USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 184 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 20 ASN : amide:sc= 1.33 K(o=2,f=-5.3!) USER MOD Set 1.2: A 23 THR OG1 : rot -49:sc= 0.623 USER MOD Set 2.1: A 8 LYS NZ :NH3+ -149:sc= 1.17 (180deg=0) USER MOD Set 2.2: A 18 TYR OH : rot 150:sc= 0.991 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 1.17 K(o=1.2,f=-0.076) USER MOD Single : A 15 THR OG1 : rot 11:sc= 1.16 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.429 X(o=-0.43,f=0) USER MOD Single : A 24 ASN : amide:sc= 0.339 X(o=0.34,f=-0.12) USER MOD Single : A 26 SER OG : rot 37:sc= 0.58 USER MOD Single : A 27 GLN :FLIP amide:sc= 1.13 F(o=0,f=1.1) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -6.526 -8.460 -7.608 1.00 0.00 N ATOM 73 CA GLY A 5 -5.137 -8.875 -7.418 1.00 0.00 C ATOM 74 C GLY A 5 -4.304 -7.987 -6.488 1.00 0.00 C ATOM 75 O GLY A 5 -3.256 -8.433 -6.030 1.00 0.00 O ATOM 0 HA2 GLY A 5 -5.131 -9.891 -7.023 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.650 -8.908 -8.392 1.00 0.00 H new ATOM 79 N TRP A 6 -4.737 -6.764 -6.173 1.00 0.00 N ATOM 80 CA TRP A 6 -3.979 -5.843 -5.319 1.00 0.00 C ATOM 81 C TRP A 6 -3.877 -6.348 -3.882 1.00 0.00 C ATOM 82 O TRP A 6 -4.803 -6.975 -3.366 1.00 0.00 O ATOM 83 CB TRP A 6 -4.609 -4.451 -5.380 1.00 0.00 C ATOM 84 CG TRP A 6 -4.427 -3.794 -6.711 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.354 -3.708 -7.691 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.214 -3.186 -7.247 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.806 -3.066 -8.786 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.485 -2.734 -8.571 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.903 -3.009 -6.760 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.507 -2.124 -9.370 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.914 -2.402 -7.555 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.213 -1.953 -8.852 1.00 0.00 C ATOM 0 H TRP A 6 -5.624 -6.383 -6.503 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.958 -5.786 -5.697 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.674 -4.528 -5.160 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.168 -3.823 -4.606 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.365 -4.082 -7.628 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.316 -2.863 -9.646 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.655 -3.344 -5.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.746 -1.791 -10.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.085 -2.280 -7.164 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.449 -1.477 -9.449 1.00 0.00 H new ATOM 103 N GLU A 7 -2.746 -6.085 -3.223 1.00 0.00 N ATOM 104 CA GLU A 7 -2.557 -6.434 -1.821 1.00 0.00 C ATOM 105 C GLU A 7 -1.543 -5.526 -1.115 1.00 0.00 C ATOM 106 O GLU A 7 -0.499 -5.190 -1.676 1.00 0.00 O ATOM 107 CB GLU A 7 -2.145 -7.906 -1.719 1.00 0.00 C ATOM 108 CG GLU A 7 -2.728 -8.533 -0.452 1.00 0.00 C ATOM 109 CD GLU A 7 -2.524 -10.040 -0.512 1.00 0.00 C ATOM 110 OE1 GLU A 7 -3.396 -10.696 -1.127 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.460 -10.490 -0.021 1.00 0.00 O ATOM 0 H GLU A 7 -1.941 -5.626 -3.648 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.505 -6.281 -1.306 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.494 -8.450 -2.596 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.058 -7.987 -1.706 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.241 -8.121 0.432 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.789 -8.299 -0.369 1.00 0.00 H new ATOM 118 N LYS A 8 -1.869 -5.150 0.128 1.00 0.00 N ATOM 119 CA LYS A 8 -1.088 -4.299 1.028 1.00 0.00 C ATOM 120 C LYS A 8 0.257 -4.958 1.372 1.00 0.00 C ATOM 121 O LYS A 8 0.316 -6.153 1.682 1.00 0.00 O ATOM 122 CB LYS A 8 -1.959 -4.051 2.277 1.00 0.00 C ATOM 123 CG LYS A 8 -1.558 -2.840 3.135 1.00 0.00 C ATOM 124 CD LYS A 8 -2.560 -2.689 4.297 1.00 0.00 C ATOM 125 CE LYS A 8 -2.347 -1.430 5.149 1.00 0.00 C ATOM 126 NZ LYS A 8 -2.895 -0.207 4.514 1.00 0.00 N ATOM 0 H LYS A 8 -2.743 -5.453 0.558 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.838 -3.347 0.559 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.993 -3.921 1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.929 -4.943 2.902 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.549 -2.973 3.524 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.549 -1.935 2.527 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.571 -2.673 3.891 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.489 -3.566 4.940 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.818 -1.571 6.122 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.280 -1.294 5.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.323 0.615 4.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.869 -0.311 3.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.878 -0.066 4.823 1.00 0.00 H new ATOM 140 N ARG A 9 1.339 -4.176 1.310 1.00 0.00 N ATOM 141 CA ARG A 9 2.724 -4.586 1.595 1.00 0.00 C ATOM 142 C ARG A 9 3.512 -3.456 2.270 1.00 0.00 C ATOM 143 O ARG A 9 3.195 -2.281 2.103 1.00 0.00 O ATOM 144 CB ARG A 9 3.416 -4.986 0.276 1.00 0.00 C ATOM 145 CG ARG A 9 2.897 -6.272 -0.389 1.00 0.00 C ATOM 146 CD ARG A 9 3.129 -7.510 0.487 1.00 0.00 C ATOM 147 NE ARG A 9 2.637 -8.737 -0.159 1.00 0.00 N ATOM 148 CZ ARG A 9 1.429 -9.272 -0.027 1.00 0.00 C ATOM 149 NH1 ARG A 9 0.462 -8.733 0.671 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.126 -10.405 -0.608 1.00 0.00 N ATOM 0 H ARG A 9 1.274 -3.193 1.048 1.00 0.00 H new ATOM 0 HA ARG A 9 2.700 -5.435 2.279 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.309 -4.164 -0.432 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.482 -5.104 0.468 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.832 -6.169 -0.594 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.395 -6.409 -1.349 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.194 -7.612 0.697 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.626 -7.377 1.445 1.00 0.00 H new ATOM 0 HE ARG A 9 3.290 -9.226 -0.770 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.614 -7.848 1.155 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.444 -9.198 0.731 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.823 -10.891 -1.173 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.193 -10.802 -0.496 1.00 0.00 H new ATOM 164 N MET A 10 4.568 -3.812 3.007 1.00 0.00 N ATOM 165 CA MET A 10 5.473 -2.853 3.650 1.00 0.00 C ATOM 166 C MET A 10 6.631 -2.491 2.708 1.00 0.00 C ATOM 167 O MET A 10 7.239 -3.361 2.087 1.00 0.00 O ATOM 168 CB MET A 10 5.970 -3.440 4.979 1.00 0.00 C ATOM 169 CG MET A 10 6.721 -2.428 5.855 1.00 0.00 C ATOM 170 SD MET A 10 8.485 -2.249 5.478 1.00 0.00 S ATOM 171 CE MET A 10 8.887 -0.860 6.568 1.00 0.00 C ATOM 0 H MET A 10 4.822 -4.785 3.176 1.00 0.00 H new ATOM 0 HA MET A 10 4.940 -1.927 3.865 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.118 -3.828 5.536 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.626 -4.285 4.771 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.242 -1.454 5.751 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.616 -2.725 6.898 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.943 -0.611 6.466 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.282 0.004 6.294 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.678 -1.136 7.601 1.00 0.00 H new ATOM 181 N PHE A 11 6.923 -1.194 2.616 1.00 0.00 N ATOM 182 CA PHE A 11 8.003 -0.602 1.834 1.00 0.00 C ATOM 183 C PHE A 11 9.179 -0.268 2.764 1.00 0.00 C ATOM 184 O PHE A 11 9.059 0.588 3.646 1.00 0.00 O ATOM 185 CB PHE A 11 7.479 0.647 1.113 1.00 0.00 C ATOM 186 CG PHE A 11 8.406 1.167 0.035 1.00 0.00 C ATOM 187 CD1 PHE A 11 8.486 0.495 -1.200 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.175 2.326 0.253 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.340 0.974 -2.209 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.021 2.809 -0.761 1.00 0.00 C ATOM 191 CZ PHE A 11 10.108 2.131 -1.990 1.00 0.00 C ATOM 0 H PHE A 11 6.380 -0.490 3.115 1.00 0.00 H new ATOM 0 HA PHE A 11 8.358 -1.304 1.080 1.00 0.00 H new ATOM 0 HB2 PHE A 11 6.511 0.418 0.667 1.00 0.00 H new ATOM 0 HB3 PHE A 11 7.313 1.435 1.847 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.891 -0.389 -1.372 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.115 2.844 1.199 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.406 0.453 -3.153 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.605 3.702 -0.596 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.764 2.499 -2.765 1.00 0.00 H new ATOM 201 N ALA A 12 10.316 -0.947 2.560 1.00 0.00 N ATOM 202 CA ALA A 12 11.486 -0.950 3.446 1.00 0.00 C ATOM 203 C ALA A 12 12.076 0.426 3.817 1.00 0.00 C ATOM 204 O ALA A 12 12.764 0.529 4.829 1.00 0.00 O ATOM 205 CB ALA A 12 12.554 -1.846 2.810 1.00 0.00 C ATOM 0 H ALA A 12 10.450 -1.534 1.737 1.00 0.00 H new ATOM 0 HA ALA A 12 11.138 -1.332 4.406 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.438 -1.868 3.448 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.162 -2.857 2.699 1.00 0.00 H new ATOM 0 HB3 ALA A 12 12.823 -1.452 1.830 1.00 0.00 H new ATOM 211 N ASN A 13 11.781 1.491 3.058 1.00 0.00 N ATOM 212 CA ASN A 13 12.152 2.865 3.418 1.00 0.00 C ATOM 213 C ASN A 13 11.337 3.426 4.613 1.00 0.00 C ATOM 214 O ASN A 13 11.628 4.527 5.078 1.00 0.00 O ATOM 215 CB ASN A 13 12.015 3.748 2.159 1.00 0.00 C ATOM 216 CG ASN A 13 12.993 4.918 2.100 1.00 0.00 C ATOM 217 OD1 ASN A 13 13.705 5.095 1.125 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.060 5.746 3.119 1.00 0.00 N ATOM 0 H ASN A 13 11.277 1.422 2.174 1.00 0.00 H new ATOM 0 HA ASN A 13 13.186 2.868 3.764 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.159 3.125 1.276 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.998 4.138 2.112 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.706 6.535 3.094 1.00 0.00 H new ATOM 0 HD22 ASN A 13 12.466 5.600 3.935 1.00 0.00 H new ATOM 225 N GLY A 14 10.315 2.703 5.095 1.00 0.00 N ATOM 226 CA GLY A 14 9.422 3.131 6.174 1.00 0.00 C ATOM 227 C GLY A 14 8.107 3.674 5.615 1.00 0.00 C ATOM 228 O GLY A 14 7.807 4.860 5.739 1.00 0.00 O ATOM 0 H GLY A 14 10.083 1.778 4.732 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.219 2.291 6.838 