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=-0.027) USER MOD Single : A 11 SER OG : rot 101:sc= 0.782 USER MOD Single : A 25 GLN : amide:sc= -0.11 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 2.310 -1.955 -2.846 1.00 21.51 N ATOM 16 CA VAL A 2 2.524 -2.937 -3.902 1.00 64.51 C ATOM 17 C VAL A 2 1.205 -3.352 -4.543 1.00 53.00 C ATOM 18 O VAL A 2 1.185 -4.090 -5.528 1.00 64.40 O ATOM 19 CB VAL A 2 3.238 -4.192 -3.365 1.00 63.34 C ATOM 20 CG1 VAL A 2 3.696 -5.079 -4.514 1.00 11.34 C ATOM 21 CG2 VAL A 2 4.414 -3.800 -2.483 1.00 15.31 C ATOM 0 HA VAL A 2 3.155 -2.461 -4.653 1.00 64.51 H new ATOM 0 HB VAL A 2 2.531 -4.759 -2.759 1.00 63.34 H new ATOM 0 HG11 VAL A 2 4.198 -5.960 -4.115 1.00 11.34 H new ATOM 0 HG12 VAL A 2 2.832 -5.388 -5.102 1.00 11.34 H new ATOM 0 HG13 VAL A 2 4.387 -4.524 -5.149 1.00 11.34 H new ATOM 0 HG21 VAL A 2 4.907 -4.699 -2.113 1.00 15.31 H new ATOM 0 HG22 VAL A 2 5.124 -3.211 -3.064 1.00 15.31 H new ATOM 0 HG23 VAL A 2 4.056 -3.209 -1.640 1.00 15.31 H new ATOM 31 N PHE A 3 0.102 -2.871 -3.978 1.00 21.51 N ATOM 32 CA PHE A 3 -1.224 -3.192 -4.494 1.00 24.32 C ATOM 33 C PHE A 3 -1.485 -2.466 -5.810 1.00 35.01 C ATOM 34 O PHE A 3 -2.230 -2.951 -6.662 1.00 51.31 O ATOM 35 CB PHE A 3 -2.297 -2.818 -3.469 1.00 60.35 C ATOM 36 CG PHE A 3 -2.854 -3.999 -2.727 1.00 11.12 C ATOM 37 CD1 PHE A 3 -2.189 -4.520 -1.628 1.00 54.51 C ATOM 38 CD2 PHE A 3 -4.043 -4.588 -3.127 1.00 2.33 C ATOM 39 CE1 PHE A 3 -2.700 -5.606 -0.944 1.00 24.35 C ATOM 40 CE2 PHE A 3 -4.558 -5.675 -2.446 1.00 12.53 C ATOM 41 CZ PHE A 3 -3.886 -6.184 -1.352 1.00 10.30 C ATOM 0 H PHE A 3 0.100 -2.258 -3.163 1.00 21.51 H new ATOM 0 HA PHE A 3 -1.266 -4.266 -4.678 1.00 24.32 H new ATOM 0 HB2 PHE A 3 -1.874 -2.115 -2.752 1.00 60.35 H new ATOM 0 HB3 PHE A 3 -3.111 -2.302 -3.979 1.00 60.35 H new ATOM 0 HD1 PHE A 3 -1.262 -4.072 -1.303 1.00 54.51 H new ATOM 0 HD2 PHE A 3 -4.573 -4.193 -3.981 1.00 2.33 H new ATOM 0 HE1 PHE A 3 -2.172 -6.003 -0.090 1.00 24.35 H new ATOM 0 HE2 PHE A 3 -5.485 -6.126 -2.769 1.00 12.53 H new ATOM 0 HZ PHE A 3 -4.287 -7.032 -0.817 1.00 10.30 H new ATOM 51 N VAL A 4 -0.868 -1.300 -5.968 1.00 40.43 N ATOM 52 CA VAL A 4 -1.033 -0.505 -7.180 1.00 21.51 C ATOM 53 C VAL A 4 -0.009 -0.899 -8.239 1.00 2.15 C ATOM 54 O VAL A 4 -0.301 -0.888 -9.434 1.00 51.42 O ATOM 55 CB VAL A 4 -0.899 1.001 -6.887 1.00 20.45 C ATOM 56 CG1 VAL A 4 -1.264 1.819 -8.116 1.00 30.23 C ATOM 57 CG2 VAL A 4 -1.766 1.391 -5.699 1.00 73.13 C ATOM 0 H VAL A 4 -0.249 -0.884 -5.272 1.00 40.43 H new ATOM 0 HA VAL A 4 -2.036 -0.706 -7.556 1.00 21.51 H new ATOM 0 HB VAL A 4 0.140 1.214 -6.635 1.00 20.45 H new ATOM 0 HG11 VAL A 4 -1.163 2.880 -7.890 1.00 30.23 H new ATOM 0 HG12 VAL A 4 -0.597 1.558 -8.938 1.00 30.23 H new ATOM 0 HG13 VAL A 4 -2.294 1.605 -8.403 1.00 30.23 H new ATOM 0 HG21 VAL A 4 -1.659 2.458 -5.506 1.00 73.13 H new ATOM 0 HG22 VAL A 4 -2.809 1.165 -5.920 1.00 73.13 H new ATOM 0 HG23 VAL A 4 -1.451 0.830 -4.819 1.00 73.13 H new ATOM 67 N SER A 5 1.193 -1.247 -7.791 1.00 21.34 N ATOM 68 CA SER A 5 2.263 -1.642 -8.700 1.00 11.43 C ATOM 69 C SER A 5 1.939 -2.970 -9.376 1.00 72.12 C ATOM 70 O SER A 5 2.355 -3.222 -10.507 1.00 53.13 O ATOM 71 CB SER A 