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 X(o=0,f=-0.0046) USER MOD Single : A 11 SER OG : rot 114:sc= 0.659 USER MOD Single : A 25 GLN : amide:sc= -0.155 K(o=-0.15,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 2.546 -2.010 -2.957 1.00 5.25 N ATOM 16 CA VAL A 2 2.652 -3.138 -3.874 1.00 55.13 C ATOM 17 C VAL A 2 1.277 -3.572 -4.371 1.00 22.11 C ATOM 18 O VAL A 2 1.123 -4.654 -4.939 1.00 5.24 O ATOM 19 CB VAL A 2 3.348 -4.340 -3.209 1.00 2.31 C ATOM 20 CG1 VAL A 2 3.822 -5.332 -4.260 1.00 50.42 C ATOM 21 CG2 VAL A 2 4.509 -3.871 -2.345 1.00 1.31 C ATOM 0 HA VAL A 2 3.253 -2.803 -4.720 1.00 55.13 H new ATOM 0 HB VAL A 2 2.627 -4.845 -2.567 1.00 2.31 H new ATOM 0 HG11 VAL A 2 4.311 -6.174 -3.771 1.00 50.42 H new ATOM 0 HG12 VAL A 2 2.967 -5.692 -4.833 1.00 50.42 H new ATOM 0 HG13 VAL A 2 4.528 -4.842 -4.931 1.00 50.42 H new ATOM 0 HG21 VAL A 2 4.990 -4.733 -1.882 1.00 1.31 H new ATOM 0 HG22 VAL A 2 5.233 -3.341 -2.964 1.00 1.31 H new ATOM 0 HG23 VAL A 2 4.138 -3.203 -1.568 1.00 1.31 H new ATOM 31 N PHE A 3 0.280 -2.721 -4.154 1.00 33.31 N ATOM 32 CA PHE A 3 -1.084 -3.017 -4.579 1.00 45.11 C ATOM 33 C PHE A 3 -1.430 -2.263 -5.859 1.00 44.55 C ATOM 34 O PHE A 3 -2.307 -2.675 -6.619 1.00 3.34 O ATOM 35 CB PHE A 3 -2.076 -2.650 -3.474 1.00 20.33 C ATOM 36 CG PHE A 3 -2.978 -3.784 -3.078 1.00 54.02 C ATOM 37 CD1 PHE A 3 -4.118 -4.068 -3.813 1.00 33.11 C ATOM 38 CD2 PHE A 3 -2.687 -4.566 -1.972 1.00 44.22 C ATOM 39 CE1 PHE A 3 -4.951 -5.110 -3.451 1.00 22.15 C ATOM 40 CE2 PHE A 3 -3.515 -5.610 -1.605 1.00 51.42 C ATOM 41 CZ PHE A 3 -4.648 -5.883 -2.346 1.00 52.42 C ATOM 0 H PHE A 3 0.390 -1.821 -3.687 1.00 33.31 H new ATOM 0 HA PHE A 3 -1.152 -4.086 -4.778 1.00 45.11 H new ATOM 0 HB2 PHE A 3 -1.523 -2.313 -2.597 1.00 20.33 H new ATOM 0 HB3 PHE A 3 -2.686 -1.811 -3.808 1.00 20.33 H new ATOM 0 HD1 PHE A 3 -4.358 -3.468 -4.678 1.00 33.11 H new ATOM 0 HD2 PHE A 3 -1.802 -4.357 -1.389 1.00 44.22 H new ATOM 0 HE1 PHE A 3 -5.838 -5.320 -4.031 1.00 22.15 H new ATOM 0 HE2 PHE A 3 -3.276 -6.211 -0.740 1.00 51.42 H new ATOM 0 HZ PHE A 3 -5.296 -6.699 -2.063 1.00 52.42 H new ATOM 51 N VAL A 4 -0.734 -1.154 -6.092 1.00 41.05 N ATOM 52 CA VAL A 4 -0.966 -0.341 -7.280 1.00 71.25 C ATOM 53 C VAL A 4 -0.010 -0.724 -8.404 1.00 25.30 C ATOM 54 O VAL A 4 -0.393 -0.763 -9.573 1.00 63.31 O ATOM 55 CB VAL A 4 -0.806 1.160 -6.974 1.00 23.32 C ATOM 56 CG1 VAL A 4 -1.237 1.998 -8.168 1.00 22.23 C ATOM 57 CG2 VAL A 4 -1.600 1.537 -5.732 1.00 44.24 C ATOM 0 H VAL A 4 -0.005 -0.798 -5.474 1.00 41.05 H new ATOM 0 HA VAL A 4 -1.991 -0.532 -7.598 1.00 71.25 H new ATOM 0 HB VAL A 4 0.247 1.364 -6.780 1.00 23.32 H new ATOM 0 HG11 VAL A 4 -1.117 3.055 -7.933 1.00 22.23 H new ATOM 0 HG12 VAL A 4 -0.621 1.746 -9.031 1.00 22.23 H new ATOM 0 HG13 VAL A 4 -2.283 1.794 -8.397 1.00 22.23 H new ATOM 0 HG21 VAL A 4 -1.476 2.601 -5.530 1.00 44.24 H new ATOM 0 HG22 VAL A 4 -2.656 1.319 -5.895 1.00 44.24 H new ATOM 0 HG23 VAL A 4 -1.238 0.961 -4.880 1.00 44.24 H new ATOM 67 N SER A 5 1.238 -1.007 -8.041 1.00 74.13 N ATOM 68 CA SER A 5 2.251 -1.384 -9.019 1.00 62.44 C ATOM 69 C SER A 5 1.916 -2.728 -9.659 1.00 33.55 C ATOM 70 O SER A 5 2.266 -2.986 -10.810 1.00 64.31 O ATOM 