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=-0.000387 X(o=-0.00039,f=-0.054) USER MOD Single : A 11 SER OG : rot 103:sc= 0.773 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 2.329 -1.818 -2.841 1.00 55.31 N ATOM 16 CA VAL A 2 2.499 -2.811 -3.895 1.00 53.52 C ATOM 17 C VAL A 2 1.156 -3.205 -4.500 1.00 62.14 C ATOM 18 O VAL A 2 1.099 -3.951 -5.479 1.00 0.54 O ATOM 19 CB VAL A 2 3.203 -4.075 -3.367 1.00 53.42 C ATOM 20 CG1 VAL A 2 3.617 -4.976 -4.520 1.00 60.21 C ATOM 21 CG2 VAL A 2 4.406 -3.698 -2.516 1.00 15.44 C ATOM 0 HA VAL A 2 3.121 -2.353 -4.665 1.00 53.52 H new ATOM 0 HB VAL A 2 2.502 -4.626 -2.740 1.00 53.42 H new ATOM 0 HG11 VAL A 2 4.113 -5.864 -4.128 1.00 60.21 H new ATOM 0 HG12 VAL A 2 2.733 -5.273 -5.085 1.00 60.21 H new ATOM 0 HG13 VAL A 2 4.302 -4.437 -5.175 1.00 60.21 H new ATOM 0 HG21 VAL A 2 4.892 -4.603 -2.151 1.00 15.44 H new ATOM 0 HG22 VAL A 2 5.112 -3.125 -3.117 1.00 15.44 H new ATOM 0 HG23 VAL A 2 4.078 -3.096 -1.669 1.00 15.44 H new ATOM 31 N PHE A 3 0.077 -2.700 -3.912 1.00 51.35 N ATOM 32 CA PHE A 3 -1.267 -3.000 -4.393 1.00 42.53 C ATOM 33 C PHE A 3 -1.537 -2.300 -5.722 1.00 75.32 C ATOM 34 O PHE A 3 -2.311 -2.787 -6.547 1.00 32.43 O ATOM 35 CB PHE A 3 -2.309 -2.572 -3.358 1.00 31.43 C ATOM 36 CG PHE A 3 -2.944 -3.726 -2.636 1.00 14.04 C ATOM 37 CD1 PHE A 3 -3.938 -4.478 -3.242 1.00 50.52 C ATOM 38 CD2 PHE A 3 -2.548 -4.059 -1.351 1.00 22.34 C ATOM 39 CE1 PHE A 3 -4.525 -5.539 -2.580 1.00 3.05 C ATOM 40 CE2 PHE A 3 -3.131 -5.120 -0.683 1.00 64.11 C ATOM 41 CZ PHE A 3 -4.120 -5.861 -1.299 1.00 23.50 C ATOM 0 H PHE A 3 0.107 -2.081 -3.102 1.00 51.35 H new ATOM 0 HA PHE A 3 -1.339 -4.077 -4.548 1.00 42.53 H new ATOM 0 HB2 PHE A 3 -1.837 -1.913 -2.629 1.00 31.43 H new ATOM 0 HB3 PHE A 3 -3.087 -1.992 -3.855 1.00 31.43 H new ATOM 0 HD1 PHE A 3 -4.258 -4.232 -4.244 1.00 50.52 H new ATOM 0 HD2 PHE A 3 -1.774 -3.483 -0.865 1.00 22.34 H new ATOM 0 HE1 PHE A 3 -5.300 -6.116 -3.063 1.00 3.05 H new ATOM 0 HE2 PHE A 3 -2.813 -5.369 0.319 1.00 64.11 H new ATOM 0 HZ PHE A 3 -4.576 -6.691 -0.780 1.00 23.50 H new ATOM 51 N VAL A 4 -0.895 -1.154 -5.923 1.00 24.31 N ATOM 52 CA VAL A 4 -1.065 -0.387 -7.151 1.00 63.21 C ATOM 53 C VAL A 4 -0.072 -0.832 -8.219 1.00 22.31 C ATOM 54 O VAL A 4 -0.387 -0.842 -9.409 1.00 31.33 O ATOM 55 CB VAL A 4 -0.889 1.122 -6.899 1.00 45.11 C ATOM 56 CG1 VAL A 4 -1.260 1.918 -8.141 1.00 31.10 C ATOM 57 CG2 VAL A 4 -1.721 1.563 -5.704 1.00 43.05 C ATOM 0 H VAL A 4 -0.252 -0.736 -5.251 1.00 24.31 H new ATOM 0 HA VAL A 4 -2.080 -0.573 -7.502 1.00 63.21 H new ATOM 0 HB VAL A 4 0.160 1.315 -6.673 1.00 45.11 H new ATOM 0 HG11 VAL A 4 -1.129 2.982 -7.944 1.00 31.10 H new ATOM 0 HG12 VAL A 4 -0.617 1.621 -8.969 1.00 31.10 H new ATOM 0 HG13 VAL A 4 -2.300 1.722 -8.401 1.00 31.10 H new ATOM 0 HG21 VAL A 4 -1.585 2.632 -5.540 1.00 43.05 H new ATOM 0 HG22 VAL A 4 -2.774 1.357 -5.898 1.00 43.05 H new ATOM 0 HG23 VAL A 4 -1.402 1.016 -4.817 1.00 43.05 H new ATOM 67 N SER A 5 1.130 -1.200 -7.785 1.00 74.55 N ATOM 68 CA SER A 5 2.171 -1.644 -8.705 1.00 0.03 C ATOM 69 C SER A 5 1.801 -2.980 -9.341 1.00 73.13 C ATOM 70 O SER A 5 2.187 -3.270 -10.474 1.00 3.13 O ATOM 71 CB SER A 5 3.508 -1.768 -7.972 1.00 