USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 252 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 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot -81:sc= -4.03! USER MOD Single : A 25 GLN : amide:sc= -0.224 K(o=-0.22,f=-1.3!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 2.083 1.829 -3.353 1.00 42.43 N ATOM 2 CA PRO A 1 3.467 1.349 -3.394 1.00 24.40 C ATOM 3 C PRO A 1 3.584 -0.030 -4.035 1.00 53.02 C ATOM 4 O PRO A 1 4.389 -0.238 -4.943 1.00 52.41 O ATOM 5 CB PRO A 1 3.865 1.287 -1.917 1.00 72.40 C ATOM 6 CG PRO A 1 2.578 1.115 -1.185 1.00 64.15 C ATOM 7 CD PRO A 1 1.546 1.862 -1.983 1.00 13.42 C ATOM 0 H2 PRO A 1 1.498 1.225 -3.931 1.00 42.43 H new ATOM 0 H3 PRO A 1 2.037 2.764 -3.757 1.00 42.43 H new ATOM 0 HA PRO A 1 4.105 1.997 -3.995 1.00 24.40 H new ATOM 0 HB2 PRO A 1 4.544 0.456 -1.724 1.00 72.40 H new ATOM 0 HB3 PRO A 1 4.378 2.197 -1.607 1.00 72.40 H new ATOM 0 HG2 PRO A 1 2.316 0.060 -1.098 1.00 64.15 H new ATOM 0 HG3 PRO A 1 2.649 1.510 -0.172 1.00 64.15 H new ATOM 0 HD2 PRO A 1 0.568 1.384 -1.923 1.00 13.42 H new ATOM 0 HD3 PRO A 1 1.423 2.884 -1.624 1.00 13.42 H new ATOM 15 N VAL A 2 2.774 -0.970 -3.558 1.00 21.04 N ATOM 16 CA VAL A 2 2.785 -2.329 -4.086 1.00 3.03 C ATOM 17 C VAL A 2 1.385 -2.770 -4.497 1.00 21.32 C ATOM 18 O VAL A 2 1.196 -3.872 -5.013 1.00 43.25 O ATOM 19 CB VAL A 2 3.344 -3.327 -3.054 1.00 62.35 C ATOM 20 CG1 VAL A 2 3.636 -4.667 -3.712 1.00 60.42 C ATOM 21 CG2 VAL A 2 4.594 -2.766 -2.393 1.00 15.42 C ATOM 0 H VAL A 2 2.102 -0.815 -2.807 1.00 21.04 H new ATOM 0 HA VAL A 2 3.433 -2.323 -4.963 1.00 3.03 H new ATOM 0 HB VAL A 2 2.591 -3.484 -2.281 1.00 62.35 H new ATOM 0 HG11 VAL A 2 4.030 -5.359 -2.968 1.00 60.42 H new ATOM 0 HG12 VAL A 2 2.717 -5.073 -4.135 1.00 60.42 H new ATOM 0 HG13 VAL A 2 4.371 -4.530 -4.506 1.00 60.42 H new ATOM 0 HG21 VAL A 2 4.975 -3.484 -1.667 1.00 15.42 H new ATOM 0 HG22 VAL A 2 5.354 -2.579 -3.152 1.00 15.42 H new ATOM 0 HG23 VAL A 2 4.350 -1.833 -1.886 1.00 15.42 H new ATOM 31 N PHE A 3 0.405 -1.903 -4.264 1.00 63.24 N ATOM 32 CA PHE A 3 -0.979 -2.203 -4.610 1.00 72.31 C ATOM 33 C PHE A 3 -1.340 -1.616 -5.971 1.00 45.54 C ATOM 34 O PHE A 3 -2.309 -2.034 -6.604 1.00 61.43 O ATOM 35 CB PHE A 3 -1.925 -1.656 -3.539 1.00 42.31 C ATOM 36 CG PHE A 3 -2.920 -2.666 -3.045 1.00 21.24 C ATOM 37 CD1 PHE A 3 -4.056 -2.958 -3.783 1.00 24.32 C ATOM 38 CD2 PHE A 3 -2.720 -3.324 -1.842 1.00 65.40 C ATOM 39 CE1 PHE A 3 -4.973 -3.887 -3.330 1.00 32.15 C ATOM 40 CE2 PHE A 3 -3.633 -4.255 -1.384 1.00 15.31 C ATOM 41 CZ PHE A 3 -4.761 -4.537 -2.129 1.00 73.03 C ATOM 0 H PHE A 3 0.544 -0.987 -3.837 1.00 63.24 H new ATOM 0 HA PHE A 3 -1.087 -3.286 -4.662 1.00 72.31 H new ATOM 0 HB2 PHE A 3 -1.336 -1.295 -2.696 1.00 42.31 H new ATOM 0 HB3 PHE A 3 -2.461 -0.798 -3.944 1.00 42.31 H new ATOM 0 HD1 PHE A 3 -4.226 -2.454 -4.723 1.00 24.32 H new ATOM 0 HD2 PHE A 3 -1.840 -3.107 -1.255 1.00 65.40 H new ATOM 0 HE1 PHE A 3 -5.855 -4.105 -3.914 1.00 32.15 H new ATOM 0 HE2 PHE A 3 -3.465 -4.761 -0.445 1.00 15.31 H new ATOM 0 HZ PHE A 3 -5.476 -5.264 -1.774 1.00 73.03 H new ATOM 51 N VAL A 4 -0.552 -0.641 -6.416 1.00 21.31 N ATOM 52 CA VAL A 4 -0.786 0.005 -7.702 1.00 34.32 C ATOM 53 C VAL A 4 0.112 -0.583 -8.784 1.00 5.21 C ATOM 54 O VAL A 4 -0.309 -0.761 -9.926 1.00 74.35 O ATOM 55 CB VAL A 4 -0.546 1.524 -7.619 1.00 21.21 C ATOM 56 CG1 VAL A 4 -0.978 2.204 -8.909 1.00 10.11 C ATOM 57 CG2 VAL A 4 -1.279 2.114 -6.424 1.00 5.33 C ATOM 0 H VAL A 4 0.254 -0.282 -5.904 1.00 21.31 H new ATOM 