71 CB SER A 5 3.629 -1.451 -8.358 1.00 31.34 C ATOM 72 OG SER A 5 4.341 -0.240 -8.539 1.00 44.15 O ATOM 0 H SER A 5 1.571 -0.982 -7.077 1.00 74.13 H new ATOM 0 HA SER A 5 2.267 -0.623 -9.800 1.00 62.44 H new ATOM 0 HB2 SER A 5 3.515 -1.654 -7.293 1.00 31.34 H new ATOM 0 HB3 SER A 5 4.199 -2.278 -8.781 1.00 31.34 H new ATOM 0 HG SER A 5 5.217 -0.308 -8.106 1.00 44.15 H new ATOM 78 N VAL A 6 1.234 -3.583 -8.902 1.00 55.50 N ATOM 79 CA VAL A 6 0.849 -4.900 -9.393 1.00 73.33 C ATOM 80 C VAL A 6 -0.400 -4.819 -10.265 1.00 5.13 C ATOM 81 O VAL A 6 -0.636 -5.681 -11.111 1.00 65.14 O ATOM 82 CB VAL A 6 0.588 -5.878 -8.232 1.00 60.01 C ATOM 83 CG1 VAL A 6 1.873 -6.152 -7.466 1.00 0.35 C ATOM 84 CG2 VAL A 6 -0.488 -5.331 -7.307 1.00 13.22 C ATOM 0 H VAL A 6 0.937 -3.386 -7.946 1.00 55.50 H new ATOM 0 HA VAL A 6 1.682 -5.270 -9.990 1.00 73.33 H new ATOM 0 HB VAL A 6 0.233 -6.821 -8.647 1.00 60.01 H new ATOM 0 HG11 VAL A 6 1.669 -6.845 -6.650 1.00 0.35 H new ATOM 0 HG12 VAL A 6 2.611 -6.590 -8.138 1.00 0.35 H new ATOM 0 HG13 VAL A 6 2.261 -5.218 -7.061 1.00 0.35 H new ATOM 0 HG21 VAL A 6 -0.660 -6.035 -6.492 1.00 13.22 H new ATOM 0 HG22 VAL A 6 -0.164 -4.374 -6.898 1.00 13.22 H new ATOM 0 HG23 VAL A 6 -1.413 -5.192 -7.867 1.00 13.22 H new ATOM 94 N TYR A 7 -1.196 -3.777 -10.052 1.00 63.20 N ATOM 95 CA TYR A 7 -2.422 -3.584 -10.817 1.00 1.41 C ATOM 96 C TYR A 7 -2.167 -2.712 -12.043 1.00 14.54 C ATOM 97 O TYR A 7 -2.894 -2.786 -13.034 1.00 71.34 O ATOM 98 CB TYR A 7 -3.500 -2.947 -9.939 1.00 13.41 C ATOM 99 CG TYR A 7 -4.889 -3.487 -10.198 1.00 3.44 C ATOM 100 CD1 TYR A 7 -5.704 -2.924 -11.171 1.00 55.31 C ATOM 101 CD2 TYR A 7 -5.384 -4.561 -9.469 1.00 13.13 C ATOM 102 CE1 TYR A 7 -6.974 -3.413 -11.410 1.00 62.51 C ATOM 103 CE2 TYR A 7 -6.652 -5.058 -9.702 1.00 21.31 C ATOM 104 CZ TYR A 7 -7.443 -4.481 -10.673 1.00 41.12 C ATOM 105 OH TYR A 7 -8.706 -4.973 -10.909 1.00 53.42 O ATOM 0 H TYR A 7 -1.014 -3.054 -9.356 1.00 63.20 H new ATOM 0 HA TYR A 7 -2.768 -4.561 -11.154 1.00 1.41 H new ATOM 0 HB2 TYR A 7 -3.246 -3.109 -8.891 1.00 13.41 H new ATOM 0 HB3 TYR A 7 -3.501 -1.870 -10.104 1.00 13.41 H new ATOM 0 HD1 TYR A 7 -5.339 -2.089 -11.751 1.00 55.31 H new ATOM 0 HD2 TYR A 7 -4.767 -5.015 -8.707 1.00 13.13 H new ATOM 0 HE1 TYR A 7 -7.596 -2.962 -12.169 1.00 62.51 H new ATOM 0 HE2 TYR A 7 -7.022 -5.894 -9.127 1.00 21.31 H new ATOM 0 HH TYR A 7 -8.882 -5.726 -10.306 1.00 53.42 H new ATOM 115 N LEU A 8 -1.130 -1.885 -11.967 1.00 52.02 N ATOM 116 CA LEU A 8 -0.777 -0.998 -13.070 1.00 52.30 C ATOM 117 C LEU A 8 0.259 -1.648 -13.982 1.00 15.22 C ATOM 118 O LEU A 8 0.581 -1.121 -15.046 1.00 2.25 O ATOM 119 CB LEU A 8 -0.238 0.328 -12.531 1.00 51.51 C ATOM 120 CG LEU A 8 -0.031 1.438 -13.563 1.00 30.22 C ATOM 121 CD1 LEU A 8 -0.872 2.656 -13.213 1.00 71.33 C ATOM 122 CD2 LEU A 8 1.441 1.813 -13.655 1.00 30.41 C ATOM 0 H LEU A 8 -0.519 -1.810 -11.154 1.00 52.02 H new ATOM 0 HA LEU A 8 -1.678 -0.807 -13.653 1.00 52.30 H new ATOM 0 HB2 LEU A 8 -0.925 0.693 -11.767 1.00 51.51 H new ATOM 0 HB3 LEU A 8 0.715 0.136 -12.037 1.00 51.51 H new ATOM 0 HG LEU A 8 -0.353 1.067 -14.536 1.00 30.22 H new ATOM 0 HD11 LEU A 8 -0.712 3.435 -13.958 1.00 71.33 H new ATOM 0 HD12 LEU