5 3.589 -1.751 -7.944 1.00 34.31 C ATOM 72 OG SER A 5 4.023 -0.481 -7.489 1.00 32.41 O ATOM 0 H SER A 5 1.450 -1.263 -6.804 1.00 21.34 H new ATOM 0 HA SER A 5 2.354 -0.876 -9.470 1.00 11.43 H new ATOM 0 HB2 SER A 5 3.473 -2.425 -7.095 1.00 34.31 H new ATOM 0 HB3 SER A 5 4.347 -2.186 -8.595 1.00 34.31 H new ATOM 0 HG SER A 5 4.871 -0.578 -7.008 1.00 32.41 H new ATOM 78 N VAL A 6 1.193 -3.818 -8.675 1.00 11.22 N ATOM 79 CA VAL A 6 0.811 -5.121 -9.206 1.00 50.44 C ATOM 80 C VAL A 6 -0.380 -5.001 -10.151 1.00 31.25 C ATOM 81 O VAL A 6 -0.581 -5.846 -11.024 1.00 5.22 O ATOM 82 CB VAL A 6 0.460 -6.107 -8.077 1.00 13.23 C ATOM 83 CG1 VAL A 6 -0.852 -5.715 -7.414 1.00 0.41 C ATOM 84 CG2 VAL A 6 0.391 -7.529 -8.613 1.00 43.43 C ATOM 0 H VAL A 6 0.841 -3.626 -7.737 1.00 11.22 H new ATOM 0 HA VAL A 6 1.671 -5.503 -9.756 1.00 50.44 H new ATOM 0 HB VAL A 6 1.247 -6.065 -7.324 1.00 13.23 H new ATOM 0 HG11 VAL A 6 -1.084 -6.423 -6.619 1.00 0.41 H new ATOM 0 HG12 VAL A 6 -0.762 -4.714 -6.993 1.00 0.41 H new ATOM 0 HG13 VAL A 6 -1.652 -5.727 -8.155 1.00 0.41 H new ATOM 0 HG21 VAL A 6 0.142 -8.212 -7.801 1.00 43.43 H new ATOM 0 HG22 VAL A 6 -0.375 -7.590 -9.386 1.00 43.43 H new ATOM 0 HG23 VAL A 6 1.357 -7.806 -9.036 1.00 43.43 H new ATOM 94 N TYR A 7 -1.168 -3.947 -9.970 1.00 3.03 N ATOM 95 CA TYR A 7 -2.341 -3.717 -10.804 1.00 70.43 C ATOM 96 C TYR A 7 -1.996 -2.832 -11.998 1.00 1.34 C ATOM 97 O TYR A 7 -2.667 -2.870 -13.030 1.00 33.44 O ATOM 98 CB TYR A 7 -3.459 -3.073 -9.983 1.00 1.10 C ATOM 99 CG TYR A 7 -4.812 -3.128 -10.655 1.00 14.44 C ATOM 100 CD1 TYR A 7 -5.638 -4.235 -10.508 1.00 74.13 C ATOM 101 CD2 TYR A 7 -5.266 -2.071 -11.435 1.00 3.12 C ATOM 102 CE1 TYR A 7 -6.875 -4.290 -11.121 1.00 14.52 C ATOM 103 CE2 TYR A 7 -6.502 -2.116 -12.050 1.00 1.02 C ATOM 104 CZ TYR A 7 -7.303 -3.228 -11.890 1.00 42.53 C ATOM 105 OH TYR A 7 -8.535 -3.277 -12.501 1.00 20.31 O ATOM 0 H TYR A 7 -1.015 -3.238 -9.253 1.00 3.03 H new ATOM 0 HA TYR A 7 -2.684 -4.682 -11.178 1.00 70.43 H new ATOM 0 HB2 TYR A 7 -3.522 -3.572 -9.016 1.00 1.10 H new ATOM 0 HB3 TYR A 7 -3.202 -2.032 -9.788 1.00 1.10 H new ATOM 0 HD1 TYR A 7 -5.308 -5.067 -9.904 1.00 74.13 H new ATOM 0 HD2 TYR A 7 -4.641 -1.199 -11.562 1.00 3.12 H new ATOM 0 HE1 TYR A 7 -7.503 -5.160 -10.999 1.00 14.52 H new ATOM 0 HE2 TYR A 7 -6.839 -1.286 -12.653 1.00 1.02 H new ATOM 0 HH TYR A 7 -8.684 -2.449 -13.004 1.00 20.31 H new ATOM 115 N LEU A 8 -0.944 -2.034 -11.849 1.00 60.22 N ATOM 116 CA LEU A 8 -0.507 -1.138 -12.914 1.00 40.11 C ATOM 117 C LEU A 8 0.561 -1.800 -13.779 1.00 3.33 C ATOM 118 O LEU A 8 0.949 -1.269 -14.819 1.00 14.24 O ATOM 119 CB LEU A 8 0.035 0.164 -12.321 1.00 52.15 C ATOM 120 CG LEU A 8 0.189 1.332 -13.296 1.00 52.21 C ATOM 121 CD1 LEU A 8 -0.505 2.573 -12.756 1.00 71.02 C ATOM 122 CD2 LEU A 8 1.660 1.615 -13.562 1.00 24.34 C ATOM 0 H LEU A 8 -0.378 -1.989 -11.001 1.00 60.22 H new ATOM 0 HA LEU A 8 -1.369 -0.913 -13.543 1.00 40.11 H new ATOM 0 HB2 LEU A 8 -0.628 0.476 -11.514 1.00 52.15 H new ATOM 0 HB3 LEU A 8 1.008 -0.041 -11.874 1.00 52.15 H new ATOM 0 HG LEU A 8 -0.284 1.057 -14.239 1.00 52.21 H new ATOM 0 HD11 LEU A 8 -0.385 3.394 -13.463 1.00 71.02 H new ATOM 0 HD12 LEU A 8 -1.566 