USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 478 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 42 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 48 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.362) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 140:sc=-0.00612 USER MOD Single : A 16 HIS : no HD1:sc= -2.07 K(o=-2.1,f=-3!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -1.24 USER MOD Single : A 26 SER OG : rot 180:sc= -1.36 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 100:sc= 0.495 USER MOD Single : A 31 SER OG : rot -57:sc= 0.172 USER MOD Single : A 32 ASN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 33 SER OG : rot 38:sc= 1.02 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.11) USER MOD Single : A 43 THR OG1 : rot 140:sc= 0.0565 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 51 THR OG1 : rot -154:sc= 2.01 USER MOD Single : A 52 HIS : no HE2:sc= -1.88 K(o=-1.9,f=-0.68) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.218 X(o=-0.22,f=-0.06) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot -128:sc= 0.403 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N CYS A 10 9.639 -2.952 -3.699 1.00 0.00 N ATOM 138 CA CYS A 10 8.887 -3.342 -4.925 1.00 0.00 C ATOM 139 C CYS A 10 7.727 -4.273 -4.557 1.00 0.00 C ATOM 140 O CYS A 10 7.523 -4.597 -3.404 1.00 0.00 O ATOM 141 CB CYS A 10 9.908 -4.070 -5.798 1.00 0.00 C ATOM 142 SG CYS A 10 11.276 -2.949 -6.180 1.00 0.00 S ATOM 0 HA CYS A 10 8.453 -2.484 -5.438 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.281 -4.954 -5.281 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.437 -4.414 -6.719 1.00 0.00 H new ATOM 147 N CYS A 11 6.966 -4.701 -5.526 1.00 0.00 N ATOM 148 CA CYS A 11 5.820 -5.606 -5.224 1.00 0.00 C ATOM 149 C CYS A 11 5.779 -6.767 -6.221 1.00 0.00 C ATOM 150 O CYS A 11 5.910 -6.580 -7.415 1.00 0.00 O ATOM 151 CB CYS A 11 4.574 -4.734 -5.371 1.00 0.00 C ATOM 152 SG CYS A 11 4.420 -3.650 -3.929 1.00 0.00 S ATOM 0 H CYS A 11 7.087 -4.465 -6.511 1.00 0.00 H new ATOM 0 HA CYS A 11 5.897 -6.045 -4.229 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.640 -4.138 -6.281 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.687 -5.361 -5.464 1.00 0.00 H new ATOM 157 N PHE A 12 5.593 -7.967 -5.740 1.00 0.00 N ATOM 158 CA PHE A 12 5.538 -9.140 -6.655 1.00 0.00 C ATOM 159 C PHE A 12 4.372 -10.053 -6.267 1.00 0.00 C ATOM 160 O PHE A 12 3.648 -10.543 -7.110 1.00 0.00 O ATOM 161 CB PHE A 12 6.875 -9.859 -6.472 1.00 0.00 C ATOM 162 CG PHE A 12 7.094 -10.170 -5.010 1.00 0.00 C ATOM 163 CD1 PHE A 12 7.713 -9.228 -4.180 1.00 0.00 C ATOM 164 CD2 PHE A 12 6.681 -11.400 -4.486 1.00 0.00 C ATOM 165 CE1 PHE A 12 7.917 -9.515 -2.825 1.00 0.00 C ATOM 166 CE2 PHE A 12 6.886 -11.689 -3.131 1.00 0.00 C ATOM 167 CZ PHE A 12 7.505 -10.746 -2.301 1.00 0.00 C ATOM 0 H PHE A 12 5.477 -8.184 -4.750 1.00 0.00 H new ATOM 0 HA PHE A 12 5.381 -8.847 -7.693 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.885 -10.780 -7.055 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.687 -9.236 -6.846 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.033 -8.279 -4.585 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.204 -12.127 -5.127 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.392 -8.787 -2.184 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.567 -12.638 -2.727 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.665 -10.969 -1.256 1.00 0.00 H new ATOM 177 N GLN A 13 4.181 -10.278 -4.995 1.00 0.00 N ATOM 178 CA GLN A 13 3.059 -11.151 -4.553 1.00 0.00 C ATOM 179 C GLN A 13 1.847 -10.295 -4.176 1.00 0.00 C ATOM 180 O GLN A 13 1.835 -9.632 -3.158 1.00 0.00 O ATOM 181 CB GLN A 13 3.591 -11.895 -3.328 1.00 0.00 C ATOM 182 CG GLN A 13 2.558 -12.926 -2.868 1.00 0.00 C ATOM 183 CD GLN A 13 3.238 -14.283 -2.681 1.00 0.00 C ATOM 184 OE1 GLN A 13 3.871 -14.525 -1.672 1.00 0.00 O ATOM 185 NE2 GLN A 13 3.133 -15.187 -3.617 1.00 0.00 N ATOM 0 H GLN A 13 4.754 -9.894 -4.244 1.00 0.00 H new ATOM 0 HA GLN A 13 2.736 -11.838 -5.335 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.531 -12.390 -3.570 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.800 -11.190 -2.523 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.100 -12.605 -1.932 1.00 0.00 H new ATOM 0 HG3 GLN A 13 1.757 -13.007 -3.603 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.602 -14.985 -4.464 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.582 -16.096 -3.501 1.00 0.00 H new ATOM 194 N TYR A 14 0.828 -10.299 -4.992 1.00 0.00 N ATOM 195 CA TYR A 14 -0.378 -9.483 -4.683 1.00 0.00 C ATOM 196 C TYR A 14 -1.370 -10.290 -3.841 1.00 0.00 C ATOM 197 O TYR A 14 -1.429 -11.500 -3.924 1.00 0.00 O ATOM 198 CB TYR A 14 -0.985 -9.142 -6.044 1.00 0.00 C ATOM 199 CG TYR A 14 0.026 -8.385 -6.872 1.00 0.00 C ATOM 200 CD1 TYR A 14 0.740 -7.322 -6.305 1.00 0.00 C ATOM 201 CD2 TYR A 14 0.247 -8.745 -8.206 1.00 0.00 C ATOM 202 CE1 TYR A 14 1.676 -6.620 -7.073 1.00 0.00 C ATOM 203 CE2 TYR A 14 1.183 -8.044 -8.973 1.00 0.00 C ATOM 204 CZ TYR A 14 1.898 -6.981 -8.408 1.00 0.00 C ATOM 205 OH TYR A 14 2.821 -6.289 -9.166 1.00 0.00 O ATOM 0 H TYR A 14 0.780 -10.833 -5.860 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.132 -8.590 -4.109 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.283 -10.055 -6.560 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.885 -8.542 -5.912 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.568 -7.044 -5.276 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.305 -9.564 -8.643 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.227 -5.800 -6.636 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.354 -8.323 -10.002 1.00 0.00 H new ATOM 0 HH TYR A 14 2.853 -6.668 -10.069 1.00 0.00 H new ATOM 215 N SER A 15 -2.152 -9.626 -3.033 1.00 0.00 N ATOM 216 CA SER A 15 -3.139 -10.350 -2.188 1.00 0.00 C ATOM 217 C SER A 15 -4.558 -10.119 -2.719 1.00 0.00 C ATOM 218 O SER A 15 -4.765 -9.379 -3.661 1.00 0.00 O ATOM 219 CB SER A 15 -2.983 -9.749 -0.793 1.00 0.00 C ATOM 220 OG SER A 15 -2.980 -8.331 -0.889 1.00 0.00 O ATOM 0 H SER A 15 -2.148 -8.612 -2.923 1.00 0.00 H new ATOM 0 HA SER A 15 -2.972 -11.427 -2.187 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.798 -10.079 -0.149 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.056 -10.096 -0.337 1.00 0.00 H new ATOM 0 HG SER A 15 -3.495 -7.952 -0.146 1.00 0.00 H new ATOM 226 N HIS A 16 -5.534 -10.745 -2.122 1.00 0.00 N ATOM 227 CA HIS A 16 -6.937 -10.559 -2.594 1.00 0.00 C ATOM 228 C HIS A 16 -7.919 -10.872 -1.461 1.00 0.00 C ATOM 229 O HIS A 16 -8.480 -11.947 -1.391 1.00 0.00 O ATOM 230 CB HIS A 16 -7.109 -11.552 -3.746 1.00 0.00 C ATOM 231 CG HIS A 16 -6.763 -12.939 -3.274 1.00 0.00 C ATOM 232 ND1 HIS A 16 -5.459 -13.324 -3.009 1.00 0.00 N ATOM 233 CD2 HIS A 16 -7.540 -14.042 -3.018 1.00 0.00 C ATOM 234 CE1 HIS A 16 -5.489 -14.609 -2.611 1.00 0.00 C ATOM 235 NE2 HIS A 16 -6.733 -15.094 -2.598 1.00 0.00 N ATOM 0 H HIS A 16 -5.422 -11.377 -1.329 1.00 0.00 H new ATOM 0 HA HIS A 16 -7.133 -9.535 -2.912 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -8.136 -11.527 -4.111 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.467 -11.271 -4.581 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -8.614 -14.086 -3.126 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.614 -15.179 -2.336 