USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 474 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 61 GLN : amide:sc= -0.971 K(o=-12,f=-11) USER MOD Set 1.2: A 64 HIS : no HD1:sc= -11.3! C(o=-12!,f=-14!) USER MOD Set 2.1: A 27 ASN : amide:sc= -5.56 K(o=-5.6,f=-3) USER MOD Set 2.2: A 38 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.0654) USER MOD Set 3.1: A 13 MET CE :methyl 154:sc= -3.53! (180deg=-2.42) USER MOD Set 3.2: A 17 ASN : amide:sc= -3.9 K(o=-7.4,f=-3.4) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0889 USER MOD Single : A 10 THR OG1 : rot 180:sc= -1.08 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc=-0.00243 USER MOD Single : A 24 LYS NZ :NH3+ 150:sc= -0.427 (180deg=-1.92!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -1.32 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -178:sc= -5.23! (180deg=-5.53!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 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 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 -4.895 -6.199 14.652 1.00 0.00 N ATOM 108 CA ALA A 8 -5.363 -5.359 13.574 1.00 0.00 C ATOM 109 C ALA A 8 -4.257 -4.829 12.673 1.00 0.00 C ATOM 110 O ALA A 8 -3.076 -5.138 12.838 1.00 0.00 O ATOM 111 CB ALA A 8 -6.172 -4.228 14.155 1.00 0.00 C ATOM 0 HA ALA A 8 -5.981 -5.980 12.926 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.531 -3.587 13.350 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.023 -4.633 14.703 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.548 -3.645 14.833 1.00 0.00 H new ATOM 117 N THR A 9 -4.692 -4.048 11.694 1.00 0.00 N ATOM 118 CA THR A 9 -3.830 -3.450 10.684 1.00 0.00 C ATOM 119 C THR A 9 -3.191 -2.141 11.159 1.00 0.00 C ATOM 120 O THR A 9 -3.883 -1.146 11.358 1.00 0.00 O ATOM 121 CB THR A 9 -4.689 -3.183 9.452 1.00 0.00 C ATOM 122 OG1 THR A 9 -5.890 -3.934 9.503 1.00 0.00 O ATOM 123 CG2 THR A 9 -4.004 -3.522 8.163 1.00 0.00 C ATOM 0 H THR A 9 -5.676 -3.807 11.577 1.00 0.00 H new ATOM 0 HA THR A 9 -3.012 -4.136 10.467 1.00 0.00 H new ATOM 0 HB THR A 9 -4.888 -2.111 9.471 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.427 -3.747 8.705 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.672 -3.308 7.329 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.097 -2.925 8.065 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.744 -4.580 8.157 1.00 0.00 H new ATOM 131 N THR A 10 -1.866 -2.143 11.325 1.00 0.00 N ATOM 132 CA THR A 10 -1.137 -0.956 11.759 1.00 0.00 C ATOM 133 C THR A 10 -1.364 0.194 10.803 1.00 0.00 C ATOM 134 O THR A 10 -1.672 -0.013 9.633 1.00 0.00 O ATOM 135 CB THR A 10 0.360 -1.262 11.860 1.00 0.00 C ATOM 136 OG1 THR A 10 0.675 -2.466 11.182 1.00 0.00 O ATOM 137 CG2 THR A 10 0.846 -1.399 13.286 1.00 0.00 C ATOM 0 H THR A 10 -1.277 -2.960 11.164 1.00 0.00 H new ATOM 0 HA THR A 10 -1.510 -0.668 12.742 1.00 0.00 H new ATOM 0 HB THR A 10 0.860 -0.409 11.401 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.636 -2.642 11.257 1.00 0.00 H new ATOM 0 HG21 THR A 10 1.914 -1.615 13.287 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.664 -0.468 13.823 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.311 -2.212 13.776 1.00 0.00 H new ATOM 145 N ALA A 11 -1.182 1.407 11.312 1.00 0.00 N ATOM 146 CA ALA A 11 -1.332 2.605 10.508 1.00 0.00 C ATOM 147 C ALA A 11 -0.671 2.378 9.167 1.00 0.00 C ATOM 148 O ALA A 11 -1.215 2.710 8.114 1.00 0.00 O ATOM 149 CB ALA A 11 -0.706 3.797 11.214 1.00 0.00 C ATOM 0 H ALA A 11 -0.929 1.583 12.284 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.391 2.818 10.361 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.826 4.689 10.599 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.197 3.950 12.175 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.355 3.608 11.375 1.00 0.00 H new ATOM 155 N PHE A 12 0.523 1.808 9.233 1.00 0.00 N ATOM 156 CA PHE A 12 1.318 1.516 8.049 1.00 0.00 C ATOM 157 C PHE A 12 0.735 0.356 7.262 1.00 0.00 C ATOM 158 O PHE A 12 0.878 0.278 6.046 1.00 0.00 O ATOM 159 CB PHE A 12 2.731 1.154 8.478 1.00 0.00 C ATOM 160 CG PHE A 12 3.750 1.311 7.388 1.00 0.00 C ATOM 161 CD1 PHE A 12 3.795 0.411 6.336 1.00 0.00 C ATOM 162 CD2 PHE A 12 4.666 2.349 7.417 1.00 0.00 C ATOM 163 CE1 PHE A 12 4.736 0.541 5.334 1.00 0.00 C ATOM 164 CE2 PHE A 12 5.608 2.485 6.417 1.00 0.00 C ATOM 165 CZ PHE A 12 5.643 1.580 5.374 1.00 0.00 C ATOM 0 H PHE A 12 0.968 1.535 10.109 1.00 0.00 H new ATOM 0 HA PHE A 12 1.319 2.401 7.412 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.016 1.780 9.323 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.742 0.122 8.828 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.085 -0.402 6.299 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.643 3.059 8.230 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.762 -0.169 4.521 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.317 3.299 6.450 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.379 1.686 4.591 1.00 0.00 H new ATOM 175 N MET A 13 0.100 -0.555 7.970 1.00 0.00 N ATOM 176 CA MET A 13 -0.484 -1.717 7.355 1.00 0.00 C ATOM 177 C MET A 13 -1.802 -1.343 6.704 1.00 0.00 C ATOM 178 O MET A 13 -1.956 -1.470 5.492 1.00 0.00 O ATOM 179 CB MET A 13 -0.677 -2.811 8.415 1.00 0.00 C ATOM 180 CG MET A 13 -0.901 -4.204 7.850 1.00 0.00 C ATOM 181 SD MET A 13 0.385 -4.703 6.698 1.00 0.00 S ATOM 182 CE MET A 13 -0.409 -4.275 5.157 1.00 0.00 C ATOM 0 H MET A 13 -0.023 -0.507 8.981 1.00 0.00 H new ATOM 0 HA MET A 13 0.179 -2.102 6.580 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.200 -2.832 9.061 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.528 -2.546 9.042 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.946 -4.921 8.670 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.867 -4.236 7.345 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.349 -4.073 4.401 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.037 -5.103 4.829 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.025 -3.387 5.299 1.00 0.00 H new ATOM 192 N LEU A 14 -2.766 -0.905 7.508 1.00 0.00 N ATOM 193 CA LEU A 14 -4.071 -0.554 6.983 1.00 0.00 C ATOM 194 C LEU A 14 -3.988 0.426 5.819 1.00 0.00 C ATOM 195 O LEU A 14 -4.840 0.406 4.931 1.00 0.00 O ATOM 196 CB LEU A 14 -5.010 -0.097 8.126 1.00 0.00 C ATOM 197 CG LEU A 14 -5.112 1.390 8.500 1.00 0.00 C ATOM 198 CD1 LEU A 14 -4.200 1.678 9.656 1.00 0.00 C ATOM 199 CD2 LEU A 14 -4.816 2.338 7.362 1.00 0.00 C ATOM 0 H LEU A 14 -2.665 -0.787 8.516 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.518 -1.449 6.550 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.015 -0.435 7.872 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.710 -0.636 9.025 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.153 1.567 8.771 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.272 2.733 9.922 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.492 1.068 10.511 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.173 1.443 9.376 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.910 3.366 7.711 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.801 2.169 7.002 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.523 2.164 6.550 1.00 0.00 H new ATOM 211 N TRP A 