0 HA VAL A 4 -1.829 -0.176 -7.962 1.00 34.32 H new ATOM 0 HB VAL A 4 0.521 1.699 -7.484 1.00 21.21 H new ATOM 0 HG11 VAL A 4 -0.801 3.277 -8.832 1.00 10.11 H new ATOM 0 HG12 VAL A 4 -0.404 1.801 -9.743 1.00 10.11 H new ATOM 0 HG13 VAL A 4 -2.039 2.023 -9.078 1.00 10.11 H new ATOM 0 HG21 VAL A 4 -1.098 3.188 -6.380 1.00 5.33 H new ATOM 0 HG22 VAL A 4 -2.348 1.930 -6.526 1.00 5.33 H new ATOM 0 HG23 VAL A 4 -0.916 1.648 -5.508 1.00 5.33 H new ATOM 67 N SER A 5 1.354 -0.882 -8.416 1.00 21.20 N ATOM 68 CA SER A 5 2.315 -1.447 -9.356 1.00 71.14 C ATOM 69 C SER A 5 1.893 -2.848 -9.788 1.00 71.23 C ATOM 70 O SER A 5 2.194 -3.285 -10.899 1.00 63.20 O ATOM 71 CB SER A 5 3.709 -1.493 -8.728 1.00 30.11 C ATOM 72 OG SER A 5 4.288 -0.201 -8.676 1.00 51.30 O ATOM 0 H SER A 5 1.718 -0.742 -7.474 1.00 21.20 H new ATOM 0 HA SER A 5 2.343 -0.807 -10.238 1.00 71.14 H new ATOM 0 HB2 SER A 5 3.644 -1.907 -7.722 1.00 30.11 H new ATOM 0 HB3 SER A 5 4.350 -2.159 -9.306 1.00 30.11 H new ATOM 0 HG SER A 5 5.178 -0.257 -8.269 1.00 51.30 H new ATOM 78 N VAL A 6 1.193 -3.548 -8.901 1.00 72.33 N ATOM 79 CA VAL A 6 0.728 -4.900 -9.190 1.00 15.35 C ATOM 80 C VAL A 6 -0.570 -4.875 -9.989 1.00 34.32 C ATOM 81 O VAL A 6 -0.911 -5.843 -10.670 1.00 45.11 O ATOM 82 CB VAL A 6 0.506 -5.705 -7.895 1.00 54.14 C ATOM 83 CG1 VAL A 6 -0.027 -7.093 -8.215 1.00 22.52 C ATOM 84 CG2 VAL A 6 1.796 -5.791 -7.094 1.00 13.20 C ATOM 0 H VAL A 6 0.935 -3.202 -7.977 1.00 72.33 H new ATOM 0 HA VAL A 6 1.506 -5.384 -9.781 1.00 15.35 H new ATOM 0 HB VAL A 6 -0.237 -5.188 -7.288 1.00 54.14 H new ATOM 0 HG11 VAL A 6 -0.178 -7.647 -7.289 1.00 22.52 H new ATOM 0 HG12 VAL A 6 -0.976 -7.005 -8.744 1.00 22.52 H new ATOM 0 HG13 VAL A 6 0.690 -7.623 -8.842 1.00 22.52 H new ATOM 0 HG21 VAL A 6 1.621 -6.363 -6.183 1.00 13.20 H new ATOM 0 HG22 VAL A 6 2.563 -6.285 -7.691 1.00 13.20 H new ATOM 0 HG23 VAL A 6 2.130 -4.787 -6.834 1.00 13.20 H new ATOM 94 N TYR A 7 -1.292 -3.763 -9.901 1.00 64.23 N ATOM 95 CA TYR A 7 -2.554 -3.613 -10.615 1.00 51.11 C ATOM 96 C TYR A 7 -2.337 -2.949 -11.972 1.00 33.14 C ATOM 97 O TYR A 7 -3.128 -3.131 -12.898 1.00 50.45 O ATOM 98 CB TYR A 7 -3.539 -2.790 -9.784 1.00 12.44 C ATOM 99 CG TYR A 7 -4.682 -3.602 -9.219 1.00 74.52 C ATOM 100 CD1 TYR A 7 -4.446 -4.784 -8.527 1.00 2.41 C ATOM 101 CD2 TYR A 7 -5.999 -3.189 -9.378 1.00 14.54 C ATOM 102 CE1 TYR A 7 -5.487 -5.530 -8.010 1.00 54.45 C ATOM 103 CE2 TYR A 7 -7.047 -3.927 -8.863 1.00 72.52 C ATOM 104 CZ TYR A 7 -6.786 -5.097 -8.181 1.00 31.51 C ATOM 105 OH TYR A 7 -7.826 -5.837 -7.667 1.00 33.14 O ATOM 0 H TYR A 7 -1.025 -2.953 -9.342 1.00 64.23 H new ATOM 0 HA TYR A 7 -2.969 -4.607 -10.780 1.00 51.11 H new ATOM 0 HB2 TYR A 7 -3.001 -2.316 -8.963 1.00 12.44 H new ATOM 0 HB3 TYR A 7 -3.944 -1.990 -10.404 1.00 12.44 H new ATOM 0 HD1 TYR A 7 -3.430 -5.125 -8.391 1.00 2.41 H new ATOM 0 HD2 TYR A 7 -6.207 -2.275 -9.914 1.00 14.54 H new ATOM 0 HE1 TYR A 7 -5.286 -6.446 -7.475 1.00 54.45 H new ATOM 0 HE2 TYR A 7 -8.065 -3.590 -8.994 1.00 72.52 H new ATOM 0 HH TYR A 7 -8.676 -5.394 -7.873 1.00 33.14 H new ATOM 115 N LEU A 8 -1.260 -2.180 -12.081 1.00 10.43 N ATOM 116 CA LEU A 8 -0.937 -1.488 -13.324 1.00 25.02 C ATOM 117 C LEU A 8 0.022 -2.316 -14.174 1.00 53.01 C ATOM 118 O LEU A 8 0.292 -1.981 -15.327 1.00 33.24 O ATOM 119 CB LEU A 8 -0.319 -0.121 -13.024 1.00 52.11 C ATOM 120 CG LEU A 8 -0.727 1.019 -13.958 1.00 51.00 C ATOM 121 CD1 LEU A 8 -0.888 2.316 -13.180 1.00 24.55 C ATOM 122 CD2 LEU A 8 0.295 1.187 -15.073 1.00 3.15 C ATOM 0 H LEU