USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 234 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0796 X(o=-0.08,f=-0.00092) USER MOD Single : A 11 SER OG : rot -36:sc= -1.88 USER MOD Single : A 25 GLN : amide:sc= -0.0639 X(o=-0.064,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 2.853 -0.735 -3.277 1.00 54.44 N ATOM 16 CA VAL A 2 2.932 -1.802 -4.267 1.00 65.03 C ATOM 17 C VAL A 2 1.546 -2.200 -4.759 1.00 35.41 C ATOM 18 O VAL A 2 1.410 -2.980 -5.702 1.00 54.45 O ATOM 19 CB VAL A 2 3.639 -3.045 -3.696 1.00 64.50 C ATOM 20 CG1 VAL A 2 3.937 -4.046 -4.802 1.00 75.42 C ATOM 21 CG2 VAL A 2 4.915 -2.646 -2.970 1.00 63.13 C ATOM 0 HA VAL A 2 3.513 -1.415 -5.104 1.00 65.03 H new ATOM 0 HB VAL A 2 2.972 -3.522 -2.977 1.00 64.50 H new ATOM 0 HG11 VAL A 2 4.437 -4.918 -4.379 1.00 75.42 H new ATOM 0 HG12 VAL A 2 3.004 -4.356 -5.273 1.00 75.42 H new ATOM 0 HG13 VAL A 2 4.584 -3.583 -5.547 1.00 75.42 H new ATOM 0 HG21 VAL A 2 5.401 -3.537 -2.573 1.00 63.13 H new ATOM 0 HG22 VAL A 2 5.588 -2.145 -3.666 1.00 63.13 H new ATOM 0 HG23 VAL A 2 4.671 -1.970 -2.150 1.00 63.13 H new ATOM 31 N PHE A 3 0.517 -1.660 -4.113 1.00 62.24 N ATOM 32 CA PHE A 3 -0.861 -1.960 -4.484 1.00 40.55 C ATOM 33 C PHE A 3 -1.152 -1.501 -5.911 1.00 21.44 C ATOM 34 O PHE A 3 -1.932 -2.127 -6.629 1.00 14.35 O ATOM 35 CB PHE A 3 -1.831 -1.285 -3.512 1.00 72.32 C ATOM 36 CG PHE A 3 -2.605 -2.257 -2.668 1.00 12.34 C ATOM 37 CD1 PHE A 3 -1.979 -2.967 -1.656 1.00 15.02 C ATOM 38 CD2 PHE A 3 -3.958 -2.459 -2.885 1.00 75.11 C ATOM 39 CE1 PHE A 3 -2.689 -3.862 -0.878 1.00 13.12 C ATOM 40 CE2 PHE A 3 -4.674 -3.353 -2.110 1.00 3.50 C ATOM 41 CZ PHE A 3 -4.038 -4.054 -1.104 1.00 72.13 C ATOM 0 H PHE A 3 0.612 -1.013 -3.330 1.00 62.24 H new ATOM 0 HA PHE A 3 -0.998 -3.040 -4.433 1.00 40.55 H new ATOM 0 HB2 PHE A 3 -1.272 -0.614 -2.860 1.00 72.32 H new ATOM 0 HB3 PHE A 3 -2.531 -0.669 -4.078 1.00 72.32 H new ATOM 0 HD1 PHE A 3 -0.925 -2.819 -1.473 1.00 15.02 H new ATOM 0 HD2 PHE A 3 -4.460 -1.912 -3.669 1.00 75.11 H new ATOM 0 HE1 PHE A 3 -2.189 -4.411 -0.094 1.00 13.12 H new ATOM 0 HE2 PHE A 3 -5.728 -3.503 -2.291 1.00 3.50 H new ATOM 0 HZ PHE A 3 -4.595 -4.751 -0.495 1.00 72.13 H new ATOM 51 N VAL A 4 -0.519 -0.405 -6.314 1.00 43.53 N ATOM 52 CA VAL A 4 -0.708 0.138 -7.654 1.00 53.31 C ATOM 53 C VAL A 4 0.217 -0.540 -8.658 1.00 32.50 C ATOM 54 O VAL A 4 -0.152 -0.753 -9.813 1.00 14.11 O ATOM 55 CB VAL A 4 -0.455 1.657 -7.685 1.00 55.32 C ATOM 56 CG1 VAL A 4 -0.628 2.199 -9.096 1.00 73.21 C ATOM 57 CG2 VAL A 4 -1.383 2.371 -6.714 1.00 13.41 C ATOM 0 H VAL A 4 0.130 0.125 -5.732 1.00 43.53 H new ATOM 0 HA VAL A 4 -1.744 -0.056 -7.930 1.00 53.31 H new ATOM 0 HB VAL A 4 0.573 1.843 -7.374 1.00 55.32 H new ATOM 0 HG11 VAL A 4 -0.445 3.274 -9.098 1.00 73.21 H new ATOM 0 HG12 VAL A 4 0.081 1.709 -9.763 1.00 73.21 H new ATOM 0 HG13 VAL A 4 -1.644 2.003 -9.439 1.00 73.21 H new ATOM 0 HG21 VAL A 4 -1.191 3.443 -6.749 1.00 13.41 H new ATOM 0 HG22 VAL A 4 -2.419 2.179 -6.993 1.00 13.41 H new ATOM 0 HG23 VAL A 4 -1.205 2.003 -5.704 1.00 13.41 H new ATOM 67 N SER A 5 1.421 -0.879 -8.209 1.00 63.34 N ATOM 68 CA SER A 5 2.402 -1.532 -9.069 1.00 53.44 C ATOM 69 C SER A 5 1.943 -2.937 -9.448 1.00 53.51 