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= 0.995 K(o=0.75,f=-1.9) USER MOD Set 1.2: B 16 ASN : amide:sc= -0.24 K(o=0.75,f=-6.2!) USER MOD Set 2.1: B 3 GLN : amide:sc= 0.51 K(o=1.6,f=-5.3!) USER MOD Set 2.2: B 7 LYS NZ :NH3+ 151:sc= 1.09 (180deg=0) USER MOD Set 3.1: A 4 GLN : amide:sc= -0.4 K(o=-0.4,f=-2.6) USER MOD Set 3.2: A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -102:sc= 0.084 (180deg=-0.0287) USER MOD Single : A 11 GLN : amide:sc= -1.79! K(o=-1.8!,f=-0.097) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0.0697 X(o=0.07,f=0) USER MOD Single : A 21 GLN : amide:sc= 0.899 K(o=0.9,f=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 GLU N :NH3+ -118:sc= -1.39 (180deg=-1.72!) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 GLN : amide:sc= -2.05 K(o=-2,f=-0.44) USER MOD Single : B 13 LYS NZ :NH3+ 164:sc= 0.686 (180deg=0.0741) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ -155:sc= 1.17 (180deg=0.462) USER MOD Single : B 21 GLN : amide:sc= 0.303 X(o=0.3,f=-0.059) USER MOD Single : B 22 LYS NZ :NH3+ 165:sc= 1.15 (180deg=1.01) USER MOD Single : B 24 GLN : amide:sc= -0.866 K(o=-0.87,f=-3.4!) USER MOD Single : B 28 HIS : no HD1:sc= -0.177 X(o=-0.18,f=0.0018) USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -19.100 -0.879 -6.166 1.00 0.00 N ATOM 8 CA GLU A 1 -19.934 -1.602 -5.219 1.00 0.00 C ATOM 9 C GLU A 1 -19.134 -1.935 -3.959 1.00 0.00 C ATOM 10 O GLU A 1 -17.902 -1.965 -3.992 1.00 0.00 O ATOM 11 CB GLU A 1 -20.471 -2.886 -5.865 1.00 0.00 C ATOM 12 CG GLU A 1 -21.462 -3.637 -4.994 1.00 0.00 C ATOM 13 CD GLU A 1 -22.641 -2.777 -4.585 1.00 0.00 C ATOM 14 OE1 GLU A 1 -23.435 -2.394 -5.470 1.00 0.00 O ATOM 15 OE2 GLU A 1 -22.764 -2.469 -3.381 1.00 0.00 O ATOM 0 H1 GLU A 1 -19.331 0.134 -6.129 1.00 0.00 H new ATOM 0 H2 GLU A 1 -18.098 -1.015 -5.921 1.00 0.00 H new ATOM 0 H3 GLU A 1 -19.273 -1.239 -7.126 1.00 0.00 H new ATOM 0 HA GLU A 1 -20.778 -0.972 -4.938 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -20.950 -2.634 -6.811 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.633 -3.544 -6.097 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -21.824 -4.512 -5.533 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -20.954 -4.000 -4.101 1.00 0.00 H new ATOM 22 N VAL A 2 -19.838 -2.185 -2.858 1.00 0.00 N ATOM 23 CA VAL A 2 -19.200 -2.518 -1.589 1.00 0.00 C ATOM 24 C VAL A 2 -18.232 -3.689 -1.753 1.00 0.00 C ATOM 25 O VAL A 2 -17.066 -3.588 -1.380 1.00 0.00 O ATOM 26 CB VAL A 2 -20.247 -2.861 -0.508 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.576 -3.120 0.830 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.272 -1.746 -0.383 1.00 0.00 C ATOM 0 H VAL A 2 -20.857 -2.163 -2.820 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.642 -1.638 -1.269 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.763 -3.771 -0.812 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -20.333 -3.360 1.576 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.884 -3.956 0.734 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -19.029 -2.230 1.141 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -22.001 -2.007 0.384 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.770 -0.819 -0.106 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.781 -1.611 -1.337 1.00 0.00 H new ATOM 38 N ALA A 3 -18.719 -4.789 -2.320 1.00 0.00 N ATOM 39 CA ALA A 3 -17.896 -5.980 -2.543 1.00 0.00 C ATOM 40 C ALA A 3 -16.644 -5.654 -3.358 1.00 0.00 C ATOM 41 O ALA A 3 -15.558 -6.166 -3.084 1.00 0.00 O ATOM 42 CB ALA A 3 -18.712 -7.051 -3.244 1.00 0.00 C ATOM 0 H ALA A 3 -19.684 -4.883 -2.636 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.572 -6.350 -1.570 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -18.092 -7.933 -3.406 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.569 -7.318 -2.626 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.061 -6.672 -4.204 1.00 0.00 H new ATOM 48 N GLN A 4 -16.803 -4.792 -4.353 1.00 0.00 N ATOM 49 CA GLN A 4 -15.691 -4.384 -5.206 1.00 0.00 C ATOM 50 C GLN A 4 -14.674 -3.594 -4.404 1.00 0.00 C ATOM 51 O GLN A 4 -13.472 -3.807 -4.506 1.00 0.00 O ATOM 52 CB GLN A 4 -16.197 -3.513 -6.349 1.00 0.00 C ATOM 53 CG GLN A 4 -17.304 -4.148 -7.176 1.00 0.00 C ATOM 54 CD GLN A 4 -16.839 -5.360 -7.958 1.00 0.00 C ATOM 55 OE1 GLN A 4 -16.421 -6.365 -7.386 1.00 0.00 O ATOM 56 NE2 GLN A 4 -16.901 -5.268 -9.277 1.00 0.00 N ATOM 0 H GLN A 4 -17.695 -4.359 -4.591 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.223 -5.283 -5.607 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.561 -2.571 -5.939 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.361 -3.273 -7.006 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.121 -4.440 -6.516 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -17.703 -3.407 -7.869 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -17.254 -4.416 -9.713 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -16.595 -6.049 -9.858 1.00 0.00 H new ATOM 65 N LEU A 5 -15.171 -2.677 -3.599 1.00 0.00 N ATOM 66 CA LEU A 5 -14.316 -1.853 -2.770 1.00 0.00 C ATOM 67 C LEU A 5 -13.618 -2.711 -1.723 1.00 0.00 C ATOM 68 O LEU A 5 -12.447 -2.505 -1.427 1.00 0.00 O ATOM 69 CB LEU A 5 -15.140 -0.747 -2.121 1.00 0.00 C ATOM 70 CG LEU A 5 -15.586 0.364 -3.070 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.538 1.316 -2.366 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.383 1.123 -3.615 1.00 0.00 C ATOM 0 H LEU A 5 -16.168 -2.483 -3.501 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.548 -1.388 -3.388 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.024 -1.192 -1.665 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.555 -0.304 -1.315 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.111 -0.095 -3.908 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -16.845 2.101 -3.057 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.416 0.767 -2.027 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.036 1.764 -1.508 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.724 1.909 -4.289 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.829 1.568 -2.789 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.735 0.436 -4.158 1.00 0.00 H new ATOM 84 N GLU A 6 -14.336 -3.693 -1.195 1.00 0.00 N ATOM 85 CA GLU A 6 -13.789 -4.610 -0.202 1.00 0.00 C ATOM 86 C GLU A 6 -12.641 -5.419 -0.790 1.00 0.00 C ATOM 87 O GLU A 6 -11.598 -5.589 -0.153 1.00 0.00 O ATOM 88 CB GLU A 6 -14.878 -5.562 0.295 1.00 0.00 C ATOM 89 CG GLU A 6 -15.850 -4.933 1.279 1.00 0.00 C ATOM 90 CD GLU A 6 -15.250 -4.730 2.656 1.00 0.00 C ATOM 91 OE1 GLU A 6 -14.050 -5.025 2.845 1.00 0.00 O ATOM 92 OE2 GLU A 6 -15.986 -4.293 3.565 1.00 0.00 O ATOM 0 H GLU A 6 -15.309 -3.877 -1.441 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.414 -4.019 0.634 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.437 -5.937 -0.562 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.405 -6.423 0.768 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -16.183 -3.971 0.888 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.734 -5.566 1.363 1.00 0.00 H new ATOM 99 N LYS A 7 -12.827 -5.917 -2.010 1.00 0.00 N ATOM 100 CA LYS A 7 -11.794 -6.706 -2.661 1.00 0.00 C ATOM 101 C LYS A 7 -10.628 -5.811 -3.073 1.00 0.00 C ATOM 102 O LYS A 7 -9.486 -6.266 -3.184 1.00 0.00 O ATOM 103 CB LYS A 7 -12.369 -7.466 -3.850 1.00 0.00 C ATOM 104 CG LYS A 7 -12.719 -6.568 -4.989 1.00 0.00 C ATOM 105 CD LYS A 7 -12.986 -7.345 -6.266 1.00 0.00 C ATOM 106 CE LYS A 7 -14.174 -8.285 -6.105 1.00 0.00 C ATOM 107 NZ LYS A 7 -14.432 -9.075 -7.335 1.00 0.00 N ATOM 0 H LYS A 7 -13.676 -5.788 -2.560 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.414 -7.445 -1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -11.645 -8.209 -4.186 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -13.259 -8.009 -3.533 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.601 -5.982 -4.730 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -11.905 -5.863 -5.157 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.178 -6.650 -7.083 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -12.100 -7.919 -6.537 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.989 -8.963 -5.272 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.063 -7.706 -5.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -15.248 -9.701 -7.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.634 -8.430 -8.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -13.594 -9.648 -7.561 1.00 0.00 H new ATOM 121 N GLU A 8 -10.918 -4.529 -3.258 1.00 0.00 N ATOM 122 CA GLU A 8 -9.907 -3.555 -3.617 1.00 0.00 C ATOM 123 C GLU A 8 -9.106 -3.166 -2.375 1.00 0.00 C ATOM 124 O GLU A 8 -7.881 -3.026 -2.427 1.00 0.00 O ATOM 125 CB GLU A 8 -10.569 -2.330 -4.238 1.00 0.00 C ATOM 126 CG GLU A 8 -9.593 -1.234 -4.608 1.00 0.00 C ATOM 127 CD GLU A 8 -8.612 -1.653 -5.688 1.00 0.00 C ATOM 128 OE1 GLU A 8 -8.780 -2.738 -6.281 1.00 0.00 O ATOM 129 OE2 GLU A 8 -7.664 -0.889 -5.952 1.00 0.00 O ATOM 0 H GLU A 8 -11.857 -4.141 -3.163 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.225 -3.988 -4.349 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.114 -2.636 -5.131 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.303 -1.930 -3.538 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.148 -0.360 -4.949 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.039 -0.933 -3.719 1.00 0.00 H new ATOM 136 N VAL A 9 -9.806 -3.023 -1.254 1.00 0.00 N ATOM 137 CA VAL A 9 -9.174 -2.686 0.014 1.00 0.00 C ATOM 138 C VAL A 9 -8.201 -3.788 0.391 1.00 0.00 C ATOM 139 O VAL A 9 -7.051 -3.528 0.748 1.00 0.00 O ATOM 140 CB VAL A 9 -10.215 -2.498 1.147 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.542 -2.484 2.513 1.00 0.00 C ATOM 142 CG2 VAL A 9 -11.005 -1.214 0.941 1.00 0.00 C ATOM 0 H VAL A 9 -10.818 -3.137 -1.200 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.648 -1.739 -0.109 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.902 -3.344 1.112 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.296 -2.351 3.289 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.021 -3.428 2.672 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.826 -1.663 2.558 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.731 -1.100 1.746 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.324 -0.363 0.943 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.528 -1.258 -0.015 1.00 0.00 H new ATOM 152 N ALA A 10 -8.667 -5.023 0.276 1.00 0.00 N ATOM 153 CA ALA A 10 -7.845 -6.183 0.579 1.00 0.00 C ATOM 154 C ALA A 10 -6.664 -6.272 -0.381 1.00 0.00 C ATOM 155 O ALA A 10 -5.602 -6.780 -0.025 1.00 0.00 O ATOM 156 CB ALA A 10 -8.677 -7.455 0.514 1.00 0.00 C ATOM 0 H ALA A 10 -9.615 -5.247 -0.027 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.457 -6.072 1.591 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.047 -8.314 0.743 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.489 -7.396 1.239 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.093 -7.567 -0.487 1.00 0.00 H new ATOM 162 N GLN A 11 -6.857 -5.761 -1.593 1.00 0.00 N ATOM 163 CA GLN A 11 -5.813 -5.766 -2.606 1.00 0.00 C ATOM 164 C GLN A 11 -4.735 -4.758 -2.236 1.00 0.00 C ATOM 165 O GLN A 11 -3.542 -5.057 -2.280 1.00 0.00 O ATOM 166 CB GLN A 11 -6.395 -5.420 -3.979 1.00 0.00 C ATOM 167 CG GLN A 11 -5.558 -5.937 -5.140 1.00 0.00 C ATOM 168 CD GLN A 11 -5.642 -7.446 -5.312 1.00 0.00 C ATOM 169 OE1 GLN A 11 -4.873 -8.039 -6.070 1.00 0.00 O ATOM 170 NE2 GLN A 11 -6.591 -8.077 -4.634 1.00 0.00 N ATOM 0 H GLN A 11 -7.733 -5.336 -1.896 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.377 -6.764 -2.654 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.401 -5.834 -4.054 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.489 -4.337 -4.063 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.886 -5.454 -6.060 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.517 -5.653 -4.985 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.210 -7.553 -4.015 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.702 -9.086 -4.731 1.00 0.00 H new ATOM 179 N ALA A 12 -5.172 -3.564 -1.854 1.00 0.00 N ATOM 180 CA ALA A 12 -4.253 -2.508 -1.458 1.00 0.00 C ATOM 181 C ALA A 12 -3.491 -2.916 -0.212 1.00 0.00 C ATOM 182 O ALA A 12 -2.272 -2.771 -0.155 1.00 0.00 O ATOM 183 CB ALA A 12 -4.984 -1.202 -1.225 1.00 0.00 C ATOM 0 H ALA A 12 -6.157 -3.304 -1.811 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.545 -2.354 -2.272 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.270 -0.433 -0.930 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.487 -0.898 -2.143 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.722 -1.334 -0.434 1.00 0.00 H new ATOM 189 N GLU A 13 -4.218 -3.445 0.768 1.00 0.00 N ATOM 190 CA GLU A 13 -3.615 -3.906 2.013 1.00 0.00 C ATOM 191 C GLU A 13 -2.593 -4.998 1.730 1.00 0.00 C ATOM 192 O GLU A 13 -1.554 -5.067 2.381 1.00 0.00 O ATOM 193 CB GLU A 13 -4.686 -4.434 2.971 1.00 0.00 C ATOM 194 CG GLU A 13 -5.373 -3.357 3.797 1.00 0.00 C ATOM 195 CD GLU A 13 -4.446 -2.691 4.802 1.00 0.00 C ATOM 196 OE1 GLU A 13 -3.223 -2.936 4.760 1.00 0.00 O ATOM 197 OE2 GLU A 13 -4.939 -1.903 5.636 1.00 0.00 O ATOM 0 H GLU A 13 -5.230 -3.565 0.723 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.114 -3.060 2.483 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.440 -4.970 2.395 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.228 -5.157 3.646 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.778 -2.598 3.128 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.217 -3.798 4.327 1.00 0.00 H new ATOM 204 N ALA A 14 -2.881 -5.839 0.742 1.00 0.00 N ATOM 205 CA ALA A 14 -1.968 -6.908 0.370 1.00 0.00 C ATOM 206 C ALA A 14 -0.649 -6.321 -0.116 1.00 0.00 C ATOM 207 O ALA A 14 0.423 -6.729 0.332 1.00 0.00 O ATOM 208 CB ALA A 14 -2.582 -7.800 -0.696 1.00 0.00 C ATOM 0 H ALA A 14 -3.736 -5.800 0.188 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.777 -7.522 1.250 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.880 -8.592 -0.957 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.502 -8.243 -0.314 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.806 -7.207 -1.583 1.00 0.00 H new ATOM 214 N GLU A 15 -0.736 -5.340 -1.011 