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 Set 1.1: A 27 GLN : amide:sc= 0.586 K(o=0.65,f=-6.1!) USER MOD Set 1.2: A 34 TYR OH : rot -130:sc= 0.0608 USER MOD Set 2.1: A 2 GLN : amide:sc= -4.18 K(o=-11,f=-18!) USER MOD Set 2.2: A 8 GLN : amide:sc= -6.4! C(o=-11!,f=-12!) USER MOD Single : A 1 ARG N :NH3+ 147:sc= -6.61! (180deg=-8.02!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= 0.00958 K(o=0.0096,f=-1) USER MOD Single : A 12 MET CE :methyl -108:sc= -0.524 (180deg=-1.47!) USER MOD Single : A 13 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0246) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.132 K(o=-0.13,f=-1.7!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -1.53 X(o=-1.5,f=-1.5) USER MOD Single : A 33 GLN :FLIP amide:sc= -5.51! C(o=-8.9!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 5.807 10.987 -19.820 1.00 0.00 N ATOM 2 CA ARG A 1 6.015 9.992 -20.857 1.00 0.00 C ATOM 3 C ARG A 1 5.079 8.800 -20.645 1.00 0.00 C ATOM 4 O ARG A 1 5.296 7.988 -19.746 1.00 0.00 O ATOM 5 CB ARG A 1 7.464 9.499 -20.866 1.00 0.00 C ATOM 6 CG ARG A 1 7.952 9.257 -22.294 1.00 0.00 C ATOM 7 CD ARG A 1 9.477 9.140 -22.340 1.00 0.00 C ATOM 8 NE ARG A 1 9.903 8.564 -23.635 1.00 0.00 N ATOM 9 CZ ARG A 1 9.834 9.219 -24.814 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.355 10.480 -24.870 1.00 0.00 N ATOM 11 NH2 ARG A 1 10.241 8.608 -25.910 1.00 0.00 N ATOM 0 H1 ARG A 1 6.708 11.462 -19.609 1.00 0.00 H new ATOM 0 H2 ARG A 1 5.114 11.690 -20.147 1.00 0.00 H new ATOM 0 H3 ARG A 1 5.450 10.523 -18.960 1.00 0.00 H new ATOM 0 HA ARG A 1 5.798 10.463 -21.816 1.00 0.00 H new ATOM 0 HB2 ARG A 1 8.105 10.234 -20.379 1.00 0.00 H new ATOM 0 HB3 ARG A 1 7.542 8.577 -20.290 1.00 0.00 H new ATOM 0 HG2 ARG A 1 7.502 8.345 -22.686 1.00 0.00 H new ATOM 0 HG3 ARG A 1 7.627 10.075 -22.937 1.00 0.00 H new ATOM 0 HD2 ARG A 1 9.929 10.122 -22.203 1.00 0.00 H new ATOM 0 HD3 ARG A 1 9.826 8.512 -21.521 1.00 0.00 H new ATOM 0 HE ARG A 1 10.272 7.613 -23.637 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.042 10.945 -24.018 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.306 10.968 -25.764 1.00 0.00 H new ATOM 0 HH21 ARG A 1 10.601 7.655 -25.859 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.196 9.089 -26.809 1.00 0.00 H new ATOM 24 N GLN A 2 4.060 8.732 -21.489 1.00 0.00 N ATOM 25 CA GLN A 2 3.090 7.652 -21.404 1.00 0.00 C ATOM 26 C GLN A 2 2.491 7.585 -19.998 1.00 0.00 C ATOM 27 O GLN A 2 2.436 6.516 -19.394 1.00 0.00 O ATOM 28 CB GLN A 2 3.723 6.316 -21.796 1.00 0.00 C ATOM 29 CG GLN A 2 4.215 6.344 -23.244 1.00 0.00 C ATOM 30 CD GLN A 2 3.820 5.064 -23.983 1.00 0.00 C ATOM 31 OE1 GLN A 2 2.781 4.473 -23.742 1.00 0.00 O ATOM 32 NE2 GLN A 2 4.707 4.669 -24.893 1.00 0.00 N ATOM 0 H GLN A 2 3.885 9.406 -22.234 1.00 0.00 H new ATOM 0 HA GLN A 2 2.285 7.856 -22.110 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.557 6.096 -21.129 1.00 0.00 H new ATOM 0 HB3 GLN A 2 2.995 5.515 -21.671 1.00 0.00 H new ATOM 0 HG2 GLN A 2 3.795 7.209 -23.758 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.299 6.458 -23.261 1.00 0.00 H new ATOM 0 HE21 GLN A 2 5.558 5.211 -25.045 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.536 3.824 -25.439 1.00 0.00 H new ATOM 41 N ILE A 3 2.058 8.742 -19.519 1.00 0.00 N ATOM 42 CA ILE A 3 1.464 8.828 -18.195 1.00 0.00 C ATOM 43 C ILE A 3 -0.057 8.913 -18.327 1.00 0.00 C ATOM 44 O ILE A 3 -0.758 9.131 -17.340 1.00 0.00 O ATOM 45 CB ILE A 3 2.080 9.986 -17.406 1.00 0.00 C ATOM 46 CG1 ILE A 3 3.328 10.525 -18.108 1.00 0.00 C ATOM 47 CG2 ILE A 3 2.366 9.573 -15.961 1.00 0.00 C ATOM 48 CD1 ILE A 3 2.955 11.555 -19.176 1.00 0.00 C ATOM 0 H ILE A 3 2.106 9.627 -20.023 1.00 0.00 H new ATOM 0 HA ILE A 3 1.683 7.929 -17.620 1.00 0.00 H new ATOM 0 HB ILE A 3 1.356 10.800 -17.370 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.994 10.981 -17.375 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.875 9.702 -18.567 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.803 10.414 -15.422 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.436 9.276 -15.477 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.063 8.735 -15.953 1.00 0.00 H new ATOM 0 HD11 ILE A 3 3.860 11.922 -19.659 1.00 0.00 H new ATOM 0 HD12 ILE A 3 2.309 11.090 -19.921 1.00 0.00 H new ATOM 0 HD13 ILE A 3 2.429 12.388 -18.710 1.00 0.00 H new ATOM 60 N LYS A 4 -0.524 8.738 -19.554 1.00 0.00 N ATOM 61 CA LYS A 4 -1.949 8.792 -19.828 1.00 0.00 C ATOM 62 C LYS A 4 -2.292 7.787 -20.930 1.00 0.00 C ATOM 63 O LYS A 4 -3.305 7.929 -21.612 1.00 0.00 O ATOM 64 CB LYS A 4 -2.379 10.225 -20.149 1.00 0.00 C ATOM 65 CG LYS A 4 -3.861 10.437 -19.835 1.00 0.00 C ATOM 66 CD LYS A 4 -4.537 11.280 -20.920 1.00 0.00 C ATOM 67 CE LYS A 4 -4.374 12.773 -20.633 1.00 0.00 C ATOM 68 NZ LYS A 4 -3.845 13.475 -21.824 1.00 0.00 N ATOM 0 H LYS A 4 0.060 8.558 -20.371 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.517 8.503 -18.944 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.777 10.927 -19.571 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.193 10.437 -21.202 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.361 9.472 -19.755 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.965 10.931 -18.869 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.104 11.043 -21.892 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.597 11.030 -20.973 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.335 13.202 -20.348 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.698 12.916 -19.