A 8 -1.926 2.379 -13.199 1.00 71.33 H new ATOM 0 HD13 LEU A 8 -0.582 3.028 -12.231 1.00 71.33 H new ATOM 0 HD21 LEU A 8 1.569 2.604 -14.394 1.00 30.41 H new ATOM 0 HD22 LEU A 8 1.788 2.164 -12.683 1.00 30.41 H new ATOM 0 HD23 LEU A 8 2.021 0.940 -13.954 1.00 30.41 H new ATOM 134 N ASN A 9 0.774 -2.797 -13.558 1.00 22.10 N ATOM 135 CA ASN A 9 1.772 -3.521 -14.337 1.00 44.53 C ATOM 136 C ASN A 9 1.123 -4.636 -15.151 1.00 64.00 C ATOM 137 O ASN A 9 1.404 -4.796 -16.339 1.00 4.21 O ATOM 138 CB ASN A 9 2.845 -4.104 -13.415 1.00 73.22 C ATOM 139 CG ASN A 9 3.647 -5.203 -14.085 1.00 22.13 C ATOM 140 OD1 ASN A 9 4.249 -4.994 -15.138 1.00 55.14 O ATOM 141 ND2 ASN A 9 3.660 -6.382 -13.474 1.00 75.43 N ATOM 0 H ASN A 9 0.517 -3.247 -12.679 1.00 22.10 H new ATOM 0 HA ASN A 9 2.239 -2.817 -15.026 1.00 44.53 H new ATOM 0 HB2 ASN A 9 3.519 -3.308 -13.097 1.00 73.22 H new ATOM 0 HB3 ASN A 9 2.372 -4.499 -12.516 1.00 73.22 H new ATOM 0 HD21 ASN A 9 4.184 -7.159 -13.876 1.00 75.43 H new ATOM 0 HD22 ASN A 9 3.146 -6.510 -12.602 1.00 75.43 H new ATOM 148 N ARG A 10 0.254 -5.404 -14.503 1.00 72.43 N ATOM 149 CA ARG A 10 -0.435 -6.505 -15.166 1.00 61.22 C ATOM 150 C ARG A 10 -1.495 -5.981 -16.131 1.00 21.33 C ATOM 151 O ARG A 10 -1.966 -6.708 -17.005 1.00 74.21 O ATOM 152 CB ARG A 10 -1.083 -7.427 -14.131 1.00 43.21 C ATOM 153 CG ARG A 10 -0.140 -8.486 -13.584 1.00 72.55 C ATOM 154 CD ARG A 10 -0.895 -9.562 -12.819 1.00 1.34 C ATOM 155 NE ARG A 10 -0.023 -10.664 -12.420 1.00 54.31 N ATOM 156 CZ ARG A 10 -0.396 -11.632 -11.591 1.00 23.23 C ATOM 157 NH1 ARG A 10 -1.617 -11.635 -11.075 1.00 53.03 N ATOM 158 NH2 ARG A 10 0.455 -12.601 -11.276 1.00 35.12 N ATOM 0 H ARG A 10 0.010 -5.285 -13.520 1.00 72.43 H new ATOM 0 HA ARG A 10 0.302 -7.071 -15.736 1.00 61.22 H new ATOM 0 HB2 ARG A 10 -1.458 -6.824 -13.304 1.00 43.21 H new ATOM 0 HB3 ARG A 10 -1.944 -7.918 -14.583 1.00 43.21 H new ATOM 0 HG2 ARG A 10 0.413 -8.942 -14.405 1.00 72.55 H new ATOM 0 HG3 ARG A 10 0.593 -8.018 -12.927 1.00 72.55 H new ATOM 0 HD2 ARG A 10 -1.353 -9.123 -11.933 1.00 1.34 H new ATOM 0 HD3 ARG A 10 -1.705 -9.947 -13.439 1.00 1.34 H new ATOM 0 HE ARG A 10 0.924 -10.691 -12.799 1.00 54.31 H new ATOM 0 HH11 ARG A 10 -2.274 -10.892 -11.314 1.00 53.03 H new ATOM 0 HH12 ARG A 10 -1.900 -12.380 -10.439 1.00 53.03 H new ATOM 0 HH21 ARG A 10 1.396 -12.602 -11.671 1.00 35.12 H new ATOM 0 HH22 ARG A 10 0.168 -13.344 -10.639 1.00 35.12 H new ATOM 172 N SER A 11 -1.865 -4.716 -15.964 1.00 51.44 N ATOM 173 CA SER A 11 -2.872 -4.095 -16.817 1.00 74.52 C ATOM 174 C SER A 11 -2.317 -3.839 -18.215 1.00 14.31 C ATOM 175 O SER A 11 -3.059 -3.830 -19.197 1.00 74.32 O ATOM 176 CB SER A 11 -3.356 -2.782 -16.199 1.00 31.30 C ATOM 177 OG SER A 11 -4.324 -3.019 -15.191 1.00 63.11 O ATOM 0 H SER A 11 -1.483 -4.101 -15.246 1.00 51.44 H new ATOM 0 HA SER A 11 -3.715 -4.781 -16.900 1.00 74.52 H new ATOM 0 HB2 SER A 11 -2.509 -2.242 -15.775 1.00 31.30 H new ATOM 0 HB3 SER A 11 -3.783 -2.147 -16.975 1.00 31.30 H new ATOM 0 HG SER A 11 -3.965 -2.744 -14.322 1.00 63.11 H new ATOM 183 N TRP A 12 -1.008 -3.630 -18.295 1.00 54.33 N ATOM 184 CA TRP A 12 -0.353 -3.372 -19.572 1.00 63.35 C ATOM 185 C TRP A 12 -0.722 -4.438 -20.599 