1.00 0.00 N ATOM 215 CA GLU A 15 0.455 -4.683 -1.523 1.00 0.00 C ATOM 216 C GLU A 15 1.138 -3.928 -0.403 1.00 0.00 C ATOM 217 O GLU A 15 2.327 -4.089 -0.171 1.00 0.00 O ATOM 218 CB GLU A 15 0.126 -3.693 -2.635 1.00 0.00 C ATOM 219 CG GLU A 15 -0.232 -4.332 -3.958 1.00 0.00 C ATOM 220 CD GLU A 15 -0.267 -3.314 -5.080 1.00 0.00 C ATOM 221 OE1 GLU A 15 -0.946 -2.274 -4.931 1.00 0.00 O ATOM 222 OE2 GLU A 15 0.400 -3.538 -6.114 1.00 0.00 O ATOM 0 H GLU A 15 -1.614 -4.987 -1.392 1.00 0.00 H new ATOM 0 HA GLU A 15 1.106 -5.458 -1.927 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.705 -3.066 -2.312 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.982 -3.035 -2.784 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.494 -5.110 -4.195 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.204 -4.818 -3.876 1.00 0.00 H new ATOM 229 N ASN A 16 0.351 -3.103 0.278 1.00 0.00 N ATOM 230 CA ASN A 16 0.823 -2.282 1.388 1.00 0.00 C ATOM 231 C ASN A 16 1.612 -3.115 2.394 1.00 0.00 C ATOM 232 O ASN A 16 2.719 -2.746 2.792 1.00 0.00 O ATOM 233 CB ASN A 16 -0.384 -1.640 2.078 1.00 0.00 C ATOM 234 CG ASN A 16 -0.013 -0.543 3.057 1.00 0.00 C ATOM 235 OD1 ASN A 16 0.618 -0.789 4.082 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.430 0.679 2.758 1.00 0.00 N ATOM 0 H ASN A 16 -0.641 -2.984 0.074 1.00 0.00 H new ATOM 0 HA ASN A 16 1.488 -1.511 0.998 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.049 -1.228 1.319 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.943 -2.412 2.606 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.229 1.455 3.389 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.951 0.843 1.897 1.00 0.00 H new ATOM 243 N TYR A 17 1.029 -4.241 2.790 1.00 0.00 N ATOM 244 CA TYR A 17 1.651 -5.149 3.746 1.00 0.00 C ATOM 245 C TYR A 17 3.029 -5.589 3.259 1.00 0.00 C ATOM 246 O TYR A 17 3.964 -5.718 4.045 1.00 0.00 O ATOM 247 CB TYR A 17 0.754 -6.375 3.953 1.00 0.00 C ATOM 248 CG TYR A 17 1.156 -7.246 5.118 1.00 0.00 C ATOM 249 CD1 TYR A 17 1.233 -6.728 6.403 1.00 0.00 C ATOM 250 CD2 TYR A 17 1.442 -8.592 4.933 1.00 0.00 C ATOM 251 CE1 TYR A 17 1.590 -7.526 7.473 1.00 0.00 C ATOM 252 CE2 TYR A 17 1.801 -9.396 5.996 1.00 0.00 C ATOM 253 CZ TYR A 17 1.871 -8.861 7.264 1.00 0.00 C ATOM 254 OH TYR A 17 2.224 -9.663 8.325 1.00 0.00 O ATOM 0 H TYR A 17 0.115 -4.549 2.459 1.00 0.00 H new ATOM 0 HA TYR A 17 1.774 -4.624 4.693 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.272 -6.039 4.102 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.764 -6.976 3.044 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.010 -5.684 6.569 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.383 -9.017 3.942 1.00 0.00 H new ATOM 0 HE1 TYR A 17 1.649 -7.108 8.467 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.026 -10.440 5.835 1.00 0.00 H new ATOM 0 HH TYR A 17 2.387 -10.575 8.006 1.00 0.00 H new ATOM 264 N GLN A 18 3.145 -5.815 1.958 1.00 0.00 N ATOM 265 CA GLN A 18 4.403 -6.238 1.360 1.00 0.00 C ATOM 266 C GLN A 18 5.355 -5.056 1.193 1.00 0.00 C ATOM 267 O GLN A 18 6.552 -5.173 1.448 1.00 0.00 O ATOM 268 CB GLN A 18 4.146 -6.887 0.000 1.00 0.00 C ATOM 269 CG GLN A 18 3.296 -8.142 0.072 1.00 0.00 C ATOM 270 CD GLN A 18 2.984 -8.714 -1.299 1.00 0.00 C ATOM 271 OE1 GLN A 18 3.885 -9.078 -2.053 1.00 0.00 O ATOM 272 NE2 GLN A 18 1.703 -8.789 -1.635 1.00 0.00 N ATOM 0 H GLN A 18 2.378 -5.712 1.293 1.00 0.00 H new ATOM 0 HA GLN A 18 4.867 -6.964 2.027 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.655 -6.163 -0.651 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.102 -7.133 -0.461 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.815 -8.894 0.666 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.363 -7.916 0.588 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.985 -8.477 -0.981 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.436 -9.159 -2.547 1.00 0.00 H new ATOM 281 N LEU A 19 4.814 -3.922 0.757 1.00 0.00 N ATOM 282 CA LEU A 19 5.614 -2.718 0.539 1.00 0.00 C ATOM 283 C LEU A 19 6.358 -2.318 1.802 1.00 0.00 C ATOM 284 O LEU A 19 7.553 -2.055 1.758 1.00 0.00 O ATOM 285 CB LEU A 19 4.743 -1.539 0.093 1.00 0.00 C ATOM 286 CG LEU A 19 3.795 -1.795 -1.080 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.135 -0.498 -1.508 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.519 -2.438 -2.252 1.00 0.00 C ATOM 0 H LEU A 19 3.822 -3.810 0.547 1.00 0.00 H new ATOM 0 HA LEU A 19 6.329 -2.957 -0.248 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.149 -1.212 0.946 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.400 -0.711 -0.174 1.00 0.00 H new ATOM 0 HG LEU A 19 3.026 -2.492 -0.747 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.462 -0.691 -2.344 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.568 -0.085 -0.673 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.900 0.215 -1.815 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.815 -2.605 -3.067 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.318 -1.779 -2.592 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.944 -3.391 -1.938 1.00 0.00 H new ATOM 300 N GLU A 20 5.646 -2.257 2.922 1.00 0.00 N ATOM 301 CA GLU A 20 6.254 -1.867 4.189 1.00 0.00 C ATOM 302 C GLU A 20 7.378 -2.822 4.581 1.00 0.00 C ATOM 303 O GLU A 20 8.412 -2.396 5.090 1.00 0.00 O ATOM 304 CB GLU A 20 5.202 -1.792 5.299 1.00 0.00 C ATOM 305 CG GLU A 20 4.075 -0.819 4.992 1.00 0.00 C ATOM 306 CD GLU A 20 3.270 -0.444 6.217 1.00 0.00 C ATOM 307 OE1 GLU A 20 2.761 -1.354 6.906 1.00 0.00 O ATOM 308 OE2 GLU A 20 3.142 0.768 6.495 1.00 0.00 O ATOM 0 H GLU A 20 4.650 -2.472 2.979 1.00 0.00 H new ATOM 0 HA GLU A 20 6.686 -0.875 4.056 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.782 -2.785 5.460 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.686 -1.495 6.230 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.493 0.084 4.548 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.412 -1.262 4.249 1.00 0.00 H new ATOM 315 N GLN A 21 7.185 -4.107 4.320 1.00 0.00 N ATOM 316 CA GLN A 21 8.202 -5.103 4.634 1.00 0.00 C ATOM 317 C GLN A 21 9.417 -4.906 3.735 1.00 0.00 C ATOM 318 O GLN A 21 10.563 -4.940 4.197 1.00 0.00 O ATOM 319 CB GLN A 21 7.642 -6.513 4.459 1.00 0.00 C ATOM 320 CG GLN A 21 6.482 -6.828 5.387 1.00 0.00 C ATOM 321 CD GLN A 21 5.970 -8.242 5.220 1.00 0.00 C ATOM 322 OE1 GLN A 21 6.630 -9.207 5.608 1.00 0.00 O ATOM 323 NE2 GLN A 21 4.796 -8.375 4.627 1.00 0.00 N ATOM 0 H GLN A 21 6.338 -4.484 3.894 1.00 0.00 H new ATOM 0 HA GLN A 21 8.504 -4.978 5.674 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.315 -6.639 3.427 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.440 -7.235 4.631 1.00 0.00 H new ATOM 0 HG2 GLN A 21 6.797 -6.679 6.420 1.00 0.00 H new ATOM 0 HG3 GLN A 21 5.669 -6.127 5.198 1.00 0.00 H new ATOM 0 HE21 GLN A 21 4.283 -7.548 4.321 1.00 0.00 H new ATOM 0 HE22 GLN A 21 4.404 -9.304 4.475 1.00 0.00 H new ATOM 332 N GLU A 22 9.146 -4.684 2.454 1.00 0.00 N ATOM 333 CA GLU A 22 10.189 -4.460 1.465 1.00 0.00 C ATOM 334 C GLU A 22 10.941 -3.172 1.791 1.00 0.00 C ATOM 335 O GLU A 22 12.172 -3.130 1.749 1.00 0.00 O ATOM 336 