USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 505 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 Set 1.1: A 16 ASN : amide:sc= -0.568! K(o=-1.7!,f=-2.9) USER MOD Set 1.2: B 16 ASN : amide:sc= -1.09! C(o=-1.7!,f=-6.7!) USER MOD Set 2.1: B 3 GLN : amide:sc= -2.97 X(o=-3,f=-3.4!) USER MOD Set 2.2: B 7 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0189) USER MOD Single : A 4 GLN : amide:sc= -0.078 X(o=-0.078,f=-0.078) USER MOD Single : A 7 LYS NZ :NH3+ -137:sc= -0.455 (180deg=-2.35!) USER MOD Single : A 11 GLN : amide:sc= -0.363 X(o=-0.36,f=-0.36) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 21 GLN : amide:sc= -1.73! K(o=-1.7!,f=-0.056) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 GLN : amide:sc= -0.277 K(o=-0.28,f=-0.94) USER MOD Single : B 13 LYS NZ :NH3+ -168:sc= -0.0189 (180deg=-0.205) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 GLN : amide:sc= 0.193 X(o=0.19,f=-0.027) USER MOD Single : B 22 LYS NZ :NH3+ 162:sc= -0.0519 (180deg=-0.374) USER MOD Single : B 24 GLN : amide:sc= -0.177 X(o=-0.18,f=-0.18) USER MOD Single : B 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -19.525 -0.528 -5.811 1.00 0.00 C HETATM 2 O ACE A 0 -19.689 0.214 -4.839 1.00 0.00 O HETATM 3 CH3 ACE A 0 -18.913 0.001 -7.100 1.00 0.00 C HETATM 0 H1 ACE A 0 -17.999 -0.550 -7.322 1.00 0.00 H new HETATM 0 H2 ACE A 0 -19.621 -0.127 -7.918 1.00 0.00 H new HETATM 0 H3 ACE A 0 -18.680 1.059 -6.984 1.00 0.00 H new ATOM 7 N GLU A 1 -19.868 -1.812 -5.813 1.00 0.00 N ATOM 8 CA GLU A 1 -20.468 -2.452 -4.649 1.00 0.00 C ATOM 9 C GLU A 1 -19.436 -2.602 -3.529 1.00 0.00 C ATOM 10 O GLU A 1 -18.232 -2.490 -3.770 1.00 0.00 O ATOM 11 CB GLU A 1 -21.032 -3.824 -5.041 1.00 0.00 C ATOM 12 CG GLU A 1 -21.855 -4.483 -3.947 1.00 0.00 C ATOM 13 CD GLU A 1 -23.049 -3.644 -3.551 1.00 0.00 C ATOM 14 OE1 GLU A 1 -24.038 -3.616 -4.312 1.00 0.00 O ATOM 15 OE2 GLU A 1 -22.987 -2.983 -2.494 1.00 0.00 O ATOM 0 H GLU A 1 -19.740 -2.432 -6.613 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.282 -1.825 -4.284 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.651 -3.711 -5.931 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -20.206 -4.483 -5.309 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -22.196 -5.460 -4.289 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -21.226 -4.653 -3.073 1.00 0.00 H new ATOM 22 N VAL A 2 -19.912 -2.863 -2.311 1.00 0.00 N ATOM 23 CA VAL A 2 -19.036 -3.037 -1.156 1.00 0.00 C ATOM 24 C VAL A 2 -17.998 -4.126 -1.428 1.00 0.00 C ATOM 25 O VAL A 2 -16.813 -3.941 -1.163 1.00 0.00 O ATOM 26 CB VAL A 2 -19.835 -3.396 0.114 1.00 0.00 C ATOM 27 CG1 VAL A 2 -18.963 -3.277 1.353 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.071 -2.521 0.240 1.00 0.00 C ATOM 0 H VAL A 2 -20.905 -2.959 -2.100 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.531 -2.086 -0.988 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.160 -4.433 0.026 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -19.548 -3.535 2.236 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.115 -3.957 1.268 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.599 -2.254 1.445 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.618 -2.792 1.143 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.772 -1.475 0.298 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.711 -2.668 -0.630 1.00 0.00 H new ATOM 38 N ALA A 3 -18.452 -5.254 -1.978 1.00 0.00 N ATOM 39 CA ALA A 3 -17.563 -6.365 -2.309 1.00 0.00 C ATOM 40 C ALA A 3 -16.460 -5.904 -3.252 1.00 0.00 C ATOM 41 O ALA A 3 -15.291 -6.236 -3.065 1.00 0.00 O ATOM 42 CB ALA A 3 -18.340 -7.515 -2.935 1.00 0.00 C ATOM 0 H ALA A 3 -19.433 -5.421 -2.203 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.109 -6.719 -1.384 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.656 -8.330 -3.172 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.095 -7.868 -2.233 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.826 -7.171 -3.848 1.00 0.00 H new ATOM 48 N GLN A 4 -16.842 -5.114 -4.250 1.00 0.00 N ATOM 49 CA GLN A 4 -15.892 -4.574 -5.217 1.00 0.00 C ATOM 50 C GLN A 4 -14.818 -3.773 -4.504 1.00 0.00 C ATOM 51 O GLN A 4 -13.624 -3.933 -4.762 1.00 0.00 O ATOM 52 CB GLN A 4 -16.606 -3.660 -6.205 1.00 0.00 C ATOM 53 CG GLN A 4 -17.652 -4.363 -7.048 1.00 0.00 C ATOM 54 CD GLN A 4 -17.050 -5.430 -7.936 1.00 0.00 C ATOM 55 OE1 GLN A 4 -16.158 -5.151 -8.740 1.00 0.00 O ATOM 56 NE2 GLN A 4 -17.534 -6.651 -7.804 1.00 0.00 N ATOM 0 H GLN A 4 -17.809 -4.832 -4.411 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.438 -5.409 -5.750 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -17.082 -2.848 -5.655 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.866 -3.207 -6.865 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.398 -4.815 -6.395 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -18.171 -3.630 -7.665 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -18.273 -6.836 -7.125 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -17.169 -7.409 -8.381 1.00 0.00 H new ATOM 65 N LEU A 5 -15.265 -2.916 -3.603 1.00 0.00 N ATOM 66 CA LEU A 5 -14.376 -2.076 -2.827 1.00 0.00 C ATOM 67 C LEU A 5 -13.502 -2.927 -1.917 1.00 0.00 C ATOM 68 O LEU A 5 -12.315 -2.659 -1.773 1.00 0.00 O ATOM 69 CB LEU A 5 -15.200 -1.073 -2.028 1.00 0.00 C ATOM 70 CG LEU A 5 -15.890 -0.001 -2.870 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.815 0.840 -2.006 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.858 0.872 -3.566 1.00 0.00 C ATOM 0 H LEU A 5 -16.254 -2.784 -3.390 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.714 -1.527 -3.496 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.958 -1.615 -1.462 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.549 -0.584 -1.303 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.492 -0.493 -3.634 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.298 1.599 -2.622 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.574 0.200 -1.556 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.237 1.325 -1.220 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.366 1.631 -4.162 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.229 1.357 -2.820 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.238 0.255 -4.216 1.00 0.00 H new ATOM 84 N GLU A 6 -14.084 -3.969 -1.333 1.00 0.00 N ATOM 85 CA GLU A 6 -13.343 -4.882 -0.469 1.00 0.00 C ATOM 86 C GLU A 6 -12.225 -5.545 -1.260 1.00 0.00 C ATOM 87 O GLU A 6 -11.107 -5.699 -0.768 1.00 0.00 O ATOM 88 CB GLU A 6 -14.274 -5.952 0.107 1.00 0.00 C ATOM 89 CG GLU A 6 -15.164 -5.461 1.237 1.00 0.00 C ATOM 90 CD GLU A 6 -14.421 -5.309 2.552 1.00 0.00 C ATOM 91 OE1 GLU A 6 -13.194 -5.560 2.588 1.00 0.00 O ATOM 92 OE2 GLU A 6 -15.064 -4.960 3.562 1.00 0.00 O ATOM 0 H GLU A 6 -15.071 -4.203 -1.443 1.00 0.00 H new ATOM 0 HA GLU A 6 -12.916 -4.311 0.356 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -14.904 -6.339 -0.694 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.671 -6.785 0.470 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.599 -4.501 0.959 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -15.990 -6.159 1.371 1.00 0.00 H new ATOM 99 N LYS A 7 -12.536 -5.922 -2.496 1.00 0.00 N ATOM 100 CA LYS A 7 -11.566 -6.553 -3.379 1.00 0.00 C ATOM 101 C LYS A 7 -10.485 -5.552 -3.769 1.00 0.00 C ATOM 102 O LYS A 7 -9.318 -5.907 -3.915 1.00 0.00 O ATOM 103 CB LYS A 7 -12.263 -7.095 -4.631 1.00 0.00 C ATOM 104 CG LYS A 7 -13.279 -8.189 -4.332 1.00 0.00 C ATOM 105 CD LYS A 7 -14.202 -8.466 -5.512 1.00 0.00 C ATOM 106 CE LYS A 7 -13.511 -9.241 -6.627 1.00 0.00 C ATOM 107 NZ LYS A 7 -12.596 -8.390 -7.439 1.00 0.00 N ATOM 0 H LYS A 7 -13.460 -5.799 -2.910 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.100 -7.386 -2.852 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.765 -6.274 -5.143 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.511 -7.486 -5.316 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -12.753 -9.105 -4.063 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.876 -7.899 -3.468 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -15.069 -9.029 -5.166 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.573 -7.521 -5.908 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -12.944 -10.065 -6.194 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -14.265 -9.681 -7.