15 -2.958 1.266 5.799 1.00 0.00 N ATOM 212 CA TRP A 15 -2.801 2.210 4.703 1.00 0.00 C ATOM 213 C TRP A 15 -2.063 1.534 3.573 1.00 0.00 C ATOM 214 O TRP A 15 -2.443 1.643 2.410 1.00 0.00 O ATOM 215 CB TRP A 15 -2.034 3.465 5.119 1.00 0.00 C ATOM 216 CG TRP A 15 -1.170 3.992 4.008 1.00 0.00 C ATOM 217 CD1 TRP A 15 -1.502 4.941 3.084 1.00 0.00 C ATOM 218 CD2 TRP A 15 0.161 3.572 3.690 1.00 0.00 C ATOM 219 NE1 TRP A 15 -0.457 5.134 2.210 1.00 0.00 N ATOM 220 CE2 TRP A 15 0.576 4.303 2.562 1.00 0.00 C ATOM 221 CE3 TRP A 15 1.046 2.647 4.251 1.00 0.00 C ATOM 222 CZ2 TRP A 15 1.840 4.125 1.991 1.00 0.00 C ATOM 223 CZ3 TRP A 15 2.288 2.487 3.673 1.00 0.00 C ATOM 224 CH2 TRP A 15 2.662 3.217 2.565 1.00 0.00 C ATOM 0 H TRP A 15 -2.233 1.312 6.515 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.798 2.521 4.390 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.740 4.236 5.426 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.412 3.239 5.985 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.446 5.463 3.045 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.451 5.788 1.428 1.00 0.00 H new ATOM 0 HE3 TRP A 15 0.763 2.070 5.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.148 4.691 1.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 2.981 1.776 4.097 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.643 3.059 2.142 1.00 0.00 H new ATOM 235 N LEU A 16 -1.017 0.805 3.935 1.00 0.00 N ATOM 236 CA LEU A 16 -0.251 0.085 2.945 1.00 0.00 C ATOM 237 C LEU A 16 -1.104 -0.996 2.342 1.00 0.00 C ATOM 238 O LEU A 16 -0.769 -1.541 1.323 1.00 0.00 O ATOM 239 CB LEU A 16 0.995 -0.567 3.526 1.00 0.00 C ATOM 240 CG LEU A 16 1.763 -1.411 2.510 1.00 0.00 C ATOM 241 CD1 LEU A 16 2.398 -0.512 1.474 1.00 0.00 C ATOM 242 CD2 LEU A 16 2.814 -2.268 3.199 1.00 0.00 C ATOM 0 H LEU A 16 -0.688 0.701 4.895 1.00 0.00 H new ATOM 0 HA LEU A 16 0.062 0.813 2.197 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.654 0.208 3.917 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.708 -1.196 4.369 1.00 0.00 H new ATOM 0 HG LEU A 16 1.063 -2.082 2.012 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.945 -1.119 0.752 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.622 0.054 0.959 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.086 0.177 1.963 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.347 -2.859 2.454 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.520 -1.625 3.725 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.329 -2.935 3.912 1.00 0.00 H new ATOM 254 N ASN A 17 -2.202 -1.303 2.984 1.00 0.00 N ATOM 255 CA ASN A 17 -3.099 -2.325 2.511 1.00 0.00 C ATOM 256 C ASN A 17 -3.865 -1.819 1.295 1.00 0.00 C ATOM 257 O ASN A 17 -3.838 -2.406 0.185 1.00 0.00 O ATOM 258 CB ASN A 17 -4.069 -2.653 3.659 1.00 0.00 C ATOM 259 CG ASN A 17 -3.907 -4.062 4.181 1.00 0.00 C ATOM 260 OD1 ASN A 17 -4.223 -5.036 3.498 1.00 0.00 O ATOM 261 ND2 ASN A 17 -3.410 -4.172 5.407 1.00 0.00 N ATOM 0 H ASN A 17 -2.499 -0.851 3.849 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.549 -3.218 2.213 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.910 -1.948 4.475 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.093 -2.514 3.313 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.275 -5.094 5.822 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.163 -3.334 5.934 1.00 0.00 H new ATOM 268 N ASP A 18 -4.448 -0.651 1.499 1.00 0.00 N ATOM 269 CA ASP A 18 -5.180 0.029 0.466 1.00 0.00 C ATOM 270 C ASP A 18 -4.234 0.596 -0.563 1.00 0.00 C ATOM 271 O ASP A 18 -4.613 0.810 -1.715 1.00 0.00 O ATOM 272 CB ASP A 18 -6.044 1.143 1.062 1.00 0.00 C ATOM 273 CG ASP A 18 -7.370 0.630 1.585 1.00 0.00 C ATOM 274 OD1 ASP A 18 -8.180 0.138 0.770 1.00 0.00 O ATOM 275 OD2 ASP A 18 -7.600 0.720 2.809 1.00 0.00 O ATOM 0 H ASP A 18 -4.422 -0.154 2.389 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.835 -0.693 -0.022 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.499 1.627 1.873 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.226 1.903 0.302 1.00 0.00 H new ATOM 280 N THR A 19 -2.997 0.839 -0.155 1.00 0.00 N ATOM 281 CA THR A 19 -1.997 1.375 -1.042 1.00 0.00 C ATOM 282 C THR A 19 -1.045 0.287 -1.487 1.00 0.00 C ATOM 283 O THR A 19 -0.414 0.416 -2.519 1.00 0.00 O ATOM 284 CB THR A 19 -1.249 2.487 -0.328 1.00 0.00 C ATOM 285 OG1 THR A 19 -1.536 3.746 -0.908 1.00 0.00 O ATOM 286 CG2 THR A 19 0.254 2.319 -0.304 1.00 0.00 C ATOM 0 H THR A 19 -2.668 0.669 0.795 1.00 0.00 H new ATOM 0 HA THR A 19 -2.478 1.779 -1.933 1.00 0.00 H new ATOM 0 HB THR A 19 -1.604 2.432 0.701 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.044 4.446 -0.430 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.705 3.158 0.225 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.508 1.389 0.205 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.633 2.288 -1.326 1.00 0.00 H new ATOM 294 N ARG A 20 -0.950 -0.797 -0.715 1.00 0.00 N ATOM 295 CA ARG A 20 -0.071 -1.901 -1.086 1.00 0.00 C ATOM 296 C ARG A 20 -0.433 -2.305 -2.473 1.00 0.00 C ATOM 297 O ARG A 20 0.415 -2.644 -3.300 1.00 0.00 O ATOM 298 CB ARG A 20 -0.222 -3.104 -0.148 1.00 0.00 C ATOM 299 CG ARG A 20 -0.074 -4.436 -0.845 1.00 0.00 C ATOM 300 CD ARG A 20 0.475 -5.498 0.089 1.00 0.00 C ATOM 301 NE ARG A 20 1.785 -5.140 0.625 1.00 0.00 N ATOM 302 CZ ARG A 20 2.607 -6.007 1.213 1.00 0.00 C ATOM 303 NH1 ARG A 20 2.260 -7.282 1.337 1.00 0.00 N ATOM 304 NH2 ARG A 20 3.779 -5.598 1.680 1.00 0.00 N ATOM 0 H ARG A 20 -1.463 -0.931 0.157 1.00 0.00 H new ATOM 0 HA ARG A 20 0.966 -1.572 -1.014 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.524 -3.033 0.644 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.200 -3.060 0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.042 -4.755 -1.230 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.590 -4.327 -1.703 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.223 -5.651 0.912 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.550 -6.445 -0.445 1.00 0.00 H new ATOM 0 HE ARG A 20 2.088 -4.169 0.544 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.359 -7.602 0.981 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.894 -7.941 1.788 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.051 -4.619 1.589 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.408 -6.262 2.130 1.00 0.00 H new ATOM 318 N GLU A 21 -1.716 -2.215 -2.727 1.00 0.00 N ATOM 319 CA GLU A 21 -2.210 -2.527 -4.059 1.00 0.00 C ATOM 320 C GLU A 21 -1.685 -1.470 -5.036 1.00 0.00 C ATOM 321 O GLU A 21 -1.351 -1.756 -6.189 1.00 0.00 O ATOM 322 CB GLU A 21 -3.741 -2.566 -4.080 1.00 0.00 C ATOM 323 CG GLU A 21 -4.390 -1.205 -3.886 1.00 0.00 C ATOM 324 CD GLU A 21 -5.816 -1.305 -3.381 1.00 0.00 C ATOM 325 OE1 GLU A 21 -6.146 -2.321 -2.733 1.00 0.00 O ATOM 326 OE2 GLU A 21 -6.603 -0.369 -3.633 1.00 0.00 O ATOM 0 H GLU A 21 -2.428 -1.936 -2.052 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.854 -3.514 -4.356 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.072 -2.984 -5.031 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.089 -3.240 -3.297 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.799 -0.622 -3.180 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.381 -0.664 -4.832 1.00 0.00 H new ATOM 333 N SER A 22 -1.651 -0.237 -4.542 1.00 0.00 N ATOM 334 CA SER A 22 -1.217 0.910 -5.332 1.00 0.00 C ATOM 335 C SER A 22 0.289 0.902 -5.575 1.00 0.00 C ATOM 336 O SER A 22 0.788 1.541 -6.501 1.00 0.00 O ATOM 337 CB SER A 22 -1.624 2.213 -4.643 1.00 0.00 C ATOM 338 OG SER A 22 -3.016 2.236 -4.377 1.00 0.00 O ATOM 0 H SER A 22 -1.922 -0.005 -3.587 1.00 0.00 H new ATOM 0 HA SER A 22 -1.710 0.839 -6.302 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.071 2.323 -3.710 1.00 0.00 H new ATOM 0 HB3 SER A 22 -1.357 3.061 -5.274 1.00 0.00 H new ATOM 0 HG SER A 22 -3.251 3.078 -3.935 1.00 0.00 H new ATOM 344 N ILE A 23 1.002 0.192 -4.720 1.00 0.00 N ATOM 345 CA ILE A 23 2.445 0.109 -4.805 1.00 0.00 C ATOM 346 C ILE A 23 2.879 -0.885 -5.859 1.00 0.00 C ATOM 347 O ILE A 23 3.788 -0.614 -6.644 1.00 0.00 O ATOM 348 CB ILE A 23 3.057 -0.301 -3.464 1.00 0.00 C ATOM 349 CG1 ILE A 23 2.282 0.346 -2.312 1.00 0.00 C ATOM 350 CG2 ILE A 23 4.532 0.068 -3.439 1.00 0.00 C ATOM 351 CD1 ILE A 23 3.133 0.809 -1.147 1.00 0.00 C ATOM 0 H ILE A 23 0.597 -0.341 -3.950 1.00 0.00 H new ATOM 0 HA ILE A 23 2.800 1.103 -5.078 1.00 0.00 H new ATOM 0 HB ILE A 23 2.983 -1.381 -3.339 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.729 1.201 -2.701 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.546 -0.368 -1.943 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.964 -0.226 -2.482 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.050 -0.450 -4.246 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.640 1.145 -3.571 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.494 1.253 -0.383 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.666 -0.043 -0.724 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.852 1.551 -1.494 1.00 0.00 H new ATOM 363 N LYS A 24 2.229 -2.039 -5.880 1.00 0.00 N ATOM 364 CA LYS A 24 2.572 -3.052 -6.855 1.00 0.00 C ATOM 365 C LYS A 24 2.201 -2.575 -8.254 1.00 0.00 C ATOM 366 O LYS A 24 2.849 -2.937 -9.234 1.00 0.00 O ATOM 367 CB LYS A 24 1.901 -4.383 -6.533 1.00 0.00 C ATOM 368 CG LYS A 24 2.864 -5.560 -6.565 1.00 0.00 C ATOM 369 CD LYS A 24 3.479 -5.821 -5.198 1.00 0.00 C ATOM 370 CE LYS A 24 3.061 -7.179 -4.651 1.00 0.00 C ATOM 371 NZ LYS A 24 3.134 -8.245 -5.688 1.00 0.00 N ATOM 0 H LYS A 24 1.474 -2.291 -5.242 1.00 0.00 H new ATOM 0 HA LYS A 24 3.649 -3.216 -6.816 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.443 -4.323 -5.546 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.097 -4.560 -7.247 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.337 -6.452 -6.903 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.655 -5.363 -7.289 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.566 -5.775 -5.271 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.173 -5.038 -4.504 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.704 -7.445 -3.812 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.043 -7.117 -4.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.347 -9.156 -5.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.222 -8.310 -6.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.884 -8.014 -6.371 1.00 0.00 H new ATOM 385 N ARG A 25 1.177 -1.728 -8.337 1.00 0.00 N ATOM 386 CA ARG A 25 0.765 -1.171 -9.621 1.00 0.00 C ATOM 387 C ARG A 25 1.814 -0.157 -10.064 1.00 0.00 C ATOM 388 O ARG A 25 2.215 -0.109 -11.226 1.00 0.00 O ATOM 389 CB ARG A 25 -0.608 -0.504 -9.507 1.00 0.00 C ATOM 390 CG ARG A 25 -1.762 -1.417 -9.889 1.00 0.00 C ATOM 391 CD ARG A 25 -2.964 -1.207 -8.983 1.00 0.00 C ATOM 392 NE ARG A 25 -3.645 0.056 -9.261 1.00 0.00 N ATOM 393 CZ ARG A 25 -4.892 0.325 -8.881 1.00 0.00 C ATOM 394 NH1 ARG A 25 -5.598 -0.575 -8.208 1.00 0.00 N ATOM 395 NH2 ARG A 25 -5.436 1.498 -9.175 1.00 0.00 N ATOM 0 H ARG A 25 0.623 -1.416 -7.539 1.00 0.00 H new ATOM 0 HA ARG A 25 0.683 -1.970 -10.358 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.752 -0.160 -8.483 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.628 0.379 -10.146 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.048 -1.229 -10.924 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.439 -2.456 -9.831 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.664 -2.032 -9.112 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.641 -1.223 -7.942 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.135 0.773 -9.776 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.186 -1.479 -7.979 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.553 -0.362 -7.920 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.899 2.194 -9.692 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.392 1.704 -8.884 1.00 0.00 H new ATOM 409 N GLU A 26 2.265 0.629 -9.091 1.00 0.00 N ATOM 410 CA GLU A 26 3.292 1.633 -9.315 1.00 0.00 C ATOM 411 C GLU A 26 4.601 0.944 -9.678 1.00 0.00 C ATOM 412 O GLU A 26 5.529 1.571 -10.191 1.00 0.00 O ATOM 413 CB GLU A 26 3.478 2.498 -8.067 1.00 0.00 C ATOM 414 CG GLU A 26 2.310 3.433 -7.796 1.00 0.00 C ATOM 415 CD GLU A 26 2.598 4.862 -8.213 1.00 0.00 C ATOM 416 OE1 GLU A 26 3.226 5.596 -7.421 1.00 0.00 O ATOM 417 OE2 GLU A 26 2.195 5.247 -9.331 1.00 0.00 O ATOM 0 H GLU A 26 1.928 0.586 -8.129 1.00 0.00 H new ATOM 0 HA GLU A 26 2.984 2.281 -10.136 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.621 1.849 -7.203 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.388 3.088 -8.176 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.430 3.073 -8.329 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.070 3.410 -6.733 1.00 0.00 H new ATOM 424 N ASN A 27 4.651 -0.363 -9.424 1.00 0.00 N ATOM 425 CA ASN A 27 5.816 -1.164 -9.732 1.00 0.00 C ATOM 426 C ASN A 27 5.414 -2.629 -9.881 1.00 0.00 C ATOM 427 O ASN A 27 5.632 -3.437 -8.979 1.00 0.00 O ATOM 428 CB ASN A 27 6.882 -1.006 -8.648 1.00 0.00 C ATOM 429 CG ASN A 27 7.325 0.434 -8.478 1.00 0.00 C ATOM 430 OD1 ASN A 27 8.313 0.866 -9.073 1.00 0.00 O ATOM 431 ND2 ASN A 27 6.596 1.184 -7.660 1.00 0.00 N ATOM 0 H ASN A 27 3.885 -0.886 -9.001 1.00 0.00 H new ATOM 0 HA ASN A 27 6.240 -0.818 -10.674 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.491 -1.377 -7.701 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.746 -1.622 -8.899 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.847 2.160 -7.504 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.785 0.784 -7.188 1.00 0.00 H new ATOM 438 N PRO A 28 4.792 -2.983 -11.023 1.00 0.00 N ATOM 439 CA PRO A 28 4.324 -4.351 -11.294 1.00 0.00 C ATOM 440 C PRO A 28 5.462 -5.362 -11.440 1.00 0.00 C ATOM 441 O PRO A 28 5.528 -6.096 -12.427 1.00 0.00 O ATOM 442 CB PRO A 28 3.558 -4.223 -12.621 1.00 0.00 C ATOM 443 CG PRO A 28 3.319 -2.761 -12.800 1.00 0.00 C ATOM 444 CD PRO A 28 4.470 -2.072 -12.131 1.00 0.00 C ATOM 0 HA PRO A 28 3.722 -4.727 -10.467 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.137 -4.631 -13.450 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.618 -4.774 -12.587 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.268 -2.500 -13.857 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.371 -2.462 -12.352 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.314 -1.944 -12.808 