USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 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= 1.24 K(o=1.5,f=-6.2!) USER MOD Set 1.2: A 24 THR OG1 : rot -44:sc= 0.25 USER MOD Set 2.1: A 14 ASN : amide:sc= 1.42 K(o=2.2,f=-13!) USER MOD Set 2.2: A 16 THR OG1 : rot 57:sc= 0.765 USER MOD Single : A 8 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0127) USER MOD Single : A 10 MET CE :methyl -145:sc= 0 (180deg=-0.00153) USER MOD Single : A 13 SER OG : rot -157:sc= 0.913 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.0536 K(o=-0.054,f=-0.69) USER MOD Single : A 25 ASN : amide:sc= 0.361 X(o=0.36,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0.586 K(o=0.59,f=-7.7!) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -5.848 -4.643 2.207 1.00 0.00 N ATOM 80 CA TRP A 6 -4.793 -3.615 2.181 1.00 0.00 C ATOM 81 C TRP A 6 -3.955 -3.466 3.461 1.00 0.00 C ATOM 82 O TRP A 6 -4.462 -3.203 4.560 1.00 0.00 O ATOM 83 CB TRP A 6 -5.370 -2.248 1.867 1.00 0.00 C ATOM 84 CG TRP A 6 -6.003 -2.042 0.539 1.00 0.00 C ATOM 85 CD1 TRP A 6 -7.308 -1.785 0.358 1.00 0.00 C ATOM 86 CD2 TRP A 6 -5.382 -1.885 -0.765 1.00 0.00 C ATOM 87 NE1 TRP A 6 -7.557 -1.498 -0.959 1.00 0.00 N ATOM 88 CE2 TRP A 6 -6.395 -1.535 -1.708 1.00 0.00 C ATOM 89 CE3 TRP A 6 -4.052 -1.930 -1.224 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -6.101 -1.255 -3.050 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -3.743 -1.606 -2.554 1.00 0.00 C ATOM 92 CH2 TRP A 6 -4.761 -1.289 -3.473 1.00 0.00 C ATOM 0 HA TRP A 6 -4.124 -3.979 1.401 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.114 -2.017 2.630 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.569 -1.516 1.971 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -8.055 -1.802 1.138 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -8.480 -1.285 -1.338 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.262 -2.217 -0.546 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.891 -1.017 -3.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -2.712 -1.600 -2.876 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.513 -1.072 -4.502 1.00 0.00 H new ATOM 103 N GLU A 7 -2.635 -3.491 3.260 1.00 0.00 N ATOM 104 CA GLU A 7 -1.626 -3.158 4.265 1.00 0.00 C ATOM 105 C GLU A 7 -0.399 -2.455 3.640 1.00 0.00 C ATOM 106 O GLU A 7 -0.022 -2.728 2.497 1.00 0.00 O ATOM 107 CB GLU A 7 -1.272 -4.423 5.067 1.00 0.00 C ATOM 108 CG GLU A 7 -0.392 -4.143 6.292 1.00 0.00 C ATOM 109 CD GLU A 7 -0.973 -3.025 7.164 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.942 -3.254 7.925 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.499 -1.871 7.064 1.00 0.00 O ATOM 0 H GLU A 7 -2.227 -3.753 2.362 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.035 -2.429 4.964 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.193 -4.906 5.394 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.757 -5.127 4.413 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.293 -5.053 6.885 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.610 -3.866 5.964 1.00 0.00 H new ATOM 118 N LYS A 8 0.198 -1.517 4.391 1.00 0.00 N ATOM 119 CA LYS A 8 1.307 -0.642 3.979 1.00 0.00 C ATOM 120 C LYS A 8 2.574 -1.435 3.663 1.00 0.00 C ATOM 121 O LYS A 8 2.814 -2.509 4.232 1.00 0.00 O ATOM 122 CB LYS A 8 1.549 0.452 5.033 1.00 0.00 C ATOM 123 CG LYS A 8 2.361 1.654 4.501 1.00 0.00 C ATOM 124 CD LYS A 8 2.508 2.770 5.553 1.00 0.00 C ATOM 