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.719 -8.612 -8.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -12.818 -7.387 -7.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.611 -8.576 -7.161 1.00 0.00 H new ATOM 121 N GLU A 8 -10.892 -4.298 -3.915 1.00 0.00 N ATOM 122 CA GLU A 8 -9.982 -3.218 -4.269 1.00 0.00 C ATOM 123 C GLU A 8 -9.077 -2.888 -3.085 1.00 0.00 C ATOM 124 O GLU A 8 -7.862 -2.754 -3.236 1.00 0.00 O ATOM 125 CB GLU A 8 -10.797 -1.988 -4.684 1.00 0.00 C ATOM 126 CG GLU A 8 -9.971 -0.744 -4.959 1.00 0.00 C ATOM 127 CD GLU A 8 -9.374 -0.716 -6.351 1.00 0.00 C ATOM 128 OE1 GLU A 8 -8.660 -1.668 -6.718 1.00 0.00 O ATOM 129 OE2 GLU A 8 -9.614 0.271 -7.083 1.00 0.00 O ATOM 0 H GLU A 8 -11.860 -4.002 -3.792 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.353 -3.527 -5.104 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.369 -2.233 -5.579 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.517 -1.763 -3.897 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.598 0.137 -4.822 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.167 -0.680 -4.225 1.00 0.00 H new ATOM 136 N VAL A 9 -9.677 -2.780 -1.903 1.00 0.00 N ATOM 137 CA VAL A 9 -8.931 -2.489 -0.689 1.00 0.00 C ATOM 138 C VAL A 9 -7.944 -3.615 -0.421 1.00 0.00 C ATOM 139 O VAL A 9 -6.787 -3.377 -0.083 1.00 0.00 O ATOM 140 CB VAL A 9 -9.863 -2.298 0.535 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.062 -2.216 1.827 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.708 -1.044 0.375 1.00 0.00 C ATOM 0 H VAL A 9 -10.681 -2.891 -1.763 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.397 -1.551 -0.839 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.520 -3.166 0.588 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.742 -2.082 2.669 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.494 -3.137 1.962 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.376 -1.371 1.777 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.355 -0.928 1.244 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.056 -0.175 0.289 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.319 -1.129 -0.523 1.00 0.00 H new ATOM 152 N ALA A 10 -8.404 -4.845 -0.611 1.00 0.00 N ATOM 153 CA ALA A 10 -7.560 -6.010 -0.418 1.00 0.00 C ATOM 154 C ALA A 10 -6.473 -6.064 -1.488 1.00 0.00 C ATOM 155 O ALA A 10 -5.388 -6.596 -1.259 1.00 0.00 O ATOM 156 CB ALA A 10 -8.391 -7.284 -0.439 1.00 0.00 C ATOM 0 H ALA A 10 -9.359 -5.059 -0.899 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.082 -5.929 0.558 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.740 -8.146 -0.293 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.131 -7.249 0.360 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.898 -7.372 -1.400 1.00 0.00 H new ATOM 162 N GLN A 11 -6.766 -5.496 -2.656 1.00 0.00 N ATOM 163 CA GLN A 11 -5.811 -5.469 -3.752 1.00 0.00 C ATOM 164 C GLN A 11 -4.692 -4.500 -3.424 1.00 0.00 C ATOM 165 O GLN A 11 -3.509 -4.820 -3.555 1.00 0.00 O ATOM 166 CB GLN A 11 -6.488 -5.040 -5.054 1.00 0.00 C ATOM 167 CG GLN A 11 -5.701 -5.431 -6.296 1.00 0.00 C ATOM 168 CD GLN A 11 -5.409 -6.922 -6.354 1.00 0.00 C ATOM 169 OE1 GLN A 11 -6.324 -7.741 -6.426 1.00 0.00 O ATOM 170 NE2 GLN A 11 -4.134 -7.284 -6.309 1.00 0.00 N ATOM 0 H GLN A 11 -7.659 -5.049 -2.864 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.408 -6.473 -3.884 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.480 -5.488 -5.105 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.626 -3.959 -5.045 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.261 -5.139 -7.184 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.761 -4.879 -6.316 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.404 -6.574 -6.250 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.883 -8.272 -6.334 1.00 0.00 H new ATOM 179 N ALA A 12 -5.079 -3.311 -2.989 1.00 0.00 N ATOM 180 CA ALA A 12 -4.123 -2.288 -2.631 1.00 0.00 C ATOM 181 C ALA A 12 -3.347 -2.697 -1.394 1.00 0.00 C ATOM 182 O ALA A 12 -2.136 -2.537 -1.348 1.00 0.00 O ATOM 183 CB ALA A 12 -4.805 -0.948 -2.427 1.00 0.00 C ATOM 0 H ALA A 12 -6.054 -3.035 -2.877 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.419 -2.177 -3.456 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.061 -0.198 -2.159 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.304 -0.650 -3.349 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.540 -1.032 -1.627 1.00 0.00 H new ATOM 189 N GLU A 13 -4.049 -3.242 -0.400 1.00 0.00 N ATOM 190 CA GLU A 13 -3.406 -3.688 0.835 1.00 0.00 C ATOM 191 C GLU A 13 -2.391 -4.788 0.558 1.00 0.00 C ATOM 192 O GLU A 13 -1.340 -4.831 1.192 1.00 0.00 O ATOM 193 CB GLU A 13 -4.439 -4.173 1.853 1.00 0.00 C ATOM 194 CG GLU A 13 -4.904 -3.089 2.818 1.00 0.00 C ATOM 195 CD GLU A 13 -3.821 -2.667 3.800 1.00 0.00 C ATOM 196 OE1 GLU A 13 -2.735 -2.238 3.359 1.00 0.00 O ATOM 197 OE2 GLU A 13 -4.055 -2.756 5.024 1.00 0.00 O ATOM 0 H GLU A 13 -5.059 -3.385 -0.426 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.882 -2.830 1.257 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.304 -4.568 1.320 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.013 -4.998 2.425 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.231 -2.219 2.249 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.770 -3.450 3.373 1.00 0.00 H new ATOM 204 N ALA A 14 -2.695 -5.664 -0.397 1.00 0.00 N ATOM 205 CA ALA A 14 -1.776 -6.737 -0.755 1.00 0.00 C ATOM 206 C ALA A 14 -0.495 -6.128 -1.299 1.00 0.00 C ATOM 207 O ALA A 14 0.599 -6.404 -0.805 1.00 0.00 O ATOM 208 CB ALA A 14 -2.404 -7.677 -1.776 1.00 0.00 C ATOM 0 H ALA A 14 -3.563 -5.651 -0.932 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.550 -7.327 0.133 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.697 -8.468 -2.025 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.309 -8.118 -1.357 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.657 -7.119 -2.677 1.00 0.00 H new ATOM 214 N GLU A 15 -0.659 -5.268 -2.299 1.00 0.00 N ATOM 215 CA GLU A 15 0.438 -4.564 -2.914 1.00 0.00 C ATOM 216 C GLU A 15 1.191 -3.751 -1.869 1.00 0.00 C ATOM 217 O GLU A 15 2.405 -3.860 -1.740 1.00 0.00 O ATOM 218 CB GLU A 15 -0.132 -3.635 -3.980 1.00 0.00 C ATOM 219 CG GLU A 15 0.820 -3.363 -5.112 1.00 0.00 C ATOM 220 CD GLU A 15 0.229 -2.442 -6.162 1.00 0.00 C ATOM 221 OE1 GLU A 15 -0.270 -1.352 -5.798 1.00 0.00 O ATOM 222 OE2 GLU A 15 0.256 -2.800 -7.355 1.00 0.00 O ATOM 0 H GLU A 15 -1.569 -5.045 -2.702 1.00 0.00 H new ATOM 0 HA GLU A 15 1.133 -5.274 -3.363 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.045 -4.074 -4.382 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.410 -2.689 -3.515 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.732 -2.918 -4.716 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.103 -4.306 -5.579 1.00 0.00 H new ATOM 229 N ASN A 16 0.440 -2.950 -1.124 1.00 0.00 N ATOM 230 CA ASN A 16 0.976 -2.093 -0.067 1.00 0.00 C ATOM 