USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 468 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 ASN : amide:sc= -1.24! X(o=-2!,f=-2) USER MOD Set 1.2: B 16 ASN : amide:sc= -0.759 K(o=-2,f=-3.8!) USER MOD Single : A 1 GLU N :NH3+ -110:sc= 0.105 (180deg=-0.0364) USER MOD Single : A 4 GLN : amide:sc= -0.0477 X(o=-0.048,f=-0.048) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.62 K(o=-0.62,f=-2.6!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0.322 X(o=0.32,f=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN :FLIP amide:sc= 0 F(o=-1.4!,f=0) USER MOD Single : B 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0333) USER MOD Single : B 10 GLN : amide:sc= -0.548 K(o=-0.55,f=-1.9) USER MOD Single : B 13 LYS NZ :NH3+ -165:sc= 1.28 (180deg=1.13) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ -170:sc= 1.25 (180deg=1.13) USER MOD Single : B 21 GLN : amide:sc= 0.295 X(o=0.3,f=-0.029) USER MOD Single : B 22 LYS NZ :NH3+ -175:sc=-0.00301 (180deg=-0.0557) USER MOD Single : B 24 GLN : amide:sc= 0.0977 X(o=0.098,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 ----------------------------------------------------------------- ATOM 7 N GLU A 1 -19.529 -1.511 -4.554 1.00 0.00 N ATOM 8 CA GLU A 1 -20.300 -2.111 -3.474 1.00 0.00 C ATOM 9 C GLU A 1 -19.401 -2.374 -2.264 1.00 0.00 C ATOM 10 O GLU A 1 -18.175 -2.367 -2.385 1.00 0.00 O ATOM 11 CB GLU A 1 -20.953 -3.412 -3.953 1.00 0.00 C ATOM 12 CG GLU A 1 -21.930 -4.008 -2.953 1.00 0.00 C ATOM 13 CD GLU A 1 -23.025 -3.038 -2.566 1.00 0.00 C ATOM 14 OE1 GLU A 1 -23.876 -2.714 -3.419 1.00 0.00 O ATOM 15 OE2 GLU A 1 -23.024 -2.577 -1.408 1.00 0.00 O ATOM 0 H1 GLU A 1 -19.815 -0.519 -4.675 1.00 0.00 H new ATOM 0 H2 GLU A 1 -18.516 -1.553 -4.322 1.00 0.00 H new ATOM 0 H3 GLU A 1 -19.704 -2.032 -5.437 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.086 -1.418 -3.174 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.476 -3.222 -4.890 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -20.173 -4.143 -4.166 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -22.378 -4.906 -3.378 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -21.388 -4.315 -2.059 1.00 0.00 H new ATOM 22 N VAL A 2 -20.020 -2.601 -1.105 1.00 0.00 N ATOM 23 CA VAL A 2 -19.290 -2.864 0.133 1.00 0.00 C ATOM 24 C VAL A 2 -18.279 -3.997 -0.051 1.00 0.00 C ATOM 25 O VAL A 2 -17.101 -3.846 0.272 1.00 0.00 O ATOM 26 CB VAL A 2 -20.251 -3.232 1.284 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.504 -3.318 2.606 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.389 -2.230 1.383 1.00 0.00 C ATOM 0 H VAL A 2 -21.034 -2.608 -0.999 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.760 -1.946 0.388 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.676 -4.212 1.064 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -20.202 -3.578 3.402 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.730 -4.082 2.537 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -19.044 -2.355 2.827 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -22.052 -2.512 2.201 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.983 -1.236 1.571 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.950 -2.223 0.448 1.00 0.00 H new ATOM 38 N ALA A 3 -18.748 -5.126 -0.575 1.00 0.00 N ATOM 39 CA ALA A 3 -17.895 -6.292 -0.805 1.00 0.00 C ATOM 40 C ALA A 3 -16.705 -5.954 -1.701 1.00 0.00 C ATOM 41 O ALA A 3 -15.594 -6.442 -1.485 1.00 0.00 O ATOM 42 CB ALA A 3 -18.705 -7.420 -1.422 1.00 0.00 C ATOM 0 H ALA A 3 -19.721 -5.260 -0.851 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.505 -6.611 0.161 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -18.060 -8.282 -1.589 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.515 -7.698 -0.747 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.122 -7.090 -2.373 1.00 0.00 H new ATOM 48 N GLN A 4 -16.946 -5.113 -2.700 1.00 0.00 N ATOM 49 CA GLN A 4 -15.900 -4.698 -3.628 1.00 0.00 C ATOM 50 C GLN A 4 -14.851 -3.874 -2.896 1.00 0.00 C ATOM 51 O GLN A 4 -13.652 -4.147 -2.980 1.00 0.00 O ATOM 52 CB GLN A 4 -16.501 -3.866 -4.756 1.00 0.00 C ATOM 53 CG GLN A 4 -17.629 -4.566 -5.498 1.00 0.00 C ATOM 54 CD GLN A 4 -17.212 -5.906 -6.071 1.00 0.00 C ATOM 55 OE1 GLN A 4 -16.252 -6.000 -6.833 1.00 0.00 O ATOM 56 NE2 GLN A 4 -17.933 -6.954 -5.705 1.00 0.00 N ATOM 0 H GLN A 4 -17.861 -4.703 -2.889 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.432 -5.589 -4.047 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.875 -2.929 -4.344 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.714 -3.611 -5.466 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.469 -4.712 -4.819 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -17.980 -3.924 -6.306 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -18.722 -6.833 -5.070 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -17.699 -7.882 -6.058 1.00 0.00 H new ATOM 65 N LEU A 5 -15.324 -2.871 -2.172 1.00 0.00 N ATOM 66 CA LEU A 5 -14.457 -1.989 -1.405 1.00 0.00 C ATOM 67 C LEU A 5 -13.658 -2.779 -0.376 1.00 0.00 C ATOM 68 O LEU A 5 -12.475 -2.518 -0.173 1.00 0.00 O ATOM 69 CB LEU A 5 -15.292 -0.912 -0.719 1.00 0.00 C ATOM 70 CG LEU A 5 -15.885 0.138 -1.656 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.850 1.033 -0.896 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.780 0.969 -2.293 1.00 0.00 C ATOM 0 H LEU A 5 -16.316 -2.646 -2.099 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.752 -1.512 -2.086 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.105 -1.394 -0.177 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.670 -0.408 0.021 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.432 -0.372 -2.449 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.267 1.778 -1.574 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.657 0.429 -0.481 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.320 1.535 -0.087 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.221 1.712 -2.958 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.208 1.473 -1.514 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.119 0.318 -2.865 1.00 0.00 H new ATOM 84 N GLU A 6 -14.301 -3.757 0.254 1.00 0.00 N ATOM 85 CA GLU A 6 -13.635 -4.595 1.243 1.00 0.00 C ATOM 86 C GLU A 6 -12.462 -5.334 0.612 1.00 0.00 C ATOM 87 O GLU A 6 -11.388 -5.436 1.210 1.00 0.00 O ATOM 88 CB GLU A 6 -14.621 -5.594 1.847 1.00 0.00 C ATOM 89 CG GLU A 6 -15.572 -4.973 2.858 1.00 0.00 C ATOM 90 CD GLU A 6 -14.902 -4.675 4.184 1.00 0.00 C ATOM 91 OE1 GLU A 6 -13.889 -3.945 4.203 1.00 0.00 O ATOM 92 OE2 GLU A 6 -15.387 -5.176 5.220 1.00 0.00 O ATOM 0 H GLU A 6 -15.282 -3.988 0.097 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.256 -3.952 2.038 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.202 -6.049 1.045 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.063 -6.396 2.330 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.981 -4.050 2.447 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.412 -5.648 3.023 1.00 0.00 H new ATOM 99 N LYS A 7 -12.664 -5.824 -0.608 1.00 0.00 N ATOM 100 CA LYS A 7 -11.608 -6.530 -1.321 