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=-0.055) USER MOD Single : A 11 SER OG : rot 109:sc= -0.17 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 2.633 -1.373 -3.171 1.00 11.05 N ATOM 16 CA VAL A 2 2.615 -2.581 -3.987 1.00 54.54 C ATOM 17 C VAL A 2 1.199 -2.913 -4.445 1.00 51.23 C ATOM 18 O VAL A 2 0.932 -4.016 -4.921 1.00 72.34 O ATOM 19 CB VAL A 2 3.190 -3.786 -3.220 1.00 44.24 C ATOM 20 CG1 VAL A 2 3.551 -4.908 -4.182 1.00 2.21 C ATOM 21 CG2 VAL A 2 4.401 -3.366 -2.400 1.00 14.21 C ATOM 0 HA VAL A 2 3.239 -2.383 -4.858 1.00 54.54 H new ATOM 0 HB VAL A 2 2.427 -4.157 -2.536 1.00 44.24 H new ATOM 0 HG11 VAL A 2 3.956 -5.751 -3.622 1.00 2.21 H new ATOM 0 HG12 VAL A 2 2.659 -5.226 -4.722 1.00 2.21 H new ATOM 0 HG13 VAL A 2 4.297 -4.552 -4.892 1.00 2.21 H new ATOM 0 HG21 VAL A 2 4.795 -4.230 -1.864 1.00 14.21 H new ATOM 0 HG22 VAL A 2 5.169 -2.969 -3.063 1.00 14.21 H new ATOM 0 HG23 VAL A 2 4.107 -2.598 -1.684 1.00 14.21 H new ATOM 31 N PHE A 3 0.294 -1.950 -4.299 1.00 24.43 N ATOM 32 CA PHE A 3 -1.096 -2.140 -4.697 1.00 25.41 C ATOM 33 C PHE A 3 -1.350 -1.551 -6.081 1.00 52.11 C ATOM 34 O PHE A 3 -2.247 -1.991 -6.800 1.00 53.22 O ATOM 35 CB PHE A 3 -2.034 -1.495 -3.675 1.00 22.21 C ATOM 36 CG PHE A 3 -2.602 -2.470 -2.683 1.00 63.14 C ATOM 37 CD1 PHE A 3 -3.439 -3.493 -3.099 1.00 50.22 C ATOM 38 CD2 PHE A 3 -2.298 -2.364 -1.336 1.00 22.23 C ATOM 39 CE1 PHE A 3 -3.963 -4.391 -2.189 1.00 15.43 C ATOM 40 CE2 PHE A 3 -2.819 -3.259 -0.421 1.00 30.54 C ATOM 41 CZ PHE A 3 -3.652 -4.275 -0.848 1.00 11.40 C ATOM 0 H PHE A 3 0.499 -1.030 -3.908 1.00 24.43 H new ATOM 0 HA PHE A 3 -1.294 -3.211 -4.735 1.00 25.41 H new ATOM 0 HB2 PHE A 3 -1.493 -0.716 -3.138 1.00 22.21 H new ATOM 0 HB3 PHE A 3 -2.853 -1.007 -4.203 1.00 22.21 H new ATOM 0 HD1 PHE A 3 -3.685 -3.589 -4.146 1.00 50.22 H new ATOM 0 HD2 PHE A 3 -1.646 -1.573 -0.997 1.00 22.23 H new ATOM 0 HE1 PHE A 3 -4.615 -5.183 -2.526 1.00 15.43 H new ATOM 0 HE2 PHE A 3 -2.575 -3.164 0.627 1.00 30.54 H new ATOM 0 HZ PHE A 3 -4.059 -4.977 -0.135 1.00 11.40 H new ATOM 51 N VAL A 4 -0.554 -0.551 -6.448 1.00 32.34 N ATOM 52 CA VAL A 4 -0.692 0.099 -7.745 1.00 42.22 C ATOM 53 C VAL A 4 0.206 -0.558 -8.787 1.00 42.23 C ATOM 54 O VAL A 4 -0.185 -0.725 -9.942 1.00 74.23 O ATOM 55 CB VAL A 4 -0.350 1.599 -7.660 1.00 64.44 C ATOM 56 CG1 VAL A 4 -0.467 2.251 -9.029 1.00 51.42 C ATOM 57 CG2 VAL A 4 -1.250 2.294 -6.650 1.00 65.30 C ATOM 0 H VAL A 4 0.193 -0.174 -5.865 1.00 32.34 H new ATOM 0 HA VAL A 4 -1.734 -0.012 -8.046 1.00 42.22 H new ATOM 0 HB VAL A 4 0.681 1.701 -7.323 1.00 64.44 H new ATOM 0 HG11 VAL A 4 -0.222 3.310 -8.950 1.00 51.42 H new ATOM 0 HG12 VAL A 4 0.224 1.770 -9.721 1.00 51.42 H new ATOM 0 HG13 VAL A 4 -1.487 2.141 -9.398 1.00 51.42 H new ATOM 0 HG21 VAL A 4 -0.995 3.353 -6.603 1.00 65.30 H new ATOM 0 HG22 VAL A 4 -2.291 2.185 -6.955 1.00 65.30 H new ATOM 0 HG23 VAL A 4 -1.110 1.843 -5.668 1.00 65.30 H new ATOM 67 N SER A 5 1.413 -0.929 -8.371 1.00 51.24 N ATOM 68 CA SER A 5 2.369 -1.565 -9.270 1.00 30.11 C ATOM 69 C SER A 5 1.866 -2.935 -9.717 1.00 3.44 C ATOM 70 O SER A 5 2.182 -3.397 -10.813 1.00 74.21 O ATOM 71 CB SER A 5 3.729 -1.707 -8.584 1.00 30.42 C ATOM 72 OG