231 C ASN A 16 1.817 -2.896 0.914 1.00 0.00 C ATOM 232 O ASN A 16 2.931 -2.501 1.263 1.00 0.00 O ATOM 233 CB ASN A 16 -0.191 -1.429 0.670 1.00 0.00 C ATOM 234 CG ASN A 16 0.218 -0.300 1.596 1.00 0.00 C ATOM 235 OD1 ASN A 16 0.972 -0.491 2.549 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.304 0.885 1.331 1.00 0.00 N ATOM 0 H ASN A 16 -0.571 -2.874 -1.236 1.00 0.00 H new ATOM 0 HA ASN A 16 1.617 -1.335 -0.516 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.897 -1.043 -0.065 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.717 -2.187 1.250 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.086 1.683 1.927 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.925 1.001 0.530 1.00 0.00 H new ATOM 243 N TYR A 17 1.274 -4.031 1.339 1.00 0.00 N ATOM 244 CA TYR A 17 1.960 -4.917 2.270 1.00 0.00 C ATOM 245 C TYR A 17 3.295 -5.352 1.685 1.00 0.00 C ATOM 246 O TYR A 17 4.297 -5.408 2.389 1.00 0.00 O ATOM 247 CB TYR A 17 1.085 -6.144 2.578 1.00 0.00 C ATOM 248 CG TYR A 17 1.614 -7.033 3.687 1.00 0.00 C ATOM 249 CD1 TYR A 17 2.713 -7.862 3.486 1.00 0.00 C ATOM 250 CD2 TYR A 17 1.010 -7.036 4.938 1.00 0.00 C ATOM 251 CE1 TYR A 17 3.195 -8.665 4.499 1.00 0.00 C ATOM 252 CE2 TYR A 17 1.487 -7.836 5.956 1.00 0.00 C ATOM 253 CZ TYR A 17 2.578 -8.650 5.731 1.00 0.00 C ATOM 254 OH TYR A 17 3.055 -9.449 6.742 1.00 0.00 O ATOM 0 H TYR A 17 0.353 -4.361 1.050 1.00 0.00 H new ATOM 0 HA TYR A 17 2.143 -4.380 3.200 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.086 -5.803 2.849 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.984 -6.739 1.670 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.197 -7.877 2.521 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.154 -6.402 5.117 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.051 -9.301 4.327 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.009 -7.825 6.924 1.00 0.00 H new ATOM 0 HH TYR A 17 2.510 -9.320 7.546 1.00 0.00 H new ATOM 264 N GLN A 18 3.301 -5.649 0.393 1.00 0.00 N ATOM 265 CA GLN A 18 4.516 -6.074 -0.288 1.00 0.00 C ATOM 266 C GLN A 18 5.479 -4.905 -0.477 1.00 0.00 C ATOM 267 O GLN A 18 6.692 -5.073 -0.373 1.00 0.00 O ATOM 268 CB GLN A 18 4.175 -6.716 -1.635 1.00 0.00 C ATOM 269 CG GLN A 18 3.454 -8.046 -1.498 1.00 0.00 C ATOM 270 CD GLN A 18 3.021 -8.622 -2.830 1.00 0.00 C ATOM 271 OE1 GLN A 18 2.208 -8.029 -3.540 1.00 0.00 O ATOM 272 NE2 GLN A 18 3.554 -9.784 -3.178 1.00 0.00 N ATOM 0 H GLN A 18 2.476 -5.603 -0.206 1.00 0.00 H new ATOM 0 HA GLN A 18 5.012 -6.817 0.336 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.553 -6.030 -2.210 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.094 -6.865 -2.202 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.109 -8.758 -0.996 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.578 -7.915 -0.863 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.224 -10.243 -2.561 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.294 -10.220 -4.063 1.00 0.00 H new ATOM 281 N LEU A 19 4.937 -3.723 -0.751 1.00 0.00 N ATOM 282 CA LEU A 19 5.761 -2.534 -0.953 1.00 0.00 C ATOM 283 C LEU A 19 6.449 -2.129 0.339 1.00 0.00 C ATOM 284 O LEU A 19 7.664 -1.988 0.376 1.00 0.00 O ATOM 285 CB LEU A 19 4.928 -1.348 -1.450 1.00 0.00 C ATOM 286 CG LEU A 19 3.960 -1.626 -2.602 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.291 -0.342 -3.048 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.667 -2.284 -3.771 1.00 0.00 C ATOM 0 H LEU A 19 3.934 -3.562 -0.838 1.00 0.00 H new ATOM 0 HA LEU A 19 6.504 -2.791 -1.707 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.354 -0.959 -0.609 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.612 -0.559 -1.762 1.00 0.00 H new ATOM 0 HG LEU A 19 3.198 -2.316 -2.240 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.605 -0.555 -3.868 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.737 0.088 -2.214 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.049 0.366 -3.384 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.951 -2.468 -4.572 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.458 -1.628 -4.134 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.101 -3.230 -3.448 1.00 0.00 H new ATOM 300 N GLU A 20 5.671 -1.931 1.396 1.00 0.00 N ATOM 301 CA GLU A 20 6.232 -1.521 2.676 1.00 0.00 C ATOM 302 C GLU A 20 7.107 -2.612 3.275 1.00 0.00 C ATOM 303 O GLU A 20 8.065 -2.318 3.984 1.00 0.00 O ATOM 304 CB GLU A 20 5.131 -1.093 3.636 1.00 0.00 C ATOM 305 CG GLU A 20 4.413 0.154 3.154 1.00 0.00 C ATOM 306 CD GLU A 20 3.769 0.942 4.267 1.00 0.00 C ATOM 307 OE1 GLU A 20 3.553 0.389 5.363 1.00 0.00 O ATOM 308 OE2 GLU A 20 3.470 2.131 4.048 1.00 0.00 O ATOM 0 H GLU A 20 4.658 -2.047 1.393 1.00 0.00 H new ATOM 0 HA GLU A 20 6.874 -0.658 2.501 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.412 -1.905 3.749 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.560 -0.907 4.621 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.123 0.793 2.630 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.648 -0.132 2.432 1.00 0.00 H new ATOM 315 N GLN A 21 6.818 -3.866 2.945 1.00 0.00 N ATOM 316 CA GLN A 21 7.636 -4.971 3.419 1.00 0.00 C ATOM 317 C GLN A 21 8.992 -4.869 2.737 1.00 0.00 C ATOM 318 O GLN A 21 10.036 -5.115 3.339 1.00 0.00 O ATOM 319 CB GLN A 21 6.978 -6.312 3.084 1.00 0.00 C ATOM 320 CG GLN A 21 7.683 -7.516 3.682 1.00 0.00 C ATOM 321 CD GLN A 21 7.390 -7.710 5.161 1.00 0.00 C ATOM 322 OE1 GLN A 21 7.958 -8.593 5.804 1.00 0.00 O ATOM 323 NE2 GLN A 21 6.497 -6.900 5.711 1.00 0.00 N ATOM 0 H GLN A 21 6.031 -4.139 2.357 1.00 0.00 H new ATOM 0 HA GLN A 21 7.746 -4.917 4.502 1.00 0.00 H new ATOM 0 HB2 GLN A 21 5.947 -6.296 3.437 1.00 0.00 H new ATOM 0 HB3 GLN A 21 6.943 -6.426 2.001 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.382 -8.412 3.138 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.758 -7.405 3.543 1.00 0.00 H new ATOM 0 HE21 GLN A 21 6.046 -6.179 5.147 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.260 -6.997 6.698 1.00 0.00 H new ATOM 332 N GLU A 22 8.946 -4.467 1.471 1.00 0.00 N ATOM 333 CA GLU A 22 10.135 -4.283 0.662 1.00 0.00 C ATOM 334 C GLU A 22 10.882 -3.033 1.117 1.00 0.00 C ATOM 335 O GLU A 22 12.100 -3.054 1.278 1.00 0.00 O ATOM 336 CB GLU A 22 9.740 -4.192 -0.815 1.00 0.00 C ATOM 337 CG GLU A 22 10.913 -4.047 -1.761 1.00 0.00 C ATOM 338 CD GLU A 22 10.636 -4.653 -3.121 1.00 0.00 C ATOM 339 OE1 GLU A 22 9.657 -4.243 -3.780 1.00 0.00 O ATOM 340 OE2 GLU A 22 11.393 -5.558 -3.533 1.00 0.00 O ATOM 0 H GLU A 22 8.076 -4.260 0.980 1.00 0.00 H new ATOM 0 HA GLU A 22 10.802 -5.136 0.785 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.177 -5.086 -1.085 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.071 -3.342 -0.949 1.00 0.00 H new ATOM 0 HG2 GLU A 22 11.153 -2.990 -1.879 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.790 -4.526 -1.325 1.00 0.00 H new ATOM 347 N VAL A 23 10.135 -1.956 1.353 1.00 0.00 N ATOM 348 CA VAL A 23 10.715 -0.703 1.824 1.00 0.00 C ATOM 349 C VAL A 23 11.438 -0.930 3.142 1.00 0.00 C ATOM 350 O VAL A 23 12.595 -0.539 3.300 1.00 0.00 O ATOM 351 CB VAL A 23 9.644 0.396 2.025 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.227 1.610 2.733 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.036 0.804 0.692 1.00 0.00 C ATOM 0 H VAL A 23 9.123 -1.928 1.225 1.00 0.00 H new ATOM 0 HA VAL A 23 11.413 -0.364 1.058 1.00 0.00 H new ATOM 0 HB VAL A 23 8.857 -0.019 2.655 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.451 2.365 2.860 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.608 1.313 3.710 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.041 2.023 2.137 