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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 8 GLN : amide:sc= -3.63 K(o=-3.6,f=-5.9!) USER MOD Single : A 1 ARG N :NH3+ 160:sc= 0 (180deg=-0.412) USER MOD Single : A 2 GLN : amide:sc= -0.351 X(o=-0.35,f=-0.49) USER MOD Single : A 9 ASN : amide:sc= -0.268 X(o=-0.27,f=-0.028) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.0859 K(o=-0.086,f=-1.6!) USER MOD Single : A 27 GLN :FLIP amide:sc= -2.19 F(o=-4.7!,f=-2.2) USER MOD Single : A 29 MET CE :methyl -152:sc= -2.78 (180deg=-4.87!) USER MOD Single : A 30 HIS : no HD1:sc= -0.0779 X(o=-0.078,f=-0.51) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.549 F(o=-4.4!,f=-0.55) USER MOD Single : A 34 TYR OH : rot -12:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.261 -5.627 15.443 1.00 0.00 N ATOM 2 CA ARG A 1 -4.604 -6.457 14.448 1.00 0.00 C ATOM 3 C ARG A 1 -3.131 -6.065 14.317 1.00 0.00 C ATOM 4 O ARG A 1 -2.813 -4.900 14.080 1.00 0.00 O ATOM 5 CB ARG A 1 -5.283 -6.324 13.083 1.00 0.00 C ATOM 6 CG ARG A 1 -5.553 -4.856 12.747 1.00 0.00 C ATOM 7 CD ARG A 1 -5.513 -4.623 11.235 1.00 0.00 C ATOM 8 NE ARG A 1 -6.655 -5.307 10.588 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.667 -5.705 9.298 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.595 -5.492 8.505 1.00 0.00 N ATOM 11 NH2 ARG A 1 -7.742 -6.308 8.824 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.290 -5.654 15.293 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.041 -5.985 16.394 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.924 -4.647 15.355 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.680 -7.493 14.779 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -4.651 -6.767 12.313 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.221 -6.879 13.083 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.527 -4.563 13.138 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.811 -4.225 13.236 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.550 -3.555 11.022 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.575 -4.997 10.826 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.485 -5.489 11.152 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.768 -5.027 8.880 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.612 -5.796 7.531 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.547 -6.467 9.430 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -7.768 -6.615 7.852 1.00 0.00 H new ATOM 24 N GLN A 2 -2.270 -7.059 14.479 1.00 0.00 N ATOM 25 CA GLN A 2 -0.838 -6.832 14.383 1.00 0.00 C ATOM 26 C GLN A 2 -0.138 -8.081 13.844 1.00 0.00 C ATOM 27 O GLN A 2 0.850 -8.540 14.417 1.00 0.00 O ATOM 28 CB GLN A 2 -0.256 -6.419 15.737 1.00 0.00 C ATOM 29 CG GLN A 2 -0.522 -7.489 16.798 1.00 0.00 C ATOM 30 CD GLN A 2 0.313 -7.233 18.055 1.00 0.00 C ATOM 31 OE1 GLN A 2 0.525 -6.106 18.471 1.00 0.00 O ATOM 32 NE2 GLN A 2 0.771 -8.339 18.634 1.00 0.00 N ATOM 0 H GLN A 2 -2.537 -8.024 14.676 1.00 0.00 H new ATOM 0 HA GLN A 2 -0.666 -6.013 13.685 1.00 0.00 H new ATOM 0 HB2 GLN A 2 0.817 -6.256 15.641 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.695 -5.472 16.052 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.581 -7.496 17.056 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.286 -8.474 16.394 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.556 -9.252 18.232 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.338 -8.275 19.480 1.00 0.00 H new ATOM 41 N ILE A 3 -0.676 -8.596 12.748 1.00 0.00 N ATOM 42 CA ILE A 3 -0.115 -9.783 12.126 1.00 0.00 C ATOM 43 C ILE A 3 0.780 -9.365 10.958 1.00 0.00 C ATOM 44 O ILE A 3 1.305 -10.214 10.238 1.00 0.00 O ATOM 45 CB ILE A 3 -1.228 -10.757 11.730 1.00 0.00 C ATOM 46 CG1 ILE A 3 -2.549 -10.384 12.406 1.00 0.00 C ATOM 47 CG2 ILE A 3 -0.820 -12.202 12.024 1.00 0.00 C ATOM 48 CD1 ILE A 3 -3.325 -9.367 11.569 1.00 0.00 C ATOM 0 H ILE A 3 -1.494 -8.213 12.275 1.00 0.00 H new ATOM 0 HA ILE A 3 0.514 -10.324 12.833 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.385 -10.679 10.654 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.154 -11.279 12.549 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.351 -9.971 13.395 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.627 -12.874 11.734 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.078 -12.449 11.458 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.620 -12.314 13.090 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.260 -9.119 12.072 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.727 -8.464 11.448 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.542 -9.792 10.589 1.00 0.00 H new ATOM 60 N LYS A 4 0.928 -8.058 10.805 1.00 0.00 N ATOM 61 CA LYS A 4 1.752 -7.517 9.737 1.00 0.00 C ATOM 62 C LYS A 4 3.068 -7.002 10.324 1.00 0.00 C ATOM 63 O LYS A 4 3.800 -6.267 9.664 1.00 0.00 O ATOM 64 CB LYS A 4 0.977 -6.462 8.945 1.00 0.00 C ATOM 65 CG LYS A 4 -0.280 -7.064 8.314 1.00 0.00 C ATOM 66 CD LYS A 4 -0.189 -7.047 6.787 1.00 0.00 C ATOM 67 CE LYS A 4 -1.226 -7.984 6.165 1.00 0.00 C ATOM 68 NZ LYS A 4 -1.570 -7.541 4.795 1.00 0.00 N ATOM 0 H LYS A 4 0.491 -7.357 11.403 1.00 0.00 H new ATOM 0 HA LYS A 4 2.007 -8.297 9.020 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.699 -5.639 9.604 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.615 -6.045 8.166 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.411 -8.088 8.663 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.157 -6.503 8.636 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.345 -6.032 6.421 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.811 -7.348 6.475 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.835 -9.001 6.137 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.124 -8.004 6.