1.00 0.00 C ATOM 101 C LYS A 7 -10.516 -5.554 -1.741 1.00 0.00 C ATOM 102 O LYS A 7 -9.342 -5.917 -1.827 1.00 0.00 O ATOM 103 CB LYS A 7 -12.167 -7.278 -2.537 1.00 0.00 C ATOM 104 CG LYS A 7 -13.006 -8.491 -2.162 1.00 0.00 C ATOM 105 CD LYS A 7 -13.420 -9.301 -3.381 1.00 0.00 C ATOM 106 CE LYS A 7 -14.423 -8.557 -4.249 1.00 0.00 C ATOM 107 NZ LYS A 7 -14.854 -9.374 -5.412 1.00 0.00 N ATOM 0 H LYS A 7 -13.543 -5.745 -1.119 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.175 -7.270 -0.648 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.774 -6.593 -3.129 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.340 -7.598 -3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -12.440 -9.126 -1.481 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.897 -8.163 -1.626 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.537 -9.541 -3.973 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -13.853 -10.247 -3.057 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -15.293 -8.288 -3.651 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.979 -7.626 -4.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -15.537 -8.835 -5.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.027 -9.610 -5.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -15.300 -10.251 -5.074 1.00 0.00 H new ATOM 121 N GLU A 8 -10.906 -4.306 -1.971 1.00 0.00 N ATOM 122 CA GLU A 8 -9.969 -3.262 -2.349 1.00 0.00 C ATOM 123 C GLU A 8 -9.129 -2.868 -1.136 1.00 0.00 C ATOM 124 O GLU A 8 -7.916 -2.674 -1.235 1.00 0.00 O ATOM 125 CB GLU A 8 -10.731 -2.055 -2.886 1.00 0.00 C ATOM 126 CG GLU A 8 -9.846 -0.936 -3.393 1.00 0.00 C ATOM 127 CD GLU A 8 -9.118 -1.298 -4.673 1.00 0.00 C ATOM 128 OE1 GLU A 8 -9.793 -1.501 -5.703 1.00 0.00 O ATOM 129 OE2 GLU A 8 -7.869 -1.377 -4.658 1.00 0.00 O ATOM 0 H GLU A 8 -11.874 -3.993 -1.901 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.306 -3.631 -3.132 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.383 -2.382 -3.696 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.374 -1.665 -2.097 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.454 -0.047 -3.565 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.116 -0.680 -2.625 1.00 0.00 H new ATOM 136 N VAL A 9 -9.787 -2.781 0.019 1.00 0.00 N ATOM 137 CA VAL A 9 -9.113 -2.450 1.264 1.00 0.00 C ATOM 138 C VAL A 9 -8.099 -3.538 1.587 1.00 0.00 C ATOM 139 O VAL A 9 -6.955 -3.255 1.941 1.00 0.00 O ATOM 140 CB VAL A 9 -10.117 -2.297 2.437 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.394 -2.227 3.776 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.978 -1.057 2.251 1.00 0.00 C ATOM 0 H VAL A 9 -10.791 -2.937 0.114 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.609 -1.492 1.137 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.759 -3.178 2.436 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.124 -2.120 4.578 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.820 -3.141 3.928 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.720 -1.370 3.781 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.675 -0.969 3.085 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.341 -0.173 2.216 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.537 -1.138 1.319 1.00 0.00 H new ATOM 152 N ALA A 10 -8.522 -4.787 1.428 1.00 0.00 N ATOM 153 CA ALA A 10 -7.653 -5.930 1.674 1.00 0.00 C ATOM 154 C ALA A 10 -6.506 -5.955 0.668 1.00 0.00 C ATOM 155 O ALA A 10 -5.401 -6.401 0.977 1.00 0.00 O ATOM 156 CB ALA A 10 -8.452 -7.223 1.610 1.00 0.00 C ATOM 0 H ALA A 10 -9.465 -5.033 1.129 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.228 -5.836 2.673 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.790 -8.069 1.796 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.237 -7.203 2.366 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.902 -7.324 0.622 1.00 0.00 H new ATOM 162 N GLN A 11 -6.779 -5.447 -0.529 1.00 0.00 N ATOM 163 CA GLN A 11 -5.789 -5.377 -1.591 1.00 0.00 C ATOM 164 C GLN A 11 -4.676 -4.435 -1.176 1.00 0.00 C ATOM 165 O GLN A 11 -3.485 -4.754 -1.271 1.00 0.00 O ATOM 166 CB GLN A 11 -6.445 -4.857 -2.873 1.00 0.00 C ATOM 167 CG GLN A 11 -5.558 -4.933 -4.104 1.00 0.00 C ATOM 168 CD GLN A 11 -5.270 -6.354 -4.539 1.00 0.00 C ATOM 169 OE1 GLN A 11 -4.635 -7.122 -3.818 1.00 0.00 O ATOM 170 NE2 GLN A 11 -5.746 -6.716 -5.718 1.00 0.00 N ATOM 0 H GLN A 11 -7.692 -5.073 -0.787 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.380 -6.371 -1.773 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.355 -5.428 -3.059 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.745 -3.820 -2.719 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.037 -4.398 -4.924 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.616 -4.424 -3.898 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.268 -6.047 -6.285 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.592 -7.664 -6.061 1.00 0.00 H new ATOM 179 N ALA A 12 -5.090 -3.268 -0.710 1.00 0.00 N ATOM 180 CA ALA A 12 -4.162 -2.248 -0.265 1.00 0.00 C ATOM 181 C ALA A 12 -3.407 -2.707 0.966 1.00 0.00 C ATOM 182 O ALA A 12 -2.193 -2.546 1.040 1.00 0.00 O ATOM 183 CB ALA A 12 -4.889 -0.951 0.008 1.00 0.00 C ATOM 0 H ALA A 12 -6.072 -3.005 -0.631 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.438 -2.075 -1.062 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.176 -0.197 0.341 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.379 -0.609 -0.904 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.638 -1.110 0.784 1.00 0.00 H new ATOM 189 N GLU A 13 -4.129 -3.291 1.918 1.00 0.00 N ATOM 190 CA GLU A 13 -3.524 -3.793 3.142 1.00 0.00 C ATOM 191 C GLU A 13 -2.475 -4.848 2.821 1.00 0.00 C ATOM 192 O GLU A 13 -1.416 -4.886 3.443 1.00 0.00 O ATOM 193 CB GLU A 13 -4.591 -4.376 4.069 1.00 0.00 C ATOM 194 CG GLU A 13 -5.381 -3.335 4.845 1.00 0.00 C ATOM 195 CD GLU A 13 -4.566 -2.629 5.915 1.00 0.00 C ATOM 196 OE1 GLU A 13 -3.360 -2.925 6.061 1.00 0.00 O ATOM 197 OE2 GLU A 13 -5.138 -1.769 6.620 1.00 0.00 O ATOM 0 H GLU A 13 -5.138 -3.427 1.862 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.039 -2.960 3.651 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.284 -4.973 3.476 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.111 -5.053 4.776 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.771 -2.593 4.148 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.240 -3.816 5.312 1.00 0.00 H new ATOM 204 N ALA A 14 -2.764 -5.693 1.833 1.00 0.00 N ATOM 205 CA ALA A 14 -1.829 -6.734 1.423 1.00 0.00 C ATOM 206 C ALA A 14 -0.543 -6.112 0.896 1.00 0.00 C ATOM 207 O ALA A 14 0.553 -6.513 1.288 1.00 0.00 O ATOM 208 CB ALA A 14 -2.452 -7.639 0.373 1.00 0.00 C ATOM 0 H ALA A 14 -3.636 -5.676 1.304 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.591 -7.342 2.295 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.735 -8.407 0.083 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.344 -8.112 0.783 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.724 -7.048 -0.502 1.00 0.00 H new ATOM 214 N GLU A 15 -0.678 -5.111 0.030 1.00 0.00 N ATOM 215 CA GLU A 15 0.487 -4.426 -0.508 1.00 0.00 C ATOM 