A 8 -0.595 -2.020 -11.324 1.00 10.43 H new ATOM 0 HA LEU A 8 -1.862 -1.347 -13.884 1.00 25.02 H new ATOM 0 HB2 LEU A 8 -0.583 0.159 -12.004 1.00 52.11 H new ATOM 0 HB3 LEU A 8 0.766 -0.220 -13.056 1.00 52.11 H new ATOM 0 HG LEU A 8 -1.688 0.768 -14.408 1.00 51.00 H new ATOM 0 HD11 LEU A 8 -1.178 3.115 -13.862 1.00 24.55 H new ATOM 0 HD12 LEU A 8 -1.658 2.190 -12.419 1.00 24.55 H new ATOM 0 HD13 LEU A 8 0.057 2.573 -12.701 1.00 24.55 H new ATOM 0 HD21 LEU A 8 -0.012 2.003 -15.728 1.00 3.15 H new ATOM 0 HD22 LEU A 8 1.270 1.415 -14.642 1.00 3.15 H new ATOM 0 HD23 LEU A 8 0.360 0.264 -15.649 1.00 3.15 H new ATOM 134 N ASN A 9 0.531 -3.400 -13.597 1.00 51.23 N ATOM 135 CA ASN A 9 1.458 -4.277 -14.303 1.00 31.10 C ATOM 136 C ASN A 9 0.704 -5.351 -15.081 1.00 65.43 C ATOM 137 O ASN A 9 0.885 -5.498 -16.290 1.00 61.12 O ATOM 138 CB ASN A 9 2.426 -4.931 -13.315 1.00 33.40 C ATOM 139 CG ASN A 9 3.105 -6.156 -13.896 1.00 60.33 C ATOM 140 OD1 ASN A 9 3.987 -6.045 -14.748 1.00 25.15 O ATOM 141 ND2 ASN A 9 2.695 -7.333 -13.438 1.00 23.40 N ATOM 0 H ASN A 9 0.317 -3.692 -12.643 1.00 51.23 H new ATOM 0 HA ASN A 9 2.025 -3.672 -15.010 1.00 31.10 H new ATOM 0 HB2 ASN A 9 3.183 -4.205 -13.018 1.00 33.40 H new ATOM 0 HB3 ASN A 9 1.884 -5.213 -12.412 1.00 33.40 H new ATOM 0 HD21 ASN A 9 3.114 -8.192 -13.793 1.00 23.40 H new ATOM 0 HD22 ASN A 9 1.961 -7.378 -12.731 1.00 23.40 H new ATOM 148 N ARG A 10 -0.141 -6.100 -14.380 1.00 3.53 N ATOM 149 CA ARG A 10 -0.921 -7.161 -15.004 1.00 52.33 C ATOM 150 C ARG A 10 -1.895 -6.588 -16.030 1.00 45.24 C ATOM 151 O ARG A 10 -2.231 -7.244 -17.016 1.00 23.21 O ATOM 152 CB ARG A 10 -1.689 -7.951 -13.943 1.00 11.43 C ATOM 153 CG ARG A 10 -1.195 -9.378 -13.770 1.00 13.43 C ATOM 154 CD ARG A 10 -1.577 -9.938 -12.408 1.00 44.14 C ATOM 155 NE ARG A 10 -2.985 -9.707 -12.096 1.00 45.04 N ATOM 156 CZ ARG A 10 -3.979 -10.414 -12.622 1.00 12.53 C ATOM 157 NH1 ARG A 10 -3.721 -11.391 -13.480 1.00 15.30 N ATOM 158 NH2 ARG A 10 -5.235 -10.143 -12.288 1.00 62.53 N ATOM 0 H ARG A 10 -0.303 -5.991 -13.379 1.00 3.53 H new ATOM 0 HA ARG A 10 -0.231 -7.831 -15.517 1.00 52.33 H new ATOM 0 HB2 ARG A 10 -1.612 -7.431 -12.988 1.00 11.43 H new ATOM 0 HB3 ARG A 10 -2.745 -7.971 -14.211 1.00 11.43 H new ATOM 0 HG2 ARG A 10 -1.615 -10.007 -14.554 1.00 13.43 H new ATOM 0 HG3 ARG A 10 -0.111 -9.406 -13.885 1.00 13.43 H new ATOM 0 HD2 ARG A 10 -1.372 -11.008 -12.386 1.00 44.14 H new ATOM 0 HD3 ARG A 10 -0.955 -9.478 -11.640 1.00 44.14 H new ATOM 0 HE ARG A 10 -3.218 -8.963 -11.439 1.00 45.04 H new ATOM 0 HH11 ARG A 10 -2.757 -11.602 -13.738 1.00 15.30 H new ATOM 0 HH12 ARG A 10 -4.487 -11.932 -13.882 1.00 15.30 H new ATOM 0 HH21 ARG A 10 -5.436 -9.392 -11.628 1.00 62.53 H new ATOM 0 HH22 ARG A 10 -5.999 -10.686 -12.692 1.00 62.53 H new ATOM 172 N SER A 11 -2.344 -5.360 -15.791 1.00 42.11 N ATOM 173 CA SER A 11 -3.282 -4.700 -16.692 1.00 22.13 C ATOM 174 C SER A 11 -2.588 -4.273 -17.981 1.00 45.13 C ATOM 175 O SER A 11 -3.234 -4.067 -19.008 1.00 73.23 O ATOM 176 CB SER A 11 -3.907 -3.483 -16.008 1.00 52.43 C ATOM 177 OG SER A 11 -2.912 -2.652 -15.436 1.00 20.15 O ATOM 0 H SER A 11 -2.073 -4.802 -14.981 1.00 42.11 H new ATOM 0 HA SER A 11 -4.069 -5.411 -16.943 1.00 22.13 H new ATOM 0 HB2 SER A 11 -4.488 -2.913 -16.733 1.00 52.43 H new ATOM 0 HB3 SER A 11 -4.599 -3.813 -15.233 1.00 52.43 H new ATOM 0 HG SER A 11 -2.644 -3.014 -14.566 1.00 20.15 H new ATOM 183 N TRP A 12 -1.268 -4.142 -17.919 1.00 45.42 N ATOM 184 CA TRP A 12 -0.484 -3.739 -19.082 1.00 12.33 C