USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 21 ASN : amide:sc= 1.42 K(o=1.8,f=-6.6!) USER MOD Set 1.2: A 24 THR OG1 : rot -49:sc= 0.348 USER MOD Set 2.1: A 14 ASN : amide:sc= 1.23 K(o=2.3,f=-13!) USER MOD Set 2.2: A 16 THR OG1 : rot 84:sc= 1.05 USER MOD Single : A 8 LYS NZ :NH3+ 136:sc= 0.0189 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0.732 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= 0.963 K(o=0.96,f=-3.6!) USER MOD Single : A 25 ASN : amide:sc= 0.434 X(o=0.43,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 1.16 K(o=1.2,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -5.536 -3.594 1.878 1.00 0.00 N ATOM 80 CA TRP A 6 -4.371 -2.755 1.571 1.00 0.00 C ATOM 81 C TRP A 6 -3.579 -2.360 2.826 1.00 0.00 C ATOM 82 O TRP A 6 -4.147 -1.972 3.846 1.00 0.00 O ATOM 83 CB TRP A 6 -4.823 -1.505 0.853 1.00 0.00 C ATOM 84 CG TRP A 6 -5.353 -1.710 -0.522 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.634 -1.553 -0.902 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.587 -1.776 -1.749 1.00 0.00 C ATOM 87 NE1 TRP A 6 -6.709 -1.554 -2.277 1.00 0.00 N ATOM 88 CE2 TRP A 6 -5.476 -1.719 -2.859 1.00 0.00 C ATOM 89 CE3 TRP A 6 -3.214 -1.810 -2.023 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -5.032 -1.755 -4.187 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -2.758 -1.830 -3.344 1.00 0.00 C ATOM 92 CH2 TRP A 6 -3.651 -1.828 -4.430 1.00 0.00 C ATOM 0 HA TRP A 6 -3.708 -3.345 0.938 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.595 -1.022 1.452 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.982 -0.814 0.800 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.474 -1.443 -0.232 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.577 -1.445 -2.801 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.504 -1.821 -1.209 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.736 -1.727 -5.006 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.695 -1.847 -3.535 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.278 -1.882 -5.442 1.00 0.00 H new ATOM 103 N GLU A 7 -2.250 -2.414 2.713 1.00 0.00 N ATOM 104 CA GLU A 7 -1.306 -2.243 3.821 1.00 0.00 C ATOM 105 C GLU A 7 0.026 -1.616 3.352 1.00 0.00 C ATOM 106 O GLU A 7 0.505 -1.932 2.261 1.00 0.00 O ATOM 107 CB GLU A 7 -1.075 -3.639 4.415 1.00 0.00 C ATOM 108 CG GLU A 7 -0.494 -3.632 5.830 1.00 0.00 C ATOM 109 CD GLU A 7 -0.331 -5.080 6.298 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.693 -5.696 5.900 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.263 -5.580 6.966 1.00 0.00 O ATOM 0 H GLU A 7 -1.786 -2.583 1.820 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.713 -1.557 4.564 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.023 -4.178 4.426 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.401 -4.193 3.761 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.468 -3.120 5.841 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.153 -3.088 6.507 1.00 0.00 H new ATOM 118 N LYS A 8 0.638 -0.740 4.170 1.00 0.00 N ATOM 119 CA LYS A 8 1.869 0.002 3.830 1.00 0.00 C ATOM 120 C LYS A 8 3.046 -0.920 3.537 1.00 0.00 C ATOM 121 O LYS A 8 3.361 -1.824 4.313 1.00 0.00 O ATOM 122 CB LYS A 8 2.222 0.995 4.950 1.00 0.00 C ATOM 123 CG LYS A 8 3.436 1.896 4.649 1.00 0.00 C ATOM 124 CD LYS A 8 4.758 1.395 5.259 1.00 0.00 C ATOM 125 CE LYS A 8 5.906 2.307 4.812 1.00 0.00 C ATOM 126 NZ LYS A 8 7.192 1.961 