216 C GLU A 15 1.201 -3.690 0.607 1.00 0.00 C ATOM 217 O GLU A 15 2.405 -3.818 0.769 1.00 0.00 O ATOM 218 CB GLU A 15 0.107 -3.418 -1.586 1.00 0.00 C ATOM 219 CG GLU A 15 -0.255 -4.027 -2.920 1.00 0.00 C ATOM 220 CD GLU A 15 -0.470 -2.967 -3.980 1.00 0.00 C ATOM 221 OE1 GLU A 15 -1.282 -2.048 -3.753 1.00 0.00 O ATOM 222 OE2 GLU A 15 0.187 -3.038 -5.040 1.00 0.00 O ATOM 0 H GLU A 15 -1.574 -4.761 -0.310 1.00 0.00 H new ATOM 0 HA GLU A 15 1.134 -5.182 -0.953 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.737 -2.827 -1.231 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.940 -2.729 -1.730 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.538 -4.704 -3.238 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.161 -4.624 -2.814 1.00 0.00 H new ATOM 229 N ASN A 16 0.429 -2.918 1.368 1.00 0.00 N ATOM 230 CA ASN A 16 0.947 -2.132 2.484 1.00 0.00 C ATOM 231 C ASN A 16 1.780 -3.007 3.414 1.00 0.00 C ATOM 232 O ASN A 16 2.882 -2.636 3.818 1.00 0.00 O ATOM 233 CB ASN A 16 -0.223 -1.505 3.249 1.00 0.00 C ATOM 234 CG ASN A 16 0.173 -0.287 4.061 1.00 0.00 C ATOM 235 OD1 ASN A 16 1.017 -0.360 4.950 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.448 0.843 3.761 1.00 0.00 N ATOM 0 H ASN A 16 -0.576 -2.820 1.227 1.00 0.00 H new ATOM 0 HA ASN A 16 1.590 -1.342 2.096 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.001 -1.223 2.540 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.654 -2.252 3.915 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.231 1.696 4.276 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.143 0.860 3.015 1.00 0.00 H new ATOM 243 N TYR A 17 1.246 -4.184 3.718 1.00 0.00 N ATOM 244 CA TYR A 17 1.915 -5.160 4.571 1.00 0.00 C ATOM 245 C TYR A 17 3.291 -5.503 4.016 1.00 0.00 C ATOM 246 O TYR A 17 4.272 -5.593 4.754 1.00 0.00 O ATOM 247 CB TYR A 17 1.053 -6.425 4.645 1.00 0.00 C ATOM 248 CG TYR A 17 1.691 -7.591 5.368 1.00 0.00 C ATOM 249 CD1 TYR A 17 2.074 -7.493 6.699 1.00 0.00 C ATOM 250 CD2 TYR A 17 1.892 -8.802 4.717 1.00 0.00 C ATOM 251 CE1 TYR A 17 2.635 -8.568 7.361 1.00 0.00 C ATOM 252 CE2 TYR A 17 2.456 -9.878 5.372 1.00 0.00 C ATOM 253 CZ TYR A 17 2.825 -9.757 6.693 1.00 0.00 C ATOM 254 OH TYR A 17 3.371 -10.834 7.351 1.00 0.00 O ATOM 0 H TYR A 17 0.334 -4.490 3.379 1.00 0.00 H new ATOM 0 HA TYR A 17 2.045 -4.738 5.568 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.114 -6.179 5.141 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.805 -6.737 3.631 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.931 -6.561 7.226 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.602 -8.903 3.682 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.923 -8.476 8.398 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.607 -10.811 4.850 1.00 0.00 H new ATOM 0 HH TYR A 17 3.436 -11.594 6.736 1.00 0.00 H new ATOM 264 N GLN A 18 3.347 -5.686 2.707 1.00 0.00 N ATOM 265 CA GLN A 18 4.586 -6.022 2.022 1.00 0.00 C ATOM 266 C GLN A 18 5.496 -4.804 1.897 1.00 0.00 C ATOM 267 O GLN A 18 6.714 -4.925 2.003 1.00 0.00 O ATOM 268 CB GLN A 18 4.276 -6.592 0.637 1.00 0.00 C ATOM 269 CG GLN A 18 3.419 -7.845 0.673 1.00 0.00 C ATOM 270 CD GLN A 18 2.975 -8.285 -0.705 1.00 0.00 C ATOM 271 OE1 GLN A 18 3.780 -8.731 -1.523 1.00 0.00 O ATOM 272 NE2 GLN A 18 1.688 -8.150 -0.974 1.00 0.00 N ATOM 0 H GLN A 18 2.538 -5.606 2.090 1.00 0.00 H new ATOM 0 HA GLN A 18 5.110 -6.773 2.613 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.767 -5.831 0.046 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.213 -6.817 0.128 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.980 -8.651 1.145 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.541 -7.663 1.293 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.056 -7.776 -0.267 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.327 -8.420 -1.889 1.00 0.00 H new ATOM 281 N LEU A 19 4.899 -3.635 1.674 1.00 0.00 N ATOM 282 CA LEU A 19 5.656 -2.393 1.531 1.00 0.00 C ATOM 283 C LEU A 19 6.376 -2.053 2.827 1.00 0.00 C ATOM 284 O LEU A 19 7.584 -1.836 2.830 1.00 0.00 O ATOM 285 CB LEU A 19 4.744 -1.227 1.136 1.00 0.00 C ATOM 286 CG LEU A 19 3.807 -1.475 -0.052 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.132 -0.183 -0.470 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.544 -2.082 -1.232 1.00 0.00 C ATOM 0 H LEU A 19 3.889 -3.522 1.588 1.00 0.00 H new ATOM 0 HA LEU A 19 6.389 -2.547 0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.137 -0.958 2.001 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.370 -0.365 0.905 1.00 0.00 H new ATOM 0 HG LEU A 19 3.049 -2.189 0.271 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.470 -0.375 -1.314 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.551 0.211 0.364 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.889 0.545 -0.761 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.846 -2.243 -2.053 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.334 -1.404 -1.555 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.982 -3.035 -0.936 1.00 0.00 H new ATOM 300 N GLU A 20 5.630 -2.017 3.925 1.00 0.00 N ATOM 301 CA GLU A 20 6.204 -1.710 5.227 1.00 0.00 C ATOM 302 C GLU A 20 7.254 -2.747 5.603 1.00 0.00 C ATOM 303 O GLU A 20 8.291 -2.417 6.179 1.00 0.00 O ATOM 304 CB GLU A 20 5.114 -1.666 6.298 1.00 0.00 C ATOM 305 CG GLU A 20 4.069 -0.592 6.060 1.00 0.00 C ATOM 306 CD GLU A 20 4.667 0.796 5.972 1.00 0.00 C ATOM 307 OE1 GLU A 20 5.445 1.168 6.869 1.00 0.00 O ATOM 308 OE2 GLU A 20 4.349 1.532 5.017 1.00 0.00 O ATOM 0 H GLU A 20 4.626 -2.197 3.938 1.00 0.00 H new ATOM 0 HA GLU A 20 6.678 -0.730 5.167 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.621 -2.637 6.342 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.578 -1.500 7.270 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.532 -0.811 5.137 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.337 -0.617 6.868 1.00 0.00 H new ATOM 315 N GLN A 21 6.979 -3.995 5.252 1.00 0.00 N ATOM 316 CA GLN A 21 7.892 -5.096 5.525 1.00 0.00 C ATOM 317 C GLN A 21 9.176 -4.932 4.709 1.00 0.00 C ATOM 318 O GLN A 21 10.281 -5.111 5.222 1.00 0.00 O ATOM 319 CB GLN A 21 7.195 -6.420 5.203 1.00 0.00 C ATOM 320 CG GLN A 21 8.097 -7.638 5.225 1.00 0.00 C ATOM 321 CD GLN A 21 7.325 -8.912 4.955 1.00 0.00 C ATOM 322 OE1 GLN A 21 6.634 -9.433 5.831 1.00 0.00 O ATOM 323 NE2 GLN A 21 7.406 -9.401 3.728 1.00 0.00 N ATOM 0 H GLN A 21 6.122 -4.272 4.773 1.00 0.00 H new ATOM 0 HA GLN A 21 8.168 -5.094 6.580 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.387 -6.572 5.918 1.00 0.00 H new ATOM 0 HB3 GLN A 21 6.737 -6.343 4.217 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.882 -7.523 4.478 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.589 -7.709 6.195 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.991 -8.938 3.032 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.884 -10.241 3.478 1.00 0.00 H new ATOM 332 N GLU A 22 9.017 -4.566 3.442 1.00 0.00 N ATOM 333 CA GLU A 22 10.147 -4.354 2.550 1.00 0.00 C ATOM 334 C GLU A 22 10.963 -3.160 3.029 1.00 0.00 C ATOM 335 O GLU A 22 12.194 -3.202 3.055 1.00 0.00 O ATOM 336 CB GLU A 22 