63.51 C ATOM 72 OG SER A 5 4.356 -2.706 -8.613 1.00 51.45 O ATOM 0 H SER A 5 1.407 -1.199 -6.803 1.00 74.55 H new ATOM 0 HA SER A 5 2.265 -0.899 -9.496 1.00 0.03 H new ATOM 0 HB2 SER A 5 3.998 -0.795 -7.936 1.00 63.51 H new ATOM 0 HB3 SER A 5 3.334 -2.076 -6.941 1.00 63.51 H new ATOM 0 HG SER A 5 5.205 -2.766 -8.126 1.00 51.45 H new ATOM 78 N VAL A 6 1.048 -3.791 -8.604 1.00 64.34 N ATOM 79 CA VAL A 6 0.624 -5.097 -9.096 1.00 11.23 C ATOM 80 C VAL A 6 -0.581 -4.971 -10.021 1.00 13.52 C ATOM 81 O VAL A 6 -0.818 -5.830 -10.870 1.00 32.23 O ATOM 82 CB VAL A 6 0.269 -6.045 -7.935 1.00 63.10 C ATOM 83 CG1 VAL A 6 -1.019 -5.603 -7.259 1.00 14.13 C ATOM 84 CG2 VAL A 6 0.155 -7.478 -8.434 1.00 11.40 C ATOM 0 H VAL A 6 0.719 -3.567 -7.665 1.00 64.34 H new ATOM 0 HA VAL A 6 1.463 -5.514 -9.653 1.00 11.23 H new ATOM 0 HB VAL A 6 1.070 -6.004 -7.197 1.00 63.10 H new ATOM 0 HG11 VAL A 6 -1.253 -6.285 -6.442 1.00 14.13 H new ATOM 0 HG12 VAL A 6 -0.896 -4.594 -6.866 1.00 14.13 H new ATOM 0 HG13 VAL A 6 -1.833 -5.613 -7.984 1.00 14.13 H new ATOM 0 HG21 VAL A 6 -0.096 -8.134 -7.601 1.00 11.40 H new ATOM 0 HG22 VAL A 6 -0.626 -7.538 -9.192 1.00 11.40 H new ATOM 0 HG23 VAL A 6 1.106 -7.789 -8.867 1.00 11.40 H new ATOM 94 N TYR A 7 -1.340 -3.893 -9.851 1.00 63.32 N ATOM 95 CA TYR A 7 -2.522 -3.655 -10.670 1.00 15.22 C ATOM 96 C TYR A 7 -2.178 -2.808 -11.892 1.00 21.55 C ATOM 97 O TYR A 7 -2.869 -2.857 -12.910 1.00 42.41 O ATOM 98 CB TYR A 7 -3.608 -2.961 -9.845 1.00 30.31 C ATOM 99 CG TYR A 7 -4.982 -3.567 -10.021 1.00 31.22 C ATOM 100 CD1 TYR A 7 -5.721 -3.340 -11.176 1.00 25.34 C ATOM 101 CD2 TYR A 7 -5.541 -4.368 -9.032 1.00 54.33 C ATOM 102 CE1 TYR A 7 -6.977 -3.891 -11.340 1.00 65.30 C ATOM 103 CE2 TYR A 7 -6.796 -4.924 -9.189 1.00 32.12 C ATOM 104 CZ TYR A 7 -7.510 -4.683 -10.344 1.00 41.41 C ATOM 105 OH TYR A 7 -8.760 -5.235 -10.505 1.00 12.52 O ATOM 0 H TYR A 7 -1.157 -3.171 -9.154 1.00 63.32 H new ATOM 0 HA TYR A 7 -2.895 -4.620 -11.013 1.00 15.22 H new ATOM 0 HB2 TYR A 7 -3.334 -3.003 -8.791 1.00 30.31 H new ATOM 0 HB3 TYR A 7 -3.646 -1.908 -10.123 1.00 30.31 H new ATOM 0 HD1 TYR A 7 -5.306 -2.722 -11.959 1.00 25.34 H new ATOM 0 HD2 TYR A 7 -4.985 -4.559 -8.126 1.00 54.33 H new ATOM 0 HE1 TYR A 7 -7.539 -3.703 -12.243 1.00 65.30 H new ATOM 0 HE2 TYR A 7 -7.216 -5.544 -8.411 1.00 32.12 H new ATOM 0 HH TYR A 7 -8.987 -5.766 -9.713 1.00 12.52 H new ATOM 115 N LEU A 8 -1.104 -2.034 -11.782 1.00 52.24 N ATOM 116 CA LEU A 8 -0.665 -1.176 -12.878 1.00 32.13 C ATOM 117 C LEU A 8 0.369 -1.887 -13.745 1.00 53.21 C ATOM 118 O LEU A 8 0.749 -1.393 -14.806 1.00 12.54 O ATOM 119 CB LEU A 8 -0.079 0.126 -12.329 1.00 22.34 C ATOM 120 CG LEU A 8 -0.062 1.313 -13.292 1.00 5.01 C ATOM 121 CD1 LEU A 8 -1.372 2.081 -13.216 1.00 41.10 C ATOM 122 CD2 LEU A 8 1.115 2.230 -12.988 1.00 35.43 C ATOM 0 H LEU A 8 -0.521 -1.983 -10.946 1.00 52.24 H new ATOM 0 HA LEU A 8 -1.533 -0.944 -13.496 1.00 32.13 H new ATOM 0 HB2 LEU A 8 -0.646 0.411 -11.443 1.00 22.34 H new ATOM 0 HB3 LEU A 8 0.943 -0.068 -12.005 1.00 22.34 H new ATOM 0 HG LEU A 8 0.053 0.931 -14.307 1.00 5.01 H new ATOM 0 HD11 LEU A 8 -1.341 2.922 -13.908 1.00 41.10 H new ATOM 0 HD12 LEU A 8 -2.197 1.421 -13.484 1.00 