USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 509 hydrogens (10 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 GLN : amide:sc= -1.11 K(o=-1.1,f=-3.5!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.711 K(o=-0.71,f=-0.14) USER MOD Single : A 16 ASN : amide:sc= -4.28! C(o=-4.3!,f=-3.2!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.828 K(o=-0.83,f=-3.1!) USER MOD Single : A 21 GLN : amide:sc= 1.16 K(o=1.2,f=-0.16) USER MOD Single : A 25 GLN : amide:sc= -0.191 X(o=-0.19,f=-0.03) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 3 GLN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : B 6 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.176) USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 16 ASN : amide:sc= -4.93! C(o=-4.9!,f=-7.8!) 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= -0.784 K(o=-0.78,f=0) USER MOD Single : B 22 LYS NZ :NH3+ -118:sc= -8.13! (180deg=-15.4!) USER MOD Single : B 24 GLN : amide:sc= 0 X(o=0,f=0) 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 -20.311 4.691 -6.756 1.00 0.00 C HETATM 2 O ACE A 0 -20.405 3.836 -7.636 1.00 0.00 O HETATM 3 CH3 ACE A 0 -21.521 5.520 -6.339 1.00 0.00 C HETATM 0 H1 ACE A 0 -21.727 5.357 -5.281 1.00 0.00 H new HETATM 0 H2 ACE A 0 -21.315 6.577 -6.510 1.00 0.00 H new HETATM 0 H3 ACE A 0 -22.388 5.220 -6.928 1.00 0.00 H new ATOM 7 N GLU A 1 -19.174 4.950 -6.115 1.00 0.00 N ATOM 8 CA GLU A 1 -17.942 4.228 -6.418 1.00 0.00 C ATOM 9 C GLU A 1 -17.794 2.984 -5.548 1.00 0.00 C ATOM 10 O GLU A 1 -16.683 2.514 -5.307 1.00 0.00 O ATOM 11 CB GLU A 1 -16.735 5.141 -6.220 1.00 0.00 C ATOM 12 CG GLU A 1 -16.405 5.990 -7.436 1.00 0.00 C ATOM 13 CD GLU A 1 -14.916 6.241 -7.586 1.00 0.00 C ATOM 14 OE1 GLU A 1 -14.184 6.078 -6.588 1.00 0.00 O ATOM 15 OE2 GLU A 1 -14.484 6.598 -8.702 1.00 0.00 O ATOM 0 H GLU A 1 -19.081 5.654 -5.383 1.00 0.00 H new ATOM 0 HA GLU A 1 -17.992 3.910 -7.459 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -16.922 5.797 -5.370 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.867 4.532 -5.967 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -16.778 5.495 -8.332 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.925 6.945 -7.360 1.00 0.00 H new ATOM 22 N VAL A 2 -18.920 2.458 -5.086 1.00 0.00 N ATOM 23 CA VAL A 2 -18.934 1.266 -4.244 1.00 0.00 C ATOM 24 C VAL A 2 -17.966 0.202 -4.763 1.00 0.00 C ATOM 25 O VAL A 2 -17.005 -0.160 -4.083 1.00 0.00 O ATOM 26 CB VAL A 2 -20.351 0.666 -4.176 1.00 0.00 C ATOM 27 CG1 VAL A 2 -20.374 -0.582 -3.306 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.342 1.700 -3.663 1.00 0.00 C ATOM 0 H VAL A 2 -19.845 2.841 -5.282 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.617 1.573 -3.247 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.646 0.376 -5.184 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -21.386 -0.985 -3.275 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -19.698 -1.329 -3.723 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -20.054 -0.327 -2.296 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -22.338 1.260 -3.621 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -21.046 2.024 -2.665 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.353 2.558 -4.335 1.00 0.00 H new ATOM 38 N ALA A 3 -18.227 -0.293 -5.969 1.00 0.00 N ATOM 39 CA ALA A 3 -17.378 -1.313 -6.576 1.00 0.00 C ATOM 40 C ALA A 3 -15.935 -0.832 -6.683 1.00 0.00 C ATOM 41 O ALA A 3 -15.003 -1.562 -6.346 1.00 0.00 O ATOM 42 CB ALA A 3 -17.911 -1.695 -7.948 1.00 0.00 C ATOM 0 H ALA A 3 -19.018 -0.005 -6.545 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.394 -2.194 -5.934 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.268 -2.457 -8.389 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -18.923 -2.088 -7.849 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -17.925 -0.815 -8.591 1.00 0.00 H new ATOM 48 N GLN A 4 -15.759 0.399 -7.151 1.00 0.00 N ATOM 49 CA GLN A 4 -14.428 0.980 -7.302 1.00 0.00 C ATOM 50 C GLN A 4 -13.630 0.863 -6.005 1.00 0.00 C ATOM 51 O GLN A 4 -12.401 0.792 -6.024 1.00 0.00 O ATOM 52 CB GLN A 4 -14.535 2.448 -7.723 1.00 0.00 C ATOM 53 CG GLN A 4 -14.144 2.695 -9.171 1.00 0.00 C ATOM 54 CD GLN A 4 -15.106 3.623 -9.886 1.00 0.00 C ATOM 55 OE1 GLN A 4 -16.292 3.674 -9.564 1.00 0.00 O ATOM 56 NE2 GLN A 4 -14.597 4.363 -10.864 1.00 0.00 N ATOM 0 H GLN A 4 -16.522 1.015 -7.433 1.00 0.00 H new ATOM 0 HA GLN A 4 -13.902 0.425 -8.079 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -15.559 2.788 -7.569 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -13.898 3.051 -7.075 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -13.141 3.121 -9.205 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -14.103 1.743 -9.700 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -13.607 4.288 -11.098 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -15.196 5.006 -11.382 1.00 0.00 H new ATOM 65 N LEU A 5 -14.339 0.842 -4.880 1.00 0.00 N ATOM 66 CA LEU A 5 -13.696 0.729 -3.576 1.00 0.00 C ATOM 67 C LEU A 5 -13.570 -0.731 -3.158 1.00 0.00 C ATOM 68 O LEU A 5 -12.628 -1.110 -2.462 1.00 0.00 O ATOM 69 CB LEU A 5 -14.488 1.508 -2.523 1.00 0.00 C ATOM 70 CG LEU A 5 -14.205 3.011 -2.478 1.00 0.00 C ATOM 71 CD1 LEU A 5 -15.163 3.705 -1.523 1.00 0.00 C ATOM 72 CD2 LEU A 5 -12.762 3.270 -2.070 1.00 0.00 C ATOM 0 H LEU A 5 -15.357 0.902 -4.846 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.695 1.154 -3.654 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.552 1.360 -2.708 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.273 1.084 -1.542 1.00 0.00 H new ATOM 0 HG LEU A 5 -14.358 3.421 -3.476 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -14.947 4.773 -1.504 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -16.188 3.548 -1.858 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -15.041 3.292 -0.522 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -12.579 4.344 -2.043 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -12.582 2.846 -1.082 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -12.091 2.805 -2.792 1.00 0.00 H new ATOM 84 N GLU A 6 -14.527 -1.550 -3.587 1.00 0.00 N ATOM 85 CA GLU A 6 -14.521 -2.971 -3.259 1.00 0.00 C ATOM 86 C GLU A 6 -13.239 -3.635 -3.749 1.00 0.00 C ATOM 87 O GLU A 6 -12.670 -4.488 -3.068 1.00 0.00 O ATOM 88 CB GLU A 6 -15.737 -3.665 -3.873 1.00 0.00 C ATOM 89 CG GLU A 6 -17.007 -3.508 -3.052 1.00 0.00 C ATOM 90 CD GLU A 6 -17.232 -4.666 -2.100 1.00 0.00 C ATOM 91 OE1 GLU A 6 -17.255 -5.824 -2.569 1.00 0.00 O ATOM 92 OE2 GLU A 6 -17.385 -4.416 -0.886 1.00 0.00 O ATOM 0 H GLU A 6 -15.315 -1.253 -4.162 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.568 -3.068 -2.174 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.908 -3.263 -4.872 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -15.519 -4.727 -3.989 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.955 -2.580 -2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -17.861 -3.423 -3.724 1.00 0.00 H new ATOM 99 N LYS A 7 -12.789 -3.234 -4.933 1.00 0.00 N ATOM 100 CA LYS A 7 -11.571 -3.789 -5.513 1.00 0.00 C ATOM 101 C LYS A 7 -10.345 -3.027 -5.020 1.00 0.00 C ATOM 102 O LYS A 7 -9.245 -3.576 -4.959 1.00 0.00 O ATOM 103 CB LYS A 7 -11.627 -3.747 -7.045 1.00 0.00 C ATOM 104 CG LYS A 7 -13.034 -3.829 -7.619 1.00 0.00 C ATOM 105 CD LYS A 7 -13.793 -5.035 -7.085 1.00 0.00 C ATOM 106 CE LYS A 7 -13.865 -6.152 -8.115 1.00 0.00 C ATOM 107 NZ LYS A 7 -15.264 -6.416 -8.550 1.00 0.00 N ATOM 0 H LYS A 7 -13.248 -2.528 -5.509 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.493 -4.828 -5.194 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -11.159 -2.825 -7.390 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.036 -4.572 -7.442 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.580 -2.918 -7.374 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.980 -3.886 -8.706 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.305 -5.402 -6.182 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.802 -4.735 -6.802 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.259 -5.887 -8.981 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.438 -7.062 -7.