5.468 1.00 0.00 N ATOM 0 H LYS A 8 0.286 -0.523 5.102 1.00 0.00 H new ATOM 0 HA LYS A 8 1.667 0.555 2.913 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.356 1.628 5.143 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.419 0.436 5.865 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.555 1.978 3.569 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.232 2.899 5.024 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.689 1.387 6.347 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.950 0.369 4.944 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.022 2.236 3.731 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.653 3.343 5.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.956 1.972 4.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.400 2.656 6.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.123 1.012 5.889 1.00 0.00 H new ATOM 140 N ARG A 9 3.757 -0.654 2.443 1.00 0.00 N ATOM 141 CA ARG A 9 4.819 -1.506 1.902 1.00 0.00 C ATOM 142 C ARG A 9 6.002 -0.631 1.464 1.00 0.00 C ATOM 143 O ARG A 9 5.826 0.548 1.158 1.00 0.00 O ATOM 144 CB ARG A 9 4.202 -2.354 0.764 1.00 0.00 C ATOM 145 CG ARG A 9 4.741 -3.794 0.657 1.00 0.00 C ATOM 146 CD ARG A 9 4.088 -4.859 1.576 1.00 0.00 C ATOM 147 NE ARG A 9 3.697 -4.365 2.911 1.00 0.00 N ATOM 148 CZ ARG A 9 2.923 -4.936 3.827 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.295 -6.077 3.702 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.721 -4.324 4.955 1.00 0.00 N ATOM 0 H ARG A 9 3.606 0.189 1.889 1.00 0.00 H new ATOM 0 HA ARG A 9 5.222 -2.194 2.645 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.122 -2.396 0.908 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.378 -1.845 -0.184 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.628 -4.122 -0.376 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.810 -3.773 0.869 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.204 -5.257 1.077 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.784 -5.688 1.700 1.00 0.00 H new ATOM 0 HE ARG A 9 4.076 -3.453 3.167 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.378 -6.613 2.838 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.722 -6.431 4.468 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.154 -3.417 5.128 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.129 -4.750 5.668 1.00 0.00 H new ATOM 164 N MET A 10 7.219 -1.179 1.525 1.00 0.00 N ATOM 165 CA MET A 10 8.450 -0.403 1.346 1.00 0.00 C ATOM 166 C MET A 10 9.449 -1.110 0.427 1.00 0.00 C ATOM 167 O MET A 10 9.648 -2.324 0.525 1.00 0.00 O ATOM 168 CB MET A 10 9.056 -0.092 2.721 1.00 0.00 C ATOM 169 CG MET A 10 9.957 1.145 2.674 1.00 0.00 C ATOM 170 SD MET A 10 10.627 1.629 4.285 1.00 0.00 S ATOM 171 CE MET A 10 11.956 0.408 4.458 1.00 0.00 C ATOM 0 H MET A 10 7.379 -2.171 1.700 1.00 0.00 H new ATOM 0 HA MET A 10 8.203 0.535 0.849 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.256 0.067 3.444 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.633 -0.950 3.067 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.784 0.954 1.990 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.390 1.980 2.262 1.00 0.00 H new ATOM 0 HE1 MET A 10 12.474 0.566 5.404 1.00 0.00 H new ATOM 0 HE2 MET A 10 11.532 -0.596 4.439 1.00 0.00 H new ATOM 0 HE3 MET A 10 12.662 0.519 3.635 1.00 0.00 H new ATOM 181 N PHE A 11 10.059 -0.353 -0.482 1.00 0.00 N ATOM 182 CA