USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 356 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 1 ARG N :NH3+ 158:sc= -0.0797 (180deg=-0.736) USER MOD Single : A 2 GLN : amide:sc=-0.00885 X(o=-0.0088,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc=-0.000907 X(o=-0.00091,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.131 X(o=-0.13,f=-0.12) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -146:sc=-0.00292 (180deg=-0.467) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0219) USER MOD Single : A 20 ASN : amide:sc= -0.0917 K(o=-0.092,f=-1.7!) USER MOD Single : A 27 GLN : amide:sc= -0.636 X(o=-0.64,f=-0.14) USER MOD Single : A 29 MET CE :methyl 157:sc= -0.665 (180deg=-3.48!) USER MOD Single : A 30 HIS : no HD1:sc= -0.0724 X(o=-0.072,f=-0.29) USER MOD Single : A 33 GLN : amide:sc= -0.258 X(o=-0.26,f=-0.31) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.855 -15.175 17.877 1.00 0.00 N ATOM 2 CA ARG A 1 13.048 -14.987 17.071 1.00 0.00 C ATOM 3 C ARG A 1 12.981 -15.855 15.812 1.00 0.00 C ATOM 4 O ARG A 1 14.009 -16.306 15.310 1.00 0.00 O ATOM 5 CB ARG A 1 14.309 -15.343 17.861 1.00 0.00 C ATOM 6 CG ARG A 1 14.406 -16.853 18.087 1.00 0.00 C ATOM 7 CD ARG A 1 15.288 -17.171 19.296 1.00 0.00 C ATOM 8 NE ARG A 1 14.635 -18.192 20.146 1.00 0.00 N ATOM 9 CZ ARG A 1 15.281 -18.928 21.076 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.603 -18.761 21.285 1.00 0.00 N ATOM 11 NH2 ARG A 1 14.598 -19.813 21.778 1.00 0.00 N ATOM 0 H1 ARG A 1 12.054 -14.901 18.860 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.086 -14.584 17.502 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.570 -16.175 17.847 1.00 0.00 H new ATOM 0 HA ARG A 1 13.095 -13.935 16.789 1.00 0.00 H new ATOM 0 HB2 ARG A 1 15.190 -14.995 17.322 1.00 0.00 H new ATOM 0 HB3 ARG A 1 14.298 -14.828 18.822 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.409 -17.266 18.241 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.816 -17.332 17.198 1.00 0.00 H new ATOM 0 HD2 ARG A 1 16.260 -17.532 18.962 1.00 0.00 H new ATOM 0 HD3 ARG A 1 15.466 -16.265 19.875 1.00 0.00 H new ATOM 0 HE ARG A 1 13.635 -18.349 20.022 1.00 0.00 H new ATOM 0 HH11 ARG A 1 17.123 -18.074 20.739 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.083 -19.321 21.990 1.00 0.00 H new ATOM 0 HH21 ARG A 1 13.598 -19.932 21.614 1.00 0.00 H new ATOM 0 HH22 ARG A 1 15.070 -20.377 22.484 1.00 0.00 H new ATOM 24 N GLN A 2 11.761 -16.063 15.339 1.00 0.00 N ATOM 25 CA GLN A 2 11.546 -16.869 14.151 1.00 0.00 C ATOM 26 C GLN A 2 10.134 -16.645 13.605 1.00 0.00 C ATOM 27 O GLN A 2 9.411 -17.602 13.334 1.00 0.00 O ATOM 28 CB GLN A 2 11.794 -18.351 14.440 1.00 0.00 C ATOM 29 CG GLN A 2 10.864 -18.856 15.545 1.00 0.00 C ATOM 30 CD GLN A 2 11.168 -20.314 15.893 1.00 0.00 C ATOM 31 OE1 GLN A 2 11.009 -21.218 15.088 1.00 0.00 O ATOM 32 NE2 GLN A 2 11.613 -20.493 17.134 1.00 0.00 N ATOM 0 H GLN A 2 10.911 -15.686 15.758 1.00 0.00 H new ATOM 0 HA GLN A 2 12.262 -16.557 13.391 1.00 0.00 H new ATOM 0 HB2 GLN A 2 11.637 -18.934 13.532 1.00 0.00 H new ATOM 0 HB3 GLN A 2 12.832 -18.499 14.737 1.00 0.00 H new ATOM 0 HG2 GLN A 2 10.978 -18.235 16.433 1.00 0.00 H new ATOM 0 HG3 GLN A 2 9.827 -18.764 15.223 1.00 0.00 H new ATOM 0 HE21 GLN A 2 11.723 -19.693 17.757 1.00 0.00 H new ATOM 0 HE22 GLN A 2 11.844 -21.431 17.463 1.00 0.00 H new ATOM 41 N ILE A 3 9.785 -15.375 13.460 1.00 0.00 N ATOM 42 CA ILE A 3 8.473 -15.014 12.952 1.00 0.00 C ATOM 43 C ILE A 3 8.521 -14.950 11.425 1.00 0.00 C ATOM 44 O ILE A 3 7.497 -14.744 10.775 1.00 0.00 O ATOM 45 CB ILE A 3 7.982 -13.720 13.607 1.00 0.00 C ATOM 46 CG1 ILE A 3 8.733 -13.447 14.912 1.00 0.00 C ATOM 47 CG2 ILE A 3 6.467 -13.749 13.812 1.00 0.00 C ATOM 48 CD1 ILE A 3 9.955 -12.560 14.666 1.00 0.00 C ATOM 0 H ILE A 3 10.388 -14.584 13.685 1.00 0.00 H new ATOM 0 HA ILE A 3 7.740 -15.776 13.216 1.00 0.00 H new ATOM 0 HB ILE A 3 8.199 -12.892 12.932 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.066 -12.963 15.625 1.00 0.00 H new ATOM 0 HG13 ILE A 3 9.048 -14.390 15.359 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.145 -12.818 14.279 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.971 -13.862 12.848 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.203 -14.588 14.456 1.00 0.00 H new ATOM 0 HD11 ILE A 3 10.471 -12.381 15.609 1.00 0.00 H new ATOM 0 HD12 ILE A 3 10.632 -13.057 13.971 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.634 -11.608 14.242 1.00 0.00 H new ATOM 60 N LYS A 4 9.722 -15.131 10.895 1.00 0.00 N ATOM 61 CA LYS A 4 9.918 -15.097 9.455 1.00 0.00 C ATOM 62 C LYS A 4 9.459 -13.742 8.914 1.00 0.00 C ATOM 63 O LYS A 4 9.164 -13.610 7.727 1.00 0.00 O ATOM 64 CB LYS A 4 9.227 -16.291 8.792 1.00 0.00 C ATOM 65 CG LYS A 4 10.207 -17.447 8.584 1.00 0.00 C ATOM 66 CD LYS A 4 9.467 -18.732 8.211 1.00 0.00 C ATOM 67 CE LYS A 4 10.451 -19.835 7.814 1.00 0.00 C ATOM 68 NZ LYS A 4 9.747 -20.928 7.108 1.00 0.00 N ATOM 0 H LYS A 4 10.569 -15.302 11.437 1.00 0.00 H new ATOM 0 HA LYS A 4 10.976 -15.195 9.212 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.394 -16.623 9.411 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.809 -15.987 7.832 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.916 -17.190 7.797 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.785 -17.607 9.494 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.862 -19.065 9.054 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.783 -18.536 7.386 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.230 -19.422 7.173 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.945 -20.227 8.