USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 468 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 16 ASN : amide:sc= -0.545 K(o=-0.34,f=-0.9) USER MOD Set 1.2: B 16 ASN : amide:sc= 0.2 K(o=-0.34,f=-3.9!) USER MOD Single : A 1 GLU N :NH3+ 138:sc= 0.0825 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -1.1 K(o=-1.1,f=0) USER MOD Single : A 7 LYS NZ :NH3+ -140:sc= -0.349 (180deg=-2.09!) USER MOD Single : A 11 GLN : amide:sc= -0.228 X(o=-0.23,f=-0.23) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -1.16! K(o=-1.2!,f=0) USER MOD Single : A 21 GLN : amide:sc= -1.08 K(o=-1.1,f=-3.3!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 LYS NZ :NH3+ 157:sc= -1.38 (180deg=-2.08!) USER MOD Single : B 10 GLN : amide:sc= -1.52! C(o=-1.5!,f=-4.6!) USER MOD Single : B 13 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0231) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ -159:sc= 1.25 (180deg=0.828) USER MOD Single : B 21 GLN : amide:sc= -1.13! K(o=-1.1!,f=-0.34) USER MOD Single : B 22 LYS NZ :NH3+ 153:sc= 1.02 (180deg=-0.662) USER MOD Single : B 24 GLN : amide:sc= -0.68 K(o=-0.68,f=-2.3!) USER MOD Single : B 28 HIS : no HD1:sc= 0 X(o=0,f=-0.003) USER MOD Single : B 29 LYS NZ :NH3+ -169:sc= -0.0121 (180deg=-0.168) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -19.554 -0.651 -5.565 1.00 0.00 N ATOM 8 CA GLU A 1 -20.287 -1.586 -4.725 1.00 0.00 C ATOM 9 C GLU A 1 -19.423 -2.001 -3.536 1.00 0.00 C ATOM 10 O GLU A 1 -18.194 -2.002 -3.634 1.00 0.00 O ATOM 11 CB GLU A 1 -20.679 -2.826 -5.530 1.00 0.00 C ATOM 12 CG GLU A 1 -21.739 -3.682 -4.862 1.00 0.00 C ATOM 13 CD GLU A 1 -23.144 -3.209 -5.164 1.00 0.00 C ATOM 14 OE1 GLU A 1 -23.486 -2.064 -4.804 1.00 0.00 O ATOM 15 OE2 GLU A 1 -23.915 -3.976 -5.776 1.00 0.00 O ATOM 0 H1 GLU A 1 -19.710 -0.887 -6.566 1.00 0.00 H new ATOM 0 H2 GLU A 1 -19.889 0.316 -5.382 1.00 0.00 H new ATOM 0 H3 GLU A 1 -18.539 -0.713 -5.349 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.191 -1.097 -4.363 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.043 -2.512 -6.508 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.790 -3.433 -5.700 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -21.628 -4.715 -5.193 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -21.581 -3.674 -3.784 1.00 0.00 H new ATOM 22 N VAL A 2 -20.066 -2.352 -2.425 1.00 0.00 N ATOM 23 CA VAL A 2 -19.353 -2.768 -1.219 1.00 0.00 C ATOM 24 C VAL A 2 -18.348 -3.877 -1.528 1.00 0.00 C ATOM 25 O VAL A 2 -17.170 -3.754 -1.203 1.00 0.00 O ATOM 26 CB VAL A 2 -20.321 -3.261 -0.124 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.588 -3.500 1.189 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.453 -2.270 0.080 1.00 0.00 C ATOM 0 H VAL A 2 -21.082 -2.357 -2.334 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.824 -1.889 -0.852 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.743 -4.209 -0.457 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -20.295 -3.847 1.943 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.815 -4.254 1.042 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -19.128 -2.570 1.524 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -22.123 -2.638 0.857 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -21.043 -1.306 0.382 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -22.007 -2.153 -0.852 1.00 0.00 H new ATOM 38 N ALA A 3 -18.818 -4.951 -2.161 1.00 0.00 N ATOM 39 CA ALA A 3 -17.956 -6.080 -2.516 1.00 0.00 C ATOM 40 C ALA A 3 -16.761 -5.624 -3.344 1.00 0.00 C ATOM 41 O ALA A 3 -15.624 -6.007 -3.072 1.00 0.00 O ATOM 42 CB ALA A 3 -18.746 -7.133 -3.280 1.00 0.00 C ATOM 0 H ALA A 3 -19.793 -5.064 -2.439 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.583 -6.517 -1.590 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -18.090 -7.965 -3.536 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.566 -7.495 -2.659 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.149 -6.694 -4.193 1.00 0.00 H new ATOM 48 N GLN A 4 -17.030 -4.797 -4.350 1.00 0.00 N ATOM 49 CA GLN A 4 -15.987 -4.269 -5.229 1.00 0.00 C ATOM 50 C GLN A 4 -14.930 -3.534 -4.421 1.00 0.00 C ATOM 51 O GLN A 4 -13.729 -3.743 -4.601 1.00 0.00 O ATOM 52 CB GLN A 4 -16.597 -3.308 -6.243 1.00 0.00 C ATOM 53 CG GLN A 4 -17.755 -3.903 -7.031 1.00 0.00 C ATOM 54 CD GLN A 4 -17.343 -5.063 -7.919 1.00 0.00 C ATOM 55 OE1 GLN A 4 -18.162 -5.911 -8.262 1.00 0.00 O ATOM 56 NE2 GLN A 4 -16.086 -5.089 -8.332 1.00 0.00 N ATOM 0 H GLN A 4 -17.970 -4.475 -4.579 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.522 -5.107 -5.749 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.944 -2.416 -5.721 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.822 -2.988 -6.939 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.523 -4.242 -6.335 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -18.204 -3.124 -7.647 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -15.434 -4.367 -8.026 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -15.770 -5.831 -8.956 1.00 0.00 H new ATOM 65 N LEU A 5 -15.400 -2.677 -3.530 1.00 0.00 N ATOM 66 CA LEU A 5 -14.534 -1.895 -2.670 1.00 0.00 C ATOM 67 C LEU A 5 -13.752 -2.796 -1.724 1.00 0.00 C ATOM 68 O LEU A 5 -12.560 -2.595 -1.519 1.00 0.00 O ATOM 69 CB LEU A 5 -15.372 -0.889 -1.894 1.00 0.00 C ATOM 70 CG LEU A 5 -15.979 0.232 -2.738 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.903 1.085 -1.895 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.884 1.083 -3.364 1.00 0.00 C ATOM 0 H LEU A 5 -16.395 -2.505 -3.384 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.810 -1.359 -3.284 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.178 -1.422 -1.390 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.751 -0.443 -1.117 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.563 -0.217 -3.542 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.327 1.879 -2.510 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.707 0.466 -1.496 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.341 1.525 -1.071 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.336 1.875 -3.961 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.272 1.525 -2.578 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.259 0.459 -4.003 1.00 0.00 H new ATOM 84 N GLU A 6 -14.416 -3.808 -1.174 1.00 0.00 N ATOM 85 CA GLU A 6 -13.761 -4.757 -0.274 1.00 0.00 C ATOM 86 C GLU A 6 -12.609 -5.447 -1.000 1.00 0.00 C ATOM 87 O GLU A 6 -11.531 -5.641 -0.438 1.00 0.00 O ATOM 88 CB GLU A 6 -14.755 -5.813 0.228 1.00 0.00 C ATOM 89 CG GLU A 6 -15.831 -5.281 1.167 1.00 0.00 C ATOM 90 CD GLU A 6 -15.329 -5.023 2.576 1.00 0.00 C ATOM 91 OE1 GLU A 6 -14.113 -5.159 2.822 1.00 0.00 O ATOM 92 OE2 GLU A 6 -16.156 -4.690 3.451 1.00 0.00 O ATOM 0 H GLU A 6 -15.406 -3.994 -1.334 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.378 -4.205 0.584 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.239 -6.274 -0.633 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.201 -6.599 0.741 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.234 -4.355 0.758 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.653 -5.996 1.207 1.00 0.00 H