USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=7 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= -0.513 K(o=-2.9,f=-3.8) USER MOD Set 1.2: B 16 ASN : amide:sc= -2.38! C(o=-2.9!,f=-7.3!) USER MOD Set 2.1: A 4 GLN : amide:sc= -0.607 K(o=-0.61,f=-3) USER MOD Set 2.2: A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -117:sc= 0.0982 (180deg=-0.233) USER MOD Single : A 11 GLN : amide:sc= -0.81 K(o=-0.81,f=-2.7!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.116 X(o=-0.12,f=0) USER MOD Single : A 21 GLN : amide:sc= 0.0208 X(o=0.021,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.536 K(o=-0.54,f=-3.1!) USER MOD Single : B 1 GLU N :NH3+ -165:sc= -2.68 (180deg=-3.31!) USER MOD Single : B 3 GLN : amide:sc=-0.00019 X(o=-0.00019,f=0) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 GLN : amide:sc= -0.186 X(o=-0.19,f=-0.19) USER MOD Single : B 13 LYS NZ :NH3+ 163:sc= 0.742 (180deg=-0.443) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ -172:sc= 0.751 (180deg=0.718) USER MOD Single : B 21 GLN : amide:sc= 0.893 K(o=0.89,f=0) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 1.2 (180deg=1.2) USER MOD Single : B 24 GLN : amide:sc= -0.817 K(o=-0.82,f=-4.8!) USER MOD Single : B 28 HIS :FLIP no HD1:sc= -3.67! C(o=-5!,f=-3.7!) USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -19.483 -1.627 -6.106 1.00 0.00 N ATOM 8 CA GLU A 1 -20.253 -2.208 -5.015 1.00 0.00 C ATOM 9 C GLU A 1 -19.358 -2.398 -3.792 1.00 0.00 C ATOM 10 O GLU A 1 -18.132 -2.360 -3.910 1.00 0.00 O ATOM 11 CB GLU A 1 -20.856 -3.549 -5.452 1.00 0.00 C ATOM 12 CG GLU A 1 -21.888 -4.101 -4.479 1.00 0.00 C ATOM 13 CD GLU A 1 -23.020 -3.128 -4.232 1.00 0.00 C ATOM 14 OE1 GLU A 1 -23.758 -2.816 -5.188 1.00 0.00 O ATOM 15 OE2 GLU A 1 -23.164 -2.657 -3.085 1.00 0.00 O ATOM 0 H1 GLU A 1 -19.872 -0.693 -6.346 1.00 0.00 H new ATOM 0 H2 GLU A 1 -18.490 -1.524 -5.814 1.00 0.00 H new ATOM 0 H3 GLU A 1 -19.536 -2.249 -6.938 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.067 -1.532 -4.752 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.321 -3.427 -6.430 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -20.054 -4.277 -5.569 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -22.292 -5.034 -4.872 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -21.402 -4.338 -3.533 1.00 0.00 H new ATOM 22 N VAL A 2 -19.969 -2.599 -2.627 1.00 0.00 N ATOM 23 CA VAL A 2 -19.225 -2.794 -1.385 1.00 0.00 C ATOM 24 C VAL A 2 -18.199 -3.919 -1.530 1.00 0.00 C ATOM 25 O VAL A 2 -17.020 -3.730 -1.238 1.00 0.00 O ATOM 26 CB VAL A 2 -20.172 -3.114 -0.209 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.412 -3.152 1.104 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.304 -2.101 -0.143 1.00 0.00 C ATOM 0 H VAL A 2 -20.983 -2.631 -2.517 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.704 -1.860 -1.174 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.602 -4.101 -0.380 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -20.101 -3.379 1.917 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.641 -3.921 1.056 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.947 -2.183 1.283 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.961 -2.343 0.692 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.891 -1.102 -0.002 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.873 -2.130 -1.072 1.00 0.00 H new ATOM 38 N ALA A 3 -18.656 -5.082 -1.991 1.00 0.00 N ATOM 39 CA ALA A 3 -17.782 -6.240 -2.183 1.00 0.00 C ATOM 40 C ALA A 3 -16.616 -5.908 -3.109 1.00 0.00 C ATOM 41 O ALA A 3 -15.482 -6.327 -2.875 1.00 0.00 O ATOM 42 CB ALA A 3 -18.579 -7.410 -2.739 1.00 0.00 C ATOM 0 H ALA A 3 -19.631 -5.249 -2.240 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.370 -6.516 -1.212 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.919 -8.266 -2.878 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.373 -7.674 -2.041 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.016 -7.130 -3.697 1.00 0.00 H new ATOM 48 N GLN A 4 -16.903 -5.143 -4.152 1.00 0.00 N ATOM 49 CA GLN A 4 -15.884 -4.738 -5.113 1.00 0.00 C ATOM 50 C GLN A 4 -14.851 -3.854 -4.440 1.00 0.00 C ATOM 51 O GLN A 4 -13.653 -4.009 -4.639 1.00 0.00 O ATOM 52 CB GLN A 4 -16.523 -3.963 -6.257 1.00 0.00 C ATOM 53 CG GLN A 4 -17.646 -4.706 -6.962 1.00 0.00 C ATOM 54 CD GLN A 4 -17.178 -5.965 -7.666 1.00 0.00 C ATOM 55 OE1 GLN A 4 -16.698 -6.907 -7.040 1.00 0.00 O ATOM 56 NE2 GLN A 4 -17.301 -5.976 -8.980 1.00 0.00 N ATOM 0 H GLN A 4 -17.837 -4.788 -4.356 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.401 -5.635 -5.500 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.912 -3.021 -5.870 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.753 -3.714 -6.987 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.413 -4.968 -6.233 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -18.112 -4.042 -7.690 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -17.705 -5.173 -9.461 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -16.992 -6.788 -9.514 1.00 0.00 H new ATOM 65 N LEU A 5 -15.328 -2.926 -3.636 1.00 0.00 N ATOM 66 CA LEU A 5 -14.450 -2.024 -2.924 1.00 0.00 C ATOM 67 C LEU A 5 -13.631 -2.794 -1.895 1.00 0.00 C ATOM 68 O LEU A 5 -12.450 -2.520 -1.702 1.00 0.00 O ATOM 69 CB LEU A 5 -15.274 -0.922 -2.270 1.00 0.00 C ATOM 70 CG LEU A 5 -15.847 0.109 -3.240 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.774 1.061 -2.513 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.732 0.882 -3.929 1.00 0.00 C ATOM 0 H LEU A 5 -16.322 -2.777 -3.460 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.753 -1.561 -3.623 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.096 -1.380 -1.720 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.651 -0.406 -1.540 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.418 -0.422 -4.002 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.174 1.789 -3.219 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.595 0.500 -2.067 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.221 1.580 -1.730 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.164 1.610 -4.615 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.132 1.400 -3.181 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.100 0.190 -4.486 1.00 0.00 H new ATOM 84 N GLU A 6 -14.257 -3.780 -1.260 1.00 0.00 N ATOM 85 CA GLU A 6 -13.581 -4.617 -0.272 1.00 0.00 C ATOM 86 C GLU A 6 -12.436 -5.387 -0.916 1.00 0.00 C ATOM 87 O GLU A 6 -11.346 -5.485 -0.347 1.00 0.00 O ATOM 88 CB GLU A 6 -14.565 -5.605 0.357 1.00 0.00 C ATOM 89 CG GLU A 6 -15.481 -4.994 1.404 1.00 0.00 C ATOM 90 CD GLU A 6 -14.767 -4.704 2.710 1.00 0.00 C ATOM 91 OE1 GLU A 6 -13.571 -5.050 2.835 1.00 0.00 O ATOM 92 OE2 GLU A 6 -15.402 -4.142 3.626 1.00 0.00 O ATOM 0 H GLU A 6 -15.236 -4.021 -1.413 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.182 -3.964 0.504 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.176 -6.043 -0.432 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.002 -6.419 0.814 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.906 -4.069 1.014 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.313 -5.672 