USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=6 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+ -114:sc= 0.114 (180deg=-0.0119) USER MOD Single : A 2 GLN : amide:sc= -0.332 K(o=-0.33,f=-2!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc=-0.00481 X(o=-0.0048,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.0162 X(o=-0.016,f=-0.002) USER MOD Single : A 12 MET CE :methyl -164:sc= 0 (180deg=-0.174) USER MOD Single : A 13 LYS NZ :NH3+ 132:sc= 0.156 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.106) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0549 K(o=-0.055,f=-1.5!) USER MOD Single : A 27 GLN : amide:sc= -4.87! C(o=-4.9!,f=-7.5!) USER MOD Single : A 29 MET CE :methyl -116:sc= -0.2 (180deg=-1.42) USER MOD Single : A 30 HIS : no HD1:sc= -14.4! C(o=-14!,f=-21!) USER MOD Single : A 33 GLN : amide:sc= -12.2! C(o=-12!,f=-11!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 32.693 -23.648 0.404 1.00 0.00 N ATOM 2 CA ARG A 1 31.553 -23.973 -0.435 1.00 0.00 C ATOM 3 C ARG A 1 30.412 -22.983 -0.189 1.00 0.00 C ATOM 4 O ARG A 1 30.458 -22.201 0.759 1.00 0.00 O ATOM 5 CB ARG A 1 31.053 -25.393 -0.161 1.00 0.00 C ATOM 6 CG ARG A 1 31.936 -26.429 -0.861 1.00 0.00 C ATOM 7 CD ARG A 1 31.448 -26.689 -2.288 1.00 0.00 C ATOM 8 NE ARG A 1 32.148 -27.864 -2.855 1.00 0.00 N ATOM 9 CZ ARG A 1 31.658 -28.626 -3.856 1.00 0.00 C ATOM 10 NH1 ARG A 1 30.460 -28.342 -4.410 1.00 0.00 N ATOM 11 NH2 ARG A 1 32.368 -29.652 -4.286 1.00 0.00 N ATOM 0 H1 ARG A 1 33.489 -23.347 -0.194 1.00 0.00 H new ATOM 0 H2 ARG A 1 32.437 -22.878 1.054 1.00 0.00 H new ATOM 0 H3 ARG A 1 32.970 -24.487 0.953 1.00 0.00 H new ATOM 0 HA ARG A 1 31.878 -23.908 -1.473 1.00 0.00 H new ATOM 0 HB2 ARG A 1 31.048 -25.580 0.913 1.00 0.00 H new ATOM 0 HB3 ARG A 1 30.024 -25.493 -0.507 1.00 0.00 H new ATOM 0 HG2 ARG A 1 32.967 -26.077 -0.884 1.00 0.00 H new ATOM 0 HG3 ARG A 1 31.929 -27.360 -0.295 1.00 0.00 H new ATOM 0 HD2 ARG A 1 30.372 -26.862 -2.288 1.00 0.00 H new ATOM 0 HD3 ARG A 1 31.630 -25.812 -2.909 1.00 0.00 H new ATOM 0 HE ARG A 1 33.057 -28.113 -2.465 1.00 0.00 H new ATOM 0 HH11 ARG A 1 29.918 -27.547 -4.073 1.00 0.00 H new ATOM 0 HH12 ARG A 1 30.097 -28.923 -5.166 1.00 0.00 H new ATOM 0 HH21 ARG A 1 33.273 -29.859 -3.863 1.00 0.00 H new ATOM 0 HH22 ARG A 1 32.012 -30.238 -5.041 1.00 0.00 H new ATOM 24 N GLN A 2 29.417 -23.048 -1.061 1.00 0.00 N ATOM 25 CA GLN A 2 28.267 -22.167 -0.951 1.00 0.00 C ATOM 26 C GLN A 2 28.723 -20.719 -0.764 1.00 0.00 C ATOM 27 O GLN A 2 28.239 -20.022 0.126 1.00 0.00 O ATOM 28 CB GLN A 2 27.349 -22.604 0.193 1.00 0.00 C ATOM 29 CG GLN A 2 26.609 -23.895 -0.161 1.00 0.00 C ATOM 30 CD GLN A 2 26.091 -24.593 1.099 1.00 0.00 C ATOM 31 OE1 GLN A 2 26.525 -24.331 2.208 1.00 0.00 O ATOM 32 NE2 GLN A 2 25.142 -25.495 0.865 1.00 0.00 N ATOM 0 H GLN A 2 29.383 -23.697 -1.847 1.00 0.00 H new ATOM 0 HA GLN A 2 27.696 -22.231 -1.877 1.00 0.00 H new ATOM 0 HB2 GLN A 2 27.937 -22.754 1.099 1.00 0.00 H new ATOM 0 HB3 GLN A 2 26.629 -21.815 0.408 1.00 0.00 H new ATOM 0 HG2 GLN A 2 25.775 -23.670 -0.825 1.00 0.00 H new ATOM 0 HG3 GLN A 2 27.277 -24.564 -0.703 1.00 0.00 H new ATOM 0 HE21 GLN A 2 24.824 -25.665 -0.089 1.00 0.00 H new ATOM 0 HE22 GLN A 2 24.732 -26.016 1.640 1.00 0.00 H new ATOM 41 N ILE A 3 29.650 -20.309 -1.618 1.00 0.00 N ATOM 42 CA ILE A 3 30.178 -18.957 -1.558 1.00 0.00 C ATOM 43 C ILE A 3 29.602 -18.138 -2.716 1.00 0.00 C ATOM 44 O ILE A 3 30.101 -17.057 -3.024 1.00 0.00 O ATOM 45 CB ILE A 3 31.707 -18.980 -1.522 1.00 0.00 C ATOM 46 CG1 ILE A 3 32.231 -20.406 -1.348 1.00 0.00 C ATOM 47 CG2 ILE A 3 32.244 -18.036 -0.444 1.00 0.00 C ATOM 48 CD1 ILE A 3 32.244 -21.153 -2.684 1.00 0.00 C ATOM 0 H ILE A 3 30.049 -20.890 -2.355 1.00 0.00 H new ATOM 0 HA ILE A 3 29.868 -18.467 -0.635 1.00 0.00 H new ATOM 0 HB ILE A 3 32.076 -18.617 -2.481 1.00 0.00 H new ATOM 0 HG12 ILE A 3 33.238 -20.379 -0.933 1.00 0.00 H new ATOM 0 HG13 ILE A 3 31.606 -20.942 -0.634 1.00 0.00 H new ATOM 0 HG21 ILE A 3 33.333 -18.071 -0.439 1.00 0.00 H new ATOM 0 HG22 ILE A 3 31.915 -17.018 -0.655 1.00 0.00 H new ATOM 0 HG23 ILE A 3 31.867 -18.345 0.531 1.00 0.00 H new ATOM 0 HD11 ILE A 3 32.621 -22.164 -2.532 1.00 0.00 H new ATOM 0 HD12 ILE A 3 31.231 -21.200 -3.085 1.00 0.00 H new ATOM 0 HD13 ILE A 3 32.889 -20.628 -3.388 1.00 0.00 H new ATOM 60 N LYS A 4 28.559 -18.684 -3.324 1.00 0.00 N ATOM 61 CA LYS A 4 27.911 -18.019 -4.441 1.00 0.00 C ATOM 62 C LYS A 4 26.898 -17.004 -3.905 1.00 0.00 C ATOM 63 O LYS A 4 26.041 -16.526 -4.646 1.00 0.00 O ATOM 64 CB LYS A 4 27.303 -19.046 -5.398 1.00 0.00 C ATOM 65 CG LYS A 4 28.335 -19.514 -6.426 1.00 0.00 C ATOM 66 CD LYS A 4 27.656 -20.216 -7.604 1.00 0.00 C ATOM 67 CE LYS A 4 28.224 -19.723 -8.937 1.00 0.00 C ATOM 68 NZ LYS A 4 27.240 -19.920 -10.024 1.00 0.00 N ATOM 0 H LYS A 4 28.147 -19.580 -3.064 1.00 0.00 H new ATOM 0 HA LYS A 4 28.641 -17.464 -5.029 1.00 0.00 H new ATOM 0 HB2 LYS A 4 26.934 -19.902 -4.833 1.00 0.00 H new ATOM 0 HB3 LYS A 4 26.446 -18.609 -5.910 1.00 0.00 H new ATOM 0 HG2 LYS A 4 28.907 -18.659 -6.788 1.00 0.00 H new ATOM 0 HG3 LYS A 4 29.043 -20.194 -5.952 1.00 0.00 H new ATOM 0 HD2 LYS A 4 27.797 -21.294 -7.521 1.00 0.00 H new ATOM 0 HD3 LYS A 4 26.582 -20.032 -7.572 1.00 0.00 H new ATOM 0 HE2 LYS A 4 28.483 -18.667 -8.860 1.00 0.00 H new ATOM 0 HE3 LYS A 4 29.143 -20.261 -9.