PHE A 11 11.070 -0.811 -1.426 1.00 0.00 C ATOM 183 C PHE A 11 12.436 -1.023 -0.769 1.00 0.00 C ATOM 184 O PHE A 11 13.145 -0.075 -0.405 1.00 0.00 O ATOM 185 CB PHE A 11 11.176 0.196 -2.561 1.00 0.00 C ATOM 186 CG PHE A 11 10.026 0.091 -3.542 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.110 -0.856 -4.580 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.868 0.886 -3.412 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.058 -1.006 -5.496 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.816 0.729 -4.329 1.00 0.00 C ATOM 191 CZ PHE A 11 7.906 -0.219 -5.363 1.00 0.00 C ATOM 0 H PHE A 11 9.851 0.640 -0.583 1.00 0.00 H new ATOM 0 HA PHE A 11 10.759 -1.783 -1.810 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.204 1.204 -2.146 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.116 0.043 -3.091 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.992 -1.472 -4.672 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.791 1.609 -2.614 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.135 -1.724 -6.299 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.931 1.341 -4.239 1.00 0.00 H new ATOM 0 HZ PHE A 11 7.086 -0.341 -6.056 1.00 0.00 H new ATOM 201 N ARG A 12 12.805 -2.305 -0.660 1.00 0.00 N ATOM 202 CA ARG A 12 14.112 -2.750 -0.186 1.00 0.00 C ATOM 203 C ARG A 12 15.227 -2.050 -0.974 1.00 0.00 C ATOM 204 O ARG A 12 15.090 -1.793 -2.168 1.00 0.00 O ATOM 205 CB ARG A 12 14.232 -4.278 -0.320 1.00 0.00 C ATOM 206 CG ARG A 12 13.165 -5.095 0.439 1.00 0.00 C ATOM 207 CD ARG A 12 12.031 -5.649 -0.444 1.00 0.00 C ATOM 208 NE ARG A 12 10.900 -4.715 -0.630 1.00 0.00 N ATOM 209 CZ ARG A 12 9.942 -4.805 -1.548 1.00 0.00 C ATOM 210 NH1 ARG A 12 9.969 -5.679 -2.526 1.00 0.00 N ATOM 211 NH2 ARG A 12 8.925 -3.987 -1.476 1.00 0.00 N ATOM 0 H ARG A 12 12.185 -3.077 -0.906 1.00 0.00 H new ATOM 0 HA ARG A 12 14.215 -2.486 0.867 1.00 0.00 H new ATOM 0 HB2 ARG A 12 14.180 -4.538 -1.377 1.00 0.00 H new ATOM 0 HB3 ARG A 12 15.217 -4.581 0.035 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.655 -5.928 0.943 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.729 -4.466 1.215 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.439 -5.908 -1.421 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.657 -6.572 -0.000 1.00 0.00 H new ATOM 0 HE ARG A 12 10.849 -3.922 0.010 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.750 -6.330 -2.607 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.209 -5.708 -3.205 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.877 -3.297 -0.726 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.179 -4.039 -2.170 1.00 0.00 H new ATOM 225 N SER A 13 16.324 -1.739 -0.285 1.00 0.00 N ATOM 226 CA SER A 13 17.522 -1.092 -0.837 1.00 0.00 C ATOM 227 C SER A 13 17.351 0.340 -1.377 1.00 0.00 C ATOM 228 O SER A 13 18.352 0.901 -1.816 1.00 0.00 O ATOM 229 CB SER A 13 18.210 -1.996 -1.873 1.00 0.00 C ATOM 230 OG SER A 13 18.446 -3.279 -1.322 1.00 0.00 O ATOM 0 H SER A 13 16.410 -1.937 0.712 1.00 0.00 H new ATOM 0 HA SER A 13 18.165 -0.960 0.033 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.586 -2.083 -2.762 1.00 0.00 H new ATOM 0 HB3 SER A 13 19.153 -1.548 -2.188 1.00 0.00 H new ATOM 0 HG SER A 13 18.883 -3.847 -1.991 1.00 0.00 H new ATOM 236 N ASN A 14 16.156 0.966 -1.333 1.00 0.00 N ATOM 237 CA ASN A 14 16.048 2.405 -1.641 1.00 0.00 C ATOM 238 C ASN A 14 15.139 3.213 -0.689 1.00 0.00 C ATOM 239 O ASN A 14 15.368 4.408 -0.522 1.00 0.00 O ATOM 240 CB ASN A 14 15.762 2.627 -3.147 1.00 0.00 C ATOM 241 CG ASN A 14 14.312 2.473 -3.591 1.00 0.00 C ATOM 242 OD1 ASN A 14 13.389 2.758 -2.832 1.00 0.00 O ATOM 243 ND2 ASN A 14 14.090 2.083 -4.843 1.00 0.00 N ATOM 0 H ASN A 14 15.275 0.511 -1.094 1.00 0.00 H new ATOM 0 HA ASN A 14 17.027 2.837 -1.435 1.00 0.00 H new ATOM 0 HB2 ASN A 14 16.097 3.629 -3.414 1.00 0.00 H new ATOM 0 HB3 ASN A 14 16.370 1.925 -3.717 1.00 0.00 H new ATOM 0 HD21 ASN A 14 13.135 2.015 -5.194 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.875 1.852 -5.452 1.00 0.00 H new ATOM 249 N GLY A 15 14.151 2.584 -0.037 1.00 0.00 N ATOM 250 CA GLY A 15 13.324 3.217 1.001 1.00 0.00 C ATOM 251 C GLY A 15 12.045 3.889 0.487 1.00 0.00 C ATOM 252 O GLY A 15 11.307 4.466 1.281 1.00 0.00 O ATOM 0 H GLY A 15 13.901 1.612 -0.217 1.00 0.00 H new ATOM 0 HA2 GLY A 15 13.049 2.461 1.737 1.00 0.00 H new ATOM 0 HA3 GLY A 15 13.926 3.963 1.520 1.00 0.00 H new ATOM 256 N THR A 16 11.759 3.790 -0.817 1.00 0.00 N ATOM 257 CA THR A 16 10.477 4.190 -1.427 1.00 0.00 C ATOM 258 C THR A 16 9.329 3.446 -0.732 1.00 0.00 C ATOM 259 O THR A 16 9.513 2.353 -0.198 1.00 0.00 O ATOM 260 CB THR A 16 10.486 3.907 -2.944 1.00 0.00 C ATOM 261 OG1 THR A 16 11.613 4.506 -3.531 1.00 0.00 O ATOM 262 CG2 THR A 16 9.247 4.337 -3.736 1.00 0.00 C ATOM 0 H THR A 16 12.425 3.422 -1.496 1.00 0.00 H new ATOM 0 HA THR A 16 10.332 5.262 -1.294 1.00 0.00 H new ATOM 0 HB THR A 16 10.501 2.819 -3.003 1.00 0.00 H new ATOM 0 HG1 THR A 16 12.386 3.910 -3.439 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.381 4.082 -4.787 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.369 3.822 -3.346 1.00 0.00 H new ATOM 0 HG23 THR A 16 9.109 5.414 -3.639 1.00 0.00 H new ATOM 270 N VAL A 17 8.120 3.998 -0.783 1.00 0.00 N ATOM 271 CA VAL A 17 6.943 3.510 -0.060 1.00 0.00 C ATOM 272 C VAL A 17 5.769 3.429 -1.024 1.00 0.00 C ATOM 273 O VAL A 17 5.658 4.209 -1.967 1.00 0.00 O ATOM 274 CB VAL A 17 6.619 4.409 1.157 1.00 0.00 C ATOM 275 CG1 VAL A 17 5.209 4.224 1.744 1.00 0.00 C ATOM 276 CG2 VAL A 17 7.600 4.098 2.292 1.00 0.00 C ATOM 0 H VAL A 17 7.923 4.825 -1.347 1.00 0.00 H new ATOM 0 HA VAL A 17 7.148 2.515 0.334 1.00 0.00 H new ATOM 0 HB VAL A 17 6.694 5.428 0.778 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.077 4.896 2.592 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.465 4.451 0.981 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.085 3.193 2.076 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.375 4.730 3.151 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.506 3.050 2.577 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.619 4.292 1.956 1.00 0.00 H new ATOM 286 N TYR A 18 4.904 2.456 -0.758 1.00 0.00 N ATOM 287 CA TYR A 18 3.680 2.168 -1.485 1.00 0.00 C ATOM 288 C TYR A 18 2.707 1.409 -0.571 1.00 0.00 C ATOM 289 O TYR A 18 2.945 1.298 0.635 1.00 0.00 O ATOM 290 CB TYR A 18 4.028 1.411 -2.776 1.00 0.00 C ATOM 291 CG TYR A 18 4.614 0.015 -2.653 1.00 0.00 C ATOM 292 CD1 TYR A 18 5.888 -0.191 -2.087 1.00 0.00 C ATOM 293 CD2 TYR A 18 3.929 -1.068 -3.233 1.00 0.00 C ATOM 294 CE1 TYR A 18 6.487 -1.460 -2.128 1.00 0.00 C ATOM 295 CE2 TYR A 18 4.510 -2.352 -3.248 1.00 0.00 C ATOM 296 CZ TYR A 18 5.803 -2.548 -2.710 1.00 0.00 C ATOM 297 OH TYR A 18 6.397 -3.775 -2.773 1.00 0.00 O ATOM 0 H TYR A 