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.275 -8.188 4.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.963 -6.579 4.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.714 -7.545 4.204 1.00 0.00 H new ATOM 81 N ILE A 5 3.328 -7.408 11.557 1.00 0.00 N ATOM 82 CA ILE A 5 4.542 -6.997 12.240 1.00 0.00 C ATOM 83 C ILE A 5 5.757 -7.475 11.443 1.00 0.00 C ATOM 84 O ILE A 5 6.241 -6.768 10.560 1.00 0.00 O ATOM 85 CB ILE A 5 4.531 -7.481 13.692 1.00 0.00 C ATOM 86 CG1 ILE A 5 3.345 -6.892 14.458 1.00 0.00 C ATOM 87 CG2 ILE A 5 5.864 -7.182 14.380 1.00 0.00 C ATOM 88 CD1 ILE A 5 3.257 -7.477 15.869 1.00 0.00 C ATOM 0 H ILE A 5 2.718 -8.018 12.101 1.00 0.00 H new ATOM 0 HA ILE A 5 4.600 -5.910 12.291 1.00 0.00 H new ATOM 0 HB ILE A 5 4.406 -8.564 13.690 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.447 -5.808 14.516 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.421 -7.097 13.918 1.00 0.00 H new ATOM 0 HG21 ILE A 5 5.829 -7.536 15.410 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.669 -7.689 13.849 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.045 -6.107 14.372 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.405 -7.041 16.391 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.130 -8.558 15.808 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.173 -7.249 16.415 1.00 0.00 H new ATOM 100 N TRP A 6 6.216 -8.670 11.783 1.00 0.00 N ATOM 101 CA TRP A 6 7.366 -9.250 11.109 1.00 0.00 C ATOM 102 C TRP A 6 6.892 -9.817 9.769 1.00 0.00 C ATOM 103 O TRP A 6 7.707 -10.161 8.914 1.00 0.00 O ATOM 104 CB TRP A 6 8.049 -10.295 11.992 1.00 0.00 C ATOM 105 CG TRP A 6 7.954 -10.003 13.491 1.00 0.00 C ATOM 106 CD1 TRP A 6 8.898 -9.494 14.294 1.00 0.00 C ATOM 107 CD2 TRP A 6 6.806 -10.222 14.339 1.00 0.00 C ATOM 108 NE1 TRP A 6 8.446 -9.370 15.592 1.00 0.00 N ATOM 109 CE2 TRP A 6 7.133 -9.827 15.620 1.00 0.00 C ATOM 110 CE3 TRP A 6 5.534 -10.736 14.033 1.00 0.00 C ATOM 111 CZ2 TRP A 6 6.243 -9.906 16.697 1.00 0.00 C ATOM 112 CZ3 TRP A 6 4.656 -10.809 15.121 1.00 0.00 C ATOM 113 CH2 TRP A 6 4.970 -10.416 16.416 1.00 0.00 C ATOM 0 H TRP A 6 5.813 -9.253 12.516 1.00 0.00 H new ATOM 0 HA TRP A 6 8.124 -8.491 10.917 1.00 0.00 H new ATOM 0 HB2 TRP A 6 7.604 -11.270 11.794 1.00 0.00 H new ATOM 0 HB3 TRP A 6 9.100 -10.361 11.711 1.00 0.00 H new ATOM 0 HD1 TRP A 6 9.889 -9.216 13.966 1.00 0.00 H new ATOM 0 HE1 TRP A 6 8.977 -9.010 16.385 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.256 -11.050 13.038 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 6.523 -9.591 17.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.665 -11.198 14.941 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.235 -10.504 17.203 1.00 0.00 H new ATOM 124 N PHE A 7 5.577 -9.898 9.628 1.00 0.00 N ATOM 125 CA PHE A 7 4.986 -10.417 8.407 1.00 0.00 C ATOM 126 C PHE A 7 4.892 -9.328 7.336 1.00 0.00 C ATOM 127 O PHE A 7 4.335 -9.553 6.264 1.00 0.00 O ATOM 128 CB PHE A 7 3.574 -10.890 8.760 1.00 0.00 C ATOM 129 CG PHE A 7 3.310 -12.361 8.428 1.00 0.00 C ATOM 130 CD1 PHE A 7 3.134 -12.745 7.136 1.00 0.00 C ATOM 131 CD2 PHE A 7 3.252 -13.284 9.425 1.00 0.00 C ATOM 132 CE1 PHE A 7 2.889 -14.110 6.827 1.00 0.00 C ATOM 133 CE2 PHE A 7 3.007 -14.648 9.118 1.00 0.00 C ATOM 134 CZ PHE A 7 2.831 -15.033 7.825 1.00 0.00 C ATOM 0 H PHE A 7 4.904 -9.613 10.340 1.00 0.00 H new ATOM 0 HA PHE A 7 5.600 -11.226 8.012 1.00 0.00 H new ATOM 0 HB2 PHE A 7 3.405 -10.732 9.825 1.00 0.00 H new ATOM 0 HB3 PHE A 7 2.851 -10.272 8.227 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.180 -12.012 6.344 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.392 -12.979 10.451 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.749 -14.415 5.800 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.960 -15.380 9.911 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.645 -16.071 7.591 1.00 0.00 H new ATOM 144 N GLN A 8 5.445 -8.170 7.666 1.00 0.00 N ATOM 145 CA GLN A 8 5.431 -7.045 6.746 1.00 0.00 C ATOM 146 C GLN A 8 6.799 -6.360 6.725 1.00 0.00 C ATOM 147 O GLN A 8 6.905 -5.188 6.367 1.00 0.00 O ATOM 148 CB GLN A 8 4.326 -6.052 7.111 1.00 0.00 C ATOM 149 CG GLN A 8 3.880 -5.253 5.885 1.00 0.00 C ATOM 150 CD GLN A 8 2.686 -5.921 5.200 1.00 0.00 C ATOM 151 OE1 GLN A 8 1.540 -5.547 5.388 1.00 0.00 O ATOM 152 NE2 GLN A 8 3.017 -6.929 4.397 1.00 0.00 N ATOM 0 H GLN A 8 5.906 -7.986 8.557 1.00 0.00 H new ATOM 0 HA GLN A 8 5.219 -7.421 5.745 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.474 -6.588 7.530 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.685 -5.371 7.883 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.612 -4.240 6.185 1.00 0.00 H new ATOM 0 HG3 GLN A 8 4.708 -5.169 5.181 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.996 -7.191 4.284 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.291 -7.440 3.894 1.00 0.00 H new ATOM 161 N ASN A 9 7.812 -7.120 7.114 1.00 0.00 N ATOM 162 CA ASN A 9 9.170 -6.600 7.144 1.00 0.00 C ATOM 163 C ASN A 9 9.848 -6.881 5.802 1.00 0.00 C ATOM 164 O ASN A 9 10.998 -7.317 5.763 1.00 0.00 O ATOM 165 CB ASN A 9 9.994 -7.276 8.241 1.00 0.00 C ATOM 166 CG ASN A 9 10.710 -6.238 9.107 1.00 0.00 C ATOM 167 OD1 ASN A 9 11.921 -6.243 9.254 1.00 0.00 O ATOM 168 ND2 ASN A 9 9.897 -5.349 9.670 1.00 