new ATOM 99 N LYS A 7 -12.848 -5.797 -2.262 1.00 0.00 N ATOM 100 CA LYS A 7 -11.840 -6.452 -3.090 1.00 0.00 C ATOM 101 C LYS A 7 -10.714 -5.477 -3.422 1.00 0.00 C ATOM 102 O LYS A 7 -9.552 -5.865 -3.550 1.00 0.00 O ATOM 103 CB LYS A 7 -12.485 -6.989 -4.372 1.00 0.00 C ATOM 104 CG LYS A 7 -13.533 -8.063 -4.115 1.00 0.00 C ATOM 105 CD LYS A 7 -14.375 -8.364 -5.352 1.00 0.00 C ATOM 106 CE LYS A 7 -13.659 -9.282 -6.337 1.00 0.00 C ATOM 107 NZ LYS A 7 -12.586 -8.585 -7.094 1.00 0.00 N ATOM 0 H LYS A 7 -13.737 -5.636 -2.735 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.415 -7.290 -2.537 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.947 -6.162 -4.912 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.708 -7.397 -5.018 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.039 -8.977 -3.784 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.186 -7.742 -3.304 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -15.313 -8.827 -5.045 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.629 -7.429 -5.851 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.228 -10.124 -5.795 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -14.385 -9.693 -7.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.596 -8.904 -8.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -12.748 -7.558 -7.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.663 -8.804 -6.669 1.00 0.00 H new ATOM 121 N GLU A 8 -11.070 -4.202 -3.539 1.00 0.00 N ATOM 122 CA GLU A 8 -10.112 -3.150 -3.835 1.00 0.00 C ATOM 123 C GLU A 8 -9.255 -2.861 -2.606 1.00 0.00 C ATOM 124 O GLU A 8 -8.037 -2.689 -2.705 1.00 0.00 O ATOM 125 CB GLU A 8 -10.863 -1.889 -4.269 1.00 0.00 C ATOM 126 CG GLU A 8 -9.965 -0.759 -4.732 1.00 0.00 C ATOM 127 CD GLU A 8 -9.318 -1.030 -6.075 1.00 0.00 C ATOM 128 OE1 GLU A 8 -9.677 -2.035 -6.718 1.00 0.00 O ATOM 129 OE2 GLU A 8 -8.466 -0.221 -6.500 1.00 0.00 O ATOM 0 H GLU A 8 -12.029 -3.872 -3.431 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.456 -3.473 -4.644 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.548 -2.148 -5.076 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.471 -1.537 -3.436 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.549 0.159 -4.795 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.187 -0.592 -3.987 1.00 0.00 H new ATOM 136 N VAL A 9 -9.900 -2.833 -1.444 1.00 0.00 N ATOM 137 CA VAL A 9 -9.211 -2.595 -0.188 1.00 0.00 C ATOM 138 C VAL A 9 -8.211 -3.711 0.067 1.00 0.00 C ATOM 139 O VAL A 9 -7.057 -3.460 0.406 1.00 0.00 O ATOM 140 CB VAL A 9 -10.200 -2.492 1.001 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.457 -2.472 2.332 1.00 0.00 C ATOM 142 CG2 VAL A 9 -11.058 -1.244 0.869 1.00 0.00 C ATOM 0 H VAL A 9 -10.906 -2.974 -1.350 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.690 -1.641 -0.268 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.843 -3.372 0.979 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.175 -2.399 3.149 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.878 -3.389 2.439 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.786 -1.613 2.361 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.747 -1.186 1.711 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.418 -0.362 0.862 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.625 -1.289 -0.061 1.00 0.00 H new ATOM 152 N ALA A 10 -8.657 -4.944 -0.130 1.00 0.00 N ATOM 153 CA ALA A 10 -7.801 -6.102 0.059 1.00 0.00 C ATOM 154 C ALA A 10 -6.669 -6.117 -0.963 1.00 0.00 C ATOM 155 O ALA A 10 -5.591 -6.657 -0.708 1.00 0.00 O ATOM 156 CB ALA A 10 -8.614 -7.382 -0.029 1.00 0.00 C ATOM 0 H ALA A 10 -9.609 -5.166 -0.421 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.358 -6.038 1.053 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.958 -8.240 0.115 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.382 -7.379 0.744 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.086 -7.446 -1.009 1.00 0.00 H new ATOM 162 N GLN A 11 -6.920 -5.498 -2.111 1.00 0.00 N ATOM 163 CA GLN A 11 -5.936 -5.413 -3.178 1.00 0.00 C ATOM 164 C GLN A 11 -4.813 -4.481 -2.755 1.00 0.00 C ATOM 165 O GLN A 11 -3.633 -4.822 -2.845 1.00 0.00 O ATOM 166 CB GLN A 11 -6.591 -4.878 -4.454 1.00 0.00 C ATOM 167 CG GLN A 11 -5.776 -5.119 -5.719 1.00 0.00 C ATOM 168 CD GLN A 11 -5.586 -6.595 -6.019 1.00 0.00 C ATOM 169 OE1 GLN A 11 -6.556 -7.349 -6.127 1.00 0.00 O ATOM 170 NE2 GLN A 11 -4.342 -7.014 -6.178 1.00 0.00 N ATOM 0 H GLN A 11 -7.808 -5.044 -2.326 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.534 -6.407 -3.374 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.569 -5.344 -4.570 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.760 -3.807 -4.342 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.273 -4.642 -6.563 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.800 -4.645 -5.614 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.567 -6.358 -6.080 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.158 -7.993 -6.398 1.00 0.00 H new ATOM 179 N ALA A 12 -5.199 -3.305 -2.280 1.00 0.00 N ATOM 180 CA ALA A 12 -4.239 -2.314 -1.830 1.00 0.00 C ATOM 181 C ALA A 12 -3.539 -2.778 -0.559 1.00 0.00 C ATOM 182 O ALA A 12 -2.330 -2.608 -0.421 1.00 0.00 O ATOM 183 CB ALA A 12 -4.915 -0.974 -1.613 1.00 0.00 C ATOM 0 H ALA A 12 -6.174 -3.016 -2.197 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.484 -2.193 -2.607 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.178 -0.245 -1.276 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.359 -0.635 -2.549 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.694 -1.078 -0.858 1.00 0.00 H new ATOM 189 N GLU A 13 -4.305 -3.383 0.352 1.00 0.00 N ATOM 190 CA GLU A 13 -3.761 -3.898 1.611 1.00 0.00 C ATOM 191 C GLU A 13 -2.648 -4.903 1.344 1.00 0.00 C ATOM 192 O GLU A 13 -1.615 -4.893 2.015 1.00 0.00 O ATOM 193 CB GLU A 13 -4.863 -4.568 2.439 1.00 0.00 C ATOM 194 CG GLU A 13 -5.619 -3.628 3.365 1.00 0.00 C ATOM 195 CD GLU A 13 -4.758 -3.116 4.502 1.00 0.00 C ATOM 196 OE1 GLU A 13 -4.114 -3.939 5.183 1.00 0.00 O ATOM 197 OE2 GLU A 13 -4.736 -1.897 4.737 1.00 0.00 O ATOM 0 H GLU A 13 -5.308 -3.529 0.240 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.354 -3.055 2.170 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.574 -5.038 1.760 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.418 -5.364 3.036 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.996 -2.782 2.790 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.486 -4.146 3.775 1.00 0.00 H new ATOM 204 N ALA A 14 -2.871 -5.762 0.354 1.00 0.00 N ATOM 205 CA ALA A 14 -1.892 -6.773 -0.020 1.00 0.00 C ATOM 206 C ALA A 14 -0.607 -6.114 -0.497 1.00 0.00 C ATOM 207 O ALA A 14 0.479 -6.418 0.000 1.00 0.00 O ATOM 208 CB ALA A 14 -2.456 -7.681 -1.102 1.00 0.00 C ATOM 0 H ALA A 14 -3.724 -5.777 -0.204 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.666 -7.379 0.857 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.713 -8.431 -1.371 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.353 -8.176 -0.730 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.707 -7.087 -1.981 1.00 0.00 H new ATOM 214 N GLU A 15 -0.740 -5.192 -1.446 