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.911 3.899 6.773 1.00 0.00 H new ATOM 232 N THR A 15 7.351 2.831 4.906 1.00 0.00 N ATOM 233 CA THR A 15 6.112 3.199 4.196 1.00 0.00 C ATOM 234 C THR A 15 5.297 1.924 3.912 1.00 0.00 C ATOM 235 O THR A 15 5.787 0.817 4.135 1.00 0.00 O ATOM 236 CB THR A 15 6.503 4.013 2.938 1.00 0.00 C ATOM 237 OG1 THR A 15 6.833 5.317 3.360 1.00 0.00 O ATOM 238 CG2 THR A 15 5.459 4.187 1.835 1.00 0.00 C ATOM 0 H THR A 15 7.587 1.844 4.804 1.00 0.00 H new ATOM 0 HA THR A 15 5.460 3.838 4.792 1.00 0.00 H new ATOM 0 HB THR A 15 7.306 3.426 2.492 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.909 5.335 4.337 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.882 4.779 1.023 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.164 3.209 1.455 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.585 4.698 2.239 1.00 0.00 H new ATOM 246 N VAL A 16 4.048 2.054 3.454 1.00 0.00 N ATOM 247 CA VAL A 16 3.227 0.945 2.939 1.00 0.00 C ATOM 248 C VAL A 16 2.892 1.199 1.471 1.00 0.00 C ATOM 249 O VAL A 16 2.717 2.343 1.056 1.00 0.00 O ATOM 250 CB VAL A 16 1.973 0.744 3.822 1.00 0.00 C ATOM 251 CG1 VAL A 16 0.759 0.109 3.123 1.00 0.00 C ATOM 252 CG2 VAL A 16 2.345 -0.167 4.998 1.00 0.00 C ATOM 0 H VAL A 16 3.565 2.952 3.429 1.00 0.00 H new ATOM 0 HA VAL A 16 3.786 0.011 2.987 1.00 0.00 H new ATOM 0 HB VAL A 16 1.671 1.749 4.118 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.062 0.015 3.834 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.448 0.740 2.290 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.030 -0.878 2.749 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.471 -0.319 5.631 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.690 -1.129 4.618 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.139 0.298 5.582 1.00 0.00 H new ATOM 262 N TYR A 17 2.800 0.117 0.696 1.00 0.00 N ATOM 263 CA TYR A 17 2.424 0.124 -0.715 1.00 0.00 C ATOM 264 C TYR A 17 1.488 -1.047 -1.043 1.00 0.00 C ATOM 265 O TYR A 17 1.105 -1.823 -0.164 1.00 0.00 O ATOM 266 CB TYR A 17 3.694 0.124 -1.586 1.00 0.00 C ATOM 267 CG TYR A 17 4.351 -1.230 -1.805 1.00 0.00 C ATOM 268 CD1 TYR A 17 5.150 -1.789 -0.792 1.00 0.00 C ATOM 269 CD2 TYR A 17 4.183 -1.921 -3.025 1.00 0.00 C ATOM 270 CE1 TYR A 17 5.824 -3.004 -1.008 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.857 -3.135 -3.245 1.00 0.00 C ATOM 272 CZ TYR A 17 5.683 -3.679 -2.239 1.00 0.00 C ATOM 273 OH TYR A 17 6.324 -4.859 -2.454 1.00 0.00 O ATOM 0 H TYR A 17 2.993 -0.821 1.048 1.00 0.00 H new ATOM 0 HA TYR A 17 1.865 1.033 -0.936 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.443 0.546 -2.559 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.425 0.791 -1.128 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.247 -1.282 0.157 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.536 -1.517 -3.790 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.449 -3.420 -0.232 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.742 -3.652 -4.186 1.00 0.00 H new ATOM 0 HH TYR A 17 6.115 -5.186 -3.354 1.00 0.00 H new ATOM 283 N TYR A 18 1.123 -1.170 -2.320 1.00 0.00 N ATOM 284 CA TYR A 18 0.222 -2.181 -2.850 1.00 0.00 C ATOM 285 C TYR A 18 0.862 -2.885 -4.038 1.00 0.00 C ATOM 286 O TYR A 18 1.314 -2.245 -4.989 1.00 0.00 O ATOM 287 CB TYR A 18 -1.131 -1.551 -3.208 1.00 0.00 C ATOM 288 CG TYR A 18 -1.813 -1.014 -1.973 1.00 0.00 C ATOM 289 CD1 TYR A 18 -1.431 0.243 -1.468 1.00 0.00 C ATOM 290 CD2 TYR