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -15.270 -7.184 -9.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.837 -6.694 -7.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -15.664 -5.555 -8.975 1.00 0.00 H new ATOM 121 N GLU A 8 -10.542 -1.759 -4.667 1.00 0.00 N ATOM 122 CA GLU A 8 -9.452 -0.924 -4.177 1.00 0.00 C ATOM 123 C GLU A 8 -8.776 -1.562 -2.967 1.00 0.00 C ATOM 124 O GLU A 8 -7.591 -1.340 -2.717 1.00 0.00 O ATOM 125 CB GLU A 8 -9.971 0.467 -3.813 1.00 0.00 C ATOM 126 CG GLU A 8 -8.869 1.500 -3.641 1.00 0.00 C ATOM 127 CD GLU A 8 -9.410 2.884 -3.339 1.00 0.00 C ATOM 128 OE1 GLU A 8 -10.568 3.163 -3.714 1.00 0.00 O ATOM 129 OE2 GLU A 8 -8.676 3.687 -2.727 1.00 0.00 O ATOM 0 H GLU A 8 -11.446 -1.289 -4.712 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.714 -0.831 -4.974 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.657 0.805 -4.590 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.544 0.402 -2.888 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.207 1.188 -2.833 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.268 1.539 -4.549 1.00 0.00 H new ATOM 136 N VAL A 9 -9.535 -2.361 -2.222 1.00 0.00 N ATOM 137 CA VAL A 9 -9.004 -3.034 -1.044 1.00 0.00 C ATOM 138 C VAL A 9 -8.104 -4.197 -1.452 1.00 0.00 C ATOM 139 O VAL A 9 -6.930 -4.245 -1.084 1.00 0.00 O ATOM 140 CB VAL A 9 -10.139 -3.547 -0.129 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.609 -4.523 0.915 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.841 -2.378 0.544 1.00 0.00 C ATOM 0 H VAL A 9 -10.517 -2.557 -2.414 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.417 -2.305 -0.486 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.858 -4.081 -0.750 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.431 -4.866 1.543 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.153 -5.378 0.416 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.863 -4.024 1.534 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.638 -2.753 1.186 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.123 -1.820 1.145 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.265 -1.722 -0.216 1.00 0.00 H new ATOM 152 N ALA A 10 -8.658 -5.125 -2.224 1.00 0.00 N ATOM 153 CA ALA A 10 -7.901 -6.279 -2.690 1.00 0.00 C ATOM 154 C ALA A 10 -6.697 -5.838 -3.515 1.00 0.00 C ATOM 155 O ALA A 10 -5.699 -6.553 -3.610 1.00 0.00 O ATOM 156 CB ALA A 10 -8.793 -7.202 -3.504 1.00 0.00 C ATOM 0 H ALA A 10 -9.628 -5.100 -2.540 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.536 -6.824 -1.820 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.214 -8.060 -3.846 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.621 -7.547 -2.885 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.185 -6.662 -4.366 1.00 0.00 H new ATOM 162 N GLN A 11 -6.798 -4.652 -4.110 1.00 0.00 N ATOM 163 CA GLN A 11 -5.719 -4.110 -4.926 1.00 0.00 C ATOM 164 C GLN A 11 -4.500 -3.788 -4.070 1.00 0.00 C ATOM 165 O GLN A 11 -3.406 -4.298 -4.315 1.00 0.00 O ATOM 166 CB GLN A 11 -6.190 -2.852 -5.658 1.00 0.00 C ATOM 167 CG GLN A 11 -5.130 -2.240 -6.559 1.00 0.00 C ATOM 168 CD GLN A 11 -4.807 -3.117 -7.754 1.00 0.00 C ATOM 169 OE1 GLN A 11 -5.268 -2.863 -8.867 1.00 0.00 O ATOM 170 NE2 GLN A 11 -4.010 -4.155 -7.528 1.00 0.00 N ATOM 0 H GLN A 11 -7.618 -4.049 -4.041 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.436 -4.865 -5.660 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.067 -3.097 -6.257 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.503 -2.110 -4.923 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.473 -1.266 -6.909 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.221 -2.069 -5.982 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.651 -4.327 -6.589 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.757 -4.780 -8.293 1.00 0.00 H new ATOM 179 N LEU A 12 -4.693 -2.941 -3.063 1.00 0.00 N ATOM 180 CA LEU A 12 -3.603 -2.557 -2.174 1.00 0.00 C ATOM 181 C LEU A 12 -3.060 -3.768 -1.427 1.00 0.00 C ATOM 182 O LEU A 12 -1.861 -3.866 -1.176 1.00 0.00 O ATOM 183 CB LEU A 12 -4.070 -1.496 -1.176 1.00 0.00 C ATOM 184 CG LEU A 12 -4.612 -0.211 -1.802 1.00 0.00 C ATOM 185 CD1 LEU A 12 -5.226 0.682 -0.737 1.00 0.00 C ATOM 186 CD2 LEU A 12 -3.507 0.526 -2.543 1.00 0.00 C ATOM 0 H LEU A 12 -5.591 -2.509 -2.843 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.804 -2.138 -2.786 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.846 -1.930 -0.545 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.235 -1.240 -0.524 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.390 -0.477 -2.518 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.607 1.592 -1.201 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.045 0.154 -0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.468 0.941 0.002 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.910 1.438 -2.983 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.709 0.781 -1.846 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.110 -0.112 -3.332 1.00 0.00 H new ATOM 198 N GLU A 13 -3.946 -4.692 -1.075 1.00 0.00 N ATOM 199 CA GLU A 13 -3.542 -5.897 -0.360 1.00 0.00 C ATOM 200 C GLU A 13 -2.477 -6.661 -1.144 1.00 0.00 C ATOM 201 O GLU A 13 -1.686 -7.409 -0.569 1.00 0.00 O ATOM 202 CB GLU A 13 -4.752 -6.795 -0.100 1.00 0.00 C ATOM 203 CG GLU A 13 -5.573 -6.370 1.107 1.00 0.00 C ATOM 204 CD GLU A 13 -6.810 -7.225 1.301 1.00 0.00 C ATOM 205 OE1 GLU A 13 -6.662 -8.451 1.490 1.00 0.00 O ATOM 206 OE2 GLU A 13 -7.928 -6.669 1.262 1.00 0.00 O ATOM 0 H GLU A 13 -4.945 -4.631 -1.272 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.116 -5.597 0.597 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.391 -6.795 -0.983 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.410 -7.820 0.046 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.953 -6.426 2.002 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.871 -5.328 0.991 1.00 0.00 H new ATOM 213 N ALA A 14 -2.458 -6.460 -2.460 1.00 0.00 N ATOM 214 CA ALA A 14 -1.485 -7.121 -3.319 1.00 0.00 C ATOM 215 C ALA A 14 -0.225 -6.274 -3.458 1.00 0.00 C ATOM 216 O ALA A 14 0.888 -6.799 -3.501 1.00 0.00 O ATOM 217 CB ALA A 14 -2.091 -7.401 -4.686 1.00 0.00 C ATOM 0 H ALA A 14 -3.106 -5.845 -2.952 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.209 -8.070 -2.859 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.352 -7.895 -5.317 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.962 -8.047 -4.573 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.394 -6.462 -5.149 1.00 0.00 H new ATOM 223 N GLU A 15 -0.409 -4.958 -3.524 1.00 0.00 N ATOM 224 CA GLU A 15 0.711 -4.034 -3.653 1.00 0.00 C ATOM 225 C GLU A 15 1.358 -3.782 -2.294 1.00 0.00 C ATOM 226 O GLU A 15 2.553 -4.012 -2.112 1.00 0.00 O ATOM 227 CB GLU A 15 0.243 -2.712 -4.263 1.00 0.00 C ATOM 228 CG GLU A 15 1.329 -1.979 -5.034 1.00 0.00 C ATOM 229 CD GLU A 15 0.903 -1.616 -6.442 1.00 0.00 C ATOM 230 OE1 GLU A 15 0.114 -2.378 -7.038 1.00 0.00 O ATOM 231 OE2 GLU A 15 1.358 -0.568 -6.949 1.00 0.00 O ATOM 0 H GLU A 15 -1.324 -4.509 -3.490 1.00 0.00 H new ATOM 0 HA GLU A 15 1.452 -4.485 -4.314 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.596 -2.907 -4.931 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.126 -2.065 -3.467 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.601 -1.071 -4.496 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.222 -2.603 -5.078 1.00 0.00 H new ATOM 238 N ASN A 16 0.555 -3.316 -1.341 1.00 0.00 N ATOM 239 CA ASN A 16 1.040 -3.041 0.008 1.00 0.00 C ATOM 240 C ASN A 16 1.807 -4.237 0.568 1.00 0.00 C ATOM 241 O ASN A 16 2.702 -4.082 1.398 1.00 0.00 O ATOM 242 CB ASN A 16 -0.139 -2.698 0.920 1.00 0.00 C ATOM 243 CG ASN A 16 0.294 -2.354 2.330 1.00 0.00 C ATOM 244 OD1 ASN A 16 1.485 -2.239 2.618 1.00 0.00 O ATOM 245 ND2 ASN A 16 -0.678 -2.189 3.217 1.00 0.00 N ATOM 0 H ASN A 16 -0.437 -3.121 -1.479 1.00 0.00 H new ATOM 0 HA ASN A 16 1.722 -2.192 -0.036 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.687 -1.856 0.497 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.827 -3.543 0.951 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.452 -1.957 4.184 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.652 -2.294 2.932 1.00 0.00 H new ATOM 252 N TYR A 17 1.450 -5.431 0.104 1.00 0.00 N ATOM 253 CA TYR A 17 2.101 -6.657 0.552 1.00 0.00 C ATOM 254 C TYR A 17 3.329 -6.975 -0.304 1.00 0.00 C ATOM 255 O TYR A 17 4.219 -7.709 0.124 1.00 0.00 O ATOM 256 CB TYR A 17 1.110 -7.825 0.507 1.00 0.00 C ATOM 257 CG TYR A 17 1.757 -9.188 0.632 1.00 0.00 C ATOM 258 CD1 TYR A 17 2.334 -9.596 1.827 1.00 0.00 C ATOM 259 CD2 TYR A 17 1.789 -10.064 -0.445 1.00 0.00 C ATOM 260 CE1 TYR A 17 2.927 -10.839 1.946 1.00 0.00 C ATOM 261 CE2 TYR A 17 2.379 -11.308 -0.335 1.00 0.00 C ATOM 262 CZ TYR A 17 2.946 -11.692 0.862 1.00 0.00 C ATOM 263 OH TYR A 17 3.535 -12.930 0.975 1.00 0.00 O ATOM 0 H TYR A 17 0.711 -5.575 -0.584 1.00 0.00 H new ATOM 0 HA TYR A 17 2.434 -6.509 1.579 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.385 -7.704 1.312 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.556 -7.782 -0.431 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.319 -8.931 2.678 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.345 -9.768 -1.384 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.373 -11.141 2.882 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.396 -11.977 -1.183 1.00 0.00 H new ATOM 0 HH TYR A 17 3.462 -13.406 0.122 1.00 0.00 H new ATOM 273 N GLN A 18 3.365 -6.427 -1.516 1.00 0.00 N ATOM 274 CA GLN A 18 4.479 -6.664 -2.428 1.00 0.00 C ATOM 275 C GLN A 18 5.634 -5.691 -2.178 1.00 0.00 C ATOM 276 O GLN A 18 6.582 -5.633 -2.960 1.00 0.00 O ATOM 277 CB GLN A 18 4.003 -6.547 -3.878 1.00 0.00 C ATOM 278 CG GLN A 18 3.734 -7.889 -4.540 1.00 0.00 C ATOM 279 CD GLN A 18 4.988 -8.727 -4.692 1.00 0.00 C ATOM 280 OE1 GLN A 18 5.526 -9.243 -3.712 1.00 0.00 O ATOM 281 NE2 GLN A 18 5.461 -8.868 -5.925 1.00 0.00 N ATOM 0 H GLN A 18 2.637 -5.817 -1.888 1.00 0.00 H new ATOM 0 HA GLN A 18 4.848 -7.673 -2.245 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.092 -5.949 -3.906 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.755 -6.010 -4.456 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.002 -8.441 -3.950 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.291 -7.723 -5.522 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.983 -8.423 -6.709 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.302 -9.422 -6.088 1.00 0.00 H new ATOM 290 N LEU A 19 5.556 -4.934 -1.086 1.00 0.00 N ATOM 291 CA LEU A 19 6.601 -3.978 -0.746 1.00 0.00 C ATOM 292 C LEU A 19 7.085 -4.205 0.680 1.00 0.00 C ATOM 293 O LEU A 19 8.284 -4.323 0.928 1.00 0.00 O ATOM 294 CB LEU A 19 6.084 -2.548 -0.899 1.00 0.00 C ATOM 295 CG LEU A 19 5.882 -2.083 -2.343 1.00 0.00 C ATOM 296 CD1 LEU A 19 5.331 -0.665 -2.376 1.00 0.00 C ATOM 297 CD2 LEU A 19 7.189 -2.169 -3.116 1.00 0.00 C ATOM 0 H LEU A 19 4.781 -4.966 -0.424 1.00 0.00 H new ATOM 0 HA LEU A 19 7.437 -4.126 -1.429 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.135 -2.462 -0.370 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.784 -1.871 -0.410 1.00 0.00 H new ATOM 0 HG LEU A 19 5.156 -2.742 -2.820 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.194 -0.352 -3.411 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.372 -0.635 -1.858 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.031 0.009 -1.883 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.028 -1.835 -4.141 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.936 -1.533 -2.640 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.541 -3.201 -3.122 1.00 0.00 H new ATOM 309 N GLU A 20 6.141 -4.275 1.616 1.00 0.00 N ATOM 310 CA GLU A 20 6.466 -4.496 3.021 1.00 0.00 C ATOM 311 C GLU A 20 7.428 -5.671 3.183 1.00 0.00 C ATOM 312 O GLU A 20 8.209 -5.720 4.133 1.00 0.00 O ATOM 313 CB GLU A 20 5.189 -4.752 3.823 1.00 0.00 C ATOM 314 CG GLU A 20 5.340 -4.479 5.312 1.00 0.00 C ATOM 315 CD GLU A 20 4.539 -5.444 6.165 1.00 0.00 C ATOM 316 OE1 GLU A 20 3.295 -5.333 6.177 1.00 0.00 O ATOM 317 OE2 GLU A 20 5.155 -6.309 6.821 1.00 0.00 O ATOM 0 H GLU A 20 5.143 -4.182 1.425 1.00 0.00 H new ATOM 0 HA GLU A 20 6.955 -3.599 3.401 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.389 -4.126 3.427 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.883 -5.788 3.681 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.393 -4.546 5.585 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.020 -3.459 5.525 1.00 0.00 H new ATOM 324 N GLN A 21 7.368 -6.612 2.246 1.00 0.00 N ATOM 325 CA GLN A 21 8.236 -7.784 2.281 1.00 0.00 C ATOM 326 C GLN A 21 9.531 -7.521 1.520 1.00 0.00 C ATOM 327 O GLN A 21 10.572 -8.100 1.833 1.00 0.00 O ATOM 328 CB GLN A 21 7.516 -8.994 1.686 1.00 0.00 C ATOM 329 CG GLN A 21 7.894 -10.311 2.346 1.00 0.00 C ATOM 330 CD GLN A 21 8.838 -11.139 1.496 1.00 0.00 C ATOM 331 OE1 GLN A 21 8.452 -12.168 0.941 1.00 0.00 O ATOM 332 NE2 GLN A 21 10.085 -10.693 1.392 1.00 0.00 N ATOM 0 H GLN A 21 6.727 -6.586 1.453 1.00 0.00 H new ATOM 0 HA GLN A 21 8.483 -7.994 3.322 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.440 -8.847 1.777 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.741 -9.053 0.621 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.361 -10.109 3.310 1.00 0.00 H new ATOM 0 HG3 GLN A 21 6.990 -10.887 2.544 1.00 0.00 H new ATOM 0 HE21 GLN A 21 10.361 -9.835 1.869 1.00 0.00 H new ATOM 0 HE22 GLN A 21 10.766 -11.209 0.835 1.00 0.00 H new ATOM 341 N GLU A 22 9.463 -6.644 0.524 1.00 0.00 N ATOM 342 CA GLU A 22 10.636 -6.305 -0.275 1.00 0.00 C ATOM 343 C GLU A 22 11.477 -5.239 0.424 1.00 0.00 C ATOM 344 O GLU A 22 12.685 -5.146 0.209 1.00 0.00 O ATOM 345 CB GLU A 22 10.212 -5.814 -1.660 1.00 0.00 C ATOM 346 CG GLU A 22 11.044 -6.393 -2.793 1.00 0.00 C ATOM 347 CD GLU A 22 10.211 -6.730 -4.014 1.00 0.00 C ATOM 348 OE1 GLU A 22 9.534 -7.781 -3.999 1.00 0.00 O ATOM 349 OE2 GLU A 22 10.236 -5.945 -4.984 1.00 0.00 O ATOM 0 H GLU A 22 8.610 -6.156 0.251 1.00 0.00 H new ATOM 0 HA GLU A 22 11.242 -7.204 -0.389 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.165 -6.070 -1.822 1.00 0.00 H new ATOM 0 HB3 GLU A 22 10.282 -4.727 -1.688 1.00 0.00 H new ATOM 0 HG2 GLU A 22 11.819 -5.679 -3.072 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.551 -7.293 -2.444 1.00 0.00 H new ATOM 356 N VAL A 23 10.824 -4.439 1.261 1.00 0.00 N ATOM 357 CA VAL A 23 11.500 -3.379 1.995 1.00 0.00 C ATOM 358 C VAL A 23 12.410 -3.951 3.078 1.00 0.00 C ATOM 359 O VAL A 23 13.433 -3.359 3.419 1.00 0.00 O ATOM 360 CB VAL A 23 10.480 -2.427 2.652 1.00 0.00 C ATOM 361 CG1 VAL A 23 11.186 -1.241 3.293 1.00 0.00 C ATOM 362 CG2 VAL A 23 9.447 -1.963 1.633 1.00 0.00 C ATOM 0 H VAL A 23 9.823 -4.507 1.447 1.00 0.00 H new ATOM 0 HA VAL A 23 12.103 -2.826 1.275 1.00 0.00 H new ATOM 0 HB VAL A 23 9.958 -2.972 3.439 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.448 -0.582 3.751 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.877 -1.598 4.057 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.740 -0.692 2.531 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.736 -1.292 2.115 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.948 -1.437 0.820 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.917 -2.827 1.233 1.00 0.00 H new ATOM 372 N ALA A 24 12.025 -5.104 3.616 1.00 0.00 N ATOM 373 CA ALA A 24 12.799 -5.758 4.667 1.00 0.00 C ATOM 374 C ALA A 24 14.246 -5.993 4.240 1.00 0.00 C ATOM 375 O ALA A 24 15.137 -6.106 5.080 1.00 0.00 O ATOM 376 CB ALA A 24 12.143 -7.075 5.055 1.00 0.00 C ATOM 0 H ALA A 24 11.181 -5.606 3.341 1.00 0.00 H new ATOM 0 HA ALA A 24 12.815 -5.094 5.532 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.728 -7.555 5.840 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.133 -6.885 5.419 1.00 0.00 H new ATOM 0 HB3 ALA A 24 12.097 -7.729 4.184 1.00 0.00 H new ATOM 382 N GLN A 25 14.474 -6.072 2.932 1.00 0.00 N ATOM 383 CA GLN A 25 15.817 -6.302 2.407 1.00 0.00 C ATOM 384 C GLN A 25 16.349 -5.065 1.688 1.00 0.00 C ATOM 385 O GLN A 25 17.531 -4.735 1.798 1.00 0.00 O ATOM 386 CB GLN A 25 15.815 -7.497 1.453 1.00 0.00 C ATOM 387 CG GLN A 25 15.300 -8.779 2.088 1.00 0.00 C ATOM 388 CD GLN A 25 15.833 -10.023 1.405 1.00 0.00 C ATOM 389 OE1 GLN A 25 15.067 -10.873 0.951 1.00 0.00 O ATOM 390 NE2 GLN A 25 17.154 -10.135 1.327 1.00 0.00 N ATOM 0 H GLN A 25 13.750 -5.981 2.219 1.00 0.00 H new ATOM 0 HA GLN A 25 16.474 -6.516 3.250 1.00 0.00 H new ATOM 0 HB2 GLN A 25 15.200 -7.258 0.585 1.00 0.00 H new ATOM 0 HB3 GLN A 25 16.829 -7.663 1.089 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.583 -8.798 3.141 1.00 0.00 H new ATOM 0 HG3 GLN A 25 14.211 -8.787 2.050 1.00 0.00 H new ATOM 0 HE21 GLN A 25 17.752 -9.406 1.717 1.00 0.00 H new ATOM 0 HE22 GLN A 25 17.571 -10.950 0.877 1.00 0.00 H new ATOM 399 N LEU A 26 15.477 -4.388 0.951 1.00 0.00 N ATOM 400 CA LEU A 26 15.866 -3.192 0.214 1.00 0.00 C ATOM 401 C LEU A 26 16.453 -2.136 1.147 1.00 0.00 C ATOM 402 O LEU A 26 17.346 -1.381 0.760 1.00 0.00 O ATOM 403 CB LEU A 26 14.664 -2.613 -0.535 1.00 0.00 C ATOM 404 CG LEU A 26 14.187 -3.437 -1.733 1.00 0.00 C ATOM 405 CD1 LEU A 26 12.836 -2.938 -2.220 1.00 0.00 C ATOM 406 CD2 LEU A 26 15.213 -3.386 -2.854 1.00 0.00 C ATOM 0 H LEU A 26 14.496 -4.647 0.848 1.00 0.00 H new ATOM 0 HA LEU A 26 16.633 -3.479 -0.506 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.836 -2.507 0.166 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.919 -1.612 -0.881 1.00 0.00 H new ATOM 0 HG LEU A 26 14.074 -4.474 -1.417 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.513 -3.536 -3.072 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.104 -3.026 -1.417 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.921 -1.894 -2.521 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.859 -3.977 -3.699 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.357 -2.352 -3.169 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.160 -3.792 -2.499 1.00 0.00 H new ATOM 418 N GLU A 27 15.944 -2.085 2.373 1.00 0.00 N ATOM 419 CA GLU A 27 16.418 -1.115 3.354 1.00 0.00 C ATOM 420 C GLU A 27 17.576 -1.679 4.175 1.00 0.00 C ATOM 421 O GLU A 27 17.561 -1.631 5.405 1.00 0.00 O ATOM 422 CB GLU A 27 15.269 -0.690 4.277 1.00 0.00 C ATOM 423 CG GLU A 27 14.836 -1.770 5.255 1.00 0.00 C ATOM 424 CD GLU A 27 13.360 -1.696 5.594 1.00 0.00 C ATOM 425 OE1 GLU A 27 12.837 -0.569 5.724 1.00 0.00 O ATOM 426 OE2 GLU A 27 12.728 -2.765 5.728 1.00 0.00 O ATOM 0 H GLU A 27 15.205 -2.702 2.711 1.00 0.00 H new ATOM 0 HA GLU A 27 16.783 -0.241 2.815 1.00 0.00 H new ATOM 0 HB2 GLU A 27 15.574 0.194 4.838 1.00 0.00 H new ATOM 0 HB3 GLU A 27 14.413 -0.401 3.667 1.00 0.00 H new ATOM 0 HG2 GLU A 27 15.058 -2.749 4.830 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.420 -1.680 6.171 1.00 0.00 H new ATOM 433 N HIS A 28 18.581 -2.209 3.486 1.00 0.00 N ATOM 434 CA HIS A 28 19.747 -2.777 4.152 1.00 0.00 C ATOM 435 C HIS A 28 20.506 -1.702 4.926 1.00 0.00 C ATOM 436 O HIS A 28 21.165 -1.991 5.925 1.00 0.00 O ATOM 437 CB HIS A 28 20.671 -3.444 3.129 1.00 0.00 C ATOM 438 CG HIS A 28 21.956 -3.949 3.712 1.00 0.00 C ATOM 439 ND1 HIS A 28 22.050 -5.074 4.501 1.00 0.00 N ATOM 440 CD2 HIS A 28 23.217 -3.459 3.606 1.00 0.00 C ATOM 441 CE1 HIS A 28 23.337 -5.228 4.845 1.00 0.00 C ATOM 442 NE2 HIS A 28 24.087 -4.275 4.326 1.00 0.00 N ATOM 0 H HIS A 28 18.611 -2.257 2.468 1.00 0.00 H new ATOM 0 HA HIS A 28 19.402 -3.531 4.860 1.00 0.00 H new ATOM 0 HB2 HIS A 28 20.142 -4.276 2.664 1.00 0.00 H new ATOM 0 HB3 HIS A 28 20.898 -2.729 2.338 1.00 0.00 H new ATOM 0 HD2 HIS A 28 23.501 -2.577 3.052 1.00 0.00 H new ATOM 0 HE1 HIS A 28 23.711 -6.028 5.466 1.00 0.00 H new ATOM 0 HE2 HIS A 28 25.095 -4.159 4.430 1.00 0.00 H new ATOM 450 N GLU A 29 20.409 -0.460 4.460 1.00 0.00 N ATOM 451 CA GLU A 29 21.087 0.656 5.111 1.00 0.00 C ATOM 452 C GLU A 29 20.622 0.809 6.557 1.00 0.00 C ATOM 453 O GLU A 29 21.378 1.261 7.417 1.00 0.00 O ATOM 454 CB GLU A 29 20.833 1.953 4.342 1.00 0.00 C ATOM 455 CG GLU A 29 19.363 2.334 4.258 1.00 0.00 C ATOM 456 CD GLU A 29 18.823 2.271 2.842 1.00 0.00 C ATOM 457 OE1 GLU A 29 19.043 1.243 2.168 1.00 0.00 O ATOM 458 OE2 GLU A 29 18.181 3.250 2.407 1.00 0.00 O ATOM 0 H GLU A 29 19.868 -0.202 3.635 1.00 0.00 H new ATOM 0 HA GLU A 29 22.157 0.446 5.113 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.383 2.763 4.821 1.00 0.00 H new ATOM 0 HB3 GLU A 29 21.231 1.851 3.333 1.00 0.00 H new ATOM 0 HG2 GLU A 29 18.782 1.667 4.894 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.230 3.343 4.649 1.00 0.00 H new ATOM 465 N GLY A 30 19.375 0.426 6.816 1.00 0.00 N ATOM 466 CA GLY A 30 18.834 0.529 8.159 1.00 0.00 C ATOM 467 C GLY A 30 19.629 -0.274 9.168 1.00 0.00 C ATOM 468 O GLY A 30 20.312 0.291 10.023 1.00 0.00 O ATOM 0 H GLY A 30 18.731 0.047 6.121 1.00 0.00 H new ATOM 0 HA2 GLY A 30 18.820 1.576 8.462 1.00 0.00 H new ATOM 0 HA3 GLY A 30 17.800 0.184 8.158 1.00 0.00 H new HETATM 472 N NH2 A 31 19.544 -1.596 9.076 1.00 0.00 N TER 475 NH2 A 31 HETATM 476 C ACE B 0 -20.809 0.449 4.418 1.00 0.00 C HETATM 477 O ACE B 0 -19.969 -0.450 4.427 1.00 0.00 O HETATM 478 CH3 ACE B 0 -21.371 1.008 5.720 1.00 0.00 C HETATM 0 H1 ACE B 0 -21.151 2.074 5.784 1.00 0.00 H new HETATM 0 H2 ACE B 0 -22.450 0.859 5.744 1.00 0.00 H new HETATM 0 H3 ACE B 0 -20.914 0.492 6.565 1.00 0.00 H new ATOM 482 N GLU B 1 -21.280 0.986 3.298 1.00 0.00 N ATOM 483 CA GLU B 1 -20.824 0.541 1.987 1.00 0.00 C ATOM 484 C GLU B 1 -19.617 1.351 1.523 1.00 0.00 C ATOM 485 O GLU B 1 -18.484 0.873 1.557 1.00 0.00 O ATOM 486 CB GLU B 1 -21.955 0.661 0.965 1.00 0.00 C ATOM 487 CG GLU B 1 -23.105 -0.300 1.214 1.00 0.00 C ATOM 488 CD GLU B 1 -24.142 -0.268 0.108 1.00 0.00 C ATOM 489 OE1 GLU B 1 -23.798 0.157 -1.016 1.00 0.00 O ATOM 490 OE2 GLU B 1 -25.297 -0.667 0.365 1.00 0.00 O ATOM 0 H GLU B 1 -21.977 1.730 3.272 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.525 -0.504 2.070 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -22.337 1.682 0.976 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -21.553 0.482 -0.032 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -22.713 -1.313 1.310 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -23.582 -0.052 2.162 1.00 0.00 H new ATOM 497 N VAL B 2 -19.873 2.580 1.088 1.00 0.00 N ATOM 498 CA VAL B 2 -18.815 3.463 0.613 1.00 0.00 C ATOM 499 C VAL B 2 -17.912 3.923 1.748 1.00 0.00 C ATOM 500 O VAL B 2 -16.807 4.371 1.509 1.00 0.00 O ATOM 501 CB VAL B 2 -19.394 4.702 -0.096 1.00 0.00 C ATOM 502 CG1 VAL B 2 -18.287 5.498 -0.772 1.00 0.00 C ATOM 503 CG2 VAL B 2 -20.462 4.294 -1.103 1.00 0.00 C ATOM 0 H VAL B 2 -20.807 2.988 1.055 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.226 2.882 -0.096 1.00 0.00 H new ATOM 0 HB VAL B 2 -19.862 5.340 0.654 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -18.716 6.369 -1.267 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -17.565 5.825 -0.024 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -17.786 4.871 -1.510 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -20.859 5.183 -1.593 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.024 3.633 -1.850 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.269 3.774 -0.587 1.00 0.00 H new ATOM 513 N GLN B 3 -18.394 3.820 2.976 1.00 0.00 N ATOM 514 CA GLN B 3 -17.622 4.231 4.148 1.00 0.00 C ATOM 515 C GLN B 3 -16.812 3.073 4.734 1.00 0.00 C ATOM 516 O GLN B 3 -15.581 3.091 4.726 1.00 0.00 O ATOM 517 CB GLN B 3 -18.553 4.809 5.217 1.00 0.00 C ATOM 518 CG GLN B 3 -18.529 6.328 5.287 1.00 0.00 C ATOM 519 CD GLN B 3 -19.574 6.883 6.234 1.00 0.00 C ATOM 520 OE1 GLN B 3 -20.762 6.581 6.113 1.00 0.00 O ATOM 521 NE2 GLN B 3 -19.138 7.700 7.186 1.00 0.00 N ATOM 0 H GLN B 3 -19.321 3.454 3.192 1.00 0.00 H new ATOM 0 HA GLN B 3 -16.918 4.997 3.823 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -19.572 4.479 5.017 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -18.272 4.404 6.189 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -17.541 6.658 5.608 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -18.693 6.737 4.290 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -18.145 7.924 7.251 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -19.796 8.103 7.853 1.00 0.00 H new ATOM 530 N ALA B 4 -17.522 2.080 5.266 1.00 0.00 N ATOM 531 CA ALA B 4 -16.899 0.912 5.894 1.00 0.00 C ATOM 532 C ALA B 4 -15.792 0.290 5.043 1.00 0.00 C ATOM 533 O ALA B 4 -14.965 -0.464 5.556 1.00 0.00 O ATOM 534 CB ALA B 4 -17.956 -0.133 6.216 1.00 0.00 C ATOM 0 H ALA B 4 -18.542 2.060 5.275 1.00 0.00 H new ATOM 0 HA ALA B 4 -16.429 1.264 6.812 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -17.483 -0.997 6.682 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -18.691 0.292 6.900 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -18.453 -0.443 5.297 1.00 0.00 H new ATOM 540 N LEU B 5 -15.764 0.603 3.753 1.00 0.00 N ATOM 541 CA LEU B 5 -14.739 0.061 2.869 1.00 0.00 C ATOM 542 C LEU B 5 -13.747 1.145 2.505 1.00 0.00 C ATOM 543 O LEU B 5 -12.535 0.931 2.473 1.00 0.00 O ATOM 544 CB LEU B 5 -15.369 -0.508 1.599 1.00 0.00 C ATOM 545 CG LEU B 5 -15.749 -1.987 1.664 1.00 0.00 C ATOM 546 CD1 LEU B 5 -16.946 -2.270 0.770 1.00 0.00 C ATOM 547 CD2 LEU B 5 -14.567 -2.858 1.268 1.00 0.00 C ATOM 0 H LEU B 5 -16.433 1.224 3.298 1.00 0.00 H new ATOM 0 HA LEU B 5 -14.222 -0.743 3.392 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -16.263 0.070 1.367 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.673 -0.365 0.772 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.024 -2.228 2.691 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -17.202 -3.328 0.829 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -17.796 -1.672 1.099 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -16.699 -2.013 -0.260 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.855 -3.908 1.320 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -14.261 -2.615 0.250 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -13.736 -2.676 1.950 1.00 0.00 H new ATOM 559 N LYS B 6 -14.292 2.315 2.240 1.00 0.00 N ATOM 560 CA LYS B 6 -13.515 3.485 1.881 1.00 0.00 C ATOM 561 C LYS B 6 -12.387 3.729 2.881 1.00 0.00 C ATOM 562 O LYS B 6 -11.224 3.860 2.502 1.00 0.00 O ATOM 563 CB LYS B 6 -14.460 4.675 1.845 1.00 0.00 C ATOM 564 CG LYS B 6 -13.779 6.028 1.758 1.00 0.00 C ATOM 565 CD LYS B 6 -13.001 6.183 0.461 1.00 0.00 C ATOM 566 CE LYS B 6 -13.650 7.203 -0.462 1.00 0.00 C ATOM 567 NZ LYS B 6 -13.013 7.222 -1.807 1.00 0.00 N ATOM 0 H LYS B 6 -15.298 2.482 2.268 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.050 3.335 0.907 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.128 4.565 0.990 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -15.082 4.654 2.740 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -14.527 6.817 1.830 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -13.103 6.151 2.605 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -11.979 6.491 0.683 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -12.941 5.220 -0.045 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -14.711 6.974 -0.566 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -13.580 8.194 -0.014 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -13.327 8.066 -2.328 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -11.979 7.245 -1.701 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -13.288 6.368 -2.333 1.00 0.00 H new ATOM 581 N LYS B 7 -12.748 3.799 4.156 1.00 0.00 N ATOM 582 CA LYS B 7 -11.776 4.039 5.213 1.00 0.00 C ATOM 583 C LYS B 7 -10.887 2.819 5.449 1.00 0.00 C ATOM 584 O LYS B 7 -9.756 2.951 5.917 1.00 0.00 O ATOM 585 CB LYS B 7 -12.493 4.424 6.506 1.00 0.00 C ATOM 586 CG LYS B 7 -13.373 3.319 7.068 1.00 0.00 C ATOM 587 CD LYS B 7 -14.745 3.844 7.465 1.00 0.00 C ATOM 588 CE LYS B 7 -14.644 4.930 8.525 1.00 0.00 C ATOM 589 NZ LYS B 7 -14.887 4.397 9.894 1.00 0.00 N ATOM 0 H LYS B 7 -13.708 3.693 4.483 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.135 4.861 4.895 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -11.750 4.701 7.254 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -13.106 5.307 6.323 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -13.486 2.529 6.325 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -12.888 2.873 7.936 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -15.252 4.240 6.585 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.354 3.023 7.842 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -13.655 5.386 8.484 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -15.367 5.716 8.308 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -14.809 5.169 10.586 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -15.840 3.984 9.942 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -14.182 3.664 10.112 1.00 0.00 H new ATOM 603 N ARG B 8 -11.399 1.634 5.128 1.00 0.00 N ATOM 604 CA ARG B 8 -10.635 0.404 5.318 1.00 0.00 C ATOM 605 C ARG B 8 -9.500 0.303 4.298 1.00 0.00 C ATOM 606 O ARG B 8 -8.460 -0.294 4.570 1.00 0.00 O ATOM 607 CB ARG B 8 -11.559 -0.823 5.242 1.00 0.00 C ATOM 608 CG ARG B 8 -11.726 -1.416 3.846 1.00 0.00 C ATOM 609 CD ARG B 8 -11.093 -2.795 3.739 1.00 0.00 C ATOM 610 NE ARG B 8 -12.086 -3.828 3.451 1.00 0.00 N ATOM 611 CZ ARG B 8 -12.834 -4.417 4.381 1.00 0.00 C ATOM 612 NH1 ARG B 8 -12.713 -4.077 5.659 1.00 0.00 N ATOM 613 NH2 ARG B 8 -13.712 -5.348 4.031 1.00 0.00 N ATOM 0 H ARG B 8 -12.332 1.499 4.738 1.00 0.00 H new ATOM 0 HA ARG B 8 -10.187 0.429 6.311 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.168 -1.595 5.905 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -12.542 -0.544 5.622 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -12.787 -1.483 3.604 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -11.273 -0.750 3.112 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -10.338 -2.788 2.953 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -10.581 -3.033 4.671 1.00 0.00 H new ATOM 0 HE ARG B 8 -12.213 -4.114 2.480 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -12.043 -3.359 5.935 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -13.290 -4.534 6.365 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -13.813 -5.611 3.051 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -14.286 -5.801 4.742 1.00 0.00 H new ATOM 627 N VAL B 9 -9.709 0.899 3.127 1.00 0.00 N ATOM 628 CA VAL B 9 -8.703 0.882 2.072 1.00 0.00 C ATOM 629 C VAL B 9 -7.487 1.707 2.478 1.00 0.00 C ATOM 630 O VAL B 9 -6.358 1.393 2.103 1.00 0.00 O ATOM 631 CB VAL B 9 -9.274 1.428 0.745 1.00 0.00 C ATOM 632 CG1 VAL B 9 -8.207 1.460 -0.342 1.00 0.00 C ATOM 633 CG2 VAL B 9 -10.466 0.596 0.297 1.00 0.00 C ATOM 0 H VAL B 9 -10.565 1.399 2.886 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.403 -0.155 1.922 1.00 0.00 H new ATOM 0 HB VAL B 9 -9.607 2.451 0.918 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -8.639 1.849 -1.264 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -7.385 2.103 -0.027 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -7.832 0.451 -0.514 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -10.856 0.994 -0.640 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.153 -0.438 0.149 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.244 0.634 1.060 1.00 0.00 H new ATOM 643 N GLN B 10 -7.728 2.760 3.251 1.00 0.00 N ATOM 644 CA GLN B 10 -6.653 3.628 3.712 1.00 0.00 C ATOM 645 C GLN B 10 -5.633 2.837 4.524 1.00 0.00 C ATOM 646 O GLN B 10 -4.439 3.122 4.482 1.00 0.00 O ATOM 647 CB GLN B 10 -7.218 4.771 4.557 1.00 0.00 C ATOM 648 CG GLN B 10 -8.267 5.602 3.836 1.00 0.00 C ATOM 649 CD GLN B 10 -8.782 6.750 4.679 1.00 0.00 C ATOM 650 OE1 GLN B 10 -9.035 6.594 5.874 1.00 0.00 O ATOM 651 NE2 GLN B 10 -8.941 7.915 4.061 1.00 0.00 N ATOM 0 H GLN B 10 -8.658 3.032 3.571 1.00 0.00 H new ATOM 0 HA GLN B 10 -6.154 4.046 2.838 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -7.656 4.358 5.465 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -6.400 5.422 4.865 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -7.841 5.996 2.913 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -9.102 4.961 3.553 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -8.719 8.001 3.069 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -9.285 8.724 4.578 1.00 0.00 H new ATOM 660 N ALA B 11 -6.113 1.842 5.260 1.00 0.00 N ATOM 661 CA ALA B 11 -5.245 1.011 6.085 1.00 0.00 C ATOM 662 C ALA B 11 -4.252 0.215 5.240 1.00 0.00 C ATOM 663 O ALA B 11 -3.269 -0.313 5.762 1.00 0.00 O ATOM 664 CB ALA B 11 -6.079 0.071 6.943 1.00 0.00 C ATOM 0 H ALA B 11 -7.101 1.591 5.302 1.00 0.00 H new ATOM 0 HA ALA B 11 -4.670 1.674 6.732 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.420 -0.545 7.555 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -6.735 0.654 7.590 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.681 -0.571 6.300 1.00 0.00 H new ATOM 670 N LEU B 12 -4.508 0.124 3.937 1.00 0.00 N ATOM 671 CA LEU B 12 -3.626 -0.618 3.041 1.00 0.00 C ATOM 672 C LEU B 12 -2.679 0.325 2.302 1.00 0.00 C ATOM 673 O LEU B 12 -1.494 0.032 2.142 1.00 0.00 O ATOM 674 CB LEU B 12 -4.438 -1.427 2.022 1.00 0.00 C ATOM 675 CG LEU B 12 -5.817 -1.893 2.495 1.00 0.00 C ATOM 676 CD1 LEU B 12 -6.757 -2.049 1.313 1.00 0.00 C ATOM 677 CD2 LEU B 12 -5.710 -3.203 3.259 1.00 0.00 C ATOM 0 H LEU B 12 -5.314 0.552 3.481 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.038 -1.303 3.653 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -4.567 -0.822 1.125 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -3.857 -2.303 1.735 1.00 0.00 H new ATOM 0 HG LEU B 12 -6.221 -1.136 3.166 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -7.733 -2.381 1.666 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -6.862 -1.092 0.803 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.352 -2.787 0.621 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -6.702 -3.516 3.586 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -5.283 -3.968 2.611 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -5.068 -3.065 4.129 1.00 0.00 H new ATOM 689 N LYS B 13 -3.216 1.449 1.839 1.00 0.00 N ATOM 690 CA LYS B 13 -2.427 2.430 1.100 1.00 0.00 C ATOM 691 C LYS B 13 -1.707 3.401 2.033 1.00 0.00 C ATOM 692 O LYS B 13 -0.679 3.971 1.668 1.00 0.00 O ATOM 693 CB LYS B 13 -3.317 3.204 0.126 1.00 0.00 C ATOM 694 CG LYS B 13 -4.529 3.842 0.783 1.00 0.00 C ATOM 695 CD LYS B 13 -4.353 5.345 0.917 1.00 0.00 C ATOM 696 CE LYS B 13 -5.297 6.105 0.000 1.00 0.00 C ATOM 697 NZ LYS B 13 -4.848 7.508 -0.220 1.00 0.00 N ATOM 0 H LYS B 13 -4.196 1.704 1.962 1.00 0.00 H new ATOM 0 HA LYS B 13 -1.669 1.883 0.540 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -2.724 3.982 -0.355 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.654 2.528 -0.660 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.420 3.629 0.193 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.686 3.402 1.768 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.532 5.642 1.950 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -3.323 5.613 0.682 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -5.364 5.591 -0.959 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -6.298 6.108 0.431 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -5.518 7.992 -0.851 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -4.808 8.007 0.692 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -3.903 7.506 -0.655 1.00 0.00 H new ATOM 711 N ALA B 14 -2.243 3.590 3.236 1.00 0.00 N ATOM 712 CA ALA B 14 -1.630 4.496 4.204 1.00 0.00 C ATOM 713 C ALA B 14 -0.163 4.148 4.421 1.00 0.00 C ATOM 714 O ALA B 14 0.706 5.018 4.374 1.00 0.00 O ATOM 715 CB ALA B 14 -2.383 4.457 5.526 1.00 0.00 C ATOM 0 H ALA B 14 -3.094 3.132 3.562 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.686 5.507 3.801 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.911 5.138 6.234 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.417 4.761 5.365 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.361 3.444 5.928 1.00 0.00 H new ATOM 721 N ARG B 15 0.104 2.867 4.649 1.00 0.00 N ATOM 722 CA ARG B 15 1.465 2.398 4.863 1.00 0.00 C ATOM 723 C ARG B 15 2.160 2.150 3.528 1.00 0.00 C ATOM 724 O ARG B 15 3.317 2.523 3.341 1.00 0.00 O ATOM 725 CB ARG B 15 1.461 1.115 5.697 1.00 0.00 C ATOM 726 CG ARG B 15 2.669 0.981 6.610 1.00 0.00 C ATOM 727 CD ARG B 15 2.560 1.902 7.815 1.00 0.00 C ATOM 728 NE ARG B 15 1.412 1.569 8.656 1.00 0.00 N ATOM 729 CZ ARG B 15 0.883 2.401 9.550 1.00 0.00 C ATOM 730 NH1 ARG B 15 1.395 3.613 9.723 1.00 0.00 N ATOM 731 NH2 ARG B 15 -0.161 2.020 10.274 1.00 0.00 N ATOM 0 H ARG B 15 -0.606 2.135 4.690 1.00 0.00 H new ATOM 0 HA ARG B 15 2.013 3.169 5.405 1.00 0.00 H new ATOM 0 HB2 ARG B 15 0.554 1.087 6.301 1.00 0.00 H new ATOM 0 