SER A 5 4.746 -1.057 -9.327 1.00 35.31 O ATOM 0 H SER A 5 1.752 -0.800 -7.418 1.00 51.24 H new ATOM 0 HA SER A 5 2.479 -0.933 -10.151 1.00 30.11 H new ATOM 0 HB2 SER A 5 3.680 -1.283 -7.581 1.00 30.42 H new ATOM 0 HB3 SER A 5 3.975 -2.763 -8.472 1.00 30.42 H new ATOM 0 HG SER A 5 5.605 -1.161 -8.867 1.00 35.31 H new ATOM 78 N VAL A 6 1.082 -3.579 -8.858 1.00 52.14 N ATOM 79 CA VAL A 6 0.534 -4.895 -9.163 1.00 74.05 C ATOM 80 C VAL A 6 -0.703 -4.784 -10.049 1.00 4.33 C ATOM 81 O VAL A 6 -1.051 -5.721 -10.767 1.00 41.12 O ATOM 82 CB VAL A 6 0.165 -5.661 -7.879 1.00 55.30 C ATOM 83 CG1 VAL A 6 -1.051 -5.034 -7.214 1.00 12.40 C ATOM 84 CG2 VAL A 6 -0.085 -7.129 -8.188 1.00 24.32 C ATOM 0 H VAL A 6 0.812 -3.211 -7.946 1.00 52.14 H new ATOM 0 HA VAL A 6 1.310 -5.445 -9.695 1.00 74.05 H new ATOM 0 HB VAL A 6 1.003 -5.597 -7.185 1.00 55.30 H new ATOM 0 HG11 VAL A 6 -1.297 -5.589 -6.308 1.00 12.40 H new ATOM 0 HG12 VAL A 6 -0.831 -3.998 -6.957 1.00 12.40 H new ATOM 0 HG13 VAL A 6 -1.898 -5.066 -7.900 1.00 12.40 H new ATOM 0 HG21 VAL A 6 -0.344 -7.655 -7.269 1.00 24.32 H new ATOM 0 HG22 VAL A 6 -0.905 -7.216 -8.900 1.00 24.32 H new ATOM 0 HG23 VAL A 6 0.816 -7.569 -8.616 1.00 24.32 H new ATOM 94 N TYR A 7 -1.362 -3.632 -9.992 1.00 42.13 N ATOM 95 CA TYR A 7 -2.561 -3.398 -10.788 1.00 32.12 C ATOM 96 C TYR A 7 -2.210 -2.762 -12.129 1.00 41.31 C ATOM 97 O TYR A 7 -2.946 -2.900 -13.107 1.00 41.22 O ATOM 98 CB TYR A 7 -3.537 -2.501 -10.025 1.00 54.21 C ATOM 99 CG TYR A 7 -4.975 -2.962 -10.109 1.00 11.43 C ATOM 100 CD1 TYR A 7 -5.495 -3.852 -9.178 1.00 33.21 C ATOM 101 CD2 TYR A 7 -5.814 -2.505 -11.118 1.00 64.24 C ATOM 102 CE1 TYR A 7 -6.808 -4.276 -9.251 1.00 61.32 C ATOM 103 CE2 TYR A 7 -7.128 -2.923 -11.199 1.00 11.24 C ATOM 104 CZ TYR A 7 -7.620 -3.809 -10.263 1.00 53.30 C ATOM 105 OH TYR A 7 -8.929 -4.228 -10.339 1.00 1.35 O ATOM 0 H TYR A 7 -1.086 -2.846 -9.403 1.00 42.13 H new ATOM 0 HA TYR A 7 -3.035 -4.361 -10.977 1.00 32.12 H new ATOM 0 HB2 TYR A 7 -3.238 -2.461 -8.978 1.00 54.21 H new ATOM 0 HB3 TYR A 7 -3.466 -1.486 -10.416 1.00 54.21 H new ATOM 0 HD1 TYR A 7 -4.862 -4.219 -8.383 1.00 33.21 H new ATOM 0 HD2 TYR A 7 -5.432 -1.811 -11.852 1.00 64.24 H new ATOM 0 HE1 TYR A 7 -7.196 -4.969 -8.520 1.00 61.32 H new ATOM 0 HE2 TYR A 7 -7.766 -2.558 -11.990 1.00 11.24 H new ATOM 0 HH TYR A 7 -9.364 -3.805 -11.109 1.00 1.35 H new ATOM 115 N LEU A 8 -1.080 -2.065 -12.168 1.00 2.44 N ATOM 116 CA LEU A 8 -0.628 -1.406 -13.389 1.00 31.44 C ATOM 117 C LEU A 8 0.312 -2.311 -14.179 1.00 2.31 C ATOM 118 O LEU A 8 0.679 -2.003 -15.312 1.00 11.41 O ATOM 119 CB LEU A 8 0.075 -0.090 -13.052 1.00 20.32 C ATOM 120 CG LEU A 8 0.037 0.988 -14.136 1.00 31.43 C ATOM 121 CD1 LEU A 8 -1.072 1.989 -13.854 1.00 12.22 C ATOM 122 CD2 LEU A 8 1.382 1.692 -14.235 1.00 0.35 C ATOM 0 H LEU A 8 -0.459 -1.941 -11.368 1.00 2.44 H new ATOM 0 HA LEU A 8 -1.503 -1.195 -14.004 1.00 31.44 H new ATOM 0 HB2 LEU A 8 -0.375 0.317 -12.147 1.00 20.32 H new ATOM 0 HB3 LEU A 8 1.118 -0.307 -12.820 1.00 20.32 H new ATOM 0 HG LEU A 8 -0.170 0.508 -15.092 1.00 31.43 H new ATOM 0 HD11 LEU A 8 -1.084 2.749 -14.636 1.00 12.22 H new ATOM 0 HD12 LEU A 8 -2.032 1.473 -13.835 1.00 12.22 H new