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.195 -1.080 -11.773 1.00 0.00 H new ATOM 452 N GLY A 29 6.349 -5.398 -10.456 1.00 0.00 N ATOM 453 CA GLY A 29 7.464 -6.326 -10.495 1.00 0.00 C ATOM 454 C GLY A 29 8.289 -6.311 -9.218 1.00 0.00 C ATOM 455 O GLY A 29 9.377 -6.886 -9.173 1.00 0.00 O ATOM 0 H GLY A 29 6.318 -4.801 -9.630 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.086 -7.334 -10.666 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.107 -6.079 -11.340 1.00 0.00 H new ATOM 459 N ILE A 30 7.778 -5.650 -8.179 1.00 0.00 N ATOM 460 CA ILE A 30 8.485 -5.568 -6.921 1.00 0.00 C ATOM 461 C ILE A 30 8.299 -6.833 -6.099 1.00 0.00 C ATOM 462 O ILE A 30 8.180 -7.934 -6.638 1.00 0.00 O ATOM 463 CB ILE A 30 8.047 -4.331 -6.102 1.00 0.00 C ATOM 464 CG1 ILE A 30 6.638 -4.507 -5.504 1.00 0.00 C ATOM 465 CG2 ILE A 30 8.104 -3.101 -6.971 1.00 0.00 C ATOM 466 CD1 ILE A 30 6.091 -3.250 -4.854 1.00 0.00 C ATOM 0 H ILE A 30 6.879 -5.168 -8.193 1.00 0.00 H new ATOM 0 HA ILE A 30 9.544 -5.462 -7.158 1.00 0.00 H new ATOM 0 HB ILE A 30 8.738 -4.217 -5.266 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.955 -4.825 -6.292 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.664 -5.307 -4.764 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.795 -2.231 -6.391 1.00 0.00 H new ATOM 0 HG22 ILE A 30 9.123 -2.955 -7.329 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.435 -3.226 -7.823 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.096 -3.450 -4.456 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.752 -2.943 -4.043 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.032 -2.453 -5.595 1.00 0.00 H new ATOM 478 N LYS A 31 8.291 -6.661 -4.793 1.00 0.00 N ATOM 479 CA LYS A 31 8.143 -7.737 -3.868 1.00 0.00 C ATOM 480 C LYS A 31 7.470 -7.235 -2.613 1.00 0.00 C ATOM 481 O LYS A 31 7.605 -6.076 -2.231 1.00 0.00 O ATOM 482 CB LYS A 31 9.518 -8.320 -3.555 1.00 0.00 C ATOM 483 CG LYS A 31 10.386 -7.425 -2.684 1.00 0.00 C ATOM 484 CD LYS A 31 11.809 -7.951 -2.588 1.00 0.00 C ATOM 485 CE LYS A 31 11.853 -9.322 -1.933 1.00 0.00 C ATOM 486 NZ LYS A 31 13.212 -9.927 -2.002 1.00 0.00 N ATOM 0 H LYS A 31 8.390 -5.748 -4.349 1.00 0.00 H new ATOM 0 HA LYS A 31 7.521 -8.521 -4.300 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.389 -9.280 -3.056 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.040 -8.515 -4.492 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.397 -6.416 -3.095 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.954 -7.358 -1.686 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.245 -8.009 -3.585 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.418 -7.253 -2.014 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.546 -9.236 -0.891 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.137 -9.982 -2.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.200 -10.861 -1.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.495 -10.033 -2.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.892 -9.311 -1.512 1.00 0.00 H new ATOM 500 N VAL A 32 6.761 -8.133 -1.985 1.00 0.00 N ATOM 501 CA VAL A 32 6.048 -7.875 -0.750 1.00 0.00 C ATOM 502 C VAL A 32 6.800 -6.902 0.164 1.00 0.00 C ATOM 503 O VAL A 32 6.196 -6.120 0.899 1.00 0.00 O ATOM 504 CB VAL A 32 5.851 -9.214 -0.012 1.00 0.00 C ATOM 505 CG1 VAL A 32 6.567 -10.341 -0.746 1.00 0.00 C ATOM 506 CG2 VAL A 32 6.342 -9.138 1.418 1.00 0.00 C ATOM 0 H VAL A 32 6.656 -9.090 -2.321 1.00 0.00 H new ATOM 0 HA VAL A 32 5.092 -7.415 -0.999 1.00 0.00 H new ATOM 0 HB VAL A 32 4.781 -9.422 0.006 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.416 -11.278 -0.210 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.165 -10.432 -1.755 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.633 -10.121 -0.799 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.187 -10.100 1.907 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.404 -8.894 1.425 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.788 -8.366 1.952 1.00 0.00 H new ATOM 516 N THR A 33 8.119 -6.998 0.130 1.00 0.00 N ATOM 517 CA THR A 33 8.986 -6.171 0.975 1.00 0.00 C ATOM 518 C THR A 33 9.241 -4.784 0.386 1.00 0.00 C ATOM 519 O THR A 33 9.503 -3.827 1.124 1.00 0.00 O ATOM 520 CB THR A 33 10.321 -6.881 1.211 1.00 0.00 C ATOM 521 OG1 THR A 33 11.161 -6.759 0.077 1.00 0.00 O ATOM 522 CG2 THR A 33 10.172 -8.356 1.516 1.00 0.00 C ATOM 0 H THR A 33 8.623 -7.644 -0.477 1.00 0.00 H new ATOM 0 HA THR A 33 8.462 -6.030 1.920 1.00 0.00 H new ATOM 0 HB THR A 33 10.757 -6.391 2.081 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.010 -7.218 0.248 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.157 -8.797 1.672 1.00 0.00 H new ATOM 0 HG22 THR A 33 9.571 -8.482 2.416 1.00 0.00 H new ATOM 0 HG23 THR A 33 9.681 -8.853 0.679 1.00 0.00 H new ATOM 530 N GLU A 34 9.135 -4.654 -0.929 1.00 0.00 N ATOM 531 CA GLU A 34 9.333 -3.364 -1.571 1.00 0.00 C ATOM 532 C GLU A 34 8.110 -2.492 -1.338 1.00 0.00 C ATOM 533 O GLU A 34 8.209 -1.274 -1.231 1.00 0.00 O ATOM 534 CB GLU A 34 9.585 -3.546 -3.071 1.00 0.00 C ATOM 535 CG GLU A 34 9.281 -2.312 -3.913 1.00 0.00 C ATOM 536 CD GLU A 34 10.396 -1.976 -4.883 1.00 0.00 C ATOM 537 OE1 GLU A 34 11.082 -2.911 -5.345 1.00 0.00 O ATOM 538 OE2 GLU A 34 10.584 -0.777 -5.179 1.00 0.00 O ATOM 0 H GLU A 34 8.915 -5.419 -1.567 1.00 0.00 H new ATOM 0 HA GLU A 34 10.207 -2.878 -1.138 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.628 -3.826 -3.221 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.977 -4.376 -3.431 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.358 -2.475 -4.469 1.00 0.00 H new ATOM 0 HG3 GLU A 34 9.110 -1.461 -3.254 1.00 0.00 H new ATOM 545 N ILE A 35 6.955 -3.132 -1.267 1.00 0.00 N ATOM 546 CA ILE A 35 5.713 -2.429 -1.047 1.00 0.00 C ATOM 547 C ILE A 35 5.746 -1.758 0.309 1.00 0.00 C ATOM 548 O ILE A 35 5.363 -0.597 0.465 1.00 0.00 O ATOM 549 CB ILE A 35 4.512 -3.395 -1.090 1.00 0.00 C ATOM 550 CG1 ILE A 35 4.538 -4.236 -2.364 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.206 -2.630 -0.988 1.00 0.00 C ATOM 552 CD1 ILE A 35 3.981 -5.627 -2.169 1.00 0.00 C ATOM 0 H ILE A 35 6.857 -4.143 -1.360 1.00 0.00 H new ATOM 0 HA ILE A 35 5.599 -1.688 -1.838 1.00 0.00 H new ATOM 0 HB ILE A 35 4.587 -4.066 -0.234 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.965 -3.727 -3.139 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.565 -4.309 -2.723 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.371 -3.330 -1.020 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.180 -2.077 -0.049 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.127 -1.932 -1.822 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.028 -6.173 -3.111 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.569 -6.152 -1.416 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.944 -5.561 -1.839 1.00 0.00 H new ATOM 564 N ALA A 36 6.202 -2.517 1.292 1.00 0.00 N ATOM 565 CA ALA A 36 6.276 -2.034 2.651 1.00 0.00 C ATOM 566 C ALA A 36 7.315 -0.934 2.837 1.00 0.00 C ATOM 567 O ALA A 36 7.195 -0.121 3.751 1.00 0.00 O ATOM 568 CB ALA A 36 6.549 -3.186 3.604 1.00 0.00 C ATOM 0 H ALA A 36 6.527 -3.476 1.167 1.00 0.00 H new ATOM 0 HA ALA A 36 5.307 -1.590 2.881 