125 CE LYS A 8 1.207 3.547 5.820 1.00 0.00 C ATOM 126 NZ LYS A 8 0.980 4.645 4.848 1.00 0.00 N ATOM 0 H LYS A 8 -0.095 -1.339 5.352 1.00 0.00 H new ATOM 0 HA LYS A 8 1.022 -0.149 3.050 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.587 0.809 5.402 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.075 0.016 5.883 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.350 1.314 4.194 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.872 2.056 3.614 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.857 2.331 6.488 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.276 3.469 5.223 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.364 2.857 5.784 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.238 3.961 6.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.066 5.100 5.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.742 5.347 4.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.973 4.258 3.883 1.00 0.00 H new ATOM 140 N ARG A 9 3.339 -0.953 2.680 1.00 0.00 N ATOM 141 CA ARG A 9 4.537 -1.618 2.158 1.00 0.00 C ATOM 142 C ARG A 9 5.634 -0.596 1.836 1.00 0.00 C ATOM 143 O ARG A 9 5.338 0.561 1.538 1.00 0.00 O ATOM 144 CB ARG A 9 4.088 -2.453 0.940 1.00 0.00 C ATOM 145 CG ARG A 9 4.871 -3.753 0.674 1.00 0.00 C ATOM 146 CD ARG A 9 5.022 -4.700 1.880 1.00 0.00 C ATOM 147 NE ARG A 9 3.853 -4.664 2.777 1.00 0.00 N ATOM 148 CZ ARG A 9 2.821 -5.482 2.879 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.727 -6.611 2.217 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.846 -5.119 3.672 1.00 0.00 N ATOM 0 H ARG A 9 3.138 -0.068 2.214 1.00 0.00 H new ATOM 0 HA ARG A 9 4.987 -2.282 2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.036 -2.708 1.070 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.156 -1.825 0.052 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.376 -4.296 -0.131 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.866 -3.489 0.315 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.169 -5.719 1.521 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.915 -4.428 2.442 1.00 0.00 H new ATOM 0 HE ARG A 9 3.839 -3.877 3.426 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.475 -6.895 1.585 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.906 -7.204 2.335 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.903 -4.236 4.180 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.028 -5.719 3.782 1.00 0.00 H new ATOM 164 N MET A 10 6.899 -1.019 1.924 1.00 0.00 N ATOM 165 CA MET A 10 8.069 -0.148 1.769 1.00 0.00 C ATOM 166 C MET A 10 9.119 -0.803 0.869 1.00 0.00 C ATOM 167 O MET A 10 9.417 -1.991 0.998 1.00 0.00 O ATOM 168 CB MET A 10 8.667 0.182 3.147 1.00 0.00 C ATOM 169 CG MET A 10 9.686 1.330 3.072 1.00 0.00 C ATOM 170 SD MET A 10 10.832 1.433 4.471 1.00 0.00 S ATOM 171 CE MET A 10 11.981 0.103 4.027 1.00 0.00 C ATOM 0 H MET A 10 7.143 -1.992 2.108 1.00 0.00 H new ATOM 0 HA MET A 10 7.750 0.780 1.294 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.866 0.453 3.835 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.150 -0.706 3.555 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.265 1.222 2.155 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.143 2.272 2.997 1.00 0.00 H new ATOM 0 HE1 MET A 10 12.329 -0.394 4.932 1.00 0.00 H new ATOM 0 HE2 MET A 10 11.472 -0.620 3.389 1.00 0.00 H new ATOM 0 HE3 MET A 10 12.833 0.522 3.492 1.00 0.00 H new ATOM 181 N