ATOM 185 C TRP A 12 -0.628 -4.751 -20.213 1.00 15.12 C ATOM 186 O TRP A 12 -0.713 -4.380 -21.384 1.00 51.23 O ATOM 187 CB TRP A 12 0.990 -3.587 -18.702 1.00 14.24 C ATOM 188 CG TRP A 12 1.698 -2.521 -19.482 1.00 74.12 C ATOM 189 CD1 TRP A 12 1.973 -2.531 -20.820 1.00 32.21 C ATOM 190 CD2 TRP A 12 2.222 -1.290 -18.972 1.00 33.30 C ATOM 191 NE1 TRP A 12 2.637 -1.381 -21.172 1.00 15.31 N ATOM 192 CE2 TRP A 12 2.801 -0.603 -20.057 1.00 14.44 C ATOM 193 CE3 TRP A 12 2.257 -0.701 -17.705 1.00 74.33 C ATOM 194 CZ2 TRP A 12 3.407 0.642 -19.910 1.00 41.10 C ATOM 195 CZ3 TRP A 12 2.859 0.534 -17.561 1.00 61.05 C ATOM 196 CH2 TRP A 12 3.427 1.195 -18.659 1.00 10.34 C ATOM 0 H TRP A 12 -0.718 -4.309 -17.077 1.00 45.42 H new ATOM 0 HA TRP A 12 -0.863 -2.778 -19.429 1.00 12.33 H new ATOM 0 HB2 TRP A 12 1.062 -3.357 -17.639 1.00 14.24 H new ATOM 0 HB3 TRP A 12 1.498 -4.539 -18.858 1.00 14.24 H new ATOM 0 HD1 TRP A 12 1.707 -3.326 -21.501 1.00 32.21 H new ATOM 0 HE1 TRP A 12 2.956 -1.145 -22.112 1.00 15.31 H new ATOM 0 HE3 TRP A 12 1.821 -1.203 -16.854 1.00 74.33 H new ATOM 0 HZ2 TRP A 12 3.846 1.153 -20.754 1.00 41.10 H new ATOM 0 HZ3 TRP A 12 2.893 0.998 -16.586 1.00 61.05 H new ATOM 0 HH2 TRP A 12 3.890 2.160 -18.514 1.00 10.34 H new ATOM 207 N LEU A 13 -0.656 -6.030 -19.856 1.00 31.20 N ATOM 208 CA LEU A 13 -0.791 -7.097 -20.842 1.00 43.31 C ATOM 209 C LEU A 13 -2.150 -7.779 -20.724 1.00 23.31 C ATOM 210 O LEU A 13 -2.529 -8.582 -21.576 1.00 1.13 O ATOM 211 CB LEU A 13 0.327 -8.126 -20.665 1.00 32.12 C ATOM 212 CG LEU A 13 0.641 -8.992 -21.885 1.00 64.11 C ATOM 213 CD1 LEU A 13 1.999 -8.625 -22.464 1.00 71.43 C ATOM 214 CD2 LEU A 13 0.598 -10.468 -21.517 1.00 74.12 C ATOM 0 H LEU A 13 -0.587 -6.354 -18.891 1.00 31.20 H new ATOM 0 HA LEU A 13 -0.714 -6.653 -21.835 1.00 43.31 H new ATOM 0 HB2 LEU A 13 1.236 -7.599 -20.375 1.00 32.12 H new ATOM 0 HB3 LEU A 13 0.061 -8.783 -19.837 1.00 32.12 H new ATOM 0 HG LEU A 13 -0.118 -8.805 -22.644 1.00 64.11 H new ATOM 0 HD11 LEU A 13 2.206 -9.251 -23.332 1.00 71.43 H new ATOM 0 HD12 LEU A 13 1.995 -7.578 -22.765 1.00 71.43 H new ATOM 0 HD13 LEU A 13 2.771 -8.783 -21.710 1.00 71.43 H new ATOM 0 HD21 LEU A 13 0.824 -11.069 -22.398 1.00 74.12 H new ATOM 0 HD22 LEU A 13 1.335 -10.671 -20.740 1.00 74.12 H new ATOM 0 HD23 LEU A 13 -0.396 -10.722 -21.149 1.00 74.12 H new ATOM 226 N GLY A 14 -2.880 -7.453 -19.662 1.00 12.50 N ATOM 227 CA GLY A 14 -4.190 -8.041 -19.453 1.00 20.41 C ATOM 228 C GLY A 14 -5.276 -7.335 -20.241 1.00 25.33 C ATOM 229 O GLY A 14 -6.332 -7.909 -20.509 1.00 21.43 O ATOM 0 H GLY A 14 -2.587 -6.792 -18.942 1.00 12.50 H new ATOM 0 HA2 GLY A 14 -4.163 -9.092 -19.740 1.00 20.41 H new ATOM 0 HA3 GLY A 14 -4.435 -8.006 -18.391 1.00 20.41 H new ATOM 233 N LEU A 15 -5.018 -6.086 -20.612 1.00 25.23 N ATOM 234 CA LEU A 15 -5.982 -5.299 -21.373 1.00 21.35 C ATOM 235 C LEU A 15 -5.292 -4.528 -22.493 1.00 52.02 C ATOM 236 O LEU A 15 -5.716 -3.431 -22.857 1.00 42.20 O ATOM 237 CB LEU A 15 -6.720 -4.329 -20.449 1.00 3.51 C ATOM 238 CG LEU A 15 -8.205 -4.613 -20.225 1.00 55.34 C ATOM 239 CD1 LEU A 15 -8.425 -5.272 -18.873 1.00 12.14 C ATOM 240 CD2 LEU A 15 -9.016 -3.329 -20.333 1.00 70.33 C ATOM 0 H LEU A 15 -4.149 -5.596 -20.398 1.00 25.23 H new ATOM 0 HA LEU A 15 -6.702 -5.984 -21.820 1.00 21.35 H new ATOM 0 HB2 LEU A 15 -6.220 -4.330 -19.480 1.00 3.51 H new ATOM 0 HB3 LEU A 15 -6.621 -3.323 -20.857 1.00 3.51 H new ATOM 0 HG LEU A 15 -8.544 -5.300 -21.000 1.00 55.34 H new ATOM 0 HD11 LEU A 15 -9.488 -5.466 -18.732 