18 5.051 1.811 0.018 1.00 0.00 H new ATOM 0 HA TYR A 18 3.173 3.086 -1.782 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.120 1.340 -3.375 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.735 2.020 -3.339 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.407 0.632 -1.619 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.953 -0.915 -3.669 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.474 -1.604 -1.713 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.968 -3.185 -3.670 1.00 0.00 H new ATOM 0 HH TYR A 18 5.788 -4.411 -3.203 1.00 0.00 H new ATOM 307 N TYR A 19 1.612 0.886 -1.122 1.00 0.00 N ATOM 308 CA TYR A 19 0.651 0.052 -0.419 1.00 0.00 C ATOM 309 C TYR A 19 0.448 -1.230 -1.224 1.00 0.00 C ATOM 310 O TYR A 19 0.548 -1.253 -2.453 1.00 0.00 O ATOM 311 CB TYR A 19 -0.664 0.817 -0.171 1.00 0.00 C ATOM 312 CG TYR A 19 -0.767 1.426 1.220 1.00 0.00 C ATOM 313 CD1 TYR A 19 0.108 2.454 1.612 1.00 0.00 C ATOM 314 CD2 TYR A 19 -1.721 0.945 2.140 1.00 0.00 C ATOM 315 CE1 TYR A 19 0.065 2.956 2.925 1.00 0.00 C ATOM 316 CE2 TYR A 19 -1.819 1.490 3.432 1.00 0.00 C ATOM 317 CZ TYR A 19 -0.919 2.500 3.829 1.00 0.00 C ATOM 318 OH TYR A 19 -1.004 3.043 5.072 1.00 0.00 O ATOM 0 H TYR A 19 1.366 1.039 -2.100 1.00 0.00 H new ATOM 0 HA TYR A 19 1.028 -0.216 0.568 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.757 1.610 -0.913 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.503 0.138 -0.323 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.815 2.859 0.903 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.386 0.146 1.848 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.787 3.693 3.243 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.578 1.138 4.115 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.735 2.617 5.566 1.00 0.00 H new ATOM 328 N PHE A 20 0.163 -2.306 -0.499 1.00 0.00 N ATOM 329 CA PHE A 20 0.049 -3.659 -1.018 1.00 0.00 C ATOM 330 C PHE A 20 -1.206 -4.301 -0.448 1.00 0.00 C ATOM 331 O PHE A 20 -1.419 -4.270 0.764 1.00 0.00 O ATOM 332 CB PHE A 20 1.301 -4.422 -0.600 1.00 0.00 C ATOM 333 CG PHE A 20 1.394 -5.834 -1.140 1.00 0.00 C ATOM 334 CD1 PHE A 20 0.849 -6.914 -0.419 1.00 0.00 C ATOM 335 CD2 PHE A 20 2.033 -6.066 -2.371 1.00 0.00 C ATOM 336 CE1 PHE A 20 0.929 -8.218 -0.943 1.00 0.00 C ATOM 337 CE2 PHE A 20 2.085 -7.365 -2.907 1.00 0.00 C ATOM 338 CZ PHE A 20 1.531 -8.441 -2.192 1.00 0.00 C ATOM 0 H PHE A 20 -0.001 -2.255 0.506 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.031 -3.668 -2.105 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.177 -3.863 -0.930 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.339 -4.461 0.489 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.371 -6.742 0.534 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.485 -5.244 -2.906 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.526 -9.049 -0.383 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.550 -7.536 -3.867 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.568 -9.439 -2.603 1.00 0.00 H new ATOM 348 N ASN A 21 -2.053 -4.847 -1.316 1.00 0.00 N ATOM 349 CA ASN A 21 -3.265 -5.525 -0.905 1.00 0.00 C ATOM 350 C ASN A 21 -2.959 -7.000 -0.660 1.00 0.00 C ATOM 351 O ASN A 21 -3.021 -7.802 -1.586 1.00 0.00 O ATOM 352 CB ASN A 21 -4.371 -5.309 -1.939 1.00 0.00 C ATOM 353 CG ASN A 21 -5.692 -5.800 -1.385 1.00 0.00 C ATOM 354 OD1 ASN A 21 -5.921 -7.000 -1.332 