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.429 -21.668 6.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.020 -21.333 7.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.296 -20.553 6.249 1.00 0.00 H new ATOM 81 N ILE A 5 9.411 -12.768 9.812 1.00 0.00 N ATOM 82 CA ILE A 5 8.992 -11.427 9.439 1.00 0.00 C ATOM 83 C ILE A 5 8.356 -11.464 8.048 1.00 0.00 C ATOM 84 O ILE A 5 8.900 -10.904 7.098 1.00 0.00 O ATOM 85 CB ILE A 5 10.163 -10.449 9.555 1.00 0.00 C ATOM 86 CG1 ILE A 5 10.434 -10.088 11.016 1.00 0.00 C ATOM 87 CG2 ILE A 5 9.928 -9.208 8.692 1.00 0.00 C ATOM 88 CD1 ILE A 5 9.739 -8.779 11.395 1.00 0.00 C ATOM 0 H ILE A 5 9.655 -12.881 10.796 1.00 0.00 H new ATOM 0 HA ILE A 5 8.231 -11.060 10.127 1.00 0.00 H new ATOM 0 HB ILE A 5 11.058 -10.941 9.174 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.083 -10.891 11.664 1.00 0.00 H new ATOM 0 HG13 ILE A 5 11.508 -9.994 11.178 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.775 -8.529 8.793 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.823 -9.505 7.649 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.018 -8.704 9.019 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.948 -8.545 12.439 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.110 -7.973 10.761 1.00 0.00 H new ATOM 0 HD13 ILE A 5 8.663 -8.884 11.255 1.00 0.00 H new ATOM 100 N TRP A 6 7.213 -12.129 7.972 1.00 0.00 N ATOM 101 CA TRP A 6 6.497 -12.247 6.714 1.00 0.00 C ATOM 102 C TRP A 6 6.001 -10.854 6.320 1.00 0.00 C ATOM 103 O TRP A 6 6.082 -10.468 5.155 1.00 0.00 O ATOM 104 CB TRP A 6 5.370 -13.276 6.818 1.00 0.00 C ATOM 105 CG TRP A 6 5.770 -14.567 7.534 1.00 0.00 C ATOM 106 CD1 TRP A 6 6.408 -15.629 7.025 1.00 0.00 C ATOM 107 CD2 TRP A 6 5.532 -14.891 8.920 1.00 0.00 C ATOM 108 NE1 TRP A 6 6.598 -16.610 7.977 1.00 0.00 N ATOM 109 CE2 TRP A 6 6.048 -16.147 9.166 1.00 0.00 C ATOM 110 CE3 TRP A 6 4.900 -14.146 9.933 1.00 0.00 C ATOM 111 CZ2 TRP A 6 5.986 -16.769 10.418 1.00 0.00 C ATOM 112 CZ3 TRP A 6 4.847 -14.783 11.179 1.00 0.00 C ATOM 113 CH2 TRP A 6 5.361 -16.046 11.443 1.00 0.00 C ATOM 0 H TRP A 6 6.765 -12.592 8.762 1.00 0.00 H new ATOM 0 HA TRP A 6 7.156 -12.617 5.929 1.00 0.00 H new ATOM 0 HB2 TRP A 6 4.529 -12.826 7.345 1.00 0.00 H new ATOM 0 HB3 TRP A 6 5.023 -13.522 5.814 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.733 -15.708 5.998 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.058 -17.509 7.834 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.489 -13.162 9.763 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 6.398 -17.753 10.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 4.373 -14.254 11.993 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.279 -16.469 12.433 1.00 0.00 H new ATOM 124 N PHE A 7 5.498 -10.137 7.315 1.00 0.00 N ATOM 125 CA PHE A 7 4.988 -8.796 7.088 1.00 0.00 C ATOM 126 C PHE A 7 6.125 -7.771 7.084 1.00 0.00 C ATOM 127 O PHE A 7 6.020 -6.719 7.713 1.00 0.00 O ATOM 128 CB PHE A 7 4.035 -8.477 8.241 1.00 0.00 C ATOM 129 CG PHE A 7 3.211 -7.206 8.035 1.00 0.00 C ATOM 130 CD1 PHE A 7 2.151 -7.214 7.182 1.00 0.00 C ATOM 131 CD2 PHE A 7 3.537 -6.067 8.703 1.00 0.00 C ATOM 132 CE1 PHE A 7 1.385 -6.033 6.990 1.00 0.00 C ATOM 133 CE2 PHE A 7 2.771 -4.887 8.511 1.00 0.00 C ATOM 134 CZ PHE A 7 1.711 -4.895 7.659 1.00 0.00 C ATOM 0 H PHE A 7 5.433 -10.460 8.280 1.00 0.00 H new ATOM 0 HA PHE A 7 4.487 -8.748 6.121 1.00 0.00 H new ATOM 0 HB2 PHE A 7 3.357 -9.319 8.381 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.613 -8.378 9.160 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.892 -8.118 6.651 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.379 -6.060 9.380 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.544 -6.039 6.313 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.030 -3.983 9.042 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.128 -3.997 7.514 1.00 0.00 H new ATOM 144 N GLN A 8 7.186 -8.114 6.369 1.00 0.00 N ATOM 145 CA GLN A 8 8.341 -7.237 6.274 1.00 0.00 C ATOM 146 C GLN A 8 9.511 -7.968 5.613 1.00 0.00 C ATOM 147 O GLN A 8 10.658 -7.818 6.030 1.00 0.00 O ATOM 148 CB GLN A 8 8.737 -6.703 7.652 1.00 0.00 C ATOM 149 CG GLN A 8 8.568 -5.184 7.720 1.00 0.00 C ATOM 150 CD GLN A 8 9.597 -4.560 8.666 1.00 0.00 C ATOM 151 OE1 GLN A 8 9.293 -4.154 9.776 1.00 0.00 O ATOM 152 NE2 GLN A 8 10.829 -4.507 8.167 1.00 0.00 N ATOM 0 H GLN A 8 7.270 -8.988 5.850 1.00 0.00 H new ATOM 0 HA GLN A 8 8.074 -6.383 5.651 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.124 -7.176 8.419 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.773 -6.967 7.865 1.00 0.00 H new ATOM 0 HG2 GLN A 8 8.679 -4.757 6.723 1.00 0.00 H new ATOM 0 HG3 GLN A 8 7.561 -4.941 8.060 1.00 0.00 H new ATOM 0 HE21 GLN A 8 11.016 -4.865 7.230 1.00 0.00 H new ATOM 0 HE22 GLN A 8 11.587 -4.109 8.721 1.00 0.00 H new ATOM 161 N ASN A 9 9.179 -8.746 4.591 1.00 0.00 N ATOM 162 CA ASN A 9 10.188 -9.501 3.868 1.00 0.00 C ATOM 163 C ASN A 9 9.902 -9.417 2.367 1.00 0.00 C ATOM 164 O ASN A 9 10.182 -10.357 1.625 1.00 0.00 O ATOM 165 CB ASN A 9 10.166 -10.977 4.272 1.00 0.00 C ATOM 166 CG ASN A 9 11.408 -11.340 5.087 1.00 0.00 C ATOM 167 OD1 ASN A 9 11.982 -12.409 4.949 1.00 0.00 O ATOM 168 ND2 ASN A 9 11.790 -10.396 5.942 1.00 0.00 N ATOM 0 H ASN A 9 8.226 -8.869 4.248 1.00 0.00 H new ATOM 0 HA ASN A 9 11.163 -9.077 4.107 1.00 0.00 H new ATOM 0 HB2 ASN A 9 9.270 -11.185 4.856 1.00 0.00 H new