2.365 -12.618 1.00 71.02 H new ATOM 0 HD13 LEU A 8 -0.062 2.850 -11.799 1.00 71.02 H new ATOM 0 HD21 LEU A 8 1.750 2.449 -14.258 1.00 24.34 H new ATOM 0 HD22 LEU A 8 2.157 1.868 -12.626 1.00 24.34 H new ATOM 0 HD23 LEU A 8 2.128 0.730 -13.993 1.00 24.34 H new ATOM 134 N ASN A 9 1.032 -2.963 -13.342 1.00 33.44 N ATOM 135 CA ASN A 9 2.054 -3.699 -14.077 1.00 22.03 C ATOM 136 C ASN A 9 1.427 -4.801 -14.925 1.00 42.14 C ATOM 137 O ASN A 9 1.777 -4.974 -16.093 1.00 55.32 O ATOM 138 CB ASN A 9 3.073 -4.303 -13.108 1.00 71.11 C ATOM 139 CG ASN A 9 3.891 -5.410 -13.745 1.00 53.02 C ATOM 140 OD1 ASN A 9 4.509 -5.216 -14.792 1.00 74.43 O ATOM 141 ND2 ASN A 9 3.897 -6.578 -13.114 1.00 65.54 N ATOM 0 H ASN A 9 0.722 -3.416 -12.482 1.00 33.44 H new ATOM 0 HA ASN A 9 2.563 -3.000 -14.740 1.00 22.03 H new ATOM 0 HB2 ASN A 9 3.742 -3.519 -12.753 1.00 71.11 H new ATOM 0 HB3 ASN A 9 2.552 -4.696 -12.235 1.00 71.11 H new ATOM 0 HD21 ASN A 9 4.429 -7.361 -13.495 1.00 65.54 H new ATOM 0 HD22 ASN A 9 3.370 -6.693 -12.248 1.00 65.54 H new ATOM 148 N ARG A 10 0.499 -5.543 -14.330 1.00 62.11 N ATOM 149 CA ARG A 10 -0.176 -6.629 -15.031 1.00 13.42 C ATOM 150 C ARG A 10 -1.190 -6.082 -16.031 1.00 55.13 C ATOM 151 O ARG A 10 -1.665 -6.805 -16.907 1.00 43.25 O ATOM 152 CB ARG A 10 -0.876 -7.551 -14.031 1.00 73.55 C ATOM 153 CG ARG A 10 -2.134 -6.951 -13.425 1.00 41.41 C ATOM 154 CD ARG A 10 -2.600 -7.741 -12.213 1.00 35.41 C ATOM 155 NE ARG A 10 -3.605 -8.741 -12.565 1.00 71.12 N ATOM 156 CZ ARG A 10 -4.108 -9.614 -11.699 1.00 73.05 C ATOM 157 NH1 ARG A 10 -3.703 -9.610 -10.437 1.00 42.22 N ATOM 158 NH2 ARG A 10 -5.020 -10.493 -12.096 1.00 24.31 N ATOM 0 H ARG A 10 0.197 -5.412 -13.364 1.00 62.11 H new ATOM 0 HA ARG A 10 0.575 -7.199 -15.577 1.00 13.42 H new ATOM 0 HB2 ARG A 10 -1.134 -8.485 -14.530 1.00 73.55 H new ATOM 0 HB3 ARG A 10 -0.180 -7.799 -13.230 1.00 73.55 H new ATOM 0 HG2 ARG A 10 -1.943 -5.918 -13.135 1.00 41.41 H new ATOM 0 HG3 ARG A 10 -2.926 -6.931 -14.174 1.00 41.41 H new ATOM 0 HD2 ARG A 10 -1.745 -8.234 -11.751 1.00 35.41 H new ATOM 0 HD3 ARG A 10 -3.013 -7.057 -11.471 1.00 35.41 H new ATOM 0 HE ARG A 10 -3.939 -8.771 -13.528 1.00 71.12 H new ATOM 0 HH11 ARG A 10 -3.003 -8.935 -10.128 1.00 42.22 H new ATOM 0 HH12 ARG A 10 -4.091 -10.282 -9.775 1.00 42.22 H new ATOM 0 HH21 ARG A 10 -5.335 -10.498 -13.066 1.00 24.31 H new ATOM 0 HH22 ARG A 10 -5.406 -11.163 -11.431 1.00 24.31 H new ATOM 172 N SER A 11 -1.519 -4.801 -15.894 1.00 23.25 N ATOM 173 CA SER A 11 -2.480 -4.159 -16.782 1.00 43.52 C ATOM 174 C SER A 11 -1.866 -3.910 -18.157 1.00 14.21 C ATOM 175 O SER A 11 -2.568 -3.900 -19.169 1.00 25.33 O ATOM 176 CB SER A 11 -2.960 -2.837 -16.179 1.00 22.22 C ATOM 177 OG SER A 11 -4.001 -3.053 -15.242 1.00 54.25 O ATOM 0 H SER A 11 -1.134 -4.188 -15.176 1.00 23.25 H new ATOM 0 HA SER A 11 -3.333 -4.828 -16.899 1.00 43.52 H new ATOM 0 HB2 SER A 11 -2.126 -2.332 -15.691 1.00 22.22 H new ATOM 0 HB3 SER A 11 -3.312 -2.178 -16.973 1.00 22.22 H new ATOM 0 HG SER A 11 -3.637 -3.013 -14.333 1.00 54.25 H new ATOM 183 N TRP A 12 -0.554 -3.709 -18.184 1.00 60.03 N ATOM 184 CA TRP A 12 0.155 -3.460 -19.434 1.00 40.04 C ATOM 185 C TRP A 12 -0.178 -4.527 -20.471 1.00 