USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 509 hydrogens (10 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 TYR OH : rot -85:sc= 1.09 USER MOD Set 1.2: A 21 GLN : amide:sc= 0.905 K(o=2,f=-0.91) USER MOD Single : A 4 GLN : amide:sc= -0.965 K(o=-0.96,f=-5.2!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.27 K(o=-0.27,f=-2.5!) USER MOD Single : A 16 ASN :FLIP amide:sc= -2.15! C(o=-3.6!,f=-2.2!) USER MOD Single : A 18 GLN : amide:sc= -1.12 X(o=-1.1,f=-0.78) 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=-0.011) USER MOD Single : B 3 GLN : amide:sc= -0.0784 K(o=-0.078,f=-1) USER MOD Single : B 6 LYS NZ :NH3+ -164:sc= -1.01 (180deg=-1.42) USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 GLN : amide:sc= -0.224 X(o=-0.22,f=-0.072) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 16 ASN : amide:sc= -6.71! C(o=-6.7!,f=-9.7!) 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 X(o=0,f=0) USER MOD Single : B 22 LYS NZ :NH3+ 159:sc= -0.0652 (180deg=-0.432) USER MOD Single : B 24 GLN : amide:sc= -0.625 K(o=-0.62,f=-1.5) USER MOD Single : B 28 HIS : no HD1:sc= -0.414 X(o=-0.41,f=-0.67) USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -21.714 3.373 -4.048 1.00 0.00 C HETATM 2 O ACE A 0 -21.770 2.642 -5.037 1.00 0.00 O HETATM 3 CH3 ACE A 0 -22.985 3.907 -3.398 1.00 0.00 C HETATM 0 H1 ACE A 0 -23.035 3.568 -2.363 1.00 0.00 H new HETATM 0 H2 ACE A 0 -22.976 4.997 -3.423 1.00 0.00 H new HETATM 0 H3 ACE A 0 -23.854 3.539 -3.943 1.00 0.00 H new ATOM 7 N GLU A 1 -20.568 3.742 -3.485 1.00 0.00 N ATOM 8 CA GLU A 1 -19.277 3.301 -4.008 1.00 0.00 C ATOM 9 C GLU A 1 -18.826 1.998 -3.358 1.00 0.00 C ATOM 10 O GLU A 1 -17.631 1.711 -3.283 1.00 0.00 O ATOM 11 CB GLU A 1 -18.222 4.380 -3.784 1.00 0.00 C ATOM 12 CG GLU A 1 -18.167 5.419 -4.892 1.00 0.00 C ATOM 13 CD GLU A 1 -16.927 6.288 -4.814 1.00 0.00 C ATOM 14 OE1 GLU A 1 -16.443 6.533 -3.689 1.00 0.00 O ATOM 15 OE2 GLU A 1 -16.439 6.723 -5.878 1.00 0.00 O ATOM 0 H GLU A 1 -20.506 4.346 -2.665 1.00 0.00 H new ATOM 0 HA GLU A 1 -19.396 3.124 -5.077 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -18.423 4.881 -2.837 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -17.244 3.907 -3.693 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -18.194 4.916 -5.859 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -19.053 6.051 -4.837 1.00 0.00 H new ATOM 22 N VAL A 2 -19.788 1.214 -2.892 1.00 0.00 N ATOM 23 CA VAL A 2 -19.506 -0.064 -2.248 1.00 0.00 C ATOM 24 C VAL A 2 -18.460 -0.864 -3.024 1.00 0.00 C ATOM 25 O VAL A 2 -17.355 -1.099 -2.533 1.00 0.00 O ATOM 26 CB VAL A 2 -20.791 -0.904 -2.122 1.00 0.00 C ATOM 27 CG1 VAL A 2 -20.504 -2.250 -1.469 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.850 -0.138 -1.341 1.00 0.00 C ATOM 0 H VAL A 2 -20.780 1.443 -2.948 1.00 0.00 H new ATOM 0 HA VAL A 2 -19.113 0.156 -1.255 1.00 0.00 H new ATOM 0 HB VAL A 2 -21.172 -1.096 -3.125 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -21.429 -2.822 -1.393 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -19.785 -2.802 -2.074 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -20.093 -2.091 -0.472 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -22.752 -0.744 -1.260 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -21.474 0.088 -0.343 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -22.083 0.792 -1.860 1.00 0.00 H new ATOM 38 N ALA A 3 -18.816 -1.280 -4.235 1.00 0.00 N ATOM 39 CA ALA A 3 -17.907 -2.052 -5.075 1.00 0.00 C ATOM 40 C ALA A 3 -16.623 -1.279 -5.351 1.00 0.00 C ATOM 41 O ALA A 3 -15.527 -1.833 -5.285 1.00 0.00 O ATOM 42 CB ALA A 3 -18.587 -2.433 -6.381 1.00 0.00 C ATOM 0 H ALA A 3 -19.726 -1.096 -4.656 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.643 -2.963 -4.537 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.896 -3.009 -6.997 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.471 -3.034 -6.169 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.882 -1.530 -6.915 1.00 0.00 H new ATOM 48 N GLN A 4 -16.765 0.008 -5.659 1.00 0.00 N ATOM 49 CA GLN A 4 -15.614 0.859 -5.944 1.00 0.00 C ATOM 50 C GLN A 4 -14.562 0.742 -4.845 1.00 0.00 C ATOM 51 O GLN A 4 -13.368 0.916 -5.091 1.00 0.00 O ATOM 52 CB GLN A 4 -16.053 2.317 -6.093 1.00 0.00 C ATOM 53 CG GLN A 4 -15.221 3.104 -7.094 1.00 0.00 C ATOM 54 CD GLN A 4 -16.074 3.886 -8.075 1.00 0.00 C ATOM 55 OE1 GLN A 4 -16.911 4.696 -7.680 1.00 0.00 O ATOM 56 NE2 GLN A 4 -15.863 3.645 -9.364 1.00 0.00 N ATOM 0 H GLN A 4 -17.665 0.484 -5.717 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.171 0.523 -6.882 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -17.098 2.343 -6.401 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.995 2.806 -5.121 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -14.568 3.792 -6.557 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -14.577 2.418 -7.645 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -15.158 2.964 -9.647 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -16.406 4.141 -10.071 1.00 0.00 H new ATOM 65 N LEU A 5 -15.014 0.440 -3.631 1.00 0.00 N ATOM 66 CA LEU A 5 -14.113 0.292 -2.495 1.00 0.00 C ATOM 67 C LEU A 5 -13.737 -1.173 -2.293 1.00 0.00 C ATOM 68 O LEU A 5 -12.654 -1.484 -1.797 1.00 0.00 O ATOM 69 CB LEU A 5 -14.764 0.845 -1.225 1.00 0.00 C ATOM 70 CG LEU A 5 -15.280 2.281 -1.335 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.456 2.499 -0.397 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.164 3.273 -1.036 1.00 0.00 C ATOM 0 H LEU A 5 -15.999 0.293 -3.410 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.205 0.858 -2.703 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.595 0.196 -0.949 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.039 0.797 -0.413 1.00 0.00 H new ATOM 0 HG LEU A 5 -15.622 2.447 -2.357 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -16.809 3.526 -0.489 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.262 1.813 -0.658 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.141 2.314 0.630 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.549 4.289 -1.119 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.791 3.107 -0.025 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.352 3.133 -1.750 1.00 0.00 H new ATOM 84 N GLU A 6 -14.640 -2.068 -2.682 1.00 0.00 N ATOM 85 CA GLU A 6 -14.405 -3.501 -2.547 1.00 0.00 C ATOM 86 C GLU A 6 -13.179 -3.930 -3.346 1.00 0.00 C ATOM 87 O GLU A 6 -12.407 -4.783 -2.908 1.00 0.00 O ATOM 88 CB GLU A 6 -15.632 -4.286 -3.016 1.00 0.00 C ATOM 89 CG GLU A 6 -16.815 -4.195 -2.065 1.00 0.00 C ATOM 90 CD GLU A 6 -17.454 -5.544 -1.798 1.00 0.00 C ATOM 91 OE1 GLU A 6 -17.892 -6.197 -2.770 1.00 0.00 O ATOM 92 OE2 GLU A 6 -17.517 -5.949 -0.619 1.00 0.00 O ATOM 0 H GLU A 6 -15.541 -1.826 -3.093 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.224 -3.716 -1.494 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.936 -3.918 -3.996 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -15.357 -5.333 -3.140 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.485 -3.760 -1.121 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -17.562 -3.520 -2.483 1.00 0.00 H new ATOM 99 N LYS A 7 -13.004 -3.333 -4.520 1.00 0.00 N ATOM 100 CA LYS A 7 -11.870 -3.655 -5.380 1.00 0.00 C ATOM 101 C LYS A 7 -10.661 -2.793 -5.033 1.00 0.00 C ATOM 102 O LYS A 7 -9.517 -3.202 -5.235 1.00 0.00 O ATOM 103 CB LYS A 7 -12.238 -3.462 -6.855 1.00 0.00 C ATOM 104 CG LYS A 7 -13.683 -3.806 -7.182 1.00 0.00 C ATOM 105 CD LYS A 7 -14.018 -5.237 -6.797 1.00 0.00 C ATOM 106 CE LYS A 7 -13.514 -6.227 -7.835 1.00 0.00 C ATOM 107 NZ LYS A 7 -14.467 -7.353 -8.038 1.00 0.00 N ATOM 0 H LYS A 7 -13.632 -2.624 -4.898 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.613 -4.701 -5.213 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.050 -2.425 -7.133 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.581 -4.080 -7.467 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -14.349 -3.122 -6.656 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.859 -3.665 -8.248 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.575 -5.467 -5.828 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -15.097 -5.342 -6.687 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.355 -5.711 -8.782 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -12.548 -6.622 -7.