USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 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 Set 1.1: A 13 ASN : amide:sc= 0.621 K(o=1.5,f=-7!) USER MOD Set 1.2: A 15 THR OG1 : rot 82:sc= 0.882 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -129:sc= 0 (180deg=-0.0125) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.847 K(o=0.85,f=-7!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.144 X(o=0.14,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 -8.921 -4.327 1.993 1.00 0.00 N ATOM 26 CA LEU A 2 -8.374 -3.935 0.682 1.00 0.00 C ATOM 27 C LEU A 2 -9.156 -4.594 -0.485 1.00 0.00 C ATOM 28 O LEU A 2 -9.888 -5.563 -0.246 1.00 0.00 O ATOM 29 CB LEU A 2 -6.875 -4.300 0.655 1.00 0.00 C ATOM 30 CG LEU A 2 -5.988 -3.400 1.535 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.613 -4.037 1.723 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.770 -2.025 0.904 1.00 0.00 C ATOM 0 HA LEU A 2 -8.486 -2.860 0.543 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.759 -5.334 0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.519 -4.247 -0.374 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.505 -3.287 2.488 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.995 -3.391 2.347 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.725 -5.008 2.205 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.136 -4.167 0.751 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.139 -1.421 1.556 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.283 -2.142 -0.064 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.732 -1.530 0.769 1.00 0.00 H new ATOM 44 N PRO A 3 -9.030 -4.102 -1.739 1.00 0.00 N ATOM 45 CA PRO A 3 -9.700 -4.688 -2.909 1.00 0.00 C ATOM 46 C PRO A 3 -9.142 -6.082 -3.286 1.00 0.00 C ATOM 47 O PRO A 3 -8.112 -6.498 -2.743 1.00 0.00 O ATOM 48 CB PRO A 3 -9.529 -3.674 -4.055 1.00 0.00 C ATOM 49 CG PRO A 3 -8.977 -2.414 -3.396 1.00 0.00 C ATOM 50 CD PRO A 3 -8.273 -2.930 -2.150 1.00 0.00 C ATOM 0 HA PRO A 3 -10.753 -4.866 -2.691 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.846 -4.052 -4.816 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.480 -3.475 -4.550 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.287 -1.888 -4.056 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.773 -1.714 -3.144 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.235 -3.187 -2.362 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.260 -2.175 -1.364 1.00 0.00 H new ATOM 58 N PRO A 4 -9.770 -6.813 -4.230 1.00 0.00 N ATOM 59 CA PRO A 4 -9.376 -8.177 -4.596 1.00 0.00 C ATOM 60 C PRO A 4 -7.888 -8.330 -4.959 1.00 0.00 C ATOM 61 O PRO A 4 -7.367 -7.657 -5.852 1.00 0.00 O ATOM 62 CB PRO A 4 -10.298 -8.578 -5.754 1.00 0.00 C ATOM 63 CG PRO A 4 -11.562 -7.768 -5.472 1.00 0.00 C ATOM 64 CD PRO A 4 -11.003 -6.457 -4.922 1.00 0.00 C ATOM 0 HA PRO A 4 -9.488 -8.837 -3.736 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.864 -8.328 -6.722 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.497 -9.650 -5.761 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.152 -7.610 -6.375 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.210 -8.266 -4.751 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.810 -5.746 -5.725 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.711 -5.984 -4.242 1.00 0.00 H new ATOM 72 N GLY A 5 -7.203 -9.233 -4.252 1.00 0.00 N ATOM 73 CA GLY A 5 -5.779 -9.549 -4.422 1.00 0.00 C ATOM 74 C GLY A 5 -4.788 -8.607 -3.724 1.00 0.00 C ATOM 75 O GLY A 5 -3.623 -8.980 -3.577 1.00 0.00 O ATOM 0 H GLY A 5 -7.641 -9.787 -3.516 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.606 -10.561 -4.055 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.554 -9.554 -5.489 1.00 0.00 H new ATOM 79 N TRP A 6 -5.209 -7.422 -3.274 1.00 0.00 N ATOM 80 CA TRP A 6 -4.345 -6.456 -2.583 1.00 