71.11 C ATOM 186 O TRP A 12 -0.432 -4.217 -21.636 1.00 22.40 O ATOM 187 CB TRP A 12 1.664 -3.423 -19.190 1.00 4.42 C ATOM 188 CG TRP A 12 2.285 -2.096 -19.509 1.00 62.31 C ATOM 189 CD1 TRP A 12 3.114 -1.810 -20.556 1.00 71.12 C ATOM 190 CD2 TRP A 12 2.128 -0.878 -18.774 1.00 42.54 C ATOM 191 NE1 TRP A 12 3.481 -0.487 -20.517 1.00 5.33 N ATOM 192 CE2 TRP A 12 2.889 0.107 -19.434 1.00 4.42 C ATOM 193 CE3 TRP A 12 1.417 -0.522 -17.625 1.00 42.32 C ATOM 194 CZ2 TRP A 12 2.959 1.422 -18.980 1.00 31.22 C ATOM 195 CZ3 TRP A 12 1.487 0.783 -17.176 1.00 4.13 C ATOM 196 CH2 TRP A 12 2.253 1.742 -17.852 1.00 51.22 C ATOM 0 H TRP A 12 0.041 -3.713 -17.355 1.00 60.03 H new ATOM 0 HA TRP A 12 -0.168 -2.493 -19.819 1.00 40.04 H new ATOM 0 HB2 TRP A 12 1.862 -3.667 -18.146 1.00 4.42 H new ATOM 0 HB3 TRP A 12 2.142 -4.194 -19.794 1.00 4.42 H new ATOM 0 HD1 TRP A 12 3.434 -2.520 -21.305 1.00 71.12 H new ATOM 0 HE1 TRP A 12 4.095 -0.022 -21.186 1.00 5.33 H new ATOM 0 HE3 TRP A 12 0.823 -1.254 -17.097 1.00 42.32 H new ATOM 0 HZ2 TRP A 12 3.549 2.162 -19.499 1.00 31.22 H new ATOM 0 HZ3 TRP A 12 0.942 1.069 -16.289 1.00 4.13 H new ATOM 0 HH2 TRP A 12 2.287 2.754 -17.475 1.00 51.22 H new ATOM 207 N LEU A 13 -0.176 -5.784 -20.041 1.00 72.14 N ATOM 208 CA LEU A 13 -0.479 -6.898 -20.933 1.00 60.14 C ATOM 209 C LEU A 13 -1.837 -7.508 -20.602 1.00 12.24 C ATOM 210 O LEU A 13 -2.331 -8.377 -21.319 1.00 24.25 O ATOM 211 CB LEU A 13 0.611 -7.967 -20.834 1.00 74.14 C ATOM 212 CG LEU A 13 1.413 -8.227 -22.109 1.00 64.55 C ATOM 213 CD1 LEU A 13 2.479 -9.284 -21.863 1.00 1.00 C ATOM 214 CD2 LEU A 13 0.491 -8.652 -23.243 1.00 41.10 C ATOM 0 H LEU A 13 0.032 -6.057 -19.081 1.00 72.14 H new ATOM 0 HA LEU A 13 -0.513 -6.515 -21.953 1.00 60.14 H new ATOM 0 HB2 LEU A 13 1.305 -7.678 -20.045 1.00 74.14 H new ATOM 0 HB3 LEU A 13 0.147 -8.903 -20.523 1.00 74.14 H new ATOM 0 HG LEU A 13 1.908 -7.300 -22.398 1.00 64.55 H new ATOM 0 HD11 LEU A 13 3.040 -9.456 -22.782 1.00 1.00 H new ATOM 0 HD12 LEU A 13 3.158 -8.941 -21.082 1.00 1.00 H new ATOM 0 HD13 LEU A 13 2.004 -10.213 -21.549 1.00 1.00 H new ATOM 0 HD21 LEU A 13 1.080 -8.833 -24.142 1.00 41.10 H new ATOM 0 HD22 LEU A 13 -0.033 -9.566 -22.963 1.00 41.10 H new ATOM 0 HD23 LEU A 13 -0.235 -7.862 -23.437 1.00 41.10 H new ATOM 226 N GLY A 14 -2.438 -7.044 -19.510 1.00 0.50 N ATOM 227 CA GLY A 14 -3.735 -7.553 -19.103 1.00 44.14 C ATOM 228 C GLY A 14 -4.874 -6.927 -19.883 1.00 61.13 C ATOM 229 O GLY A 14 -5.972 -7.482 -19.946 1.00 2.10 O ATOM 0 H GLY A 14 -2.050 -6.325 -18.900 1.00 0.50 H new ATOM 0 HA2 GLY A 14 -3.757 -8.634 -19.239 1.00 44.14 H new ATOM 0 HA3 GLY A 14 -3.879 -7.363 -18.039 1.00 44.14 H new ATOM 233 N LEU A 15 -4.615 -5.768 -20.478 1.00 42.12 N ATOM 234 CA LEU A 15 -5.628 -5.064 -21.257 1.00 20.40 C ATOM 235 C LEU A 15 -5.003 -4.373 -22.465 1.00 15.34 C ATOM 236 O LEU A 15 -5.469 -3.319 -22.898 1.00 51.31 O ATOM 237 CB LEU A 15 -6.349 -4.037 -20.383 1.00 10.22 C ATOM 238 CG LEU A 15 -7.834 -4.297 -20.128 1.00 11.32 C ATOM 239 CD1 LEU A 15 -8.020 -5.155 -18.886 1.00 53.11 C ATOM 240 CD2 LEU A 15 -8.589 -2.983 -19.988 1.00 52.14 C ATOM 0 H LEU A 15 -3.712 -5.296 -20.436 1.00 42.12 H new ATOM 0 HA LEU A 15 -6.350 -5.797 -21.615 1.00 20.40 H new ATOM 0 HB2 LEU A 15 -5.839 -3.987 -19.421 1.00 10.22 H new ATOM 0 HB3 LEU A 15 -6.247 -3.057 -20.850 1.00 10.22 H new ATOM 0 HG LEU A 15 -8.241 -4.838 -20.983 1.00 11.32 H new ATOM 0 HD11 LEU A 15 -9.083 -5.330 -18.720 1.00 53.11 H new ATOM 0 HD12 LEU A 15 -7.513 -6.110 -19.024 1.00 53.11 H new ATOM 0 HD13 LEU A 15 -7.598 -4.641 -18.022 1.00 53.11 H new ATOM 0 HD21 LEU A 15 -9.644 -3.187 -19.807 1.00 52.14 H new ATOM 0 HD22 LEU A 15 -8.180 -2.416 -19.152 1.00 52.14 H new ATOM 0 HD23 LEU A 15 -8.484 -2.403 -20.905 1.00 52.14 H new ATOM 252 N ARG A 16 -3.948 -4.974 -23.004 1.00 73.13 N ATOM 253 CA ARG A 16 -3.261 -4.416 -24.163 1.00 22.54 C ATOM 254 C ARG A 16 -2.928 -2.944 -23.941 1.00 12.13 C ATOM 255 O ARG A 16 -3.082 -2.119 -24.842 1.00 35.13 O ATOM 256 CB ARG A 16 -4.122 -4.572 -25.417 1.00 61.44 C ATOM 257 CG ARG A 16 -4.319 -6.018 -25.845 1.00 43.53 C ATOM 258 CD ARG A 16 -5.029 -6.109 -27.187 1.00 35.55 C ATOM 259 NE ARG A 16 -6.482 -6.104 -27.038 1.00 33.45 N ATOM 260 CZ ARG A 16 -7.185 -7.162 -26.647 1.00 23.02 C ATOM 261 NH1 ARG A 16 -6.571 -8.303 -26.367 1.00 25.22 N ATOM 262 NH2 ARG A 16 -8.504 -7.079 -26.535 1.00 33.21 N ATOM 0 H ARG A 16 -3.550 -5.847 -22.657 1.00 73.13 H new ATOM 0 HA ARG A 16 -2.329 -4.965 -24.300 1.00 22.54 H new ATOM 0 HB2 ARG A 16 -5.097 -4.119 -25.237 1.00 61.44 H new ATOM 0 HB3 ARG A 16 -3.660 -4.019 -26.235 1.00 61.44 H new ATOM 0 HG2 ARG A 16 -3.351 -6.515 -25.910 1.00 43.53 H new ATOM 0 HG3 ARG A 16 -4.899 -6.547 -25.089 1.00 43.53 H new ATOM 0 HD2 ARG A 16 -4.726 -5.271 -27.815 1.00 35.55 H new ATOM 0 HD3 ARG A 16 -4.720 -7.020 -27.700 1.00 35.55 H new ATOM 0 HE ARG A 16 -6.985 -5.241 -27.245 1.00 33.45 H new ATOM 0 HH11 ARG A 16 -5.557 -8.370 -26.451 1.00 25.22 H new ATOM 0 HH12 ARG A 16 -7.113 -9.113 -26.067 1.00 25.22 H new ATOM 0 HH21 ARG A 16 -8.980 -6.203 -26.749 1.00 33.21 H new ATOM 0 HH22 ARG A 16 -9.042 -7.892 -26.235 1.00 33.21 H new ATOM 276 N PHE A 17 -2.472 -2.621 -22.735 1.00 43.01 N ATOM 277 CA PHE A 17 -2.119 -1.248 -22.394 1.00 3.21 C ATOM 278 C PHE A 17 -3.358 -0.358 -22.370 1.00 1.24 C ATOM 279 O PHE A 17 -3.344 0.759 -22.889 1.00 14.35 O ATOM 280 CB PHE A 17 -1.101 -0.697 -23.395 1.00 2.25 C ATOM 281 CG PHE A 17 -0.116 -1.724 -23.875 1.00 4.14 C ATOM 282 CD1 PHE A 17 0.907 -2.162 -23.049 1.00 1.54 C ATOM 283 CD2 PHE A 17 -0.212 -2.251 -25.152 1.00 71.42 C ATOM 284 CE1 PHE A 17 1.815 -3.107 -23.487 1.00 41.12 C ATOM 285 CE2 PHE A 17 0.693 -3.197 -25.596 1.00 74.31 C ATOM 286 CZ PHE A 17 1.708 -3.625 -24.763 1.00 42.41 C ATOM 0 H PHE A 17 -2.338 -3.291 -21.978 1.00 43.01 H new ATOM 0 HA PHE A 17 -1.675 -1.250 -21.398 1.00 3.21 H new ATOM 0 HB2 PHE A 17 -1.633 -0.286 -24.253 1.00 2.25 H new ATOM 0 HB3 PHE A 17 -0.558 0.127 -22.932 1.00 2.25 H new ATOM 0 HD1 PHE A 17 0.996 -1.760 -22.051 1.00 1.54 H new ATOM 0 HD2 PHE A 17 -1.003 -1.919 -25.808 1.00 71.42 H new ATOM 0 HE1 PHE A 17 2.607 -3.440 -22.833 1.00 41.12 H new ATOM 0 HE2 PHE A 17 0.606 -3.601 -26.594 1.00 74.31 H new ATOM 0 HZ PHE A 17 2.417 -4.363 -25.109 1.00 42.41 H new ATOM 296 N LEU A 18 -4.428 -0.861 -21.764 1.00 51.50 N ATOM 297 CA LEU A 18 -5.677 -0.112 -21.672 1.00 30.44 C ATOM 