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 27.641 -19.580 -10.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 27.013 -20.931 -10.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 26.373 -19.387 -9.809 1.00 0.00 H new ATOM 81 N ILE A 5 27.031 -16.705 -2.621 1.00 0.00 N ATOM 82 CA ILE A 5 26.139 -15.756 -1.977 1.00 0.00 C ATOM 83 C ILE A 5 24.834 -15.668 -2.772 1.00 0.00 C ATOM 84 O ILE A 5 24.538 -14.637 -3.372 1.00 0.00 O ATOM 85 CB ILE A 5 26.836 -14.407 -1.789 1.00 0.00 C ATOM 86 CG1 ILE A 5 27.826 -14.461 -0.624 1.00 0.00 C ATOM 87 CG2 ILE A 5 25.815 -13.281 -1.622 1.00 0.00 C ATOM 88 CD1 ILE A 5 27.207 -13.882 0.649 1.00 0.00 C ATOM 0 H ILE A 5 27.743 -17.103 -2.009 1.00 0.00 H new ATOM 0 HA ILE A 5 25.880 -16.097 -0.975 1.00 0.00 H new ATOM 0 HB ILE A 5 27.410 -14.189 -2.690 1.00 0.00 H new ATOM 0 HG12 ILE A 5 28.130 -15.493 -0.448 1.00 0.00 H new ATOM 0 HG13 ILE A 5 28.726 -13.903 -0.881 1.00 0.00 H new ATOM 0 HG21 ILE A 5 26.337 -12.333 -1.490 1.00 0.00 H new ATOM 0 HG22 ILE A 5 25.184 -13.227 -2.509 1.00 0.00 H new ATOM 0 HG23 ILE A 5 25.195 -13.479 -0.747 1.00 0.00 H new ATOM 0 HD11 ILE A 5 27.932 -13.933 1.462 1.00 0.00 H new ATOM 0 HD12 ILE A 5 26.926 -12.843 0.477 1.00 0.00 H new ATOM 0 HD13 ILE A 5 26.321 -14.457 0.917 1.00 0.00 H new ATOM 100 N TRP A 6 24.091 -16.765 -2.753 1.00 0.00 N ATOM 101 CA TRP A 6 22.827 -16.825 -3.465 1.00 0.00 C ATOM 102 C TRP A 6 21.804 -15.997 -2.683 1.00 0.00 C ATOM 103 O TRP A 6 20.988 -15.292 -3.274 1.00 0.00 O ATOM 104 CB TRP A 6 22.385 -18.274 -3.678 1.00 0.00 C ATOM 105 CG TRP A 6 22.116 -19.040 -2.381 1.00 0.00 C ATOM 106 CD1 TRP A 6 21.023 -18.995 -1.608 1.00 0.00 C ATOM 107 CD2 TRP A 6 23.007 -19.973 -1.733 1.00 0.00 C ATOM 108 NE1 TRP A 6 21.143 -19.828 -0.514 1.00 0.00 N ATOM 109 CE2 TRP A 6 22.387 -20.442 -0.593 1.00 0.00 C ATOM 110 CE3 TRP A 6 24.294 -20.407 -2.100 1.00 0.00 C ATOM 111 CZ2 TRP A 6 22.979 -21.368 0.274 1.00 0.00 C ATOM 112 CZ3 TRP A 6 24.870 -21.333 -1.223 1.00 0.00 C ATOM 113 CH2 TRP A 6 24.260 -21.814 -0.070 1.00 0.00 C ATOM 0 H TRP A 6 24.341 -17.619 -2.255 1.00 0.00 H new ATOM 0 HA TRP A 6 22.927 -16.402 -4.464 1.00 0.00 H new ATOM 0 HB2 TRP A 6 21.481 -18.281 -4.286 1.00 0.00 H new ATOM 0 HB3 TRP A 6 23.155 -18.798 -4.245 1.00 0.00 H new ATOM 0 HD1 TRP A 6 20.157 -18.384 -1.815 1.00 0.00 H new ATOM 0 HE1 TRP A 6 20.446 -19.967 0.218 1.00 0.00 H new ATOM 0 HE3 TRP A 6 24.797 -20.054 -2.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 22.474 -21.720 1.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 25.858 -21.700 -1.458 1.00 0.00 H new ATOM 0 HH2 TRP A 6 24.772 -22.528 0.557 1.00 0.00 H new ATOM 124 N PHE A 7 21.882 -16.112 -1.365 1.00 0.00 N ATOM 125 CA PHE A 7 20.973 -15.383 -0.497 1.00 0.00 C ATOM 126 C PHE A 7 21.243 -13.878 -0.559 1.00 0.00 C ATOM 127 O PHE A 7 20.501 -13.087 0.019 1.00 0.00 O ATOM 128 CB PHE A 7 21.228 -15.875 0.930 1.00 0.00 C ATOM 129 CG PHE A 7 22.695 -15.810 1.358 1.00 0.00 C ATOM 130 CD1 PHE A 7 23.198 -14.666 1.894 1.00 0.00 C ATOM 131 CD2 PHE A 7 23.498 -16.898 1.203 1.00 0.00 C ATOM 132 CE1 PHE A 7 24.559 -14.606 2.291 1.00 0.00 C ATOM 133 CE2 PHE A 7 24.859 -16.839 1.600 1.00 0.00 C ATOM 134 CZ PHE A 7 25.362 -15.694 2.135 1.00 0.00 C ATOM 0 H PHE A 7 22.560 -16.698 -0.878 1.00 0.00 H new ATOM 0 HA PHE A 7 19.943 -15.554 -0.810 1.00 0.00 H new ATOM 0 HB2 PHE A 7 20.632 -15.279 1.621 1.00 0.00 H new ATOM 0 HB3 PHE A 7 20.880 -16.905 1.016 1.00 0.00 H new ATOM 0 HD1 PHE A 7 22.561 -13.802 2.018 1.00 0.00 H new ATOM 0 HD2 PHE A 7 23.099 -17.807 0.778 1.00 0.00 H new ATOM 0 HE1 PHE A 7 24.958 -13.697 2.717 1.00 0.00 H new ATOM 0 HE2 PHE A 7 25.495 -17.703 1.477 1.00 0.00 H new ATOM 0 HZ PHE A 7 26.398 -15.648 2.436 1.00 0.00 H new ATOM 144 N GLN A 8 22.306 -13.529 -1.268 1.00 0.00 N ATOM 145 CA GLN A 8 22.682 -12.133 -1.415 1.00 0.00 C ATOM 146 C GLN A 8 23.261 -11.884 -2.809 1.00 0.00 C ATOM 147 O GLN A 8 23.988 -10.913 -3.018 1.00 0.00 O ATOM 148 CB GLN A 8 23.674 -11.716 -0.326 1.00 0.00 C ATOM 149 CG GLN A 8 23.105 -10.580 0.527 1.00 0.00 C ATOM 150 CD GLN A 8 23.412 -10.803 2.010 1.00 0.00 C ATOM 151 OE1 GLN A 8 24.535 -11.067 2.404 1.00 0.00 O ATOM 152 NE2 GLN A 8 22.352 -10.682 2.805 1.00 0.00 N ATOM 0 H GLN A 8 22.919 -14.189 -1.747 1.00 0.00 H new ATOM 0 HA GLN A 8 21.788 -11.521 -1.300 1.00 0.00 H new ATOM 0 HB2 GLN A 8 23.904 -12.572 0.308 1.00 0.00 H new ATOM 0 HB3 GLN A 8 24.610 -11.398 -0.784 1.00 0.00 H new ATOM 0 HG2 GLN A 8 23.529 -9.629 0.203 1.00 0.00 H new ATOM 0 HG3 GLN A 8 22.027 -10.515 0.381 1.00 0.00 H new ATOM 0 HE21 GLN A 8 21.439 -10.459 2.408 1.00 0.00 H new ATOM 0 HE22 GLN A 8 22.452 -10.812 3.812 1.00 0.00 H new ATOM 161 N ASN A 9 22.918 -12.776 -3.726 1.00 0.00 N ATOM 162 CA ASN A 9 23.394 -12.663 -5.094 1.00 0.00 C ATOM 163 C ASN A 9 23.165 -11.235 -5.594 1.00 0.00 C ATOM 164 O ASN A 9 23.791 -10.805 -6.561 1.00 0.00 O ATOM 165 CB ASN A 9 22.635 -13.615 -6.021 1.00 0.00 C ATOM 166 CG ASN A 9 23.557 -14.176 -7.105 1.00 0.00 C ATOM 167 OD1 ASN A 9 23.364 -13.963 -8.291 1.00 0.00 O ATOM 168 ND2 ASN A 9 24.568 -14.901 -6.635 1.00 0.00 N ATOM 0 H ASN A 9 22.316 -13.580 -3.549 1.00 0.00 H new ATOM 0 HA