0.00 C ATOM 81 C TRP A 6 -4.055 -6.811 -1.115 1.00 0.00 C ATOM 82 O TRP A 6 -4.951 -7.214 -0.369 1.00 0.00 O ATOM 83 CB TRP A 6 -4.930 -5.045 -2.678 1.00 0.00 C ATOM 84 CG TRP A 6 -4.944 -4.413 -4.035 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.942 -4.537 -4.937 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.848 -3.767 -4.756 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.604 -3.890 -6.106 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.305 -3.436 -6.068 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.521 -3.413 -4.431 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.484 -2.808 -7.014 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.693 -2.763 -5.367 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.169 -2.463 -6.657 1.00 0.00 C ATOM 0 H TRP A 6 -6.171 -7.101 -3.380 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.386 -6.497 -3.100 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.954 -5.076 -2.306 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.366 -4.397 -2.007 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.868 -5.065 -4.767 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.235 -3.764 -6.897 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.134 -3.644 -3.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.857 -2.592 -8.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.684 -2.493 -5.092 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.526 -1.969 -7.370 1.00 0.00 H new ATOM 103 N GLU A 7 -2.813 -6.594 -0.682 1.00 0.00 N ATOM 104 CA GLU A 7 -2.352 -6.711 0.709 1.00 0.00 C ATOM 105 C GLU A 7 -1.152 -5.777 0.974 1.00 0.00 C ATOM 106 O GLU A 7 -0.409 -5.428 0.050 1.00 0.00 O ATOM 107 CB GLU A 7 -2.051 -8.193 1.020 1.00 0.00 C ATOM 108 CG GLU A 7 -1.408 -8.567 2.371 1.00 0.00 C ATOM 109 CD GLU A 7 -2.130 -8.079 3.649 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.853 -7.055 3.628 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.950 -8.713 4.716 1.00 0.00 O ATOM 0 H GLU A 7 -2.064 -6.319 -1.317 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.136 -6.383 1.391 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.990 -8.741 0.942 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.397 -8.567 0.232 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.329 -9.653 2.420 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.392 -8.173 2.384 1.00 0.00 H new ATOM 118 N LYS A 8 -0.948 -5.349 2.226 1.00 0.00 N ATOM 119 CA LYS A 8 0.230 -4.553 2.623 1.00 0.00 C ATOM 120 C LYS A 8 1.547 -5.328 2.505 1.00 0.00 C ATOM 121 O LYS A 8 1.615 -6.528 2.784 1.00 0.00 O ATOM 122 CB LYS A 8 0.068 -3.954 4.028 1.00 0.00 C ATOM 123 CG LYS A 8 -0.851 -2.725 3.988 1.00 0.00 C ATOM 124 CD LYS A 8 -1.133 -2.145 5.381 1.00 0.00 C ATOM 125 CE LYS A 8 0.106 -1.467 5.984 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.179 -0.920 7.337 1.00 0.00 N ATOM 0 H LYS A 8 -1.591 -5.542 2.994 1.00 0.00 H new ATOM 0 HA LYS A 8 0.285 -3.731 1.909 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.346 -4.703 4.703 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.044 -3.673 4.424 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.394 -1.956 3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.795 -2.998 3.516 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.946 -1.422 5.315 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.469 -2.942 6.044 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.923 -2.186 6.045 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.438 -0.663 5.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.678 -0.469 7.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.942 -0.216 7.