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.740 14.488 -21.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.919 13.077 -22.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.504 13.354 -22.619 1.00 0.00 H new ATOM 81 N ILE A 5 -1.427 6.793 -21.069 1.00 0.00 N ATOM 82 CA ILE A 5 -1.626 5.765 -22.075 1.00 0.00 C ATOM 83 C ILE A 5 -2.479 4.639 -21.487 1.00 0.00 C ATOM 84 O ILE A 5 -2.599 3.569 -22.083 1.00 0.00 O ATOM 85 CB ILE A 5 -0.280 5.291 -22.630 1.00 0.00 C ATOM 86 CG1 ILE A 5 0.585 6.478 -23.057 1.00 0.00 C ATOM 87 CG2 ILE A 5 -0.478 4.286 -23.767 1.00 0.00 C ATOM 88 CD1 ILE A 5 0.273 6.894 -24.496 1.00 0.00 C ATOM 0 H ILE A 5 -0.587 6.678 -20.502 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.173 6.168 -22.927 1.00 0.00 H new ATOM 0 HB ILE A 5 0.255 4.773 -21.834 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.412 7.319 -22.386 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.639 6.214 -22.971 1.00 0.00 H new ATOM 0 HG21 ILE A 5 0.494 3.966 -24.143 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -1.027 3.420 -23.396 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.042 4.755 -24.573 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.902 7.740 -24.775 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.471 6.058 -25.167 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.776 7.181 -24.573 1.00 0.00 H new ATOM 100 N TRP A 6 -3.050 4.919 -20.325 1.00 0.00 N ATOM 101 CA TRP A 6 -3.890 3.943 -19.650 1.00 0.00 C ATOM 102 C TRP A 6 -3.015 2.745 -19.277 1.00 0.00 C ATOM 103 O TRP A 6 -2.620 2.594 -18.122 1.00 0.00 O ATOM 104 CB TRP A 6 -5.091 3.559 -20.517 1.00 0.00 C ATOM 105 CG TRP A 6 -5.393 4.556 -21.637 1.00 0.00 C ATOM 106 CD1 TRP A 6 -4.982 4.512 -22.912 1.00 0.00 C ATOM 107 CD2 TRP A 6 -6.192 5.753 -21.532 1.00 0.00 C ATOM 108 NE1 TRP A 6 -5.456 5.590 -23.633 1.00 0.00 N ATOM 109 CE2 TRP A 6 -6.215 6.367 -22.768 1.00 0.00 C ATOM 110 CE3 TRP A 6 -6.874 6.298 -20.429 1.00 0.00 C ATOM 111 CZ2 TRP A 6 -6.904 7.560 -23.017 1.00 0.00 C ATOM 112 CZ3 TRP A 6 -7.558 7.490 -20.696 1.00 0.00 C ATOM 113 CH2 TRP A 6 -7.591 8.122 -21.933 1.00 0.00 C ATOM 0 H TRP A 6 -2.948 5.807 -19.834 1.00 0.00 H new ATOM 0 HA TRP A 6 -4.313 4.364 -18.738 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.910 2.578 -20.957 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.971 3.466 -19.880 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.359 3.732 -23.323 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.281 5.781 -24.620 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.870 5.834 -19.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.906 8.023 -23.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -8.098 7.951 -19.883 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -8.143 9.042 -22.058 1.00 0.00 H new ATOM 124 N PHE A 7 -2.737 1.921 -20.278 1.00 0.00 N ATOM 125 CA PHE A 7 -1.917 0.740 -20.070 1.00 0.00 C ATOM 126 C PHE A 7 -0.530 1.122 -19.548 1.00 0.00 C ATOM 127 O PHE A 7 0.224 0.264 -19.092 1.00 0.00 O ATOM 128 CB PHE A 7 -1.766 0.054 -21.429 1.00 0.00 C ATOM 129 CG PHE A 7 -2.871 -0.957 -21.740 1.00 0.00 C ATOM 130 CD1 PHE A 7 -4.174 -0.625 -21.535 1.00 0.00 C ATOM 131 CD2 PHE A 7 -2.551 -2.187 -22.225 1.00 0.00 C ATOM 132 CE1 PHE A 7 -5.200 -1.563 -21.825 1.00 0.00 C ATOM 133 CE2 PHE A 7 -3.577 -3.124 -22.514 1.00 0.00 C ATOM 134 CZ PHE A 7 -4.880 -2.792 -22.309 1.00 0.00 C ATOM 0 H PHE A 7 -3.066 2.049 -21.235 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.386 0.086 -19.335 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.753 0.815 -22.209 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.802 -0.454 -21.463 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.428 0.352 -21.152 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.517 -2.450 -22.390 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -6.235 -1.300 -21.661 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.323 -4.101 -22.897 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.660 -3.505 -22.531 1.00 0.00 H new ATOM 144 N GLN A 8 -0.235 2.411 -19.633 1.00 0.00 N ATOM 145 CA GLN A 8 1.049 2.916 -19.175 1.00 0.00 C ATOM 146 C GLN A 8 0.871 3.733 -17.894 1.00 0.00 C ATOM 147 O GLN A 8 1.703 4.580 -17.573 1.00 0.00 O ATOM 148 CB GLN A 8 1.731 3.746 -20.265 1.00 0.00 C ATOM 149 CG GLN A 8 3.252 3.720 -20.103 1.00 0.00 C ATOM 150 CD GLN A 8 3.935 3.304 -21.407 1.00 0.00 C ATOM 151 OE1 GLN A 8 3.389 2.576 -22.219 1.00 0.00 O ATOM 152 NE2 GLN A 8 5.157 3.806 -21.561 1.00 0.00 N ATOM 0 H GLN A 8 -0.862 3.121 -20.012 1.00 0.00 H new ATOM 0 HA GLN A 8 1.695 2.066 -18.954 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.460 3.357 -21.246 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.374 4.775 -20.220 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.606 4.706 -19.801 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.525 3.026 -19.308 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.555 4.410 -20.841 1.00 0.00 H new ATOM 0 HE22 GLN A 8 5.696 3.587 -22.399 1.00 0.00 H new ATOM 161 N ASN A 9 -0.219 3.450 -17.197 1.00 0.00 N ATOM 162 CA ASN A 9 -0.517 4.148 -15.957 1.00 0.00 C ATOM 163 C ASN A 9 -0.344 3.186 -14.780 1.00 0.00 C ATOM 164 O ASN A 9 -1.315 2.835 -14.113 1.00 0.00 O ATOM 165 CB ASN A 9 -1.960 4.656 -15.944 1.00 0.00 C ATOM 166 CG ASN A 9 -2.004 6.181 -15.820 1.00 0.00 C ATOM 167 OD1 ASN A 9 -2.374 6.736 -14.799 1.00 0.00 O ATOM 168 ND2 ASN A 9 -1.607 