USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 205 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 Single : A 10 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00716) USER MOD Single : A 13 SER OG : rot -22:sc= 0.0482 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 134:sc= 0.0509 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N LEU A 6 4.511 -10.407 10.533 1.00 0.00 N ATOM 84 CA LEU A 6 3.221 -11.039 10.224 1.00 0.00 C ATOM 85 C LEU A 6 2.241 -10.057 9.562 1.00 0.00 C ATOM 86 O LEU A 6 1.499 -10.431 8.653 1.00 0.00 O ATOM 87 CB LEU A 6 2.624 -11.613 11.517 1.00 0.00 C ATOM 88 CG LEU A 6 3.471 -12.726 12.166 1.00 0.00 C ATOM 89 CD1 LEU A 6 2.915 -13.056 13.550 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.474 -14.009 11.330 1.00 0.00 C ATOM 0 HA LEU A 6 3.392 -11.841 9.506 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.497 -10.803 12.236 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.631 -12.007 11.301 1.00 0.00 H new ATOM 0 HG LEU A 6 4.493 -12.354 12.234 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.516 -13.843 14.005 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.948 -12.165 14.177 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.884 -13.396 13.456 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.083 -14.765 11.826 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.453 -14.377 11.225 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.888 -13.800 10.344 1.00 0.00 H new ATOM 102 N GLU A 7 2.253 -8.789 9.982 1.00 0.00 N ATOM 103 CA GLU A 7 1.459 -7.698 9.389 1.00 0.00 C ATOM 104 C GLU A 7 2.010 -7.195 8.037 1.00 0.00 C ATOM 105 O GLU A 7 1.416 -6.312 7.425 1.00 0.00 O ATOM 106 CB GLU A 7 1.349 -6.527 10.381 1.00 0.00 C ATOM 107 CG GLU A 7 0.659 -6.886 11.711 1.00 0.00 C ATOM 108 CD GLU A 7 -0.805 -7.348 11.545 1.00 0.00 C ATOM 109 OE1 GLU A 7 -1.557 -6.757 10.732 1.00 0.00 O ATOM 110 OE2 GLU A 7 -1.226 -8.294 12.255 1.00 0.00 O ATOM 0 H GLU A 7 2.829 -8.480 10.765 1.00 0.00 H new ATOM 0 HA GLU A 7 0.472 -8.113 9.184 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.350 -6.151 10.594 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.798 -5.715 9.907 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.227 -7.676 12.203 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.684 -6.018 12.369 1.00 0.00 H new ATOM 117 N LEU A 8 3.121 -7.739 7.532 1.00 0.00 N ATOM 118 CA LEU A 8 3.763 -7.324 6.278 1.00 0.00 C ATOM 119 C LEU A 8 2.793 -7.305 5.080 1.00 0.00 C ATOM 120 O LEU A 8 2.904 -6.434 4.223 1.00 0.00 O ATOM 121 CB LEU A 8 4.994 -8.219 6.012 1.00 0.00 C ATOM 122 CG LEU A 8 6.305 -7.450 5.762 1.00 0.00 C ATOM 123 CD1 LEU A 8 6.813 -6.718 7.007 1.00 0.00 C ATOM 124 CD2 LEU A 8 7.399 -8.436 5.344 1.00 0.00 C ATOM 0 H LEU A 8 3.614 -8.502 7.996 1.00 0.00 H new ATOM 0 HA LEU A 8 4.091 -6.291 6.394 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.135 -8.883 6.865 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.788 -8.850 5.147 1.00 0.00 H new ATOM 0 HG LEU A 8 6.089 -6.715 4.986 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.739 -6.195 6.769 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.064 -5.998 7.337 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.998 -7.439 7.803 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.328 -7.895 5.166 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.551 -9.168 6.137 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.097 -8.948 4.430 1.00 0.00 H new ATOM 136 N ASP A 9 1.809 -8.210 5.037 1.00 0.00 N ATOM 137 CA ASP A 9 0.749 -8.245 4.014 1.00 0.00 C ATOM 138 C ASP A 9 -0.188 -7.019 4.084 1.00 0.00 C ATOM 139 O ASP A 9 -0.644 -6.523 3.050 1.00 0.00 O ATOM 140 CB ASP A 9 -0.063 -9.539 4.157 1.00 0.00 