ATOM 0 HD13 LEU A 8 -0.896 2.464 -12.889 1.00 12.22 H new ATOM 0 HD21 LEU A 8 1.337 2.456 -15.011 1.00 0.35 H new ATOM 0 HD22 LEU A 8 1.619 2.160 -13.279 1.00 0.35 H new ATOM 0 HD23 LEU A 8 2.155 0.966 -14.485 1.00 0.35 H new ATOM 134 N ASN A 9 0.697 -3.429 -13.573 1.00 70.41 N ATOM 135 CA ASN A 9 1.593 -4.380 -14.221 1.00 24.11 C ATOM 136 C ASN A 9 0.804 -5.440 -14.982 1.00 73.44 C ATOM 137 O ASN A 9 1.035 -5.667 -16.170 1.00 71.41 O ATOM 138 CB ASN A 9 2.498 -5.049 -13.184 1.00 14.45 C ATOM 139 CG ASN A 9 3.124 -6.329 -13.702 1.00 33.03 C ATOM 140 OD1 ASN A 9 2.612 -7.423 -13.464 1.00 63.43 O ATOM 141 ND2 ASN A 9 4.237 -6.197 -14.414 1.00 31.24 N ATOM 0 H ASN A 9 0.403 -3.699 -12.634 1.00 70.41 H new ATOM 0 HA ASN A 9 2.210 -3.831 -14.932 1.00 24.11 H new ATOM 0 HB2 ASN A 9 3.286 -4.355 -12.892 1.00 14.45 H new ATOM 0 HB3 ASN A 9 1.918 -5.268 -12.288 1.00 14.45 H new ATOM 0 HD21 ASN A 9 4.704 -7.023 -14.789 1.00 31.24 H new ATOM 0 HD22 ASN A 9 4.625 -5.270 -14.586 1.00 31.24 H new ATOM 148 N ARG A 10 -0.129 -6.086 -14.290 1.00 54.14 N ATOM 149 CA ARG A 10 -0.953 -7.122 -14.901 1.00 31.53 C ATOM 150 C ARG A 10 -1.894 -6.526 -15.944 1.00 5.33 C ATOM 151 O ARG A 10 -2.352 -7.220 -16.851 1.00 22.53 O ATOM 152 CB ARG A 10 -1.762 -7.857 -13.830 1.00 60.21 C ATOM 153 CG ARG A 10 -2.014 -9.321 -14.154 1.00 45.33 C ATOM 154 CD ARG A 10 -0.798 -10.178 -13.838 1.00 32.21 C ATOM 155 NE ARG A 10 -0.559 -10.279 -12.401 1.00 24.12 N ATOM 156 CZ ARG A 10 0.556 -10.775 -11.875 1.00 13.04 C ATOM 157 NH1 ARG A 10 1.528 -11.212 -12.663 1.00 73.32 N ATOM 158 NH2 ARG A 10 0.700 -10.834 -10.557 1.00 13.52 N ATOM 0 H ARG A 10 -0.333 -5.910 -13.306 1.00 54.14 H new ATOM 0 HA ARG A 10 -0.291 -7.831 -15.398 1.00 31.53 H new ATOM 0 HB2 ARG A 10 -1.234 -7.790 -12.879 1.00 60.21 H new ATOM 0 HB3 ARG A 10 -2.719 -7.352 -13.700 1.00 60.21 H new ATOM 0 HG2 ARG A 10 -2.871 -9.679 -13.584 1.00 45.33 H new ATOM 0 HG3 ARG A 10 -2.268 -9.423 -15.209 1.00 45.33 H new ATOM 0 HD2 ARG A 10 -0.940 -11.176 -14.253 1.00 32.21 H new ATOM 0 HD3 ARG A 10 0.081 -9.753 -14.323 1.00 32.21 H new ATOM 0 HE ARG A 10 -1.287 -9.951 -11.767 1.00 24.12 H new ATOM 0 HH11 ARG A 10 1.422 -11.168 -13.676 1.00 73.32 H new ATOM 0 HH12 ARG A 10 2.383 -11.592 -12.256 1.00 73.32 H new ATOM 0 HH21 ARG A 10 -0.045 -10.499 -9.947 1.00 13.52 H new ATOM 0 HH22 ARG A 10 1.556 -11.215 -10.154 1.00 13.52 H new ATOM 172 N SER A 11 -2.177 -5.234 -15.808 1.00 20.34 N ATOM 173 CA SER A 11 -3.066 -4.545 -16.735 1.00 51.12 C ATOM 174 C SER A 11 -2.368 -4.287 -18.067 1.00 4.22 C ATOM 175 O SER A 11 -3.018 -4.084 -19.092 1.00 40.31 O ATOM 176 CB SER A 11 -3.542 -3.222 -16.131 1.00 62.21 C ATOM 177 OG SER A 11 -4.679 -3.417 -15.308 1.00 70.14 O ATOM 0 H SER A 11 -1.803 -4.644 -15.065 1.00 20.34 H new ATOM 0 HA SER A 11 -3.929 -5.185 -16.915 1.00 51.12 H new ATOM 0 HB2 SER A 11 -2.738 -2.776 -15.546 1.00 62.21 H new ATOM 0 HB3 SER A 11 -3.783 -2.520 -16.929 1.00 62.21 H new ATOM 0 HG SER A 11 -4.426 -3.304 -14.368 1.00 70.14 H new ATOM 183 N TRP A 12 -1.040 -4.296 -18.042 1.00 62.34 N ATOM 184 CA TRP A 12 -0.252 -4.063 -19.247 1.00 63.24 C ATOM 185 C TRP A 12 -0.507 -5.152 -20.284 1.00 22.13 C ATOM 186 O TRP A 