1.00 0.00 N ATOM 215 CA GLU A 15 0.411 -4.476 -1.971 1.00 0.00 C ATOM 216 C GLU A 15 1.096 -3.685 -0.870 1.00 0.00 C ATOM 217 O GLU A 15 2.312 -3.739 -0.733 1.00 0.00 O ATOM 218 CB GLU A 15 0.005 -3.520 -3.092 1.00 0.00 C ATOM 219 CG GLU A 15 -0.097 -4.169 -4.457 1.00 0.00 C ATOM 220 CD GLU A 15 -0.361 -3.161 -5.560 1.00 0.00 C ATOM 221 OE1 GLU A 15 -0.584 -1.968 -5.249 1.00 0.00 O ATOM 222 OE2 GLU A 15 -0.347 -3.558 -6.745 1.00 0.00 O ATOM 0 H GLU A 15 -1.632 -4.926 -1.864 1.00 0.00 H new ATOM 0 HA GLU A 15 1.100 -5.219 -2.372 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.957 -3.073 -2.842 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.730 -2.708 -3.142 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.828 -4.704 -4.672 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.898 -4.909 -4.445 1.00 0.00 H new ATOM 229 N ASN A 16 0.302 -2.953 -0.096 1.00 0.00 N ATOM 230 CA ASN A 16 0.817 -2.131 0.996 1.00 0.00 C ATOM 231 C ASN A 16 1.675 -2.960 1.939 1.00 0.00 C ATOM 232 O ASN A 16 2.759 -2.538 2.342 1.00 0.00 O ATOM 233 CB ASN A 16 -0.346 -1.490 1.765 1.00 0.00 C ATOM 234 CG ASN A 16 0.076 -0.313 2.630 1.00 0.00 C ATOM 235 OD1 ASN A 16 0.815 -0.469 3.603 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.398 0.877 2.280 1.00 0.00 N ATOM 0 H ASN A 16 -0.711 -2.912 -0.206 1.00 0.00 H new ATOM 0 HA ASN A 16 1.440 -1.344 0.570 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.101 -1.156 1.054 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.814 -2.245 2.396 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.152 1.704 2.824 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.008 0.964 1.467 1.00 0.00 H new ATOM 243 N TYR A 17 1.191 -4.152 2.264 1.00 0.00 N ATOM 244 CA TYR A 17 1.915 -5.062 3.140 1.00 0.00 C ATOM 245 C TYR A 17 3.282 -5.394 2.540 1.00 0.00 C ATOM 246 O TYR A 17 4.300 -5.399 3.236 1.00 0.00 O ATOM 247 CB TYR A 17 1.107 -6.353 3.336 1.00 0.00 C ATOM 248 CG TYR A 17 1.649 -7.279 4.408 1.00 0.00 C ATOM 249 CD1 TYR A 17 2.599 -6.839 5.318 1.00 0.00 C ATOM 250 CD2 TYR A 17 1.207 -8.594 4.507 1.00 0.00 C ATOM 251 CE1 TYR A 17 3.092 -7.676 6.296 1.00 0.00 C ATOM 252 CE2 TYR A 17 1.696 -9.438 5.485 1.00 0.00 C ATOM 253 CZ TYR A 17 2.643 -8.975 6.375 1.00 0.00 C ATOM 254 OH TYR A 17 3.137 -9.810 7.354 1.00 0.00 O ATOM 0 H TYR A 17 0.296 -4.512 1.932 1.00 0.00 H new ATOM 0 HA TYR A 17 2.060 -4.579 4.106 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.080 -6.089 3.588 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.075 -6.893 2.390 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.959 -5.822 5.259 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.470 -8.961 3.808 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.828 -7.314 6.998 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.339 -10.455 5.553 1.00 0.00 H new ATOM 0 HH TYR A 17 2.718 -10.692 7.274 1.00 0.00 H new ATOM 264 N GLN A 18 3.291 -5.660 1.240 1.00 0.00 N ATOM 265 CA GLN A 18 4.522 -5.998 0.535 1.00 0.00 C ATOM 266 C GLN A 18 5.447 -4.793 0.433 1.00 0.00 C ATOM 267 O GLN A 18 6.670 -4.933 0.512 1.00 0.00 O ATOM 268 CB GLN A 18 4.211 -6.522 -0.866 1.00 0.00 C ATOM 269 CG GLN A 18 3.347 -7.772 -0.870 1.00 0.00 C ATOM 270 CD GLN A 18 3.094 -8.310 -2.267 1.00 0.00 C ATOM 271 OE1 GLN A 18 2.424 -9.329 -2.436 1.00 0.00 O ATOM 272 NE2 GLN A 18 3.612 -7.623 -3.278 1.00 0.00 N ATOM 0 H GLN A 18 2.458 -5.648 0.651 1.00 0.00 H new ATOM 0 HA GLN A 18 5.026 -6.777 1.108 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.707 -5.740 -1.434 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.148 -6.736 -1.381 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.830 -8.544 -0.271 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.392 -7.549 -0.393 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.162 -6.783 -3.096 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.460 -7.935 -4.237 1.00 0.00 H new ATOM 281 N LEU A 19 4.861 -3.616 0.249 1.00 0.00 N ATOM 282 CA LEU A 19 5.636 -2.388 0.124 1.00 0.00 C ATOM 283 C LEU A 19 6.343 -2.073 1.431 1.00 0.00 C ATOM 284 O LEU A 19 7.556 -1.895 1.453 1.00 0.00 O ATOM 285 CB LEU A 19 4.749 -1.206 -0.272 1.00 0.00 C ATOM 286 CG LEU A 19 3.831 -1.432 -1.470 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.184 -0.130 -1.884 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.585 -2.048 -2.634 1.00 0.00 C ATOM 0 H LEU A 19 3.851 -3.486 0.183 1.00 0.00 H new ATOM 0 HA LEU A 19 6.375 -2.545 -0.662 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.134 -0.935 0.586 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.391 -0.351 -0.487 1.00 0.00 H new ATOM 0 HG LEU A 19 3.052 -2.134 -1.172 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.531 -0.304 -2.740 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.597 0.265 -1.054 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.956 0.589 -2.157 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.903 -2.196 -3.471 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.393 -1.382 -2.937 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.001 -3.009 -2.330 1.00 0.00 H new ATOM 300 N GLU A 20 5.576 -2.009 2.513 1.00 0.00 N ATOM 301 CA GLU A 20 6.127 -1.719 3.835 1.00 0.00 C ATOM 302 C GLU A 20 7.176 -2.752 4.223 1.00 0.00 C ATOM 303 O GLU A 20 8.218 -2.412 4.785 1.00 0.00 O ATOM 304 CB GLU A 20 5.004 -1.686 4.872 1.00 0.00 C ATOM 305 CG GLU A 20 4.060 -0.510 4.698 1.00 0.00 C ATOM 306 CD GLU A 20 4.733 0.817 4.976 1.00 0.00 C ATOM 307 OE1 GLU A 20 5.159 1.036 6.127 1.00 0.00 O ATOM 308 OE2 GLU A 20 4.837 1.646 4.051 1.00 0.00 O ATOM 0 H GLU A 20 4.566 -2.154 2.502 1.00 0.00 H new ATOM 0 HA GLU A 20 6.610 -0.742 3.803 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.434 -2.613 4.809 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.441 -1.647 5.870 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.668 -0.509 3.681 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.208 -0.629 5.367 1.00 0.00 H new ATOM 315 N GLN A 21 6.901 -4.011 3.902 1.00 0.00 N ATOM 316 CA GLN A 21 7.818 -5.101 4.200 1.00 0.00 C ATOM 317 C GLN A 21 9.133 -4.904 3.450 1.00 0.00 C ATOM 318 O GLN A 21 10.216 -5.124 3.996 1.00 0.00 O ATOM 319 CB GLN A 21 7.183 -6.435 3.803 1.00 0.00 C ATOM 320 CG GLN A 21 7.808 -7.642 4.475 1.00 0.00 C ATOM 321 CD GLN A 21 7.576 -7.653 5.973 1.00 0.00 C ATOM 322 OE1 GLN A 21 8.073 -6.794 6.703 1.00 0.00 O ATOM 323 NE2 GLN A 21 6.814 -8.627 6.441 1.00 0.00 N ATOM 0 H GLN A 21 6.044 -4.302 3.432 1.00 0.00 H new ATOM 0 HA GLN A 21 8.024 -5.108 5.270 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.121 -6.406 4.046 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.259 -6.554 2.722 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.395 -8.552 4.039 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.880 -7.651 4.276 1.00 0.00 H new ATOM 0 HE21 GLN A 21 6.421 -9.319 5.803 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.619 -8.686 7.440 1.00 0.00 H new ATOM 332 N GLU A 22 9.020 -4.482 2.197 1.00 0.00 N ATOM 333 CA GLU A 22 10.177 -4.243 1.355 1.00 0.00 C ATOM 334 C GLU A 22 10.930 -3.000 1.827 1.00 0.00 C ATOM 335 O GLU A 22 12.156 -3.014 1.946 1.00 0.00 O ATOM 336 CB GLU A 22 9.722 -4.066 -0.093 1.00 0.00 C ATOM 337 CG GLU A 22 10.830 -4.225 -1.114 1.00 0.00 C ATOM 338 CD GLU A 22 11.269 -5.667 -1.285 1.00 0.00 C ATOM 339 OE1 GLU A 22 10.684 -6.557 -0.635 1.00 0.00 O ATOM 340 OE2 GLU A 22 12.186 -5.922 -2.088 1.00 0.00 O ATOM 0 H GLU A 22 8.127 -4.298 1.741 1.00 0.00 H new ATOM 0 HA GLU A 22 10.850 -5.098 1.420 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.938 -4.792 -0.307 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.279 -3.076 -0.205 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.491 -3.837 -2.075 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.686 -3.623 -0.811 1.00 0.00 H new ATOM 347 N VAL A 23 10.177 -1.936 2.103 1.00 0.00 N ATOM 348 CA VAL A 23 10.748 -0.678 2.576 1.00 0.00 C ATOM 349 C VAL A 23 11.539 -0.897 3.860 1.00 0.00 C ATOM 350 O VAL A 23 12.675 -0.444 3.971 1.00 0.00 O ATOM 351 CB VAL A 23 9.657 0.397 2.803 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.189 1.568 3.620 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.126 0.895 1.468 1.00 0.00 C ATOM 0 H VAL A 23 9.162 -1.922 2.006 1.00 0.00 H new ATOM 0 HA VAL A 23 11.421 -0.315 1.799 1.00 0.00 H new ATOM 0 HB VAL A 23 8.846 -0.066 3.365 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.397 2.304 3.760 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.527 1.209 4.592 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.024 2.030 3.093 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.359 1.651 1.640 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.942 1.331 0.892 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.695 0.061 0.914 1.00 0.00 H new ATOM 363 N ALA A 24 10.943 -1.606 4.817 1.00 0.00 N ATOM 364 CA ALA A 24 11.610 -1.893 6.085 1.00 0.00 C ATOM 365 C ALA A 24 12.948 -2.576 5.839 1.00 0.00 C ATOM 366 O ALA A 24 13.962 -2.210 6.427 1.00 0.00 O ATOM 367 CB ALA A 24 10.735 -2.768 6.966 1.00 0.00 C ATOM 0 H ALA A 24 10.002 -1.991 4.739 1.00 0.00 H new ATOM 0 HA ALA A 24 11.785 -0.947 6.598 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.250 -2.970 7.905 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.796 -2.254 7.171 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.530 -3.709 6.455 1.00 0.00 H new ATOM 373 N GLN A 25 12.935 -3.562 4.952 1.00 0.00 N ATOM 374 CA GLN A 25 14.136 -4.302 4.601 1.00 0.00 C ATOM 375 C GLN A 25 15.176 -3.379 3.974 1.00 0.00 C ATOM 376 O GLN A 25 16.325 -3.333 4.412 1.00 0.00 O ATOM 377 CB GLN A 25 13.786 -5.423 3.622 1.00 0.00 C ATOM 378 CG GLN A 25 14.983 -6.242 3.166 1.00 0.00 C ATOM 379 CD GLN A 25 14.595 -7.321 2.176 1.00 0.00 C ATOM 380 OE1 GLN A 25 13.854 -8.248 2.505 1.00 0.00 O ATOM 381 NE2 GLN A 25 15.089 -7.209 0.954 1.00 0.00 N ATOM 0 H GLN A 25 12.096 -3.869 4.459 1.00 0.00 H new ATOM 0 HA GLN A 25 14.556 -4.730 5.511 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.061 -6.088 4.091 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.301 -4.989 2.747 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.721 -5.581 2.710 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.459 -6.701 4.033 1.00 0.00 H new ATOM 0 HE21 GLN A 25 15.700 -6.426 0.721 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.859 -7.906 0.245 1.00 0.00 H new ATOM 390 N LEU A 26 14.766 -2.652 2.945 1.00 0.00 N ATOM 391 CA LEU A 26 15.659 -1.738 2.241 1.00 0.00 C ATOM 392 C LEU A 26 16.216 -0.656 3.167 1.00 0.00 C ATOM 393 O LEU A 26 17.418 -0.406 3.171 1.00 0.00 O ATOM 394 CB LEU A 26 14.936 -1.111 1.050 1.00 0.00 C ATOM 395 CG LEU A 26 14.503 -2.100 -0.036 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.790 -1.374 -1.165 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.705 -2.865 -0.573 1.00 0.00 C ATOM 0 H LEU A 26 13.815 -2.677 2.576 1.00 0.00 H new ATOM 0 HA LEU A 26 16.508 -2.317 1.878 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.053 -0.586 1.415 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.589 -0.363 0.600 1.00 0.00 H new ATOM 0 HG LEU A 26 13.810 -2.814 0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.490 -2.093 -1.927 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.906 -0.870 -0.773 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.462 -0.637 -1.605 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.377 -3.563 -1.344 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.422 -2.163 -1.000 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.177 -3.417 0.239 1.00 0.00 H new ATOM 409 N GLU A 27 15.349 -0.029 3.957 1.00 0.00 N ATOM 410 CA GLU A 27 15.773 1.015 4.892 1.00 0.00 C ATOM 411 C GLU A 27 16.758 0.456 5.918 1.00 0.00 C ATOM 412 O GLU A 27 17.749 1.100 6.261 1.00 0.00 O ATOM 413 CB GLU A 27 14.559 1.609 5.616 1.00 0.00 C ATOM 414 CG GLU A 27 13.671 2.468 4.726 1.00 0.00 C ATOM 415 CD GLU A 27 14.136 3.909 4.631 1.00 0.00 C ATOM 416 OE1 GLU A 27 15.345 4.142 4.441 1.00 0.00 O ATOM 417 OE2 GLU A 27 13.281 4.822 4.716 1.00 0.00 O ATOM 0 H GLU A 27 14.348 -0.224 3.970 1.00 0.00 H new ATOM 0 HA GLU A 27 16.268 1.799 4.319 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.963 0.797 6.032 1.00 0.00 H new ATOM 0 HB3 GLU A 27 14.907 2.211 6.455 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.643 2.035 3.726 1.00 0.00 H new ATOM 0 HG3 GLU A 27 12.652 2.446 5.112 1.00 0.00 H new ATOM 483 N GLU B 1 -19.503 -0.157 4.916 1.00 0.00 N ATOM 484 CA GLU B 1 -19.901 1.155 4.434 1.00 0.00 C ATOM 485 C GLU B 1 -19.175 1.492 3.139 1.00 0.00 C ATOM 486 O GLU B 1 -17.946 1.500 3.089 1.00 0.00 O ATOM 487 CB GLU B 1 -19.645 2.224 5.502 1.00 0.00 C ATOM 488 CG GLU B 1 -19.950 3.650 5.048 1.00 0.00 C ATOM 489 CD GLU B 1 -21.396 3.861 4.640 1.00 0.00 C ATOM 490 OE1 GLU B 1 -22.182 2.895 4.668 1.00 0.00 O ATOM 491 OE2 GLU B 1 -21.744 5.002 4.276 1.00 0.00 O ATOM 0 H1 GLU B 1 -20.008 -0.370 5.800 1.00 0.00 H new ATOM 0 H2 GLU B 1 -19.738 -0.875 4.201 1.00 0.00 H new ATOM 0 H3 GLU B 1 -18.478 -0.166 5.092 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.971 1.136 4.227 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -20.251 1.997 6.379 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -18.601 2.169 5.812 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -19.705 4.340 5.855 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -19.304 3.901 4.207 1.00 0.00 H new ATOM 498 N VAL B 2 -19.952 1.760 2.098 1.00 0.00 N ATOM 499 CA VAL B 2 -19.414 2.096 0.785 1.00 0.00 C ATOM 500 C VAL B 2 -18.444 3.269 0.870 1.00 0.00 C ATOM 501 O VAL B 2 -17.282 3.152 0.482 1.00 0.00 O ATOM 502 CB VAL B 2 -20.546 2.432 -0.216 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.985 2.985 -1.518 1.00 0.00 C ATOM 504 CG2 VAL B 2 -21.398 1.199 -0.489 1.00 0.00 C ATOM 0 H VAL B 2 -20.971 1.751 2.139 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.876 1.219 0.426 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.173 3.201 0.234 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.804 3.211 -2.200 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.421 3.895 -1.314 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -19.327 2.245 -1.974 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -22.189 