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -7.028 -16.035 -2.336 1.00 0.00 H new ATOM 243 N LYS A 17 -8.128 -9.939 -0.573 1.00 0.00 N ATOM 244 CA LYS A 17 -9.070 -10.179 0.558 1.00 0.00 C ATOM 245 C LYS A 17 -9.233 -8.901 1.389 1.00 0.00 C ATOM 246 O LYS A 17 -8.305 -8.127 1.516 1.00 0.00 O ATOM 247 CB LYS A 17 -8.413 -11.278 1.392 1.00 0.00 C ATOM 248 CG LYS A 17 -9.112 -12.613 1.124 1.00 0.00 C ATOM 249 CD LYS A 17 -9.215 -13.406 2.427 1.00 0.00 C ATOM 250 CE LYS A 17 -10.559 -13.116 3.097 1.00 0.00 C ATOM 251 NZ LYS A 17 -11.158 -14.456 3.355 1.00 0.00 N ATOM 0 H LYS A 17 -7.687 -9.019 -0.581 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.064 -10.466 0.215 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.355 -11.354 1.143 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.474 -11.030 2.452 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.106 -12.439 0.712 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.555 -13.184 0.381 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.121 -14.473 2.224 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.398 -13.135 3.095 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.426 -12.558 4.024 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.200 -12.515 2.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -12.084 -14.340 3.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.279 -14.961 2.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.529 -15.003 3.977 1.00 0.00 H new ATOM 265 N PRO A 18 -10.411 -8.719 1.936 1.00 0.00 N ATOM 266 CA PRO A 18 -10.678 -7.517 2.762 1.00 0.00 C ATOM 267 C PRO A 18 -9.988 -7.649 4.122 1.00 0.00 C ATOM 268 O PRO A 18 -10.428 -8.380 4.986 1.00 0.00 O ATOM 269 CB PRO A 18 -12.195 -7.517 2.920 1.00 0.00 C ATOM 270 CG PRO A 18 -12.606 -8.943 2.741 1.00 0.00 C ATOM 271 CD PRO A 18 -11.588 -9.595 1.839 1.00 0.00 C ATOM 0 HA PRO A 18 -10.304 -6.596 2.315 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.489 -7.142 3.900 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.669 -6.874 2.178 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.650 -9.454 3.703 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.602 -9.003 2.303 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -11.358 -10.609 2.165 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.950 -9.664 0.813 1.00 0.00 H new ATOM 279 N LEU A 19 -8.907 -6.945 4.317 1.00 0.00 N ATOM 280 CA LEU A 19 -8.185 -7.029 5.618 1.00 0.00 C ATOM 281 C LEU A 19 -9.013 -6.366 6.725 1.00 0.00 C ATOM 282 O LEU A 19 -9.768 -5.451 6.465 1.00 0.00 O ATOM 283 CB LEU A 19 -6.883 -6.258 5.390 1.00 0.00 C ATOM 284 CG LEU A 19 -5.711 -7.036 5.990 1.00 0.00 C ATOM 285 CD1 LEU A 19 -4.599 -7.161 4.948 1.00 0.00 C ATOM 286 CD2 LEU A 19 -5.176 -6.291 7.216 1.00 0.00 C ATOM 0 H LEU A 19 -8.492 -6.315 3.631 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.005 -8.058 5.929 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.722 -6.105 4.323 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.949 -5.271 5.847 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.048 -8.029 6.287 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.762 -7.715 5.373 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.978 -7.690 4.073 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.263 -6.167 4.653 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.341 -6.846 7.643 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.838 -5.298 6.920 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.968 -6.198 7.959 1.00 0.00 H new ATOM 298 N PRO A 20 -8.839 -6.844 7.932 1.00 0.00 N ATOM 299 CA PRO A 20 -9.582 -6.273 9.081 1.00 0.00 C ATOM 300 C PRO A 20 -9.056 -4.871 9.395 1.00 0.00 C ATOM 301 O PRO A 20 -7.942 -4.702 9.850 1.00 0.00 O ATOM 302 CB PRO A 20 -9.285 -7.245 10.222 1.00 0.00 C ATOM 303 CG PRO A 20 -7.992 -7.891 9.846 1.00 0.00 C ATOM 304 CD PRO A 20 -7.950 -7.941 8.342 1.00 0.00 C ATOM 0 HA PRO A 20 -10.651 -6.165 8.899 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -9.204 -6.723 11.175 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.080 -7.983 10.330 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.148 -7.323 10.237 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.924 -8.894 10.268 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.937 -7.798 7.965 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.299 -8.902 7.963 1.00 0.00 H new ATOM 312 N TRP A 21 -9.846 -3.863 9.142 1.00 0.00 N ATOM 313 CA TRP A 21 -9.393 -2.465 9.411 1.00 0.00 C ATOM 314 C TRP A 21 -8.780 -2.354 10.808 1.00 0.00 C ATOM 315 O TRP A 21 -7.939 -1.516 11.061 1.00 0.00 O ATOM 316 CB TRP A 21 -10.657 -1.616 9.298 1.00 0.00 C ATOM 317 CG TRP A 21 -11.113 -1.625 7.877 1.00 0.00 C ATOM 318 CD1 TRP A 21 -12.017 -2.486 7.359 1.00 0.00 C ATOM 319 CD2 TRP A 21 -10.694 -0.760 6.783 1.00 0.00 C ATOM 320 NE1 TRP A 21 -12.180 -2.204 6.014 1.00 0.00 N ATOM 321 CE2 TRP A 21 -11.387 -1.147 5.613 1.00 0.00 C ATOM 322 CE3 TRP A 21 -9.791 0.315 6.695 1.00 0.00 C ATOM 323 CZ2 TRP A 21 -11.188 -0.494 4.397 1.00 0.00 C ATOM 324 CZ3 TRP A 21 -9.590 0.975 5.472 1.00 0.00 C ATOM 325 CH2 TRP A 21 -10.287 0.571 4.325 1.00 0.00 C ATOM 0 H TRP A 21 -10.788 -3.946 8.760 1.00 0.00 H new ATOM 0 HA TRP A 21 -8.621 -2.140 8.714 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.437 -2.012 9.948 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -10.457 -0.595 9.624 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.528 -3.265 7.905 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -12.809 -2.715 5.394 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -9.249 0.634 7.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -11.727 -0.810 3.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.894 1.799 5.415 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -10.128 1.082 3.387 1.00 0.00 H new ATOM 336 N THR A 22 -9.180 -3.202 11.712 1.00 0.00 N ATOM 337 CA THR A 22 -8.600 -3.146 13.079 1.00 0.00 C ATOM 338 C THR A 22 -7.081 -3.291 12.991 1.00 0.00 C ATOM 339 O THR A 22 -6.343 -2.749 13.790 1.00 0.00 O ATOM 340 CB THR A 22 -9.209 -4.334 13.818 1.00 0.00 C ATOM 341 OG1 THR A 22 -9.356 -5.423 12.917 1.00 0.00 O ATOM 342 CG2 THR A 22 -10.578 -3.943 14.377 1.00 0.00 C ATOM 0 H THR A 22 -9.881 -3.928 11.564 1.00 0.00 H new ATOM 0 HA THR A 22 -8.811 -2.206 13.588 1.00 0.00 H new ATOM 0 HB THR A 22 -8.555 -4.626 14.640 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.745 -6.188 13.389 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.012 -4.793 14.905 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.464 -3.107 15.067 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.235 -3.650 13.558 1.00 0.00 H new ATOM 350 N TRP A 23 -6.613 -4.018 12.013 1.00 0.00 N ATOM 351 CA TRP A 23 -5.148 -4.205 11.847 1.00 0.00 C ATOM 352 C TRP A 23 -4.638 -3.391 10.653 1.00 0.00 C ATOM 353 O TRP A 23 -3.464 -3.392 10.358 1.00 0.00 O ATOM 354 CB TRP A 23 -4.968 -5.704 11.594 1.00 0.00 C ATOM 355 CG TRP A 23 -4.512 -6.391 12.848 1.00 0.00 C ATOM 356 CD1 TRP A 23 -4.704 -5.934 14.112 1.00 0.00 C ATOM 357 CD2 TRP A 23 -3.795 -7.654 12.980 1.00 0.00 C ATOM 358 NE1 TRP A 23 -4.149 -6.834 15.003 1.00 0.00 N ATOM 359 CE2 TRP A 23 -3.578 -7.911 14.354 1.00 0.00 C ATOM 360 CE3 TRP A 23 -3.317 -8.591 12.047 1.00 0.00 C ATOM 361 CZ2 TRP A 23 -2.910 -9.057 14.788 1.00 0.00 C ATOM 362 CZ3 TRP A 23 -2.645 -9.745 12.479 1.00 0.00 C ATOM 363 CH2 TRP A 23 -2.441 -9.978 13.847 1.00 0.00 C ATOM 0 H TRP A 23 -7.189 -4.493 11.318 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.587 -3.868 12.719 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.908 -6.138 11.254 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.239 -5.861 10.799 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.208 -5.017 14.378 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.160 -6.717 16.016 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.468 -8.422 10.