USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 252 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 SER OG : rot 110:sc=0.000282 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 11 SER OG : rot 88:sc= -0.165 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 3.830 0.684 -1.812 1.00 61.35 N ATOM 2 CA PRO A 1 2.586 0.205 -2.421 1.00 74.51 C ATOM 3 C PRO A 1 2.805 -1.021 -3.302 1.00 3.05 C ATOM 4 O PRO A 1 3.592 -0.985 -4.248 1.00 31.12 O ATOM 5 CB PRO A 1 2.123 1.394 -3.266 1.00 40.02 C ATOM 6 CG PRO A 1 3.370 2.149 -3.572 1.00 43.12 C ATOM 7 CD PRO A 1 4.265 1.972 -2.377 1.00 2.42 C ATOM 0 H2 PRO A 1 4.564 -0.011 -1.949 1.00 61.35 H new ATOM 0 H3 PRO A 1 3.698 0.783 -0.805 1.00 61.35 H new ATOM 0 HA PRO A 1 1.861 -0.110 -1.671 1.00 74.51 H new ATOM 0 HB2 PRO A 1 1.627 1.062 -4.178 1.00 40.02 H new ATOM 0 HB3 PRO A 1 1.409 2.012 -2.722 1.00 40.02 H new ATOM 0 HG2 PRO A 1 3.845 1.767 -4.476 1.00 43.12 H new ATOM 0 HG3 PRO A 1 3.155 3.203 -3.746 1.00 43.12 H new ATOM 0 HD2 PRO A 1 5.317 1.951 -2.662 1.00 2.42 H new ATOM 0 HD3 PRO A 1 4.145 2.785 -1.661 1.00 2.42 H new ATOM 15 N VAL A 2 2.105 -2.105 -2.984 1.00 73.23 N ATOM 16 CA VAL A 2 2.222 -3.342 -3.748 1.00 1.23 C ATOM 17 C VAL A 2 0.889 -3.725 -4.381 1.00 24.30 C ATOM 18 O VAL A 2 0.804 -4.696 -5.133 1.00 72.15 O ATOM 19 CB VAL A 2 2.711 -4.504 -2.862 1.00 54.35 C ATOM 20 CG1 VAL A 2 3.103 -5.699 -3.718 1.00 13.31 C ATOM 21 CG2 VAL A 2 3.875 -4.056 -1.991 1.00 73.33 C ATOM 0 H VAL A 2 1.451 -2.152 -2.203 1.00 73.23 H new ATOM 0 HA VAL A 2 2.955 -3.161 -4.534 1.00 1.23 H new ATOM 0 HB VAL A 2 1.894 -4.809 -2.208 1.00 54.35 H new ATOM 0 HG11 VAL A 2 3.446 -6.510 -3.075 1.00 13.31 H new ATOM 0 HG12 VAL A 2 2.240 -6.033 -4.294 1.00 13.31 H new ATOM 0 HG13 VAL A 2 3.905 -5.412 -4.399 1.00 13.31 H new ATOM 0 HG21 VAL A 2 4.208 -4.889 -1.372 1.00 73.33 H new ATOM 0 HG22 VAL A 2 4.697 -3.724 -2.625 1.00 73.33 H new ATOM 0 HG23 VAL A 2 3.555 -3.233 -1.351 1.00 73.33 H new ATOM 31 N PHE A 3 -0.149 -2.956 -4.072 1.00 34.43 N ATOM 32 CA PHE A 3 -1.480 -3.216 -4.610 1.00 44.43 C ATOM 33 C PHE A 3 -1.717 -2.410 -5.884 1.00 61.24 C ATOM 34 O PHE A 3 -2.590 -2.740 -6.687 1.00 14.41 O ATOM 35 CB PHE A 3 -2.549 -2.874 -3.571 1.00 32.11 C ATOM 36 CG PHE A 3 -3.389 -4.052 -3.166 1.00 54.52 C ATOM 37 CD1 PHE A 3 -4.505 -4.410 -3.905 1.00 54.42 C ATOM 38 CD2 PHE A 3 -3.063 -4.801 -2.047 1.00 41.53 C ATOM 39 CE1 PHE A 3 -5.281 -5.492 -3.534 1.00 64.15 C ATOM 40 CE2 PHE A 3 -3.834 -5.884 -1.672 1.00 32.42 C ATOM 41 CZ PHE A 3 -4.944 -6.231 -2.417 1.00 61.12 C ATOM 0 H PHE A 3 -0.095 -2.148 -3.452 1.00 34.43 H new ATOM 0 HA PHE A 3 -1.546 -4.276 -4.853 1.00 44.43 H new ATOM 0 HB2 PHE A 3 -2.065 -2.461 -2.686 1.00 32.11 H new ATOM 0 HB3 PHE A 3 -3.198 -2.095 -3.972 1.00 32.11 H new ATOM 0 HD1 PHE A 3 -4.772 -3.837 -4.781 1.00 54.42 H new ATOM 0 HD2 PHE A 3 -2.196 -4.535 -1.461 1.00 41.53 H new ATOM 0 HE1 PHE A 3 -6.150 -5.759 -4.117 1.00 64.15 H new ATOM 0 HE2 PHE A 3 -3.569 -6.459 -0.797 1.00 32.42 H new ATOM 0 HZ PHE A 3 -5.547 -7.078 -2.127 1.00 61.12 H new ATOM 51 N VAL A 4 -0.933 -1.352 -6.063 1.00 1.31 N ATOM 52 CA VAL A 4 -1.056 -0.499 -7.239 1.00 13.52 C ATOM 53 C VAL A 4 -0.035 -0.880 -8.304 1.00 44.01 C ATOM 54 O VAL A 4 -0.330 -0.856 -9.499 1.00 30.21 O ATOM 55 CB VAL A 4 -0.873 0.987 -6.876 1.00 51.20 C ATOM 56 CG1 VAL A 4 -1.196 1.872 -8.070 1.00 42.32 C ATOM 57 CG2 VAL A 4 -1.739 1.354 -5.680 1.00 72.05 C ATOM 0 H VAL A 4 -0.205 -1.065 -5.408 1.00 1.31 H new ATOM 0 HA VAL A 4 -2.061 -0.648 -7.634 1.00 13.52 H new ATOM 0 HB VAL A 4 0.170 1.151 -6.604 1.00 51.20 H new ATOM 0 HG11 VAL A 4 -1.061 2.918 -7.795 1.00 42.32 H new ATOM 0 HG12 VAL A 4 -0.529 1.625 -8.896 1.00 42.32 H new ATOM 0 HG13 VAL A 4 -2.229 1.708 -8.376 1.00 42.32 H new ATOM 0 HG21 VAL A 4 -1.597 2.407 -5.438 1.00 72.05 H new ATOM 0 HG22 VAL A 4 -2.787 1.175 -5.921 1.00 72.05 H new ATOM 0 HG23 VAL A 4 -1.454 0.743 -4.823 1.00 72.05 H new ATOM 67 N SER A 5 1.169 -1.232 -7.863 1.00 72.20 N ATOM 68 CA SER A 5 2.236 -1.616 -8.779 1.00 65.00 C ATOM 69 C SER A 5 1.894 -2.917 -9.498 1.00 33.30 C ATOM 70 O SER A 5 2.310 -3.140 -10.635 1.00 73.11 O ATOM 71 CB SER A 5 3.556 -1.771 -8.021 1.00 23.20 C ATOM 72 OG SER A 5 4.019 -0.521 -7.542 1.00 2.43 O ATOM 0 H SER A 5 1.429 -1.259 -6.877 1.00 72.20 H new ATOM 0 HA SER A 5 2.343 -0.827 -9.524 1.00 65.00 H new ATOM 0 HB2 SER A 5 3.420 -2.457 -7.185 1.00 23.20 H new ATOM 0 HB3 SER A 5 4.306 -2.213 -8.677 1.00 23.20 H new ATOM 0 HG SER A 5 3.938 -0.495 -6.566 1.00 2.43 H new ATOM 78 N VAL A 6 1.132 -3.774 -8.826 1.00 31.52 N ATOM 79 CA VAL A 6 0.731 -5.054 -9.399 1.00 43.34 C ATOM 80 C VAL A 6 -0.473 -4.890 -10.319 1.00 73.44 C ATOM 81 O VAL A 6 -0.713 -5.719 -11.198 1.00 53.42 O ATOM 82 CB VAL A 6 0.390 -6.079 -8.302 1.00 13.35 C ATOM 83 CG1 VAL A 6 -0.085 -7.385 -8.919 1.00 65.15 C ATOM 84 CG2 VAL A 6 1.591 -6.312 -7.398 1.00 45.24 C ATOM 0 H VAL A 6 0.780 -3.605 -7.884 1.00 31.52 H new ATOM 0 HA VAL A 6 1.579 -5.422 -9.977 1.00 43.34 H new ATOM 0 HB VAL A 6 -0.421 -5.677 -7.694 1.00 13.35 H new ATOM 0 HG11 VAL A 6 -0.321 -8.097 -8.128 1.00 65.15 H new ATOM 0 HG12 VAL A 6 -0.976 -7.201 -9.519 1.00 65.15 H new ATOM 0 HG13 VAL A 6 0.701 -7.795 -9.553 1.00 65.15 H new ATOM 0 HG21 VAL A 6 1.332 -7.039 -6.629 1.00 45.24 H new ATOM 0 HG22 VAL A 6 2.424 -6.692 -7.990 1.00 45.24 H new ATOM 0 HG23 VAL A 6 1.879 -5.372 -6.927 1.00 45.24 H new ATOM 94 N TYR A 7 -1.228 -3.817 -10.112 1.00 21.13 N ATOM 95 CA TYR A 7 -2.410 -3.545 -10.921 1.00 63.54 C ATOM 96 C TYR A 7 -2.064 -2.647 -12.105 1.00 74.22 C ATOM 97 O TYR A 7 -2.748 -2.660 -13.130 1.00 1.12 O ATOM 98 CB TYR A 7 -3.498 -2.889 -10.069 1.00 64.54 C ATOM 99 CG TYR A 7 -4.638 -3.820 -9.722 1.00 41.31 C ATOM 100 CD1 TYR A 7 -4.454 -4.876 -8.838 1.00 41.11 C ATOM 101 CD2 TYR A 7 -5.899 -3.643 -10.278 1.00 63.33 C ATOM 102 CE1 TYR A 7 -5.493 -5.729 -8.518 1.00 45.22 C ATOM 103 CE2 TYR A 7 -6.943 -4.490 -9.963 1.00 74.31 C ATOM 104 CZ TYR A 7 -6.735 -5.532 -9.083 1.00 14.41 C ATOM 105 OH TYR A 7 -7.773 -6.378 -8.767 1.00 71.44 O ATOM 0 H TYR A 7 -1.042 -3.121 -9.390 1.00 21.13 H new ATOM 0 HA TYR A 7 -2.783 -4.495 -11.305 1.00 63.54 H new ATOM 0 HB2 TYR A 7 -3.051 -2.516 -9.147 1.00 64.54 H new ATOM 0 HB3 TYR A 7 -3.895 -2.025 -10.603 1.00 64.54 H new ATOM 0 HD1 TYR A 7 -3.482 -5.033 -8.393 1.00 41.11 H new ATOM 0 HD2 TYR A 7 -6.065 -2.829 -10.968 1.00 63.33 H new ATOM 0 HE1 TYR A 7 -5.333 -6.545 -7.829 1.00 45.22 H new ATOM 0 HE2 TYR A 7 -7.917 -4.338 -10.403 1.00 74.31 H new ATOM 0 HH TYR A 7 -8.580 -6.100 -9.249 1.00 71.44 H new ATOM 115 N LEU A 8 -0.998 -1.868 -11.957 1.00 35.40 N ATOM 116 CA LEU A 8 -0.560 -0.963 -13.013 1.00 43.13 C ATOM 117 C LEU A 8 0.499 -1.623 -13.891 1.00 54.14 C ATOM 118 O LEU A 8 0.889 -1.080 -14.924 1.00 75.33 O ATOM 119 CB LEU A 8 -0.004 0.327 -12.408 1.00 11.40 C ATOM 120 CG LEU A 8 -1.011 1.459 -12.199 1.00 74.31 C ATOM 121 CD1 LEU A 8 -1.442 2.043 -13.535 1.00 51.34 C ATOM 122 CD2 LEU A 8 -2.219 0.960 -11.419 1.00 10.42 C ATOM 0 H LEU