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.286 1.577 0.856 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.818 1.190 0.038 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.568 -0.063 0.225 1.00 0.00 H new ATOM 363 N ALA A 24 10.748 -1.575 4.079 1.00 0.00 N ATOM 364 CA ALA A 24 11.321 -1.864 5.381 1.00 0.00 C ATOM 365 C ALA A 24 12.564 -2.722 5.232 1.00 0.00 C ATOM 366 O ALA A 24 13.556 -2.511 5.922 1.00 0.00 O ATOM 367 CB ALA A 24 10.311 -2.563 6.276 1.00 0.00 C ATOM 0 H ALA A 24 9.791 -1.906 3.956 1.00 0.00 H new ATOM 0 HA ALA A 24 11.596 -0.918 5.846 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.765 -2.769 7.245 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.440 -1.922 6.412 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.003 -3.501 5.814 1.00 0.00 H new ATOM 373 N GLN A 25 12.496 -3.678 4.313 1.00 0.00 N ATOM 374 CA GLN A 25 13.611 -4.573 4.043 1.00 0.00 C ATOM 375 C GLN A 25 14.802 -3.782 3.514 1.00 0.00 C ATOM 376 O GLN A 25 15.924 -3.938 3.991 1.00 0.00 O ATOM 377 CB GLN A 25 13.190 -5.641 3.030 1.00 0.00 C ATOM 378 CG GLN A 25 14.283 -6.636 2.686 1.00 0.00 C ATOM 379 CD GLN A 25 13.841 -7.640 1.640 1.00 0.00 C ATOM 380 OE1 GLN A 25 13.491 -7.276 0.518 1.00 0.00 O ATOM 381 NE2 GLN A 25 13.844 -8.912 2.001 1.00 0.00 N ATOM 0 H GLN A 25 11.672 -3.853 3.738 1.00 0.00 H new ATOM 0 HA GLN A 25 13.904 -5.065 4.971 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.332 -6.184 3.426 1.00 0.00 H new ATOM 0 HB3 GLN A 25 12.861 -5.149 2.115 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.159 -6.098 2.323 1.00 0.00 H new ATOM 0 HG3 GLN A 25 14.586 -7.166 3.589 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.141 -9.175 2.941 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.549 -9.630 1.340 1.00 0.00 H new ATOM 390 N LEU A 26 14.545 -2.925 2.529 1.00 0.00 N ATOM 391 CA LEU A 26 15.593 -2.104 1.941 1.00 0.00 C ATOM 392 C LEU A 26 16.187 -1.166 2.987 1.00 0.00 C ATOM 393 O LEU A 26 17.387 -1.184 3.217 1.00 0.00 O ATOM 394 CB LEU A 26 15.058 -1.301 0.746 1.00 0.00 C ATOM 395 CG LEU A 26 14.436 -2.127 -0.388 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.998 -1.222 -1.534 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.415 -3.175 -0.889 1.00 0.00 C ATOM 0 H LEU A 26 13.620 -2.783 2.123 1.00 0.00 H new ATOM 0 HA LEU A 26 16.379 -2.768 1.580 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.309 -0.598 1.111 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.876 -0.710 0.334 1.00 0.00 H new ATOM 0 HG LEU A 26 13.557 -2.637 0.007 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.560 -1.827 -2.328 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.259 -0.508 -1.171 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.862 -0.684 -1.923 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.954 -3.749 -1.693 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.313 -2.684 -1.263 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.681 -3.845 -0.071 1.00 0.00 H new ATOM 409 N GLU A 27 15.338 -0.364 3.626 1.00 0.00 N ATOM 410 CA GLU A 27 15.782 0.576 4.660 1.00 0.00 C ATOM 411 C GLU A 27 16.589 -0.123 5.750 1.00 0.00 C ATOM 412 O GLU A 27 17.650 0.349 6.143 1.00 0.00 O ATOM 413 CB GLU A 27 14.572 1.255 5.313 1.00 0.00 C ATOM 414 CG GLU A 27 13.990 2.425 4.533 1.00 0.00 C ATOM 415 CD GLU A 27 14.807 3.693 4.701 1.00 0.00 C ATOM 416 OE1 GLU A 27 15.027 4.110 5.858 1.00 0.00 O ATOM 417 OE2 GLU A 27 15.218 4.292 3.690 1.00 0.00 O ATOM 0 H GLU A 27 14.334 -0.344 3.447 1.00 0.00 H new ATOM 0 HA GLU A 27 16.416 1.315 4.170 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.790 0.509 5.457 1.00 0.00 H new ATOM 0 HB3 GLU A 27 14.863 1.607 6.303 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.940 2.165 3.476 1.00 0.00 H new ATOM 0 HG3 GLU A 27 12.968 2.607 4.865 1.00 0.00 H new ATOM 424 N HIS A 28 16.061 -1.237 6.242 1.00 0.00 N ATOM 425 CA HIS A 28 16.706 -2.002 7.305 1.00 0.00 C ATOM 426 C HIS A 28 18.089 -2.497 6.882 1.00 0.00 C ATOM 427 O HIS A 28 19.074 -2.287 7.593 1.00 0.00 O ATOM 428 CB HIS A 28 15.806 -3.175 7.708 1.00 0.00 C ATOM 429 CG HIS A 28 16.336 -4.009 8.831 1.00 0.00 C ATOM 430 ND1 HIS A 28 16.720 -3.505 10.053 1.00 0.00 N ATOM 431 CD2 HIS A 28 16.524 -5.347 8.900 1.00 0.00 C ATOM 432 CE1 HIS A 28 17.129 -4.532 10.811 1.00 0.00 C ATOM 433 NE2 HIS A 28 17.028 -5.674 10.156 1.00 0.00 N ATOM 0 H HIS A 28 15.179 -1.635 5.919 1.00 0.00 H new ATOM 0 HA HIS A 28 16.850 -1.347 8.164 1.00 0.00 H new ATOM 0 HB2 HIS A 28 14.829 -2.785 7.992 1.00 0.00 H new ATOM 0 HB3 HIS A 28 15.654 -3.814 6.838 1.00 0.00 H new ATOM 0 HD2 HIS A 28 16.316 -6.050 8.107 1.00 0.00 H new ATOM 0 HE1 HIS A 28 17.493 -4.438 11.823 1.00 0.00 H new ATOM 0 HE2 HIS A 28 17.269 -6.604 10.499 1.00 0.00 H new ATOM 441 N GLU A 29 18.168 -3.147 5.726 1.00 0.00 N ATOM 442 CA GLU A 29 19.443 -3.659 5.231 1.00 0.00 C ATOM 443 C GLU A 29 20.376 -2.510 4.854 1.00 0.00 C ATOM 444 O GLU A 29 21.596 -2.650 4.881 1.00 0.00 O ATOM 445 CB GLU A 29 19.229 -4.566 4.017 1.00 0.00 C ATOM 446 CG GLU A 29 18.355 -5.782 4.294 1.00 0.00 C ATOM 447 CD GLU A 29 18.922 -6.680 5.373 1.00 0.00 C ATOM 448 OE1 GLU A 29 20.070 -7.141 5.221 1.00 0.00 O ATOM 449 OE2 GLU A 29 18.219 -6.936 6.372 1.00 0.00 O ATOM 0 H GLU A 29 17.371 -3.332 5.117 1.00 0.00 H new ATOM 0 HA GLU A 29 19.901 -4.241 6.031 1.00 0.00 H new ATOM 0 HB2 GLU A 29 18.776 -3.982 3.216 1.00 0.00 H new ATOM 0 HB3 GLU A 29 20.200 -4.905 3.655 1.00 0.00 H new ATOM 0 HG2 GLU A 29 17.361 -5.449 4.591 1.00 0.00 H new ATOM 0 HG3 GLU A 29 18.238 -6.356 3.375 1.00 0.00 H new ATOM 456 N CYS A 30 19.784 -1.385 4.497 1.00 0.00 N ATOM 457 CA CYS A 30 20.531 -0.198 4.098 1.00 0.00 C ATOM 458 C CYS A 30 20.738 0.760 5.274 1.00 0.00 C ATOM 459 O CYS A 30 21.043 1.936 5.079 1.00 0.00 O ATOM 460 CB CYS A 30 19.787 0.501 2.957 1.00 0.00 C ATOM 461 SG CYS A 30 19.788 -0.454 1.400 1.00 0.00 S ATOM 0 H CYS A 30 18.771 -1.265 4.474 1.00 0.00 H new ATOM 0 HA CYS A 30 21.520 -0.505 3.758 1.00 0.00 H new ATOM 0 HB2 CYS A 30 18.757 0.683 3.262 1.00 0.00 H new ATOM 0 HB3 CYS A 30 20.243 1.475 2.778 1.00 0.00 H new ATOM 466 N GLY A 31 20.577 0.253 6.493 1.00 0.00 N ATOM 467 CA GLY A 31 20.754 1.082 7.672 1.00 0.00 C ATOM 468 C GLY A 31 19.448 1.341 8.398 1.00 0.00 C ATOM 469 O GLY A 31 18.916 2.452 8.362 1.00 0.00 O ATOM 0 H GLY A 31 20.327 -0.717 6.685 1.00 0.00 H new ATOM 0 HA2 GLY A 31 21.455 0.597 8.352 1.00 0.00 H new ATOM 0 HA3 GLY A 31 21.199 2.033 7.380 1.00 0.00 H new HETATM 473 N NH2 A 32 18.917 0.313 9.044 1.00 0.00 N TER 476 NH2 A 32 HETATM 477 C ACE B 0 -18.161 -0.105 5.161 1.00 0.00 C HETATM 478 O ACE B 0 -18.583 -0.869 4.289 1.00 0.00 O HETATM 479 CH3 ACE B 0 -17.188 -0.596 6.228 1.00 0.00 C HETATM 0 H1 ACE B 0 -16.262 -0.024 6.167 1.00 0.00 H new HETATM 0 H2 ACE B 0 -17.632 -0.463 7.214 1.00 0.00 H new HETATM 0 H3 ACE B 0 -16.973 -1.652 6.066 1.00 0.00 H new ATOM 483 N GLU B 1 -18.521 1.168 5.241 1.00 0.00 N ATOM 484 CA GLU B 1 -19.447 1.763 4.290 1.00 0.00 C ATOM 485 C GLU B 1 -18.790 1.904 2.919 1.00 0.00 C ATOM 486 O GLU B 1 -17.567 1.948 2.818 1.00 0.00 O ATOM 487 CB GLU B 1 -19.895 3.140 4.791 1.00 0.00 C ATOM 488 CG GLU B 1 -21.404 3.339 4.822 1.00 0.00 C ATOM 489 CD GLU B 1 -22.054 3.176 3.461 1.00 0.00 C ATOM 490 OE1 GLU B 1 -22.143 2.030 2.967 1.00 0.00 O ATOM 491 OE2 GLU B 1 -22.462 4.192 2.869 1.00 0.00 O ATOM 0 H GLU B 1 -18.184 1.810 5.958 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.315 1.111 4.197 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -19.500 3.294 5.795 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -19.453 3.906 4.154 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -21.845 