41.10 H new ATOM 0 HD13 LEU A 8 -1.518 2.451 -12.201 1.00 41.10 H new ATOM 0 HD21 LEU A 8 1.111 3.069 -13.683 1.00 35.43 H new ATOM 0 HD22 LEU A 8 1.031 2.604 -11.967 1.00 35.43 H new ATOM 0 HD23 LEU A 8 2.046 1.674 -13.095 1.00 35.43 H new ATOM 134 N ASN A 9 0.818 -3.051 -13.287 1.00 42.32 N ATOM 135 CA ASN A 9 1.807 -3.831 -14.022 1.00 41.24 C ATOM 136 C ASN A 9 1.135 -4.932 -14.837 1.00 42.11 C ATOM 137 O ASN A 9 1.452 -5.132 -16.010 1.00 10.41 O ATOM 138 CB ASN A 9 2.824 -4.443 -13.057 1.00 61.43 C ATOM 139 CG ASN A 9 3.595 -5.590 -13.681 1.00 65.25 C ATOM 140 OD1 ASN A 9 4.185 -5.446 -14.753 1.00 21.24 O ATOM 141 ND2 ASN A 9 3.594 -6.737 -13.012 1.00 63.34 N ATOM 0 H ASN A 9 0.513 -3.475 -12.411 1.00 42.32 H new ATOM 0 HA ASN A 9 2.325 -3.161 -14.708 1.00 41.24 H new ATOM 0 HB2 ASN A 9 3.523 -3.672 -12.733 1.00 61.43 H new ATOM 0 HB3 ASN A 9 2.307 -4.799 -12.166 1.00 61.43 H new ATOM 0 HD21 ASN A 9 4.096 -7.544 -13.383 1.00 63.34 H new ATOM 0 HD22 ASN A 9 3.092 -6.811 -12.127 1.00 63.34 H new ATOM 148 N ARG A 10 0.206 -5.643 -14.207 1.00 54.13 N ATOM 149 CA ARG A 10 -0.511 -6.724 -14.873 1.00 62.11 C ATOM 150 C ARG A 10 -1.528 -6.171 -15.867 1.00 42.02 C ATOM 151 O ARG A 10 -2.034 -6.898 -16.722 1.00 32.02 O ATOM 152 CB ARG A 10 -1.217 -7.607 -13.843 1.00 11.04 C ATOM 153 CG ARG A 10 -0.684 -9.029 -13.791 1.00 64.35 C ATOM 154 CD ARG A 10 -1.270 -9.802 -12.621 1.00 31.53 C ATOM 155 NE ARG A 10 -0.760 -11.169 -12.557 1.00 25.33 N ATOM 156 CZ ARG A 10 -1.114 -12.043 -11.621 1.00 73.23 C ATOM 157 NH1 ARG A 10 -1.977 -11.695 -10.677 1.00 10.32 N ATOM 158 NH2 ARG A 10 -0.606 -13.269 -11.630 1.00 12.01 N ATOM 0 H ARG A 10 -0.068 -5.490 -13.236 1.00 54.13 H new ATOM 0 HA ARG A 10 0.216 -7.325 -15.420 1.00 62.11 H new ATOM 0 HB2 ARG A 10 -1.114 -7.153 -12.857 1.00 11.04 H new ATOM 0 HB3 ARG A 10 -2.282 -7.636 -14.071 1.00 11.04 H new ATOM 0 HG2 ARG A 10 -0.922 -9.542 -14.723 1.00 64.35 H new ATOM 0 HG3 ARG A 10 0.403 -9.008 -13.707 1.00 64.35 H new ATOM 0 HD2 ARG A 10 -1.036 -9.284 -11.691 1.00 31.53 H new ATOM 0 HD3 ARG A 10 -2.356 -9.824 -12.709 1.00 31.53 H new ATOM 0 HE ARG A 10 -0.095 -11.469 -13.270 1.00 25.33 H new ATOM 0 HH11 ARG A 10 -2.371 -10.754 -10.668 1.00 10.32 H new ATOM 0 HH12 ARG A 10 -2.247 -12.368 -9.960 1.00 10.32 H new ATOM 0 HH21 ARG A 10 0.057 -13.541 -12.356 1.00 12.01 H new ATOM 0 HH22 ARG A 10 -0.878 -13.939 -10.911 1.00 12.01 H new ATOM 172 N SER A 11 -1.822 -4.880 -15.748 1.00 72.34 N ATOM 173 CA SER A 11 -2.782 -4.231 -16.633 1.00 41.55 C ATOM 174 C SER A 11 -2.188 -4.028 -18.024 1.00 43.10 C ATOM 175 O SER A 11 -2.907 -4.017 -19.023 1.00 34.53 O ATOM 176 CB SER A 11 -3.215 -2.884 -16.050 1.00 61.04 C ATOM 177 OG SER A 11 -4.248 -3.051 -15.095 1.00 53.41 O ATOM 0 H SER A 11 -1.409 -4.263 -15.048 1.00 72.34 H new ATOM 0 HA SER A 11 -3.654 -4.879 -16.720 1.00 41.55 H new ATOM 0 HB2 SER A 11 -2.360 -2.394 -15.584 1.00 61.04 H new ATOM 0 HB3 SER A 11 -3.559 -2.231 -16.852 1.00 61.04 H new ATOM 0 HG SER A 11 -3.875 -2.970 -14.192 1.00 53.41 H new ATOM 183 N TRP A 12 -0.871 -3.867 -18.080 1.00 24.43 N ATOM 184 CA TRP A 12 -0.178 -3.665 -19.347 1.00 55.14 C ATOM 185 C TRP A 12 -0.564 -4.741 -20.356 1.00 24.50 C ATOM 