ATOM 0 HB3 ASN A 9 10.117 -11.601 3.380 1.00 0.00 H new ATOM 0 HD21 ASN A 9 12.608 -10.544 6.533 1.00 0.00 H new ATOM 0 HD22 ASN A 9 11.265 -9.524 6.007 1.00 0.00 H new ATOM 175 N ARG A 10 9.349 -8.282 1.964 1.00 0.00 N ATOM 176 CA ARG A 10 9.023 -8.063 0.566 1.00 0.00 C ATOM 177 C ARG A 10 8.692 -6.590 0.322 1.00 0.00 C ATOM 178 O ARG A 10 9.073 -6.024 -0.701 1.00 0.00 O ATOM 179 CB ARG A 10 7.833 -8.925 0.136 1.00 0.00 C ATOM 180 CG ARG A 10 6.910 -9.214 1.322 1.00 0.00 C ATOM 181 CD ARG A 10 5.947 -8.049 1.563 1.00 0.00 C ATOM 182 NE ARG A 10 6.114 -7.532 2.939 1.00 0.00 N ATOM 183 CZ ARG A 10 5.155 -6.870 3.621 1.00 0.00 C ATOM 184 NH1 ARG A 10 3.950 -6.638 3.057 1.00 0.00 N ATOM 185 NH2 ARG A 10 5.413 -6.452 4.846 1.00 0.00 N ATOM 0 H ARG A 10 9.119 -7.504 2.582 1.00 0.00 H new ATOM 0 HA ARG A 10 9.894 -8.345 -0.025 1.00 0.00 H new ATOM 0 HB2 ARG A 10 7.274 -8.415 -0.649 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.193 -9.863 -0.287 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.343 -10.126 1.133 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.506 -9.389 2.217 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.137 -7.254 0.841 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.919 -8.379 1.412 1.00 0.00 H new ATOM 0 HE ARG A 10 7.010 -7.685 3.402 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.759 -6.964 2.109 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.231 -6.137 3.579 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.326 -6.631 5.264 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.699 -5.950 5.375 1.00 0.00 H new ATOM 198 N ARG A 11 7.983 -6.009 1.280 1.00 0.00 N ATOM 199 CA ARG A 11 7.595 -4.613 1.183 1.00 0.00 C ATOM 200 C ARG A 11 8.835 -3.715 1.196 1.00 0.00 C ATOM 201 O ARG A 11 8.741 -2.517 0.937 1.00 0.00 O ATOM 202 CB ARG A 11 6.674 -4.214 2.337 1.00 0.00 C ATOM 203 CG ARG A 11 6.116 -2.805 2.133 1.00 0.00 C ATOM 204 CD ARG A 11 6.385 -1.925 3.357 1.00 0.00 C ATOM 205 NE ARG A 11 7.841 -1.722 3.523 1.00 0.00 N ATOM 206 CZ ARG A 11 8.388 -0.705 4.222 1.00 0.00 C ATOM 207 NH1 ARG A 11 7.602 0.212 4.824 1.00 0.00 N ATOM 208 NH2 ARG A 11 9.702 -0.620 4.306 1.00 0.00 N ATOM 0 H ARG A 11 7.667 -6.481 2.127 1.00 0.00 H new ATOM 0 HA ARG A 11 7.057 -4.484 0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.853 -4.926 2.414 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.224 -4.258 3.277 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.570 -2.355 1.250 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.043 -2.858 1.948 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.886 -0.963 3.240 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.970 -2.393 4.250 1.00 0.00 H new ATOM 0 HE ARG A 11 8.471 -2.392 3.082 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.587 0.139 4.753 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.023 0.978 5.350 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.289 -1.317 3.847 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.131 0.142 4.830 1.00 0.00 H new ATOM 221 N MET A 12 9.969 -4.331 1.499 1.00 0.00 N ATOM 222 CA MET A 12 11.225 -3.604 1.549 1.00 0.00 C ATOM 223 C MET A 12 11.886 -3.554 0.170 1.00 0.00 C ATOM 224 O MET A 12 13.108 -3.470 0.066 1.00 0.00 O ATOM 225 CB MET A 12 12.170 -4.283 2.544 1.00 0.00 C ATOM 226 CG MET A 12 12.353 -3.426 3.798 1.00 0.00 C ATOM 227 SD MET A 12 14.016 -3.604 4.420 1.00 0.00 S ATOM 228 CE MET A 12 14.324 -1.933 4.967 1.00 0.00 C ATOM 0 H MET A 12 10.043 -5.326 1.712 1.00 0.00 H new ATOM 0 HA MET A 12 11.019 -2.583 1.869 1.00 0.00 H new ATOM 0 HB2 MET A 12 11.772 -5.259 2.821 1.00 0.00 H new ATOM 0 HB3 MET A 12 13.138 -4.455 2.073 1.00 0.00 H new ATOM 0 HG2 MET A 12 12.152 -2.380 3.566 1.00 0.00 H new ATOM 0 HG3 MET A 12 11.636 -3.726 4.562 1.00 0.00 H new ATOM 0 HE1 MET A 12 15.328 -1.867 5.386 1.00 0.00 H new ATOM 0 HE2 MET A 12 14.239 -1.252 4.121 1.00 0.00 H new ATOM 0 HE3 MET A 12 13.594 -1.659 5.728 1.00 0.00 H new ATOM 238 N LYS A 13 11.047 -3.607 -0.855 1.00 0.00 N ATOM 239 CA LYS A 13 11.534 -3.569 -2.223 1.00 0.00 C ATOM 240 C LYS A 13 10.566 -2.753 -3.081 1.00 0.00 C ATOM 241 O LYS A 13 10.895 -1.649 -3.514 1.00 0.00 O ATOM 242 CB LYS A 13 11.773 -4.987 -2.746 1.00 0.00 C ATOM 243 CG LYS A 13 13.250 -5.205 -3.082 1.00 0.00 C ATOM 244 CD LYS A 13 13.688 -4.304 -4.239 1.00 0.00 C ATOM 245 CE LYS A 13 12.860 -4.585 -5.496 1.00 0.00 C ATOM 246 NZ LYS A 13 12.900 -6.025 -5.831 1.00 0.00 N ATOM 0 H LYS A 13 10.033 -3.676 -0.765 1.00 0.00 H new ATOM 0 HA LYS A 13 12.502 -3.069 -2.269 1.00 0.00 H new ATOM 0 HB2 LYS A 13 11.455 -5.713 -1.998 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.165 -5.158 -3.634 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.861 -4.998 -2.203 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.416 -6.249 -3.347 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.577 -3.258 -3.952 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.745 -4.466 -4.451 1.00 0.00 H new ATOM 0 HE2 LYS A 13 11.828 -4.271 -5.337 1.00 0.00 H new ATOM 0 HE3 LYS A 13 13.246 -4.000 -6.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 12.876 -6.142 -6.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 13.774 -6.445 -5.