ASN A 9 24.454 -12.917 -5.104 1.00 0.00 H new ATOM 0 HB2 ASN A 9 22.211 -14.434 -5.439 1.00 0.00 H new ATOM 0 HB3 ASN A 9 21.801 -13.089 -6.485 1.00 0.00 H new ATOM 0 HD21 ASN A 9 25.240 -15.318 -7.280 1.00 0.00 H new ATOM 0 HD22 ASN A 9 24.672 -15.040 -5.630 1.00 0.00 H new ATOM 175 N ARG A 10 22.268 -10.540 -4.912 1.00 0.00 N ATOM 176 CA ARG A 10 21.949 -9.170 -5.274 1.00 0.00 C ATOM 177 C ARG A 10 21.965 -8.274 -4.033 1.00 0.00 C ATOM 178 O ARG A 10 22.652 -8.574 -3.056 1.00 0.00 O ATOM 179 CB ARG A 10 20.575 -9.081 -5.940 1.00 0.00 C ATOM 180 CG ARG A 10 20.600 -9.709 -7.335 1.00 0.00 C ATOM 181 CD ARG A 10 21.398 -8.844 -8.312 1.00 0.00 C ATOM 182 NE ARG A 10 22.415 -9.667 -9.004 1.00 0.00 N ATOM 183 CZ ARG A 10 22.885 -9.406 -10.242 1.00 0.00 C ATOM 184 NH1 ARG A 10 22.435 -8.340 -10.936 1.00 0.00 N ATOM 185 NH2 ARG A 10 23.793 -10.210 -10.765 1.00 0.00 N ATOM 0 H ARG A 10 21.751 -10.900 -4.110 1.00 0.00 H new ATOM 0 HA ARG A 10 22.706 -8.831 -5.981 1.00 0.00 H new ATOM 0 HB2 ARG A 10 19.834 -9.588 -5.322 1.00 0.00 H new ATOM 0 HB3 ARG A 10 20.269 -8.037 -6.013 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.041 -10.704 -7.282 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.581 -9.831 -7.701 1.00 0.00 H new ATOM 0 HD2 ARG A 10 20.727 -8.392 -9.042 1.00 0.00 H new ATOM 0 HD3 ARG A 10 21.882 -8.028 -7.776 1.00 0.00 H new ATOM 0 HE ARG A 10 22.784 -10.482 -8.515 1.00 0.00 H new ATOM 0 HH11 ARG A 10 21.734 -7.723 -10.526 1.00 0.00 H new ATOM 0 HH12 ARG A 10 22.796 -8.151 -11.871 1.00 0.00 H new ATOM 0 HH21 ARG A 10 24.129 -11.014 -10.234 1.00 0.00 H new ATOM 0 HH22 ARG A 10 24.159 -10.027 -11.699 1.00 0.00 H new ATOM 198 N ARG A 11 21.201 -7.195 -4.111 1.00 0.00 N ATOM 199 CA ARG A 11 21.119 -6.255 -3.007 1.00 0.00 C ATOM 200 C ARG A 11 22.448 -5.516 -2.838 1.00 0.00 C ATOM 201 O ARG A 11 22.493 -4.289 -2.911 1.00 0.00 O ATOM 202 CB ARG A 11 20.773 -6.971 -1.699 1.00 0.00 C ATOM 203 CG ARG A 11 20.432 -5.965 -0.598 1.00 0.00 C ATOM 204 CD ARG A 11 21.662 -5.643 0.252 1.00 0.00 C ATOM 205 NE ARG A 11 21.327 -4.612 1.260 1.00 0.00 N ATOM 206 CZ ARG A 11 20.831 -4.884 2.485 1.00 0.00 C ATOM 207 NH1 ARG A 11 20.609 -6.160 2.866 1.00 0.00 N ATOM 208 NH2 ARG A 11 20.567 -3.885 3.305 1.00 0.00 N ATOM 0 H ARG A 11 20.633 -6.951 -4.922 1.00 0.00 H new ATOM 0 HA ARG A 11 20.329 -5.541 -3.238 1.00 0.00 H new ATOM 0 HB2 ARG A 11 19.928 -7.641 -1.859 1.00 0.00 H new ATOM 0 HB3 ARG A 11 21.614 -7.589 -1.385 1.00 0.00 H new ATOM 0 HG2 ARG A 11 20.045 -5.049 -1.045 1.00 0.00 H new ATOM 0 HG3 ARG A 11 19.643 -6.369 0.036 1.00 0.00 H new ATOM 0 HD2 ARG A 11 22.018 -6.546 0.748 1.00 0.00 H new ATOM 0 HD3 ARG A 11 22.472 -5.290 -0.386 1.00 0.00 H new ATOM 0 HE ARG A 11 21.481 -3.634 1.013 1.00 0.00 H new ATOM 0 HH11 ARG A 11 20.816 -6.927 2.226 1.00 0.00 H new ATOM 0 HH12 ARG A 11 20.234 -6.357 3.794 1.00 0.00 H new ATOM 0 HH21 ARG A 11 20.738 -2.924 3.010 1.00 0.00 H new ATOM 0 HH22 ARG A 11 20.192 -4.074 4.234 1.00 0.00 H new ATOM 221 N MET A 12 23.498 -6.293 -2.618 1.00 0.00 N ATOM 222 CA MET A 12 24.824 -5.727 -2.440 1.00 0.00 C ATOM 223 C MET A 12 25.235 -4.898 -3.658 1.00 0.00 C ATOM 224 O MET A 12 26.255 -4.212 -3.630 1.00 0.00 O ATOM 225 CB MET A 12 25.836 -6.856 -2.226 1.00 0.00 C ATOM 226 CG MET A 12 25.922 -7.756 -3.460 1.00 0.00 C ATOM 227 SD MET A 12 26.505 -9.377 -2.993 1.00 0.00 S ATOM 228 CE MET A 12 26.640 -10.134 -4.604 1.00 0.00 C ATOM 0 H MET A 12 23.457 -7.310 -2.559 1.00 0.00 H new ATOM 0 HA MET A 12 24.805 -5.073 -1.568 1.00 0.00 H new ATOM 0 HB2 MET A 12 26.817 -6.434 -2.010 1.00 0.00 H new ATOM 0 HB3 MET A 12 25.547 -7.449 -1.358 1.00 0.00 H new ATOM 0 HG2 MET A 12 24.943 -7.835 -3.932 1.00 0.00 H new ATOM 0 HG3 MET A 12 26.596 -7.316 -4.195 1.00 0.00 H new ATOM 0 HE1 MET A 12 26.714 -11.216 -4.493 1.00 0.00 H new ATOM 0 HE2 MET A 12 25.758 -9.890 -5.196 1.00 0.00 H new ATOM 0 HE3 MET A 12 27.531 -9.759 -5.109 1.00 0.00 H new ATOM 238 N LYS A 13 24.418 -4.987 -4.698 1.00 0.00 N ATOM 239 CA LYS A 13 24.683 -4.253 -5.923 1.00 0.00 C ATOM 240 C LYS A 13 24.349 -2.775 -5.709 1.00 0.00 C ATOM 241 O LYS A 13 25.242 -1.931 -5.684 1.00 0.00 O ATOM 242 CB LYS A 13 23.940 -4.889 -7.100 1.00 0.00 C ATOM 243 CG LYS A 13 24.829 -4.946 -8.344 1.00 0.00 C ATOM 244 CD LYS A 13 24.868 -3.590 -9.053 1.00 0.00 C ATOM 245 CE LYS A 13 26.301 -3.209 -9.430 1.00 0.00 C ATOM 246 NZ LYS A 13 26.875 -2.289 -8.423 1.00 0.00 N ATOM 0 H LYS A 13 23.572 -5.557 -4.717 1.00 0.00 H new ATOM 0 HA LYS A 13 25.741 -4.307 -6.179 1.00 0.00 H new ATOM 0 HB2 LYS A 13 23.620 -5.896 -6.831 1.00 0.00 H new ATOM 0 HB3 LYS A 13 23.039 -4.316 -7.319 1.00 0.00 H new ATOM 0 HG2 LYS A 13 25.839 -5.241 -8.060 1.00 0.00 H new ATOM 0 HG3 LYS A 13 24.455 -5.708 -9.028 1.00 0.00 H new ATOM 0 HD2 LYS A 13 24.250 -3.627 -9.950 1.00 0.00 H new ATOM 0 HD3 LYS A 13 24.443 -2.824 -8.404 1.00 0.00 H new ATOM 0 HE2 LYS A 13 26.915 -4.107 -9.503 1.00 0.00 H new ATOM 0 HE3 LYS A 13 26.311 -2.735 -10.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 27.821 -2.621 -8.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 26.947 -1.333 -8.