A 18 -2.698 -1.834 -1.247 1.00 0.00 C ATOM 291 CE1 TYR A 18 -1.848 0.642 -0.191 1.00 0.00 C ATOM 292 CE2 TYR A 18 -3.166 -1.413 0.007 1.00 0.00 C ATOM 293 CZ TYR A 18 -2.716 -0.188 0.546 1.00 0.00 C ATOM 294 OH TYR A 18 -3.131 0.205 1.774 1.00 0.00 O ATOM 0 H TYR A 18 1.466 -0.536 -3.042 1.00 0.00 H new ATOM 0 HA TYR A 18 0.036 -2.937 -2.087 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.984 -0.746 -3.927 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.768 -2.294 -3.687 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.816 0.900 -2.065 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.015 -2.783 -1.654 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.507 1.578 0.225 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.867 -2.023 0.557 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.023 -0.160 1.950 1.00 0.00 H new ATOM 304 N PHE A 19 0.886 -4.216 -3.967 1.00 0.00 N ATOM 305 CA PHE A 19 1.419 -5.105 -4.992 1.00 0.00 C ATOM 306 C PHE A 19 0.278 -5.932 -5.583 1.00 0.00 C ATOM 307 O PHE A 19 -0.514 -6.514 -4.844 1.00 0.00 O ATOM 308 CB PHE A 19 2.482 -6.004 -4.353 1.00 0.00 C ATOM 309 CG PHE A 19 3.009 -7.084 -5.278 1.00 0.00 C ATOM 310 CD1 PHE A 19 3.974 -6.758 -6.250 1.00 0.00 C ATOM 311 CD2 PHE A 19 2.528 -8.404 -5.183 1.00 0.00 C ATOM 312 CE1 PHE A 19 4.472 -7.752 -7.110 1.00 0.00 C ATOM 313 CE2 PHE A 19 3.028 -9.398 -6.043 1.00 0.00 C ATOM 314 CZ PHE A 19 3.999 -9.073 -7.007 1.00 0.00 C ATOM 0 H PHE A 19 0.519 -4.722 -3.161 1.00 0.00 H new ATOM 0 HA PHE A 19 1.879 -4.535 -5.799 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.316 -5.385 -4.021 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.060 -6.474 -3.465 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.332 -5.743 -6.335 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.775 -8.653 -4.450 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.218 -7.502 -7.850 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.666 -10.412 -5.963 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.381 -9.837 -7.668 1.00 0.00 H new ATOM 324 N ASN A 20 0.175 -5.975 -6.910 1.00 0.00 N ATOM 325 CA ASN A 20 -0.856 -6.739 -7.598 1.00 0.00 C ATOM 326 C ASN A 20 -0.382 -8.171 -7.880 1.00 0.00 C ATOM 327 O ASN A 20 0.281 -8.429 -8.883 1.00 0.00 O ATOM 328 CB ASN A 20 -1.291 -5.988 -8.856 1.00 0.00 C ATOM 329 CG ASN A 20 -2.508 -6.653 -9.466 1.00 0.00 C ATOM 330 OD1 ASN A 20 -2.387 -7.680 -10.126 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.686 -6.114 -9.231 1.00 0.00 N ATOM 0 H ASN A 20 0.808 -5.478 -7.537 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.733 -6.838 -6.958 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.519 -4.951 -8.609 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.476 -5.971 -9.579 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.530 -6.551 -9.601 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.755 -5.259 -8.679 1.00 0.00 H new ATOM 338 N HIS A 21 -0.745 -9.124 -7.019 1.00 0.00 N ATOM 339 CA HIS A 21 -0.294 -10.515 -7.123 1.00 0.00 C ATOM 340 C HIS A 21 -0.895 -11.322 -8.300 1.00 0.00 C ATOM 341 O HIS A 21 -0.655 -12.523 -8.384 1.00 0.00 O ATOM 342 CB HIS A 21 -0.373 -11.205 -5.745 1.00 0.00 C ATOM 343 CG HIS A 21 -1.731 -11.518 -5.150 1.00 0.00 C ATOM 344 ND1 HIS A 21 -1.932 -12.048 -3.895 1.00 0.00 N ATOM 345 CD2 HIS A 21 -2.967 -11.358 -5.718 1.00 0.00 C ATOM 346 CE1 HIS A 21 -3.253 -12.211 -3.719 1.00 0.00 C ATOM 347 