12 -0.568 -4.879 -21.483 1.00 63.23 O ATOM 187 CB TRP A 12 1.238 -4.007 -18.904 1.00 72.24 C ATOM 188 CG TRP A 12 1.997 -3.004 -19.718 1.00 43.51 C ATOM 189 CD1 TRP A 12 2.258 -3.063 -21.057 1.00 41.23 C ATOM 190 CD2 TRP A 12 2.596 -1.792 -19.244 1.00 74.20 C ATOM 191 NE1 TRP A 12 2.983 -1.961 -21.444 1.00 75.24 N ATOM 192 CE2 TRP A 12 3.202 -1.166 -20.351 1.00 33.02 C ATOM 193 CE3 TRP A 12 2.676 -1.175 -17.993 1.00 44.52 C ATOM 194 CZ2 TRP A 12 3.879 0.045 -20.241 1.00 42.44 C ATOM 195 CZ3 TRP A 12 3.349 0.028 -17.886 1.00 65.42 C ATOM 196 CH2 TRP A 12 3.943 0.628 -19.005 1.00 30.23 C ATOM 0 H TRP A 12 -0.487 -4.462 -17.201 1.00 62.34 H new ATOM 0 HA TRP A 12 -0.557 -3.106 -19.671 1.00 63.24 H new ATOM 0 HB2 TRP A 12 1.351 -3.767 -17.847 1.00 72.24 H new ATOM 0 HB3 TRP A 12 1.676 -4.994 -19.056 1.00 72.24 H new ATOM 0 HD1 TRP A 12 1.941 -3.859 -21.715 1.00 41.23 H new ATOM 0 HE1 TRP A 12 3.306 -1.767 -22.392 1.00 75.24 H new ATOM 0 HE3 TRP A 12 2.221 -1.629 -17.126 1.00 44.52 H new ATOM 0 HZ2 TRP A 12 4.338 0.509 -21.102 1.00 42.44 H new ATOM 0 HZ3 TRP A 12 3.418 0.514 -16.924 1.00 65.42 H new ATOM 0 HH2 TRP A 12 4.461 1.569 -18.889 1.00 30.23 H new ATOM 207 N LEU A 13 -0.655 -6.386 -19.815 1.00 14.03 N ATOM 208 CA LEU A 13 -0.905 -7.517 -20.702 1.00 5.11 C ATOM 209 C LEU A 13 -2.319 -8.057 -20.512 1.00 45.42 C ATOM 210 O LEU A 13 -2.780 -8.900 -21.279 1.00 61.53 O ATOM 211 CB LEU A 13 0.116 -8.627 -20.444 1.00 41.14 C ATOM 212 CG LEU A 13 1.266 -8.727 -21.447 1.00 42.11 C ATOM 213 CD1 LEU A 13 0.739 -9.072 -22.831 1.00 62.42 C ATOM 214 CD2 LEU A 13 2.056 -7.427 -21.484 1.00 51.43 C ATOM 0 H LEU A 13 -0.606 -6.629 -18.826 1.00 14.03 H new ATOM 0 HA LEU A 13 -0.804 -7.170 -21.730 1.00 5.11 H new ATOM 0 HB2 LEU A 13 0.539 -8.480 -19.450 1.00 41.14 H new ATOM 0 HB3 LEU A 13 -0.411 -9.581 -20.429 1.00 41.14 H new ATOM 0 HG LEU A 13 1.934 -9.526 -21.126 1.00 42.11 H new ATOM 0 HD11 LEU A 13 1.572 -9.139 -23.531 1.00 62.42 H new ATOM 0 HD12 LEU A 13 0.218 -10.029 -22.794 1.00 62.42 H new ATOM 0 HD13 LEU A 13 0.049 -8.296 -23.161 1.00 62.42 H new ATOM 0 HD21 LEU A 13 2.870 -7.516 -22.203 1.00 51.43 H new ATOM 0 HD22 LEU A 13 1.398 -6.610 -21.780 1.00 51.43 H new ATOM 0 HD23 LEU A 13 2.466 -7.222 -20.495 1.00 51.43 H new ATOM 226 N GLY A 14 -3.003 -7.562 -19.485 1.00 42.42 N ATOM 227 CA GLY A 14 -4.358 -8.004 -19.215 1.00 32.15 C ATOM 228 C GLY A 14 -5.377 -7.338 -20.118 1.00 1.44 C ATOM 229 O GLY A 14 -6.459 -7.878 -20.351 1.00 63.40 O ATOM 0 H GLY A 14 -2.643 -6.863 -18.835 1.00 42.42 H new ATOM 0 HA2 GLY A 14 -4.416 -9.085 -19.342 1.00 32.15 H new ATOM 0 HA3 GLY A 14 -4.605 -7.792 -18.175 1.00 32.15 H new ATOM 233 N LEU A 15 -5.033 -6.159 -20.626 1.00 71.50 N ATOM 234 CA LEU A 15 -5.927 -5.417 -21.508 1.00 2.42 C ATOM 235 C LEU A 15 -5.137 -4.660 -22.571 1.00 74.25 C ATOM 236 O LEU A 15 -5.474 -3.529 -22.921 1.00 54.04 O ATOM 237 CB LEU A 15 -6.779 -4.439 -20.697 1.00 4.52 C ATOM 238 CG LEU A 15 -8.283 -4.472 -20.970 1.00 63.10 C ATOM 239 CD1 LEU A 15 -8.961 -5.515 -20.095 1.00 50.22 C ATOM 240 CD2 LEU A 15 -8.897 -3.099 -20.740 1.00 73.14 C ATOM 0 H LEU A 15 -4.142 -5.697 -20.442 1.00 71.50 H new ATOM 0 HA LEU A 15 -6.581 -6.132 -22.007 1.00 2.42 H new ATOM 0 HB2 LEU A 15 -6.618 -4.640 -19.638 1.00 4.52 H new ATOM 0 HB3 LEU A 15 -6.418 -3.429 -20.888 1.00 4.52 H new ATOM 0 HG LEU A 15 -8.438 -4.747 -22.013 1.00 63.10 H new ATOM 0 HD11 LEU A 15 -10.031 -5.524 -20.303 1.00 50.22 H new ATOM 0 HD12 LEU A 15 -8.541 -6.498 -20.309 1.00 50.22 H new ATOM 0 HD13 LEU A 15 -8.797 -5.271 -19.045 1.00 50.22 H new ATOM 0 HD21 LEU A 15 -9.968 -3.141 -20.939 1.00 73.14 H new ATOM 0 HD22 LEU A 15 -8.732 -2.795 -19.706 1.00 73.14 H new ATOM 0 HD23 LEU A 15 -8.432 -2.376 -21.410 1.00 73.14 H new ATOM 252 N ARG A 16 -4.087 -5.293 -23.083 1.00 61.22 N ATOM 253 CA ARG A 16 -3.250 -4.680 -24.108 1.00 32.42 C ATOM 254 C ARG A 16 -2.795 -3.289 -23.677 1.00 64.23 C ATOM 255 O ARG A 16 -2.725 -2.368 -24.491 1.00 15.31 O ATOM 256 CB ARG A 16 -4.011 -4.593 -25.432 1.00 42.52 C ATOM 257 CG ARG A 16 -4.051 -5.904 -26.200 1.00 0.14 C ATOM 258 CD ARG A 16 -4.847 -5.771 -27.489 1.00 2.14 C ATOM 259 NE ARG A 16 -6.161 -5.176 -27.261 1.00 71.15 N ATOM 260 CZ ARG A 16 -7.189 -5.840 -26.744 1.00 62.22 C ATOM 261 NH1 ARG A 16 -7.055 -7.114 -26.402 1.00 24.01 N ATOM 262 NH2 ARG A 16 -8.354 -5.230 -26.568 1.00 3.31 N ATOM 0 H ARG A 16 -3.795 -6.230 -22.805 1.00 61.22 H new ATOM 0 HA ARG A 16 -2.368 -5.306 -24.245 1.00 32.42 H new ATOM 0 HB2 ARG A 16 -5.032 -4.267 -25.233 1.00 42.52 H new ATOM 0 HB3 ARG A 16 -3.548 -3.829 -26.057 1.00 42.52 H new ATOM 0 HG2 ARG A 16 -3.035 -6.223 -26.430 1.00 0.14 H new ATOM 0 HG3 ARG A 16 -4.495 -6.679 -25.575 1.00 0.14 H new ATOM 0 HD2 ARG A 16 -4.290 -5.159 -28.198 1.00 2.14 H new ATOM 0 HD3 ARG A 16 -4.968 -6.754 -27.944 1.00 2.14 H new ATOM 0 HE ARG A 16 -6.297 -4.197 -27.512 1.00 71.15 H new ATOM 0 HH11 ARG A 16 -6.161 -7.587 -26.536 1.00 24.01 H new ATOM 0 HH12 ARG A 16 -7.846 -7.621 -26.005 1.00 24.01 H new ATOM 0 HH21 ARG A 16 -8.461 -4.250 -26.830 1.00 3.31 H new ATOM 0 HH22 ARG A 16 -9.142 -5.741 -26.171 1.00 3.31 H new ATOM 276 N PHE A 17 -2.485 -3.145 -22.393 1.00 54.40 N ATOM 277 CA PHE A 17 -2.038 -1.866 -21.854 1.00 0.33 C ATOM 278 C PHE A 17 -3.150 -0.823 -21.933 1.00 25.44 C ATOM 279 O PHE A 17 -2.897 0.351 -22.206 1.00 71.10 O ATOM 280 CB PHE A 17 -0.805 -1.371 -22.613 1.00 20.31 C ATOM 281 CG PHE A 17 -0.106 -0.225 -21.940 1.00 11.04 C ATOM 282 CD1 PHE A 17 0.104 -0.233 -20.570 1.00 45.11 C ATOM 283 CD2 PHE A 17 0.341 0.860 -22.676 1.00 12.20 C ATOM 284 CE1 PHE A 17 0.747 0.821 -19.948 1.00 14.10 C ATOM 285 CE2 PHE A 17 0.984 1.917 -22.059 1.00 71.04 C ATOM 286 CZ PHE A 17 1.188 1.897 -20.694 1.00 31.33 C ATOM 0 H PHE A 17 -2.535 -3.898 -21.707 1.00 54.40 H new ATOM 0 HA PHE A 17 -1.776 -2.014 -20.806 1.00 0.33 H new ATOM 0 HB2 PHE A 17 -0.103 -2.197 -22.728 1.00 20.31 H new ATOM 0 HB3 PHE A 17 -1.104 -1.065 -23.616 1.00 20.31 H new ATOM 0 HD1 PHE A 17 -0.238 -1.072 -19.982 1.00 45.11 H new ATOM 0 HD2 PHE A 17 0.185 0.880 -23.745 1.00 12.20 H new ATOM 0 HE1 PHE A 17 0.904 0.803 -18.880 1.00 14.10 H new ATOM 0 HE2 PHE A 17 1.326 2.758 -22.644 1.00 71.04 H new ATOM 0 HZ PHE A 17 1.691 2.721 -20.210 1.00 31.33 H new ATOM 296 N LEU A 18 -4.381 -1.261 -21.692 1.00 5.22 N ATOM 297 CA LEU A 18 -5.532 -0.367 -21.736 1.00 15.23 C ATOM 298 C LEU A 18 -6.136 -0.188 -20.346 1.00 51.23 C ATOM 299 O LEU A 18 -6.647 0.882 -20.014 1.00 31.31 O ATOM 300 CB LEU A 18 -6.590 -0.912 -22.697 1.00 62.21 C ATOM 301 CG LEU A 18 -7.674 0.074 -23.133 1.00 3.52 C ATOM 302 CD1 LEU A 18 -7.117 1.067 -24.142 1.00 15.12 C ATOM 303 CD2 LEU A 18 -8.868 -0.668 -23.715 1.00 1.33 C ATOM 0 H LEU A 18 -4.607 -2.229 -21.464 1.00 5.22 H new ATOM 0 HA LEU A 18 -5.192 0.605 -22.093 1.00 15.23 H new ATOM 0 HB2 LEU A 18 -6.085 -1.283 -23.589 1.00 62.21 H new ATOM 0 HB3 LEU A 18 -7.074 -1.767 -22.225 1.00 62.21 H new ATOM 0 HG LEU A 18 -8.009 0.627 -22.256 1.00 3.52 H new ATOM 0 HD11 LEU A 18 -7.902 1.761 -24.441 1.00 15.12 H new ATOM 0 HD12 LEU A 18 -6.295 1.622 -23.690 1.00 15.12 H new ATOM 0 HD13 LEU A 18 -6.754 0.530 -25.018 1.00 15.12 H new ATOM 0 HD21 LEU A 18 -9.629 0.050 -24.020 1.00 1.33 H new ATOM 0 HD22 LEU A 18 -8.549 -1.248 -24.581 1.00 1.33 H new ATOM 0 HD23 LEU A 18 -9.282 -1.338 -22.962 1.00 1.33 H new ATOM 315 N ARG A 19 -6.071 -1.241 -19.539 1.00 33.25 N ATOM 316 CA ARG A 19 -6.610 -1.200 -18.185 1.00 15.14 C ATOM 317 C ARG A 19 -5.701 -0.394 -17.262 1.00 31.15 C ATOM 318 O ARG A 19 -6.140 0.115 -16.231 1.00 33.11 O ATOM 319 CB ARG A 19 -6.782 -2.618 -17.638 1.00 34.32 C ATOM 320 CG ARG A 19 -8.227 -3.091 -17.614 1.00 2.23 C ATOM 321 CD ARG A 19 -8.788 -3.094 -16.201 1.00 15.14 C ATOM 322 NE ARG A 19 -9.355 -1.799 -15.834 1.00 0.30 N ATOM 323 CZ ARG A 19 -10.517 -1.348 -16.294 1.00 2.00 C ATOM 324 NH1 ARG A 19 -11.232 -2.084 -17.133 1.00 62.24 N ATOM 325 NH2 ARG A 19 -10.966 -0.159 -15.914 1.00 2.41 N ATOM 0 H ARG A 19 -5.651 -2.133 -19.799 1.00 33.25 H new ATOM 0 HA ARG A 19 -7.584 -0.712 -18.224 1.00 15.14 H new ATOM 0 HB2 ARG A 19 -6.193 -3.306 -18.245 1.00 34.32 H new ATOM 0 HB3 ARG A 19 -6.378 -2.660 -16.626 1.00 34.32 H new ATOM 0 HG2 ARG A 19 -8.834 -2.443 -18.246 1.00 2.23 H new ATOM 0 HG3 ARG A 19 -8.289 -4.095 -18.034 1.00 2.23 H new ATOM 0 HD2 ARG A 19 -9.556 -3.863 -16.118 1.00 15.14 H new ATOM 0 HD3 ARG A 19 -7.997 -3.356 -15.498 1.00 15.14 H new ATOM 0 HE ARG A 19 -8.830 -1.208 -15.189 1.00 0.30 H new ATOM 0 HH11 ARG A 19 -10.890 -2.999 -17.427 1.00 62.24 H new ATOM 0 HH12 ARG A 19 -12.124 -1.735 -17.485 1.00 62.24 H new ATOM 0 HH21 ARG A 19 -10.419 0.410 -15.268 1.00 2.41 H new ATOM 0 HH22 ARG A 19 -11.858 0.186 -16.268 1.00 2.41 H new ATOM 339 N ALA A 20 -4.432 -0.284 -17.639 1.00 44.41 N ATOM 340 CA ALA A 20 -3.461 0.461 -16.847 1.00 20.15 C ATOM 341 C ALA A 20 -3.216 1.845 -17.438 1.00 4.04 C ATOM 342 O ALA A 20 -3.066 2.826 -16.707 1.00 61.34 O ATOM 343 CB ALA A 20 -2.154 -0.313 -16.749 1.00 55.21 C ATOM 0 H ALA A 20 -4.052 -0.701 -18.488 1.00 44.41 H new ATOM 0 HA ALA A 20 -3.870 0.590 -15.845 1.00 20.15 H new ATOM 0 HB1 ALA A 20 -1.438 0.255 -16.155 1.00 55.21 H new ATOM 0 HB2 ALA A 20 -2.337 -1.277 -16.273 1.00 55.21 H new ATOM 0 HB3 ALA A 20 -1.750 -0.473 -17.749 1.00 55.21 H new ATOM 349 N LEU A 21 -3.175 1.918 -18.763 1.00 45.14 N ATOM 350 CA LEU A 21 -2.946 3.183 -19.453 1.00 54.13 C ATOM 351 C LEU A 21 -4.027 4.199 -19.099 1.00 54.21 C ATOM 352 O LEU A 21 -3.843 5.403 -19.276 1.00 52.53 O ATOM 353 CB LEU A 21 -2.914 2.963 -20.967 1.00 23.44 C ATOM 354 CG LEU A 21 -2.682 