186 O TRP A 12 -0.833 -4.447 -21.521 1.00 42.23 O ATOM 187 CB TRP A 12 1.336 -3.669 -19.132 1.00 12.04 C ATOM 188 CG TRP A 12 1.991 -2.371 -19.494 1.00 40.24 C ATOM 189 CD1 TRP A 12 2.810 -2.136 -20.562 1.00 73.21 C ATOM 190 CD2 TRP A 12 1.884 -1.130 -18.788 1.00 70.01 C ATOM 191 NE1 TRP A 12 3.218 -0.824 -20.562 1.00 60.20 N ATOM 192 CE2 TRP A 12 2.663 -0.186 -19.485 1.00 2.43 C ATOM 193 CE3 TRP A 12 1.204 -0.724 -17.637 1.00 22.34 C ATOM 194 CZ2 TRP A 12 2.781 1.137 -19.065 1.00 74.21 C ATOM 195 CZ3 TRP A 12 1.322 0.588 -17.221 1.00 51.43 C ATOM 196 CH2 TRP A 12 2.104 1.507 -17.934 1.00 64.53 C ATOM 0 H TRP A 12 -0.261 -3.872 -17.262 1.00 24.43 H new ATOM 0 HA TRP A 12 -0.478 -2.696 -19.745 1.00 55.14 H new ATOM 0 HB2 TRP A 12 1.547 -3.895 -18.087 1.00 12.04 H new ATOM 0 HB3 TRP A 12 1.778 -4.469 -19.726 1.00 12.04 H new ATOM 0 HD1 TRP A 12 3.095 -2.873 -21.298 1.00 73.21 H new ATOM 0 HE1 TRP A 12 3.834 -0.395 -21.252 1.00 60.20 H new ATOM 0 HE3 TRP A 12 0.597 -1.424 -17.082 1.00 22.34 H new ATOM 0 HZ2 TRP A 12 3.385 1.846 -19.612 1.00 74.21 H new ATOM 0 HZ3 TRP A 12 0.803 0.911 -16.331 1.00 51.43 H new ATOM 0 HH2 TRP A 12 2.174 2.527 -17.585 1.00 64.53 H new ATOM 207 N LEU A 13 -0.588 -5.990 -19.902 1.00 14.41 N ATOM 208 CA LEU A 13 -0.941 -7.111 -20.766 1.00 35.15 C ATOM 209 C LEU A 13 -2.310 -7.674 -20.395 1.00 22.00 C ATOM 210 O LEU A 13 -2.843 -8.541 -21.086 1.00 35.14 O ATOM 211 CB LEU A 13 0.118 -8.210 -20.667 1.00 4.32 C ATOM 212 CG LEU A 13 0.348 -9.037 -21.932 1.00 51.43 C ATOM 213 CD1 LEU A 13 1.240 -8.284 -22.907 1.00 64.31 C ATOM 214 CD2 LEU A 13 0.955 -10.388 -21.584 1.00 4.42 C ATOM 0 H LEU A 13 -0.367 -6.251 -18.941 1.00 14.41 H new ATOM 0 HA LEU A 13 -0.984 -6.747 -21.793 1.00 35.15 H new ATOM 0 HB2 LEU A 13 1.064 -7.750 -20.381 1.00 4.32 H new ATOM 0 HB3 LEU A 13 -0.164 -8.887 -19.861 1.00 4.32 H new ATOM 0 HG LEU A 13 -0.616 -9.208 -22.411 1.00 51.43 H new ATOM 0 HD11 LEU A 13 1.393 -8.888 -23.801 1.00 64.31 H new ATOM 0 HD12 LEU A 13 0.765 -7.342 -23.182 1.00 64.31 H new ATOM 0 HD13 LEU A 13 2.203 -8.081 -22.437 1.00 64.31 H new ATOM 0 HD21 LEU A 13 1.112 -10.963 -22.497 1.00 4.42 H new ATOM 0 HD22 LEU A 13 1.910 -10.239 -21.081 1.00 4.42 H new ATOM 0 HD23 LEU A 13 0.279 -10.932 -20.925 1.00 4.42 H new ATOM 226 N GLY A 14 -2.874 -7.173 -19.300 1.00 42.42 N ATOM 227 CA GLY A 14 -4.176 -7.636 -18.858 1.00 52.20 C ATOM 228 C GLY A 14 -5.313 -6.988 -19.624 1.00 64.21 C ATOM 229 O GLY A 14 -6.428 -7.511 -19.655 1.00 44.31 O ATOM 0 H GLY A 14 -2.452 -6.455 -18.711 1.00 42.42 H new ATOM 0 HA2 GLY A 14 -4.233 -8.718 -18.976 1.00 52.20 H new ATOM 0 HA3 GLY A 14 -4.292 -7.425 -17.795 1.00 52.20 H new ATOM 233 N LEU A 15 -5.032 -5.847 -20.243 1.00 2.32 N ATOM 234 CA LEU A 15 -6.040 -5.125 -21.012 1.00 20.13 C ATOM 235 C LEU A 15 -5.423 -4.480 -22.249 1.00 30.33 C ATOM 236 O LEU A 15 -5.869 -3.425 -22.699 1.00 13.24 O ATOM 237 CB LEU A 15 -6.704 -4.056 -20.143 1.00 1.35 C ATOM 238 CG LEU A 15 -8.181 -4.279 -19.815 1.00 3.12 C ATOM 239 CD1 LEU A 15 -8.987 -4.471 -21.090 1.00 33.14 C ATOM 240 CD2 LEU A 15 -8.347 -5.476 -18.891 1.00 22.53 C ATOM 0 H LEU A 15 -4.115 -5.402 -20.228 1.00 2.32 H new ATOM 0 HA LEU A 15 -6.795 -5.841 -21.337 1.00 20.13 H new ATOM 0 HB2 LEU A 15 -6.152 -3.983 -19.206 1.00 1.35 H new ATOM 0 HB3 LEU A 15 -6.606 -3.094 -20.647 1.00 1.35 H new ATOM 0 HG LEU A 15 -8.558 -3.394 -19.301 1.00 3.12 H new ATOM 0 HD11 LEU A 15 -10.036 -4.628 -20.837 1.00 33.14 H new ATOM 0 HD12 LEU A 15 -8.894 -3.584 -21.716 1.00 33.14 H new ATOM 0 HD13 LEU A 15 -8.610 -5.339 -21.632 1.00 33.14 H new ATOM 0 HD21 LEU A 15 -9.404 -5.620 -18.668 1.00 22.53 H new ATOM 0 HD22 LEU A 15 -7.954 -6.369 -19.378 1.00 22.53 H new ATOM 0 HD23 LEU A 15 -7.802 -5.298 -17.964 1.00 22.53 H new ATOM 252 N ARG A 16 -4.396 -5.123 -22.795 1.00 31.21 N ATOM 253 CA ARG A 16 -3.719 -4.613 -23.981 1.00 4.13 C ATOM 254 C ARG A 16 -3.336 -3.147 -23.800 1.00 14.32 C ATOM 255 O ARG A 16 -3.485 -2.338 -24.716 1.00 51.11 O ATOM 256 CB ARG A 16 -4.613 -4.770 -25.212 1.00 44.32 C ATOM 257 CG ARG A 16 -3.880 -4.560 -26.527 1.00 51.33 C ATOM 258 CD ARG A 16 -3.916 -5.811 -27.391 1.00 12.20 C ATOM 259 NE ARG A 16 -3.087 -5.675 -28.586 1.00 32.23 N ATOM 260 CZ ARG A 16 -2.938 -6.637 -29.490 1.00 13.11 C ATOM 261 NH1 ARG A 16 -3.560 -7.798 -29.336 1.00 43.11 N ATOM 262 NH2 ARG A 16 -2.167 -6.438 -30.551 1.00 1.20 N ATOM 0 H ARG A 16 -4.015 -5.998 -22.435 1.00 31.21 H new ATOM 0 HA ARG A 16 -2.808 -5.193 -24.126 1.00 4.13 H new ATOM 0 HB2 ARG A 16 -5.053 -5.767 -25.206 1.00 44.32 H new ATOM 0 HB3 ARG A 16 -5.436 -4.058 -25.146 1.00 44.32 H new ATOM 0 HG2 ARG A 16 -4.333 -3.729 -27.069 1.00 51.33 H new ATOM 0 HG3 ARG A 16 -2.845 -4.284 -26.328 1.00 51.33 H new ATOM 0 HD2 ARG A 16 -3.573 -6.665 -26.807 1.00 12.20 H new ATOM 0 HD3 ARG A 16 -4.945 -6.019 -27.685 1.00 12.20 H new ATOM 0 HE ARG A 16 -2.596 -4.793 -28.734 1.00 32.23 H new ATOM 0 HH11 ARG A 16 -4.155 -7.954 -28.522 1.00 43.11 H new ATOM 0 HH12 ARG A 16 -3.444 -8.535 -30.032 1.00 43.11 H new ATOM 0 HH21 ARG A 16 -1.688 -5.546 -30.673 1.00 1.20 H new ATOM 0 HH22 ARG A 16 -2.053 -7.177 -31.245 1.00 1.20 H new ATOM 276 N PHE A 17 -2.844 -2.811 -22.612 1.00 61.20 N ATOM 277 CA PHE A 17 -2.442 -1.442 -22.310 1.00 62.40 C ATOM 278 C PHE A 17 -3.652 -0.513 -22.283 1.00 60.34 C ATOM 279 O PHE A 17 -3.610 0.595 -22.820 1.00 34.31 O ATOM 280 CB PHE A 17 -1.427 -0.947 -23.342 1.00 41.04 C ATOM 281 CG PHE A 17 -0.484 -2.016 -23.817 1.00 55.23 C ATOM 282 CD1 PHE A 17 0.542 -2.465 -23.002 1.00 33.21 C ATOM 283 CD2 PHE A 17 -0.625 -2.571 -25.079 1.00 30.33 C ATOM 284 CE1 PHE A 17 1.411 -3.448 -23.437 1.00 14.01 C ATOM 285 CE2 PHE A 17 0.241 -3.555 -25.519 1.00 53.20 C ATOM 286 CZ PHE A 17 1.259 -3.994 -24.696 1.00 63.34 C ATOM 0 H PHE A 17 -2.714 -3.468 -21.843 1.00 61.20 H new ATOM 0 HA PHE A 17 -1.979 -1.435 -21.323 1.00 62.40 H new ATOM 0 HB2 PHE A 17 -1.962 -0.539 -24.199 1.00 41.04 H new ATOM 0 HB3 PHE A 17 -0.849 -0.130 -22.909 1.00 41.04 H new ATOM 0 HD1 PHE A 17 0.664 -2.042 -22.016 1.00 33.21 H new ATOM 0 HD2 PHE A 17 -1.420 -2.231 -25.726 1.00 30.33 H new ATOM 0 HE1 PHE A 17 2.208 -3.789 -22.793 1.00 14.01 H new ATOM 0 HE2 PHE A 17 0.121 -3.980 -26.505 1.00 53.20 H new ATOM 0 HZ PHE A 17 1.936 -4.764 -25.037 1.00 63.34 H new ATOM 296 N LEU A 18 -4.729 -0.973 -21.656 1.00 50.31 N ATOM 297 CA LEU A 18 -5.953 -0.184 -21.559 1.00 65.11 C ATOM 298 C LEU