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 12.078 -6.503 -5.409 1.00 0.00 H new ATOM 259 N TRP A 14 9.393 -3.327 -3.303 1.00 0.00 N ATOM 260 CA TRP A 14 8.375 -2.665 -4.102 1.00 0.00 C ATOM 261 C TRP A 14 7.516 -1.815 -3.164 1.00 0.00 C ATOM 262 O TRP A 14 6.289 -1.852 -3.236 1.00 0.00 O ATOM 263 CB TRP A 14 7.559 -3.683 -4.901 1.00 0.00 C ATOM 264 CG TRP A 14 8.370 -4.886 -5.389 1.00 0.00 C ATOM 265 CD1 TRP A 14 8.885 -5.094 -6.608 1.00 0.00 C ATOM 266 CD2 TRP A 14 8.739 -6.045 -4.613 1.00 0.00 C ATOM 267 NE1 TRP A 14 9.557 -6.299 -6.675 1.00 0.00 N ATOM 268 CE2 TRP A 14 9.465 -6.895 -5.422 1.00 0.00 C ATOM 269 CE3 TRP A 14 8.469 -6.366 -3.271 1.00 0.00 C ATOM 270 CZ2 TRP A 14 9.981 -8.120 -4.981 1.00 0.00 C ATOM 271 CZ3 TRP A 14 8.991 -7.592 -2.845 1.00 0.00 C ATOM 272 CH2 TRP A 14 9.724 -8.459 -3.647 1.00 0.00 C ATOM 0 H TRP A 14 9.124 -4.243 -2.944 1.00 0.00 H new ATOM 0 HA TRP A 14 8.832 -2.010 -4.844 1.00 0.00 H new ATOM 0 HB2 TRP A 14 6.736 -4.040 -4.282 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.116 -3.183 -5.762 1.00 0.00 H new ATOM 0 HD1 TRP A 14 8.787 -4.406 -7.435 1.00 0.00 H new ATOM 0 HE1 TRP A 14 10.033 -6.681 -7.492 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.903 -5.717 -2.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.546 -8.768 -5.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.812 -7.885 -1.821 1.00 0.00 H new ATOM 0 HH2 TRP A 14 10.094 -9.390 -3.243 1.00 0.00 H new ATOM 283 N LYS A 15 8.195 -1.068 -2.306 1.00 0.00 N ATOM 284 CA LYS A 15 7.510 -0.209 -1.355 1.00 0.00 C ATOM 285 C LYS A 15 6.860 0.957 -2.105 1.00 0.00 C ATOM 286 O LYS A 15 7.202 2.115 -1.872 1.00 0.00 O ATOM 287 CB LYS A 15 8.465 0.230 -0.245 1.00 0.00 C ATOM 288 CG LYS A 15 7.695 0.624 1.018 1.00 0.00 C ATOM 289 CD LYS A 15 8.516 1.579 1.885 1.00 0.00 C ATOM 290 CE LYS A 15 7.605 2.518 2.679 1.00 0.00 C ATOM 291 NZ LYS A 15 8.408 3.397 3.560 1.00 0.00 N ATOM 0 H LYS A 15 9.213 -1.040 -2.249 1.00 0.00 H new ATOM 0 HA LYS A 15 6.709 -0.755 -0.856 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.158 -0.580 -0.015 1.00 0.00 H new ATOM 0 HB3 LYS A 15 9.064 1.074 -0.588 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.753 1.097 0.741 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.446 -0.270 1.590 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.141 1.007 2.571 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.186 2.163 1.255 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.012 3.124 1.994 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.905 1.935 3.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.775 4.028 4.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.955 2.815 4.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.059 3.967 2.982 1.00 0.00 H new ATOM 304 N LYS A 16 5.936 0.610 -2.988 1.00 0.00 N ATOM 305 CA LYS A 16 5.235 1.613 -3.772 1.00 0.00 C ATOM 306 C LYS A 16 4.124 0.939 -4.578 1.00 0.00 C ATOM 307 O LYS A 16 3.834 1.345 -5.702 1.00 0.00 O ATOM 308 CB LYS A 16 6.222 2.407 -4.629 1.00 0.00 C ATOM 309 CG LYS A 16 6.055 3.911 -4.407 1.00 0.00 C ATOM 310 CD LYS A 16 5.066 4.507 -5.412 1.00 0.00 C ATOM 311 CE LYS A 16 4.130 5.509 -4.732 1.00 0.00 C ATOM 312 NZ LYS A 16 4.895 6.669 -4.224 1.00 0.00 N ATOM 0 H LYS A 16 5.656 -0.352 -3.178 1.00 0.00 H new ATOM 0 HA LYS A 16 4.757 2.343 -3.119 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.242 2.111 -4.384 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.066 2.172 -5.682 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.703 4.096 -3.392 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.021 4.406 -4.505 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.612 5.001 -6.215 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.481 3.709 -5.869 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.373 5.847 -5.440 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.604 5.024 -3.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.235 7.406 -3.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.492 6.369 -3.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.496 7.048 -4.984 1.00 0.00 H new ATOM 325 N ARG A 17 3.531 -0.080 -3.972 1.00 0.00 N ATOM 326 CA ARG A 17 2.457 -0.813 -4.620 1.00 0.00 C ATOM 327 C ARG A 17 1.986 -1.962 -3.726 1.00 0.00 C ATOM 328 O ARG A 17 0.798 -2.282 -3.696 1.00 0.00 O ATOM 329 CB ARG A 17 2.911 -1.378 -5.968 1.00 0.00 C ATOM 330 CG ARG A 17 4.251 -2.103 -5.835 1.00 0.00 C ATOM 331 CD ARG A 17 4.067 -3.618 -5.947 1.00 0.00 C ATOM 332 NE ARG A 17 4.756 -4.124 -7.156 1.00 0.00 N ATOM 333 CZ ARG A 17 4.487 -5.311 -7.740 1.00 0.00 C ATOM 334 NH1 ARG A 17 3.539 -6.126 -7.230 1.00 0.00 N ATOM 335 NH2 ARG A 17 5.165 -5.663 -8.816 1.00 0.00 N ATOM 0 H ARG A 17 3.774 -0.415 -3.040 1.00 0.00 H new ATOM 0 HA ARG A 17 1.635 -0.118 -4.789 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.157 -2.066 -6.350 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.001 -0.569 -6.693 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.934 -1.758 -6.611 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.708 -1.858 -4.876 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.467 -4.108 -5.059 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.006 -3.861 -5.995 1.00 0.00 H new ATOM 0 HE ARG A 17 5.479 -3.539 -7.574 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.020 -5.846 -6.398 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.342 -7.021 -7.677 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.880 -5.042 -9.194 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.974 -6.557 -9.269 1.00 0.00 H new ATOM 348 N VAL A 18 2.940 -2.551 -3.021 1.00 0.00 N ATOM 349 CA VAL A 18 2.637 -3.657 -2.129 1.00 0.00 C ATOM 350 C VAL A 18 1.393 -3.317 -1.305 1.00 0.00 C ATOM 351 O VAL A 18 0.431 -4.083 -1.281 1.00 0.00 O ATOM 352 CB VAL A 18 3.856 -3.981 -1.264 1.00 0.00 C ATOM 353 CG1 VAL A 18 4.966 -4.622 -2.101 1.00 0.00 C ATOM 354 CG2 VAL A 18 4.364 -2.733 -0.543 1.00 0.00 C ATOM 0 H VAL A 18 3.924 -2.283 -3.049 1.00 0.00 H new ATOM 0 HA VAL A 18 2.412 -4.557 -2.701 1.00 0.00 H new ATOM 0 HB VAL A 18 3.548 -4.702 -0.507 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.822 -4.843 -1.463 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.598 -5.546 -2.547 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.270 -3.934 -2.890 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.231 -2.992 0.065 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.647 -1.979 -1.277 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.576 -2.337 0.098 1.00 0.00 H new ATOM 364 N PHE A 19 1.453 -2.166 -0.650 1.00 0.00 N ATOM 365 CA PHE A 19 0.344 -1.715 0.173 1.00 0.00 C ATOM 366 C PHE A 19 -0.983 -1.841 -0.578 1.00 0.00 C ATOM 367 O PHE A 19 -2.045 -1.912 0.039 1.00 0.00 O ATOM 368 CB PHE A 19 0.597 -0.241 0.494 1.00 0.00 C ATOM 369 CG PHE A 19 2.007 0.052 1.011 1.00 0.00 C ATOM 370 CD1 PHE A 19 2.381 -0.381 2.245 1.00 0.00 C ATOM 371 CD2 PHE A 19 2.885 0.745 0.237 1.00 0.00 C ATOM 372 CE1 PHE A 19 3.690 -0.110 2.725 1.00 0.00 C ATOM 373 CE2 PHE A 19 4.194 1.014 0.718 1.00 0.00 C ATOM 374 CZ PHE A 19 4.568 0.582 1.952 1.00 0.00 C ATOM 0 H PHE A 19 2.252 -1.533 -0.673 1.00 0.00 H new ATOM 0 HA PHE A 19 0.279 -2.323 1.075 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.420 0.351 -0.404 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.127 0.087 1.240 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.683 -0.930 2.859 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.587 1.090 -0.742 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.988 -0.454 3.705 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.893 1.562 0.103 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.563 0.789 2.318 1.00 0.00 H new ATOM 384 N ASN A 20 -0.879 -1.866 -1.898 1.00 0.00 N ATOM 385 CA ASN A 20 -2.057 -1.983 -2.740 1.00 0.00 C ATOM 386 C ASN A 20 -2.527 -3.439 -2.753 1.00 0.00 C ATOM 387 O ASN A 20 -3.688 -3.723 -2.465 1.00 0.00 O ATOM 388 CB ASN A 20 -1.748 -1.572 -4.181 1.00 0.00 C ATOM 389 CG ASN A 20 -2.987 -0.987 -4.862 1.00 0.00 C ATOM 390 OD1 ASN A 20 -4.074 -0.953 -4.309 1.00 0.00 O ATOM 391 ND2 ASN A 20 -2.763 -0.529 -6.090 1.00 0.00 N ATOM 0 H ASN A 20 0.004 -1.807 -2.406 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.827 -1.326 -2.336 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.943 -0.837 -4.189 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.395 -2.437 -4.742 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.526 -0.118 -6.628 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.828 -0.588 -6.494 1.00 0.00 H new ATOM 398 N ASP A 21 -1.600 -4.324 -3.090 1.00 0.00 N ATOM 399 CA ASP A 21 -1.904 -5.743 -3.145 1.00 0.00 C ATOM 400 C ASP A 21 -2.584 -6.165 -1.841 1.00 0.00 C ATOM 401 O ASP A 21 -3.699 -6.684 -1.857 1.00 0.00 O ATOM 402 CB ASP A 21 -0.629 -6.574 -3.305 1.00 0.00 C ATOM 403 CG ASP A 21 -0.014 -6.553 -4.706 1.00 0.00 C ATOM 404 OD1 ASP A 21 0.331 -5.486 -5.235 1.00 0.00 O ATOM 405 OD2 ASP A 21 0.107 -7.708 -5.265 1.00 0.00 O ATOM 0 H ASP A 21 -0.637 -4.085 -3.328 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.556 -5.916 -4.001 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.114 -6.213 -2.593 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.851 -7.607 -3.038 1.00 0.00 H new ATOM 411 N ALA A 22 -1.882 -5.928 -0.742 1.00 0.00 N ATOM 412 CA ALA A 22 -2.404 -6.276 0.568 1.00 0.00 C ATOM 413 C ALA A 22 -3.778 -5.631 0.755 1.00 0.00 C ATOM 414 O ALA A 22 -4.562 -6.062 1.599 1.00 0.00 O ATOM 415 CB ALA A 22 -1.407 -5.846 1.646 1.00 0.00 C ATOM 0 H ALA A 22 -0.957 -5.499 -0.732 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.533 -7.355 0.654 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.799 -6.107 2.629 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.457 -6.356 1.487 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.254 -4.768 1.591 1.00 0.00 H new ATOM 421 N ARG A 23 -4.028 -4.607 -0.048 1.00 0.00 N ATOM 422 CA ARG A 23 -5.295 -3.897 0.017 1.00 0.00 C ATOM 423 C ARG A 23 -6.300 -4.513 -0.958 1.00 0.00 C ATOM 424 O ARG A 23 -6.823 -3.825 -1.834 1.00 0.00 O ATOM 425 CB ARG A 23 -5.113 -2.415 -0.318 1.00 0.00 C ATOM 426 CG ARG A 23 -6.340 -1.603 0.104 1.00 0.00 C ATOM 427 CD ARG A 23 -7.024 -0.972 -1.109 1.00 0.00 C ATOM 428 NE ARG A 23 -8.014 0.035 -0.666 1.00 0.00 N ATOM 429 CZ ARG A 23 -7.703 1.302 -0.322 1.00 0.00 C ATOM 430 NH1 ARG A 23 -6.424 1.731 -0.367 1.00 0.00 N ATOM 431 NH2 ARG A 23 -8.669 2.117 0.060 1.00 0.00 N ATOM 0 H ARG A 23 -3.375 -4.252 -0.747 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.672 -3.985 1.036 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.227 -2.030 0.187 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.946 -2.298 -1.389 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.045 -2.248 0.628 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.041 -0.823 0.804 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.280 -0.503 -1.753 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.517 -1.743 -1.700 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.993 -0.247 -0.618 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.683 1.096 -0.663 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.198 2.691 -0.105 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.633 