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 26.260 -2.265 -7.585 1.00 0.00 H new ATOM 259 N TRP A 14 23.060 -2.509 -5.561 1.00 0.00 N ATOM 260 CA TRP A 14 22.597 -1.148 -5.351 1.00 0.00 C ATOM 261 C TRP A 14 22.586 -0.879 -3.845 1.00 0.00 C ATOM 262 O TRP A 14 21.598 -0.385 -3.305 1.00 0.00 O ATOM 263 CB TRP A 14 21.232 -0.926 -6.006 1.00 0.00 C ATOM 264 CG TRP A 14 21.066 -1.633 -7.353 1.00 0.00 C ATOM 265 CD1 TRP A 14 21.190 -1.111 -8.581 1.00 0.00 C ATOM 266 CD2 TRP A 14 20.738 -3.023 -7.559 1.00 0.00 C ATOM 267 NE1 TRP A 14 20.967 -2.058 -9.559 1.00 0.00 N ATOM 268 CE2 TRP A 14 20.683 -3.258 -8.918 1.00 0.00 C ATOM 269 CE3 TRP A 14 20.495 -4.049 -6.629 1.00 0.00 C ATOM 270 CZ2 TRP A 14 20.388 -4.511 -9.469 1.00 0.00 C ATOM 271 CZ3 TRP A 14 20.202 -5.295 -7.195 1.00 0.00 C ATOM 272 CH2 TRP A 14 20.143 -5.547 -8.561 1.00 0.00 C ATOM 0 H TRP A 14 22.322 -3.212 -5.582 1.00 0.00 H new ATOM 0 HA TRP A 14 23.269 -0.435 -5.828 1.00 0.00 H new ATOM 0 HB2 TRP A 14 20.454 -1.273 -5.327 1.00 0.00 H new ATOM 0 HB3 TRP A 14 21.078 0.144 -6.147 1.00 0.00 H new ATOM 0 HD1 TRP A 14 21.434 -0.078 -8.780 1.00 0.00 H new ATOM 0 HE1 TRP A 14 21.004 -1.906 -10.567 1.00 0.00 H new ATOM 0 HE3 TRP A 14 20.532 -3.888 -5.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 20.352 -4.669 -10.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 20.008 -6.118 -6.524 1.00 0.00 H new ATOM 0 HH2 TRP A 14 19.909 -6.538 -8.920 1.00 0.00 H new ATOM 283 N LYS A 15 23.699 -1.216 -3.209 1.00 0.00 N ATOM 284 CA LYS A 15 23.830 -1.018 -1.776 1.00 0.00 C ATOM 285 C LYS A 15 24.772 0.159 -1.513 1.00 0.00 C ATOM 286 O LYS A 15 24.829 0.676 -0.398 1.00 0.00 O ATOM 287 CB LYS A 15 24.264 -2.316 -1.092 1.00 0.00 C ATOM 288 CG LYS A 15 25.786 -2.384 -0.958 1.00 0.00 C ATOM 289 CD LYS A 15 26.231 -1.982 0.450 1.00 0.00 C ATOM 290 CE LYS A 15 27.451 -1.060 0.397 1.00 0.00 C ATOM 291 NZ LYS A 15 28.581 -1.734 -0.279 1.00 0.00 N ATOM 0 H LYS A 15 24.518 -1.625 -3.660 1.00 0.00 H new ATOM 0 HA LYS A 15 22.866 -0.761 -1.338 1.00 0.00 H new ATOM 0 HB2 LYS A 15 23.805 -2.382 -0.105 1.00 0.00 H new ATOM 0 HB3 LYS A 15 23.908 -3.171 -1.667 1.00 0.00 H new ATOM 0 HG2 LYS A 15 26.129 -3.395 -1.177 1.00 0.00 H new ATOM 0 HG3 LYS A 15 26.249 -1.724 -1.692 1.00 0.00 H new ATOM 0 HD2 LYS A 15 25.412 -1.479 0.964 1.00 0.00 H new ATOM 0 HD3 LYS A 15 26.470 -2.874 1.028 1.00 0.00 H new ATOM 0 HE2 LYS A 15 27.198 -0.142 -0.133 1.00 0.00 H new ATOM 0 HE3 LYS A 15 27.742 -0.774 1.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 29.452 -1.185 -0.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 28.702 -2.689 0.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 28.385 -1.802 -1.298 1.00 0.00 H new ATOM 304 N LYS A 16 25.488 0.548 -2.558 1.00 0.00 N ATOM 305 CA LYS A 16 26.424 1.654 -2.454 1.00 0.00 C ATOM 306 C LYS A 16 25.850 2.872 -3.181 1.00 0.00 C ATOM 307 O LYS A 16 26.566 3.839 -3.439 1.00 0.00 O ATOM 308 CB LYS A 16 27.808 1.234 -2.956 1.00 0.00 C ATOM 309 CG LYS A 16 27.782 0.943 -4.457 1.00 0.00 C ATOM 310 CD LYS A 16 28.987 1.572 -5.158 1.00 0.00 C ATOM 311 CE LYS A 16 28.581 2.187 -6.500 1.00 0.00 C ATOM 312 NZ LYS A 16 29.781 2.551 -7.287 1.00 0.00 N ATOM 0 H LYS A 16 25.438 0.117 -3.481 1.00 0.00 H new ATOM 0 HA LYS A 16 26.562 1.940 -1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 16 28.529 2.024 -2.748 1.00 0.00 H new ATOM 0 HB3 LYS A 16 28.141 0.348 -2.416 1.00 0.00 H new ATOM 0 HG2 LYS A 16 27.782 -0.134 -4.622 1.00 0.00 H new ATOM 0 HG3 LYS A 16 26.861 1.332 -4.891 1.00 0.00 H new ATOM 0 HD2 LYS A 16 29.424 2.340 -4.519 1.00 0.00 H new ATOM 0 HD3 LYS A 16 29.755 0.815 -5.318 1.00 0.00 H new ATOM 0 HE2 LYS A 16 27.971 1.479 -7.062 1.00 0.00 H new ATOM 0 HE3 LYS A 16 27.968 3.072 -6.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 29.488 2.967 -8.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 30.348 3.243 -6.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 30.351 1.700 -7.464 1.00 0.00 H new ATOM 325 N ARG A 17 24.566 2.786 -3.490 1.00 0.00 N ATOM 326 CA ARG A 17 23.887 3.869 -4.181 1.00 0.00 C ATOM 327 C ARG A 17 22.512 4.117 -3.559 1.00 0.00 C ATOM 328 O ARG A 17 21.698 4.852 -4.117 1.00 0.00 O ATOM 329 CB ARG A 17 23.718 3.553 -5.668 1.00 0.00 C ATOM 330 CG ARG A 17 22.784 2.357 -5.871 1.00 0.00 C ATOM 331 CD ARG A 17 21.640 2.712 -6.823 1.00 0.00 C ATOM 332 NE ARG A 17 22.089 2.580 -8.227 1.00 0.00 N ATOM 333 CZ ARG A 17 21.263 2.348 -9.268 1.00 0.00 C ATOM 334 NH1 ARG A 17 19.933 2.218 -9.071 1.00 0.00 N ATOM 335 NH2 ARG A 17 21.773 2.247 -10.481 1.00 0.00 N ATOM 0 H ARG A 17 23.976 1.982 -3.275 1.00 0.00 H new ATOM 0 HA ARG A 17 24.501 4.764 -4.079 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.317 4.424 -6.186 1.00 0.00 H new ATOM 0 HB3 ARG A 17 24.691 3.339 -6.111 1.00 0.00 H new ATOM 0 HG2 ARG A 17 23.348 1.514 -6.272 1.00 0.00 H new ATOM 0 HG3 ARG A 17 22.378 2.041 -4.910 1.00 0.00 H new ATOM 0 HD2 ARG A 17 20.789 2.056 -6.642 1.00 0.00 H new ATOM 0 HD3 ARG A 17 21.303 3.731 -6.635 1.00 0.00 H new ATOM 0 HE ARG A 17 23.087 2.670 -8.420 1.00 0.00 H new ATOM 0 HH11 ARG A 17 19.547 2.295 -8.130 1.00 0.00 H new ATOM 0 HH12 ARG A 17 19.315 2.043 -9.863 1.00 0.00 H new ATOM 0 HH21 ARG A 17 22.779 2.344 -10.621 1.00 0.00 H new ATOM 0 HH22 ARG A 17 21.162 2.072 -11.278 1.00 0.00 H new ATOM 348 N VAL A 18 22.293 3.490 -2.413 1.00 0.00 N ATOM 349 CA VAL A 18 21.030 3.633 -1.710 1.00 0.00 C ATOM 