USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 509 hydrogens (10 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 4 GLN : amide:sc= -0.9 K(o=-0.9,f=-4.9!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -4.16 K(o=-4.2,f=-2.7!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.199 K(o=-0.2,f=-3!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 HIS : no HD1:sc= -1.41 K(o=-1.4,f=-0.34) USER MOD Single : B 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 6 LYS NZ :NH3+ -167:sc= -1.29 (180deg=-1.82) USER MOD Single : B 7 LYS NZ :NH3+ -133:sc= -0.258 (180deg=-0.99) USER MOD Single : B 10 GLN : amide:sc= -0.0146 K(o=-0.015,f=-1.3) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 16 ASN : amide:sc= -3.96 K(o=-4,f=-9.8!) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ 155:sc= -0.0518 (180deg=-0.821) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 22 LYS NZ :NH3+ 156:sc= -0.198 (180deg=-0.873) USER MOD Single : B 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 28 HIS : no HD1:sc= -0.035 X(o=-0.035,f=0) USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -23.368 -0.324 -0.713 1.00 0.00 C HETATM 2 O ACE A 0 -23.285 -1.336 -0.017 1.00 0.00 O HETATM 3 CH3 ACE A 0 -24.046 0.935 -0.184 1.00 0.00 C HETATM 0 H1 ACE A 0 -23.332 1.759 -0.181 1.00 0.00 H new HETATM 0 H2 ACE A 0 -24.891 1.189 -0.824 1.00 0.00 H new HETATM 0 H3 ACE A 0 -24.400 0.758 0.832 1.00 0.00 H new ATOM 7 N GLU A 1 -22.884 -0.254 -1.948 1.00 0.00 N ATOM 8 CA GLU A 1 -22.213 -1.389 -2.571 1.00 0.00 C ATOM 9 C GLU A 1 -20.966 -1.782 -1.786 1.00 0.00 C ATOM 10 O GLU A 1 -20.018 -1.003 -1.677 1.00 0.00 O ATOM 11 CB GLU A 1 -21.836 -1.057 -4.016 1.00 0.00 C ATOM 12 CG GLU A 1 -23.022 -1.043 -4.967 1.00 0.00 C ATOM 13 CD GLU A 1 -22.815 -1.937 -6.173 1.00 0.00 C ATOM 14 OE1 GLU A 1 -22.177 -3.000 -6.021 1.00 0.00 O ATOM 15 OE2 GLU A 1 -23.289 -1.574 -7.270 1.00 0.00 O ATOM 0 H GLU A 1 -22.944 0.576 -2.537 1.00 0.00 H new ATOM 0 HA GLU A 1 -22.904 -2.232 -2.568 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.350 -0.082 -4.041 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -21.107 -1.786 -4.369 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -23.916 -1.363 -4.431 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -23.201 -0.022 -5.303 1.00 0.00 H new ATOM 22 N VAL A 2 -20.974 -2.993 -1.239 1.00 0.00 N ATOM 23 CA VAL A 2 -19.844 -3.489 -0.464 1.00 0.00 C ATOM 24 C VAL A 2 -18.763 -4.063 -1.373 1.00 0.00 C ATOM 25 O VAL A 2 -17.591 -3.706 -1.261 1.00 0.00 O ATOM 26 CB VAL A 2 -20.282 -4.570 0.540 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.129 -4.954 1.454 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.478 -4.093 1.350 1.00 0.00 C ATOM 0 H VAL A 2 -21.751 -3.649 -1.318 1.00 0.00 H new ATOM 0 HA VAL A 2 -19.440 -2.638 0.084 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.580 -5.457 -0.019 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -19.460 -5.719 2.156 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.305 -5.342 0.856 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.794 -4.076 2.006 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.774 -4.870 2.055 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -21.209 -3.190 1.898 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -22.309 -3.877 0.679 1.00 0.00 H new ATOM 38 N ALA A 3 -19.165 -4.954 -2.275 1.00 0.00 N ATOM 39 CA ALA A 3 -18.229 -5.575 -3.203 1.00 0.00 C ATOM 40 C ALA A 3 -17.485 -4.523 -4.017 1.00 0.00 C ATOM 41 O ALA A 3 -16.300 -4.675 -4.312 1.00 0.00 O ATOM 42 CB ALA A 3 -18.957 -6.539 -4.128 1.00 0.00 C ATOM 0 H ALA A 3 -20.132 -5.261 -2.382 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.497 -6.133 -2.619 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -18.243 -6.994 -4.814 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.438 -7.318 -3.536 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.712 -5.997 -4.697 1.00 0.00 H new ATOM 48 N GLN A 4 -18.188 -3.453 -4.374 1.00 0.00 N ATOM 49 CA GLN A 4 -17.593 -2.372 -5.150 1.00 0.00 C ATOM 50 C GLN A 4 -16.404 -1.767 -4.411 1.00 0.00 C ATOM 51 O GLN A 4 -15.321 -1.612 -4.976 1.00 0.00 O ATOM 52 CB GLN A 4 -18.634 -1.290 -5.440 1.00 0.00 C ATOM 53 CG GLN A 4 -19.548 -1.622 -6.608 1.00 0.00 C ATOM 54 CD GLN A 4 -18.851 -1.490 -7.948 1.00 0.00 C ATOM 55 OE1 GLN A 4 -17.682 -1.848 -8.090 1.00 0.00 O ATOM 56 NE2 GLN A 4 -19.567 -0.974 -8.940 1.00 0.00 N ATOM 0 H GLN A 4 -19.170 -3.312 -4.138 1.00 0.00 H new ATOM 0 HA GLN A 4 -17.240 -2.786 -6.094 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -19.241 -1.133 -4.548 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -18.121 -0.350 -5.646 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -19.921 -2.640 -6.495 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -20.414 -0.961 -6.586 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -20.533 -0.690 -8.778 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -19.151 -0.861 -9.864 1.00 0.00 H new ATOM 65 N LEU A 5 -16.612 -1.433 -3.142 1.00 0.00 N ATOM 66 CA LEU A 5 -15.557 -0.851 -2.321 1.00 0.00 C ATOM 67 C LEU A 5 -14.530 -1.909 -1.932 1.00 0.00 C ATOM 68 O LEU A 5 -13.360 -1.600 -1.703 1.00 0.00 O ATOM 69 CB LEU A 5 -16.151 -0.212 -1.065 1.00 0.00 C ATOM 70 CG LEU A 5 -16.825 1.144 -1.287 1.00 0.00 C ATOM 71 CD1 LEU A 5 -17.819 1.433 -0.172 1.00 0.00 C ATOM 72 CD2 LEU A 5 -15.782 2.247 -1.375 1.00 0.00 C ATOM 0 H LEU A 5 -17.502 -1.556 -2.659 1.00 0.00 H new ATOM 0 HA LEU A 5 -15.056 -0.080 -2.907 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.882 -0.898 -0.637 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -15.358 -0.090 -0.327 1.00 0.00 H new ATOM 0 HG LEU A 5 -17.369 1.110 -2.231 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -18.289 2.401 -0.346 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -18.583 0.656 -0.156 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -17.298 1.449 0.785 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -16.278 3.205 -1.533 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -15.211 2.283 -0.447 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -15.109 2.045 -2.208 1.00 0.00 H new ATOM 84 N GLU A 6 -14.976 -3.162 -1.862 1.00 0.00 N ATOM 85 CA GLU A 6 -14.098 -4.271 -1.505 1.00 0.00 C ATOM 86 C GLU A 6 -12.875 -4.308 -2.412 1.00 0.00 C ATOM 87 O GLU A 6 -11.750 -4.496 -1.950 1.00 0.00 O ATOM 88 CB GLU A 6 -14.854 -5.596 -1.609 1.00 0.00 C ATOM 89 CG GLU A 6 -15.456 -6.061 -0.295 1.00 0.00 C ATOM 90 CD GLU A 6 -16.097 -7.431 -0.399 1.00 0.00 C ATOM 91 OE1 GLU A 6 -17.266 -7.508 -0.830 1.00 0.00 O ATOM 92 OE2 GLU A 6 -15.428 -8.427 -0.051 1.00 0.00 O ATOM 0 H GLU A 6 -15.941 -3.433 -2.048 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.766 -4.123 -0.477 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.650 -5.493 -2.347 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.174 -6.364 -1.979 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -14.678 -6.085 0.468 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.203 -5.339 0.034 1.00 0.00 H new ATOM 99 N LYS A 7 -13.108 -4.129 -3.706 1.00 0.00 N ATOM 100 CA LYS A 7 -12.028 -4.144 -4.682 1.00 0.00 C ATOM 101 C LYS A 7 -11.053 -3.003 -4.424 1.00 0.00 C ATOM 102 O LYS A 7 -9.863 -3.112 -4.718 1.00 0.00 O ATOM 103 CB LYS A 7 -12.583 -4.051 -6.108 1.00 0.00 C ATOM 104 CG LYS A 7 -13.863 -4.845 -6.327 1.00 0.00 C ATOM 105 CD LYS A 7 -13.718 -6.293 -5.882 1.00 0.00 C ATOM 106 CE LYS A 7 -13.424 -7.213 -7.057 1.00 0.00 C ATOM 107 NZ LYS A 7 -12.231 -8.068 -6.807 1.00 0.00 N ATOM 0 H LYS A 7 -14.034 -3.972 -4.103 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.494 -5.089 -4.578 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.772 -3.004 -6.346 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.824 -4.405 -6.806 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -14.679 -4.376 -5.777 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.132 -4.815 -7.383 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.915 -6.370 -5.149 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.634 -6.616 -5.387 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -14.291 -7.846 -7.248 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.261 -6.616 -7.