A 18 -6.356 0.018 -20.102 1.00 71.21 C ATOM 299 O LEU A 18 -6.893 1.063 -19.736 1.00 13.14 O ATOM 300 CB LEU A 18 -7.086 -0.869 -22.324 1.00 73.20 C ATOM 301 CG LEU A 18 -8.235 0.034 -22.773 1.00 12.52 C ATOM 302 CD1 LEU A 18 -8.130 0.332 -24.260 1.00 53.35 C ATOM 303 CD2 LEU A 18 -9.576 -0.607 -22.449 1.00 34.32 C ATOM 0 H LEU A 18 -4.780 -1.888 -21.207 1.00 50.31 H new ATOM 0 HA LEU A 18 -5.763 0.793 -22.003 1.00 65.11 H new ATOM 0 HB2 LEU A 18 -6.663 -1.350 -23.206 1.00 73.20 H new ATOM 0 HB3 LEU A 18 -7.496 -1.659 -21.695 1.00 73.20 H new ATOM 0 HG LEU A 18 -8.165 0.976 -22.229 1.00 12.52 H new ATOM 0 HD11 LEU A 18 -8.956 0.976 -24.561 1.00 53.35 H new ATOM 0 HD12 LEU A 18 -7.185 0.835 -24.464 1.00 53.35 H new ATOM 0 HD13 LEU A 18 -8.174 -0.601 -24.822 1.00 53.35 H new ATOM 0 HD21 LEU A 18 -10.382 0.050 -22.776 1.00 34.32 H new ATOM 0 HD22 LEU A 18 -9.656 -1.564 -22.965 1.00 34.32 H new ATOM 0 HD23 LEU A 18 -9.652 -0.767 -21.374 1.00 34.32 H new ATOM 315 N ARG A 19 -6.092 -0.989 -19.275 1.00 42.43 N ATOM 316 CA ARG A 19 -6.427 -0.921 -17.858 1.00 25.10 C ATOM 317 C ARG A 19 -5.412 -0.071 -17.100 1.00 2.54 C ATOM 318 O ARG A 19 -5.695 0.427 -16.010 1.00 63.21 O ATOM 319 CB ARG A 19 -6.480 -2.327 -17.257 1.00 40.02 C ATOM 320 CG ARG A 19 -6.959 -2.355 -15.815 1.00 24.21 C ATOM 321 CD ARG A 19 -8.426 -1.970 -15.707 1.00 61.53 C ATOM 322 NE ARG A 19 -8.600 -0.546 -15.438 1.00 1.31 N ATOM 323 CZ ARG A 19 -9.735 -0.014 -14.999 1.00 32.13 C ATOM 324 NH1 ARG A 19 -10.791 -0.785 -14.780 1.00 73.31 N ATOM 325 NH2 ARG A 19 -9.816 1.292 -14.777 1.00 24.32 N ATOM 0 H ARG A 19 -5.647 -1.861 -19.562 1.00 42.43 H new ATOM 0 HA ARG A 19 -7.408 -0.455 -17.764 1.00 25.10 H new ATOM 0 HB2 ARG A 19 -7.141 -2.947 -17.863 1.00 40.02 H new ATOM 0 HB3 ARG A 19 -5.487 -2.773 -17.310 1.00 40.02 H new ATOM 0 HG2 ARG A 19 -6.812 -3.353 -15.401 1.00 24.21 H new ATOM 0 HG3 ARG A 19 -6.357 -1.670 -15.217 1.00 24.21 H new ATOM 0 HD2 ARG A 19 -8.938 -2.229 -16.634 1.00 61.53 H new ATOM 0 HD3 ARG A 19 -8.895 -2.549 -14.911 1.00 61.53 H new ATOM 0 HE ARG A 19 -7.806 0.075 -15.596 1.00 1.31 H new ATOM 0 HH11 ARG A 19 -10.733 -1.789 -14.949 1.00 73.31 H new ATOM 0 HH12 ARG A 19 -11.661 -0.374 -14.443 1.00 73.31 H new ATOM 0 HH21 ARG A 19 -9.006 1.889 -14.944 1.00 24.32 H new ATOM 0 HH22 ARG A 19 -10.688 1.699 -14.440 1.00 24.32 H new ATOM 339 N ALA A 20 -4.229 0.091 -17.684 1.00 10.44 N ATOM 340 CA ALA A 20 -3.173 0.883 -17.064 1.00 71.51 C ATOM 341 C ALA A 20 -3.103 2.278 -17.674 1.00 52.41 C ATOM 342 O ALA A 20 -2.927 3.269 -16.964 1.00 11.31 O ATOM 343 CB ALA A 20 -1.833 0.176 -17.204 1.00 20.31 C ATOM 0 H ALA A 20 -3.978 -0.315 -18.585 1.00 10.44 H new ATOM 0 HA ALA A 20 -3.407 0.990 -16.005 1.00 71.51 H new ATOM 0 HB1 ALA A 20 -1.053 0.778 -16.737 1.00 20.31 H new ATOM 0 HB2 ALA A 20 -1.882 -0.797 -16.715 1.00 20.31 H new ATOM 0 HB3 ALA A 20 -1.602 0.040 -18.261 1.00 20.31 H new ATOM 349 N LEU A 21 -3.241 2.350 -18.993 1.00 75.03 N ATOM 350 CA LEU A 21 -3.193 3.626 -19.700 1.00 34.55 C ATOM 351 C LEU A 21 -4.336 4.535 -19.260 1.00 35.21 C ATOM 352 O LEU A 21 -4.310 5.742 -19.501 1.00 34.22 O ATOM 353 CB LEU A 21 -3.261 3.397 -21.211 1.00 5.24 C ATOM 354 CG LEU A 