1.593 1.00 0.00 H new ATOM 99 N LYS A 7 -12.677 -5.925 -2.108 1.00 0.00 N ATOM 100 CA LYS A 7 -11.652 -6.676 -2.809 1.00 0.00 C ATOM 101 C LYS A 7 -10.586 -5.730 -3.357 1.00 0.00 C ATOM 102 O LYS A 7 -9.428 -6.114 -3.525 1.00 0.00 O ATOM 103 CB LYS A 7 -12.269 -7.540 -3.902 1.00 0.00 C ATOM 104 CG LYS A 7 -12.769 -6.740 -5.056 1.00 0.00 C ATOM 105 CD LYS A 7 -13.130 -7.623 -6.238 1.00 0.00 C ATOM 106 CE LYS A 7 -14.235 -8.601 -5.871 1.00 0.00 C ATOM 107 NZ LYS A 7 -14.544 -9.546 -6.974 1.00 0.00 N ATOM 0 H LYS A 7 -13.567 -5.854 -2.602 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.163 -7.351 -2.107 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -11.527 -8.255 -4.256 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -13.093 -8.117 -3.481 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.644 -6.167 -4.749 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.007 -6.021 -5.358 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.452 -7.003 -7.075 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -12.248 -8.172 -6.569 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.939 -9.164 -4.986 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.136 -8.046 -5.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -15.303 -10.192 -6.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.853 -9.013 -7.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -13.693 -10.096 -7.208 1.00 0.00 H new ATOM 121 N GLU A 8 -10.974 -4.478 -3.588 1.00 0.00 N ATOM 122 CA GLU A 8 -10.048 -3.464 -4.066 1.00 0.00 C ATOM 123 C GLU A 8 -9.155 -3.020 -2.911 1.00 0.00 C ATOM 124 O GLU A 8 -7.952 -2.801 -3.078 1.00 0.00 O ATOM 125 CB GLU A 8 -10.822 -2.274 -4.637 1.00 0.00 C ATOM 126 CG GLU A 8 -9.951 -1.085 -4.998 1.00 0.00 C ATOM 127 CD GLU A 8 -8.997 -1.361 -6.142 1.00 0.00 C ATOM 128 OE1 GLU A 8 -9.081 -2.447 -6.751 1.00 0.00 O ATOM 129 OE2 GLU A 8 -8.167 -0.478 -6.447 1.00 0.00 O ATOM 0 H GLU A 8 -11.928 -4.144 -3.450 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.427 -3.878 -4.860 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.362 -2.599 -5.526 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.568 -1.956 -3.909 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.591 -0.243 -5.264 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.377 -0.785 -4.121 1.00 0.00 H new ATOM 136 N VAL A 9 -9.756 -2.921 -1.730 1.00 0.00 N ATOM 137 CA VAL A 9 -9.028 -2.550 -0.534 1.00 0.00 C ATOM 138 C VAL A 9 -8.014 -3.637 -0.219 1.00 0.00 C ATOM 139 O VAL A 9 -6.848 -3.356 0.032 1.00 0.00 O ATOM 140 CB VAL A 9 -9.974 -2.335 0.672 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.179 -2.191 1.963 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.843 -1.106 0.451 1.00 0.00 C ATOM 0 H VAL A 9 -10.750 -3.094 -1.581 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.520 -1.603 -0.717 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.618 -3.210 0.760 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.864 -2.041 2.797 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.593 -3.095 2.132 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.510 -1.334 1.884 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.503 -0.968 1.308 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.208 -0.227 0.337 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.442 -1.241 -0.450 1.00 0.00 H new ATOM 152 N ALA A 10 -8.468 -4.884 -0.279 1.00 0.00 N ATOM 153 CA ALA A 10 -7.602 -6.032 -0.036 1.00 0.00 C ATOM 154 C ALA A 10 -6.476 -6.080 -1.064 1.00 0.00 C ATOM 155 O ALA A 10 -5.361 -6.509 -0.761 1.00 0.00 O ATOM 156 CB ALA A 10 -8.410 -7.320 -0.071 1.00 0.00 C ATOM 0 H ALA A 10 -9.435 -5.126 -0.495 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.158 -5.927 0.954 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.750 -8.168 0.112 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.181 -7.287 0.699 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.879 -7.429 -1.049 1.00 0.00 H new ATOM 162 N GLN A 11 -6.775 -5.607 -2.271 1.00 0.00 N ATOM 163 CA GLN A 11 -5.803 -5.558 -3.351 1.00 0.00 C ATOM 164 C GLN A 11 -4.687 -4.603 -2.968 1.00 0.00 C ATOM 165 O GLN A 11 -3.500 -4.934 -3.026 1.00 0.00 O ATOM 166 CB GLN A 11 -6.481 -5.072 -4.638 1.00 0.00 C ATOM 167 CG GLN A 11 -5.624 -5.199 -5.891 1.00 0.00 C ATOM 168 CD GLN A 11 -5.277 -6.636 -6.231 1.00 0.00 C ATOM 169 OE1 GLN A 11 -4.576 -7.314 -5.480 1.00 0.00 O ATOM 170 NE2 GLN A 11 -5.767 -7.110 -7.367 1.00 0.00 N ATOM 0 H GLN A 11 -7.696 -5.249 -2.524 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.393 -6.554 -3.521 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.402 -5.637 -4.784 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.765 -4.027 -4.512 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.152 -4.750 -6.732 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.703 -4.632 -5.753 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.344 -6.515 -7.961 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.567 -8.070 -7.647 1.00 0.00 H new ATOM 179 N ALA A 12 -5.097 -3.412 -2.556 1.00 0.00 N ATOM 180 CA ALA A 12 -4.164 -2.382 -2.141 1.00 0.00 C ATOM 181 C ALA A 12 -3.416 -2.798 -0.889 1.00 0.00 C ATOM 182 O ALA A 12 -2.212 -2.586 -0.790 1.00 0.00 O ATOM 183 CB ALA A 12 -4.886 -1.074 -1.910 1.00 0.00 C ATOM 0 H ALA A 12 -6.078 -3.137 -2.501 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.438 -2.244 -2.942 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.170 -0.313 -1.599 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.373 -0.759 -2.833 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.637 -1.205 -1.131 1.00 0.00 H new ATOM 189 N GLU A 13 -4.133 -3.396 0.057 1.00 0.00 N ATOM 190 CA GLU A 13 -3.540 -3.852 1.304 1.00 0.00 C ATOM 191 C GLU A 13 -2.425 -4.859 1.040 1.00 0.00 C ATOM 192 O GLU A 13 -1.360 -4.787 1.653 1.00 0.00 O ATOM 193 CB GLU A 13 -4.603 -4.477 2.200 1.00 0.00 C ATOM 194 CG GLU A 13 -5.505 -3.466 2.883 1.00 0.00 C ATOM 195 CD GLU A 13 -6.363 -4.092 3.964 1.00 0.00 C ATOM 196 OE1 GLU A 13 -6.183 -5.295 4.250 1.00 0.00 O ATOM 197 OE2 GLU A 13 -7.211 -3.382 4.545 1.00 0.00 O ATOM 0 H GLU A 13 -5.134 -3.576 -0.020 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.112 -2.987 1.810 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.217 -5.151 1.603 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.112 -5.083 2.961 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.894 -2.676 3.320 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.149 -2.997 2.139 1.00 0.00 H new ATOM 204 N ALA A 14 -2.670 -5.785 0.116 1.00 0.00 N ATOM 205 CA ALA A 14 -1.673 -6.788 -0.237 1.00 0.00 C ATOM 206 C ALA A 14 -0.455 -6.105 -0.839 1.00 0.00 C ATOM 207 O ALA A 14 0.677 -6.351 -0.424 1.00 0.00 O ATOM 208 CB ALA A 14 -2.258 -7.803 -1.210 1.00 0.00 C ATOM 0 H ALA A 14 -3.547 -5.860 -0.399 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.370 -7.323 0.663 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.500 -8.544 -1.462 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.111 -8.300 -0.748 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.582 -7.293 -2.117 1.00 0.00 H new ATOM 214 N GLU A 15 -0.710 -5.232 -1.806 1.00 0.00 N ATOM 215 CA GLU A 15 0.331 -4.474 -2.474 1.00 0.00 C ATOM 216 C GLU A 15 1.131 -3.665 -1.453 1.00 0.00 C ATOM 217 O GLU A 15 2.358 -3.739 -1.407 1.00 0.00 O ATOM 218 CB GLU A 15 -0.323 -3.536 -3.486 1.00 0.00 C ATOM 219 CG GLU A 15 0.467 -3.355 -4.759 1.00 0.00 C ATOM 220 CD GLU A 15 -0.181 -2.365 -5.708 1.00 0.00 C ATOM 221 OE1 GLU A 15 -0.463 -1.225 -5.283 1.00 0.00 O ATOM 222 OE2 GLU A 15 -0.403 -2.712 -6.885 1.00 0.00 O ATOM 0 H GLU A 15 -1.650 -5.032 -2.148 1.00 0.00 H new ATOM 0 HA GLU A 15 1.013 -5.154 -2.984 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.311 -3.921 -3.736 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.469 -2.561 -3.020 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.473 -3.013 -4.513 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.571 -4.318 -5.259 1.00 0.00 H new ATOM 229 N ASN A 16 0.407 -2.910 -0.634 1.00 0.00 N ATOM 230 CA ASN A 16 0.988 -2.072 0.412 1.00 0.00 C ATOM 231 C ASN A 16 1.904 -2.883 1.316 1.00 0.00 C ATOM 232 O ASN A 16 3.034 -2.480 1.602 1.00 0.00 O ATOM 233 CB ASN A 16 -0.145 -1.461 1.247 1.00 0.00 C ATOM 234 CG ASN A 16 0.314 -0.372 2.199 1.00 0.00 C ATOM 235 OD1 ASN A 16 1.086 -0.614 3.124 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.180 0.839 1.986 1.00 0.00 N ATOM 0 H ASN A 16 -0.611 -2.861 -0.677 1.00 0.00 H new ATOM 0 HA ASN A 16 1.580 -1.286 -0.057 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.898 -1.049 0.575 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.628 -2.252 1.821 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.078 1.611 2.601 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.818 1.000 1.207 1.00 0.00 H new ATOM 243 N TYR A 17 1.405 -4.028 1.757 1.00 0.00 N ATOM 244 CA TYR A 17 2.159 -4.911 2.630 1.00 0.00 C ATOM 245 C TYR A 17 3.465 -5.349 1.970 1.00 0.00 C ATOM 246 O TYR A 17 4.493 -5.459 2.631 1.00 0.00 O ATOM 247 CB TYR A 17 1.315 -6.132 3.007 1.00 0.00 C ATOM 248 CG TYR A 17 1.924 -6.970 4.111 1.00 0.00 C ATOM 249 CD1 TYR A 17 2.280 -6.394 5.323 1.00 0.00 C ATOM 250 CD2 TYR A 17 2.143 -8.328 3.942 1.00 0.00 C ATOM 251 CE1 TYR A 17 2.842 -7.149 6.335 1.00 0.00 C ATOM 252 CE2 TYR A 17 2.702 -9.090 4.951 1.00 0.00 C ATOM 253 CZ TYR A 17 3.050 -8.496 6.143 1.00 0.00 C ATOM 254 OH TYR A 17 3.613 -9.251 7.147 1.00 0.00 O ATOM 0 H TYR A 17 0.473 -4.368 1.521 1.00 0.00 H new ATOM 0 HA TYR A 17 2.407 -4.361 3.538 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.326 -5.797 3.319 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.177 -6.755 2.123 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.115 -5.338 5.478 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.873 -8.798 3.008 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.116 -6.685 7.271 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.865 -10.148 4.805 1.00 0.00 H new ATOM 0 HH TYR A 17 3.690 -10.182 6.852 1.00 0.00 H new ATOM 264 N GLN A 18 3.423 -5.583 0.664 1.00 0.00 N ATOM 265 CA GLN A 18 4.612 -5.997 -0.074 1.00 0.00 C ATOM 266 C GLN A 18 5.591 -4.834 -0.212 1.00 0.00 C ATOM 267 O GLN A 18 6.807 -5.030 -0.183 1.00 0.00 O ATOM 268 CB GLN A 18 4.225 -6.535 -1.456 1.00 0.00 C ATOM 269 CG GLN A 18 3.346 -7.773 -1.395 1.00 0.00 C ATOM 270 CD GLN A 18 2.855 -8.220 -2.760 1.00 0.00 C ATOM 271 OE1 GLN A 18 3.634 -8.661 -3.603 1.00 0.00 O ATOM 272 NE2 GLN A 18 1.556 -8.106 -2.984 1.00 0.00 N ATOM 0 H GLN A 18 2.581 -5.494 0.095 1.00 0.00 H new ATOM 0 HA GLN A 18 5.101 -6.795 0.485 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.703 -5.754 -2.009 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.132 -6.769 -2.014 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.905 -8.586 -0.932 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.488 -7.571 -0.754 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.944 -7.735 -2.257 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.167 -8.389 -3.883 1.00 0.00 H new ATOM 281 N LEU A 19 5.056 -3.626 -0.348 1.00 0.00 N ATOM 282 CA LEU A 19 5.880 -2.428 -0.482 1.00 0.00 C ATOM 283 C LEU A 19 6.627 -2.147 0.811 1.00 0.00 C ATOM 284 O LEU A 19 7.835 -1.918 0.801 1.00 0.00 O ATOM 285 CB LEU A 19 5.014 -1.212 -0.825 1.00 0.00 C ATOM 286 CG LEU A 19 4.019 -1.394 -1.967 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.301 -0.088 -2.238 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.704 -1.891 -3.229 1.00 0.00 C ATOM 0 H LEU A 19 4.052 -3.449 -0.369 1.00 0.00 H new ATOM 0 HA LEU A 19 6.594 -2.605 -1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.461 -0.922 0.068 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.674 -0.381 -1.075 1.00 0.00 H new ATOM 0 HG LEU A 19 3.293 -2.149 -1.666 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.592 -0.225 -3.055 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.766 0.226 -1.342 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.028 0.676 -2.513 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.965 -2.009 -4.022 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.459 -1.170 -3.541 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.180 -2.851 -3.031 1.00 0.00 H new ATOM 300 N GLU A 20 5.895 -2.152 1.917 1.00 0.00 N ATOM 301 CA GLU A 20 6.479 -1.880 3.219 1.00 0.00 C ATOM 302 C GLU A 20 7.542 -2.907 3.587 1.00 0.00 C ATOM 303 O GLU A 20 8.553 -2.554 4.190 1.00 0.00 O ATOM 304 CB GLU A 20 5.392 -1.797 4.285 1.00 0.00 C ATOM 305 CG GLU A 20 4.482 -0.594 4.092 1.00 0.00 C ATOM 306 CD GLU A 20 3.633 -0.281 5.304 1.00 0.00 C ATOM 307 OE1 GLU A 20 3.607 -1.091 6.254 1.00 0.00 O ATOM 308 OE2 GLU A 20 2.998 0.793 5.318 1.00 0.00 O ATOM 0 H GLU A 20 4.893 -2.342 1.936 1.00 0.00 H new ATOM 0 HA GLU A 20 6.979 -0.913 3.166 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.795 -2.708 4.263 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.856 -1.744 5.270 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.091 0.277 3.849 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.830 -0.775 3.238 1.00 0.00 H new ATOM 315 N GLN A 21 7.339 -4.161 3.194 1.00 0.00 N ATOM 316 CA GLN A 21 8.326 -5.202 3.470 1.00 0.00 C ATOM 317 C GLN A 21 9.625 -4.861 2.760 1.00 0.00 C ATOM 318 O GLN A 21 10.711 -4.992 3.320 1.00 0.00 O ATOM 319 CB GLN A 21 7.837 -6.574 3.007 1.00 0.00 C ATOM 320 CG GLN A 21 6.691 -7.131 3.826 1.00 0.00 C ATOM 321 CD GLN A 21 6.252 -8.494 3.337 1.00 0.00 C ATOM 322 OE1 GLN A 21 6.949 -9.494 3.526 1.00 0.00 O ATOM 323 NE2 GLN A 21 5.106 -8.540 2.683 1.00 0.00 N ATOM 0 H GLN A 21 6.511 -4.479 2.690 1.00 0.00 H new ATOM 0 HA GLN A 21 8.484 -5.246 4.548 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.524 -6.504 1.965 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.670 -7.276 3.043 1.00 0.00 H new ATOM 0 HG2 GLN A 21 6.993 -7.201 4.871 1.00 0.00 H new ATOM 0 HG3 GLN A 21 5.847 -6.442 3.784 1.00 0.00 H new ATOM 0 HE21 GLN A 21 4.561 -7.688 2.549 1.00 0.00 H new ATOM 0 HE22 GLN A 21 4.766 -9.427 2.312 1.00 0.00 H new ATOM 332 N GLU A 22 9.491 -4.395 1.524 1.00 0.00 N ATOM 333 CA GLU A 22 10.637 -4.004 0.725 1.00 0.00 C ATOM 334 C GLU A 22 11.306 -2.781 1.322 