C ATOM 141 CG ASP A 9 0.728 -10.768 3.678 1.00 0.00 C ATOM 142 OD1 ASP A 9 0.827 -10.978 2.445 1.00 0.00 O ATOM 143 OD2 ASP A 9 1.240 -11.536 4.528 1.00 0.00 O ATOM 0 H ASP A 9 1.722 -8.957 5.726 1.00 0.00 H new ATOM 0 HA ASP A 9 1.236 -8.215 3.039 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.349 -9.675 5.200 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.985 -9.454 3.582 1.00 0.00 H new ATOM 148 N LYS A 10 -0.463 -6.501 5.291 1.00 0.00 N ATOM 149 CA LYS A 10 -1.249 -5.277 5.536 1.00 0.00 C ATOM 150 C LYS A 10 -0.473 -4.040 5.073 1.00 0.00 C ATOM 151 O LYS A 10 -1.048 -3.134 4.474 1.00 0.00 O ATOM 152 CB LYS A 10 -1.647 -5.216 7.028 1.00 0.00 C ATOM 153 CG LYS A 10 -2.357 -3.931 7.486 1.00 0.00 C ATOM 154 CD LYS A 10 -1.393 -2.866 8.051 1.00 0.00 C ATOM 155 CE LYS A 10 -2.152 -1.606 8.490 1.00 0.00 C ATOM 156 NZ LYS A 10 -2.961 -1.830 9.720 1.00 0.00 N ATOM 0 H LYS A 10 -0.134 -6.935 6.153 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.169 -5.297 4.951 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.297 -6.063 7.245 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.747 -5.343 7.629 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.902 -3.506 6.643 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.094 -4.184 8.248 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.848 -3.279 8.900 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.654 -2.603 7.294 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.440 -0.800 8.668 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.807 -1.280 7.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.414 -0.938 10.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.693 -2.544 9.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.342 -2.164 10.486 1.00 0.00 H new ATOM 170 N TRP A 11 0.839 -4.003 5.315 1.00 0.00 N ATOM 171 CA TRP A 11 1.711 -2.925 4.831 1.00 0.00 C ATOM 172 C TRP A 11 2.007 -2.996 3.327 1.00 0.00 C ATOM 173 O TRP A 11 2.192 -1.956 2.694 1.00 0.00 O ATOM 174 CB TRP A 11 3.009 -2.903 5.635 1.00 0.00 C ATOM 175 CG TRP A 11 2.803 -2.547 7.074 1.00 0.00 C ATOM 176 CD1 TRP A 11 2.761 -3.412 8.112 1.00 0.00 C ATOM 177 CD2 TRP A 11 2.557 -1.225 7.639 1.00 0.00 C ATOM 178 NE1 TRP A 11 2.467 -2.720 9.274 1.00 0.00 N ATOM 179 CE2 TRP A 11 2.334 -1.367 9.040 1.00 0.00 C ATOM 180 CE3 TRP A 11 2.493 0.077 7.100 1.00 0.00 C ATOM 181 CZ2 TRP A 11 2.048 -0.270 9.867 1.00 0.00 C ATOM 182 CZ3 TRP A 11 2.225 1.188 7.925 1.00 0.00 C ATOM 183 CH2 TRP A 11 1.995 1.017 9.302 1.00 0.00 C ATOM 0 H TRP A 11 1.329 -4.719 5.852 1.00 0.00 H new ATOM 0 HA TRP A 11 1.165 -1.994 4.982 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.484 -3.882 5.574 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.696 -2.187 5.185 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.930 -4.477 8.045 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.362 -3.156 10.190 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.651 0.224 6.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.871 -0.412 10.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.196 2.179 7.496 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.778 1.872 9.924 1.00 0.00 H new ATOM 194 N ALA A 12 2.002 -4.193 2.735 1.00 0.00 N ATOM 195 CA ALA A 12 2.203 -4.399 1.302 1.00 0.00 C ATOM 196 C ALA A 12 1.171 -3.626 0.462 1.00 0.00 C ATOM 197 O ALA A 12 1.540 -2.955 -0.502 1.00 0.00 O ATOM 198 CB ALA A 12 2.197 -5.902 0.986 1.00 0.00 C ATOM 0 H ALA A 12 1.855 -5.061 3.250 1.00 0.00 H new ATOM 0 HA ALA A 12 3.178 -3.996 1.027 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.347 -6.050 -0.083 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.000 -6.393 1.536 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.240 -6.332 1.281 1.00 0.00 H new ATOM 204 N SER A 13 -0.110 -3.666 0.845 1.00 0.00 N ATOM 205 CA SER A 13 -1.166 -2.886 0.187 1.00 0.00 C ATOM 206 C SER A 13 -1.085 -1.379 0.478 1.00 0.00 C ATOM 207 O SER A 13 -1.472 -0.578 -0.376 1.00 0.00 O ATOM 208 CB SER A 13 -2.550 -3.431 0.551 1.00 0.00 C ATOM 209 OG SER A 13 -2.803 -3.290 1.938 1.00 0.00 O ATOM 0 H SER A 13 -0.445 -4.239 1.619 1.00 0.00 H new ATOM 0 HA SER A 13 -1.004 -3.000 -0.885 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.314 -2.901 -0.017 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.616 -4.482 0.271 1.00 0.00 H new ATOM 0 HG SER A 13 -1.953 -3.205 2.419 1.00 0.00 H new ATOM 215 N LEU A 14 -0.537 -0.962 1.633 1.00 0.00 N ATOM 216 CA LEU A 14 -0.363 0.446 2.001 1.00 0.00 C ATOM 217 C LEU A 14 0.649 1.144 1.089 1.00 0.00 C ATOM 218 O LEU A 14 0.300 2.147 0.469 1.00 0.00 O ATOM 219 CB LEU A 14 0.000 0.539 3.496 1.00 0.00 C ATOM 220 CG LEU A 14 0.346 1.969 3.969 1.00 0.00 C ATOM 221 CD1 LEU A 14 -0.125 2.164 5.409 1.00 0.00 C ATOM 222 CD2 LEU A 14 1.854 2.243 3.888 1.00 0.00 C ATOM 0 H LEU A 14 -0.198 -1.608 2.346 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.301 0.982 1.853 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.836 0.164 4.087 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.850 -0.114 3.695 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.164 2.670 3.308 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.121 3.173 5.739 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.204 2.018 5.462 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.371 1.440 6.055 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.058 3.258 4.229 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.387 1.534 4.521 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.189 2.132 2.857 1.00 0.00 H new ATOM 234 N TRP A 15 1.885 0.644 0.975 1.00 0.00 N ATOM 235 CA TRP A 15 2.851 1.263 0.059 1.00 0.00 C ATOM 236 C TRP A 15 2.433 1.084 -1.414 1.00 0.00 C ATOM 237 O TRP A 15 2.640 1.985 -2.226 1.00 0.00 O ATOM 238 CB TRP A 15 4.273 0.768 0.330 1.00 0.00 C ATOM 239 CG TRP A 15 4.617 -0.554 -0.270 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.572 -1.747 0.358 1.00 0.00 C ATOM 241 CD2 TRP A 15 5.002 -0.832 -1.648 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.929 -2.745 -0.534 1.00 0.00 N ATOM 243 CE2 TRP A 15 5.162 -2.239 -1.796 1.00 0.00 C ATOM 244 CE3 TRP A 15 5.183 -0.031 -2.795 1.00 0.00 C ATOM 245 CZ2 TRP A 15 5.480 -2.828 -3.028 1.00 0.00 C ATOM 246 CZ3 TRP A 15 5.504 -0.609 -4.037 1.00 0.00 C ATOM 247 CH2 TRP A 15 5.649 -2.004 -4.157 1.00 0.00 C ATOM 0 H TRP A 15 2.234 -0.165 1.490 1.00 0.00 H new ATOM 0 HA TRP A 15 2.851 2.336 0.251 1.00 0.00 H new ATOM 0 HB2 TRP A 15 4.976 1.512 -0.045 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.419 0.707 1.408 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.301 -1.900 1.392 1.00 0.00 H new ATOM 0 HE1 TRP A 15 5.010 -3.732 -0.288 1.00 0.00 H new ATOM 0 HE3 TRP A 15 5.074 1.041 -2.719 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.594 -3.899 -3.110 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.640 0.021 -4.903 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.890 -2.442 -5.114 1.00 0.00 H new ATOM 258 N ASN A 16 1.788 -0.035 -1.767 1.00 0.00 N ATOM 259 CA ASN A 16 1.253 -0.255 -3.117 1.00 0.00 C ATOM 260 C ASN A 16 0.139 0.744 -3.498 1.00 0.00 C ATOM 261 O ASN A 16 0.017 1.087 -4.674 1.00 0.00 O ATOM 262 CB ASN A 16 0.782 -1.710 -3.243 1.00 0.00 C ATOM 263 CG ASN A 16 0.221 -2.026 -4.620 1.00 0.00 C ATOM 264 OD1 ASN A 16 0.945 -2.230 -5.583 1.00 0.00 O ATOM 265 ND2 ASN A 16 -1.086 -2.082 -4.758 1.00 0.00 N ATOM 0 H ASN A 16 1.622 -0.812 -1.127 1.00 0.00 H new ATOM 0 HA ASN A 16 