4.209 -21.822 1.00 15.14 C ATOM 355 CD1 LEU A 21 -1.672 3.922 -22.921 1.00 52.05 C ATOM 356 CD2 LEU A 21 -3.995 4.700 -22.415 1.00 61.32 C ATOM 0 H LEU A 21 -3.297 1.116 -19.382 1.00 45.14 H new ATOM 0 HA LEU A 21 -1.982 3.576 -19.129 1.00 54.13 H new ATOM 0 HB2 LEU A 21 -2.129 2.241 -21.192 1.00 23.44 H new ATOM 0 HB3 LEU A 21 -3.859 2.511 -21.268 1.00 23.44 H new ATOM 0 HG LEU A 21 -2.278 4.995 -21.184 1.00 15.14 H new ATOM 0 HD11 LEU A 21 -1.520 4.820 -23.519 1.00 52.05 H new ATOM 0 HD12 LEU A 21 -0.725 3.619 -22.475 1.00 52.05 H new ATOM 0 HD13 LEU A 21 -2.046 3.121 -23.559 1.00 52.05 H new ATOM 0 HD21 LEU A 21 -3.811 5.587 -23.021 1.00 61.32 H new ATOM 0 HD22 LEU A 21 -4.427 3.918 -23.039 1.00 61.32 H new ATOM 0 HD23 LEU A 21 -4.688 4.947 -21.611 1.00 61.32 H new ATOM 368 N ARG A 22 -5.154 3.706 -18.596 1.00 31.42 N ATOM 369 CA ARG A 22 -6.264 4.571 -18.216 1.00 34.44 C ATOM 370 C ARG A 22 -6.180 4.946 -16.739 1.00 43.41 C ATOM 371 O ARG A 22 -6.906 5.822 -16.268 1.00 14.24 O ATOM 372 CB ARG A 22 -7.599 3.879 -18.501 1.00 64.11 C ATOM 373 CG ARG A 22 -8.374 4.502 -19.650 1.00 12.30 C ATOM 374 CD ARG A 22 -7.817 4.071 -20.997 1.00 44.24 C ATOM 375 NE ARG A 22 -7.333 5.207 -21.778 1.00 64.42 N ATOM 376 CZ ARG A 22 -8.125 6.002 -22.488 1.00 35.13 C ATOM 377 NH1 ARG A 22 -9.434 5.787 -22.514 1.00 45.11 N ATOM 378 NH2 ARG A 22 -7.610 7.015 -23.172 1.00 51.12 N ATOM 0 H ARG A 22 -5.322 2.712 -18.442 1.00 31.42 H new ATOM 0 HA ARG A 22 -6.200 5.483 -18.810 1.00 34.44 H new ATOM 0 HB2 ARG A 22 -7.414 2.829 -18.726 1.00 64.11 H new ATOM 0 HB3 ARG A 22 -8.213 3.908 -17.601 1.00 64.11 H new ATOM 0 HG2 ARG A 22 -9.423 4.215 -19.580 1.00 12.30 H new ATOM 0 HG3 ARG A 22 -8.335 5.588 -19.570 1.00 12.30 H new ATOM 0 HD2 ARG A 22 -7.002 3.364 -20.843 1.00 44.24 H new ATOM 0 HD3 ARG A 22 -8.591 3.548 -21.559 1.00 44.24 H new ATOM 0 HE ARG A 22 -6.331 5.400 -21.778 1.00 64.42 H new ATOM 0 HH11 ARG A 22 -9.834 5.010 -21.988 1.00 45.11 H new ATOM 0 HH12 ARG A 22 -10.041 6.399 -23.060 1.00 45.11 H new ATOM 0 HH21 ARG A 22 -6.604 7.184 -23.153 1.00 51.12 H new ATOM 0 HH22 ARG A 22 -8.220 7.625 -23.717 1.00 51.12 H new ATOM 392 N LEU A 23 -5.289 4.279 -16.014 1.00 71.32 N ATOM 393 CA LEU A 23 -5.109 4.542 -14.591 1.00 32.24 C ATOM 394 C LEU A 23 -3.818 5.313 -14.338 1.00 42.33 C ATOM 395 O LEU A 23 -3.669 5.974 -13.310 1.00 51.21 O ATOM 396 CB LEU A 23 -5.093 3.228 -13.807 1.00 53.11 C ATOM 397 CG LEU A 23 -5.938 3.196 -12.533 1.00 4.43 C ATOM 398 CD1 LEU A 23 -6.854 1.982 -12.529 1.00 44.43 C ATOM 399 CD2 LEU A 23 -5.044 3.196 -11.301 1.00 11.11 C ATOM 0 H LEU A 23 -4.680 3.552 -16.388 1.00 71.32 H new ATOM 0 HA LEU A 23 -5.947 5.151 -14.251 1.00 32.24 H new ATOM 0 HB2 LEU A 23 -5.436 2.431 -14.466 1.00 53.11 H new ATOM 0 HB3 LEU A 23 -4.061 3.000 -13.540 1.00 53.11 H new ATOM 0 HG LEU A 23 -6.558 4.092 -12.509 1.00 4.43 H new ATOM 0 HD11 LEU A 23 -7.447 1.977 -11.615 1.00 44.43 H new ATOM 0 HD12 LEU A 23 -7.518 2.025 -13.392 1.00 44.43 H new ATOM 0 HD13 LEU A 23 -6.254 1.073 -12.577 1.00 44.43 H new ATOM 0 HD21 LEU A 23 -5.662 3.173 -10.403 1.00 11.11 H new ATOM 0 HD22 LEU A 23 -4.398 2.318 -11.320 1.00 11.11 H new ATOM 0 HD23 LEU A 23 -4.431 