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.602 -2.809 4.625 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.745 -3.918 3.529 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.496 -3.659 3.342 1.00 0.00 H new ATOM 574 N LYS A 37 8.344 -0.909 1.996 1.00 0.00 N ATOM 575 CA LYS A 37 9.389 0.106 2.127 1.00 0.00 C ATOM 576 C LYS A 37 9.112 1.328 1.256 1.00 0.00 C ATOM 577 O LYS A 37 9.140 2.471 1.737 1.00 0.00 O ATOM 578 CB LYS A 37 10.759 -0.488 1.785 1.00 0.00 C ATOM 579 CG LYS A 37 10.921 -0.852 0.320 1.00 0.00 C ATOM 580 CD LYS A 37 12.104 -1.781 0.104 1.00 0.00 C ATOM 581 CE LYS A 37 13.416 -1.103 0.467 1.00 0.00 C ATOM 582 NZ LYS A 37 14.541 -1.577 -0.386 1.00 0.00 N ATOM 0 H LYS A 37 8.478 -1.567 1.228 1.00 0.00 H new ATOM 0 HA LYS A 37 9.391 0.436 3.166 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.534 0.228 2.060 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.920 -1.380 2.391 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.010 -1.331 -0.040 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.057 0.055 -0.268 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.978 -2.680 0.708 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.133 -2.099 -0.938 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.309 -0.024 0.359 1.00 0.00 H new ATOM 0 HE3 LYS A 37 13.648 -1.298 1.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 15.417 -1.091 -0.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 14.660 -2.603 -0.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.332 -1.369 -1.383 1.00 0.00 H new ATOM 596 N LYS A 38 8.835 1.096 -0.026 1.00 0.00 N ATOM 597 CA LYS A 38 8.556 2.182 -0.947 1.00 0.00 C ATOM 598 C LYS A 38 7.232 2.857 -0.618 1.00 0.00 C ATOM 599 O LYS A 38 6.926 3.929 -1.143 1.00 0.00 O ATOM 600 CB LYS A 38 8.561 1.665 -2.390 1.00 0.00 C ATOM 601 CG LYS A 38 7.179 1.389 -2.966 1.00 0.00 C ATOM 602 CD LYS A 38 6.575 2.641 -3.585 1.00 0.00 C ATOM 603 CE LYS A 38 6.492 2.533 -5.099 1.00 0.00 C ATOM 604 NZ LYS A 38 5.831 3.721 -5.706 1.00 0.00 N ATOM 0 H LYS A 38 8.799 0.166 -0.444 1.00 0.00 H new ATOM 0 HA LYS A 38 9.342 2.930 -0.842 1.00 0.00 H new ATOM 0 HB2 LYS A 38 9.065 2.395 -3.023 1.00 0.00 H new ATOM 0 HB3 LYS A 38 9.148 0.748 -2.432 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.248 0.605 -3.720 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.523 1.018 -2.179 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.578 2.805 -3.176 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.177 3.508 -3.314 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.496 2.426 -5.511 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.939 1.633 -5.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.151 3.832 -6.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.799 3.590 -5.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.080 4.572 -5.163 1.00 0.00 H new ATOM 618 N GLY A 39 6.458 2.242 0.268 1.00 0.00 N ATOM 619 CA GLY A 39 5.206 2.828 0.654 1.00 0.00 C ATOM 620 C GLY A 39 5.384 3.738 1.847 1.00 0.00 C ATOM 621 O GLY A 39 4.855 4.846 1.890 1.00 0.00 O ATOM 0 H GLY A 39 6.680 1.354 0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.791 3.393 -0.181 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.490 2.042 0.894 1.00 0.00 H new ATOM 625 N GLY A 40 6.147 3.273 2.818 1.00 0.00 N ATOM 626 CA GLY A 40 6.401 4.065 4.004 1.00 0.00 C ATOM 627 C GLY A 40 6.900 5.444 3.655 1.00 0.00 C ATOM 628 O GLY A 40 6.480 6.436 4.247 1.00 0.00 O ATOM 0 H GLY A 40 6.598 2.358 2.809 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.486 4.146 4.591 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.136 3.559 4.629 1.00 0.00 H new ATOM 632 N GLU A 41 7.794 5.509 2.673 1.00 0.00 N ATOM 633 CA GLU A 41 8.337 6.787 2.231 1.00 0.00 C ATOM 634 C GLU A 41 7.212 7.732 1.815 1.00 0.00 C ATOM 635 O GLU A 41 7.205 8.907 2.180 1.00 0.00 O ATOM 636 CB GLU A 41 9.285 6.572 1.053 1.00 0.00 C ATOM 637 CG GLU A 41 8.641 5.813 -0.095 1.00 0.00 C ATOM 638 CD GLU A 41 9.618 5.505 -1.212 1.00 0.00 C ATOM 639 OE1 GLU A 41 10.788 5.192 -0.909 1.00 0.00 O ATOM 640 OE2 GLU A 41 9.213 5.575 -2.392 1.00 0.00 O ATOM 0 H GLU A 41 8.155 4.697 2.172 1.00 0.00 H new ATOM 0 HA GLU A 41 8.885 7.234 3.061 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.633 7.540 0.692 1.00 0.00 H new ATOM 0 HB3 GLU A 41 10.164 6.025 1.396 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.220 4.881 0.282 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.813 6.399 -0.493 1.00 0.00 H new ATOM 647 N MET A 42 6.263 7.202 1.050 1.00 0.00 N ATOM 648 CA MET A 42 5.125 7.979 0.578 1.00 0.00 C ATOM 649 C MET A 42 4.125 8.204 1.700 1.00 0.00 C ATOM 650 O MET A 42 3.468 9.242 1.775 1.00 0.00 O ATOM 651 CB MET A 42 4.432 7.249 -0.567 1.00 0.00 C ATOM 652 CG MET A 42 3.549 6.105 -0.098 1.00 0.00 C ATOM 653 SD MET A 42 2.400 5.557 -1.368 1.00 0.00 S ATOM 654 CE MET A 42 3.033 3.914 -1.648 1.00 0.00 C ATOM 0 H MET A 42 6.261 6.229 0.742 1.00 0.00 H new ATOM 0 HA MET A 42 5.495 8.944 0.231 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.827 7.960 -1.130 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.186 6.861 -1.251 1.00 0.00 H new ATOM 0 HG2 MET A 42 4.176 5.267 0.206 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.989 6.420 0.783 1.00 0.00 H new ATOM 0 HE1 MET A 42 2.458 3.432 -2.439 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.080 3.973 -1.945 1.00 0.00 H new ATOM 0 HE3 MET A 42 2.949 3.330 -0.731 1.00 0.00 H new ATOM 664 N TRP A 43 4.011 7.202 2.560 1.00 0.00 N ATOM 665 CA TRP A 43 3.096 7.231 3.674 1.00 0.00 C ATOM 666 C TRP A 43 3.444 8.350 4.654 1.00 0.00 C ATOM 667 O TRP A 43 2.606 9.200 4.953 1.00 0.00 O ATOM 668 CB TRP A 43 3.132 5.848 4.312 1.00 0.00 C ATOM 669 CG TRP A 43 2.844 5.783 5.759 1.00 0.00 C ATOM 670 CD1 TRP A 43 3.749 5.739 6.756 1.00 0.00 C ATOM 671 CD2 TRP A 43 1.561 5.701 6.356 1.00 0.00 C ATOM 672 NE1 TRP A 43 3.104 5.632 7.970 1.00 0.00 N ATOM 673 CE2 TRP A 43 1.748 5.605 7.742 1.00 0.00 C ATOM 674 CE3 TRP A 43 0.275 5.701 5.841 1.00 0.00 C ATOM 675 CZ2 TRP A 43 0.674 5.503 8.625 1.00 0.00 C ATOM 676 CZ3 TRP A 43 -0.791 5.603 6.708 1.00 0.00 C ATOM 677 CH2 TRP A 43 -0.588 5.502 8.090 1.00 0.00 C ATOM 0 H TRP A 43 4.558 6.343 2.497 1.00 0.00 H new ATOM 0 HA TRP A 43 2.081 7.455 3.345 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.414 5.214 3.792 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.119 5.419 4.141 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.820 5.781 6.624 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.556 5.581 8.883 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.111 5.777 4.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 0.831 5.428 9.