1.00 13.24 C ATOM 186 O TRP A 12 -1.035 -4.125 -21.748 1.00 54.30 O ATOM 187 CB TRP A 12 1.165 -3.327 -19.390 1.00 22.32 C ATOM 188 CG TRP A 12 1.773 -2.016 -19.788 1.00 33.23 C ATOM 189 CD1 TRP A 12 2.535 -1.768 -20.893 1.00 64.12 C ATOM 190 CD2 TRP A 12 1.670 -0.775 -19.082 1.00 52.30 C ATOM 191 NE1 TRP A 12 2.913 -0.447 -20.917 1.00 72.11 N ATOM 192 CE2 TRP A 12 2.394 0.184 -19.818 1.00 31.13 C ATOM 193 CE3 TRP A 12 1.035 -0.379 -17.902 1.00 11.02 C ATOM 194 CZ2 TRP A 12 2.500 1.511 -19.409 1.00 71.31 C ATOM 195 CZ3 TRP A 12 1.141 0.938 -17.498 1.00 3.15 C ATOM 196 CH2 TRP A 12 1.868 1.870 -18.250 1.00 4.44 C ATOM 0 H TRP A 12 -0.380 -3.634 -17.491 1.00 54.33 H new ATOM 0 HA TRP A 12 -0.697 -2.405 -19.939 1.00 63.35 H new ATOM 0 HB2 TRP A 12 1.405 -3.528 -18.346 1.00 22.32 H new ATOM 0 HB3 TRP A 12 1.618 -4.123 -19.980 1.00 22.32 H new ATOM 0 HD1 TRP A 12 2.802 -2.502 -21.639 1.00 64.12 H new ATOM 0 HE1 TRP A 12 3.487 -0.008 -21.637 1.00 72.11 H new ATOM 0 HE3 TRP A 12 0.471 -1.090 -17.316 1.00 11.02 H new ATOM 0 HZ2 TRP A 12 3.061 2.231 -19.986 1.00 71.31 H new ATOM 0 HZ3 TRP A 12 0.655 1.254 -16.587 1.00 3.15 H new ATOM 0 HH2 TRP A 12 1.931 2.892 -17.908 1.00 4.44 H new ATOM 207 N LEU A 13 -0.684 -5.697 -20.177 1.00 75.03 N ATOM 208 CA LEU A 13 -1.016 -6.810 -21.061 1.00 12.44 C ATOM 209 C LEU A 13 -2.348 -7.440 -20.666 1.00 51.42 C ATOM 210 O LEU A 13 -2.862 -8.316 -21.360 1.00 64.12 O ATOM 211 CB LEU A 13 0.091 -7.864 -21.022 1.00 61.45 C ATOM 212 CG LEU A 13 0.275 -8.596 -19.693 1.00 22.53 C ATOM 213 CD1 LEU A 13 0.106 -10.096 -19.881 1.00 72.01 C ATOM 214 CD2 LEU A 13 1.639 -8.283 -19.096 1.00 3.24 C ATOM 0 H LEU A 13 -0.427 -5.973 -19.229 1.00 75.03 H new ATOM 0 HA LEU A 13 -1.105 -6.423 -22.076 1.00 12.44 H new ATOM 0 HB2 LEU A 13 -0.112 -8.604 -21.796 1.00 61.45 H new ATOM 0 HB3 LEU A 13 1.033 -7.382 -21.282 1.00 61.45 H new ATOM 0 HG LEU A 13 -0.492 -8.249 -19.000 1.00 22.53 H new ATOM 0 HD11 LEU A 13 0.241 -10.600 -18.924 1.00 72.01 H new ATOM 0 HD12 LEU A 13 -0.893 -10.304 -20.264 1.00 72.01 H new ATOM 0 HD13 LEU A 13 0.849 -10.460 -20.590 1.00 72.01 H new ATOM 0 HD21 LEU A 13 1.752 -8.813 -18.150 1.00 3.24 H new ATOM 0 HD22 LEU A 13 2.420 -8.602 -19.786 1.00 3.24 H new ATOM 0 HD23 LEU A 13 1.723 -7.210 -18.923 1.00 3.24 H new ATOM 226 N GLY A 14 -2.904 -6.985 -19.547 1.00 40.22 N ATOM 227 CA GLY A 14 -4.172 -7.514 -19.081 1.00 15.41 C ATOM 228 C GLY A 14 -5.357 -6.895 -19.796 1.00 42.53 C ATOM 229 O GLY A 14 -6.449 -7.464 -19.813 1.00 63.42 O ATOM 0 H GLY A 14 -2.499 -6.260 -18.955 1.00 40.22 H new ATOM 0 HA2 GLY A 14 -4.187 -8.594 -19.227 1.00 15.41 H new ATOM 0 HA3 GLY A 14 -4.265 -7.336 -18.010 1.00 15.41 H new ATOM 233 N LEU A 15 -5.143 -5.724 -20.388 1.00 20.34 N ATOM 234 CA LEU A 15 -6.202 -5.026 -21.107 1.00 55.30 C ATOM 235 C LEU A 15 -5.651 -4.327 -22.346 1.00 24.33 C ATOM 236 O LEU A 15 -6.146 -3.275 -22.750 1.00 31.23 O ATOM 237 CB LEU A 15 -6.880 -4.005 -20.191 1.00 54.14 C ATOM 238 CG LEU A 15 -8.345 -4.279 -19.849 1.00 31.23 C ATOM 239 CD1 LEU A 15 -9.169 -4.441 -21.117 1.00 2.12 C ATOM 240 CD2 LEU A 15 -8.465 -5.517 -18.971 1.00 42.24 C ATOM 0 H LEU A 15 -4.246 -5.239 -20.384 1.00 20.34 H new ATOM 0 HA LEU