9.643 -4.116 1.126 1.00 0.00 C ATOM 337 CG GLU A 22 10.703 -4.302 0.059 1.00 0.00 C ATOM 338 CD GLU A 22 11.261 -5.707 0.041 1.00 0.00 C ATOM 339 OE1 GLU A 22 10.465 -6.667 -0.044 1.00 0.00 O ATOM 340 OE2 GLU A 22 12.495 -5.861 0.097 1.00 0.00 O ATOM 0 H GLU A 22 8.107 -4.409 3.008 1.00 0.00 H new ATOM 0 HA GLU A 22 10.783 -5.239 2.554 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.816 -4.797 0.925 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.246 -3.103 1.056 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.277 -4.071 -0.917 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.514 -3.594 0.229 1.00 0.00 H new ATOM 347 N VAL A 23 10.259 -2.104 3.429 1.00 0.00 N ATOM 348 CA VAL A 23 10.895 -0.896 3.933 1.00 0.00 C ATOM 349 C VAL A 23 11.706 -1.207 5.183 1.00 0.00 C ATOM 350 O VAL A 23 12.830 -0.732 5.330 1.00 0.00 O ATOM 351 CB VAL A 23 9.854 0.206 4.232 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.444 1.303 5.111 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.329 0.795 2.932 1.00 0.00 C ATOM 0 H VAL A 23 9.240 -2.064 3.412 1.00 0.00 H new ATOM 0 HA VAL A 23 11.565 -0.524 3.158 1.00 0.00 H new ATOM 0 HB VAL A 23 9.027 -0.249 4.777 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.686 2.063 5.303 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.774 0.873 6.057 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.294 1.759 4.603 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.596 1.571 3.154 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.156 1.227 2.368 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.858 0.010 2.341 1.00 0.00 H new ATOM 363 N ALA A 24 11.140 -2.027 6.068 1.00 0.00 N ATOM 364 CA ALA A 24 11.827 -2.415 7.292 1.00 0.00 C ATOM 365 C ALA A 24 13.147 -3.091 6.956 1.00 0.00 C ATOM 366 O ALA A 24 14.188 -2.756 7.514 1.00 0.00 O ATOM 367 CB ALA A 24 10.961 -3.347 8.129 1.00 0.00 C ATOM 0 H ALA A 24 10.211 -2.432 5.958 1.00 0.00 H new ATOM 0 HA ALA A 24 12.023 -1.515 7.875 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.496 -3.623 9.038 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.033 -2.841 8.394 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.734 -4.245 7.555 1.00 0.00 H new ATOM 373 N GLN A 25 13.092 -4.032 6.019 1.00 0.00 N ATOM 374 CA GLN A 25 14.276 -4.755 5.579 1.00 0.00 C ATOM 375 C GLN A 25 15.312 -3.789 5.018 1.00 0.00 C ATOM 376 O GLN A 25 16.477 -3.831 5.401 1.00 0.00 O ATOM 377 CB GLN A 25 13.894 -5.788 4.518 1.00 0.00 C ATOM 378 CG GLN A 25 15.065 -6.620 4.018 1.00 0.00 C ATOM 379 CD GLN A 25 14.675 -7.589 2.915 1.00 0.00 C ATOM 380 OE1 GLN A 25 13.436 -7.510 2.460 1.00 0.00 O flip ATOM 381 NE2 GLN A 25 15.491 -8.394 2.467 1.00 0.00 N flip ATOM 0 H GLN A 25 12.232 -4.312 5.548 1.00 0.00 H new ATOM 0 HA GLN A 25 14.709 -5.269 6.437 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.137 -6.455 4.930 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.439 -5.274 3.672 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.846 -5.954 3.650 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.489 -7.179 4.852 1.00 0.00 H new ATOM 0 HE21 GLN A 25 16.438 -8.424 2.845 1.00 0.00 H new ATOM 0 HE22 GLN A 25 15.220 -9.031 1.718 1.00 0.00 H new ATOM 390 N LEU A 26 14.880 -2.922 4.110 1.00 0.00 N ATOM 391 CA LEU A 26 15.780 -1.954 3.496 1.00 0.00 C ATOM 392 C LEU A 26 16.396 -1.022 4.534 1.00 0.00 C ATOM 393 O LEU A 26 17.610 -0.872 4.572 1.00 0.00 O ATOM 394 CB LEU A 26 15.063 -1.169 2.399 1.00 0.00 C ATOM 395 CG LEU A 26 14.588 -2.030 1.227 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.873 -1.192 0.184 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.769 -2.758 0.606 1.00 0.00 C ATOM 0 H LEU A 26 13.915 -2.870 3.784 1.00 0.00 H new ATOM 0 HA LEU A 26 16.599 -2.507 3.036 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.203 -0.659 2.834 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.734 -0.397 2.021 1.00 0.00 H new ATOM 0 HG LEU A 26 13.877 -2.764 1.608 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.547 -1.832 -0.636 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.005 -0.711 0.636 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.552 -0.430 -0.198 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.422 -3.369 -0.228 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.496 -2.030 0.245 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.237 -3.398 1.355 1.00 0.00 H new ATOM 409 N GLU A 27 15.567 -0.425 5.389 1.00 0.00 N ATOM 410 CA GLU A 27 16.064 0.468 6.443 1.00 0.00 C ATOM 411 C GLU A 27 17.065 -0.265 7.323 1.00 0.00 C ATOM 412 O GLU A 27 18.091 0.290 7.726 1.00 0.00 O ATOM 413 CB GLU A 27 14.912 0.987 7.306 1.00 0.00 C ATOM 414 CG GLU A 27 14.092 2.081 6.647 1.00 0.00 C ATOM 415 CD GLU A 27 14.810 3.418 6.613 1.00 0.00 C ATOM 416 OE1 GLU A 27 15.959 3.506 7.113 1.00 0.00 O ATOM 417 OE2 GLU A 27 14.225 4.393 6.105 1.00 0.00 O ATOM 0 H GLU A 27 14.554 -0.540 5.376 1.00 0.00 H new ATOM 0 HA GLU A 27 16.553 1.316 5.964 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.254 0.154 7.555 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.317 1.366 8.245 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.846 1.780 5.629 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.149 2.194 7.182 1.00 0.00 H new ATOM 483 N GLU B 1 -19.724 0.235 6.064 1.00 0.00 N ATOM 484 CA GLU B 1 -20.123 1.500 5.476 1.00 0.00 C ATOM 485 C GLU B 1 -19.313 1.774 4.215 1.00 0.00 C ATOM 486 O GLU B 1 -18.082 1.787 4.246 1.00 0.00 O ATOM 487 CB GLU B 1 -19.963 2.639 6.482 1.00 0.00 C ATOM 488 CG GLU B 1 -20.518 3.966 5.991 1.00 0.00 C ATOM 489 CD GLU B 1 -20.462 5.056 7.039 1.00 0.00 C ATOM 490 OE1 GLU B 1 -19.349 5.434 7.459 1.00 0.00 O ATOM 491 OE2 GLU B 1 -21.534 5.542 7.452 1.00 0.00 O ATOM 0 H1 GLU B 1 -20.283 0.060 6.923 1.00 0.00 H new ATOM 0 H2 GLU B 1 -19.888 -0.532 5.381 1.00 0.00 H new ATOM 0 H3 GLU B 1 -18.714 0.270 6.310 1.00 0.00 H new ATOM 0 HA GLU B 1 -21.177 1.438 5.203 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -20.465 2.366 7.410 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -18.905 2.761 6.715 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -19.957 4.285 5.113 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -21.552 3.826 5.675 1.00 0.00 H new ATOM 498 N VAL B 2 -20.018 1.980 3.113 1.00 0.00 N ATOM 499 CA VAL B 2 -19.391 2.249 1.825 1.00 0.00 C ATOM 500 C VAL B 2 -18.479 3.467 1.909 1.00 0.00 C ATOM 501 O VAL B 2 -17.298 3.384 1.573 1.00 0.00 O ATOM 502 CB VAL B 2 -20.447 2.463 0.717 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.791 2.906 -0.584 1.00 0.00 C ATOM 504 CG2 VAL B 2 -21.254 1.191 0.505 1.00 0.00 C ATOM 0 H VAL B 2 -21.038 1.966 3.085 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.793 1.375 1.567 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.123 3.255 1.038 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.556 3.049 -1.347 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.259 3.844 -0.422 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -19.087 2.142 -0.915 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.994 1.356 -0.278 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.587 0.382 0.209 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.760 0.923 1.432 1.00 0.00 H new ATOM 514 N GLN B 3 -19.025 4.587 2.375 1.00 0.00 N ATOM 515 CA GLN B 3 -18.253 5.818 2.512 1.00 0.00 C ATOM 516 C GLN B 3 -17.032 5.583 3.402 1.00 0.00 C ATOM 517 O GLN B 3 -15.949 6.113 3.148 1.00 0.00 O ATOM 518 CB GLN B 3 -19.129 6.933 3.094 1.00 0.00 C ATOM 519 CG GLN B 3 -18.445 8.291 3.127 1.00 0.00 C ATOM 520 CD GLN B 3 -19.329 9.383 3.694 1.00 0.00 C ATOM 521 OE1 GLN B 3 -19.759 9.319 4.846 1.00 0.00 O ATOM 522 NE2 GLN B 3 -19.610 10.397 2.892 1.00 0.00 N ATOM 0 H GLN B 3 -20.000 4.667 2.664 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.909 6.125 1.524 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -20.043 7.010 2.505 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.425 6.660 4.107 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -17.536 8.220 3.724 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -18.142 8.564 2.116 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -19.236 10.416 1.943 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -20.201 11.160 3.222 1.00 0.00 H new ATOM 531 N ALA B 4 -17.220 4.765 4.430 1.00 0.00 N ATOM 532 CA ALA B 4 -16.154 4.431 5.361 1.00 0.00 C ATOM 533 C ALA B 4 -15.020 3.697 4.658 1.00 0.00 C ATOM 534 O ALA B 4 -13.850 4.050 4.808 1.00 0.00 O ATOM 535 CB ALA B 4 -16.706 3.578 6.495 1.00 0.00 C ATOM 0 H ALA B 4 -18.112 4.317 4.640 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.753 5.359 5.769 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -15.903 3.331 7.189 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.483 4.132 7.022 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.128 2.660 6.087 1.00 0.00 H new ATOM 541 N LEU B 5 -15.380 2.676 3.893 1.00 0.00 N ATOM 542 CA LEU B 5 -14.408 1.876 3.164 1.00 0.00 C ATOM 543 C LEU B 5 -13.702 2.704 2.100 1.00 0.00 C ATOM 544 O LEU B 5 -12.514 2.518 1.857 1.00 0.00 O ATOM 545 CB LEU B 5 -15.089 0.665 2.525 1.00 0.00 C ATOM 546 CG LEU B 5 -15.810 -0.264 3.501 1.00 0.00 C ATOM 547 CD1 LEU B 5 -16.516 -1.379 2.748 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.834 -0.841 4.513 1.00 0.00 C ATOM 0 H LEU B 5 -16.347 2.381 3.761 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.659 1.527 3.875 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.808 1.020 1.787 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.338 0.088 1.986 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.557 0.318 4.040 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -17.025 -2.032 3.457 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -17.246 -0.949 2.062 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.784 -1.957 2.183 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -15.367 -1.499 5.198 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -14.062 -1.408 3.992 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -14.371 -0.030 5.075 1.00 0.00 H new ATOM 560 N LYS B 6 -14.428 3.620 1.471 1.00 0.00 N ATOM 561 CA LYS B 6 -13.846 4.472 0.444 1.00 0.00 C ATOM 562 C LYS B 6 -12.693 5.279 1.020 1.00 0.00 C ATOM 563 O LYS B 6 -11.617 5.357 0.426 1.00 0.00 O ATOM 564 CB LYS B 6 -14.901 5.404 -0.139 1.00 0.00 C ATOM 565 CG LYS B 6 -15.997 4.674 -0.891 1.00 0.00 C ATOM 566 CD LYS B 6 -17.020 5.638 -1.452 1.00 0.00 C ATOM 567 CE LYS B 6 -16.388 6.598 -2.446 1.00 0.00 C ATOM 568 NZ LYS B 6 -17.383 7.523 -3.040 1.00 0.00 N ATOM 0 H LYS B 6 -15.417 3.791 1.654 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.465 3.837 -0.356 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.348 5.985 0.668 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.418 6.112 -0.812 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.559 4.094 -1.703 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.489 3.967 -0.223 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.819 5.080 -1.940 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.476 6.202 -0.638 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -15.610 7.176 -1.947 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -15.903 6.030 -3.240 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -16.908 8.159 -3.712 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.112 6.975 -3.539 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.828 8.085 -2.286 1.00 0.00 H new ATOM 582 N LYS B 7 -12.913 5.852 2.198 1.00 0.00 N ATOM 583 CA LYS B 7 -11.878 6.625 2.867 1.00 0.00 C ATOM 584 C LYS B 7 -10.746 5.703 3.296 1.00 0.00 C ATOM 585 O LYS B 7 -9.579 6.095 3.293 1.00 0.00 O ATOM 586 CB LYS B 7 -12.445 7.394 4.064 1.00 0.00 C ATOM 587 CG LYS B 7 -12.990 8.766 3.695 1.00 0.00 C ATOM 588 CD LYS B 7 -14.163 8.673 2.732 1.00 0.00 C ATOM 589 CE LYS B 7 -14.509 10.029 2.137 1.00 0.00 C ATOM 590 NZ LYS B 7 -14.857 11.025 3.182 1.00 0.00 N ATOM 0 H LYS B 7 -13.796 5.795 2.706 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.486 7.362 2.166 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -13.241 6.806 4.521 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.664 7.511 4.815 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -13.304 9.287 4.600 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -12.197 9.362 3.244 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -13.922 7.974 1.931 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.032 8.272 3.254 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -13.663 10.395 1.555 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -15.347 9.919 1.448 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -15.200 11.897 2.730 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -15.601 10.638 3.796 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -14.014 11.239 3.752 1.00 0.00 H new ATOM 604 N ARG B 8 -11.098 4.462 3.622 1.00 0.00 N ATOM 605 CA ARG B 8 -10.113 3.465 4.007 1.00 0.00 C ATOM 606 C ARG B 8 -9.205 3.179 2.819 1.00 0.00 C ATOM 607 O ARG B 8 -7.981 3.127 2.947 1.00 0.00 O ATOM 608 CB ARG B 8 -10.800 2.174 4.457 1.00 0.00 C ATOM 609 CG ARG B 8 -9.830 1.139 4.991 1.00 0.00 C ATOM 610 CD ARG B 8 -9.149 1.643 6.243 1.00 0.00 C ATOM 611 NE ARG B 8 -7.919 0.912 6.534 1.00 0.00 N ATOM 612 CZ ARG B 8 -6.859 1.462 7.125 1.00 0.00 C ATOM 613 NH1 ARG B 8 -6.907 2.718 7.549 1.00 0.00 N ATOM 614 NH2 ARG B 8 -5.754 0.754 7.311 1.00 0.00 N ATOM 0 H ARG B 8 -12.061 4.126 3.626 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.525 3.849 4.841 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.532 2.409 5.229 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.349 1.749 3.616 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.362 0.212 5.208 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -9.083 0.908 4.232 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.921 2.703 6.129 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.832 1.552 7.088 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.869 -0.072 6.271 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.758 3.267 7.423 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -6.093 3.135 