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 9 ASN :FLIP amide:sc= -1.57 F(o=-3.3!,f=-1.6) USER MOD Set 1.2: A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 ARG N :NH3+ 169:sc= 0 (180deg=-0.188) USER MOD Single : A 2 GLN : amide:sc= -0.193 K(o=-0.19,f=-2!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.0535 X(o=-0.053,f=-0.53!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 179:sc= 1.75 (180deg=1.66) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.712 K(o=-0.71,f=-3.6!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HE2:sc= -0.175 X(o=-0.17,f=-0.51) USER MOD Single : A 33 GLN : amide:sc= -0.566 X(o=-0.57,f=-0.57) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 23.273 7.150 -1.438 1.00 0.00 N ATOM 2 CA ARG A 1 23.943 7.731 -0.288 1.00 0.00 C ATOM 3 C ARG A 1 23.281 7.256 1.008 1.00 0.00 C ATOM 4 O ARG A 1 22.891 8.071 1.843 1.00 0.00 O ATOM 5 CB ARG A 1 23.904 9.260 -0.342 1.00 0.00 C ATOM 6 CG ARG A 1 22.469 9.767 -0.487 1.00 0.00 C ATOM 7 CD ARG A 1 22.384 11.267 -0.194 1.00 0.00 C ATOM 8 NE ARG A 1 21.036 11.608 0.312 1.00 0.00 N ATOM 9 CZ ARG A 1 20.696 12.820 0.799 1.00 0.00 C ATOM 10 NH1 ARG A 1 21.604 13.818 0.851 1.00 0.00 N ATOM 11 NH2 ARG A 1 19.462 13.015 1.226 1.00 0.00 N ATOM 0 H1 ARG A 1 23.604 7.618 -2.306 1.00 0.00 H new ATOM 0 H2 ARG A 1 23.489 6.134 -1.489 1.00 0.00 H new ATOM 0 H3 ARG A 1 22.246 7.281 -1.344 1.00 0.00 H new ATOM 0 HA ARG A 1 24.983 7.404 -0.310 1.00 0.00 H new ATOM 0 HB2 ARG A 1 24.349 9.671 0.564 1.00 0.00 H new ATOM 0 HB3 ARG A 1 24.505 9.613 -1.180 1.00 0.00 H new ATOM 0 HG2 ARG A 1 22.110 9.569 -1.497 1.00 0.00 H new ATOM 0 HG3 ARG A 1 21.817 9.222 0.195 1.00 0.00 H new ATOM 0 HD2 ARG A 1 23.139 11.546 0.541 1.00 0.00 H new ATOM 0 HD3 ARG A 1 22.596 11.835 -1.100 1.00 0.00 H new ATOM 0 HE ARG A 1 20.319 10.882 0.292 1.00 0.00 H new ATOM 0 HH11 ARG A 1 22.556 13.659 0.521 1.00 0.00 H new ATOM 0 HH12 ARG A 1 21.338 14.731 1.221 1.00 0.00 H new ATOM 0 HH21 ARG A 1 18.782 12.256 1.185 1.00 0.00 H new ATOM 0 HH22 ARG A 1 19.189 13.925 1.597 1.00 0.00 H new ATOM 24 N GLN A 2 23.176 5.942 1.134 1.00 0.00 N ATOM 25 CA GLN A 2 22.568 5.350 2.313 1.00 0.00 C ATOM 26 C GLN A 2 23.194 3.986 2.605 1.00 0.00 C ATOM 27 O GLN A 2 22.483 3.007 2.833 1.00 0.00 O ATOM 28 CB GLN A 2 21.051 5.233 2.148 1.00 0.00 C ATOM 29 CG GLN A 2 20.694 4.569 0.817 1.00 0.00 C ATOM 30 CD GLN A 2 19.514 5.278 0.149 1.00 0.00 C ATOM 31 OE1 GLN A 2 18.848 6.115 0.735 1.00 0.00 O ATOM 32 NE2 GLN A 2 19.292 4.895 -1.105 1.00 0.00 N ATOM 0 H GLN A 2 23.502 5.270 0.439 1.00 0.00 H new ATOM 0 HA GLN A 2 22.759 6.005 3.163 1.00 0.00 H new ATOM 0 HB2 GLN A 2 20.636 4.652 2.971 1.00 0.00 H new ATOM 0 HB3 GLN A 2 20.599 6.224 2.197 1.00 0.00 H new ATOM 0 HG2 GLN A 2 21.558 4.590 0.153 1.00 0.00 H new ATOM 0 HG3 GLN A 2 20.446 3.521 0.985 1.00 0.00 H new ATOM 0 HE21 GLN A 2 19.888 4.188 -1.536 1.00 0.00 H new ATOM 0 HE22 GLN A 2 18.525 5.308 -1.636 1.00 0.00 H new ATOM 41 N ILE A 3 24.519 3.962 2.590 1.00 0.00 N ATOM 42 CA ILE A 3 25.250 2.734 2.849 1.00 0.00 C ATOM 43 C ILE A 3 25.735 2.732 4.301 1.00 0.00 C ATOM 44 O ILE A 3 26.459 1.827 4.715 1.00 0.00 O ATOM 45 CB ILE A 3 26.371 2.550 1.826 1.00 0.00 C ATOM 46 CG1 ILE A 3 26.199 3.510 0.646 1.00 0.00 C ATOM 47 CG2 ILE A 3 26.463 1.093 1.368 1.00 0.00 C ATOM 48 CD1 ILE A 3 26.847 4.864 0.943 1.00 0.00 C ATOM 0 H ILE A 3 25.106 4.775 2.402 1.00 0.00 H new ATOM 0 HA ILE A 3 24.597 1.870 2.728 1.00 0.00 H new ATOM 0 HB ILE A 3 27.317 2.797 2.309 1.00 0.00 H new ATOM 0 HG12 ILE A 3 26.647 3.077 -0.248 1.00 0.00 H new ATOM 0 HG13 ILE A 3 25.138 3.648 0.437 1.00 0.00 H new ATOM 0 HG21 ILE A 3 27.268 0.990 0.641 1.00 0.00 H new ATOM 0 HG22 ILE A 3 26.666 0.454 2.227 1.00 0.00 H new ATOM 0 HG23 ILE A 3 25.520 0.796 0.909 1.00 0.00 H new ATOM 0 HD11 ILE A 3 26.711 5.528 0.089 1.00 0.00 H new ATOM 0 HD12 ILE A 3 26.380 5.305 1.824 1.00 0.00 H new ATOM 0 HD13 ILE A 3 27.912 4.725 1.128 1.00 0.00 H new ATOM 60 N LYS A 4 25.318 3.754 5.032 1.00 0.00 N ATOM 61 CA LYS A 4 25.702 3.882 6.428 1.00 0.00 C ATOM 62 C LYS A 4 24.511 4.405 7.234 1.00 0.00 C ATOM 63 O LYS A 4 24.682 4.913 8.342 1.00 0.00 O ATOM 64 CB LYS A 4 26.961 4.742 6.561 1.00 0.00 C ATOM 65 CG LYS A 4 28.221 3.874 6.555 1.00 0.00 C ATOM 66 CD LYS A 4 29.446 4.690 6.137 1.00 0.00 C ATOM 67 CE LYS A 4 30.241 5.150 7.362 1.00 0.00 C ATOM 68 NZ LYS A 4 30.895 6.451 7.095 1.00 0.00 N ATOM 0 H LYS A 4 24.718 4.502 4.684 1.00 0.00 H new ATOM 0 HA LYS A 4 25.964 2.908 6.842 1.00 0.00 H new ATOM 0 HB2 LYS A 4 27.005 5.458 5.741 1.00 0.00 H new ATOM 0 HB3 LYS A 4 26.916 5.318 7.485 1.00 0.00 H new ATOM 0 HG2 LYS A 4 28.381 3.453 7.547 1.00 0.00 H new ATOM 0 HG3 LYS A 4 28.087 3.036 5.871 1.00 0.00 H new ATOM 0 HD2 LYS A 4 30.084 4.089 5.489 1.00 0.00 H new ATOM 0 HD3 LYS A 4 29.130 5.557 5.557 1.00 0.00 H new ATOM 0 HE2 LYS A 4 29.577 5.239 8.222 1.00 0.00 H new ATOM 0 HE3 LYS A 4 30.993 4.403 7.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 31.430 6.749 7.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 31.544 6.354 6.