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 38 LYS NZ :NH3+ 155:sc= -0.0751 (180deg=-0.486) USER MOD Set 1.2: A 42 MET CE :methyl 174:sc= -0.794 (180deg=-0.872) USER MOD Set 2.1: A 16 CYS SG : rot -40:sc= -3.79! USER MOD Set 2.2: A 17 SER OG : rot 86:sc= 0.359 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot -8:sc= 1.88 USER MOD Single : A 22 LYS NZ :NH3+ -171:sc=-0.00122 (180deg=-0.115) USER MOD Single : A 24 LYS NZ :NH3+ -162:sc=-0.00432 (180deg=-0.574) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.0994 F(o=-0.6,f=-0.099) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -163:sc=-0.00548 (180deg=-0.323) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.11 F(o=-1.4,f=-0.11) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.714 F(o=-1.6,f=-0.71) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -149:sc=-0.00245 (180deg=-1.32!) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.326 F(o=-4.3!,f=-0.33) USER MOD Single : A 54 TYR OH : rot -66:sc= 0.0805 USER MOD Single : A 56 LYS NZ :NH3+ -165:sc=-0.00139 (180deg=-0.192) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ -166:sc= -0.0366 (180deg=-0.26) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 8 0.077 0.550 -0.086 1.00 0.00 N ATOM 86 CA PRO A 8 0.155 1.752 0.804 1.00 0.00 C ATOM 87 C PRO A 8 -0.286 3.064 0.105 1.00 0.00 C ATOM 88 O PRO A 8 -0.689 3.031 -1.042 1.00 0.00 O ATOM 89 CB PRO A 8 1.625 1.758 1.260 1.00 0.00 C ATOM 90 CG PRO A 8 2.357 1.142 0.053 1.00 0.00 C ATOM 91 CD PRO A 8 1.440 -0.022 -0.316 1.00 0.00 C ATOM 0 HA PRO A 8 -0.538 1.699 1.643 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.978 2.766 1.476 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.770 1.169 2.165 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.463 1.853 -0.766 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.360 0.804 0.313 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.579 -0.335 -1.351 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.623 -0.896 0.309 1.00 0.00 H new ATOM 99 N PRO A 9 -0.207 4.170 0.821 1.00 0.00 N ATOM 100 CA PRO A 9 -0.157 5.562 0.275 1.00 0.00 C ATOM 101 C PRO A 9 0.364 5.819 -1.160 1.00 0.00 C ATOM 102 O PRO A 9 0.825 4.926 -1.844 1.00 0.00 O ATOM 103 CB PRO A 9 0.637 6.284 1.354 1.00 0.00 C ATOM 104 CG PRO A 9 -0.023 5.709 2.633 1.00 0.00 C ATOM 105 CD PRO A 9 -0.149 4.199 2.318 1.00 0.00 C ATOM 0 HA PRO A 9 -1.171 5.919 0.094 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.703 6.060 1.302 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.535 7.367 1.287 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.590 5.886 3.517 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.995 6.163 2.823 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.702 3.635 2.700 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.044 3.767 2.765 1.00 0.00 H new ATOM 113 N SER A 10 0.277 7.067 -1.557 1.00 0.00 N ATOM 114 CA SER A 10 0.727 7.498 -2.926 1.00 0.00 C ATOM 115 C SER A 10 1.918 8.484 -2.947 1.00 0.00 C ATOM 116 O SER A 10 2.910 8.234 -3.602 1.00 0.00 O ATOM 117 CB SER A 10 -0.471 8.153 -3.640 1.00 0.00 C ATOM 118 OG SER A 10 -1.469 7.143 -3.670 1.00 0.00 O ATOM 0 H SER A 10 -0.094 7.822 -0.980 1.00 0.00 H new ATOM 0 HA SER A 10 1.082 6.598 -3.428 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.817 9.036 -3.103 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.204 8.476 -4.646 1.00 0.00 H new ATOM 0 HG SER A 10 -2.272 7.489 -4.113 1.00 0.00 H new ATOM 124 N ALA A 11 1.748 9.555 -2.216 1.00 0.00 N ATOM 125 CA ALA A 11 2.723 10.689 -2.056 1.00 0.00 C ATOM 126 C ALA A 11 1.762 11.801 -1.614 1.00 0.00 C ATOM 127 O ALA A 11 1.960 12.547 -0.672 1.00 0.00 O ATOM 128 CB ALA A 11 3.353 11.085 -3.388 1.00 0.00 C ATOM 0 H ALA A 11 0.896 9.701 -1.675 1.00 0.00 H new ATOM 0 HA ALA A 11 3.555 10.467 -1.388 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.051 11.907 -3.230 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.886 10.231 -3.806 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.572 11.400 -4.080 1.00 0.00 H new ATOM 134 N PHE A 12 0.714 11.823 -2.394 1.00 0.00 N ATOM 135 CA PHE A 12 -0.430 12.736 -2.278 1.00 0.00 C ATOM 136 C PHE A 12 -0.958 12.426 -0.883 1.00 0.00 C ATOM 137 O PHE A 12 -1.287 13.324 -0.145 1.00 0.00 O ATOM 138 CB PHE A 12 -1.342 12.327 -3.471 1.00 0.00 C ATOM 139 CG PHE A 12 -2.859 12.640 -3.435 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.550 13.155 -2.350 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.573 12.335 -4.582 1.00 0.00 C ATOM 142 CE1 PHE A 12 -4.907 13.353 -2.407 1.00 0.00 C ATOM 143 CE2 PHE A 12 -4.936 12.540 -4.636 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.606 13.048 -3.546 1.00 0.00 C ATOM 0 H PHE A 12 0.614 11.175 -3.175 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.278 13.813 -2.347 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.936 12.799 -4.365 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.237 11.250 -3.604 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.013 13.404 -1.447 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.058 11.933 -5.442 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.427 13.752 -1.549 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.480 12.301 -5.538 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.674 13.205 -3.588 1.00 0.00 H new ATOM 154 N PHE A 13 -1.007 11.162 -0.546 1.00 0.00 N ATOM 155 CA PHE A 13 -1.519 10.763 0.794 1.00 0.00 C ATOM 156 C PHE A 13 -0.961 11.601 1.962 1.00 0.00 C ATOM 157 O PHE A 13 -1.725 12.099 2.762 1.00 0.00 O ATOM 158 CB PHE A 13 -1.188 9.297 1.055 1.00 0.00 C ATOM 159 CG PHE A 13 -2.092 8.849 2.214 1.00 0.00 C ATOM 160 CD1 PHE A 13 -3.416 8.534 1.968 1.00 0.00 C ATOM 161 CD2 PHE A 13 -1.611 8.774 3.507 1.00 0.00 C ATOM 162 CE1 PHE A 13 -4.251 8.154 2.995 1.00 0.00 C ATOM 163 CE2 PHE A 13 -2.444 8.391 4.538 1.00 0.00 C ATOM 164 CZ PHE A 13 -3.765 8.082 4.283 1.00 0.00 C ATOM 0 H PHE A 13 -0.713 10.390 -1.144 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.594 10.937 0.761 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.369 8.694 0.166 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.136 9.176 1.314 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.799 8.587 0.960 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.579 9.016 3.712 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.284 7.913 2.792 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.062 8.333 5.546 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.417 7.784 5.091 1.00 0.00 H new ATOM 174 N LEU A 14 0.339 11.746 2.035 1.00 0.00 N ATOM 175 CA LEU A 14 0.953 12.542 3.144 1.00 0.00 C ATOM 176 C LEU A 14 0.266 13.919 3.195 1.00 0.00 C ATOM 177 O LEU A 14 -0.294 