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.473 -1.692 7.969 1.00 0.00 H new ATOM 140 N ARG A 9 2.602 -4.608 2.126 1.00 0.00 N ATOM 141 CA ARG A 9 3.971 -5.101 1.891 1.00 0.00 C ATOM 142 C ARG A 9 4.992 -4.033 2.314 1.00 0.00 C ATOM 143 O ARG A 9 4.613 -2.894 2.593 1.00 0.00 O ATOM 144 CB ARG A 9 4.066 -5.521 0.407 1.00 0.00 C ATOM 145 CG ARG A 9 5.282 -6.401 0.079 1.00 0.00 C ATOM 146 CD ARG A 9 5.126 -7.055 -1.301 1.00 0.00 C ATOM 147 NE ARG A 9 6.307 -7.873 -1.638 1.00 0.00 N ATOM 148 CZ ARG A 9 6.667 -8.287 -2.841 1.00 0.00 C ATOM 149 NH1 ARG A 9 7.782 -8.938 -3.003 1.00 0.00 N ATOM 150 NH2 ARG A 9 5.938 -8.082 -3.901 1.00 0.00 N ATOM 0 H ARG A 9 2.526 -3.604 1.963 1.00 0.00 H new ATOM 0 HA ARG A 9 4.205 -5.976 2.498 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.158 -6.059 0.134 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.103 -4.624 -0.211 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.189 -5.797 0.100 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.395 -7.172 0.841 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.232 -7.679 -1.312 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.986 -6.284 -2.059 1.00 0.00 H new ATOM 0 HE ARG A 9 6.909 -8.148 -0.862 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.381 -9.130 -2.200 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.057 -9.256 -3.933 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.051 -7.585 -3.822 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.254 -8.419 -4.810 1.00 0.00 H new ATOM 164 N MET A 10 6.279 -4.377 2.396 1.00 0.00 N ATOM 165 CA MET A 10 7.304 -3.485 2.958 1.00 0.00 C ATOM 166 C MET A 10 8.707 -3.782 2.410 1.00 0.00 C ATOM 167 O MET A 10 9.123 -4.939 2.302 1.00 0.00 O ATOM 168 CB MET A 10 7.284 -3.594 4.495 1.00 0.00 C ATOM 169 CG MET A 10 8.142 -2.524 5.185 1.00 0.00 C ATOM 170 SD MET A 10 8.248 -2.667 6.990 1.00 0.00 S ATOM 171 CE MET A 10 9.391 -4.070 7.131 1.00 0.00 C ATOM 0 H MET A 10 6.642 -5.276 2.078 1.00 0.00 H new ATOM 0 HA MET A 10 7.065 -2.465 2.656 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.256 -3.509 4.846 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.640 -4.582 4.788 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.150 -2.568 4.773 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.739 -1.542 4.937 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.967 -4.819 7.800 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.549 -4.511 6.147 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.344 -3.724 7.531 1.00 0.00 H new ATOM 181 N PHE A 11 9.432 -2.718 2.066 1.00 0.00 N ATOM 182 CA PHE A 11 10.828 -2.732 1.623 1.00 0.00 C ATOM 183 C PHE A 11 11.857 -3.018 2.731 1.00 0.00 C ATOM 184 O PHE A 11 11.582 -2.804 3.915 1.00 0.00 O ATOM 185 CB PHE A 11 11.139 -1.417 0.890 1.00 0.00 C ATOM 186 CG PHE A 11 10.418 -1.229 -0.433 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.827 -1.939 -1.578 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.347 -0.320 -0.528 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.176 -1.732 -2.808 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.703 -0.107 -1.757 1.00 0.00 C ATOM 191 CZ PHE A 11 9.114 -0.813 -2.899 1.00 0.00 C ATOM 0 H PHE A 11 9.043 -1.775 2.090 1.00 0.00 H new ATOM 0 HA PHE A 11 10.930 -3.578 0.943 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.884 -0.585 1.546 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.213 -1.364 0.711 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.642 -2.644 -1.512 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.019 0.217 0.350 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.492 -2.279 -3.684 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.890 0.601 -1.824 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.617 -0.651 -3.844 1.00 0.00 H new ATOM 201 N ALA A 12 13.072 -3.436 2.361 1.00 0.00 N ATOM 202 CA ALA A 12 14.159 -3.739 3.306 1.00 0.00 C ATOM 203 C ALA A 12 14.624 -2.525 4.149 1.00 0.00 C ATOM 204 O ALA A 12 15.179 -2.701 5.237 1.00 0.00 O ATOM 205 CB ALA A 12 15.322 -4.336 2.506 1.00 0.00 C ATOM 0 H ALA A 12 13.334 -3.576 1.385 1.00 0.00 H new ATOM 0 HA ALA A 12 13.779 -4.450 4.040 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.145 -4.571 3.181 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.991 -5.246 2.006 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.659 -3.615 1.761 1.00 0.00 H new ATOM 211 N ASN A 13 14.377 -1.297 3.675 1.00 0.00 N ATOM 212 CA ASN A 13 14.632 -0.040 4.397 1.00 0.00 C ATOM 213 C ASN A 13 13.531 0.343 5.420 1.00 0.00 C ATOM 214 O ASN A 13 13.665 1.359 6.110 1.00 0.00 O ATOM 215 CB ASN A 13 14.880 1.087 3.367 1.00 0.00 C ATOM 216 CG ASN A 13 13.694 1.375 2.456 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.567 0.987 2.749 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.926 2.084 1.363 1.00 0.00 N ATOM 0 H ASN A 13 13.981 -1.144 2.748 1.00 0.00 H new ATOM 0 HA ASN A 13 15.522 -0.190 5.009 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.143 2.000 3.901 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.739 0.819 2.752 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.157 2.322 0.737 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.874 2.392 1.147 1.00 0.00 H new ATOM 224 N GLY A 14 12.441 -0.431 5.521 1.00 0.00 N ATOM 225 CA GLY A 14 11.303 -0.162 6.412 1.00 0.00 C ATOM 226 C GLY A 14 10.185 0.710 5.816 1.00 0.00 C ATOM 227 O GLY A 14 9.396 1.283 6.571 1.00 0.00 O ATOM 0 H GLY A 14 12.323 -1.282 4.972 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.872 -1.115 6.719 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.677 0.324 7.313 1.00 0.00 H new ATOM 231 N THR A 15 10.087 0.816 4.486 1.00 0.00 N ATOM 232 CA THR A 15 9.057 1.605 3.783 1.00 0.00 C ATOM 233 C THR A 15 7.873 0.719 3.399 1.00 0.00 C ATOM 234 O THR A 15 8.057 -0.288 2.716 1.00 0.00 O ATOM 235 CB THR A 15 9.643 2.231 2.507 1.00 0.00 C ATOM 236 OG1 THR A 15 10.749 3.045 2.815 1.00 0.00 O ATOM 237 CG2 THR A 15 8.643 3.069 1.720 1.00 0.00 C ATOM 0 H THR A 15 10.733 0.347 3.851 1.00 0.00 H new ATOM 0 HA THR A 15 8.718 2.392 4.456 1.00 0.00 H new ATOM 0 HB THR A 15 9.938 1.387 1.884 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.549 2.487 2.912 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.129 3.478 0.834 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.803 2.444 1.418 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.281 3.886 2.345 1.00 0.00 H new ATOM 245 N VAL A 16 6.656 1.094 3.800 1.00 0.00 N ATOM 246 CA VAL A 16 5.428 0.298 3.590 1.00 0.00 C ATOM 247 C VAL A 16 4.727 0.765 2.310 1.00 0.00 C ATOM 248 O VAL A 16 4.701 1.958 1.990 1.00 0.00 O ATOM 249 CB VAL A 16 4.484 0.441 4.805 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.069 -0.109 4.578 1.00 0.00 C ATOM 251 CG2 VAL A 16 5.052 -0.303 6.020 1.00 0.00 C ATOM 0 H VAL A 16 6.485 1.973 4.289 1.00 0.00 H new ATOM 0 HA VAL A 16 5.695 -0.754 3.486 1.00 0.00 H new ATOM 0 HB VAL A 16 4.416 1.517 4.968 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.475 0.032 5.481 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.601 0.421 3.749 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.125 -1.172 4.343 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.373 -0.191 6.865 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.161 -1.361 5.781 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.026 0.113 6.279 1.00 0.00 H new ATOM 261 N TYR A 17 4.140 -0.188 1.586 1.00 0.00 N ATOM 262 CA TYR A 17 3.375 0.020 0.354 1.00 0.00 C ATOM 263 C TYR A 17 2.293 -1.075 0.225 1.00 0.00 C ATOM 264 O TYR A 17 2.156 -1.952 1.084 1.00 0.00 O ATOM 265 CB TYR A 17 4.358 0.012 -0.834 1.00 0.00 C ATOM 266 CG TYR A 17 5.050 -1.306 -1.153 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.184 -1.709 -0.421 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.612 -2.082 -2.246 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.906 -2.856 -0.807 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.321 -3.239 -2.624 1.00 0.00 C ATOM 271 CZ TYR A 17 6.487 -3.611 -1.923 1.00 0.00 C ATOM 272 OH TYR A 17 7.211 -4.684 -2.335 1.00 0.00 O ATOM 0 H TYR A 17 4.186 -1.171 1.854 1.00 0.00 H new ATOM 0 HA TYR A 17 2.860 0.980 0.369 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.816 0.333 -1.723 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.127 0.760 -0.642 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.501 -1.137 0.439 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.730 -1.788 -2.795 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.780 -3.157 -0.249 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.972 -3.841 -3.450 1.00 0.00 H new ATOM 0 HH TYR A 17 6.780 -5.089 -3.116 1.00 0.00 H new ATOM 282 N TYR A 18 1.507 -1.023 -0.849 1.00 0.00 N ATOM 283 CA TYR A 18 0.438 -1.973 -1.167 1.00 0.00 C ATOM 284 C TYR A 18 0.799 -2.812 -2.397 1.00 0.00 C ATOM 285 O TYR A 18 1.326 -2.284 -3.381 1.00 0.00 O ATOM 286 CB TYR A 18 -0.884 -1.219 -1.363 1.00 0.00 C ATOM 287 CG TYR A 18 -1.323 -0.436 -0.138 1.00 0.00 C ATOM 288 CD1 TYR A 18 -2.087 -1.060 0.868 1.00 0.00 C ATOM 289 CD2 TYR A 18 -0.937 0.912 0.007 1.00 0.00 C ATOM 290 CE1 TYR A 18 -2.466 -0.338 2.017 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.302 1.632 1.159 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.070 1.010 2.167 1.00 0.00 C ATOM 293 OH TYR A 18 -2.426 1.710 3.276 1.00 0.00 O ATOM 0 H TYR A 18 1.600 -0.289 -1.551 1.00 0.00 H new ATOM 0 HA TYR A 18 0.317 -2.665 -0.333 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.781 -0.534 -2.204 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.664 -1.933 -1.627 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.382 -2.093 0.758 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.360 1.393 -0.768 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.059 -0.815 2.783 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.995 2.661 1.272 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.069 2.621 3.216 1.00 0.00 H new ATOM 303 N PHE A 19 0.509 -4.113 -2.360 1.00 0.00 N ATOM 304 CA PHE A 19 0.875 -5.070 -3.404 1.00 0.00 C ATOM 305 C PHE A 19 -0.246 -6.058 -3.749 1.00 0.00 C ATOM 306 O PHE A 19 -0.872 -6.620 -2.848 1.00 0.00 O ATOM 307 CB PHE A 19 2.181 -5.774 -3.016 1.00 0.00 C ATOM 308 CG PHE A 19 2.591 -6.841 -4.004 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.123 -6.425 -5.233 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.404 -8.214 -3.746 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.459 -7.364 -6.216 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.770 -9.160 -4.722 1.00 0.00 C ATOM 313 CZ PHE A 19 3.292 -8.737 -5.960 1.00 0.00 C ATOM 0 H PHE A 19 0.001 -4.540 -1.585 1.00 0.00 H new ATOM 0 HA PHE A 19 1.036 -4.512 -4.326 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.977 -5.034 -2.937 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.066 -6.224 -2.030 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.275 -5.373 -5.423 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.983 -8.538 -2.806 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.846 -7.035 -7.169 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.650 -10.214 -4.521 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.563 -9.465 -6.710 1.00 0.00 H new ATOM 323 N ASN A 20 -0.507 -6.280 -5.037 1.00 0.00 N ATOM 324 CA ASN A 20 -1.509 -7.233 -5.505 1.00 0.00 C ATOM 325 C ASN A 20 -0.858 -8.584 -5.843 1.00 0.00 C ATOM 326 O ASN A 20 -0.084 -8.690 -6.796 1.00 0.00 O ATOM 327 CB ASN A 20 -2.261 -6.629 -6.697 1.00 0.00 C ATOM 328 CG ASN A 20 -3.529 -7.415 -6.980 