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 30.171 7.164 6.874 1.00 0.00 H new ATOM 81 N ILE A 5 23.333 4.264 6.646 1.00 0.00 N ATOM 82 CA ILE A 5 22.113 4.716 7.296 1.00 0.00 C ATOM 83 C ILE A 5 21.590 3.611 8.215 1.00 0.00 C ATOM 84 O ILE A 5 21.805 3.651 9.426 1.00 0.00 O ATOM 85 CB ILE A 5 21.094 5.186 6.256 1.00 0.00 C ATOM 86 CG1 ILE A 5 21.713 6.212 5.305 1.00 0.00 C ATOM 87 CG2 ILE A 5 19.829 5.718 6.931 1.00 0.00 C ATOM 88 CD1 ILE A 5 21.607 7.626 5.881 1.00 0.00 C ATOM 0 H ILE A 5 23.196 3.843 5.727 1.00 0.00 H new ATOM 0 HA ILE A 5 22.315 5.584 7.924 1.00 0.00 H new ATOM 0 HB ILE A 5 20.800 4.327 5.653 1.00 0.00 H new ATOM 0 HG12 ILE A 5 22.760 5.965 5.129 1.00 0.00 H new ATOM 0 HG13 ILE A 5 21.208 6.170 4.340 1.00 0.00 H new ATOM 0 HG21 ILE A 5 19.121 6.046 6.170 1.00 0.00 H new ATOM 0 HG22 ILE A 5 19.377 4.928 7.531 1.00 0.00 H new ATOM 0 HG23 ILE A 5 20.086 6.560 7.574 1.00 0.00 H new ATOM 0 HD11 ILE A 5 22.054 8.337 5.186 1.00 0.00 H new ATOM 0 HD12 ILE A 5 20.558 7.879 6.034 1.00 0.00 H new ATOM 0 HD13 ILE A 5 22.133 7.671 6.834 1.00 0.00 H new ATOM 100 N TRP A 6 20.915 2.649 7.605 1.00 0.00 N ATOM 101 CA TRP A 6 20.359 1.533 8.353 1.00 0.00 C ATOM 102 C TRP A 6 19.141 2.043 9.126 1.00 0.00 C ATOM 103 O TRP A 6 18.027 1.562 8.925 1.00 0.00 O ATOM 104 CB TRP A 6 21.417 0.898 9.256 1.00 0.00 C ATOM 105 CG TRP A 6 22.736 0.584 8.546 1.00 0.00 C ATOM 106 CD1 TRP A 6 22.938 -0.246 7.514 1.00 0.00 C ATOM 107 CD2 TRP A 6 24.032 1.135 8.857 1.00 0.00 C ATOM 108 NE1 TRP A 6 24.267 -0.271 7.140 1.00 0.00 N ATOM 109 CE2 TRP A 6 24.953 0.595 7.983 1.00 0.00 C ATOM 110 CE3 TRP A 6 24.415 2.059 9.846 1.00 0.00 C ATOM 111 CZ2 TRP A 6 26.315 0.916 8.008 1.00 0.00 C ATOM 112 CZ3 TRP A 6 25.780 2.369 9.859 1.00 0.00 C ATOM 113 CH2 TRP A 6 26.720 1.834 8.985 1.00 0.00 C ATOM 0 H TRP A 6 20.740 2.618 6.601 1.00 0.00 H new ATOM 0 HA TRP A 6 20.037 0.739 7.680 1.00 0.00 H new ATOM 0 HB2 TRP A 6 21.617 1.569 10.091 1.00 0.00 H new ATOM 0 HB3 TRP A 6 21.015 -0.023 9.677 1.00 0.00 H new ATOM 0 HD1 TRP A 6 22.160 -0.822 7.035 1.00 0.00 H new ATOM 0 HE1 TRP A 6 24.671 -0.824 6.384 1.00 0.00 H new ATOM 0 HE3 TRP A 6 23.712 2.495 10.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 27.016 0.479 7.312 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 26.128 3.073 10.600 1.00 0.00 H new ATOM 0 HH2 TRP A 6 27.757 2.125 9.059 1.00 0.00 H new ATOM 124 N PHE A 7 19.394 3.011 9.994 1.00 0.00 N ATOM 125 CA PHE A 7 18.331 3.591 10.799 1.00 0.00 C ATOM 126 C PHE A 7 17.648 4.741 10.056 1.00 0.00 C ATOM 127 O PHE A 7 17.259 5.736 10.668 1.00 0.00 O ATOM 128 CB PHE A 7 18.982 4.136 12.072 1.00 0.00 C ATOM 129 CG PHE A 7 20.277 4.911 11.826 1.00 0.00 C ATOM 130 CD1 PHE A 7 20.268 6.021 11.039 1.00 0.00 C ATOM 131 CD2 PHE A 7 21.440 4.491 12.394 1.00 0.00 C ATOM 132 CE1 PHE A 7 21.471 6.740 10.813 1.00 0.00 C ATOM 133 CE2 PHE A 7 22.643 5.210 12.166 1.00 0.00 C ATOM 134 CZ PHE A 7 22.633 6.320 11.380 1.00 0.00 C ATOM 0 H PHE A 7 20.319 3.409 10.158 1.00 0.00 H new ATOM 0 HA PHE A 7 17.576 2.837 11.020 1.00 0.00 H new ATOM 0 HB2 PHE A 7 18.272 4.788 12.581 1.00 0.00 H new ATOM 0 HB3 PHE A 7 19.191 3.305 12.746 1.00 0.00 H new ATOM 0 HD1 PHE A 7 19.346 6.355 10.586 1.00 0.00 H new ATOM 0 HD2 PHE A 7 21.448 3.610 13.019 1.00 0.00 H new ATOM 0 HE1 PHE A 7 21.463 7.622 10.190 1.00 0.00 H new ATOM 0 HE2 PHE A 7 23.566 4.876 12.617 1.00 0.00 H new ATOM 0 HZ PHE A 7 23.548 6.867 11.206 1.00 0.00 H new ATOM 144 N GLN A 8 17.522 4.568 8.749 1.00 0.00 N ATOM 145 CA GLN A 8 16.892 5.579 7.918 1.00 0.00 C ATOM 146 C GLN A 8 16.962 5.174 6.444 1.00 0.00 C ATOM 147 O GLN A 8 17.171 6.017 5.573 1.00 0.00 O ATOM 148 CB GLN A 8 17.534 6.950 8.139 1.00 0.00 C ATOM 149 CG GLN A 8 16.556 7.910 8.818 1.00 0.00 C ATOM 150 CD GLN A 8 17.282 8.822 9.810 1.00 0.00 C ATOM 151 OE1 GLN A 8 18.029 8.380 10.667 1.00 0.00 O ATOM 152 NE2 GLN A 8 17.021 10.116 9.645 1.00 0.00 N ATOM 0 H GLN A 8 17.846 3.742 8.245 1.00 0.00 H new ATOM 0 HA GLN A 8 15.843 5.654 8.206 1.00 0.00 H new ATOM 0 HB2 GLN A 8 18.428 6.842 8.753 1.00 0.00 H new ATOM 0 HB3 GLN A 8 17.852 7.365 7.183 1.00 0.00 H new ATOM 0 HG2 GLN A 8 16.052 8.515 8.064 1.00 0.00 H new ATOM 0 HG3 GLN A 8 15.785 7.342 9.338 1.00 0.00 H new ATOM 0 HE21 GLN A 8 16.385 10.418 8.907 1.00 0.00 H new ATOM 0 HE22 GLN A 8 17.457 10.806 10.257 1.00 0.00 H new ATOM 161 N ASN A 9 16.783 3.882 6.210 1.00 0.00 N ATOM 162 CA ASN A 9 16.824 3.354 4.856 1.00 0.00 C ATOM 163 C ASN A 9 15.502 2.644 4.551 1.00 0.00 C ATOM 164 O ASN A 9 15.250 1.552 5.055 1.00 0.00 O ATOM 165 CB ASN A 9 17.955 2.336 4.696 1.00 0.00 C ATOM 166 CG ASN A 9 18.124 1.932 3.230 1.00 0.00 C ATOM 167 OD1 ASN A 9 17.069 1.305 2.716 1.00 0.00 O flip ATOM 168 ND2 ASN A 9 19.144 2.174 2.607 1.00 0.00 N flip ATOM 0 H ASN A 9 16.609 3.185 6.935 1.00 0.00 H new ATOM 0 HA ASN A 9 16.990 4.187 4.173 1.00 0.00 H new ATOM 0 HB2 ASN A 9 18.887 2.760 5.070 1.00 0.00 H new ATOM 0 HB3 ASN A 9 17.742 1.453 5.298 1.00 0.00 H new ATOM 0 HD21 ASN A 9 19.917 2.659 3.063 1.00 0.00 H new ATOM 0 HD22 ASN A 9 19.224 1.891 1.630 1.00 0.00 H new ATOM 175 N ARG A 10 14.695 3.295 3.726 1.00 0.00 N ATOM 176 CA ARG A 10 13.407 2.740 3.347 1.00 0.00 C ATOM 177 C ARG A 10 12.647 3.723 2.454 1.00 0.00 C ATOM 178 O ARG A 10 11.925 3.313 1.547 1.00 0.00 O ATOM 179 CB ARG A 10 12.560 2.423 4.582 1.00 0.00 C ATOM 180 CG ARG A 10 12.589 3.582 5.579 1.00 0.00 C ATOM 181 CD ARG A 10 11.532 4.634 5.230 1.00 0.00 C ATOM 182 NE ARG A 10 12.115 5.990 5.332 1.00 0.00 N ATOM 183 CZ ARG A 10 11.398 7.105 5.585 1.00 0.00 C ATOM 184 NH1 ARG A 10 10.062 7.034 5.763 1.00 0.00 N ATOM 185 NH2 ARG