14.345 4.188 1.00 0.00 O ATOM 178 CB LEU A 14 2.491 12.689 2.884 1.00 0.00 C ATOM 179 CG LEU A 14 3.340 11.339 2.786 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.972 10.246 3.826 1.00 0.00 C ATOM 181 CD2 LEU A 14 3.363 10.728 1.371 1.00 0.00 C ATOM 0 H LEU A 14 1.004 11.346 1.373 1.00 0.00 H new ATOM 0 HA LEU A 14 0.816 12.041 4.102 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.627 13.243 1.955 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.913 13.298 3.683 1.00 0.00 H new ATOM 0 HG LEU A 14 4.345 11.680 3.035 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.605 9.372 3.674 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.126 10.635 4.833 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.927 9.963 3.702 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.957 9.814 1.379 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.345 10.496 1.058 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.803 11.441 0.674 1.00 0.00 H new ATOM 193 N PHE A 15 0.342 14.567 2.072 1.00 0.00 N ATOM 194 CA PHE A 15 -0.253 15.915 1.871 1.00 0.00 C ATOM 195 C PHE A 15 -1.763 15.913 2.304 1.00 0.00 C ATOM 196 O PHE A 15 -2.213 16.696 3.125 1.00 0.00 O ATOM 197 CB PHE A 15 0.067 16.179 0.367 1.00 0.00 C ATOM 198 CG PHE A 15 -0.937 17.003 -0.433 1.00 0.00 C ATOM 199 CD1 PHE A 15 -0.870 18.386 -0.455 1.00 0.00 C ATOM 200 CD2 PHE A 15 -1.904 16.340 -1.170 1.00 0.00 C ATOM 201 CE1 PHE A 15 -1.766 19.093 -1.222 1.00 0.00 C ATOM 202 CE2 PHE A 15 -2.792 17.049 -1.927 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.723 18.418 -1.955 1.00 0.00 C ATOM 0 H PHE A 15 0.815 14.200 1.246 1.00 0.00 H new ATOM 0 HA PHE A 15 0.139 16.729 2.481 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.033 16.680 0.312 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.180 15.214 -0.127 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.121 18.905 0.125 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.956 15.262 -1.146 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.722 20.172 -1.251 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.547 16.533 -2.502 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.425 18.975 -2.557 1.00 0.00 H new ATOM 213 N CYS A 16 -2.510 15.004 1.732 1.00 0.00 N ATOM 214 CA CYS A 16 -3.973 14.854 2.024 1.00 0.00 C ATOM 215 C CYS A 16 -4.259 14.820 3.512 1.00 0.00 C ATOM 216 O CYS A 16 -5.046 15.605 4.006 1.00 0.00 O ATOM 217 CB CYS A 16 -4.539 13.538 1.409 1.00 0.00 C ATOM 218 SG CYS A 16 -4.270 11.942 2.215 1.00 0.00 S ATOM 0 H CYS A 16 -2.155 14.334 1.049 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.454 15.724 1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.617 13.669 1.312 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.135 13.458 0.400 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.057 11.889 2.679 1.00 0.00 H new ATOM 223 N SER A 17 -3.595 13.905 4.169 1.00 0.00 N ATOM 224 CA SER A 17 -3.768 13.740 5.631 1.00 0.00 C ATOM 225 C SER A 17 -3.680 15.079 6.345 1.00 0.00 C ATOM 226 O SER A 17 -4.594 15.476 7.045 1.00 0.00 O ATOM 227 CB SER A 17 -2.687 12.806 6.162 1.00 0.00 C ATOM 228 OG SER A 17 -2.913 11.577 5.485 1.00 0.00 O ATOM 0 H SER A 17 -2.932 13.258 3.742 1.00 0.00 H new ATOM 0 HA SER A 17 -4.755 13.316 5.819 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.690 13.195 5.955 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.764 12.684 7.242 1.00 0.00 H new ATOM 0 HG SER A 17 -2.451 11.590 4.621 1.00 0.00 H new ATOM 234 N GLU A 18 -2.555 15.706 6.109 1.00 0.00 N ATOM 235 CA GLU A 18 -2.225 17.033 6.693 1.00 0.00 C ATOM 236 C GLU A 18 -3.455 17.934 6.794 1.00 0.00 C ATOM 237 O GLU A 18 -3.695 18.518 7.836 1.00 0.00 O ATOM 238 CB GLU A 18 -1.163 17.701 5.814 1.00 0.00 C ATOM 239 CG GLU A 18 -0.626 18.970 6.508 1.00 0.00 C ATOM 240 CD GLU A 18 0.398 19.655 5.586 1.00 0.00 C ATOM 241 OE1 GLU A 18 1.424 19.035 5.347 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.098 20.760 5.170 1.00 0.00 O ATOM 0 H GLU A 18 -1.822 15.330 5.507 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.850 16.883 7.705 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.345 17.006 5.626 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.591 17.960 4.845 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.446 19.652 6.731 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.161 18.710 7.459 1.00 0.00 H new ATOM 249 N TYR A 19 -4.195 18.017 5.709 1.00 0.00 N ATOM 250 CA TYR A 19 -5.410 18.889 5.742 1.00 0.00 C ATOM 251 C TYR A 19 -6.657 18.334 5.038 1.00 0.00 C ATOM 252 O TYR A 19 -7.276 19.010 4.241 1.00 0.00 O ATOM 253 CB TYR A 19 -4.979 20.249 5.157 1.00 0.00 C ATOM 254 CG TYR A 19 -4.740 20.251 3.635 1.00 0.00 C ATOM 255 CD1 TYR A 19 -4.036 19.267 2.958 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.254 21.313 2.925 1.00 0.00 C ATOM 257 CE1 TYR A 19 -3.864 19.363 1.590 1.00 0.00 C ATOM 258 CE2 TYR A 19 -5.082 21.410 1.565 1.00 0.00 C ATOM 259 CZ TYR A 19 -4.386 20.437 0.889 1.00 0.00 C ATOM 260 OH TYR A 19 -4.227 20.549 -0.475 1.00 0.00 O ATOM 0 H TYR A 19 -4.016 17.534 4.829 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.746 18.964 6.776 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.745 20.989 5.391 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.064 20.569 5.655 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.623 18.428 3.498 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.802 22.084 3.446 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.318 18.594 1.064 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.494 22.251 1.027 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.612 19.854 -0.791 1.00 0.00 H new ATOM 270 N ARG A 20 -6.992 17.112 5.365 1.00 0.00 N ATOM 271 CA ARG A 20 -8.198 16.475 4.743 1.00 0.00 C ATOM 272 C ARG A 20 -9.419 16.868 5.605 1.00 0.00 C ATOM 273 O ARG A 20 -10.405 17.318 5.053 1.00 0.00 O ATOM 274 CB ARG A 20 -8.038 14.920 4.704 1.00 0.00 C ATOM 275 CG ARG A 20 -9.319 14.265 4.114 1.00 0.00 C ATOM 276 CD ARG A 20 -9.951 13.287 5.129 1.00 0.00 C ATOM 277 NE ARG A 20 -8.992 12.168 5.387 1.00 0.00 N ATOM 278 CZ ARG A 20 -9.309 10.939 5.073 1.00 0.00 C ATOM 279 NH1 ARG A 20 -10.424 10.428 5.517 1.00 0.00 N ATOM 280 NH2 ARG A 20 -8.489 10.258 4.321 1.00 0.00 N ATOM 0 H ARG A 20 -6.487 16.528 6.032 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.325 16.817 3.716 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.172 14.651 4.100 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.856 14.540 5.709 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.040 15.039 3.850 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.071 13.733 3.195 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.183 13.807 6.059 