1.00 12.14 H new ATOM 0 HD12 LEU A 15 -7.876 -6.213 -18.833 1.00 12.14 H new ATOM 0 HD13 LEU A 15 -8.069 -4.610 -18.083 1.00 12.14 H new ATOM 0 HD21 LEU A 15 -10.071 -3.550 -20.171 1.00 70.33 H new ATOM 0 HD22 LEU A 15 -8.674 -2.618 -19.580 1.00 70.33 H new ATOM 0 HD23 LEU A 15 -8.884 -2.898 -21.325 1.00 70.33 H new ATOM 252 N ARG A 16 -4.229 -5.110 -23.038 1.00 22.12 N ATOM 253 CA ARG A 16 -3.481 -4.478 -24.118 1.00 11.01 C ATOM 254 C ARG A 16 -3.096 -3.048 -23.748 1.00 61.45 C ATOM 255 O ARG A 16 -3.114 -2.152 -24.592 1.00 1.20 O ATOM 256 CB ARG A 16 -4.306 -4.478 -25.406 1.00 61.53 C ATOM 257 CG ARG A 16 -3.493 -4.159 -26.650 1.00 50.51 C ATOM 258 CD ARG A 16 -3.464 -5.334 -27.614 1.00 25.30 C ATOM 259 NE ARG A 16 -4.640 -5.363 -28.478 1.00 73.14 N ATOM 260 CZ ARG A 16 -4.861 -6.306 -29.388 1.00 13.13 C ATOM 261 NH1 ARG A 16 -3.990 -7.292 -29.550 1.00 34.30 N ATOM 262 NH2 ARG A 16 -5.956 -6.264 -30.137 1.00 1.54 N ATOM 0 H ARG A 16 -3.866 -6.019 -22.749 1.00 22.12 H new ATOM 0 HA ARG A 16 -2.568 -5.052 -24.279 1.00 11.01 H new ATOM 0 HB2 ARG A 16 -4.773 -5.455 -25.528 1.00 61.53 H new ATOM 0 HB3 ARG A 16 -5.111 -3.749 -25.312 1.00 61.53 H new ATOM 0 HG2 ARG A 16 -3.917 -3.288 -27.149 1.00 50.51 H new ATOM 0 HG3 ARG A 16 -2.475 -3.897 -26.363 1.00 50.51 H new ATOM 0 HD2 ARG A 16 -2.565 -5.277 -28.228 1.00 25.30 H new ATOM 0 HD3 ARG A 16 -3.406 -6.265 -27.049 1.00 25.30 H new ATOM 0 HE ARG A 16 -5.330 -4.619 -28.378 1.00 73.14 H new ATOM 0 HH11 ARG A 16 -3.148 -7.328 -28.976 1.00 34.30 H new ATOM 0 HH12 ARG A 16 -4.162 -8.015 -30.249 1.00 34.30 H new ATOM 0 HH21 ARG A 16 -6.629 -5.507 -30.014 1.00 1.54 H new ATOM 0 HH22 ARG A 16 -6.124 -6.988 -30.835 1.00 1.54 H new ATOM 276 N PHE A 17 -2.748 -2.843 -22.482 1.00 73.34 N ATOM 277 CA PHE A 17 -2.360 -1.523 -22.001 1.00 12.25 C ATOM 278 C PHE A 17 -3.536 -0.552 -22.067 1.00 62.33 C ATOM 279 O PHE A 17 -3.380 0.603 -22.465 1.00 12.25 O ATOM 280 CB PHE A 17 -1.189 -0.980 -22.823 1.00 32.45 C ATOM 281 CG PHE A 17 -0.540 0.230 -22.215 1.00 24.35 C ATOM 282 CD1 PHE A 17 -0.274 0.281 -20.856 1.00 32.45 C ATOM 283 CD2 PHE A 17 -0.194 1.316 -23.002 1.00 0.11 C ATOM 284 CE1 PHE A 17 0.323 1.393 -20.294 1.00 13.25 C ATOM 285 CE2 PHE A 17 0.404 2.431 -22.446 1.00 14.45 C ATOM 286 CZ PHE A 17 0.663 2.469 -21.090 1.00 2.44 C ATOM 0 H PHE A 17 -2.727 -3.574 -21.771 1.00 73.34 H new ATOM 0 HA PHE A 17 -2.050 -1.620 -20.961 1.00 12.25 H new ATOM 0 HB2 PHE A 17 -0.441 -1.765 -22.937 1.00 32.45 H new ATOM 0 HB3 PHE A 17 -1.543 -0.729 -23.823 1.00 32.45 H new ATOM 0 HD1 PHE A 17 -0.536 -0.558 -20.229 1.00 32.45 H new ATOM 0 HD2 PHE A 17 -0.394 1.291 -24.063 1.00 0.11 H new ATOM 0 HE1 PHE A 17 0.524 1.421 -19.233 1.00 13.25 H new ATOM 0 HE2 PHE A 17 0.668 3.271 -23.071 1.00 14.45 H new ATOM 0 HZ PHE A 17 1.131 3.339 -20.653 1.00 2.44 H new ATOM 296 N LEU A 18 -4.712 -1.030 -21.677 1.00 12.03 N ATOM 297 CA LEU A 18 -5.916 -0.206 -21.692 1.00 41.11 C ATOM 298 C LEU A 18 -6.463 -0.015 -20.281 1.00 74.22 C ATOM 299 O LEU A 18 -6.958 1.058 -19.937 1.00 12.14 O ATOM 300 CB LEU A 18 -6.983 -0.844 -22.584 1.00 0.44 C ATOM 301 CG LEU A 18 -8.035 0.107 -23.156 1.00 31.02 C ATOM 302 CD1 LEU A 18 -8.162 -0.080 -24.660 1.00 20.13 C ATOM 303 CD2 LEU A 18 -9.378 -0.111 -22.474 1.00 71.22 C ATOM 0 H LEU A 18 -4.858 -1.984 -21.346 1.00 12.03 H new ATOM 0 HA LEU A 18 -5.652 0.772 -22.094 1.00 41.11 H new ATOM 0 HB2 LEU A 18 -6.483 -1.343 -23.414 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -7.494 -1.616 -22.009 1.00 0.44 H new