A 8 -0.421 -1.845 -11.116 1.00 35.40 H new ATOM 0 HA LEU A 8 -1.423 -0.724 -13.634 1.00 43.13 H new ATOM 0 HB2 LEU A 8 0.448 0.088 -11.446 1.00 11.40 H new ATOM 0 HB3 LEU A 8 0.795 0.693 -13.053 1.00 11.40 H new ATOM 0 HG LEU A 8 -0.529 2.247 -11.620 1.00 74.31 H new ATOM 0 HD11 LEU A 8 -2.158 2.847 -13.366 1.00 51.34 H new ATOM 0 HD12 LEU A 8 -0.571 2.437 -14.058 1.00 51.34 H new ATOM 0 HD13 LEU A 8 -1.906 1.264 -14.140 1.00 51.34 H new ATOM 0 HD21 LEU A 8 -2.925 1.778 -11.279 1.00 10.42 H new ATOM 0 HD22 LEU A 8 -2.702 0.154 -11.972 1.00 10.42 H new ATOM 0 HD23 LEU A 8 -1.896 0.589 -10.446 1.00 10.42 H new ATOM 134 N ASN A 9 0.958 -2.798 -13.474 1.00 33.22 N ATOM 135 CA ASN A 9 1.970 -3.534 -14.223 1.00 52.43 C ATOM 136 C ASN A 9 1.333 -4.645 -15.051 1.00 73.34 C ATOM 137 O ASN A 9 1.687 -4.849 -16.213 1.00 22.34 O ATOM 138 CB ASN A 9 3.011 -4.125 -13.270 1.00 52.35 C ATOM 139 CG ASN A 9 3.864 -5.188 -13.934 1.00 60.41 C ATOM 140 OD1 ASN A 9 4.402 -4.979 -15.021 1.00 61.24 O ATOM 141 ND2 ASN A 9 3.991 -6.337 -13.281 1.00 21.44 N ATOM 0 H ASN A 9 0.645 -3.261 -12.621 1.00 33.22 H new ATOM 0 HA ASN A 9 2.463 -2.837 -14.901 1.00 52.43 H new ATOM 0 HB2 ASN A 9 3.654 -3.327 -12.898 1.00 52.35 H new ATOM 0 HB3 ASN A 9 2.505 -4.556 -12.406 1.00 52.35 H new ATOM 0 HD21 ASN A 9 4.553 -7.090 -13.678 1.00 21.44 H new ATOM 0 HD22 ASN A 9 3.527 -6.467 -12.382 1.00 21.44 H new ATOM 148 N ARG A 10 0.390 -5.361 -14.446 1.00 43.41 N ATOM 149 CA ARG A 10 -0.296 -6.452 -15.127 1.00 11.11 C ATOM 150 C ARG A 10 -1.350 -5.914 -16.090 1.00 73.22 C ATOM 151 O ARG A 10 -1.881 -6.652 -16.921 1.00 22.15 O ATOM 152 CB ARG A 10 -0.951 -7.386 -14.107 1.00 45.04 C ATOM 153 CG ARG A 10 -0.849 -8.857 -14.476 1.00 72.02 C ATOM 154 CD ARG A 10 -2.163 -9.584 -14.235 1.00 52.42 C ATOM 155 NE ARG A 10 -2.408 -9.814 -12.814 1.00 73.52 N ATOM 156 CZ ARG A 10 -3.432 -10.524 -12.351 1.00 5.43 C ATOM 157 NH1 ARG A 10 -4.300 -11.068 -13.192 1.00 22.44 N ATOM 158 NH2 ARG A 10 -3.587 -10.689 -11.043 1.00 74.34 N ATOM 0 H ARG A 10 0.084 -5.205 -13.486 1.00 43.41 H new ATOM 0 HA ARG A 10 0.443 -7.012 -15.700 1.00 11.11 H new ATOM 0 HB2 ARG A 10 -0.486 -7.231 -13.134 1.00 45.04 H new ATOM 0 HB3 ARG A 10 -2.002 -7.118 -14.004 1.00 45.04 H new ATOM 0 HG2 ARG A 10 -0.567 -8.952 -15.525 1.00 72.02 H new ATOM 0 HG3 ARG A 10 -0.059 -9.326 -13.890 1.00 72.02 H new ATOM 0 HD2 ARG A 10 -2.982 -9.000 -14.654 1.00 52.42 H new ATOM 0 HD3 ARG A 10 -2.151 -10.539 -14.760 1.00 52.42 H new ATOM 0 HE ARG A 10 -1.758 -9.408 -12.140 1.00 73.52 H new ATOM 0 HH11 ARG A 10 -4.183 -10.942 -14.197 1.00 22.44 H new ATOM 0 HH12 ARG A 10 -5.085 -11.612 -12.834 1.00 22.44 H new ATOM 0 HH21 ARG A 10 -2.921 -10.271 -10.394 1.00 74.34 H new ATOM 0 HH22 ARG A 10 -4.373 -11.234 -10.687 1.00 74.34 H new ATOM 172 N SER A 11 -1.649 -4.624 -15.973 1.00 31.44 N ATOM 173 CA SER A 11 -2.643 -3.989 -16.830 1.00 1.33 C ATOM 174 C SER A 11 -2.075 -3.733 -18.222 1.00 50.25 C ATOM 175 O SER A 11 -2.804 -3.748 -19.214 1.00 71.42 O ATOM 176 CB SER A 11 -3.115 -2.672 -16.209 1.00 72.44 C ATOM 177 OG SER A 11 -4.169 -2.892 -15.288 1.00 72.10 O ATOM 0 H SER A 11 -1.217 -3.998 -15.293 1.00 31.44 H new ATOM 0 HA SER A 11 -3.493 -4.665 -16.922 1.00 1.33 H new ATOM 0 HB2 SER A 11 -2.281 -2.185 -15.703 1.00 72.44 H new ATOM 0 HB3 SER A 11 -3.450 -1.995 -16.995 1.00 72.44 H new ATOM 0 HG SER A 11 -3.795 -3.082 -14.402 1.00 72.10 H new ATOM 183 N TRP A 12 -0.770 -3.497 -18.288 1.00 23.52 N ATOM 184 CA TRP A 12 -0.103 -3.238 -19.559 1.00 3.13 