21 -2.474 4.384 -22.074 1.00 54.32 C ATOM 355 CD1 LEU A 21 -1.313 3.684 -22.762 1.00 43.20 C ATOM 356 CD2 LEU A 21 -3.387 5.040 -23.100 1.00 74.11 C ATOM 0 H LEU A 21 -3.387 1.540 -19.595 1.00 75.03 H new ATOM 0 HA LEU A 21 -2.250 4.114 -19.455 1.00 34.55 H new ATOM 0 HB2 LEU A 21 -2.899 2.391 -21.423 1.00 5.24 H new ATOM 0 HB3 LEU A 21 -4.307 3.431 -21.517 1.00 5.24 H new ATOM 0 HG LEU A 21 -2.070 5.162 -21.426 1.00 54.32 H new ATOM 0 HD11 LEU A 21 -0.765 4.402 -23.372 1.00 43.20 H new ATOM 0 HD12 LEU A 21 -0.646 3.262 -22.011 1.00 43.20 H new ATOM 0 HD13 LEU A 21 -1.695 2.885 -23.398 1.00 43.20 H new ATOM 0 HD21 LEU A 21 -2.811 5.739 -23.706 1.00 74.11 H new ATOM 0 HD22 LEU A 21 -3.820 4.274 -23.744 1.00 74.11 H new ATOM 0 HD23 LEU A 21 -4.185 5.577 -22.587 1.00 74.11 H new ATOM 368 N ARG A 22 -5.337 3.947 -18.612 1.00 54.43 N ATOM 369 CA ARG A 22 -6.489 4.705 -18.138 1.00 33.21 C ATOM 370 C ARG A 22 -6.327 5.077 -16.667 1.00 42.21 C ATOM 371 O ARG A 22 -7.104 5.864 -16.125 1.00 74.12 O ATOM 372 CB ARG A 22 -7.773 3.896 -18.331 1.00 72.34 C ATOM 373 CG ARG A 22 -8.212 3.788 -19.782 1.00 73.05 C ATOM 374 CD ARG A 22 -8.683 5.129 -20.323 1.00 45.23 C ATOM 375 NE ARG A 22 -7.751 5.681 -21.304 1.00 33.13 N ATOM 376 CZ ARG A 22 -7.884 6.886 -21.846 1.00 3.31 C ATOM 377 NH1 ARG A 22 -8.903 7.662 -21.504 1.00 53.05 N ATOM 378 NH2 ARG A 22 -6.995 7.318 -22.731 1.00 42.23 N ATOM 0 H ARG A 22 -5.373 2.949 -18.404 1.00 54.43 H new ATOM 0 HA ARG A 22 -6.554 5.623 -18.723 1.00 33.21 H new ATOM 0 HB2 ARG A 22 -7.625 2.894 -17.929 1.00 72.34 H new ATOM 0 HB3 ARG A 22 -8.573 4.356 -17.751 1.00 72.34 H new ATOM 0 HG2 ARG A 22 -7.383 3.421 -20.388 1.00 73.05 H new ATOM 0 HG3 ARG A 22 -9.017 3.058 -19.866 1.00 73.05 H new ATOM 0 HD2 ARG A 22 -9.664 5.010 -20.782 1.00 45.23 H new ATOM 0 HD3 ARG A 22 -8.800 5.832 -19.498 1.00 45.23 H new ATOM 0 HE ARG A 22 -6.955 5.110 -21.588 1.00 33.13 H new ATOM 0 HH11 ARG A 22 -9.588 7.334 -20.823 1.00 53.05 H new ATOM 0 HH12 ARG A 22 -9.002 8.587 -21.922 1.00 53.05 H new ATOM 0 HH21 ARG A 22 -6.209 6.724 -22.995 1.00 42.23 H new ATOM 0 HH22 ARG A 22 -7.098 8.244 -23.147 1.00 42.23 H new ATOM 392 N LEU A 23 -5.312 4.507 -16.027 1.00 34.15 N ATOM 393 CA LEU A 23 -5.048 4.778 -14.618 1.00 5.22 C ATOM 394 C LEU A 23 -3.842 5.699 -14.458 1.00 20.11 C ATOM 395 O LEU A 23 -3.703 6.385 -13.445 1.00 41.20 O ATOM 396 CB LEU A 23 -4.808 3.470 -13.862 1.00 72.24 C ATOM 397 CG LEU A 23 -5.084 3.503 -12.359 1.00 23.13 C ATOM 398 CD1 LEU A 23 -5.585 2.150 -11.878 1.00 22.01 C ATOM 399 CD2 LEU A 23 -3.832 3.912 -11.596 1.00 60.00 C ATOM 0 H LEU A 23 -4.659 3.855 -16.461 1.00 34.15 H new ATOM 0 HA LEU A 23 -5.922 5.277 -14.200 1.00 5.22 H new ATOM 0 HB2 LEU A 23 -5.432 2.696 -14.309 1.00 72.24 H new ATOM 0 HB3 LEU A 23 -3.771 3.171 -14.014 1.00 72.24 H new ATOM 0 HG LEU A 23 -5.861 4.244 -12.168 1.00 23.13 H new ATOM 0 HD11 LEU A 23 -5.776 2.193 -10.806 1.00 22.01 H new ATOM 0 HD12 LEU A 23 -6.507 1.897 -12.401 1.00 22.01 H new ATOM 0 HD13 LEU A 23 -4.831 1.389 -12.082 1.00 22.01 H new ATOM 0 HD21 LEU A 23 -4.047 3.930 -10.528 1.00 60.00 H new ATOM 0 HD22 LEU A 23 -3.035 3.195 -11.794 1.00 60.00 H new ATOM 0 HD23 LEU A 23 -3.516 4.904 -11.920 1.00 60.00 H new ATOM 411 N ILE A 24 -2.975 5.710 -15.465 1.00 23.24 N ATOM 412 CA ILE A 24 -1.783 6.549 -15.437 1.00 32.24 C ATOM 413 C ILE A 24 -2.034 7.883 -16.131 1.00 10.23 C ATOM 414 O ILE A 24 -1.296 8.847 -15.928 1.00 13.10 O ATOM 415 CB ILE A 24 -0.587 5.850 -16.109 1.00 42.12 C ATOM 416 CG1 ILE A 24 -0.289 4.520 -15.415 1.00 22.34 C ATOM 417 CG2 ILE A 24 0.637 6.753 -16.083 1.00 42.30 C ATOM 418 CD1 ILE A 24 0.038 3.397 -16.374 1.00 60.02 C ATOM 0 H ILE A 24 -3.076 5.148 -16.310 1.00 23.24 H new ATOM 0 HA ILE A 24 -1.546 6.727 -14.388 1.00 32.24 H new ATOM 0 HB ILE A 24 -0.842 5.646 -17.149 1.00 42.12 H new ATOM 0 HG12 ILE A 24 0.548 4.657 -14.730 1.00 22.34 H new ATOM 0 HG13 ILE A 24 -1.151 4.233 -14.813 1.00 22.34 H new ATOM 0 HG21 ILE A 24 1.474 6.245 -16.562 1.00 42.30 H new ATOM 0 HG22 ILE A 24 0.419 7.677 -16.619 1.00 42.30 H new ATOM 0 HG23 ILE A 24 0.896 6.985 -15.050 1.00 42.30 H new ATOM 0 HD11 ILE A 24 0.238 2.485 -15.812 1.00 60.02 H new ATOM 0 HD12 ILE A 24 -0.806 3.233 -17.043 1.00 60.02 H new ATOM 0 HD13 ILE A 24 0.918 3.663 -16.959 1.00 60.02 H new ATOM 430 N GLN A 25 -3.081 7.931 -16.948 1.00 42.13 N ATOM 431 CA GLN A 25 -3.430 9.148 -17.671 1.00 45.34 C ATOM 432 C GLN A 25 -4.614 9.851 -17.016 1.00 23.24 C ATOM 433 O GLN A 25 -4.898 11.013 -17.306 1.00 71.13 O ATOM 434 CB GLN A 25 -3.758 8.824 -19.130 1.00 23.01 C ATOM 435 CG GLN A 25 -3.721 10.037 -20.046 1.00 22.51 C ATOM 436 CD GLN A 25 -3.138 9.720 -21.409 1.00 52.53 C ATOM 437 OE1 GLN A 25 -3.863 9.369 -22.341 1.00 11.03 O ATOM 438 NE2 GLN A 25 -1.822 9.844 -21.534 1.00 40.11 N ATOM 0 H GLN A 25 -3.702 7.142 -17.126 1.00 42.13 H new ATOM 0 HA GLN A 25 -2.571 9.818 -17.639 1.00 45.34 H new ATOM 0 HB2 GLN A 25 -3.050 8.081 -19.496 1.00 23.01 H new ATOM 0 HB3 GLN A 25 -4.749 8.372 -19.179 1.00 23.01 H new ATOM 0 HG2 GLN A 25 -4.732 10.426 -20.169 1.00 22.51 H new ATOM 0 HG3 GLN A 25 -3.131 10.824 -19.577 1.00 22.51 H new ATOM 0 HE21 GLN A 25 -1.259 10.138 -20.736 1.00 40.11 H new ATOM 0 HE22 GLN A 25 -1.374 9.646 -22.428 1.00 40.11 H new ATOM 447 N PHE A 26 -5.301 9.138 -16.130 1.00 15.14 N ATOM 448 CA PHE A 26 -6.456 9.693 -15.433 1.00 74.21 C ATOM 449 C PHE A 26 -6.057 10.908 -14.601 1.00 35.13 C ATOM 450 O PHE A 26 -6.792 11.893 -14.529 1.00 34.23 O ATOM 451 CB PHE A 26 -7.094 8.632 -14.534 1.00 75.20 C ATOM 452 CG PHE A 26 -8.122 9.186 -13.589 1.00 1.11 C ATOM 453 CD1 PHE A 26 -9.081 10.081 -14.035 1.00 33.22 C ATOM 454 CD2 PHE A 26 -8.129 8.812 -12.255 1.00 5.11 C ATOM 455 CE1 PHE A 26 -10.027 10.593 -13.167 1.00 32.10 C ATOM 456 CE2 PHE A 26 -9.072 9.321 -11.382 1.00 73.44 C ATOM 457 CZ PHE A 26 -10.024 10.211 -11.839 1.00 44.45 C ATOM 0 H PHE A 26 -5.078 8.175 -15.877 1.00 15.14 H new ATOM 0 HA PHE A 26 -7.183 10.010 -16.181 1.00 74.21 H new ATOM 0 HB2 PHE A 26 -7.560 7.870 -15.159 1.00 75.20 H new ATOM 0 HB3 PHE A 26 -6.312 8.137 -13.958 1.00 75.20 H new ATOM 0 HD1 PHE A 26 -9.089 10.382 -15.072 1.00 33.22 H new ATOM 0 HD2 PHE A 26 -7.389 8.114 -11.893 1.00 5.11 H new ATOM 0 HE1 PHE A 26 -10.768 11.291 -13.527 1.00 32.10 H new ATOM 0 HE2 PHE A 26 -9.064 9.023 -10.344 1.00 73.44 H new ATOM 0 HZ PHE A 26 -10.764 10.608 -11.160 1.00 44.45 H new