C ATOM 70 O SER A 5 2.263 -3.437 -10.526 1.00 60.40 O ATOM 71 CB SER A 5 3.761 -1.598 -8.370 1.00 52.02 C ATOM 72 OG SER A 5 4.452 -2.788 -8.710 1.00 14.30 O ATOM 0 H SER A 5 1.741 -0.713 -7.255 1.00 63.34 H new ATOM 0 HA SER A 5 2.499 -0.942 -9.981 1.00 53.44 H new ATOM 0 HB2 SER A 5 4.361 -0.732 -8.651 1.00 52.02 H new ATOM 0 HB3 SER A 5 3.621 -1.551 -7.290 1.00 52.02 H new ATOM 0 HG SER A 5 5.318 -2.806 -8.252 1.00 14.30 H new ATOM 78 N VAL A 6 1.190 -3.568 -8.553 1.00 13.33 N ATOM 79 CA VAL A 6 0.685 -4.914 -8.792 1.00 31.53 C ATOM 80 C VAL A 6 -0.568 -4.886 -9.660 1.00 42.31 C ATOM 81 O VAL A 6 -0.906 -5.873 -10.313 1.00 34.45 O ATOM 82 CB VAL A 6 0.363 -5.636 -7.470 1.00 22.15 C ATOM 83 CG1 VAL A 6 -0.210 -7.019 -7.741 1.00 51.43 C ATOM 84 CG2 VAL A 6 1.606 -5.727 -6.597 1.00 31.42 C ATOM 0 H VAL A 6 0.916 -3.168 -7.655 1.00 13.33 H new ATOM 0 HA VAL A 6 1.472 -5.458 -9.313 1.00 31.53 H new ATOM 0 HB VAL A 6 -0.389 -5.057 -6.934 1.00 22.15 H new ATOM 0 HG11 VAL A 6 -0.431 -7.513 -6.795 1.00 51.43 H new ATOM 0 HG12 VAL A 6 -1.126 -6.925 -8.324 1.00 51.43 H new ATOM 0 HG13 VAL A 6 0.516 -7.611 -8.298 1.00 51.43 H new ATOM 0 HG21 VAL A 6 1.361 -6.240 -5.667 1.00 31.42 H new ATOM 0 HG22 VAL A 6 2.381 -6.283 -7.124 1.00 31.42 H new ATOM 0 HG23 VAL A 6 1.968 -4.723 -6.373 1.00 31.42 H new ATOM 94 N TYR A 7 -1.252 -3.747 -9.664 1.00 31.21 N ATOM 95 CA TYR A 7 -2.469 -3.590 -10.451 1.00 14.31 C ATOM 96 C TYR A 7 -2.158 -3.004 -11.825 1.00 22.22 C ATOM 97 O TYR A 7 -2.908 -3.201 -12.782 1.00 20.43 O ATOM 98 CB TYR A 7 -3.465 -2.691 -9.715 1.00 62.21 C ATOM 99 CG TYR A 7 -4.866 -2.749 -10.281 1.00 21.44 C ATOM 100 CD1 TYR A 7 -5.250 -1.917 -11.324 1.00 15.40 C ATOM 101 CD2 TYR A 7 -5.805 -3.638 -9.772 1.00 21.42 C ATOM 102 CE1 TYR A 7 -6.530 -1.966 -11.843 1.00 23.00 C ATOM 103 CE2 TYR A 7 -7.086 -3.696 -10.286 1.00 0.24 C ATOM 104 CZ TYR A 7 -7.444 -2.857 -11.321 1.00 23.32 C ATOM 105 OH TYR A 7 -8.719 -2.911 -11.836 1.00 45.40 O ATOM 0 H TYR A 7 -0.984 -2.919 -9.131 1.00 31.21 H new ATOM 0 HA TYR A 7 -2.912 -4.576 -10.588 1.00 14.31 H new ATOM 0 HB2 TYR A 7 -3.494 -2.980 -8.664 1.00 62.21 H new ATOM 0 HB3 TYR A 7 -3.109 -1.661 -9.753 1.00 62.21 H new ATOM 0 HD1 TYR A 7 -4.536 -1.220 -11.737 1.00 15.40 H new ATOM 0 HD2 TYR A 7 -5.529 -4.295 -8.961 1.00 21.42 H new ATOM 0 HE1 TYR A 7 -6.813 -1.310 -12.653 1.00 23.00 H new ATOM 0 HE2 TYR A 7 -7.803 -4.394 -9.880 1.00 0.24 H new ATOM 0 HH TYR A 7 -9.236 -3.592 -11.358 1.00 45.40 H new ATOM 115 N LEU A 8 -1.046 -2.283 -11.915 1.00 24.51 N ATOM 116 CA LEU A 8 -0.632 -1.669 -13.172 1.00 0.45 C ATOM 117 C LEU A 8 0.207 -2.635 -14.001 1.00 23.54 C ATOM 118 O LEU A 8 0.417 -2.424 -15.194 1.00 64.11 O ATOM 119 CB LEU A 8 0.162 -0.390 -12.899 1.00 64.03 C ATOM 120 CG LEU A 8 1.014 0.131 -14.058 1.00 31.43 C ATOM 121 CD1 LEU A 8 0.132 0.542 -15.226 1.00 74.11 C ATOM 122 CD2 LEU A 8 1.877 1.298 -13.602 1.00 64.03 C ATOM 0 H LEU A 8 -0.415 -2.109 -11.133 1.00 24.51 H new ATOM 0 HA LEU A 8 -1.529 -1.419 -13.739 1.00 0.45 H new ATOM 0 HB2 LEU A 8 -0.538 0.393 -12.608 1.00 64.03 H new ATOM 0 HB3 LEU A 8 0.815 -0.567 -12.045 1.00 64.03 H new ATOM 0 HG LEU A 8 1.671 -0.672 -14.391 1.00 31.43 H new ATOM 0 HD11 LEU A 8 