8.001 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -5.712 -0.217 7.001 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -4.945 1.180 7.764 1.00 0.00 H new ATOM 628 N VAL B 9 -9.832 3.017 1.658 1.00 0.00 N ATOM 629 CA VAL B 9 -9.123 2.760 0.417 1.00 0.00 C ATOM 630 C VAL B 9 -8.145 3.890 0.120 1.00 0.00 C ATOM 631 O VAL B 9 -6.972 3.652 -0.157 1.00 0.00 O ATOM 632 CB VAL B 9 -10.109 2.608 -0.770 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.376 2.577 -2.104 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.956 1.356 -0.605 1.00 0.00 C ATOM 0 H VAL B 9 -10.846 3.061 1.555 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.574 1.826 0.537 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.764 3.479 -0.767 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -10.098 2.470 -2.913 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.819 3.505 -2.235 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.685 1.734 -2.120 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.642 1.267 -1.448 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.308 0.480 -0.570 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.527 1.422 0.321 1.00 0.00 H new ATOM 644 N GLN B 10 -8.640 5.119 0.185 1.00 0.00 N ATOM 645 CA GLN B 10 -7.818 6.291 -0.084 1.00 0.00 C ATOM 646 C GLN B 10 -6.673 6.420 0.916 1.00 0.00 C ATOM 647 O GLN B 10 -5.555 6.765 0.536 1.00 0.00 O ATOM 648 CB GLN B 10 -8.672 7.556 -0.067 1.00 0.00 C ATOM 649 CG GLN B 10 -9.766 7.571 -1.121 1.00 0.00 C ATOM 650 CD GLN B 10 -9.230 7.522 -2.541 1.00 0.00 C ATOM 651 OE1 GLN B 10 -8.672 6.514 -2.981 1.00 0.00 O ATOM 652 NE2 GLN B 10 -9.394 8.614 -3.269 1.00 0.00 N ATOM 0 H GLN B 10 -9.609 5.330 0.422 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.383 6.164 -1.075 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.127 7.663 0.918 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.026 8.421 -0.215 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.428 6.720 -0.960 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.368 8.471 -0.998 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -9.861 9.428 -2.869 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -9.054 8.642 -4.230 1.00 0.00 H new ATOM 661 N ALA B 11 -6.947 6.137 2.186 1.00 0.00 N ATOM 662 CA ALA B 11 -5.924 6.222 3.223 1.00 0.00 C ATOM 663 C ALA B 11 -4.814 5.215 2.959 1.00 0.00 C ATOM 664 O ALA B 11 -3.626 5.528 3.059 1.00 0.00 O ATOM 665 CB ALA B 11 -6.538 5.986 4.595 1.00 0.00 C ATOM 0 H ALA B 11 -7.866 5.848 2.521 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.495 7.224 3.203 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.762 6.053 5.357 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.301 6.740 4.787 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.992 4.995 4.625 1.00 0.00 H new ATOM 671 N LEU B 12 -5.215 4.004 2.604 1.00 0.00 N ATOM 672 CA LEU B 12 -4.273 2.941 2.304 1.00 0.00 C ATOM 673 C LEU B 12 -3.480 3.261 1.050 1.00 0.00 C ATOM 674 O LEU B 12 -2.261 3.232 1.070 1.00 0.00 O ATOM 675 CB LEU B 12 -5.003 1.617 2.125 1.00 0.00 C ATOM 676 CG LEU B 12 -5.456 0.949 3.419 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.458 -0.157 3.131 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.254 0.385 4.157 1.00 0.00 C ATOM 0 H LEU B 12 -6.195 3.733 2.517 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.583 2.857 3.144 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.877 1.784 1.495 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.350 0.929 1.588 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.942 1.698 4.044 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -6.768 -0.620 4.068 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.329 0.263 2.628 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -5.996 -0.908 2.490 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.584 -0.091 5.080 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.754 -0.351 3.528 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.560 1.192 4.393 1.00 0.00 H new ATOM 690 N LYS B 13 -4.182 3.568 -0.035 1.00 0.00 N ATOM 691 CA LYS B 13 -3.538 3.893 -1.307 1.00 0.00 C ATOM 692 C LYS B 13 -2.560 5.052 -1.147 1.00 0.00 C ATOM 693 O LYS B 13 -1.512 5.077 -1.787 1.00 0.00 O ATOM 694 CB LYS B 13 -4.588 4.219 -2.374 1.00 0.00 C ATOM 695 CG LYS B 13 -5.133 2.997 -3.117 1.00 0.00 C ATOM 696 CD LYS B 13 -5.530 1.874 -2.168 1.00 0.00 C ATOM 697 CE LYS B 13 -6.427 0.841 -2.838 1.00 0.00 C ATOM 698 NZ LYS B 13 -5.763 0.143 -3.970 1.00 0.00 N ATOM 0 H LYS B 13 -5.201 3.599 -0.061 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.974 3.019 -1.631 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.419 4.742 -1.901 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -4.151 4.905 -3.099 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.999 3.291 -3.710 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.378 2.632 -3.814 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.632 1.383 -1.793 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.046 2.296 -1.306 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -6.740 0.105 -2.098 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -7.330 1.332 -3.201 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -6.478 -0.351 -4.541 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -5.266 0.838 -4.563 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -5.079 -0.547 -3.599 1.00 0.00 H new ATOM 712 N ALA B 14 -2.893 5.995 -0.274 1.00 0.00 N ATOM 713 CA ALA B 14 -2.021 7.133 -0.020 1.00 0.00 C ATOM 714 C ALA B 14 -0.725 6.658 0.628 1.00 0.00 C ATOM 715 O ALA B 14 0.372 7.044 0.214 1.00 0.00 O ATOM 716 CB ALA B 14 -2.719 8.157 0.864 1.00 0.00 C ATOM 0 H ALA B 14 -3.757 5.994 0.268 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.784 7.613 -0.969 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.051 9.000 1.042 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.623 8.510 0.368 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.983 7.696 1.816 1.00 0.00 H new ATOM 722 N ARG B 15 -0.860 5.791 1.628 1.00 0.00 N ATOM 723 CA ARG B 15 0.298 5.235 2.320 1.00 0.00 C ATOM 724 C ARG B 15 1.047 4.285 1.397 1.00 0.00 C ATOM 725 O ARG B 15 2.274 4.247 1.391 1.00 0.00 O ATOM 726 CB ARG B 15 -0.138 4.493 3.591 1.00 0.00 C ATOM 727 CG ARG B 15 0.992 3.742 4.292 1.00 0.00 C ATOM 728 CD ARG B 15 1.953 4.680 4.999 1.00 0.00 C ATOM 729 NE ARG B 15 3.078 3.963 5.609 1.00 0.00 N ATOM 730 CZ ARG B 15 3.894 4.496 6.520 1.00 0.00 C ATOM 731 NH1 ARG B 15 3.676 5.720 6.982 1.00 0.00 N ATOM 732 NH2 ARG B 15 4.915 3.798 6.996 1.00 0.00 N ATOM 0 H ARG B 15 -1.759 5.459 1.977 1.00 0.00 H new ATOM 0 HA ARG B 15 0.958 6.054 2.605 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -0.570 5.211 4.288 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -0.926 3.785 3.334 1.00 0.00 H new ATOM 0 HG2 ARG B 15 0.569 3.046 5.016 1.00 0.00 H new ATOM 0 HG3 ARG B 15 1.539 3.148 3.560 1.00 0.00 H new ATOM 0 HD2 ARG B 15 2.334 5.412 4.287 1.00 0.00 H new ATOM 0 HD3 ARG B 15 1.417 5.234 5.769 1.00 0.00 H new ATOM 0 HE ARG B 15 3.246 3.000 5.319 