2.056 -0.072 -3.831 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.617 -2.378 -3.033 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.019 -1.908 -2.490 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.494 -2.296 -5.668 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.691 -1.912 -3.955 1.00 0.00 H new ATOM 272 N TRP A 17 -0.645 1.265 -2.542 1.00 0.00 N ATOM 273 CA TRP A 17 -1.653 2.300 -2.821 1.00 0.00 C ATOM 274 C TRP A 17 -1.053 3.546 -3.489 1.00 0.00 C ATOM 275 O TRP A 17 -1.658 4.074 -4.417 1.00 0.00 O ATOM 276 CB TRP A 17 -2.475 2.666 -1.579 1.00 0.00 C ATOM 277 CG TRP A 17 -3.013 4.069 -1.558 1.00 0.00 C ATOM 278 CD1 TRP A 17 -3.928 4.598 -2.406 1.00 0.00 C ATOM 279 CD2 TRP A 17 -2.563 5.178 -0.727 1.00 0.00 C ATOM 280 NE1 TRP A 17 -4.122 5.934 -2.105 1.00 0.00 N ATOM 281 CE2 TRP A 17 -3.298 6.347 -1.083 1.00 0.00 C ATOM 282 CE3 TRP A 17 -1.564 5.321 0.256 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -3.084 7.587 -0.465 1.00 0.00 C ATOM 284 CZ3 TRP A 17 -1.356 6.555 0.903 1.00 0.00 C ATOM 285 CH2 TRP A 17 -2.112 7.686 0.546 1.00 0.00 C ATOM 0 H TRP A 17 -0.600 0.984 -1.562 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.342 1.858 -3.541 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.312 1.972 -1.499 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.854 2.519 -0.696 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -4.429 4.059 -3.196 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -4.792 6.538 -2.581 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.949 4.473 0.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.657 8.453 -0.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -0.610 6.633 1.680 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.946 8.628 1.047 1.00 0.00 H new ATOM 296 N PHE A 18 0.156 3.973 -3.115 1.00 0.00 N ATOM 297 CA PHE A 18 0.859 5.099 -3.754 1.00 0.00 C ATOM 298 C PHE A 18 1.057 4.908 -5.269 1.00 0.00 C ATOM 299 O PHE A 18 1.245 5.877 -6.003 1.00 0.00 O ATOM 300 CB PHE A 18 2.217 5.311 -3.077 1.00 0.00 C ATOM 301 CG PHE A 18 2.149 5.791 -1.643 1.00 0.00 C ATOM 302 CD1 PHE A 18 1.905 4.863 -0.619 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.356 7.145 -1.324 1.00 0.00 C ATOM 304 CE1 PHE A 18 1.894 5.270 0.725 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.338 7.560 0.021 1.00 0.00 C ATOM 306 CZ PHE A 18 2.117 6.621 1.046 1.00 0.00 C ATOM 0 H PHE A 18 0.683 3.546 -2.353 1.00 0.00 H new ATOM 0 HA PHE A 18 0.228 5.979 -3.627 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.770 4.372 -3.104 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.788 6.034 -3.660 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.724 3.827 -0.867 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.529 7.865 -2.110 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.715 4.549 1.509 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.494 8.600 0.267 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.119 6.938 2.078 1.00 0.00 H new ATOM 316 N ASN A 19 1.035 3.662 -5.748 1.00 0.00 N ATOM 317 CA ASN A 19 1.103 3.328 -7.165 1.00 0.00 C ATOM 318 C ASN A 19 -0.247 3.584 -7.874 1.00 0.00 C ATOM 319 O ASN A 19 -0.289 4.300 -8.877 1.00 0.00 O ATOM 320 CB ASN A 19 1.603 1.882 -7.283 1.00 0.00 C ATOM 321 CG ASN A 19 2.328 1.655 -8.597 1.00 0.00 C ATOM 322 OD1 ASN A 19 1.747 1.275 -9.604 1.00 0.00 O ATOM 323 ND2 ASN A 19 3.618 1.907 -8.633 1.00 0.00 N ATOM 0 H ASN A 19 0.968 2.842 -5.145 1.00 0.00 H new ATOM 0 HA ASN A 19 1.808 3.978 -7.683 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.272 1.657 -6.452 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.759 1.196 -7.207 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.137 1.786 -9.503 