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.064 -8.680 -7.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.399 -7.465 -6.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.396 -8.657 -5.966 1.00 0.00 H new ATOM 121 N GLU A 8 -11.563 -1.911 -3.860 1.00 0.00 N ATOM 122 CA GLU A 8 -10.729 -0.758 -3.552 1.00 0.00 C ATOM 123 C GLU A 8 -9.592 -1.156 -2.616 1.00 0.00 C ATOM 124 O GLU A 8 -8.523 -0.545 -2.624 1.00 0.00 O ATOM 125 CB GLU A 8 -11.565 0.353 -2.920 1.00 0.00 C ATOM 126 CG GLU A 8 -10.858 1.696 -2.883 1.00 0.00 C ATOM 127 CD GLU A 8 -11.805 2.847 -2.603 1.00 0.00 C ATOM 128 OE1 GLU A 8 -12.364 3.406 -3.570 1.00 0.00 O ATOM 129 OE2 GLU A 8 -11.990 3.189 -1.415 1.00 0.00 O ATOM 0 H GLU A 8 -12.546 -1.803 -3.609 1.00 0.00 H new ATOM 0 HA GLU A 8 -10.301 -0.387 -4.483 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -12.497 0.457 -3.476 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.831 0.063 -1.903 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.083 1.673 -2.117 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.358 1.866 -3.837 1.00 0.00 H new ATOM 136 N VAL A 9 -9.826 -2.197 -1.820 1.00 0.00 N ATOM 137 CA VAL A 9 -8.818 -2.690 -0.891 1.00 0.00 C ATOM 138 C VAL A 9 -7.877 -3.655 -1.601 1.00 0.00 C ATOM 139 O VAL A 9 -6.656 -3.531 -1.507 1.00 0.00 O ATOM 140 CB VAL A 9 -9.460 -3.397 0.322 1.00 0.00 C ATOM 141 CG1 VAL A 9 -8.391 -3.979 1.237 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.356 -2.434 1.086 1.00 0.00 C ATOM 0 H VAL A 9 -10.705 -2.714 -1.801 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.257 -1.829 -0.527 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.073 -4.219 -0.046 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.867 -4.472 2.085 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.794 -4.704 0.684 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.746 -3.178 1.598 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.801 -2.949 1.938 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.764 -1.590 1.440 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.146 -2.072 0.428 1.00 0.00 H new ATOM 152 N ALA A 10 -8.455 -4.607 -2.326 1.00 0.00 N ATOM 153 CA ALA A 10 -7.669 -5.583 -3.068 1.00 0.00 C ATOM 154 C ALA A 10 -6.755 -4.881 -4.066 1.00 0.00 C ATOM 155 O ALA A 10 -5.694 -5.393 -4.422 1.00 0.00 O ATOM 156 CB ALA A 10 -8.583 -6.566 -3.784 1.00 0.00 C ATOM 0 H ALA A 10 -9.465 -4.722 -2.415 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.050 -6.138 -2.363 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.980 -7.289 -4.334 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.199 -7.089 -3.053 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.225 -6.025 -4.479 1.00 0.00 H new ATOM 162 N GLN A 11 -7.176 -3.699 -4.507 1.00 0.00 N ATOM 163 CA GLN A 11 -6.400 -2.912 -5.456 1.00 0.00 C ATOM 164 C GLN A 11 -5.019 -2.599 -4.890 1.00 0.00 C ATOM 165 O GLN A 11 -4.003 -3.037 -5.430 1.00 0.00 O ATOM 166 CB GLN A 11 -7.138 -1.613 -5.790 1.00 0.00 C ATOM 167 CG GLN A 11 -6.391 -0.720 -6.768 1.00 0.00 C ATOM 168 CD GLN A 11 -6.907 -0.852 -8.187 1.00 0.00 C ATOM 169 OE1 GLN A 11 -6.664 -1.854 -8.857 1.00 0.00 O ATOM 170 NE2 GLN A 11 -7.624 0.165 -8.652 1.00 0.00 N ATOM 0 H GLN A 11 -8.054 -3.265 -4.220 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.276 -3.495 -6.369 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.115 -1.857 -6.208 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -7.315 -1.059 -4.868 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.480 0.318 -6.448 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.330 -0.970 -6.746 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.801 0.977 -8.060 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.998 0.134 -9.601 1.00 0.00 H new ATOM 179 N LEU A 12 -4.990 -1.846 -3.796 1.00 0.00 N ATOM 180 CA LEU A 12 -3.733 -1.484 -3.155 1.00 0.00 C ATOM 181 C LEU A 12 -3.058 -2.715 -2.563 1.00 0.00 C ATOM 182 O LEU A 12 -1.842 -2.864 -2.642 1.00 0.00 O ATOM 183 CB LEU A 12 -3.968 -0.443 -2.061 1.00 0.00 C ATOM 184 CG LEU A 12 -4.593 0.867 -2.541 1.00 0.00 C ATOM 185 CD1 LEU A 12 -5.069 1.693 -1.358 1.00 0.00 C ATOM 186 CD2 LEU A 12 -3.596 1.657 -3.375 1.00 0.00 C ATOM 0 H LEU A 12 -5.821 -1.475 -3.336 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.078 -1.055 -3.914 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.614 -0.878 -1.298 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.015 -0.220 -1.582 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.455 0.631 -3.165 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.511 2.622 -1.717 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.815 1.129 -0.797 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.223 1.921 -0.709 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.057 2.587 -3.709 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.717 1.884 -2.772 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.299 1.067 -4.242 1.00 0.00 H new ATOM 198 N GLU A 13 -3.855 -3.601 -1.973 1.00 0.00 N ATOM 199 CA GLU A 13 -3.325 -4.823 -1.374 1.00 0.00 C ATOM 200 C GLU A 13 -2.377 -5.534 -2.337 1.00 0.00 C ATOM 201 O GLU A 13 -1.452 -6.227 -1.916 1.00 0.00 O ATOM 202 CB GLU A 13 -4.467 -5.758 -0.972 1.00 0.00 C ATOM 203 CG GLU A 13 -4.948 -5.549 0.455 1.00 0.00 C ATOM 204 CD GLU A 13 -6.064 -6.500 0.838 1.00 0.00 C ATOM 205 OE1 GLU A 13 -6.989 -6.691 0.022 1.00 0.00 O ATOM 206 OE2 GLU A 13 -6.013 -7.055 1.957 1.00 0.00 O ATOM 0 H GLU A 13 -4.867 -3.497 -1.897 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.764 -4.547 -0.481 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.304 -5.611 -1.654 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.139 -6.791 -1.089 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.111 -5.682 1.140 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.295 -4.522 0.571 1.00 0.00 H new ATOM 213 N ALA A 14 -2.610 -5.345 -3.634 1.00 0.00 N ATOM 214 CA ALA A 14 -1.774 -5.954 -4.659 1.00 0.00 C ATOM 215 C ALA A 14 -0.538 -5.102 -4.923 1.00 0.00 C ATOM 216 O ALA A 14 0.570 -5.620 -5.061 1.00 0.00 O ATOM 217 CB ALA A 14 -2.569 -6.150 -5.941 1.00 0.00 C ATOM 0 H ALA A 14 -3.373 -4.774 -3.998 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.445 -6.929 -4.300 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.931 -6.606 -6.698 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.421 -6.800 -5.745 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.925 -5.184 -6.300 1.00 0.00 H new ATOM 223 N GLU A 15 -0.736 -3.787 -4.983 1.00 0.00 N ATOM 224 CA GLU A 15 0.362 -2.857 -5.222 1.00 0.00 C ATOM 225 C GLU A 15 1.192 -2.673 -3.956 1.00 0.00 C ATOM 226 O GLU A 15 2.397 -2.921 -3.950 1.00 0.00 O ATOM 227 CB GLU A 15 -0.179 -1.505 -5.692 