CB GLU A 22 9.563 -4.400 0.067 1.00 0.00 C ATOM 337 CG GLU A 22 10.573 -4.359 -1.064 1.00 0.00 C ATOM 338 CD GLU A 22 10.140 -5.193 -2.253 1.00 0.00 C ATOM 339 OE1 GLU A 22 9.887 -6.404 -2.073 1.00 0.00 O ATOM 340 OE2 GLU A 22 10.058 -4.655 -3.375 1.00 0.00 O ATOM 0 H GLU A 22 8.200 -4.655 2.074 1.00 0.00 H new ATOM 0 HA GLU A 22 10.903 -5.283 1.486 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.918 -5.268 -0.068 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.927 -3.517 0.003 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.718 -3.326 -1.381 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.536 -4.719 -0.702 1.00 0.00 H new ATOM 347 N VAL A 23 10.188 -2.136 2.155 1.00 0.00 N ATOM 348 CA VAL A 23 10.766 -0.853 2.530 1.00 0.00 C ATOM 349 C VAL A 23 11.640 -1.011 3.768 1.00 0.00 C ATOM 350 O VAL A 23 12.771 -0.531 3.796 1.00 0.00 O ATOM 351 CB VAL A 23 9.670 0.211 2.792 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.218 1.397 3.574 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.073 0.687 1.480 1.00 0.00 C ATOM 0 H VAL A 23 9.169 -2.164 2.197 1.00 0.00 H new ATOM 0 HA VAL A 23 11.377 -0.509 1.696 1.00 0.00 H new ATOM 0 HB VAL A 23 8.891 -0.258 3.393 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.422 2.123 3.739 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.601 1.054 4.535 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.024 1.865 3.008 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.305 1.434 1.680 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.856 1.128 0.863 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.629 -0.158 0.954 1.00 0.00 H new ATOM 363 N ALA A 24 11.115 -1.699 4.781 1.00 0.00 N ATOM 364 CA ALA A 24 11.858 -1.931 6.016 1.00 0.00 C ATOM 365 C ALA A 24 13.178 -2.627 5.727 1.00 0.00 C ATOM 366 O ALA A 24 14.213 -2.265 6.279 1.00 0.00 O ATOM 367 CB ALA A 24 11.039 -2.764 6.990 1.00 0.00 C ATOM 0 H ALA A 24 10.179 -2.104 4.770 1.00 0.00 H new ATOM 0 HA ALA A 24 12.063 -0.961 6.469 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.612 -2.924 7.903 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.114 -2.239 7.230 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.803 -3.726 6.536 1.00 0.00 H new ATOM 373 N GLN A 25 13.133 -3.623 4.849 1.00 0.00 N ATOM 374 CA GLN A 25 14.328 -4.368 4.477 1.00 0.00 C ATOM 375 C GLN A 25 15.349 -3.442 3.822 1.00 0.00 C ATOM 376 O GLN A 25 16.523 -3.437 4.193 1.00 0.00 O ATOM 377 CB GLN A 25 13.960 -5.514 3.532 1.00 0.00 C ATOM 378 CG GLN A 25 15.123 -6.436 3.206 1.00 0.00 C ATOM 379 CD GLN A 25 14.712 -7.592 2.319 1.00 0.00 C ATOM 380 OE1 GLN A 25 14.337 -7.401 1.163 1.00 0.00 O ATOM 381 NE2 GLN A 25 14.761 -8.796 2.862 1.00 0.00 N ATOM 0 H GLN A 25 12.281 -3.933 4.382 1.00 0.00 H new ATOM 0 HA GLN A 25 14.774 -4.789 5.378 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.158 -6.100 3.981 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.568 -5.096 2.605 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.909 -5.864 2.712 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.546 -6.825 4.132 1.00 0.00 H new ATOM 0 HE21 GLN A 25 15.079 -8.909 3.825 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.481 -9.612 2.318 1.00 0.00 H new ATOM 390 N LEU A 26 14.895 -2.649 2.860 1.00 0.00 N ATOM 391 CA LEU A 26 15.774 -1.716 2.167 1.00 0.00 C ATOM 392 C LEU A 26 16.323 -0.659 3.127 1.00 0.00 C ATOM 393 O LEU A 26 17.515 -0.367 3.117 1.00 0.00 O ATOM 394 CB LEU A 26 15.044 -1.042 1.006 1.00 0.00 C ATOM 395 CG LEU A 26 14.540 -1.984 -0.093 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.766 -1.210 -1.145 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.701 -2.717 -0.742 1.00 0.00 C ATOM 0 H LEU A 26 13.926 -2.633 2.542 1.00 0.00 H new ATOM 0 HA LEU A 26 16.612 -2.287 1.768 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.193 -0.491 1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.714 -0.311 0.554 1.00 0.00 H new ATOM 0 HG LEU A 26 13.875 -2.715 0.367 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.416 -1.895 -1.917 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.911 -0.720 -0.680 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.415 -0.458 -1.594 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.323 -3.381 -1.520 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.386 -1.994 -1.184 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.228 -3.303 0.011 1.00 0.00 H new ATOM 409 N GLU A 27 15.452 -0.102 3.961 1.00 0.00 N ATOM 410 CA GLU A 27 15.846 0.916 4.937 1.00 0.00 C ATOM 411 C GLU A 27 16.866 0.362 5.933 1.00 0.00 C ATOM 412 O GLU A 27 17.809 1.049 6.325 1.00 0.00 O ATOM 413 CB GLU A 27 14.620 1.412 5.714 1.00 0.00 C ATOM 414 CG GLU A 27 13.675 2.288 4.909 1.00 0.00 C ATOM 415 CD GLU A 27 14.187 3.701 4.735 1.00 0.00 C ATOM 416 OE1 GLU A 27 15.304 4.002 5.212 1.00 0.00 O ATOM 417 OE2 GLU A 27 13.475 4.522 4.127 1.00 0.00 O ATOM 0 H GLU A 27 14.460 -0.339 3.983 1.00 0.00 H new ATOM 0 HA GLU A 27 16.297 1.741 4.385 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.067 0.549 6.085 1.00 0.00 H new ATOM 0 HB3 GLU A 27 14.960 1.972 6.585 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.519 1.840 3.928 1.00 0.00 H new ATOM 0 HG3 GLU A 27 12.704 2.317 5.404 1.00 0.00 H new ATOM 483 N GLU B 1 -19.325 1.019 4.884 1.00 0.00 N ATOM 484 CA GLU B 1 -20.087 1.577 3.774 1.00 0.00 C ATOM 485 C GLU B 1 -19.194 1.847 2.571 1.00 0.00 C ATOM 486 O GLU B 1 -17.970 1.809 2.673 1.00 0.00 O ATOM 487 CB GLU B 1 -20.806 2.866 4.194 1.00 0.00 C ATOM 488 CG GLU B 1 -19.920 3.885 4.886 1.00 0.00 C ATOM 489 CD GLU B 1 -20.676 5.132 5.299 1.00 0.00 C ATOM 490 OE1 GLU B 1 -21.314 5.763 4.432 1.00 0.00 O ATOM 491 OE2 GLU B 1 -20.632 5.488 6.490 1.00 0.00 O ATOM 0 H1 GLU B 1 -19.683 0.068 5.107 1.00 0.00 H new ATOM 0 H2 GLU B 1 -18.321 0.958 4.620 1.00 0.00 H new ATOM 0 H3 GLU B 1 -19.427 1.632 5.718 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.835 0.837 3.488 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -21.245 3.327 3.309 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -21.629 2.607 4.860 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -19.469 3.429 5.768 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -19.104 4.164 4.219 1.00 0.00 H new ATOM 498 N VAL B 2 -19.823 2.141 1.439 1.00 0.00 N ATOM 499 CA VAL B 2 -19.103 2.450 0.210 1.00 0.00 C ATOM 500 C VAL B 2 -18.175 3.631 0.440 1.00 0.00 C ATOM 501 O VAL B 2 -16.982 3.567 0.146 1.00 0.00 O ATOM 502 CB VAL B 2 -20.077 2.777 -0.946 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.381 3.560 -2.048 1.00 0.00 C ATOM 504 CG2 VAL B 2 -20.693 1.504 -1.508 1.00 0.00 C ATOM 0 H VAL B 2 -20.838 2.172 1.347 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.522 1.571 -0.070 1.00 0.00 H new ATOM 0 HB VAL B 2 -20.875 3.400 -0.541 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.092 3.775 -2.846 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -18.997 4.496 -1.642 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -18.555 2.971 -2.446 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.375 1.757 -2.320 