2.624 5.516 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -21.625 4.335 5.207 1.00 0.00 H new ATOM 498 N VAL B 2 -19.608 1.998 1.879 1.00 0.00 N ATOM 499 CA VAL B 2 -19.107 2.160 0.519 1.00 0.00 C ATOM 500 C VAL B 2 -18.204 3.386 0.443 1.00 0.00 C ATOM 501 O VAL B 2 -17.043 3.292 0.046 1.00 0.00 O ATOM 502 CB VAL B 2 -20.269 2.299 -0.497 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.789 2.922 -1.804 1.00 0.00 C ATOM 504 CG2 VAL B 2 -20.914 0.942 -0.748 1.00 0.00 C ATOM 0 H VAL B 2 -20.625 1.965 1.951 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.536 1.268 0.260 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.017 2.967 -0.070 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.627 3.006 -2.496 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.381 3.913 -1.606 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -19.016 2.292 -2.245 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.729 1.053 -1.463 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.170 0.254 -1.150 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.305 0.546 0.189 1.00 0.00 H new ATOM 514 N GLN B 3 -18.742 4.529 0.846 1.00 0.00 N ATOM 515 CA GLN B 3 -17.990 5.776 0.842 1.00 0.00 C ATOM 516 C GLN B 3 -16.729 5.641 1.696 1.00 0.00 C ATOM 517 O GLN B 3 -15.661 6.136 1.330 1.00 0.00 O ATOM 518 CB GLN B 3 -18.869 6.916 1.356 1.00 0.00 C ATOM 519 CG GLN B 3 -18.176 8.269 1.359 1.00 0.00 C ATOM 520 CD GLN B 3 -17.905 8.816 -0.033 1.00 0.00 C ATOM 521 OE1 GLN B 3 -17.144 9.767 -0.193 1.00 0.00 O ATOM 522 NE2 GLN B 3 -18.543 8.254 -1.048 1.00 0.00 N ATOM 0 H GLN B 3 -19.701 4.618 1.181 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.686 6.002 -0.180 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -19.765 6.978 0.739 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.195 6.683 2.369 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -18.792 8.982 1.907 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -17.232 8.183 1.897 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -19.169 7.465 -0.883 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -18.409 8.610 -1.995 1.00 0.00 H new ATOM 531 N ALA B 4 -16.863 4.952 2.821 1.00 0.00 N ATOM 532 CA ALA B 4 -15.748 4.728 3.729 1.00 0.00 C ATOM 533 C ALA B 4 -14.649 3.909 3.056 1.00 0.00 C ATOM 534 O ALA B 4 -13.466 4.243 3.148 1.00 0.00 O ATOM 535 CB ALA B 4 -16.242 4.026 4.981 1.00 0.00 C ATOM 0 H ALA B 4 -17.742 4.535 3.128 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.323 5.694 4.003 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -15.405 3.860 5.659 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -16.991 4.646 5.474 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -16.685 3.068 4.710 1.00 0.00 H new ATOM 541 N LEU B 5 -15.048 2.839 2.373 1.00 0.00 N ATOM 542 CA LEU B 5 -14.105 1.973 1.679 1.00 0.00 C ATOM 543 C LEU B 5 -13.434 2.711 0.531 1.00 0.00 C ATOM 544 O LEU B 5 -12.264 2.477 0.240 1.00 0.00 O ATOM 545 CB LEU B 5 -14.800 0.710 1.166 1.00 0.00 C ATOM 546 CG LEU B 5 -15.226 -0.281 2.249 1.00 0.00 C ATOM 547 CD1 LEU B 5 -15.892 -1.492 1.623 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.027 -0.709 3.084 1.00 0.00 C ATOM 0 H LEU B 5 -16.023 2.552 2.287 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.336 1.677 2.393 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.682 1.005 0.598 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.130 0.201 0.473 1.00 0.00 H new ATOM 0 HG LEU B 5 -15.944 0.212 2.904 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.190 -2.189 2.406 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -16.773 -1.175 1.065 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.192 -1.983 0.947 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.350 -1.414 3.850 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.287 -1.185 2.441 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -13.584 0.166 3.560 1.00 0.00 H new ATOM 560 N LYS B 6 -14.169 3.618 -0.108 1.00 0.00 N ATOM 561 CA LYS B 6 -13.621 4.398 -1.211 1.00 0.00 C ATOM 562 C LYS B 6 -12.449 5.234 -0.720 1.00 0.00 C ATOM 563 O LYS B 6 -11.415 5.322 -1.382 1.00 0.00 O ATOM 564 CB LYS B 6 -14.700 5.291 -1.828 1.00 0.00 C ATOM 565 CG LYS B 6 -15.823 4.502 -2.483 1.00 0.00 C ATOM 566 CD LYS B 6 -16.914 5.411 -3.019 1.00 0.00 C ATOM 567 CE LYS B 6 -16.444 6.208 -4.222 1.00 0.00 C ATOM 568 NZ LYS B 6 -17.515 7.095 -4.744 1.00 0.00 N ATOM 0 H LYS B 6 -15.141 3.829 0.119 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.267 3.715 -1.983 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.119 5.933 -1.053 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.242 5.945 -2.570 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.418 3.901 -3.297 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.251 3.809 -1.758 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.782 4.813 -3.296 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.236 6.095 -2.233 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -15.577 6.808 -3.945 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.121 5.525 -5.008 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -17.158 7.624 -5.565 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.333 6.520 -5.031 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.805 7.763 -4.002 1.00 0.00 H new ATOM 582 N LYS B 7 -12.602 5.813 0.464 1.00 0.00 N ATOM 583 CA LYS B 7 -11.538 6.609 1.059 1.00 0.00 C ATOM 584 C LYS B 7 -10.380 5.705 1.440 1.00 0.00 C ATOM 585 O LYS B 7 -9.218 6.086 1.320 1.00 0.00 O ATOM 586 CB LYS B 7 -12.043 7.392 2.273 1.00 0.00 C ATOM 587 CG LYS B 7 -12.601 8.762 1.916 1.00 0.00 C ATOM 588 CD LYS B 7 -13.783 8.664 0.964 1.00 0.00 C ATOM 589 CE LYS B 7 -14.181 10.028 0.428 1.00 0.00 C ATOM 590 NZ LYS B 7 -14.629 10.950 1.507 1.00 0.00 N ATOM 0 H LYS B 7 -13.449 5.747 1.029 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.194 7.338 0.325 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -12.817 6.811 2.775 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.226 7.514 2.984 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -12.910 9.276 2.826 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -11.817 9.366 1.459 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -13.529 8.006 0.133 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -14.631 8.213 1.480 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -13.335 10.471 -0.097 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -14.982 9.910 -0.302 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -14.970 11.838 1.086 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -15.398 10.505 2.047 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -13.832 11.153 2.144 1.00 0.00 H new ATOM 604 N ARG B 8 -10.710 4.484 1.855 1.00 0.00 N ATOM 605 CA ARG B 8 -9.703 3.495 2.208 1.00 0.00 C ATOM 606 C ARG B 8 -8.860 3.202 0.972 1.00 0.00 C ATOM 607 O ARG B 8 -7.635 3.129 1.041 1.00 0.00 O ATOM 608 CB ARG B 8 -10.366 2.211 2.716 1.00 0.00 C ATOM 609 CG ARG B 8 -9.384 1.119 3.110 1.00 0.00 C ATOM 610 CD ARG B 8 -8.698 1.418 4.436 1.00 0.00 C ATOM 611 NE ARG B 8 -7.695 0.406 4.787 1.00 0.00 N ATOM 612 CZ ARG B 8 -7.968 -0.871 5.079 1.00 0.00 C ATOM 613 NH1 ARG B 8 -9.222 -1.297 5.153 1.00 0.00 N ATOM 614 NH2 ARG B 8 -6.980 -1.718 5.335 1.00 0.00 N ATOM 0 H ARG B 8 -11.671 4.158 1.954 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.070 3.883 3.006 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -10.989 2.453 3.577 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.029 1.826 1.941 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -9.910 