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.757 -9.231 15.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.283 -10.458 11.753 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.922 -10.868 14.173 1.00 0.00 H new ATOM 374 N VAL A 24 -5.503 -2.689 9.968 1.00 0.00 N ATOM 375 CA VAL A 24 -5.036 -1.877 8.809 1.00 0.00 C ATOM 376 C VAL A 24 -4.640 -0.480 9.291 1.00 0.00 C ATOM 377 O VAL A 24 -5.267 0.083 10.166 1.00 0.00 O ATOM 378 CB VAL A 24 -6.221 -1.791 7.844 1.00 0.00 C ATOM 379 CG1 VAL A 24 -5.769 -1.092 6.560 1.00 0.00 C ATOM 380 CG2 VAL A 24 -6.719 -3.196 7.498 1.00 0.00 C ATOM 0 H VAL A 24 -6.504 -2.644 10.160 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.167 -2.322 8.324 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.028 -1.230 8.315 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -6.608 -1.027 5.867 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.415 -0.089 6.797 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.962 -1.662 6.100 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.562 -3.124 6.811 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.915 -3.762 7.028 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -7.035 -3.704 8.409 1.00 0.00 H new ATOM 390 N ARG A 25 -3.602 0.084 8.738 1.00 0.00 N ATOM 391 CA ARG A 25 -3.177 1.441 9.183 1.00 0.00 C ATOM 392 C ARG A 25 -3.167 2.421 8.006 1.00 0.00 C ATOM 393 O ARG A 25 -3.614 3.544 8.123 1.00 0.00 O ATOM 394 CB ARG A 25 -1.764 1.253 9.733 1.00 0.00 C ATOM 395 CG ARG A 25 -1.204 2.607 10.174 1.00 0.00 C ATOM 396 CD ARG A 25 -0.252 2.411 11.356 1.00 0.00 C ATOM 397 NE ARG A 25 0.833 3.409 11.144 1.00 0.00 N ATOM 398 CZ ARG A 25 1.367 4.018 12.169 1.00 0.00 C ATOM 399 NH1 ARG A 25 1.616 3.357 13.264 1.00 0.00 N ATOM 400 NH2 ARG A 25 1.653 5.290 12.095 1.00 0.00 N ATOM 0 H ARG A 25 -3.033 -0.333 8.002 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.857 1.856 9.927 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.779 0.562 10.576 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.121 0.812 8.971 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.678 3.081 9.345 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.019 3.274 10.457 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.761 2.577 12.305 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.144 1.396 11.380 1.00 0.00 H new ATOM 0 HE ARG A 25 1.159 3.617 10.200 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.394 2.363 13.321 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.033 3.833 14.064 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.459 5.807 11.237 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.070 5.766 12.895 1.00 0.00 H new ATOM 414 N SER A 26 -2.660 2.009 6.875 1.00 0.00 N ATOM 415 CA SER A 26 -2.623 2.928 5.701 1.00 0.00 C ATOM 416 C SER A 26 -2.094 2.191 4.470 1.00 0.00 C ATOM 417 O SER A 26 -2.206 0.987 4.361 1.00 0.00 O ATOM 418 CB SER A 26 -1.661 4.048 6.102 1.00 0.00 C ATOM 419 OG SER A 26 -0.349 3.516 6.235 1.00 0.00 O ATOM 0 H SER A 26 -2.271 1.080 6.714 1.00 0.00 H new ATOM 0 HA SER A 26 -3.612 3.309 5.447 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.671 4.838 5.351 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.980 4.498 7.042 1.00 0.00 H new ATOM 0 HG SER A 26 0.270 4.232 6.490 1.00 0.00 H new ATOM 425 N TYR A 27 -1.515 2.904 3.543 1.00 0.00 N ATOM 426 CA TYR A 27 -0.978 2.239 2.324 1.00 0.00 C ATOM 427 C TYR A 27 0.207 3.035 1.758 1.00 0.00 C ATOM 428 O TYR A 27 0.721 3.935 2.390 1.00 0.00 O ATOM 429 CB TYR A 27 -2.154 2.209 1.336 1.00 0.00 C ATOM 430 CG TYR A 27 -2.414 3.594 0.783 1.00 0.00 C ATOM 431 CD1 TYR A 27 -3.054 4.558 1.571 1.00 0.00 C ATOM 432 CD2 TYR A 27 -2.010 3.911 -0.519 1.00 0.00 C ATOM 433 CE1 TYR A 27 -3.290 5.838 1.057 1.00 0.00 C ATOM 434 CE2 TYR A 27 -2.246 5.189 -1.034 1.00 0.00 C ATOM 435 CZ TYR A 27 -2.886 6.154 -0.246 1.00 0.00 C ATOM 436 OH TYR A 27 -3.118 7.415 -0.755 1.00 0.00 O ATOM 0 H TYR A 27 -1.391 3.916 3.577 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.602 1.237 2.529 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.934 1.520 0.520 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.048 1.836 1.836 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.366 4.314 2.576 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.515 3.167 -1.126 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.783 6.582 1.665 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.935 5.432 -2.039 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.774 7.466 -1.671 1.00 0.00 H new ATOM 446 N GLU A 28 0.633 2.709 0.569 1.00 0.00 N ATOM 447 CA GLU A 28 1.775 3.441 -0.050 1.00 0.00 C ATOM 448 C GLU A 28 2.032 2.906 -1.461 1.00 0.00 C ATOM 449 O GLU A 28 1.969 1.716 -1.702 1.00 0.00 O ATOM 450 CB GLU A 28 2.977 3.168 0.859 1.00 0.00 C ATOM 451 CG GLU A 28 3.190 1.658 0.998 1.00 0.00 C ATOM 452 CD GLU A 28 3.969 1.366 2.281 1.00 0.00 C ATOM 453 OE1 GLU A 28 3.488 1.732 3.341 1.00 0.00 O ATOM 454 OE2 GLU A 28 5.036 0.782 2.182 1.00 0.00 O ATOM 0 H GLU A 28 0.237 1.963 -0.004 1.00 0.00 H new ATOM 0 HA GLU A 28 1.579 4.509 -0.141 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.871 3.634 0.445 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.811 3.613 1.840 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.228 1.145 1.020 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.735 1.276 0.135 1.00 0.00 H new ATOM 461 N PHE A 29 2.319 3.771 -2.395 1.00 0.00 N ATOM 462 CA PHE A 29 2.575 3.303 -3.786 1.00 0.00 C ATOM 463 C PHE A 29 4.000 2.757 -3.906 1.00 0.00 C ATOM 464 O PHE A 29 4.896 3.178 -3.203 1.00 0.00 O ATOM 465 CB PHE A 29 2.400 4.545 -4.661 1.00 0.00 C ATOM 466 CG PHE A 29 1.054 4.496 -5.345 1.00 0.00 C ATOM 467 CD1 PHE A 29 -0.101 4.848 -4.638 1.00 0.00 C ATOM 468 CD2 PHE A 29 0.963 4.097 -6.683 1.00 0.00 C ATOM 469 CE1 PHE A 29 -1.350 4.804 -5.271 1.00 0.00 C ATOM 470 CE2 PHE A 29 -0.286 4.053 -7.316 1.00 0.00 C ATOM 471 CZ PHE A 29 -1.441 4.406 -6.610 1.00 0.00 C ATOM 0 H PHE A 29 2.387 4.779 -2.255 1.00 0.00 H new ATOM 0 HA PHE A 29 1.901 2.499 -4.082 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.477 5.446 -4.052 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.196 4.594 -5.404 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.030 5.154 -3.605 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.855 3.823 -7.227 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.242 5.077 -4.726 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.357 3.747 -8.349 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.404 4.371 -7.098 1.00 0.00 H new ATOM 481 N THR A 30 4.215 1.821 -4.789 1.00 0.00 N ATOM 482 CA THR A 30 5.582 1.248 -4.951 1.00 0.00 C ATOM 483 C THR A 30 6.586 2.358 -5.273 