0.00 N ATOM 0 H ASN A 9 7.721 -8.091 7.411 1.00 0.00 H new ATOM 0 HA ASN A 9 9.117 -5.529 7.341 1.00 0.00 H new ATOM 0 HB2 ASN A 9 9.343 -7.888 8.865 1.00 0.00 H new ATOM 0 HB3 ASN A 9 10.726 -7.946 7.790 1.00 0.00 H new ATOM 0 HD21 ASN A 9 10.279 -4.615 10.266 1.00 0.00 H new ATOM 0 HD22 ASN A 9 8.892 -5.401 9.506 1.00 0.00 H new ATOM 175 N ARG A 10 9.108 -6.619 4.734 1.00 0.00 N ATOM 176 CA ARG A 10 9.624 -6.838 3.394 1.00 0.00 C ATOM 177 C ARG A 10 9.244 -5.670 2.482 1.00 0.00 C ATOM 178 O ARG A 10 9.532 -5.693 1.286 1.00 0.00 O ATOM 179 CB ARG A 10 9.080 -8.139 2.799 1.00 0.00 C ATOM 180 CG ARG A 10 7.648 -7.953 2.293 1.00 0.00 C ATOM 181 CD ARG A 10 6.694 -7.642 3.449 1.00 0.00 C ATOM 182 NE ARG A 10 7.078 -8.423 4.646 1.00 0.00 N ATOM 183 CZ ARG A 10 6.637 -9.673 4.907 1.00 0.00 C ATOM 184 NH1 ARG A 10 5.793 -10.294 4.057 1.00 0.00 N ATOM 185 NH2 ARG A 10 7.044 -10.277 6.008 1.00 0.00 N ATOM 0 H ARG A 10 8.155 -6.257 4.770 1.00 0.00 H new ATOM 0 HA ARG A 10 10.709 -6.911 3.465 1.00 0.00 H new ATOM 0 HB2 ARG A 10 9.720 -8.464 1.979 1.00 0.00 H new ATOM 0 HB3 ARG A 10 9.104 -8.926 3.553 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.618 -7.143 1.564 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.320 -8.856 1.779 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.720 -6.576 3.676 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.670 -7.882 3.161 1.00 0.00 H new ATOM 0 HE ARG A 10 7.715 -7.991 5.315 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.483 -9.820 3.209 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.465 -11.238 4.262 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.681 -9.800 6.646 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.721 -11.221 6.221 1.00 0.00 H new ATOM 198 N ARG A 11 8.603 -4.678 3.080 1.00 0.00 N ATOM 199 CA ARG A 11 8.180 -3.503 2.337 1.00 0.00 C ATOM 200 C ARG A 11 9.210 -2.381 2.486 1.00 0.00 C ATOM 201 O ARG A 11 9.077 -1.325 1.869 1.00 0.00 O ATOM 202 CB ARG A 11 6.819 -3.004 2.822 1.00 0.00 C ATOM 203 CG ARG A 11 6.978 -1.836 3.799 1.00 0.00 C ATOM 204 CD ARG A 11 7.710 -2.279 5.067 1.00 0.00 C ATOM 205 NE ARG A 11 7.189 -1.537 6.238 1.00 0.00 N ATOM 206 CZ ARG A 11 5.903 -1.576 6.646 1.00 0.00 C ATOM 207 NH1 ARG A 11 4.995 -2.322 5.982 1.00 0.00 N ATOM 208 NH2 ARG A 11 5.547 -0.873 7.705 1.00 0.00 N ATOM 0 H ARG A 11 8.366 -4.663 4.072 1.00 0.00 H new ATOM 0 HA ARG A 11 8.096 -3.787 1.288 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.218 -2.690 1.969 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.281 -3.818 3.308 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.530 -1.028 3.319 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.997 -1.440 4.061 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.578 -3.351 5.217 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.780 -2.101 4.960 1.00 0.00 H new ATOM 0 HE ARG A 11 7.842 -0.961 6.769 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.279 -2.862 5.165 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.025 -2.345 6.298 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.240 -0.312 8.201 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.579 -0.891 8.027 1.00 0.00 H new ATOM 221 N MET A 12 10.214 -2.648 3.309 1.00 0.00 N ATOM 222 CA MET A 12 11.265 -1.674 3.548 1.00 0.00 C ATOM 223 C MET A 12 12.194 -1.563 2.337 1.00 0.00 C ATOM 224 O MET A 12 13.134 -0.769 2.342 1.00 0.00 O ATOM 225 CB MET A 12 12.076 -2.089 4.777 1.00 0.00 C ATOM 226 CG MET A 12 12.674 -0.867 5.477 1.00 0.00 C ATOM 227 SD MET A 12 14.105 -1.349 6.429 1.00 0.00 S ATOM 228 CE MET A 12 14.409 0.168 7.321 1.00 0.00 C ATOM 0 H MET A 12 10.321 -3.525 3.818 1.00 0.00 H new ATOM 0 HA MET A 12 10.802 -0.702 3.719 1.00 0.00 H new ATOM 0 HB2 MET A 12 11.437 -2.634 5.472 1.00 0.00 H new ATOM 0 HB3 MET A 12 12.874 -2.768 4.478 1.00 0.00 H new ATOM 0 HG2 MET A 12 12.954 -0.116 4.739 1.00 0.00 H new ATOM 0 HG3 MET A 12 11.930 -0.411 6.130 1.00 0.00 H new ATOM 0 HE1 MET A 12 15.276 0.042 7.969 1.00 0.00 H new ATOM 0 HE2 MET A 12 14.599 0.975 6.613 1.00 0.00 H new ATOM 0 HE3 MET A 12 13.537 0.415 7.927 1.00 0.00 H new ATOM 238 N LYS A 13 11.899 -2.370 1.328 1.00 0.00 N ATOM 239 CA LYS A 13 12.695 -2.371 0.113 1.00 0.00 C ATOM 240 C LYS A 13 12.037 -3.286 -0.922 1.00 0.00 C ATOM 241 O LYS A 13 11.922 -2.923 -2.092 1.00 0.00 O ATOM 242 CB LYS A 13 14.147 -2.742 0.425 1.00 0.00 C ATOM 243 CG LYS A 13 15.119 -1.881 -0.384 1.00 0.00 C ATOM 244 CD LYS A 13 15.797 -0.837 0.506 1.00 0.00 C ATOM 245 CE LYS A 13 15.908 0.509 -0.215 1.00 0.00 C ATOM 246 NZ LYS A 13 14.786 1.395 0.169 1.00 0.00 N ATOM 0 H LYS A 13 11.119 -3.028 1.328 1.00 0.00 H new ATOM 0 HA LYS A 13 12.730 -1.371 -0.320 1.00 0.00 H new ATOM 0 HB2 LYS A 13 14.339 -2.610 1.490 1.00 0.00 H new ATOM 0 HB3 LYS A 13 14.314 -3.795 0.199 1.00 0.00 H new ATOM 0 HG2 LYS A 13 15.875 -2.516 -0.846 1.00 0.00 H new ATOM 0 HG3 LYS A 13 14.583 -1.383 -1.192 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.228 -0.714 1.427 1.00 0.00 H new ATOM 0 HD3 LYS A 13 16.790 -1.185 0.789 1.00 0.00 H new ATOM 0 HE2 LYS A 13 16.857 0.985 0.034 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.903 0.352 -1.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.876 2.304 -0.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 13.885 0.946 -0.