1.00 0.00 C ATOM 335 O GLU A 22 12.513 -2.772 1.538 1.00 0.00 O ATOM 336 CB GLU A 22 10.217 -3.727 -0.706 1.00 0.00 C ATOM 337 CG GLU A 22 9.887 -4.993 -1.458 1.00 0.00 C ATOM 338 CD GLU A 22 11.052 -5.960 -1.537 1.00 0.00 C ATOM 339 OE1 GLU A 22 12.191 -5.564 -1.220 1.00 0.00 O ATOM 340 OE2 GLU A 22 10.826 -7.121 -1.937 1.00 0.00 O ATOM 0 H GLU A 22 8.593 -4.280 1.055 1.00 0.00 H new ATOM 0 HA GLU A 22 11.352 -4.827 0.724 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.348 -3.069 -0.707 1.00 0.00 H new ATOM 0 HB3 GLU A 22 11.018 -3.198 -1.222 1.00 0.00 H new ATOM 0 HG2 GLU A 22 9.045 -5.487 -0.973 1.00 0.00 H new ATOM 0 HG3 GLU A 22 9.567 -4.736 -2.468 1.00 0.00 H new ATOM 347 N VAL A 23 10.507 -1.755 1.597 1.00 0.00 N ATOM 348 CA VAL A 23 11.015 -0.521 2.181 1.00 0.00 C ATOM 349 C VAL A 23 11.760 -0.805 3.480 1.00 0.00 C ATOM 350 O VAL A 23 12.900 -0.379 3.652 1.00 0.00 O ATOM 351 CB VAL A 23 9.879 0.493 2.446 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.391 1.693 3.232 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.256 0.945 1.132 1.00 0.00 C ATOM 0 H VAL A 23 9.502 -1.755 1.424 1.00 0.00 H new ATOM 0 HA VAL A 23 11.705 -0.084 1.459 1.00 0.00 H new ATOM 0 HB VAL A 23 9.114 -0.002 3.045 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.572 2.391 3.405 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.790 1.358 4.189 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.178 2.190 2.665 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.458 1.659 1.334 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.017 1.418 0.512 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.846 0.082 0.608 1.00 0.00 H new ATOM 363 N ALA A 24 11.114 -1.533 4.381 1.00 0.00 N ATOM 364 CA ALA A 24 11.717 -1.878 5.660 1.00 0.00 C ATOM 365 C ALA A 24 13.031 -2.621 5.464 1.00 0.00 C ATOM 366 O ALA A 24 14.037 -2.282 6.078 1.00 0.00 O ATOM 367 CB ALA A 24 10.764 -2.721 6.490 1.00 0.00 C ATOM 0 H ALA A 24 10.170 -1.896 4.249 1.00 0.00 H new ATOM 0 HA ALA A 24 11.923 -0.949 6.192 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.233 -2.969 7.442 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.847 -2.161 6.672 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.528 -3.639 5.952 1.00 0.00 H new ATOM 373 N GLN A 25 13.009 -3.631 4.604 1.00 0.00 N ATOM 374 CA GLN A 25 14.196 -4.428 4.321 1.00 0.00 C ATOM 375 C GLN A 25 15.293 -3.566 3.702 1.00 0.00 C ATOM 376 O GLN A 25 16.451 -3.632 4.112 1.00 0.00 O ATOM 377 CB GLN A 25 13.848 -5.575 3.369 1.00 0.00 C ATOM 378 CG GLN A 25 14.943 -6.623 3.242 1.00 0.00 C ATOM 379 CD GLN A 25 15.079 -7.490 4.476 1.00 0.00 C ATOM 380 OE1 GLN A 25 15.349 -7.002 5.575 1.00 0.00 O ATOM 381 NE2 GLN A 25 14.886 -8.786 4.300 1.00 0.00 N ATOM 0 H GLN A 25 12.178 -3.919 4.088 1.00 0.00 H new ATOM 0 HA GLN A 25 14.561 -4.837 5.263 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.935 -6.058 3.716 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.636 -5.164 2.382 1.00 0.00 H new ATOM 0 HG2 GLN A 25 14.733 -7.257 2.381 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.893 -6.126 3.048 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.664 -9.147 3.372 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.959 -9.425 5.092 1.00 0.00 H new ATOM 390 N LEU A 26 14.920 -2.770 2.707 1.00 0.00 N ATOM 391 CA LEU A 26 15.871 -1.909 2.020 1.00 0.00 C ATOM 392 C LEU A 26 16.480 -0.891 2.960 1.00 0.00 C ATOM 393 O LEU A 26 17.672 -0.682 2.933 1.00 0.00 O ATOM 394 CB LEU A 26 15.224 -1.202 0.827 1.00 0.00 C ATOM 395 CG LEU A 26 14.765 -2.121 -0.309 1.00 0.00 C ATOM 396 CD1 LEU A 26 14.118 -1.310 -1.426 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.938 -2.934 -0.838 1.00 0.00 C ATOM 0 H LEU A 26 13.964 -2.704 2.358 1.00 0.00 H new ATOM 0 HA LEU A 26 16.669 -2.552 1.649 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.364 -0.636 1.184 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.935 -0.481 0.424 1.00 0.00 H new ATOM 0 HG LEU A 26 14.018 -2.812 0.082 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.798 -1.980 -2.224 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.253 -0.775 -1.033 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.839 -0.594 -1.820 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.597 -3.583 -1.645 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.707 -2.260 -1.215 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.351 -3.542 -0.034 1.00 0.00 H new ATOM 409 N GLU A 27 15.678 -0.264 3.792 1.00 0.00 N ATOM 410 CA GLU A 27 16.209 0.721 4.724 1.00 0.00 C ATOM 411 C GLU A 27 17.054 0.030 5.792 1.00 0.00 C ATOM 412 O GLU A 27 18.171 0.447 6.084 1.00 0.00 O ATOM 413 CB GLU A 27 15.074 1.499 5.395 1.00 0.00 C ATOM 414 CG GLU A 27 14.149 2.215 4.424 1.00 0.00 C ATOM 415 CD GLU A 27 14.367 3.711 4.381 1.00 0.00 C ATOM 416 OE1 GLU A 27 15.194 4.226 5.158 1.00 0.00 O ATOM 417 OE2 GLU A 27 13.685 4.387 3.586 1.00 0.00 O ATOM 0 H GLU A 27 14.670 -0.411 3.847 1.00 0.00 H new ATOM 0 HA GLU A 27 16.831 1.419 4.164 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.484 0.810 6.000 1.00 0.00 H new ATOM 0 HB3 GLU A 27 15.505 2.232 6.076 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.295 1.805 3.425 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.115 2.014 4.703 1.00 0.00 H new ATOM 483 N GLU B 1 -19.152 1.331 4.659 1.00 0.00 N ATOM 484 CA GLU B 1 -19.992 1.649 3.507 1.00 0.00 C ATOM 485 C GLU B 1 -19.158 1.886 2.256 1.00 0.00 C ATOM 486 O GLU B 1 -17.928 1.875 2.307 1.00 0.00 O ATOM 487 CB GLU B 1 -20.870 2.879 3.772 1.00 0.00 C ATOM 488 CG GLU B 1 -20.223 3.954 4.624 1.00 0.00 C ATOM 489 CD GLU B 1 -20.342 3.669 6.105 1.00 0.00 C ATOM 490 OE1 GLU B 1 -21.480 3.537 6.594 1.00 0.00 O ATOM 491 OE2 GLU B 1 -19.301 3.572 6.779 1.00 0.00 O ATOM 0 H1 GLU B 1 -19.740 0.931 5.418 1.00 0.00 H new ATOM 0 H2 GLU B 1 -18.429 0.638 4.380 1.00 0.00 H new ATOM 0 H3 GLU B 1 -18.688 2.197 5.000 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.636 0.785 3.344 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -21.155 3.317 2.815 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -21.789 2.553 4.260 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -19.170 4.040 4.357 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -20.687 4.916 4.404 1.00 0.00 H new ATOM 498 N VAL B 2 -19.845 2.117 1.141 1.00 0.00 N ATOM 499 CA VAL B 2 -19.189 2.377 -0.134 1.00 0.00 C ATOM 500 C VAL B 2 -18.238 3.559 0.000 1.00 0.00 C ATOM 501 O VAL B 2 -17.046 3.439 -0.280 1.00 0.00 O ATOM 502 CB VAL B 2 -20.222 2.650 -1.258 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.543 3.153 -2.524 1.00 0.00 C ATOM 504 CG2 VAL B 2 -21.018 1.391 -1.557 1.00 0.00 C ATOM 0 H VAL B 2 -20.864 2.129 1.097 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.623 1.487 -0.408 1.00 0.00 H new ATOM 0 HB VAL B 2 -20.901 3.428 -0.908 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.295 3.335 -3.292 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.013 4.081 -2.308 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -18.835 2.404 -2.879 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.740 1.596 -2.348 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.341 0.600 -1.880 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.546 1.072 -0.658 1.00 0.00 H new ATOM 514 N GLN B 3 -18.766 4.689 0.455 1.00 0.00 N ATOM 515 CA GLN B 3 -17.959 5.885 0.643 1.00 0.00 C ATOM 516 C GLN B 3 -16.822 5.609 1.618 1.00 0.00 C ATOM 517 O GLN B 3 -15.712 6.104 1.443 1.00 0.00 O ATOM 518 CB GLN B 3 -18.819 7.042 1.153 1.00 0.00 C ATOM 519 CG GLN B 3 -18.054 8.346 1.322 1.00 0.00 C ATOM 520 CD GLN B 3 -18.941 9.502 1.737 1.00 0.00 C ATOM 521 OE1 GLN B 3 -19.660 9.424 2.736 1.00 0.00 O ATOM 522 NE2 GLN B 3 -18.889 10.585 0.980 1.00 0.00 N ATOM 0 H GLN B 3 -19.750 4.801 0.700 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.536 6.167 -0.321 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -19.644 7.203 0.459 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.258 6.762 2.111 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -17.272 8.208 2.069 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -17.558 8.594 0.384 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -18.280 10.607 0.162 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -19.458 11.399 1.214 1.00 0.00 H new ATOM 531 N ALA B 4 -17.103 4.801 2.632 1.00 0.00 N ATOM 532 CA ALA B 4 -16.098 4.456 3.624 1.00 0.00 C ATOM 533 C ALA B 4 -14.934 3.703 2.985 1.00 0.00 C ATOM 534 O ALA B 4 -13.767 4.014 3.224 1.00 0.00 O ATOM 535 CB ALA B 4 -16.715 3.626 4.731 1.00 0.00 C ATOM 0 H ALA B 4 -18.016 4.374 2.787 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.711 5.382 4.050 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -15.951 3.375 5.467 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.510 4.196 5.213 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.129 2.709 4.311 1.00 0.00 H new ATOM 541 N LEU B 5 -15.265 2.713 2.169 1.00 0.00 N ATOM 542 CA LEU B 5 -14.261 1.907 1.490 1.00 0.00 C ATOM 543 C LEU B 5 -13.530 2.713 0.426 1.00 0.00 C ATOM 544 O LEU B 5 -12.364 2.451 0.145 1.00 0.00 O ATOM 545 CB LEU B 5 -14.908 0.671 0.868 1.00 0.00 C ATOM 546 CG LEU B 5 -15.542 -0.296 1.867 1.00 0.00 C ATOM 547 CD1 LEU B 5 -16.265 -1.417 1.144 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.482 -0.863 2.796 1.00 0.00 C ATOM 0 H LEU B 5 -16.227 2.447 1.960 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.528 1.589 2.231 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.673 0.996 0.163 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.153 0.134 0.294 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.271 0.254 2.462 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.709 -2.094 1.874 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -17.049 -0.997 0.514 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.557 -1.966 0.524 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.947 -1.550 3.503 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.733 -1.396 2.211 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -14.004 -0.050 3.342 1.00 0.00 H new ATOM 560 N LYS B 6 -14.196 3.705 -0.153 1.00 0.00 N ATOM 561 CA LYS B 6 -13.566 4.542 -1.162 1.00 0.00 C ATOM 562 C LYS B 6 -12.419 5.310 -0.531 1.00 0.00 C ATOM 563 O LYS B 6 -11.346 5.441 -1.117 1.00 0.00 O ATOM 564 CB LYS B 6 -14.586 5.500 -1.776 1.00 0.00 C ATOM 565 CG LYS B 6 -15.643 4.794 -2.605 1.00 0.00 C ATOM 566 CD LYS B 6 -16.742 5.741 -3.058 1.00 0.00 C ATOM 567 CE LYS B 6 -16.229 6.770 -4.049 1.00 0.00 C ATOM 568 NZ LYS B 6 -17.322 7.642 -4.548 1.00 0.00 N ATOM 0 H LYS B 6 -15.164 3.947 0.058 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.176 3.912 -1.962 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.073 6.062 -0.979 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.065 6.223 -2.403 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.174 4.339 -3.478 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.081 3.985 -2.020 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.549 5.168 -3.514 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.163 6.250 -2.191 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -15.462 7.382 -3.574 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -15.756 6.262 -4.889 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -16.935 8.332 -5.223 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.041 7.060 -5.023 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.757 8.145 -3.749 1.00 0.00 H new ATOM 582 N LYS B 7 -12.644 5.780 0.691 1.00 0.00 N ATOM 583 CA LYS B 7 -11.615 6.501 1.424 1.00 0.00 C ATOM 584 C LYS B 7 -10.512 5.526 1.802 1.00 0.00 C ATOM 585 O LYS B 7 -9.332 5.868 1.807 1.00 0.00 O ATOM 586 CB LYS B 7 -12.183 7.156 2.686 1.00 0.00 C ATOM 587 CG LYS B 7 -13.508 7.886 2.485 1.00 0.00 C ATOM 588 CD LYS B 7 -13.515 8.748 1.229 1.00 0.00 C ATOM 589 CE LYS B 7 -12.457 9.844 1.275 1.00 0.00 C ATOM 590 NZ LYS B 7 -12.515 10.723 0.079 1.00 0.00 N ATOM 0 H LYS B 7 -13.526 5.674 1.191 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.221 7.294 0.788 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -12.319 6.388 3.448 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.449 7.863 3.073 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -14.316 7.156 2.425 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -13.709 8.513 3.353 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -13.344 8.117 0.357 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -14.499 9.201 1.107 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -12.596 10.445 2.174 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -11.468 9.391 1.344 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -11.779 11.455 0.150 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -12.357 10.155 -0.778 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -13.450 11.176 0.026 1.00 0.00 H new ATOM 604 N ARG B 8 -10.920 4.291 2.084 1.00 0.00 N ATOM 605 CA ARG B 8 -9.993 3.223 2.433 1.00 0.00 C ATOM 606 C ARG B 8 -9.056 2.970 1.255 1.00 0.00 C ATOM 607 O ARG B 8 -7.842 2.841 1.420 1.00 0.00 O ATOM 608 CB ARG B 8 -10.768 1.944 2.776 1.00 0.00 C ATOM 609 CG ARG B 8 -9.884 0.795 3.216 1.00 0.00 C ATOM 610 CD ARG B 8 -9.347 1.012 4.614 1.00 0.00 C ATOM 611 NE ARG B 8 -10.275 0.536 5.640 1.00 0.00 N ATOM 612 CZ ARG B 8 -10.080 0.673 6.951 1.00 0.00 C ATOM 613 NH1 ARG B 8 -9.004 1.306 7.406 1.00 0.00 N ATOM 614 NH2 ARG B 8 -10.964 0.178 7.805 1.00 0.00 N ATOM 0 H ARG B 8 -11.899 4.005 2.077 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.409 3.518 3.305 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.483 2.165 3.569 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.344 1.634 1.904 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.451 -0.135 3.183 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -9.053 0.686 2.519 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.394 0.495 4.720 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.152 2.074 4.766 1.00 0.00 H new ATOM 0 HE ARG B 8 -11.127 0.068 5.331 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -8.323 1.690 6.751 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -8.859 1.408 8.410 