A 10 12.022 8.266 5.654 1.00 0.00 N ATOM 0 H ARG A 10 14.908 4.201 3.310 1.00 0.00 H new ATOM 0 HA ARG A 10 13.592 1.816 2.800 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.532 2.224 4.281 1.00 0.00 H new ATOM 0 HB3 ARG A 10 12.933 1.518 5.061 1.00 0.00 H new ATOM 0 HG2 ARG A 10 12.412 3.204 6.586 1.00 0.00 H new ATOM 0 HG3 ARG A 10 13.578 4.041 5.580 1.00 0.00 H new ATOM 0 HD2 ARG A 10 11.158 4.465 4.220 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.680 4.544 5.904 1.00 0.00 H new ATOM 0 HE ARG A 10 13.122 6.088 5.203 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.587 6.133 5.707 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.527 7.881 5.954 1.00 0.00 H new ATOM 0 HH21 ARG A 10 13.032 8.311 5.517 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.494 9.118 5.844 1.00 0.00 H new ATOM 198 N ARG A 11 12.836 5.003 2.743 1.00 0.00 N ATOM 199 CA ARG A 11 12.178 6.048 1.978 1.00 0.00 C ATOM 200 C ARG A 11 12.590 5.967 0.507 1.00 0.00 C ATOM 201 O ARG A 11 11.959 6.581 -0.352 1.00 0.00 O ATOM 202 CB ARG A 11 12.527 7.434 2.524 1.00 0.00 C ATOM 203 CG ARG A 11 11.395 8.429 2.257 1.00 0.00 C ATOM 204 CD ARG A 11 11.787 9.424 1.163 1.00 0.00 C ATOM 205 NE ARG A 11 11.946 10.777 1.741 1.00 0.00 N ATOM 206 CZ ARG A 11 10.915 11.590 2.056 1.00 0.00 C ATOM 207 NH1 ARG A 11 9.641 11.193 1.851 1.00 0.00 N ATOM 208 NH2 ARG A 11 11.172 12.779 2.568 1.00 0.00 N ATOM 0 H ARG A 11 13.436 5.339 3.497 1.00 0.00 H new ATOM 0 HA ARG A 11 11.102 5.897 2.066 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.715 7.370 3.596 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.447 7.791 2.060 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.495 7.891 1.959 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.155 8.967 3.174 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.718 9.110 0.691 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.024 9.440 0.384 1.00 0.00 H new ATOM 0 HE ARG A 11 12.893 11.116 1.912 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.451 10.272 1.455 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.868 11.814 2.092 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.137 13.071 2.720 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.405 13.406 2.812 1.00 0.00 H new ATOM 221 N MET A 12 13.645 5.206 0.261 1.00 0.00 N ATOM 222 CA MET A 12 14.150 5.037 -1.091 1.00 0.00 C ATOM 223 C MET A 12 13.266 4.077 -1.890 1.00 0.00 C ATOM 224 O MET A 12 13.503 3.850 -3.075 1.00 0.00 O ATOM 225 CB MET A 12 15.578 4.493 -1.040 1.00 0.00 C ATOM 226 CG MET A 12 15.608 3.087 -0.438 1.00 0.00 C ATOM 227 SD MET A 12 15.638 1.866 -1.739 1.00 0.00 S ATOM 228 CE MET A 12 17.099 0.952 -1.274 1.00 0.00 C ATOM 0 H MET A 12 14.165 4.698 0.976 1.00 0.00 H new ATOM 0 HA MET A 12 14.140 6.008 -1.586 1.00 0.00 H new ATOM 0 HB2 MET A 12 15.999 4.471 -2.045 1.00 0.00 H new ATOM 0 HB3 MET A 12 16.204 5.160 -0.447 1.00 0.00 H new ATOM 0 HG2 MET A 12 16.486 2.974 0.198 1.00 0.00 H new ATOM 0 HG3 MET A 12 14.734 2.935 0.195 1.00 0.00 H new ATOM 0 HE1 MET A 12 17.266 0.145 -1.987 1.00 0.00 H new ATOM 0 HE2 MET A 12 17.961 1.619 -1.273 1.00 0.00 H new ATOM 0 HE3 MET A 12 16.964 0.533 -0.277 1.00 0.00 H new ATOM 238 N LYS A 13 12.264 3.540 -1.209 1.00 0.00 N ATOM 239 CA LYS A 13 11.343 2.611 -1.840 1.00 0.00 C ATOM 240 C LYS A 13 10.343 2.104 -0.799 1.00 0.00 C ATOM 241 O LYS A 13 10.402 0.945 -0.389 1.00 0.00 O ATOM 242 CB LYS A 13 12.112 1.494 -2.550 1.00 0.00 C ATOM 243 CG LYS A 13 11.563 1.259 -3.958 1.00 0.00 C ATOM 244 CD LYS A 13 12.627 1.555 -5.017 1.00 0.00 C ATOM 245 CE LYS A 13 11.989 1.782 -6.388 1.00 0.00 C ATOM 246 NZ LYS A 13 12.238 3.164 -6.854 1.00 0.00 N ATOM 0 H LYS A 13 12.070 3.731 -0.226 1.00 0.00 H new ATOM 0 HA LYS A 13 10.767 3.114 -2.617 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.169 1.755 -2.607 1.00 0.00 H new ATOM 0 HB3 LYS A 13 12.041 0.574 -1.970 1.00 0.00 H new ATOM 0 HG2 LYS A 13 11.227 0.227 -4.054 1.00 0.00 H new ATOM 0 HG3 LYS A 13 10.693 1.894 -4.124 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.198 2.437 -4.727 1.00 0.00 H new ATOM 0 HD3 LYS A 13 13.331 0.724 -5.073 1.00 0.00 H new ATOM 0 HE2 LYS A 13 12.396 1.071 -7.107 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.916 1.599 -6.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.798 3.301 -7.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 11.829 3.838 -6.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 13.263 3.326 -6.928 1.00 0.00 H new ATOM 259 N TRP A 14 9.448 2.996 -0.402 1.00 0.00 N ATOM 260 CA TRP A 14 8.436 2.653 0.584 1.00 0.00 C ATOM 261 C TRP A 14 7.355 1.828 -0.116 1.00 0.00 C ATOM 262 O TRP A 14 6.181 2.194 -0.098 1.00 0.00 O ATOM 263 CB TRP A 14 7.885 3.908 1.263 1.00 0.00 C ATOM 264 CG TRP A 14 7.202 4.885 0.304 1.00 0.00 C ATOM 265 CD1 TRP A 14 5.891 5.015 0.054 1.00 0.00 C ATOM 266 CD2 TRP A 14 7.851 5.869 -0.528 1.00 0.00 C ATOM 267 NE1 TRP A 14 5.650 6.008 -0.874 1.00 0.00 N ATOM 268 CE2 TRP A 14 6.879 6.544 -1.240 1.00 0.00 C ATOM 269 CE3 TRP A 14 9.214 6.180 -0.674 1.00 0.00 C ATOM 270 CZ2 TRP A 14 7.167 7.570 -2.147 1.00 0.00 C ATOM 271 CZ3 TRP A 14 9.485 7.208 -1.585 1.00 0.00 C ATOM 272 CH2 TRP A 14 8.518 7.897 -2.309 1.00 0.00 C ATOM 0 H TRP A 14 9.402 3.956 -0.745 1.00 0.00 H new ATOM 0 HA TRP A 14 8.866 2.054 1.386 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.171 3.610 2.031 1.00 0.00 H new ATOM 0 HB3 TRP A 14 8.701 4.423 1.770 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.121 4.418 0.520 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.737 6.296 -1.227 1.00 0.00 H new ATOM 0 HE3 TRP A 14 9.991 5.667 -0.