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 14.809 1.559 1.196 1.00 0.00 H new ATOM 259 N TRP A 14 11.621 -4.453 -0.454 1.00 0.00 N ATOM 260 CA TRP A 14 10.976 -5.422 -1.325 1.00 0.00 C ATOM 261 C TRP A 14 9.465 -5.190 -1.255 1.00 0.00 C ATOM 262 O TRP A 14 8.708 -6.105 -0.941 1.00 0.00 O ATOM 263 CB TRP A 14 11.380 -6.849 -0.951 1.00 0.00 C ATOM 264 CG TRP A 14 12.824 -6.980 -0.463 1.00 0.00 C ATOM 265 CD1 TRP A 14 13.892 -7.409 -1.150 1.00 0.00 C ATOM 266 CD2 TRP A 14 13.319 -6.660 0.855 1.00 0.00 C ATOM 267 NE1 TRP A 14 15.034 -7.389 -0.374 1.00 0.00 N ATOM 268 CE2 TRP A 14 14.673 -6.919 0.883 1.00 0.00 C ATOM 269 CE3 TRP A 14 12.643 -6.169 1.985 1.00 0.00 C ATOM 270 CZ2 TRP A 14 15.468 -6.718 2.018 1.00 0.00 C ATOM 271 CZ3 TRP A 14 13.451 -5.973 3.111 1.00 0.00 C ATOM 272 CH2 TRP A 14 14.817 -6.229 3.156 1.00 0.00 C ATOM 0 H TRP A 14 11.718 -4.750 0.517 1.00 0.00 H new ATOM 0 HA TRP A 14 11.300 -5.289 -2.357 1.00 0.00 H new ATOM 0 HB2 TRP A 14 10.710 -7.213 -0.172 1.00 0.00 H new ATOM 0 HB3 TRP A 14 11.241 -7.494 -1.818 1.00 0.00 H new ATOM 0 HD1 TRP A 14 13.863 -7.730 -2.181 1.00 0.00 H new ATOM 0 HE1 TRP A 14 15.970 -7.668 -0.669 1.00 0.00 H new ATOM 0 HE3 TRP A 14 11.584 -5.959 1.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 16.527 -6.929 2.015 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 12.981 -5.597 4.007 1.00 0.00 H new ATOM 0 HH2 TRP A 14 15.373 -6.051 4.065 1.00 0.00 H new ATOM 283 N LYS A 15 9.073 -3.959 -1.552 1.00 0.00 N ATOM 284 CA LYS A 15 7.668 -3.595 -1.526 1.00 0.00 C ATOM 285 C LYS A 15 6.896 -4.483 -2.505 1.00 0.00 C ATOM 286 O LYS A 15 6.358 -5.518 -2.117 1.00 0.00 O ATOM 287 CB LYS A 15 7.497 -2.098 -1.788 1.00 0.00 C ATOM 288 CG LYS A 15 7.815 -1.281 -0.534 1.00 0.00 C ATOM 289 CD LYS A 15 7.240 0.133 -0.639 1.00 0.00 C ATOM 290 CE LYS A 15 8.004 0.960 -1.676 1.00 0.00 C ATOM 291 NZ LYS A 15 9.242 1.515 -1.084 1.00 0.00 N ATOM 0 H LYS A 15 9.705 -3.202 -1.812 1.00 0.00 H new ATOM 0 HA LYS A 15 7.248 -3.772 -0.536 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.153 -1.791 -2.602 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.475 -1.896 -2.108 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.404 -1.780 0.343 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.895 -1.229 -0.394 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.187 0.082 -0.914 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.292 0.624 0.333 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.252 0.337 -2.536 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.373 1.770 -2.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.749 2.073 -1.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.998 2.125 -0.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.850 0.737 -0.758 1.00 0.00 H new ATOM 304 N LYS A 16 6.871 -4.045 -3.755 1.00 0.00 N ATOM 305 CA LYS A 16 6.175 -4.787 -4.793 1.00 0.00 C ATOM 306 C LYS A 16 4.666 -4.601 -4.623 1.00 0.00 C ATOM 307 O LYS A 16 3.984 -4.156 -5.545 1.00 0.00 O ATOM 308 CB LYS A 16 6.619 -6.251 -4.793 1.00 0.00 C ATOM 309 CG LYS A 16 7.426 -6.580 -6.050 1.00 0.00 C ATOM 310 CD LYS A 16 6.530 -7.179 -7.136 1.00 0.00 C ATOM 311 CE LYS A 16 7.086 -6.881 -8.531 1.00 0.00 C ATOM 312 NZ LYS A 16 6.365 -5.743 -9.144 1.00 0.00 N ATOM 0 H LYS A 16 7.321 -3.186 -4.073 1.00 0.00 H new ATOM 0 HA LYS A 16 6.434 -4.399 -5.778 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.221 -6.452 -3.907 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.745 -6.900 -4.738 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.904 -5.676 -6.426 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.222 -7.282 -5.802 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.452 -8.257 -6.994 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.523 -6.772 -7.047 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.149 -6.652 -8.464 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.990 -7.763 -9.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.754 -5.554 -10.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.355 -5.976 -9.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.479 -4.898 -8.548 1.00 0.00 H new ATOM 325 N ARG A 17 4.189 -4.951 -3.438 1.00 0.00 N ATOM 326 CA ARG A 17 2.772 -4.828 -3.135 1.00 0.00 C ATOM 327 C ARG A 17 2.442 -3.394 -2.717 1.00 0.00 C ATOM 328 O ARG A 17 1.419 -2.845 -3.123 1.00 0.00 O ATOM 329 CB ARG A 17 2.364 -5.786 -2.014 1.00 0.00 C ATOM 330 CG ARG A 17 2.549 -7.243 -2.444 1.00 0.00 C ATOM 331 CD ARG A 17 4.007 -7.678 -2.293 1.00 0.00 C ATOM 332 NE ARG A 17 4.109 -9.151 -2.381 1.00 0.00 N ATOM 333 CZ ARG A 17 3.920 -9.856 -3.518 1.00 0.00 C ATOM 334 NH1 ARG A 17 3.619 -9.227 -4.673 1.00 0.00 N ATOM 335 NH2 ARG A 17 4.034 -11.171 -3.482 1.00 0.00 N ATOM 0 H ARG A 17 4.758 -5.320 -2.676 1.00 0.00 H new ATOM 0 HA ARG A 17 2.216 -5.084 -4.037 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.962 -5.587 -1.125 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.323 -5.612 -1.743 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.909 -7.888 -1.841 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.236 -7.362 -3.481 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.615 -7.216 -3.071 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.400 -7.335 -1.336 1.00 0.00 H new ATOM 0 HE ARG A 17 4.336 -9.666 -1.531 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.532 -8.211 -4.693 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.478 -9.768 -5.526 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.262 -11.639 -2.605 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.894 -11.718 -4.331 1.00 0.00 H new ATOM 348 N VAL A 18 3.327 -2.828 -1.909 1.00 0.00 