0.167 3.181 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.631 1.010 2.329 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.220 2.396 4.382 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.447 1.472 5.226 1.00 0.00 H new ATOM 0 HE ARG B 8 -6.718 0.697 4.810 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -9.992 -0.649 4.986 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.417 -2.273 5.376 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -6.013 -1.396 5.309 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -7.188 -2.692 5.558 1.00 0.00 H new ATOM 628 N VAL B 9 -9.543 3.065 -0.162 1.00 0.00 N ATOM 629 CA VAL B 9 -8.893 2.810 -1.440 1.00 0.00 C ATOM 630 C VAL B 9 -7.982 3.976 -1.815 1.00 0.00 C ATOM 631 O VAL B 9 -6.816 3.779 -2.157 1.00 0.00 O ATOM 632 CB VAL B 9 -9.928 2.597 -2.564 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.244 2.480 -3.918 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.784 1.371 -2.284 1.00 0.00 C ATOM 0 H VAL B 9 -10.559 3.128 -0.218 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.302 1.901 -1.330 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.581 3.469 -2.591 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -9.995 2.330 -4.693 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.687 3.394 -4.124 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.559 1.632 -3.908 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.507 1.240 -3.089 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.147 0.489 -2.221 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.313 1.504 -1.340 1.00 0.00 H new ATOM 644 N GLN B 10 -8.524 5.189 -1.738 1.00 0.00 N ATOM 645 CA GLN B 10 -7.768 6.397 -2.061 1.00 0.00 C ATOM 646 C GLN B 10 -6.550 6.531 -1.154 1.00 0.00 C ATOM 647 O GLN B 10 -5.465 6.895 -1.607 1.00 0.00 O ATOM 648 CB GLN B 10 -8.654 7.634 -1.922 1.00 0.00 C ATOM 649 CG GLN B 10 -9.787 7.701 -2.931 1.00 0.00 C ATOM 650 CD GLN B 10 -9.294 7.828 -4.359 1.00 0.00 C ATOM 651 OE1 GLN B 10 -8.831 6.861 -4.966 1.00 0.00 O ATOM 652 NE2 GLN B 10 -9.368 9.032 -4.897 1.00 0.00 N ATOM 0 H GLN B 10 -9.488 5.362 -1.453 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.428 6.316 -3.094 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.075 7.655 -0.917 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.035 8.525 -2.027 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.401 6.805 -2.842 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.428 8.551 -2.695 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -9.758 9.807 -4.361 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -9.035 9.187 -5.849 1.00 0.00 H new ATOM 661 N ALA B 11 -6.736 6.228 0.128 1.00 0.00 N ATOM 662 CA ALA B 11 -5.658 6.302 1.103 1.00 0.00 C ATOM 663 C ALA B 11 -4.592 5.273 0.772 1.00 0.00 C ATOM 664 O ALA B 11 -3.392 5.550 0.856 1.00 0.00 O ATOM 665 CB ALA B 11 -6.198 6.075 2.507 1.00 0.00 C ATOM 0 H ALA B 11 -7.630 5.927 0.515 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.212 7.296 1.063 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.380 6.133 3.225 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -6.940 6.839 2.739 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.661 5.090 2.564 1.00 0.00 H new ATOM 671 N LEU B 12 -5.038 4.086 0.377 1.00 0.00 N ATOM 672 CA LEU B 12 -4.130 3.015 0.012 1.00 0.00 C ATOM 673 C LEU B 12 -3.350 3.379 -1.234 1.00 0.00 C ATOM 674 O LEU B 12 -2.135 3.313 -1.230 1.00 0.00 O ATOM 675 CB LEU B 12 -4.877 1.703 -0.211 1.00 0.00 C ATOM 676 CG LEU B 12 -5.303 0.984 1.065 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.350 -0.075 0.764 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.094 0.354 1.734 1.00 0.00 C ATOM 0 H LEU B 12 -6.026 3.845 0.303 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.436 2.878 0.841 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.764 1.904 -0.811 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.243 1.035 -0.793 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.744 1.715 1.743 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -6.639 -0.575 1.689 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.226 0.396 0.317 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -5.938 -0.807 0.070 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.407 -0.157 2.644 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.635 -0.364 1.054 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.371 1.130 1.984 1.00 0.00 H new ATOM 690 N LYS B 13 -4.051 3.774 -2.293 1.00 0.00 N ATOM 691 CA LYS B 13 -3.393 4.152 -3.544 1.00 0.00 C ATOM 692 C LYS B 13 -2.385 5.274 -3.321 1.00 0.00 C ATOM 693 O LYS B 13 -1.292 5.246 -3.873 1.00 0.00 O ATOM 694 CB LYS B 13 -4.415 4.563 -4.606 1.00 0.00 C ATOM 695 CG LYS B 13 -4.803 3.428 -5.543 1.00 0.00 C ATOM 696 CD LYS B 13 -5.473 2.281 -4.801 1.00 0.00 C ATOM 697 CE LYS B 13 -5.680 1.067 -5.698 1.00 0.00 C ATOM 698 NZ LYS B 13 -6.260 1.432 -7.018 1.00 0.00 N ATOM 0 H LYS B 13 -5.069 3.841 -2.312 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.856 3.275 -3.905 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.311 4.938 -4.111 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -4.007 5.386 -5.193 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.478 3.806 -6.311 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -3.913 3.059 -6.054 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.863 1.998 -3.943 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.436 2.613 -4.412 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -4.725 0.564 -5.850 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -6.339 0.357 -5.198 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -6.570 0.570 -7.511 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -7.075 2.063 -6.877 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -5.541 1.918 -7.591 1.00 0.00 H new ATOM 712 N ALA B 14 -2.752 6.249 -2.496 1.00 0.00 N ATOM 713 CA ALA B 14 -1.860 7.366 -2.191 1.00 0.00 C ATOM 714 C ALA B 14 -0.604 6.864 -1.486 1.00 0.00 C ATOM 715 O ALA B 14 0.510 7.307 -1.777 1.00 0.00 O ATOM 716 CB ALA B 14 -2.571 8.400 -1.333 1.00 0.00 C ATOM 0 H ALA B 14 -3.657 6.290 -2.027 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.568 7.839 -3.128 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.890 9.223 -1.117 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.442 8.780 -1.868 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.891 7.939 -0.399 1.00 0.00 H new ATOM 722 N ARG B 15 -0.797 5.921 -0.572 1.00 0.00 N ATOM 723 CA ARG B 15 0.302 5.322 0.173 1.00 0.00 C ATOM 724 C ARG B 15 1.104 4.401 -0.744 1.00 0.00 C ATOM 725 O ARG B 15 2.330 4.388 -0.710 1.00 0.00 O ATOM 726 CB ARG B 15 -0.241 4.543 1.362 1.00 0.00 C ATOM 727 CG ARG B 15 0.837 4.001 2.279 1.00 0.00 C ATOM 728 CD ARG B 15 0.361 4.030 3.711 1.00 0.00 C ATOM 729 NE ARG B 15 1.160 3.172 4.582 1.00 0.00 N ATOM 730 CZ ARG B 15 0.849 2.884 5.845 1.00 0.00 C ATOM 731 NH1 ARG B 15 -0.199 3.455 6.426 1.00 0.00 N ATOM 732 NH2 ARG B 15 1.603 2.038 6.536 1.00 0.00 N ATOM 0 H ARG B 15 -1.716 5.552 -0.327 1.00 0.00 H new ATOM 0 HA ARG B 15 0.958 6.110 0.543 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -0.903 5.190 1.937 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -0.845 3.713 0.996 1.00 0.00 H new ATOM 0 HG2 ARG B 15 1.090 2.980 1.992 1.00 0.00 H new ATOM 0 HG3 ARG B 15 1.745 4.595 2.177 1.00 0.00 H new ATOM 0 HD2 ARG B 15 0.397 5.054 4.082 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -0.681 3.713 3.751 1.00 0.00 H new ATOM 0 HE ARG B 15 2.013 2.766 4.198 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -0.772 