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.086 -8.005 -8.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.599 -7.862 -7.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -15.382 -6.979 -8.362 1.00 0.00 H new ATOM 121 N GLU A 8 -10.918 -1.599 -4.511 1.00 0.00 N ATOM 122 CA GLU A 8 -9.844 -0.686 -4.140 1.00 0.00 C ATOM 123 C GLU A 8 -8.924 -1.314 -3.098 1.00 0.00 C ATOM 124 O GLU A 8 -7.751 -0.954 -2.996 1.00 0.00 O ATOM 125 CB GLU A 8 -10.417 0.627 -3.614 1.00 0.00 C ATOM 126 CG GLU A 8 -9.444 1.791 -3.704 1.00 0.00 C ATOM 127 CD GLU A 8 -10.110 3.076 -4.157 1.00 0.00 C ATOM 128 OE1 GLU A 8 -11.079 3.507 -3.498 1.00 0.00 O ATOM 129 OE2 GLU A 8 -9.661 3.651 -5.171 1.00 0.00 O ATOM 0 H GLU A 8 -11.857 -1.242 -4.336 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.255 -0.481 -5.034 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.318 0.872 -4.176 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.716 0.493 -2.574 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.982 1.950 -2.729 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.643 1.537 -4.398 1.00 0.00 H new ATOM 136 N VAL A 9 -9.457 -2.262 -2.329 1.00 0.00 N ATOM 137 CA VAL A 9 -8.671 -2.940 -1.306 1.00 0.00 C ATOM 138 C VAL A 9 -7.714 -3.940 -1.944 1.00 0.00 C ATOM 139 O VAL A 9 -6.498 -3.839 -1.785 1.00 0.00 O ATOM 140 CB VAL A 9 -9.571 -3.669 -0.285 1.00 0.00 C ATOM 141 CG1 VAL A 9 -8.734 -4.503 0.679 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.427 -2.669 0.476 1.00 0.00 C ATOM 0 H VAL A 9 -10.425 -2.575 -2.396 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.101 -2.176 -0.777 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.230 -4.344 -0.831 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.390 -5.007 1.389 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.166 -5.246 0.119 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.046 -3.853 1.220 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.056 -3.199 1.192 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.783 -1.969 1.008 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.057 -2.122 -0.225 1.00 0.00 H new ATOM 152 N ALA A 10 -8.271 -4.899 -2.678 1.00 0.00 N ATOM 153 CA ALA A 10 -7.464 -5.908 -3.351 1.00 0.00 C ATOM 154 C ALA A 10 -6.396 -5.252 -4.220 1.00 0.00 C ATOM 155 O ALA A 10 -5.342 -5.836 -4.478 1.00 0.00 O ATOM 156 CB ALA A 10 -8.347 -6.820 -4.191 1.00 0.00 C ATOM 0 H ALA A 10 -9.276 -4.997 -2.821 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.965 -6.510 -2.592 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.729 -7.568 -4.687 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.073 -7.317 -3.547 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.872 -6.228 -4.941 1.00 0.00 H new ATOM 162 N GLN A 11 -6.676 -4.029 -4.662 1.00 0.00 N ATOM 163 CA GLN A 11 -5.742 -3.283 -5.493 1.00 0.00 C ATOM 164 C GLN A 11 -4.475 -2.951 -4.710 1.00 0.00 C ATOM 165 O GLN A 11 -3.364 -3.212 -5.169 1.00 0.00 O ATOM 166 CB GLN A 11 -6.401 -1.999 -6.005 1.00 0.00 C ATOM 167 CG GLN A 11 -5.461 -1.096 -6.788 1.00 0.00 C ATOM 168 CD GLN A 11 -6.090 -0.555 -8.057 1.00 0.00 C ATOM 169 OE1 GLN A 11 -7.267 -0.793 -8.330 1.00 0.00 O ATOM 170 NE2 GLN A 11 -5.307 0.178 -8.840 1.00 0.00 N ATOM 0 H GLN A 11 -7.544 -3.535 -4.457 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.467 -3.902 -6.347 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.247 -2.264 -6.639 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.800 -1.443 -5.156 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.154 -0.263 -6.156 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.559 -1.652 -7.043 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.337 0.350 -8.574 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.675 0.569 -9.707 1.00 0.00 H new ATOM 179 N LEU A 12 -4.651 -2.378 -3.522 1.00 0.00 N ATOM 180 CA LEU A 12 -3.519 -2.018 -2.676 1.00 0.00 C ATOM 181 C LEU A 12 -2.968 -3.243 -1.958 1.00 0.00 C ATOM 182 O LEU A 12 -1.775 -3.322 -1.675 1.00 0.00 O ATOM 183 CB LEU A 12 -3.927 -0.961 -1.651 1.00 0.00 C ATOM 184 CG LEU A 12 -4.557 0.302 -2.236 1.00 0.00 C ATOM 185 CD1 LEU A 12 -5.197 1.132 -1.136 1.00 0.00 C ATOM 186 CD2 LEU A 12 -3.513 1.119 -2.983 1.00 0.00 C ATOM 0 H LEU A 12 -5.564 -2.154 -3.125 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.740 -1.607 -3.319 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.632 -1.409 -0.951 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.046 -0.676 -1.076 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.333 0.008 -2.942 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.641 2.028 -1.568 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.971 0.545 -0.641 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.438 1.418 -0.408 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.978 2.015 -3.394 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.716 1.405 -2.297 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.096 0.522 -3.794 1.00 0.00 H new ATOM 198 N GLU A 13 -3.842 -4.197 -1.662 1.00 0.00 N ATOM 199 CA GLU A 13 -3.431 -5.416 -0.977 1.00 0.00 C ATOM 200 C GLU A 13 -2.384 -6.168 -1.794 1.00 0.00 C ATOM 201 O GLU A 13 -1.561 -6.900 -1.244 1.00 0.00 O ATOM 202 CB GLU A 13 -4.639 -6.315 -0.714 1.00 0.00 C ATOM 203 CG GLU A 13 -5.315 -6.051 0.621 1.00 0.00 C ATOM 204 CD GLU A 13 -6.628 -6.795 0.766 1.00 0.00 C ATOM 205 OE1 GLU A 13 -7.334 -6.959 -0.252 1.00 0.00 O ATOM 206 OE2 GLU A 13 -6.950 -7.214 1.897 1.00 0.00 O ATOM 0 H GLU A 13 -4.836 -4.151 -1.885 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.988 -5.136 -0.021 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.366 -6.175 -1.514 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.321 -7.357 -0.751 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.644 -6.345 1.428 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.494 -4.981 0.728 1.00 0.00 H new ATOM 213 N ALA A 14 -2.420 -5.979 -3.110 1.00 0.00 N ATOM 214 CA ALA A 14 -1.473 -6.634 -4.003 1.00 0.00 C ATOM 215 C ALA A 14 -0.229 -5.775 -4.200 1.00 0.00 C ATOM 216 O ALA A 14 0.887 -6.290 -4.285 1.00 0.00 O ATOM 217 CB ALA A 14 -2.129 -6.932 -5.343 1.00 0.00 C ATOM 0 H ALA A 14 -3.096 -5.377 -3.581 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.168 -7.575 -3.546 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.409 -7.421 -6.000 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.986 -7.588 -5.191 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.462 -6.000 -5.800 1.00 0.00 H new ATOM 223 N GLU A 15 -0.428 -4.462 -4.268 1.00 0.00 N ATOM 224 CA GLU A 15 0.679 -3.529 -4.450 1.00 0.00 C ATOM 225 C GLU A 15 1.390 -3.273 -3.127 1.00 0.00 C ATOM 226 O GLU A 15 2.603 -3.453 -3.018 1.00 0.00 O ATOM 227 CB GLU A 15 0.171 -2.209 -5.035 1.00 0.00 C ATOM 228 CG GLU A 15 1.282 -1.295 -5.524 1.00 0.00 C ATOM 229 CD GLU A 15 1.840 -1.724 -6.868 1.00 0.00 C ATOM 230 OE1 GLU A 15 1.222 -1.390 -7.900 1.00 0.00 O ATOM 231 OE2 GLU A 15 2.894 -2.394 -6.886 1.00 0.00 O ATOM 0 H GLU A 15 -1.345 -4.020 -4.200 1.00 0.00 H new ATOM 0 HA GLU A 15 1.390 -3.974 -5.146 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.503 -2.424 -5.864 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.412 -1.686 -4.277 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.902 -0.276 -5.601 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.086 -1.281 -4.788 1.00 0.00 H new ATOM 238 N ASN A 16 0.627 -2.853 -2.121 1.00 0.00 N ATOM 239 CA ASN A 16 1.180 -2.577 -0.801 1.00 0.00 C ATOM 240 C ASN A 16 1.988 -3.766 -0.287 1.00 0.00 C ATOM 241 O ASN A 16 2.963 -3.596 0.444 1.00 0.00 O ATOM 242 CB ASN A 16 0.053 -2.243 0.180 1.00 0.00 C ATOM 243 CG ASN A 16 0.566 -1.947 1.575 1.00 0.00 C ATOM 244 OD1 ASN A 16 -0.349 -1.837 2.529 1.00 0.00 O flip ATOM 245 ND2 ASN A 16 1.771 -1.821 1.793 1.00 0.00 N flip ATOM 0 H ASN A 16 -0.378 -2.697 -2.197 1.00 0.00 H new ATOM 0 HA ASN A 16 1.849 -1.721 -0.883 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.502 -1.381 -0.190 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.646 -3.078 0.223 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.440 -1.914 1.029 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.100 -1.624 2.738 1.00 0.00 H new ATOM 252 N TYR A 17 1.575 -4.966 -0.676 1.00 0.00 N ATOM 253 CA TYR A 17 2.256 -6.186 -0.256 1.00 0.00 C ATOM 254 C TYR A 17 3.585 -6.348 -0.990 1.00 0.00 C ATOM 255 O TYR A 17 4.594 -6.725 -0.392 1.00 0.00 O ATOM 256 CB TYR A 17 1.361 -7.401 -0.514 1.00 0.00 C ATOM 257 CG TYR A 17 2.050 -8.731 -0.289 1.00 0.00 C ATOM 258 CD1 TYR A 17 2.627 -9.037 0.936 1.00 0.00 C ATOM 259 CD2 TYR A 17 2.120 -9.677 -1.304 1.00 0.00 C ATOM 260 CE1 TYR A 17 3.257 -10.249 1.145 1.00 0.00 C ATOM 261 CE2 TYR A 17 2.747 -10.892 -1.102 1.00 0.00 C ATOM 262 CZ TYR A 17 3.315 -11.172 0.123 1.00 0.00 C ATOM 263 OH TYR A 17 3.940 -12.381 0.327 1.00 0.00 O ATOM 0 H TYR A 17 0.770 -5.121 -1.283 1.00 0.00 H new ATOM 0 HA TYR A 17 2.462 -6.114 0.812 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.488 -7.341 0.136 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.998 -7.361 -1.541 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.583 -8.316 1.739 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.678 -9.460 -2.265 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.701 -10.472 2.104 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.792 -11.619 -1.900 1.00 0.00 H new ATOM 0 HH TYR A 17 4.902 -12.283 0.169 1.00 0.00 H new ATOM 273 N GLN A 18 3.575 -6.068 -2.287 1.00 0.00 N ATOM 274 CA GLN A 18 4.775 -6.189 -3.108 1.00 0.00 C ATOM 275 C GLN A 18 5.917 -5.337 -2.556 1.00 0.00 C ATOM 276 O GLN A 18 7.088 -5.624 -2.801 1.00 0.00 O ATOM 277 CB GLN A 18 4.468 -5.782 -4.552 1.00 0.00 C ATOM 278 CG GLN A 18 4.428 -6.954 -5.518 1.00 0.00 C ATOM 279 CD GLN A 18 3.020 -7.456 -5.769 1.00 0.00 C ATOM 280 OE1 GLN A 18 2.369 -7.057 -6.735 1.00 0.00 O ATOM 281 NE2 GLN A 18 2.541 -8.336 -4.897 1.00 0.00 N ATOM 0 H GLN A 18 2.748 -5.755 -2.795 1.00 0.00 H new ATOM 0 HA GLN A 18 5.092 -7.232 -3.086 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.508 -5.266 -4.579 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.222 -5.070 -4.888 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.877 -6.655 -6.465 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.034 -7.768 -5.121 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.115 -8.639 -4.111 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.599 -8.709 -5.014 1.00 0.00 H new ATOM 290 N LEU A 19 5.571 -4.289 -1.816 1.00 0.00 N ATOM 291 CA LEU A 19 6.573 -3.400 -1.240 1.00 0.00 C ATOM 292 C LEU A 19 6.856 -3.762 0.214 1.00 0.00 C ATOM 293 O LEU A 19 8.011 -3.885 0.616 1.00 0.00 O ATOM 294 CB LEU A 19 6.109 -1.946 -1.333 1.00 0.00 C ATOM 295 CG LEU A 19 5.630 -1.503 -2.716 1.00 0.00 C ATOM 296 CD1 LEU A 19 5.137 -0.065 -2.672 1.00 0.00 C ATOM 297 CD2 LEU A 19 6.745 -1.653 -3.742 1.00 0.00 C ATOM 0 H LEU A 19 4.607 -4.035 -1.601 1.00 0.00 H new ATOM 0 HA LEU A 19 7.495 -3.519 -1.810 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.299 -1.793 -0.619 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.931 -1.299 -1.026 1.00 0.00 H new ATOM 0 HG LEU A 19 4.800 -2.144 -3.014 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.800 0.235 -3.664 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.309 0.014 -1.968 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.949 0.588 -2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.385 -1.333 -4.720 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.595 -1.037 -3.449 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.054 -2.697 -3.793 1.00 0.00 H new ATOM 309 N GLU A 20 5.797 -3.929 1.000 1.00 0.00 N ATOM 310 CA GLU A 20 5.936 -4.274 2.413 1.00 0.00 C ATOM 311 C GLU A 20 6.891 -5.450 2.603 1.00 0.00 C ATOM 312 O GLU A 20 7.538 -5.574 3.643 1.00 0.00 O ATOM 313 CB GLU A 20 4.570 -4.611 3.012 1.00 0.00 C ATOM 314 CG GLU A 20 4.389 -4.106 4.435 1.00 0.00 C ATOM 315 CD GLU A 20 3.026 -3.480 4.661 1.00 0.00 C ATOM 316 OE1 GLU A 20 2.831 -2.319 4.245 1.00 0.00 O ATOM 317 OE2 GLU A 20 2.156 -4.150 5.256 1.00 0.00 O ATOM 0 H GLU A 20 4.832 -3.831 0.683 1.00 0.00 H new ATOM 0 HA GLU A 20 6.352 -3.409 2.930 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.790 -4.183 2.382 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.433 -5.692 2.999 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.525 -4.934 5.131 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.164 -3.372 4.658 1.00 0.00 H new ATOM 324 N GLN A 21 6.970 -6.313 1.595 1.00 0.00 N ATOM 325 CA GLN A 21 7.844 -7.479 1.654 1.00 0.00 C ATOM 326 C GLN A 21 9.250 -7.137 1.168 1.00 0.00 C ATOM 327 O GLN A 21 10.232 -7.727 1.616 1.00 0.00 O ATOM 328 CB GLN A 21 7.263 -8.620 0.815 1.00 0.00 C ATOM 329 CG GLN A 21 7.070 -9.910 1.594 1.00 0.00 C ATOM 330 CD GLN A 21 7.179 -11.142 0.717 1.00 0.00 C ATOM 331 OE1 GLN A 21 6.403 -11.322 -0.221 1.00 0.00 O ATOM 332 NE2 GLN A 21 8.147 -11.999 1.020 1.00 0.00 N ATOM 0 H GLN A 21 6.440 -6.227 0.728 1.00 0.00 H new ATOM 0 HA GLN A 21 7.910 -7.798 2.694 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.303 -8.306 0.405 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.924 -8.811 -0.030 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.815 -9.966 2.387 1.00 0.00 H new ATOM 0 HG3 GLN A 21 6.092 -9.897 2.076 1.00 0.00 H new ATOM 0 HE21 GLN A 21 8.768 -11.810 1.807 1.00 0.00 H new ATOM 0 HE22 GLN A 21 8.270 -12.847 0.466 1.00 0.00 H new ATOM 341 N GLU A 22 9.339 -6.182 0.247 1.00 0.00 N ATOM 342 CA GLU A 22 10.628 -5.767 -0.298 1.00 0.00 C ATOM 343 C GLU A 22 11.304 -4.751 0.616 1.00 0.00 C ATOM 344 O GLU A 22 12.524 -4.767 0.786 1.00 0.00 O ATOM 345 CB GLU A 22 10.447 -5.172 -1.696 1.00 0.00 C ATOM 346 CG GLU A 22 11.753 -4.753 -2.351 1.00 0.00 C ATOM 347 CD GLU A 22 12.490 -5.919 -2.983 1.00 0.00 C ATOM 348 OE1 GLU A 22 12.055 -6.383 -4.058 1.00 0.00 O ATOM 349 OE2 GLU A 22 13.500 -6.368 -2.402 1.00 0.00 O ATOM 0 H GLU A 22 8.537 -5.682 -0.137 1.00 0.00 H new ATOM 0 HA GLU A 22 11.266 -6.648 -0.366 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.949 -5.904 -2.332 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.788 -4.306 -1.631 1.00 0.00 H new ATOM 