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 14 ASN : amide:sc= 1.4 K(o=2.2,f=-14!) USER MOD Set 1.2: A 16 THR OG1 : rot 61:sc= 0.852 USER MOD Single : A 8 LYS NZ :NH3+ 133:sc= 1.96 (180deg=-1.17) USER MOD Single : A 10 MET CE :methyl 160:sc= 0 (180deg=-0.162) USER MOD Single : A 13 SER OG : rot -84:sc= 1.11 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 21 ASN : amide:sc= 1.11 K(o=1.1,f=-8.6!) USER MOD Single : A 22 HIS : no HD1:sc= -0.0279 X(o=-0.028,f=-0.099) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00851 USER MOD Single : A 25 ASN : amide:sc= 0.228 X(o=0.23,f=0) USER MOD Single : A 27 SER OG : rot 27:sc= 0.115 USER MOD Single : A 28 GLN : amide:sc= 1.24 K(o=1.2,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -5.789 -3.944 1.645 1.00 0.00 N ATOM 80 CA TRP A 6 -4.599 -3.121 1.410 1.00 0.00 C ATOM 81 C TRP A 6 -3.888 -2.743 2.720 1.00 0.00 C ATOM 82 O TRP A 6 -4.532 -2.433 3.721 1.00 0.00 O ATOM 83 CB TRP A 6 -5.030 -1.885 0.673 1.00 0.00 C ATOM 84 CG TRP A 6 -5.517 -2.139 -0.719 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.787 -2.056 -1.159 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.706 -2.198 -1.914 1.00 0.00 C ATOM 87 NE1 TRP A 6 -6.824 -2.190 -2.528 1.00 0.00 N ATOM 88 CE2 TRP A 6 -5.554 -2.257 -3.058 1.00 0.00 C ATOM 89 CE3 TRP A 6 -3.326 -2.095 -2.130 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -5.045 -2.284 -4.365 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -2.813 -2.084 -3.427 1.00 0.00 C ATOM 92 CH2 TRP A 6 -3.655 -2.197 -4.549 1.00 0.00 C ATOM 0 HA TRP A 6 -3.881 -3.693 0.822 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.822 -1.396 1.239 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.192 -1.190 0.631 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.651 -1.906 -0.529 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.681 -2.234 -3.079 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.655 -2.024 -1.287 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.709 -2.370 -5.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.747 -1.987 -3.573 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.236 -2.217 -5.544 1.00 0.00 H new ATOM 103 N GLU A 7 -2.552 -2.730 2.693 1.00 0.00 N ATOM 104 CA GLU A 7 -1.692 -2.411 3.842 1.00 0.00 C ATOM 105 C GLU A 7 -0.365 -1.786 3.357 1.00 0.00 C ATOM 106 O GLU A 7 0.050 -2.023 2.224 1.00 0.00 O ATOM 107 CB GLU A 7 -1.489 -3.712 4.647 1.00 0.00 C ATOM 108 CG GLU A 7 -1.103 -3.545 6.123 1.00 0.00 C ATOM 109 CD GLU A 7 0.336 -3.077 6.323 1.00 0.00 C ATOM 110 OE1 GLU A 7 1.275 -3.814 5.942 1.00 0.00 O ATOM 111 OE2 GLU A 7 0.517 -1.926 6.786 1.00 0.00 O ATOM 0 H GLU A 7 -2.022 -2.947 1.849 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.152 -1.668 4.493 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.411 -4.292 4.598 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.715 -4.301 4.155 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.779 -2.828 6.589 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.243 -4.496 6.638 1.00 0.00 H new ATOM 118 N LYS A 8 0.303 -0.979 4.193 1.00 0.00 N ATOM 119 CA LYS A 8 1.543 -0.254 3.865 1.00 0.00 C ATOM 120 C LYS A 8 2.674 -1.208 3.471 1.00 0.00 C ATOM 121 O LYS A 8 2.850 -2.281 4.057 1.00 0.00 O ATOM 122 CB LYS A 8 1.906 0.671 5.050 1.00 0.00 C ATOM 123 CG LYS A 8 3.366 1.152 5.171 1.00 0.00 C ATOM 124 CD LYS A 8 4.410 0.159 5.736 1.00 0.00 C ATOM 125 CE LYS A 