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.798 5.604 6.316 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.442 5.422 8.747 1.00 0.00 H new ATOM 688 N LYS A 44 4.675 8.350 5.154 1.00 0.00 N ATOM 689 CA LYS A 44 5.113 9.372 6.101 1.00 0.00 C ATOM 690 C LYS A 44 4.796 10.786 5.601 1.00 0.00 C ATOM 691 O LYS A 44 4.681 11.718 6.397 1.00 0.00 O ATOM 692 CB LYS A 44 6.615 9.236 6.362 1.00 0.00 C ATOM 693 CG LYS A 44 6.968 9.114 7.835 1.00 0.00 C ATOM 694 CD LYS A 44 8.467 9.232 8.062 1.00 0.00 C ATOM 695 CE LYS A 44 8.971 8.177 9.033 1.00 0.00 C ATOM 696 NZ LYS A 44 10.006 8.719 9.955 1.00 0.00 N ATOM 0 H LYS A 44 5.386 7.657 4.921 1.00 0.00 H new ATOM 0 HA LYS A 44 4.564 9.217 7.030 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.989 8.359 5.834 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.128 10.103 5.945 1.00 0.00 H new ATOM 0 HG2 LYS A 44 6.452 9.891 8.399 1.00 0.00 H new ATOM 0 HG3 LYS A 44 6.616 8.155 8.216 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.989 9.130 7.110 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.700 10.224 8.449 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.134 7.790 9.614 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.386 7.338 8.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 10.323 7.968 10.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.816 9.066 9.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 9.603 9.503 10.507 1.00 0.00 H new ATOM 710 N GLU A 45 4.666 10.944 4.285 1.00 0.00 N ATOM 711 CA GLU A 45 4.375 12.253 3.700 1.00 0.00 C ATOM 712 C GLU A 45 3.020 12.266 2.990 1.00 0.00 C ATOM 713 O GLU A 45 2.891 12.811 1.893 1.00 0.00 O ATOM 714 CB GLU A 45 5.480 12.649 2.720 1.00 0.00 C ATOM 715 CG GLU A 45 5.616 11.700 1.541 1.00 0.00 C ATOM 716 CD GLU A 45 6.873 11.952 0.732 1.00 0.00 C ATOM 717 OE1 GLU A 45 7.977 11.892 1.314 1.00 0.00 O ATOM 718 OE2 GLU A 45 6.755 12.210 -0.484 1.00 0.00 O ATOM 0 H GLU A 45 4.757 10.188 3.607 1.00 0.00 H new ATOM 0 HA GLU A 45 4.334 12.977 4.514 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.280 13.653 2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.430 12.691 3.254 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.623 10.673 1.905 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.745 11.803 0.894 1.00 0.00 H new ATOM 725 N LEU A 46 2.016 11.664 3.618 1.00 0.00 N ATOM 726 CA LEU A 46 0.681 11.618 3.028 1.00 0.00 C ATOM 727 C LEU A 46 -0.394 12.036 4.043 1.00 0.00 C ATOM 728 O LEU A 46 -0.300 11.719 5.229 1.00 0.00 O ATOM 729 CB LEU A 46 0.433 10.220 2.427 1.00 0.00 C ATOM 730 CG LEU A 46 -0.708 9.399 3.025 1.00 0.00 C ATOM 731 CD1 LEU A 46 -1.131 8.303 2.066 1.00 0.00 C ATOM 732 CD2 LEU A 46 -0.297 8.799 4.354 1.00 0.00 C ATOM 0 H LEU A 46 2.098 11.206 4.525 1.00 0.00 H new ATOM 0 HA LEU A 46 0.616 12.343 2.217 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.241 10.339 1.361 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.352 9.642 2.523 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.555 10.065 3.193 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.945 7.727 2.507 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.468 8.749 1.130 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.285 7.644 1.870 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.124 8.218 4.762 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.566 8.149 4.208 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.036 9.598 5.049 1.00 0.00 H new ATOM 744 N LYS A 47 -1.406 12.771 3.564 1.00 0.00 N ATOM 745 CA LYS A 47 -2.495 13.259 4.424 1.00 0.00 C ATOM 746 C LYS A 47 -3.662 12.286 4.460 1.00 0.00 C ATOM 747 O LYS A 47 -4.780 12.644 4.832 1.00 0.00 O ATOM 748 CB LYS A 47 -2.973 14.633 3.953 1.00 0.00 C ATOM 749 CG LYS A 47 -1.890 15.699 3.988 1.00 0.00 C ATOM 750 CD LYS A 47 -1.250 15.889 2.621 1.00 0.00 C ATOM 751 CE LYS A 47 0.059 16.653 2.720 1.00 0.00 C ATOM 752 NZ LYS A 47 1.231 15.739 2.812 1.00 0.00 N ATOM 0 H LYS A 47 -1.494 13.042 2.585 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.099 13.344 5.436 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.353 14.547 2.935 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.806 14.953 4.579 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.318 16.643 4.325 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -1.126 15.419 4.713 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.071 14.916 2.164 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.938 16.426 1.968 1.00 0.00 H new ATOM 0 HE2 LYS A 47 0.169 17.298 1.848 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.035 17.302 3.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 2.104 16.300 2.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 1.139 15.141 3.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.269 15.137 1.965 1.00 0.00 H new ATOM 766 N ASP A 48 -3.372 11.047 4.127 1.00 0.00 N ATOM 767 CA ASP A 48 -4.351 9.985 4.167 1.00 0.00 C ATOM 768 C ASP A 48 -4.030 9.086 5.356 1.00 0.00 C ATOM 769 O ASP A 48 -4.850 8.276 5.781 1.00 0.00 O ATOM 770 CB ASP A 48 -4.337 9.187 2.864 1.00 0.00 C ATOM 771 CG ASP A 48 -5.728 8.780 2.421 1.00 0.00 C ATOM 772 OD1 ASP A 48 -6.542 8.403 3.289 1.00 0.00 O ATOM 773 OD2 ASP A 48 -6.005 8.839 1.204 1.00 0.00 O ATOM 0 H ASP A 48 -2.447 10.748 3.820 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.351 10.405 4.279 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.869 9.784 2.081 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.724 8.295 2.994 1.00 0.00 H new ATOM 778 N LYS A 49 -2.820 9.270 5.899 1.00 0.00 N ATOM 779 CA LYS A 49 -2.354 8.519 7.050 1.00 0.00 C ATOM 780 C LYS A 49 -3.039 9.027 8.306 1.00 0.00 C ATOM 781 O LYS A 49 -3.245 8.280 9.254 1.00 0.00 O ATOM 782 CB LYS A 49 -0.835 8.655 7.186 1.00 0.00 C ATOM 783 CG LYS A 49 -0.298 8.325 8.562 1.00 0.00 C ATOM 784 CD LYS A 49 0.160 9.572 9.296 1.00 0.00 C ATOM 785 CE LYS A 49 1.326 10.230 8.576 1.00 0.00 C ATOM 786 NZ LYS A 49 2.004 11.248 9.427 1.00 0.00 N ATOM 0 H LYS A 49 -2.143 9.946 5.546 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.600 7.466 6.912 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.357 8.001 6.457 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.550 9.676 6.933 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.071 7.823 9.144 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.536 7.629 8.471 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.668 10.277 9.375 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.455 9.312 10.313 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.046 9.467 8.280 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.967 10.702 7.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.793 11.672 8.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.324 11.990 9.