A 15 -6.938 -5.764 -21.426 1.00 55.30 H new ATOM 0 HB2 LEU A 15 -6.315 -3.950 -19.261 1.00 54.14 H new ATOM 0 HB3 LEU A 15 -6.815 -3.024 -20.662 1.00 54.14 H new ATOM 0 HG LEU A 15 -8.734 -3.425 -19.295 1.00 31.23 H new ATOM 0 HD11 LEU A 15 -10.209 -4.635 -20.853 1.00 2.12 H new ATOM 0 HD12 LEU A 15 -9.110 -3.528 -21.709 1.00 2.12 H new ATOM 0 HD13 LEU A 15 -8.780 -5.276 -21.699 1.00 2.12 H new ATOM 0 HD21 LEU A 15 -9.514 -5.697 -18.737 1.00 42.24 H new ATOM 0 HD22 LEU A 15 -8.058 -6.379 -19.500 1.00 42.24 H new ATOM 0 HD23 LEU A 15 -7.909 -5.363 -18.046 1.00 42.24 H new ATOM 252 N ARG A 16 -4.624 -4.921 -22.945 1.00 44.21 N ATOM 253 CA ARG A 16 -4.005 -4.356 -24.139 1.00 32.25 C ATOM 254 C ARG A 16 -3.672 -2.882 -23.932 1.00 43.52 C ATOM 255 O ARG A 16 -3.885 -2.056 -24.820 1.00 51.21 O ATOM 256 CB ARG A 16 -4.933 -4.516 -25.344 1.00 72.31 C ATOM 257 CG ARG A 16 -4.254 -4.241 -26.676 1.00 34.30 C ATOM 258 CD ARG A 16 -4.332 -5.446 -27.600 1.00 72.42 C ATOM 259 NE ARG A 16 -3.247 -6.394 -27.357 1.00 55.52 N ATOM 260 CZ ARG A 16 -2.903 -7.352 -28.211 1.00 13.54 C ATOM 261 NH1 ARG A 16 -3.555 -7.488 -29.357 1.00 33.30 N ATOM 262 NH2 ARG A 16 -1.905 -8.175 -27.918 1.00 43.13 N ATOM 0 H ARG A 16 -4.203 -5.793 -22.624 1.00 44.21 H new ATOM 0 HA ARG A 16 -3.078 -4.897 -24.329 1.00 32.25 H new ATOM 0 HB2 ARG A 16 -5.333 -5.530 -25.352 1.00 72.31 H new ATOM 0 HB3 ARG A 16 -5.781 -3.840 -25.231 1.00 72.31 H new ATOM 0 HG2 ARG A 16 -4.725 -3.383 -27.155 1.00 34.30 H new ATOM 0 HG3 ARG A 16 -3.210 -3.978 -26.506 1.00 34.30 H new ATOM 0 HD2 ARG A 16 -5.290 -5.948 -27.461 1.00 72.42 H new ATOM 0 HD3 ARG A 16 -4.295 -5.111 -28.637 1.00 72.42 H new ATOM 0 HE ARG A 16 -2.725 -6.316 -26.484 1.00 55.52 H new ATOM 0 HH11 ARG A 16 -4.323 -6.856 -29.585 1.00 33.30 H new ATOM 0 HH12 ARG A 16 -3.289 -8.224 -30.011 1.00 33.30 H new ATOM 0 HH21 ARG A 16 -1.401 -8.073 -27.037 1.00 43.13 H new ATOM 0 HH22 ARG A 16 -1.641 -8.910 -28.574 1.00 43.13 H new ATOM 276 N PHE A 17 -3.148 -2.558 -22.755 1.00 4.14 N ATOM 277 CA PHE A 17 -2.786 -1.183 -22.431 1.00 1.13 C ATOM 278 C PHE A 17 -4.028 -0.302 -22.336 1.00 11.25 C ATOM 279 O PHE A 17 -4.053 0.814 -22.857 1.00 13.15 O ATOM 280 CB PHE A 17 -1.829 -0.623 -23.485 1.00 52.23 C ATOM 281 CG PHE A 17 -0.871 -1.644 -24.029 1.00 33.35 C ATOM 282 CD1 PHE A 17 0.196 -2.088 -23.264 1.00 51.15 C ATOM 283 CD2 PHE A 17 -1.038 -2.160 -25.304 1.00 20.44 C ATOM 284 CE1 PHE A 17 1.079 -3.028 -23.761 1.00 60.12 C ATOM 285 CE2 PHE A 17 -0.158 -3.101 -25.805 1.00 55.04 C ATOM 286 CZ PHE A 17 0.902 -3.534 -25.034 1.00 20.51 C ATOM 0 H PHE A 17 -2.964 -3.229 -22.009 1.00 4.14 H new ATOM 0 HA PHE A 17 -2.287 -1.184 -21.462 1.00 1.13 H new ATOM 0 HB2 PHE A 17 -2.411 -0.208 -24.308 1.00 52.23 H new ATOM 0 HB3 PHE A 17 -1.262 0.199 -23.049 1.00 52.23 H new ATOM 0 HD1 PHE A 17 0.339 -1.695 -22.268 1.00 51.15 H new ATOM 0 HD2 PHE A 17 -1.864 -1.824 -25.913 1.00 20.44 H new ATOM 0 HE1 PHE A 17 1.906 -3.366 -23.155 1.00 60.12 H new ATOM 0 HE2 PHE A 17 -0.300 -3.497 -26.800 1.00 55.04 H new ATOM 0 HZ PHE A 17 1.592 -4.267 -25.425 1.00 20.51 H new ATOM 296 N LEU A 18 -5.057 -0.811 -21.667 1.00 51.13 N ATOM 297 CA LEU A 18 -6.304 -0.072 -21.503 1.00 