0.755 0.910 -16.041 1.00 74.11 H new ATOM 0 HD12 LEU A 8 -0.442 -0.319 -15.569 1.00 74.11 H new ATOM 0 HD13 LEU A 8 -0.550 1.330 -14.907 1.00 74.11 H new ATOM 0 HD21 LEU A 8 2.476 1.656 -14.439 1.00 64.03 H new ATOM 0 HD22 LEU A 8 1.238 2.104 -13.242 1.00 64.03 H new ATOM 0 HD23 LEU A 8 2.536 0.971 -12.798 1.00 64.03 H new ATOM 134 N ASN A 9 0.683 -3.698 -13.359 1.00 73.13 N ATOM 135 CA ASN A 9 1.498 -4.699 -14.038 1.00 73.01 C ATOM 136 C ASN A 9 0.621 -5.693 -14.794 1.00 41.22 C ATOM 137 O ASN A 9 0.708 -5.807 -16.017 1.00 35.20 O ATOM 138 CB ASN A 9 2.376 -5.442 -13.029 1.00 40.50 C ATOM 139 CG ASN A 9 2.898 -6.757 -13.574 1.00 52.13 C ATOM 140 OD1 ASN A 9 2.751 -7.805 -12.945 1.00 12.43 O ATOM 141 ND2 ASN A 9 3.511 -6.708 -14.751 1.00 4.41 N ATOM 0 H ASN A 9 0.518 -3.888 -12.370 1.00 73.13 H new ATOM 0 HA ASN A 9 2.137 -4.185 -14.756 1.00 73.01 H new ATOM 0 HB2 ASN A 9 3.218 -4.809 -12.748 1.00 40.50 H new ATOM 0 HB3 ASN A 9 1.802 -5.630 -12.122 1.00 40.50 H new ATOM 0 HD21 ASN A 9 3.882 -7.561 -15.169 1.00 4.41 H new ATOM 0 HD22 ASN A 9 3.610 -5.817 -15.238 1.00 4.41 H new ATOM 148 N ARG A 10 -0.223 -6.409 -14.058 1.00 44.31 N ATOM 149 CA ARG A 10 -1.115 -7.393 -14.659 1.00 23.04 C ATOM 150 C ARG A 10 -2.072 -6.729 -15.644 1.00 61.44 C ATOM 151 O ARG A 10 -2.559 -7.368 -16.577 1.00 53.22 O ATOM 152 CB ARG A 10 -1.908 -8.123 -13.573 1.00 54.42 C ATOM 153 CG ARG A 10 -1.774 -9.635 -13.633 1.00 71.44 C ATOM 154 CD ARG A 10 -2.574 -10.220 -14.787 1.00 64.21 C ATOM 155 NE ARG A 10 -3.647 -11.094 -14.321 1.00 55.35 N ATOM 156 CZ ARG A 10 -4.395 -11.835 -15.131 1.00 54.25 C ATOM 157 NH1 ARG A 10 -4.187 -11.808 -16.441 1.00 20.44 N ATOM 158 NH2 ARG A 10 -5.354 -12.605 -14.632 1.00 42.31 N ATOM 0 H ARG A 10 -0.308 -6.326 -13.045 1.00 44.31 H new ATOM 0 HA ARG A 10 -0.506 -8.115 -15.202 1.00 23.04 H new ATOM 0 HB2 ARG A 10 -1.573 -7.776 -12.595 1.00 54.42 H new ATOM 0 HB3 ARG A 10 -2.961 -7.856 -13.663 1.00 54.42 H new ATOM 0 HG2 ARG A 10 -0.724 -9.904 -13.744 1.00 71.44 H new ATOM 0 HG3 ARG A 10 -2.117 -10.069 -12.694 1.00 71.44 H new ATOM 0 HD2 ARG A 10 -2.998 -9.411 -15.381 1.00 64.21 H new ATOM 0 HD3 ARG A 10 -1.908 -10.781 -15.442 1.00 64.21 H new ATOM 0 HE ARG A 10 -3.832 -11.138 -13.319 1.00 55.35 H new ATOM 0 HH11 ARG A 10 -3.451 -11.217 -16.828 1.00 20.44 H new ATOM 0 HH12 ARG A 10 -4.763 -12.378 -17.061 1.00 20.44 H new ATOM 0 HH21 ARG A 10 -5.517 -12.628 -13.625 1.00 42.31 H new ATOM 0 HH22 ARG A 10 -5.928 -13.173 -15.255 1.00 42.31 H new ATOM 172 N SER A 11 -2.337 -5.445 -15.430 1.00 42.43 N ATOM 173 CA SER A 11 -3.239 -4.695 -16.297 1.00 61.30 C ATOM 174 C SER A 11 -2.563 -4.359 -17.623 1.00 15.40 C ATOM 175 O SER A 11 -3.231 -4.107 -18.626 1.00 35.21 O ATOM 176 CB SER A 11 -3.696 -3.410 -15.604 1.00 32.41 C ATOM 177 OG SER A 11 -4.648 -2.716 -16.392 1.00 65.52 O ATOM 0 H SER A 11 -1.940 -4.901 -14.664 1.00 42.43 H new ATOM 0 HA SER A 11 -4.110 -5.318 -16.501 1.00 61.30 H new ATOM 0 HB2 SER A 11 -4.129 -3.651 -14.633 1.00 32.41 H new ATOM 0 HB3 SER A 11 -2.835 -2.767 -15.418 1.00 32.41 H new ATOM 0 HG SER A 11 -4.420 -2.812 -17.340 1.00 65.52 H new ATOM 183 N TRP A 12 -1.235 -4.356 -17.619 1.00 15.12 N ATOM 184 CA TRP A 12 -0.468 -4.050 -18.821 