N ATOM 349 CA VAL A 18 3.142 -1.469 -1.431 1.00 0.00 C ATOM 350 C VAL A 18 1.647 -1.187 -1.274 1.00 0.00 C ATOM 351 O VAL A 18 1.027 -0.591 -2.154 1.00 0.00 O ATOM 352 CB VAL A 18 3.840 -0.483 -2.371 1.00 0.00 C ATOM 353 CG1 VAL A 18 3.398 -0.701 -3.819 1.00 0.00 C ATOM 354 CG2 VAL A 18 3.593 0.961 -1.933 1.00 0.00 C ATOM 0 H VAL A 18 4.174 -3.286 -1.574 1.00 0.00 H new ATOM 0 HA VAL A 18 3.602 -1.344 -0.451 1.00 0.00 H new ATOM 0 HB VAL A 18 4.913 -0.670 -2.316 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.908 0.012 -4.466 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.650 -1.716 -4.127 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.321 -0.555 -3.896 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.100 1.641 -2.618 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.523 1.166 -1.944 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.980 1.107 -0.925 1.00 0.00 H new ATOM 364 N PHE A 19 1.109 -1.629 -0.147 1.00 0.00 N ATOM 365 CA PHE A 19 -0.303 -1.432 0.137 1.00 0.00 C ATOM 366 C PHE A 19 -1.123 -1.403 -1.154 1.00 0.00 C ATOM 367 O PHE A 19 -2.155 -0.738 -1.224 1.00 0.00 O ATOM 368 CB PHE A 19 -0.433 -0.079 0.840 1.00 0.00 C ATOM 369 CG PHE A 19 0.488 0.084 2.051 1.00 0.00 C ATOM 370 CD1 PHE A 19 0.092 -0.369 3.272 1.00 0.00 C ATOM 371 CD2 PHE A 19 1.700 0.682 1.908 1.00 0.00 C ATOM 372 CE1 PHE A 19 0.947 -0.217 4.396 1.00 0.00 C ATOM 373 CE2 PHE A 19 2.555 0.833 3.032 1.00 0.00 C ATOM 374 CZ PHE A 19 2.160 0.380 4.252 1.00 0.00 C ATOM 0 H PHE A 19 1.625 -2.123 0.581 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.676 -2.249 0.754 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.218 0.713 0.123 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.466 0.054 1.161 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.871 -0.844 3.386 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.013 1.043 0.939 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.633 -0.576 5.365 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.519 1.307 2.918 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.810 0.495 5.107 1.00 0.00 H new ATOM 384 N ASN A 20 -0.632 -2.133 -2.145 1.00 0.00 N ATOM 385 CA ASN A 20 -1.306 -2.199 -3.430 1.00 0.00 C ATOM 386 C ASN A 20 -1.958 -3.574 -3.589 1.00 0.00 C ATOM 387 O ASN A 20 -3.137 -3.671 -3.925 1.00 0.00 O ATOM 388 CB ASN A 20 -0.317 -2.010 -4.582 1.00 0.00 C ATOM 389 CG ASN A 20 -1.007 -1.394 -5.802 1.00 0.00 C ATOM 390 OD1 ASN A 20 -2.209 -1.192 -5.830 1.00 0.00 O ATOM 391 ND2 ASN A 20 -0.181 -1.110 -6.805 1.00 0.00 N ATOM 0 H ASN A 20 0.224 -2.684 -2.084 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.051 -1.404 -3.460 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.503 -1.368 -4.260 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.119 -2.972 -4.853 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.545 -0.697 -7.664 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.816 -1.305 -6.715 1.00 0.00 H new ATOM 398 N ASP A 21 -1.162 -4.603 -3.340 1.00 0.00 N ATOM 399 CA ASP A 21 -1.647 -5.969 -3.451 1.00 0.00 C ATOM 400 C ASP A 21 -2.217 -6.414 -2.103 1.00 0.00 C ATOM 401 O ASP A 21 -3.217 -7.127 -2.053 1.00 0.00 O ATOM 402 CB ASP A 21 -0.514 -6.927 -3.825 1.00 0.00 C ATOM 403 CG ASP A 21 -0.177 -6.979 -5.317 1.00 0.00 C ATOM 404 OD1 ASP A 21 -0.136 -5.943 -5.999 1.00 0.00 O ATOM 405 OD2 ASP A 21 0.052 -8.159 -5.784 1.00 0.00 O ATOM 0 H ASP A 21 -0.184 -4.519 -3.062 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.411 -5.994 -4.228 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.382 -6.638 -3.275 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.782 -7.930 -3.493 1.00 0.00 H new ATOM 411 N ALA A 22 -1.554 -5.975 -1.042 1.00 0.00 N ATOM 412 CA ALA A 22 -1.982 -6.320 0.302 1.00 0.00 C ATOM 413 C ALA A 22 -3.329 -5.654 0.591 1.00 0.00 C ATOM 414 O ALA A 22 -4.021 -6.029 1.536 1.00 0.00 O ATOM 415 CB ALA A 22 -0.901 -5.906 1.304 1.00 0.00 C ATOM 0 H ALA A 22 -0.724 -5.384 -1.087 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.120 -7.397 0.396 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.222 -6.165 2.313 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.028 -6.428 1.074 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.738 -4.830 1.240 1.00 0.00 H new ATOM 421 N ARG A 23 -3.661 -4.678 -0.241 1.00 0.00 N ATOM 422 CA ARG A 23 -4.913 -3.957 -0.088 1.00 0.00 C ATOM 423 C ARG A 23 -6.003 -4.596 -0.951 1.00 0.00 C ATOM 424 O ARG A 23 -6.684 -3.906 -1.709 1.00 0.00 O ATOM 425 CB ARG A 23 -4.755 -2.487 -0.484 1.00 0.00 C ATOM 426 CG ARG A 23 -4.643 -2.339 -2.003 1.00 0.00 C ATOM 427 CD ARG A 23 -5.737 -1.417 -2.545 1.00 0.00 C ATOM 428 NE ARG A 23 -5.513 -0.032 -2.071 1.00 0.00 N ATOM 429 CZ ARG A 23 -4.712 0.860 -2.690 1.00 0.00 C ATOM 430 NH1 ARG A 23 -4.049 0.520 -3.816 1.00 0.00 N ATOM 431 NH2 ARG A 23 -4.586 2.071 -2.179 1.00 0.00 N ATOM 0 H ARG A 23 -3.084 -4.370 -1.024 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.199 -4.010 0.963 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.609 -1.915 -0.121 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.867 -2.071 -0.008 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.663 -1.938 -2.262 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.721 -3.319 -2.474 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.738 -1.442 -3.635 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.715 -1.768 -2.218 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.995 0.266 -1.223 