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -11.792 -0.307 7.458 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.817 0.282 8.809 1.00 0.00 H new ATOM 628 N VAL B 9 -9.642 2.927 0.064 1.00 0.00 N ATOM 629 CA VAL B 9 -8.894 2.719 -1.167 1.00 0.00 C ATOM 630 C VAL B 9 -7.908 3.862 -1.396 1.00 0.00 C ATOM 631 O VAL B 9 -6.746 3.631 -1.728 1.00 0.00 O ATOM 632 CB VAL B 9 -9.844 2.604 -2.385 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.069 2.582 -3.691 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.709 1.364 -2.274 1.00 0.00 C ATOM 0 H VAL B 9 -10.647 3.035 -0.074 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.343 1.784 -1.063 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.486 3.485 -2.385 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -9.765 2.501 -4.526 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.493 3.502 -3.788 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.392 1.727 -3.698 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.369 1.302 -3.139 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.074 0.479 -2.238 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.307 1.418 -1.365 1.00 0.00 H new ATOM 644 N GLN B 10 -8.382 5.090 -1.215 1.00 0.00 N ATOM 645 CA GLN B 10 -7.553 6.273 -1.404 1.00 0.00 C ATOM 646 C GLN B 10 -6.420 6.324 -0.388 1.00 0.00 C ATOM 647 O GLN B 10 -5.288 6.661 -0.735 1.00 0.00 O ATOM 648 CB GLN B 10 -8.407 7.536 -1.309 1.00 0.00 C ATOM 649 CG GLN B 10 -9.512 7.591 -2.347 1.00 0.00 C ATOM 650 CD GLN B 10 -8.991 7.387 -3.750 1.00 0.00 C ATOM 651 OE1 GLN B 10 -8.098 8.102 -4.205 1.00 0.00 O ATOM 652 NE2 GLN B 10 -9.550 6.414 -4.444 1.00 0.00 N ATOM 0 H GLN B 10 -9.342 5.292 -0.936 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.109 6.217 -2.398 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -8.849 7.594 -0.314 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -7.766 8.410 -1.424 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.256 6.826 -2.123 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.017 8.555 -2.286 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -10.287 5.847 -4.025 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -9.245 6.229 -5.400 1.00 0.00 H new ATOM 661 N ALA B 11 -6.728 5.972 0.858 1.00 0.00 N ATOM 662 CA ALA B 11 -5.730 5.964 1.918 1.00 0.00 C ATOM 663 C ALA B 11 -4.619 4.987 1.573 1.00 0.00 C ATOM 664 O ALA B 11 -3.434 5.289 1.725 1.00 0.00 O ATOM 665 CB ALA B 11 -6.364 5.600 3.251 1.00 0.00 C ATOM 0 H ALA B 11 -7.662 5.689 1.156 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.307 6.964 2.007 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.601 5.600 4.029 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.135 6.330 3.499 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.812 4.609 3.182 1.00 0.00 H new ATOM 671 N LEU B 12 -5.016 3.820 1.080 1.00 0.00 N ATOM 672 CA LEU B 12 -4.065 2.798 0.683 1.00 0.00 C ATOM 673 C LEU B 12 -3.280 3.250 -0.533 1.00 0.00 C ATOM 674 O LEU B 12 -2.064 3.193 -0.533 1.00 0.00 O ATOM 675 CB LEU B 12 -4.776 1.482 0.383 1.00 0.00 C ATOM 676 CG LEU B 12 -5.259 0.721 1.614 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.282 -0.333 1.230 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.079 0.070 2.316 1.00 0.00 C ATOM 0 H LEU B 12 -5.993 3.561 0.947 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.375 2.638 1.512 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.632 1.686 -0.260 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.100 0.840 -0.181 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.735 1.429 2.292 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -6.612 -0.863 2.124 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.138 0.147 0.756 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -5.831 -1.041 0.534 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.431 -0.471 3.194 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.588 -0.624 1.634 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.370 0.838 2.624 1.00 0.00 H new ATOM 690 N LYS B 13 -3.982 3.713 -1.561 1.00 0.00 N ATOM 691 CA LYS B 13 -3.339 4.189 -2.787 1.00 0.00 C ATOM 692 C LYS B 13 -2.298 5.259 -2.478 1.00 0.00 C ATOM 693 O LYS B 13 -1.209 5.242 -3.038 1.00 0.00 O ATOM 694 CB LYS B 13 -4.383 4.747 -3.756 1.00 0.00 C ATOM 695 CG LYS B 13 -4.746 3.810 -4.904 1.00 0.00 C ATOM 696 CD LYS B 13 -5.234 2.454 -4.412 1.00 0.00 C ATOM 697 CE LYS B 13 -5.658 1.565 -5.574 1.00 0.00 C ATOM 698 NZ LYS B 13 -5.930 0.166 -5.147 1.00 0.00 N ATOM 0 H LYS B 13 -5.000 3.770 -1.573 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.837 3.341 -3.252 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.288 4.984 -3.197 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -4.010 5.683 -4.172 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.521 4.272 -5.516 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -3.875 3.670 -5.544 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.442 1.963 -3.846 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.074 2.592 -3.731 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -6.552 1.981 -6.039 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -4.875 1.565 -6.333 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -6.479 -0.321 -5.884 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -5.030 -0.333 -4.999 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -6.471 0.173 -4.259 1.00 0.00 H new ATOM 712 N ALA B 14 -2.629 6.176 -1.576 1.00 0.00 N ATOM 713 CA ALA B 14 -1.702 7.236 -1.195 1.00 0.00 C ATOM 714 C ALA B 14 -0.451 6.642 -0.553 1.00 0.00 C ATOM 715 O ALA B 14 0.672 7.068 -0.830 1.00 0.00 O ATOM 716 CB ALA B 14 -2.379 8.215 -0.247 1.00 0.00 C ATOM 0 H ALA B 14 -3.529 6.207 -1.096 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.403 7.778 -2.092 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.675 9.000 0.029 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.244 8.659 -0.740 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.704 7.688 0.650 1.00 0.00 H new ATOM 722 N ARG B 15 -0.657 5.639 0.288 1.00 0.00 N ATOM 723 CA ARG B 15 0.443 4.953 0.960 1.00 0.00 C ATOM 724 C ARG B 15 1.227 4.125 -0.047 1.00 0.00 C ATOM 725 O ARG B 15 2.455 4.098 -0.035 1.00 0.00 O ATOM 726 CB ARG B 15 -0.107 4.041 2.056 1.00 0.00 C ATOM 727 CG ARG B 15 -0.639 4.779 3.271 1.00 0.00 C ATOM 728 CD ARG B 15 0.457 5.025 4.289 1.00 0.00 C ATOM 729 NE ARG B 15 0.955 3.776 4.865 1.00 0.00 N ATOM 730 CZ ARG B 15 0.300 3.057 5.779 1.00 0.00 C ATOM 731 NH1 ARG B 15 -0.864 3.476 6.257 1.00 0.00 N ATOM 732 NH2 ARG B 15 0.811 1.911 6.213 1.00 0.00 N ATOM 0 H ARG B 15 -1.581 5.278 0.524 1.00 0.00 H new ATOM 0 HA ARG B 15 1.104 5.695 1.408 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -0.907 3.430 1.637 1.00 0.00 H new ATOM 0 HB3 ARG B 15 0.681 3.359 2.375 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -1.071 5.731 2.961 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -1.441 4.200 3.729 1.00 0.00 H new ATOM 0 HD2 ARG B 15 1.280 5.560 3.815 1.00 0.00 H new ATOM 0 HD3 ARG B 15 0.077 5.666 5.085 1.00 0.00 H new ATOM 0 HE ARG B 15 1.861 3.432 4.548 