PHE A 11 9.691 -0.012 -0.033 1.00 0.00 N ATOM 182 CA PHE A 11 10.725 -0.430 -0.963 1.00 0.00 C ATOM 183 C PHE A 11 12.144 -0.339 -0.393 1.00 0.00 C ATOM 184 O PHE A 11 12.750 0.737 -0.302 1.00 0.00 O ATOM 185 CB PHE A 11 10.615 0.419 -2.219 1.00 0.00 C ATOM 186 CG PHE A 11 9.383 0.125 -3.047 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.315 -1.092 -3.750 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.338 1.063 -3.158 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.258 -1.335 -4.639 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.306 0.839 -4.083 1.00 0.00 C ATOM 191 CZ PHE A 11 7.268 -0.358 -4.817 1.00 0.00 C ATOM 0 H PHE A 11 9.436 0.970 -0.137 1.00 0.00 H new ATOM 0 HA PHE A 11 10.560 -1.485 -1.180 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.609 1.472 -1.936 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.501 0.259 -2.833 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.079 -1.841 -3.604 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.331 1.947 -2.537 1.00 0.00 H new ATOM 0 HE1 PHE A 11 8.207 -2.267 -5.182 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.541 1.587 -4.230 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.470 -0.527 -5.524 1.00 0.00 H new ATOM 201 N ARG A 12 12.695 -1.508 -0.046 1.00 0.00 N ATOM 202 CA ARG A 12 14.112 -1.654 0.301 1.00 0.00 C ATOM 203 C ARG A 12 15.009 -1.075 -0.809 1.00 0.00 C ATOM 204 O ARG A 12 14.592 -0.910 -1.955 1.00 0.00 O ATOM 205 CB ARG A 12 14.432 -3.121 0.668 1.00 0.00 C ATOM 206 CG ARG A 12 13.950 -4.228 -0.300 1.00 0.00 C ATOM 207 CD ARG A 12 15.037 -4.861 -1.184 1.00 0.00 C ATOM 208 NE ARG A 12 15.560 -3.956 -2.221 1.00 0.00 N ATOM 209 CZ ARG A 12 14.968 -3.547 -3.334 1.00 0.00 C ATOM 210 NH1 ARG A 12 13.734 -3.840 -3.661 1.00 0.00 N ATOM 211 NH2 ARG A 12 15.627 -2.781 -4.160 1.00 0.00 N ATOM 0 H ARG A 12 12.169 -2.381 0.002 1.00 0.00 H new ATOM 0 HA ARG A 12 14.331 -1.067 1.193 1.00 0.00 H new ATOM 0 HB2 ARG A 12 15.513 -3.213 0.770 1.00 0.00 H new ATOM 0 HB3 ARG A 12 14.001 -3.323 1.649 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.479 -5.017 0.286 1.00 0.00 H new ATOM 0 HG3 ARG A 12 13.180 -3.809 -0.947 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.862 -5.189 -0.551 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.630 -5.751 -1.663 1.00 0.00 H new ATOM 0 HE ARG A 12 16.501 -3.597 -2.062 1.00 0.00 H new ATOM 0 HH11 ARG A 12 13.166 -4.418 -3.041 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.341 -3.491 -4.535 1.00 0.00 H new ATOM 0 HH21 ARG A 12 16.585 -2.505 -3.945 1.00 0.00 H new ATOM 0 HH22 ARG A 12 15.184 -2.459 -5.020 1.00 0.00 H new ATOM 225 N SER A 13 16.241 -0.722 -0.443 1.00 0.00 N ATOM 226 CA SER A 13 17.214 0.018 -1.267 1.00 0.00 C ATOM 227 C SER A 13 16.852 1.474 -1.618 1.00 0.00 C ATOM 228 O SER A 13 17.748 2.157 -2.110 1.00 0.00 O ATOM 229 CB SER A 13 17.577 -0.719 -2.568 1.00 0.00 C ATOM 230 OG SER A 13 17.796 -2.112 -2.390 1.00 0.00 O ATOM 0 H SER A 13 16.612 -0.952 0.479 1.00 0.00 H new ATOM 0 HA SER A 13 18.072 0.065 -0.597 1.00 0.00 H new ATOM 0 HB2 SER A 13 16.776 -0.575 -3.293 1.00 0.00 H new ATOM 0 HB3 SER A 13 18.475 -0.270 -2.992 1.00 0.00 H new ATOM 0 HG SER A 13 18.357 -2.451 -3.119 1.00 0.00 H new ATOM 236 N ASN A 14 15.626 1.987 -1.384 1.00 0.00 N ATOM 237 CA ASN A 14 15.377 3.433 -1.564 1.00 0.00 C ATOM 238 C ASN A 14 14.458 4.104 -0.521 1.00 0.00 C ATOM 239 O ASN A 14 14.542 