1.00 73.00 C ATOM 185 C TRP A 12 -0.728 -5.085 -19.910 1.00 51.55 C ATOM 186 O TRP A 12 -0.798 -4.750 -21.094 1.00 34.21 O ATOM 187 CB TRP A 12 1.026 -3.996 -18.497 1.00 73.15 C ATOM 188 CG TRP A 12 1.765 -2.951 -19.277 1.00 60.32 C ATOM 189 CD1 TRP A 12 1.992 -2.941 -20.624 1.00 21.31 C ATOM 190 CD2 TRP A 12 2.376 -1.766 -18.757 1.00 14.54 C ATOM 191 NE1 TRP A 12 2.707 -1.821 -20.972 1.00 1.32 N ATOM 192 CE2 TRP A 12 2.954 -1.083 -19.845 1.00 0.35 C ATOM 193 CE3 TRP A 12 2.488 -1.213 -17.478 1.00 41.00 C ATOM 194 CZ2 TRP A 12 3.635 0.122 -19.690 1.00 14.01 C ATOM 195 CZ3 TRP A 12 3.164 -0.017 -17.326 1.00 62.42 C ATOM 196 CH2 TRP A 12 3.730 0.640 -18.427 1.00 13.01 C ATOM 0 H TRP A 12 -0.667 -4.562 -16.797 1.00 15.12 H new ATOM 0 HA TRP A 12 -0.788 -3.075 -19.189 1.00 73.00 H new ATOM 0 HB2 TRP A 12 1.153 -3.802 -17.432 1.00 73.15 H new ATOM 0 HB3 TRP A 12 1.470 -4.971 -18.698 1.00 73.15 H new ATOM 0 HD1 TRP A 12 1.658 -3.702 -21.314 1.00 21.31 H new ATOM 0 HE1 TRP A 12 3.006 -1.578 -21.917 1.00 1.32 H new ATOM 0 HE3 TRP A 12 2.054 -1.711 -16.624 1.00 41.00 H new ATOM 0 HZ2 TRP A 12 4.073 0.630 -20.537 1.00 14.01 H new ATOM 0 HZ3 TRP A 12 3.258 0.419 -16.342 1.00 62.42 H new ATOM 0 HH2 TRP A 12 4.251 1.574 -18.276 1.00 13.01 H new ATOM 207 N LEU A 13 -0.870 -6.341 -19.505 1.00 32.52 N ATOM 208 CA LEU A 13 -1.123 -7.426 -20.448 1.00 1.35 C ATOM 209 C LEU A 13 -2.543 -7.960 -20.295 1.00 33.23 C ATOM 210 O LEU A 13 -3.014 -8.745 -21.117 1.00 21.12 O ATOM 211 CB LEU A 13 -0.115 -8.557 -20.237 1.00 2.34 C ATOM 212 CG LEU A 13 0.986 -8.680 -21.291 1.00 31.12 C ATOM 213 CD1 LEU A 13 2.334 -8.296 -20.702 1.00 44.01 C ATOM 214 CD2 LEU A 13 1.030 -10.094 -21.853 1.00 2.34 C ATOM 0 H LEU A 13 -0.814 -6.635 -18.530 1.00 32.52 H new ATOM 0 HA LEU A 13 -1.010 -7.031 -21.458 1.00 1.35 H new ATOM 0 HB2 LEU A 13 0.355 -8.420 -19.263 1.00 2.34 H new ATOM 0 HB3 LEU A 13 -0.660 -9.500 -20.198 1.00 2.34 H new ATOM 0 HG LEU A 13 0.761 -7.993 -22.107 1.00 31.12 H new ATOM 0 HD11 LEU A 13 3.105 -8.390 -21.467 1.00 44.01 H new ATOM 0 HD12 LEU A 13 2.296 -7.265 -20.349 1.00 44.01 H new ATOM 0 HD13 LEU A 13 2.568 -8.957 -19.868 1.00 44.01 H new ATOM 0 HD21 LEU A 13 1.819 -10.164 -22.602 1.00 2.34 H new ATOM 0 HD22 LEU A 13 1.231 -10.800 -21.047 1.00 2.34 H new ATOM 0 HD23 LEU A 13 0.071 -10.333 -22.313 1.00 2.34 H new ATOM 226 N GLY A 14 -3.223 -7.527 -19.237 1.00 24.21 N ATOM 227 CA GLY A 14 -4.583 -7.971 -18.997 1.00 14.23 C ATOM 228 C GLY A 14 -5.587 -7.273 -19.892 1.00 54.33 C ATOM 229 O GLY A 14 -6.672 -7.797 -20.149 1.00 30.22 O ATOM 0 H GLY A 14 -2.856 -6.877 -18.542 1.00 24.21 H new ATOM 0 HA2 GLY A 14 -4.644 -9.047 -19.158 1.00 14.23 H new ATOM 0 HA3 GLY A 14 -4.843 -7.789 -17.954 1.00 14.23 H new ATOM 233 N LEU A 15 -5.228 -6.086 -20.369 1.00 1.14 N ATOM 234 CA LEU A 15 -6.106 -5.313 -21.240 1.00 74.11 C ATOM 235 C LEU A 15 -5.304 -4.581 -22.311 1.00 11.31 C ATOM 236 O LEU A 15 -5.654 -3.470 -22.712 1.00 23.45 O ATOM 237 CB LEU A 15 -6.918 -4.310 -20.419 1.00 3.42 C ATOM 238 CG LEU A 15 -8.423 -4.569 -20.339 1.00 4.50 C ATOM 239 CD1 LEU A 15 -9.019 -4.685 -21.733 1.00 61.31 C ATOM 240 CD2 LEU A 15 -8.705 -5.825 -19.529 1.00 73.40 C ATOM 0 H LEU A 15 -4.334 -5.638 -20.167 1.00 1.14 H new ATOM 0 HA LEU A 15 -6.788 -6.005 -21.733 1.00 74.11 H new ATOM 0 HB2 LEU A 15 -6.518 -4.293 -19.405 1.00 3.42 H new ATOM 0 HB3 LEU A 15 -6.763 -3.317 -20.840 1.00 3.42 H new ATOM 0 HG LEU A 15 -8.892 -3.724 -19.835 1.00 4.50 H new ATOM 0 HD11 LEU A 15 -10.091 -4.869 -21.656 1.00 61.31 H new ATOM 0 HD12 LEU A 15 -8.848 -3.758 -22.280 1.00 61.31 H new ATOM 0 HD13 LEU A 15 -8.546 -5.511 -22.263 1.00 61.31 H new ATOM 0 HD21 LEU A 15 -9.781 -5.994 -19.482 1.00 73.40 H new ATOM 0 HD22 LEU A 15 -8.224 -6.680 -20.004 1.00 73.40 H new ATOM 0 HD23 LEU A 15 -8.313 -5.702 -18.519 1.00 73.40 H new ATOM 252 N ARG A 16 -4.228 -5.211 -22.772 1.00 15.25 N ATOM 253 CA ARG A 16 -3.377 -4.619 -23.797 1.00 33.52 C ATOM 254 C ARG A 16 -2.938 -3.215 -23.395 1.00 10.51 C ATOM 255 O ARG A 16 -2.839 -2.320 -24.235 1.00 2.33 O ATOM 256 CB ARG A 16 -4.114 -4.571 -25.136 1.00 74.24 C ATOM 257 CG ARG A 16 -3.193 -4.393 -26.332 1.00 75.03 C ATOM 258 CD ARG A 16 -3.748 -5.081 -27.570 1.00 12.20 C ATOM 259 NE ARG A 16 -2.689 -5.498 -28.485 1.00 73.12 N ATOM 260 CZ ARG A 16 -2.911 -5.898 -29.732 1.00 72.13 C ATOM 261 NH1 ARG A 16 -4.147 -5.934 -30.210 1.00 74.33 N ATOM 262 NH2 ARG A 16 -1.895 -6.262 -30.504 1.00 73.52 N ATOM 0 H ARG A 16 -3.925 -6.131 -22.452 1.00 15.25 H new ATOM 0 HA ARG A 16 -2.489 -5.242 -23.901 1.00 33.52 H new ATOM 0 HB2 ARG A 16 -4.684 -5.492 -25.261 1.00 74.24 H new ATOM 0 HB3 ARG A 16 -4.833 -3.752 -25.116 1.00 74.24 H new ATOM 0 HG2 ARG A 16 -3.059 -3.330 -26.534 1.00 75.03 H new ATOM 0 HG3 ARG A 16 -2.209 -4.800 -26.099 1.00 75.03 H new ATOM 0 HD2 ARG A 16 -4.332 -5.951 -27.270 1.00 12.20 H new ATOM 0 HD3 ARG A 16 -4.428 -4.404 -28.087 1.00 12.20 H new ATOM 0 HE ARG A 16 -1.726 -5.481 -28.148 1.00 73.12 H new ATOM 0 HH11 ARG A 16 -4.930 -5.654 -29.620 1.00 74.33 H new ATOM 0 HH12 ARG A 16 -4.315 -6.242 -31.168 1.00 74.33 H new ATOM 0 HH21 ARG A 16 -0.943 -6.235 -30.140 1.00 73.52 H new ATOM 0 HH22 ARG A 16 -2.066 -6.569 -31.461 1.00 73.52 H new ATOM 276 N PHE A 17 -2.677 -3.028 -22.105 1.00 64.14 N ATOM 277 CA PHE A 17 -2.250 -1.732 -21.591 1.00 45.05 C ATOM 278 C PHE A 17 -3.356 -0.693 -21.749 1.00 61.00 C ATOM 279 O PHE A 17 -3.093 0.467 -22.068 1.00 0.44 O ATOM 280 CB PHE A 17 -0.987 -1.263 -22.317 1.00 42.20 C ATOM 281 CG PHE A 17 -0.301 -0.109 -21.642 1.00 74.14 C ATOM 282 CD1 PHE A 17 -0.121 -0.100 -20.269 1.00 35.24 C ATOM 283 CD2 PHE A 17 0.163 0.967 -22.382 1.00 75.20 C ATOM 284 CE1 PHE A 17 0.509 0.960 -19.645 1.00 22.34 C ATOM 285 CE2 PHE A 17 0.794 2.029 -21.764 1.00 2.23 C ATOM 286 CZ PHE A 17 0.967 2.026 -20.393 1.00 53.32 C ATOM 0 H PHE A 17 -2.754 -3.758 -21.397 1.00 64.14 H new ATOM 0 HA PHE A 17 -2.030 -1.845 -20.529 1.00 45.05 H new ATOM 0 HB2 PHE A 17 -0.289 -2.097 -22.391 1.00 42.20 H new ATOM 0 HB3 PHE A 17 -1.249 -0.975 -23.335 1.00 42.20 H new ATOM 0 HD1 PHE A 17 -0.477 -0.931 -19.679 1.00 35.24 H new ATOM 0 HD2 PHE A 17 0.030 0.975 -23.454 1.00 75.20 H new ATOM 0 HE1 PHE A 17 0.643 0.954 -18.573 1.00 22.34 H new ATOM 0 HE2 PHE A 17 1.152 2.861 -22.352 1.00 2.23 H new ATOM 0 HZ PHE A 17 1.459 2.856 -19.908 1.00 53.32 H new ATOM 296 N LEU A 18 -4.594 -1.118 -21.524 1.00 53.14 N ATOM 297 CA LEU A 18 -5.742 -0.226 -21.642 1.00 15.45 C ATOM 298 C LEU A 18 -6.410 -0.016 -20.286 1.00 62.11 C ATOM 299 O LEU A 18 -6.885 1.078 -19.979 1.00 64.43 O ATOM 300 CB LEU A 18 -6.754 -0.793 -22.639 1.00 13.52 C ATOM 301 CG LEU A 18 -7.806 0.188 -23.159 1.00 0.22 C ATOM 302 CD1 LEU A 18 -7.717 0.313 -24.672 1.00 14.11 C ATOM 303 CD2 LEU A 18 -9.201 -0.253 -22.739 1.00 25.10 C ATOM 0 H LEU A 18 -4.829 -2.075 -21.259 1.00 53.14 H new ATOM 0 HA LEU A 18 -5.386 0.738 -22.005 1.00 15.45 H new ATOM 0 HB2 LEU A 18 -6.207 -1.195 -23.492 1.00 13.52 H new ATOM 0 HB3 LEU A 18 -7.269 -1.630 -22.167 1.00 13.52 H new ATOM 0 HG LEU A 18 -7.610 1.167 -22.722 1.00 0.22 H new ATOM 0 HD11 LEU A 18 -8.473 1.015 -25.024 1.00 14.11 H new ATOM 0 HD12 LEU A 18 -6.727 0.676 -24.950 1.00 14.11 H new ATOM 0 HD13 LEU A 18 -7.887 -0.662 -25.128 1.00 14.11 H new ATOM 0 HD21 LEU A 18 -9.936 0.457 -23.118 1.00 25.10 H new ATOM 0 HD22 LEU A 18 -9.408 -1.242 -23.147 1.00 25.10 H new ATOM 0 HD23 LEU A 18 -9.259 -0.290 -21.651 1.00 25.10 H new ATOM 315 N ARG A 19 -6.440 -1.071 -19.478 1.00 13.20 N ATOM 316 CA ARG A 19 -7.048 -1.002 -18.155 1.00 33.03 C ATOM 317 C ARG A 19 -6.130 -0.282 -17.171 1.00 54.13 C ATOM 318 O ARG A 19 -6.577 0.206 -16.133 1.00 62.15 O ATOM 319 CB ARG A 19 -7.362 -2.408 -17.640 1.00 65.33 C ATOM 320 CG ARG A 19 -7.776 -2.444 -16.178 1.00 44.13 C ATOM 321 CD ARG A 19 -8.102 -3.859 -15.726 1.00 54.52 C ATOM 322 NE ARG A 19 -9.327 -4.361 -16.343 1.00 60.22 N ATOM 323 CZ ARG A 19 -9.996 -5.417 -15.894 1.00 60.44 C ATOM 324 NH1 ARG A 19 -9.561 -6.079 -14.831 1.00 14.44 N ATOM 325 NH2 ARG A 19 -11.103 -5.814 -16.510 1.00 4.10 N ATOM 0 H ARG A 19 -6.051 -1.983 -19.716 1.00 13.20 H new ATOM 0 HA ARG A 19 -7.977 -0.437 -18.239 1.00 33.03 H new ATOM 0 HB2 ARG A 19 -8.160 -2.837 -18.245 1.00 65.33 H new ATOM 0 HB3 ARG A 19 -6.484 -3.040 -17.776 1.00 65.33 H new ATOM 0 HG2 ARG A 19 -6.973 -2.040 -15.561 1.00 44.13 H new ATOM 0 HG3 ARG A 19 -8.646 -1.804 -16.029 1.00 44.13 H new ATOM 0 HD2 ARG A 19 -7.272 -4.520 -15.977 1.00 54.52 H new ATOM 0 HD3 ARG A 19 -8.208 -3.878 -14.641 1.00 54.52 H new ATOM 0 HE ARG A 19 -9.688 -3.874 -17.163 1.00 60.22 H new ATOM 0 HH11 ARG A 19 -8.710 -5.778 -14.355 1.00 14.44 H new ATOM 0 HH12 ARG A 19 -10.077 -6.890 -14.489 1.00 14.44 H new ATOM 0 HH21 ARG A 19 -11.440 -5.308 -17.329 1.00 4.10 H new ATOM 0 HH22 ARG A 19 -11.616 -6.625 -16.164 1.00 4.10 H new ATOM 339 N ALA A 20 -4.846 -0.220 -17.506 1.00 24.24 N ATOM 340 CA ALA A 20 -3.865 0.441 -16.653 1.00 54.13 C ATOM 341 C ALA A 20 -3.510 1.822 -17.194 1.00 61.25 C ATOM 342 O ALA A 20 -3.354 2.777 -16.433 1.00 12.31 O ATOM 343 CB ALA A 20 -2.615 -0.415 -16.525 1.00 25.54 C ATOM 0 H ALA A 20 -4.460 -0.619 -18.362 1.00 24.24 H new ATOM 0 HA ALA A 20 -4.307 0.569 -15.665 1.00 54.13 H new ATOM 0 HB1 ALA A 20 -1.892 0.091 -15.886 1.00 25.54 H new ATOM 0 HB2 ALA A 20 -2.877 -1.378 -16.086 1.00 25.54 H new ATOM 0 HB3 ALA A 20 -2.179 -0.573 -17.512 1.00 25.54 H new ATOM 349 N LEU A 21 -3.382 1.920 -18.513 1.00 52.21 N ATOM 350 CA LEU A 21 -3.044 3.185 -19.157 1.00 31.13 C ATOM 351 C LEU A 21 -4.117 4.236 -18.889 1.00 25.01 C ATOM 352 O LEU A 21 -3.884 5.432 -19.062 1.00 41.50 O ATOM 353 CB LEU A 21 -2.876 2.984 -20.664 1.00 