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -1.265 4.354 5.926 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -1.358 2.921 6.955 1.00 0.00 H new ATOM 0 HH21 ARG B 15 1.704 1.580 5.848 1.00 0.00 H new ATOM 0 HH22 ARG B 15 0.310 1.361 6.912 1.00 0.00 H new ATOM 746 N ASN B 16 0.490 3.463 -0.921 1.00 0.00 N ATOM 747 CA ASN B 16 1.052 2.629 -1.961 1.00 0.00 C ATOM 748 C ASN B 16 1.909 3.467 -2.891 1.00 0.00 C ATOM 749 O ASN B 16 3.036 3.106 -3.208 1.00 0.00 O ATOM 750 CB ASN B 16 -0.089 1.942 -2.720 1.00 0.00 C ATOM 751 CG ASN B 16 -0.593 0.701 -1.999 1.00 0.00 C ATOM 752 OD1 ASN B 16 -0.868 0.735 -0.803 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.743 -0.398 -2.719 1.00 0.00 N ATOM 0 H ASN B 16 -0.530 3.492 -0.926 1.00 0.00 H new ATOM 0 HA ASN B 16 1.691 1.863 -1.523 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -0.912 2.645 -2.849 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.254 1.667 -3.717 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.096 -1.249 -2.282 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.506 -0.394 -3.711 1.00 0.00 H new ATOM 760 N TYR B 17 1.365 4.599 -3.301 1.00 0.00 N ATOM 761 CA TYR B 17 2.057 5.528 -4.182 1.00 0.00 C ATOM 762 C TYR B 17 3.365 5.998 -3.560 1.00 0.00 C ATOM 763 O TYR B 17 4.409 6.014 -4.214 1.00 0.00 O ATOM 764 CB TYR B 17 1.152 6.729 -4.441 1.00 0.00 C ATOM 765 CG TYR B 17 1.670 7.692 -5.486 1.00 0.00 C ATOM 766 CD1 TYR B 17 1.922 7.271 -6.785 1.00 0.00 C ATOM 767 CD2 TYR B 17 1.898 9.024 -5.171 1.00 0.00 C ATOM 768 CE1 TYR B 17 2.385 8.155 -7.741 1.00 0.00 C ATOM 769 CE2 TYR B 17 2.363 9.910 -6.123 1.00 0.00 C ATOM 770 CZ TYR B 17 2.604 9.471 -7.405 1.00 0.00 C ATOM 771 OH TYR B 17 3.062 10.355 -8.354 1.00 0.00 O ATOM 0 H TYR B 17 0.429 4.902 -3.033 1.00 0.00 H new ATOM 0 HA TYR B 17 2.289 5.021 -5.118 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.171 6.368 -4.752 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.011 7.270 -3.505 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.754 6.238 -7.052 1.00 0.00 H new ATOM 0 HD2 TYR B 17 1.709 9.373 -4.167 1.00 0.00 H new ATOM 0 HE1 TYR B 17 2.574 7.814 -8.748 1.00 0.00 H new ATOM 0 HE2 TYR B 17 2.537 10.944 -5.862 1.00 0.00 H new ATOM 0 HH TYR B 17 3.162 11.243 -7.952 1.00 0.00 H new ATOM 781 N ALA B 18 3.291 6.394 -2.297 1.00 0.00 N ATOM 782 CA ALA B 18 4.458 6.887 -1.575 1.00 0.00 C ATOM 783 C ALA B 18 5.487 5.783 -1.338 1.00 0.00 C ATOM 784 O ALA B 18 6.693 6.028 -1.390 1.00 0.00 O ATOM 785 CB ALA B 18 4.036 7.510 -0.252 1.00 0.00 C ATOM 0 H ALA B 18 2.431 6.384 -1.748 1.00 0.00 H new ATOM 0 HA ALA B 18 4.931 7.649 -2.194 1.00 0.00 H new ATOM 0 HB1 ALA B 18 4.917 7.874 0.276 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.357 8.342 -0.442 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.531 6.761 0.358 1.00 0.00 H new ATOM 791 N ALA B 19 5.010 4.577 -1.066 1.00 0.00 N ATOM 792 CA ALA B 19 5.890 3.446 -0.801 1.00 0.00 C ATOM 793 C ALA B 19 6.569 2.933 -2.070 1.00 0.00 C ATOM 794 O ALA B 19 7.759 2.641 -2.054 1.00 0.00 O ATOM 795 CB ALA B 19 5.119 2.325 -0.121 1.00 0.00 C ATOM 0 H ALA B 19 4.015 4.355 -1.023 1.00 0.00 H new ATOM 0 HA ALA B 19 6.677 3.796 -0.133 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.789 1.487 0.071 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.709 2.685 0.823 1.00 0.00 H new ATOM 0 HB3 ALA B 19 4.305 1.998 -0.768 1.00 0.00 H new ATOM 801 N LYS B 20 5.812 2.822 -3.158 1.00 0.00 N ATOM 802 CA LYS B 20 6.348 2.331 -4.434 1.00 0.00 C ATOM 803 C LYS B 20 7.580 3.113 -4.871 1.00 0.00 C ATOM 804 O LYS B 20 8.621 2.525 -5.176 1.00 0.00 O ATOM 805 CB LYS B 20 5.274 2.400 -5.518 1.00 0.00 C ATOM 806 CG LYS B 20 4.214 1.330 -5.369 1.00 0.00 C ATOM 807 CD LYS B 20 3.017 1.601 -6.254 1.00 0.00 C ATOM 808 CE LYS B 20 1.919 0.586 -5.999 1.00 0.00 C ATOM 809 NZ LYS B 20 0.687 0.866 -6.782 1.00 0.00 N ATOM 0 H LYS B 20 4.822 3.065 -3.186 1.00 0.00 H new ATOM 0 HA LYS B 20 6.649 1.294 -4.286 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.799 3.381 -5.489 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.746 2.303 -6.496 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.640 0.359 -5.620 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.893 1.278 -4.329 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.640 2.606 -6.066 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.317 1.564 -7.301 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.285 -0.410 -6.249 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.676 0.579 -4.937 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -0.074 0.228 -6.472 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 0.395 1.852 -6.629 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 0.876 0.714 -7.793 1.00 0.00 H new ATOM 823 N GLN B 21 7.468 4.435 -4.889 1.00 0.00 N ATOM 824 CA GLN B 21 8.585 5.277 -5.283 1.00 0.00 C ATOM 825 C GLN B 21 9.725 5.151 -4.281 1.00 0.00 C ATOM 826 O GLN B 21 10.891 5.286 -4.642 1.00 0.00 O ATOM 827 CB GLN B 21 8.144 6.733 -5.429 1.00 0.00 C ATOM 828 CG GLN B 21 7.411 7.270 -4.220 1.00 0.00 C ATOM 829 CD GLN B 21 6.788 8.622 -4.476 1.00 0.00 C ATOM 830 OE1 GLN B 21 7.483 9.631 -4.588 1.00 0.00 O ATOM 831 NE2 GLN B 21 5.474 8.643 -4.602 1.00 0.00 N ATOM 0 H GLN B 21 6.620 4.943 -4.637 1.00 0.00 H new ATOM 0 HA GLN B 21 8.945 4.938 -6.255 1.00 0.00 H new ATOM 0 HB2 GLN B 21 9.021 7.352 -5.616 1.00 0.00 H new ATOM 0 HB3 GLN B 21 7.499 6.822 -6.303 1.00 0.00 H new ATOM 0 HG2 GLN B 21 6.633 6.565 -3.927 1.00 0.00 H new ATOM 0 HG3 GLN B 21 8.104 7.346 -3.382 1.00 0.00 H new ATOM 0 HE21 GLN B 21 4.938 7.781 -4.501 1.00 0.00 H new ATOM 0 HE22 GLN B 21 4.995 9.521 -4.800 1.00 0.00 H new ATOM 840 N LYS B 22 9.387 4.851 -3.030 1.00 0.00 N ATOM 841 CA LYS B 22 10.399 4.669 -2.004 1.00 0.00 C ATOM 842 C LYS B 22 11.159 3.381 -2.254 1.00 0.00 C ATOM 843 O LYS B 22 12.381 3.365 -2.196 1.00 0.00 O ATOM 844 CB LYS B 22 9.799 4.647 -0.599 1.00 0.00 C ATOM 845 CG LYS B 22 9.563 6.027 -0.016 1.00 0.00 C ATOM 846 CD LYS B 22 9.782 6.042 1.489 1.00 0.00 C ATOM 847 CE LYS B 22 11.236 5.757 1.839 1.00 0.00 C ATOM 848 NZ LYS B 22 11.478 5.791 3.300 1.00 0.00 N ATOM 0 H LYS B 22 8.427 4.730 -2.708 1.00 0.00 H new ATOM 0 HA LYS B 22 11.077 5.521 -2.060 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.853 4.107 -0.626 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.464 4.092 0.062 1.00 0.00 H new ATOM 0 HG2 LYS B 22 10.235 6.743 -0.490 1.00 0.00 H new ATOM 0 HG3 LYS B 22 8.546 6.348 -0.240 1.00 0.00 H new ATOM 0 HD2 LYS B 22 9.492 7.013 1.891 1.00 0.00 H new ATOM 0 HD3 LYS B 22 9.140 5.298 1.960 1.00 0.00 H new ATOM 0 HE2 LYS B 22 11.517 4.779 1.449 1.00 0.00 H new ATOM 0 HE3 LYS B 22 11.876 6.491 1.349 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 12.481 5.591 3.491 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 11.236 6.732 3.670 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 10.888 5.073 3.766 1.00 0.00 H new ATOM 862 N VAL B 23 10.429 2.308 -2.546 1.00 0.00 N ATOM 863 CA VAL B 23 11.050 1.018 -2.817 1.00 0.00 C ATOM 864 C VAL B 23 12.056 1.147 -3.950 1.00 0.00 C ATOM 865 