ATOM 0 HG LEU A 18 -7.715 1.131 -22.964 1.00 31.02 H new ATOM 0 HD11 LEU A 18 -8.915 0.605 -25.050 1.00 20.13 H new ATOM 0 HD12 LEU A 18 -7.203 0.127 -25.135 1.00 20.13 H new ATOM 0 HD13 LEU A 18 -8.459 -1.106 -24.875 1.00 20.13 H new ATOM 0 HD21 LEU A 18 -10.115 0.574 -22.894 1.00 71.22 H new ATOM 0 HD22 LEU A 18 -9.705 -1.138 -22.635 1.00 71.22 H new ATOM 0 HD23 LEU A 18 -9.277 0.075 -21.405 1.00 71.22 H new ATOM 315 N ARG A 19 -6.369 -1.063 -19.469 1.00 12.21 N ATOM 316 CA ARG A 19 -6.854 -1.010 -18.095 1.00 31.30 C ATOM 317 C ARG A 19 -5.884 -0.238 -17.205 1.00 53.04 C ATOM 318 O ARG A 19 -6.255 0.237 -16.132 1.00 62.13 O ATOM 319 CB ARG A 19 -7.050 -2.425 -17.546 1.00 51.24 C ATOM 320 CG ARG A 19 -7.290 -2.468 -16.046 1.00 72.31 C ATOM 321 CD ARG A 19 -7.454 -3.896 -15.549 1.00 63.34 C ATOM 322 NE ARG A 19 -8.811 -4.160 -15.078 1.00 5.22 N ATOM 323 CZ ARG A 19 -9.166 -5.274 -14.447 1.00 51.43 C ATOM 324 NH1 ARG A 19 -8.270 -6.222 -14.214 1.00 23.04 N ATOM 325 NH2 ARG A 19 -10.421 -5.440 -14.049 1.00 23.04 N ATOM 0 H ARG A 19 -5.962 -1.958 -19.739 1.00 12.21 H new ATOM 0 HA ARG A 19 -7.812 -0.491 -18.095 1.00 31.30 H new ATOM 0 HB2 ARG A 19 -7.895 -2.889 -18.054 1.00 51.24 H new ATOM 0 HB3 ARG A 19 -6.169 -3.022 -17.782 1.00 51.24 H new ATOM 0 HG2 ARG A 19 -6.455 -1.995 -15.529 1.00 72.31 H new ATOM 0 HG3 ARG A 19 -8.183 -1.892 -15.803 1.00 72.31 H new ATOM 0 HD2 ARG A 19 -7.208 -4.590 -16.353 1.00 63.34 H new ATOM 0 HD3 ARG A 19 -6.747 -4.082 -14.740 1.00 63.34 H new ATOM 0 HE ARG A 19 -9.525 -3.450 -15.242 1.00 5.22 H new ATOM 0 HH11 ARG A 19 -7.305 -6.098 -14.519 1.00 23.04 H new ATOM 0 HH12 ARG A 19 -8.546 -7.076 -13.729 1.00 23.04 H new ATOM 0 HH21 ARG A 19 -11.113 -4.712 -14.228 1.00 23.04 H new ATOM 0 HH22 ARG A 19 -10.694 -6.295 -13.565 1.00 23.04 H new ATOM 339 N ALA A 20 -4.641 -0.117 -17.659 1.00 70.43 N ATOM 340 CA ALA A 20 -3.619 0.598 -16.906 1.00 23.02 C ATOM 341 C ALA A 20 -3.363 1.979 -17.501 1.00 34.51 C ATOM 342 O ALA A 20 -3.175 2.954 -16.773 1.00 42.43 O ATOM 343 CB ALA A 20 -2.329 -0.209 -16.868 1.00 35.24 C ATOM 0 H ALA A 20 -4.318 -0.505 -18.545 1.00 70.43 H new ATOM 0 HA ALA A 20 -3.982 0.732 -15.887 1.00 23.02 H new ATOM 0 HB1 ALA A 20 -1.574 0.337 -16.302 1.00 35.24 H new ATOM 0 HB2 ALA A 20 -2.515 -1.171 -16.390 1.00 35.24 H new ATOM 0 HB3 ALA A 20 -1.972 -0.373 -17.885 1.00 35.24 H new ATOM 349 N LEU A 21 -3.358 2.054 -18.827 1.00 63.12 N ATOM 350 CA LEU A 21 -3.125 3.316 -19.521 1.00 24.02 C ATOM 351 C LEU A 21 -4.178 4.351 -19.138 1.00 21.44 C ATOM 352 O LEU A 21 -3.978 5.552 -19.320 1.00 62.52 O ATOM 353 CB LEU A 21 -3.135 3.098 -21.035 1.00 25.12 C ATOM 354 CG LEU A 21 -2.960 4.350 -21.894 1.00 53.45 C ATOM 355 CD1 LEU A 21 -1.704 5.106 -21.489 1.00 71.40 C ATOM 356 CD2 LEU A 21 -2.910 3.982 -23.370 1.00 74.20 C ATOM 0 H LEU A 21 -3.513 1.256 -19.443 1.00 63.12 H new ATOM 0 HA LEU A 21 -2.147 3.692 -19.221 1.00 24.02 H new ATOM 0 HB2 LEU A 21 -2.340 2.395 -21.286 1.00 25.12 H new ATOM 0 HB3 LEU A 21 -4.078 2.624 -21.307 1.00 25.12 H new ATOM 0 HG LEU A 21 -3.819 5.001 -21.731 1.00 53.45 H new ATOM 0 HD11 LEU A 21 -1.597 5.994 -22.112 1.00 71.40 H new ATOM 0 HD12 LEU A 21 -1.780 5.404 -20.443 1.00 71.40 H new ATOM 0 HD13 LEU A 21 -0.834 4.463 -21.621 1.00 71.40 H new ATOM 0 HD21 LEU A 21 -2.785 4.886 -23.966 1.00 74.20 H new ATOM 0 HD22 LEU A 21 -2.071 3.310 -23.549 1.00 74.20 H new ATOM 0 HD23 LEU A 21 -3.838 3.486 -23.653 1.00 74.20 H new ATOM 368 N ARG A 22 -5.299 3.876 -18.604 1.00 2.53 N ATOM 369 CA