8 4.033 -0.624 7.010 1.00 0.00 C ATOM 126 NZ LYS A 8 3.164 -1.802 6.755 1.00 0.00 N ATOM 0 H LYS A 8 -0.013 -0.806 5.147 1.00 0.00 H new ATOM 0 HA LYS A 8 1.384 0.368 2.984 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.267 1.553 4.993 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.649 0.150 5.972 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.700 1.461 4.180 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.374 2.041 5.802 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.644 -0.564 4.954 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.325 0.714 5.941 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.946 -0.958 7.504 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.524 0.048 7.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.536 -2.626 7.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.198 -1.598 7.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.149 -2.008 5.736 1.00 0.00 H new ATOM 140 N ARG A 9 3.521 -0.788 2.530 1.00 0.00 N ATOM 141 CA ARG A 9 4.636 -1.593 2.029 1.00 0.00 C ATOM 142 C ARG A 9 5.834 -0.703 1.686 1.00 0.00 C ATOM 143 O ARG A 9 5.666 0.491 1.450 1.00 0.00 O ATOM 144 CB ARG A 9 4.089 -2.398 0.836 1.00 0.00 C ATOM 145 CG ARG A 9 4.724 -3.779 0.639 1.00 0.00 C ATOM 146 CD ARG A 9 4.707 -4.702 1.876 1.00 0.00 C ATOM 147 NE ARG A 9 3.463 -4.648 2.684 1.00 0.00 N ATOM 148 CZ ARG A 9 2.643 -5.644 2.994 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.696 -6.801 2.379 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.752 -5.514 3.948 1.00 0.00 N ATOM 0 H ARG A 9 3.452 0.130 2.090 1.00 0.00 H new ATOM 0 HA ARG A 9 5.018 -2.287 2.778 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.014 -2.524 0.965 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.235 -1.815 -0.073 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.207 -4.284 -0.177 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.758 -3.642 0.324 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.863 -5.729 1.546 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.550 -4.441 2.516 1.00 0.00 H new ATOM 0 HE ARG A 9 3.206 -3.730 3.046 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.382 -6.955 1.639 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.052 -7.547 2.640 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.682 -4.637 4.464 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.129 -6.290 4.173 1.00 0.00 H new ATOM 164 N MET A 10 7.048 -1.265 1.707 1.00 0.00 N ATOM 165 CA MET A 10 8.290 -0.501 1.553 1.00 0.00 C ATOM 166 C MET A 10 9.256 -1.195 0.588 1.00 0.00 C ATOM 167 O MET A 10 9.347 -2.424 0.560 1.00 0.00 O ATOM 168 CB MET A 10 8.917 -0.280 2.938 1.00 0.00 C ATOM 169 CG MET A 10 9.931 0.868 2.964 1.00 0.00 C ATOM 170 SD MET A 10 10.710 1.066 4.588 1.00 0.00 S ATOM 171 CE MET A 10 11.432 2.716 4.402 1.00 0.00 C ATOM 0 H MET A 10 7.196 -2.266 1.832 1.00 0.00 H new ATOM 0 HA MET A 10 8.066 0.470 1.112 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.126 -0.074 3.659 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.409 -1.198 3.258 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.701 0.686 2.215 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.431 1.797 2.688 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.633 3.138 5.387 1.00 0.00 H new ATOM 0 HE2 MET A 10 12.364 2.644 3.841 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.734 3.360 3.867 1.00 0.00 