50.43 C ATOM 298 C LEU A 18 -6.662 0.072 -20.027 1.00 44.45 C ATOM 299 O LEU A 18 -7.219 1.087 -19.610 1.00 12.51 O ATOM 300 CB LEU A 18 -7.439 -0.776 -22.248 1.00 52.15 C ATOM 301 CG LEU A 18 -8.633 0.098 -22.634 1.00 11.42 C ATOM 302 CD1 LEU A 18 -8.674 0.313 -24.139 1.00 30.22 C ATOM 303 CD2 LEU A 18 -9.932 -0.528 -22.147 1.00 2.21 C ATOM 0 H LEU A 18 -5.052 -1.732 -21.229 1.00 51.13 H new ATOM 0 HA LEU A 18 -6.165 0.924 -21.923 1.00 50.43 H new ATOM 0 HB2 LEU A 18 -7.030 -1.219 -23.156 1.00 52.15 H new ATOM 0 HB3 LEU A 18 -7.800 -1.596 -21.627 1.00 52.15 H new ATOM 0 HG LEU A 18 -8.518 1.069 -22.153 1.00 11.42 H new ATOM 0 HD11 LEU A 18 -9.530 0.937 -24.394 1.00 30.22 H new ATOM 0 HD12 LEU A 18 -7.757 0.806 -24.461 1.00 30.22 H new ATOM 0 HD13 LEU A 18 -8.764 -0.650 -24.642 1.00 30.22 H new ATOM 0 HD21 LEU A 18 -10.771 0.108 -22.431 1.00 2.21 H new ATOM 0 HD22 LEU A 18 -10.053 -1.512 -22.599 1.00 2.21 H new ATOM 0 HD23 LEU A 18 -9.903 -0.628 -21.062 1.00 2.21 H new ATOM 315 N ARG A 19 -6.335 -0.949 -19.242 1.00 71.14 N ATOM 316 CA ARG A 19 -6.621 -0.936 -17.813 1.00 1.21 C ATOM 317 C ARG A 19 -5.574 -0.124 -17.057 1.00 4.25 C ATOM 318 O ARG A 19 -5.802 0.300 -15.924 1.00 44.31 O ATOM 319 CB ARG A 19 -6.666 -2.364 -17.267 1.00 34.11 C ATOM 320 CG ARG A 19 -7.095 -2.446 -15.811 1.00 74.31 C ATOM 321 CD ARG A 19 -8.535 -1.993 -15.628 1.00 53.42 C ATOM 322 NE ARG A 19 -8.637 -0.843 -14.733 1.00 35.43 N ATOM 323 CZ ARG A 19 -9.699 -0.047 -14.677 1.00 74.30 C ATOM 324 NH1 ARG A 19 -10.744 -0.275 -15.461 1.00 14.24 N ATOM 325 NH2 ARG A 19 -9.718 0.979 -13.836 1.00 25.43 N ATOM 0 H ARG A 19 -5.872 -1.796 -19.572 1.00 71.14 H new ATOM 0 HA ARG A 19 -7.594 -0.468 -17.667 1.00 1.21 H new ATOM 0 HB2 ARG A 19 -7.353 -2.954 -17.873 1.00 34.11 H new ATOM 0 HB3 ARG A 19 -5.680 -2.816 -17.372 1.00 34.11 H new ATOM 0 HG2 ARG A 19 -6.987 -3.471 -15.456 1.00 74.31 H new ATOM 0 HG3 ARG A 19 -6.437 -1.826 -15.201 1.00 74.31 H new ATOM 0 HD2 ARG A 19 -8.960 -1.736 -16.598 1.00 53.42 H new ATOM 0 HD3 ARG A 19 -9.126 -2.817 -15.229 1.00 53.42 H new ATOM 0 HE ARG A 19 -7.850 -0.640 -14.117 1.00 35.43 H new ATOM 0 HH11 ARG A 19 -10.733 -1.063 -16.109 1.00 14.24 H new ATOM 0 HH12 ARG A 19 -11.558 0.338 -15.416 1.00 14.24 H new ATOM 0 HH21 ARG A 19 -8.916 1.158 -13.231 1.00 25.43 H new ATOM 0 HH22 ARG A 19 -10.534 1.589 -13.794 1.00 25.43 H new ATOM 339 N ALA A 20 -4.425 0.088 -17.691 1.00 31.11 N ATOM 340 CA ALA A 20 -3.344 0.850 -17.079 1.00 24.21 C ATOM 341 C ALA A 20 -3.227 2.236 -17.703 1.00 13.30 C ATOM 342 O ALA A 20 -2.963 3.220 -17.010 1.00 51.03 O ATOM 343 CB ALA A 20 -2.028 0.097 -17.211 1.00 4.52 C ATOM 0 H ALA A 20 -4.219 -0.258 -18.628 1.00 31.11 H new ATOM 0 HA ALA A 20 -3.575 0.975 -16.021 1.00 24.21 H new ATOM 0 HB1 ALA A 20 -1.229 0.677 -16.750 1.00 4.52 H new ATOM 0 HB2 ALA A 20 -2.110 -0.869 -16.712 1.00 4.52 H new ATOM 0 HB3 ALA A 20 -1.802 -0.058 -18.266 1.00 4.52 H new ATOM 349 N LEU A 21 -3.425 2.308 -19.015 1.00 32.04 N ATOM 350 CA LEU A 21 -3.342 3.575 -19.733 1.00 21.02 C ATOM 351 C LEU A 21 -4.403 4.553 -19.237 1.00 62.44 C ATOM 352 O LEU A 21 -4.311 5.757 -19.477 1.00 34.25 O ATOM 353 CB LEU A 21 -3.507 3.344 -21.236 1.00 33.31 C ATOM 