1.00 0.00 C ATOM 228 CG GLU A 15 0.870 -0.628 -6.355 1.00 0.00 C ATOM 229 CD GLU A 15 0.286 0.653 -6.917 1.00 0.00 C ATOM 230 OE1 GLU A 15 -0.718 1.143 -6.359 1.00 0.00 O ATOM 231 OE2 GLU A 15 0.833 1.167 -7.916 1.00 0.00 O ATOM 0 H GLU A 15 -1.647 -3.343 -4.869 1.00 0.00 H new ATOM 0 HA GLU A 15 1.000 -3.273 -6.002 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.996 -1.674 -6.394 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.598 -0.974 -4.837 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.645 -0.382 -5.629 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.351 -1.187 -7.158 1.00 0.00 H new ATOM 238 N ASN A 16 0.535 -2.243 -2.882 1.00 0.00 N ATOM 239 CA ASN A 16 1.205 -2.032 -1.604 1.00 0.00 C ATOM 240 C ASN A 16 2.048 -3.245 -1.221 1.00 0.00 C ATOM 241 O ASN A 16 3.054 -3.120 -0.524 1.00 0.00 O ATOM 242 CB ASN A 16 0.171 -1.743 -0.513 1.00 0.00 C ATOM 243 CG ASN A 16 0.815 -1.403 0.815 1.00 0.00 C ATOM 244 OD1 ASN A 16 2.040 -1.372 0.935 1.00 0.00 O ATOM 245 ND2 ASN A 16 -0.009 -1.145 1.822 1.00 0.00 N ATOM 0 H ASN A 16 -0.463 -2.034 -2.873 1.00 0.00 H new ATOM 0 HA ASN A 16 1.870 -1.174 -1.704 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.465 -0.916 -0.828 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.475 -2.612 -0.389 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.366 -0.909 2.741 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.018 -1.182 1.678 1.00 0.00 H new ATOM 252 N TYR A 17 1.632 -4.418 -1.690 1.00 0.00 N ATOM 253 CA TYR A 17 2.352 -5.654 -1.407 1.00 0.00 C ATOM 254 C TYR A 17 3.643 -5.719 -2.221 1.00 0.00 C ATOM 255 O TYR A 17 4.647 -6.269 -1.766 1.00 0.00 O ATOM 256 CB TYR A 17 1.462 -6.864 -1.717 1.00 0.00 C ATOM 257 CG TYR A 17 2.220 -8.165 -1.884 1.00 0.00 C ATOM 258 CD1 TYR A 17 2.676 -8.875 -0.781 1.00 0.00 C ATOM 259 CD2 TYR A 17 2.479 -8.680 -3.148 1.00 0.00 C ATOM 260 CE1 TYR A 17 3.368 -10.062 -0.932 1.00 0.00 C ATOM 261 CE2 TYR A 17 3.169 -9.866 -3.308 1.00 0.00 C ATOM 262 CZ TYR A 17 3.612 -10.553 -2.197 1.00 0.00 C ATOM 263 OH TYR A 17 4.301 -11.733 -2.352 1.00 0.00 O ATOM 0 H TYR A 17 0.800 -4.538 -2.268 1.00 0.00 H new ATOM 0 HA TYR A 17 2.613 -5.672 -0.349 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.734 -6.981 -0.914 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.901 -6.664 -2.630 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.487 -8.493 0.211 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.135 -8.144 -4.020 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.716 -10.602 -0.064 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.361 -10.253 -4.298 1.00 0.00 H new ATOM 0 HH TYR A 17 4.387 -11.939 -3.306 1.00 0.00 H new ATOM 273 N GLN A 18 3.608 -5.157 -3.424 1.00 0.00 N ATOM 274 CA GLN A 18 4.772 -5.152 -4.302 1.00 0.00 C ATOM 275 C GLN A 18 5.922 -4.363 -3.681 1.00 0.00 C ATOM 276 O GLN A 18 7.091 -4.641 -3.945 1.00 0.00 O ATOM 277 CB GLN A 18 4.408 -4.557 -5.664 1.00 0.00 C ATOM 278 CG GLN A 18 5.251 -5.096 -6.809 1.00 0.00 C ATOM 279 CD GLN A 18 5.359 -4.119 -7.963 1.00 0.00 C ATOM 280 OE1 GLN A 18 6.440 -3.614 -8.264 1.00 0.00 O ATOM 281 NE2 GLN A 18 4.235 -3.846 -8.615 1.00 0.00 N ATOM 0 H GLN A 18 2.785 -4.698 -3.814 1.00 0.00 H new ATOM 0 HA GLN A 18 5.096 -6.184 -4.438 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.357 -4.760 -5.871 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.521 -3.474 -5.620 1.00 0.00 H new ATOM 0 HG2 GLN A 18 6.250 -5.330 -6.441 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.817 -6.029 -7.167 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.361 -4.288 -8.331 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.246 -3.194 -9.400 1.00 0.00 H new ATOM 290 N LEU A 19 5.583 -3.378 -2.855 1.00 0.00 N ATOM 291 CA LEU A 19 6.588 -2.552 -2.199 1.00 0.00 C ATOM 292 C LEU A 19 6.951 -3.121 -0.835 1.00 0.00 C ATOM 293 O LEU A 19 8.117 -3.397 -0.560 1.00 0.00 O ATOM 294 CB LEU A 19 6.080 -1.122 -2.035 1.00 0.00 C ATOM 295 CG LEU A 19 5.346 -0.548 -3.244 1.00 0.00 C ATOM 296 CD1 LEU A 19 4.902 0.876 -2.961 1.00 0.00 C ATOM 297 CD2 LEU A 19 6.233 -0.597 -4.480 1.00 0.00 C ATOM 0 H LEU A 19 4.620 -3.133 -2.625 1.00 0.00 H new ATOM 0 HA LEU A 19 7.478 -2.547 -2.828 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.411 -1.088 -1.175 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.928 -0.477 -1.805 1.00 0.00 H new ATOM 0 HG LEU A 19 4.461 -1.156 -3.435 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.380 1.274 -3.831 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.233 0.884 -2.101 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.774 1.494 -2.748 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.693 -0.184 -5.332 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.135 -0.012 -4.304 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.507 -1.631 -4.691 1.00 0.00 H new ATOM 309 N GLU A 20 5.945 -3.290 0.019 1.00 0.00 N ATOM 310 CA GLU A 20 6.158 -3.823 1.361 1.00 0.00 C ATOM 311 C GLU A 20 7.052 -5.059 1.326 1.00 0.00 C ATOM 312 O GLU A 20 7.811 -5.314 2.260 1.00 0.00 O ATOM 313 CB GLU A 20 4.816 -4.162 2.015 1.00 0.00 C ATOM 314 CG GLU A 20 4.708 -3.696 3.458 1.00 0.00 C ATOM 315 CD GLU A 20 3.281 -3.717 3.970 1.00 0.00 C ATOM 316 OE1 GLU A 20 2.713 -4.822 4.104 1.00 0.00 O ATOM 317 OE2 GLU A 20 2.732 -2.628 4.239 1.00 0.00 O ATOM 0 H GLU A 20 4.973 -3.065 -0.195 1.00 0.00 H new ATOM 0 HA GLU A 20 6.660 -3.057 1.953 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.013 -3.708 1.434 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.665 -5.241 1.978 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.327 -4.334 4.090 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.105 -2.684 3.540 1.00 0.00 H new ATOM 324 N GLN A 21 6.965 -5.815 0.237 1.00 0.00 N ATOM 325 CA GLN A 21 7.771 -7.015 0.077 1.00 0.00 C ATOM 326 C GLN A 21 9.235 -6.650 -0.145 1.00 0.00 C ATOM 327 O GLN A 21 10.137 -7.338 0.333 1.00 0.00 O ATOM 328 CB GLN A 21 7.254 -7.843 -1.097 1.00 0.00 C ATOM 329 CG GLN A 21 7.193 -7.074 -2.407 1.00 0.00 C ATOM 330 CD GLN A 21 8.337 -7.420 -3.339 1.00 0.00 C ATOM 331 OE1 GLN A 21 9.411 -7.831 -2.897 1.00 0.00 O ATOM 332 NE2 GLN A 21 8.113 -7.256 -4.638 1.00 0.00 N ATOM 0 H GLN A 21 6.344 -5.616 -0.547 1.00 0.00 H new ATOM 0 HA GLN A 21 7.695 -7.607 0.989 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.896 -8.714 -1.227 1.00 0.00 H new ATOM 0 HB3 GLN A 21 6.258 -8.215 -0.857 1.00 0.00 H new ATOM 0 HG2 GLN A 21 6.247 -7.286 -2.905 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.211 -6.004 -2.198 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.208 -6.913 -4.960 1.00 0.00 H new ATOM 0 HE22 GLN A 21 8.846 -7.473 -5.313 1.00 0.00 H new ATOM 341 N GLU A 22 9.462 -5.556 -0.865 1.00 0.00 N ATOM 342 CA GLU A 22 10.815 -5.089 -1.142 1.00 0.00 C ATOM 343 C GLU A 22 11.297 -4.162 -0.030 1.00 0.00 C ATOM 344 O GLU A 22 12.495 -4.056 0.230 1.00 0.00 O ATOM 345 CB GLU A 22 10.864 -4.363 -2.487 1.00 0.00 C ATOM 346 CG GLU A 22 12.245 -4.356 -3.124 1.00 0.00 C ATOM 347 CD GLU A 22 12.611 -5.693 -3.737 1.00 0.00 C ATOM 348 OE1 GLU A 22 11.712 -6.356 -4.297 1.00 0.00 O ATOM 349 OE2 GLU A 22 13.797 -6.077 -3.659 1.00 0.00 O ATOM 0 H GLU A 22 8.726 -4.976 -1.267 1.00 0.00 H new ATOM 0 HA GLU A 22 11.475 -5.956 -1.187 1.00 0.00 H new ATOM 0 HB2 GLU A 22 10.159 -4.835 -3.172 1.00 0.00 H new ATOM 0 HB3 GLU A 22 10.532 -3.334 -2.348 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.282 -3.585 -3.894 1.00 0.00 H new ATOM 0 HG3 GLU