4.097 -11.296 1.00 11.11 H new ATOM 411 N ILE A 24 -2.888 5.226 -15.284 1.00 33.03 N ATOM 412 CA ILE A 24 -1.611 5.919 -15.165 1.00 73.40 C ATOM 413 C ILE A 24 -1.643 7.258 -15.892 1.00 41.54 C ATOM 414 O ILE A 24 -0.790 8.117 -15.669 1.00 23.31 O ATOM 415 CB ILE A 24 -0.456 5.069 -15.727 1.00 1.31 C ATOM 416 CG1 ILE A 24 0.889 5.733 -15.422 1.00 32.30 C ATOM 417 CG2 ILE A 24 -0.626 4.869 -17.225 1.00 70.24 C ATOM 418 CD1 ILE A 24 1.865 4.821 -14.712 1.00 10.21 C ATOM 0 H ILE A 24 -2.995 4.683 -16.141 1.00 33.03 H new ATOM 0 HA ILE A 24 -1.442 6.090 -14.102 1.00 73.40 H new ATOM 0 HB ILE A 24 -0.476 4.091 -15.245 1.00 1.31 H new ATOM 0 HG12 ILE A 24 1.336 6.075 -16.355 1.00 32.30 H new ATOM 0 HG13 ILE A 24 0.718 6.617 -14.808 1.00 32.30 H new ATOM 0 HG21 ILE A 24 0.198 4.266 -17.607 1.00 70.24 H new ATOM 0 HG22 ILE A 24 -1.569 4.359 -17.419 1.00 70.24 H new ATOM 0 HG23 ILE A 24 -0.629 5.838 -17.724 1.00 70.24 H new ATOM 0 HD11 ILE A 24 2.796 5.357 -14.528 1.00 10.21 H new ATOM 0 HD12 ILE A 24 1.437 4.499 -13.762 1.00 10.21 H new ATOM 0 HD13 ILE A 24 2.066 3.948 -15.334 1.00 10.21 H new ATOM 430 N GLN A 25 -2.633 7.430 -16.762 1.00 14.42 N ATOM 431 CA GLN A 25 -2.777 8.667 -17.521 1.00 64.12 C ATOM 432 C GLN A 25 -3.935 9.503 -16.987 1.00 72.41 C ATOM 433 O GLN A 25 -4.064 10.683 -17.311 1.00 43.42 O ATOM 434 CB GLN A 25 -2.996 8.358 -19.003 1.00 61.41 C ATOM 435 CG GLN A 25 -2.330 9.354 -19.938 1.00 3.43 C ATOM 436 CD GLN A 25 -1.206 8.736 -20.746 1.00 73.30 C ATOM 437 OE1 GLN A 25 -1.391 8.368 -21.907 1.00 5.52 O ATOM 438 NE2 GLN A 25 -0.033 8.617 -20.135 1.00 71.04 N ATOM 0 H GLN A 25 -3.347 6.729 -16.959 1.00 14.42 H new ATOM 0 HA GLN A 25 -1.857 9.241 -17.409 1.00 64.12 H new ATOM 0 HB2 GLN A 25 -2.614 7.360 -19.218 1.00 61.41 H new ATOM 0 HB3 GLN A 25 -4.067 8.340 -19.207 1.00 61.41 H new ATOM 0 HG2 GLN A 25 -3.077 9.764 -20.617 1.00 3.43 H new ATOM 0 HG3 GLN A 25 -1.937 10.187 -19.355 1.00 3.43 H new ATOM 0 HE21 GLN A 25 0.075 8.935 -19.172 1.00 71.04 H new ATOM 0 HE22 GLN A 25 0.760 8.207 -20.629 1.00 71.04 H new ATOM 447 N PHE A 26 -4.777 8.882 -16.167 1.00 50.21 N ATOM 448 CA PHE A 26 -5.926 9.569 -15.589 1.00 34.42 C ATOM 449 C PHE A 26 -5.486 10.551 -14.508 1.00 2.41 C ATOM 450 O PHE A 26 -6.059 11.631 -14.365 1.00 11.24 O ATOM 451 CB PHE A 26 -6.910 8.555 -15.002 1.00 34.44 C ATOM 452 CG PHE A 26 -7.988 9.181 -14.164 1.00 12.11 C ATOM 453 CD1 PHE A 26 -8.930 10.020 -14.737 1.00 72.34 C ATOM 454 CD2 PHE A 26 -8.059 8.932 -12.803 1.00 30.32 C ATOM 455 CE1 PHE A 26 -9.924 10.598 -13.969 1.00 63.45 C ATOM 456 CE2 PHE A 26 -9.050 9.506 -12.030 1.00 13.30 C ATOM 457 CZ PHE A 26 -9.983 10.341 -12.614 1.00 10.33 C ATOM 0 H PHE A 26 -4.685 7.905 -15.888 1.00 50.21 H new ATOM 0 HA PHE A 26 -6.421 10.128 -16.383 1.00 34.42 H new ATOM 0 HB2 PHE A 26 -7.372 7.996 -15.816 1.00 34.44 H new ATOM 0 HB3 PHE A 26 -6.360 7.837 -14.394 1.00 34.44 H new ATOM 0 HD1 PHE A 26 -8.887 10.225 -15.796 1.00 72.34 H new ATOM 0 HD2 PHE A 26 -7.331 8.282 -12.341 1.00 30.32 H new ATOM 0 HE1 PHE A 26 -10.653 11.249 -14.428 1.00 63.45 H new ATOM 0 HE2 PHE A 26 -9.095 9.302 -10.970 1.00 13.30 H new ATOM 0 HZ PHE A 26 -10.757 10.792 -12.011 1.00 10.33 H new