5.319 -0.361 1.00 0.00 O ATOM 240 CB ASN A 14 14.959 3.729 -3.024 1.00 0.00 C ATOM 241 CG ASN A 14 13.557 3.273 -3.412 1.00 0.00 C ATOM 242 OD1 ASN A 14 12.659 3.235 -2.577 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.348 2.963 -4.689 1.00 0.00 N ATOM 0 H ASN A 14 14.818 1.444 -1.080 1.00 0.00 H new ATOM 0 HA ASN A 14 16.333 3.916 -1.363 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.032 4.803 -3.194 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.675 3.251 -3.692 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.418 2.683 -5.000 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.118 3.005 -5.357 1.00 0.00 H new ATOM 249 N GLY A 15 13.613 3.355 0.200 1.00 0.00 N ATOM 250 CA GLY A 15 12.759 3.896 1.268 1.00 0.00 C ATOM 251 C GLY A 15 11.407 4.440 0.786 1.00 0.00 C ATOM 252 O GLY A 15 10.667 5.019 1.577 1.00 0.00 O ATOM 0 H GLY A 15 13.501 2.351 0.059 1.00 0.00 H new ATOM 0 HA2 GLY A 15 12.580 3.113 2.005 1.00 0.00 H new ATOM 0 HA3 GLY A 15 13.298 4.695 1.777 1.00 0.00 H new ATOM 256 N THR A 16 11.073 4.246 -0.496 1.00 0.00 N ATOM 257 CA THR A 16 9.746 4.539 -1.066 1.00 0.00 C ATOM 258 C THR A 16 8.680 3.705 -0.339 1.00 0.00 C ATOM 259 O THR A 16 8.976 2.653 0.225 1.00 0.00 O ATOM 260 CB THR A 16 9.749 4.257 -2.583 1.00 0.00 C ATOM 261 OG1 THR A 16 10.801 4.953 -3.199 1.00 0.00 O ATOM 262 CG2 THR A 16 8.466 4.577 -3.350 1.00 0.00 C ATOM 0 H THR A 16 11.729 3.873 -1.182 1.00 0.00 H new ATOM 0 HA THR A 16 9.508 5.593 -0.926 1.00 0.00 H new ATOM 0 HB THR A 16 9.861 3.174 -2.635 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.650 4.700 -2.780 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.602 4.333 -4.404 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.643 3.988 -2.944 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.237 5.638 -3.250 1.00 0.00 H new ATOM 270 N VAL A 17 7.421 4.134 -0.392 1.00 0.00 N ATOM 271 CA VAL A 17 6.290 3.536 0.330 1.00 0.00 C ATOM 272 C VAL A 17 5.106 3.413 -0.618 1.00 0.00 C ATOM 273 O VAL A 17 4.915 4.231 -1.517 1.00 0.00 O ATOM 274 CB VAL A 17 5.935 4.347 1.600 1.00 0.00 C ATOM 275 CG1 VAL A 17 4.539 4.067 2.188 1.00 0.00 C ATOM 276 CG2 VAL A 17 6.938 4.033 2.715 1.00 0.00 C ATOM 0 H VAL A 17 7.146 4.937 -0.958 1.00 0.00 H new ATOM 0 HA VAL A 17 6.568 2.540 0.675 1.00 0.00 H new ATOM 0 HB VAL A 17 5.960 5.386 1.270 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.387 4.684 3.074 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.777 4.304 1.446 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.464 3.014 2.461 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.683 4.607 3.606 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.903 2.968 2.947 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.942 4.300 2.387 1.00 0.00 H new ATOM 286 N TYR A 18 4.328 2.359 -0.397 1.00 0.00 N ATOM 287 CA TYR A 18 3.156 1.977 -1.170 1.00 0.00 C ATOM 288 C TYR A 18 2.226 1.119 -0.302 1.00 0.00 C ATOM 289 O TYR A 18 2.411 1.015 0.914 1.00 0.00 O ATOM 290 CB TYR A 18 3.613 1.269 -2.461 1.00 0.00 C ATOM 291 CG TYR A 18 4.267 -0.096 -2.332 1.00 0.00 C ATOM 292 CD1 TYR A 18 5.537 -0.230 -1.737 1.00 0.00 C ATOM 293 CD2 TYR A 18 3.643 -1.223 -2.909 1.00 0.00 C ATOM 294 CE1 TYR A 18 6.200 -1.469 -1.753 1.00 0.00 C ATOM 295 CE2 TYR A 18 4.305 -2.464 -2.930 1.00 0.00 C ATOM 296 CZ TYR A 18 5.597 -2.584 -2.373 1.00 0.00 C ATOM 297 OH TYR A 18 6.257 -3.773 -2.420 1.00 0.00 O