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -19.904 0.854 -1.886 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.242 0.987 -0.721 1.00 0.00 H new ATOM 514 N GLN B 3 -18.736 4.699 0.989 1.00 0.00 N ATOM 515 CA GLN B 3 -17.977 5.901 1.285 1.00 0.00 C ATOM 516 C GLN B 3 -16.818 5.573 2.218 1.00 0.00 C ATOM 517 O GLN B 3 -15.718 6.111 2.079 1.00 0.00 O ATOM 518 CB GLN B 3 -18.892 6.941 1.929 1.00 0.00 C ATOM 519 CG GLN B 3 -18.230 8.287 2.151 1.00 0.00 C ATOM 520 CD GLN B 3 -17.948 9.022 0.858 1.00 0.00 C ATOM 521 OE1 GLN B 3 -17.128 8.596 0.048 1.00 0.00 O ATOM 522 NE2 GLN B 3 -18.629 10.138 0.656 1.00 0.00 N ATOM 0 H GLN B 3 -19.723 4.755 1.240 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.573 6.306 0.357 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -19.770 7.078 1.298 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.244 6.558 2.887 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -18.872 8.903 2.781 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -17.295 8.142 2.693 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -19.301 10.458 1.353 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -18.482 10.678 -0.197 1.00 0.00 H new ATOM 531 N ALA B 4 -17.079 4.670 3.157 1.00 0.00 N ATOM 532 CA ALA B 4 -16.076 4.245 4.116 1.00 0.00 C ATOM 533 C ALA B 4 -14.931 3.520 3.421 1.00 0.00 C ATOM 534 O ALA B 4 -13.757 3.776 3.688 1.00 0.00 O ATOM 535 CB ALA B 4 -16.704 3.341 5.163 1.00 0.00 C ATOM 0 H ALA B 4 -17.986 4.217 3.271 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.674 5.133 4.604 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -15.943 3.028 5.877 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.492 3.883 5.686 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.129 2.462 4.677 1.00 0.00 H new ATOM 541 N LEU B 5 -15.288 2.604 2.535 1.00 0.00 N ATOM 542 CA LEU B 5 -14.310 1.820 1.803 1.00 0.00 C ATOM 543 C LEU B 5 -13.513 2.679 0.834 1.00 0.00 C ATOM 544 O LEU B 5 -12.328 2.432 0.619 1.00 0.00 O ATOM 545 CB LEU B 5 -14.999 0.675 1.067 1.00 0.00 C ATOM 546 CG LEU B 5 -15.665 -0.357 1.976 1.00 0.00 C ATOM 547 CD1 LEU B 5 -16.449 -1.364 1.155 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.623 -1.062 2.831 1.00 0.00 C ATOM 0 H LEU B 5 -16.257 2.385 2.305 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.606 1.405 2.524 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.753 1.092 0.399 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.264 0.168 0.442 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.360 0.162 2.636 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.916 -2.091 1.820 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -17.220 -0.847 0.584 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.775 -1.879 0.471 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -15.114 -1.794 3.473 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.905 -1.569 2.186 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -14.103 -0.330 3.448 1.00 0.00 H new ATOM 560 N LYS B 6 -14.149 3.695 0.263 1.00 0.00 N ATOM 561 CA LYS B 6 -13.460 4.580 -0.662 1.00 0.00 C ATOM 562 C LYS B 6 -12.351 5.323 0.066 1.00 0.00 C ATOM 563 O LYS B 6 -11.243 5.461 -0.450 1.00 0.00 O ATOM 564 CB LYS B 6 -14.438 5.563 -1.301 1.00 0.00 C ATOM 565 CG LYS B 6 -15.453 4.885 -2.206 1.00 0.00 C ATOM 566 CD LYS B 6 -16.484 5.863 -2.750 1.00 0.00 C ATOM 567 CE LYS B 6 -15.869 6.848 -3.733 1.00 0.00 C ATOM 568 NZ LYS B 6 -16.885 7.790 -4.276 1.00 0.00 N ATOM 0 H LYS B 6 -15.130 3.923 0.423 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.019 3.981 -1.459 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -14.964 6.106 -0.516 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -13.879 6.300 -1.878 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -14.934 4.408 -3.037 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -15.961 4.096 -1.652 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.284 5.310 -3.243 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -16.937 6.410 -1.923 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -15.079 7.411 -3.237 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -15.404 6.301 -4.553 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -16.429 8.446 -4.942 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -17.626 7.254 -4.771 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.311 8.329 -3.495 1.00 0.00 H new ATOM 582 N LYS B 7 -12.645 5.767 1.281 1.00 0.00 N ATOM 583 CA LYS B 7 -11.657 6.464 2.091 1.00 0.00 C ATOM 584 C LYS B 7 -10.549 5.500 2.489 1.00 0.00 C ATOM 585 O LYS B 7 -9.377 5.869 2.533 1.00 0.00 O ATOM 586 CB LYS B 7 -12.308 7.088 3.328 1.00 0.00 C ATOM 587 CG LYS B 7 -12.781 8.517 3.110 1.00 0.00 C ATOM 588 CD LYS B 7 -13.762 8.617 1.954 1.00 0.00 C ATOM 589 CE LYS B 7 -13.940 10.058 1.507 1.00 0.00 C ATOM 590 NZ LYS B 7 -14.834 10.168 0.326 1.00 0.00 N ATOM 0 H LYS B 7 -13.557 5.657 1.725 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.225 7.273 1.502 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -13.157 6.475 3.630 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.594 7.072 4.152 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -13.253 8.886 4.020 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -11.922 9.158 2.914 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -13.405 8.016 1.118 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -14.725 8.205 2.255 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -14.351 10.644 2.329 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -12.967 10.486 1.266 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -15.318 11.088 0.342 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -14.271 10.088 -0.545 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -15.540 9.405 0.353 1.00 0.00 H new ATOM 604 N ARG B 8 -10.932 4.251 2.733 1.00 0.00 N ATOM 605 CA ARG B 8 -9.979 3.209 3.081 1.00 0.00 C ATOM 606 C ARG B 8 -9.026 3.001 1.912 1.00 0.00 C ATOM 607 O ARG B 8 -7.806 2.957 2.086 1.00 0.00 O ATOM 608 CB ARG B 8 -10.722 1.905 3.386 1.00 0.00 C ATOM 609 CG ARG B 8 -9.836 0.771 3.877 1.00 0.00 C ATOM 610 CD ARG B 8 -9.645 0.822 5.385 1.00 0.00 C ATOM 611 NE ARG B 8 -9.155 -0.448 5.919 1.00 0.00 N ATOM 612 CZ ARG B 8 -7.883 -0.843 5.887 1.00 0.00 C ATOM 613 NH1 ARG B 8 -6.926 -0.024 5.469 1.00 0.00 N ATOM 614 NH2 ARG B 8 -7.554 -2.053 6.312 1.00 0.00 N ATOM 0 H ARG B 8 -11.902 3.937 2.695 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.416 3.506 3.966 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.485 2.104 4.139 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.241 1.579 2.485 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.280 -0.185 3.598 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.865 0.828 3.385 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.941 1.616 5.634 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -10.592 1.074 5.862 1.00 0.00 H new ATOM 0 HE ARG B 8 -9.835 -1.076 6.346 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.160 0.922 5.167 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -5.956 -0.340 