A 22 12.987 -4.090 -2.371 1.00 0.00 H new ATOM 356 N VAL A 23 10.350 -3.499 0.627 1.00 0.00 N ATOM 357 CA VAL A 23 10.665 -2.586 1.717 1.00 0.00 C ATOM 358 C VAL A 23 10.900 -3.359 3.008 1.00 0.00 C ATOM 359 O VAL A 23 11.917 -3.177 3.678 1.00 0.00 O ATOM 360 CB VAL A 23 9.533 -1.564 1.944 1.00 0.00 C ATOM 361 CG1 VAL A 23 9.993 -0.450 2.874 1.00 0.00 C ATOM 362 CG2 VAL A 23 9.042 -0.996 0.617 1.00 0.00 C ATOM 0 H VAL A 23 9.354 -3.579 0.421 1.00 0.00 H new ATOM 0 HA VAL A 23 11.571 -2.049 1.436 1.00 0.00 H new ATOM 0 HB VAL A 23 8.699 -2.080 2.419 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.179 0.260 3.021 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.282 -0.875 3.835 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.847 0.063 2.432 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.244 -0.277 0.802 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.867 -0.499 0.107 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.664 -1.805 -0.008 1.00 0.00 H new ATOM 372 N ALA A 24 9.954 -4.231 3.346 1.00 0.00 N ATOM 373 CA ALA A 24 10.059 -5.042 4.552 1.00 0.00 C ATOM 374 C ALA A 24 11.303 -5.919 4.500 1.00 0.00 C ATOM 375 O ALA A 24 11.996 -6.092 5.503 1.00 0.00 O ATOM 376 CB ALA A 24 8.813 -5.899 4.723 1.00 0.00 C ATOM 0 H ALA A 24 9.107 -4.393 2.801 1.00 0.00 H new ATOM 0 HA ALA A 24 10.144 -4.375 5.410 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.906 -6.499 5.628 1.00 0.00 H new ATOM 0 HB2 ALA A 24 7.937 -5.255 4.803 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.703 -6.557 3.861 1.00 0.00 H new ATOM 382 N GLN A 25 11.585 -6.464 3.321 1.00 0.00 N ATOM 383 CA GLN A 25 12.749 -7.316 3.131 1.00 0.00 C ATOM 384 C GLN A 25 14.031 -6.494 3.195 1.00 0.00 C ATOM 385 O GLN A 25 15.007 -6.895 3.830 1.00 0.00 O ATOM 386 CB GLN A 25 12.663 -8.045 1.788 1.00 0.00 C ATOM 387 CG GLN A 25 11.776 -9.279 1.821 1.00 0.00 C ATOM 388 CD GLN A 25 11.909 -10.126 0.571 1.00 0.00 C ATOM 389 OE1 GLN A 25 12.972 -10.680 0.292 1.00 0.00 O ATOM 390 NE2 GLN A 25 10.826 -10.231 -0.190 1.00 0.00 N ATOM 0 H GLN A 25 11.021 -6.329 2.482 1.00 0.00 H new ATOM 0 HA GLN A 25 12.766 -8.054 3.933 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.284 -7.356 1.034 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.666 -8.337 1.478 1.00 0.00 H new ATOM 0 HG2 GLN A 25 12.031 -9.882 2.693 1.00 0.00 H new ATOM 0 HG3 GLN A 25 10.737 -8.972 1.938 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.965 -9.755 0.079 1.00 0.00 H new ATOM 0 HE22 GLN A 25 10.855 -10.788 -1.044 1.00 0.00 H new ATOM 399 N LEU A 26 14.019 -5.337 2.537 1.00 0.00 N ATOM 400 CA LEU A 26 15.180 -4.454 2.524 1.00 0.00 C ATOM 401 C LEU A 26 15.627 -4.112 3.937 1.00 0.00 C ATOM 402 O LEU A 26 16.689 -4.542 4.389 1.00 0.00 O ATOM 403 CB LEU A 26 14.859 -3.163 1.767 1.00 0.00 C ATOM 404 CG LEU A 26 15.168 -3.199 0.271 1.00 0.00 C ATOM 405 CD1 LEU A 26 14.597 -1.972 -0.422 1.00 0.00 C ATOM 406 CD2 LEU A 26 16.668 -3.297 0.043 1.00 0.00 C ATOM 0 H LEU A 26 13.219 -4.991 2.007 1.00 0.00 H new ATOM 0 HA LEU A 26 15.990 -4.981 2.019 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.801 -2.935 1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.420 -2.345 2.219 1.00 0.00 H new ATOM 0 HG LEU A 26 14.697 -4.082 -0.160 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.827 -2.015 -1.487 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.516 -1.947 -0.285 1.00 0.00 H new ATOM 0 HD13 LEU A 26 15.038 -1.073 0.008 1.00 0.00 H new ATOM 0 HD21 LEU A 26 16.872 -3.322 -1.027 1.00 0.00 H new ATOM 0 HD22 LEU A 26 17.161 -2.432 0.487 1.00 0.00 H new ATOM 0 HD23 LEU A 26 17.048 -4.208 0.506 1.00 0.00 H new ATOM 418 N GLU A 27 14.810 -3.328 4.624 1.00 0.00 N ATOM 419 CA GLU A 27 15.115 -2.913 5.985 1.00 0.00 C ATOM 420 C GLU A 27 14.547 -3.906 6.995 1.00 0.00 C ATOM 421 O GLU A 27 13.823 -3.527 7.917 1.00 0.00 O ATOM 422 CB GLU A 27 14.566 -1.507 6.254 1.00 0.00 C ATOM 423 CG GLU A 27 14.443 -0.634 5.013 1.00 0.00 C ATOM 424 CD GLU A 27 15.791 -0.174 4.490 1.00 0.00 C ATOM 425 OE1 GLU A 27 16.314 0.836 5.006 1.00 0.00 O ATOM 426 OE2 GLU A 27 16.323 -0.826 3.567 1.00 0.00 O ATOM 0 H GLU A 27 13.929 -2.966 4.260 1.00 0.00 H new ATOM 0 HA GLU A 27 16.199 -2.891 6.098 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.585 -1.596 6.720 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.216 -1.007 6.972 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.924 -1.190 4.232 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.830 0.237 5.245 1.00 0.00 H new ATOM 433 N HIS A 28 14.878 -5.180 6.811 1.00 0.00 N ATOM 434 CA HIS A 28 14.404 -6.234 7.702 1.00 0.00 C ATOM 435 C HIS A 28 15.368 -6.459 8.867 1.00 0.00 C ATOM 436 O HIS A 28 15.084 -7.245 9.772 1.00 0.00 O ATOM 437 CB HIS A 28 14.221 -7.539 6.927 1.00 0.00 C ATOM 438 CG HIS A 28 13.357 -8.538 7.632 1.00 0.00 C ATOM 439 ND1 HIS A 28 12.061 -8.826 7.267 1.00 0.00 N ATOM 440 CD2 HIS A 28 13.629 -9.325 8.704 1.00 0.00 C ATOM 441 CE1 HIS A 28 11.595 -9.757 8.110 1.00 0.00 C ATOM 442 NE2 HIS A 28 12.508 -10.094 9.001 1.00 0.00 N ATOM 0 H HIS A 28 15.474 -5.508 6.051 1.00 0.00 H new ATOM 0 HA HIS A 28 13.445 -5.914 8.110 1.00 0.00 H new ATOM 0 HB2 HIS A 28 13.784 -7.316 5.954 1.00 0.00 H new ATOM 0 HB3 HIS A 28 15.199 -7.983 6.743 1.00 0.00 H new ATOM 0 HD2 HIS A 28 14.566 -9.350 9.241 1.00 0.00 H new ATOM 0 HE1 HIS A 28 10.601 -10.177 8.066 1.00 0.00 H new ATOM 0 HE2 HIS A 28 12.412 -10.777 9.752 1.00 0.00 H new ATOM 450 N GLU A 29 16.508 -5.771 8.842 1.00 0.00 N ATOM 451 CA GLU A 29 17.509 -5.907 9.899 1.00 0.00 C ATOM 452 C GLU A 29 16.871 -5.808 11.283 1.00 0.00 C ATOM 453 O GLU A 29 17.285 -6.493 12.218 1.00 0.00 O ATOM 454 CB GLU A 29 18.586 -4.832 9.746 1.00 0.00 C ATOM 455 CG GLU A 29 19.840 -5.108 10.559 1.00 0.00 C ATOM 456 CD GLU A 29 19.808 -4.447 11.923 1.00 0.00 C ATOM 457 OE1 GLU A 29 20.093 -3.234 12.001 1.00 0.00 O ATOM 458 OE2 GLU A 29 19.496 -5.143 12.912 1.00 0.00 O ATOM 0 H GLU A 29 16.761 -5.115 8.103 1.00 0.00 H new ATOM 0 HA GLU A 29 17.965 -6.892 9.804 1.00 0.00 H new ATOM 0 HB2 GLU A 29 18.857 -4.748 8.693 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.172 -3.869 10.047 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.958 -6.184 10.684 1.00 0.00 H new ATOM 0 HG3 GLU A 29 20.711 -4.754 10.008 1.00 0.00 H new ATOM 465 N GLY A 30 15.860 -4.954 11.404 1.00 0.00 N ATOM 466 CA GLY A 30 15.182 -4.783 12.676 1.00 0.00 C ATOM 467 C GLY A 30 16.098 -4.241 13.755 1.00 0.00 C ATOM 468 O GLY A 30 17.129 -4.838 14.063 1.00 0.00 O ATOM 0 H GLY A 30 15.498 -4.377 10.644 1.00 0.00 H new ATOM 0 HA2 GLY A 30 14.339 -4.105 12.546 1.00 0.00 H new ATOM 0 HA3 GLY A 30 14.774 -5.741 12.998 1.00 0.00 H new HETATM 472 N NH2 A 31 15.728 -3.103 14.333 1.00 0.00 N TER 475 NH2 A 31 HETATM 476 C ACE B 0 -16.894 -4.850 5.759 1.00 0.00 C HETATM 477 O ACE B 0 -16.870 -5.213 4.583 1.00 0.00 O HETATM 478 CH3 ACE B 0 -15.958 -5.472 6.788 1.00 0.00 C HETATM 0 H1 ACE B 0 -15.324 -4.697 7.219 1.00 0.00 H new HETATM 0 H2 ACE B 0 -16.545 -5.941 7.578 1.00 0.00 H new HETATM 0 H3 ACE B 0 -15.334 -6.224 6.305 1.00 0.00 H new ATOM 482 N GLU B 1 -17.722 -3.913 6.209 1.00 0.00 N ATOM 483 CA GLU B 1 -18.669 -3.241 5.325 1.00 0.00 C ATOM 484 C GLU B 1 -18.057 -1.988 4.710 1.00 0.00 C ATOM 485 O GLU B 1 -16.862 -1.736 4.850 1.00 0.00 O ATOM 486 CB GLU B 1 -19.948 -2.882 6.088 1.00 0.00 C ATOM 487 CG GLU B 1 -19.694 -2.224 7.434 1.00 0.00 C ATOM 488 CD GLU B 1 -20.959 -1.663 8.056 1.00 0.00 C ATOM 489 OE1 GLU B 1 -21.864 -1.259 7.296 1.00 0.00 O ATOM 490 OE2 GLU B 1 -21.043 -1.629 9.301 1.00 0.00 O ATOM 0 H GLU B 1 -17.757 -3.602 7.180 1.00 0.00 H new ATOM 0 HA GLU B 1 -18.918 -3.929 4.517 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -20.550 -2.212 5.474 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -20.535 -3.788 6.242 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -19.252 -2.953 8.113 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -18.967 -1.421 7.311 1.00 0.00 H new ATOM 497 N VAL B 2 -18.890 -1.210 4.020 1.00 0.00 N ATOM 498 CA VAL B 2 -18.448 0.022 3.367 1.00 0.00 C ATOM 499 C VAL B 2 -17.456 0.802 4.228 1.00 0.00 C ATOM 500 O VAL B 2 -16.251 0.704 4.035 1.00 0.00 O ATOM 501 CB VAL B 2 -19.642 0.937 3.003 1.00 0.00 C ATOM 502 CG1 VAL B 2 -20.113 0.659 1.583 1.00 0.00 C ATOM 503 CG2 VAL B 2 -20.790 0.765 3.992 1.00 0.00 C ATOM 0 H VAL B 2 -19.882 -1.413 3.898 1.00 0.00 H new ATOM 0 HA VAL B 2 -17.946 -0.285 2.450 1.00 0.00 H new ATOM 0 HB VAL B 2 -19.303 1.971 3.061 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.953 1.311 1.344 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.297 0.848 0.885 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -20.427 -0.382 1.501 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.614 1.420 3.710 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -21.129 -0.271 3.979 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -20.448 1.022 4.995 1.00 0.00 H new ATOM 513 N GLN B 3 -17.971 1.571 5.171 1.00 0.00 N ATOM 514 CA GLN B 3 -17.129 2.370 6.058 1.00 0.00 C ATOM 515 C GLN B 3 -16.072 1.513 6.750 1.00 0.00 C ATOM 516 O GLN B 3 -15.021 2.014 7.151 1.00 0.00 O ATOM 517 CB GLN B 3 -17.990 3.079 7.106 1.00 0.00 C ATOM 518 CG GLN B 3 -17.259 4.191 7.841 1.00 0.00 C ATOM 519 CD GLN B 3 -18.145 4.910 8.839 1.00 0.00 C ATOM 520 OE1 GLN B 3 -17.915 4.850 10.048 1.00 0.00 O ATOM 521 NE2 GLN B 3 -19.166 5.594 8.338 1.00 0.00 N ATOM 0 H GLN B 3 -18.972 1.662 5.346 1.00 0.00 H new ATOM 0 HA GLN B 3 -16.615 3.112 5.447 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -18.872 3.495 6.619 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -18.343 2.346 7.831 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -16.397 3.773 8.361 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -16.876 4.910 7.117 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -19.319 5.617 7.330 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -19.798 6.097 8.961 1.00 0.00 H new ATOM 530 N ALA B 4 -16.354 0.222 6.889 1.00 0.00 N ATOM 531 CA ALA B 4 -15.421 -0.695 7.538 1.00 0.00 C ATOM 532 C ALA B 4 -14.255 -1.050 6.617 1.00 0.00 C ATOM 533 O ALA B 4 -13.172 -1.403 7.082 1.00 0.00 O ATOM 534 CB ALA B 4 -16.142 -1.956 7.986 1.00 0.00 C ATOM 0 H ALA B 4 -17.217 -0.213 6.563 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.014 -0.190 8.414 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -15.433 -2.629 8.468 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -16.930 -1.693 8.692 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -16.581 -2.451 7.120 1.00 0.00 H new ATOM 540 N LEU B 5 -14.481 -0.943 5.313 1.00 0.00 N ATOM 541 CA LEU B 5 -13.449 -1.243 4.327 1.00 0.00 C ATOM 542 C LEU B 5 -13.001 0.040 3.649 1.00 0.00 C ATOM 543 O LEU B 5 -11.811 0.298 3.475 1.00 0.00 O ATOM 544 CB LEU B 5 -13.988 -2.222 3.283 1.00 0.00 C ATOM 545 CG LEU B 5 -13.778 -3.702 3.605 1.00 0.00 C ATOM 546 CD1 LEU B 5 -14.836 -4.550 2.918 1.00 0.00 C ATOM 547 CD2 LEU B 5 -12.385 -4.144 3.183 1.00 0.00 C ATOM 0 H LEU B 5 -15.372 -0.650 4.913 1.00 0.00 H new ATOM 0 HA LEU B 5 -12.597 -1.700 4.831 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.056 -2.042 3.158 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -13.514 -2.005 2.326 1.00 0.00 H new ATOM 0 HG LEU B 5 -13.872 -3.839 4.682 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -14.672 -5.601 3.157 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -15.825 -4.249 3.264 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -14.771 -4.409 1.839 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -12.251 -5.200 3.419 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -12.265 -3.994 2.110 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -11.639 -3.555 3.717 1.00 0.00 H new ATOM 559 N LYS B 6 -13.987 0.840 3.286 1.00 0.00 N ATOM 560 CA LYS B 6 -13.776 2.121 2.636 1.00 0.00 C ATOM 561 C LYS B 6 -12.707 2.943 3.358 1.00 0.00 C ATOM 562 O LYS B 6 -11.830 3.530 2.725 1.00 0.00 O ATOM 563 CB LYS B 6 -15.109 2.873 2.624 1.00 0.00 C ATOM 564 CG LYS B 6 -14.994 4.349 2.270 1.00 0.00 C ATOM 565 CD LYS B 6 -15.963 4.737 1.164 1.00 0.00 C ATOM 566 CE LYS B 6 -17.340 5.059 1.719 1.00 0.00 C ATOM 567 NZ LYS B 6 -17.901 3.927 2.506 1.00 0.00 N ATOM 0 H LYS B 6 -14.970 0.615 3.436 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.422 1.958 1.618 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.778 2.392 1.910 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -15.572 2.782 3.606 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.192 4.953 3.156 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -13.974 4.570 1.955 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -15.575 5.602 0.626 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -16.041 3.922 0.444 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -17.278 5.945 2.351 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -18.015 5.300 0.898 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -18.913 4.093 2.679 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -17.781 3.041 1.974 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.401 3.855 3.415 1.00 0.00 H new ATOM 581 N LYS B 7 -12.793 2.984 4.685 1.00 0.00 N ATOM 582 CA LYS B 7 -11.838 3.740 5.490 1.00 0.00 C ATOM 583 C LYS B 7 -10.540 2.960 5.701 1.00 0.00 C ATOM 584 O LYS B 7 -9.578 3.488 6.259 1.00 0.00 O ATOM 585 CB LYS B 7 -12.457 4.098 6.843 1.00 0.00 C ATOM 586 CG LYS B 7 -12.980 5.525 6.916 1.00 0.00 C ATOM 587 CD LYS B 7 -14.499 5.566 6.960 1.00 0.00 C ATOM 588 CE LYS B 7 -15.087 5.976 5.619 1.00 0.00 C ATOM 589 NZ LYS B 7 -16.193 6.961 5.774 1.00 0.00 N ATOM 0 H LYS B 7 -13.513 2.504 5.225 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.597 4.654 4.948 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -13.275 3.409 7.052 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.711 3.953 7.624 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -12.577 6.015 7.802 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -12.626 6.087 6.052 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -14.882 4.585 7.241 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -14.822 6.267 7.729 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -14.303 6.406 4.995 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -15.458 5.092 5.100 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -17.002 6.669 5.189 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -16.484 7.002 6.772 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -15.867 7.900 5.469 1.00 0.00 H new ATOM 603 N ARG B 8 -10.515 1.705 5.261 1.00 0.00 N ATOM 604 CA ARG B 8 -9.330 0.870 5.413 1.00 0.00 C ATOM 605 C ARG B 8 -8.392 1.016 4.215 1.00 0.00 C ATOM 606 O ARG B 8 -7.188 0.786 4.326 1.00 0.00 O ATOM 607 CB ARG B 8 -9.739 -0.596 5.615 1.00 0.00 C ATOM 608 CG ARG B 8 -9.850 -1.410 4.329 1.00 0.00 C ATOM 609 CD ARG B 8 -8.695 -2.393 4.192 1.00 0.00 C ATOM 610 NE ARG B 8 -9.142 -3.778 4.309 1.00 0.00 N ATOM 611 CZ ARG B 8 -8.416 -4.755 4.851 1.00 