ATOM 0 H TYR A 18 4.511 1.713 0.371 1.00 0.00 H new ATOM 0 HA TYR A 18 2.581 2.853 -1.471 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.743 1.163 -3.109 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.314 1.928 -2.973 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.003 0.623 -1.267 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.655 -1.132 -3.335 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.171 -1.568 -1.291 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.825 -3.325 -3.372 1.00 0.00 H new ATOM 0 HH TYR A 18 5.702 -4.437 -2.880 1.00 0.00 H new ATOM 307 N TYR A 19 1.212 0.508 -0.913 1.00 0.00 N ATOM 308 CA TYR A 19 0.314 -0.433 -0.262 1.00 0.00 C ATOM 309 C TYR A 19 0.182 -1.714 -1.064 1.00 0.00 C ATOM 310 O TYR A 19 0.343 -1.724 -2.284 1.00 0.00 O ATOM 311 CB TYR A 19 -1.054 0.220 -0.063 1.00 0.00 C ATOM 312 CG TYR A 19 -1.281 0.604 1.374 1.00 0.00 C ATOM 313 CD1 TYR A 19 -0.709 1.784 1.862 1.00 0.00 C ATOM 314 CD2 TYR A 19 -2.041 -0.219 2.218 1.00 0.00 C ATOM 315 CE1 TYR A 19 -1.022 2.228 3.158 1.00 0.00 C ATOM 316 CE2 TYR A 19 -2.279 0.169 3.546 1.00 0.00 C ATOM 317 CZ TYR A 19 -1.790 1.404 4.016 1.00 0.00 C ATOM 318 OH TYR A 19 -2.069 1.764 5.297 1.00 0.00 O ATOM 0 H TYR A 19 0.991 0.660 -1.897 1.00 0.00 H new ATOM 0 HA TYR A 19 0.732 -0.697 0.709 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.130 1.106 -0.693 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.836 -0.468 -0.384 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.029 2.352 1.244 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.443 -1.150 1.847 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.678 3.194 3.498 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.836 -0.478 4.207 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.609 1.066 5.723 1.00 0.00 H new ATOM 328 N PHE A 20 -0.168 -2.779 -0.345 1.00 0.00 N ATOM 329 CA PHE A 20 -0.299 -4.128 -0.859 1.00 0.00 C ATOM 330 C PHE A 20 -1.606 -4.730 -0.358 1.00 0.00 C ATOM 331 O PHE A 20 -1.876 -4.717 0.843 1.00 0.00 O ATOM 332 CB PHE A 20 0.913 -4.918 -0.380 1.00 0.00 C ATOM 333 CG PHE A 20 1.038 -6.309 -0.967 1.00 0.00 C ATOM 334 CD1 PHE A 20 0.373 -7.396 -0.367 1.00 0.00 C ATOM 335 CD2 PHE A 20 1.823 -6.516 -2.116 1.00 0.00 C ATOM 336 CE1 PHE A 20 0.487 -8.681 -0.925 1.00 0.00 C ATOM 337 CE2 PHE A 20 1.907 -7.796 -2.693 1.00 0.00 C ATOM 338 CZ PHE A 20 1.234 -8.879 -2.098 1.00 0.00 C ATOM 0 H PHE A 20 -0.375 -2.716 0.652 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.329 -4.147 -1.948 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.815 -4.355 -0.621 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.869 -5.000 0.706 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.223 -7.242 0.520 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.362 -5.690 -2.556 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.001 -9.519 -0.450 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.487 -7.947 -3.591 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.292 -9.861 -2.543 1.00 0.00 H new ATOM 348 N ASN A 21 -2.424 -5.233 -1.277 1.00 0.00 N ATOM 349 CA ASN A 21 -3.657 -5.922 -0.955 1.00 0.00 C ATOM 350 C ASN A 21 -3.379 -7.426 -0.802 1.00 0.00 C ATOM 351 O ASN A 21 -3.345 -8.155 -1.789 1.00 0.00 O ATOM 352 CB ASN A 21 -4.711 -5.611 -2.024 1.00 0.00 C ATOM 353 CG ASN A 21 -6.043 -6.179 -1.590 1.00 0.00 C ATOM 354 OD1 ASN A 21 -6.255 -7.386 -1.663 