6.824 -16.915 1.00 0.00 N ATOM 0 H ASN A 9 -0.907 2.747 -17.467 1.00 0.00 H new ATOM 0 HA ASN A 9 0.164 4.995 -15.875 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.466 4.347 -16.859 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.501 4.204 -15.112 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.600 7.844 -16.933 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.309 6.297 -17.736 1.00 0.00 H new ATOM 175 N ARG A 10 0.901 2.786 -14.563 1.00 0.00 N ATOM 176 CA ARG A 10 1.213 1.870 -13.478 1.00 0.00 C ATOM 177 C ARG A 10 2.724 1.643 -13.394 1.00 0.00 C ATOM 178 O ARG A 10 3.269 1.465 -12.307 1.00 0.00 O ATOM 179 CB ARG A 10 0.512 0.524 -13.675 1.00 0.00 C ATOM 180 CG ARG A 10 0.411 0.170 -15.159 1.00 0.00 C ATOM 181 CD ARG A 10 1.692 -0.508 -15.650 1.00 0.00 C ATOM 182 NE ARG A 10 2.144 0.117 -16.913 1.00 0.00 N ATOM 183 CZ ARG A 10 2.856 -0.525 -17.863 1.00 0.00 C ATOM 184 NH1 ARG A 10 3.204 -1.819 -17.700 1.00 0.00 N ATOM 185 NH2 ARG A 10 3.207 0.131 -18.953 1.00 0.00 N ATOM 0 H ARG A 10 1.704 3.079 -15.119 1.00 0.00 H new ATOM 0 HA ARG A 10 0.857 2.320 -12.551 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.061 -0.256 -13.148 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.486 0.562 -13.238 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.440 -0.491 -15.322 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.228 1.074 -15.740 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.472 -0.422 -14.893 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.514 -1.572 -15.805 1.00 0.00 H new ATOM 0 HE ARG A 10 1.902 1.094 -17.076 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.929 -2.318 -16.854 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.742 -2.297 -18.423 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.940 1.109 -19.068 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.745 -0.340 -19.680 1.00 0.00 H new ATOM 198 N ARG A 11 3.358 1.657 -14.558 1.00 0.00 N ATOM 199 CA ARG A 11 4.795 1.454 -14.630 1.00 0.00 C ATOM 200 C ARG A 11 5.531 2.753 -14.292 1.00 0.00 C ATOM 201 O ARG A 11 6.427 3.172 -15.023 1.00 0.00 O ATOM 202 CB ARG A 11 5.216 0.987 -16.024 1.00 0.00 C ATOM 203 CG ARG A 11 6.673 0.518 -16.029 1.00 0.00 C ATOM 204 CD ARG A 11 6.883 -0.611 -17.039 1.00 0.00 C ATOM 205 NE ARG A 11 6.499 -1.908 -16.436 1.00 0.00 N ATOM 206 CZ ARG A 11 6.749 -3.107 -17.001 1.00 0.00 C ATOM 207 NH1 ARG A 11 7.387 -3.188 -18.188 1.00 0.00 N ATOM 208 NH2 ARG A 11 6.361 -4.203 -16.373 1.00 0.00 N ATOM 0 H ARG A 11 2.903 1.806 -15.458 1.00 0.00 H new ATOM 0 HA ARG A 11 5.058 0.683 -13.906 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.567 0.174 -16.350 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.090 1.801 -16.738 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.327 1.355 -16.273 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.952 0.176 -15.032 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.288 -0.426 -17.933 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.927 -0.641 -17.352 1.00 0.00 H new ATOM 0 HE ARG A 11 6.016 -1.894 -15.538 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.685 -2.338 -18.666 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.571 -4.100 -18.607 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.881 -4.134 -15.476 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.542 -5.118 -16.785 1.00 0.00 H new ATOM 221 N MET A 12 5.125 3.353 -13.182 1.00 0.00 N ATOM 222 CA MET A 12 5.736 4.595 -12.737 1.00 0.00 C ATOM 223 C MET A 12 6.175 4.497 -11.274 1.00 0.00 C ATOM 224 O MET A 12 6.679 5.465 -10.708 1.00 0.00 O ATOM 225 CB MET A 12 4.734 5.741 -12.894 1.00 0.00 C ATOM 226 CG MET A 12 5.333 6.883 -13.717 1.00 0.00 C ATOM 227 SD MET A 12 5.663 6.326 -15.381 1.00 0.00 S ATOM 228 CE MET A 12 7.448 6.332 -15.361 1.00 0.00 C ATOM 0 H MET A 12 4.381 3.003 -12.578 1.00 0.00 H new ATOM 0 HA MET A 12 6.618 4.785 -13.349 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.829 5.374 -13.379 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.442 6.111 -11.911 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.645 7.728 -13.737 1.00 0.00 H new ATOM 0 HG3 MET A 12 6.255 7.233 -13.252 1.00 0.00 H new ATOM 0 HE1 MET A 12 7.816 7.159 -15.968 1.00 0.00 H new ATOM 0 HE2 MET A 12 7.800 6.449 -14.336 1.00 0.00 H new ATOM 0 HE3 MET A 12 7.820 5.391 -15.767 1.00 0.00 H new ATOM 238 N LYS A 13 5.969 3.318 -10.706 1.00 0.00 N ATOM 239 CA LYS A 13 6.338 3.081 -9.320 1.00 0.00 C ATOM 240 C LYS A 13 5.958 1.650 -8.934 1.00 0.00 C ATOM 241 O LYS A 13 5.368 1.424 -7.879 1.00 0.00 O ATOM 242 CB LYS A 13 5.721 4.146 -8.412 1.00 0.00 C ATOM 243 CG LYS A 13 6.744 4.658 -7.395 1.00 0.00 C ATOM 244 CD LYS A 13 6.426 6.094 -6.972 1.00 0.00 C ATOM 245 CE LYS A 13 7.455 7.073 -7.541 1.00 0.00 C ATOM 246 NZ LYS A 13 8.746 6.939 -6.830 1.00 0.00 N ATOM 0 H LYS A 13 5.552 2.517 -11.180 1.00 0.00 H new ATOM 0 HA LYS A 13 7.417 3.171 -9.192 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.356 4.977 -9.016 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.860 3.729 -7.889 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.747 4.009 -6.519 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.744 4.615 -7.827 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.429 6.367 -7.318 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.416 6.163 -5.884 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.597 6.883 -8.605 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.085 8.094 -7.