354 CG LEU A 21 -2.839 4.371 -22.151 1.00 32.34 C ATOM 355 CD1 LEU A 21 -2.299 3.698 -23.403 1.00 41.41 C ATOM 356 CD2 LEU A 21 -3.819 5.476 -22.517 1.00 1.02 C ATOM 0 H LEU A 21 -3.644 1.504 -19.603 1.00 32.04 H new ATOM 0 HA LEU A 21 -2.359 4.008 -19.544 1.00 21.02 H new ATOM 0 HB2 LEU A 21 -3.109 2.359 -21.478 1.00 33.31 H new ATOM 0 HB3 LEU A 21 -4.572 3.322 -21.465 1.00 33.31 H new ATOM 0 HG LEU A 21 -2.002 4.818 -21.614 1.00 32.34 H new ATOM 0 HD11 LEU A 21 -1.827 4.444 -24.042 1.00 41.41 H new ATOM 0 HD12 LEU A 21 -1.564 2.944 -23.122 1.00 41.41 H new ATOM 0 HD13 LEU A 21 -3.118 3.223 -23.943 1.00 41.41 H new ATOM 0 HD21 LEU A 21 -3.327 6.198 -23.168 1.00 1.02 H new ATOM 0 HD22 LEU A 21 -4.676 5.045 -23.035 1.00 1.02 H new ATOM 0 HD23 LEU A 21 -4.157 5.977 -21.610 1.00 1.02 H new ATOM 368 N ARG A 22 -5.407 4.026 -18.545 1.00 14.45 N ATOM 369 CA ARG A 22 -6.485 4.853 -18.014 1.00 72.33 C ATOM 370 C ARG A 22 -6.237 5.194 -16.548 1.00 15.11 C ATOM 371 O ARG A 22 -6.955 6.003 -15.958 1.00 3.31 O ATOM 372 CB ARG A 22 -7.827 4.134 -18.162 1.00 35.10 C ATOM 373 CG ARG A 22 -8.628 4.581 -19.374 1.00 42.23 C ATOM 374 CD ARG A 22 -8.079 3.978 -20.658 1.00 3.13 C ATOM 375 NE ARG A 22 -7.474 4.988 -21.522 1.00 55.13 N ATOM 376 CZ ARG A 22 -7.283 4.820 -22.826 1.00 4.00 C ATOM 377 NH1 ARG A 22 -7.646 3.688 -23.412 1.00 73.14 N ATOM 378 NH2 ARG A 22 -6.726 5.786 -23.546 1.00 34.10 N ATOM 0 H ARG A 22 -5.497 3.031 -18.339 1.00 14.45 H new ATOM 0 HA ARG A 22 -6.513 5.781 -18.585 1.00 72.33 H new ATOM 0 HB2 ARG A 22 -7.649 3.061 -18.231 1.00 35.10 H new ATOM 0 HB3 ARG A 22 -8.420 4.302 -17.263 1.00 35.10 H new ATOM 0 HG2 ARG A 22 -9.671 4.289 -19.250 1.00 42.23 H new ATOM 0 HG3 ARG A 22 -8.608 5.669 -19.444 1.00 42.23 H new ATOM 0 HD2 ARG A 22 -7.336 3.218 -20.413 1.00 3.13 H new ATOM 0 HD3 ARG A 22 -8.883 3.476 -21.196 1.00 3.13 H new ATOM 0 HE ARG A 22 -7.182 5.870 -21.102 1.00 55.13 H new ATOM 0 HH11 ARG A 22 -8.073 2.943 -22.862 1.00 73.14 H new ATOM 0 HH12 ARG A 22 -7.498 3.562 -24.413 1.00 73.14 H new ATOM 0 HH21 ARG A 22 -6.444 6.658 -23.098 1.00 34.10 H new ATOM 0 HH22 ARG A 22 -6.580 5.656 -24.547 1.00 34.10 H new ATOM 392 N LEU A 23 -5.219 4.572 -15.965 1.00 64.01 N ATOM 393 CA LEU A 23 -4.876 4.809 -14.567 1.00 41.10 C ATOM 394 C LEU A 23 -3.567 5.584 -14.451 1.00 71.21 C ATOM 395 O LEU A 23 -3.287 6.197 -13.420 1.00 65.55 O ATOM 396 CB LEU A 23 -4.764 3.481 -13.817 1.00 21.15 C ATOM 397 CG LEU A 23 -5.360 3.453 -12.409 1.00 2.24 C ATOM 398 CD1 LEU A 23 -6.868 3.268 -12.471 1.00 21.41 C ATOM 399 CD2 LEU A 23 -4.719 2.350 -11.580 1.00 24.23 C ATOM 0 H LEU A 23 -4.616 3.899 -16.439 1.00 64.01 H new ATOM 0 HA LEU A 23 -5.671 5.406 -14.120 1.00 41.10 H new ATOM 0 HB2 LEU A 23 -5.252 2.709 -14.412 1.00 21.15 H new ATOM 0 HB3 LEU A 23 -3.710 3.213 -13.749 1.00 21.15 H new ATOM 0 HG LEU A 23 -5.152 4.409 -11.928 1.00 2.24 H new ATOM 0 HD11 LEU A 23 -7.274 3.251 -11.460 1.00 21.41 H new ATOM 0 HD12 LEU A 23 -7.313 4.093 -13.027 1.00 21.41 H new ATOM 0 HD13 LEU A 23 -7.099 2.327 -12.971 1.00 21.41 H new ATOM 0 HD21 LEU A 23 -5.155 2.345 -10.581 1.00 24.23 H new ATOM 0 HD22 LEU A 23 -4.896 1.386 -12.058 1.00 24.23 H new ATOM 0 HD23 LEU A 23 -3.646 