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.388 8.082 -2.693 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 10.518 7.485 -1.736 1.00 0.00 H new ATOM 0 HH2 TRP A 14 8.808 8.681 -2.993 1.00 0.00 H new ATOM 283 N LYS A 15 7.789 0.730 -0.717 1.00 0.00 N ATOM 284 CA LYS A 15 6.873 -0.151 -1.422 1.00 0.00 C ATOM 285 C LYS A 15 7.091 -1.590 -0.951 1.00 0.00 C ATOM 286 O LYS A 15 6.737 -2.537 -1.652 1.00 0.00 O ATOM 287 CB LYS A 15 7.012 0.030 -2.934 1.00 0.00 C ATOM 288 CG LYS A 15 6.010 1.059 -3.460 1.00 0.00 C ATOM 289 CD LYS A 15 6.568 2.479 -3.342 1.00 0.00 C ATOM 290 CE LYS A 15 5.540 3.512 -3.807 1.00 0.00 C ATOM 291 NZ LYS A 15 4.817 4.082 -2.647 1.00 0.00 N ATOM 0 H LYS A 15 8.764 0.430 -0.730 1.00 0.00 H new ATOM 0 HA LYS A 15 5.840 0.107 -1.188 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.026 0.350 -3.173 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.853 -0.925 -3.434 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.774 0.843 -4.502 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.078 0.983 -2.900 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.848 2.679 -2.308 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.475 2.568 -3.940 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.040 4.308 -4.359 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.831 3.046 -4.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.135 4.794 -2.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.311 3.324 -2.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.497 4.530 -2.000 1.00 0.00 H new ATOM 304 N LYS A 16 7.674 -1.709 0.233 1.00 0.00 N ATOM 305 CA LYS A 16 7.944 -3.018 0.805 1.00 0.00 C ATOM 306 C LYS A 16 6.658 -3.576 1.417 1.00 0.00 C ATOM 307 O LYS A 16 6.620 -3.897 2.605 1.00 0.00 O ATOM 308 CB LYS A 16 9.112 -2.940 1.791 1.00 0.00 C ATOM 309 CG LYS A 16 10.414 -2.581 1.071 1.00 0.00 C ATOM 310 CD LYS A 16 10.988 -3.795 0.338 1.00 0.00 C ATOM 311 CE LYS A 16 12.485 -3.622 0.079 1.00 0.00 C ATOM 312 NZ LYS A 16 13.200 -4.899 0.297 1.00 0.00 N ATOM 0 H LYS A 16 7.967 -0.922 0.812 1.00 0.00 H new ATOM 0 HA LYS A 16 8.258 -3.717 0.030 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.898 -2.194 2.556 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.226 -3.896 2.302 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.230 -1.776 0.360 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.142 -2.209 1.792 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.819 -4.695 0.930 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.465 -3.933 -0.608 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.646 -3.278 -0.943 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.888 -2.855 0.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.215 -4.764 0.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.061 -5.211 1.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.827 -5.621 -0.352 1.00 0.00 H new ATOM 325 N ARG A 17 5.637 -3.677 0.581 1.00 0.00 N ATOM 326 CA ARG A 17 4.353 -4.193 1.025 1.00 0.00 C ATOM 327 C ARG A 17 3.388 -4.303 -0.158 1.00 0.00 C ATOM 328 O ARG A 17 2.606 -5.250 -0.239 1.00 0.00 O ATOM 329 CB ARG A 17 3.736 -3.287 2.093 1.00 0.00 C ATOM 330 CG ARG A 17 3.493 -1.879 1.546 1.00 0.00 C ATOM 331 CD ARG A 17 2.083 -1.750 0.971 1.00 0.00 C ATOM 332 NE ARG A 17 1.343 -0.681 1.679 1.00 0.00 N ATOM 333 CZ ARG A 17 0.654 -0.869 2.824 1.00 0.00 C ATOM 334 NH1 ARG A 17 0.604 -2.087 3.402 1.00 0.00 N ATOM 335 NH2 ARG A 17 0.029 0.158 3.371 1.00 0.00 N ATOM 0 H ARG A 17 5.672 -3.410 -0.403 1.00 0.00 H new ATOM 0 HA ARG A 17 4.522 -5.180 1.454 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.794 -3.714 2.437 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.398 -3.236 2.958 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.634 -1.147 2.341 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.227 -1.654 0.772 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.135 -1.524 -0.094 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.553 -2.697 1.070 1.00 0.00 H new ATOM 0 HE ARG A 17 1.355 0.256 1.276 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.089 -2.875 2.974 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.081 -2.220 4.267 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.072 1.076 2.928 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.496 0.033 4.236 1.00 0.00 H new ATOM 348 N VAL A 18 3.474 -3.324 -1.046 1.00 0.00 N ATOM 349 CA VAL A 18 2.618 -3.300 -2.220 1.00 0.00 C ATOM 350 C VAL A 18 2.869 -4.558 -3.054 1.00 0.00 C ATOM 351 O VAL A 18 1.934 -5.291 -3.376 1.00 0.00 O ATOM 352 CB VAL A 18 2.844 -2.007 -3.006 1.00 0.00 C ATOM 353 CG1 VAL A 18 4.222 -2.004 -3.671 1.00 0.00 C ATOM 354 CG2 VAL A 18 1.736 -1.793 -4.039 1.00 0.00 C ATOM 0 H VAL A 18 4.124 -2.541 -0.976 1.00 0.00 H new ATOM 0 HA VAL A 18 1.568 -3.307 -1.928 1.00 0.00 H new ATOM 0 HB VAL A 18 2.810 -1.176 -2.302 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.357 -1.074 -4.223 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.995 -2.088 -2.907 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.297 -2.848 -4.357 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.920 -0.867 -4.584 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.724 -2.629 -4.738 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.773 -1.730 -3.532 1.00 0.00 H new ATOM 364 N PHE A 19 4.135 -4.771 -3.380 1.00 0.00 N ATOM 365 CA PHE A 19 4.521 -5.929 -4.170 1.00 0.00 C ATOM 366 C PHE A 19 4.003 -7.221 -3.537 1.00 0.00 C ATOM 367 O PHE A 19 3.862 -8.237 -4.217 1.00 0.00 O ATOM 368 CB PHE A 19 6.050 -5.963 -4.195 1.00 0.00 C ATOM 369 CG PHE A 19 6.697 -4.618 -4.528 1.00 0.00 C ATOM 370 CD1 PHE A 19 6.318 -3.938 -5.643 1.00 0.00 C ATOM 371 CD2 PHE A 19 7.653 -4.103 -3.708 1.00 0.00 C ATOM 372 CE1 PHE A 19 6.921 -2.689 -5.952 1.00 0.00 C ATOM 373 CE2 PHE A 19 8.254 -2.853 -4.017 1.00 0.00 C ATOM 374 CZ PHE A 19 7.876 -2.173 -5.132 1.00 0.00 C ATOM 0 H PHE A 19 4.907 -4.161 -3.112 1.00 0.00 H new ATOM 0 HA PHE A 19 4.100 -5.854 -5.172 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.412 -6.298 -3.223 1.00 0.00 H new ATOM 0 HB3 PHE A 19 6.375 -6.702 -4.927 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.559 -4.347 -6.293 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.955 -4.644 -2.823 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.621 -2.149 -6.838 1.00 0.00 H new ATOM 0 HE2 PHE A 19 9.012 -2.443 -3.366 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.334 -1.223 -5.367 1.00 0.00 H new ATOM 384 N ASN A 20 3.734 -7.143 -2.242 1.00 0.00 N ATOM 385 CA ASN A 20 3.235 -8.293 -1.509 1.00 0.00 C ATOM 386 C ASN A 20 2.211 -9.036 -2.370 1.00 0.00 C ATOM 387 O ASN A 20 2.493 -10.114 -2.887 1.00 0.00 O ATOM 388 CB ASN A 20 2.544 -7.865 -0.214 1.00 0.00 C ATOM 389 CG ASN A 20 2.107 -9.082 0.604 1.00 0.00 C ATOM 390 OD1 ASN A 20 2.098 -10.208 0.133 1.00 0.00 O ATOM 391 ND2 ASN A 20 1.747 -8.795 1.851 1.00 0.00 N ATOM 0 H ASN A 20 3.853 -6.299 -1.681 1.00 0.00 H new ATOM 0 HA ASN A 20 4.084 -8.933 -1.268 1.00 0.00 H new ATOM 0 HB2 ASN A 20 3.222 -7.249 0.377 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.676 -7.249 -0.448 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.440 -9.539 2.477 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.778 -7.831 2.182 1.00 0.00 H new ATOM 398 N ASP A 21 1.041 -8.426 -2.497 1.00 0.00 N ATOM 399 CA ASP A 21 -0.029 -9.015 -3.286 1.00 0.00 C ATOM 400 C ASP A 21 0.011 -8.438 -4.702 1.00 0.00 C ATOM 401 O ASP A 21 -1.002 -8.422 -5.399 1.00 0.00 O ATOM 402 CB ASP A 21 -1.398 -8.696 -2.684 1.00 0.00 C ATOM 403 CG ASP A 21 -1.474 -7.376 -1.913 1.00 0.00 C ATOM 404 OD1 ASP A 21 -2.074 -7.303 -0.830 1.00 0.00 O ATOM 405 OD2 ASP A 21 -0.876 -6.381 -2.475 1.00 0.00 O ATOM 0 H ASP A 21 0.810 -7.530 -2.067 1.00 0.00 H new ATOM 0 HA ASP A 21 0.116 -10.095 -3.297 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -2.135 -8.673 -3.487 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -1.682 -9.508 -2.014 1.00 0.00 H new ATOM 411 N ALA A 22 1.193 -7.976 -5.086 1.00 0.00 N ATOM 412 CA ALA A 22 1.377 -7.399 -6.406 1.00 0.00 C ATOM 413 C ALA A 22 0.199 -6.477 -6.725 1.00 0.00 C ATOM 414 O ALA A 22 -0.136 -6.272 -7.891 1.00 0.00 O ATOM 415 CB ALA A 22 1.537 -8.519 -7.436 1.00 0.00 C ATOM 0 H ALA A 22 2.032 -7.990 -4.506 1.00 0.00 H new ATOM 0 HA ALA A 22 2.284 -6.796 -6.437 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.675 -8.085 -8.426 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.406 -9.126 -7.181 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.644 -9.145 -7.435 1.00 0.00 H new ATOM 421 N ARG A 23 -0.399 -5.946 -5.669 1.00 0.00 N ATOM 422 CA ARG A 23 -1.534 -5.052 -5.822 1.00 0.00 C ATOM 423 C ARG A 23 -2.752 -5.822 -6.332 1.00 0.00 C ATOM 424 O ARG A 23 -3.429 -5.379 -7.258 1.00 0.00 O ATOM 425 CB ARG A 23 -1.213 -3.916 -6.795 1.00 0.00 C ATOM 426 CG ARG A 23 0.116 -3.247 -6.437 1.00 0.00 C ATOM 427 CD ARG A 23 0.936 -2.949 -7.694 1.00 0.00 C ATOM 428 NE ARG A 23 0.927 -1.495 -7.972 1.00 0.00 N ATOM 429 CZ ARG A 23 1.818 -0.872 -8.772 1.00 0.00 C ATOM 430 NH1 ARG A 23 2.798 -1.571 -9.381 1.00 0.00 N ATOM 431 NH2 ARG A 23 1.715 0.433 -8.950 1.00 0.00 N ATOM 0 H ARG A 23 -0.119 -6.118 -4.703 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.754 -4.626 -4.843 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.166 -4.306 -7.812 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.014 -3.177 -6.774 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.074 -2.321 -5.894 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.686 -3.896 -5.772 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.961 -3.296 -7.560 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.524 -3.493 -8.544 1.00 0.00 H new ATOM 0 HE ARG A 23 0.202 -0.928 -7.531 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.870 -2.578 -9.239 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.467 -1.092 -9.984 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.971 0.954 -8.486 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.380 0.920 -9.551 1.00 0.00 H new ATOM 444 N ASP A 24 -2.995 -6.966 -5.707 1.00 0.00 N ATOM 445 CA ASP A 24 -4.120 -7.802 -6.086 1.00 0.00 C ATOM 446 C ASP A 24 -4.981 -8.083 -4.853 1.00 0.00 C ATOM 447 O ASP A 24 -6.014 -7.446 -4.654 1.00 0.00 O ATOM 448 CB ASP A 24 -3.644 -9.144 -6.646 1.00 0.00 C ATOM 449 CG ASP A 24 -3.265 -9.129 -8.128 1.00 0.00 C ATOM 450 OD1 ASP A 24 -3.723 -9.973 -8.913 1.00 0.00 O ATOM 451 OD2 ASP A 24 -2.454 -8.188 -8.474 1.00 0.00 O ATOM 0 H ASP A 24 -2.431 -7.333 -4.940 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.690 -7.273 -6.850 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.781 -9.475 -6.069 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.431 -9.883 -6.495 1.00 0.00 H new ATOM 457 N ILE A 25 -4.523 -9.036 -4.056 1.00 0.00 N ATOM 458 CA ILE A 25 -5.238 -9.409 -2.847 1.00 0.00 C ATOM 459 C ILE A 25 -4.289 -10.155 -1.908 1.00 0.00 C ATOM 460 O ILE A 25 -3.984 -9.675 -0.817 1.00 0.00 O ATOM 461 CB ILE A 25 -6.504 -10.195 -3.194 1.00 0.00 C ATOM 462 CG1 ILE A 25 -7.677 -9.253 -3.469 1.00 0.00 C ATOM 463 CG2 ILE A 25 -6.833 -11.215 -2.102 1.00 0.00 C ATOM 464 CD1 ILE A 25 -7.714 -8.112 -2.449 1.00 0.00 C ATOM 0 H ILE A 25 -3.665 -9.562 -4.223 1.00 0.00 H new ATOM 0 HA ILE A 25 -5.578 -8.520 -2.316 1.00 0.00 H new ATOM 0 HB ILE A 25 -6.318 -10.753 -4.111 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -7.591 -8.843 -4.475 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -8.613 -9.811 -3.431 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -7.737 -11.760 -2.374 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -6.005 -11.916 -1.997 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -6.992 -10.697 -1.156 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -8.557 -7.456 -2.667 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -7.824 -8.524 -1.446 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -6.787 -7.542 -2.507 1.00 0.00 H new ATOM 476 N ILE A 26 -3.848 -11.318 -2.364 1.00 0.00 N ATOM 477 CA ILE A 26 -2.940 -12.136 -1.579 1.00 0.00 C ATOM 478 C ILE A 26 -1.837 -12.682 -2.488 1.00 0.00 C ATOM 479 O ILE A 26 -1.457 -13.847 -2.378 1.00 0.00 O ATOM 480 CB ILE A 26 -3.712 -13.222 -0.827 1.00 0.00 C ATOM 481 CG1 ILE A 26 -4.774 -12.608 0.087 1.00 0.00 C ATOM 482 CG2 ILE A 26 -2.758 -14.141 -0.059 1.00 0.00 C ATOM 483 CD1 ILE A 26 -6.138 -13.261 -0.142 1.00 0.00 C ATOM 0 H ILE A 26 -4.103 -11.714 -3.269 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.452 -11.535 -0.812 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.234 -13.838 -1.559 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.478 -12.732 1.129 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.844 -11.536 -0.099 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.332 -14.904 0.467 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.073 -14.620 -0.758 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.189 -13.554 0.662 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.875 -12.806 0.520 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.442 -13.115 -1.178 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.070 -14.328 0.069 1.00 0.00 H new ATOM 495 N GLN A 27 -1.353 -11.816 -3.365 1.00 0.00 N ATOM 496 CA GLN A 27 -0.301 -12.197 -4.292 1.00 0.00 C ATOM 497 C GLN A 27 -0.817 -13.248 -5.276 1.00 0.00 C ATOM 498 O GLN A 27 -0.048 -13.792 -6.067 1.00 0.00 O ATOM 499 CB GLN A 27 0.932 -12.704 -3.543 1.00 0.00 C ATOM 500 CG GLN A 27 2.062 -13.048 -4.516 1.00 0.00 C ATOM 501 CD GLN A 27 3.409 -13.114 -3.792 1.00 0.00 C ATOM 502 OE1 GLN A 27 3.494 -13.415 -2.612 1.00 0.00 O ATOM 503 NE2 GLN A 27 4.451 -12.816 -4.562 1.00 0.00 N ATOM 0 H GLN A 27 -1.670 -10.851 -3.454 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.003 -11.314 -4.857 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.272 -11.944 -2.839 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.670 -13.586 -2.958 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.855 -14.005 -4.995 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.106 -12.299 -5.307 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.308 -12.573 -5.542 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.394 -12.831 -4.173 1.00 0.00 H new ATOM 512 N ARG A 28 -2.114 -13.503 -5.195 1.00 0.00 N ATOM 513 CA ARG A 28 -2.741 -14.481 -6.068 1.00 0.00 C ATOM 514 C ARG A 28 -2.338 -15.898 -5.655 1.00 0.00 C ATOM 515 O ARG A 28 -1.898 -16.689 -6.487 1.00 0.00 O ATOM 516 CB ARG A 28 -2.344 -14.250 -7.527 1.00 0.00 C ATOM 517 CG ARG A 28 -2.231 -12.756 -7.835 1.00 0.00 C ATOM 518 CD ARG A 28 -0.778 -12.360 -8.108 1.00 0.00 C ATOM 519 NE ARG A 28 -0.715 -11.425 -9.254 1.00 0.00 N ATOM 520 CZ ARG A 28 -0.648 -11.814 -10.545 1.00 0.00 C ATOM 521 NH1 ARG A 28 -0.635 -13.126 -10.866 1.00 0.00 N ATOM 522 NH2 ARG A 28 -0.595 -10.893 -11.489 1.00 0.00 N ATOM 0 H ARG A 28 -2.749 -13.049 -4.538 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.821 -14.365 -5.974 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.392 -14.740 -7.730 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.084 -14.706 -8.185 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.847 -12.512 -8.701 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.618 -12.178 -6.996 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.347 -11.893 -7.223 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.184 -13.249 -8.320 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.723 -10.424 -9.056 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.676 -13.831 -10.130 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.584 -13.411 -11.844 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.605 -9.904 -11.238 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.544 -11.170 -12.469 1.00 0.00 H new ATOM 535 N MET A 29 -2.502 -16.175 -4.370 1.00 0.00 N ATOM 536 CA MET A 29 -2.161 -17.482 -3.836 1.00 0.00 C ATOM 537 C MET A 29 -3.247 -17.986 -2.884 1.00 0.00 C ATOM 538 O MET A 29 -3.619 -19.158 -2.926 1.00 0.00 O ATOM 539 CB MET A 29 -0.828 -17.397 -3.091 1.00 0.00 C ATOM 540 CG MET A 29 -1.029 -16.888 -1.662 1.00 0.00 C ATOM 541 SD MET A 29 0.545 -16.764 -0.831 1.00 0.00 S ATOM 542 CE MET A 29 0.258 -17.865 0.544 1.00 0.00 C ATOM 0 H MET A 29 -2.867 -15.516 -3.683 1.00 0.00 H new ATOM 0 HA MET A 29 -2.079 -18.183 -4.667 1.00 0.00 H new ATOM 0 HB2 MET A 29 -0.357 -18.380 -3.068 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.150 -16.731 -3.626 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.518 -15.914 -1.680 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.686 -17.565 -1.115 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.149 -17.905 1.170 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.583 -17.500 1.133 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.033 -18.864 0.170 1.00 0.00 H new ATOM 552 N HIS A 30 -3.726 -17.076 -2.049 1.00 0.00 N ATOM 553 CA HIS A 30 -4.762 -17.414 -1.087 1.00 0.00 C ATOM 554 C HIS A 30 -6.059 -16.692 -1.456 1.00 0.00 C ATOM 555 O HIS A 30 -7.012 -16.683 -0.678 1.00 0.00 O ATOM 556 CB HIS A 30 -4.299 -17.112 0.339 1.00 0.00 C ATOM 557 CG HIS A 30 -4.954 -17.973 1.393 1.00 0.00 C ATOM 558 ND1 HIS A 30 -5.163 -19.331 1.227 1.00 0.00 N ATOM 559 CD2 HIS A 30 -5.442 -17.656 2.627 1.00 0.00 C ATOM 560 CE1 HIS A 30 -5.752 -19.799 2.318 1.00 0.00 C ATOM 561 NE2 HIS A 30 -5.925 -18.759 3.183 1.00 0.00 N ATOM 0 H HIS A 30 -3.416 -16.105 -2.018 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.961 -18.485 -1.122 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.219 -17.246 0.395 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.503 -16.065 0.562 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.907 -19.878 0.405 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.436 -16.673 3.075 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.044 -20.824 2.492 1.00 0.00 H new ATOM 569 N LEU A 31 -6.054 -16.103 -2.643 1.00 0.00 N ATOM 570 CA LEU A 31 -7.218 -15.380 -3.124 1.00 0.00 C ATOM 571 C LEU A 31 -8.419 -16.326 -3.169 1.00 0.00 C ATOM 572 O LEU A 31 -8.438 -17.343 -2.478 1.00 0.00 O ATOM 573 CB LEU A 31 -6.915 -14.707 -4.465 1.00 0.00 C ATOM 574 CG LEU A 31 -7.113 -15.573 -5.710 1.00 0.00 C ATOM 575 CD1 LEU A 31 -7.943 -14.838 -6.764 1.00 0.00 C ATOM 576 CD2 LEU A 31 -5.769 -16.048 -6.267 1.00 0.00 C ATOM 0 H LEU A 31 -5.262 -16.112 -3.286 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.474 -14.572 -2.438 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.547 -13.824 -4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.882 -14.359 -4.449 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.674 -16.462 -5.422 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.068 -15.476 -7.639 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -8.921 -14.593 -6.351 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.432 -13.920 -7.055 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.938 -16.662 -7.152 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.161 -15.184 -6.535 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.249 -16.637 -5.511 1.00 0.00 H new ATOM 588 N ARG A 32 -9.392 -15.958 -3.990 1.00 0.00 N ATOM 589 CA ARG A 32 -10.595 -16.761 -4.133 1.00 0.00 C ATOM 590 C ARG A 32 -11.590 -16.065 -5.063 1.00 0.00 C ATOM 591 O ARG A 32 -12.711 -15.759 -4.660 1.00 0.00 O ATOM 592 CB ARG A 32 -11.259 -17.007 -2.778 1.00 0.00 C ATOM 593 CG ARG A 32 -11.821 -18.428 -2.691 1.00 0.00 C ATOM 594 CD ARG A 32 -10.823 -19.371 -2.017 1.00 0.00 C ATOM 595 NE ARG A 32 -10.825 -19.150 -0.554 1.00 0.00 N ATOM 596 CZ ARG A 32 -11.853 -19.477 0.259 1.00 0.00 C ATOM 597 NH1 ARG A 32 -12.970 -20.044 -0.243 1.00 0.00 N ATOM 598 NH2 ARG A 32 -11.747 -19.234 1.552 1.00 0.00 N ATOM 0 H ARG A 32 -9.372 -15.114 -4.563 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.304 -17.721 -4.560 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.533 -16.850 -1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.061 -16.285 -2.626 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.755 -18.420 -2.130 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.053 -18.793 -3.691 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.083 -20.406 -2.237 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.823 -19.202 -2.417 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.999 -18.724 -0.133 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.043 -20.229 -1.243 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.742 -20.288 0.378 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.899 -18.806 1.923 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.513 -19.474 2.181 1.00 0.00 H new ATOM 611 N GLN A 33 -11.145 -15.836 -6.289 1.00 0.00 N ATOM 612 CA GLN A 33 -11.984 -15.181 -7.280 1.00 0.00 C ATOM 613 C GLN A 33 -12.563 -16.212 -8.250 1.00 0.00 C ATOM 614 O GLN A 33 -12.415 -16.079 -9.464 1.00 0.00 O ATOM 615 CB GLN A 33 -11.203 -14.100 -8.030 1.00 0.00 C ATOM 616 CG GLN A 33 -11.539 -12.708 -7.490 1.00 0.00 C ATOM 617 CD GLN A 33 -11.664 -12.727 -5.965 1.00 0.00 C ATOM 618 OE1 GLN A 33 -12.749 -12.721 -5.406 1.00 0.00 O ATOM 619 NE2 GLN A 