350 C VAL A 18 20.754 5.118 -1.463 1.00 0.00 C ATOM 351 O VAL A 18 19.712 5.634 -1.866 1.00 0.00 O ATOM 352 CB VAL A 18 21.051 2.807 -0.422 1.00 0.00 C ATOM 353 CG1 VAL A 18 21.126 1.311 -0.731 1.00 0.00 C ATOM 354 CG2 VAL A 18 22.206 3.237 0.486 1.00 0.00 C ATOM 0 H VAL A 18 22.970 2.881 -1.953 1.00 0.00 H new ATOM 0 HA VAL A 18 20.210 3.246 -2.315 1.00 0.00 H new ATOM 0 HB VAL A 18 20.118 2.993 0.110 1.00 0.00 H new ATOM 0 HG11 VAL A 18 21.140 0.747 0.202 1.00 0.00 H new ATOM 0 HG12 VAL A 18 20.257 1.017 -1.320 1.00 0.00 H new ATOM 0 HG13 VAL A 18 22.035 1.101 -1.295 1.00 0.00 H new ATOM 0 HG21 VAL A 18 22.198 2.635 1.394 1.00 0.00 H new ATOM 0 HG22 VAL A 18 23.152 3.094 -0.036 1.00 0.00 H new ATOM 0 HG23 VAL A 18 22.091 4.289 0.747 1.00 0.00 H new ATOM 364 N PHE A 19 21.705 5.763 -0.805 1.00 0.00 N ATOM 365 CA PHE A 19 21.578 7.178 -0.501 1.00 0.00 C ATOM 366 C PHE A 19 21.250 7.983 -1.761 1.00 0.00 C ATOM 367 O PHE A 19 20.755 9.105 -1.673 1.00 0.00 O ATOM 368 CB PHE A 19 22.929 7.641 0.048 1.00 0.00 C ATOM 369 CG PHE A 19 23.510 6.724 1.126 1.00 0.00 C ATOM 370 CD1 PHE A 19 22.896 6.621 2.335 1.00 0.00 C ATOM 371 CD2 PHE A 19 24.640 6.010 0.874 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.435 5.769 3.336 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.180 5.159 1.874 1.00 0.00 C ATOM 374 CZ PHE A 19 24.566 5.056 3.084 1.00 0.00 C ATOM 0 H PHE A 19 22.568 5.332 -0.473 1.00 0.00 H new ATOM 0 HA PHE A 19 20.772 7.333 0.217 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.639 7.712 -0.776 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.818 8.644 0.460 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.998 7.187 2.534 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.126 6.090 -0.087 1.00 0.00 H new ATOM 0 HE1 PHE A 19 22.947 5.687 4.296 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.078 4.593 1.674 1.00 0.00 H new ATOM 0 HZ PHE A 19 24.977 4.408 3.844 1.00 0.00 H new ATOM 384 N ASN A 20 21.539 7.376 -2.903 1.00 0.00 N ATOM 385 CA ASN A 20 21.281 8.021 -4.178 1.00 0.00 C ATOM 386 C ASN A 20 19.785 7.947 -4.491 1.00 0.00 C ATOM 387 O ASN A 20 19.143 8.971 -4.719 1.00 0.00 O ATOM 388 CB ASN A 20 22.035 7.323 -5.311 1.00 0.00 C ATOM 389 CG ASN A 20 22.359 8.303 -6.442 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.959 9.455 -6.432 1.00 0.00 O ATOM 391 ND2 ASN A 20 23.103 7.783 -7.413 1.00 0.00 N ATOM 0 H ASN A 20 21.949 6.445 -2.971 1.00 0.00 H new ATOM 0 HA ASN A 20 21.616 9.056 -4.105 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.958 6.890 -4.925 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.435 6.500 -5.699 1.00 0.00 H new ATOM 0 HD21 ASN A 20 23.372 8.357 -8.212 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.404 6.810 -7.359 1.00 0.00 H new ATOM 398 N ASP A 21 19.273 6.725 -4.488 1.00 0.00 N ATOM 399 CA ASP A 21 17.865 6.504 -4.768 1.00 0.00 C ATOM 400 C ASP A 21 17.038 6.894 -3.541 1.00 0.00 C ATOM 401 O ASP A 21 15.817 7.012 -3.622 1.00 0.00 O ATOM 402 CB ASP A 21 17.589 5.030 -5.074 1.00 0.00 C ATOM 403 CG ASP A 21 17.776 4.628 -6.537 1.00 0.00 C ATOM 404 OD1 ASP A 21 18.099 3.470 -6.846 1.00 0.00 O ATOM 405 OD2 ASP A 21 17.573 5.572 -7.393 1.00 0.00 O ATOM 0 H ASP A 21 19.808 5.878 -4.296 1.00 0.00 H new ATOM 0 HA ASP A 21 17.594 7.109 -5.633 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.247 4.417 -4.458 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.566 4.798 -4.777 1.00 0.00 H new ATOM 411 N ALA A 22 17.738 7.085 -2.432 1.00 0.00 N ATOM 412 CA ALA A 22 17.084 7.461 -1.190 1.00 0.00 C ATOM 413 C ALA A 22 16.658 8.927 -1.266 1.00 0.00 C ATOM 414 O ALA A 22 15.782 9.363 -0.519 1.00 0.00 O ATOM 415 CB ALA A 22 18.024 7.187 -0.015 1.00 0.00 C ATOM 0 H ALA A 22 18.751 6.986 -2.368 1.00 0.00 H new ATOM 0 HA ALA A 22 16.185 6.865 -1.034 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.534 7.469 0.917 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.273 6.126 0.012 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.937 7.770 -0.136 1.00 0.00 H new ATOM 421 N ARG A 23 17.294 9.649 -2.177 1.00 0.00 N ATOM 422 CA ARG A 23 16.991 11.059 -2.361 1.00 0.00 C ATOM 423 C ARG A 23 15.917 11.235 -3.435 1.00 0.00 C ATOM 424 O ARG A 23 16.098 12.001 -4.380 1.00 0.00 O ATOM 425 CB ARG A 23 18.241 11.842 -2.766 1.00 0.00 C ATOM 426 CG ARG A 23 18.641 11.528 -4.209 1.00 0.00 C ATOM 427 CD ARG A 23 18.650 12.798 -5.063 1.00 0.00 C ATOM 428 NE ARG A 23 20.016 13.057 -5.570 1.00 0.00 N ATOM 429 CZ ARG A 23 20.345 14.101 -6.360 1.00 0.00 C ATOM 430 NH1 ARG A 23 19.407 14.996 -6.740 1.00 0.00 N ATOM 431 NH2 ARG A 23 21.597 14.236 -6.755 1.00 0.00 N ATOM 0 H ARG A 23 18.018 9.284 -2.796 1.00 0.00 H new ATOM 0 HA ARG A 23 16.625 11.447 -1.410 1.00 0.00 H new ATOM 0 HB2 ARG A 23 18.055 12.911 -2.661 1.00 0.00 H new ATOM 0 HB3 ARG A 23 19.063 11.594 -2.095 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.629 11.068 -4.225 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.945 10.804 -4.634 1.00 0.00 H new ATOM 0 HD2 ARG A 23 17.958 12.690 -5.898 1.00 0.00 H new ATOM 0 HD3 ARG A 23 18.306 13.646 -4.472 1.00 0.00 H new ATOM 0 HE ARG A 23 20.755 12.406 -5.306 1.00 0.00 H new ATOM 0 HH11 ARG A 23 18.442 14.886 -6.430 1.00 0.00 H new ATOM 0 HH12 ARG A 23 19.664 15.782 -7.337 1.00 0.00 H new ATOM 0 HH21 ARG A 23 22.300 13.557 -6.463 1.00 0.00 H new ATOM 0 HH22 ARG A 23 21.862 15.019 -7.352 1.00 0.00 H new ATOM 444 N ASP A 24 14.820 10.514 -3.253 1.00 0.00 N ATOM 445 CA ASP A 24 13.716 10.581 -4.195 1.00 0.00 C ATOM 446 C ASP A 24 12.397 10.648 -3.424 1.00 0.00 C ATOM 447 O ASP A 24 11.789 11.712 -3.318 1.00 0.00 O ATOM 448 CB ASP A 24 13.679 9.339 -5.088 1.00 0.00 C ATOM 449 CG ASP A 24 14.357 9.502 -6.450 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.576 9.320 -6.582 1.00 0.00 O ATOM 451 OD2 ASP A 24 13.569 9.835 -7.416 1.00 0.00 O ATOM 0 H ASP A 24 14.672 9.881 -2.467 1.00 0.00 H new ATOM 0 HA ASP A 24 13.854 11.467 -4.814 1.00 0.00 H new ATOM 0 HB2 ASP A 24 14.156 8.514 -4.558 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.639 9.056 -5.248 1.00 0.00 H new ATOM 457 N ILE A 25 11.992 9.498 -2.905 1.00 0.00 N ATOM 458 CA ILE A 25 10.756 9.413 -2.146 1.00 0.00 C ATOM 459 C ILE A 25 10.935 8.419 -0.997 1.00 0.00 C ATOM 460 O ILE A 25 10.823 8.789 0.172 1.00 0.00 O ATOM 461 CB ILE A 25 9.582 9.080 -3.070 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.673 9.869 -4.378 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.245 9.301 -2.359 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.369 11.350 -4.148 1.00 0.00 C ATOM 0 H ILE A 25 12.498 8.617 -2.995 1.00 0.00 H new ATOM 0 HA ILE A 25 10.517 10.378 -1.699 1.00 0.00 H new ATOM 0 HB ILE A 25 9.639 8.022 -3.327 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.671 9.761 -4.803 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.971 9.459 -5.104 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.427 9.057 -3.037 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.190 8.659 -1.479 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.164 10.344 -2.053 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.441 11.887 -5.094 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.362 11.456 -3.746 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.088 11.763 -3.440 1.00 0.00 H new ATOM 476 N ILE A 26 11.210 7.178 -1.368 1.00 0.00 N ATOM 477 CA ILE A 26 11.405 6.127 -0.383 1.00 0.00 C ATOM 478 C ILE A 26 12.296 5.035 -0.977 1.00 0.00 C ATOM 479 O ILE A 26 12.189 3.869 -0.601 1.00 0.00 O ATOM 480 CB ILE A 26 10.057 5.613 0.127 1.00 0.00 C ATOM 481 CG1 ILE A 26 9.546 6.469 1.287 1.00 0.00 C ATOM 482 CG2 ILE A 26 10.142 4.132 0.501 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.667 7.613 0.778 1.00 0.00 C ATOM 0 H ILE A 26 11.303 6.876 -2.338 1.00 0.00 H new ATOM 0 HA ILE A 26 11.922 6.518 0.493 1.00 0.00 H new ATOM 0 HB ILE A 26 9.330 5.700 -0.681 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.977 5.848 1.979 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.391 6.875 1.844 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.171 3.791 0.860 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.429 3.551 -0.376 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.887 3.997 1.285 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.317 8.206 1.623 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.246 8.246 0.106 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.811 7.203 0.242 1.00 0.00 H new ATOM 495 N GLN A 27 13.155 5.453 -1.896 1.00 0.00 N ATOM 496 CA GLN A 27 14.064 4.524 -2.547 1.00 0.00 C ATOM 497 C GLN A 27 13.287 3.341 -3.129 1.00 0.00 C ATOM 498 O GLN A 27 13.788 2.217 -3.156 1.00 0.00 O ATOM 499 CB GLN A 27 15.146 4.045 -1.576 1.00 0.00 C ATOM 500 CG GLN A 27 15.938 2.879 -2.171 1.00 0.00 C ATOM 501 CD GLN A 27 17.409 2.947 -1.754 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.884 3.936 -1.222 1.00 0.00 O ATOM 503 NE2 GLN A 27 18.100 1.843 -2.023 1.00 0.00 N ATOM 0 H GLN A 27 13.241 6.421 -2.205 1.00 0.00 H new ATOM 0 HA GLN A 27 14.561 5.045 -3.365 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.822 4.868 -1.344 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.686 3.736 -0.637 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.506 1.935 -1.840 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.863 2.901 -3.258 1.00 0.00 H new ATOM 0 HE21 GLN A 27 17.640 1.050 -2.471 1.00 0.00 H new ATOM 0 HE22 GLN A 27 19.090 1.789 -1.782 1.00 0.00 H new ATOM 512 N ARG A 28 12.077 3.634 -3.583 1.00 0.00 N ATOM 513 CA ARG A 28 11.227 2.610 -4.164 1.00 0.00 C ATOM 514 C ARG A 28 9.990 3.246 -4.801 1.00 0.00 C ATOM 515 O ARG A 28 9.970 3.500 -6.005 1.00 0.00 O ATOM 516 CB ARG A 28 10.782 1.598 -3.105 1.00 0.00 C ATOM 517 CG ARG A 28 9.408 1.016 -3.445 1.00 0.00 C ATOM 518 CD ARG A 28 9.331 -0.464 -3.070 1.00 0.00 C ATOM 519 NE ARG A 28 7.995 -1.003 -3.408 1.00 0.00 N ATOM 520 CZ ARG A 28 7.568 -1.231 -4.668 1.00 0.00 C ATOM 521 NH1 ARG A 28 8.370 -0.968 -5.722 1.00 0.00 N ATOM 522 NH2 ARG A 28 6.353 -1.714 -4.854 1.00 0.00 N ATOM 0 H ARG A 28 11.665 4.567 -3.560 1.00 0.00 H new ATOM 0 HA ARG A 28 11.807 2.091 -4.927 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.514 0.794 -3.035 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.745 2.081 -2.128 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.633 1.570 -2.915 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.212 1.135 -4.511 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.102 -1.023 -3.600 