4.119 5.905 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -0.431 3.230 7.393 1.00 0.00 H new ATOM 0 HH21 ARG B 15 2.419 1.609 6.100 1.00 0.00 H new ATOM 0 HH22 ARG B 15 1.366 1.817 7.503 1.00 0.00 H new ATOM 746 N ASN B 16 0.384 3.656 -1.574 1.00 0.00 N ATOM 747 CA ASN B 16 0.976 2.738 -2.538 1.00 0.00 C ATOM 748 C ASN B 16 1.834 3.512 -3.526 1.00 0.00 C ATOM 749 O ASN B 16 2.924 3.080 -3.887 1.00 0.00 O ATOM 750 CB ASN B 16 -0.133 1.979 -3.279 1.00 0.00 C ATOM 751 CG ASN B 16 -0.605 0.746 -2.530 1.00 0.00 C ATOM 752 OD1 ASN B 16 -0.939 0.813 -1.351 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.671 -0.386 -3.215 1.00 0.00 N ATOM 0 H ASN B 16 -0.636 3.673 -1.597 1.00 0.00 H new ATOM 0 HA ASN B 16 1.605 2.019 -2.013 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -0.979 2.647 -3.439 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.231 1.683 -4.263 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.007 -1.236 -2.763 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.385 -0.407 -4.194 1.00 0.00 H new ATOM 760 N TYR B 17 1.330 4.669 -3.936 1.00 0.00 N ATOM 761 CA TYR B 17 2.030 5.545 -4.863 1.00 0.00 C ATOM 762 C TYR B 17 3.392 5.915 -4.289 1.00 0.00 C ATOM 763 O TYR B 17 4.425 5.716 -4.933 1.00 0.00 O ATOM 764 CB TYR B 17 1.189 6.804 -5.093 1.00 0.00 C ATOM 765 CG TYR B 17 1.612 7.659 -6.271 1.00 0.00 C ATOM 766 CD1 TYR B 17 2.615 7.258 -7.148 1.00 0.00 C ATOM 767 CD2 TYR B 17 0.986 8.876 -6.508 1.00 0.00 C ATOM 768 CE1 TYR B 17 2.978 8.048 -8.224 1.00 0.00 C ATOM 769 CE2 TYR B 17 1.341 9.668 -7.582 1.00 0.00 C ATOM 770 CZ TYR B 17 2.338 9.253 -8.434 1.00 0.00 C ATOM 771 OH TYR B 17 2.693 10.040 -9.507 1.00 0.00 O ATOM 0 H TYR B 17 0.423 5.026 -3.634 1.00 0.00 H new ATOM 0 HA TYR B 17 2.180 5.035 -5.815 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.150 6.506 -5.236 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.224 7.415 -4.191 1.00 0.00 H new ATOM 0 HD1 TYR B 17 3.118 6.316 -6.986 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.206 9.209 -5.839 1.00 0.00 H new ATOM 0 HE1 TYR B 17 3.758 7.724 -8.897 1.00 0.00 H new ATOM 0 HE2 TYR B 17 0.838 10.609 -7.752 1.00 0.00 H new ATOM 0 HH TYR B 17 2.146 10.853 -9.511 1.00 0.00 H new ATOM 781 N ALA B 18 3.384 6.434 -3.066 1.00 0.00 N ATOM 782 CA ALA B 18 4.612 6.821 -2.389 1.00 0.00 C ATOM 783 C ALA B 18 5.492 5.605 -2.121 1.00 0.00 C ATOM 784 O ALA B 18 6.708 5.664 -2.285 1.00 0.00 O ATOM 785 CB ALA B 18 4.292 7.539 -1.089 1.00 0.00 C ATOM 0 H ALA B 18 2.536 6.596 -2.523 1.00 0.00 H new ATOM 0 HA ALA B 18 5.161 7.501 -3.040 1.00 0.00 H new ATOM 0 HB1 ALA B 18 5.220 7.823 -0.592 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.706 8.433 -1.302 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.720 6.877 -0.439 1.00 0.00 H new ATOM 791 N ALA B 19 4.870 4.504 -1.715 1.00 0.00 N ATOM 792 CA ALA B 19 5.596 3.274 -1.427 1.00 0.00 C ATOM 793 C ALA B 19 6.319 2.768 -2.666 1.00 0.00 C ATOM 794 O ALA B 19 7.460 2.317 -2.585 1.00 0.00 O ATOM 795 CB ALA B 19 4.653 2.211 -0.884 1.00 0.00 C ATOM 0 H ALA B 19 3.861 4.439 -1.578 1.00 0.00 H new ATOM 0 HA ALA B 19 6.344 3.492 -0.665 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.214 1.300 -0.675 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.190 2.571 0.035 1.00 0.00 H new ATOM 0 HB3 ALA B 19 3.879 2.000 -1.622 1.00 0.00 H new ATOM 801 N LYS B 20 5.661 2.864 -3.815 1.00 0.00 N ATOM 802 CA LYS B 20 6.252 2.432 -5.072 1.00 0.00 C ATOM 803 C LYS B 20 7.482 3.267 -5.395 1.00 0.00 C ATOM 804 O LYS B 20 8.487 2.748 -5.883 1.00 0.00 O ATOM 805 CB LYS B 20 5.232 2.518 -6.208 1.00 0.00 C ATOM 806 CG LYS B 20 4.184 1.421 -6.151 1.00 0.00 C ATOM 807 CD LYS B 20 3.130 1.588 -7.230 1.00 0.00 C ATOM 808 CE LYS B 20 2.099 0.476 -7.165 1.00 0.00 C ATOM 809 NZ LYS B 20 1.046 0.637 -8.201 1.00 0.00 N ATOM 0 H LYS B 20 4.716 3.238 -3.900 1.00 0.00 H new ATOM 0 HA LYS B 20 6.558 1.391 -4.967 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.736 3.488 -6.171 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.755 2.464 -7.163 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.668 0.451 -6.263 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.705 1.427 -5.172 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.636 2.553 -7.114 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.606 1.590 -8.210 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.594 -0.486 -7.296 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.638 0.465 -6.177 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 0.361 -0.142 -8.124 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 0.557 1.544 -8.060 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 1.482 0.622 -9.145 1.00 0.00 H new ATOM 823 N GLN B 21 7.413 4.559 -5.089 1.00 0.00 N ATOM 824 CA GLN B 21 8.543 5.442 -5.322 1.00 0.00 C ATOM 825 C GLN B 21 9.620 5.119 -4.306 1.00 0.00 C ATOM 826 O GLN B 21 10.799 5.089 -4.629 1.00 0.00 O ATOM 827 CB GLN B 21 8.145 6.918 -5.204 1.00 0.00 C ATOM 828 CG GLN B 21 6.886 7.295 -5.968 1.00 0.00 C ATOM 829 CD GLN B 21 6.851 6.746 -7.379 1.00 0.00 C ATOM 830 OE1 GLN B 21 7.739 7.013 -8.193 1.00 0.00 O ATOM 831 NE2 GLN B 21 5.819 5.972 -7.672 1.00 0.00 N ATOM 0 H GLN B 21 6.594 5.011 -4.683 1.00 0.00 H new ATOM 0 HA GLN B 21 8.908 5.284 -6.337 1.00 0.00 H new ATOM 0 HB2 GLN B 21 8.001 7.159 -4.151 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.970 7.533 -5.562 1.00 0.00 H new ATOM 0 HG2 GLN B 21 6.016 6.930 -5.422 1.00 0.00 H new ATOM 0 HG3 GLN B 21 6.805 8.381 -6.007 1.00 0.00 H new ATOM 0 HE21 GLN B 21 5.109 5.779 -6.965 1.00 0.00 H new ATOM 0 HE22 GLN B 21 5.733 5.568 -8.605 1.00 0.00 H new ATOM 840 N LYS B 22 9.187 4.856 -3.078 1.00 0.00 N ATOM 841 CA LYS B 22 10.086 4.508 -1.988 1.00 0.00 C ATOM 842 C LYS B 22 10.912 3.282 -2.354 1.00 0.00 C ATOM 843 O LYS B 22 12.133 3.297 -2.244 1.00 0.00 O ATOM 844 CB LYS B 22 9.275 4.237 -0.720 1.00 0.00 C ATOM 845 CG LYS B 22 9.608 5.155 0.441 1.00 0.00 C ATOM 846 CD LYS B 22 10.971 4.844 1.032 1.00 0.00 C ATOM 847 CE LYS B 22 11.246 5.684 2.268 1.00 0.00 C ATOM 848 NZ LYS B 22 10.255 5.434 3.351 1.00 0.00 N ATOM 0 H LYS B 22 8.203 4.879 -2.812 1.00 0.00 H new ATOM 0 HA LYS B 22 10.765 5.341 -1.808 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.215 4.335 -0.953 1.00 0.00 H new ATOM 0 HB3 LYS B 22 9.440 3.205 -0.411 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.586 6.191 0.103 1.00 0.00 H new ATOM 0 HG3 LYS B 22 8.845 5.055 1.213 1.00 0.00 H new ATOM 0 HD2 LYS B 22 11.024 3.786 1.290 1.00 0.00 H new ATOM 0 HD3 LYS B 22 11.743 5.029 0.286 1.00 0.00 H new ATOM 0 HE2 LYS B 22 12.248 5.466 2.638 1.00 0.00 H new ATOM 0 HE3 LYS B 22 11.228 6.740 1.999 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 10.636 5.776 4.256 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 9.371 5.937 3.135 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 10.065 4.414 3.419 1.00 0.00 H new ATOM 862 N VAL B 23 10.237 2.230 -2.802 1.00 0.00 N ATOM 863 CA VAL B 23 10.906 0.998 -3.200 1.00 0.00 C ATOM 864 C VAL B 23 11.978 1.277 -4.249 1.00 0.00 C ATOM 865 O VAL B 23 13.127 0.854 -4.108 1.00 0.00 O ATOM 866 CB VAL B 23 9.909 -0.030 -3.779 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.648 -1.242 -4.316 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.886 -0.447 -2.734 1.00 0.00 C ATOM 0 H VAL B 23 9.222 2.206 -2.899 1.00 0.00 H new ATOM 0 HA VAL B 23 11.364 0.585 -2.301 1.00 0.00 H new ATOM 0 HB VAL B 23 9.375 0.444 -4.603 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.930 -1.956 -4.720 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.333 -0.931 -5.104 