33 -10.497 -12.749 -5.327 1.00 0.00 N ATOM 0 H GLN A 33 -10.215 -16.092 -6.620 1.00 0.00 H new ATOM 0 HA GLN A 33 -12.811 -14.693 -6.763 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -10.133 -14.284 -7.931 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.438 -14.148 -9.093 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -10.763 -12.002 -7.786 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.473 -12.359 -7.931 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -9.626 -12.753 -5.857 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -10.473 -12.762 -4.307 1.00 0.00 H new ATOM 628 N TYR A 34 -13.208 -17.219 -7.679 1.00 0.00 N ATOM 629 CA TYR A 34 -13.810 -18.272 -8.478 1.00 0.00 C ATOM 630 C TYR A 34 -14.974 -17.731 -9.310 1.00 0.00 C ATOM 631 O TYR A 34 -15.522 -18.442 -10.151 1.00 0.00 O ATOM 632 CB TYR A 34 -14.345 -19.303 -7.483 1.00 0.00 C ATOM 633 CG TYR A 34 -13.344 -20.406 -7.131 1.00 0.00 C ATOM 634 CD1 TYR A 34 -12.897 -21.271 -8.109 1.00 0.00 C ATOM 635 CD2 TYR A 34 -12.888 -20.535 -5.835 1.00 0.00 C ATOM 636 CE1 TYR A 34 -11.955 -22.308 -7.778 1.00 0.00 C ATOM 637 CE2 TYR A 34 -11.946 -21.573 -5.503 1.00 0.00 C ATOM 638 CZ TYR A 34 -11.526 -22.408 -6.491 1.00 0.00 C ATOM 639 OH TYR A 34 -10.637 -23.388 -6.178 1.00 0.00 O ATOM 0 H TYR A 34 -13.327 -17.328 -6.672 1.00 0.00 H new ATOM 0 HA TYR A 34 -13.080 -18.696 -9.167 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -14.641 -18.790 -6.568 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -15.243 -19.761 -7.897 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -13.254 -21.170 -9.123 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -13.237 -19.858 -5.070 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.597 -22.991 -8.534 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -11.582 -21.686 -4.493 1.00 0.00 H new ATOM 0 HH TYR A 34 -10.419 -23.339 -5.224 1.00 0.00 H new ATOM 649 N GLU A 35 -15.319 -16.481 -9.045 1.00 0.00 N ATOM 650 CA GLU A 35 -16.408 -15.837 -9.759 1.00 0.00 C ATOM 651 C GLU A 35 -16.148 -15.871 -11.266 1.00 0.00 C ATOM 652 O GLU A 35 -17.083 -15.792 -12.062 1.00 0.00 O ATOM 653 CB GLU A 35 -16.612 -14.401 -9.270 1.00 0.00 C ATOM 654 CG GLU A 35 -18.100 -14.075 -9.133 1.00 0.00 C ATOM 655 CD GLU A 35 -18.332 -12.562 -9.139 1.00 0.00 C ATOM 656 OE1 GLU A 35 -17.602 -11.825 -9.818 1.00 0.00 O ATOM 657 OE2 GLU A 35 -19.314 -12.158 -8.406 1.00 0.00 O ATOM 0 H GLU A 35 -14.863 -15.896 -8.345 1.00 0.00 H new ATOM 0 HA GLU A 35 -17.326 -16.389 -9.556 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -16.117 -14.267 -8.308 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -16.146 -13.706 -9.968 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -18.654 -14.535 -9.952 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -18.486 -14.502 -8.207 1.00 0.00 H new ATOM 665 N LEU A 36 -14.876 -15.988 -11.613 1.00 0.00 N ATOM 666 CA LEU A 36 -14.482 -16.034 -13.010 1.00 0.00 C ATOM 667 C LEU A 36 -13.771 -17.359 -13.293 1.00 0.00 C ATOM 668 O LEU A 36 -13.512 -17.695 -14.448 1.00 0.00 O ATOM 669 CB LEU A 36 -13.650 -14.802 -13.373 1.00 0.00 C ATOM 670 CG LEU A 36 -12.132 -14.963 -13.268 1.00 0.00 C ATOM 671 CD1 LEU A 36 -11.720 -15.370 -11.852 1.00 0.00 C ATOM 672 CD2 LEU A 36 -11.609 -15.941 -14.321 1.00 0.00 C ATOM 0 H LEU A 36 -14.104 -16.052 -10.950 1.00 0.00 H new ATOM 0 HA LEU A 36 -15.361 -15.999 -13.654 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -13.895 -14.511 -14.395 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -13.954 -13.979 -12.726 1.00 0.00 H new ATOM 0 HG LEU A 36 -11.672 -13.996 -13.471 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -10.636 -15.478 -11.805 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -12.039 -14.604 -11.146 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -12.190 -16.319 -11.595 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.528 -16.037 -14.224 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -12.074 -16.916 -14.175 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -11.852 -15.569 -15.316 1.00 0.00 H new ATOM 684 N LEU A 37 -13.478 -18.078 -12.219 1.00 0.00 N ATOM 685 CA LEU A 37 -12.803 -19.359 -12.336 1.00 0.00 C ATOM 686 C LEU A 37 -11.762 -19.282 -13.456 1.00 0.00 C ATOM 687 O LEU A 37 -10.923 -20.171 -13.590 1.00 0.00 O ATOM 688 CB LEU A 37 -13.822 -20.486 -12.521 1.00 0.00 C ATOM 689 CG LEU A 37 -14.729 -20.375 -13.748 1.00 0.00 C ATOM 690 CD1 LEU A 37 -13.973 -20.750 -15.024 1.00 0.00 C ATOM 691 CD2 LEU A 37 -15.999 -21.211 -13.568 1.00 0.00 C ATOM 0 H LEU A 37 -13.696 -17.797 -11.263 1.00 0.00 H new ATOM 0 HA LEU A 37 -12.266 -19.592 -11.416 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -13.282 -21.431 -12.577 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -14.451 -20.530 -11.632 1.00 0.00 H new ATOM 0 HG LEU A 37 -15.039 -19.335 -13.851 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -14.640 -20.663 -15.881 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -13.124 -20.078 -15.155 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -13.615 -21.776 -14.946 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -16.627 -21.115 -14.454 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -15.729 -22.257 -13.427 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -16.547 -20.857 -12.695 1.00 0.00 H new TER 703 LEU A 37