1.00 0.00 C ATOM 484 O THR A 30 6.217 3.452 -5.650 1.00 0.00 O ATOM 485 CB THR A 30 5.471 0.270 -6.123 1.00 0.00 C ATOM 486 OG1 THR A 30 4.488 0.735 -7.039 1.00 0.00 O ATOM 487 CG2 THR A 30 5.075 -1.112 -5.600 1.00 0.00 C ATOM 0 H THR A 30 3.504 1.428 -5.405 1.00 0.00 H new ATOM 0 HA THR A 30 5.931 0.756 -4.043 1.00 0.00 H new ATOM 0 HB THR A 30 6.433 0.201 -6.631 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.928 1.182 -7.792 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.996 -1.808 -6.435 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.833 -1.468 -4.902 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.114 -1.046 -5.090 1.00 0.00 H new ATOM 495 N SER A 31 7.853 2.083 -5.128 1.00 0.00 N ATOM 496 CA SER A 31 8.881 3.119 -5.428 1.00 0.00 C ATOM 497 C SER A 31 9.093 3.231 -6.940 1.00 0.00 C ATOM 498 O SER A 31 8.698 2.366 -7.697 1.00 0.00 O ATOM 499 CB SER A 31 10.154 2.623 -4.743 1.00 0.00 C ATOM 500 OG SER A 31 10.669 1.510 -5.461 1.00 0.00 O ATOM 0 H SER A 31 8.221 1.185 -4.814 1.00 0.00 H new ATOM 0 HA SER A 31 8.587 4.107 -5.075 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.895 3.421 -4.705 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.940 2.339 -3.713 1.00 0.00 H new ATOM 0 HG SER A 31 9.986 0.809 -5.513 1.00 0.00 H new ATOM 506 N ASN A 32 9.712 4.289 -7.386 1.00 0.00 N ATOM 507 CA ASN A 32 9.947 4.453 -8.849 1.00 0.00 C ATOM 508 C ASN A 32 11.267 3.790 -9.250 1.00 0.00 C ATOM 509 O ASN A 32 12.125 4.405 -9.852 1.00 0.00 O ATOM 510 CB ASN A 32 10.015 5.964 -9.072 1.00 0.00 C ATOM 511 CG ASN A 32 8.596 6.532 -9.149 1.00 0.00 C ATOM 512 OD1 ASN A 32 7.815 6.372 -8.233 1.00 0.00 O ATOM 513 ND2 ASN A 32 8.228 7.197 -10.210 1.00 0.00 N ATOM 0 H ASN A 32 10.065 5.047 -6.802 1.00 0.00 H new ATOM 0 HA ASN A 32 9.164 3.988 -9.448 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.564 6.438 -8.259 1.00 0.00 H new ATOM 0 HB3 ASN A 32 10.556 6.183 -9.992 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.285 7.582 -10.269 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.883 7.332 -10.980 1.00 0.00 H new ATOM 520 N SER A 33 11.436 2.539 -8.920 1.00 0.00 N ATOM 521 CA SER A 33 12.699 1.833 -9.280 1.00 0.00 C ATOM 522 C SER A 33 12.496 0.317 -9.209 1.00 0.00 C ATOM 523 O SER A 33 13.383 -0.421 -8.829 1.00 0.00 O ATOM 524 CB SER A 33 13.716 2.288 -8.235 1.00 0.00 C ATOM 525 OG SER A 33 14.426 3.416 -8.730 1.00 0.00 O ATOM 0 H SER A 33 10.753 1.974 -8.416 1.00 0.00 H new ATOM 0 HA SER A 33 13.027 2.061 -10.294 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.209 2.543 -7.304 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.409 1.478 -8.009 1.00 0.00 H new ATOM 0 HG SER A 33 13.814 3.993 -9.234 1.00 0.00 H new ATOM 531 N CYS A 34 11.333 -0.150 -9.570 1.00 0.00 N ATOM 532 CA CYS A 34 11.069 -1.617 -9.521 1.00 0.00 C ATOM 533 C CYS A 34 10.722 -2.139 -10.919 1.00 0.00 C ATOM 534 O CYS A 34 10.774 -1.415 -11.893 1.00 0.00 O ATOM 535 CB CYS A 34 9.875 -1.769 -8.580 1.00 0.00 C ATOM 536 SG CYS A 34 10.369 -1.297 -6.905 1.00 0.00 S ATOM 0 H CYS A 34 10.553 0.420 -9.897 1.00 0.00 H new ATOM 0 HA CYS A 34 11.935 -2.183 -9.178 1.00 0.00 H new ATOM 0 HB2 CYS A 34 9.049 -1.143 -8.918 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.519 -2.799 -8.590 1.00 0.00 H new ATOM 541 N SER A 35 10.367 -3.390 -11.024 1.00 0.00 N ATOM 542 CA SER A 35 10.016 -3.955 -12.357 1.00 0.00 C ATOM 543 C SER A 35 8.550 -3.657 -12.684 1.00 0.00 C ATOM 544 O SER A 35 8.196 -3.406 -13.819 1.00 0.00 O ATOM 545 CB SER A 35 10.239 -5.460 -12.220 1.00 0.00 C ATOM 546 OG SER A 35 10.433 -6.026 -13.510 1.00 0.00 O ATOM 0 H SER A 35 10.305 -4.045 -10.245 1.00 0.00 H new ATOM 0 HA SER A 35 10.616 -3.527 -13.160 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.107 -5.655 -11.591 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.381 -5.923 -11.732 1.00 0.00 H new ATOM 0 HG SER A 35 10.578 -6.991 -13.425 1.00 0.00 H new ATOM 552 N GLN A 36 7.697 -3.680 -11.697 1.00 0.00 N ATOM 553 CA GLN A 36 6.255 -3.397 -11.950 1.00 0.00 C ATOM 554 C GLN A 36 5.709 -2.445 -10.883 1.00 0.00 C ATOM 555 O GLN A 36 6.070 -2.523 -9.725 1.00 0.00 O ATOM 556 CB GLN A 36 5.562 -4.757 -11.861 1.00 0.00 C ATOM 557 CG GLN A 36 4.987 -5.129 -13.230 1.00 0.00 C ATOM 558 CD GLN A 36 6.119 -5.590 -14.151 1.00 0.00 C ATOM 559 OE1 GLN A 36 6.303 -5.049 -15.224 1.00 0.00 O ATOM 560 NE2 GLN A 36 6.891 -6.574 -13.777 1.00 0.00 N ATOM 0 H GLN A 36 7.936 -3.882 -10.726 1.00 0.00 H new ATOM 0 HA GLN A 36 6.091 -2.919 -12.916 1.00 0.00 H new ATOM 0 HB2 GLN A 36 6.271 -5.517 -11.534 1.00 0.00 H new ATOM 0 HB3 GLN A 36 4.766 -4.723 -11.118 1.00 0.00 H new ATOM 0 HG2 GLN A 36 4.246 -5.921 -13.122 1.00 0.00 H new ATOM 0 HG3 GLN A 36 4.475 -4.271 -13.667 1.00 0.00 H new ATOM 0 HE21 GLN A 36 6.738 -7.029 -12.877 1.00 0.00 H new ATOM 0 HE22 GLN A 36 7.648 -6.888 -14.385 1.00 0.00 H new ATOM 569 N ARG A 37 4.844 -1.545 -11.263 1.00 0.00 N ATOM 570 CA ARG A 37 4.278 -0.591 -10.269 1.00 0.00 C ATOM 571 C ARG A 37 3.092 -1.226 -9.541 1.00 0.00 C ATOM 572 O ARG A 37 2.283 -1.914 -10.131 1.00 0.00 O ATOM 573 CB ARG A 37 3.822 0.616 -11.090 1.00 0.00 C ATOM 574 CG ARG A 37 4.962 1.633 -11.179 1.00 0.00 C ATOM 575 CD ARG A 37 4.386 3.023 -11.460 1.00 0.00 C ATOM 576 NE ARG A 37 5.549 3.838 -11.908 1.00 0.00 N ATOM 577 CZ ARG A 37 5.794 3.980 -13.181 1.00 0.00 C ATOM 578 NH1 ARG A 37 5.164 4.893 -13.870 1.00 0.00 N ATOM 579 NH2 ARG A 37 6.669 3.209 -13.767 1.00 0.00 N ATOM 0 H ARG A 37 4.505 -1.429 -12.218 1.00 0.00 H new ATOM 0 HA ARG A 37 5.005 -0.312 -9.506 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.525 0.298 -12.089 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.947 1.074 -10.628 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.527 1.644 -10.247 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.656 1.349 -11.970 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.613 2.982 -12.228 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.927 3.448 -10.567 1.00 0.00 H new ATOM 0 HE ARG A 37 6.154 4.285 -11.219 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.480 5.496 -13.413 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.356 5.004 -14.866 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.161 2.495 -13.229 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.861 3.320 -14.763 1.00 0.00 H new ATOM 593 N ALA A 38 2.984 -0.998 -8.259 1.00 0.00 N ATOM 594 CA ALA A 38 1.853 -1.586 -7.486 1.00 0.00 C ATOM 595 C ALA A 38 1.650 -0.821 -6.172 1.00 0.00 C ATOM 596 O ALA A 38 2.564 -0.224 -5.641 1.00 0.00 O ATOM 597 CB ALA A 38 2.271 -3.030 -7.205 1.00 0.00 C ATOM 0 H ALA A 38 3.632 -0.429 -7.714 1.00 0.00 H new ATOM 0 HA ALA A 38 0.911 -1.533 -8.032 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.487 -3.532 -6.637 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.428 -3.554 -8.148 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.196 -3.035 -6.629 1.00 0.00 H new ATOM 603 N VAL A 39 0.458 -0.841 -5.644 1.00 0.00 N ATOM 604 CA VAL A 39 0.197 -0.121 -4.363 1.00 0.00 C ATOM 605 C VAL A 39 0.405 -1.070 -3.181 1.00 0.00 C ATOM 606 O VAL A 39 0.422 -2.274 -3.338 1.00 0.00 O ATOM 607 CB VAL A 39 -1.264 0.322 -4.447 1.00 0.00 C ATOM 608 CG1 VAL A 39 -1.612 1.166 -3.220 1.00 0.00 C ATOM 609 CG2 VAL A 39 -1.473 1.154 -5.713 1.00 0.00 C ATOM 0 H VAL A 39 -0.347 -1.324 -6.043 1.00 0.00 H new ATOM 0 HA VAL A 39 0.868 0.725 -4.217 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.908 -0.557 -4.479 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.653 1.482 -3.279 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.463 0.574 -2.317 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.967 2.044 -3.188 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.515 1.470 -5.773 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.829 2.033 -5.682 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.225 0.553 -6.588 1.00 0.00 H new ATOM 619 N ILE A 40 0.572 -0.543 -1.999 1.00 0.00 N ATOM 620 CA ILE A 40 0.789 -1.427 -0.823 1.00 0.00 C ATOM 621 C ILE A 40 -0.071 -0.977 0.365 1.00 0.00 C ATOM 622 O ILE A 40 -0.100 0.184 0.724 1.00 0.00 O ATOM 623 CB ILE A 40 2.277 -1.276 -0.503 1.00 0.00 C ATOM 624 CG1 ILE A 40 3.105 -1.907 -1.625 1.00 0.00 C ATOM 625 CG2 ILE A 40 2.598 -1.978 0.818 1.00 0.00 C ATOM 626 CD1 ILE A 40 3.897 -0.819 -2.351 1.00 0.00 C ATOM 0 H ILE A 40 0.567 0.457 -1.799 1.00 0.00 H new ATOM 0 HA ILE A 40 0.510 -2.461 -1.025 1.00 0.00 H new ATOM 0 HB ILE A 40 2.520 -0.217 -0.417 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.785 -2.653 -1.214 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.451 -2.425 -2.327 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.659 -1.867 1.041 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.010 -1.531 1.620 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.353 -3.037 0.736 1.00 0.00 H new ATOM 0 HD11 ILE A 40 4.486 -1.270 -3.150 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.208 -0.089 -2.776 1.00 0.00 H new ATOM 0 HD13 ILE A 40 4.563 -0.321 -1.646 1.00 0.00 H new ATOM 638 N PHE A 41 -0.746 -1.902 0.991 1.00 0.00 N ATOM 639 CA PHE A 41 -1.578 -1.560 2.176 1.00 0.00 C ATOM 640 C PHE A 41 -0.832 -2.014 3.428 1.00 0.00 C ATOM 641 O PHE A 41 -0.427 -3.156 3.528 1.00 0.00 O ATOM 642 CB PHE A 41 -2.872 -2.363 2.011 1.00 0.00 C ATOM 643 CG PHE A 41 -3.628 -1.883 0.797 1.00 0.00 C ATOM 644 CD1 PHE A 41 -4.053 -0.553 0.716 1.00 0.00 C ATOM 645 CD2 PHE A 41 -3.911 -2.773 -0.245 1.00 0.00 C ATOM 646 CE1 PHE A 41 -4.762 -0.111 -0.407 1.00 0.00 C ATOM 647 CE2 PHE A 41 -4.619 -2.332 -1.370 1.00 0.00 C ATOM 648 CZ PHE A 41 -5.045 -1.002 -1.451 1.00 0.00 C ATOM 0 H PHE A 41 -0.756 -2.888 0.729 1.00 0.00 H new ATOM 0 HA PHE A 41 -1.784 -0.493 2.261 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -2.641 -3.423 1.909 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.492 -2.256 2.901 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.834 0.133 1.520 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -3.583 -3.800 -0.182 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -5.091 0.916 -0.469 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -4.836 -3.019 -2.175 1.00 0.00 H new ATOM 0 HZ PHE A 41 -5.592 -0.662 -2.318 1.00 0.00 H new ATOM 658 N THR A 42 -0.626 -1.146 4.377 1.00 0.00 N ATOM 659 CA THR A 42 0.117 -1.574 5.593 1.00 0.00 C ATOM 660 C THR A 42 -0.834 -1.759 6.774 1.00 0.00 C ATOM 661 O THR A 42 -1.915 -1.204 6.815 1.00 0.00 O ATOM 662 CB THR A 42 1.132 -0.465 5.866 1.00 0.00 C ATOM 663 OG1 THR A 42 1.866 -0.776 7.042 1.00 0.00 O ATOM 664 CG2 THR A 42 0.403 0.860 6.054 1.00 0.00 C ATOM 0 H THR A 42 -0.934 -0.174 4.365 1.00 0.00 H new ATOM 0 HA THR A 42 0.610 -2.535 5.448 1.00 0.00 H new ATOM 0 HB THR A 42 1.816 -0.383 5.022 1.00 0.00 H new ATOM 0 HG1 THR A 42 2.519 -0.066 7.217 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.128 1.650 6.249 1.00 0.00 H new ATOM 0 HG22 THR A 42 -0.159 1.098 5.151 1.00 0.00 H new ATOM 0 HG23 THR A 42 -0.283 0.781 6.897 1.00 0.00 H new ATOM 672 N THR A 43 -0.436 -2.554 7.728 1.00 0.00 N ATOM 673 CA THR A 43 -1.309 -2.810 8.907 1.00 0.00 C ATOM 674 C THR A 43 -0.853 -1.994 10.119 1.00 0.00 C ATOM 675 O THR A 43 -0.015 -1.120 10.018 1.00 0.00 O ATOM 676 CB THR A 43 -1.160 -4.307 9.184 1.00 0.00 C ATOM 677 OG1 THR A 43 0.219 -4.640 9.241 1.00 0.00 O ATOM 678 CG2 THR A 43 -1.835 -5.104 8.066 1.00 0.00 C ATOM 0 H THR A 43 0.461 -3.040 7.741 1.00 0.00 H new ATOM 0 HA THR A 43 -2.343 -2.522 8.716 1.00 0.00 H new ATOM 0 HB THR A 43 -1.632 -4.551 10.136 1.00 0.00 H new ATOM 0 HG1 THR A 43 0.371 -5.283 9.965 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.728 -6.171 8.264 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.893 -4.847 8.024 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.365 -4.863 7.113 1.00 0.00 H new ATOM 686 N LYS A 44 -1.409 -2.277 11.268 1.00 0.00 N ATOM 687 CA LYS A 44 -1.025 -1.527 12.496 1.00 0.00 C ATOM 688 C LYS A 44 0.267 -2.099 13.084 1.00 0.00 C ATOM 689 O LYS A 44 0.978 -1.435 13.812 1.00 0.00 O ATOM 690 CB LYS A 44 -2.191 -1.731 13.462 1.00 0.00 C ATOM 691 CG LYS A 44 -3.163 -0.556 13.344 1.00 0.00 C ATOM 692 CD LYS A 44 -2.530 0.695 13.957 1.00 0.00 C ATOM 693 CE LYS A 44 -3.549 1.836 13.955 1.00 0.00 C ATOM 694 NZ LYS A 44 -4.165 1.806 15.310 1.00 0.00 N ATOM 0 H LYS A 44 -2.116 -2.999 11.407 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.840 -0.472 12.296 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.705 -2.666 13.237 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.821 -1.809 14.484 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.408 -0.377 12.297 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.097 -0.791 13.854 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.202 0.488 14.976 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.645 0.983 13.390 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.068 2.795 13.762 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.299 1.694 13.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -4.876 2.561 15.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.622 0.884 15.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.428 1.951 16.030 1.00 0.00 H new ATOM 708 N ARG A 45 0.573 -3.330 12.777 1.00 0.00 N ATOM 709 CA ARG A 45 1.816 -3.949 13.318 1.00 0.00 C ATOM 710 C ARG A 45 3.032 -3.541 12.479 1.00 0.00 C ATOM 711 O ARG A 45 4.164 -3.718 12.885 1.00 0.00 O ATOM 712 CB ARG A 45 1.581 -5.457 13.222 1.00 0.00 C ATOM 713 CG ARG A 45 1.250 -6.013 14.609 1.00 0.00 C ATOM 714 CD ARG A 45 1.823 -7.425 14.743 1.00 0.00 C ATOM 715 NE ARG A 45 1.005 -8.072 15.806 1.00 0.00 N ATOM 716 CZ ARG A 45 1.236 -7.804 17.062 1.00 0.00 C ATOM 717 NH1 ARG A 45 2.446 -7.904 17.540 1.00 0.00 N ATOM 718 NH2 ARG A 45 0.255 -7.436 17.841 1.00 0.00 N ATOM 0 H ARG A 45 0.015 -3.934 12.174 1.00 0.00 H new ATOM 0 HA ARG A 45 2.020 -3.629 14.340 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.764 -5.665 12.531 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.468 -5.949 12.824 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.666 -5.365 15.381 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.170 -6.032 14.757 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.752 -7.971 13.802 1.00 0.00 H new ATOM 0 HD3 ARG A 45 2.878 -7.399 15.017 1.00 0.00 H new ATOM 0 HE ARG A 45 0.264 -8.725 15.552 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.212 -8.192 16.932 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.625 -7.694 18.522 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.691 -7.358 17.468 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.435 -7.226 18.823 1.00 0.00 H