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.359 7.745 -7.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.577 6.924 -5.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.211 6.054 -7.118 1.00 0.00 H new ATOM 259 N TRP A 14 6.312 0.720 -9.809 1.00 0.00 N ATOM 260 CA TRP A 14 6.016 -0.683 -9.573 1.00 0.00 C ATOM 261 C TRP A 14 4.522 -0.805 -9.266 1.00 0.00 C ATOM 262 O TRP A 14 4.084 -1.797 -8.687 1.00 0.00 O ATOM 263 CB TRP A 14 6.902 -1.250 -8.463 1.00 0.00 C ATOM 264 CG TRP A 14 8.250 -0.539 -8.317 1.00 0.00 C ATOM 265 CD1 TRP A 14 8.913 -0.252 -7.189 1.00 0.00 C ATOM 266 CD2 TRP A 14 9.076 -0.033 -9.387 1.00 0.00 C ATOM 267 NE1 TRP A 14 10.101 0.400 -7.451 1.00 0.00 N ATOM 268 CE2 TRP A 14 10.203 0.536 -8.831 1.00 0.00 C ATOM 269 CE3 TRP A 14 8.877 -0.056 -10.778 1.00 0.00 C ATOM 270 CZ2 TRP A 14 11.220 1.126 -9.592 1.00 0.00 C ATOM 271 CZ3 TRP A 14 9.901 0.537 -11.525 1.00 0.00 C ATOM 272 CH2 TRP A 14 11.043 1.115 -10.981 1.00 0.00 C ATOM 0 H TRP A 14 6.802 0.911 -10.683 1.00 0.00 H new ATOM 0 HA TRP A 14 6.240 -1.279 -10.458 1.00 0.00 H new ATOM 0 HB2 TRP A 14 6.365 -1.187 -7.516 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.080 -2.307 -8.659 1.00 0.00 H new ATOM 0 HD1 TRP A 14 8.562 -0.500 -6.198 1.00 0.00 H new ATOM 0 HE1 TRP A 14 10.779 0.722 -6.760 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.003 -0.497 -11.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 12.093 1.565 -9.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 9.797 0.546 -12.600 1.00 0.00 H new ATOM 0 HH2 TRP A 14 11.790 1.553 -11.627 1.00 0.00 H new ATOM 283 N LYS A 15 3.782 0.217 -9.670 1.00 0.00 N ATOM 284 CA LYS A 15 2.347 0.236 -9.446 1.00 0.00 C ATOM 285 C LYS A 15 1.769 -1.147 -9.753 1.00 0.00 C ATOM 286 O LYS A 15 1.650 -1.530 -10.915 1.00 0.00 O ATOM 287 CB LYS A 15 1.694 1.366 -10.245 1.00 0.00 C ATOM 288 CG LYS A 15 0.461 1.909 -9.520 1.00 0.00 C ATOM 289 CD LYS A 15 -0.038 3.196 -10.179 1.00 0.00 C ATOM 290 CE LYS A 15 1.105 4.193 -10.371 1.00 0.00 C ATOM 291 NZ LYS A 15 0.596 5.583 -10.325 1.00 0.00 N ATOM 0 H LYS A 15 4.150 1.038 -10.151 1.00 0.00 H new ATOM 0 HA LYS A 15 2.128 0.449 -8.400 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.413 2.170 -10.399 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.409 1.001 -11.232 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.331 1.160 -9.530 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.704 2.102 -8.475 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.488 2.964 -11.144 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.817 3.645 -9.564 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.855 4.049 -9.594 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.597 4.011 -11.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.386 6.246 -10.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.103 5.722 -11.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.147 5.758 -9.403 1.00 0.00 H new ATOM 304 N LYS A 16 1.425 -1.858 -8.688 1.00 0.00 N ATOM 305 CA LYS A 16 0.863 -3.190 -8.829 1.00 0.00 C ATOM 306 C LYS A 16 0.932 -3.914 -7.482 1.00 0.00 C ATOM 307 O LYS A 16 0.088 -4.757 -7.183 1.00 0.00 O ATOM 308 CB LYS A 16 1.551 -3.946 -9.968 1.00 0.00 C ATOM 309 CG LYS A 16 1.439 -5.458 -9.770 1.00 0.00 C ATOM 310 CD LYS A 16 1.405 -6.187 -11.115 1.00 0.00 C ATOM 311 CE LYS A 16 0.589 -7.477 -11.020 1.00 0.00 C ATOM 312 NZ LYS A 16 -0.399 -7.547 -12.119 1.00 0.00 N ATOM 0 H LYS A 16 1.525 -1.536 -7.725 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.189 -3.130 -9.107 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.099 -3.666 -10.920 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.601 -3.659 -10.017 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.284 -5.815 -9.180 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.536 -5.688 -9.205 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.974 -5.535 -11.875 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.422 -6.418 -11.433 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.254 -8.339 -11.066 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.077 -7.520 -10.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.945 -8.429 -12.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.044 -6.734 -12.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.097 -7.528 -13.033 1.00 0.00 H new ATOM 325 N ARG A 17 1.945 -3.558 -6.707 1.00 0.00 N ATOM 326 CA ARG A 17 2.135 -4.161 -5.399 1.00 0.00 C ATOM 327 C ARG A 17 2.138 -3.085 -4.312 1.00 0.00 C ATOM 328 O ARG A 17 1.583 -3.286 -3.232 1.00 0.00 O ATOM 329 CB ARG A 17 3.451 -4.940 -5.338 1.00 0.00 C ATOM 330 CG ARG A 17 4.650 -4.006 -5.514 1.00 0.00 C ATOM 331 CD ARG A 17 5.074 -3.401 -4.175 1.00 0.00 C ATOM 332 NE ARG A 17 6.421 -3.888 -3.802 1.00 0.00 N ATOM 333 CZ ARG A 17 7.527 -3.706 -4.555 1.00 0.00 C ATOM 334 NH1 ARG A 17 7.454 -3.045 -5.730 1.00 0.00 N ATOM 335 NH2 ARG A 17 8.679 -4.185 -4.126 1.00 0.00 N ATOM 0 H ARG A 17 2.644 -2.859 -6.960 1.00 0.00 H new ATOM 0 HA ARG A 17 1.308 -4.851 -5.230 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.527 -5.459 -4.382 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.462 -5.703 -6.116 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.484 -4.557 -5.949 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.395 -3.209 -6.213 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.078 -2.313 -4.243 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.354 -3.669 -3.401 1.00 0.00 