1.452 -1.195 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.774 0.412 -0.911 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.842 0.850 0.443 1.00 0.00 H new ATOM 514 N GLN B 3 -18.922 4.397 1.382 1.00 0.00 N ATOM 515 CA GLN B 3 -18.088 5.584 1.512 1.00 0.00 C ATOM 516 C GLN B 3 -16.854 5.288 2.356 1.00 0.00 C ATOM 517 O GLN B 3 -15.751 5.717 2.028 1.00 0.00 O ATOM 518 CB GLN B 3 -18.885 6.739 2.123 1.00 0.00 C ATOM 519 CG GLN B 3 -18.102 8.042 2.210 1.00 0.00 C ATOM 520 CD GLN B 3 -18.947 9.190 2.718 1.00 0.00 C ATOM 521 OE1 GLN B 3 -19.961 9.546 2.112 1.00 0.00 O ATOM 522 NE2 GLN B 3 -18.547 9.776 3.832 1.00 0.00 N ATOM 0 H GLN B 3 -19.880 4.514 1.713 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.761 5.878 0.515 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -19.783 6.904 1.528 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.212 6.454 3.123 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -17.246 7.905 2.870 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -17.708 8.292 1.225 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -17.703 9.452 4.304 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -19.083 10.552 4.221 1.00 0.00 H new ATOM 531 N ALA B 4 -17.050 4.538 3.431 1.00 0.00 N ATOM 532 CA ALA B 4 -15.962 4.163 4.330 1.00 0.00 C ATOM 533 C ALA B 4 -14.843 3.439 3.590 1.00 0.00 C ATOM 534 O ALA B 4 -13.666 3.772 3.740 1.00 0.00 O ATOM 535 CB ALA B 4 -16.500 3.285 5.442 1.00 0.00 C ATOM 0 H ALA B 4 -17.962 4.173 3.706 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.543 5.077 4.751 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -15.686 3.006 6.112 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.260 3.831 6.002 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -16.942 2.385 5.014 1.00 0.00 H new ATOM 541 N LEU B 5 -15.220 2.447 2.796 1.00 0.00 N ATOM 542 CA LEU B 5 -14.256 1.664 2.035 1.00 0.00 C ATOM 543 C LEU B 5 -13.563 2.515 0.984 1.00 0.00 C ATOM 544 O LEU B 5 -12.394 2.291 0.679 1.00 0.00 O ATOM 545 CB LEU B 5 -14.947 0.475 1.368 1.00 0.00 C ATOM 546 CG LEU B 5 -15.523 -0.562 2.331 1.00 0.00 C ATOM 547 CD1 LEU B 5 -16.329 -1.606 1.573 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.406 -1.218 3.131 1.00 0.00 C ATOM 0 H LEU B 5 -16.191 2.164 2.662 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.501 1.297 2.730 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.753 0.850 0.737 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.232 -0.020 0.711 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.193 -0.056 3.027 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.731 -2.336 2.276 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -17.150 -1.120 1.046 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.685 -2.112 0.854 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.831 -1.955 3.813 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.712 -1.712 2.450 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -13.874 -0.458 3.703 1.00 0.00 H new ATOM 560 N LYS B 6 -14.273 3.497 0.443 1.00 0.00 N ATOM 561 CA LYS B 6 -13.700 4.380 -0.561 1.00 0.00 C ATOM 562 C LYS B 6 -12.567 5.177 0.053 1.00 0.00 C ATOM 563 O LYS B 6 -11.520 5.374 -0.564 1.00 0.00 O ATOM 564 CB LYS B 6 -14.767 5.316 -1.120 1.00 0.00 C ATOM 565 CG LYS B 6 -15.856 4.592 -1.894 1.00 0.00 C ATOM 566 CD LYS B 6 -17.008 5.516 -2.242 1.00 0.00 C ATOM 567 CE LYS B 6 -16.560 6.641 -3.157 1.00 0.00 C ATOM 568 NZ LYS B 6 -17.674 7.568 -3.485 1.00 0.00 N ATOM 0 H LYS B 6 -15.243 3.701 0.683 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.310 3.780 -1.383 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.222 5.869 -0.298 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.292 6.048 -1.773 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.436 4.175 -2.809 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.227 3.755 -1.303 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.800 4.945 -2.726 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.429 5.935 -1.328 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -15.754 7.198 -2.679 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.155 6.220 -4.078 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -17.326 8.321 -4.112 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.433 7.043 -3.964 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -18.044 7.990 -2.609 1.00 0.00 H new ATOM 582 N LYS B 7 -12.774 5.610 1.290 1.00 0.00 N ATOM 583 CA LYS B 7 -11.758 6.366 2.000 1.00 0.00 C ATOM 584 C LYS B 7 -10.563 5.465 2.273 1.00 0.00 C ATOM 585 O LYS B 7 -9.418 5.901 2.204 1.00 0.00 O ATOM 586 CB LYS B 7 -12.283 6.926 3.326 1.00 0.00 C ATOM 587 CG LYS B 7 -13.710 7.455 3.290 1.00 0.00 C ATOM 588 CD LYS B 7 -13.964 8.425 2.142 1.00 0.00 C ATOM 589 CE LYS B 7 -13.207 9.743 2.310 1.00 0.00 C ATOM 590 NZ LYS B 7 -11.791 9.659 1.855 1.00 0.00 N ATOM 0 H LYS B 7 -13.632 5.450 1.818 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.468 7.209 1.373 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -12.223 6.143 4.081 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.623 7.731 3.648 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -14.400 6.615 3.206 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -13.929 7.954 4.234 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -13.668 7.957 1.203 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.032 8.630 2.073 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -13.718 10.524 1.748 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -13.230 10.038 3.359 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -11.445 10.611 1.621 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -11.206 9.255 2.614 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -11.733 9.052 1.012 1.00 0.00 H new ATOM 604 N ARG B 8 -10.850 4.197 2.563 1.00 0.00 N ATOM 605 CA ARG B 8 -9.814 3.210 2.826 1.00 0.00 C ATOM 606 C ARG B 8 -8.968 3.013 1.577 1.00 0.00 C ATOM 607 O ARG B 8 -7.739 2.997 1.642 1.00 0.00 O ATOM 608 CB ARG B 8 -10.439 1.872 3.233 1.00 0.00 C ATOM 609 CG ARG B 8 -9.412 0.820 3.616 1.00 0.00 C ATOM 610 CD ARG B 8 -8.792 1.130 4.962 1.00 0.00 C ATOM 611 NE ARG B 8 -7.631 0.285 5.256 1.00 0.00 N ATOM 612 CZ ARG B 8 -6.995 0.276 6.428 1.00 0.00 C ATOM 613 NH1 ARG B 8 -7.433 1.019 7.438 1.00 0.00 N ATOM 614 NH2 ARG B 8 -5.914 -0.477 6.593 1.00 0.00 N ATOM 0 H ARG B 8 -11.800 3.831 2.621 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.188 3.570 3.643 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.113 2.035 4.074 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.044 1.496 2.408 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -9.886 -0.161 3.647 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.633 0.773 2.855 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.490 2.177 4.986 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.541 0.996 5.742 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.289 -0.333 4.520 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -8.262 1.602 7.320 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -6.941 1.006 8.331 