2.527 -11.506 1.00 24.23 H new ATOM 411 N ILE A 24 -2.772 5.554 -15.515 1.00 25.42 N ATOM 412 CA ILE A 24 -1.494 6.256 -15.533 1.00 73.30 C ATOM 413 C ILE A 24 -1.615 7.598 -16.246 1.00 11.32 C ATOM 414 O ILE A 24 -0.742 8.457 -16.125 1.00 24.45 O ATOM 415 CB ILE A 24 -0.401 5.418 -16.222 1.00 71.12 C ATOM 416 CG1 ILE A 24 0.983 5.995 -15.918 1.00 13.53 C ATOM 417 CG2 ILE A 24 -0.641 5.366 -17.724 1.00 1.53 C ATOM 418 CD1 ILE A 24 1.810 5.128 -14.995 1.00 51.00 C ATOM 0 H ILE A 24 -2.990 5.052 -16.376 1.00 25.42 H new ATOM 0 HA ILE A 24 -1.211 6.423 -14.494 1.00 73.30 H new ATOM 0 HB ILE A 24 -0.444 4.401 -15.831 1.00 71.12 H new ATOM 0 HG12 ILE A 24 1.524 6.133 -16.854 1.00 13.53 H new ATOM 0 HG13 ILE A 24 0.866 6.981 -15.469 1.00 13.53 H new ATOM 0 HG21 ILE A 24 0.140 4.770 -18.197 1.00 1.53 H new ATOM 0 HG22 ILE A 24 -1.613 4.913 -17.922 1.00 1.53 H new ATOM 0 HG23 ILE A 24 -0.622 6.377 -18.131 1.00 1.53 H new ATOM 0 HD11 ILE A 24 2.778 5.599 -14.824 1.00 51.00 H new ATOM 0 HD12 ILE A 24 1.290 5.010 -14.044 1.00 51.00 H new ATOM 0 HD13 ILE A 24 1.958 4.149 -15.451 1.00 51.00 H new ATOM 430 N GLN A 25 -2.704 7.772 -16.987 1.00 53.54 N ATOM 431 CA GLN A 25 -2.940 9.012 -17.719 1.00 23.33 C ATOM 432 C GLN A 25 -4.053 9.825 -17.067 1.00 1.41 C ATOM 433 O GLN A 25 -4.233 11.005 -17.370 1.00 61.02 O ATOM 434 CB GLN A 25 -3.298 8.709 -19.175 1.00 14.24 C ATOM 435 CG GLN A 25 -3.087 9.888 -20.111 1.00 24.11 C ATOM 436 CD GLN A 25 -1.777 9.803 -20.869 1.00 64.11 C ATOM 437 OE1 GLN A 25 -0.908 8.994 -20.542 1.00 20.31 O ATOM 438 NE2 GLN A 25 -1.627 10.640 -21.889 1.00 73.22 N ATOM 0 H GLN A 25 -3.437 7.071 -17.097 1.00 53.54 H new ATOM 0 HA GLN A 25 -2.023 9.600 -17.693 1.00 23.33 H new ATOM 0 HB2 GLN A 25 -2.696 7.869 -19.521 1.00 14.24 H new ATOM 0 HB3 GLN A 25 -4.341 8.397 -19.227 1.00 14.24 H new ATOM 0 HG2 GLN A 25 -3.912 9.935 -20.822 1.00 24.11 H new ATOM 0 HG3 GLN A 25 -3.110 10.813 -19.535 1.00 24.11 H new ATOM 0 HE21 GLN A 25 -2.373 11.294 -22.126 1.00 73.22 H new ATOM 0 HE22 GLN A 25 -0.766 10.628 -22.436 1.00 73.22 H new ATOM 447 N PHE A 26 -4.798 9.188 -16.170 1.00 60.52 N ATOM 448 CA PHE A 26 -5.895 9.852 -15.476 1.00 71.23 C ATOM 449 C PHE A 26 -5.375 10.982 -14.593 1.00 22.02 C ATOM 450 O PHE A 26 -6.023 12.018 -14.446 1.00 42.32 O ATOM 451 CB PHE A 26 -6.675 8.845 -14.629 1.00 21.53 C ATOM 452 CG PHE A 26 -7.664 9.484 -13.696 1.00 62.15 C ATOM 453 CD1 PHE A 26 -8.557 10.436 -14.160 1.00 74.10 C ATOM 454 CD2 PHE A 26 -7.699 9.133 -12.356 1.00 55.34 C ATOM 455 CE1 PHE A 26 -9.469 11.026 -13.305 1.00 11.11 C ATOM 456 CE2 PHE A 26 -8.609 9.720 -11.497 1.00 31.32 C ATOM 457 CZ PHE A 26 -9.494 10.668 -11.971 1.00 51.13 C ATOM 0 H PHE A 26 -4.662 8.212 -15.906 1.00 60.52 H new ATOM 0 HA PHE A 26 -6.561 10.278 -16.226 1.00 71.23 H new ATOM 0 HB2 PHE A 26 -7.203 8.158 -15.290 1.00 21.53 H new ATOM 0 HB3 PHE A 26 -5.971 8.250 -14.047 1.00 21.53 H new ATOM 0 HD1 PHE A 26 -8.540 10.721 -15.202 1.00 74.10 H new ATOM 0 HD2 PHE A 26 -7.008 8.393 -11.979 1.00 55.34 H new ATOM 0 HE1 PHE A 26 -10.161 11.766 -13.679 1.00 11.11 H new ATOM 0 HE2 PHE A 26 -8.628 9.437 -10.455 1.00 31.32 H new ATOM 0 HZ PHE A 26 -10.204 11.129 -11.300 1.00 51.13 H new