H new ATOM 181 N PHE A 11 9.970 -0.407 -0.215 1.00 0.00 N ATOM 182 CA PHE A 11 10.900 -0.885 -1.228 1.00 0.00 C ATOM 183 C PHE A 11 12.355 -0.945 -0.751 1.00 0.00 C ATOM 184 O PHE A 11 13.091 0.050 -0.787 1.00 0.00 O ATOM 185 CB PHE A 11 10.794 0.014 -2.452 1.00 0.00 C ATOM 186 CG PHE A 11 9.499 -0.122 -3.220 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.258 -1.295 -3.962 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.577 0.940 -3.267 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.139 -1.377 -4.805 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.497 0.883 -4.161 1.00 0.00 C ATOM 191 CZ PHE A 11 7.276 -0.277 -4.922 1.00 0.00 C ATOM 0 H PHE A 11 9.913 0.611 -0.175 1.00 0.00 H new ATOM 0 HA PHE A 11 10.619 -1.911 -1.465 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.907 1.051 -2.136 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.624 -0.207 -3.123 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.935 -2.132 -3.882 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.700 1.795 -2.618 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.943 -2.282 -5.361 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.836 1.731 -4.264 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.437 -0.322 -5.601 1.00 0.00 H new ATOM 201 N ARG A 12 12.793 -2.145 -0.347 1.00 0.00 N ATOM 202 CA ARG A 12 14.215 -2.400 -0.086 1.00 0.00 C ATOM 203 C ARG A 12 15.049 -2.039 -1.329 1.00 0.00 C ATOM 204 O ARG A 12 14.562 -2.160 -2.458 1.00 0.00 O ATOM 205 CB ARG A 12 14.443 -3.836 0.432 1.00 0.00 C ATOM 206 CG ARG A 12 13.738 -5.017 -0.270 1.00 0.00 C ATOM 207 CD ARG A 12 14.194 -5.323 -1.705 1.00 0.00 C ATOM 208 NE ARG A 12 13.399 -4.609 -2.722 1.00 0.00 N ATOM 209 CZ ARG A 12 12.356 -5.052 -3.412 1.00 0.00 C ATOM 210 NH1 ARG A 12 11.810 -6.222 -3.173 1.00 0.00 N ATOM 211 NH2 ARG A 12 11.834 -4.321 -4.366 1.00 0.00 N ATOM 0 H ARG A 12 12.186 -2.950 -0.195 1.00 0.00 H new ATOM 0 HA ARG A 12 14.561 -1.752 0.719 1.00 0.00 H new ATOM 0 HB2 ARG A 12 15.515 -4.029 0.399 1.00 0.00 H new ATOM 0 HB3 ARG A 12 14.148 -3.856 1.481 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.885 -5.912 0.334 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.667 -4.816 -0.286 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.244 -5.050 -1.814 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.123 -6.396 -1.883 1.00 0.00 H new ATOM 0 HE ARG A 12 13.688 -3.651 -2.920 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.187 -6.820 -2.438 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.009 -6.533 -3.722 1.00 0.00 H new ATOM 0 HH21 ARG A 12 12.230 -3.406 -4.582 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.032 -4.667 -4.893 1.00 0.00 H new ATOM 225 N SER A 13 16.276 -1.553 -1.109 1.00 0.00 N ATOM 226 CA SER A 13 17.242 -0.953 -2.062 1.00 0.00 C ATOM 227 C SER A 13 17.119 0.570 -2.232 1.00 0.00 C ATOM 228 O SER A 13 18.103 1.181 -2.643 1.00 0.00 O ATOM 229 CB SER A 13 17.294 -1.626 -3.447 1.00 0.00 C ATOM 230 OG SER A 13 16.126 -1.352 -4.191 1.00 0.00 O ATOM 0 H SER A 13 16.665 -1.567 -0.166 1.00 0.00 H new ATOM 0 HA SER A 13 18.190 -1.156 -1.563 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.168 -1.272 -3.994 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.408 -2.703 -3.327 1.00 0.00 H new ATOM 0 HG SER A 13 15.424 -1.990 -3.945 1.00 0.00 H new ATOM 236 N ASN A 14 15.984 1.204 -1.884 1.00 0.00 N ATOM 237 CA ASN A 14 