HB3 ARG B 15 1.425 0.256 5.027 1.00 0.00 H new ATOM 0 HG2 ARG B 15 2.759 -0.052 6.947 1.00 0.00 H new ATOM 0 HG3 ARG B 15 3.576 1.215 6.052 1.00 0.00 H new ATOM 0 HD2 ARG B 15 3.474 1.836 8.406 1.00 0.00 H new ATOM 0 HD3 ARG B 15 2.474 2.934 7.476 1.00 0.00 H new ATOM 0 HE ARG B 15 0.992 0.645 8.552 1.00 0.00 H new ATOM 0 HH11 ARG B 15 2.198 3.911 9.169 1.00 0.00 H new ATOM 0 HH12 ARG B 15 0.985 4.246 10.410 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -0.558 1.089 10.146 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -0.566 2.658 10.959 1.00 0.00 H new ATOM 745 N ASN B 16 1.440 1.520 2.602 1.00 0.00 N ATOM 746 CA ASN B 16 1.981 1.222 1.281 1.00 0.00 C ATOM 747 C ASN B 16 2.463 2.490 0.587 1.00 0.00 C ATOM 748 O ASN B 16 3.600 2.558 0.120 1.00 0.00 O ATOM 749 CB ASN B 16 0.924 0.530 0.420 1.00 0.00 C ATOM 750 CG ASN B 16 1.459 0.119 -0.937 1.00 0.00 C ATOM 751 OD1 ASN B 16 2.670 0.047 -1.144 1.00 0.00 O ATOM 752 ND2 ASN B 16 0.555 -0.155 -1.871 1.00 0.00 N ATOM 0 H ASN B 16 0.480 1.206 2.744 1.00 0.00 H new ATOM 0 HA ASN B 16 2.833 0.555 1.410 1.00 0.00 H new ATOM 0 HB2 ASN B 16 0.554 -0.352 0.943 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.075 1.200 0.285 1.00 0.00 H new ATOM 0 HD21 ASN B 16 0.855 -0.438 -2.804 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.439 -0.082 -1.655 1.00 0.00 H new ATOM 759 N TYR B 17 1.593 3.496 0.522 1.00 0.00 N ATOM 760 CA TYR B 17 1.941 4.761 -0.116 1.00 0.00 C ATOM 761 C TYR B 17 3.244 5.309 0.455 1.00 0.00 C ATOM 762 O TYR B 17 4.056 5.890 -0.266 1.00 0.00 O ATOM 763 CB TYR B 17 0.818 5.784 0.070 1.00 0.00 C ATOM 764 CG TYR B 17 1.158 7.158 -0.463 1.00 0.00 C ATOM 765 CD1 TYR B 17 1.434 7.352 -1.811 1.00 0.00 C ATOM 766 CD2 TYR B 17 1.207 8.260 0.381 1.00 0.00 C ATOM 767 CE1 TYR B 17 1.750 8.605 -2.301 1.00 0.00 C ATOM 768 CE2 TYR B 17 1.522 9.515 -0.101 1.00 0.00 C ATOM 769 CZ TYR B 17 1.793 9.682 -1.442 1.00 0.00 C ATOM 770 OH TYR B 17 2.108 10.931 -1.927 1.00 0.00 O ATOM 0 H TYR B 17 0.647 3.459 0.902 1.00 0.00 H new ATOM 0 HA TYR B 17 2.075 4.577 -1.182 1.00 0.00 H new ATOM 0 HB2 TYR B 17 -0.080 5.421 -0.430 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.582 5.863 1.131 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.401 6.510 -2.487 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.995 8.133 1.432 1.00 0.00 H new ATOM 0 HE1 TYR B 17 1.962 8.740 -3.351 1.00 0.00 H new ATOM 0 HE2 TYR B 17 1.556 10.361 0.569 1.00 0.00 H new ATOM 0 HH TYR B 17 2.094 11.580 -1.193 1.00 0.00 H new ATOM 780 N ALA B 18 3.440 5.115 1.754 1.00 0.00 N ATOM 781 CA ALA B 18 4.644 5.583 2.421 1.00 0.00 C ATOM 782 C ALA B 18 5.862 4.808 1.939 1.00 0.00 C ATOM 783 O ALA B 18 6.867 5.400 1.547 1.00 0.00 O ATOM 784 CB ALA B 18 4.499 5.464 3.930 1.00 0.00 C ATOM 0 H ALA B 18 2.778 4.636 2.365 1.00 0.00 H new ATOM 0 HA ALA B 18 4.786 6.634 2.170 1.00 0.00 H new ATOM 0 HB1 ALA B 18 5.410 5.819 4.412 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.654 6.066 4.263 1.00 0.00 H new ATOM 0 HB3 ALA B 18 4.329 4.421 4.198 1.00 0.00 H new ATOM 790 N LEU B 19 5.768 3.483 1.960 1.00 0.00 N ATOM 791 CA LEU B 19 6.874 2.652 1.510 1.00 0.00 C ATOM 792 C LEU B 19 7.105 2.868 0.027 1.00 0.00 C ATOM 793 O LEU B 19 8.208 3.178 -0.401 1.00 0.00 O ATOM 794 CB LEU B 19 6.618 1.174 1.781 1.00 0.00 C ATOM 795 CG LEU B 19 5.786 0.862 3.024 1.00 0.00 C ATOM 796 CD1 LEU B 19 6.020 -0.572 3.443 1.00 0.00 C ATOM 797 CD2 LEU B 19 6.127 1.809 4.167 1.00 0.00 C ATOM 0 H LEU B 19 4.948 2.968 2.280 1.00 0.00 H new ATOM 0 HA LEU B 19 7.761 2.945 2.071 1.00 0.00 H new ATOM 0 HB2 LEU B 19 6.116 0.746 0.913 1.00 0.00 H new ATOM 0 HB3 LEU B 19 7.579 0.669 1.874 1.00 0.00 H new ATOM 0 HG LEU B 19 4.733 1.002 2.780 1.00 0.00 H new ATOM 0 HD11 LEU B 19 5.426 -0.793 4.330 1.00 0.00 H new ATOM 0 HD12 LEU B 19 5.726 -1.240 2.633 1.00 0.00 H new ATOM 0 HD13 LEU B 19 7.076 -0.717 3.668 1.00 0.00 H new ATOM 0 HD21 LEU B 19 5.519 1.562 5.037 1.00 0.00 H new ATOM 0 HD22 LEU B 19 7.182 1.708 4.421 1.00 0.00 H new ATOM 0 HD23 LEU B 19 5.924 2.836 3.862 1.00 0.00 H new ATOM 809 N LYS B 20 6.042 2.720 -0.754 1.00 0.00 N ATOM 810 CA LYS B 20 6.117 2.920 -2.203 1.00 0.00 C ATOM 811 C LYS B 20 7.007 4.118 -2.544 1.00 0.00 C ATOM 812 O LYS B 20 7.656 4.147 -3.590 1.00 0.00 O ATOM 813 CB LYS B 20 4.716 3.132 -2.780 1.00 0.00 C ATOM 814 CG LYS B 20 4.500 2.447 -4.120 1.00 0.00 C ATOM 815 CD LYS B 20 3.274 2.992 -4.834 1.00 0.00 C ATOM 816 CE LYS B 20 2.821 2.066 -5.950 1.00 0.00 C ATOM 817 NZ LYS B 20 2.291 2.822 -7.120 1.00 0.00 N ATOM 0 H LYS B 20 5.116 2.462 -0.412 1.00 0.00 H new ATOM 0 HA LYS B 20 6.556 2.026 -2.647 1.00 0.00 H new ATOM 0 HB2 LYS B 20 3.979 2.760 -2.068 1.00 0.00 H new ATOM 0 HB3 LYS B 20 4.537 4.201 -2.895 1.00 0.00 H new ATOM 0 HG2 LYS B 20 5.380 2.588 -4.748 1.00 0.00 H new ATOM 0 HG3 LYS B 20 4.386 1.374 -3.967 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.463 3.124 -4.118 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.499 3.976 -5.245 1.00 0.00 H new ATOM 0 HE2 LYS B 20 3.658 1.445 -6.268 1.00 0.00 H new ATOM 0 HE3 LYS B 20 2.050 1.394 -5.573 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 1.993 2.154 -7.859 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 1.476 3.395 -6.822 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 3.034 3.445 -7.496 1.00 0.00 H new ATOM 831 N GLN B 21 7.034 5.102 -1.645 1.00 0.00 N ATOM 832 CA GLN B 21 7.844 6.299 -1.834 1.00 0.00 C ATOM 833 C GLN B 21 9.312 6.032 -1.485 1.00 0.00 C ATOM 834 O GLN B 21 10.216 6.434 -2.218 1.00 0.00 O ATOM 835 CB GLN B 21 7.293 7.446 -0.980 1.00 0.00 C ATOM 836 CG GLN B 21 8.171 8.689 -0.978 1.00 0.00 C ATOM 837 CD GLN B 21 8.649 9.064 0.411 1.00 0.00 C ATOM 838 OE1 GLN B 21 8.171 10.032 1.005 1.00 0.00 O ATOM 839 NE2 GLN B 21 9.597 8.298 0.937 1.00 0.00 N ATOM 0 H GLN B 21 6.501 5.090 -0.776 1.00 0.00 H new ATOM 0 HA GLN B 21 7.795 6.583 -2.885 1.00 0.00 H new ATOM 0 HB2 GLN B 21 6.301 7.714 -1.345 1.00 0.00 H new ATOM 0 HB3 GLN B 21 7.172 7.097 0.045 1.00 0.00 H new ATOM 0 HG2 GLN B 21 9.034 8.520 -1.622 1.00 0.00 H new ATOM 0 HG3 GLN B 21 7.614 9.523 -1.404 1.00 0.00 H new ATOM 0 HE21 GLN B 21 9.964 7.506 0.409 1.00 0.00 H new ATOM 0 HE22 GLN B 21 9.958 8.501 1.869 1.00 0.00 H new ATOM 848 N LYS B 22 9.541 5.355 -0.359 1.00 0.00 N ATOM 849 CA LYS B 22 10.898 5.036 0.091 1.00 0.00 C ATOM 850 C LYS B 22 11.439 3.796 -0.619 1.00 0.00 C ATOM 851 O LYS B 22 12.649 3.641 -0.782 1.00 0.00 O ATOM 852 CB LYS B 22 10.918 4.808 1.608 1.00 0.00 C ATOM 853 CG LYS B 22 9.772 3.932 2.094 1.00 0.00 C ATOM 854 CD LYS B 22 10.192 2.900 3.133 1.00 0.00 C ATOM 855 CE LYS B 22 11.418 2.104 2.701 1.00 0.00 C ATOM 856 NZ LYS B 22 11.235 1.482 1.360 1.00 0.00 N ATOM 0 H LYS B 22 8.804 5.016 0.259 1.00 0.00 H new ATOM 0 HA LYS B 22 11.537 5.884 -0.157 1.00 0.00 H new ATOM 0 HB2 LYS B 22 11.865 4.346 1.888 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.871 5.772 2.115 1.00 0.00 H new ATOM 0 HG2 LYS B 22 8.995 4.567 2.519 1.00 0.00 H new ATOM 0 HG3 LYS B 22 9.332 3.417 1.240 1.00 0.00 H new ATOM 0 HD2 LYS B 22 10.403 3.404 4.076 1.00 0.00 H new ATOM 0 HD3 LYS B 22 9.364 2.215 3.316 1.00 0.00 H new ATOM 0 HE2 LYS B 22 12.288 2.761 2.681 1.00 0.00 H new ATOM 0 HE3 LYS B 22 11.623 1.326 3.437 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 11.286 0.447 1.448 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 10.307 1.752 0.976 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 11.984 1.812 0.719 1.00 