NE2 HIS A 21 -3.933 -11.769 -4.791 1.00 0.00 N ATOM 0 H HIS A 21 -1.363 -8.953 -6.226 1.00 0.00 H new ATOM 0 HA HIS A 21 0.757 -10.488 -7.410 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.178 -12.143 -5.816 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.160 -10.576 -5.032 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.163 -10.980 -6.710 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.707 -12.639 -2.837 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.946 -11.739 -4.906 1.00 0.00 H new ATOM 355 N ILE A 22 -1.639 -10.680 -9.219 1.00 0.00 N ATOM 356 CA ILE A 22 -2.089 -11.275 -10.494 1.00 0.00 C ATOM 357 C ILE A 22 -1.226 -10.778 -11.677 1.00 0.00 C ATOM 358 O ILE A 22 -1.137 -11.459 -12.696 1.00 0.00 O ATOM 359 CB ILE A 22 -3.608 -11.009 -10.696 1.00 0.00 C ATOM 360 CG1 ILE A 22 -4.415 -11.758 -9.608 1.00 0.00 C ATOM 361 CG2 ILE A 22 -4.107 -11.426 -12.094 1.00 0.00 C ATOM 362 CD1 ILE A 22 -5.932 -11.523 -9.643 1.00 0.00 C ATOM 0 H ILE A 22 -1.951 -9.717 -9.096 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.951 -12.356 -10.456 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.761 -9.933 -10.610 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.226 -12.827 -9.709 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.039 -11.459 -8.629 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.174 -11.217 -12.177 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.567 -10.864 -12.856 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.934 -12.492 -12.239 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.407 -12.090 -8.842 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.139 -10.461 -9.507 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.329 -11.850 -10.604 1.00 0.00 H new ATOM 374 N THR A 23 -0.561 -9.621 -11.548 1.00 0.00 N ATOM 375 CA THR A 23 0.126 -8.922 -12.660 1.00 0.00 C ATOM 376 C THR A 23 1.527 -8.405 -12.320 1.00 0.00 C ATOM 377 O THR A 23 2.203 -7.863 -13.190 1.00 0.00 O ATOM 378 CB THR A 23 -0.684 -7.689 -13.093 1.00 0.00 C ATOM 379 OG1 THR A 23 -0.750 -6.793 -12.004 1.00 0.00 O ATOM 380 CG2 THR A 23 -2.109 -8.007 -13.551 1.00 0.00 C ATOM 0 H THR A 23 -0.480 -9.131 -10.657 1.00 0.00 H new ATOM 0 HA THR A 23 0.211 -9.677 -13.441 1.00 0.00 H new ATOM 0 HB THR A 23 -0.169 -7.261 -13.953 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.026 -7.278 -11.198 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.613 -7.084 -13.839 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.074 -8.684 -14.405 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.656 -8.480 -12.735 1.00 0.00 H new ATOM 388 N ASN A 24 1.940 -8.523 -11.054 1.00 0.00 N ATOM 389 CA ASN A 24 3.125 -7.921 -10.452 1.00 0.00 C ATOM 390 C ASN A 24 3.198 -6.382 -10.584 1.00 0.00 C ATOM 391 O ASN A 24 4.285 -5.819 -10.422 1.00 0.00 O ATOM 392 CB ASN A 24 4.407 -8.711 -10.801 1.00 0.00 C ATOM 393 CG ASN A 24 4.964 -8.496 -12.202 1.00 0.00 C ATOM 394 OD1 ASN A 24 5.045 -9.411 -13.007 1.00 0.00 O ATOM 395 ND2 ASN A 24 5.422 -7.298 -12.502 1.00 0.00 N ATOM 0 H ASN A 24 1.416 -9.081 -10.380 1.00 0.00 H new ATOM 0 HA ASN A 24 3.029 -8.028 -9.372 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.180 -8.447 -10.080 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.201 -9.774 -10.673 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.849 -7.128 -13.413 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.350 -6.540 -11.823 1.00 