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.523 -0.588 -2.004 1.00 0.00 H new ATOM 0 HE ARG A 28 7.357 -1.215 -2.641 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.307 -0.594 -5.569 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.039 -1.143 -6.671 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.753 -1.909 -4.052 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.014 -1.892 -5.799 1.00 0.00 H new ATOM 535 N MET A 29 8.989 3.484 -3.967 1.00 0.00 N ATOM 536 CA MET A 29 7.751 4.085 -4.435 1.00 0.00 C ATOM 537 C MET A 29 8.033 5.269 -5.361 1.00 0.00 C ATOM 538 O MET A 29 7.135 5.750 -6.051 1.00 0.00 O ATOM 539 CB MET A 29 6.929 4.560 -3.236 1.00 0.00 C ATOM 540 CG MET A 29 7.830 5.176 -2.162 1.00 0.00 C ATOM 541 SD MET A 29 6.859 6.188 -1.059 1.00 0.00 S ATOM 542 CE MET A 29 6.516 5.002 0.230 1.00 0.00 C ATOM 0 H MET A 29 9.010 3.272 -2.970 1.00 0.00 H new ATOM 0 HA MET A 29 7.193 3.334 -4.995 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.193 5.294 -3.563 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.376 3.721 -2.814 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.331 4.388 -1.600 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.609 5.778 -2.630 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.443 4.815 0.277 1.00 0.00 H new ATOM 0 HE2 MET A 29 7.038 4.069 0.015 1.00 0.00 H new ATOM 0 HE3 MET A 29 6.858 5.396 1.187 1.00 0.00 H new ATOM 552 N HIS A 30 9.284 5.705 -5.349 1.00 0.00 N ATOM 553 CA HIS A 30 9.695 6.825 -6.179 1.00 0.00 C ATOM 554 C HIS A 30 9.653 6.412 -7.652 1.00 0.00 C ATOM 555 O HIS A 30 9.514 7.260 -8.533 1.00 0.00 O ATOM 556 CB HIS A 30 11.069 7.345 -5.748 1.00 0.00 C ATOM 557 CG HIS A 30 12.145 6.286 -5.716 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.190 5.235 -6.614 1.00 0.00 N ATOM 559 CD2 HIS A 30 13.214 6.128 -4.884 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.243 4.484 -6.327 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.876 5.039 -5.254 1.00 0.00 N ATOM 0 H HIS A 30 10.027 5.303 -4.777 1.00 0.00 H new ATOM 0 HA HIS A 30 9.000 7.655 -6.049 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.375 8.139 -6.429 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.983 7.791 -4.757 1.00 0.00 H new ATOM 0 HD2 HIS A 30 13.477 6.779 -4.063 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.547 3.590 -6.851 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.719 4.677 -4.809 1.00 0.00 H new ATOM 569 N LEU A 31 9.776 5.112 -7.874 1.00 0.00 N ATOM 570 CA LEU A 31 9.754 4.578 -9.224 1.00 0.00 C ATOM 571 C LEU A 31 8.303 4.413 -9.679 1.00 0.00 C ATOM 572 O LEU A 31 7.392 4.980 -9.078 1.00 0.00 O ATOM 573 CB LEU A 31 10.574 3.288 -9.305 1.00 0.00 C ATOM 574 CG LEU A 31 11.870 3.366 -10.115 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.555 2.001 -10.185 1.00 0.00 C ATOM 576 CD2 LEU A 31 11.611 3.949 -11.506 1.00 0.00 C ATOM 0 H LEU A 31 9.891 4.412 -7.141 1.00 0.00 H new ATOM 0 HA LEU A 31 10.229 5.274 -9.916 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.821 2.974 -8.291 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.946 2.508 -9.736 1.00 0.00 H new ATOM 0 HG LEU A 31 12.554 4.043 -9.603 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.473 2.084 -10.766 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.793 1.661 -9.177 1.00 0.00 H new ATOM 0 HD13 LEU A 31 11.888 1.283 -10.662 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.548 3.994 -12.062 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.902 3.316 -12.040 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.198 4.953 -11.409 1.00 0.00 H new ATOM 588 N ARG A 32 8.133 3.634 -10.738 1.00 0.00 N ATOM 589 CA ARG A 32 6.808 3.388 -11.280 1.00 0.00 C ATOM 590 C ARG A 32 6.897 2.477 -12.506 1.00 0.00 C ATOM 591 O ARG A 32 5.976 2.435 -13.320 1.00 0.00 O ATOM 592 CB ARG A 32 6.121 4.697 -11.675 1.00 0.00 C ATOM 593 CG ARG A 32 4.662 4.455 -12.064 1.00 0.00 C ATOM 594 CD ARG A 32 3.710 5.146 -11.084 1.00 0.00 C ATOM 595 NE ARG A 32 2.970 6.225 -11.774 1.00 0.00 N ATOM 596 CZ ARG A 32 2.085 7.045 -11.165 1.00 0.00 C ATOM 597 NH1 ARG A 32 1.825 6.913 -9.846 1.00 0.00 N ATOM 598 NH2 ARG A 32 1.480 7.975 -11.879 1.00 0.00 N ATOM 0 H ARG A 32 8.891 3.165 -11.234 1.00 0.00 H new ATOM 0 HA ARG A 32 6.218 2.902 -10.503 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.168 5.401 -10.844 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.653 5.153 -12.510 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.484 4.828 -13.073 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.459 3.384 -12.080 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.010 4.420 -10.671 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.273 5.558 -10.246 1.00 0.00 H new ATOM 0 HE ARG A 32 3.138 6.358 -12.771 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.298 6.191 -9.303 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.156 7.536 -9.393 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.683 8.066 -12.874 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.809 8.603 -11.436 1.00 0.00 H new ATOM 611 N GLN A 33 8.014 1.770 -12.599 1.00 0.00 N ATOM 612 CA GLN A 33 8.236 0.863 -13.713 1.00 0.00 C ATOM 613 C GLN A 33 7.069 -0.120 -13.837 1.00 0.00 C ATOM 614 O GLN A 33 6.929 -0.797 -14.854 1.00 0.00 