298 C LEU A 18 -6.113 0.041 -20.218 1.00 55.32 C ATOM 299 O LEU A 18 -6.688 1.061 -19.837 1.00 3.33 O ATOM 300 CB LEU A 18 -6.775 -0.813 -22.474 1.00 43.03 C ATOM 301 CG LEU A 18 -7.942 0.066 -22.924 1.00 14.03 C ATOM 302 CD1 LEU A 18 -7.564 0.865 -24.161 1.00 5.42 C ATOM 303 CD2 LEU A 18 -9.176 -0.783 -23.192 1.00 54.04 C ATOM 0 H LEU A 18 -4.456 -1.783 -21.329 1.00 51.50 H new ATOM 0 HA LEU A 18 -5.509 0.881 -22.089 1.00 30.44 H new ATOM 0 HB2 LEU A 18 -6.322 -1.261 -23.358 1.00 43.03 H new ATOM 0 HB3 LEU A 18 -7.173 -1.630 -21.871 1.00 43.03 H new ATOM 0 HG LEU A 18 -8.174 0.767 -22.122 1.00 14.03 H new ATOM 0 HD11 LEU A 18 -8.408 1.484 -24.466 1.00 5.42 H new ATOM 0 HD12 LEU A 18 -6.709 1.502 -23.935 1.00 5.42 H new ATOM 0 HD13 LEU A 18 -7.304 0.182 -24.970 1.00 5.42 H new ATOM 0 HD21 LEU A 18 -9.997 -0.141 -23.511 1.00 54.04 H new ATOM 0 HD22 LEU A 18 -8.956 -1.508 -23.976 1.00 54.04 H new ATOM 0 HD23 LEU A 18 -9.460 -1.309 -22.281 1.00 54.04 H new ATOM 315 N ARG A 19 -5.835 -0.978 -19.411 1.00 53.54 N ATOM 316 CA ARG A 19 -6.198 -0.955 -18.000 1.00 33.15 C ATOM 317 C ARG A 19 -5.225 -0.093 -17.201 1.00 64.04 C ATOM 318 O ARG A 19 -5.543 0.368 -16.106 1.00 1.31 O ATOM 319 CB ARG A 19 -6.219 -2.376 -17.434 1.00 35.41 C ATOM 320 CG ARG A 19 -6.725 -2.455 -16.002 1.00 44.35 C ATOM 321 CD ARG A 19 -8.213 -2.155 -15.920 1.00 31.02 C ATOM 322 NE ARG A 19 -9.017 -3.374 -15.915 1.00 14.04 N ATOM 323 CZ ARG A 19 -10.345 -3.378 -15.886 1.00 35.13 C ATOM 324 NH1 ARG A 19 -11.015 -2.234 -15.860 1.00 42.10 N ATOM 325 NH2 ARG A 19 -11.007 -4.528 -15.883 1.00 23.50 N ATOM 0 H ARG A 19 -5.360 -1.829 -19.711 1.00 53.54 H new ATOM 0 HA ARG A 19 -7.194 -0.522 -17.915 1.00 33.15 H new ATOM 0 HB2 ARG A 19 -6.848 -3.001 -18.068 1.00 35.41 H new ATOM 0 HB3 ARG A 19 -5.212 -2.790 -17.478 1.00 35.41 H new ATOM 0 HG2 ARG A 19 -6.531 -3.450 -15.601 1.00 44.35 H new ATOM 0 HG3 ARG A 19 -6.175 -1.748 -15.381 1.00 44.35 H new ATOM 0 HD2 ARG A 19 -8.418 -1.582 -15.016 1.00 31.02 H new ATOM 0 HD3 ARG A 19 -8.504 -1.532 -16.766 1.00 31.02 H new ATOM 0 HE ARG A 19 -8.532 -4.271 -15.935 1.00 14.04 H new ATOM 0 HH11 ARG A 19 -10.511 -1.347 -15.862 1.00 42.10 H new ATOM 0 HH12 ARG A 19 -12.035 -2.241 -15.838 1.00 42.10 H new ATOM 0 HH21 ARG A 19 -10.496 -5.411 -15.903 1.00 23.50 H new ATOM 0 HH22 ARG A 19 -12.027 -4.529 -15.861 1.00 23.50 H new ATOM 339 N ALA A 20 -4.037 0.119 -17.759 1.00 2.45 N ATOM 340 CA ALA A 20 -3.018 0.927 -17.100 1.00 25.21 C ATOM 341 C ALA A 20 -2.980 2.339 -17.674 1.00 13.11 C ATOM 342 O ALA A 20 -2.849 3.317 -16.936 1.00 62.23 O ATOM 343 CB ALA A 20 -1.654 0.265 -17.232 1.00 3.34 C ATOM 0 H ALA A 20 -3.757 -0.257 -18.665 1.00 2.45 H new ATOM 0 HA ALA A 20 -3.275 1.000 -16.043 1.00 25.21 H new ATOM 0 HB1 ALA A 20 -0.902 0.879 -16.736 1.00 3.34 H new ATOM 0 HB2 ALA A 20 -1.682 -0.721 -16.768 1.00 3.34 H new ATOM 0 HB3 ALA A 20 -1.400 0.163 -18.287 1.00 3.34 H new ATOM 349 N LEU A 21 -3.096 2.439 -18.993 1.00 42.54 N ATOM 350 CA LEU A 21 -3.075 3.733 -19.667 1.00 43.31 C ATOM 351 C LEU A 21 -4.254 4.595 -19.228 1.00 53.02 C ATOM 352 O LEU A 21 -4.262 5.808 -19.439 1.00 72.14 O ATOM 353 CB LEU A 21 -3.106 3.541 -21.184 1.00 65.03 C ATOM 354 CG