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.509 -8.624 -7.147 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.662 -6.762 -7.044 1.00 0.00 N ATOM 0 H ASN A 20 -0.022 -5.796 -5.793 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.233 -7.429 -4.714 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.510 -5.589 -6.488 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.620 -6.632 -7.578 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.530 -7.264 -7.234 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.677 -5.752 -6.904 1.00 0.00 H new ATOM 337 N HIS A 21 -1.194 -9.636 -5.090 1.00 0.00 N ATOM 338 CA HIS A 21 -0.604 -10.971 -5.272 1.00 0.00 C ATOM 339 C HIS A 21 -1.123 -11.702 -6.526 1.00 0.00 C ATOM 340 O HIS A 21 -0.440 -12.582 -7.056 1.00 0.00 O ATOM 341 CB HIS A 21 -0.805 -11.790 -3.983 1.00 0.00 C ATOM 342 CG HIS A 21 -2.074 -12.613 -3.924 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.233 -13.898 -4.456 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.221 -12.273 -3.265 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.475 -14.290 -4.123 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.091 -13.332 -3.410 1.00 0.00 N ATOM 0 H HIS A 21 -1.881 -9.589 -4.338 1.00 0.00 H new ATOM 0 HA HIS A 21 0.464 -10.850 -5.453 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.047 -12.459 -3.862 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.796 -11.106 -3.134 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.410 -11.352 -2.733 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.915 -15.239 -4.390 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.040 -13.380 -3.039 1.00 0.00 H new ATOM 354 N ILE A 22 -2.310 -11.329 -7.023 1.00 0.00 N ATOM 355 CA ILE A 22 -2.978 -11.934 -8.186 1.00 0.00 C ATOM 356 C ILE A 22 -2.442 -11.345 -9.501 1.00 0.00 C ATOM 357 O ILE A 22 -2.224 -12.073 -10.473 1.00 0.00 O ATOM 358 CB ILE A 22 -4.510 -11.718 -8.066 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.032 -12.261 -6.710 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.243 -12.383 -9.244 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.551 -12.184 -6.509 1.00 0.00 C ATOM 0 H ILE A 22 -2.853 -10.569 -6.612 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.767 -13.003 -8.200 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.712 -10.648 -8.102 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.722 -13.301 -6.612 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.548 -11.707 -5.906 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.316 -12.221 -9.143 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.897 -11.947 -10.181 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.036 -13.453 -9.244 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.810 -12.589 -5.531 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.874 -11.145 -6.569 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.051 -12.764 -7.285 1.00 0.00 H new ATOM 373 N THR A 23 -2.204 -10.030 -9.523 1.00 0.00 N ATOM 374 CA THR A 23 -1.859 -9.238 -10.721 1.00 0.00 C ATOM 375 C THR A 23 -0.424 -8.712 -10.790 1.00 0.00 C ATOM 376 O THR A 23 -0.004 -8.191 -11.826 1.00 0.00 O ATOM 377 CB THR A 23 -2.873 -8.103 -10.945 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.588 -7.042 -10.064 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.334 -8.483 -10.705 1.00 0.00 C ATOM 0 H THR A 23 -2.246 -9.461 -8.678 1.00 0.00 H new ATOM 0 HA THR A 23 -1.919 -9.957 -11.538 1.00 0.00 H new ATOM 0 HB THR A 23 -2.766 -7.839 -11.997 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.232 -6.317 -10.206 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.970 -7.617 -10.888 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.616 -9.290 -11.381 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.459 -8.813 -9.674 