1.00 0.00 O ATOM 355 ND2 ASN A 21 -6.935 -5.349 -1.095 1.00 0.00 N ATOM 0 H ASN A 21 -2.242 -5.170 -2.279 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.057 -5.574 -0.003 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.792 -4.534 -2.169 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.414 -6.040 -2.981 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.831 -5.704 -0.759 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.731 -4.351 -1.047 1.00 0.00 H new ATOM 362 N HIS A 22 -3.179 -7.909 0.426 1.00 0.00 N ATOM 363 CA HIS A 22 -2.845 -9.310 0.715 1.00 0.00 C ATOM 364 C HIS A 22 -3.979 -10.324 0.477 1.00 0.00 C ATOM 365 O HIS A 22 -3.732 -11.521 0.604 1.00 0.00 O ATOM 366 CB HIS A 22 -2.247 -9.420 2.129 1.00 0.00 C ATOM 367 CG HIS A 22 -3.168 -9.055 3.272 1.00 0.00 C ATOM 368 ND1 HIS A 22 -4.372 -9.688 3.574 1.00 0.00 N ATOM 369 CD2 HIS A 22 -2.930 -8.086 4.204 1.00 0.00 C ATOM 370 CE1 HIS A 22 -4.838 -9.085 4.675 1.00 0.00 C ATOM 371 NE2 HIS A 22 -3.997 -8.115 5.075 1.00 0.00 N ATOM 0 H HIS A 22 -3.245 -7.330 1.263 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.097 -9.601 -0.023 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.905 -10.444 2.278 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.367 -8.779 2.180 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -2.075 -7.428 4.249 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.761 -9.342 5.173 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.127 -7.506 5.883 1.00 0.00 H new ATOM 379 N ILE A 23 -5.182 -9.883 0.077 1.00 0.00 N ATOM 380 CA ILE A 23 -6.292 -10.781 -0.281 1.00 0.00 C ATOM 381 C ILE A 23 -6.338 -11.032 -1.797 1.00 0.00 C ATOM 382 O ILE A 23 -6.705 -12.123 -2.229 1.00 0.00 O ATOM 383 CB ILE A 23 -7.604 -10.215 0.317 1.00 0.00 C ATOM 384 CG1 ILE A 23 -7.642 -10.587 1.821 1.00 0.00 C ATOM 385 CG2 ILE A 23 -8.873 -10.694 -0.398 1.00 0.00 C ATOM 386 CD1 ILE A 23 -8.888 -10.135 2.593 1.00 0.00 C ATOM 0 H ILE A 23 -5.413 -8.893 -0.007 1.00 0.00 H new ATOM 0 HA ILE A 23 -6.142 -11.769 0.153 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.598 -9.134 0.178 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.557 -11.670 1.910 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.764 -10.158 2.304 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.748 -10.254 0.080 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.839 -10.389 -1.444 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.936 -11.781 -0.339 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.805 -10.449 3.633 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.970 -9.049 2.548 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.775 -10.585 2.147 1.00 0.00 H new ATOM 398 N THR A 24 -5.929 -10.047 -2.602 1.00 0.00 N ATOM 399 CA THR A 24 -5.886 -10.130 -4.076 1.00 0.00 C ATOM 400 C THR A 24 -4.469 -10.289 -4.640 1.00 0.00 C ATOM 401 O THR A 24 -4.321 -10.797 -5.751 1.00 0.00 O ATOM 402 CB THR A 24 -6.504 -8.876 -4.709 1.00 0.00 C ATOM 403 OG1 THR A 24 -5.803 -7.740 -4.267 1.00 0.00 O ATOM 404 CG2 THR A 24 -7.975 -8.673 -4.346 1.00 0.00 C ATOM 0 H THR A 24 -5.610 -9.146 -2.245 1.00 0.00 H new ATOM 0 HA THR A 24 -6.457 -11.023 -4.329 1.00 0.00 H new ATOM 0 HB THR A 24 -6.436 -9.014 -5.788 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.642 -7.810 -3.303 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.347 -7.769 -4.827 