new ATOM 732 N GLY A 46 2.813 -3.000 11.310 1.00 0.00 N ATOM 733 CA GLY A 46 3.962 -2.588 10.454 1.00 0.00 C ATOM 734 C GLY A 46 4.070 -3.514 9.236 1.00 0.00 C ATOM 735 O GLY A 46 4.944 -3.356 8.407 1.00 0.00 O ATOM 0 H GLY A 46 1.890 -2.826 10.912 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.830 -1.557 10.126 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.886 -2.623 11.031 1.00 0.00 H new ATOM 739 N LYS A 47 3.194 -4.478 9.115 1.00 0.00 N ATOM 740 CA LYS A 47 3.259 -5.399 7.945 1.00 0.00 C ATOM 741 C LYS A 47 2.712 -4.697 6.699 1.00 0.00 C ATOM 742 O LYS A 47 1.634 -4.138 6.717 1.00 0.00 O ATOM 743 CB LYS A 47 2.375 -6.585 8.327 1.00 0.00 C ATOM 744 CG LYS A 47 3.114 -7.892 8.029 1.00 0.00 C ATOM 745 CD LYS A 47 2.420 -9.046 8.753 1.00 0.00 C ATOM 746 CE LYS A 47 3.446 -10.131 9.084 1.00 0.00 C ATOM 747 NZ LYS A 47 2.832 -11.400 8.604 1.00 0.00 N ATOM 0 H LYS A 47 2.439 -4.666 9.775 1.00 0.00 H new ATOM 0 HA LYS A 47 4.278 -5.711 7.715 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.117 -6.534 9.385 1.00 0.00 H new ATOM 0 HB3 LYS A 47 1.439 -6.549 7.769 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.128 -8.078 6.955 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.152 -7.817 8.353 1.00 0.00 H new ATOM 0 HD2 LYS A 47 1.949 -8.685 9.667 1.00 0.00 H new ATOM 0 HD3 LYS A 47 1.628 -9.458 8.128 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.397 -9.940 8.587 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.648 -10.170 10.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 3.478 -12.192 8.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 1.932 -11.559 9.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 2.658 -11.336 7.581 1.00 0.00 H new ATOM 761 N LYS A 48 3.444 -4.718 5.621 1.00 0.00 N ATOM 762 CA LYS A 48 2.959 -4.046 4.381 1.00 0.00 C ATOM 763 C LYS A 48 2.577 -5.084 3.323 1.00 0.00 C ATOM 764 O LYS A 48 3.325 -5.996 3.034 1.00 0.00 O ATOM 765 CB LYS A 48 4.136 -3.199 3.897 1.00 0.00 C ATOM 766 CG LYS A 48 4.613 -2.278 5.023 1.00 0.00 C ATOM 767 CD LYS A 48 4.933 -0.894 4.454 1.00 0.00 C ATOM 768 CE LYS A 48 6.051 -0.250 5.277 1.00 0.00 C ATOM 769 NZ LYS A 48 5.476 -0.087 6.641 1.00 0.00 N ATOM 0 H LYS A 48 4.355 -5.170 5.543 1.00 0.00 H new ATOM 0 HA LYS A 48 2.071 -3.442 4.566 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.952 -3.845 3.574 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.837 -2.606 3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.844 -2.197 5.791 1.00 0.00 H new ATOM 0 HG3 LYS A 48 5.498 -2.699 5.501 1.00 0.00 H new ATOM 0 HD2 LYS A 48 5.238 -0.979 3.411 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.043 -0.265 4.476 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.941 -0.879 5.296 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.349 0.710 4.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.998 0.654 7.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.475 0.184 6.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.553 -0.985 7.160 1.00 0.00 H new ATOM 783 N VAL A 49 1.417 -4.947 2.741 1.00 0.00 N ATOM 784 CA VAL A 49 0.987 -5.925 1.696 1.00 0.00 C ATOM 785 C VAL A 49 0.887 -5.234 0.333 1.00 0.00 C ATOM 786 O VAL A 49 0.269 -4.198 0.194 1.00 0.00 O ATOM 787 CB VAL A 49 -0.387 -6.413 2.155 1.00 0.00 C ATOM 788 CG1 VAL A 49 -0.916 -7.457 1.168 1.00 0.00 C ATOM 789 CG2 VAL A 49 -0.266 -7.042 3.544 1.00 0.00 C ATOM 0 H VAL A 49 0.749 -4.203 2.942 1.00 0.00 H new ATOM 0 HA VAL A 49 1.694 -6.747 1.582 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.076 -5.570 2.195 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.896 -7.804 1.496 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.002 -7.010 0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.227 -8.301 1.127 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -1.245 -7.390 3.872 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.424 -7.885 3.503 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.110 -6.300 4.248 1.00 0.00 H new ATOM 799 N CYS A 50 1.494 -5.801 -0.677 1.00 0.00 N ATOM 800 CA CYS A 50 1.438 -5.178 -2.032 1.00 0.00 C ATOM 801 C CYS A 50 0.110 -5.510 -2.722 1.00 0.00 C ATOM 802 O CYS A 50 -0.506 -6.521 -2.452 1.00 0.00 O ATOM 803 CB CYS A 50 2.608 -5.796 -2.800 1.00 0.00 C ATOM 804 SG CYS A 50 4.135 -4.920 -2.384 1.00 0.00 S ATOM 0 H CYS A 50 2.026 -6.669 -0.622 1.00 0.00 H new ATOM 0 HA CYS A 50 1.505 -4.091 -1.986 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.703 -6.853 -2.550 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.424 -5.738 -3.873 1.00 0.00 H new ATOM 809 N THR A 51 -0.330 -4.663 -3.614 1.00 0.00 N ATOM 810 CA THR A 51 -1.615 -4.920 -4.330 1.00 0.00 C ATOM 811 C THR A 51 -1.575 -4.281 -5.722 1.00 0.00 C ATOM 812 O THR A 51 -0.623 -3.618 -6.084 1.00 0.00 O ATOM 813 CB THR A 51 -2.706 -4.265 -3.474 1.00 0.00 C ATOM 814 OG1 THR A 51 -2.142 -3.228 -2.681 1.00 0.00 O ATOM 815 CG2 THR A 51 -3.345 -5.317 -2.564 1.00 0.00 C ATOM 0 H THR A 51 0.147 -3.801 -3.879 1.00 0.00 H new ATOM 0 HA THR A 51 -1.799 -5.986 -4.465 1.00 0.00 H new ATOM 0 HB THR A 51 -3.467 -3.841 -4.129 1.00 0.00 H new ATOM 0 HG1 THR A 51 -2.689 -3.096 -1.879 1.00 0.00 H new ATOM 0 HG21 THR A 51 -4.120 -4.850 -1.956 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.787 -6.105 -3.174 1.00 0.00 H new ATOM 0 HG23 THR A 51 -2.583 -5.746 -1.913 1.00 0.00 H new ATOM 823 N HIS A 52 -2.602 -4.473 -6.505 1.00 0.00 N ATOM 824 CA HIS A 52 -2.619 -3.877 -7.870 1.00 0.00 C ATOM 825 C HIS A 52 -3.469 -2.597 -7.878 1.00 0.00 C ATOM 826 O HIS A 52 -4.519 -2.553 -7.268 1.00 0.00 O ATOM 827 CB HIS A 52 -3.249 -4.946 -8.763 1.00 0.00 C ATOM 828 CG HIS A 52 -2.431 -5.101 -10.016 1.00 0.00 C ATOM 829 ND1 HIS A 52 -1.460 -6.081 -10.149 1.00 0.00 N ATOM 830 CD2 HIS A 52 -2.426 -4.406 -11.201 1.00 0.00 C ATOM 831 CE1 HIS A 52 -0.917 -5.951 -11.373 1.00 0.00 C ATOM 832 NE2 HIS A 52 -1.469 -4.946 -12.056 1.00 0.00 N ATOM 0 H HIS A 52 -3.429 -5.017 -6.258 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.622 -3.599 -8.212 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.301 -5.896 -8.230 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.272 -4.667 -9.016 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -1.204 -6.775 -9.447 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.067 -3.568 -11.434 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.130 -6.583 -11.756 1.00 0.00 H new ATOM 840 N PRO A 53 -2.989 -1.591 -8.570 1.00 0.00 N ATOM 841 CA PRO A 53 -3.726 -0.304 -8.645 1.00 0.00 C ATOM 842 C PRO A 53 -4.950 -0.433 -9.557 1.00 0.00 C ATOM 843 O PRO A 53 -5.926 0.273 -9.402 1.00 0.00 O ATOM 844 CB PRO A 53 -2.706 0.658 -9.247 1.00 0.00 C ATOM 845 CG PRO A 53 -1.759 -0.209 -10.016 1.00 0.00 C ATOM 846 CD PRO A 53 -1.734 -1.552 -9.334 1.00 0.00 C ATOM 0 HA PRO A 53 -4.103 0.026 -7.677 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -3.188 1.388 -9.897 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.186 1.218 -8.470 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -2.083 -0.309 -11.052 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.762 0.232 -10.035 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -1.683 -2.365 -10.058 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -0.867 -1.651 -8.681 1.00 0.00 H new ATOM 854 N ARG A 54 -4.904 -1.324 -10.509 1.00 0.00 