0.00 C ATOM 612 NH1 ARG B 8 -7.194 -4.512 5.309 1.00 0.00 N ATOM 613 NH2 ARG B 8 -8.913 -5.981 4.927 1.00 0.00 N ATOM 0 H ARG B 8 -11.300 1.246 4.798 1.00 0.00 H new ATOM 0 HA ARG B 8 -8.786 1.205 6.296 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -9.012 -1.075 6.270 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -10.699 -0.623 6.130 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.795 -1.953 4.321 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -9.861 -0.738 3.471 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.208 -2.249 3.227 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -7.949 -2.186 4.960 1.00 0.00 H new ATOM 0 HE ARG B 8 -10.069 -4.013 3.953 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -6.804 -3.572 5.248 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -6.645 -5.266 5.722 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.849 -6.175 4.571 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -8.360 -6.731 5.341 1.00 0.00 H new ATOM 627 N VAL B 9 -8.952 1.400 3.068 1.00 0.00 N ATOM 628 CA VAL B 9 -8.164 1.575 1.853 1.00 0.00 C ATOM 629 C VAL B 9 -6.982 2.512 2.094 1.00 0.00 C ATOM 630 O VAL B 9 -5.854 2.218 1.701 1.00 0.00 O ATOM 631 CB VAL B 9 -9.028 2.126 0.696 1.00 0.00 C ATOM 632 CG1 VAL B 9 -8.168 2.457 -0.519 1.00 0.00 C ATOM 633 CG2 VAL B 9 -10.116 1.129 0.327 1.00 0.00 C ATOM 0 H VAL B 9 -9.947 1.595 2.957 1.00 0.00 H new ATOM 0 HA VAL B 9 -7.787 0.591 1.573 1.00 0.00 H new ATOM 0 HB VAL B 9 -9.501 3.048 1.033 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -8.801 2.843 -1.318 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -7.428 3.210 -0.247 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -7.660 1.556 -0.861 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -10.716 1.531 -0.489 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -9.658 0.191 0.013 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -10.754 0.950 1.192 1.00 0.00 H new ATOM 643 N GLN B 10 -7.250 3.639 2.747 1.00 0.00 N ATOM 644 CA GLN B 10 -6.208 4.617 3.042 1.00 0.00 C ATOM 645 C GLN B 10 -5.038 3.967 3.777 1.00 0.00 C ATOM 646 O GLN B 10 -3.912 4.462 3.731 1.00 0.00 O ATOM 647 CB GLN B 10 -6.777 5.764 3.879 1.00 0.00 C ATOM 648 CG GLN B 10 -7.420 5.307 5.178 1.00 0.00 C ATOM 649 CD GLN B 10 -8.341 6.355 5.773 1.00 0.00 C ATOM 650 OE1 GLN B 10 -9.563 6.204 5.762 1.00 0.00 O ATOM 651 NE2 GLN B 10 -7.756 7.426 6.297 1.00 0.00 N ATOM 0 H GLN B 10 -8.178 3.897 3.081 1.00 0.00 H new ATOM 0 HA GLN B 10 -5.842 5.014 2.095 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -5.977 6.468 4.107 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -7.517 6.303 3.287 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -7.985 4.392 4.997 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -6.640 5.063 5.899 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -6.739 7.509 6.284 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -8.323 8.165 6.712 1.00 0.00 H new ATOM 660 N ALA B 11 -5.313 2.857 4.457 1.00 0.00 N ATOM 661 CA ALA B 11 -4.284 2.142 5.202 1.00 0.00 C ATOM 662 C ALA B 11 -3.341 1.385 4.270 1.00 0.00 C ATOM 663 O ALA B 11 -2.211 1.072 4.642 1.00 0.00 O ATOM 664 CB ALA B 11 -4.926 1.186 6.195 1.00 0.00 C ATOM 0 H ALA B 11 -6.240 2.434 4.507 1.00 0.00 H new ATOM 0 HA ALA B 11 -3.692 2.878 5.746 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -4.148 0.657 6.746 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -5.546 1.749 6.893 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -5.544 0.466 5.659 1.00 0.00 H new ATOM 670 N LEU B 12 -3.809 1.092 3.059 1.00 0.00 N ATOM 671 CA LEU B 12 -2.996 0.369 2.087 1.00 0.00 C ATOM 672 C LEU B 12 -2.174 1.336 1.240 1.00 0.00 C ATOM 673 O LEU B 12 -1.017 1.068 0.919 1.00 0.00 O ATOM 674 CB LEU B 12 -3.874 -0.497 1.176 1.00 0.00 C ATOM 675 CG LEU B 12 -5.111 -1.107 1.842 1.00 0.00 C ATOM 676 CD1 LEU B 12 -6.197 -1.369 0.810 1.00 0.00 C ATOM 677 CD2 LEU B 12 -4.743 -2.393 2.566 1.00 0.00 C ATOM 0 H LEU B 12 -4.741 1.343 2.730 1.00 0.00 H new ATOM 0 HA LEU B 12 -2.317 -0.279 2.642 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -4.199 0.109 0.330 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -3.264 -1.305 0.773 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.496 -0.396 2.573 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -7.068 -1.802 1.301 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -6.479 -0.431 0.332 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -5.823 -2.062 0.056 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -5.633 -2.814 3.034 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -4.335 -3.109 1.852 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.997 -2.179 3.331 1.00 0.00 H new ATOM 689 N LYS B 13 -2.784 2.459 0.874 1.00 0.00 N ATOM 690 CA LYS B 13 -2.110 3.461 0.056 1.00 0.00 C ATOM 691 C LYS B 13 -1.293 4.424 0.911 1.00 0.00 C ATOM 692 O LYS B 13 -0.369 5.070 0.417 1.00 0.00 O ATOM 693 CB LYS B 13 -3.116 4.238 -0.797 1.00 0.00 C ATOM 694 CG LYS B 13 -4.293 4.796 -0.012 1.00 0.00 C ATOM 695 CD LYS B 13 -4.116 6.279 0.269 1.00 0.00 C ATOM 696 CE LYS B 13 -5.045 7.127 -0.587 1.00 0.00 C ATOM 697 NZ LYS B 13 -4.361 8.338 -1.118 1.00 0.00 N ATOM 0 H LYS B 13 -3.742 2.698 1.130 1.00 0.00 H new ATOM 0 HA LYS B 13 -1.425 2.931 -0.606 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -2.599 5.061 -1.291 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.494 3.583 -1.582 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.214 4.637 -0.572 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.395 4.255 0.929 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.311 6.476 1.323 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -3.082 6.565 0.077 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -5.420 6.529 -1.417 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -5.909 7.429 0.005 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -5.028 8.888 -1.696 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -4.025 8.922 -0.326 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -3.551 8.051 -1.704 1.00 0.00 H new ATOM 711 N ALA B 14 -1.628 4.517 2.196 1.00 0.00 N ATOM 712 CA ALA B 14 -0.905 5.403 3.103 1.00 0.00 C ATOM 713 C ALA B 14 0.589 5.114 3.053 1.00 0.00 C ATOM 714 O ALA B 14 1.408 6.026 2.941 1.00 0.00 O ATOM 715 CB ALA B 14 -1.430 5.259 4.524 1.00 0.00 C ATOM 0 H ALA B 14 -2.389 3.994 2.629 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.068 6.431 2.780 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -0.878 5.927 5.185 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -2.489 5.517 4.549 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -1.299 4.230 4.858 1.00 0.00 H new ATOM 721 N ARG B 15 0.935 3.833 3.113 1.00 0.00 N ATOM 722 CA ARG B 15 2.327 3.417 3.052 1.00 0.00 C ATOM 723 C ARG B 15 2.742 3.218 1.601 1.00 0.00 C ATOM 724 O ARG B 15 3.712 3.814 1.133 1.00 0.00 O ATOM 725 CB ARG B 15 2.534 2.120 3.840 1.00 0.00 C ATOM 726 CG ARG B 15 3.370 2.300 5.097 1.00 0.00 C ATOM 727 CD ARG B 15 4.651 1.487 5.047 1.00 0.00 C ATOM 728 NE ARG B 15 4.419 0.077 5.346 1.00 0.00 N ATOM 729 CZ ARG B 15 5.393 -0.815 5.512 1.00 0.00 C ATOM 730 NH1 ARG B 15 6.664 -0.449 5.400 1.00 0.00 N ATOM 731 NH2 ARG B 15 5.096 -2.078 5.790 1.00 0.00 N ATOM 0 H ARG B 15 0.269 3.066 3.204 1.00 0.00 H new ATOM 0 HA ARG B 15 2.946 4.195 3.499 1.00 0.00 H new ATOM 0 HB2 ARG B 15 1.561 1.713 4.116 1.00 0.00 H new ATOM 0 HB3 ARG B 15 3.016 1.385 3.195 1.00 0.00 H new