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.555 -9.530 -4.686 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.073 -8.575 -3.265 1.00 0.00 H new ATOM 412 N ASN A 25 -3.447 -9.890 -3.870 1.00 0.00 N ATOM 413 CA ASN A 25 -2.020 -9.728 -4.198 1.00 0.00 C ATOM 414 C ASN A 25 -1.711 -8.411 -4.939 1.00 0.00 C ATOM 415 O ASN A 25 -0.595 -8.244 -5.433 1.00 0.00 O ATOM 416 CB ASN A 25 -1.431 -10.947 -4.937 1.00 0.00 C ATOM 417 CG ASN A 25 -1.708 -12.277 -4.258 1.00 0.00 C ATOM 418 OD1 ASN A 25 -0.961 -12.732 -3.408 1.00 0.00 O ATOM 419 ND2 ASN A 25 -2.791 -12.928 -4.628 1.00 0.00 N ATOM 0 H ASN A 25 -3.617 -9.646 -2.894 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.515 -9.667 -3.234 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.837 -10.976 -5.948 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.353 -10.816 -5.030 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.016 -13.827 -4.202 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.405 -12.533 -5.340 1.00 0.00 H new ATOM 426 N ALA A 26 -2.670 -7.477 -5.051 1.00 0.00 N ATOM 427 CA ALA A 26 -2.417 -6.210 -5.738 1.00 0.00 C ATOM 428 C ALA A 26 -1.408 -5.334 -4.970 1.00 0.00 C ATOM 429 O ALA A 26 -1.223 -5.479 -3.765 1.00 0.00 O ATOM 430 CB ALA A 26 -3.745 -5.473 -5.948 1.00 0.00 C ATOM 0 H ALA A 26 -3.614 -7.577 -4.678 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.968 -6.424 -6.708 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.560 -4.528 -6.460 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.411 -6.089 -6.552 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.209 -5.277 -4.981 1.00 0.00 H new ATOM 436 N SER A 27 -0.803 -4.365 -5.658 1.00 0.00 N ATOM 437 CA SER A 27 0.019 -3.310 -5.055 1.00 0.00 C ATOM 438 C SER A 27 -0.266 -1.989 -5.763 1.00 0.00 C ATOM 439 O SER A 27 -0.505 -1.962 -6.971 1.00 0.00 O ATOM 440 CB SER A 27 1.511 -3.648 -5.089 1.00 0.00 C ATOM 441 OG SER A 27 1.908 -4.263 -6.294 1.00 0.00 O ATOM 0 H SER A 27 -0.871 -4.288 -6.673 1.00 0.00 H new ATOM 0 HA SER A 27 -0.249 -3.223 -4.002 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.088 -2.735 -4.946 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.748 -4.309 -4.255 1.00 0.00 H new ATOM 0 HG SER A 27 2.868 -4.455 -6.262 1.00 0.00 H new ATOM 447 N GLN A 28 -0.272 -0.900 -4.993 1.00 0.00 N ATOM 448 CA GLN A 28 -0.535 0.445 -5.500 1.00 0.00 C ATOM 449 C GLN A 28 0.182 1.481 -4.629 1.00 0.00 C ATOM 450 O GLN A 28 0.242 1.338 -3.408 1.00 0.00 O ATOM 451 CB GLN A 28 -2.060 0.662 -5.541 1.00 0.00 C ATOM 452 CG GLN A 28 -2.486 2.070 -5.978 1.00 0.00 C ATOM 453 CD GLN A 28 -1.891 2.520 -7.308 1.00 0.00 C ATOM 454 OE1 GLN A 28 -0.934 3.283 -7.347 1.00 0.00 O ATOM 455 NE2 GLN A 28 -2.400 2.046 -8.427 1.00 0.00 N ATOM 0 H GLN A 28 -0.092 -0.929 -3.989 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.146 0.562 -6.512 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.501 -0.066 -6.222 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.470 0.462 -4.551 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.573 2.102 -6.050 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.197 2.781 -5.204 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.197 1.410 -8.396 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.997 2.315 -9.325 1.00 0.00 H new ATOM 464 N PHE A 29 0.737 2.516 -5.266 1.00 0.00 N ATOM 465 CA PHE A 29 1.462 3.599 -4.605 1.00 0.00 C ATOM 466 C PHE A 29 0.472 4.685 -4.169 1.00 