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.891 12.896 4.740 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.085 12.365 5.810 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.042 10.987 6.105 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.678 9.470 5.276 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.624 10.686 3.992 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.713 9.297 4.062 1.00 0.00 H new ATOM 294 N PRO A 21 -9.365 16.726 6.915 1.00 0.00 N ATOM 295 CA PRO A 21 -10.545 16.976 7.793 1.00 0.00 C ATOM 296 C PRO A 21 -10.943 18.463 7.766 1.00 0.00 C ATOM 297 O PRO A 21 -12.049 18.821 8.131 1.00 0.00 O ATOM 298 CB PRO A 21 -10.100 16.494 9.185 1.00 0.00 C ATOM 299 CG PRO A 21 -8.900 15.559 8.870 1.00 0.00 C ATOM 300 CD PRO A 21 -8.196 16.307 7.744 1.00 0.00 C ATOM 0 HA PRO A 21 -11.441 16.447 7.468 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.805 17.326 9.824 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -10.899 15.963 9.702 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.252 15.423 9.736 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -9.227 14.567 8.558 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.622 17.158 8.109 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.505 15.669 7.192 1.00 0.00 H new ATOM 308 N LYS A 22 -10.021 19.279 7.317 1.00 0.00 N ATOM 309 CA LYS A 22 -10.273 20.746 7.243 1.00 0.00 C ATOM 310 C LYS A 22 -10.946 21.144 5.938 1.00 0.00 C ATOM 311 O LYS A 22 -11.711 22.086 5.944 1.00 0.00 O ATOM 312 CB LYS A 22 -8.944 21.518 7.374 1.00 0.00 C ATOM 313 CG LYS A 22 -8.246 21.136 8.705 1.00 0.00 C ATOM 314 CD LYS A 22 -7.581 22.374 9.359 1.00 0.00 C ATOM 315 CE LYS A 22 -6.525 23.021 8.439 1.00 0.00 C ATOM 316 NZ LYS A 22 -5.430 22.055 8.140 1.00 0.00 N ATOM 0 H LYS A 22 -9.098 18.986 6.997 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.942 20.999 8.066 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.293 21.286 6.531 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.132 22.591 7.346 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.975 20.705 9.391 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.493 20.370 8.518 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.347 23.110 9.603 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.111 22.079 10.297 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.994 23.347 7.511 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.113 23.910 8.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.657 22.548 7.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.073 21.649 9.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.795 21.294 7.533 1.00 0.00 H new ATOM 330 N ILE A 23 -10.693 20.449 4.851 1.00 0.00 N ATOM 331 CA ILE A 23 -11.372 20.874 3.588 1.00 0.00 C ATOM 332 C ILE A 23 -12.772 20.289 3.668 1.00 0.00 C ATOM 333 O ILE A 23 -13.747 20.881 3.255 1.00 0.00 O ATOM 334 CB ILE A 23 -10.593 20.332 2.346 1.00 0.00 C ATOM 335 CG1 ILE A 23 -10.133 18.852 2.489 1.00 0.00 C ATOM 336 CG2 ILE A 23 -9.375 21.262 2.139 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.640 18.328 1.128 1.00 0.00 C ATOM 0 H ILE A 23 -10.074 19.641 4.784 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.405 21.958 3.479 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.262 20.335 1.485 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.335 18.779 3.228 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.958 18.238 2.849 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.799 20.921 1.279 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.721 22.281 1.963 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.746 21.241 3.029 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.319 17.292 1.232 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.450 18.386 0.401 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.802 18.935 0.786 1.00 0.00 H new ATOM 349 N LYS A 24 -12.795 19.117 4.230 1.00 0.00 N ATOM 350 CA LYS A 24 -14.019 18.317 4.449 1.00 0.00 C ATOM 351 C LYS A 24 -15.023 19.156 5.257 1.00 0.00 C ATOM 352 O LYS A 24 -16.213 19.142 5.008 1.00 0.00 O ATOM 353 CB LYS A 24 -13.569 17.089 5.212 1.00 0.00 C ATOM 354 CG LYS A 24 -14.765 16.146 5.520 1.00 0.00 C ATOM 355 CD LYS A 24 -14.438 15.247 6.743 1.00 0.00 C ATOM 356 CE LYS A 24 -13.249 14.307 6.470 1.00 0.00 C ATOM 357 NZ LYS A 24 -13.581 13.353 5.375 1.00 0.00 N ATOM 0 H LYS A 24 -11.951 18.655 4.568 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.515 18.027 3.523 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.820 16.552 4.631 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -13.092 17.392 6.144 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.660 16.735 5.721 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -14.981 15.525 4.651 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -14.212 15.876 7.604 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -15.316 14.655 7.002 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.370 14.892 6.197 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.997 13.757 7.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.921 12.550 5.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -14.554 13.007 5.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.500 13.836 4.457 1.00 0.00 H new ATOM 371 N GLY A 25 -14.456 19.859 6.208 1.00 0.00 N ATOM 372 CA GLY A 25 -15.240 20.730 7.119 1.00 0.00 C ATOM 373 C GLY A 25 -15.910 21.904 6.413 1.00 0.00 C ATOM 374 O GLY A 25 -17.090 22.142 6.579 1.00 0.00 O ATOM 0 H GLY A 25 -13.452 19.860 6.390 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -16.004 20.130 7.614 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -14.581 21.113 7.898 1.00 0.00 H new ATOM 378 N GLU A 26 -15.114 22.599 5.648 1.00 0.00 N ATOM 379 CA GLU A 26 -15.602 23.780 4.884 1.00 0.00 C ATOM 380 C GLU A 26 -16.575 23.383 3.775 1.00 0.00 C ATOM 381 O GLU A 26 -17.541 24.077 3.520 1.00 0.00 O ATOM 382 CB GLU A 26 -14.399 24.499 4.270 1.00 0.00 C ATOM 383 CG GLU A 26 -13.387 24.794 5.382 1.00 0.00 C ATOM 384 CD GLU A 26 -12.217 25.631 4.840 1.00 0.00 C ATOM 385 OE1 GLU A 26 -12.476 26.768 4.476 1.00 0.00 O ATOM 386 OE2 GLU A 26 -11.125 25.084 4.821 1.00 0.00 O ATOM 0 H GLU A 26 -14.124 22.392 5.518 1.00 0.00 H new ATOM 0 HA GLU A 26 -16.137 24.434 5.573 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.943 23.881 3.497 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -14.716 25.425 3.791 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -13.878 25.329 6.195 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -13.011 23.859 5.797 1.00 0.00 H new ATOM 393 N HIS A 27 -16.278 22.270 3.152 1.00 0.00 N ATOM 394 CA HIS A 27 -17.109 21.735 2.042 1.00 0.00 C ATOM 395 