ATOM 0 HG2 ARG B 15 3.614 3.355 5.222 1.00 0.00 H new ATOM 0 HG3 ARG B 15 2.785 2.003 5.967 1.00 0.00 H new ATOM 0 HD2 ARG B 15 5.099 1.578 4.058 1.00 0.00 H new ATOM 0 HD3 ARG B 15 5.367 1.895 5.760 1.00 0.00 H new ATOM 0 HE ARG B 15 3.454 -0.243 5.433 1.00 0.00 H new ATOM 0 HH11 ARG B 15 6.899 0.520 5.186 1.00 0.00 H new ATOM 0 HH12 ARG B 15 7.406 -1.137 5.528 1.00 0.00 H new ATOM 0 HH21 ARG B 15 4.121 -2.366 5.877 1.00 0.00 H new ATOM 0 HH22 ARG B 15 5.843 -2.761 5.917 1.00 0.00 H new ATOM 745 N ASN B 16 1.984 2.382 0.894 1.00 0.00 N ATOM 746 CA ASN B 16 2.244 2.089 -0.513 1.00 0.00 C ATOM 747 C ASN B 16 2.687 3.333 -1.274 1.00 0.00 C ATOM 748 O ASN B 16 3.491 3.248 -2.199 1.00 0.00 O ATOM 749 CB ASN B 16 0.988 1.509 -1.163 1.00 0.00 C ATOM 750 CG ASN B 16 1.196 1.144 -2.620 1.00 0.00 C ATOM 751 OD1 ASN B 16 2.212 0.560 -2.988 1.00 0.00 O ATOM 752 ND2 ASN B 16 0.225 1.488 -3.458 1.00 0.00 N ATOM 0 H ASN B 16 1.177 1.891 1.278 1.00 0.00 H new ATOM 0 HA ASN B 16 3.054 1.361 -0.557 1.00 0.00 H new ATOM 0 HB2 ASN B 16 0.676 0.622 -0.612 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.177 2.234 -1.087 1.00 0.00 H new ATOM 0 HD21 ASN B 16 0.306 1.268 -4.451 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.602 1.972 -3.109 1.00 0.00 H new ATOM 759 N TYR B 17 2.157 4.487 -0.882 1.00 0.00 N ATOM 760 CA TYR B 17 2.509 5.737 -1.541 1.00 0.00 C ATOM 761 C TYR B 17 3.968 6.105 -1.272 1.00 0.00 C ATOM 762 O TYR B 17 4.795 6.122 -2.184 1.00 0.00 O ATOM 763 CB TYR B 17 1.588 6.870 -1.073 1.00 0.00 C ATOM 764 CG TYR B 17 2.109 8.251 -1.411 1.00 0.00 C ATOM 765 CD1 TYR B 17 2.098 8.717 -2.720 1.00 0.00 C ATOM 766 CD2 TYR B 17 2.623 9.082 -0.423 1.00 0.00 C ATOM 767 CE1 TYR B 17 2.582 9.973 -3.034 1.00 0.00 C ATOM 768 CE2 TYR B 17 3.107 10.339 -0.729 1.00 0.00 C ATOM 769 CZ TYR B 17 3.086 10.780 -2.036 1.00 0.00 C ATOM 770 OH TYR B 17 3.569 12.030 -2.344 1.00 0.00 O ATOM 0 H TYR B 17 1.488 4.582 -0.118 1.00 0.00 H new ATOM 0 HA TYR B 17 2.380 5.598 -2.614 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.606 6.740 -1.527 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.453 6.795 0.006 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.705 8.088 -3.505 1.00 0.00 H new ATOM 0 HD2 TYR B 17 2.644 8.739 0.601 1.00 0.00 H new ATOM 0 HE1 TYR B 17 2.566 10.321 -4.056 1.00 0.00 H new ATOM 0 HE2 TYR B 17 3.500 10.974 0.051 1.00 0.00 H new ATOM 0 HH TYR B 17 3.886 12.469 -1.527 1.00 0.00 H new ATOM 780 N ALA B 18 4.267 6.414 -0.013 1.00 0.00 N ATOM 781 CA ALA B 18 5.617 6.800 0.390 1.00 0.00 C ATOM 782 C ALA B 18 6.658 5.772 -0.037 1.00 0.00 C ATOM 783 O ALA B 18 7.638 6.114 -0.699 1.00 0.00 O ATOM 784 CB ALA B 18 5.674 7.011 1.895 1.00 0.00 C ATOM 0 H ALA B 18 3.589 6.404 0.749 1.00 0.00 H new ATOM 0 HA ALA B 18 5.855 7.735 -0.117 1.00 0.00 H new ATOM 0 HB1 ALA B 18 6.685 7.298 2.184 1.00 0.00 H new ATOM 0 HB2 ALA B 18 4.977 7.800 2.178 1.00 0.00 H new ATOM 0 HB3 ALA B 18 5.401 6.086 2.403 1.00 0.00 H new ATOM 790 N LEU B 19 6.451 4.515 0.349 1.00 0.00 N ATOM 791 CA LEU B 19 7.394 3.454 -0.002 1.00 0.00 C ATOM 792 C LEU B 19 7.729 3.504 -1.482 1.00 0.00 C ATOM 793 O LEU B 19 8.896 3.517 -1.860 1.00 0.00 O ATOM 794 CB LEU B 19 6.841 2.070 0.351 1.00 0.00 C ATOM 795 CG LEU B 19 6.102 1.991 1.683 1.00 0.00 C ATOM 796 CD1 LEU B 19 5.391 0.654 1.839 1.00 0.00 C ATOM 797 CD2 LEU B 19 7.065 2.228 2.837 1.00 0.00 C ATOM 0 H LEU B 19 5.649 4.208 0.899 1.00 0.00 H new ATOM 0 HA LEU B 19 8.300 3.621 0.580 1.00 0.00 H new ATOM 0 HB2 LEU B 19 6.164 1.753 -0.442 1.00 0.00 H new ATOM 0 HB3 LEU B 19 7.667 1.359 0.368 1.00 0.00 H new ATOM 0 HG LEU B 19 5.343 2.773 1.697 1.00 0.00 H new ATOM 0 HD11 LEU B 19 4.873 0.627 2.798 1.00 0.00 H new ATOM 0 HD12 LEU B 19 4.668 0.530 1.033 1.00 0.00 H new ATOM 0 HD13 LEU B 19 6.122 -0.154 1.799 1.00 0.00 H new ATOM 0 HD21 LEU B 19 6.523 2.169 3.781 1.00 0.00 H new ATOM 0 HD22 LEU B 19 7.848 1.470 2.819 1.00 0.00 H new ATOM 0 HD23 LEU B 19 7.515 3.216 2.738 1.00 0.00 H new ATOM 809 N LYS B 20 6.692 3.542 -2.316 1.00 0.00 N ATOM 810 CA LYS B 20 6.870 3.592 -3.763 1.00 0.00 C ATOM 811 C LYS B 20 8.000 4.540 -4.150 1.00 0.00 C ATOM 812 O LYS B 20 8.692 4.331 -5.147 1.00 0.00 O ATOM 813 CB LYS B 20 5.577 4.041 -4.443 1.00 0.00 C ATOM 814 CG LYS B 20 5.385 3.462 -5.836 1.00 0.00 C ATOM 815 CD LYS B 20 4.359 2.341 -5.838 1.00 0.00 C ATOM 816 CE LYS B 20 3.579 2.291 -7.142 1.00 0.00 C ATOM 817 NZ LYS B 20 4.432 2.615 -8.320 1.00 0.00 N ATOM 0 H LYS B 20 5.718 3.539 -2.012 1.00 0.00 H new ATOM 0 HA LYS B 20 7.129 2.587 -4.097 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.730 3.753 -3.820 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.570 5.129 -4.507 1.00 0.00 H new ATOM 0 HG2 LYS B 20 5.065 4.250 -6.518 1.00 0.00 H new ATOM 0 HG3 LYS B 20 6.337 3.085 -6.209 1.00 0.00 H new ATOM 0 HD2 LYS B 20 4.862 1.387 -5.679 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.668 2.479 -5.006 1.00 0.00 H new ATOM 0 HE2 LYS B 20 3.149 1.297 -7.269 1.00 0.00 H new ATOM 0 HE3 LYS B 20 2.747 2.994 -7.093 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 4.026 2.179 -9.173 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 4.474 3.647 -8.445 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 5.392 2.246 -8.166 1.00 0.00 H new ATOM 831 N GLN B 21 8.162 5.591 -3.359 1.00 0.00 N ATOM 832 CA GLN B 21 9.189 6.593 -3.613 1.00 0.00 C ATOM 833 C GLN B 21 10.528 6.223 -2.969 1.00 0.00 C ATOM 834 O GLN B 21 11.585 6.428 -3.564 1.00 0.00 O ATOM 835 CB GLN B 21 8.718 7.958 -3.099 1.00 0.00 C ATOM 836 CG GLN B 21 9.728 9.076 -3.307 1.00 0.00 C ATOM 837 CD GLN B 21 9.599 10.176 -2.271 1.00 0.00 C ATOM 838 OE1 GLN B 21 10.258 10.148 -1.232 1.00 0.00 O ATOM 839 NE2 GLN B 21 8.745 11.155 -2.551 1.00 0.00 N ATOM 0 H GLN B 21 7.593 5.773 -2.532 1.00 0.00 H new ATOM 0 HA GLN B 21 9.348 6.638 -4.690 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.788 8.224 -3.602 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.494 7.877 -2.035 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.736 8.662 -3.269 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.595 9.501 -4.302 1.00 0.00 H new ATOM 0 HE21 GLN B 21 8.219 11.138 -3.425 1.00 0.00 H new ATOM 0 HE22 GLN B 21 8.616 11.923 -1.892 1.00 0.00 H new ATOM 848 N LYS B 22 10.482 5.704 -1.744 1.00 0.00 N ATOM 849 CA LYS B 22 11.704 5.344 -1.024 1.00 0.00 C ATOM 850 C LYS B 22 12.145 3.897 -1.266 1.00 0.00 C ATOM 851 O LYS B 22 13.205 3.491 -0.788 1.00 0.00 O ATOM 852 CB LYS B 22 11.516 5.572 0.476 1.00 0.00 C ATOM 853 CG LYS B 22 10.436 4.697 1.087 1.00 0.00 C ATOM 854 CD LYS B 22 10.947 3.921 2.293 1.00 0.00 C ATOM 855 CE LYS B 22 11.573 4.838 3.333 1.00 0.00 C ATOM 856 NZ LYS B 22 10.825 6.118 3.475 1.00 0.00 N ATOM 0 H LYS B 22 9.619 5.524 -1.231 1.00 0.00 H new ATOM 0 HA LYS B 22 12.491 5.990 -1.413 1.00 0.00 H new ATOM 0 HB2 LYS B 22 12.460 5.381 0.986 1.00 0.00 H new ATOM 0 HB3 LYS B 22 11.266 6.619 0.649 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.592 5.318 1.386 1.00 0.00 H new ATOM 0 HG3 LYS B 22 10.067 3.999 0.336 1.00 0.00 H new ATOM 0 HD2 LYS B 22 10.123 3.368 2.745 1.00 0.00 H new ATOM 0 HD3 LYS B 22 11.683 3.186 1.967 1.00 0.00 H new ATOM 0 HE2 LYS B 22 11.602 4.327 4.295 1.00 0.00 H new ATOM 0 HE3 LYS B 22 12.605 5.051 3.054 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 11.003 6.522 4.417 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 11.142 6.788 2.746 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 9.807 5.939 3.362 1.00 