0.00 H new ATOM 870 N VAL B 23 10.534 2.910 -1.032 1.00 0.00 N ATOM 871 CA VAL B 23 10.912 1.676 -1.716 1.00 0.00 C ATOM 872 C VAL B 23 11.928 1.945 -2.824 1.00 0.00 C ATOM 873 O VAL B 23 13.039 1.416 -2.802 1.00 0.00 O ATOM 874 CB VAL B 23 9.680 0.965 -2.317 1.00 0.00 C ATOM 875 CG1 VAL B 23 10.096 -0.278 -3.092 1.00 0.00 C ATOM 876 CG2 VAL B 23 8.684 0.605 -1.222 1.00 0.00 C ATOM 0 H VAL B 23 9.529 3.026 -0.904 1.00 0.00 H new ATOM 0 HA VAL B 23 11.365 1.027 -0.967 1.00 0.00 H new ATOM 0 HB VAL B 23 9.196 1.652 -3.012 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.211 -0.762 -3.506 1.00 0.00 H new ATOM 0 HG12 VAL B 23 10.767 0.006 -3.903 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.608 -0.970 -2.423 1.00 0.00 H new ATOM 0 HG21 VAL B 23 7.822 0.105 -1.664 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.160 -0.061 -0.502 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.356 1.513 -0.716 1.00 0.00 H new ATOM 886 N GLN B 24 11.539 2.772 -3.789 1.00 0.00 N ATOM 887 CA GLN B 24 12.417 3.112 -4.904 1.00 0.00 C ATOM 888 C GLN B 24 13.730 3.701 -4.400 1.00 0.00 C ATOM 889 O GLN B 24 14.794 3.437 -4.959 1.00 0.00 O ATOM 890 CB GLN B 24 11.726 4.103 -5.842 1.00 0.00 C ATOM 891 CG GLN B 24 11.246 5.366 -5.147 1.00 0.00 C ATOM 892 CD GLN B 24 10.367 6.224 -6.037 1.00 0.00 C ATOM 893 OE1 GLN B 24 9.173 6.384 -5.779 1.00 0.00 O ATOM 894 NE2 GLN B 24 10.953 6.779 -7.090 1.00 0.00 N ATOM 0 H GLN B 24 10.623 3.219 -3.822 1.00 0.00 H new ATOM 0 HA GLN B 24 12.637 2.197 -5.454 1.00 0.00 H new ATOM 0 HB2 GLN B 24 12.417 4.377 -6.639 1.00 0.00 H new ATOM 0 HB3 GLN B 24 10.875 3.612 -6.313 1.00 0.00 H new ATOM 0 HG2 GLN B 24 10.691 5.094 -4.249 1.00 0.00 H new ATOM 0 HG3 GLN B 24 12.109 5.949 -4.824 1.00 0.00 H new ATOM 0 HE21 GLN B 24 11.945 6.619 -7.265 1.00 0.00 H new ATOM 0 HE22 GLN B 24 10.411 7.366 -7.725 1.00 0.00 H new ATOM 903 N ALA B 25 13.646 4.497 -3.339 1.00 0.00 N ATOM 904 CA ALA B 25 14.830 5.120 -2.757 1.00 0.00 C ATOM 905 C ALA B 25 15.828 4.063 -2.299 1.00 0.00 C ATOM 906 O ALA B 25 17.035 4.209 -2.489 1.00 0.00 O ATOM 907 CB ALA B 25 14.436 6.019 -1.595 1.00 0.00 C ATOM 0 H ALA B 25 12.772 4.726 -2.865 1.00 0.00 H new ATOM 0 HA ALA B 25 15.309 5.730 -3.523 1.00 0.00 H new ATOM 0 HB1 ALA B 25 15.329 6.477 -1.170 1.00 0.00 H new ATOM 0 HB2 ALA B 25 13.762 6.799 -1.950 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.934 5.426 -0.830 1.00 0.00 H new ATOM 913 N LEU B 26 15.314 2.996 -1.694 1.00 0.00 N ATOM 914 CA LEU B 26 16.158 1.909 -1.211 1.00 0.00 C ATOM 915 C LEU B 26 16.936 1.278 -2.360 1.00 0.00 C ATOM 916 O LEU B 26 18.165 1.335 -2.400 1.00 0.00 O ATOM 917 CB LEU B 26 15.306 0.843 -0.518 1.00 0.00 C ATOM 918 CG LEU B 26 14.628 1.293 0.776 1.00 0.00 C ATOM 919 CD1 LEU B 26 13.749 0.181 1.326 1.00 0.00 C ATOM 920 CD2 LEU B 26 15.666 1.716 1.805 1.00 0.00 C ATOM 0 H LEU B 26 14.317 2.861 -1.527 1.00 0.00 H new ATOM 0 HA LEU B 26 16.867 2.323 -0.494 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.538 0.506 -1.214 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.937 -0.018 -0.298 1.00 0.00 H new ATOM 0 HG LEU B 26 13.997 2.154 0.555 1.00 0.00 H new ATOM 0 HD11 LEU B 26 13.273 0.516 2.247 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.983 -0.073 0.593 1.00 0.00 H new ATOM 0 HD13 LEU B 26 14.360 -0.698 1.532 1.00 0.00 H new ATOM 0 HD21 LEU B 26 15.164 2.033 2.719 1.00 0.00 H new ATOM 0 HD22 LEU B 26 16.324 0.875 2.025 1.00 0.00 H new ATOM 0 HD23 LEU B 26 16.255 2.543 1.409 1.00 0.00 H new ATOM 932 N ARG B 27 16.208 0.673 -3.293 1.00 0.00 N ATOM 933 CA ARG B 27 16.822 0.027 -4.446 1.00 0.00 C ATOM 934 C ARG B 27 17.656 1.017 -5.256 1.00 0.00 C ATOM 935 O ARG B 27 18.556 0.621 -5.997 1.00 0.00 O ATOM 936 CB ARG B 27 15.744 -0.598 -5.334 1.00 0.00 C ATOM 937 CG ARG B 27 14.604 0.352 -5.670 1.00 0.00 C ATOM 938 CD ARG B 27 13.249 -0.315 -5.494 1.00 0.00 C ATOM 939 NE ARG B 27 12.281 0.138 -6.490 1.00 0.00 N ATOM 940 CZ ARG B 27 11.107 -0.450 -6.703 1.00 0.00 C ATOM 941 NH1 ARG B 27 10.751 -1.515 -5.995 1.00 0.00 N ATOM 942 NH2 ARG B 27 10.286 0.027 -7.629 1.00 0.00 N ATOM 0 H ARG B 27 15.190 0.617 -3.272 1.00 0.00 H new ATOM 0 HA ARG B 27 17.486 -0.756 -4.080 1.00 0.00 H new ATOM 0 HB2 ARG B 27 16.203 -0.943 -6.260 1.00 0.00 H new ATOM 0 HB3 ARG B 27 15.338 -1.477 -4.833 1.00 0.00 H new ATOM 0 HG2 ARG B 27 14.663 1.232 -5.030 1.00 0.00 H new ATOM 0 HG3 ARG B 27 14.709 0.698 -6.698 1.00 0.00 H new ATOM 0 HD2 ARG B 27 13.365 -1.396 -5.567 1.00 0.00 H new ATOM 0 HD3 ARG B 27 12.868 -0.102 -4.495 1.00 0.00 H new ATOM 0 HE ARG B 27 12.519 0.953 -7.055 1.00 0.00 H new ATOM 0 HH11 ARG B 27 11.379 -1.887 -5.283 1.00 0.00 H new ATOM 0 HH12 ARG B 27 9.849 -1.961 -6.163 1.00 0.00 H new ATOM 0 HH21 ARG B 27 10.555 0.844 -8.177 1.00 0.00 H new ATOM 0 HH22 ARG B 27 9.386 -0.423 -7.793 1.00 0.00 H new ATOM 956 N HIS B 28 17.353 2.304 -5.112 1.00 0.00 N ATOM 957 CA HIS B 28 18.078 3.346 -5.834 1.00 0.00 C ATOM 958 C HIS B 28 19.572 3.283 -5.528 1.00 0.00 C ATOM 959 O HIS B 28 20.403 3.609 -6.376 1.00 0.00 O ATOM 960 CB HIS B 28 17.526 4.726 -5.469 1.00 0.00 C ATOM 961 CG HIS B 28 17.104 5.533 -6.659 1.00 0.00 C ATOM 962 ND1 HIS B 28 15.852 6.086 -6.807 1.00 0.00 N ATOM 963 CD2 HIS B 28 17.801 5.880 -7.771 1.00 0.00 C ATOM 964 CE1 HIS B 28 15.826 6.735 -7.979 1.00 0.00 C ATOM 965 NE2 HIS B 28 16.984 6.641 -8.602 1.00 0.00 N ATOM 0 H HIS B 28 16.612 2.650 -4.503 1.00 0.00 H new ATOM 0 HA HIS B 28 17.939 3.178 -6.902 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.673 4.603 -4.802 1.00 0.00 H new ATOM 0 HB3 HIS B 28 18.286 5.278 -4.916 1.00 0.00 H new ATOM 0 HD2 HIS B 28 18.826 5.609 -7.978 1.00 0.00 H new ATOM 0 HE1 HIS B 28 14.968 7.266 -8.363 1.00 0.00 H new ATOM 0 HE2 HIS B 28 17.230 7.043 -9.506 1.00 0.00 H new ATOM 973 N LYS B 29 19.906 2.863 -4.313 1.00 0.00 N ATOM 974 CA LYS B 29 21.301 2.760 -3.897 1.00 0.00 C ATOM 975 C LYS B 29 22.072 1.807 -4.807 1.00 0.00 C ATOM 976 O LYS B 29 21.723 0.633 -4.930 1.00 0.00 O ATOM 977 CB LYS B 29 21.389 2.283 -2.447 1.00 0.00 C ATOM 978 CG LYS B 29 22.642 2.754 -1.728 1.00 0.00 C ATOM 979 CD LYS B 29 22.795 2.082 -0.374 1.00 0.00 C ATOM 980 CE LYS B 29 23.793 0.936 -0.430 1.00 0.00 C ATOM 981 NZ LYS B 29 24.675 0.908 0.769 1.00 0.00 N ATOM 0 H LYS B 29 19.231 2.588 -3.599 1.00 0.00 H new ATOM 0 HA LYS B 29 21.751 3.750 -3.974 1.00 0.00 H new ATOM 0 HB2 LYS B 29 20.513 2.637 -1.903 1.00 0.00 H new ATOM 0 HB3 LYS B 29 21.357 1.194 -2.429 1.00 0.00 H new ATOM 0 HG2 LYS B 29 23.517 2.540 -2.342 1.00 0.00 H new ATOM 0 HG3 LYS B 29 22.602 3.835 -1.596 1.00 0.00 H new ATOM 0 HD2 LYS B 29 23.123 2.816 0.362 1.00 0.00 H new ATOM 0 HD3 LYS B 29 21.827 1.707 -0.041 1.00 0.00 H new ATOM 0 HE2 LYS B 29 23.256 -0.009 -0.508 1.00 0.00 H new ATOM 0 HE3 LYS B 29 24.404 1.030 -1.328 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 25.340 0.113 0.692 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 25.207 1.800 0.830 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 24.095 0.792 1.624 1.00 0.00 H new ATOM 995 N GLY B 30 23.120 2.322 -5.440 1.00 0.00 N ATOM 996 CA GLY B 30 23.924 1.505 -6.330 1.00 0.00 C ATOM 997 C GLY B 30 24.553 2.312 -7.448 1.00 0.00 C ATOM 998 O GLY B 30 25.770 2.283 -7.635 1.00 0.00 O ATOM 0 H GLY B 30 23.427 3.291 -5.353 1.00 0.00 H new ATOM 0 HA2 GLY B 30 24.709 1.012 -5.756 1.00 0.00 H new ATOM 0 HA3 GLY B 30 23.302 0.720 -6.759 1.00 0.00 H new HETATM 1002 N NH2 B 31 23.728 3.036 -8.196 1.00 0.00 N TER 1005 NH2 B 31