0 HG2 GLU A 22 11.548 -4.002 -3.113 1.00 0.00 H new ATOM 0 HG3 GLU A 22 12.395 -4.284 -1.605 1.00 0.00 H new ATOM 356 N VAL A 23 10.503 -3.869 1.201 1.00 0.00 N ATOM 357 CA VAL A 23 11.015 -2.842 2.099 1.00 0.00 C ATOM 358 C VAL A 23 11.625 -3.463 3.351 1.00 0.00 C ATOM 359 O VAL A 23 12.657 -3.007 3.844 1.00 0.00 O ATOM 360 CB VAL A 23 9.905 -1.859 2.518 1.00 0.00 C ATOM 361 CG1 VAL A 23 10.500 -0.636 3.199 1.00 0.00 C ATOM 362 CG2 VAL A 23 9.062 -1.455 1.314 1.00 0.00 C ATOM 0 H VAL A 23 9.492 -3.845 1.069 1.00 0.00 H new ATOM 0 HA VAL A 23 11.785 -2.298 1.552 1.00 0.00 H new ATOM 0 HB VAL A 23 9.254 -2.361 3.234 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.700 0.046 3.487 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.050 -0.946 4.088 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.177 -0.130 2.511 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.284 -0.761 1.631 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.697 -0.973 0.570 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.601 -2.342 0.878 1.00 0.00 H new ATOM 372 N ALA A 24 10.977 -4.506 3.860 1.00 0.00 N ATOM 373 CA ALA A 24 11.452 -5.193 5.054 1.00 0.00 C ATOM 374 C ALA A 24 12.864 -5.734 4.855 1.00 0.00 C ATOM 375 O ALA A 24 13.620 -5.890 5.814 1.00 0.00 O ATOM 376 CB ALA A 24 10.501 -6.320 5.426 1.00 0.00 C ATOM 0 H ALA A 24 10.121 -4.894 3.463 1.00 0.00 H new ATOM 0 HA ALA A 24 11.481 -4.471 5.870 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.867 -6.825 6.320 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.510 -5.910 5.621 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.443 -7.033 4.604 1.00 0.00 H new ATOM 382 N GLN A 25 13.214 -6.020 3.605 1.00 0.00 N ATOM 383 CA GLN A 25 14.535 -6.545 3.283 1.00 0.00 C ATOM 384 C GLN A 25 15.467 -5.429 2.821 1.00 0.00 C ATOM 385 O GLN A 25 16.645 -5.402 3.178 1.00 0.00 O ATOM 386 CB GLN A 25 14.431 -7.619 2.198 1.00 0.00 C ATOM 387 CG GLN A 25 13.296 -8.605 2.424 1.00 0.00 C ATOM 388 CD GLN A 25 13.607 -9.612 3.513 1.00 0.00 C ATOM 389 OE1 GLN A 25 12.996 -9.596 4.582 1.00 0.00 O ATOM 390 NE2 GLN A 25 14.562 -10.496 3.248 1.00 0.00 N ATOM 0 H GLN A 25 12.601 -5.897 2.799 1.00 0.00 H new ATOM 0 HA GLN A 25 14.950 -6.991 4.187 1.00 0.00 H new ATOM 0 HB2 GLN A 25 14.293 -7.135 1.231 1.00 0.00 H new ATOM 0 HB3 GLN A 25 15.372 -8.166 2.149 1.00 0.00 H new ATOM 0 HG2 GLN A 25 12.391 -8.058 2.688 1.00 0.00 H new ATOM 0 HG3 GLN A 25 13.088 -9.134 1.494 1.00 0.00 H new ATOM 0 HE21 GLN A 25 15.043 -10.473 2.349 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.815 -11.198 3.944 1.00 0.00 H new ATOM 399 N LEU A 26 14.933 -4.509 2.022 1.00 0.00 N ATOM 400 CA LEU A 26 15.719 -3.392 1.511 1.00 0.00 C ATOM 401 C LEU A 26 16.282 -2.552 2.654 1.00 0.00 C ATOM 402 O LEU A 26 17.491 -2.533 2.887 1.00 0.00 O ATOM 403 CB LEU A 26 14.864 -2.516 0.593 1.00 0.00 C ATOM 404 CG LEU A 26 14.641 -3.075 -0.813 1.00 0.00 C ATOM 405 CD1 LEU A 26 13.710 -2.171 -1.605 1.00 0.00 C ATOM 406 CD2 LEU A 26 15.970 -3.240 -1.536 1.00 0.00 C ATOM 0 H LEU A 26 13.960 -4.516 1.715 1.00 0.00 H new ATOM 0 HA LEU A 26 16.553 -3.800 0.940 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.893 -2.362 1.064 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.336 -1.537 0.508 1.00 0.00 H new ATOM 0 HG LEU A 26 14.173 -4.055 -0.725 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.563 -2.585 -2.603 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.749 -2.102 -1.095 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.150 -1.177 -1.686 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.794 -3.639 -2.535 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.465 -2.272 -1.614 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.605 -3.928 -0.978 1.00 0.00 H new ATOM 418 N GLU A 27 15.397 -1.858 3.363 1.00 0.00 N ATOM 419 CA GLU A 27 15.805 -1.016 4.481 1.00 0.00 C ATOM 420 C GLU A 27 15.887 -1.827 5.771 1.00 0.00 C ATOM 421 O GLU A 27 15.223 -1.514 6.758 1.00 0.00 O ATOM 422 CB GLU A 27 14.824 0.146 4.655 1.00 0.00 C ATOM 423 CG GLU A 27 13.387 -0.298 4.867 1.00 0.00 C ATOM 424 CD GLU A 27 12.663 0.543 5.900 1.00 0.00 C ATOM 425 OE1 GLU A 27 13.119 1.674 6.170 1.00 0.00 O ATOM 426 OE2 GLU A 27 11.640 0.071 6.439 1.00 0.00 O ATOM 0 H GLU A 27 14.393 -1.862 3.183 1.00 0.00 H new ATOM 0 HA GLU A 27 16.795 -0.616 4.262 1.00 0.00 H new ATOM 0 HB2 GLU A 27 15.138 0.751 5.506 1.00 0.00 H new ATOM 0 HB3 GLU A 27 14.872 0.786 3.774 1.00 0.00 H new ATOM 0 HG2 GLU A 27 12.851 -0.244 3.920 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.376 -1.342 5.181 1.00 0.00 H new ATOM 433 N HIS A 28 16.709 -2.872 5.755 1.00 0.00 N ATOM 434 CA HIS A 28 16.879 -3.728 6.924 1.00 0.00 C ATOM 435 C HIS A 28 17.644 -3.002 8.024 1.00 0.00 C ATOM 436 O HIS A 28 17.267 -3.055 9.196 1.00 0.00 O ATOM 437 CB HIS A 28 17.613 -5.013 6.538 1.00 0.00 C ATOM 438 CG HIS A 28 17.512 -6.093 7.570 1.00 0.00 C ATOM 439 ND1 HIS A 28 16.323 -6.640 7.996 1.00 0.00 N ATOM 440 CD2 HIS A 28 18.488 -6.729 8.267 1.00 0.00 C ATOM 441 CE1 HIS A 28 16.605 -7.570 8.919 1.00 0.00 C ATOM 442 NE2 HIS A 28 17.905 -7.664 9.119 1.00 0.00 N ATOM 0 H HIS A 28 17.267 -3.146 4.946 1.00 0.00 H new ATOM 0 HA HIS A 28 15.890 -3.983 7.303 1.00 0.00 H new ATOM 0 HB2 HIS A 28 17.209 -5.383 5.596 1.00 0.00 H new ATOM 0 HB3 HIS A 28 18.665 -4.783 6.366 1.00 0.00 H new ATOM 0 HD2 HIS A 28 19.547 -6.540 8.175 1.00 0.00 H new ATOM 0 HE1 HIS A 28 15.864 -8.165 9.432 1.00 0.00 H new ATOM 0 HE2 HIS A 28 18.385 -8.292 9.764 1.00 0.00 H new ATOM 450 N GLU A 29 18.721 -2.323 7.642 1.00 0.00 N ATOM 451 CA GLU A 29 19.538 -1.586 8.599 1.00 0.00 C ATOM 452 C GLU A 29 18.864 -0.278 8.998 1.00 0.00 C ATOM 453 O GLU A 29 18.447 -0.107 10.143 1.00 0.00 O ATOM 454 CB GLU A 29 20.921 -1.301 8.008 1.00 0.00 C ATOM 455 CG GLU A 29 21.916 -0.760 9.022 1.00 0.00 C ATOM 456 CD GLU A 29 21.709 0.714 9.313 1.00 0.00 C ATOM 457 OE1 GLU A 29 21.807 1.524 8.368 1.00 0.00 O ATOM 458 OE2 GLU A 29 21.449 1.056 10.485 1.00 0.00 O ATOM 0 H GLU A 29 19.048 -2.268 6.677 1.00 0.00 H new ATOM 0 HA GLU A 29 19.651 -2.202 9.491 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.318 -2.219 7.576 1.00 0.00 H new ATOM 0 HB3 GLU A 29 20.818 -0.584 7.194 1.00 0.00 H new ATOM 0 HG2 GLU A 29 21.828 -1.326 9.950 1.00 0.00 H new ATOM 0 HG3 GLU A 29 22.929 -0.914 8.650 1.00 0.00 H new ATOM 465 N GLY A 30 18.760 0.644 8.045 1.00 0.00 N ATOM 466 CA GLY A 30 18.136 1.925 8.316 1.00 0.00 C ATOM 467 C GLY A 30 16.813 2.090 7.595 1.00 0.00 C ATOM 468 O GLY A 30 16.751 2.006 6.369 1.00 0.00 O ATOM 0 H GLY A 30 19.097 0.526 7.090 1.00 0.00 H new ATOM 0 HA2 GLY A 30 17.977 2.028 9.389 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.812 2.726 8.016 1.00 0.00 H new HETATM 472 N NH2 A 31 15.748 2.325 8.352 1.00 0.00 N TER 475 NH2 A 31 HETATM 476 C ACE B 0 -18.800 -3.636 4.584 1.00 0.00 C HETATM 477 O ACE B 0 -18.375 -3.983 3.483 1.00 0.00 O HETATM 478 CH3 ACE B 0 -18.453 -4.429 5.841 1.00 0.00 C HETATM 0 H1 ACE B 0 -17.924 -3.785 6.543 1.00 0.00 H new HETATM 0 H2 ACE B 0 -19.369 -4.796 6.304 1.00 0.00 H new HETATM 0 H3 ACE B 0 -17.818 -5.274 5.575 1.00 0.00 H new ATOM 482 N GLU B 1 -19.582 -2.573 4.756 1.00 0.00 N ATOM 483 CA GLU B 1 -19.992 -1.734 3.633 1.00 0.00 C ATOM 484 C GLU B 1 -19.008 -0.588 3.395 1.00 0.00 C ATOM 485 O GLU B 1 -17.847 -0.661 3.799 1.00 0.00 O ATOM 486 CB GLU B 1 -21.403 -1.186 3.877 1.00 0.00 C ATOM 487 CG GLU B 1 -22.365 -2.209 4.461 1.00 0.00 C ATOM 488 CD GLU B 1 -23.709 -2.213 3.760 1.00 0.00 C