5.450 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -8.275 -2.683 6.664 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -6.580 -2.355 6.287 1.00 0.00 H new ATOM 628 N VAL B 9 -9.604 2.892 0.716 1.00 0.00 N ATOM 629 CA VAL B 9 -8.837 2.703 -0.504 1.00 0.00 C ATOM 630 C VAL B 9 -7.883 3.867 -0.745 1.00 0.00 C ATOM 631 O VAL B 9 -6.709 3.655 -1.033 1.00 0.00 O ATOM 632 CB VAL B 9 -9.753 2.527 -1.740 1.00 0.00 C ATOM 633 CG1 VAL B 9 -8.944 2.543 -3.030 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.545 1.235 -1.642 1.00 0.00 C ATOM 0 H VAL B 9 -10.613 2.933 0.571 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.259 1.789 -0.367 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.448 3.367 -1.758 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -9.614 2.417 -3.881 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.419 3.494 -3.119 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.219 1.729 -3.015 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.182 1.131 -2.520 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -9.858 0.390 -1.590 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.164 1.255 -0.745 1.00 0.00 H new ATOM 644 N GLN B 10 -8.385 5.092 -0.632 1.00 0.00 N ATOM 645 CA GLN B 10 -7.560 6.275 -0.851 1.00 0.00 C ATOM 646 C GLN B 10 -6.444 6.371 0.182 1.00 0.00 C ATOM 647 O GLN B 10 -5.314 6.715 -0.156 1.00 0.00 O ATOM 648 CB GLN B 10 -8.408 7.547 -0.836 1.00 0.00 C ATOM 649 CG GLN B 10 -9.502 7.555 -1.892 1.00 0.00 C ATOM 650 CD GLN B 10 -8.971 7.461 -3.316 1.00 0.00 C ATOM 651 OE1 GLN B 10 -9.725 7.175 -4.247 1.00 0.00 O ATOM 652 NE2 GLN B 10 -7.686 7.733 -3.506 1.00 0.00 N ATOM 0 H GLN B 10 -9.356 5.292 -0.391 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.104 6.176 -1.836 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -8.862 7.660 0.148 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -7.759 8.409 -0.989 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.179 6.720 -1.709 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.088 8.469 -1.790 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -7.091 7.966 -2.711 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -7.293 7.709 -4.447 1.00 0.00 H new ATOM 661 N ALA B 11 -6.753 6.043 1.436 1.00 0.00 N ATOM 662 CA ALA B 11 -5.753 6.082 2.495 1.00 0.00 C ATOM 663 C ALA B 11 -4.652 5.074 2.195 1.00 0.00 C ATOM 664 O ALA B 11 -3.463 5.352 2.368 1.00 0.00 O ATOM 665 CB ALA B 11 -6.388 5.796 3.849 1.00 0.00 C ATOM 0 H ALA B 11 -7.682 5.750 1.739 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.320 7.081 2.534 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.623 5.830 4.624 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.151 6.546 4.059 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.846 4.807 3.835 1.00 0.00 H new ATOM 671 N LEU B 12 -5.065 3.909 1.708 1.00 0.00 N ATOM 672 CA LEU B 12 -4.133 2.857 1.343 1.00 0.00 C ATOM 673 C LEU B 12 -3.335 3.274 0.126 1.00 0.00 C ATOM 674 O LEU B 12 -2.120 3.198 0.132 1.00 0.00 O ATOM 675 CB LEU B 12 -4.874 1.551 1.062 1.00 0.00 C ATOM 676 CG LEU B 12 -5.360 0.811 2.301 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.461 -0.177 1.948 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.197 0.092 2.954 1.00 0.00 C ATOM 0 H LEU B 12 -6.046 3.672 1.558 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.453 2.692 2.179 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.732 1.767 0.425 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.216 0.891 0.497 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.773 1.538 3.001 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -6.790 -0.692 2.850 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.303 0.358 1.508 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.080 -0.906 1.233 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.548 -0.437 3.840 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.770 -0.623 2.250 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.436 0.817 3.242 1.00 0.00 H new ATOM 690 N LYS B 13 -4.031 3.734 -0.907 1.00 0.00 N ATOM 691 CA LYS B 13 -3.395 4.185 -2.143 1.00 0.00 C ATOM 692 C LYS B 13 -2.359 5.258 -1.862 1.00 0.00 C ATOM 693 O LYS B 13 -1.280 5.247 -2.442 1.00 0.00 O ATOM 694 CB LYS B 13 -4.442 4.726 -3.117 1.00 0.00 C ATOM 695 CG LYS B 13 -4.779 3.778 -4.259 1.00 0.00 C ATOM 696 CD LYS B 13 -5.171 2.398 -3.759 1.00 0.00 C ATOM 697 CE LYS B 13 -5.513 1.473 -4.914 1.00 0.00 C ATOM 698 NZ LYS B 13 -5.758 0.081 -4.459 1.00 0.00 N ATOM 0 H LYS B 13 -5.048 3.806 -0.914 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.896 3.327 -2.592 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.354 4.951 -2.565 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -4.082 5.667 -3.534 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.596 4.196 -4.847 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -3.919 3.692 -4.924 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.352 1.972 -3.179 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.027 2.480 -3.090 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -6.398 1.847 -5.428 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -4.698 1.480 -5.637 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -6.244 -0.449 -5.210 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -4.850 -0.378 -4.242 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -6.352 0.094 -3.605 1.00 0.00 H new ATOM 712 N ALA B 14 -2.688 6.178 -0.969 1.00 0.00 N ATOM 713 CA ALA B 14 -1.772 7.251 -0.616 1.00 0.00 C ATOM 714 C ALA B 14 -0.490 6.685 -0.015 1.00 0.00 C ATOM 715 O ALA B 14 0.615 7.089 -0.387 1.00 0.00 O ATOM 716 CB ALA B 14 -2.433 8.223 0.348 1.00 0.00 C ATOM 0 H ALA B 14 -3.581 6.203 -0.476 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.513 7.794 -1.525 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.732 9.019 0.600 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.318 8.654 -0.120 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.724 7.694 1.256 1.00 0.00 H new ATOM 722 N ARG B 15 -0.644 5.734 0.899 1.00 0.00 N ATOM 723 CA ARG B 15 0.506 5.105 1.535 1.00 0.00 C ATOM 724 C ARG B 15 1.206 4.176 0.552 1.00 0.00 C ATOM 725 O ARG B 15 2.431 4.148 0.474 1.00 0.00 O ATOM 726 CB ARG B 15 0.066 4.317 2.768 1.00 0.00 C ATOM 727 CG ARG B 15 1.223 3.822 3.621 1.00 0.00 C ATOM 728 CD ARG B 15 1.815 4.942 4.464 1.00 0.00 C ATOM 729 NE ARG B 15 2.976 4.501 5.232 1.00 0.00 N ATOM 730 CZ ARG B 15 3.487 5.173 6.261 1.00 0.00 C ATOM 731 NH1 ARG B 15 2.908 6.288 6.696 1.00 0.00 N ATOM 732 NH2 ARG B 15 4.577 4.717 6.857 1.00 0.00 N ATOM 0 H ARG B 15 -1.548 5.384 1.214 1.00 0.00 H new ATOM 0 HA ARG B 15 1.201 5.886 1.844 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -0.581 4.946 3.379 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -0.530 3.462 2.449 1.00 0.00 H new ATOM 0 HG2 ARG B 15 0.878 3.019 4.272 1.00 0.00 H new ATOM 0 HG3 ARG B 15 1.996 3.402 2.978 1.00 0.00 H new ATOM 0 HD2 ARG B 15 2.104 5.769 3.815 1.00 0.00 H new ATOM 0 HD3 ARG B 15 1.054 5.322 5.145 1.00 0.00 H new ATOM 0 HE ARG B 15 3.423 3.624 4.963 1.00 0.00 