271 2.186 4.538 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.860 2.643 3.880 1.00 0.00 H new ATOM 931 N LYS A 62 6.898 1.732 -0.930 1.00 0.00 N ATOM 932 CA LYS A 62 6.802 0.917 -2.190 1.00 0.00 C ATOM 933 C LYS A 62 8.055 0.011 -2.257 1.00 0.00 C ATOM 934 O LYS A 62 7.990 -1.169 -2.530 1.00 0.00 O ATOM 935 CB LYS A 62 6.748 1.887 -3.390 1.00 0.00 C ATOM 936 CG LYS A 62 6.440 1.117 -4.693 1.00 0.00 C ATOM 937 CD LYS A 62 6.394 2.128 -5.863 1.00 0.00 C ATOM 938 CE LYS A 62 5.910 1.435 -7.152 1.00 0.00 C ATOM 939 NZ LYS A 62 6.795 0.284 -7.503 1.00 0.00 N ATOM 0 H LYS A 62 6.668 2.719 -1.044 1.00 0.00 H new ATOM 0 HA LYS A 62 5.908 0.293 -2.209 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.983 2.645 -3.219 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.699 2.410 -3.486 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.204 0.361 -4.876 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.488 0.594 -4.607 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.727 2.953 -5.613 1.00 0.00 H new ATOM 0 HD3 LYS A 62 7.384 2.556 -6.022 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.886 1.085 -7.019 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.897 2.152 -7.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.567 -0.049 -8.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.789 0.588 -7.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.646 -0.489 -6.823 1.00 0.00 H new