LEU A 21 -1.752 3.581 -21.894 1.00 5.34 C ATOM 355 CD1 LEU A 21 -1.920 3.314 -23.381 1.00 71.12 C ATOM 356 CD2 LEU A 21 -1.069 4.922 -21.665 1.00 13.12 C ATOM 0 H LEU A 21 -3.206 1.640 -19.618 1.00 42.54 H new ATOM 0 HA LEU A 21 -2.153 4.244 -19.391 1.00 43.31 H new ATOM 0 HB2 LEU A 21 -3.578 2.582 -21.399 1.00 65.03 H new ATOM 0 HB3 LEU A 21 -3.743 4.314 -21.615 1.00 65.03 H new ATOM 0 HG LEU A 21 -1.121 2.798 -21.475 1.00 5.34 H new ATOM 0 HD11 LEU A 21 -0.946 3.347 -23.869 1.00 71.12 H new ATOM 0 HD12 LEU A 21 -2.366 2.330 -23.526 1.00 71.12 H new ATOM 0 HD13 LEU A 21 -2.569 4.074 -23.816 1.00 71.12 H new ATOM 0 HD21 LEU A 21 -0.107 4.933 -22.177 1.00 13.12 H new ATOM 0 HD22 LEU A 21 -1.697 5.722 -22.056 1.00 13.12 H new ATOM 0 HD23 LEU A 21 -0.913 5.073 -20.597 1.00 13.12 H new ATOM 368 N ARG A 22 -5.248 3.961 -18.615 1.00 30.32 N ATOM 369 CA ARG A 22 -6.432 4.669 -18.145 1.00 12.50 C ATOM 370 C ARG A 22 -6.309 5.011 -16.663 1.00 33.32 C ATOM 371 O ARG A 22 -7.121 5.760 -16.118 1.00 31.12 O ATOM 372 CB ARG A 22 -7.686 3.825 -18.383 1.00 3.43 C ATOM 373 CG ARG A 22 -8.379 4.123 -19.702 1.00 14.21 C ATOM 374 CD ARG A 22 -7.442 3.922 -20.882 1.00 60.22 C ATOM 375 NE ARG A 22 -6.901 5.186 -21.373 1.00 41.34 N ATOM 376 CZ ARG A 22 -7.565 6.005 -22.182 1.00 1.24 C ATOM 377 NH1 ARG A 22 -8.788 5.694 -22.587 1.00 33.01 N ATOM 378 NH2 ARG A 22 -7.005 7.138 -22.586 1.00 12.43 N ATOM 0 H ARG A 22 -5.257 2.958 -18.432 1.00 30.32 H new ATOM 0 HA ARG A 22 -6.516 5.598 -18.709 1.00 12.50 H new ATOM 0 HB2 ARG A 22 -7.414 2.770 -18.355 1.00 3.43 H new ATOM 0 HB3 ARG A 22 -8.388 3.995 -17.567 1.00 3.43 H new ATOM 0 HG2 ARG A 22 -9.248 3.475 -19.812 1.00 14.21 H new ATOM 0 HG3 ARG A 22 -8.745 5.150 -19.698 1.00 14.21 H new ATOM 0 HD2 ARG A 22 -6.622 3.267 -20.586 1.00 60.22 H new ATOM 0 HD3 ARG A 22 -7.977 3.419 -21.688 1.00 60.22 H new ATOM 0 HE ARG A 22 -5.962 5.455 -21.079 1.00 41.34 H new ATOM 0 HH11 ARG A 22 -9.222 4.824 -22.278 1.00 33.01 H new ATOM 0 HH12 ARG A 22 -9.295 6.324 -23.208 1.00 33.01 H new ATOM 0 HH21 ARG A 22 -6.064 7.381 -22.276 1.00 12.43 H new ATOM 0 HH22 ARG A 22 -7.515 7.766 -23.207 1.00 12.43 H new ATOM 392 N LEU A 23 -5.290 4.456 -16.016 1.00 51.11 N ATOM 393 CA LEU A 23 -5.061 4.701 -14.596 1.00 64.04 C ATOM 394 C LEU A 23 -3.889 5.656 -14.391 1.00 13.21 C ATOM 395 O LEU A 23 -3.793 6.323 -13.360 1.00 22.41 O ATOM 396 CB LEU A 23 -4.792 3.383 -13.868 1.00 72.22 C ATOM 397 CG LEU A 23 -5.031 3.390 -12.358 1.00 23.41 C ATOM 398 CD1 LEU A 23 -5.675 2.086 -11.913 1.00 75.04 C ATOM 399 CD2 LEU A 23 -3.724 3.622 -11.613 1.00 34.13 C ATOM 0 H LEU A 23 -4.609 3.834 -16.452 1.00 51.11 H new ATOM 0 HA LEU A 23 -5.958 5.161 -14.182 1.00 64.04 H new ATOM 0 HB2 LEU A 23 -5.421 2.611 -14.312 1.00 72.22 H new ATOM 0 HB3 LEU A 23 -3.757 3.095 -14.051 1.00 72.22 H new ATOM 0 HG LEU A 23 -5.712 4.207 -12.121 1.00 23.41 H new ATOM 0 HD11 LEU A 23 -5.837 2.110 -10.835 1.00 75.04 H new ATOM 0 HD12 LEU A 23 -6.631 1.960 -12.421 1.00 75.04 H new ATOM 0 HD13 LEU A 23 -5.019 1.252 -12.163 1.00 75.04 H new ATOM 0 HD21 LEU A 23 -3.913 3.624 -10.539 1.00 34.13 H new ATOM 0 HD22 LEU A 23 -3.020 2.826 -11.856 1.00 34.13 H new ATOM 0 HD23 LEU A 23 -3.302 