1.00 0.00 H new ATOM 387 N ASN A 24 0.338 -8.845 -9.698 1.00 0.00 N ATOM 388 CA ASN A 24 1.673 -8.272 -9.484 1.00 0.00 C ATOM 389 C ASN A 24 1.739 -6.727 -9.542 1.00 0.00 C ATOM 390 O ASN A 24 2.833 -6.156 -9.602 1.00 0.00 O ATOM 391 CB ASN A 24 2.725 -8.987 -10.359 1.00 0.00 C ATOM 392 CG ASN A 24 2.769 -10.487 -10.116 1.00 0.00 C ATOM 393 OD1 ASN A 24 3.087 -10.958 -9.032 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.496 -11.289 -11.121 1.00 0.00 N ATOM 0 H ASN A 24 0.022 -9.386 -8.894 1.00 0.00 H new ATOM 0 HA ASN A 24 1.930 -8.473 -8.444 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.505 -8.800 -11.410 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.708 -8.562 -10.158 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.550 -12.300 -10.996 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.231 -10.900 -12.026 1.00 0.00 H new ATOM 401 N ALA A 25 0.594 -6.032 -9.509 1.00 0.00 N ATOM 402 CA ALA A 25 0.536 -4.573 -9.380 1.00 0.00 C ATOM 403 C ALA A 25 1.044 -4.089 -8.004 1.00 0.00 C ATOM 404 O ALA A 25 0.980 -4.819 -7.010 1.00 0.00 O ATOM 405 CB ALA A 25 -0.900 -4.109 -9.653 1.00 0.00 C ATOM 0 H ALA A 25 -0.324 -6.472 -9.572 1.00 0.00 H new ATOM 0 HA ALA A 25 1.205 -4.126 -10.116 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.956 -3.024 -9.560 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.192 -4.402 -10.662 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.575 -4.570 -8.932 1.00 0.00 H new ATOM 411 N SER A 26 1.524 -2.844 -7.928 1.00 0.00 N ATOM 412 CA SER A 26 2.009 -2.212 -6.689 1.00 0.00 C ATOM 413 C SER A 26 1.655 -0.718 -6.623 1.00 0.00 C ATOM 414 O SER A 26 1.588 -0.045 -7.657 1.00 0.00 O ATOM 415 CB SER A 26 3.520 -2.423 -6.510 1.00 0.00 C ATOM 416 OG SER A 26 4.270 -1.849 -7.569 1.00 0.00 O ATOM 0 H SER A 26 1.589 -2.231 -8.741 1.00 0.00 H new ATOM 0 HA SER A 26 1.495 -2.704 -5.863 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.837 -1.985 -5.564 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.732 -3.491 -6.454 1.00 0.00 H new ATOM 0 HG SER A 26 5.225 -2.004 -7.415 1.00 0.00 H new ATOM 422 N GLN A 27 1.433 -0.192 -5.414 1.00 0.00 N ATOM 423 CA GLN A 27 1.114 1.221 -5.155 1.00 0.00 C ATOM 424 C GLN A 27 1.652 1.738 -3.815 1.00 0.00 C ATOM 425 O GLN A 27 1.572 1.053 -2.796 1.00 0.00 O ATOM 426 CB GLN A 27 -0.410 1.458 -5.151 1.00 0.00 C ATOM 427 CG GLN A 27 -1.060 1.477 -6.539 1.00 0.00 C ATOM 428 CD GLN A 27 -2.539 1.881 -6.550 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.219 1.765 -7.562 1.00 0.00 O ATOM 430 NE2 GLN A 27 -3.097 2.445 -5.496 1.00 0.00 N ATOM 0 H GLN A 27 1.471 -0.752 -4.562 1.00 0.00 H new ATOM 0 HA GLN A 27 1.601 1.764 -5.965 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.883 0.679 -4.554 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.615 2.407 -4.656 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.505 2.166 -7.176 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.965 0.486 -6.983 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.562 2.559 -4.635 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.064 2.767 -5.542 1.00 0.00 H new ATOM 439 N PHE A 28 2.132 2.985 -3.801 1.00 0.00 N ATOM 440 CA PHE A 28 2.473 3.710 -2.569 1.00 0.00 C ATOM 441 C PHE A 28 1.273 4.300 -1.804 1.00 0.00 C ATOM 442 O PHE A 28 1.366 4.608 -0.614 1.00 0.00 O ATOM 443 CB PHE A 28 3.587 4.736 -2.827 1.00 0.00 C ATOM 444 CG PHE A 28 4.969 4.127 -2.982 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.495 3.882 -4.266 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.738 3.817 -1.844 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.784 3.338 -4.411 1.00 0.00 C ATOM 448 CE2 PHE A 28 7.029 3.278 -1.989 1.00 0.00 C ATOM 449 CZ PHE A 28 7.554 3.039 -3.272 1.00 0.00 C ATOM 0 H PHE A 28 2.297 3.526 -4.650 1.00 0.00 H new ATOM 0 HA PHE A 