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -5.569 -1.050 5.823 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -5.429 -0.483 7.490 1.00 0.00 H new ATOM 628 N VAL B 9 -9.641 2.872 0.442 1.00 0.00 N ATOM 629 CA VAL B 9 -8.970 2.679 -0.833 1.00 0.00 C ATOM 630 C VAL B 9 -8.020 3.837 -1.135 1.00 0.00 C ATOM 631 O VAL B 9 -6.854 3.623 -1.474 1.00 0.00 O ATOM 632 CB VAL B 9 -9.991 2.538 -1.984 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.297 2.490 -3.334 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.849 1.299 -1.793 1.00 0.00 C ATOM 0 H VAL B 9 -10.659 2.888 0.381 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.393 1.757 -0.757 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.634 3.418 -1.963 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -10.042 2.390 -4.123 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.730 3.409 -3.484 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.620 1.636 -3.365 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.561 1.219 -2.615 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.212 0.414 -1.777 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.390 1.373 -0.850 1.00 0.00 H new ATOM 644 N GLN B 10 -8.524 5.058 -1.011 1.00 0.00 N ATOM 645 CA GLN B 10 -7.723 6.242 -1.282 1.00 0.00 C ATOM 646 C GLN B 10 -6.588 6.386 -0.274 1.00 0.00 C ATOM 647 O GLN B 10 -5.483 6.794 -0.635 1.00 0.00 O ATOM 648 CB GLN B 10 -8.604 7.491 -1.292 1.00 0.00 C ATOM 649 CG GLN B 10 -9.710 7.434 -2.336 1.00 0.00 C ATOM 650 CD GLN B 10 -9.182 7.246 -3.752 1.00 0.00 C ATOM 651 OE1 GLN B 10 -8.473 6.281 -4.047 1.00 0.00 O ATOM 652 NE2 GLN B 10 -9.526 8.163 -4.640 1.00 0.00 N ATOM 0 H GLN B 10 -9.483 5.253 -0.725 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.274 6.127 -2.269 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.050 7.622 -0.306 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -7.981 8.366 -1.479 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.388 6.615 -2.095 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.293 8.354 -2.291 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -10.114 8.948 -4.361 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -9.203 8.085 -5.605 1.00 0.00 H new ATOM 661 N ALA B 11 -6.852 6.029 0.981 1.00 0.00 N ATOM 662 CA ALA B 11 -5.834 6.104 2.021 1.00 0.00 C ATOM 663 C ALA B 11 -4.721 5.111 1.724 1.00 0.00 C ATOM 664 O ALA B 11 -3.535 5.426 1.845 1.00 0.00 O ATOM 665 CB ALA B 11 -6.435 5.832 3.392 1.00 0.00 C ATOM 0 H ALA B 11 -7.759 5.687 1.299 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.421 7.113 2.030 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.654 5.894 4.150 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.207 6.572 3.604 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.875 4.835 3.405 1.00 0.00 H new ATOM 671 N LEU B 12 -5.120 3.915 1.311 1.00 0.00 N ATOM 672 CA LEU B 12 -4.181 2.864 0.965 1.00 0.00 C ATOM 673 C LEU B 12 -3.370 3.268 -0.251 1.00 0.00 C ATOM 674 O LEU B 12 -2.149 3.221 -0.221 1.00 0.00 O ATOM 675 CB LEU B 12 -4.915 1.556 0.688 1.00 0.00 C ATOM 676 CG LEU B 12 -5.364 0.795 1.930 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.384 -0.276 1.570 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.154 0.173 2.601 1.00 0.00 C ATOM 0 H LEU B 12 -6.100 3.650 1.208 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.508 2.713 1.809 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.791 1.771 0.075 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.265 0.909 0.099 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.842 1.491 2.620 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -6.689 -0.806 2.472 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.255 0.191 1.111 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -5.939 -0.981 0.869 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.471 -0.372 3.490 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.667 -0.514 1.909 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.453 0.957 2.887 1.00 0.00 H new ATOM 690 N LYS B 13 -4.057 3.689 -1.309 1.00 0.00 N ATOM 691 CA LYS B 13 -3.393 4.124 -2.535 1.00 0.00 C ATOM 692 C LYS B 13 -2.392 5.231 -2.235 1.00 0.00 C ATOM 693 O LYS B 13 -1.315 5.262 -2.811 1.00 0.00 O ATOM 694 CB LYS B 13 -4.418 4.615 -3.561 1.00 0.00 C ATOM 695 CG LYS B 13 -4.789 3.590 -4.626 1.00 0.00 C ATOM 696 CD LYS B 13 -5.275 2.283 -4.020 1.00 0.00 C ATOM 697 CE LYS B 13 -5.818 1.339 -5.085 1.00 0.00 C ATOM 698 NZ LYS B 13 -4.786 0.962 -6.095 1.00 0.00 N ATOM 0 H LYS B 13 -5.075 3.738 -1.342 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.861 3.269 -2.953 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.324 4.917 -3.035 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -4.023 5.504 -4.053 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.567 4.002 -5.269 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -3.923 3.396 -5.258 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.455 1.800 -3.489 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.053 2.489 -3.285 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -6.199 0.437 -4.606 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -6.660 1.812 -5.590 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -5.186 0.267 -6.757 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -4.488 1.809 -6.620 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -3.963 0.547 -5.613 1.00 0.00 H new ATOM 712 N ALA B 14 -2.745 6.125 -1.315 1.00 0.00 N ATOM 713 CA ALA B 14 -1.853 7.219 -0.930 1.00 0.00 C ATOM 714 C ALA B 14 -0.564 6.664 -0.336 1.00 0.00 C ATOM 715 O ALA B 14 0.534 7.153 -0.618 1.00 0.00 O ATOM 716 CB ALA B 14 -2.539 8.150 0.060 1.00 0.00 C ATOM 0 H ALA B 14 -3.638 6.115 -0.823 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.607 7.794 -1.823 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.858 8.956 0.333 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.435 8.571 -0.397 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.816 7.591 0.954 1.00 0.00 H new ATOM 722 N ARG B 15 -0.709 5.622 0.470 1.00 0.00 N ATOM 723 CA ARG B 15 0.434 4.967 1.092 1.00 0.00 C ATOM 724 C ARG B 15 1.184 4.146 0.057 1.00 0.00 C ATOM 725 O ARG B 15 2.406 4.194 -0.029 1.00 0.00 O ATOM 726 CB ARG B 15 -0.022 4.036 2.221 1.00 0.00 C ATOM 727 CG ARG B 15 -0.669 4.736 3.399 1.00 0.00 C ATOM 728 CD ARG B 15 0.331 5.582 4.159 1.00 0.00 C ATOM 729 NE ARG B 15 1.516 4.821 4.562 1.00 0.00 N ATOM 730 CZ ARG B 15 2.554 5.350 5.207 1.00 0.00 C ATOM 731 NH1 ARG B 15 2.565 6.645 5.509 1.00 0.00 N ATOM 732 NH2 ARG B 15 3.578 4.581 5.555 1.00 0.00 N ATOM 0 H ARG B 15 -1.611 5.210 0.710 1.00 0.00 H new ATOM 0 HA ARG B 15 1.085 5.739 1.503 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -0.728 3.313 1.814 1.00 0.00 H new ATOM 0 HB3 ARG B 15 0.840 3.473 2.579 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -1.486 5.365 3.046 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -1.105 3.995 4.070 1.00 0.00 H new ATOM 0 HD2 ARG B 15 0.637 6.423 3.537 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -0.149 5.998 5.045 1.00 0.00 H new ATOM 0 HE ARG B 15 1.548 3.827 