H new ATOM 0 HE ARG A 17 6.520 -4.393 -2.921 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.559 -2.679 -6.055 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.294 -2.912 -6.293 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.725 -4.684 -3.238 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.524 -4.056 -4.683 1.00 0.00 H new ATOM 348 N VAL A 18 2.766 -1.964 -4.636 1.00 0.00 N ATOM 349 CA VAL A 18 2.848 -0.856 -3.700 1.00 0.00 C ATOM 350 C VAL A 18 1.616 -0.867 -2.792 1.00 0.00 C ATOM 351 O VAL A 18 0.566 -0.341 -3.159 1.00 0.00 O ATOM 352 CB VAL A 18 3.016 0.461 -4.462 1.00 0.00 C ATOM 353 CG1 VAL A 18 2.025 0.552 -5.624 1.00 0.00 C ATOM 354 CG2 VAL A 18 2.873 1.660 -3.523 1.00 0.00 C ATOM 0 H VAL A 18 3.223 -1.800 -5.533 1.00 0.00 H new ATOM 0 HA VAL A 18 3.724 -0.961 -3.060 1.00 0.00 H new ATOM 0 HB VAL A 18 4.023 0.481 -4.879 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.165 1.497 -6.149 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.196 -0.275 -6.313 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.007 0.499 -5.239 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.997 2.583 -4.090 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.885 1.646 -3.063 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.635 1.607 -2.746 1.00 0.00 H new ATOM 364 N PHE A 19 1.785 -1.474 -1.627 1.00 0.00 N ATOM 365 CA PHE A 19 0.700 -1.562 -0.665 1.00 0.00 C ATOM 366 C PHE A 19 -0.650 -1.701 -1.372 1.00 0.00 C ATOM 367 O PHE A 19 -1.681 -1.300 -0.834 1.00 0.00 O ATOM 368 CB PHE A 19 0.709 -0.261 0.140 1.00 0.00 C ATOM 369 CG PHE A 19 2.074 0.094 0.734 1.00 0.00 C ATOM 370 CD1 PHE A 19 2.679 -0.759 1.602 1.00 0.00 C ATOM 371 CD2 PHE A 19 2.681 1.262 0.393 1.00 0.00 C ATOM 372 CE1 PHE A 19 3.946 -0.430 2.153 1.00 0.00 C ATOM 373 CE2 PHE A 19 3.946 1.592 0.945 1.00 0.00 C ATOM 374 CZ PHE A 19 4.553 0.738 1.813 1.00 0.00 C ATOM 0 H PHE A 19 2.657 -1.910 -1.327 1.00 0.00 H new ATOM 0 HA PHE A 19 0.838 -2.436 -0.028 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.381 0.555 -0.504 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.018 -0.341 0.948 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.197 -1.687 1.873 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.200 1.939 -0.298 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.427 -1.108 2.842 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.427 2.521 0.676 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.517 0.988 2.232 1.00 0.00 H new ATOM 384 N ASN A 20 -0.600 -2.270 -2.568 1.00 0.00 N ATOM 385 CA ASN A 20 -1.806 -2.467 -3.354 1.00 0.00 C ATOM 386 C ASN A 20 -2.318 -3.894 -3.145 1.00 0.00 C ATOM 387 O ASN A 20 -3.488 -4.096 -2.821 1.00 0.00 O ATOM 388 CB ASN A 20 -1.527 -2.279 -4.846 1.00 0.00 C ATOM 389 CG ASN A 20 -2.755 -1.719 -5.568 1.00 0.00 C ATOM 390 OD1 ASN A 20 -3.816 -1.540 -4.992 1.00 0.00 O ATOM 391 ND2 ASN A 20 -2.553 -1.454 -6.854 1.00 0.00 N ATOM 0 H ASN A 20 0.257 -2.601 -3.012 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.544 -1.733 -3.030 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.683 -1.603 -4.979 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.244 -3.234 -5.290 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.311 -1.077 -7.422 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.639 -1.628 -7.273 1.00 0.00 H new ATOM 398 N ASP A 21 -1.417 -4.846 -3.338 1.00 0.00 N ATOM 399 CA ASP A 21 -1.764 -6.247 -3.176 1.00 0.00 C ATOM 400 C ASP A 21 -2.424 -6.450 -1.810 1.00 0.00 C ATOM 401 O ASP A 21 -3.547 -6.943 -1.726 1.00 0.00 O ATOM 402 CB ASP A 21 -0.518 -7.133 -3.235 1.00 0.00 C ATOM 403 CG ASP A 21 0.664 -6.643 -2.396 1.00 0.00 C ATOM 404 OD1 ASP A 21 1.420 -7.445 -1.828 1.00 0.00 O ATOM 405 OD2 ASP A 21 0.798 -5.361 -2.339 1.00 0.00 O ATOM 0 H ASP A 21 -0.448 -4.674 -3.605 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.441 -6.522 -3.984 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.788 -8.136 -2.904 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.198 -7.215 -4.274 1.00 0.00 H new ATOM 411 N ALA A 22 -1.697 -6.059 -0.773 1.00 0.00 N ATOM 412 CA ALA A 22 -2.197 -6.192 0.584 1.00 0.00 C ATOM 413 C ALA A 22 -3.552 -5.490 0.694 1.00 0.00 C ATOM 414 O ALA A 22 -4.325 -5.765 1.612 1.00 0.00 O ATOM 415 CB ALA A 22 -1.168 -5.627 1.565 1.00 0.00 C ATOM 0 H ALA A 22 -0.765 -5.650 -0.846 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.347 -7.242 0.837 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.543 -5.727 2.583 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.232 -6.177 1.468 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.994 -4.574 1.344 1.00 0.00 H new ATOM 421 N ARG A 23 -3.801 -4.599 -0.254 1.00 0.00 N ATOM 422 CA ARG A 23 -5.050 -3.857 -0.275 1.00 0.00 C ATOM 423 C ARG A 23 -6.072 -4.565 -1.166 1.00 0.00 C ATOM 424 O ARG A 23 -6.673 -3.945 -2.042 1.00 0.00 O ATOM 425 CB ARG A 23 -4.834 -2.432 -0.791 1.00 0.00 C ATOM 426 CG ARG A 23 -4.548 -1.469 0.363 1.00 0.00 C ATOM 427 CD ARG A 23 -4.132 -0.094 -0.160 1.00 0.00 C ATOM 428 NE ARG A 23 -3.306 0.605 0.850 1.00 0.00 N ATOM 429 CZ ARG A 23 -3.806 1.210 1.948 1.00 0.00 C ATOM 430 NH1 ARG A 23 -5.135 1.207 2.187 1.00 0.00 N ATOM 431 NH2 ARG A 23 -2.976 1.804 2.785 1.00 0.00 N ATOM 0 H ARG A 23 -3.159 -4.374 -1.014 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.426 -3.809 0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.002 -2.419 -1.495 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.718 -2.101 -1.335 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.436 -1.371 0.988 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.758 -1.876 0.994 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.571 -0.204 -1.088 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.017 0.499 -0.391 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.296 0.631 0.707 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.769 0.745 1.535 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.505 1.667 3.019 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.973 1.801 2.597 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.337 2.266 3.620 1.00 0.00 H new ATOM 444 N ASP A 24 -6.241 -5.854 -0.910 1.00 0.00 N ATOM 445 CA ASP A 24 -7.181 -6.653 -1.677 1.00 0.00 C ATOM 446 C ASP A 24 -8.029 -7.492 -0.721 1.00 0.00 C ATOM 447 O ASP A 24 -9.195 -7.180 -0.482 1.00 0.00 O ATOM 448 CB ASP A 24 -6.449 -7.608 -2.623 1.00 0.00 C ATOM 449 CG ASP A 24 -6.138 -7.035 -4.007 1.00 0.00 C ATOM 450 OD1 ASP A 24 -6.873 -7.276 -4.978 1.00 0.00 O ATOM 451 OD2 ASP A 24 -5.077 -6.303 -4.070 1.00 0.00 O ATOM 0 H ASP A 24 -5.742 -6.365 -0.182 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.803 -5.974 -2.260 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.514 -7.914 -2.154 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.053 -8.507 -2.746 1.00 0.00 H new ATOM 457 N ILE A 25 -7.412 -8.543 -0.199 1.00 0.00 N ATOM 458 CA ILE A 25 -8.096 -9.430 0.726 1.00 0.00 C ATOM 459 C ILE A 25 -7.072 -10.061 1.672 1.00 0.00 C ATOM 460 O ILE A 25 -7.253 -10.044 2.887 1.00 0.00 O ATOM 461 CB ILE A 25 -8.940 -10.453 -0.037 1.00 0.00 C ATOM 462 CG1 ILE A 25 -9.542 -11.488 0.915 1.00 0.00 C ATOM 463 CG2 ILE A 25 -8.128 -11.108 -1.157 1.00 0.00 C ATOM 464 CD1 ILE A 25 -8.855 -12.845 0.756 1.00 0.00 C ATOM 0 H ILE A 25 -6.445 -8.800 -0.400 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.798 -8.869 1.343 1.00 0.00 H new ATOM 0 HB ILE A 25 -9.771 -9.927 -0.507 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -9.440 -11.143 1.944 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.609 -11.591 0.718 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -8.751 -11.831 -1.683 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -7.790 -10.343 -1.856 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.264 -11.617 -0.730 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.302 -13.562 1.444 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -8.980 -13.198 -0.268 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -7.793 -12.743 0.978 1.00 0.00 H new ATOM 476 N ILE A 26 -6.020 -10.603 1.076 1.00 0.00 N ATOM 477 CA ILE A 26 -4.967 -11.239 1.851 1.00 0.00 C ATOM 478 C ILE A 26 -3.621 -11.000 1.165 1.00 0.00 C ATOM 479 O ILE A 26 -2.681 -11.772 1.349 1.00 0.00 O ATOM 480 CB ILE A 26 -5.288 -12.718 2.078 1.00 0.00 C ATOM 481 CG1 ILE A 26 -5.813 -12.953 3.495 1.00 0.00 C ATOM 482 CG2 ILE A 26 -4.075 -13.596 1.763 1.00 0.00 C ATOM 483 CD1 ILE A 26 -7.272 -12.507 3.621 1.00 0.00 C ATOM 0 H ILE A 26 -5.874 -10.615 0.067 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.903 -10.795 2.844 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.082 -13.006 1.389 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.729 -14.010 3.747 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.199 -12.405 4.210 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.329 -14.642 1.932 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.786 -13.457 0.721 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.245 -13.315 2.411 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.620 -12.685 4.638 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.349 -11.444 3.392 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.887 -13.074 2.922 1.00 0.00 H new ATOM 495 N GLN A 27 -3.570 -9.927 0.389 1.00 0.00 N ATOM 496 CA GLN A 27 -2.354 -9.577 -0.325 1.00 0.00 C ATOM 497 C GLN A 27 -2.146 -10.519 -1.513 1.00 0.00 C ATOM 498 O GLN A 27 -1.063 -10.559 -2.094 1.00 0.00 O ATOM 499 CB GLN A 27 -1.143 -9.598 0.610 1.00 0.00 C ATOM 500 CG GLN A 27 0.081 -8.976 -0.063 1.00 0.00 C ATOM 501 CD GLN A 27 1.324 -9.843 0.149 1.00 0.00 C ATOM 502 OE1 GLN A 27 1.367 -10.715 1.001 1.00 0.00 O ATOM 503 NE2 GLN A 27 2.329 -9.556 -0.673 1.00 0.00 N ATOM 0 H GLN A 27 -4.351 -9.289 0.239 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.460 -8.561 -0.706 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.376 -9.052 1.524 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.920 -10.625 0.899 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.107 -8.859 -1.130 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.255 -7.979 0.342 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.226 -8.813 -1.364 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.203 -10.079 -0.613 1.00 0.00 H new ATOM 512 N ARG A 28 -3.201 -11.251 -1.838 1.00 0.00 N ATOM 513 CA ARG A 28 -3.147 -12.189 -2.946 1.00 0.00 C ATOM 514 C ARG A 28 -4.407 -13.058 -2.968 1.00 0.00 C ATOM 515 O ARG A 28 -4.713 -13.689 -3.979 1.00 0.00 O ATOM 516 CB ARG A 28 -1.916 -13.092 -2.845 1.00 0.00 C ATOM 517 CG ARG A 28 -1.707 -13.575 -1.408 1.00 0.00 C ATOM 518 CD ARG A 28 -0.304 -13.222 -0.911 1.00 0.00 C ATOM 519 NE ARG A 28 0.155 -14.234 0.068 1.00 0.00 N ATOM 520 CZ ARG A 28 1.332 -14.169 0.728 1.00 0.00 C ATOM 521 NH1 ARG A 28 2.179 -13.140 0.519 1.00 0.00 N ATOM 522 NH2 ARG A 28 1.640 -15.130 1.580 1.00 0.00 N ATOM 0 H ARG A 28 -4.098 -11.214 -1.354 