C HIS A 27 -17.695 20.351 2.380 1.00 0.00 C ATOM 396 O HIS A 27 -17.214 19.339 1.903 1.00 0.00 O ATOM 397 CB HIS A 27 -16.197 21.695 0.802 1.00 0.00 C ATOM 398 CG HIS A 27 -15.614 23.103 0.633 1.00 0.00 C ATOM 399 ND1 HIS A 27 -14.353 23.603 0.917 1.00 0.00 N flip ATOM 400 CD2 HIS A 27 -16.268 24.120 0.182 1.00 0.00 C flip ATOM 401 CE1 HIS A 27 -14.301 24.887 0.625 1.00 0.00 C flip ATOM 402 NE2 HIS A 27 -15.501 25.162 0.176 1.00 0.00 N flip ATOM 0 H HIS A 27 -15.466 21.696 3.379 1.00 0.00 H new ATOM 0 HA HIS A 27 -17.976 22.370 1.861 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -15.402 20.961 0.931 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -16.761 21.402 -0.083 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -17.298 24.104 -0.141 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.462 25.559 0.731 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -15.795 26.086 -0.140 1.00 0.00 H new ATOM 410 N PRO A 28 -18.728 20.346 3.198 1.00 0.00 N ATOM 411 CA PRO A 28 -19.570 19.140 3.460 1.00 0.00 C ATOM 412 C PRO A 28 -20.539 18.916 2.276 1.00 0.00 C ATOM 413 O PRO A 28 -21.717 18.665 2.446 1.00 0.00 O ATOM 414 CB PRO A 28 -20.251 19.484 4.785 1.00 0.00 C ATOM 415 CG PRO A 28 -20.519 21.001 4.607 1.00 0.00 C ATOM 416 CD PRO A 28 -19.202 21.518 3.980 1.00 0.00 C ATOM 0 HA PRO A 28 -19.030 18.197 3.539 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -21.171 18.919 4.933 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -19.610 19.278 5.642 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -21.375 21.186 3.957 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -20.731 21.488 5.559 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -19.370 22.387 3.344 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -18.481 21.815 4.741 1.00 0.00 H new ATOM 424 N GLY A 29 -19.962 19.029 1.107 1.00 0.00 N ATOM 425 CA GLY A 29 -20.658 18.861 -0.192 1.00 0.00 C ATOM 426 C GLY A 29 -19.852 17.871 -1.042 1.00 0.00 C ATOM 427 O GLY A 29 -20.362 17.313 -1.993 1.00 0.00 O ATOM 0 H GLY A 29 -18.971 19.245 1.004 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -21.671 18.491 -0.035 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.744 19.819 -0.704 1.00 0.00 H new ATOM 431 N LEU A 30 -18.610 17.689 -0.656 1.00 0.00 N ATOM 432 CA LEU A 30 -17.698 16.762 -1.375 1.00 0.00 C ATOM 433 C LEU A 30 -17.887 15.348 -0.796 1.00 0.00 C ATOM 434 O LEU A 30 -18.343 15.179 0.319 1.00 0.00 O ATOM 435 CB LEU A 30 -16.224 17.201 -1.152 1.00 0.00 C ATOM 436 CG LEU A 30 -15.965 18.699 -1.431 1.00 0.00 C ATOM 437 CD1 LEU A 30 -14.466 19.007 -1.202 1.00 0.00 C ATOM 438 CD2 LEU A 30 -16.355 19.118 -2.862 1.00 0.00 C ATOM 0 H LEU A 30 -18.188 18.158 0.146 1.00 0.00 H new ATOM 0 HA LEU A 30 -17.923 16.775 -2.441 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -15.942 16.980 -0.123 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.577 16.605 -1.795 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.592 19.269 -0.745 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -14.277 20.063 -1.397 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -14.201 18.776 -0.170 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -13.863 18.400 -1.877 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -16.151 20.180 -2.999 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -15.774 18.541 -3.581 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -17.417 18.930 -3.020 1.00 0.00 H new ATOM 450 N SER A 31 -17.521 14.386 -1.597 1.00 0.00 N ATOM 451 CA SER A 31 -17.613 12.945 -1.230 1.00 0.00 C ATOM 452 C SER A 31 -16.174 12.443 -1.239 1.00 0.00 C ATOM 453 O SER A 31 -15.270 13.200 -1.520 1.00 0.00 O ATOM 454 CB SER A 31 -18.417 12.178 -2.276 1.00 0.00 C ATOM 455 OG SER A 31 -19.641 12.891 -2.376 1.00 0.00 O ATOM 0 H SER A 31 -17.146 14.549 -2.531 1.00 0.00 H new ATOM 0 HA SER A 31 -18.105 12.806 -0.267 1.00 0.00 H new ATOM 0 HB2 SER A 31 -17.896 12.147 -3.233 1.00 0.00 H new ATOM 0 HB3 SER A 31 -18.583 11.145 -1.970 1.00 0.00 H new ATOM 0 HG SER A 31 -20.219 12.457 -3.037 1.00 0.00 H new ATOM 461 N ILE A 32 -15.976 11.191 -0.941 1.00 0.00 N ATOM 462 CA ILE A 32 -14.591 10.621 -0.935 1.00 0.00 C ATOM 463 C ILE A 32 -13.989 10.701 -2.364 1.00 0.00 C ATOM 464 O ILE A 32 -12.824 10.446 -2.575 1.00 0.00 O ATOM 465 CB ILE A 32 -14.743 9.169 -0.420 1.00 0.00 C ATOM 466 CG1 ILE A 32 -13.486 8.597 0.290 1.00 0.00 C ATOM 467 CG2 ILE A 32 -15.217 8.212 -1.551 1.00 0.00 C ATOM 468 CD1 ILE A 32 -12.193 8.560 -0.549 1.00 0.00 C ATOM 0 H ILE A 32 -16.714 10.530 -0.699 1.00 0.00 H new ATOM 0 HA ILE A 32 -13.902 11.170 -0.293 1.00 0.00 H new ATOM 0 HB ILE A 32 -15.513 9.227 0.349 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -13.298 9.190 1.185 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -13.710 7.583 0.621 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -15.313 7.201 -1.155 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -16.182 8.547 -1.930 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -14.488 8.217 -2.361 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -11.383 8.142 0.049 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -12.350 7.940 -1.432 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -11.931 9.572 -0.858 1.00 0.00 H new ATOM 480 N GLY A 33 -14.823 11.061 -3.302 1.00 0.00 N ATOM 481 CA GLY A 33 -14.376 11.179 -4.728 1.00 0.00 C ATOM 482 C GLY A 33 -14.231 12.637 -5.173 1.00 0.00 C ATOM 483 O GLY A 33 -13.790 12.897 -6.274 1.00 0.00 O ATOM 0 H GLY A 33 -15.806 11.282 -3.143 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.421 10.667 -4.851 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.094 10.674 -5.374 1.00 0.00 H new ATOM 487 N ASP A 34 -14.590 13.547 -4.308 1.00 0.00 N ATOM 488 CA ASP A 34 -14.500 15.002 -4.625 1.00 0.00 C ATOM 489 C ASP A 34 -13.394 15.549 -3.753 1.00 0.00 C ATOM 490 O ASP A 34 -12.546 16.282 -4.210 1.00 0.00 O ATOM 491 CB ASP A 34 -15.828 15.685 -4.291 1.00 0.00 C ATOM 492 CG ASP A 34 -16.985 15.106 -5.119 1.00 0.00 C ATOM 493 OD1 ASP A 34 -17.283 13.943 -4.902 1.00 0.00 O ATOM 494 OD2 ASP A 34 -17.508 15.860 -5.922 1.00 0.00 O ATOM 0 H ASP A 34 -14.949 13.339 -3.376 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.294 15.177 -5.681 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.043 15.564 -3.229 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.745 16.755 -4.479 1.00 0.00 H new ATOM 499 N VAL A 35 -13.436 15.166 -2.506 1.00 0.00 N ATOM 500 CA VAL A 35 -12.409 15.612 -1.525 1.00 0.00 C ATOM 501 C VAL A 35 -11.078 15.150 -2.101 1.00 0.00 C ATOM 502 O VAL A 35 -10.086 15.829 -1.976 1.00 0.00 O ATOM 503 CB VAL A 35 -12.670 14.929 -0.155 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.532 15.255 