O ATOM 615 CB GLN A 33 9.564 0.120 -13.559 1.00 0.00 C ATOM 616 CG GLN A 33 9.363 -1.224 -12.855 1.00 0.00 C ATOM 617 CD GLN A 33 8.505 -1.062 -11.598 1.00 0.00 C ATOM 618 OE1 GLN A 33 7.554 -1.789 -11.367 1.00 0.00 O ATOM 619 NE2 GLN A 33 8.894 -0.070 -10.802 1.00 0.00 N ATOM 0 H GLN A 33 8.775 1.807 -11.921 1.00 0.00 H new ATOM 0 HA GLN A 33 8.291 1.451 -14.629 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.010 -0.043 -14.540 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.263 0.732 -12.989 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.886 -1.928 -13.537 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.331 -1.646 -12.587 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.700 0.501 -11.056 1.00 0.00 H new ATOM 0 HE22 GLN A 33 8.386 0.120 -9.938 1.00 0.00 H new ATOM 628 N TYR A 34 6.261 -0.165 -12.787 1.00 0.00 N ATOM 629 CA TYR A 34 5.112 -1.054 -12.766 1.00 0.00 C ATOM 630 C TYR A 34 4.000 -0.533 -13.678 1.00 0.00 C ATOM 631 O TYR A 34 2.840 -0.470 -13.274 1.00 0.00 O ATOM 632 CB TYR A 34 4.609 -1.059 -11.321 1.00 0.00 C ATOM 633 CG TYR A 34 5.230 -2.154 -10.450 1.00 0.00 C ATOM 634 CD1 TYR A 34 5.189 -3.470 -10.863 1.00 0.00 C ATOM 635 CD2 TYR A 34 5.828 -1.826 -9.251 1.00 0.00 C ATOM 636 CE1 TYR A 34 5.772 -4.501 -10.044 1.00 0.00 C ATOM 637 CE2 TYR A 34 6.412 -2.857 -8.432 1.00 0.00 C ATOM 638 CZ TYR A 34 6.355 -4.142 -8.869 1.00 0.00 C ATOM 639 OH TYR A 34 6.905 -5.117 -8.095 1.00 0.00 O ATOM 0 H TYR A 34 6.380 0.399 -11.946 1.00 0.00 H new ATOM 0 HA TYR A 34 5.390 -2.048 -13.116 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.818 -0.089 -10.871 1.00 0.00 H new ATOM 0 HB3 TYR A 34 3.526 -1.182 -11.324 1.00 0.00 H new ATOM 0 HD1 TYR A 34 4.719 -3.727 -11.801 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.858 -0.796 -8.926 1.00 0.00 H new ATOM 0 HE1 TYR A 34 5.747 -5.535 -10.355 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.885 -2.614 -7.492 1.00 0.00 H new ATOM 0 HH TYR A 34 7.287 -4.716 -7.286 1.00 0.00 H new ATOM 649 N GLU A 35 4.393 -0.173 -14.891 1.00 0.00 N ATOM 650 CA GLU A 35 3.443 0.341 -15.864 1.00 0.00 C ATOM 651 C GLU A 35 2.323 -0.674 -16.097 1.00 0.00 C ATOM 652 O GLU A 35 2.105 -1.564 -15.277 1.00 0.00 O ATOM 653 CB GLU A 35 4.142 0.697 -17.177 1.00 0.00 C ATOM 654 CG GLU A 35 3.485 1.911 -17.836 1.00 0.00 C ATOM 655 CD GLU A 35 3.263 1.670 -19.330 1.00 0.00 C ATOM 656 OE1 GLU A 35 4.013 0.905 -19.953 1.00 0.00 O ATOM 657 OE2 GLU A 35 2.268 2.311 -19.844 1.00 0.00 O ATOM 0 H GLU A 35 5.356 -0.227 -15.223 1.00 0.00 H new ATOM 0 HA GLU A 35 3.002 1.255 -15.466 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.195 0.907 -16.987 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.104 -0.155 -17.856 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.531 2.120 -17.352 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.114 2.790 -17.695 1.00 0.00 H new ATOM 665 N LEU A 36 1.639 -0.504 -17.220 1.00 0.00 N ATOM 666 CA LEU A 36 0.546 -1.393 -17.571 1.00 0.00 C ATOM 667 C LEU A 36 0.933 -2.833 -17.225 1.00 0.00 C ATOM 668 O LEU A 36 0.070 -3.657 -16.927 1.00 0.00 O ATOM 669 CB LEU A 36 0.147 -1.200 -19.036 1.00 0.00 C ATOM 670 CG LEU A 36 0.861 -2.095 -20.050 1.00 0.00 C ATOM 671 CD1 LEU A 36 2.381 -1.968 -19.918 1.00 0.00 C ATOM 672 CD2 LEU A 36 0.394 -3.547 -19.926 1.00 0.00 C ATOM 0 H LEU A 36 1.821 0.236 -17.898 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.342 -1.152 -16.987 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.926 -1.369 -19.125 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.329 -0.160 -19.307 1.00 0.00 H new ATOM 0 HG LEU A 36 0.595 -1.756 -21.051 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.865 -2.614 -20.650 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.676 -0.934 -20.095 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.685 -2.265 -18.914 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.918 -4.161 -20.658 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.611 -3.914 -18.923 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.679 -3.601 -20.108 1.00 0.00 H new ATOM 684 N LEU A 37 2.231 -3.092 -17.277 1.00 0.00 N ATOM 685 CA LEU A 37 2.743 -4.416 -16.973 1.00 0.00 C ATOM 686 C LEU A 37 1.948 -5.011 -15.809 1.00 0.00 C ATOM 687 O LEU A 37 1.814 -6.229 -15.701 1.00 0.00 O ATOM 688 CB LEU A 37 4.253 -4.364 -16.724 1.00 0.00 C ATOM 689 CG LEU A 37 5.129 -5.060 -17.767 1.00 0.00 C ATOM 690 CD1 LEU A 37 6.607 -4.730 -17.549 1.00 0.00 C ATOM 691 CD2 LEU A 37 4.874 -6.570 -17.777 1.00 0.00 C ATOM 0 H LEU A 37 2.944 -2.406 -17.526 1.00 0.00 H new ATOM 0 HA LEU A 37 2.607 -5.081 -17.826 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.555 -3.319 -16.664 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.456 -4.811 -15.751 1.00 0.00 H new ATOM 0 HG LEU A 37 4.856 -4.680 -18.752 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.208 -5.237 -18.304 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.755 -3.653 -17.630 1.00 0.00 H new ATOM 0 HD13 LEU A 37 6.912 -5.064 -16.557 1.00 0.00 H new ATOM 0 HD21 LEU A 37 5.509 -7.041 -18.527 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.103 -6.984 -16.795 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.828 -6.761 -18.016 1.00 0.00 H new TER 703 LEU A 37