0.00 C ATOM 467 O PHE A 29 0.559 5.160 -3.034 1.00 0.00 O ATOM 468 CB PHE A 29 2.547 4.177 -5.526 1.00 0.00 C ATOM 469 CG PHE A 29 3.700 3.282 -5.984 1.00 0.00 C ATOM 470 CD1 PHE A 29 3.657 1.869 -5.942 1.00 0.00 C ATOM 471 CD2 PHE A 29 4.835 3.908 -6.543 1.00 0.00 C ATOM 472 CE1 PHE A 29 4.680 1.110 -6.535 1.00 0.00 C ATOM 473 CE2 PHE A 29 5.881 3.147 -7.093 1.00 0.00 C ATOM 474 CZ PHE A 29 5.794 1.746 -7.110 1.00 0.00 C ATOM 0 H PHE A 29 0.692 2.624 -6.279 1.00 0.00 H new ATOM 0 HA PHE A 29 1.963 3.203 -3.722 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.050 4.553 -6.420 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.983 5.037 -5.018 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.834 1.371 -5.452 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.901 4.986 -6.548 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.610 0.032 -6.549 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.751 3.640 -7.502 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.580 1.159 -7.563 1.00 0.00 H new ATOM 484 N GLU A 30 -0.508 5.042 -5.021 1.00 0.00 N ATOM 485 CA GLU A 30 -1.602 5.902 -4.562 1.00 0.00 C ATOM 486 C GLU A 30 -2.595 5.037 -3.788 1.00 0.00 C ATOM 487 O GLU A 30 -3.600 4.509 -4.261 1.00 0.00 O ATOM 488 CB GLU A 30 -2.280 6.614 -5.726 1.00 0.00 C ATOM 489 CG GLU A 30 -1.533 7.886 -6.161 1.00 0.00 C ATOM 490 CD GLU A 30 -1.483 8.892 -5.003 1.00 0.00 C ATOM 491 OE1 GLU A 30 -2.563 9.318 -4.538 1.00 0.00 O ATOM 492 OE2 GLU A 30 -0.396 9.088 -4.417 1.00 0.00 O ATOM 0 H GLU A 30 -0.561 4.757 -5.999 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.205 6.683 -3.913 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -2.350 5.931 -6.573 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.299 6.876 -5.442 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.521 7.632 -6.476 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.032 8.334 -7.020 1.00 0.00 H new ATOM 499 N ARG A 31 -2.240 4.971 -2.522 1.00 0.00 N ATOM 500 CA ARG A 31 -2.769 4.142 -1.452 1.00 0.00 C ATOM 501 C ARG A 31 -4.118 4.611 -0.896 1.00 0.00 C ATOM 502 O ARG A 31 -4.334 5.831 -0.839 1.00 0.00 O ATOM 503 CB ARG A 31 -1.711 3.933 -0.357 1.00 0.00 C ATOM 504 CG ARG A 31 -1.441 4.996 0.729 1.00 0.00 C ATOM 505 CD ARG A 31 -0.906 6.354 0.277 1.00 0.00 C ATOM 506 NE ARG A 31 -1.949 7.133 -0.407 1.00 0.00 N ATOM 507 CZ ARG A 31 -1.827 7.938 -1.450 1.00 0.00 C ATOM 508 NH1 ARG A 31 -0.662 8.365 -1.873 1.00 0.00 N ATOM 509 NH2 ARG A 31 -2.905 8.252 -2.124 1.00 0.00 N ATOM 0 H ARG A 31 -1.487 5.565 -2.176 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.995 3.172 -1.896 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.973 3.011 0.163 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.763 3.754 -0.865 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.372 5.166 1.271 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.730 4.576 1.440 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.540 6.910 1.140 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.058 6.210 -0.392 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.891 7.041 -0.027 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.191 8.077 -1.394 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.609 8.985 -2.681 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.811 7.878 -1.841 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.839 8.871 -2.932 1.00 0.00 H new