1.00 0.00 O ATOM 355 ND2 ASN A 21 -6.575 -4.922 -0.952 1.00 0.00 N ATOM 0 H ASN A 21 -1.912 -4.828 -2.326 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.633 -5.107 0.032 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.443 -4.251 -2.193 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.131 -5.842 -2.859 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.464 -5.240 -0.566 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.369 -3.924 -1.003 1.00 0.00 H new ATOM 362 N HIS A 22 -2.641 -7.385 0.578 1.00 0.00 N ATOM 363 CA HIS A 22 -2.302 -8.785 0.880 1.00 0.00 C ATOM 364 C HIS A 22 -3.492 -9.757 0.828 1.00 0.00 C ATOM 365 O HIS A 22 -3.303 -10.958 0.995 1.00 0.00 O ATOM 366 CB HIS A 22 -1.533 -8.869 2.200 1.00 0.00 C ATOM 367 CG HIS A 22 -2.242 -8.300 3.401 1.00 0.00 C ATOM 368 ND1 HIS A 22 -3.255 -8.924 4.126 1.00 0.00 N ATOM 369 CD2 HIS A 22 -1.856 -7.167 4.048 1.00 0.00 C ATOM 370 CE1 HIS A 22 -3.435 -8.165 5.218 1.00 0.00 C ATOM 371 NE2 HIS A 22 -2.595 -7.114 5.207 1.00 0.00 N ATOM 0 H HIS A 22 -2.610 -6.758 1.382 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.653 -9.126 0.073 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.301 -9.915 2.399 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.583 -8.349 2.081 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.117 -6.452 3.718 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.154 -8.369 5.997 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -2.519 -6.401 5.933 1.00 0.00 H new ATOM 379 N ILE A 23 -4.698 -9.259 0.531 1.00 0.00 N ATOM 380 CA ILE A 23 -5.914 -10.059 0.363 1.00 0.00 C ATOM 381 C ILE A 23 -6.123 -10.467 -1.112 1.00 0.00 C ATOM 382 O ILE A 23 -6.738 -11.494 -1.385 1.00 0.00 O ATOM 383 CB ILE A 23 -7.066 -9.242 0.993 1.00 0.00 C ATOM 384 CG1 ILE A 23 -6.990 -9.410 2.534 1.00 0.00 C ATOM 385 CG2 ILE A 23 -8.454 -9.579 0.449 1.00 0.00 C ATOM 386 CD1 ILE A 23 -8.141 -8.795 3.340 1.00 0.00 C ATOM 0 H ILE A 23 -4.858 -8.261 0.397 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.854 -11.019 0.876 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.927 -8.198 0.713 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.944 -10.475 2.761 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.055 -8.970 2.881 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.200 -8.959 0.946 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.481 -9.388 -0.624 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.673 -10.630 0.636 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.978 -8.976 4.403 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.181 -7.721 3.157 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.083 -9.250 3.034 1.00 0.00 H new ATOM 398 N THR A 24 -5.570 -9.694 -2.054 1.00 0.00 N ATOM 399 CA THR A 24 -5.651 -9.922 -3.516 1.00 0.00 C ATOM 400 C THR A 24 -4.291 -10.107 -4.201 1.00 0.00 C ATOM 401 O THR A 24 -4.235 -10.715 -5.270 1.00 0.00 O ATOM 402 CB THR A 24 -6.350 -8.747 -4.215 1.00 0.00 C ATOM 403 OG1 THR A 24 -5.632 -7.567 -3.947 1.00 0.00 O ATOM 404 CG2 THR A 24 -7.790 -8.523 -3.753 1.00 0.00 C ATOM 0 H THR A 24 -5.032 -8.860 -1.819 1.00 0.00 H new ATOM 0 HA THR A 24 -6.215 -10.849 -3.614 1.00 0.00 H new ATOM 0 HB THR A 24 -6.376 -8.993 -5.276 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.464 -7.498 -2.984 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.217 -7.677 -4.291 