28 2.859 2.958 -1.881 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.346 5.298 -3.729 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.607 5.449 -2.003 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.907 4.113 -5.142 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.336 3.994 -0.857 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.183 3.150 -5.397 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.618 3.047 -1.114 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.546 2.627 -3.383 1.00 0.00 H new ATOM 459 N GLU A 29 0.136 4.438 -2.495 1.00 0.00 N ATOM 460 CA GLU A 29 -1.155 4.917 -1.978 1.00 0.00 C ATOM 461 C GLU A 29 -2.198 3.786 -1.910 1.00 0.00 C ATOM 462 O GLU A 29 -2.193 2.873 -2.744 1.00 0.00 O ATOM 463 CB GLU A 29 -1.618 6.119 -2.829 1.00 0.00 C ATOM 464 CG GLU A 29 -3.076 6.600 -2.693 1.00 0.00 C ATOM 465 CD GLU A 29 -3.507 7.079 -1.287 1.00 0.00 C ATOM 466 OE1 GLU A 29 -4.545 7.780 -1.190 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.846 6.753 -0.272 1.00 0.00 O ATOM 0 H GLU A 29 0.087 4.206 -3.487 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.036 5.255 -0.948 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.968 6.962 -2.593 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.448 5.868 -3.876 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.235 7.417 -3.397 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.735 5.786 -2.995 1.00 0.00 H new ATOM 474 N ARG A 30 -3.104 3.852 -0.926 1.00 0.00 N ATOM 475 CA ARG A 30 -4.106 2.815 -0.634 1.00 0.00 C ATOM 476 C ARG A 30 -5.028 2.539 -1.850 1.00 0.00 C ATOM 477 O ARG A 30 -5.665 3.477 -2.342 1.00 0.00 O ATOM 478 CB ARG A 30 -4.847 3.207 0.661 1.00 0.00 C ATOM 479 CG ARG A 30 -5.911 2.192 1.111 1.00 0.00 C ATOM 480 CD ARG A 30 -7.315 2.564 0.612 1.00 0.00 C ATOM 481 NE ARG A 30 -8.101 1.379 0.238 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.748 0.540 1.022 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.708 0.603 2.322 1.00 0.00 N ATOM 484 NH2 ARG A 30 -9.458 -0.413 0.499 1.00 0.00 N ATOM 0 H ARG A 30 -3.163 4.649 -0.293 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.622 1.855 -0.458 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.117 3.330 1.461 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.325 4.176 0.514 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.646 1.202 0.740 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.918 2.134 2.199 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.841 3.117 1.390 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.229 3.228 -0.248 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.152 1.180 -0.761 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.156 1.328 2.781 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.229 -0.073 2.882 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.513 -0.510 -0.515 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.960 -1.065 1.102 1.00 0.00 H new ATOM 498 N PRO A 31 -5.100 1.292 -2.362 1.00 0.00 N ATOM 499 CA PRO A 31 -5.764 0.949 -3.628 1.00 0.00 C ATOM 500 C PRO A 31 -7.295 0.867 -3.527 1.00 0.00 C ATOM 501 O PRO A 31 -7.855 0.629 -2.455 1.00 0.00 O ATOM 502 CB PRO A 31 -5.158 -0.397 -4.047 1.00 0.00 C ATOM 503 CG PRO A 31 -4.848 -1.054 -2.707 1.00 0.00 C ATOM 504 CD PRO A 31 -4.389 0.127 -1.861 1.00 0.00 C ATOM 0 HA PRO A 31 -5.595 1.735 -4.365 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.857 -0.990 -4.637 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.261 -0.267 -4.652 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.725 -1.542 -2.281 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.072 -1.815 -2.797 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.612 -0.040 -0.807 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.311 0.266 -1.941 1.00 0.00 H new