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.369 10.793 10.288 1.00 0.00 H new ATOM 800 N SER A 50 -3.442 10.288 8.292 1.00 0.00 N ATOM 801 CA SER A 50 -4.152 10.840 9.425 1.00 0.00 C ATOM 802 C SER A 50 -5.548 10.245 9.437 1.00 0.00 C ATOM 803 O SER A 50 -6.200 10.152 10.477 1.00 0.00 O ATOM 804 CB SER A 50 -4.217 12.366 9.341 1.00 0.00 C ATOM 805 OG SER A 50 -3.202 12.964 10.127 1.00 0.00 O ATOM 0 H SER A 50 -3.291 10.937 7.519 1.00 0.00 H new ATOM 0 HA SER A 50 -3.628 10.591 10.348 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.110 12.681 8.303 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.194 12.711 9.680 1.00 0.00 H new ATOM 0 HG SER A 50 -3.264 13.939 10.055 1.00 0.00 H new ATOM 811 N LYS A 51 -5.986 9.831 8.251 1.00 0.00 N ATOM 812 CA LYS A 51 -7.300 9.221 8.081 1.00 0.00 C ATOM 813 C LYS A 51 -7.202 7.694 8.065 1.00 0.00 C ATOM 814 O LYS A 51 -8.192 7.001 8.302 1.00 0.00 O ATOM 815 CB LYS A 51 -7.948 9.714 6.786 1.00 0.00 C ATOM 816 CG LYS A 51 -9.420 9.354 6.668 1.00 0.00 C ATOM 817 CD LYS A 51 -9.619 8.079 5.865 1.00 0.00 C ATOM 818 CE LYS A 51 -10.957 8.078 5.143 1.00 0.00 C ATOM 819 NZ LYS A 51 -12.061 7.599 6.019 1.00 0.00 N ATOM 0 H LYS A 51 -5.446 9.908 7.389 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.919 9.516 8.928 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.841 10.797 6.725 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.410 9.293 5.937 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.846 9.228 7.663 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.959 10.173 6.192 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.813 7.976 5.139 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.562 7.217 6.529 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.182 9.086 4.794 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.892 7.442 4.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.956 7.614 5.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.860 6.628 6.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.140 8.221 6.849 1.00 0.00 H new ATOM 833 N TRP A 52 -6.008 7.174 7.782 1.00 0.00 N ATOM 834 CA TRP A 52 -5.792 5.729 7.733 1.00 0.00 C ATOM 835 C TRP A 52 -5.126 5.223 9.013 1.00 0.00 C ATOM 836 O TRP A 52 -5.538 4.212 9.585 1.00 0.00 O ATOM 837 CB TRP A 52 -4.929 5.356 6.519 1.00 0.00 C ATOM 838 CG TRP A 52 -5.700 4.693 5.411 1.00 0.00 C ATOM 839 CD1 TRP A 52 -6.615 3.682 5.527 1.00 0.00 C ATOM 840 CD2 TRP A 52 -5.615 4.994 4.013 1.00 0.00 C ATOM 841 NE1 TRP A 52 -7.102 3.342 4.289 1.00 0.00 N ATOM 842 CE2 TRP A 52 -6.507 4.133 3.344 1.00 0.00 C ATOM 843 CE3 TRP A 52 -4.876 5.910 3.263 1.00 0.00 C ATOM 844 CZ2 TRP A 52 -6.674 4.161 1.962 1.00 0.00 C ATOM 845 CZ3 TRP A 52 -5.042 5.938 1.890 1.00 0.00 C ATOM 846 CH2 TRP A 52 -5.937 5.068 1.253 1.00 0.00 C ATOM 0 H TRP A 52 -5.177 7.731 7.584 1.00 0.00 H new ATOM 0 HA TRP A 52 -6.768 5.253 7.641 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.454 6.257 6.131 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.130 4.689 6.843 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -6.911 3.219 6.457 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -7.795 2.617 4.104 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -4.186 6.586 3.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -7.361 3.490 1.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.473 6.641 1.300 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -6.047 5.115 0.180 1.00 0.00 H new ATOM 857 N GLU A 53 -4.101 5.934 9.469 1.00 0.00 N ATOM 858 CA GLU A 53 -3.395 5.543 10.682 1.00 0.00 C ATOM 859 C GLU A 53 -4.374 5.363 11.825 1.00 0.00 C ATOM 860 O GLU A 53 -4.163 4.543 12.718 1.00 0.00 O ATOM 861 CB GLU A 53 -2.329 6.579 11.060 1.00 0.00 C ATOM 862 CG GLU A 53 -2.846 7.732 11.909 1.00 0.00 C ATOM 863 CD GLU A 53 -2.475 7.592 13.372 1.00 0.00 C ATOM 864 OE1 GLU A 53 -1.304 7.859 13.715 1.00 0.00 O ATOM 865 OE2 GLU A 53 -3.354 7.215 14.175 1.00 0.00 O ATOM 0 H GLU A 53 -3.743 6.777 9.021 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.894 4.594 10.489 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.527 6.077 11.601 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.893 6.983 10.147 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.445 8.670 11.525 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.931 7.788 11.817 1.00 0.00 H new ATOM 872 N ASP A 54 -5.446 6.140 11.790 1.00 0.00 N ATOM 873 CA ASP A 54 -6.448 6.062 12.826 1.00 0.00 C ATOM 874 C ASP A 54 -7.179 4.748 12.744 1.00 0.00 C ATOM 875 O ASP A 54 -7.558 4.181 13.765 1.00 0.00 O ATOM 876 CB ASP A 54 -7.424 7.237 12.748 1.00 0.00 C ATOM 877 CG ASP A 54 -6.989 8.409 13.605 1.00 0.00 C ATOM 878 OD1 ASP A 54 -7.026 8.281 14.847 1.00 0.00 O ATOM 879 OD2 ASP A 54 -6.610 9.454 13.035 1.00 0.00 O ATOM 0 H ASP A 54 -5.638 6.825 11.059 1.00 0.00 H new ATOM 0 HA ASP A 54 -5.945 6.121 13.791 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.514 7.562 11.712 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -8.413 6.906 13.065 1.00 0.00 H new ATOM 884 N ALA A 55 -7.339 4.234 11.533 1.00 0.00 N ATOM 885 CA ALA A 55 -7.984 2.950 11.372 1.00 0.00 C ATOM 886 C ALA A 55 -7.228 1.939 12.217 1.00 0.00 C ATOM 887 O ALA A 55 -7.826 1.143 12.938 1.00 0.00 O ATOM 888 CB ALA A 55 -8.020 2.537 9.908 1.00 0.00 C ATOM 0 H ALA A 55 -7.036 4.680 10.667 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.021 3.005 11.704 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -8.510 1.568 9.815 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.573 3.280 9.334 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -7.002 2.467 9.525 1.00 0.00 H new ATOM 894 N ALA A 56 -5.895 1.986 12.126 1.00 0.00 N ATOM 895 CA ALA A 56 -5.036 1.079 12.890 1.00 0.00 C ATOM 896 C ALA A 56 -5.353 1.146 14.376 1.00 0.00 C ATOM 897 O ALA A 56 -5.583 0.124 15.022 1.00 0.00 O ATOM 898 CB ALA A 56 -3.574 1.433 12.678 1.00 0.00 C ATOM 0 H ALA A 56 -5.389 2.642 11.531 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.225 0.066 12.533 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.947 0.750 13.252 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.329 1.347 11.619 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.395 2.456 13.010 1.00 0.00 H new ATOM 904 N ALA A 57 -5.377 2.365 14.912 1.00 0.00 N ATOM 905 CA ALA A 57 -5.680 2.570 16.321 1.00 0.00 C ATOM 906 C ALA A 57 -7.138 2.232 16.609 1.00 0.00 C ATOM 907 O ALA A 57 -7.541 2.112 17.761 1.00 0.00 O ATOM 908 CB ALA A 57 -5.375 4.003 16.727 1.00 0.00 C ATOM 0 H ALA A 57 -5.190 3.222 14.391 1.00 0.00 H new ATOM 0 HA ALA A 57 -5.050 1.903 16.910 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.607 4.139 17.783 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -4.319 4.212 16.558 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.980 4.687 16.131 1.00 0.00 H new ATOM 914 N LYS A 58 -7.922 2.100 15.544 1.00 0.00 N ATOM 915 CA LYS A 58 -9.336 1.788 15.666 1.00 0.00 C ATOM 916 C LYS A 58 -9.576 0.282 15.574 1.00 0.00 C ATOM 917 O LYS A 58 -10.413 -0.262 16.297 1.00 0.00 O ATOM 918 CB LYS A 58 -10.146 2.544 14.597 1.00 0.00 C ATOM 919 CG LYS A 58 -10.891 1.656 13.604 1.00 0.00 C ATOM 920 CD LYS A 58 -11.966 2.431 12.859 1.00 0.00 C ATOM 921 CE LYS A 58 -11.383 3.605 12.090 1.00 0.00 C ATOM 922 NZ LYS A 58 -12.429 4.594 11.707 1.00 0.00 N ATOM 0 H LYS A 58 -7.597 2.206 14.583 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.676 2.116 16.648 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.868 3.188 15.098 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.469 3.195 14.043 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -10.184 1.235 12.889 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -11.346 0.819 14.133 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -12.482 1.764 12.168 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -12.710 2.794 13.568 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -10.624 4.097 12.699 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -10.884 3.239 11.