C ATOM 185 C TRP A 12 -0.436 -4.320 -20.580 1.00 35.04 C ATOM 186 O TRP A 12 -0.719 -4.025 -21.742 1.00 24.21 O ATOM 187 CB TRP A 12 1.411 -3.159 -19.357 1.00 24.31 C ATOM 188 CG TRP A 12 1.983 -1.809 -19.668 1.00 71.22 C ATOM 189 CD1 TRP A 12 2.761 -1.476 -20.740 1.00 54.31 C ATOM 190 CD2 TRP A 12 1.823 -0.613 -18.898 1.00 52.34 C ATOM 191 NE1 TRP A 12 3.094 -0.144 -20.683 1.00 53.20 N ATOM 192 CE2 TRP A 12 2.530 0.408 -19.563 1.00 40.23 C ATOM 193 CE3 TRP A 12 1.149 -0.304 -17.714 1.00 4.44 C ATOM 194 CZ2 TRP A 12 2.582 1.713 -19.081 1.00 3.15 C ATOM 195 CZ3 TRP A 12 1.203 0.992 -17.236 1.00 35.24 C ATOM 196 CH2 TRP A 12 1.914 1.987 -17.918 1.00 50.44 C ATOM 0 H TRP A 12 -0.152 -3.480 -17.476 1.00 23.52 H new ATOM 0 HA TRP A 12 -0.462 -2.282 -19.941 1.00 3.13 H new ATOM 0 HB2 TRP A 12 1.646 -3.416 -18.324 1.00 24.31 H new ATOM 0 HB3 TRP A 12 1.894 -3.904 -19.989 1.00 24.31 H new ATOM 0 HD1 TRP A 12 3.069 -2.159 -21.518 1.00 54.31 H new ATOM 0 HE1 TRP A 12 3.668 0.353 -21.364 1.00 53.20 H new ATOM 0 HE3 TRP A 12 0.596 -1.064 -17.182 1.00 4.44 H new ATOM 0 HZ2 TRP A 12 3.130 2.482 -19.606 1.00 3.15 H new ATOM 0 HZ3 TRP A 12 0.688 1.241 -16.320 1.00 35.24 H new ATOM 0 HH2 TRP A 12 1.936 2.990 -17.519 1.00 50.44 H new ATOM 207 N LEU A 13 -0.403 -5.573 -20.140 1.00 0.15 N ATOM 208 CA LEU A 13 -0.703 -6.700 -21.016 1.00 4.00 C ATOM 209 C LEU A 13 -2.033 -7.343 -20.640 1.00 35.40 C ATOM 210 O LEU A 13 -2.519 -8.238 -21.331 1.00 30.35 O ATOM 211 CB LEU A 13 0.418 -7.739 -20.944 1.00 74.21 C ATOM 212 CG LEU A 13 0.474 -8.579 -19.667 1.00 55.33 C ATOM 213 CD1 LEU A 13 0.066 -10.015 -19.955 1.00 32.32 C ATOM 214 CD2 LEU A 13 1.867 -8.530 -19.057 1.00 52.44 C ATOM 0 H LEU A 13 -0.171 -5.834 -19.182 1.00 0.15 H new ATOM 0 HA LEU A 13 -0.778 -6.325 -22.037 1.00 4.00 H new ATOM 0 HB2 LEU A 13 0.316 -8.413 -21.794 1.00 74.21 H new ATOM 0 HB3 LEU A 13 1.372 -7.224 -21.058 1.00 74.21 H new ATOM 0 HG LEU A 13 -0.230 -8.160 -18.948 1.00 55.33 H new ATOM 0 HD11 LEU A 13 0.112 -10.598 -19.035 1.00 32.32 H new ATOM 0 HD12 LEU A 13 -0.951 -10.033 -20.346 1.00 32.32 H new ATOM 0 HD13 LEU A 13 0.745 -10.445 -20.691 1.00 32.32 H new ATOM 0 HD21 LEU A 13 1.888 -9.133 -18.149 1.00 52.44 H new ATOM 0 HD22 LEU A 13 2.591 -8.923 -19.771 1.00 52.44 H new ATOM 0 HD23 LEU A 13 2.121 -7.499 -18.813 1.00 52.44 H new ATOM 226 N GLY A 14 -2.620 -6.879 -19.541 1.00 20.24 N ATOM 227 CA GLY A 14 -3.890 -7.419 -19.093 1.00 74.31 C ATOM 228 C GLY A 14 -5.069 -6.821 -19.836 1.00 4.25 C ATOM 229 O GLY A 14 -6.155 -7.401 -19.862 1.00 10.21 O ATOM 0 H GLY A 14 -2.238 -6.138 -18.953 1.00 20.24 H new ATOM 0 HA2 GLY A 14 -3.890 -8.501 -19.229 1.00 74.31 H new ATOM 0 HA3 GLY A 14 -4.005 -7.232 -18.025 1.00 74.31 H new ATOM 233 N LEU A 15 -4.856 -5.657 -20.439 1.00 41.23 N ATOM 234 CA LEU A 15 -5.910 -4.978 -21.185 1.00 0.31 C ATOM 235 C LEU A 15 -5.343 -4.281 -22.417 1.00 43.52 C ATOM 236 O LEU A 15 -5.847 -3.241 -22.841 1.00 42.44 O ATOM 237 CB LEU A 15 -6.620 -3.960 -20.290 1.00 42.25 C ATOM 238 CG LEU A 15 -8.081 -4.263 -19.958 1.00 11.25 C ATOM 239 CD1 LEU A 15 -8.888 -4.466 -21.231 1.00 24.53 C ATOM 240 CD2 LEU A 15 -8.181 -5.487 -19.059 1.00 63.24 C ATOM 0 H LEU A 15 -3.963 -5.164 -20.426 1.00 41.23 H new ATOM 0 HA LEU A 15 -6.629 -5.728 -21.514 1.00 0.31 H new ATOM 0 HB2 LEU A 15 -6.065 -3.878 -19.355 1.00 42.25 H new ATOM 0 HB3 LEU A 15 -6.573 -2.985 -20.775 1.00 42.25 H new ATOM 0 HG LEU A 15 -8.496 -3.409 -19.423 1.00 11.25 H new ATOM 0 HD11 LEU A 15 -9.925 -4.681 -20.974 