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.099 2.224 -7.791 1.00 0.00 H new ATOM 330 N ILE A 20 -1.363 3.061 -7.336 1.00 0.00 N ATOM 331 CA ILE A 20 -2.715 3.257 -7.899 1.00 0.00 C ATOM 332 C ILE A 20 -3.332 4.633 -7.590 1.00 0.00 C ATOM 333 O ILE A 20 -4.157 5.111 -8.363 1.00 0.00 O ATOM 334 CB ILE A 20 -3.665 2.093 -7.557 1.00 0.00 C ATOM 335 CG1 ILE A 20 -4.940 2.118 -8.442 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.043 2.070 -6.068 1.00 0.00 C ATOM 337 CD1 ILE A 20 -5.229 0.774 -9.115 1.00 0.00 C ATOM 0 H ILE A 20 -1.354 2.487 -6.493 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.577 3.249 -8.980 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.118 1.175 -7.772 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.795 2.402 -7.829 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.828 2.885 -9.208 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.714 1.232 -5.876 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.142 1.959 -5.465 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.542 3.002 -5.805 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.132 0.857 -9.719 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.389 0.499 -9.753 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.371 0.008 -8.352 1.00 0.00 H new ATOM 349 N THR A 21 -2.899 5.337 -6.539 1.00 0.00 N ATOM 350 CA THR A 21 -3.363 6.708 -6.229 1.00 0.00 C ATOM 351 C THR A 21 -3.125 7.666 -7.400 1.00 0.00 C ATOM 352 O THR A 21 -3.880 8.618 -7.586 1.00 0.00 O ATOM 353 CB THR A 21 -2.756 7.248 -4.927 1.00 0.00 C ATOM 354 OG1 THR A 21 -3.643 8.164 -4.317 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.410 7.946 -5.094 1.00 0.00 C ATOM 0 H THR A 21 -2.215 4.978 -5.873 1.00 0.00 H new ATOM 0 HA THR A 21 -4.440 6.644 -6.072 1.00 0.00 H new ATOM 0 HB THR A 21 -2.591 6.365 -4.310 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.714 7.963 -3.360 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.058 8.295 -4.123 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.687 7.246 -5.512 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.522 8.797 -5.766 1.00 0.00 H new ATOM 363 N ASN A 22 -2.111 7.384 -8.224 1.00 0.00 N ATOM 364 CA ASN A 22 -1.831 8.142 -9.435 1.00 0.00 C ATOM 365 C ASN A 22 -2.917 7.939 -10.508 1.00 0.00 C ATOM 366 O ASN A 22 -3.208 8.886 -11.222 1.00 0.00 O ATOM 367 CB ASN A 22 -0.440 7.771 -9.982 1.00 0.00 C ATOM 368 CG ASN A 22 0.704 8.121 -9.039 1.00 0.00 C ATOM 369 OD1 ASN A 22 0.639 9.039 -8.232 1.00 0.00 O ATOM 370 ND2 ASN A 22 1.806 7.414 -9.131 1.00 0.00 N ATOM 0 H ASN A 22 -1.460 6.616 -8.063 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.838 9.200 -9.174 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.414 6.701 -10.188 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.285 8.282 -10.932 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.602 7.631 -8.532 1.00 0.00 H new ATOM 0 HD22 ASN A 22 1.866 6.648 -9.802 1.00 0.00 H new ATOM 377 N TRP A 23 -3.534 6.753 -10.609 1.00 0.00 N ATOM 378 CA TRP A 23 -4.564 6.398 -11.596 1.00 0.00 C ATOM 379 C TRP A 23 -5.854 7.180 -11.366 1.00 0.00 C ATOM 380 O TRP A 23 -6.293 7.926 -12.238 1.00 0.00 O ATOM 381 CB TRP A 23 -4.875 4.893 -11.565 1.00 0.00 C ATOM 382 CG TRP A 23 -3.772 3.974 -11.984 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.546 3.887 -11.423 1.00 0.00 C ATOM 384 CD2 TRP A 23 -3.797 2.976 -13.044 1.00 0.00 C ATOM 385 NE1 TRP A 23 -1.798 2.931 -12.088 1.00 0.00 N ATOM 386 CE2 TRP A 23 -2.522 2.340 -13.103 1.00 0.00 C ATOM 387 CE3 TRP A 23 -4.781 2.543 -13.954 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -2.231 1.338 -14.042 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -4.505 1.532 -14.895 1.00 0.00 C ATOM 390 CH2 TRP A 23 -3.231 0.936 -14.946 1.00 0.00 C ATOM 0 H TRP A 23 -3.319 5.981 -9.977 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.161 6.660 -12.574 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.173 4.627 -10.551 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.735 4.709 -12.209 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.202 4.474 -10.584 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.833 2.693 -11.857 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.762 2.993 -13.