15.896 2.676 -1.889 1.00 0.00 C ATOM 238 C ASN A 14 15.074 3.299 -0.736 1.00 0.00 C ATOM 239 O ASN A 14 15.271 4.472 -0.434 1.00 0.00 O ATOM 240 CB ASN A 14 15.454 3.168 -3.287 1.00 0.00 C ATOM 241 CG ASN A 14 14.010 2.851 -3.653 1.00 0.00 C ATOM 242 OD1 ASN A 14 13.140 2.840 -2.788 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.724 2.619 -4.931 1.00 0.00 N ATOM 0 H ASN A 14 15.127 0.729 -1.600 1.00 0.00 H new ATOM 0 HA ASN A 14 16.901 3.044 -1.683 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.598 4.247 -3.338 1.00 0.00 H new ATOM 0 HB3 ASN A 14 16.109 2.723 -4.036 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.763 2.426 -5.212 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.466 2.634 -5.631 1.00 0.00 H new ATOM 249 N GLY A 15 14.184 2.542 -0.079 1.00 0.00 N ATOM 250 CA GLY A 15 13.393 3.006 1.069 1.00 0.00 C ATOM 251 C GLY A 15 12.095 3.735 0.701 1.00 0.00 C ATOM 252 O GLY A 15 11.452 4.307 1.578 1.00 0.00 O ATOM 0 H GLY A 15 13.990 1.574 -0.335 1.00 0.00 H new ATOM 0 HA2 GLY A 15 13.147 2.147 1.694 1.00 0.00 H new ATOM 0 HA3 GLY A 15 14.010 3.673 1.672 1.00 0.00 H new ATOM 256 N THR A 16 11.695 3.701 -0.575 1.00 0.00 N ATOM 257 CA THR A 16 10.382 4.164 -1.055 1.00 0.00 C ATOM 258 C THR A 16 9.264 3.394 -0.336 1.00 0.00 C ATOM 259 O THR A 16 9.475 2.293 0.166 1.00 0.00 O ATOM 260 CB THR A 16 10.294 3.991 -2.587 1.00 0.00 C ATOM 261 OG1 THR A 16 11.356 4.666 -3.208 1.00 0.00 O ATOM 262 CG2 THR A 16 8.999 4.450 -3.259 1.00 0.00 C ATOM 0 H THR A 16 12.288 3.342 -1.323 1.00 0.00 H new ATOM 0 HA THR A 16 10.260 5.223 -0.829 1.00 0.00 H new ATOM 0 HB THR A 16 10.334 2.910 -2.720 1.00 0.00 H new ATOM 0 HG1 THR A 16 12.207 4.287 -2.904 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.064 4.275 -4.333 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.158 3.889 -2.850 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.850 5.514 -3.073 1.00 0.00 H new ATOM 270 N VAL A 17 8.048 3.934 -0.339 1.00 0.00 N ATOM 271 CA VAL A 17 6.869 3.386 0.341 1.00 0.00 C ATOM 272 C VAL A 17 5.716 3.330 -0.657 1.00 0.00 C ATOM 273 O VAL A 17 5.643 4.132 -1.588 1.00 0.00 O ATOM 274 CB VAL A 17 6.518 4.218 1.599 1.00 0.00 C ATOM 275 CG1 VAL A 17 5.103 3.988 2.158 1.00 0.00 C ATOM 276 CG2 VAL A 17 7.494 3.878 2.731 1.00 0.00 C ATOM 0 H VAL A 17 7.845 4.802 -0.835 1.00 0.00 H new ATOM 0 HA VAL A 17 7.076 2.376 0.694 1.00 0.00 H new ATOM 0 HB VAL A 17 6.582 5.255 1.269 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.953 4.615 3.037 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.365 4.246 1.398 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.987 2.940 2.435 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.245 4.465 3.615 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.421 2.817 2.968 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.511 4.110 2.416 1.00 0.00 H new ATOM 286 N TYR A 18 4.837 2.354 -0.451 1.00 0.00 N ATOM 287 CA TYR A 18 3.651 2.073 -1.246 1.00 0.00 C ATOM 288 C TYR A 18 2.623 1.317 -0.394 1.00 0.00 C ATOM 289 O TYR A 18 2.766 1.240 0.829 1.00 0.00 O ATOM 290 CB TYR A 18 4.057 1.330 -2.532 1.00 0.00 C ATOM 291 CG TYR A 18 4.612 -0.077 -2.407 1.00 0.00 C ATOM 292 CD1 TYR A 18 5.858 -0.309 -1.793 1.00 0.00 C ATOM 293 CD2 TYR A 18 3.923 -1.141 -3.022 1.00 0.00 C ATOM 294 CE1 TYR A 18 6.422 -1.595 -1.801 1.00 0.00 C ATOM 295 CE2 TYR A 18 4.482 -2.435 -3.025 1.00 0.00 C ATOM 296 CZ TYR A 18 5.739 -2.660 -2.426 1.00 0.00 C ATOM 297 OH TYR A 18 6.296 -3.900 -2.451 1.00 0.00 O ATOM 0 H TYR A 18 4.942 1.699 0.324 1.00 0.00 H new ATOM 0 HA TYR A 18 3.168 2.998 -1.561 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.182 1.285 -3.180 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.803 1.937 -3.045 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.382 0.505 -1.314 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.966 -0.965 -3.491 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.378 -1.769 -1.329 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.948 -3.253 -3.485 1.00 0.00 H new ATOM 0 HH TYR A 18 5.696 -4.519 -2.918 1.00 0.00 H new ATOM 307 N TYR A 19 1.581 0.765 -1.014 1.00 0.00 N ATOM 308 CA TYR A 19 0.578 -0.072 -0.377 1.00 0.00 C ATOM 309 C TYR A 19 0.381 -1.337 -1.215 1.00 0.00 C ATOM 310 O TYR A 19 0.529 -1.340 -2.439 1.00 0.00 O ATOM 311 CB TYR A 19 -0.734 0.709 -0.173 1.00 0.00 C ATOM 312 CG TYR A 19 -0.851 1.358 1.195 1.00 0.00 C ATOM 313 CD1 TYR A 19 -0.052 2.468 1.531 1.00 0.00 C ATOM 314 CD2 TYR A 19 -1.737 0.826 2.156 1.00 0.00 C ATOM 315 CE1 TYR A 19 -0.105 3.007 2.827 1.00 0.00 C ATOM 316 CE2 TYR A 19 -1.854 1.413 3.429 1.00 0.00 C ATOM 317 CZ TYR A 19 -1.028 2.505 3.769 1.00 0.00 C ATOM 318 OH TYR A 19 -1.108 3.073 5.002 1.00 0.00 O ATOM 0 H TYR A 19 1.410 0.896 -2.011 1.00 0.00 H new ATOM 0 HA TYR A 19 0.916 -0.370 0.616 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.810 1.480 -0.939 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.576 0.032 -0.317 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.602 2.905 0.791 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.332 -0.042 1.911 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.563 3.809 3.104 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.571 1.031 4.141 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.793 2.612 5.531 1.00 0.00 H new ATOM 328 N PHE A 20 0.042 -2.419 -0.521 1.00 0.00 N ATOM 329 CA PHE A 20 -0.040 -3.774 -1.036 1.00 0.00 C ATOM 330 C PHE A 20 -1.294 -4.444 -0.497 1.00 0.00 C ATOM 331 O PHE A 20 -1.531 -4.448 0.711 1.00 0.00 O ATOM 332 CB PHE A 20 1.208 -4.533 -0.592 1.00 0.00 C ATOM 333 CG PHE A 20 1.298 -5.957 -1.110 1.00 0.00 C ATOM 334 CD1 PHE A 20 1.857 -6.207 -2.377 1.00 0.00 C ATOM 335 CD2 PHE A 20 0.818 -7.033 -0.335 1.00 0.00 C ATOM 336 CE1 PHE A 20 1.923 -7.520 -2.876 1.00 0.00 C ATOM 337 CE2 PHE A 20 0.916 -8.350 -0.823 1.00 0.00 C ATOM 338 CZ PHE A 20 1.457 -8.592 -2.096 1.00 0.00 C ATOM 0 H PHE A 20 -0.195 -2.367 0.470 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.094 -3.769 -2.125 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.089 -3.983 -0.923 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.236 -4.554 0.497 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.237 -5.387 -2.969 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.375 -6.847 0.632 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.332 -7.705 -3.858 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.574 -9.176 -0.217 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.515 -9.601 -2.475 1.00 0.00 H new ATOM 348 N ASN A 21 -2.103 -4.995 -1.395 1.00 0.00 N ATOM 349 CA ASN A 21 -3.260 -5.782 -1.020 1.00 0.00 C ATOM 350 C ASN A 21 -2.832 -7.203 -0.647 1.00 0.00 C ATOM 351 O ASN A 21 -2.621 -8.031 -1.525 1.00 0.00 O ATOM 352 CB ASN A 21 -4.312 -5.731 -2.128 1.00 0.00 C ATOM 353 CG ASN A 21 -5.649 -6.172 -1.569 1.00 0.00 C ATOM 354 OD1 ASN A 21 -5.795 -7.294 -1.116 1.00 0.00 O ATOM 355 ND2 ASN A 21 -6.633 -5.298 -1.500 1.00 0.00 N ATOM 0 H ASN A 21 -1.971 -4.906 -2.402 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.729 -5.359 -0.131 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.388 -4.720 -2.527 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.019 -6.379 -2.954 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.519 -5.560 -1.067 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.509 -4.359 -1.880 1.00 0.00 H new ATOM 362 N HIS A 22 -2.705 -7.506 0.648 1.00 0.00 N ATOM 363 CA HIS A 22 -2.309 -8.851 1.093 1.00 0.00 C ATOM 364 C HIS A 22 -3.404 -9.917 0.909 1.00 0.00 C ATOM 365 O HIS A 22 -3.131 -11.100 1.091 1.00 0.00 O ATOM 366 CB HIS A 22 -1.775 -8.799 2.530 1.00 0.00 C ATOM 367 CG HIS A 22 -2.789 -8.393 3.571 1.00 0.00 C ATOM 368 ND1 HIS A 22 -3.748 -9.226 4.141 1.00 0.00 N ATOM 369 CD2 HIS A 22 -2.897 -7.149 4.115 1.00 0.00 C ATOM 370 CE1 HIS A 22 -4.421 -8.463 5.012 1.00 0.00 C ATOM 371 NE2 HIS A 22 -3.934 -7.207 5.018 1.00 0.00 N ATOM 0 H HIS A 22 -2.869 -6.843 1.406 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.502 -9.177 0.436 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.381 -9.781 2.791 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.939 -8.100 2.566 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -2.289 -6.287 3.883 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.241 -8.807 5.625 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.274 -6.435 5.591 1.00 0.00 H new ATOM 379 N ILE A 23 -4.611 -9.510 0.495 1.00 0.00 N ATOM 380 CA ILE A 23 -5.738 -10.394 0.189 1.00 0.00 C ATOM 381 C ILE A 23 -5.791 -10.754 -1.312 1.00 0.00 C ATOM 382 O ILE A 23 -6.162 -11.879 -1.641 1.00 0.00 O ATOM 383 CB ILE A 23 -7.026 -9.736 0.751 1.00 0.00 C ATOM 384 CG1 ILE A 23 -7.042 -9.906 2.290 1.00 0.00 C ATOM 385 CG2 ILE A 23 -8.312 -10.266 0.109 1.00 0.00 C ATOM 386 CD1 ILE A 23 -8.273 -9.333 3.007 1.00 0.00 C ATOM 0 H ILE A 23 -4.835 -8.524 0.360 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.622 -11.362 0.677 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.002 -8.677 0.495 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.971 -10.969 2.521 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.151 -9.430 2.700 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.173 -9.763 0.549 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.289 -10.074 -0.964 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.391 -11.339 0.284 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.183 -9.506 4.079 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.339 -8.262 2.816 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.172 -9.824 2.635 1.00 0.00 H new ATOM 398 N THR A 24 -5.390 -9.851 -2.222 1.00 0.00 N ATOM 399 CA THR A 24 -5.393 -10.095 -3.684 1.00 0.00 C ATOM 400 C THR A 24 -4.006 -10.199 -4.328 1.00 0.00 C ATOM 401 O THR A 24 -3.881 -10.818 -5.383 1.00 0.00 O ATOM 402 CB THR A 24 -6.174 -9.017 -4.449 1.00 0.00 C ATOM 403 OG1 THR A 24 -5.494 -7.781 -4.429 1.00 0.00 O ATOM 404 CG2 THR A 24 -7.590 -8.793 -3.917 1.00 0.00 C ATOM 0 H THR A 24 -5.051 -8.923 -1.968 1.00 0.00 H new ATOM 0 HA THR A 24 -5.878 -11.068 -3.767 1.00 0.00 H new ATOM 0 HB THR A 24 -6.251 -9.396 -5.468 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.013 -7.114 -4.925 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.081 -8.018 -4.505 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.158 -9.720 -3.992 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.542 -8.481 -2.874 1.00 0.00 H new ATOM 412 N ASN A 25 -2.981 -9.631 -3.685 1.00 0.00 N ATOM 413 CA ASN A 25 -1.574 -9.441 -4.089 1.00 0.00 C ATOM 414 C ASN A 25 -1.317 -8.173 -4.938 1.00 0.00 C ATOM 415 O ASN A 25 -0.210 -8.002 -5.448 1.00 0.00 O ATOM 416 CB ASN A 25 -0.952 -10.700 -4.729 1.00 0.00 C ATOM 417 CG ASN A 25 -1.101 -11.946 -3.871 1.00 0.00 C ATOM 418 OD1 ASN A 25 -0.279 -12.238 -3.018 1.00 0.00 O ATOM 419 ND2 ASN A 25 -2.156 -12.705 -4.086 1.00 0.00 N ATOM 0 H ASN A 25 -3.132 -9.244 -2.753 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.050 -9.270 -3.148 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.420 -10.876 -5.698 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.107 -10.520 -4.915 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.296 -13.552 -3.535 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.833 -12.446 -4.803 1.00 0.00 H new ATOM 426 N ALA A 26 -2.309 -7.285 -5.112 1.00 0.00 N ATOM 427 CA ALA A 26 -2.118 -6.019 -5.834 1.00 0.00 C ATOM 428 C ALA A 26 -1.162 -5.036 -5.117 1.00 0.00 C ATOM 429 O ALA A 26 -0.939 -5.140 -3.912 1.00 0.00 O ATOM 430 CB ALA A 26 -3.494 -5.379 -6.044 1.00 0.00 C ATOM 0 H ALA A 26 -3.256 -7.423 -4.760 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.639 -6.243 -6.787 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.379 -4.436 -6.579 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.123 -6.052 -6.626 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.960 -5.193 -5.076 1.00 0.00 H new ATOM 436 N SER A 27 -0.657 -4.022 -5.836 1.00 0.00 N ATOM 437 CA SER A 27 0.185 -2.939 -5.293 1.00 0.00 C ATOM 438 C SER A 27 -0.079 -1.601 -5.980 1.00 0.00 C ATOM 439 O SER A 27 -0.142 -1.556 -7.209 1.00 0.00 O ATOM 440 CB SER A 27 1.674 -3.240 -5.471 1.00 0.00 C ATOM 441 OG SER A 27 1.966 -3.575 -6.814 1.00 0.00 O ATOM 0 H SER A 27 -0.826 -3.928 -6.838 1.00 0.00 H new ATOM 0 HA SER A 27 -0.075 -2.877 -4.236 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.262 -2.372 -5.173 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.963 -4.062 -4.816 1.00 0.00 H new ATOM 0 HG SER A 27 1.312 -3.149 -7.407 1.00 0.00 H new ATOM 447 N GLN A 28 -0.140 -0.518 -5.198 1.00 0.00 N ATOM 448 CA GLN A 28 -0.167 0.868 -5.685 1.00 0.00 C ATOM 449 C GLN A 28 0.472 1.798 -4.644 1.00 0.00 C ATOM 450 O GLN A 28 0.595 1.412 -3.487 1.00 0.00 O ATOM 451 CB GLN A 28 -1.587 1.326 -6.052 1.00 0.00 C ATOM 452 CG GLN A 28 -2.573 1.432 -4.876 1.00 0.00 C ATOM 453 CD GLN A 28 -3.595 2.529 -5.143 1.00 0.00 C ATOM 454 OE1 GLN A 28 -4.351 2.494 -6.100 1.00 0.00 O ATOM 455 NE2 GLN A 28 -3.624 3.564 -4.329 1.00 0.00 N ATOM 0 H GLN A 28 -0.173 -0.582 -4.181 1.00 0.00 H new ATOM 0 HA GLN A 28 0.417 0.915 -6.604 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.522 2.300 -6.538 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.996 0.631 -6.785 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.081 0.479 -4.731 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.030 1.647 -3.955 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.995 3.600 -3.527 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.276 4.330 -4.501 1.00 0.00 H new ATOM 464 N PHE A 29 0.912 3.003 -5.029 1.00 0.00 N ATOM 465 CA PHE A 29 1.724 3.826 -4.121 1.00 0.00 C ATOM 466 C PHE A 