ATOM 489 OE1 GLU B 1 -24.162 -1.128 3.338 1.00 0.00 O ATOM 490 OE2 GLU B 1 -24.311 -3.301 3.636 1.00 0.00 O ATOM 0 H GLU B 1 -19.944 -2.273 5.661 1.00 0.00 H new ATOM 0 HA GLU B 1 -19.997 -2.353 2.736 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -21.340 -0.333 4.553 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -21.808 -0.817 2.935 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -21.920 -3.202 4.391 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -22.513 -2.000 5.520 1.00 0.00 H new ATOM 497 N VAL B 2 -19.487 0.463 2.721 1.00 0.00 N ATOM 498 CA VAL B 2 -18.671 1.635 2.397 1.00 0.00 C ATOM 499 C VAL B 2 -17.653 1.965 3.488 1.00 0.00 C ATOM 500 O VAL B 2 -16.504 1.550 3.412 1.00 0.00 O ATOM 501 CB VAL B 2 -19.546 2.881 2.124 1.00 0.00 C ATOM 502 CG1 VAL B 2 -19.838 3.012 0.636 1.00 0.00 C ATOM 503 CG2 VAL B 2 -20.843 2.825 2.922 1.00 0.00 C ATOM 0 H VAL B 2 -20.449 0.524 2.386 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.126 1.371 1.491 1.00 0.00 H new ATOM 0 HB VAL B 2 -18.990 3.761 2.447 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.455 3.894 0.462 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -18.901 3.111 0.089 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -20.368 2.125 0.290 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.439 3.713 2.711 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -21.406 1.935 2.640 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -20.614 2.787 3.987 1.00 0.00 H new ATOM 513 N GLN B 3 -18.078 2.715 4.492 1.00 0.00 N ATOM 514 CA GLN B 3 -17.193 3.106 5.586 1.00 0.00 C ATOM 515 C GLN B 3 -16.437 1.906 6.147 1.00 0.00 C ATOM 516 O GLN B 3 -15.343 2.048 6.690 1.00 0.00 O ATOM 517 CB GLN B 3 -17.986 3.796 6.697 1.00 0.00 C ATOM 518 CG GLN B 3 -18.942 2.872 7.432 1.00 0.00 C ATOM 519 CD GLN B 3 -19.315 3.391 8.806 1.00 0.00 C ATOM 520 OE1 GLN B 3 -18.486 3.971 9.509 1.00 0.00 O ATOM 521 NE2 GLN B 3 -20.566 3.184 9.197 1.00 0.00 N ATOM 0 H GLN B 3 -19.032 3.068 4.575 1.00 0.00 H new ATOM 0 HA GLN B 3 -16.462 3.808 5.185 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -17.288 4.227 7.415 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -18.552 4.622 6.267 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -19.847 2.745 6.838 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -18.485 1.887 7.532 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -21.219 2.699 8.582 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -20.875 3.510 10.113 1.00 0.00 H new ATOM 530 N ALA B 4 -17.028 0.727 6.011 1.00 0.00 N ATOM 531 CA ALA B 4 -16.403 -0.495 6.504 1.00 0.00 C ATOM 532 C ALA B 4 -15.223 -0.906 5.627 1.00 0.00 C ATOM 533 O ALA B 4 -14.302 -1.584 6.086 1.00 0.00 O ATOM 534 CB ALA B 4 -17.425 -1.617 6.577 1.00 0.00 C ATOM 0 H ALA B 4 -17.935 0.590 5.566 1.00 0.00 H new ATOM 0 HA ALA B 4 -16.022 -0.298 7.506 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -16.945 -2.523 6.947 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -18.231 -1.332 7.253 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.834 -1.802 5.584 1.00 0.00 H new ATOM 540 N LEU B 5 -15.253 -0.486 4.367 1.00 0.00 N ATOM 541 CA LEU B 5 -14.185 -0.799 3.422 1.00 0.00 C ATOM 542 C LEU B 5 -13.424 0.472 3.075 1.00 0.00 C ATOM 543 O LEU B 5 -12.195 0.524 3.126 1.00 0.00 O ATOM 544 CB LEU B 5 -14.770 -1.418 2.152 1.00 0.00 C ATOM 545 CG LEU B 5 -14.891 -2.943 2.159 1.00 0.00 C ATOM 546 CD1 LEU B 5 -16.066 -3.385 1.302 1.00 0.00 C ATOM 547 CD2 LEU B 5 -13.603 -3.581 1.662 1.00 0.00 C ATOM 0 H LEU B 5 -16.009 0.075 3.974 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.503 -1.516 3.879 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.760 -0.993 1.984 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.149 -1.124 1.306 1.00 0.00 H new ATOM 0 HG LEU B 5 -15.066 -3.271 3.184 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.139 -4.472 1.317 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -16.986 -2.954 1.696 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.917 -3.046 0.277 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -13.706 -4.666 1.673 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.400 -3.247 0.645 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -12.778 -3.288 2.311 1.00 0.00 H new ATOM 559 N LYS B 6 -14.189 1.497 2.739 1.00 0.00 N ATOM 560 CA LYS B 6 -13.658 2.804 2.390 1.00 0.00 C ATOM 561 C LYS B 6 -12.547 3.227 3.354 1.00 0.00 C ATOM 562 O LYS B 6 -11.613 3.930 2.968 1.00 0.00 O ATOM 563 CB LYS B 6 -14.806 3.817 2.424 1.00 0.00 C ATOM 564 CG LYS B 6 -14.358 5.271 2.403 1.00 0.00 C ATOM 565 CD LYS B 6 -15.079 6.063 1.323 1.00 0.00 C ATOM 566 CE LYS B 6 -16.399 6.620 1.829 1.00 0.00 C ATOM 567 NZ LYS B 6 -17.331 5.541 2.257 1.00 0.00 N ATOM 0 H LYS B 6 -15.207 1.445 2.700 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.223 2.761 1.392 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.459 3.638 1.570 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -15.401 3.645 3.321 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -14.548 5.725 3.376 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -13.282 5.319 2.233 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -14.443 6.881 0.985 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -15.260 5.422 0.460 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -16.212 7.291 2.667 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.867 7.213 1.044 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -18.294 5.925 2.336 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -17.320 4.774 1.555 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.030 5.169 3.180 1.00 0.00 H new ATOM 581 N LYS B 7 -12.661 2.798 4.608 1.00 0.00 N ATOM 582 CA LYS B 7 -11.671 3.138 5.625 1.00 0.00 C ATOM 583 C LYS B 7 -10.554 2.099 5.682 1.00 0.00 C ATOM 584 O LYS B 7 -9.410 2.425 6.000 1.00 0.00 O ATOM 585 CB LYS B 7 -12.339 3.259 6.997 1.00 0.00 C ATOM 586 CG LYS B 7 -12.655 4.693 7.396 1.00 0.00 C ATOM 587 CD LYS B 7 -14.154 4.927 7.517 1.00 0.00 C ATOM 588 CE LYS B 7 -14.699 5.692 6.322 1.00 0.00 C ATOM 589 NZ LYS B 7 -15.685 6.730 6.728 1.00 0.00 N ATOM 0 H LYS B 7 -13.428 2.215 4.944 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.231 4.097 5.353 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -13.262 2.679 6.995 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.687 2.817 7.750 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -12.173 4.921 8.347 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -12.239 5.377 6.656 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -14.667 3.969 7.601 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -14.364 5.482 8.431 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -13.875 6.164 5.787 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -15.171 4.995 5.630 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -16.032 7.228 5.884 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -16.484 6.278 7.216 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -15.229 7.411 7.369 1.00 0.00 H new ATOM 603 N ARG B 8 -10.887 0.849 5.379 1.00 0.00 N ATOM 604 CA ARG B 8 -9.901 -0.225 5.407 1.00 0.00 C ATOM 605 C ARG B 8 -8.940 -0.127 4.220 1.00 0.00 C ATOM 606 O ARG B 8 -7.870 -0.737 4.229 1.00 0.00 O ATOM 607 CB ARG B 8 -10.599 -1.592 5.444 1.00 0.00 C ATOM 608 CG ARG B 8 -10.937 -2.175 4.079 1.00 0.00 C ATOM 609 CD ARG B 8 -11.579 -3.548 4.212 1.00 0.00 C ATOM 610 NE ARG B 8 -10.883 -4.561 3.424 1.00 0.00 N ATOM 611 CZ ARG B 8 -9.810 -5.224 3.850 1.00 0.00 C ATOM 612 NH1 ARG B 8 -9.295 -4.974 5.047 1.00 0.00 N ATOM 613 NH2 ARG B 8 -9.245 -6.140 3.073 1.00 0.00 N ATOM 0 H ARG B 8 -11.827 0.555 5.113 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.308 -0.119 6.316 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -9.959 -2.296 5.976 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.519 -1.499 6.021 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -11.614 -1.503 3.551 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -10.031 -2.251 3.478 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -11.583 -3.845 5.261 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -12.620 -3.493 3.892 1.00 0.00 H new ATOM 0 HE ARG B 8 -11.240 -4.773 2.492 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -9.721 -4.269 5.649 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -8.473 -5.487 5.366 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.633 -6.336 2.150 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -8.423 -6.648 3.399 1.00 0.00 H new ATOM 627 N VAL B 9 -9.319 0.650 3.208 1.00 0.00 N ATOM 628 CA VAL B 9 -8.477 0.831 2.030 1.00 0.00 C ATOM 629 C VAL B 9 -7.300 1.747 2.351 1.00 0.00 C ATOM 630 O VAL B 9 -6.146 1.407 2.091 1.00 0.00 O ATOM 631 CB VAL B 9 -9.272 1.425 0.847 1.00 0.00 C ATOM 632 CG1 VAL B 9 -8.362 1.692 -0.348 1.00 0.00 C ATOM 633 CG2 VAL B 9 -10.412 0.499 0.454 1.00 0.00 C ATOM 0 H VAL B 9 -10.201 1.162 3.181 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.110 -0.154 1.742 1.00 0.00 H new ATOM 0 HB VAL B 9 -9.693 2.378 1.168 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -8.949 2.110 -1.166 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -7.583 2.399 -0.062 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -7.903 0.758 -0.671 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -10.962 0.933 -0.381 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.009 -0.470 0.159 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.084 0.369 1.302 1.00 0.00 H new ATOM 643 N GLN B 10 -7.603 2.913 2.914 1.00 0.00 N ATOM 644 CA GLN B 10 -6.571 3.883 3.267 1.00 0.00 C ATOM 645 C GLN B 10 -5.448 3.225 4.060 1.00 0.00 C ATOM 646 O GLN B 10 -4.296 3.652 3.993 1.00 0.00 O ATOM 647 CB GLN B 10 -7.177 5.034 4.074 1.00 0.00 C ATOM 648 CG GLN B 10 -7.855 4.586 5.358 1.00 0.00 C ATOM 649 CD GLN B 10 -7.736 5.612 6.469 1.00 0.00 C ATOM 650 OE1 GLN B 10 -8.737 6.031 7.052 1.00 0.00 O ATOM 651 NE2 GLN B 10 -6.509 6.024 6.766 1.00 0.00 N ATOM 0 H GLN B 10 -8.554 3.209 3.135 1.00 0.00 H new ATOM 0 HA GLN B 10 -6.151 4.278 2.342 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -6.391 5.749 4.318 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -7.903 5.559 3.453 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -8.909 4.392 5.159 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -7.414 3.645 5.688 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -5.708 5.650 6.257 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -6.367 6.715 7.503 1.00 0.00 H new ATOM 660 N ALA B 11 -5.789 2.182 4.810 1.00 0.00 N ATOM 661 CA ALA B 11 -4.808 1.465 5.614 1.00 0.00 C ATOM 662 C ALA B 11 -3.790 0.737 4.738 1.00 0.00 C ATOM 663 O ALA B 11 -2.698 0.401 5.194 1.00 0.00 O ATOM 664 CB ALA B 11 -5.506 0.482 6.541 1.00 0.00 C ATOM 0 H ALA B 11 -6.738 1.815 4.877 1.00 0.00 H new ATOM 0 HA ALA B 11 -4.267 2.198 6.213 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -4.762 -0.048 7.136 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -6.182 1.023 7.203 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.075 -0.235 5.949 1.00 0.00 H new ATOM 670 N LEU B 12 -4.153 0.496 3.482 1.00 0.00 N ATOM 671 CA LEU B 12 -3.263 -0.194 2.552 1.00 0.00 C ATOM 672 C LEU B 12 -2.398 0.804 1.788 1.00 0.00 C ATOM 673 O LEU B 12 -1.194 0.605 1.627 1.00 0.00 O ATOM 674 CB LEU B 12 -4.066 -1.044 1.558 1.00 0.00 C ATOM 675 CG LEU B 12 -5.372 -1.635 2.098 1.00 0.00 C ATOM 676 CD1 LEU B 12 -6.360 -1.866 0.965 1.00 0.00 C ATOM 677 CD2 LEU B 12 -5.103 -2.935 2.841 1.00 0.00 C ATOM 0 H LEU B 12 -5.053 0.766 3.085 1.00 0.00 H new ATOM 0 HA LEU B 12 -2.617 -0.848 3.137 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -4.298 -0.431 0.687 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -3.433 -1.862 1.212 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.808 -0.922 2.798 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -7.282 -2.286 1.366 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -6.577 -0.918 0.473 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -5.930 -2.560 0.243 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -6.042 -3.340 3.217 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -4.644 -3.654 2.162 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -4.430 -2.744 3.677 1.00 0.00 H new ATOM 689 N LYS B 13 -3.027 1.874 1.313 1.00 0.00 N ATOM 690 CA LYS B 13 -2.324 2.904 0.555 1.00 0.00 C ATOM 691 C LYS B 13 -1.585 3.871 1.476 1.00 0.00 C ATOM 692 O LYS B 13 -0.606 4.497 1.071 1.00 0.00 O ATOM 693 CB LYS B 13 -3.305 3.672 -0.334 1.00 0.00 C ATOM 694 CG LYS B 13 -4.474 4.272 0.427 1.00 0.00 C ATOM 695 CD LYS B 13 -4.277 5.759 0.659 1.00 0.00 C ATOM 696 CE LYS B 13 -5.390 6.579 0.029 1.00 0.00 C ATOM 697 NZ LYS B 13 -4.915 7.922 -0.405 1.00 0.00 N ATOM 0 H LYS B 13 -4.024 2.051 1.440 1.00 0.00 H new ATOM 0 HA LYS B 13 -1.585 2.407 -0.073 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -2.769 4.470 -0.847 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.689 3.000 -1.102 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.396 4.108 -0.131 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.586 3.764 1.385 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.240 5.958 1.730 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -3.318 6.068 0.244 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -5.795 6.043 -0.829 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -6.204 6.696 0.744 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -5.705 8.449 -0.829 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -4.552 8.445 0.418 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -4.156 7.812 -1.107 1.00 0.00 H new ATOM 711 N ALA B 14 -2.051 3.990 2.717 1.00 0.00 N ATOM 712 CA ALA B 14 -1.420 4.884 3.685 1.00 0.00 C ATOM 713 C ALA B 14 0.070 4.585 3.813 1.00 0.00 C ATOM 714 O ALA B 14 0.907 5.477 3.674 1.00 0.00 O ATOM 715 CB ALA B 14 -2.098 4.767 5.041 1.00 0.00 C ATOM 0 H ALA B 14 -2.859 3.481 3.075 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.535 5.906 3.323 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.614 5.440 5.749 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.150 5.035 4.946 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.016 3.742 5.401 1.00 0.00 H new ATOM 721 N ARG B 15 0.391 3.324 4.075 1.00 0.00 N ATOM 722 CA ARG B 15 1.778 2.902 4.217 1.00 0.00 C ATOM 723 C ARG B 15 2.402 2.641 2.850 1.00 0.00 C ATOM 724 O ARG B 15 3.550 3.006 2.602 1.00 0.00 O ATOM 725 CB ARG B 15 1.866 1.643 5.079 1.00 0.00 C ATOM 726 CG ARG B 15 3.218 1.459 5.748 1.00 0.00 C ATOM 727 CD ARG B 15 3.446 2.497 6.834 1.00 0.00 C ATOM 728 NE ARG B 15 2.401 2.459 7.854 1.00 0.00 N ATOM 729 CZ ARG B 15 2.344 3.295 8.889 1.00 0.00 C ATOM 730 NH1 ARG B 15 3.270 4.233 9.046 1.00 0.00 N ATOM 731 NH2 ARG B 15 1.358 3.192 9.770 1.00 0.00 N ATOM 0 H ARG B 15 -0.292 2.575 4.193 1.00 0.00 H new ATOM 0 HA ARG B 15 2.330 3.704 4.706 1.00 0.00 H new ATOM 0 HB2 ARG B 15 1.093 1.683 5.846 1.00 0.00 H new ATOM 0 HB3 ARG B 