1.00 24.53 H new ATOM 0 HD12 LEU A 15 -8.844 -3.562 -21.838 1.00 24.53 H new ATOM 0 HD13 LEU A 15 -8.474 -5.302 -21.795 1.00 24.53 H new ATOM 0 HD21 LEU A 15 -9.228 -5.688 -18.833 1.00 63.24 H new ATOM 0 HD22 LEU A 15 -7.748 -6.348 -19.568 1.00 63.24 H new ATOM 0 HD23 LEU A 15 -7.639 -5.303 -18.132 1.00 63.24 H new ATOM 252 N ARG A 16 -4.293 -4.861 -22.989 1.00 23.44 N ATOM 253 CA ARG A 16 -3.658 -4.296 -24.173 1.00 64.40 C ATOM 254 C ARG A 16 -3.348 -2.816 -23.970 1.00 61.11 C ATOM 255 O ARG A 16 -3.546 -2.000 -24.871 1.00 30.42 O ATOM 256 CB ARG A 16 -4.559 -4.477 -25.396 1.00 43.11 C ATOM 257 CG ARG A 16 -4.717 -5.926 -25.827 1.00 52.34 C ATOM 258 CD ARG A 16 -4.338 -6.117 -27.288 1.00 1.15 C ATOM 259 NE ARG A 16 -2.890 -6.137 -27.479 1.00 12.20 N ATOM 260 CZ ARG A 16 -2.125 -7.182 -27.186 1.00 65.15 C ATOM 261 NH1 ARG A 16 -2.666 -8.287 -26.692 1.00 42.11 N ATOM 262 NH2 ARG A 16 -0.814 -7.124 -27.389 1.00 14.32 N ATOM 0 H ARG A 16 -3.864 -5.723 -22.651 1.00 23.44 H new ATOM 0 HA ARG A 16 -2.720 -4.826 -24.340 1.00 64.40 H new ATOM 0 HB2 ARG A 16 -5.543 -4.063 -25.176 1.00 43.11 H new ATOM 0 HB3 ARG A 16 -4.149 -3.902 -26.227 1.00 43.11 H new ATOM 0 HG2 ARG A 16 -4.092 -6.563 -25.201 1.00 52.34 H new ATOM 0 HG3 ARG A 16 -5.749 -6.242 -25.673 1.00 52.34 H new ATOM 0 HD2 ARG A 16 -4.765 -7.051 -27.654 1.00 1.15 H new ATOM 0 HD3 ARG A 16 -4.771 -5.313 -27.883 1.00 1.15 H new ATOM 0 HE ARG A 16 -2.442 -5.303 -27.858 1.00 12.20 H new ATOM 0 HH11 ARG A 16 -3.673 -8.336 -26.536 1.00 42.11 H new ATOM 0 HH12 ARG A 16 -2.075 -9.088 -26.468 1.00 42.11 H new ATOM 0 HH21 ARG A 16 -0.394 -6.276 -27.770 1.00 14.32 H new ATOM 0 HH22 ARG A 16 -0.227 -7.927 -27.164 1.00 14.32 H new ATOM 276 N PHE A 17 -2.861 -2.476 -22.781 1.00 73.41 N ATOM 277 CA PHE A 17 -2.526 -1.094 -22.459 1.00 24.31 C ATOM 278 C PHE A 17 -3.781 -0.229 -22.399 1.00 33.43 C ATOM 279 O PHE A 17 -3.808 0.884 -22.925 1.00 1.15 O ATOM 280 CB PHE A 17 -1.552 -0.529 -23.495 1.00 54.23 C ATOM 281 CG PHE A 17 -0.552 -1.534 -23.990 1.00 75.42 C ATOM 282 CD1 PHE A 17 0.510 -1.926 -23.191 1.00 53.20 C ATOM 283 CD2 PHE A 17 -0.675 -2.089 -25.254 1.00 41.31 C ATOM 284 CE1 PHE A 17 1.431 -2.850 -23.644 1.00 65.44 C ATOM 285 CE2 PHE A 17 0.244 -3.014 -25.713 1.00 33.13 C ATOM 286 CZ PHE A 17 1.298 -3.396 -24.906 1.00 73.22 C ATOM 0 H PHE A 17 -2.690 -3.139 -22.025 1.00 73.41 H new ATOM 0 HA PHE A 17 -2.051 -1.081 -21.478 1.00 24.31 H new ATOM 0 HB2 PHE A 17 -2.119 -0.145 -24.343 1.00 54.23 H new ATOM 0 HB3 PHE A 17 -1.020 0.316 -23.058 1.00 54.23 H new ATOM 0 HD1 PHE A 17 0.619 -1.504 -22.203 1.00 53.20 H new ATOM 0 HD2 PHE A 17 -1.499 -1.795 -25.888 1.00 41.31 H new ATOM 0 HE1 PHE A 17 2.255 -3.146 -23.012 1.00 65.44 H new ATOM 0 HE2 PHE A 17 0.138 -3.437 -26.701 1.00 33.13 H new ATOM 0 HZ PHE A 17 2.017 -4.120 -25.261 1.00 73.22 H new ATOM 296 N LEU A 18 -4.820 -0.750 -21.755 1.00 12.32 N ATOM 297 CA LEU A 18 -6.080 -0.026 -21.625 1.00 74.53 C ATOM 298 C LEU A 18 -6.472 0.127 -20.159 1.00 73.42 C ATOM 299 O LEU A 18 -7.050 1.139 -19.763 1.00 52.03 O ATOM 300 CB LEU A 18 -7.189 -0.754 -22.388 1.00 52.41 C ATOM 301 CG LEU A 18 -8.386 0.100 -22.809 1.00 44.43 C ATOM 302 CD1 LEU A 18 -8.502 0.145 -24.325 1.00 13.01 C ATOM 303 CD2 LEU A 18 -9.668 -0.435 -22.189 1.00 61.33 C ATOM 0 H LEU A 18 -4.815 -1.670 -21.315 1.00 12.32 H new ATOM 0 HA LEU A 18 -5.945 0.968 -22.051 1.00 74.53 H new ATOM 0 HB2 LEU A 18 -6.754 -1.201 -23.282 1.00 52.41 H new ATOM 0 HB3 LEU A 18 -7.553 -1.573 -21.767 1.00 52.41 H new