0.00 H new ATOM 870 N VAL B 23 11.349 3.112 -1.994 1.00 0.00 N ATOM 871 CA VAL B 23 11.712 1.716 -2.256 1.00 0.00 C ATOM 872 C VAL B 23 13.150 1.617 -2.755 1.00 0.00 C ATOM 873 O VAL B 23 13.955 0.861 -2.213 1.00 0.00 O ATOM 874 CB VAL B 23 10.779 1.044 -3.286 1.00 0.00 C ATOM 875 CG1 VAL B 23 11.195 -0.403 -3.514 1.00 0.00 C ATOM 876 CG2 VAL B 23 9.329 1.115 -2.832 1.00 0.00 C ATOM 0 H VAL B 23 10.465 3.410 -2.406 1.00 0.00 H new ATOM 0 HA VAL B 23 11.606 1.190 -1.307 1.00 0.00 H new ATOM 0 HB VAL B 23 10.866 1.585 -4.228 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.528 -0.863 -4.243 1.00 0.00 H new ATOM 0 HG12 VAL B 23 12.218 -0.433 -3.889 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.138 -0.951 -2.573 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.691 0.635 -3.574 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.222 0.603 -1.876 1.00 0.00 H new ATOM 0 HG23 VAL B 23 9.033 2.158 -2.720 1.00 0.00 H new ATOM 886 N GLN B 24 13.464 2.391 -3.789 1.00 0.00 N ATOM 887 CA GLN B 24 14.804 2.397 -4.359 1.00 0.00 C ATOM 888 C GLN B 24 15.796 3.041 -3.397 1.00 0.00 C ATOM 889 O GLN B 24 16.978 2.701 -3.391 1.00 0.00 O ATOM 890 CB GLN B 24 14.810 3.144 -5.693 1.00 0.00 C ATOM 891 CG GLN B 24 14.124 4.498 -5.634 1.00 0.00 C ATOM 892 CD GLN B 24 14.667 5.471 -6.662 1.00 0.00 C ATOM 893 OE1 GLN B 24 14.228 5.489 -7.811 1.00 0.00 O ATOM 894 NE2 GLN B 24 15.631 6.288 -6.252 1.00 0.00 N ATOM 0 H GLN B 24 12.807 3.022 -4.249 1.00 0.00 H new ATOM 0 HA GLN B 24 15.107 1.364 -4.530 1.00 0.00 H new ATOM 0 HB2 GLN B 24 15.841 3.282 -6.018 1.00 0.00 H new ATOM 0 HB3 GLN B 24 14.318 2.529 -6.447 1.00 0.00 H new ATOM 0 HG2 GLN B 24 13.054 4.366 -5.793 1.00 0.00 H new ATOM 0 HG3 GLN B 24 14.248 4.921 -4.637 1.00 0.00 H new ATOM 0 HE21 GLN B 24 15.966 6.239 -5.290 1.00 0.00 H new ATOM 0 HE22 GLN B 24 16.036 6.964 -6.899 1.00 0.00 H new ATOM 903 N ALA B 25 15.305 3.971 -2.583 1.00 0.00 N ATOM 904 CA ALA B 25 16.151 4.660 -1.615 1.00 0.00 C ATOM 905 C ALA B 25 16.658 3.694 -0.551 1.00 0.00 C ATOM 906 O ALA B 25 17.769 3.843 -0.041 1.00 0.00 O ATOM 907 CB ALA B 25 15.387 5.807 -0.970 1.00 0.00 C ATOM 0 H ALA B 25 14.328 4.264 -2.575 1.00 0.00 H new ATOM 0 HA ALA B 25 17.014 5.066 -2.143 1.00 0.00 H new ATOM 0 HB1 ALA B 25 16.030 6.313 -0.250 1.00 0.00 H new ATOM 0 HB2 ALA B 25 15.076 6.515 -1.738 1.00 0.00 H new ATOM 0 HB3 ALA B 25 14.507 5.416 -0.459 1.00 0.00 H new ATOM 913 N LEU B 26 15.837 2.701 -0.221 1.00 0.00 N ATOM 914 CA LEU B 26 16.203 1.707 0.782 1.00 0.00 C ATOM 915 C LEU B 26 17.344 0.828 0.283 1.00 0.00 C ATOM 916 O LEU B 26 18.377 0.701 0.940 1.00 0.00 O ATOM 917 CB LEU B 26 14.994 0.837 1.136 1.00 0.00 C ATOM 918 CG LEU B 26 13.878 1.549 1.906 1.00 0.00 C ATOM 919 CD1 LEU B 26 12.888 0.537 2.460 1.00 0.00 C ATOM 920 CD2 LEU B 26 14.457 2.400 3.028 1.00 0.00 C ATOM 0 H LEU B 26 14.914 2.564 -0.634 1.00 0.00 H new ATOM 0 HA LEU B 26 16.536 2.235 1.675 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.576 0.433 0.214 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.338 -0.011 1.729 1.00 0.00 H new ATOM 0 HG LEU B 26 13.350 2.208 1.216 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.101 1.059 3.005 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.448 -0.028 1.639 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.405 -0.146 3.134 1.00 0.00 H new ATOM 0 HD21 LEU B 26 13.647 2.897 3.562 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.011 1.764 3.718 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.128 3.149 2.607 1.00 0.00 H new ATOM 932 N ARG B 27 17.145 0.216 -0.878 1.00 0.00 N ATOM 933 CA ARG B 27 18.155 -0.659 -1.462 1.00 0.00 C ATOM 934 C ARG B 27 19.425 0.113 -1.816 1.00 0.00 C ATOM 935 O ARG B 27 20.516 -0.456 -1.847 1.00 0.00 O ATOM 936 CB ARG B 27 17.600 -1.363 -2.703 1.00 0.00 C ATOM 937 CG ARG B 27 16.940 -0.427 -3.701 1.00 0.00 C ATOM 938 CD ARG B 27 15.637 -1.006 -4.227 1.00 0.00 C ATOM 939 NE ARG B 27 15.417 -0.673 -5.632 1.00 0.00 N ATOM 940 CZ ARG B 27 14.379 -1.107 -6.343 1.00 0.00 C ATOM 941 NH1 ARG B 27 13.464 -1.889 -5.785 1.00 0.00 N ATOM 942 NH2 ARG B 27 14.255 -0.756 -7.616 1.00 0.00 N ATOM 0 H ARG B 27 16.295 0.309 -1.433 1.00 0.00 H new ATOM 0 HA ARG B 27 18.415 -1.410 -0.716 1.00 0.00 H new ATOM 0 HB2 ARG B 27 18.412 -1.894 -3.200 1.00 0.00 H new ATOM 0 HB3 ARG B 27 16.874 -2.113 -2.389 1.00 0.00 H new ATOM 0 HG2 ARG B 27 16.747 0.535 -3.227 1.00 0.00 H new ATOM 0 HG3 ARG B 27 17.620 -0.242 -4.533 1.00 0.00 H new ATOM 0 HD2 ARG B 27 15.648 -2.090 -4.109 1.00 0.00 H new ATOM 0 HD3 ARG B 27 14.806 -0.629 -3.631 1.00 0.00 H new ATOM 0 HE ARG B 27 16.099 -0.073 -6.096 1.00 0.00 H new ATOM 0 HH11 ARG B 27 13.554 -2.161 -4.806 1.00 0.00 H new ATOM 0 HH12 ARG B 27 12.671 -2.218 -6.335 1.00 0.00 H new ATOM 0 HH21 ARG B 27 14.955 -0.154 -8.049 1.00 0.00 H new ATOM 0 HH22 ARG B 27 13.460 -1.088 -8.162 1.00 0.00 H new ATOM 956 N HIS B 28 19.282 1.410 -2.078 1.00 0.00 N ATOM 957 CA HIS B 28 20.429 2.247 -2.426 1.00 0.00 C ATOM 958 C HIS B 28 21.061 2.875 -1.183 1.00 0.00 C ATOM 959 O HIS B 28 21.852 3.811 -1.290 1.00 0.00 O ATOM 960 CB HIS B 28 20.012 3.346 -3.406 1.00 0.00 C ATOM 961 CG HIS B 28 20.221 2.978 -4.841 1.00 0.00 C ATOM 962 ND1 HIS B 28 20.510 3.888 -5.833 1.00 0.00 N ATOM 963 CD2 HIS B 28 20.182 1.764 -5.447 1.00 0.00 C ATOM 964 CE1 HIS B 28 20.633 3.216 -6.986 1.00 0.00 C ATOM 965 NE2 HIS B 28 20.444 1.923 -6.806 1.00 0.00 N ATOM 0 H HIS B 28 18.389 1.903 -2.056 1.00 0.00 H new ATOM 0 HA HIS B 28 21.172 1.605 -2.900 1.00 0.00 H new ATOM 0 HB2 HIS B 28 18.959 3.581 -3.249 1.00 0.00 H new ATOM 0 HB3 HIS B 28 20.577 4.252 -3.186 1.00 0.00 H new ATOM 0 HD2 HIS B 28 19.980 0.824 -4.954 1.00 0.00 H new ATOM 0 HE1 HIS B 28 20.858 3.673 -7.938 1.00 0.00 H new ATOM 0 HE2 HIS B 28 20.482 1.191 -7.515 1.00 0.00 H new ATOM 973 N LYS B 29 20.712 2.360 -0.006 1.00 0.00 N ATOM 974 CA LYS B 29 21.255 2.883 1.243 1.00 0.00 C ATOM 975 C LYS B 29 22.673 2.372 1.475 1.00 0.00 C ATOM 976 O LYS B 29 23.633 3.141 1.446 1.00 0.00 O ATOM 977 CB LYS B 29 20.359 2.491 2.420 1.00 0.00 C ATOM 978 CG LYS B 29 20.320 3.531 3.527 1.00 0.00 C ATOM 979 CD LYS B 29 21.596 3.515 4.351 1.00 0.00 C ATOM 980 CE LYS B 29 21.690 4.733 5.257 1.00 0.00 C ATOM 981 NZ LYS B 29 23.088 5.231 5.376 1.00 0.00 N ATOM 0 H LYS B 29 20.059 1.585 0.108 1.00 0.00 H new ATOM 0 HA LYS B 29 21.287 3.970 1.168 1.00 0.00 H new ATOM 0 HB2 LYS B 29 19.346 2.323 2.055 1.00 0.00 H new ATOM 0 HB3 LYS B 29 20.709 1.545 2.833 1.00 0.00 H new ATOM 0 HG2 LYS B 29 20.178 4.521 3.093 1.00 0.00 H new ATOM 0 HG3 LYS B 29 19.464 3.342 4.175 1.00 0.00 H new ATOM 0 HD2 LYS B 29 21.629 2.608 4.955 1.00 0.00 H new ATOM 0 HD3 LYS B 29 22.459 3.487 3.686 1.00 0.00 H new ATOM 0 HE2 LYS B 29 21.054 5.527 4.865 1.00 0.00 H new ATOM 0 HE3 LYS B 29 21.310 4.479 6.247 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 23.109 6.061 6.002 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 23.690 4.483 5.774 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 23.443 5.497 4.435 1.00 0.00 H new ATOM 995 N GLY B 30 22.797 1.069 1.707 1.00 0.00 N ATOM 996 CA GLY B 30 24.101 0.478 1.941 1.00 0.00 C ATOM 997 C GLY B 30 25.019 0.602 0.741 1.00 0.00 C ATOM 998 O GLY B 30 24.669 1.235 -0.255 1.00 0.00 O ATOM 0 H GLY B 30 22.017 0.412 1.737 1.00 0.00 H new ATOM 0 HA2 GLY B 30 24.566 0.960 2.801 1.00 0.00 H new ATOM 0 HA3 GLY B 30 23.979 -0.575 2.194 1.00 0.00 H new HETATM 1002 N NH2 B 31 26.199 -0.001 0.831 1.00 0.00 N TER 1005 NH2 B 31