ARG A 22 -6.383 4.760 -18.194 1.00 12.44 C ATOM 370 C ARG A 22 -6.266 5.114 -16.714 1.00 34.22 C ATOM 371 O ARG A 22 -6.979 5.985 -16.214 1.00 52.44 O ATOM 372 CB ARG A 22 -7.737 4.102 -18.467 1.00 0.45 C ATOM 373 CG ARG A 22 -8.411 4.600 -19.735 1.00 32.33 C ATOM 374 CD ARG A 22 -7.577 4.289 -20.968 1.00 34.53 C ATOM 375 NE ARG A 22 -6.612 5.346 -21.257 1.00 75.11 N ATOM 376 CZ ARG A 22 -6.951 6.542 -21.726 1.00 72.32 C ATOM 377 NH1 ARG A 22 -8.224 6.830 -21.957 1.00 54.52 N ATOM 378 NH2 ARG A 22 -6.015 7.452 -21.965 1.00 33.44 N ATOM 0 H ARG A 22 -5.480 2.885 -18.445 1.00 2.53 H new ATOM 0 HA ARG A 22 -6.309 5.679 -18.776 1.00 12.44 H new ATOM 0 HB2 ARG A 22 -7.599 3.023 -18.538 1.00 0.45 H new ATOM 0 HB3 ARG A 22 -8.397 4.284 -17.619 1.00 0.45 H new ATOM 0 HG2 ARG A 22 -9.393 4.137 -19.832 1.00 32.33 H new ATOM 0 HG3 ARG A 22 -8.571 5.676 -19.665 1.00 32.33 H new ATOM 0 HD2 ARG A 22 -7.049 3.347 -20.820 1.00 34.53 H new ATOM 0 HD3 ARG A 22 -8.235 4.155 -21.826 1.00 34.53 H new ATOM 0 HE ARG A 22 -5.624 5.156 -21.090 1.00 75.11 H new ATOM 0 HH11 ARG A 22 -8.946 6.133 -21.775 1.00 54.52 H new ATOM 0 HH12 ARG A 22 -8.482 7.749 -22.317 1.00 54.52 H new ATOM 0 HH21 ARG A 22 -5.034 7.233 -21.789 1.00 33.44 H new ATOM 0 HH22 ARG A 22 -6.276 8.370 -22.325 1.00 33.44 H new ATOM 392 N LEU A 23 -5.364 4.432 -16.018 1.00 20.54 N ATOM 393 CA LEU A 23 -5.154 4.673 -14.594 1.00 64.42 C ATOM 394 C LEU A 23 -3.837 5.405 -14.355 1.00 30.54 C ATOM 395 O LEU A 23 -3.648 6.038 -13.316 1.00 20.02 O ATOM 396 CB LEU A 23 -5.162 3.350 -13.826 1.00 60.31 C ATOM 397 CG LEU A 23 -5.640 3.419 -12.375 1.00 71.14 C ATOM 398 CD1 LEU A 23 -7.156 3.313 -12.307 1.00 63.43 C ATOM 399 CD2 LEU A 23 -4.989 2.322 -11.546 1.00 62.32 C ATOM 0 H LEU A 23 -4.766 3.708 -16.416 1.00 20.54 H new ATOM 0 HA LEU A 23 -5.969 5.301 -14.232 1.00 64.42 H new ATOM 0 HB2 LEU A 23 -5.796 2.645 -14.363 1.00 60.31 H new ATOM 0 HB3 LEU A 23 -4.152 2.941 -13.836 1.00 60.31 H new ATOM 0 HG LEU A 23 -5.345 4.383 -11.961 1.00 71.14 H new ATOM 0 HD11 LEU A 23 -7.478 3.364 -11.267 1.00 63.43 H new ATOM 0 HD12 LEU A 23 -7.604 4.135 -12.866 1.00 63.43 H new ATOM 0 HD13 LEU A 23 -7.474 2.364 -12.739 1.00 63.43 H new ATOM 0 HD21 LEU A 23 -5.341 2.387 -10.516 1.00 62.32 H new ATOM 0 HD22 LEU A 23 -5.253 1.349 -11.959 1.00 62.32 H new ATOM 0 HD23 LEU A 23 -3.906 2.444 -11.568 1.00 62.32 H new ATOM 411 N ILE A 24 -2.931 5.315 -15.323 1.00 34.42 N ATOM 412 CA ILE A 24 -1.634 5.971 -15.218 1.00 53.21 C ATOM 413 C ILE A 24 -1.637 7.313 -15.942 1.00 15.42 C ATOM 414 O ILE A 24 -0.752 8.143 -15.734 1.00 74.25 O ATOM 415 CB ILE A 24 -0.510 5.092 -15.796 1.00 61.32 C ATOM 416 CG1 ILE A 24 0.859 5.675 -15.439 1.00 14.21 C ATOM 417 CG2 ILE A 24 -0.660 4.964 -17.305 1.00 1.12 C ATOM 418 CD1 ILE A 24 1.709 4.750 -14.597 1.00 62.45 C ATOM 0 H ILE A 24 -3.072 4.794 -16.189 1.00 34.42 H new ATOM 0 HA ILE A 24 -1.448 6.133 -14.156 1.00 53.21 H new ATOM 0 HB ILE A 24 -0.586 4.097 -15.357 1.00 61.32 H new ATOM 0 HG12 ILE A 24 1.395 5.912 -16.358 1.00 14.21 H new ATOM 0 HG13 ILE A 24 0.717 6.613 -14.903 1.00 14.21 H new ATOM 0 HG21 ILE A 24 0.142 4.340 -17.699 1.00 1.12 H new ATOM 0 HG22 ILE A 24 -1.622 4.508 -17.538 1.00 1.12 H new ATOM 0 HG23 ILE A 24 -0.607 5.953 -17.761 1.00 1.12 H new ATOM 0 HD11 ILE A 24 2.665 5.229 -14.382 1.00 62.45 H new ATOM 0 HD12 ILE A 24 1.194 4.533 -13.661 1.00 62.45 H new ATOM 0 HD13 ILE A 24 1.882 3.821 -15.140 1.00 62.45 H new ATOM 430 N GLN A 25 -2.640 7.520 -16.790 1.00 22.21 N ATOM 431 CA GLN