15 1.655 0.772 4.458 1.00 0.00 H new ATOM 0 HG2 ARG B 15 3.279 0.460 6.179 1.00 0.00 H new ATOM 0 HG3 ARG B 15 4.008 1.533 5.001 1.00 0.00 H new ATOM 0 HD2 ARG B 15 4.416 2.326 7.302 1.00 0.00 H new ATOM 0 HD3 ARG B 15 3.479 3.490 6.386 1.00 0.00 H new ATOM 0 HE ARG B 15 1.672 1.751 7.768 1.00 0.00 H new ATOM 0 HH11 ARG B 15 4.031 4.316 8.372 1.00 0.00 H new ATOM 0 HH12 ARG B 15 3.221 4.870 9.841 1.00 0.00 H new ATOM 0 HH21 ARG B 15 0.644 2.473 9.655 1.00 0.00 H new ATOM 0 HH22 ARG B 15 1.314 3.832 10.563 1.00 0.00 H new ATOM 745 N ASN B 16 1.634 2.008 1.968 1.00 0.00 N ATOM 746 CA ASN B 16 2.106 1.695 0.623 1.00 0.00 C ATOM 747 C ASN B 16 2.593 2.950 -0.091 1.00 0.00 C ATOM 748 O ASN B 16 3.686 2.970 -0.656 1.00 0.00 O ATOM 749 CB ASN B 16 0.990 1.037 -0.187 1.00 0.00 C ATOM 750 CG ASN B 16 1.439 0.639 -1.580 1.00 0.00 C ATOM 751 OD1 ASN B 16 2.571 0.197 -1.777 1.00 0.00 O ATOM 752 ND2 ASN B 16 0.551 0.792 -2.556 1.00 0.00 N ATOM 0 H ASN B 16 0.681 1.701 2.161 1.00 0.00 H new ATOM 0 HA ASN B 16 2.943 1.002 0.711 1.00 0.00 H new ATOM 0 HB2 ASN B 16 0.634 0.153 0.343 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.147 1.724 -0.263 1.00 0.00 H new ATOM 0 HD21 ASN B 16 0.797 0.539 -3.513 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.377 1.162 -2.348 1.00 0.00 H new ATOM 759 N TYR B 17 1.775 3.998 -0.061 1.00 0.00 N ATOM 760 CA TYR B 17 2.128 5.258 -0.706 1.00 0.00 C ATOM 761 C TYR B 17 3.513 5.723 -0.262 1.00 0.00 C ATOM 762 O TYR B 17 4.244 6.350 -1.028 1.00 0.00 O ATOM 763 CB TYR B 17 1.086 6.335 -0.385 1.00 0.00 C ATOM 764 CG TYR B 17 1.492 7.723 -0.831 1.00 0.00 C ATOM 765 CD1 TYR B 17 1.955 7.952 -2.121 1.00 0.00 C ATOM 766 CD2 TYR B 17 1.418 8.803 0.040 1.00 0.00 C ATOM 767 CE1 TYR B 17 2.331 9.216 -2.531 1.00 0.00 C ATOM 768 CE2 TYR B 17 1.792 10.071 -0.363 1.00 0.00 C ATOM 769 CZ TYR B 17 2.248 10.273 -1.649 1.00 0.00 C ATOM 770 OH TYR B 17 2.621 11.534 -2.053 1.00 0.00 O ATOM 0 H TYR B 17 0.866 4.000 0.402 1.00 0.00 H new ATOM 0 HA TYR B 17 2.145 5.094 -1.783 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.143 6.070 -0.863 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.906 6.346 0.690 1.00 0.00 H new ATOM 0 HD1 TYR B 17 2.022 7.127 -2.815 1.00 0.00 H new ATOM 0 HD2 TYR B 17 1.063 8.649 1.048 1.00 0.00 H new ATOM 0 HE1 TYR B 17 2.688 9.376 -3.538 1.00 0.00 H new ATOM 0 HE2 TYR B 17 1.727 10.900 0.326 1.00 0.00 H new ATOM 0 HH TYR B 17 2.500 12.164 -1.312 1.00 0.00 H new ATOM 780 N ALA B 18 3.863 5.410 0.980 1.00 0.00 N ATOM 781 CA ALA B 18 5.158 5.794 1.527 1.00 0.00 C ATOM 782 C ALA B 18 6.266 4.898 0.990 1.00 0.00 C ATOM 783 O ALA B 18 7.328 5.382 0.597 1.00 0.00 O ATOM 784 CB ALA B 18 5.127 5.744 3.047 1.00 0.00 C ATOM 0 H ALA B 18 3.268 4.892 1.627 1.00 0.00 H new ATOM 0 HA ALA B 18 5.368 6.817 1.213 1.00 0.00 H new ATOM 0 HB1 ALA B 18 6.101 6.033 3.441 1.00 0.00 H new ATOM 0 HB2 ALA B 18 4.367 6.432 3.418 1.00 0.00 H new ATOM 0 HB3 ALA B 18 4.890 4.731 3.373 1.00 0.00 H new ATOM 790 N LEU B 19 6.015 3.594 0.966 1.00 0.00 N ATOM 791 CA LEU B 19 7.005 2.648 0.465 1.00 0.00 C ATOM 792 C LEU B 19 7.294 2.922 -1.005 1.00 0.00 C ATOM 793 O LEU B 19 8.434 3.160 -1.385 1.00 0.00 O ATOM 794 CB LEU B 19 6.536 1.199 0.637 1.00 0.00 C ATOM 795 CG LEU B 19 5.609 0.936 1.826 1.00 0.00 C ATOM 796 CD1 LEU B 19 5.380 -0.558 2.004 1.00 0.00 C ATOM 797 CD2 LEU B 19 6.180 1.548 3.101 1.00 0.00 C ATOM 0 H LEU B 19 5.143 3.171 1.284 1.00 0.00 H new ATOM 0 HA LEU B 19 7.916 2.782 1.048 1.00 0.00 H new ATOM 0 HB2 LEU B 19 6.023 0.892 -0.274 1.00 0.00 H new ATOM 0 HB3 LEU B 19 7.415 0.562 0.738 1.00 0.00 H new ATOM 0 HG LEU B 19 4.648 1.409 1.622 1.00 0.00 H new ATOM 0 HD11 LEU B 19 4.719 -0.726 2.854 1.00 0.00 H new ATOM 0 HD12 LEU B 19 4.923 -0.966 1.102 1.00 0.00 H new ATOM 0 HD13 LEU B 19 6.334 -1.054 2.183 1.00 0.00 H new ATOM 0 HD21 LEU B 19 5.505 1.349 3.934 1.00 0.00 H new ATOM 0 HD22 LEU B 19 7.155 1.108 3.311 1.00 0.00 H new ATOM 0 HD23 LEU B 19 6.288 2.625 2.971 1.00 0.00 H new ATOM 809 N LYS B 20 6.247 2.895 -1.827 1.00 0.00 N ATOM 810 CA LYS B 20 6.384 3.144 -3.262 1.00 0.00 C ATOM 811 C LYS B 20 7.342 4.302 -3.546 1.00 0.00 C ATOM 812 O LYS B 20 7.985 4.344 -4.595 1.00 0.00 O ATOM 813 CB LYS B 20 5.015 3.445 -3.875 1.00 0.00 C ATOM 814 CG LYS B 20 4.778 2.750 -5.206 1.00 0.00 C ATOM 815 CD LYS B 20 3.337 2.279 -5.341 1.00 0.00 C ATOM 816 CE LYS B 20 2.786 2.555 -6.730 1.00 0.00 C ATOM 817 NZ LYS B 20 2.193 3.917 -6.831 1.00 0.00 N ATOM 0 H LYS B 20 5.292 2.703 -1.524 1.00 0.00 H new ATOM 0 HA LYS B 20 6.800 2.244 -3.715 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.238 3.143 -3.173 1.00 0.00 H new ATOM 0 HB3 LYS B 20 4.917 4.522 -4.014 1.00 0.00 H new ATOM 0 HG2 LYS B 20 5.017 3.433 -6.022 1.00 0.00 H new ATOM 0 HG3 LYS B 20 5.451 1.897 -5.297 1.00 0.00 H new ATOM 0 HD2 LYS B 20 3.282 1.210 -5.133 1.00 0.00 H new ATOM 0 HD3 LYS B 20 2.718 2.781 -4.597 1.00 0.00 H new ATOM 0 HE2 LYS B 20 3.585 2.451 -7.465 1.00 0.00 H new ATOM 0 HE3 LYS B 20 2.029 1.810 -6.975 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 1.828 4.066 -7.793 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 1.414 4.008 -6.148 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 2.922 4.629 -6.622 1.00 0.00 H new ATOM 831 N GLN B 21 7.426 5.241 -2.609 1.00 0.00 N ATOM 832 CA GLN B 21 8.296 6.401 -2.763 1.00 0.00 C ATOM 833 C GLN B 21 9.727 6.099 -2.311 1.00 0.00 C ATOM 834 O GLN B 21 10.688 6.528 -2.950 1.00 0.00 O ATOM 835 CB GLN B 21 7.732 7.584 -1.971 1.00 0.00 C ATOM 836 CG GLN B 21 8.629 8.811 -1.975 1.00 0.00 C ATOM 837 CD GLN B 21 7.874 10.087 -1.662 1.00 0.00 C ATOM 838 OE1 GLN B 21 7.176 10.636 -2.514 1.00 0.00 O ATOM 839 NE2 GLN B 21 8.009 10.567 -0.430 1.00 0.00 N ATOM 0 H GLN B 21 6.902 5.221 -1.734 1.00 0.00 H new ATOM 0 HA GLN B 21 8.331 6.655 -3.822 1.00 0.00 H new ATOM 0 HB2 GLN B 21 6.760 7.855 -2.384 1.00 0.00 H new ATOM 0 HB3 GLN B 21 7.564 7.272 -0.940 1.00 0.00 H new ATOM 0 HG2 GLN B 21 9.426 8.676 -1.244 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.105 8.905 -2.951 1.00 0.00 H new ATOM 0 HE21 GLN B 21 8.598 10.080 0.245 1.00 0.00 H new ATOM 0 HE22 GLN B 21 7.524 11.422 -0.160 1.00 0.00 H new ATOM 848 N LYS B 22 9.865 5.377 -1.201 1.00 0.00 N ATOM 849 CA LYS B 22 11.185 5.043 -0.663 1.00 0.00 C ATOM 850 C LYS B 22 11.720 3.721 -1.218 1.00 0.00 C ATOM 851 O LYS B 22 12.930 3.556 -1.372 1.00 0.00 O ATOM 852 CB LYS B 22 11.127 4.974 0.863 1.00 0.00 C ATOM 853 CG LYS B 22 10.106 3.976 1.386 1.00 0.00 C ATOM 854 CD LYS B 22 10.754 2.912 2.258 1.00 0.00 C ATOM 855 CE LYS B 22 11.092 3.451 3.639 1.00 0.00 C ATOM 856 NZ LYS B 22 9.870 3.815 4.408 1.00 0.00 N ATOM 0 H LYS B 22 9.083 5.012 -0.657 1.00 0.00 H new ATOM 0 HA LYS B 22 11.869 5.833 -0.974 1.00 0.00 H new ATOM 0 HB2 LYS B 22 12.113 4.707 1.245 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.890 5.963 1.255 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.344 4.503 1.960 1.00 0.00 H new ATOM 0 HG3 LYS B 22 9.600 3.500 0.546 1.00 0.00 H new ATOM 0 HD2 LYS B 22 10.081 2.060 2.354 1.00 0.00 H new ATOM 0 HD3 LYS B 22 11.662 2.549 1.776 1.00 0.00 H new ATOM 0 HE2 LYS B 22 11.659 2.702 4.192 1.00 0.00 H new ATOM 0 HE3 LYS B 22 11.733 4.327 3.540 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 10.092 3.834 5.424 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 9.538 4.754 4.109 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 9.125 3.112 4.229 1.00 0.00 H new ATOM 870 N VAL B 23 10.817 2.783 -1.502 1.00 0.00 N ATOM 871 CA