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.152 -0.417 -4.205 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.445 1.200 -4.278 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.090 2.321 -1.328 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.984 2.757 -2.635 1.00 0.00 H new ATOM 444 N ASP A 24 -6.134 -5.907 -0.807 1.00 0.00 N ATOM 445 CA ASP A 24 -7.129 -6.646 -1.564 1.00 0.00 C ATOM 446 C ASP A 24 -7.835 -7.638 -0.637 1.00 0.00 C ATOM 447 O ASP A 24 -8.951 -7.388 -0.188 1.00 0.00 O ATOM 448 CB ASP A 24 -6.481 -7.439 -2.700 1.00 0.00 C ATOM 449 CG ASP A 24 -6.379 -6.694 -4.033 1.00 0.00 C ATOM 450 OD1 ASP A 24 -5.275 -6.429 -4.534 1.00 0.00 O ATOM 451 OD2 ASP A 24 -7.508 -6.377 -4.569 1.00 0.00 O ATOM 0 H ASP A 24 -5.568 -6.476 -0.177 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.835 -5.929 -1.983 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.479 -7.737 -2.390 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.052 -8.355 -2.855 1.00 0.00 H new ATOM 457 N ILE A 25 -7.153 -8.745 -0.379 1.00 0.00 N ATOM 458 CA ILE A 25 -7.701 -9.776 0.485 1.00 0.00 C ATOM 459 C ILE A 25 -6.558 -10.466 1.235 1.00 0.00 C ATOM 460 O ILE A 25 -6.490 -10.407 2.461 1.00 0.00 O ATOM 461 CB ILE A 25 -8.579 -10.739 -0.317 1.00 0.00 C ATOM 462 CG1 ILE A 25 -9.598 -9.973 -1.163 1.00 0.00 C ATOM 463 CG2 ILE A 25 -9.248 -11.764 0.599 1.00 0.00 C ATOM 464 CD1 ILE A 25 -10.639 -9.284 -0.277 1.00 0.00 C ATOM 0 H ILE A 25 -6.226 -8.950 -0.753 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.357 -9.335 1.235 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.940 -11.293 -1.005 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -9.084 -9.229 -1.772 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.095 -10.659 -1.849 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -9.866 -12.436 0.003 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.483 -12.340 1.120 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -9.872 -11.248 1.328 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.351 -8.747 -0.903 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -11.167 -10.033 0.313 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.141 -8.581 0.391 1.00 0.00 H new ATOM 476 N ILE A 26 -5.690 -11.105 0.465 1.00 0.00 N ATOM 477 CA ILE A 26 -4.554 -11.806 1.040 1.00 0.00 C ATOM 478 C ILE A 26 -3.315 -11.555 0.179 1.00 0.00 C ATOM 479 O ILE A 26 -2.606 -12.491 -0.183 1.00 0.00 O ATOM 480 CB ILE A 26 -4.879 -13.289 1.231 1.00 0.00 C ATOM 481 CG1 ILE A 26 -6.333 -13.480 1.669 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.896 -13.946 2.202 1.00 0.00 C ATOM 483 CD1 ILE A 26 -6.569 -12.884 3.060 1.00 0.00 C ATOM 0 H ILE A 26 -5.750 -11.152 -0.552 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.334 -11.421 2.036 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.764 -13.790 0.270 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.999 -13.006 0.948 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.577 -14.542 1.678 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.150 -14.999 2.320 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.883 -13.859 1.809 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.954 -13.449 3.170 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.610 -13.033 3.348 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.919 -13.377 3.782 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.347 -11.817 3.041 1.00 0.00 H new ATOM 495 N GLN A 27 -3.092 -10.284 -0.124 1.00 0.00 N ATOM 496 CA GLN A 27 -1.951 -9.897 -0.935 1.00 0.00 C ATOM 497 C GLN A 27 -2.017 -10.579 -2.303 1.00 0.00 C ATOM 498 O GLN A 27 -1.053 -10.541 -3.067 1.00 0.00 O ATOM 499 CB GLN A 27 -0.636 -10.221 -0.223 1.00 0.00 C ATOM 500 CG GLN A 27 0.561 -9.691 -1.015 1.00 0.00 C ATOM 501 CD GLN A 27 1.436 -10.840 -1.520 1.00 0.00 C ATOM 502 OE1 GLN A 27 1.421 -10.991 -2.842 1.00 0.00 O flip ATOM 503 NE2 GLN A 27 2.081 -11.544 -0.761 1.00 0.00 N flip ATOM 0 H GLN A 27 -3.683 -9.509 0.178 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.987 -8.818 -1.086 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.640 -9.781 0.774 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.543 -11.300 -0.095 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.209 -9.099 -1.860 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.154 -9.028 -0.385 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.048 -11.374 0.244 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.653 -12.303 -1.131 1.00 0.00 H new ATOM 512 N ARG A 28 -3.163 -11.189 -2.570 1.00 0.00 N ATOM 513 CA ARG A 28 -3.366 -11.879 -3.832 1.00 0.00 C ATOM 514 C ARG A 28 -2.836 -13.312 -3.745 1.00 0.00 C ATOM 515 O ARG A 28 -2.390 -13.875 -4.745 1.00 0.00 O ATOM 516 CB ARG A 28 -2.662 -11.151 -4.979 1.00 0.00 C ATOM 517 CG ARG A 28 -2.799 -9.634 -4.831 1.00 0.00 C ATOM 518 CD ARG A 28 -3.370 -9.009 -6.105 1.00 0.00 C ATOM 519 NE ARG A 28 -4.739 -8.505 -5.853 1.00 0.00 N ATOM 520 CZ ARG A 28 -5.854 -9.260 -5.955 1.00 0.00 C ATOM 521 NH1 ARG A 28 -5.772 -10.561 -6.307 1.00 0.00 N ATOM 522 NH2 ARG A 28 -7.027 -8.706 -5.706 1.00 0.00 N ATOM 0 H ARG A 28 -3.960 -11.219 -1.934 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.437 -11.895 -4.031 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.607 -11.425 -4.995 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.088 -11.467 -5.931 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.449 -9.405 -3.986 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.825 -9.197 -4.612 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.729 -8.193 -6.438 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.388 -9.748 -6.906 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.847 -7.527 -5.586 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.862 -10.981 -6.498 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.620 -11.124 -6.382 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.081 -7.722 -5.441 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.879 -9.262 -5.778 1.00 0.00 H new ATOM 535 N MET A 29 -2.902 -13.861 -2.541 1.00 0.00 N ATOM 536 CA MET A 29 -2.435 -15.218 -2.311 1.00 0.00 C ATOM 537 C MET A 29 -1.176 -15.510 -3.131 1.00 0.00 C ATOM 538 O MET A 29 -0.929 -16.655 -3.508 1.00 0.00 O ATOM 539 CB MET A 29 -3.535 -16.209 -2.693 1.00 0.00 C ATOM 540 CG MET A 29 -4.132 -15.867 -4.060 1.00 0.00 C ATOM 541 SD MET A 29 -5.346 -17.091 -4.520 1.00 0.00 S ATOM 542 CE MET A 29 -5.913 -16.400 -6.065 1.00 0.00 C ATOM 0 H MET A 29 -3.272 -13.391 -1.715 1.00 0.00 H new ATOM 0 HA MET A 29 -2.191 -15.324 -1.254 1.00 0.00 H new ATOM 0 HB2 MET A 29 -3.128 -17.220 -2.713 1.00 0.00 H new ATOM 0 HB3 MET A 29 -4.319 -16.196 -1.936 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.593 -14.880 -4.028 1.00 0.00 H new ATOM 0 HG3 MET A 29 -3.343 -15.826 -4.811 1.00 0.00 H new ATOM 0 HE1 MET A 29 -6.944 -16.705 -6.243 1.00 0.00 H new ATOM 0 HE2 MET A 29 -5.859 -15.312 -6.019 1.00 0.00 H new ATOM 0 HE3 MET A 29 -5.283 -16.761 -6.878 1.00 0.00 H new ATOM 552 N HIS A 30 -0.415 -14.456 -3.383 1.00 0.00 N ATOM 553 CA HIS A 30 0.812 -14.586 -4.151 1.00 0.00 C ATOM 554 C HIS A 30 0.473 -14.783 -5.630 1.00 0.00 C ATOM 555 O HIS A 30 0.987 -15.697 -6.271 1.00 0.00 O ATOM 556 CB HIS A 30 1.689 -15.707 -3.589 1.00 0.00 C ATOM 557 CG HIS A 30 3.137 -15.623 -4.010 1.00 0.00 C ATOM 558 ND1 HIS A 30 3.858 -14.442 -3.984 1.00 0.00 N ATOM 559 CD2 HIS A 30 3.990 -16.586 -4.465 1.00 0.00 C ATOM 560 CE1 HIS A 30 5.088 -14.694 -4.408 1.00 0.00 C ATOM 561 NE2 HIS A 30 5.167 -16.023 -4.706 1.00 0.00 N ATOM 0 H HIS A 30 -0.624 -13.508 -3.069 1.00 0.00 H new ATOM 0 HA HIS A 30 1.397 -13.670 -4.067 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.636 -15.685 -2.501 1.00 0.00 H new ATOM 0 HB3 HIS A 30 1.283 -16.667 -3.909 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.748 -17.629 -4.605 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.887 -13.974 -4.501 1.00 0.00 H new ATOM 0 HE2 HIS A 30 5.995 -16.505 -5.057 1.00 0.00 H new ATOM 569 N LEU A 31 -0.390 -13.909 -6.127 1.00 0.00 N ATOM 570 CA LEU A 31 -0.804 -13.976 -7.519 1.00 0.00 C ATOM 571 C LEU A 31 0.068 -13.034 -8.350 1.00 0.00 C ATOM 572 O LEU A 31 1.090 -12.543 -7.873 1.00 0.00 O ATOM 573 CB LEU A 31 -2.303 -13.697 -7.646 1.00 0.00 C ATOM 574 CG LEU A 31 -3.198 -14.923 -7.838 1.00 0.00 C ATOM 575 CD1 LEU A 31 -4.632 -14.507 -8.172 1.00 0.00 C ATOM 576 CD2 LEU A 31 -2.615 -15.868 -8.891 1.00 0.00 C ATOM 0 H LEU A 31 -0.814 -13.151 -5.592 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.656 -14.981 -7.913 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.631 -13.168 -6.751 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.457 -13.023 -8.489 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.233 -15.472 -6.897 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.248 -15.397 -8.304 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.035 -13.904 -7.358 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.636 -13.923 -9.093 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.270 -16.731 -9.008 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.531 -15.344 -9.843 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.628 -16.203 -8.573 1.00 0.00 H new ATOM 588 N ARG A 32 -0.366 -12.810 -9.582 1.00 0.00 N ATOM 589 CA ARG A 32 0.363 -11.936 -10.486 1.00 0.00 C ATOM 590 C ARG A 32 -0.389 -11.798 -11.811 1.00 0.00 C ATOM 591 O ARG A 32 -0.018 -12.419 -12.807 1.00 0.00 O ATOM 592 CB ARG A 32 1.769 -12.475 -10.758 1.00 0.00 C ATOM 593 CG ARG A 32 2.780 -11.333 -10.879 1.00 0.00 C ATOM 594 CD ARG A 32 2.670 -10.644 -12.241 1.00 0.00 C ATOM 595 NE ARG A 32 3.227 -11.519 -13.296 1.00 0.00 N ATOM 596 CZ ARG A 32 4.546 -11.720 -13.496 1.00 0.00 C ATOM 597 NH1 ARG A 32 5.458 -11.107 -12.712 1.00 0.00 N ATOM 598 NH2 ARG A 32 4.932 -12.522 -14.469 1.00 0.00 N ATOM 0 H ARG A 32 -1.214 -13.219 -9.975 1.00 0.00 H new ATOM 0 HA ARG A 32 0.447 -10.960 -10.009 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.067 -13.146 -9.952 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.766 -13.062 -11.677 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.609 -10.606 -10.085 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.790 -11.721 -10.744 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.627 -10.416 -12.459 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.207 -9.695 -12.223 1.00 0.00 H new ATOM 0 HE ARG A 32 2.572 -12.001 -13.911 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.152 -10.487 -11.962 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.454 -11.264 -12.869 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.237 -12.980 -15.058 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.926 -12.684 -14.633 1.00 0.00 H new ATOM 611 N GLN A 33 -1.430 -10.980 -11.782 1.00 0.00 N ATOM 612 CA GLN A 33 -2.237 -10.751 -12.969 1.00 0.00 C ATOM 613 C GLN A 33 -2.071 -9.310 -13.455 1.00 0.00 C ATOM 614 O GLN A 33 -3.049 -8.653 -13.807 1.00 0.00 O ATOM 615 CB GLN A 33 -3.708 -11.073 -12.701 1.00 0.00 C ATOM 616 CG GLN A 33 -4.065 -12.472 -13.211 1.00 0.00 C ATOM 617 CD GLN A 33 -4.349 -13.423 -12.047 1.00 0.00 C ATOM 618 OE1 GLN A 33 -3.283 -13.702 -11.303 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -5.464 -13.875 -11.839 1.00 0.00 N flip ATOM 0 H GLN A 33 -1.734 -10.467 -10.955 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.889 -11.421 -13.756 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.909 -11.010 -11.632 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.341 -10.332 -13.189 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -4.939 -12.415 -13.860 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.246 -12.864 -13.814 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -6.240 -13.620 -12.450 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -5.620 -14.508 -11.054 1.00 0.00 H new ATOM 628 N TYR A 34 -0.824 -8.861 -13.456 1.00 0.00 N ATOM 629 CA TYR A 34 -0.518 -7.508 -13.893 1.00 0.00 C ATOM 630 C TYR A 34 -0.573 -7.399 -15.418 1.00 0.00 C ATOM 631 O TYR A 34 0.352 -6.879 -16.040 1.00 0.00 O ATOM 632 CB TYR A 34 0.912 -7.228 -13.424 1.00 0.00 C ATOM 633 CG TYR A 34 1.004 -6.694 -11.994 1.00 0.00 C ATOM 634 CD1 TYR A 34 0.201 -7.226 -11.005 1.00 0.00 C ATOM 635 CD2 TYR A 34 1.890 -5.680 -11.692 1.00 0.00 C ATOM 636 CE1 TYR A 34 0.288 -6.723 -9.658 1.00 0.00 C ATOM 637 CE2 TYR A 34 1.977 -5.177 -10.346 1.00 0.00 C ATOM 638 CZ TYR A 34 1.172 -5.724 -9.395 1.00 0.00 C ATOM 639 OH TYR A 34 1.255 -5.249 -8.123 1.00 0.00 O ATOM 0 H TYR A 34 -0.015 -9.408 -13.162 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.239 -6.800 -13.484 1.00 0.00 H new ATOM 0 HB2 TYR A 34 1.494 -8.147 -13.496 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.371 -6.507 -14.100 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -0.493 -8.019 -11.241 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.518 -5.264 -12.466 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -0.335 -7.130 -8.875 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.666 -4.383 -10.097 1.00 0.00 H new ATOM 0 HH TYR A 34 0.500 -5.588 -7.597 1.00 0.00 H new ATOM 649 N GLU A 35 -1.666 -7.898 -15.976 1.00 0.00 N ATOM 650 CA GLU A 35 -1.853 -7.863 -17.417 1.00 0.00 C ATOM 651 C GLU A 35 -1.822 -6.419 -17.921 1.00 0.00 C ATOM 652 O GLU A 35 -1.187 -5.559 -17.314 1.00 0.00 O ATOM 653 CB GLU A 35 -3.156 -8.557 -17.817 1.00 0.00 C ATOM 654 CG GLU A 35 -2.983 -9.343 -19.118 1.00 0.00 C ATOM 655 CD GLU A 35 -4.211 -9.193 -20.018 1.00 0.00 C ATOM 656 OE1 GLU A 35 -4.103 -8.653 -21.129 1.00 0.00 O ATOM 657 OE2 GLU A 35 -5.308 -9.662 -19.527 1.00 0.00 O ATOM 0 H GLU A 35 -2.431 -8.329 -15.457 1.00 0.00 H new ATOM 0 HA GLU A 35 -1.032 -8.407 -17.884 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -3.472 -9.231 -17.021 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.945 -7.815 -17.939 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.097 -8.990 -19.645 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.821 -10.397 -18.891 1.00 0.00 H new ATOM 665 N LEU A 36 -2.520 -6.197 -19.027 1.00 0.00 N ATOM 666 CA LEU A 36 -2.580 -4.872 -19.619 1.00 0.00 C ATOM 667 C LEU A 36 -2.761 -3.832 -18.513 1.00 0.00 C ATOM 668 O LEU A 36 -2.357 -2.680 -18.666 1.00 0.00 O ATOM 669 CB LEU A 36 -3.664 -4.817 -20.699 1.00 0.00 C ATOM 670 CG LEU A 36 -5.110 -4.834 -20.198 1.00 0.00 C ATOM 671 CD1 LEU A 36 -5.410 -6.126 -19.435 1.00 0.00 C ATOM 672 CD2 LEU A 36 -5.416 -3.590 -19.363 1.00 0.00 C ATOM 0 H LEU A 36 -3.048 -6.912 -19.527 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.644 -4.638 -20.126 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.515 -3.913 -21.290 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.523 -5.664 -21.371 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.772 -4.810 -21.064 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.444 -6.113 -19.090 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.258 -6.981 -20.094 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.742 -6.206 -18.577 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -6.450 -3.628 -19.020 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.749 -3.557 -18.502 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.268 -2.698 -19.972 1.00 0.00 H new ATOM 684 N LEU A 37 -3.370 -4.274 -17.422 1.00 0.00 N ATOM 685 CA LEU A 37 -3.610 -3.394 -16.290 1.00 0.00 C ATOM 686 C LEU A 37 -3.735 -1.953 -16.787 1.00 0.00 C ATOM 687 O LEU A 37 -3.838 -1.023 -15.988 1.00 0.00 O ATOM 688 CB LEU A 37 -2.529 -3.586 -15.225 1.00 0.00 C ATOM 689 CG LEU A 37 -3.013 -4.076 -13.859 1.00 0.00 C ATOM 690 CD1 LEU A 37 -1.831 -4.389 -12.938 1.00 0.00 C ATOM 691 CD2 LEU A 37 -3.982 -3.075 -13.227 1.00 0.00 C ATOM 0 H LEU A 37 -3.704 -5.230 -17.298 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.553 -3.646 -15.804 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.795 -4.297 -15.605 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.011 -2.637 -15.086 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.562 -5.006 -14.006 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.203 -4.735 -11.974 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.214 -5.166 -13.389 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.233 -3.489 -12.794 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.310 -3.449 -12.257 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.480 -2.116 -13.096 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -4.847 -2.946 -13.877 1.00 0.00 H new TER 703 LEU A 37