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.252 0.882 -14.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.275 1.212 -15.581 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.021 0.171 -15.679 1.00 0.00 H new ATOM 401 N LEU A 24 -6.449 7.021 -10.179 1.00 0.00 N ATOM 402 CA LEU A 24 -7.642 7.755 -9.750 1.00 0.00 C ATOM 403 C LEU A 24 -7.447 9.278 -9.848 1.00 0.00 C ATOM 404 O LEU A 24 -8.290 9.958 -10.429 1.00 0.00 O ATOM 405 CB LEU A 24 -8.128 7.271 -8.373 1.00 0.00 C ATOM 406 CG LEU A 24 -7.043 7.134 -7.284 1.00 0.00 C ATOM 407 CD1 LEU A 24 -7.307 8.070 -6.108 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.967 5.679 -6.824 1.00 0.00 C ATOM 0 H LEU A 24 -6.107 6.365 -9.476 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.450 7.530 -10.446 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.890 7.963 -8.014 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.612 6.303 -8.500 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.083 7.425 -7.710 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.523 7.946 -5.361 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.314 9.102 -6.459 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.273 7.832 -5.663 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.201 5.580 -6.055 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.931 5.375 -6.417 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.714 5.042 -7.672 1.00 0.00 H new ATOM 420 N TRP A 25 -6.337 9.823 -9.337 1.00 0.00 N ATOM 421 CA TRP A 25 -6.017 11.250 -9.479 1.00 0.00 C ATOM 422 C TRP A 25 -5.827 11.677 -10.952 1.00 0.00 C ATOM 423 O TRP A 25 -6.265 12.764 -11.327 1.00 0.00 O ATOM 424 CB TRP A 25 -4.776 11.572 -8.642 1.00 0.00 C ATOM 425 CG TRP A 25 -4.119 12.886 -8.925 1.00 0.00 C ATOM 426 CD1 TRP A 25 -4.627 14.115 -8.672 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.830 13.105 -9.567 1.00 0.00 C ATOM 428 NE1 TRP A 25 -3.736 15.078 -9.118 1.00 0.00 N ATOM 429 CE2 TRP A 25 -2.610 14.509 -9.678 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.832 12.247 -10.073 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -1.448 15.038 -10.262 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.658 12.765 -10.654 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.465 14.157 -10.749 1.00 0.00 C ATOM 0 H TRP A 25 -5.639 9.292 -8.816 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.867 11.825 -9.111 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -5.056 11.547 -7.589 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.043 10.781 -8.796 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.577 14.314 -8.198 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.893 16.083 -9.042 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.970 11.177 -10.