0.00 H new ATOM 402 N ALA A 25 2.079 -5.692 -10.872 1.00 0.00 N ATOM 403 CA ALA A 25 2.032 -4.228 -10.803 1.00 0.00 C ATOM 404 C ALA A 25 2.200 -3.701 -9.356 1.00 0.00 C ATOM 405 O ALA A 25 1.996 -4.431 -8.384 1.00 0.00 O ATOM 406 CB ALA A 25 0.723 -3.740 -11.437 1.00 0.00 C ATOM 0 H ALA A 25 1.200 -6.127 -11.153 1.00 0.00 H new ATOM 0 HA ALA A 25 2.876 -3.825 -11.364 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.679 -2.652 -11.390 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.681 -4.060 -12.478 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.123 -4.161 -10.894 1.00 0.00 H new ATOM 412 N SER A 26 2.544 -2.413 -9.214 1.00 0.00 N ATOM 413 CA SER A 26 2.865 -1.773 -7.930 1.00 0.00 C ATOM 414 C SER A 26 2.392 -0.316 -7.879 1.00 0.00 C ATOM 415 O SER A 26 2.738 0.453 -8.779 1.00 0.00 O ATOM 416 CB SER A 26 4.380 -1.791 -7.707 1.00 0.00 C ATOM 417 OG SER A 26 5.022 -1.028 -8.713 1.00 0.00 O ATOM 0 H SER A 26 2.608 -1.773 -10.006 1.00 0.00 H new ATOM 0 HA SER A 26 2.348 -2.336 -7.153 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.617 -1.385 -6.723 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.747 -2.817 -7.726 1.00 0.00 H new ATOM 0 HG SER A 26 4.470 -0.250 -8.936 1.00 0.00 H new ATOM 423 N GLN A 27 1.694 0.068 -6.807 1.00 0.00 N ATOM 424 CA GLN A 27 1.267 1.446 -6.516 1.00 0.00 C ATOM 425 C GLN A 27 1.418 1.733 -5.013 1.00 0.00 C ATOM 426 O GLN A 27 1.435 0.803 -4.212 1.00 0.00 O ATOM 427 CB GLN A 27 -0.200 1.639 -6.954 1.00 0.00 C ATOM 428 CG GLN A 27 -0.340 1.808 -8.475 1.00 0.00 C ATOM 429 CD GLN A 27 -1.793 2.002 -8.904 1.00 0.00 C ATOM 430 OE1 GLN A 27 -2.324 3.203 -8.821 1.00 0.00 O flip ATOM 431 NE2 GLN A 27 -2.466 1.076 -9.333 1.00 0.00 N flip ATOM 0 H GLN A 27 1.398 -0.594 -6.089 1.00 0.00 H new ATOM 0 HA GLN A 27 1.895 2.144 -7.070 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.789 0.780 -6.631 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.613 2.515 -6.454 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.250 2.665 -8.799 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.071 0.931 -8.975 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.063 0.141 -9.401 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.430 1.238 -9.623 1.00 0.00 H new ATOM 440 N PHE A 28 1.530 3.003 -4.608 1.00 0.00 N ATOM 441 CA PHE A 28 1.460 3.404 -3.193 1.00 0.00 C ATOM 442 C PHE A 28 0.022 3.728 -2.758 1.00 0.00 C ATOM 443 O PHE A 28 -0.350 3.529 -1.603 1.00 0.00 O ATOM 444 CB PHE A 28 2.385 4.602 -2.951 1.00 0.00 C ATOM 445 CG PHE A 28 3.855 4.241 -3.029 1.00 0.00 C ATOM 446 CD1 PHE A 28 4.465 3.570 -1.952 1.00 0.00 C ATOM 447 CD2 PHE A 28 4.609 4.546 -4.178 1.00 0.00 C ATOM 448 CE1 PHE A 28 5.822 3.214 -2.017 1.00 0.00 C ATOM 449 CE2 PHE A 28 5.968 4.187 -4.244 1.00 0.00 C ATOM 450 CZ PHE A 28 6.575 3.523 -3.164 1.00 0.00 C ATOM 0 H PHE A 28 1.672 3.783 -5.249 1.00 0.00 H new ATOM 0 HA PHE A 28 1.793 2.563 -2.585 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.167 5.376 -3.687 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.172 5.026 -1.970 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.887 3.328 -1.072 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.144 5.056 -5.009 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.287 2.703 -1.187 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.546 4.422 -5.126 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.619 3.250 -3.215 1.00 0.00 H new