H new ATOM 0 HH11 ARG B 15 2.064 6.636 6.240 1.00 0.00 H new ATOM 0 HH12 ARG B 15 3.308 6.796 7.485 1.00 0.00 H new ATOM 0 HH21 ARG B 15 5.017 3.858 6.527 1.00 0.00 H new ATOM 0 HH22 ARG B 15 4.977 5.224 7.646 1.00 0.00 H new ATOM 746 N ASN B 16 0.406 3.431 -0.200 1.00 0.00 N ATOM 747 CA ASN B 16 0.900 2.496 -1.196 1.00 0.00 C ATOM 748 C ASN B 16 1.724 3.224 -2.241 1.00 0.00 C ATOM 749 O ASN B 16 2.804 2.777 -2.612 1.00 0.00 O ATOM 750 CB ASN B 16 -0.277 1.781 -1.871 1.00 0.00 C ATOM 751 CG ASN B 16 -0.749 0.559 -1.103 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.066 0.638 0.080 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.830 -0.576 -1.779 1.00 0.00 N ATOM 0 H ASN B 16 -0.611 3.461 -0.133 1.00 0.00 H new ATOM 0 HA ASN B 16 1.532 1.760 -0.699 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.107 2.480 -1.977 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.016 1.480 -2.877 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.165 -1.422 -1.317 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.558 -0.605 -2.762 1.00 0.00 H new ATOM 760 N TYR B 17 1.207 4.355 -2.702 1.00 0.00 N ATOM 761 CA TYR B 17 1.888 5.160 -3.701 1.00 0.00 C ATOM 762 C TYR B 17 3.247 5.594 -3.170 1.00 0.00 C ATOM 763 O TYR B 17 4.268 5.392 -3.826 1.00 0.00 O ATOM 764 CB TYR B 17 1.042 6.389 -4.058 1.00 0.00 C ATOM 765 CG TYR B 17 1.409 7.040 -5.379 1.00 0.00 C ATOM 766 CD1 TYR B 17 2.610 7.718 -5.542 1.00 0.00 C ATOM 767 CD2 TYR B 17 0.546 6.969 -6.466 1.00 0.00 C ATOM 768 CE1 TYR B 17 2.940 8.307 -6.748 1.00 0.00 C ATOM 769 CE2 TYR B 17 0.870 7.553 -7.674 1.00 0.00 C ATOM 770 CZ TYR B 17 2.066 8.222 -7.808 1.00 0.00 C ATOM 771 OH TYR B 17 2.389 8.806 -9.011 1.00 0.00 O ATOM 0 H TYR B 17 0.312 4.736 -2.396 1.00 0.00 H new ATOM 0 HA TYR B 17 2.031 4.564 -4.602 1.00 0.00 H new ATOM 0 HB2 TYR B 17 -0.007 6.096 -4.090 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.142 7.128 -3.263 1.00 0.00 H new ATOM 0 HD1 TYR B 17 3.298 7.786 -4.712 1.00 0.00 H new ATOM 0 HD2 TYR B 17 -0.394 6.448 -6.364 1.00 0.00 H new ATOM 0 HE1 TYR B 17 3.878 8.831 -6.858 1.00 0.00 H new ATOM 0 HE2 TYR B 17 0.189 7.486 -8.510 1.00 0.00 H new ATOM 0 HH TYR B 17 1.665 8.653 -9.654 1.00 0.00 H new ATOM 781 N ALA B 18 3.247 6.176 -1.972 1.00 0.00 N ATOM 782 CA ALA B 18 4.476 6.636 -1.340 1.00 0.00 C ATOM 783 C ALA B 18 5.440 5.482 -1.100 1.00 0.00 C ATOM 784 O ALA B 18 6.638 5.596 -1.364 1.00 0.00 O ATOM 785 CB ALA B 18 4.165 7.342 -0.030 1.00 0.00 C ATOM 0 H ALA B 18 2.405 6.339 -1.420 1.00 0.00 H new ATOM 0 HA ALA B 18 4.957 7.341 -2.018 1.00 0.00 H new ATOM 0 HB1 ALA B 18 5.093 7.680 0.430 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.522 8.201 -0.223 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.656 6.652 0.643 1.00 0.00 H new ATOM 791 N ALA B 19 4.912 4.372 -0.604 1.00 0.00 N ATOM 792 CA ALA B 19 5.724 3.195 -0.332 1.00 0.00 C ATOM 793 C ALA B 19 6.335 2.651 -1.617 1.00 0.00 C ATOM 794 O ALA B 19 7.507 2.292 -1.639 1.00 0.00 O ATOM 795 CB ALA B 19 4.905 2.122 0.368 1.00 0.00 C ATOM 0 H ALA B 19 3.923 4.262 -0.381 1.00 0.00 H new ATOM 0 HA ALA B 19 6.535 3.491 0.333 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.533 1.252 0.561 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.526 2.512 1.313 1.00 0.00 H new ATOM 0 HB3 ALA B 19 4.068 1.831 -0.267 1.00 0.00 H new ATOM 801 N LYS B 20 5.542 2.605 -2.686 1.00 0.00 N ATOM 802 CA LYS B 20 6.021 2.113 -3.974 1.00 0.00 C ATOM 803 C LYS B 20 7.149 2.991 -4.501 1.00 0.00 C ATOM 804 O LYS B 20 8.046 2.510 -5.199 1.00 0.00 O ATOM 805 CB LYS B 20 4.873 2.029 -4.983 1.00 0.00 C ATOM 806 CG LYS B 20 3.945 0.847 -4.731 1.00 0.00 C ATOM 807 CD LYS B 20 2.741 0.843 -5.661 1.00 0.00 C ATOM 808 CE LYS B 20 1.815 -0.331 -5.347 1.00 0.00 C ATOM 809 NZ LYS B 20 0.613 -0.367 -6.224 1.00 0.00 N ATOM 0 H LYS B 20 4.566 2.902 -2.685 1.00 0.00 H new ATOM 0 HA LYS B 20 6.417 1.108 -3.830 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.295 2.952 -4.945 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.286 1.952 -5.989 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.502 -0.081 -4.859 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.601 0.873 -3.697 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.194 1.780 -5.559 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.076 0.781 -6.696 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.368 -1.264 -5.457 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.498 -0.270 -4.306 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -0.156 -0.872 -5.739 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 0.309 0.605 -6.437 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 0.845 -0.859 -7.110 1.00 0.00 H new ATOM 823 N GLN B 21 7.127 4.268 -4.139 1.00 0.00 N ATOM 824 CA GLN B 21 8.183 5.177 -4.558 1.00 0.00 C ATOM 825 C GLN B 21 9.395 4.923 -3.688 1.00 0.00 C ATOM 826 O GLN B 21 10.522 4.861 -4.176 1.00 0.00 O ATOM 827 CB GLN B 21 7.771 6.653 -4.442 1.00 0.00 C ATOM 828 CG GLN B 21 6.420 6.993 -5.055 1.00 0.00 C ATOM 829 CD GLN B 21 6.250 6.464 -6.462 1.00 0.00 C ATOM 830 OE1 GLN B 21 6.997 6.817 -7.372 1.00 0.00 O ATOM 831 NE2 GLN B 21 5.257 5.612 -6.641 1.00 0.00 N ATOM 0 H GLN B 21 6.399 4.692 -3.564 1.00 0.00 H new ATOM 0 HA GLN B 21 8.399 4.989 -5.610 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.754 6.928 -3.387 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.535 7.267 -4.920 1.00 0.00 H new ATOM 0 HG2 GLN B 21 5.630 6.586 -4.424 1.00 0.00 H new ATOM 0 HG3 GLN B 21 6.295 8.076 -5.064 1.00 0.00 H new ATOM 0 HE21 GLN B 21 4.663 5.349 -5.855 1.00 0.00 H new ATOM 0 HE22 GLN B 21 5.084 5.217 -7.566 1.00 0.00 H new ATOM 840 N LYS B 22 9.142 4.750 -2.393 1.00 0.00 N ATOM 841 CA LYS B 22 10.201 4.472 -1.437 1.00 0.00 C ATOM 842 C LYS B 22 10.934 3.203 -1.827 1.00 0.00 C ATOM 843 O LYS B 22 12.152 3.180 -1.833 1.00 0.00 O ATOM 844 CB LYS B 22 9.650 4.340 -0.014 1.00 0.00 C ATOM 845 CG LYS B 22 9.459 5.671 0.697 1.00 0.00 C ATOM 846 CD LYS B 22 9.103 5.472 2.162 1.00 0.00 C ATOM 847 CE LYS B 22 10.247 4.849 2.952 1.00 0.00 C ATOM 848 NZ LYS B 22 11.385 5.792 3.132 1.00 0.00 N ATOM 0 H LYS B 22 8.209 4.798 -1.984 1.00 0.00 H new ATOM 0 HA LYS B 22 10.895 5.312 -1.453 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.694 3.819 -0.052 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.328 3.720 0.572 1.00 0.00 H new ATOM 0 HG2 LYS B 22 10.373 6.261 0.620 1.00 0.00 H new ATOM 0 HG3 LYS B 22 8.670 6.239 0.203 1.00 0.00 H new ATOM 0 HD2 LYS B 22 8.839 6.433 2.604 1.00 0.00 H new ATOM 0 HD3 LYS B 22 8.222 4.834 2.237 1.00 0.00 H new ATOM 0 HE2 LYS B 22 9.882 4.532 3.929 1.00 0.00 H new ATOM 0 HE3 LYS B 22 10.597 3.954 2.437 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 12.020 5.433 3.874 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 11.910 5.877 2.238 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 11.021 6.726 3.410 1.00 0.00 H new ATOM 862 N VAL B 23 10.185 2.160 -2.168 1.00 0.00 N ATOM 863 CA VAL B 23 10.783 0.894 -2.576 1.00 0.00 C ATOM 864 C VAL B 23 11.792 1.110 -3.702 1.00 0.00 C ATOM 865 O VAL B 23 12.945 