N ATOM 855 CA ARG A 54 -6.064 -1.490 -11.433 1.00 0.00 C ATOM 856 C ARG A 54 -7.277 -2.038 -10.676 1.00 0.00 C ATOM 857 O ARG A 54 -8.374 -1.532 -10.794 1.00 0.00 O ATOM 858 CB ARG A 54 -5.592 -2.493 -12.485 1.00 0.00 C ATOM 859 CG ARG A 54 -4.854 -1.754 -13.603 1.00 0.00 C ATOM 860 CD ARG A 54 -5.578 -1.982 -14.932 1.00 0.00 C ATOM 861 NE ARG A 54 -4.812 -3.067 -15.606 1.00 0.00 N ATOM 862 CZ ARG A 54 -5.273 -3.612 -16.698 1.00 0.00 C ATOM 863 NH1 ARG A 54 -6.266 -4.458 -16.636 1.00 0.00 N ATOM 864 NH2 ARG A 54 -4.743 -3.312 -17.852 1.00 0.00 N ATOM 0 H ARG A 54 -4.114 -1.944 -10.688 1.00 0.00 H new ATOM 0 HA ARG A 54 -6.372 -0.544 -11.878 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.934 -3.232 -12.028 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -6.445 -3.035 -12.894 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.808 -0.688 -13.380 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -3.826 -2.110 -13.671 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.616 -2.273 -14.771 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -5.591 -1.074 -15.535 1.00 0.00 H new ATOM 0 HE ARG A 54 -3.926 -3.384 -15.213 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -6.681 -4.692 -15.734 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -6.627 -4.884 -17.489 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -3.968 -2.651 -17.901 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -5.104 -3.739 -18.705 1.00 0.00 H new ATOM 878 N LYS A 55 -7.088 -3.072 -9.902 1.00 0.00 N ATOM 879 CA LYS A 55 -8.232 -3.656 -9.140 1.00 0.00 C ATOM 880 C LYS A 55 -8.990 -2.564 -8.380 1.00 0.00 C ATOM 881 O LYS A 55 -8.425 -1.837 -7.588 1.00 0.00 O ATOM 882 CB LYS A 55 -7.593 -4.643 -8.173 1.00 0.00 C ATOM 883 CG LYS A 55 -7.556 -6.022 -8.832 1.00 0.00 C ATOM 884 CD LYS A 55 -6.594 -6.924 -8.068 1.00 0.00 C ATOM 885 CE LYS A 55 -5.480 -7.394 -9.006 1.00 0.00 C ATOM 886 NZ LYS A 55 -5.974 -8.680 -9.574 1.00 0.00 N ATOM 0 H LYS A 55 -6.192 -3.539 -9.763 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.960 -4.136 -9.794 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.584 -4.320 -7.916 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.162 -4.683 -7.244 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -8.554 -6.460 -8.840 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -7.240 -5.932 -9.871 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -6.168 -6.385 -7.222 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -7.129 -7.783 -7.662 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.290 -6.662 -9.791 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.543 -7.534 -8.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -5.264 -9.066 -10.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.140 -9.359 -8.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.864 -8.514 -10.087 1.00 0.00 H new ATOM 900 N LYS A 56 -10.267 -2.444 -8.622 1.00 0.00 N ATOM 901 CA LYS A 56 -11.067 -1.398 -7.921 1.00 0.00 C ATOM 902 C LYS A 56 -10.988 -1.586 -6.403 1.00 0.00 C ATOM 903 O LYS A 56 -10.987 -0.631 -5.650 1.00 0.00 O ATOM 904 CB LYS A 56 -12.501 -1.601 -8.410 1.00 0.00 C ATOM 905 CG LYS A 56 -13.222 -0.253 -8.451 1.00 0.00 C ATOM 906 CD LYS A 56 -14.724 -0.470 -8.261 1.00 0.00 C ATOM 907 CE LYS A 56 -15.279 -1.269 -9.442 1.00 0.00 C ATOM 908 NZ LYS A 56 -16.753 -1.310 -9.221 1.00 0.00 N ATOM 0 H LYS A 56 -10.792 -3.025 -9.275 1.00 0.00 H new ATOM 0 HA LYS A 56 -10.699 -0.394 -8.132 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -12.498 -2.054 -9.401 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -13.029 -2.288 -7.748 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -12.837 0.401 -7.669 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -13.033 0.243 -9.403 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -14.910 -1.003 -7.329 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -15.234 0.490 -8.186 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -15.035 -0.791 -10.391 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -14.856 -2.273 -9.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -17.205 -1.842 -9.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -16.955 -1.776 -8.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -17.129 -0.340 -9.203 1.00 0.00 H new ATOM 922 N TRP A 57 -10.923 -2.806 -5.943 1.00 0.00 N ATOM 923 CA TRP A 57 -10.848 -3.040 -4.474 1.00 0.00 C ATOM 924 C TRP A 57 -9.614 -2.322 -3.894 1.00 0.00 C ATOM 925 O TRP A 57 -9.657 -1.766 -2.815 1.00 0.00 O ATOM 926 CB TRP A 57 -10.791 -4.582 -4.323 1.00 0.00 C ATOM 927 CG TRP A 57 -9.425 -5.066 -3.921 1.00 0.00 C ATOM 928 CD1 TRP A 57 -8.539 -5.665 -4.747 1.00 0.00 C ATOM 929 CD2 TRP A 57 -8.787 -4.996 -2.614 1.00 0.00 C ATOM 930 NE1 TRP A 57 -7.395 -5.969 -4.029 1.00 0.00 N ATOM 931 CE2 TRP A 57 -7.500 -5.576 -2.709 1.00 0.00 C ATOM 932 CE3 TRP A 57 -9.196 -4.491 -1.366 1.00 0.00 C ATOM 933 CZ2 TRP A 57 -6.650 -5.653 -1.606 1.00 0.00 C ATOM 934 CZ3 TRP A 57 -8.342 -4.567 -0.254 1.00 0.00 C ATOM 935 CH2 TRP A 57 -7.071 -5.146 -0.374 1.00 0.00 C ATOM 0 H TRP A 57 -10.919 -3.648 -6.519 1.00 0.00 H new ATOM 0 HA TRP A 57 -11.697 -2.639 -3.921 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -11.520 -4.899 -3.578 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -11.076 -5.048 -5.266 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -8.697 -5.872 -5.795 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -6.575 -6.427 -4.426 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -10.173 -4.042 -1.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -5.672 -6.102 -1.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -8.666 -4.177 0.699 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -6.418 -5.200 0.485 1.00 0.00 H new ATOM 946 N VAL A 58 -8.523 -2.327 -4.611 1.00 0.00 N ATOM 947 CA VAL A 58 -7.299 -1.641 -4.104 1.00 0.00 C ATOM 948 C VAL A 58 -7.528 -0.131 -4.081 1.00 0.00 C ATOM 949 O VAL A 58 -7.310 0.524 -3.081 1.00 0.00 O ATOM 950 CB VAL A 58 -6.198 -1.997 -5.100 1.00 0.00 C ATOM 951 CG1 VAL A 58 -4.862 -1.439 -4.606 1.00 0.00 C ATOM 952 CG2 VAL A 58 -6.096 -3.519 -5.230 1.00 0.00 C ATOM 0 H VAL A 58 -8.426 -2.774 -5.522 1.00 0.00 H new ATOM 0 HA VAL A 58 -7.041 -1.948 -3.090 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.437 -1.565 -6.072 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -4.076 -1.693 -5.317 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -4.932 -0.355 -4.515 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -4.625 -1.870 -3.634 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -5.310 -3.772 -5.941 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -5.859 -3.952 -4.258 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -7.047 -3.919 -5.583 1.00 0.00 H new ATOM 962 N GLN A 59 -7.984 0.426 -5.171 1.00 0.00 N ATOM 963 CA GLN A 59 -8.244 1.888 -5.199 1.00 0.00 C ATOM 964 C GLN A 59 -9.270 2.226 -4.120 1.00 0.00 C ATOM 965 O GLN A 59 -9.310 3.324 -3.602 1.00 0.00 O ATOM 966 CB GLN A 59 -8.808 2.169 -6.593 1.00 0.00 C ATOM 967 CG GLN A 59 -7.770 1.786 -7.649 1.00 0.00 C ATOM 968 CD GLN A 59 -6.874 2.990 -7.945 1.00 0.00 C ATOM 969 OE1 GLN A 59 -5.664 2.893 -7.876 1.00 0.00 O ATOM 970 NE2 GLN A 59 -7.419 4.129 -8.273 1.00 0.00 N ATOM 0 H GLN A 59 -8.186 -0.070 -6.039 