ATOM 0 HG LEU A 18 -8.229 1.116 -22.447 1.00 44.43 H new ATOM 0 HD11 LEU A 18 -9.359 0.757 -24.606 1.00 13.01 H new ATOM 0 HD12 LEU A 18 -7.594 0.576 -24.747 1.00 13.01 H new ATOM 0 HD13 LEU A 18 -8.636 -0.866 -24.710 1.00 13.01 H new ATOM 0 HD21 LEU A 18 -10.509 0.185 -22.500 1.00 61.33 H new ATOM 0 HD22 LEU A 18 -9.832 -1.461 -22.520 1.00 61.33 H new ATOM 0 HD23 LEU A 18 -9.583 -0.413 -21.103 1.00 61.33 H new ATOM 315 N ARG A 19 -6.152 -0.884 -19.358 1.00 30.02 N ATOM 316 CA ARG A 19 -6.470 -0.861 -17.935 1.00 63.21 C ATOM 317 C ARG A 19 -5.477 0.009 -17.170 1.00 41.22 C ATOM 318 O ARG A 19 -5.768 0.481 -16.071 1.00 63.43 O ATOM 319 CB ARG A 19 -6.463 -2.281 -17.366 1.00 62.44 C ATOM 320 CG ARG A 19 -6.942 -2.363 -15.926 1.00 63.12 C ATOM 321 CD ARG A 19 -7.072 -3.806 -15.464 1.00 13.24 C ATOM 322 NE ARG A 19 -8.097 -3.960 -14.434 1.00 42.12 N ATOM 323 CZ ARG A 19 -9.400 -3.965 -14.690 1.00 14.44 C ATOM 324 NH1 ARG A 19 -9.836 -3.825 -15.934 1.00 41.01 N ATOM 325 NH2 ARG A 19 -10.271 -4.110 -13.699 1.00 52.21 N ATOM 0 H ARG A 19 -5.673 -1.729 -19.670 1.00 30.02 H new ATOM 0 HA ARG A 19 -7.466 -0.435 -17.818 1.00 63.21 H new ATOM 0 HB2 ARG A 19 -7.096 -2.915 -17.987 1.00 62.44 H new ATOM 0 HB3 ARG A 19 -5.452 -2.683 -17.427 1.00 62.44 H new ATOM 0 HG2 ARG A 19 -6.243 -1.834 -15.278 1.00 63.12 H new ATOM 0 HG3 ARG A 19 -7.905 -1.862 -15.833 1.00 63.12 H new ATOM 0 HD2 ARG A 19 -7.317 -4.439 -16.317 1.00 13.24 H new ATOM 0 HD3 ARG A 19 -6.113 -4.150 -15.076 1.00 13.24 H new ATOM 0 HE ARG A 19 -7.795 -4.070 -13.466 1.00 42.12 H new ATOM 0 HH11 ARG A 19 -9.170 -3.713 -16.698 1.00 41.01 H new ATOM 0 HH12 ARG A 19 -10.838 -3.829 -16.127 1.00 41.01 H new ATOM 0 HH21 ARG A 19 -9.940 -4.218 -12.740 1.00 52.21 H new ATOM 0 HH22 ARG A 19 -11.272 -4.114 -13.896 1.00 52.21 H new ATOM 339 N ALA A 20 -4.304 0.217 -17.759 1.00 41.34 N ATOM 340 CA ALA A 20 -3.269 1.032 -17.135 1.00 30.34 C ATOM 341 C ALA A 20 -3.198 2.414 -17.774 1.00 43.21 C ATOM 342 O ALA A 20 -2.997 3.417 -17.088 1.00 43.30 O ATOM 343 CB ALA A 20 -1.920 0.334 -17.229 1.00 10.33 C ATOM 0 H ALA A 20 -4.047 -0.168 -18.668 1.00 41.34 H new ATOM 0 HA ALA A 20 -3.527 1.160 -16.084 1.00 30.34 H new ATOM 0 HB1 ALA A 20 -1.156 0.954 -16.759 1.00 10.33 H new ATOM 0 HB2 ALA A 20 -1.972 -0.628 -16.719 1.00 10.33 H new ATOM 0 HB3 ALA A 20 -1.665 0.175 -18.277 1.00 10.33 H new ATOM 349 N LEU A 21 -3.363 2.461 -19.091 1.00 62.34 N ATOM 350 CA LEU A 21 -3.316 3.721 -19.824 1.00 55.22 C ATOM 351 C LEU A 21 -4.391 4.681 -19.324 1.00 50.54 C ATOM 352 O LEU A 21 -4.308 5.890 -19.544 1.00 11.13 O ATOM 353 CB LEU A 21 -3.498 3.470 -21.322 1.00 63.12 C ATOM 354 CG LEU A 21 -3.029 4.590 -22.252 1.00 72.42 C ATOM 355 CD1 LEU A 21 -1.986 4.070 -23.230 1.00 14.43 C ATOM 356 CD2 LEU A 21 -4.210 5.192 -22.999 1.00 74.54 C ATOM 0 H LEU A 21 -3.531 1.641 -19.674 1.00 62.34 H new ATOM 0 HA LEU A 21 -2.340 4.176 -19.654 1.00 55.22 H new ATOM 0 HB2 LEU A 21 -2.962 2.558 -21.585 1.00 63.12 H new ATOM 0 HB3 LEU A 21 -4.555 3.285 -21.513 1.00 63.12 H new ATOM 0 HG LEU A 21 -2.571 5.372 -21.646 1.00 72.42 H new ATOM 0 HD11 LEU A 21 -1.664 4.881 -23.884 1.00 14.43 H new ATOM 0 HD12 LEU A 21 -1.128 3.687 -22.677 1.00 14.43 H new ATOM 0 HD13 LEU A 21 -2.418 3.269 -23.831 1.00 14.43 H new ATOM 0 HD21 LEU A 21 -3.858 5.987 -23.656 1.00 74.54 H new ATOM 0 HD22 LEU A 21 -4.697 4.419 -23.594 1.00 74.54 H new ATOM 0 HD23 LEU A 21 -4.923 5.602 -22.283 1.00 74.54 H new ATOM 368 N ARG A 22 -5.398 4.136 -18.650 1.00 62.41 N ATOM 369 