0.837 1.00 0.00 C ATOM 505 CG2 VAL A 35 -13.985 15.454 0.447 1.00 0.00 C ATOM 0 H VAL A 35 -14.153 14.551 -2.120 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.426 16.690 -1.365 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.724 13.853 -0.319 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.731 14.768 1.792 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.585 14.894 0.436 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.476 16.334 0.984 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -14.163 14.972 1.408 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.915 16.532 0.590 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.810 15.231 -0.230 1.00 0.00 H new ATOM 515 N ALA A 36 -11.159 14.001 -2.727 1.00 0.00 N ATOM 516 CA ALA A 36 -10.014 13.322 -3.377 1.00 0.00 C ATOM 517 C ALA A 36 -9.704 13.898 -4.749 1.00 0.00 C ATOM 518 O ALA A 36 -8.552 14.156 -5.031 1.00 0.00 O ATOM 519 CB ALA A 36 -10.362 11.852 -3.484 1.00 0.00 C ATOM 0 H ALA A 36 -12.033 13.483 -2.813 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.117 13.472 -2.777 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.540 11.317 -3.959 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.532 11.445 -2.487 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.265 11.735 -4.083 1.00 0.00 H new ATOM 525 N LYS A 37 -10.688 14.089 -5.588 1.00 0.00 N ATOM 526 CA LYS A 37 -10.360 14.663 -6.930 1.00 0.00 C ATOM 527 C LYS A 37 -10.070 16.172 -6.870 1.00 0.00 C ATOM 528 O LYS A 37 -9.555 16.731 -7.819 1.00 0.00 O ATOM 529 CB LYS A 37 -11.529 14.441 -7.901 1.00 0.00 C ATOM 530 CG LYS A 37 -11.631 12.961 -8.297 1.00 0.00 C ATOM 531 CD LYS A 37 -12.824 12.811 -9.265 1.00 0.00 C ATOM 532 CE LYS A 37 -12.967 11.346 -9.699 1.00 0.00 C ATOM 533 NZ LYS A 37 -11.767 10.926 -10.479 1.00 0.00 N ATOM 0 H LYS A 37 -11.672 13.882 -5.414 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.462 14.149 -7.274 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.461 14.763 -7.436 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.389 15.052 -8.792 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.709 12.629 -8.774 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.775 12.339 -7.414 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.741 13.146 -8.780 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.676 13.445 -10.139 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.083 10.708 -8.823 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.865 11.223 -10.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.983 10.056 -11.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.505 11.680 -11.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.975 10.749 -9.829 1.00 0.00 H new ATOM 547 N LYS A 38 -10.368 16.797 -5.756 1.00 0.00 N ATOM 548 CA LYS A 38 -10.137 18.263 -5.621 1.00 0.00 C ATOM 549 C LYS A 38 -8.723 18.377 -5.097 1.00 0.00 C ATOM 550 O LYS A 38 -7.857 18.997 -5.682 1.00 0.00 O ATOM 551 CB LYS A 38 -11.149 18.851 -4.603 1.00 0.00 C ATOM 552 CG LYS A 38 -11.196 20.379 -4.681 1.00 0.00 C ATOM 553 CD LYS A 38 -11.980 20.774 -5.947 1.00 0.00 C ATOM 554 CE LYS A 38 -11.993 22.295 -6.091 1.00 0.00 C ATOM 555 NZ LYS A 38 -10.604 22.792 -6.301 1.00 0.00 N ATOM 0 H LYS A 38 -10.764 16.347 -4.931 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.268 18.806 -6.557 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.141 18.445 -4.798 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.872 18.545 -3.594 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -11.676 20.790 -3.793 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.187 20.789 -4.716 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.523 20.320 -6.826 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -13.001 20.396 -5.887 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.624 22.585 -6.931 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.421 22.751 -5.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.633 23.702 -6.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.138 22.920 -5.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.070 22.101 -6.866 1.00 0.00 H new ATOM 569 N LEU A 39 -8.555 17.731 -3.983 1.00 0.00 N ATOM 570 CA LEU A 39 -7.254 17.694 -3.283 1.00 0.00 C ATOM 571 C LEU A 39 -6.201 17.114 -4.247 1.00 0.00 C ATOM 572 O LEU A 39 -5.126 17.651 -4.417 1.00 0.00 O ATOM 573 CB LEU A 39 -7.522 16.847 -2.054 1.00 0.00 C ATOM 574 CG LEU A 39 -6.275 16.441 -1.376 1.00 0.00 C ATOM 575 CD1 LEU A 39 -5.523 17.639 -0.765 1.00 0.00 C ATOM 576 CD2 LEU A 39 -6.631 15.490 -0.242 1.00 0.00 C ATOM 0 H LEU A 39 -9.296 17.209 -3.515 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.857 18.661 -2.976 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -8.147 17.407 -1.358 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.083 15.958 -2.342 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.630 15.974 -2.121 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.613 17.288 -0.278 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.263 18.346 -1.553 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -6.160 18.132 -0.031 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.721 15.179 0.271 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.291 15.996 0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.137 14.614 -0.647 1.00 0.00 H new ATOM 588 N GLY A 40 -6.568 16.016 -4.856 1.00 0.00 N ATOM 589 CA GLY A 40 -5.672 15.319 -5.825 1.00 0.00 C ATOM 590 C GLY A 40 -5.177 16.282 -6.885 1.00 0.00 C ATOM 591 O GLY A 40 -3.990 16.367 -7.129 1.00 0.00 O ATOM 0 H GLY A 40 -7.472 15.564 -4.718 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.823 14.885 -5.296 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.208 14.496 -6.297 1.00 0.00 H new ATOM 595 N GLU A 41 -6.089 16.995 -7.497 1.00 0.00 N ATOM 596 CA GLU A 41 -5.650 17.960 -8.548 1.00 0.00 C ATOM 597 C GLU A 41 -4.529 18.845 -8.007 1.00 0.00 C ATOM 598 O GLU A 41 -3.472 18.931 -8.597 1.00 0.00 O ATOM 599 CB GLU A 41 -6.821 18.828 -8.959 1.00 0.00 C ATOM 600 CG GLU A 41 -7.752 18.059 -9.921 1.00 0.00 C ATOM 601 CD GLU A 41 -7.014 17.755 -11.241 1.00 0.00 C ATOM 602 OE1 GLU A 41 -6.658 18.715 -11.907 1.00 0.00 O ATOM 603 OE2 GLU A 41 -6.846 16.577 -11.512 1.00 0.00 O ATOM 0 H GLU A 41 -7.093 16.953 -7.321 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.284 17.404 -9.412 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.378 19.139 -8.076 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.457 19.735 -9.443 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -8.081 17.129 -9.456 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -8.647 18.648 -10.123 1.00 0.00 H new ATOM 610 N MET A 42 -4.806 19.463 -6.886 