20.12 C ATOM 354 CG LEU A 21 -2.758 4.257 -21.502 1.00 14.52 C ATOM 355 CD1 LEU A 21 -1.720 4.081 -22.599 1.00 32.41 C ATOM 356 CD2 LEU A 21 -4.108 4.630 -22.097 1.00 52.44 C ATOM 0 H LEU A 21 -3.507 1.139 -19.157 1.00 52.21 H new ATOM 0 HA LEU A 21 -2.102 3.538 -18.737 1.00 31.13 H new ATOM 0 HB2 LEU A 21 -1.986 2.378 -20.832 1.00 20.12 H new ATOM 0 HB3 LEU A 21 -3.726 2.409 -21.031 1.00 20.12 H new ATOM 0 HG LEU A 21 -2.433 5.069 -20.851 1.00 14.52 H new ATOM 0 HD11 LEU A 21 -1.651 4.998 -23.185 1.00 32.41 H new ATOM 0 HD12 LEU A 21 -0.751 3.862 -22.151 1.00 32.41 H new ATOM 0 HD13 LEU A 21 -2.014 3.257 -23.249 1.00 32.41 H new ATOM 0 HD21 LEU A 21 -4.006 5.539 -22.690 1.00 52.44 H new ATOM 0 HD22 LEU A 21 -4.462 3.819 -22.733 1.00 52.44 H new ATOM 0 HD23 LEU A 21 -4.825 4.800 -21.294 1.00 52.44 H new ATOM 368 N ARG A 22 -5.291 3.781 -18.464 1.00 24.02 N ATOM 369 CA ARG A 22 -6.399 4.682 -18.171 1.00 4.12 C ATOM 370 C ARG A 22 -6.428 5.043 -16.689 1.00 11.54 C ATOM 371 O ARG A 22 -7.151 5.951 -16.274 1.00 22.30 O ATOM 372 CB ARG A 22 -7.727 4.041 -18.577 1.00 23.42 C ATOM 373 CG ARG A 22 -8.893 5.015 -18.597 1.00 42.31 C ATOM 374 CD ARG A 22 -8.562 6.263 -19.402 1.00 32.34 C ATOM 375 NE ARG A 22 -7.985 5.938 -20.703 1.00 71.42 N ATOM 376 CZ ARG A 22 -8.033 6.751 -21.752 1.00 41.22 C ATOM 377 NH1 ARG A 22 -8.628 7.932 -21.653 1.00 23.01 N ATOM 378 NH2 ARG A 22 -7.485 6.384 -22.903 1.00 44.34 N ATOM 0 H ARG A 22 -5.499 2.794 -18.315 1.00 24.02 H new ATOM 0 HA ARG A 22 -6.254 5.596 -18.747 1.00 4.12 H new ATOM 0 HB2 ARG A 22 -7.619 3.597 -19.567 1.00 23.42 H new ATOM 0 HB3 ARG A 22 -7.955 3.229 -17.886 1.00 23.42 H new ATOM 0 HG2 ARG A 22 -9.769 4.527 -19.024 1.00 42.31 H new ATOM 0 HG3 ARG A 22 -9.151 5.297 -17.576 1.00 42.31 H new ATOM 0 HD2 ARG A 22 -9.467 6.853 -19.544 1.00 32.34 H new ATOM 0 HD3 ARG A 22 -7.863 6.882 -18.840 1.00 32.34 H new ATOM 0 HE ARG A 22 -7.519 5.037 -20.812 1.00 71.42 H new ATOM 0 HH11 ARG A 22 -9.050 8.218 -20.770 1.00 23.01 H new ATOM 0 HH12 ARG A 22 -8.663 8.554 -22.460 1.00 23.01 H new ATOM 0 HH21 ARG A 22 -7.026 5.477 -22.983 1.00 44.34 H new ATOM 0 HH22 ARG A 22 -7.523 7.009 -23.708 1.00 44.34 H new ATOM 392 N LEU A 23 -5.639 4.328 -15.895 1.00 0.02 N ATOM 393 CA LEU A 23 -5.575 4.573 -14.458 1.00 65.51 C ATOM 394 C LEU A 23 -4.305 5.335 -14.092 1.00 31.31 C ATOM 395 O LEU A 23 -4.250 6.011 -13.064 1.00 52.13 O ATOM 396 CB LEU A 23 -5.627 3.249 -13.693 1.00 11.13 C ATOM 397 CG LEU A 23 -5.956 3.348 -12.203 1.00 5.14 C ATOM 398 CD1 LEU A 23 -7.118 2.433 -11.850 1.00 53.43 C ATOM 399 CD2 LEU A 23 -4.733 3.007 -11.363 1.00 61.13 C ATOM 0 H LEU A 23 -5.035 3.574 -16.222 1.00 0.02 H new ATOM 0 HA LEU A 23 -6.435 5.181 -14.179 1.00 65.51 H new ATOM 0 HB2 LEU A 23 -6.370 2.607 -14.167 1.00 11.13 H new ATOM 0 HB3 LEU A 23 -4.662 2.753 -13.800 1.00 11.13 H new ATOM 0 HG LEU A 23 -6.249 4.375 -11.983 1.00 5.14 H new ATOM 0 HD11 LEU A 23 -7.337 2.517 -10.786 1.00 53.43 H new ATOM 0 HD12 LEU A 23 -7.997 2.723 -12.426 1.00 53.43 H new ATOM 0 HD13 LEU A 23 -6.854 1.402 -12.085 1.00 53.43 H new ATOM 0 HD21 LEU A 23 -4.985 3.083 -10.305 1.00 61.13 H new ATOM 0 HD22 LEU A 23 -4.410 1.990 -11.587 1.00 61.13 H new ATOM 0 HD23 LEU A 23 -3.927 3.703 -11.594 1.00 61.13 H new ATOM 411 N ILE A 24 -3.288 5.222 -14.940 1.00 12.13 N ATOM 412 CA ILE A 24 -2.021 5.903 -14.707 1.00 1.45 C ATOM 413 C ILE A 24 -1.983 7.252 -15.418 1.00 23.23 C ATOM 414 O ILE A 24 -1.163 8.111 -15.095 1.00 1.11 O ATOM 415 CB ILE A 24 -0.828 5.052 -15.180 1.00 74.25 C ATOM 416 CG1 ILE A 24 -0.865 3.672 -14.520 1.00 44.01 C ATOM 417 CG2 ILE A 24 0.483 5.759 -14.872 1.00 20.51 C ATOM 418 CD1 ILE A 24 -0.852 3.725 -13.008 1.00 41.24 C ATOM 0 H ILE A 24 -3.317 4.665 -15.794 1.00 12.13 H new ATOM 0 HA ILE A 24 -1.940 6.059 -13.631 1.00 1.45 H new ATOM 0 HB ILE A 24 -0.900 4.919 -16.259 1.00 74.25 H new ATOM 0 HG12 ILE A 24 -1.760 3.145 -14.849 1.00 44.01 H new ATOM 0 HG13 ILE A 24 -0.009 3.091 -14.863 1.00 44.01 H new ATOM 0 HG21 ILE A 24 1.316 5.145 -15.212 1.00 20.51 H new ATOM 0 HG22 ILE A 24 0.507 6.720 -15.385 1.00 20.51 H new ATOM 0 HG23 ILE A 24 0.566 5.920 -13.797 1.00 20.51 H new ATOM 0 HD11 ILE A 24 -0.880 2.711 -12.608 1.00 41.24 H new ATOM 0 HD12 ILE A 24 0.056 4.224 -12.669 1.00 41.24 H new ATOM 0 HD13 ILE A 24 -1.723 4.278 -12.656 1.00 41.24 H new ATOM 430 N GLN A 25 -2.876 7.430 -16.385 1.00 71.24 N ATOM 431 CA GLN A 25 -2.945 8.675 -17.141 1.00 61.34 C ATOM 432 C GLN A 25 -4.115 9.532 -16.672 1.00 54.54 C ATOM 433 O GLN A 25 -4.193 10.720 -16.987 1.00 11.34 O ATOM 434 CB GLN A 25 -3.079 8.381 -18.637 1.00 12.23 C ATOM 435 CG GLN A 25 -2.854 9.599 -19.518 1.00 55.13 C ATOM 436 CD GLN A 25 -1.665 9.438 -20.444 1.00 70.32 C ATOM 437 OE1 GLN A 25 -0.636 8.880 -20.061 1.00 33.11 O ATOM 438 NE2 GLN A 25 -1.799 9.926 -21.672 1.00 15.23 N ATOM 0 H GLN A 25 -3.562 6.728 -16.664 1.00 71.24 H new ATOM 0 HA GLN A 25 -2.022 9.228 -16.968 1.00 61.34 H new ATOM 0 HB2 GLN A 25 -2.363 7.606 -18.912 1.00 12.23 H new ATOM 0 HB3 GLN A 25 -4.074 7.980 -18.833 1.00 12.23 H new ATOM 0 HG2 GLN A 25 -3.749 9.784 -20.111 1.00 55.13 H new ATOM 0 HG3 GLN A 25 -2.703 10.475 -18.888 1.00 55.13 H new ATOM 0 HE21 GLN A 25 -2.669 10.381 -21.948 1.00 15.23 H new ATOM 0 HE22 GLN A 25 -1.032 9.846 -22.339 1.00 15.23 H new ATOM 447 N PHE A 26 -5.025 8.923 -15.919 1.00 23.11 N ATOM 448 CA PHE A 26 -6.193 9.631 -15.407 1.00 64.44 C ATOM 449 C PHE A 26 -5.775 10.793 -14.511 1.00 60.31 C ATOM 450 O PHE A 26 -6.424 11.839 -14.490 1.00 22.42 O ATOM 451 CB PHE A 26 -7.096 8.671 -14.630 1.00 55.51 C ATOM 452 CG PHE A 26 -8.170 9.366 -13.841 1.00 63.24 C ATOM 453 CD1 PHE A 26 -9.070 10.213 -14.468 1.00 21.22 C ATOM 454 CD2 PHE A 26 -8.279 9.171 -12.474 1.00 41.20 C ATOM 455 CE1 PHE A 26 -10.058 10.853 -13.744 1.00 42.52 C ATOM 456 CE2 PHE A 26 -9.265 9.809 -11.745 1.00 72.12 C ATOM 457 CZ PHE A 26 -10.156 10.650 -12.382 1.00 14.35 C ATOM 0 H PHE A 26 -4.976 7.940 -15.650 1.00 23.11 H new ATOM 0 HA PHE A 26 -6.746 10.032 -16.256 1.00 64.44 H new ATOM 0 HB2 PHE A 26 -7.561 7.976 -15.329 1.00 55.51 H new ATOM 0 HB3 PHE A 26 -6.484 8.078 -13.951 1.00 55.51 H new ATOM 0 HD1 PHE A 26 -8.999 10.375 -15.533 1.00 21.22 H new ATOM 0 HD2 PHE A 26 -7.585 8.513 -11.972 1.00 41.20 H new ATOM 0 HE1 PHE A 26 -10.753 11.512 -14.243 1.00 42.52 H new ATOM 0 HE2 PHE A 26 -9.338 9.650 -10.679 1.00 72.12 H new ATOM 0 HZ PHE A 26 -10.929 11.148 -11.815 1.00 14.35 H new