O VAL B 23 13.205 0.721 -3.829 1.00 0.00 O ATOM 866 CB VAL B 23 10.024 -0.067 -3.206 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.736 -1.393 -3.437 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.939 -0.210 -2.149 1.00 0.00 C ATOM 0 H VAL B 23 9.410 2.307 -2.601 1.00 0.00 H new ATOM 0 HA VAL B 23 11.540 0.714 -1.892 1.00 0.00 H new ATOM 0 HB VAL B 23 9.536 0.238 -4.132 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.006 -2.155 -3.711 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.463 -1.280 -4.241 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.249 -1.694 -2.524 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.233 -0.982 -2.454 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.392 -0.488 -1.198 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.413 0.738 -2.037 1.00 0.00 H new ATOM 878 N GLN B 24 11.617 1.741 -5.050 1.00 0.00 N ATOM 879 CA GLN B 24 12.483 1.922 -6.202 1.00 0.00 C ATOM 880 C GLN B 24 13.659 2.822 -5.862 1.00 0.00 C ATOM 881 O GLN B 24 14.786 2.550 -6.264 1.00 0.00 O ATOM 882 CB GLN B 24 11.700 2.496 -7.380 1.00 0.00 C ATOM 883 CG GLN B 24 10.594 1.581 -7.881 1.00 0.00 C ATOM 884 CD GLN B 24 11.113 0.239 -8.368 1.00 0.00 C ATOM 885 OE1 GLN B 24 11.648 -0.561 -7.595 1.00 0.00 O ATOM 886 NE2 GLN B 24 10.955 -0.015 -9.655 1.00 0.00 N ATOM 0 H GLN B 24 10.671 2.104 -5.168 1.00 0.00 H new ATOM 0 HA GLN B 24 12.871 0.944 -6.486 1.00 0.00 H new ATOM 0 HB2 GLN B 24 11.264 3.451 -7.085 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.390 2.700 -8.199 1.00 0.00 H new ATOM 0 HG2 GLN B 24 9.874 1.417 -7.079 1.00 0.00 H new ATOM 0 HG3 GLN B 24 10.060 2.075 -8.693 1.00 0.00 H new ATOM 0 HE21 GLN B 24 10.507 0.674 -10.260 1.00 0.00 H new ATOM 0 HE22 GLN B 24 11.281 -0.900 -10.044 1.00 0.00 H new ATOM 895 N ALA B 25 13.395 3.875 -5.099 1.00 0.00 N ATOM 896 CA ALA B 25 14.443 4.807 -4.691 1.00 0.00 C ATOM 897 C ALA B 25 15.460 4.096 -3.829 1.00 0.00 C ATOM 898 O ALA B 25 16.653 4.244 -4.043 1.00 0.00 O ATOM 899 CB ALA B 25 13.855 6.008 -3.963 1.00 0.00 C ATOM 0 H ALA B 25 12.465 4.107 -4.749 1.00 0.00 H new ATOM 0 HA ALA B 25 14.943 5.179 -5.585 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.658 6.685 -3.671 1.00 0.00 H new ATOM 0 HB2 ALA B 25 13.162 6.530 -4.623 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.324 5.670 -3.073 1.00 0.00 H new ATOM 905 N LEU B 26 14.982 3.301 -2.882 1.00 0.00 N ATOM 906 CA LEU B 26 15.862 2.540 -2.014 1.00 0.00 C ATOM 907 C LEU B 26 16.683 1.575 -2.854 1.00 0.00 C ATOM 908 O LEU B 26 17.859 1.336 -2.569 1.00 0.00 O ATOM 909 CB LEU B 26 15.056 1.788 -0.955 1.00 0.00 C ATOM 910 CG LEU B 26 14.230 2.662 -0.014 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.381 1.802 0.901 1.00 0.00 C ATOM 912 CD2 LEU B 26 15.133 3.568 0.802 1.00 0.00 C ATOM 0 H LEU B 26 13.988 3.168 -2.697 1.00 0.00 H new ATOM 0 HA LEU B 26 16.535 3.223 -1.495 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.385 1.093 -1.460 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.744 1.190 -0.357 1.00 0.00 H new ATOM 0 HG LEU B 26 13.569 3.285 -0.617 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.799 2.441 1.565 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.706 1.190 0.302 1.00 0.00 H new ATOM 0 HD13 LEU B 26 14.027 1.155 1.495 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.526 4.183 1.467 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.818 2.961 1.394 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.704 4.211 0.132 1.00 0.00 H new ATOM 924 N ARG B 27 16.061 1.052 -3.912 1.00 0.00 N ATOM 925 CA ARG B 27 16.738 0.146 -4.828 1.00 0.00 C ATOM 926 C ARG B 27 17.961 0.835 -5.432 1.00 0.00 C ATOM 927 O ARG B 27 19.075 0.322 -5.336 1.00 0.00 O ATOM 928 CB ARG B 27 15.803 -0.311 -5.952 1.00 0.00 C ATOM 929 CG ARG B 27 15.375 -1.768 -5.866 1.00 0.00 C ATOM 930 CD ARG B 27 14.441 -2.014 -4.691 1.00 0.00 C ATOM 931 NE ARG B 27 13.921 -3.382 -4.665 1.00 0.00 N ATOM 932 CZ ARG B 27 13.063 -3.885 -5.555 1.00 0.00 C ATOM 933 NH1 ARG B 27 12.573 -3.129 -6.532 1.00 0.00 N ATOM 934 NH2 ARG B 27 12.677 -5.147 -5.450 1.00 0.00 N ATOM 0 H ARG B 27 15.088 1.243 -4.152 1.00 0.00 H new ATOM 0 HA ARG B 27 17.050 -0.732 -4.262 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.912 0.317 -5.944 1.00 0.00 H new ATOM 0 HB3 ARG B 27 16.299 -0.148 -6.909 1.00 0.00 H new ATOM 0 HG2 ARG B 27 14.878 -2.056 -6.792 1.00 0.00 H new ATOM 0 HG3 ARG B 27 16.257 -2.401 -5.768 1.00 0.00 H new ATOM 0 HD2 ARG B 27 14.972 -1.813 -3.761 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.608 -1.313 -4.740 1.00 0.00 H new ATOM 0 HE ARG B 27 14.237 -3.995 -3.913 1.00 0.00 H new ATOM 0 HH11 ARG B 27 12.852 -2.151 -6.609 1.00 0.00 H new ATOM 0 HH12 ARG B 27 11.918 -3.527 -7.205 1.00 0.00 H new ATOM 0 HH21 ARG B 27 13.035 -5.728 -4.692 1.00 0.00 H new ATOM 0 HH22 ARG B 27 12.021 -5.538 -6.127 1.00 0.00 H new ATOM 948 N HIS B 28 17.759 2.004 -6.049 1.00 0.00 N ATOM 949 CA HIS B 28 18.855 2.734 -6.644 1.00 0.00 C ATOM 950 C HIS B 28 19.800 3.232 -5.592 1.00 0.00 C ATOM 951 O HIS B 28 21.017 3.077 -5.696 1.00 0.00 O ATOM 952 CB HIS B 28 18.421 3.997 -7.323 1.00 0.00 C ATOM 953 CG HIS B 28 17.036 4.115 -7.806 1.00 0.00 C ATOM 954 ND1 HIS B 28 16.114 4.965 -7.358 1.00 0.00 N flip ATOM 955 CD2 HIS B 28 16.473 3.422 -8.850 1.00 0.00 C flip ATOM 956 CE1 HIS B 28 14.953 4.830 -8.123 1.00 0.00 C flip ATOM 957 NE2 HIS B 28 15.225 3.885 -9.010 1.00 0.00 N flip ATOM 0 H HIS B 28 16.848 2.453 -6.143 1.00 0.00 H new ATOM 0 HA HIS B 28 19.297 2.024 -7.343 1.00 0.00 H new ATOM 0 HB2 HIS B 28 18.597 4.819 -6.629 1.00 0.00 H new ATOM 0 HB3 HIS B 28 19.080 4.153 -8.177 1.00 0.00 H new ATOM 0 HD2 HIS B 28 16.948 2.647 -9.434 1.00 0.00 H new ATOM 0 HE1 HIS B 28 14.030 5.380 -8.014 1.00 0.00 H new ATOM 0 HE2 HIS B 28 14.572 3.554 -9.720 1.00 0.00 H new ATOM 965 N LYS B 29 19.201 3.913 -4.621 1.00 0.00 N ATOM 966 CA LYS B 29 19.926 4.552 -3.553 1.00 0.00 C ATOM 967 C LYS B 29 20.916 3.593 -2.900 1.00 0.00 C ATOM 968 O LYS B 29 21.920 4.014 -2.325 1.00 0.00 O ATOM 969 CB LYS B 29 18.967 5.106 -2.495 1.00 0.00 C ATOM 970 CG LYS B 29 19.638 6.018 -1.477 1.00 0.00 C ATOM 971 CD LYS B 29 18.646 6.540 -0.450 1.00 0.00 C ATOM 972 CE LYS B 29 19.293 7.567 0.465 1.00 0.00 C ATOM 973 NZ LYS B 29 18.347 8.063 1.495 1.00 0.00 N ATOM 0 H LYS B 29 18.190 4.032 -4.562 1.00 0.00 H new ATOM 0 HA LYS B 29 20.485 5.379 -3.992 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.170 5.657 -2.993 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.499 4.273 -1.970 1.00 0.00 H new ATOM 0 HG2 LYS B 29 20.434 5.473 -0.970 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.104 6.858 -1.992 1.00 0.00 H new ATOM 0 HD2 LYS B 29 17.793 6.989 -0.959 1.00 0.00 H new ATOM 0 HD3 LYS B 29 18.262 5.710 0.144 1.00 0.00 H new ATOM 0 HE2 LYS B 29 20.161 7.123 0.953 1.00 0.00 H new ATOM 0 HE3 LYS B 29 19.655 8.406 -0.129 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 18.826 8.761 2.099 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 17.531 8.509 1.030 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 18.020 7.267 2.079 1.00 0.00 H new