1.00 0.00 N ATOM 611 CA MET A 42 -3.801 20.366 -6.238 1.00 0.00 C ATOM 612 C MET A 42 -2.458 19.682 -6.060 1.00 0.00 C ATOM 613 O MET A 42 -1.431 20.279 -6.312 1.00 0.00 O ATOM 614 CB MET A 42 -4.300 20.789 -4.899 1.00 0.00 C ATOM 615 CG MET A 42 -5.642 21.492 -5.093 1.00 0.00 C ATOM 616 SD MET A 42 -6.279 22.482 -3.718 1.00 0.00 S ATOM 617 CE MET A 42 -7.910 21.712 -3.613 1.00 0.00 C ATOM 0 H MET A 42 -5.692 19.381 -6.387 1.00 0.00 H new ATOM 0 HA MET A 42 -3.666 21.228 -6.891 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.414 19.925 -4.245 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.585 21.459 -4.421 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.557 22.142 -5.964 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.387 20.733 -5.333 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.443 22.105 -2.747 1.00 0.00 H new ATOM 0 HE2 MET A 42 -8.476 21.933 -4.518 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.797 20.633 -3.510 1.00 0.00 H new ATOM 627 N TRP A 43 -2.520 18.454 -5.604 1.00 0.00 N ATOM 628 CA TRP A 43 -1.290 17.639 -5.392 1.00 0.00 C ATOM 629 C TRP A 43 -0.505 17.648 -6.699 1.00 0.00 C ATOM 630 O TRP A 43 0.680 17.916 -6.717 1.00 0.00 O ATOM 631 CB TRP A 43 -1.681 16.192 -5.017 1.00 0.00 C ATOM 632 CG TRP A 43 -0.454 15.305 -5.188 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.285 14.437 -6.212 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.621 15.268 -4.385 1.00 0.00 C ATOM 635 NE1 TRP A 43 0.896 13.923 -5.959 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.532 14.352 -4.881 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.898 15.971 -3.224 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.731 14.131 -4.213 1.00 0.00 C ATOM 639 CZ3 TRP A 43 2.096 15.755 -2.554 1.00 0.00 C ATOM 640 CH2 TRP A 43 3.015 14.834 -3.046 1.00 0.00 C ATOM 0 H TRP A 43 -3.390 17.977 -5.366 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.687 18.050 -4.582 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.039 16.150 -3.988 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.494 15.842 -5.653 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.954 14.221 -7.032 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.308 13.219 -6.571 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.184 16.685 -2.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.441 13.415 -4.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.314 16.303 -1.649 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.945 14.665 -2.524 1.00 0.00 H new ATOM 651 N ASN A 44 -1.228 17.368 -7.755 1.00 0.00 N ATOM 652 CA ASN A 44 -0.597 17.334 -9.111 1.00 0.00 C ATOM 653 C ASN A 44 -0.035 18.708 -9.537 1.00 0.00 C ATOM 654 O ASN A 44 0.538 18.843 -10.602 1.00 0.00 O ATOM 655 CB ASN A 44 -1.652 16.833 -10.140 1.00 0.00 C ATOM 656 CG ASN A 44 -2.158 15.449 -9.697 1.00 0.00 C ATOM 657 OD1 ASN A 44 -3.440 15.250 -9.543 1.00 0.00 O flip ATOM 658 ND2 ASN A 44 -1.388 14.531 -9.487 1.00 0.00 N flip ATOM 0 H ASN A 44 -2.227 17.162 -7.737 1.00 0.00 H new ATOM 0 HA ASN A 44 0.253 16.652 -9.076 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.482 17.536 -10.202 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -1.210 16.773 -11.135 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -0.384 14.671 -9.603 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.746 13.622 -9.195 1.00 0.00 H new ATOM 665 N ASN A 45 -0.235 19.679 -8.672 1.00 0.00 N ATOM 666 CA ASN A 45 0.235 21.085 -8.888 1.00 0.00 C ATOM 667 C ASN A 45 0.819 21.678 -7.574 1.00 0.00 C ATOM 668 O ASN A 45 0.724 22.876 -7.372 1.00 0.00 O ATOM 669 CB ASN A 45 -0.949 21.967 -9.338 1.00 0.00 C ATOM 670 CG ASN A 45 -1.749 21.272 -10.435 1.00 0.00 C ATOM 671 OD1 ASN A 45 -2.968 20.918 -10.141 1.00 0.00 O flip ATOM 672 ND2 ASN A 45 -1.282 21.050 -11.535 1.00 0.00 N flip ATOM 0 H ASN A 45 -0.726 19.544 -7.788 1.00 0.00 H new ATOM 0 HA ASN A 45 1.010 21.069 -9.654 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.596 22.178 -8.487 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.578 22.925 -9.702 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.326 21.333 -11.750 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -1.846 20.580 -12.243 1.00 0.00 H new ATOM 679 N THR A 46 1.414 20.874 -6.716 1.00 0.00 N ATOM 680 CA THR A 46 1.972 21.451 -5.441 1.00 0.00 C ATOM 681 C THR A 46 3.256 22.225 -5.756 1.00 0.00 C ATOM 682 O THR A 46 3.482 23.296 -5.229 1.00 0.00 O ATOM 683 CB THR A 46 2.250 20.288 -4.427 1.00 0.00 C ATOM 684 OG1 THR A 46 2.721 20.935 -3.252 1.00 0.00 O ATOM 685 CG2 THR A 46 3.415 19.361 -4.812 1.00 0.00 C ATOM 0 H THR A 46 1.536 19.869 -6.837 1.00 0.00 H new ATOM 0 HA THR A 46 1.256 22.139 -4.991 1.00 0.00 H new ATOM 0 HB THR A 46 1.339 19.694 -4.356 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.917 20.264 -2.565 1.00 0.00 H new ATOM 0 HG21 THR A 46 3.532 18.588 -4.052 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.206 18.895 -5.775 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.334 19.942 -4.882 1.00 0.00 H new ATOM 693 N ALA A 47 4.033 21.628 -6.620 1.00 0.00 N ATOM 694 CA ALA A 47 5.336 22.191 -7.084 1.00 0.00 C ATOM 695 C ALA A 47 6.039 21.108 -7.896 1.00 0.00 C ATOM 696 O ALA A 47 6.451 21.355 -9.009 1.00 0.00 O ATOM 697 CB ALA A 47 6.266 22.567 -5.904 1.00 0.00 C ATOM 0 H ALA A 47 3.805 20.728 -7.043 1.00 0.00 H new ATOM 0 HA ALA A 47 5.134 23.093 -7.661 1.00 0.00 H new ATOM 0 HB1 ALA A 47 7.201 22.972 -6.292 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.778 23.316 -5.280 1.00 0.00 H new ATOM 0 HB3 ALA A 47 6.475 21.679 -5.308 1.00 0.00 H new ATOM 703 N ALA A 48 6.127 19.960 -7.262 1.00 0.00 N ATOM 704 CA ALA A 48 6.769 18.707 -7.783 1.00 0.00 C ATOM 705 C ALA A 48 8.062 18.652 -6.963 1.00 0.00 C ATOM 706 O ALA A 48 8.503 17.613 -6.509 1.00 0.00 O ATOM 707 CB ALA A 48 7.136 18.778 -9.294 1.00 0.00 C ATOM 0 H ALA A 48 5.745 19.837 -6.324 1.00 0.00 H new ATOM 0 HA ALA A 48 6.105 17.847 -7.693 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.596 17.839 -9.601 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.233 18.949 -9.880 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.837 19.596 -9.460 1.00 0.00 H new ATOM 713 N ASP A 49 8.611 19.831 -6.798 1.00 0.00 N ATOM 714 CA ASP A 49 9.871 20.046 -6.039 1.00 0.00 C ATOM 715 C ASP A 49 9.522 20.085 -4.534 1.00 0.00 C ATOM 716 O ASP A 49 10.392 20.179 -3.690 1.00 0.00 O ATOM 717 CB ASP A 49 10.500 21.390 -6.475 1.00 0.00 C ATOM 718 CG ASP A 49 10.559 21.496 -8.014 1.00 0.00 C ATOM 719 OD1 ASP A 49 9.501 21.703 -8.591 1.00 0.00 O ATOM 720 OD2 ASP A 49 11.657 21.362 -8.528 1.00 0.00 O ATOM 0 H ASP A 49 8.212 20.689 -7.179 1.00 0.00 H new ATOM 0 HA ASP A 49 10.584 19.245 -6.233 