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.311 16.107 -10.336 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.098 12.091 -11.029 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.437 14.548 -11.196 1.00 0.00 H new ATOM 444 N TYR A 26 -5.225 10.833 -11.802 1.00 0.00 N ATOM 445 CA TYR A 26 -5.063 11.076 -13.243 1.00 0.00 C ATOM 446 C TYR A 26 -6.414 11.231 -13.971 1.00 0.00 C ATOM 447 O TYR A 26 -6.586 12.186 -14.734 1.00 0.00 O ATOM 448 CB TYR A 26 -4.204 9.971 -13.890 1.00 0.00 C ATOM 449 CG TYR A 26 -4.493 9.683 -15.351 1.00 0.00 C ATOM 450 CD1 TYR A 26 -3.959 10.493 -16.370 1.00 0.00 C ATOM 451 CD2 TYR A 26 -5.344 8.609 -15.677 1.00 0.00 C ATOM 452 CE1 TYR A 26 -4.279 10.231 -17.717 1.00 0.00 C ATOM 453 CE2 TYR A 26 -5.652 8.332 -17.021 1.00 0.00 C ATOM 454 CZ TYR A 26 -5.127 9.148 -18.047 1.00 0.00 C ATOM 455 OH TYR A 26 -5.457 8.895 -19.344 1.00 0.00 O ATOM 0 H TYR A 26 -4.828 9.943 -11.500 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.541 12.027 -13.351 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.155 10.250 -13.794 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.342 9.050 -13.323 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.304 11.315 -16.120 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.762 7.996 -14.892 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.876 10.858 -18.499 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.289 7.496 -17.268 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.046 8.113 -19.385 1.00 0.00 H new ATOM 465 N ILE A 27 -7.366 10.304 -13.767 1.00 0.00 N ATOM 466 CA ILE A 27 -8.690 10.368 -14.419 1.00 0.00 C ATOM 467 C ILE A 27 -9.600 11.474 -13.845 1.00 0.00 C ATOM 468 O ILE A 27 -10.461 11.988 -14.566 1.00 0.00 O ATOM 469 CB ILE A 27 -9.431 9.008 -14.423 1.00 0.00 C ATOM 470 CG1 ILE A 27 -9.646 8.425 -13.015 1.00 0.00 C ATOM 471 CG2 ILE A 27 -8.729 7.981 -15.322 1.00 0.00 C ATOM 472 CD1 ILE A 27 -10.566 7.201 -12.974 1.00 0.00 C ATOM 0 H ILE A 27 -7.244 9.498 -13.154 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.470 10.629 -15.454 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.418 9.219 -14.834 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.678 8.151 -12.596 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.064 9.201 -12.373 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.279 7.040 -15.298 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.695 8.356 -16.345 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.713 7.817 -14.962 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.664 6.854 -11.945 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.549 7.471 -13.361 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.141 6.406 -13.587 1.00 0.00 H new ATOM 484 N LYS A 28 -9.420 11.850 -12.569 1.00 0.00 N ATOM 485 CA LYS A 28 -10.114 12.966 -11.893 1.00 0.00 C ATOM 486 C LYS A 28 -9.653 14.369 -12.342 1.00 0.00 C ATOM 487 O LYS A 28 -10.381 15.343 -12.039 1.00 0.00 O ATOM 488 CB LYS A 28 -10.019 12.790 -10.362 1.00 0.00 C ATOM 489 CG LYS A 28 -11.030 11.737 -9.874 1.00 0.00 C ATOM 490 CD LYS A 28 -11.127 11.629 -8.342 1.00 0.00 C ATOM 491 CE LYS A 28 -10.537 10.315 -7.812 1.00 0.00 C ATOM 492 NZ LYS A 28 -11.011 10.026 -6.430 1.00 0.00 N ATOM 493 OXT LYS A 28 -8.604 14.512 -13.011 1.00 0.00 O ATOM 0 H LYS A 28 -8.763 11.369 -11.954 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.159 12.916 -12.199 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.009 12.487 -10.087 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -10.211 13.743 -9.868 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.014 11.980 -10.274 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.752 10.765 -10.280 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.603 12.470 -7.887 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.172 11.703 -8.040 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.817 9.495 -8.474 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.449 10.373 -7.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.595 9.132 -6.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.722 10.797 -5.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.048 9.947 -6.428 1.00 0.00 H new