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.084 -11.610 -3.867 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.034 -13.950 -3.507 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.033 -12.549 -3.182 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.453 -13.121 -0.756 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.854 -14.654 -1.358 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.388 -13.177 -1.752 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.310 -12.234 -0.450 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.455 -15.029 0.256 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.933 -12.403 -0.142 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.066 -13.099 1.022 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.994 -15.905 1.731 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.524 -15.098 2.087 1.00 0.00 H new ATOM 535 N MET A 29 -5.104 -13.062 -1.841 1.00 0.00 N ATOM 536 CA MET A 29 -6.323 -13.842 -1.717 1.00 0.00 C ATOM 537 C MET A 29 -6.008 -15.332 -1.573 1.00 0.00 C ATOM 538 O MET A 29 -6.777 -16.078 -0.968 1.00 0.00 O ATOM 539 CB MET A 29 -7.197 -13.623 -2.954 1.00 0.00 C ATOM 540 CG MET A 29 -6.920 -12.257 -3.585 1.00 0.00 C ATOM 541 SD MET A 29 -8.449 -11.519 -4.138 1.00 0.00 S ATOM 542 CE MET A 29 -8.324 -11.823 -5.892 1.00 0.00 C ATOM 0 H MET A 29 -4.847 -12.537 -1.005 1.00 0.00 H new ATOM 0 HA MET A 29 -6.853 -13.513 -0.823 1.00 0.00 H new ATOM 0 HB2 MET A 29 -7.005 -14.410 -3.683 1.00 0.00 H new ATOM 0 HB3 MET A 29 -8.249 -13.694 -2.678 1.00 0.00 H new ATOM 0 HG2 MET A 29 -6.433 -11.605 -2.860 1.00 0.00 H new ATOM 0 HG3 MET A 29 -6.235 -12.368 -4.426 1.00 0.00 H new ATOM 0 HE1 MET A 29 -9.205 -11.423 -6.394 1.00 0.00 H new ATOM 0 HE2 MET A 29 -7.431 -11.336 -6.283 1.00 0.00 H new ATOM 0 HE3 MET A 29 -8.260 -12.896 -6.072 1.00 0.00 H new ATOM 552 N HIS A 30 -4.876 -15.723 -2.138 1.00 0.00 N ATOM 553 CA HIS A 30 -4.449 -17.111 -2.080 1.00 0.00 C ATOM 554 C HIS A 30 -3.406 -17.373 -3.167 1.00 0.00 C ATOM 555 O HIS A 30 -2.639 -18.331 -3.078 1.00 0.00 O ATOM 556 CB HIS A 30 -5.651 -18.052 -2.173 1.00 0.00 C ATOM 557 CG HIS A 30 -6.045 -18.677 -0.855 1.00 0.00 C ATOM 558 ND1 HIS A 30 -5.124 -19.231 0.017 1.00 0.00 N ATOM 559 CD2 HIS A 30 -7.269 -18.829 -0.271 1.00 0.00 C ATOM 560 CE1 HIS A 30 -5.775 -19.693 1.075 1.00 0.00 C ATOM 561 NE2 HIS A 30 -7.104 -19.443 0.893 1.00 0.00 N ATOM 0 H HIS A 30 -4.240 -15.102 -2.639 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.978 -17.311 -1.118 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.502 -17.499 -2.570 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.425 -18.845 -2.886 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.212 -18.504 -0.686 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.332 -20.181 1.930 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.849 -19.688 1.545 1.00 0.00 H new ATOM 569 N LEU A 31 -3.410 -16.506 -4.169 1.00 0.00 N ATOM 570 CA LEU A 31 -2.472 -16.632 -5.272 1.00 0.00 C ATOM 571 C LEU A 31 -1.044 -16.647 -4.723 1.00 0.00 C ATOM 572 O LEU A 31 -0.838 -16.827 -3.524 1.00 0.00 O ATOM 573 CB LEU A 31 -2.720 -15.538 -6.312 1.00 0.00 C ATOM 574 CG LEU A 31 -3.346 -15.996 -7.631 1.00 0.00 C ATOM 575 CD1 LEU A 31 -4.555 -15.130 -7.994 1.00 0.00 C ATOM 576 CD2 LEU A 31 -2.304 -16.024 -8.752 1.00 0.00 C ATOM 0 H LEU A 31 -4.048 -15.713 -4.240 1.00 0.00 H new ATOM 0 HA LEU A 31 -2.622 -17.577 -5.794 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -3.368 -14.783 -5.868 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.770 -15.052 -6.533 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.707 -17.016 -7.502 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.981 -15.477 -8.935 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.305 -15.204 -7.207 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.241 -14.092 -8.099 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.775 -16.353 -9.678 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.891 -15.025 -8.890 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.503 -16.714 -8.487 1.00 0.00 H new ATOM 588 N ARG A 32 -0.095 -16.456 -5.628 1.00 0.00 N ATOM 589 CA ARG A 32 1.307 -16.446 -5.249 1.00 0.00 C ATOM 590 C ARG A 32 2.194 -16.437 -6.496 1.00 0.00 C ATOM 591 O ARG A 32 2.669 -17.485 -6.932 1.00 0.00 O ATOM 592 CB ARG A 32 1.656 -17.666 -4.393 1.00 0.00 C ATOM 593 CG ARG A 32 2.364 -17.246 -3.104 1.00 0.00 C ATOM 594 CD ARG A 32 3.872 -17.114 -3.325 1.00 0.00 C ATOM 595 NE ARG A 32 4.447 -18.427 -3.692 1.00 0.00 N ATOM 596 CZ ARG A 32 5.643 -18.588 -4.296 1.00 0.00 C ATOM 597 NH1 ARG A 32 6.404 -17.516 -4.607 1.00 0.00 N ATOM 598 NH2 ARG A 32 6.060 -19.808 -4.579 1.00 0.00 N ATOM 0 H ARG A 32 -0.270 -16.307 -6.622 1.00 0.00 H new ATOM 0 HA ARG A 32 1.485 -15.543 -4.665 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.747 -18.217 -4.150 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.296 -18.342 -4.960 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.959 -16.296 -2.756 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.170 -17.981 -2.322 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.070 -16.388 -4.113 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.349 -16.739 -2.419 1.00 0.00 H new ATOM 0 HE ARG A 32 3.905 -19.263 -3.475 1.00 0.00 H new ATOM 0 HH11 ARG A 32 6.076 -16.576 -4.385 1.00 0.00 H new ATOM 0 HH12 ARG A 32 7.307 -17.647 -5.063 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.480 -20.613 -4.341 