CA ARG A 22 -6.488 4.944 -18.118 1.00 72.00 C ATOM 370 C ARG A 22 -6.212 5.345 -16.672 1.00 33.22 C ATOM 371 O ARG A 22 -6.913 6.184 -16.104 1.00 43.55 O ATOM 372 CB ARG A 22 -7.809 4.176 -18.203 1.00 2.44 C ATOM 373 CG ARG A 22 -8.526 4.342 -19.533 1.00 4.34 C ATOM 374 CD ARG A 22 -8.941 5.787 -19.765 1.00 71.51 C ATOM 375 NE ARG A 22 -7.982 6.504 -20.601 1.00 13.22 N ATOM 376 CZ ARG A 22 -8.247 7.663 -21.194 1.00 74.44 C ATOM 377 NH1 ARG A 22 -9.436 8.231 -21.045 1.00 4.54 N ATOM 378 NH2 ARG A 22 -7.323 8.255 -21.939 1.00 63.34 N ATOM 0 H ARG A 22 -5.482 3.137 -18.459 1.00 62.41 H new ATOM 0 HA ARG A 22 -6.563 5.850 -18.720 1.00 72.00 H new ATOM 0 HB2 ARG A 22 -7.615 3.117 -18.034 1.00 2.44 H new ATOM 0 HB3 ARG A 22 -8.467 4.511 -17.401 1.00 2.44 H new ATOM 0 HG2 ARG A 22 -7.874 4.015 -20.343 1.00 4.34 H new ATOM 0 HG3 ARG A 22 -9.407 3.701 -19.555 1.00 4.34 H new ATOM 0 HD2 ARG A 22 -9.923 5.811 -20.238 1.00 71.51 H new ATOM 0 HD3 ARG A 22 -9.037 6.295 -18.806 1.00 71.51 H new ATOM 0 HE ARG A 22 -7.059 6.093 -20.737 1.00 13.22 H new ATOM 0 HH11 ARG A 22 -10.150 7.778 -20.474 1.00 4.54 H new ATOM 0 HH12 ARG A 22 -9.637 9.121 -21.501 1.00 4.54 H new ATOM 0 HH21 ARG A 22 -6.408 7.820 -22.057 1.00 63.34 H new ATOM 0 HH22 ARG A 22 -7.528 9.145 -22.394 1.00 63.34 H new ATOM 392 N LEU A 23 -5.188 4.739 -16.081 1.00 15.14 N ATOM 393 CA LEU A 23 -4.820 5.032 -14.700 1.00 4.11 C ATOM 394 C LEU A 23 -3.565 5.898 -14.643 1.00 54.35 C ATOM 395 O LEU A 23 -3.324 6.594 -13.657 1.00 2.13 O ATOM 396 CB LEU A 23 -4.591 3.733 -13.926 1.00 31.24 C ATOM 397 CG LEU A 23 -5.115 3.706 -12.489 1.00 41.43 C ATOM 398 CD1 LEU A 23 -5.472 2.287 -12.077 1.00 75.25 C ATOM 399 CD2 LEU A 23 -4.087 4.297 -11.536 1.00 3.42 C ATOM 0 H LEU A 23 -4.598 4.042 -16.536 1.00 15.14 H new ATOM 0 HA LEU A 23 -5.641 5.582 -14.240 1.00 4.11 H new ATOM 0 HB2 LEU A 23 -5.059 2.918 -14.478 1.00 31.24 H new ATOM 0 HB3 LEU A 23 -3.520 3.530 -13.905 1.00 31.24 H new ATOM 0 HG LEU A 23 -6.018 4.314 -12.441 1.00 41.43 H new ATOM 0 HD11 LEU A 23 -5.843 2.288 -11.052 1.00 75.25 H new ATOM 0 HD12 LEU A 23 -6.244 1.898 -12.742 1.00 75.25 H new ATOM 0 HD13 LEU A 23 -4.586 1.656 -12.142 1.00 75.25 H new ATOM 0 HD21 LEU A 23 -4.476 4.270 -10.518 1.00 3.42 H new ATOM 0 HD22 LEU A 23 -3.166 3.716 -11.588 1.00 3.42 H new ATOM 0 HD23 LEU A 23 -3.881 5.329 -11.818 1.00 3.42 H new ATOM 411 N ILE A 24 -2.772 5.852 -15.709 1.00 14.24 N ATOM 412 CA ILE A 24 -1.545 6.635 -15.781 1.00 52.41 C ATOM 413 C ILE A 24 -1.787 7.973 -16.472 1.00 42.12 C ATOM 414 O ILE A 24 -0.991 8.903 -16.341 1.00 61.51 O ATOM 415 CB ILE A 24 -0.436 5.875 -16.532 1.00 1.40 C ATOM 416 CG1 ILE A 24 -0.200 4.507 -15.889 1.00 3.32 C ATOM 417 CG2 ILE A 24 0.849 6.690 -16.544 1.00 60.14 C ATOM 418 CD1 ILE A 24 0.323 4.588 -14.472 1.00 1.03 C ATOM 0 H ILE A 24 -2.958 5.281 -16.534 1.00 14.24 H new ATOM 0 HA ILE A 24 -1.222 6.812 -14.755 1.00 52.41 H new ATOM 0 HB ILE A 24 -0.755 5.720 -17.563 1.00 1.40 H new ATOM 0 HG12 ILE A 24 -1.135 3.947 -15.891 1.00 3.32 H new ATOM 0 HG13 ILE A 24 0.509 3.946 -16.498 1.00 3.32 H new ATOM 0 HG21 ILE A 24 1.624 6.140 -17.078 1.00 60.14 H new ATOM 0 HG22 ILE A 24 0.671 7.643 -17.043 1.00 60.14 H new ATOM 0 HG23 ILE A 24 1.174 6.872 -15.520 1.00 60.14 H new ATOM 0 HD11 ILE A 24 0.467 3.581 -14.079 1.00 1.03 H new ATOM 0 HD12 ILE A 24 1.274 5.120 -14.465 1.00 1.03 H new ATOM 0 HD13 ILE A 24 -0.395 5.121 -13.849 1.00 1.03 H new ATOM 430 N GLN A 25 -2.891 8.063 -17.207 1.00 30.35 N ATOM 431 CA GLN A 25 -3.238 9.288 -17.917 1.00 62.43 C ATOM 432 C GLN A 25 -4.344 10.044 -17.190 1.00 55.31 C ATOM 433 O GLN A 25 -4.602 11.214 -17.475 1.00 44.11 O ATOM 434 CB GLN A 25 -3.678 8.966 -19.347 1.00 21.25 C ATOM 435 CG GLN A 25 -3.497 10.124 -20.314 1.00 42.03 C ATOM 436 CD GLN A 25 -2.253 9.981 -21.170 1.00 34.04 C ATOM 437 OE1 GLN A 25 -2.319 9.515 -22.307 1.00 61.34 O ATOM 438 NE2 GLN A 25 -1.111 10.383 -20.625 1.00 63.54 N ATOM 0 H GLN A 25 -3.560 7.302 -17.326 1.00 30.35 H new ATOM 0 HA GLN A 25 -2.352 9.922 -17.951 1.00 62.43 H new ATOM 0 HB2 GLN A 25 -3.110 8.109 -19.709 1.00 21.25 H new ATOM 0 HB3 GLN A 25 -4.727 8.672 -19.338 1.00 21.25 H new ATOM 0 HG2 GLN A 25 -4.372 10.193 -20.960 1.00 42.03 H new ATOM 0 HG3 GLN A 25 -3.442 11.056 -19.752 1.00 42.03 H new ATOM 0 HE21 GLN A 25 -1.104 10.763 -19.679 1.00 63.54 H new ATOM 0 HE22 GLN A 25 -0.241 10.312 -21.153 1.00 63.54 H new ATOM 447 N PHE A 26 -4.997 9.369 -16.250 1.00 20.11 N ATOM 448 CA PHE A 26 -6.077 9.977 -15.482 1.00 55.13 C ATOM 449 C PHE A 26 -5.570 11.174 -14.684 1.00 13.33 C ATOM 450 O PHE A 26 -6.275 12.170 -14.523 1.00 12.52 O ATOM 451 CB PHE A 26 -6.703 8.948 -14.538 1.00 50.14 C ATOM 452 CG PHE A 26 -7.634 9.552 -13.526 1.00 21.51 C ATOM 453 CD1 PHE A 26 -8.573 10.497 -13.905 1.00 43.32 C ATOM 454 CD2 PHE A 26 -7.570 9.173 -12.194 1.00 42.34 C ATOM 455 CE1 PHE A 26 -9.431 11.054 -12.976 1.00 51.30 C ATOM 456 CE2 PHE A 26 -8.426 9.726 -11.261 1.00 2.41 C ATOM 457 CZ PHE A 26 -9.357 10.669 -11.652 1.00 23.01 C ATOM 0 H PHE A 26 -4.797 8.400 -16.002 1.00 20.11 H new ATOM 0 HA PHE A 26 -6.836 10.325 -16.183 1.00 55.13 H new ATOM 0 HB2 PHE A 26 -7.248 8.211 -15.127 1.00 50.14 H new ATOM 0 HB3 PHE A 26 -5.908 8.415 -14.016 1.00 50.14 H new ATOM 0 HD1 PHE A 26 -8.635 10.802 -14.939 1.00 43.32 H new ATOM 0 HD2 PHE A 26 -6.843 8.438 -11.882 1.00 42.34 H new ATOM 0 HE1 PHE A 26 -10.159 11.790 -13.285 1.00 51.30 H new ATOM 0 HE2 PHE A 26 -8.367 9.421 -10.227 1.00 2.41 H new ATOM 0 HZ PHE A 26 -10.025 11.104 -10.924 1.00 23.01 H new ATOM 467 N SER A 27 -4.343 11.068 -14.185 1.00 43.20 N ATOM 468 CA SER A 27 -3.742 12.139 -13.399 1.00 43.52 C ATOM 469 C SER A 27 -2.752 12.940 -14.240 1.00 10.41 C ATOM 470 O SER A 27 -2.656 14.160 -14.109 1.00 43.10 O ATOM 471 CB SER A 27 -3.036 11.564 -12.170 1.00 5.41 C ATOM 472 OG SER A 27 -3.939 11.410 -11.089 1.00 24.22 O ATOM 0 H SER A 27 -3.745 10.251 -14.311 1.00 43.20 H new ATOM 0 HA SER A 27 -4.539 12.807 -13.072 1.00 43.52 H new ATOM 0 HB2 SER A 27 -2.594 10.599 -12.419 1.00 5.41 H new ATOM 0 HB3 SER A 27 -2.219 12.222 -11.875 1.00 5.41 H new ATOM 0 HG SER A 27 -3.464 11.039 -10.316 1.00 24.22 H new ATOM 478 N GLU A 28 -2.019 12.244 -15.103 1.00 2.11 N ATOM 479 CA GLU A 28 -1.036 12.890 -15.965 1.00 3.14 C ATOM 480 C GLU A 28 0.028 13.605 -15.136 1.00 20.40 C ATOM 481 O GLU A 28 1.225 13.447 -15.376 1.00 14.32 O ATOM 482 CB GLU A 28 -1.722 13.886 -16.902 1.00 12.15 C ATOM 483 CG GLU A 28 -1.279 13.764 -18.350 1.00 1.43 C ATOM 484 CD GLU A 28 -1.176 15.109 -19.043 1.00 62.13 C ATOM 485 OE1 GLU A 28 -2.229 15.737 -19.281 1.00 64.33 O ATOM 486 OE2 GLU A 28 -0.041 15.533 -19.348 1.00 13.32 O ATOM 0 H GLU A 28 -2.087 11.233 -15.224 1.00 2.11 H new ATOM 0 HA GLU A 28 -0.550 12.117 -16.561 1.00 3.14 H new ATOM 0 HB2 GLU A 28 -2.801 13.740 -16.847 1.00 12.15 H new ATOM 0 HB3 GLU A 28 -1.520 14.899 -16.553 1.00 12.15 H new ATOM 0 HG2 GLU A 28 -0.311 13.264 -18.389 1.00 1.43 H new ATOM 0 HG3 GLU A 28 -1.985 13.134 -18.890 1.00 1.43 H new TER 493 GLU A 28