4.335 1.00 0.00 H new ATOM 0 HH11 ARG B 15 1.777 7.237 5.247 1.00 0.00 H new ATOM 0 HH12 ARG B 15 3.362 7.047 6.003 1.00 0.00 H new ATOM 0 HH21 ARG B 15 3.569 3.587 5.328 1.00 0.00 H new ATOM 0 HH22 ARG B 15 4.374 4.984 6.049 1.00 0.00 H new ATOM 746 N ASN B 16 0.424 3.401 -0.723 1.00 0.00 N ATOM 747 CA ASN B 16 0.956 2.546 -1.763 1.00 0.00 C ATOM 748 C ASN B 16 1.751 3.356 -2.780 1.00 0.00 C ATOM 749 O ASN B 16 2.854 2.979 -3.162 1.00 0.00 O ATOM 750 CB ASN B 16 -0.201 1.812 -2.449 1.00 0.00 C ATOM 751 CG ASN B 16 -0.699 0.618 -1.648 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.033 0.736 -0.471 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.781 -0.537 -2.286 1.00 0.00 N ATOM 0 H ASN B 16 -0.593 3.373 -0.650 1.00 0.00 H new ATOM 0 HA ASN B 16 1.634 1.820 -1.315 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.025 2.508 -2.605 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.122 1.474 -3.434 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.130 -1.364 -1.801 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.496 -0.601 -3.263 1.00 0.00 H new ATOM 760 N TYR B 17 1.172 4.469 -3.201 1.00 0.00 N ATOM 761 CA TYR B 17 1.790 5.363 -4.171 1.00 0.00 C ATOM 762 C TYR B 17 3.142 5.862 -3.661 1.00 0.00 C ATOM 763 O TYR B 17 4.114 5.939 -4.416 1.00 0.00 O ATOM 764 CB TYR B 17 0.843 6.539 -4.428 1.00 0.00 C ATOM 765 CG TYR B 17 0.989 7.203 -5.783 1.00 0.00 C ATOM 766 CD1 TYR B 17 2.143 7.884 -6.133 1.00 0.00 C ATOM 767 CD2 TYR B 17 -0.047 7.149 -6.709 1.00 0.00 C ATOM 768 CE1 TYR B 17 2.266 8.493 -7.368 1.00 0.00 C ATOM 769 CE2 TYR B 17 0.070 7.754 -7.946 1.00 0.00 C ATOM 770 CZ TYR B 17 1.227 8.425 -8.268 1.00 0.00 C ATOM 771 OH TYR B 17 1.347 9.031 -9.498 1.00 0.00 O ATOM 0 H TYR B 17 0.256 4.780 -2.879 1.00 0.00 H new ATOM 0 HA TYR B 17 1.967 4.825 -5.102 1.00 0.00 H new ATOM 0 HB2 TYR B 17 -0.183 6.188 -4.322 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.004 7.290 -3.654 1.00 0.00 H new ATOM 0 HD1 TYR B 17 2.960 7.940 -5.429 1.00 0.00 H new ATOM 0 HD2 TYR B 17 -0.958 6.626 -6.457 1.00 0.00 H new ATOM 0 HE1 TYR B 17 3.173 9.020 -7.625 1.00 0.00 H new ATOM 0 HE2 TYR B 17 -0.742 7.700 -8.656 1.00 0.00 H new ATOM 0 HH TYR B 17 0.526 8.889 -10.014 1.00 0.00 H new ATOM 781 N ALA B 18 3.202 6.199 -2.375 1.00 0.00 N ATOM 782 CA ALA B 18 4.438 6.689 -1.773 1.00 0.00 C ATOM 783 C ALA B 18 5.427 5.553 -1.533 1.00 0.00 C ATOM 784 O ALA B 18 6.614 5.673 -1.842 1.00 0.00 O ATOM 785 CB ALA B 18 4.150 7.417 -0.470 1.00 0.00 C ATOM 0 H ALA B 18 2.412 6.142 -1.732 1.00 0.00 H new ATOM 0 HA ALA B 18 4.890 7.390 -2.475 1.00 0.00 H new ATOM 0 HB1 ALA B 18 5.085 7.774 -0.038 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.493 8.265 -0.664 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.665 6.735 0.228 1.00 0.00 H new ATOM 791 N ALA B 19 4.933 4.461 -0.969 1.00 0.00 N ATOM 792 CA ALA B 19 5.765 3.303 -0.665 1.00 0.00 C ATOM 793 C ALA B 19 6.394 2.718 -1.922 1.00 0.00 C ATOM 794 O ALA B 19 7.553 2.326 -1.908 1.00 0.00 O ATOM 795 CB ALA B 19 4.958 2.246 0.067 1.00 0.00 C ATOM 0 H ALA B 19 3.952 4.351 -0.710 1.00 0.00 H new ATOM 0 HA ALA B 19 6.574 3.639 -0.017 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.595 1.389 0.286 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.575 2.661 0.999 1.00 0.00 H new ATOM 0 HB3 ALA B 19 4.124 1.928 -0.558 1.00 0.00 H new ATOM 801 N LYS B 20 5.635 2.672 -3.010 1.00 0.00 N ATOM 802 CA LYS B 20 6.148 2.141 -4.270 1.00 0.00 C ATOM 803 C LYS B 20 7.357 2.944 -4.734 1.00 0.00 C ATOM 804 O LYS B 20 8.353 2.380 -5.191 1.00 0.00 O ATOM 805 CB LYS B 20 5.050 2.134 -5.331 1.00 0.00 C ATOM 806 CG LYS B 20 4.112 0.949 -5.186 1.00 0.00 C ATOM 807 CD LYS B 20 2.892 1.069 -6.080 1.00 0.00 C ATOM 808 CE LYS B 20 2.011 -0.162 -5.956 1.00 0.00 C ATOM 809 NZ LYS B 20 0.742 -0.038 -6.716 1.00 0.00 N ATOM 0 H LYS B 20 4.668 2.993 -3.047 1.00 0.00 H new ATOM 0 HA LYS B 20 6.470 1.112 -4.111 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.476 3.058 -5.262 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.505 2.114 -6.321 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.649 0.032 -5.428 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.792 0.866 -4.147 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.323 1.958 -5.809 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.206 1.195 -7.116 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.560 -1.034 -6.313 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.784 -0.337 -4.904 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 0.042 -0.705 -6.334 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 0.379 0.933 -6.629 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 0.915 -0.254 -7.718 1.00 0.00 H new ATOM 823 N GLN B 21 7.280 4.259 -4.574 1.00 0.00 N ATOM 824 CA GLN B 21 8.385 5.131 -4.940 1.00 0.00 C ATOM 825 C GLN B 21 9.522 4.938 -3.957 1.00 0.00 C ATOM 826 O GLN B 21 10.692 5.009 -4.323 1.00 0.00 O ATOM 827 CB GLN B 21 7.945 6.591 -4.950 1.00 0.00 C ATOM 828 CG GLN B 21 6.860 6.892 -5.963 1.00 0.00 C ATOM 829 CD GLN B 21 6.362 8.315 -5.857 1.00 0.00 C ATOM 830 OE1 GLN B 21 7.117 9.266 -6.064 1.00 0.00 O ATOM 831 NE2 GLN B 21 5.098 8.469 -5.514 1.00 0.00 N ATOM 0 H GLN B 21 6.466 4.742 -4.194 1.00 0.00 H new ATOM 0 HA GLN B 21 8.720 4.872 -5.944 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.587 6.860 -3.956 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.810 7.221 -5.159 1.00 0.00 H new ATOM 0 HG2 GLN B 21 7.244 6.717 -6.968 1.00 0.00 H new ATOM 0 HG3 GLN B 21 6.027 6.205 -5.816 1.00 0.00 H new ATOM 0 HE21 GLN B 21 4.510 7.651 -5.353 1.00 0.00 H new ATOM 0 HE22 GLN B 21 4.708 9.406 -5.410 1.00 0.00 H new ATOM 840 N LYS B 22 9.160 4.666 -2.710 1.00 0.00 N ATOM 841 CA LYS B 22 10.135 4.429 -1.662 1.00 0.00 C ATOM 842 C LYS B 22 10.934 3.174 -1.977 1.00 0.00 C ATOM 843 O LYS B 22 12.155 3.190 -1.922 1.00 0.00 O ATOM 844 CB LYS B 22 9.437 4.283 -0.307 1.00 0.00 C ATOM 845 CG LYS B 22 9.774 5.382 0.689 1.00 0.00 C ATOM 846 CD LYS B 22 11.246 5.354 1.073 1.00 0.00 C ATOM 847 CE LYS B 22 11.555 6.349 2.177 1.00 0.00 C ATOM 848 NZ LYS B 22 13.005 6.384 2.509 1.00 0.00 N ATOM 0 H LYS B 22 8.190 4.605 -2.402 1.00 0.00 H new ATOM 0 HA LYS B 22 10.813 5.281 -1.612 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.359 4.270 -0.466 1.00 0.00 H new ATOM 0 HB3 LYS B 22 9.707 3.320 0.126 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.528 6.353 0.259 1.00 0.00 H new ATOM 0 HG3 LYS B 22 9.161 5.265 1.583 1.00 0.00 H new ATOM 0 HD2 LYS B 22 11.518 4.351 1.400 1.00 0.00 H new ATOM 0 HD3 LYS B 22 11.855 5.580 0.198 1.00 0.00 H new ATOM 0 HE2 LYS B 22 11.230 7.343 1.870 1.00 0.00 H new ATOM 0 HE3 LYS B 22 10.985 6.089 3.069 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 13.252 7.320 2.888 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 13.216 5.655 3.221 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 13.562 6.201 1.650 1.00 0.00 H new ATOM 862 N VAL B 23 10.234 2.100 -2.323 1.00 0.00 N ATOM 863 CA VAL B 23 10.874 0.832 -2.665 1.00 0.00 C ATOM 864 C VAL B 23 11.886 1.028 -3.796 1.00 0.00 C ATOM 865 O VAL B 23 13.031 0.588 -3.704 1.00 0.00 O ATOM 866 CB VAL B 23 9.832 -0.231 -3.096 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.515 -1.540 -3.448 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.787 -0.455 -2.008 1.00 0.00 C ATOM 0 H VAL B 23 9.215 2.081 -2.375 1.00 0.00 H new ATOM 0 HA VAL B 23 11.387 0.478 -1.771 1.00 0.00 H new ATOM 0 HB VAL B 23 9.322 0.146 -3.982 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.765 -2.272 -3.748 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.212 -1.377 -4.270 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.059 -1.912 -2.579 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.071 -1.206 -2.341 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.278 -0.800 -1.098 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.265 0.480 -1.807 1.00 0.00 H new ATOM 878 N GLN B 24 11.455 1.699 -4.857 1.00 0.00 N ATOM 879 CA GLN B 24 12.318 1.956 -6.005 1.00 0.00 C ATOM 880 C GLN B 24 13.477 2.874 -5.634 1.00 0.00 C ATOM 881 O GLN B 24 14.598 2.696 -6.110 1.00 0.00 O ATOM 882 CB GLN B 24 11.508 2.571 -7.146 1.00 0.00 C ATOM 883 CG GLN B 24 10.438 1.645 -7.706 1.00 0.00 C ATOM 884 CD GLN B 24 11.024 0.427 -8.391 1.00 0.00 C ATOM 885 OE1 GLN B 24 11.644 -0.427 -7.755 1.00 0.00 O ATOM 886 NE2 GLN B 24 10.836 0.339 -9.697 1.00 0.00 N ATOM 0 H GLN B 24 10.511 2.076 -4.947 1.00 0.00 H new ATOM 0 HA GLN B 24 12.734 1.003 -6.331 1.00 0.00 H new ATOM 0 HB2 GLN B 24 11.034 3.486 -6.791 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.187 2.855 -7.950 1.00 0.00 H new ATOM 0 HG2 GLN B 24 9.782 1.322 -6.897 1.00 0.00 H new ATOM 0 HG3 GLN B 24 9.821 2.196 -8.416 1.00 0.00 H new ATOM 0 HE21 GLN B 24 10.317 1.067 -10.188 1.00 0.00 H new ATOM 0 HE22 GLN B 24 11.210 -0.457 -10.214 1.00 0.00 H new ATOM 895 N ALA B 25 13.206 3.846 -4.776 1.00 0.00 N ATOM 896 CA ALA B 25 14.232 4.783 -4.344 1.00 0.00 C ATOM 897 C ALA B 25 15.247 4.085 -3.452 1.00 0.00 C ATOM 898 O ALA B 25 16.455 4.253 -3.614 1.00 0.00 O ATOM 899 CB ALA B 25 13.608 5.962 -3.611 1.00 0.00 C ATOM 0 H ALA B 25 12.286 4.006 -4.366 1.00 0.00 H new ATOM 0 HA ALA B 25 14.746 5.160 -5.229 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.392 6.651 -3.296 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.916 6.479 -4.276 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.069 5.602 -2.735 1.00 0.00 H new ATOM 905 N LEU B 26 14.743 3.291 -2.519 1.00 0.00 N ATOM 906 CA LEU B 26 15.584 2.551 -1.595 1.00 0.00 C ATOM 907 C LEU B 26 16.449 1.546 -2.338 1.00 0.00 C ATOM 908 O LEU B 26 17.631 1.409 -2.047 1.00 0.00 O ATOM 909 CB LEU B 26 14.728 1.832 -0.557 1.00 0.00 C ATOM 910 CG LEU B 26 13.957 2.746 0.390 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.030 1.938 1.281 1.00 0.00 C ATOM 912 CD2 LEU B 26 14.925 3.566 1.224 1.00 0.00 C ATOM 0 H LEU B 26 13.743 3.143 -2.383 1.00 0.00 H new ATOM 0 HA LEU B 26 16.236 3.262 -1.087 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.017 1.190 -1.077 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.372 1.181 0.035 1.00 0.00 H new ATOM 0 HG LEU B 26 13.345 3.426 -0.202 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.490 2.610 1.948 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.318 1.390 0.664 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.616 1.233 1.871 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.365 4.216 1.897 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.559 2.898 1.808 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.547 4.174 0.567 1.00 0.00 H new ATOM 924 N ARG B 27 15.857 0.854 -3.310 1.00 0.00 N ATOM 925 CA ARG B 27 16.584 -0.128 -4.108 1.00 0.00 C ATOM 926 C ARG B 27 17.631 0.547 -4.981 1.00 0.00 C ATOM 927 O ARG B 27 18.636 -0.059 -5.347 1.00 0.00 O ATOM 928 CB ARG B 27 15.613 -0.929 -4.971 1.00 0.00 C ATOM 929 CG ARG B 27 15.063 -2.150 -4.263 1.00 0.00 C ATOM 930 CD ARG B 27 13.771 -2.639 -4.891 1.00 0.00 C ATOM 931 NE ARG B 27 13.412 -3.969 -4.403 1.00 0.00 N ATOM 932 CZ ARG B 27 14.034 -5.091 -4.771 1.00 0.00 C ATOM 933 NH1 ARG B 27 14.948 -5.076 -5.736 1.00 0.00 N ATOM 934 NH2 ARG B 27 13.722 -6.235 -4.184 1.00 0.00 N ATOM 0 H ARG B 27 14.874 0.957 -3.563 1.00 0.00 H new ATOM 0 HA ARG B 27 17.096 -0.808 -3.427 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.786 -0.286 -5.270 1.00 0.00 H new ATOM 0 HB3 ARG B 27 16.120 -1.242 -5.884 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.804 -2.949 -4.290 1.00 0.00 H new ATOM 0 HG3 ARG B 27 14.889 -1.912 -3.214 1.00 0.00 H new ATOM 0 HD2 ARG B 27 12.967 -1.938 -4.666 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.878 -2.664 -5.975 1.00 0.00 H new ATOM 0 HE ARG B 27 12.639 -4.044 -3.741 1.00 0.00 H new ATOM 0 HH11 ARG B 27 15.181 -4.200 -6.204 1.00 0.00 H new ATOM 0 HH12 ARG B 27 15.416 -5.940 -6.008 1.00 0.00 H new ATOM 0 HH21 ARG B 27 13.009 -6.256 -3.454 1.00 0.00 H new ATOM 0 HH22 ARG B 27 14.194 -7.096 -4.461 1.00 0.00 H new ATOM 948 N HIS B 28 17.395 1.809 -5.304 1.00 0.00 N ATOM 949 CA HIS B 28 18.325 2.568 -6.123 1.00 0.00 C ATOM 950 C HIS B 28 19.471 3.091 -5.258 1.00 0.00 C ATOM 951 O HIS B 28 20.633 3.067 -5.658 1.00 0.00 O ATOM 952 CB HIS B 28 17.607 3.740 -6.791 1.00 0.00 C ATOM 953 CG HIS B 28 18.366 4.338 -7.932 1.00 0.00 C ATOM 954 ND1 HIS B 28 18.620 3.672 -9.107 1.00 0.00 N ATOM 955 CD2 HIS B 28 18.926 5.566 -8.068 1.00 0.00 C ATOM 956 CE1 HIS B 28 19.314 4.490 -9.904 1.00 0.00 C ATOM 957 NE2 HIS B 28 19.526 5.657 -9.323 1.00 0.00 N ATOM 0 H HIS B 28 16.567 2.328 -5.011 1.00 0.00 H new ATOM 0 HA HIS B 28 18.727 1.913 -6.896 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.635 3.402 -7.150 1.00 0.00 H new ATOM 0 HB3 HIS B 28 17.420 4.513 -6.045 1.00 0.00 H new ATOM 0 HD2 HIS B 28 18.910 6.348 -7.323 1.00 0.00 H new ATOM 0 HE1 HIS B 28 19.657 4.230 -10.895 1.00 0.00 H new ATOM 0 HE2 HIS B 28 20.025 6.458 -9.711 1.00 0.00 H new ATOM 965 N LYS B 29 19.119 3.573 -4.074 1.00 0.00 N ATOM 966 CA LYS B 29 20.091 4.122 -3.138 1.00 0.00 C ATOM 967 C LYS B 29 20.899 3.014 -2.463 1.00 0.00 C ATOM 968 O LYS B 29 22.118 3.124 -2.309 1.00 0.00 O ATOM 969 CB LYS B 29 19.371 4.963 -2.080 1.00 0.00 C ATOM 970 CG LYS B 29 20.309 5.690 -1.135 1.00 0.00 C ATOM 971 CD LYS B 29 19.550 6.451 -0.060 1.00 0.00 C ATOM 972 CE LYS B 29 20.497 7.209 0.859 1.00 0.00 C ATOM 973 NZ LYS B 29 21.438 6.303 1.565 1.00 0.00 N ATOM 0 H LYS B 29 18.157 3.595 -3.736 1.00 0.00 H new ATOM 0 HA LYS B 29 20.784 4.751 -3.696 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.736 5.694 -2.580 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.715 4.315 -1.499 1.00 0.00 H new ATOM 0 HG2 LYS B 29 20.981 4.971 -0.666 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.930 6.384 -1.702 1.00 0.00 H new ATOM 0 HD2 LYS B 29 18.857 7.151 -0.528 1.00 0.00 H new ATOM 0 HD3 LYS B 29 18.951 5.754 0.527 1.00 0.00 H new ATOM 0 HE2 LYS B 29 21.063 7.935 0.276 1.00 0.00 H new ATOM 0 HE3 LYS B 29 19.918 7.771 1.592 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 21.934 6.831 2.312 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 20.908 5.516 1.991 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 22.132 5.927 0.888 1.00 0.00 H new