1.786 0.092 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.451 3.078 0.323 1.00 0.00 H new ATOM 444 N ASP A 24 -6.540 -5.803 -0.774 1.00 0.00 N ATOM 445 CA ASP A 24 -7.474 -6.520 -1.626 1.00 0.00 C ATOM 446 C ASP A 24 -8.169 -7.611 -0.810 1.00 0.00 C ATOM 447 O ASP A 24 -9.315 -7.445 -0.394 1.00 0.00 O ATOM 448 CB ASP A 24 -6.748 -7.193 -2.793 1.00 0.00 C ATOM 449 CG ASP A 24 -6.585 -6.323 -4.041 1.00 0.00 C ATOM 450 OD1 ASP A 24 -5.702 -5.454 -4.103 1.00 0.00 O ATOM 451 OD2 ASP A 24 -7.423 -6.569 -4.991 1.00 0.00 O ATOM 0 H ASP A 24 -6.104 -6.370 -0.047 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.196 -5.802 -2.015 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.760 -7.506 -2.455 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.292 -8.097 -3.067 1.00 0.00 H new ATOM 457 N ILE A 25 -7.446 -8.703 -0.604 1.00 0.00 N ATOM 458 CA ILE A 25 -7.978 -9.821 0.156 1.00 0.00 C ATOM 459 C ILE A 25 -6.827 -10.570 0.828 1.00 0.00 C ATOM 460 O ILE A 25 -6.772 -10.660 2.054 1.00 0.00 O ATOM 461 CB ILE A 25 -8.851 -10.706 -0.735 1.00 0.00 C ATOM 462 CG1 ILE A 25 -10.082 -9.943 -1.230 1.00 0.00 C ATOM 463 CG2 ILE A 25 -9.232 -12.002 -0.017 1.00 0.00 C ATOM 464 CD1 ILE A 25 -9.777 -9.197 -2.530 1.00 0.00 C ATOM 0 H ILE A 25 -6.496 -8.837 -0.951 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.632 -9.464 0.951 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.269 -10.983 -1.614 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.906 -10.639 -1.390 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.407 -9.235 -0.468 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -9.853 -12.612 -0.673 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.328 -12.553 0.244 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -9.787 -11.765 0.891 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -10.668 -8.663 -2.861 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -8.969 -8.485 -2.360 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -9.476 -9.911 -3.297 1.00 0.00 H new ATOM 476 N ILE A 26 -5.935 -11.089 -0.003 1.00 0.00 N ATOM 477 CA ILE A 26 -4.788 -11.827 0.496 1.00 0.00 C ATOM 478 C ILE A 26 -3.538 -11.406 -0.281 1.00 0.00 C ATOM 479 O ILE A 26 -2.781 -12.252 -0.754 1.00 0.00 O ATOM 480 CB ILE A 26 -5.059 -13.332 0.453 1.00 0.00 C ATOM 481 CG1 ILE A 26 -6.481 -13.646 0.921 1.00 0.00 C ATOM 482 CG2 ILE A 26 -4.009 -14.102 1.256 1.00 0.00 C ATOM 483 CD1 ILE A 26 -6.687 -13.220 2.376 1.00 0.00 C ATOM 0 H ILE A 26 -5.984 -11.013 -1.019 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.609 -11.588 1.544 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.979 -13.664 -0.582 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.199 -13.132 0.283 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.673 -14.714 0.821 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.225 -15.169 1.209 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.020 -13.913 0.837 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.032 -13.773 2.295 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.706 -13.455 2.683 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.984 -13.754 3.015 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.518 -12.147 2.468 1.00 0.00 H new ATOM 495 N GLN A 27 -3.361 -10.097 -0.388 1.00 0.00 N ATOM 496 CA GLN A 27 -2.216 -9.553 -1.099 1.00 0.00 C ATOM 497 C GLN A 27 -2.258 -9.971 -2.570 1.00 0.00 C ATOM 498 O GLN A 27 -1.309 -9.730 -3.315 1.00 0.00 O ATOM 499 CB GLN A 27 -0.905 -9.987 -0.441 1.00 0.00 C ATOM 500 CG GLN A 27 0.296 -9.343 -1.136 1.00 0.00 C ATOM 501 CD GLN A 27 1.530 -9.367 -0.231 1.00 0.00 C ATOM 502 OE1 GLN A 27 2.352 -8.465 -0.234 1.00 0.00 O ATOM 503 NE2 GLN A 27 1.613 -10.447 0.541 1.00 0.00 N ATOM 0 H GLN A 27 -3.991 -9.398 0.005 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.265 -8.465 -1.050 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.913 -9.708 0.613 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.815 -11.072 -0.483 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.511 -9.873 -2.064 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.057 -8.314 -1.404 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.890 -11.165 0.494 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.400 -10.558 1.180 1.00 0.00 H new ATOM 512 N ARG A 28 -3.366 -10.591 -2.945 1.00 0.00 N ATOM 513 CA ARG A 28 -3.543 -11.046 -4.314 1.00 0.00 C ATOM 514 C ARG A 28 -2.552 -12.166 -4.634 1.00 0.00 C ATOM 515 O ARG A 28 -1.748 -12.044 -5.556 1.00 0.00 O ATOM 516 CB ARG A 28 -3.343 -9.898 -5.305 1.00 0.00 C ATOM 517 CG ARG A 28 -4.286 -8.734 -4.995 1.00 0.00 C ATOM 518 CD ARG A 28 -4.921 -8.186 -6.274 1.00 0.00 C ATOM 519 NE ARG A 28 -4.031 -7.174 -6.887 1.00 0.00 N ATOM 520 CZ ARG A 28 -4.037 -6.854 -8.198 1.00 0.00 C ATOM 521 NH1 ARG A 28 -4.889 -7.468 -9.048 1.00 0.00 N ATOM 522 NH2 ARG A 28 -3.198 -5.935 -8.638 1.00 0.00 N ATOM 0 H ARG A 28 -4.151 -10.789 -2.325 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.562 -11.421 -4.410 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.310 -9.554 -5.264 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.521 -10.254 -6.320 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.067 -9.066 -4.311 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.736 -7.941 -4.489 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.101 -8.999 -6.978 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.890 -7.741 -6.047 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.371 -6.688 -6.280 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.533 -8.178 -8.700 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.888 -7.221 -10.038 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.557 -5.477 -7.990 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.191 -5.682 -9.626 1.00 0.00 H new ATOM 535 N MET A 29 -2.641 -13.233 -3.853 1.00 0.00 N ATOM 536 CA MET A 29 -1.761 -14.374 -4.042 1.00 0.00 C ATOM 537 C MET A 29 -2.388 -15.649 -3.476 1.00 0.00 C ATOM 538 O MET A 29 -2.350 -16.701 -4.113 1.00 0.00 O ATOM 539 CB MET A 29 -0.425 -14.110 -3.345 1.00 0.00 C ATOM 540 CG MET A 29 -0.632 -13.351 -2.033 1.00 0.00 C ATOM 541 SD MET A 29 0.947 -12.964 -1.295 1.00 0.00 S ATOM 542 CE MET A 29 1.778 -12.244 -2.702 1.00 0.00 C ATOM 0 H MET A 29 -3.309 -13.331 -3.088 1.00 0.00 H new ATOM 0 HA MET A 29 -1.602 -14.513 -5.111 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.079 -15.056 -3.146 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.225 -13.534 -4.004 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.191 -12.434 -2.218 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.226 -13.953 -1.345 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.582 -11.594 -2.356 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.194 -13.037 -3.323 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.066 -11.661 -3.286 1.00 0.00 H new ATOM 552 N HIS A 30 -2.952 -15.516 -2.284 1.00 0.00 N ATOM 553 CA HIS A 30 -3.587 -16.644 -1.625 1.00 0.00 C ATOM 554 C HIS A 30 -5.106 -16.531 -1.764 1.00 0.00 C ATOM 555 O HIS A 30 -5.848 -17.304 -1.160 1.00 0.00 O ATOM 556 CB HIS A 30 -3.131 -16.749 -0.169 1.00 0.00 C ATOM 557 CG HIS A 30 -2.781 -18.153 0.266 1.00 0.00 C ATOM 558 ND1 HIS A 30 -1.869 -18.941 -0.414 1.00 0.00 N ATOM 559 CD2 HIS A 30 -3.227 -18.898 1.317 1.00 0.00 C ATOM 560 CE1 HIS A 30 -1.780 -20.108 0.208 1.00 0.00 C ATOM 561 NE2 HIS A 30 -2.623 -20.079 1.281 1.00 0.00 N ATOM 0 H HIS A 30 -2.982 -14.643 -1.757 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.281 -17.572 -2.109 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.262 -16.108 -0.024 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.921 -16.366 0.477 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.950 -18.581 2.054 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.151 -20.936 -0.083 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.765 -20.840 1.946 1.00 0.00 H new ATOM 569 N LEU A 31 -5.525 -15.562 -2.564 1.00 0.00 N ATOM 570 CA LEU A 31 -6.943 -15.337 -2.790 1.00 0.00 C ATOM 571 C LEU A 31 -7.587 -16.634 -3.286 1.00 0.00 C ATOM 572 O LEU A 31 -6.978 -17.700 -3.214 1.00 0.00 O ATOM 573 CB LEU A 31 -7.154 -14.148 -3.730 1.00 0.00 C ATOM 574 CG LEU A 31 -7.651 -12.857 -3.076 1.00 0.00 C ATOM 575 CD1 LEU A 31 -6.845 -11.651 -3.561 1.00 0.00 C ATOM 576 CD2 LEU A 31 -9.152 -12.671 -3.301 1.00 0.00 C ATOM 0 H LEU A 31 -4.907 -14.923 -3.064 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.440 -15.069 -1.858 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.211 -13.937 -4.234 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.868 -14.441 -4.499 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.494 -12.937 -2.000 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.219 -10.747 -3.081 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.794 -11.789 -3.306 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -6.947 -11.556 -4.642 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.479 -11.746 -2.826 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.356 -12.622 -4.371 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.692 -13.513 -2.867 1.00 0.00 H new ATOM 588 N ARG A 32 -8.810 -16.500 -3.775 1.00 0.00 N ATOM 589 CA ARG A 32 -9.543 -17.647 -4.282 1.00 0.00 C ATOM 590 C ARG A 32 -10.502 -17.216 -5.394 1.00 0.00 C ATOM 591 O ARG A 32 -11.480 -17.906 -5.678 1.00 0.00 O ATOM 592 CB ARG A 32 -10.340 -18.327 -3.167 1.00 0.00 C ATOM 593 CG ARG A 32 -10.091 -19.837 -3.158 1.00 0.00 C ATOM 594 CD ARG A 32 -8.920 -20.194 -2.239 1.00 0.00 C ATOM 595 NE ARG A 32 -9.336 -21.231 -1.270 1.00 0.00 N ATOM 596 CZ ARG A 32 -8.476 -22.028 -0.599 1.00 0.00 C ATOM 597 NH1 ARG A 32 -7.144 -21.913 -0.790 1.00 0.00 N ATOM 598 NH2 ARG A 32 -8.958 -22.923 0.244 1.00 0.00 N ATOM 0 H ARG A 32 -9.312 -15.614 -3.831 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.816 -18.356 -4.679 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.059 -17.903 -2.203 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.403 -18.131 -3.304 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.990 -20.356 -2.825 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.881 -20.181 -4.171 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.079 -20.554 -2.831 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.579 -19.305 -1.709 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.334 -21.352 -1.098 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.781 -21.221 -1.445 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.501 -22.519 -0.279 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.966 -23.005 0.380 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.323 -23.533 0.759 1.00 0.00 H new ATOM 611 N GLN A 33 -10.188 -16.077 -5.994 1.00 0.00 N ATOM 612 CA GLN A 33 -11.009 -15.546 -7.068 1.00 0.00 C ATOM 613 C GLN A 33 -12.491 -15.771 -6.765 1.00 0.00 C ATOM 614 O GLN A 33 -13.211 -16.361 -7.570 1.00 0.00 O ATOM 615 CB GLN A 33 -10.623 -16.167 -8.412 1.00 0.00 C ATOM 616 CG GLN A 33 -9.700 -15.236 -9.201 1.00 0.00 C ATOM 617 CD GLN A 33 -8.636 -14.619 -8.292 1.00 0.00 C ATOM 618 OE1 GLN A 33 -8.637 -13.432 -8.009 1.00 0.00 O ATOM 619 NE2 GLN A 33 -7.730 -15.487 -7.851 1.00 0.00 N ATOM 0 H GLN A 33 -9.376 -15.507 -5.756 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.832 -14.473 -7.137 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -10.126 -17.123 -8.246 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.522 -16.372 -8.993 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -9.218 -15.792 -10.005 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -10.288 -14.445 -9.668 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -7.787 -16.468 -8.126 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.978 -15.172 -7.238 1.00 0.00 H new ATOM 628 N TYR A 34 -12.905 -15.292 -5.601 1.00 0.00 N ATOM 629 CA TYR A 34 -14.289 -15.435 -5.182 1.00 0.00 C ATOM 630 C TYR A 34 -15.226 -14.665 -6.114 1.00 0.00 C ATOM 631 O TYR A 34 -16.445 -14.808 -6.031 1.00 0.00 O ATOM 632 CB TYR A 34 -14.370 -14.826 -3.781 1.00 0.00 C ATOM 633 CG TYR A 34 -14.147 -15.834 -2.650 1.00 0.00 C ATOM 634 CD1 TYR A 34 -14.902 -16.988 -2.596 1.00 0.00 C ATOM 635 CD2 TYR A 34 -13.191 -15.589 -1.685 1.00 0.00 C ATOM 636 CE1 TYR A 34 -14.693 -17.936 -1.533 1.00 0.00 C ATOM 637 CE2 TYR A 34 -12.982 -16.537 -0.622 1.00 0.00 C ATOM 638 CZ TYR A 34 -13.742 -17.664 -0.599 1.00 0.00 C ATOM 639 OH TYR A 34 -13.545 -18.559 0.406 1.00 0.00 O ATOM 0 H TYR A 34 -12.306 -14.804 -4.935 1.00 0.00 H new ATOM 0 HA TYR A 34 -14.590 -16.483 -5.201 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -13.628 -14.032 -3.698 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -15.348 -14.363 -3.653 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -15.650 -17.180 -3.351 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -12.600 -14.686 -1.727 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -15.278 -18.842 -1.478 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -12.238 -16.357 0.140 1.00 0.00 H new ATOM 0 HH TYR A 34 -12.835 -18.235 0.998 1.00 0.00 H new ATOM 649 N GLU A 35 -14.622 -13.865 -6.980 1.00 0.00 N ATOM 650 CA GLU A 35 -15.388 -13.072 -7.927 1.00 0.00 C ATOM 651 C GLU A 35 -15.819 -13.935 -9.115 1.00 0.00 C ATOM 652 O GLU A 35 -15.613 -15.148 -9.113 1.00 0.00 O ATOM 653 CB GLU A 35 -14.589 -11.854 -8.395 1.00 0.00 C ATOM 654 CG GLU A 35 -15.520 -10.707 -8.791 1.00 0.00 C ATOM 655 CD GLU A 35 -15.313 -10.315 -10.255 1.00 0.00 C ATOM 656 OE1 GLU A 35 -16.168 -10.611 -11.104 1.00 0.00 O ATOM 657 OE2 GLU A 35 -14.220 -9.675 -10.499 1.00 0.00 O ATOM 0 H GLU A 35 -13.611 -13.749 -7.046 1.00 0.00 H new ATOM 0 HA GLU A 35 -16.284 -12.706 -7.425 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -13.920 -11.526 -7.599 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -13.964 -12.129 -9.244 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -16.557 -11.004 -8.633 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -15.334 -9.845 -8.150 1.00 0.00 H new ATOM 665 N LEU A 36 -16.409 -13.276 -10.101 1.00 0.00 N ATOM 666 CA LEU A 36 -16.870 -13.967 -11.293 1.00 0.00 C ATOM 667 C LEU A 36 -17.421 -15.340 -10.900 1.00 0.00 C ATOM 668 O LEU A 36 -17.472 -16.251 -11.724 1.00 0.00 O ATOM 669 CB LEU A 36 -15.758 -14.027 -12.342 1.00 0.00 C ATOM 670 CG LEU A 36 -14.537 -14.873 -11.976 1.00 0.00 C ATOM 671 CD1 LEU A 36 -13.758 -14.242 -10.821 1.00 0.00 C ATOM 672 CD2 LEU A 36 -14.942 -16.318 -11.673 1.00 0.00 C ATOM 0 H LEU A 36 -16.579 -12.270 -10.099 1.00 0.00 H new ATOM 0 HA LEU A 36 -17.687 -13.417 -11.760 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -16.180 -14.416 -13.269 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -15.423 -13.010 -12.546 1.00 0.00 H new ATOM 0 HG LEU A 36 -13.869 -14.899 -12.837 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -12.895 -14.864 -10.581 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -13.419 -13.247 -11.111 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -14.404 -14.164 -9.946 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -14.056 -16.898 -11.416 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -15.640 -16.332 -10.836 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -15.419 -16.754 -12.551 1.00 0.00 H new ATOM 684 N LEU A 37 -17.819 -15.443 -9.641 1.00 0.00 N ATOM 685 CA LEU A 37 -18.364 -16.689 -9.129 1.00 0.00 C ATOM 686 C LEU A 37 -19.834 -16.484 -8.759 1.00 0.00 C ATOM 687 O LEU A 37 -20.638 -16.072 -9.595 1.00 0.00 O ATOM 688 CB LEU A 37 -17.507 -17.214 -7.974 1.00 0.00 C ATOM 689 CG LEU A 37 -16.239 -17.973 -8.372 1.00 0.00 C ATOM 690 CD1 LEU A 37 -15.416 -18.349 -7.138 1.00 0.00 C ATOM 691 CD2 LEU A 37 -16.576 -19.192 -9.231 1.00 0.00 C ATOM 0 H LEU A 37 -17.775 -14.685 -8.960 1.00 0.00 H new ATOM 0 HA LEU A 37 -18.333 -17.462 -9.897 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -17.220 -16.370 -7.348 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -18.123 -17.871 -7.360 1.00 0.00 H new ATOM 0 HG LEU A 37 -15.622 -17.312 -8.981 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -14.520 -18.887 -7.448 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -15.128 -17.444 -6.603 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -16.012 -18.984 -6.483 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -15.657 -19.713 -9.500 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -17.224 -19.865 -8.669 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -17.088 -18.868 -10.137 1.00 0.00 H new TER 703 LEU A 37