4.582 -11.909 1.00 34.13 H new ATOM 411 N ILE A 24 -3.003 5.719 -15.379 1.00 74.12 N ATOM 412 CA ILE A 24 -1.841 6.595 -15.308 1.00 2.22 C ATOM 413 C ILE A 24 -2.122 7.937 -15.974 1.00 54.54 C ATOM 414 O ILE A 24 -1.421 8.920 -15.734 1.00 63.52 O ATOM 415 CB ILE A 24 -0.610 5.953 -15.973 1.00 64.54 C ATOM 416 CG1 ILE A 24 -0.282 4.615 -15.307 1.00 34.24 C ATOM 417 CG2 ILE A 24 0.584 6.893 -15.900 1.00 12.22 C ATOM 418 CD1 ILE A 24 0.099 3.528 -16.287 1.00 52.13 C ATOM 0 H ILE A 24 -3.068 5.173 -16.238 1.00 74.12 H new ATOM 0 HA ILE A 24 -1.631 6.754 -14.250 1.00 2.22 H new ATOM 0 HB ILE A 24 -0.839 5.769 -17.023 1.00 64.54 H new ATOM 0 HG12 ILE A 24 0.537 4.761 -14.602 1.00 34.24 H new ATOM 0 HG13 ILE A 24 -1.145 4.285 -14.729 1.00 34.24 H new ATOM 0 HG21 ILE A 24 1.446 6.424 -16.375 1.00 12.22 H new ATOM 0 HG22 ILE A 24 0.347 7.823 -16.416 1.00 12.22 H new ATOM 0 HG23 ILE A 24 0.816 7.106 -14.857 1.00 12.22 H new ATOM 0 HD11 ILE A 24 0.318 2.609 -15.744 1.00 52.13 H new ATOM 0 HD12 ILE A 24 -0.727 3.354 -16.977 1.00 52.13 H new ATOM 0 HD13 ILE A 24 0.981 3.837 -16.848 1.00 52.13 H new ATOM 430 N GLN A 25 -3.155 7.972 -16.811 1.00 64.50 N ATOM 431 CA GLN A 25 -3.530 9.194 -17.511 1.00 44.24 C ATOM 432 C GLN A 25 -4.748 9.842 -16.862 1.00 74.51 C ATOM 433 O GLN A 25 -5.063 11.002 -17.128 1.00 35.31 O ATOM 434 CB GLN A 25 -3.820 8.895 -18.983 1.00 45.33 C ATOM 435 CG GLN A 25 -3.427 10.025 -19.922 1.00 75.11 C ATOM 436 CD GLN A 25 -2.017 9.876 -20.457 1.00 41.01 C ATOM 437 OE1 GLN A 25 -1.167 10.743 -20.250 1.00 32.35 O ATOM 438 NE2 GLN A 25 -1.760 8.773 -21.151 1.00 2.15 N ATOM 0 H GLN A 25 -3.746 7.168 -17.020 1.00 64.50 H new ATOM 0 HA GLN A 25 -2.694 9.890 -17.447 1.00 44.24 H new ATOM 0 HB2 GLN A 25 -3.286 7.990 -19.273 1.00 45.33 H new ATOM 0 HB3 GLN A 25 -4.884 8.689 -19.101 1.00 45.33 H new ATOM 0 HG2 GLN A 25 -4.127 10.058 -20.757 1.00 75.11 H new ATOM 0 HG3 GLN A 25 -3.513 10.976 -19.396 1.00 75.11 H new ATOM 0 HE21 GLN A 25 -2.494 8.081 -21.298 1.00 2.15 H new ATOM 0 HE22 GLN A 25 -0.828 8.618 -21.536 1.00 2.15 H new ATOM 447 N PHE A 26 -5.431 9.084 -16.010 1.00 1.12 N ATOM 448 CA PHE A 26 -6.616 9.584 -15.323 1.00 75.42 C ATOM 449 C PHE A 26 -6.274 10.790 -14.454 1.00 23.22 C ATOM 450 O PHE A 26 -7.043 11.747 -14.370 1.00 71.01 O ATOM 451 CB PHE A 26 -7.237 8.480 -14.463 1.00 45.42 C ATOM 452 CG PHE A 26 -8.292 8.979 -13.518 1.00 54.05 C ATOM 453 CD1 PHE A 26 -9.279 9.848 -13.957 1.00 61.52 C ATOM 454 CD2 PHE A 26 -8.299 8.579 -12.192 1.00 61.10 C ATOM 455 CE1 PHE A 26 -10.251 10.308 -13.090 1.00 12.33 C ATOM 456 CE2 PHE A 26 -9.269 9.036 -11.320 1.00 1.11 C ATOM 457 CZ PHE A 26 -10.247 9.901 -11.770 1.00 1.22 C ATOM 0 H PHE A 26 -5.184 8.122 -15.779 1.00 1.12 H new ATOM 0 HA PHE A 26 -7.338 9.896 -16.078 1.00 75.42 H new ATOM 0 HB2 PHE A 26 -7.673 7.724 -15.116 1.00 45.42 H new ATOM 0 HB3 PHE A 26 -6.450 7.990 -13.890 1.00 45.42 H new ATOM 0 HD1 PHE A 26 -9.288 10.169 -14.988 1.00 61.52 H new ATOM 0 HD2 PHE A 26 -7.537 7.902 -11.835 1.00 61.10 H new ATOM 0 HE1 PHE A 26 -11.014 10.986 -13.444 1.00 12.33 H new ATOM 0 HE2 PHE A 26 -9.262 8.717 -10.288 1.00 1.11 H new ATOM 0 HZ PHE A 26 -11.007 10.259 -11.091 1.00 1.22 H new