A 25 -2.759 8.762 -17.544 1.00 4.45 C ATOM 432 C GLN A 25 -3.893 9.623 -16.998 1.00 54.25 C ATOM 433 O GLN A 25 -3.993 10.809 -17.313 1.00 2.41 O ATOM 434 CB GLN A 25 -2.995 8.464 -19.025 1.00 40.41 C ATOM 435 CG GLN A 25 -2.253 9.405 -19.961 1.00 21.02 C ATOM 436 CD GLN A 25 -3.188 10.285 -20.767 1.00 34.34 C ATOM 437 OE1 GLN A 25 -4.322 10.542 -20.359 1.00 45.33 O ATOM 438 NE2 GLN A 25 -2.718 10.751 -21.917 1.00 51.34 N ATOM 0 H GLN A 25 -3.381 6.844 -16.972 1.00 22.21 H new ATOM 0 HA GLN A 25 -1.825 9.314 -17.437 1.00 4.45 H new ATOM 0 HB2 GLN A 25 -2.687 7.439 -19.234 1.00 40.41 H new ATOM 0 HB3 GLN A 25 -4.063 8.525 -19.234 1.00 40.41 H new ATOM 0 HG2 GLN A 25 -1.580 10.034 -19.379 1.00 21.02 H new ATOM 0 HG3 GLN A 25 -1.634 8.821 -20.642 1.00 21.02 H new ATOM 0 HE21 GLN A 25 -1.772 10.512 -22.216 1.00 51.34 H new ATOM 0 HE22 GLN A 25 -3.302 11.348 -22.502 1.00 51.34 H new ATOM 447 N PHE A 26 -4.748 9.018 -16.180 1.00 42.20 N ATOM 448 CA PHE A 26 -5.877 9.729 -15.592 1.00 11.20 C ATOM 449 C PHE A 26 -5.405 10.707 -14.520 1.00 54.30 C ATOM 450 O PHE A 26 -5.972 11.788 -14.358 1.00 43.23 O ATOM 451 CB PHE A 26 -6.874 8.737 -14.990 1.00 31.12 C ATOM 452 CG PHE A 26 -7.933 9.388 -14.146 1.00 44.12 C ATOM 453 CD1 PHE A 26 -8.837 10.275 -14.708 1.00 61.42 C ATOM 454 CD2 PHE A 26 -8.023 9.114 -12.791 1.00 62.10 C ATOM 455 CE1 PHE A 26 -9.812 10.875 -13.935 1.00 15.32 C ATOM 456 CE2 PHE A 26 -8.996 9.711 -12.013 1.00 14.12 C ATOM 457 CZ PHE A 26 -9.891 10.594 -12.585 1.00 75.21 C ATOM 0 H PHE A 26 -4.680 8.037 -15.909 1.00 42.20 H new ATOM 0 HA PHE A 26 -6.370 10.294 -16.383 1.00 11.20 H new ATOM 0 HB2 PHE A 26 -7.354 8.182 -15.796 1.00 31.12 H new ATOM 0 HB3 PHE A 26 -6.332 8.012 -14.383 1.00 31.12 H new ATOM 0 HD1 PHE A 26 -8.779 10.500 -15.763 1.00 61.42 H new ATOM 0 HD2 PHE A 26 -7.325 8.426 -12.338 1.00 62.10 H new ATOM 0 HE1 PHE A 26 -10.512 11.563 -14.386 1.00 15.32 H new ATOM 0 HE2 PHE A 26 -9.057 9.487 -10.958 1.00 14.12 H new ATOM 0 HZ PHE A 26 -10.651 11.064 -11.978 1.00 75.21 H new ATOM 467 N SER A 27 -4.365 10.319 -13.790 1.00 1.03 N ATOM 468 CA SER A 27 -3.819 11.159 -12.730 1.00 21.31 C ATOM 469 C SER A 27 -2.823 12.167 -13.295 1.00 13.44 C ATOM 470 O SER A 27 -2.672 13.268 -12.766 1.00 13.30 O ATOM 471 CB SER A 27 -3.139 10.295 -11.665 1.00 53.43 C ATOM 472 OG SER A 27 -4.062 9.898 -10.666 1.00 60.51 O ATOM 0 H SER A 27 -3.883 9.428 -13.913 1.00 1.03 H new ATOM 0 HA SER A 27 -4.643 11.706 -12.272 1.00 21.31 H new ATOM 0 HB2 SER A 27 -2.702 9.413 -12.132 1.00 53.43 H new ATOM 0 HB3 SER A 27 -2.321 10.852 -11.208 1.00 53.43 H new ATOM 0 HG SER A 27 -3.604 9.346 -9.998 1.00 60.51 H new ATOM 478 N GLU A 28 -2.147 11.782 -14.372 1.00 44.00 N ATOM 479 CA GLU A 28 -1.165 12.652 -15.008 1.00 44.22 C ATOM 480 C GLU A 28 -0.117 13.118 -14.001 1.00 51.10 C ATOM 481 O GLU A 28 1.077 13.137 -14.297 1.00 41.42 O ATOM 482 CB GLU A 28 -1.856 13.863 -15.639 1.00 3.03 C ATOM 483 CG GLU A 28 -1.053 14.509 -16.756 1.00 32.43 C ATOM 484 CD GLU A 28 -1.467 15.944 -17.017 1.00 4.14 C ATOM 485 OE1 GLU A 28 -2.566 16.153 -17.571 1.00 61.45 O ATOM 486 OE2 GLU A 28 -0.691 16.858 -16.667 1.00 15.34 O ATOM 0 H GLU A 28 -2.261 10.874 -14.822 1.00 44.00 H new ATOM 0 HA GLU A 28 -0.664 12.081 -15.789 1.00 44.22 H new ATOM 0 HB2 GLU A 28 -2.825 13.554 -16.031 1.00 3.03 H new ATOM 0 HB3 GLU A 28 -2.048 14.606 -14.865 1.00 3.03 H new ATOM 0 HG2 GLU A 28 0.006 14.481 -16.500 1.00 32.43 H new ATOM 0 HG3 GLU A 28 -1.175 13.927 -17.670 1.00 32.43 H new TER 493 GLU A 28