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.352 2.485 -5.008 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -9.726 1.601 -6.747 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -9.066 3.224 -6.687 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.168 0.949 -7.295 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -8.268 1.457 -8.561 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -8.434 4.211 -8.331 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -6.830 4.938 -8.471 1.00 0.00 H new ATOM 979 N LYS A 60 -10.094 1.275 -3.773 1.00 0.00 N ATOM 980 CA LYS A 60 -11.112 1.523 -2.721 1.00 0.00 C ATOM 981 C LYS A 60 -10.427 1.609 -1.355 1.00 0.00 C ATOM 982 O LYS A 60 -10.835 2.360 -0.490 1.00 0.00 O ATOM 983 CB LYS A 60 -12.049 0.315 -2.782 1.00 0.00 C ATOM 984 CG LYS A 60 -13.310 0.604 -1.966 1.00 0.00 C ATOM 985 CD LYS A 60 -14.508 -0.094 -2.613 1.00 0.00 C ATOM 986 CE LYS A 60 -15.798 0.360 -1.927 1.00 0.00 C ATOM 987 NZ LYS A 60 -16.760 0.600 -3.037 1.00 0.00 N ATOM 0 H LYS A 60 -10.104 0.337 -4.175 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.653 2.458 -2.871 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -12.314 0.100 -3.817 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -11.545 -0.569 -2.391 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -13.181 0.254 -0.942 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -13.485 1.679 -1.916 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -14.548 0.141 -3.677 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -14.401 -1.175 -2.529 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -16.169 -0.401 -1.241 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -15.636 1.265 -1.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -17.671 0.915 -2.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -16.383 1.334 -3.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -16.899 -0.281 -3.572 1.00 0.00 H new ATOM 1001 N TYR A 61 -9.380 0.851 -1.157 1.00 0.00 N ATOM 1002 CA TYR A 61 -8.666 0.896 0.150 1.00 0.00 C ATOM 1003 C TYR A 61 -7.650 2.035 0.144 1.00 0.00 C ATOM 1004 O TYR A 61 -7.445 2.699 1.137 1.00 0.00 O ATOM 1005 CB TYR A 61 -7.968 -0.460 0.278 1.00 0.00 C ATOM 1006 CG TYR A 61 -8.809 -1.375 1.137 1.00 0.00 C ATOM 1007 CD1 TYR A 61 -9.931 -2.010 0.593 1.00 0.00 C ATOM 1008 CD2 TYR A 61 -8.468 -1.586 2.480 1.00 0.00 C ATOM 1009 CE1 TYR A 61 -10.713 -2.856 1.389 1.00 0.00 C ATOM 1010 CE2 TYR A 61 -9.250 -2.433 3.276 1.00 0.00 C ATOM 1011 CZ TYR A 61 -10.372 -3.067 2.731 1.00 0.00 C ATOM 1012 OH TYR A 61 -11.143 -3.900 3.516 1.00 0.00 O ATOM 0 H TYR A 61 -8.990 0.205 -1.843 1.00 0.00 H new ATOM 0 HA TYR A 61 -9.341 1.074 0.987 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -7.821 -0.901 -0.708 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -6.980 -0.333 0.721 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -10.194 -1.847 -0.442 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -7.603 -1.096 2.901 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -11.579 -3.346 0.968 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -8.987 -2.597 4.311 1.00 0.00 H new ATOM 0 HH TYR A 61 -11.395 -3.432 4.339 1.00 0.00 H new ATOM 1022 N ILE A 62 -7.021 2.275 -0.971 1.00 0.00 N ATOM 1023 CA ILE A 62 -6.031 3.386 -1.033 1.00 0.00 C ATOM 1024 C ILE A 62 -6.729 4.702 -0.689 1.00 0.00 C ATOM 1025 O ILE A 62 -6.179 5.553 -0.017 1.00 0.00 O ATOM 1026 CB ILE A 62 -5.532 3.399 -2.478 1.00 0.00 C ATOM 1027 CG1 ILE A 62 -4.785 2.096 -2.770 1.00 0.00 C ATOM 1028 CG2 ILE A 62 -4.586 4.584 -2.680 1.00 0.00 C ATOM 1029 CD1 ILE A 62 -4.585 1.949 -4.278 1.00 0.00 C ATOM 0 H ILE A 62 -7.148 1.753 -1.838 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.208 3.258 -0.330 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.381 3.492 -3.155 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -3.820 2.096 -2.263 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.348 1.247 -2.383 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.230 4.594 -3.710 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.117 5.513 -2.471 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -3.737 4.491 -2.003 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -4.053 1.021 -4.486 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -5.556 1.929 -4.774 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -4.004 2.792 -4.652 1.00 0.00 H new ATOM 1041 N SER A 63 -7.946 4.869 -1.135 1.00 0.00 N ATOM 1042 CA SER A 63 -8.688 6.122 -0.823 1.00 0.00 C ATOM 1043 C SER A 63 -9.189 6.072 0.622 1.00 0.00 C ATOM 1044 O SER A 63 -9.103 7.039 1.353 1.00 0.00 O ATOM 1045 CB SER A 63 -9.863 6.148 -1.801 1.00 0.00 C ATOM 1046 OG SER A 63 -9.512 6.927 -2.937 1.00 0.00 O ATOM 0 H SER A 63 -8.457 4.192 -1.701 1.00 0.00 H new ATOM 0 HA SER A 63 -8.067 7.012 -0.922 1.00 0.00 H new ATOM 0 HB2 SER A 63 -10.119 5.134 -2.107 1.00 0.00 H new ATOM 0 HB3 SER A 63 -10.745 6.567 -1.317 1.00 0.00 H new ATOM 0 HG SER A 63 -10.263 6.944 -3.567 1.00 0.00 H new ATOM 1052 N LEU A 64 -9.704 4.949 1.039 1.00 0.00 N ATOM 1053 CA LEU A 64 -10.203 4.833 2.439 1.00 0.00 C ATOM 1054 C LEU A 64 -9.030 4.933 3.419 1.00 0.00 C ATOM 1055 O LEU A 64 -9.149 5.500 4.487 1.00 0.00 O ATOM 1056 CB LEU A 64 -10.863 3.455 2.515 1.00 0.00 C ATOM 1057 CG LEU A 64 -12.215 3.499 1.797 1.00 0.00 C ATOM 1058 CD1 LEU A 64 -12.703 2.073 1.534 1.00 0.00 C ATOM 1059 CD2 LEU A 64 -13.236 4.231 2.672 1.00 0.00 C ATOM 0 H LEU A 64 -9.801 4.107 0.472 1.00 0.00 H new ATOM 0 HA LEU A 64 -10.903 5.626 2.700 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -10.219 2.705 2.056 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -11.001 3.162 3.556 1.00 0.00 H new ATOM 0 HG LEU A 64 -12.103 4.026 0.849 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -13.665 2.106 1.023 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -11.979 1.550 0.910 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -12.813 1.546 2.482 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -14.198 4.262 2.160 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -13.346 3.705 3.620 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -12.892 5.248 2.859 1.00 0.00 H new ATOM 1071 N LEU A 65 -7.893 4.395 3.061 1.00 0.00 N ATOM 1072 CA LEU A 65 -6.712 4.473 3.972 1.00 0.00 C ATOM 1073 C LEU A 65 -6.042 5.846 3.845 1.00 0.00 C ATOM 1074 O LEU A 65 -4.860 5.946 3.585 1.00 0.00 O ATOM 1075 CB LEU A 65 -5.751 3.373 3.497 1.00 0.00 C ATOM 1076 CG LEU A 65 -6.115 2.030 4.145 1.00 0.00 C ATOM 1077 CD1 LEU A 65 -5.083 0.971 3.740 1.00 0.00 C ATOM 1078 CD2 LEU A 65 -6.111 2.173 5.668 1.00 0.00 C ATOM 0 H LEU A 65 -7.731 3.907 2.180 1.00 0.00 H new ATOM 0 HA LEU A 65 -6.995 4.340 5.016 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.797 3.285 2.412 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -4.726 3.641 3.752 1.00 0.00 H new ATOM 0 HG LEU A 65 -7.107 1.728 3.809 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.341 0.017 4.200 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -5.080 0.862 2.655 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -4.093 1.280 4.076 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -6.370 1.217 6.124 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.119 2.478 6.002 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.841 2.926 5.965 1.00 0.00 H new