1.00 0.00 H new ATOM 0 HH11 ARG B 15 2.881 6.260 6.641 1.00 0.00 H new ATOM 0 HH12 ARG B 15 4.304 6.122 7.678 1.00 0.00 H new ATOM 0 HH21 ARG B 15 5.081 2.847 6.666 1.00 0.00 H new ATOM 0 HH22 ARG B 15 5.535 4.212 7.692 1.00 0.00 H new ATOM 746 N ASN B 16 0.289 3.531 0.610 1.00 0.00 N ATOM 747 CA ASN B 16 0.843 2.581 -0.332 1.00 0.00 C ATOM 748 C ASN B 16 1.666 3.306 -1.378 1.00 0.00 C ATOM 749 O ASN B 16 2.736 2.852 -1.767 1.00 0.00 O ATOM 750 CB ASN B 16 -0.286 1.784 -0.992 1.00 0.00 C ATOM 751 CG ASN B 16 -0.767 0.625 -0.134 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.107 0.792 1.033 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.816 -0.560 -0.713 1.00 0.00 N ATOM 0 H ASN B 16 -0.730 3.565 0.611 1.00 0.00 H new ATOM 0 HA ASN B 16 1.495 1.887 0.200 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.124 2.451 -1.197 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.059 1.401 -1.952 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.144 -1.371 -0.188 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.526 -0.665 -1.685 1.00 0.00 H new ATOM 760 N TYR B 17 1.163 4.452 -1.808 1.00 0.00 N ATOM 761 CA TYR B 17 1.844 5.273 -2.793 1.00 0.00 C ATOM 762 C TYR B 17 3.206 5.699 -2.271 1.00 0.00 C ATOM 763 O TYR B 17 4.231 5.472 -2.918 1.00 0.00 O ATOM 764 CB TYR B 17 1.003 6.511 -3.103 1.00 0.00 C ATOM 765 CG TYR B 17 1.618 7.425 -4.143 1.00 0.00 C ATOM 766 CD1 TYR B 17 1.877 6.978 -5.433 1.00 0.00 C ATOM 767 CD2 TYR B 17 1.948 8.736 -3.824 1.00 0.00 C ATOM 768 CE1 TYR B 17 2.448 7.815 -6.376 1.00 0.00 C ATOM 769 CE2 TYR B 17 2.516 9.577 -4.760 1.00 0.00 C ATOM 770 CZ TYR B 17 2.765 9.112 -6.033 1.00 0.00 C ATOM 771 OH TYR B 17 3.335 9.952 -6.964 1.00 0.00 O ATOM 0 H TYR B 17 0.275 4.837 -1.485 1.00 0.00 H new ATOM 0 HA TYR B 17 1.981 4.690 -3.704 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.019 6.193 -3.449 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.850 7.075 -2.183 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.629 5.962 -5.704 1.00 0.00 H new ATOM 0 HD2 TYR B 17 1.757 9.104 -2.827 1.00 0.00 H new ATOM 0 HE1 TYR B 17 2.644 7.454 -7.375 1.00 0.00 H new ATOM 0 HE2 TYR B 17 2.764 10.594 -4.496 1.00 0.00 H new ATOM 0 HH TYR B 17 3.494 10.830 -6.559 1.00 0.00 H new ATOM 781 N ALA B 18 3.201 6.316 -1.095 1.00 0.00 N ATOM 782 CA ALA B 18 4.428 6.786 -0.464 1.00 0.00 C ATOM 783 C ALA B 18 5.370 5.629 -0.154 1.00 0.00 C ATOM 784 O ALA B 18 6.581 5.737 -0.343 1.00 0.00 O ATOM 785 CB ALA B 18 4.107 7.561 0.804 1.00 0.00 C ATOM 0 H ALA B 18 2.355 6.503 -0.557 1.00 0.00 H new ATOM 0 HA ALA B 18 4.933 7.450 -1.166 1.00 0.00 H new ATOM 0 HB1 ALA B 18 5.033 7.906 1.264 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.483 8.420 0.557 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.575 6.914 1.501 1.00 0.00 H new ATOM 791 N ALA B 19 4.807 4.523 0.318 1.00 0.00 N ATOM 792 CA ALA B 19 5.595 3.346 0.652 1.00 0.00 C ATOM 793 C ALA B 19 6.261 2.768 -0.593 1.00 0.00 C ATOM 794 O ALA B 19 7.430 2.387 -0.551 1.00 0.00 O ATOM 795 CB ALA B 19 4.724 2.302 1.332 1.00 0.00 C ATOM 0 H ALA B 19 3.805 4.418 0.478 1.00 0.00 H new ATOM 0 HA ALA B 19 6.381 3.644 1.346 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.327 1.428 1.576 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.303 2.719 2.247 1.00 0.00 H new ATOM 0 HB3 ALA B 19 3.916 2.010 0.662 1.00 0.00 H new ATOM 801 N LYS B 20 5.526 2.724 -1.704 1.00 0.00 N ATOM 802 CA LYS B 20 6.068 2.208 -2.961 1.00 0.00 C ATOM 803 C LYS B 20 7.268 3.039 -3.399 1.00 0.00 C ATOM 804 O LYS B 20 8.237 2.505 -3.940 1.00 0.00 O ATOM 805 CB LYS B 20 5.001 2.200 -4.061 1.00 0.00 C ATOM 806 CG LYS B 20 3.994 1.065 -3.924 1.00 0.00 C ATOM 807 CD LYS B 20 2.814 1.247 -4.866 1.00 0.00 C ATOM 808 CE LYS B 20 1.778 0.149 -4.687 1.00 0.00 C ATOM 809 NZ LYS B 20 2.206 -1.137 -5.298 1.00 0.00 N ATOM 0 H LYS B 20 4.557 3.038 -1.760 1.00 0.00 H new ATOM 0 HA LYS B 20 6.390 1.180 -2.793 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.469 3.151 -4.046 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.492 2.124 -5.031 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.485 0.115 -4.134 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.636 1.018 -2.896 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.351 2.217 -4.686 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.168 1.249 -5.897 1.00 0.00 H new ATOM 0 HE2 LYS B 20 1.591 -0.001 -3.624 1.00 0.00 H new ATOM 0 HE3 LYS B 20 0.836 0.465 -5.135 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 1.407 -1.803 -5.302 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 2.521 -0.969 -6.275 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 2.990 -1.540 -4.746 1.00 0.00 H new ATOM 823 N GLN B 21 7.211 4.341 -3.136 1.00 0.00 N ATOM 824 CA GLN B 21 8.315 5.225 -3.479 1.00 0.00 C ATOM 825 C GLN B 21 9.444 4.999 -2.492 1.00 0.00 C ATOM 826 O GLN B 21 10.612 4.974 -2.865 1.00 0.00 O ATOM 827 CB GLN B 21 7.898 6.702 -3.449 1.00 0.00 C ATOM 828 CG GLN B 21 6.587 7.007 -4.155 1.00 0.00 C ATOM 829 CD GLN B 21 6.475 6.357 -5.521 1.00 0.00 C ATOM 830 OE1 GLN B 21 7.293 6.595 -6.410 1.00 0.00 O ATOM 831 NE2 GLN B 21 5.453 5.533 -5.692 1.00 0.00 N ATOM 0 H GLN B 21 6.418 4.803 -2.690 1.00 0.00 H new ATOM 0 HA GLN B 21 8.635 4.994 -4.495 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.818 7.022 -2.410 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.688 7.298 -3.906 1.00 0.00 H new ATOM 0 HG2 GLN B 21 5.759 6.670 -3.531 1.00 0.00 H new ATOM 0 HG3 GLN B 21 6.484 8.087 -4.265 1.00 0.00 H new ATOM 0 HE21 GLN B 21 4.800 5.365 -4.927 1.00 0.00 H new ATOM 0 HE22 GLN B 21 5.319 5.066 -6.589 1.00 0.00 H new ATOM 840 N LYS B 22 9.074 4.816 -1.228 1.00 0.00 N ATOM 841 CA LYS B 22 10.038 4.574 -0.165 1.00 0.00 C ATOM 842 C LYS B 22 10.858 3.329 -0.460 1.00 0.00 C ATOM 843 O LYS B 22 12.079 3.347 -0.357 1.00 0.00 O ATOM 844 CB LYS B 22 9.321 4.415 1.180 1.00 0.00 C ATOM 845 CG LYS B 22 9.592 5.542 2.160 1.00 0.00 C ATOM 846 CD LYS B 22 11.069 5.622 2.518 1.00 0.00 C ATOM 847 CE LYS B 22 11.327 6.637 3.615 1.00 0.00 C ATOM 848 NZ LYS B 22 10.936 8.015 3.214 1.00 0.00 N ATOM 0 H LYS B 22 8.103 4.831 -0.915 1.00 0.00 H new ATOM 0 HA LYS B 22 10.708 5.432 -0.112 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.247 4.352 1.003 1.00 0.00 H new ATOM 0 HB3 LYS B 22 9.626 3.472 1.633 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.269 6.489 1.727 1.00 0.00 H new ATOM 0 HG3 LYS B 22 9.004 5.389 3.065 1.00 0.00 H new ATOM 0 HD2 LYS B 22 11.419 4.641 2.840 1.00 0.00 H new ATOM 0 HD3 LYS B 22 11.644 5.890 1.632 1.00 0.00 H new ATOM 0 HE2 LYS B 22 10.773 6.351 4.509 1.00 0.00 H new ATOM 0 HE3 LYS B 22 12.385 6.624 3.877 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 11.209 8.685 3.962 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 11.419 8.269 2.329 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 9.907 8.056 3.071 1.00 0.00 H new ATOM 862 N VAL B 23 10.177 2.252 -0.838 1.00 0.00 N ATOM 863 CA VAL B 23 10.844 0.997 -1.159 1.00 0.00 C ATOM 864 C VAL B 23 11.868 1.204 -2.271 1.00 0.00 C ATOM 865 O VAL B 