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -11.990 5.379 11.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -13.140 4.132 11.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -12.888 4.963 12.564 1.00 0.00 H new ATOM 936 N ASP A 59 -8.860 -0.395 14.677 1.00 0.00 N ATOM 937 CA ASP A 59 -9.047 -1.829 14.513 1.00 0.00 C ATOM 938 C ASP A 59 -8.248 -2.618 15.539 1.00 0.00 C ATOM 939 O ASP A 59 -8.714 -3.644 16.024 1.00 0.00 O ATOM 940 CB ASP A 59 -8.678 -2.258 13.093 1.00 0.00 C ATOM 941 CG ASP A 59 -9.074 -3.692 12.799 1.00 0.00 C ATOM 942 OD1 ASP A 59 -8.885 -4.553 13.683 1.00 0.00 O ATOM 943 OD2 ASP A 59 -9.575 -3.952 11.685 1.00 0.00 O ATOM 0 H ASP A 59 -8.158 0.020 14.064 1.00 0.00 H new ATOM 0 HA ASP A 59 -10.102 -2.048 14.680 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -9.166 -1.596 12.378 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -7.603 -2.144 12.950 1.00 0.00 H new ATOM 948 N LYS A 60 -7.054 -2.147 15.882 1.00 0.00 N ATOM 949 CA LYS A 60 -6.245 -2.844 16.871 1.00 0.00 C ATOM 950 C LYS A 60 -6.917 -2.713 18.229 1.00 0.00 C ATOM 951 O LYS A 60 -6.982 -3.656 19.017 1.00 0.00 O ATOM 952 CB LYS A 60 -4.806 -2.299 16.900 1.00 0.00 C ATOM 953 CG LYS A 60 -4.628 -0.979 17.647 1.00 0.00 C ATOM 954 CD LYS A 60 -3.453 -1.040 18.610 1.00 0.00 C ATOM 955 CE LYS A 60 -2.133 -0.793 17.896 1.00 0.00 C ATOM 956 NZ LYS A 60 -0.976 -1.322 18.671 1.00 0.00 N ATOM 0 H LYS A 60 -6.632 -1.302 15.498 1.00 0.00 H new ATOM 0 HA LYS A 60 -6.173 -3.898 16.605 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -4.160 -3.048 17.358 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -4.463 -2.167 15.874 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.472 -0.172 16.931 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -5.539 -0.745 18.197 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -3.587 -0.297 19.396 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -3.429 -2.016 19.094 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.158 -1.264 16.913 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -2.003 0.277 17.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -0.095 -1.134 18.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -0.937 -0.854 19.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -1.087 -2.347 18.804 1.00 0.00 H new ATOM 970 N GLN A 61 -7.426 -1.519 18.468 1.00 0.00 N ATOM 971 CA GLN A 61 -8.119 -1.191 19.686 1.00 0.00 C ATOM 972 C GLN A 61 -9.427 -1.958 19.747 1.00 0.00 C ATOM 973 O GLN A 61 -9.930 -2.263 20.820 1.00 0.00 O ATOM 974 CB GLN A 61 -8.370 0.317 19.747 1.00 0.00 C ATOM 975 CG GLN A 61 -9.739 0.708 20.281 1.00 0.00 C ATOM 976 CD GLN A 61 -9.656 1.571 21.522 1.00 0.00 C ATOM 977 OE1 GLN A 61 -10.396 2.543 21.671 1.00 0.00 O ATOM 978 NE2 GLN A 61 -8.748 1.215 22.423 1.00 0.00 N ATOM 0 H GLN A 61 -7.365 -0.743 17.808 1.00 0.00 H new ATOM 0 HA GLN A 61 -7.509 -1.474 20.544 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -7.605 0.775 20.374 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -8.252 0.733 18.746 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -10.287 1.244 19.506 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -10.307 -0.194 20.508 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -8.156 0.401 22.257 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -8.642 1.755 23.282 1.00 0.00 H new ATOM 987 N ARG A 62 -9.983 -2.268 18.592 1.00 0.00 N ATOM 988 CA ARG A 62 -11.226 -3.001 18.565 1.00 0.00 C ATOM 989 C ARG A 62 -10.980 -4.502 18.550 1.00 0.00 C ATOM 990 O ARG A 62 -11.878 -5.292 18.842 1.00 0.00 O ATOM 991 CB ARG A 62 -12.080 -2.623 17.364 1.00 0.00 C ATOM 992 CG ARG A 62 -13.191 -3.623 17.129 1.00 0.00 C ATOM 993 CD ARG A 62 -14.047 -3.244 15.935 1.00 0.00 C ATOM 994 NE ARG A 62 -13.257 -3.146 14.710 1.00 0.00 N ATOM 995 CZ ARG A 62 -13.743 -2.719 13.547 1.00 0.00 C ATOM 996 NH1 ARG A 62 -15.013 -2.347 13.446 1.00 0.00 N ATOM 997 NH2 ARG A 62 -12.955 -2.662 12.481 1.00 0.00 N ATOM 0 H ARG A 62 -9.600 -2.028 17.678 1.00 0.00 H new ATOM 0 HA ARG A 62 -11.764 -2.733 19.474 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -12.509 -1.633 17.520 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.452 -2.562 16.476 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -12.762 -4.612 16.969 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.817 -3.687 18.019 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -14.834 -3.986 15.802 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -14.538 -2.290 16.128 1.00 0.00 H new ATOM 0 HE ARG A 62 -12.276 -3.421 14.748 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -15.623 -2.387 14.263 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -15.379 -2.021 12.552 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -11.978 -2.945 12.553 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -13.326 -2.335 11.589 1.00 0.00 H new ATOM 1011 N TYR A 63 -9.768 -4.890 18.208 1.00 0.00 N ATOM 1012 CA TYR A 63 -9.423 -6.300 18.155 1.00 0.00 C ATOM 1013 C TYR A 63 -9.067 -6.763 19.543 1.00 0.00 C ATOM 1014 O TYR A 63 -9.514 -7.807 20.005 1.00 0.00 O ATOM 1015 CB TYR A 63 -8.255 -6.547 17.188 1.00 0.00 C ATOM 1016 CG TYR A 63 -7.059 -7.223 17.830 1.00 0.00 C ATOM 1017 CD1 TYR A 63 -7.013 -8.604 17.969 1.00 0.00 C ATOM 1018 CD2 TYR A 63 -5.988 -6.480 18.312 1.00 0.00 C ATOM 1019 CE1 TYR A 63 -5.932 -9.227 18.566 1.00 0.00 C ATOM 1020 CE2 TYR A 63 -4.906 -7.094 18.914 1.00 0.00 C ATOM 1021 CZ TYR A 63 -4.882 -8.468 19.038 1.00 0.00 C ATOM 1022 OH TYR A 63 -3.810 -9.085 19.639 1.00 0.00 O ATOM 0 H TYR A 63 -9.008 -4.255 17.964 1.00 0.00 H new ATOM 0 HA TYR A 63 -10.278 -6.866 17.785 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -8.606 -7.162 16.359 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -7.938 -5.594 16.766 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -7.835 -9.202 17.605 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -6.001 -5.404 18.214 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -5.910 -10.303 18.662 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -4.083 -6.501 19.286 1.00 0.00 H new ATOM 0 HH TYR A 63 -3.156 -8.409 19.914 1.00 0.00 H new ATOM 1032 N HIS A 64 -8.270 -5.953 20.207 1.00 0.00 N ATOM 1033 CA HIS A 64 -7.855 -6.227 21.540 1.00 0.00 C ATOM 1034 C HIS A 64 -9.031 -5.986 22.476 1.00 0.00 C ATOM 1035 O HIS A 64 -9.171 -6.609 23.516 1.00 0.00 O ATOM 1036 CB HIS A 64 -6.661 -5.319 21.869 1.00 0.00 C ATOM 1037 CG HIS A 64 -7.056 -4.019 22.452 1.00 0.00 C ATOM 1038 ND1 HIS A 64 -7.901 -3.175 21.806 1.00 0.00 N ATOM 1039 CD2 HIS A 64 -6.731 -3.421 23.613 1.00 0.00 C ATOM 1040 CE1 HIS A 64 -8.091 -2.101 22.531 1.00 0.00 C ATOM 1041 NE2 HIS A 64 -7.392 -2.218 23.644 1.00 0.00 N ATOM 0 H HIS A 64 -7.897 -5.085 19.823 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.540 -7.264 21.659 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.002 -5.836 22.566 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.087 -5.142 20.959 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -6.075 -3.813 24.376 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -8.715 -1.261 22.263 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -7.350 -1.532 24.398 1.00 0.00 H new