29 0.912 4.737 -3.181 1.00 0.00 C ATOM 467 O PHE A 29 1.386 5.016 -2.082 1.00 0.00 O ATOM 468 CB PHE A 29 2.799 4.593 -4.903 1.00 0.00 C ATOM 469 CG PHE A 29 3.919 3.794 -5.576 1.00 0.00 C ATOM 470 CD1 PHE A 29 3.874 2.392 -5.780 1.00 0.00 C ATOM 471 CD2 PHE A 29 5.045 4.506 -6.040 1.00 0.00 C ATOM 472 CE1 PHE A 29 4.890 1.749 -6.507 1.00 0.00 C ATOM 473 CE2 PHE A 29 6.081 3.852 -6.729 1.00 0.00 C ATOM 474 CZ PHE A 29 5.996 2.474 -6.981 1.00 0.00 C ATOM 0 H PHE A 29 0.726 3.423 -5.940 1.00 0.00 H new ATOM 0 HA PHE A 29 2.220 3.130 -3.444 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.296 5.175 -5.675 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.263 5.304 -4.219 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.055 1.816 -5.375 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.112 5.569 -5.863 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.820 0.689 -6.703 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.943 4.410 -7.065 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.776 1.974 -7.536 1.00 0.00 H new ATOM 484 N GLU A 30 -0.305 5.161 -3.552 1.00 0.00 N ATOM 485 CA GLU A 30 -1.195 5.899 -2.638 1.00 0.00 C ATOM 486 C GLU A 30 -1.957 4.944 -1.701 1.00 0.00 C ATOM 487 O GLU A 30 -2.157 3.769 -2.021 1.00 0.00 O ATOM 488 CB GLU A 30 -2.191 6.780 -3.427 1.00 0.00 C ATOM 489 CG GLU A 30 -2.191 8.261 -3.011 1.00 0.00 C ATOM 490 CD GLU A 30 -2.678 8.473 -1.574 1.00 0.00 C ATOM 491 OE1 GLU A 30 -1.912 8.177 -0.633 1.00 0.00 O ATOM 492 OE2 GLU A 30 -3.852 8.850 -1.361 1.00 0.00 O ATOM 0 H GLU A 30 -0.698 5.006 -4.480 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.567 6.546 -2.026 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -1.955 6.713 -4.489 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.196 6.378 -3.297 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.182 8.662 -3.111 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.827 8.825 -3.693 1.00 0.00 H new ATOM 499 N ARG A 31 -2.435 5.468 -0.570 1.00 0.00 N ATOM 500 CA ARG A 31 -3.003 4.679 0.533 1.00 0.00 C ATOM 501 C ARG A 31 -4.524 4.443 0.416 1.00 0.00 C ATOM 502 O ARG A 31 -5.270 5.356 0.048 1.00 0.00 O ATOM 503 CB ARG A 31 -2.786 5.373 1.896 1.00 0.00 C ATOM 504 CG ARG A 31 -1.439 6.089 2.159 1.00 0.00 C ATOM 505 CD ARG A 31 -1.608 7.472 2.815 1.00 0.00 C ATOM 506 NE ARG A 31 -2.429 8.370 1.983 1.00 0.00 N ATOM 507 CZ ARG A 31 -3.701 8.701 2.160 1.00 0.00 C ATOM 508 NH1 ARG A 31 -4.384 8.442 3.247 1.00 0.00 N ATOM 509 NH2 ARG A 31 -4.395 9.239 1.199 1.00 0.00 N ATOM 0 H ARG A 31 -2.440 6.472 -0.389 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.478 3.726 0.469 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.581 6.108 2.023 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.919 4.622 2.674 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.820 5.462 2.801 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.905 6.204 1.216 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.072 7.357 3.794 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.628 7.920 2.978 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.964 8.786 1.176 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.939 7.956 4.025 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.361 8.726 3.315 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.961 9.412 0.292 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.372 9.487 1.353 1.00 0.00 H new