VAL B 23 11.197 1.467 -2.026 1.00 0.00 C ATOM 872 C VAL B 23 12.344 1.568 -3.031 1.00 0.00 C ATOM 873 O VAL B 23 13.397 0.957 -2.847 1.00 0.00 O ATOM 874 CB VAL B 23 9.999 0.758 -2.697 1.00 0.00 C ATOM 875 CG1 VAL B 23 10.437 -0.550 -3.343 1.00 0.00 C ATOM 876 CG2 VAL B 23 8.892 0.507 -1.684 1.00 0.00 C ATOM 0 H VAL B 23 9.812 2.909 -1.378 1.00 0.00 H new ATOM 0 HA VAL B 23 11.528 0.879 -1.170 1.00 0.00 H new ATOM 0 HB VAL B 23 9.611 1.411 -3.479 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.577 -1.031 -3.809 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.194 -0.346 -4.101 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.854 -1.210 -2.582 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.057 0.007 -2.174 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.271 -0.124 -0.880 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.554 1.458 -1.271 1.00 0.00 H new ATOM 886 N GLN B 24 12.133 2.339 -4.092 1.00 0.00 N ATOM 887 CA GLN B 24 13.152 2.513 -5.118 1.00 0.00 C ATOM 888 C GLN B 24 14.407 3.152 -4.535 1.00 0.00 C ATOM 889 O GLN B 24 15.523 2.841 -4.949 1.00 0.00 O ATOM 890 CB GLN B 24 12.613 3.370 -6.265 1.00 0.00 C ATOM 891 CG GLN B 24 12.046 4.705 -5.811 1.00 0.00 C ATOM 892 CD GLN B 24 10.792 5.093 -6.571 1.00 0.00 C ATOM 893 OE1 GLN B 24 9.747 4.457 -6.433 1.00 0.00 O ATOM 894 NE2 GLN B 24 10.891 6.142 -7.380 1.00 0.00 N ATOM 0 H GLN B 24 11.268 2.852 -4.263 1.00 0.00 H new ATOM 0 HA GLN B 24 13.414 1.528 -5.504 1.00 0.00 H new ATOM 0 HB2 GLN B 24 13.415 3.550 -6.981 1.00 0.00 H new ATOM 0 HB3 GLN B 24 11.836 2.814 -6.789 1.00 0.00 H new ATOM 0 HG2 GLN B 24 11.821 4.657 -4.746 1.00 0.00 H new ATOM 0 HG3 GLN B 24 12.801 5.480 -5.942 1.00 0.00 H new ATOM 0 HE21 GLN B 24 11.777 6.640 -7.463 1.00 0.00 H new ATOM 0 HE22 GLN B 24 10.081 6.450 -7.918 1.00 0.00 H new ATOM 903 N ALA B 25 14.215 4.044 -3.569 1.00 0.00 N ATOM 904 CA ALA B 25 15.331 4.725 -2.926 1.00 0.00 C ATOM 905 C ALA B 25 16.203 3.741 -2.154 1.00 0.00 C ATOM 906 O ALA B 25 17.431 3.806 -2.212 1.00 0.00 O ATOM 907 CB ALA B 25 14.819 5.818 -2.000 1.00 0.00 C ATOM 0 H ALA B 25 13.297 4.312 -3.215 1.00 0.00 H new ATOM 0 HA ALA B 25 15.944 5.180 -3.704 1.00 0.00 H new ATOM 0 HB1 ALA B 25 15.663 6.319 -1.526 1.00 0.00 H new ATOM 0 HB2 ALA B 25 14.244 6.543 -2.576 1.00 0.00 H new ATOM 0 HB3 ALA B 25 14.182 5.377 -1.233 1.00 0.00 H new ATOM 913 N LEU B 26 15.560 2.827 -1.432 1.00 0.00 N ATOM 914 CA LEU B 26 16.277 1.828 -0.649 1.00 0.00 C ATOM 915 C LEU B 26 17.156 0.963 -1.545 1.00 0.00 C ATOM 916 O LEU B 26 18.377 0.929 -1.389 1.00 0.00 O ATOM 917 CB LEU B 26 15.290 0.949 0.122 1.00 0.00 C ATOM 918 CG LEU B 26 14.276 1.712 0.975 1.00 0.00 C ATOM 919 CD1 LEU B 26 13.346 0.745 1.689 1.00 0.00 C ATOM 920 CD2 LEU B 26 14.992 2.604 1.978 1.00 0.00 C ATOM 0 H LEU B 26 14.544 2.759 -1.374 1.00 0.00 H new ATOM 0 HA LEU B 26 16.918 2.350 0.061 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.748 0.326 -0.590 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.854 0.277 0.769 1.00 0.00 H new ATOM 0 HG LEU B 26 13.676 2.343 0.319 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.631 1.305 2.291 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.810 0.146 0.953 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.929 0.089 2.335 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.257 3.140 2.578 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.615 1.992 2.630 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.618 3.320 1.446 1.00 0.00 H new ATOM 932 N ARG B 27 16.528 0.262 -2.485 1.00 0.00 N ATOM 933 CA ARG B 27 17.255 -0.606 -3.407 1.00 0.00 C ATOM 934 C ARG B 27 18.356 0.162 -4.135 1.00 0.00 C ATOM 935 O ARG B 27 19.360 -0.419 -4.547 1.00 0.00 O ATOM 936 CB ARG B 27 16.295 -1.230 -4.424 1.00 0.00 C ATOM 937 CG ARG B 27 15.392 -0.222 -5.116 1.00 0.00 C ATOM 938 CD ARG B 27 14.041 -0.828 -5.461 1.00 0.00 C ATOM 939 NE ARG B 27 13.578 -0.414 -6.783 1.00 0.00 N ATOM 940 CZ ARG B 27 12.418 -0.790 -7.315 1.00 0.00 C ATOM 941 NH1 ARG B 27 11.597 -1.588 -6.643 1.00 0.00 N ATOM 942 NH2 ARG B 27 12.076 -0.364 -8.524 1.00 0.00 N ATOM 0 H ARG B 27 15.518 0.278 -2.628 1.00 0.00 H new ATOM 0 HA ARG B 27 17.719 -1.399 -2.821 1.00 0.00 H new ATOM 0 HB2 ARG B 27 16.875 -1.761 -5.178 1.00 0.00 H new ATOM 0 HB3 ARG B 27 15.676 -1.971 -3.918 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.249 0.644 -4.469 1.00 0.00 H new ATOM 0 HG3 ARG B 27 15.874 0.136 -6.026 1.00 0.00 H new ATOM 0 HD2 ARG B 27 14.111 -1.915 -5.425 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.308 -0.531 -4.711 1.00 0.00 H new ATOM 0 HE ARG B 27 14.180 0.200 -7.331 1.00 0.00 H new ATOM 0 HH11 ARG B 27 11.854 -1.917 -5.712 1.00 0.00 H new ATOM 0 HH12 ARG B 27 10.709 -1.872 -7.057 1.00 0.00 H new ATOM 0 HH21 ARG B 27 12.702 0.251 -9.044 1.00 0.00 H new ATOM 0 HH22 ARG B 27 11.187 -0.651 -8.933 1.00 0.00 H new ATOM 956 N HIS B 28 18.163 1.468 -4.290 1.00 0.00 N ATOM 957 CA HIS B 28 19.144 2.308 -4.966 1.00 0.00 C ATOM 958 C HIS B 28 20.450 2.363 -4.180 1.00 0.00 C ATOM 959 O HIS B 28 21.532 2.452 -4.759 1.00 0.00 O ATOM 960 CB HIS B 28 18.590 3.722 -5.160 1.00 0.00 C ATOM 961 CG HIS B 28 18.712 4.225 -6.565 1.00 0.00 C ATOM 962 ND1 HIS B 28 18.656 3.414 -7.677 1.00 0.00 N ATOM 963 CD2 HIS B 28 18.887 5.487 -7.031 1.00 0.00 C ATOM 964 CE1 HIS B 28 18.798 4.191 -8.759 1.00 0.00 C ATOM 965 NE2 HIS B 28 18.940 5.458 -8.422 1.00 0.00 N ATOM 0 H HIS B 28 17.338 1.966 -3.957 1.00 0.00 H new ATOM 0 HA HIS B 28 19.349 1.869 -5.942 1.00 0.00 H new ATOM 0 HB2 HIS B 28 17.540 3.735 -4.868 1.00 0.00 H new ATOM 0 HB3 HIS B 28 19.115 4.404 -4.492 1.00 0.00 H new ATOM 0 HD2 HIS B 28 18.972 6.373 -6.420 1.00 0.00 H new ATOM 0 HE1 HIS B 28 18.796 3.827 -9.776 1.00 0.00 H new ATOM 0 HE2 HIS B 28 19.063 6.252 -9.050 1.00 0.00 H new ATOM 973 N LYS B 29 20.340 2.309 -2.856 1.00 0.00 N ATOM 974 CA LYS B 29 21.512 2.352 -1.989 1.00 0.00 C ATOM 975 C LYS B 29 22.045 0.947 -1.720 1.00 0.00 C ATOM 976 O LYS B 29 22.252 0.559 -0.570 1.00 0.00 O ATOM 977 CB LYS B 29 21.169 3.043 -0.667 1.00 0.00 C ATOM 978 CG LYS B 29 22.312 3.867 -0.097 1.00 0.00 C ATOM 979 CD LYS B 29 22.488 3.626 1.395 1.00 0.00 C ATOM 980 CE LYS B 29 22.619 4.932 2.160 1.00 0.00 C ATOM 981 NZ LYS B 29 22.594 4.718 3.634 1.00 0.00 N ATOM 0 H LYS B 29 19.451 2.235 -2.361 1.00 0.00 H new ATOM 0 HA LYS B 29 22.288 2.922 -2.499 1.00 0.00 H new ATOM 0 HB2 LYS B 29 20.305 3.691 -0.818 1.00 0.00 H new ATOM 0 HB3 LYS B 29 20.877 2.288 0.063 1.00 0.00 H new ATOM 0 HG2 LYS B 29 23.236 3.617 -0.618 1.00 0.00 H new ATOM 0 HG3 LYS B 29 22.122 4.925 -0.275 1.00 0.00 H new ATOM 0 HD2 LYS B 29 21.636 3.064 1.777 1.00 0.00 H new ATOM 0 HD3 LYS B 29 23.374 3.014 1.563 1.00 0.00 H new ATOM 0 HE2 LYS B 29 23.550 5.424 1.881 1.00 0.00 H new ATOM 0 HE3 LYS B 29 21.807 5.602 1.877 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 22.686 5.633 4.119 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 21.695 4.271 3.905 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 23.384 4.100 3.908 1.00 0.00 H new ATOM 995 N GLY B 30 22.270 0.191 -2.790 1.00 0.00 N ATOM 996 CA GLY B 30 22.778 -1.160 -2.649 1.00 0.00 C ATOM 997 C GLY B 30 23.417 -1.675 -3.923 1.00 0.00 C ATOM 998 O GLY B 30 24.509 -1.248 -4.296 1.00 0.00 O ATOM 0 H GLY B 30 22.109 0.490 -3.752 1.00 0.00 H new ATOM 0 HA2 GLY B 30 23.510 -1.187 -1.842 1.00 0.00 H new ATOM 0 HA3 GLY B 30 21.962 -1.823 -2.361 1.00 0.00 H new HETATM 1002 N NH2 B 31 22.737 -2.595 -4.598 1.00 0.00 N TER 1005 NH2 B 31