0.689 -3.603 1.00 0.00 O ATOM 866 CB VAL B 23 9.722 -0.131 -3.051 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.400 -1.378 -3.593 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.760 -0.498 -1.926 1.00 0.00 C ATOM 0 H VAL B 23 9.165 2.166 -2.170 1.00 0.00 H new ATOM 0 HA VAL B 23 11.284 0.492 -1.695 1.00 0.00 H new ATOM 0 HB VAL B 23 9.142 0.333 -3.849 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.643 -2.089 -3.923 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.037 -1.109 -4.436 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.007 -1.832 -2.810 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.029 -1.218 -2.293 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.318 -0.936 -1.099 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.244 0.398 -1.581 1.00 0.00 H new ATOM 878 N GLN B 24 11.359 1.776 -4.766 1.00 0.00 N ATOM 879 CA GLN B 24 12.230 2.042 -5.898 1.00 0.00 C ATOM 880 C GLN B 24 13.366 2.980 -5.505 1.00 0.00 C ATOM 881 O GLN B 24 14.505 2.802 -5.934 1.00 0.00 O ATOM 882 CB GLN B 24 11.423 2.629 -7.058 1.00 0.00 C ATOM 883 CG GLN B 24 10.356 1.690 -7.604 1.00 0.00 C ATOM 884 CD GLN B 24 10.926 0.388 -8.137 1.00 0.00 C ATOM 885 OE1 GLN B 24 11.487 -0.414 -7.391 1.00 0.00 O ATOM 886 NE2 GLN B 24 10.790 0.174 -9.434 1.00 0.00 N ATOM 0 H GLN B 24 10.411 2.140 -4.866 1.00 0.00 H new ATOM 0 HA GLN B 24 12.671 1.099 -6.220 1.00 0.00 H new ATOM 0 HB2 GLN B 24 10.946 3.551 -6.726 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.106 2.896 -7.865 1.00 0.00 H new ATOM 0 HG2 GLN B 24 9.637 1.469 -6.815 1.00 0.00 H new ATOM 0 HG3 GLN B 24 9.810 2.194 -8.401 1.00 0.00 H new ATOM 0 HE21 GLN B 24 10.318 0.864 -10.018 1.00 0.00 H new ATOM 0 HE22 GLN B 24 11.157 -0.682 -9.851 1.00 0.00 H new ATOM 895 N ALA B 25 13.053 3.969 -4.676 1.00 0.00 N ATOM 896 CA ALA B 25 14.048 4.934 -4.212 1.00 0.00 C ATOM 897 C ALA B 25 15.117 4.250 -3.365 1.00 0.00 C ATOM 898 O ALA B 25 16.310 4.474 -3.557 1.00 0.00 O ATOM 899 CB ALA B 25 13.384 6.051 -3.421 1.00 0.00 C ATOM 0 H ALA B 25 12.114 4.126 -4.309 1.00 0.00 H new ATOM 0 HA ALA B 25 14.530 5.367 -5.089 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.142 6.759 -3.085 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.662 6.566 -4.055 1.00 0.00 H new ATOM 0 HB3 ALA B 25 12.872 5.630 -2.556 1.00 0.00 H new ATOM 905 N LEU B 26 14.683 3.409 -2.436 1.00 0.00 N ATOM 906 CA LEU B 26 15.597 2.685 -1.563 1.00 0.00 C ATOM 907 C LEU B 26 16.447 1.721 -2.381 1.00 0.00 C ATOM 908 O LEU B 26 17.650 1.586 -2.149 1.00 0.00 O ATOM 909 CB LEU B 26 14.820 1.920 -0.491 1.00 0.00 C ATOM 910 CG LEU B 26 13.884 2.759 0.383 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.076 1.870 1.309 1.00 0.00 C ATOM 912 CD2 LEU B 26 14.665 3.780 1.187 1.00 0.00 C ATOM 0 H LEU B 26 13.697 3.211 -2.267 1.00 0.00 H new ATOM 0 HA LEU B 26 16.251 3.405 -1.070 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.231 1.145 -0.981 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.535 1.415 0.158 1.00 0.00 H new ATOM 0 HG LEU B 26 13.198 3.291 -0.276 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.417 2.486 1.921 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.478 1.176 0.718 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.751 1.308 1.954 1.00 0.00 H new ATOM 0 HD21 LEU B 26 13.978 4.363 1.800 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.379 3.267 1.831 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.200 4.445 0.509 1.00 0.00 H new ATOM 924 N ARG B 27 15.813 1.063 -3.353 1.00 0.00 N ATOM 925 CA ARG B 27 16.512 0.125 -4.224 1.00 0.00 C ATOM 926 C ARG B 27 17.555 0.861 -5.066 1.00 0.00 C ATOM 927 O ARG B 27 18.623 0.329 -5.359 1.00 0.00 O ATOM 928 CB ARG B 27 15.524 -0.609 -5.134 1.00 0.00 C ATOM 929 CG ARG B 27 14.823 -1.772 -4.468 1.00 0.00 C ATOM 930 CD ARG B 27 13.547 -2.138 -5.203 1.00 0.00 C ATOM 931 NE ARG B 27 13.767 -3.105 -6.283 1.00 0.00 N ATOM 932 CZ ARG B 27 14.199 -2.795 -7.507 1.00 0.00 C ATOM 933 NH1 ARG B 27 14.341 -1.522 -7.870 1.00 0.00 N ATOM 934 NH2 ARG B 27 14.447 -3.765 -8.379 1.00 0.00 N ATOM 0 H ARG B 27 14.818 1.164 -3.554 1.00 0.00 H new ATOM 0 HA ARG B 27 17.017 -0.611 -3.599 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.775 0.100 -5.487 1.00 0.00 H new ATOM 0 HB3 ARG B 27 16.057 -0.974 -6.012 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.490 -2.634 -4.440 1.00 0.00 H new ATOM 0 HG3 ARG B 27 14.590 -1.516 -3.435 1.00 0.00 H new ATOM 0 HD2 ARG B 27 12.831 -2.551 -4.493 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.100 -1.234 -5.617 1.00 0.00 H new ATOM 0 HE ARG B 27 13.576 -4.087 -6.084 1.00 0.00 H new ATOM 0 HH11 ARG B 27 14.119 -0.776 -7.211 1.00 0.00 H new ATOM 0 HH12 ARG B 27 14.672 -1.293 -8.807 1.00 0.00 H new ATOM 0 HH21 ARG B 27 14.307 -4.739 -8.112 1.00 0.00 H new ATOM 0 HH22 ARG B 27 14.777 -3.536 -9.316 1.00 0.00 H new ATOM 948 N HIS B 28 17.235 2.089 -5.440 1.00 0.00 N ATOM 949 CA HIS B 28 18.130 2.917 -6.239 1.00 0.00 C ATOM 950 C HIS B 28 19.272 3.454 -5.370 1.00 0.00 C ATOM 951 O HIS B 28 20.438 3.429 -5.769 1.00 0.00 O ATOM 952 CB HIS B 28 17.330 4.073 -6.857 1.00 0.00 C ATOM 953 CG HIS B 28 18.072 4.891 -7.876 1.00 0.00 C ATOM 954 ND1 HIS B 28 17.515 5.954 -8.554 1.00 0.00 N ATOM 955 CD2 HIS B 28 19.347 4.789 -8.328 1.00 0.00 C ATOM 956 CE1 HIS B 28 18.446 6.454 -9.375 1.00 0.00 C ATOM 957 NE2 HIS B 28 19.577 5.780 -9.276 1.00 0.00 N ATOM 0 H HIS B 28 16.352 2.540 -5.201 1.00 0.00 H new ATOM 0 HA HIS B 28 18.567 2.317 -7.038 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.434 3.665 -7.325 1.00 0.00 H new ATOM 0 HB3 HIS B 28 16.998 4.733 -6.056 1.00 0.00 H new ATOM 0 HD2 HIS B 28 20.069 4.054 -8.003 1.00 0.00 H new ATOM 0 HE1 HIS B 28 18.292 7.297 -10.032 1.00 0.00 H new ATOM 0 HE2 HIS B 28 20.442 5.951 -9.789 1.00 0.00 H new ATOM 965 N LYS B 29 18.922 3.942 -4.185 1.00 0.00 N ATOM 966 CA LYS B 29 19.898 4.497 -3.253 1.00 0.00 C ATOM 967 C LYS B 29 20.887 3.431 -2.784 1.00 0.00 C ATOM 968 O LYS B 29 22.081 3.698 -2.644 1.00 0.00 O ATOM 969 CB LYS B 29 19.175 5.126 -2.055 1.00 0.00 C ATOM 970 CG LYS B 29 20.107 5.772 -1.042 1.00 0.00 C ATOM 971 CD LYS B 29 19.339 6.462 0.078 1.00 0.00 C ATOM 972 CE LYS B 29 18.461 5.489 0.849 1.00 0.00 C ATOM 973 NZ LYS B 29 17.861 6.115 2.054 1.00 0.00 N ATOM 0 H LYS B 29 17.961 3.964 -3.845 1.00 0.00 H new ATOM 0 HA LYS B 29 20.467 5.268 -3.772 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.474 5.877 -2.420 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.586 4.357 -1.554 1.00 0.00 H new ATOM 0 HG2 LYS B 29 20.764 5.013 -0.617 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.744 6.499 -1.547 1.00 0.00 H new ATOM 0 HD2 LYS B 29 20.043 6.936 0.762 1.00 0.00 H new ATOM 0 HD3 LYS B 29 18.720 7.255 -0.342 1.00 0.00 H new ATOM 0 HE2 LYS B 29 17.667 5.123 0.198 1.00 0.00 H new ATOM 0 HE3 LYS B 29 19.054 4.624 1.147 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 17.270 5.417 2.550 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 18.617 6.442 2.689 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 17.274 6.925 1.769 1.00 0.00 H new