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.380 -9.417 -3.955 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.801 -8.315 -2.683 1.00 0.00 H new ATOM 412 N ASN A 25 -3.216 -9.608 -3.580 1.00 0.00 N ATOM 413 CA ASN A 25 -1.817 -9.460 -4.026 1.00 0.00 C ATOM 414 C ASN A 25 -1.537 -8.173 -4.837 1.00 0.00 C ATOM 415 O ASN A 25 -0.442 -8.037 -5.383 1.00 0.00 O ATOM 416 CB ASN A 25 -1.276 -10.718 -4.742 1.00 0.00 C ATOM 417 CG ASN A 25 -1.459 -12.008 -3.959 1.00 0.00 C ATOM 418 OD1 ASN A 25 -0.627 -12.396 -3.157 1.00 0.00 O ATOM 419 ND2 ASN A 25 -2.551 -12.708 -4.190 1.00 0.00 N ATOM 0 H ASN A 25 -3.316 -9.251 -2.630 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.254 -9.349 -3.100 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.776 -10.817 -5.706 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.215 -10.578 -4.946 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.708 -13.586 -3.695 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.239 -12.372 -4.864 1.00 0.00 H new ATOM 426 N ALA A 26 -2.491 -7.233 -4.952 1.00 0.00 N ATOM 427 CA ALA A 26 -2.259 -5.982 -5.692 1.00 0.00 C ATOM 428 C ALA A 26 -1.218 -5.049 -5.025 1.00 0.00 C ATOM 429 O ALA A 26 -0.935 -5.160 -3.834 1.00 0.00 O ATOM 430 CB ALA A 26 -3.602 -5.263 -5.872 1.00 0.00 C ATOM 0 H ALA A 26 -3.423 -7.315 -4.545 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.831 -6.244 -6.660 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.446 -4.333 -6.419 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.285 -5.903 -6.431 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.030 -5.041 -4.894 1.00 0.00 H new ATOM 436 N SER A 27 -0.708 -4.062 -5.773 1.00 0.00 N ATOM 437 CA SER A 27 0.156 -2.976 -5.276 1.00 0.00 C ATOM 438 C SER A 27 -0.166 -1.659 -5.973 1.00 0.00 C ATOM 439 O SER A 27 -0.372 -1.641 -7.185 1.00 0.00 O ATOM 440 CB SER A 27 1.640 -3.267 -5.488 1.00 0.00 C ATOM 441 OG SER A 27 1.903 -3.708 -6.806 1.00 0.00 O ATOM 0 H SER A 27 -0.890 -3.992 -6.774 1.00 0.00 H new ATOM 0 HA SER A 27 -0.044 -2.903 -4.207 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.220 -2.367 -5.283 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.967 -4.027 -4.778 1.00 0.00 H new ATOM 0 HG SER A 27 2.862 -3.883 -6.907 1.00 0.00 H new ATOM 447 N GLN A 28 -0.144 -0.567 -5.208 1.00 0.00 N ATOM 448 CA GLN A 28 -0.418 0.794 -5.665 1.00 0.00 C ATOM 449 C GLN A 28 0.361 1.771 -4.777 1.00 0.00 C ATOM 450 O GLN A 28 0.501 1.523 -3.582 1.00 0.00 O ATOM 451 CB GLN A 28 -1.932 1.035 -5.551 1.00 0.00 C ATOM 452 CG GLN A 28 -2.389 2.382 -6.119 1.00 0.00 C ATOM 453 CD GLN A 28 -3.864 2.615 -5.830 1.00 0.00 C ATOM 454 OE1 GLN A 28 -4.729 2.383 -6.658 1.00 0.00 O ATOM 455 NE2 GLN A 28 -4.197 3.075 -4.641 1.00 0.00 N ATOM 0 H GLN A 28 0.074 -0.609 -4.213 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.108 0.941 -6.700 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.458 0.235 -6.072 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.222 0.977 -4.502 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.796 3.186 -5.683 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.216 2.406 -7.195 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.474 3.269 -3.948 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -5.178 3.237 -4.413 1.00 0.00 H new ATOM 464 N PHE A 29 0.882 2.871 -5.333 1.00 0.00 N ATOM 465 CA PHE A 29 1.623 3.851 -4.530 1.00 0.00 C ATOM 