23 13.017 0.773 -2.162 1.00 0.00 O ATOM 866 CB VAL B 23 9.837 -0.090 -1.603 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.561 -1.383 -1.943 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.781 -0.336 -0.534 1.00 0.00 C ATOM 0 H VAL B 23 9.161 2.224 -0.929 1.00 0.00 H new ATOM 0 HA VAL B 23 11.344 0.661 -0.251 1.00 0.00 H new ATOM 0 HB VAL B 23 9.330 0.271 -2.498 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.836 -2.135 -2.253 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.266 -1.203 -2.754 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.101 -1.739 -1.066 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.089 -1.105 -0.877 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.264 -0.666 0.386 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.233 0.587 -0.345 1.00 0.00 H new ATOM 878 N GLN B 24 11.447 1.872 -3.336 1.00 0.00 N ATOM 879 CA GLN B 24 12.329 2.136 -4.465 1.00 0.00 C ATOM 880 C GLN B 24 13.444 3.104 -4.075 1.00 0.00 C ATOM 881 O GLN B 24 14.579 2.967 -4.530 1.00 0.00 O ATOM 882 CB GLN B 24 11.533 2.689 -5.648 1.00 0.00 C ATOM 883 CG GLN B 24 10.423 1.760 -6.107 1.00 0.00 C ATOM 884 CD GLN B 24 9.663 2.298 -7.300 1.00 0.00 C ATOM 885 OE1 GLN B 24 10.202 2.395 -8.402 1.00 0.00 O ATOM 886 NE2 GLN B 24 8.408 2.656 -7.089 1.00 0.00 N ATOM 0 H GLN B 24 10.502 2.241 -3.442 1.00 0.00 H new ATOM 0 HA GLN B 24 12.787 1.193 -4.762 1.00 0.00 H new ATOM 0 HB2 GLN B 24 11.102 3.651 -5.370 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.212 2.873 -6.481 1.00 0.00 H new ATOM 0 HG2 GLN B 24 10.850 0.790 -6.361 1.00 0.00 H new ATOM 0 HG3 GLN B 24 9.728 1.597 -5.283 1.00 0.00 H new ATOM 0 HE21 GLN B 24 7.999 2.559 -6.159 1.00 0.00 H new ATOM 0 HE22 GLN B 24 7.848 3.029 -7.856 1.00 0.00 H new ATOM 895 N ALA B 25 13.119 4.069 -3.225 1.00 0.00 N ATOM 896 CA ALA B 25 14.097 5.050 -2.768 1.00 0.00 C ATOM 897 C ALA B 25 15.153 4.381 -1.902 1.00 0.00 C ATOM 898 O ALA B 25 16.349 4.601 -2.081 1.00 0.00 O ATOM 899 CB ALA B 25 13.417 6.177 -2.004 1.00 0.00 C ATOM 0 H ALA B 25 12.184 4.194 -2.837 1.00 0.00 H new ATOM 0 HA ALA B 25 14.585 5.479 -3.643 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.166 6.896 -1.673 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.698 6.675 -2.654 1.00 0.00 H new ATOM 0 HB3 ALA B 25 12.899 5.768 -1.137 1.00 0.00 H new ATOM 905 N LEU B 26 14.699 3.546 -0.975 1.00 0.00 N ATOM 906 CA LEU B 26 15.592 2.823 -0.090 1.00 0.00 C ATOM 907 C LEU B 26 16.489 1.898 -0.896 1.00 0.00 C ATOM 908 O LEU B 26 17.696 1.840 -0.669 1.00 0.00 O ATOM 909 CB LEU B 26 14.794 2.012 0.932 1.00 0.00 C ATOM 910 CG LEU B 26 13.998 2.834 1.945 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.085 1.936 2.761 1.00 0.00 C ATOM 912 CD2 LEU B 26 14.938 3.599 2.855 1.00 0.00 C ATOM 0 H LEU B 26 13.709 3.355 -0.819 1.00 0.00 H new ATOM 0 HA LEU B 26 16.210 3.546 0.443 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.104 1.362 0.395 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.483 1.366 1.476 1.00 0.00 H new ATOM 0 HG LEU B 26 13.380 3.549 1.401 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.526 2.539 3.477 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.389 1.424 2.096 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.683 1.199 3.296 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.358 4.180 3.572 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.578 2.897 3.390 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.556 4.271 2.259 1.00 0.00 H new ATOM 924 N ARG B 27 15.893 1.181 -1.849 1.00 0.00 N ATOM 925 CA ARG B 27 16.644 0.264 -2.694 1.00 0.00 C ATOM 926 C ARG B 27 17.651 1.010 -3.561 1.00 0.00 C ATOM 927 O ARG B 27 18.689 0.468 -3.937 1.00 0.00 O ATOM 928 CB ARG B 27 15.695 -0.553 -3.573 1.00 0.00 C ATOM 929 CG ARG B 27 15.101 -1.761 -2.872 1.00 0.00 C ATOM 930 CD ARG B 27 13.903 -2.308 -3.626 1.00 0.00 C ATOM 931 NE ARG B 27 13.535 -3.650 -3.175 1.00 0.00 N ATOM 932 CZ ARG B 27 12.508 -4.348 -3.664 1.00 0.00 C ATOM 933 NH1 ARG B 27 11.755 -3.844 -4.631 1.00 0.00 N ATOM 934 NH2 ARG B 27 12.251 -5.567 -3.208 1.00 0.00 N ATOM 0 H ARG B 27 14.894 1.220 -2.052 1.00 0.00 H new ATOM 0 HA ARG B 27 17.195 -0.414 -2.042 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.885 0.092 -3.915 1.00 0.00 H new ATOM 0 HB3 ARG B 27 16.233 -0.887 -4.460 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.859 -2.538 -2.779 1.00 0.00 H new ATOM 0 HG3 ARG B 27 14.801 -1.485 -1.861 1.00 0.00 H new ATOM 0 HD2 ARG B 27 13.055 -1.636 -3.494 1.00 0.00 H new ATOM 0 HD3 ARG B 27 14.127 -2.333 -4.692 1.00 0.00 H new ATOM 0 HE ARG B 27 14.098 -4.079 -2.441 1.00 0.00 H new ATOM 0 HH11 ARG B 27 11.959 -2.918 -5.006 1.00 0.00 H new ATOM 0 HH12 ARG B 27 10.972 -4.383 -5.000 1.00 0.00 H new ATOM 0 HH21 ARG B 27 12.839 -5.974 -2.481 1.00 0.00 H new ATOM 0 HH22 ARG B 27 11.465 -6.097 -3.584 1.00 0.00 H new ATOM 948 N HIS B 28 17.342 2.255 -3.863 1.00 0.00 N ATOM 949 CA HIS B 28 18.216 3.086 -4.671 1.00 0.00 C ATOM 950 C HIS B 28 19.362 3.616 -3.822 1.00 0.00 C ATOM 951 O HIS B 28 20.519 3.629 -4.243 1.00 0.00 O ATOM 952 CB HIS B 28 17.418 4.255 -5.245 1.00 0.00 C ATOM 953 CG HIS B 28 18.186 5.130 -6.187 1.00 0.00 C ATOM 954 ND1 HIS B 28 18.693 4.702 -7.393 1.00 0.00 N ATOM 955 CD2 HIS B 28 18.524 6.439 -6.085 1.00 0.00 C ATOM 956 CE1 HIS B 28 19.307 5.738 -7.974 1.00 0.00 C ATOM 957 NE2 HIS B 28 19.235 6.819 -7.220 1.00 0.00 N ATOM 0 H HIS B 28 16.485 2.718 -3.559 1.00 0.00 H new ATOM 0 HA HIS B 28 18.626 2.489 -5.486 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.545 3.861 -5.765 1.00 0.00 H new ATOM 0 HB3 HIS B 28 17.049 4.866 -4.421 1.00 0.00 H new ATOM 0 HD2 HIS B 28 18.280 7.085 -5.254 1.00 0.00 H new ATOM 0 HE1 HIS B 28 19.798 5.696 -8.935 1.00 0.00 H new ATOM 0 HE2 HIS B 28 19.620 7.741 -7.426 1.00 0.00 H new ATOM 965 N LYS B 29 19.017 4.069 -2.630 1.00 0.00 N ATOM 966 CA LYS B 29 19.983 4.633 -1.703 1.00 0.00 C ATOM 967 C LYS B 29 20.922 3.572 -1.140 1.00 0.00 C ATOM 968 O LYS B 29 22.136 3.765 -1.113 1.00 0.00 O ATOM 969 CB LYS B 29 19.245 5.348 -0.566 1.00 0.00 C ATOM 970 CG LYS B 29 20.157 6.033 0.442 1.00 0.00 C ATOM 971 CD LYS B 29 19.357 6.767 1.504 1.00 0.00 C ATOM 972 CE LYS B 29 18.535 7.899 0.906 1.00 0.00 C ATOM 973 NZ LYS B 29 17.640 8.528 1.910 1.00 0.00 N ATOM 0 H LYS B 29 18.060 4.057 -2.277 1.00 0.00 H new ATOM 0 HA LYS B 29 20.597 5.348 -2.251 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.575 6.092 -0.996 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.622 4.624 -0.041 1.00 0.00 H new ATOM 0 HG2 LYS B 29 20.800 5.291 0.916 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.810 6.736 -0.075 1.00 0.00 H new ATOM 0 HD2 LYS B 29 18.695 6.065 2.011 1.00 0.00 H new ATOM 0 HD3 LYS B 29 20.034 7.168 2.258 1.00 0.00 H new ATOM 0 HE2 LYS B 29 19.204 8.654 0.494 1.00 0.00 H new ATOM 0 HE3 LYS B 29 17.938 7.516 0.078 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 17.098 9.294 1.461 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 16.984 7.814 2.286 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 18.210 8.917 2.688 1.00 0.00 H new