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.916 22.217 -6.071 1.00 0.00 H new ATOM 0 HB3 ASP A 49 11.505 21.477 -6.061 1.00 0.00 H new ATOM 725 N ASP A 50 8.238 20.008 -4.274 1.00 0.00 N ATOM 726 CA ASP A 50 7.677 20.022 -2.890 1.00 0.00 C ATOM 727 C ASP A 50 7.099 18.614 -2.644 1.00 0.00 C ATOM 728 O ASP A 50 6.770 18.261 -1.529 1.00 0.00 O ATOM 729 CB ASP A 50 6.579 21.107 -2.820 1.00 0.00 C ATOM 730 CG ASP A 50 5.993 21.223 -1.399 1.00 0.00 C ATOM 731 OD1 ASP A 50 5.160 20.391 -1.076 1.00 0.00 O ATOM 732 OD2 ASP A 50 6.419 22.141 -0.717 1.00 0.00 O ATOM 0 H ASP A 50 7.527 19.933 -5.001 1.00 0.00 H new ATOM 0 HA ASP A 50 8.424 20.254 -2.131 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.995 22.068 -3.123 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.783 20.867 -3.525 1.00 0.00 H new ATOM 737 N LYS A 51 7.004 17.839 -3.701 1.00 0.00 N ATOM 738 CA LYS A 51 6.464 16.456 -3.582 1.00 0.00 C ATOM 739 C LYS A 51 7.653 15.665 -3.111 1.00 0.00 C ATOM 740 O LYS A 51 7.534 14.991 -2.118 1.00 0.00 O ATOM 741 CB LYS A 51 6.029 15.862 -4.919 1.00 0.00 C ATOM 742 CG LYS A 51 4.807 16.585 -5.465 1.00 0.00 C ATOM 743 CD LYS A 51 4.395 15.880 -6.762 1.00 0.00 C ATOM 744 CE LYS A 51 3.169 16.559 -7.347 1.00 0.00 C ATOM 745 NZ LYS A 51 2.830 15.959 -8.666 1.00 0.00 N ATOM 0 H LYS A 51 7.281 18.112 -4.644 1.00 0.00 H new ATOM 0 HA LYS A 51 5.588 16.443 -2.934 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.847 15.932 -5.635 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.804 14.803 -4.794 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.993 16.562 -4.741 1.00 0.00 H new ATOM 0 HG3 LYS A 51 5.035 17.634 -5.655 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.215 15.909 -7.479 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.181 14.830 -6.564 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.326 16.455 -6.664 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.356 17.627 -7.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.395 16.682 -9.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.696 15.601 -9.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.162 15.174 -8.529 1.00 0.00 H new ATOM 759 N GLN A 52 8.743 15.760 -3.835 1.00 0.00 N ATOM 760 CA GLN A 52 10.012 15.043 -3.493 1.00 0.00 C ATOM 761 C GLN A 52 10.114 14.526 -2.037 1.00 0.00 C ATOM 762 O GLN A 52 10.266 13.336 -1.878 1.00 0.00 O ATOM 763 CB GLN A 52 11.186 16.015 -3.836 1.00 0.00 C ATOM 764 CG GLN A 52 11.887 15.621 -5.166 1.00 0.00 C ATOM 765 CD GLN A 52 10.967 15.766 -6.398 1.00 0.00 C ATOM 766 OE1 GLN A 52 9.792 15.197 -6.432 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 11.325 16.410 -7.365 1.00 0.00 N flip ATOM 0 H GLN A 52 8.806 16.327 -4.681 1.00 0.00 H new ATOM 0 HA GLN A 52 10.048 14.126 -4.081 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.805 17.033 -3.913 1.00 0.00 H new ATOM 0 HB3 GLN A 52 11.914 16.008 -3.025 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.770 16.245 -5.303 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.233 14.590 -5.097 1.00 0.00 H new ATOM 0 HE21 GLN A 52 12.238 16.865 -7.365 1.00 0.00 H new ATOM 0 HE22 GLN A 52 10.712 16.495 -8.176 1.00 0.00 H new ATOM 776 N PRO A 53 10.030 15.361 -1.023 1.00 0.00 N ATOM 777 CA PRO A 53 9.957 14.904 0.402 1.00 0.00 C ATOM 778 C PRO A 53 8.879 13.832 0.664 1.00 0.00 C ATOM 779 O PRO A 53 9.159 12.764 1.173 1.00 0.00 O ATOM 780 CB PRO A 53 9.725 16.202 1.195 1.00 0.00 C ATOM 781 CG PRO A 53 9.128 17.162 0.140 1.00 0.00 C ATOM 782 CD PRO A 53 9.967 16.845 -1.105 1.00 0.00 C ATOM 0 HA PRO A 53 10.868 14.388 0.704 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.042 16.047 2.030 1.00 0.00 H new ATOM 0 HB3 PRO A 53 10.654 16.590 1.612 1.00 0.00 H new ATOM 0 HG2 PRO A 53 8.067 16.974 -0.026 1.00 0.00 H new ATOM 0 HG3 PRO A 53 9.224 18.206 0.440 1.00 0.00 H new ATOM 0 HD2 PRO A 53 9.491 17.189 -2.023 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.955 17.304 -1.066 1.00 0.00 H new ATOM 790 N TYR A 54 7.673 14.169 0.284 1.00 0.00 N ATOM 791 CA TYR A 54 6.498 13.256 0.465 1.00 0.00 C ATOM 792 C TYR A 54 6.675 12.009 -0.403 1.00 0.00 C ATOM 793 O TYR A 54 6.562 10.887 0.044 1.00 0.00 O ATOM 794 CB TYR A 54 5.204 13.987 0.045 1.00 0.00 C ATOM 795 CG TYR A 54 4.826 15.132 1.004 1.00 0.00 C ATOM 796 CD1 TYR A 54 4.699 14.916 2.365 1.00 0.00 C ATOM 797 CD2 TYR A 54 4.594 16.400 0.508 1.00 0.00 C ATOM 798 CE1 TYR A 54 4.347 15.948 3.209 1.00 0.00 C ATOM 799 CE2 TYR A 54 4.241 17.433 1.351 1.00 0.00 C ATOM 800 CZ TYR A 54 4.115 17.215 2.710 1.00 0.00 C ATOM 801 OH TYR A 54 3.760 18.244 3.558 1.00 0.00 O ATOM 0 H TYR A 54 7.446 15.061 -0.155 1.00 0.00 H new ATOM 0 HA TYR A 54 6.431 12.964 1.513 1.00 0.00 H new ATOM 0 HB2 TYR A 54 5.329 14.388 -0.961 1.00 0.00 H new ATOM 0 HB3 TYR A 54 4.385 13.270 0.002 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.877 13.931 2.770 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.690 16.585 -0.552 1.00 0.00 H new ATOM 0 HE1 TYR A 54 4.252 15.764 4.269 1.00 0.00 H new ATOM 0 HE2 TYR A 54 4.062 18.418 0.947 1.00 0.00 H new ATOM 0 HH TYR A 54 2.879 18.059 3.946 1.00 0.00 H new ATOM 811 N GLU A 55 6.945 12.275 -1.650 1.00 0.00 N ATOM 812 CA GLU A 55 7.156 11.209 -2.670 1.00 0.00 C ATOM 813 C GLU A 55 8.198 10.180 -2.206 1.00 0.00 C ATOM 814 O GLU A 55 7.922 8.999 -2.125 1.00 0.00 O ATOM 815 CB GLU A 55 7.584 11.928 -3.966 1.00 0.00 C ATOM 816 CG GLU A 55 6.549 11.676 -5.077 1.00 0.00 C ATOM 817 CD GLU A 55 6.975 12.395 -6.374 1.00 0.00 C ATOM 818 OE1 GLU A 55 8.076 12.113 -6.824 1.00 0.00 O ATOM 819 OE2 GLU A 55 6.178 13.187 -6.848 1.00 0.00 O ATOM 0 H GLU A 55 7.031 13.223 -2.017 1.00 0.00 H new ATOM 0 HA GLU A 55 6.244 10.636 -2.834 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.679 12.998 -3.783 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.564 11.570 -4.283 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.454 10.606 -5.260 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.569 12.033 -4.759 1.00 0.00 H new ATOM 826 N LYS A 56 9.372 10.674 -1.917 1.00 0.00 N ATOM 827 CA LYS A 56 10.512 9.838 -1.446 1.00 0.00 C ATOM 828 C LYS A 56 10.081 8.928 -0.286 1.00 0.00 C ATOM 829 O LYS A 56 10.598 7.839 -0.125 1.00 0.00 O ATOM 830 CB LYS A 56 11.641 10.813 -1.037 1.00 0.00 C ATOM 831 CG LYS A 56 12.894 10.064 -0.533 1.00 0.00 C ATOM 832 CD LYS A 56 14.082 11.059 -0.509 1.00 0.00 C ATOM 833 CE LYS A 56 15.344 10.370 0.035 1.00 0.00 C ATOM 834 NZ LYS A 56 15.173 10.045 1.478 1.00 0.00 N ATOM 0 H LYS A 56 9.594 11.667 -1.992 1.00 0.00 H new ATOM 0 HA LYS A 56 10.864 9.169 -2.231 1.00 0.00 H new ATOM 0 HB2 LYS A 56 11.909 11.436 -1.890 1.00 0.00 H new ATOM 0 HB3 LYS A 56 11.279 11.481 -0.256 1.00 0.00 H new ATOM 0 HG2 LYS A 56 12.718 9.659 0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 56 13.119 9.220 -1.185 1.00 0.00 H new ATOM 0 HD2 LYS A 56 14.270 11.436 -1.514 1.00 0.00 H new ATOM 0 HD3 LYS A 56 13.832 11.919 0.112 1.00 0.00 H new ATOM 0 HE2 LYS A 56 15.541 9.459 -0.529 1.00 0.00 H new ATOM 0 HE3 LYS A 56 16.208 11.021 -0.