466 C PHE A 29 0.683 4.848 -3.820 1.00 0.00 C ATOM 467 O PHE A 29 1.021 5.325 -2.740 1.00 0.00 O ATOM 468 CB PHE A 29 2.690 4.554 -5.381 1.00 0.00 C ATOM 469 CG PHE A 29 3.918 3.747 -5.817 1.00 0.00 C ATOM 470 CD1 PHE A 29 3.913 2.339 -5.976 1.00 0.00 C ATOM 471 CD2 PHE A 29 5.104 4.454 -6.109 1.00 0.00 C ATOM 472 CE1 PHE A 29 5.044 1.678 -6.484 1.00 0.00 C ATOM 473 CE2 PHE A 29 6.240 3.789 -6.603 1.00 0.00 C ATOM 474 CZ PHE A 29 6.204 2.402 -6.812 1.00 0.00 C ATOM 0 H PHE A 29 0.806 3.103 -6.323 1.00 0.00 H new ATOM 0 HA PHE A 29 2.141 3.312 -3.737 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.203 4.931 -6.280 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.043 5.421 -4.823 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.035 1.771 -5.705 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.140 5.522 -5.951 1.00 0.00 H new ATOM 0 HE1 PHE A 29 5.022 0.607 -6.623 1.00 0.00 H new ATOM 0 HE2 PHE A 29 7.140 4.345 -6.821 1.00 0.00 H new ATOM 0 HZ PHE A 29 7.063 1.893 -7.223 1.00 0.00 H new ATOM 484 N GLU A 30 -0.502 5.130 -4.383 1.00 0.00 N ATOM 485 CA GLU A 30 -1.556 5.887 -3.692 1.00 0.00 C ATOM 486 C GLU A 30 -2.135 5.040 -2.548 1.00 0.00 C ATOM 487 O GLU A 30 -2.386 3.841 -2.693 1.00 0.00 O ATOM 488 CB GLU A 30 -2.634 6.359 -4.679 1.00 0.00 C ATOM 489 CG GLU A 30 -3.086 7.809 -4.463 1.00 0.00 C ATOM 490 CD GLU A 30 -3.912 7.982 -3.190 1.00 0.00 C ATOM 491 OE1 GLU A 30 -3.327 8.147 -2.097 1.00 0.00 O ATOM 492 OE2 GLU A 30 -5.157 7.925 -3.252 1.00 0.00 O ATOM 0 H GLU A 30 -0.756 4.840 -5.328 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.126 6.788 -3.255 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -2.252 6.256 -5.695 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.500 5.703 -4.596 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.210 8.456 -4.414 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.675 8.134 -5.321 1.00 0.00 H new ATOM 499 N ARG A 31 -2.327 5.703 -1.411 1.00 0.00 N ATOM 500 CA ARG A 31 -2.653 5.160 -0.087 1.00 0.00 C ATOM 501 C ARG A 31 -4.150 5.014 0.255 1.00 0.00 C ATOM 502 O ARG A 31 -4.806 6.040 0.464 1.00 0.00 O ATOM 503 CB ARG A 31 -1.945 6.079 0.928 1.00 0.00 C ATOM 504 CG ARG A 31 -1.863 5.474 2.338 1.00 0.00 C ATOM 505 CD ARG A 31 -2.375 6.370 3.473 1.00 0.00 C ATOM 506 NE ARG A 31 -3.775 6.800 3.291 1.00 0.00 N ATOM 507 CZ ARG A 31 -4.223 8.043 3.145 1.00 0.00 C ATOM 508 NH1 ARG A 31 -3.409 9.067 3.028 1.00 0.00 N ATOM 509 NH2 ARG A 31 -5.506 8.312 3.121 1.00 0.00 N ATOM 0 H ARG A 31 -2.253 6.720 -1.386 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.310 4.126 -0.061 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.937 6.294 0.573 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.475 7.030 0.978 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.431 4.544 2.349 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.824 5.215 2.543 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.287 5.834 4.418 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.738 7.251 3.546 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.477 6.061 3.276 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.400 8.921 3.048 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.786 10.008 2.917 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.187 7.558 3.216 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.823 9.275 3.008 1.00 0.00 H new