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.212 -1.711 -3.510 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.197 -1.171 -3.168 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.398 -0.898 -1.884 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.329 0.429 -2.400 1.00 0.00 H new ATOM 878 N GLN B 24 11.594 1.989 -5.301 1.00 0.00 N ATOM 879 CA GLN B 24 12.517 2.312 -6.375 1.00 0.00 C ATOM 880 C GLN B 24 13.598 3.280 -5.916 1.00 0.00 C ATOM 881 O GLN B 24 14.731 3.208 -6.382 1.00 0.00 O ATOM 882 CB GLN B 24 11.765 2.892 -7.574 1.00 0.00 C ATOM 883 CG GLN B 24 10.899 1.878 -8.303 1.00 0.00 C ATOM 884 CD GLN B 24 11.698 0.701 -8.818 1.00 0.00 C ATOM 885 OE1 GLN B 24 12.703 0.870 -9.511 1.00 0.00 O ATOM 886 NE2 GLN B 24 11.248 -0.499 -8.502 1.00 0.00 N ATOM 0 H GLN B 24 10.650 2.352 -5.431 1.00 0.00 H new ATOM 0 HA GLN B 24 13.005 1.385 -6.676 1.00 0.00 H new ATOM 0 HB2 GLN B 24 11.136 3.715 -7.234 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.486 3.311 -8.276 1.00 0.00 H new ATOM 0 HG2 GLN B 24 10.121 1.519 -7.630 1.00 0.00 H new ATOM 0 HG3 GLN B 24 10.397 2.367 -9.138 1.00 0.00 H new ATOM 0 HE21 GLN B 24 10.412 -0.595 -7.926 1.00 0.00 H new ATOM 0 HE22 GLN B 24 11.736 -1.331 -8.834 1.00 0.00 H new ATOM 895 N ALA B 25 13.256 4.173 -4.998 1.00 0.00 N ATOM 896 CA ALA B 25 14.218 5.139 -4.486 1.00 0.00 C ATOM 897 C ALA B 25 15.273 4.420 -3.672 1.00 0.00 C ATOM 898 O ALA B 25 16.467 4.662 -3.826 1.00 0.00 O ATOM 899 CB ALA B 25 13.525 6.210 -3.650 1.00 0.00 C ATOM 0 H ALA B 25 12.323 4.249 -4.593 1.00 0.00 H new ATOM 0 HA ALA B 25 14.697 5.639 -5.328 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.266 6.919 -3.280 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.795 6.736 -4.265 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.018 5.742 -2.807 1.00 0.00 H new ATOM 905 N LEU B 26 14.820 3.510 -2.824 1.00 0.00 N ATOM 906 CA LEU B 26 15.718 2.726 -1.997 1.00 0.00 C ATOM 907 C LEU B 26 16.562 1.824 -2.881 1.00 0.00 C ATOM 908 O LEU B 26 17.754 1.644 -2.645 1.00 0.00 O ATOM 909 CB LEU B 26 14.924 1.889 -1.001 1.00 0.00 C ATOM 910 CG LEU B 26 14.007 2.670 -0.065 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.214 1.721 0.810 1.00 0.00 C ATOM 912 CD2 LEU B 26 14.805 3.632 0.790 1.00 0.00 C ATOM 0 H LEU B 26 13.831 3.297 -2.692 1.00 0.00 H new ATOM 0 HA LEU B 26 16.370 3.399 -1.440 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.320 1.172 -1.557 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.626 1.314 -0.397 1.00 0.00 H new ATOM 0 HG LEU B 26 13.312 3.249 -0.673 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.565 2.293 1.472 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.608 1.068 0.182 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.899 1.118 1.406 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.131 4.178 1.450 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.526 3.075 1.389 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.334 4.336 0.148 1.00 0.00 H new ATOM 924 N ARG B 27 15.929 1.280 -3.916 1.00 0.00 N ATOM 925 CA ARG B 27 16.605 0.411 -4.869 1.00 0.00 C ATOM 926 C ARG B 27 17.712 1.178 -5.588 1.00 0.00 C ATOM 927 O ARG B 27 18.830 0.691 -5.746 1.00 0.00 O ATOM 928 CB ARG B 27 15.607 -0.111 -5.913 1.00 0.00 C ATOM 929 CG ARG B 27 15.519 -1.626 -6.000 1.00 0.00 C ATOM 930 CD ARG B 27 14.778 -2.210 -4.808 1.00 0.00 C ATOM 931 NE ARG B 27 14.718 -3.676 -4.841 1.00 0.00 N ATOM 932 CZ ARG B 27 15.784 -4.483 -4.781 1.00 0.00 C ATOM 933 NH1 ARG B 27 17.007 -3.976 -4.688 1.00 0.00 N ATOM 934 NH2 ARG B 27 15.621 -5.798 -4.811 1.00 0.00 N ATOM 0 H ARG B 27 14.940 1.429 -4.116 1.00 0.00 H new ATOM 0 HA ARG B 27 17.035 -0.428 -4.321 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.618 0.285 -5.681 1.00 0.00 H new ATOM 0 HB3 ARG B 27 15.886 0.281 -6.891 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.010 -1.910 -6.921 1.00 0.00 H new ATOM 0 HG3 ARG B 27 16.523 -2.048 -6.048 1.00 0.00 H new ATOM 0 HD2 ARG B 27 15.269 -1.891 -3.889 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.765 -1.809 -4.784 1.00 0.00 H new ATOM 0 HE ARG B 27 13.798 -4.111 -4.915 1.00 0.00 H new ATOM 0 HH11 ARG B 27 17.139 -2.965 -4.662 1.00 0.00 H new ATOM 0 HH12 ARG B 27 17.815 -4.597 -4.643 1.00 0.00 H new ATOM 0 HH21 ARG B 27 14.684 -6.194 -4.880 1.00 0.00 H new ATOM 0 HH22 ARG B 27 16.433 -6.414 -4.765 1.00 0.00 H new ATOM 948 N HIS B 28 17.365 2.373 -6.037 1.00 0.00 N ATOM 949 CA HIS B 28 18.279 3.237 -6.770 1.00 0.00 C ATOM 950 C HIS B 28 19.396 3.784 -5.879 1.00 0.00 C ATOM 951 O HIS B 28 20.565 3.784 -6.262 1.00 0.00 O ATOM 952 CB HIS B 28 17.483 4.404 -7.362 1.00 0.00 C ATOM 953 CG HIS B 28 18.235 5.243 -8.349 1.00 0.00 C ATOM 954 ND1 HIS B 28 18.623 4.808 -9.596 1.00 0.00 N ATOM 955 CD2 HIS B 28 18.651 6.527 -8.254 1.00 0.00 C ATOM 956 CE1 HIS B 28 19.245 5.819 -10.209 1.00 0.00 C ATOM 957 NE2 HIS B 28 19.289 6.889 -9.436 1.00 0.00 N ATOM 0 H HIS B 28 16.437 2.774 -5.903 1.00 0.00 H new ATOM 0 HA HIS B 28 18.748 2.646 -7.556 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.592 4.007 -7.849 1.00 0.00 H new ATOM 0 HB3 HIS B 28 17.143 5.044 -6.547 1.00 0.00 H new ATOM 0 HD2 HIS B 28 18.510 7.169 -7.397 1.00 0.00 H new ATOM 0 HE1 HIS B 28 19.658 5.768 -11.206 1.00 0.00 H new ATOM 0 HE2 HIS B 28 19.705 7.793 -9.659 1.00 0.00 H new ATOM 965 N LYS B 29 19.017 4.286 -4.710 1.00 0.00 N ATOM 966 CA LYS B 29 19.965 4.886 -3.776 1.00 0.00 C ATOM 967 C LYS B 29 20.858 3.852 -3.098 1.00 0.00 C ATOM 968 O LYS B 29 22.039 4.104 -2.863 1.00 0.00 O ATOM 969 CB LYS B 29 19.210 5.691 -2.711 1.00 0.00 C ATOM 970 CG LYS B 29 20.075 6.713 -1.986 1.00 0.00 C ATOM 971 CD LYS B 29 19.270 7.522 -0.977 1.00 0.00 C ATOM 972 CE LYS B 29 18.183 8.344 -1.652 1.00 0.00 C ATOM 973 NZ LYS B 29 17.368 9.107 -0.665 1.00 0.00 N ATOM 0 H LYS B 29 18.051 4.290 -4.383 1.00 0.00 H new ATOM 0 HA LYS B 29 20.612 5.543 -4.357 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.374 6.206 -3.183 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.788 5.002 -1.980 1.00 0.00 H new ATOM 0 HG2 LYS B 29 20.890 6.201 -1.474 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.528 7.387 -2.713 1.00 0.00 H new ATOM 0 HD2 LYS B 29 18.818 6.849 -0.249 1.00 0.00 H new ATOM 0 HD3 LYS B 29 19.938 8.184 -0.426 1.00 0.00 H new ATOM 0 HE2 LYS B 29 18.639 9.037 -2.359 1.00 0.00 H new ATOM 0 HE3 LYS B 29 17.533 7.684 -2.226 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 16.639 9.654 -1.166 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 16.912 8.445 -0.005 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 17.984 9.756 -0.134 1.00 0.00 H new ATOM 987 N CYS B 30 20.300 2.701 -2.762 1.00 0.00 N ATOM 988 CA CYS B 30 21.068 1.666 -2.084 1.00 0.00 C ATOM 989 C CYS B 30 20.876 0.308 -2.750 1.00 0.00 C ATOM 990 O CYS B 30 21.775 -0.195 -3.428 1.00 0.00 O ATOM 991 CB CYS B 30 20.656 1.621 -0.608 1.00 0.00 C ATOM 992 SG CYS B 30 21.379 0.262 0.363 1.00 0.00 S ATOM 0 H CYS B 30 19.326 2.459 -2.945 1.00 0.00 H new ATOM 0 HA CYS B 30 22.129 1.907 -2.153 1.00 0.00 H new ATOM 0 HB2 CYS B 30 20.934 2.566 -0.142 1.00 0.00 H new ATOM 0 HB3 CYS B 30 19.570 1.546 -0.554 1.00 0.00 H new ATOM 997 N GLY B 31 19.707 -0.281 -2.557 1.00 0.00 N ATOM 998 CA GLY B 31 19.420 -1.572 -3.138 1.00 0.00 C ATOM 999 C GLY B 31 19.023 -2.579 -2.079 1.00 0.00 C ATOM 1000 O GLY B 31 18.506 -2.208 -1.025 1.00 0.00 O ATOM 0 H GLY B 31 18.948 0.116 -2.004 1.00 0.00 H new ATOM 0 HA2 GLY B 31 18.616 -1.474 -3.868 1.00 0.00 H new ATOM 0 HA3 GLY B 31 20.297 -1.934 -3.676 1.00 0.00 H new HETATM 1004 N NH2 B 32 19.259 -3.853 -2.344 1.00 0.00 N TER 1007 NH2 B 32