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 16.099 9.819 1.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 14.761 10.862 1.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 14.540 9.226 1.577 1.00 0.00 H new ATOM 848 N LYS A 57 9.127 9.395 0.485 1.00 0.00 N ATOM 849 CA LYS A 57 8.649 8.579 1.642 1.00 0.00 C ATOM 850 C LYS A 57 7.761 7.479 1.055 1.00 0.00 C ATOM 851 O LYS A 57 7.991 6.311 1.297 1.00 0.00 O ATOM 852 CB LYS A 57 7.835 9.463 2.607 1.00 0.00 C ATOM 853 CG LYS A 57 7.729 8.723 3.957 1.00 0.00 C ATOM 854 CD LYS A 57 6.834 9.515 4.924 1.00 0.00 C ATOM 855 CE LYS A 57 6.879 8.832 6.303 1.00 0.00 C ATOM 856 NZ LYS A 57 5.949 9.518 7.242 1.00 0.00 N ATOM 0 H LYS A 57 8.664 10.296 0.364 1.00 0.00 H new ATOM 0 HA LYS A 57 9.482 8.155 2.203 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.321 10.430 2.740 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.843 9.658 2.200 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.318 7.726 3.803 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.721 8.595 4.390 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.179 10.546 5.001 1.00 0.00 H new ATOM 0 HD3 LYS A 57 5.810 9.548 4.551 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.603 7.782 6.207 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.894 8.860 6.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 5.986 9.051 8.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.231 10.514 7.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 4.980 9.469 6.868 1.00 0.00 H new ATOM 870 N ALA A 58 6.762 7.886 0.307 1.00 0.00 N ATOM 871 CA ALA A 58 5.819 6.911 -0.340 1.00 0.00 C ATOM 872 C ALA A 58 6.637 5.740 -0.910 1.00 0.00 C ATOM 873 O ALA A 58 6.356 4.587 -0.654 1.00 0.00 O ATOM 874 CB ALA A 58 5.051 7.619 -1.464 1.00 0.00 C ATOM 0 H ALA A 58 6.556 8.866 0.114 1.00 0.00 H new ATOM 0 HA ALA A 58 5.104 6.532 0.390 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.366 6.915 -1.936 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.485 8.453 -1.049 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.756 7.993 -2.207 1.00 0.00 H new ATOM 880 N ALA A 59 7.641 6.104 -1.679 1.00 0.00 N ATOM 881 CA ALA A 59 8.557 5.102 -2.314 1.00 0.00 C ATOM 882 C ALA A 59 9.011 4.091 -1.246 1.00 0.00 C ATOM 883 O ALA A 59 8.711 2.922 -1.357 1.00 0.00 O ATOM 884 CB ALA A 59 9.775 5.830 -2.905 1.00 0.00 C ATOM 0 H ALA A 59 7.866 7.075 -1.896 1.00 0.00 H new ATOM 0 HA ALA A 59 8.038 4.573 -3.113 1.00 0.00 H new ATOM 0 HB1 ALA A 59 10.444 5.104 -3.368 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.442 6.546 -3.656 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.305 6.356 -2.111 1.00 0.00 H new ATOM 890 N LYS A 60 9.720 4.575 -0.253 1.00 0.00 N ATOM 891 CA LYS A 60 10.241 3.743 0.881 1.00 0.00 C ATOM 892 C LYS A 60 9.209 2.688 1.302 1.00 0.00 C ATOM 893 O LYS A 60 9.512 1.520 1.422 1.00 0.00 O ATOM 894 CB LYS A 60 10.557 4.675 2.066 1.00 0.00 C ATOM 895 CG LYS A 60 11.293 3.899 3.185 1.00 0.00 C ATOM 896 CD LYS A 60 11.491 4.795 4.434 1.00 0.00 C ATOM 897 CE LYS A 60 12.279 6.078 4.095 1.00 0.00 C ATOM 898 NZ LYS A 60 12.574 6.829 5.349 1.00 0.00 N ATOM 0 H LYS A 60 9.970 5.561 -0.180 1.00 0.00 H new ATOM 0 HA LYS A 60 11.143 3.220 0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.173 5.508 1.727 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.633 5.101 2.458 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.721 3.011 3.455 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.261 3.556 2.820 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.519 5.063 4.848 1.00 0.00 H new ATOM 0 HD3 LYS A 60 12.021 4.235 5.204 1.00 0.00 H new ATOM 0 HE2 LYS A 60 13.208 5.822 3.585 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.702 6.702 3.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 13.105 7.693 5.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 11.682 7.085 5.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 13.141 6.233 5.985 1.00 0.00 H new ATOM 912 N LEU A 61 8.003 3.146 1.512 1.00 0.00 N ATOM 913 CA LEU A 61 6.903 2.218 1.929 1.00 0.00 C ATOM 914 C LEU A 61 6.621 1.180 0.841 1.00 0.00 C ATOM 915 O LEU A 61 6.648 -0.001 1.124 1.00 0.00 O ATOM 916 CB LEU A 61 5.665 3.069 2.231 1.00 0.00 C ATOM 917 CG LEU A 61 6.070 4.218 3.209 1.00 0.00 C ATOM 918 CD1 LEU A 61 4.820 4.983 3.632 1.00 0.00 C ATOM 919 CD2 LEU A 61 6.840 3.681 4.449 1.00 0.00 C ATOM 0 H LEU A 61 7.729 4.124 1.413 1.00 0.00 H new ATOM 0 HA LEU A 61 7.193 1.660 2.819 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.258 3.484 1.309 1.00 0.00 H new ATOM 0 HB3 LEU A 61 4.883 2.453 2.675 1.00 0.00 H new ATOM 0 HG LEU A 61 6.749 4.892 2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.098 5.786 4.315 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.337 5.407 2.751 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.130 4.304 4.133 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.102 4.513 5.103 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.209 2.978 4.992 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.749 3.176 4.122 1.00 0.00 H new ATOM 931 N LYS A 62 6.353 1.629 -0.365 1.00 0.00 N ATOM 932 CA LYS A 62 6.077 0.683 -1.508 1.00 0.00 C ATOM 933 C LYS A 62 7.157 -0.410 -1.444 1.00 0.00 C ATOM 934 O LYS A 62 6.889 -1.592 -1.449 1.00 0.00 O ATOM 935 CB LYS A 62 6.182 1.440 -2.844 1.00 0.00 C ATOM 936 CG LYS A 62 5.977 0.471 -4.052 1.00 0.00 C ATOM 937 CD LYS A 62 7.092 0.683 -5.112 1.00 0.00 C ATOM 938 CE LYS A 62 7.058 2.117 -5.685 1.00 0.00 C ATOM 939 NZ LYS A 62 5.739 2.388 -6.326 1.00 0.00 N ATOM 0 H LYS A 62 6.312 2.618 -0.612 1.00 0.00 H new ATOM 0 HA LYS A 62 5.077 0.255 -1.436 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.434 2.232 -2.877 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.158 1.920 -2.919 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.989 -0.562 -3.704 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.000 0.644 -4.503 1.00 0.00 H new ATOM 0 HD2 LYS A 62 8.066 0.492 -4.661 1.00 0.00 H new ATOM 0 HD3 LYS A 62 6.969 -0.037 -5.921 1.00 0.00 H new ATOM 0 HE2 LYS A 62 7.238 2.839 -4.888 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.857 2.243 -6.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.805 3.248 -6.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.474 1.583 -6.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.016 2.522 -5.590 1.00 0.00 H new