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.962 -19.946 -5.035 1.00 0.00 H new ATOM 611 N GLN A 33 2.390 -15.242 -7.035 1.00 0.00 N ATOM 612 CA GLN A 33 3.211 -15.082 -8.223 1.00 0.00 C ATOM 613 C GLN A 33 4.264 -13.996 -7.999 1.00 0.00 C ATOM 614 O GLN A 33 4.253 -12.967 -8.673 1.00 0.00 O ATOM 615 CB GLN A 33 2.348 -14.766 -9.446 1.00 0.00 C ATOM 616 CG GLN A 33 2.121 -16.019 -10.297 1.00 0.00 C ATOM 617 CD GLN A 33 1.607 -17.177 -9.439 1.00 0.00 C ATOM 618 OE1 GLN A 33 0.568 -16.862 -8.671 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 2.120 -18.283 -9.473 1.00 0.00 N flip ATOM 0 H GLN A 33 1.994 -14.376 -6.670 1.00 0.00 H new ATOM 0 HA GLN A 33 3.725 -16.024 -8.415 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.388 -14.362 -9.124 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.832 -13.996 -10.048 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.403 -15.801 -11.088 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.053 -16.307 -10.783 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.916 -18.457 -10.086 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.753 -19.034 -8.888 1.00 0.00 H new ATOM 628 N TYR A 34 5.149 -14.261 -7.049 1.00 0.00 N ATOM 629 CA TYR A 34 6.207 -13.318 -6.728 1.00 0.00 C ATOM 630 C TYR A 34 7.302 -13.337 -7.797 1.00 0.00 C ATOM 631 O TYR A 34 8.482 -13.473 -7.479 1.00 0.00 O ATOM 632 CB TYR A 34 6.800 -13.789 -5.398 1.00 0.00 C ATOM 633 CG TYR A 34 6.073 -13.248 -4.166 1.00 0.00 C ATOM 634 CD1 TYR A 34 5.665 -11.930 -4.129 1.00 0.00 C ATOM 635 CD2 TYR A 34 5.826 -14.077 -3.091 1.00 0.00 C ATOM 636 CE1 TYR A 34 4.980 -11.421 -2.969 1.00 0.00 C ATOM 637 CE2 TYR A 34 5.141 -13.568 -1.931 1.00 0.00 C ATOM 638 CZ TYR A 34 4.752 -12.265 -1.928 1.00 0.00 C ATOM 639 OH TYR A 34 4.105 -11.783 -0.831 1.00 0.00 O ATOM 0 H TYR A 34 5.155 -15.115 -6.491 1.00 0.00 H new ATOM 0 HA TYR A 34 5.814 -12.303 -6.675 1.00 0.00 H new ATOM 0 HB2 TYR A 34 6.781 -14.878 -5.369 1.00 0.00 H new ATOM 0 HB3 TYR A 34 7.846 -13.487 -5.351 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.859 -11.281 -4.970 1.00 0.00 H new ATOM 0 HD2 TYR A 34 6.146 -15.108 -3.120 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.655 -10.392 -2.927 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.941 -14.206 -1.083 1.00 0.00 H new ATOM 0 HH TYR A 34 4.610 -12.017 -0.024 1.00 0.00 H new ATOM 649 N GLU A 35 6.870 -13.199 -9.042 1.00 0.00 N ATOM 650 CA GLU A 35 7.799 -13.198 -10.159 1.00 0.00 C ATOM 651 C GLU A 35 8.818 -12.067 -10.003 1.00 0.00 C ATOM 652 O GLU A 35 9.039 -11.575 -8.897 1.00 0.00 O ATOM 653 CB GLU A 35 7.054 -13.084 -11.490 1.00 0.00 C ATOM 654 CG GLU A 35 7.644 -14.037 -12.532 1.00 0.00 C ATOM 655 CD GLU A 35 6.995 -13.824 -13.901 1.00 0.00 C ATOM 656 OE1 GLU A 35 7.271 -12.815 -14.568 1.00 0.00 O ATOM 657 OE2 GLU A 35 6.177 -14.752 -14.267 1.00 0.00 O ATOM 0 H GLU A 35 5.890 -13.087 -9.302 1.00 0.00 H new ATOM 0 HA GLU A 35 8.336 -14.146 -10.160 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.998 -13.311 -11.341 1.00 0.00 H new ATOM 0 HB3 GLU A 35 7.111 -12.059 -11.856 1.00 0.00 H new ATOM 0 HG2 GLU A 35 8.720 -13.878 -12.607 1.00 0.00 H new ATOM 0 HG3 GLU A 35 7.496 -15.068 -12.212 1.00 0.00 H new ATOM 665 N LEU A 36 9.410 -11.687 -11.125 1.00 0.00 N ATOM 666 CA LEU A 36 10.400 -10.624 -11.126 1.00 0.00 C ATOM 667 C LEU A 36 9.896 -9.464 -10.266 1.00 0.00 C ATOM 668 O LEU A 36 10.691 -8.695 -9.726 1.00 0.00 O ATOM 669 CB LEU A 36 10.751 -10.219 -12.559 1.00 0.00 C ATOM 670 CG LEU A 36 9.663 -9.471 -13.330 1.00 0.00 C ATOM 671 CD1 LEU A 36 8.402 -10.326 -13.469 1.00 0.00 C ATOM 672 CD2 LEU A 36 9.368 -8.115 -12.686 1.00 0.00 C ATOM 0 H LEU A 36 9.223 -12.096 -12.040 1.00 0.00 H new ATOM 0 HA LEU A 36 11.332 -10.971 -10.680 1.00 0.00 H new ATOM 0 HB2 LEU A 36 11.643 -9.594 -12.530 1.00 0.00 H new ATOM 0 HB3 LEU A 36 11.010 -11.119 -13.117 1.00 0.00 H new ATOM 0 HG LEU A 36 10.032 -9.276 -14.337 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.644 -9.770 -14.021 1.00 0.00 H new ATOM 0 HD12 LEU A 36 8.642 -11.244 -14.006 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.020 -10.574 -12.479 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.591 -7.604 -13.254 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.029 -8.265 -11.661 1.00 0.00 H new ATOM 0 HD23 LEU A 36 10.274 -7.509 -12.684 1.00 0.00 H new ATOM 684 N LEU A 37 8.579 -9.372 -10.165 1.00 0.00 N ATOM 685 CA LEU A 37 7.959 -8.318 -9.379 1.00 0.00 C ATOM 686 C LEU A 37 8.784 -8.079 -8.114 1.00 0.00 C ATOM 687 O LEU A 37 8.941 -6.940 -7.676 1.00 0.00 O ATOM 688 CB LEU A 37 6.491 -8.649 -9.102 1.00 0.00 C ATOM 689 CG LEU A 37 5.460 -7.756 -9.795 1.00 0.00 C ATOM 690 CD1 LEU A 37 4.039 -8.265 -9.546 1.00 0.00 C ATOM 691 CD2 LEU A 37 5.628 -6.295 -9.373 1.00 0.00 C ATOM 0 H LEU A 37 7.923 -10.010 -10.615 1.00 0.00 H new ATOM 0 HA LEU A 37 7.951 -7.382 -9.937 1.00 0.00 H new ATOM 0 HB2 LEU A 37 6.309 -9.681 -9.402 1.00 0.00 H new ATOM 0 HB3 LEU A 37 6.324 -8.596 -8.026 1.00 0.00 H new ATOM 0 HG LEU A 37 5.635 -7.802 -10.870 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.325 -7.613 -10.049 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.942 -9.278 -9.936 1.00 0.00 H new ATOM 0 HD13 LEU A 37 3.836 -8.267 -8.475 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.883 -5.682 -9.880 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.495 -6.210 -8.295 1.00 0.00 H new ATOM 0 HD23 LEU A 37 6.626 -5.951 -9.643 1.00 0.00 H new TER 703 LEU A 37