USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 468 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 ASN : amide:sc= -1.2 X(o=-2.5,f=-2.5) USER MOD Set 1.2: B 16 ASN : amide:sc= -1.28! C(o=-2.5!,f=-3.9!) USER MOD Set 2.1: A 4 GLN : amide:sc= 0.561 K(o=1.8,f=-7.4!) USER MOD Set 2.2: A 7 LYS NZ :NH3+ 169:sc= 1.22 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -100:sc= 0.0849 (180deg=-0.0052) USER MOD Single : A 11 GLN : amide:sc= -1.71 K(o=-1.7,f=-0.17) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 21 GLN : amide:sc= 0.0125 X(o=0.013,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.016 X(o=-0.016,f=-0.016) USER MOD Single : B 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0497) USER MOD Single : B 10 GLN : amide:sc= -1.03 K(o=-1,f=-3.2!) USER MOD Single : B 13 LYS NZ :NH3+ 169:sc= -0.0295 (180deg=-0.219) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00502) USER MOD Single : B 21 GLN : amide:sc= -3.88! K(o=-3.9!,f=-1.7) USER MOD Single : B 22 LYS NZ :NH3+ -171:sc=-0.00212 (180deg=-0.0904) USER MOD Single : B 24 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : B 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 29 LYS NZ :NH3+ 162:sc= -0.0371 (180deg=-0.303) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -19.401 -1.799 -4.122 1.00 0.00 N ATOM 8 CA GLU A 1 -20.086 -2.485 -3.033 1.00 0.00 C ATOM 9 C GLU A 1 -19.170 -2.594 -1.812 1.00 0.00 C ATOM 10 O GLU A 1 -17.946 -2.527 -1.943 1.00 0.00 O ATOM 11 CB GLU A 1 -20.530 -3.880 -3.496 1.00 0.00 C ATOM 12 CG GLU A 1 -21.188 -4.730 -2.416 1.00 0.00 C ATOM 13 CD GLU A 1 -22.516 -4.174 -1.944 1.00 0.00 C ATOM 14 OE1 GLU A 1 -22.522 -3.113 -1.289 1.00 0.00 O ATOM 15 OE2 GLU A 1 -23.560 -4.803 -2.226 1.00 0.00 O ATOM 0 H1 GLU A 1 -19.708 -0.806 -4.154 1.00 0.00 H new ATOM 0 H2 GLU A 1 -18.374 -1.839 -3.966 1.00 0.00 H new ATOM 0 H3 GLU A 1 -19.632 -2.262 -5.024 1.00 0.00 H new ATOM 0 HA GLU A 1 -20.967 -1.909 -2.750 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.228 -3.767 -4.326 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.661 -4.414 -3.880 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -21.340 -5.739 -2.799 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -20.512 -4.811 -1.565 1.00 0.00 H new ATOM 22 N VAL A 2 -19.771 -2.775 -0.639 1.00 0.00 N ATOM 23 CA VAL A 2 -19.022 -2.913 0.605 1.00 0.00 C ATOM 24 C VAL A 2 -17.995 -4.037 0.485 1.00 0.00 C ATOM 25 O VAL A 2 -16.828 -3.857 0.812 1.00 0.00 O ATOM 26 CB VAL A 2 -19.958 -3.212 1.793 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.200 -3.132 3.107 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.143 -2.263 1.803 1.00 0.00 C ATOM 0 H VAL A 2 -20.783 -2.830 -0.525 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.514 -1.966 0.787 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.337 -4.227 1.675 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -19.879 -3.346 3.932 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.390 -3.861 3.105 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.786 -2.131 3.228 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.788 -2.495 2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.786 -1.237 1.889 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.707 -2.375 0.877 1.00 0.00 H new ATOM 38 N ALA A 3 -18.443 -5.192 -0.002 1.00 0.00 N ATOM 39 CA ALA A 3 -17.567 -6.348 -0.180 1.00 0.00 C ATOM 40 C ALA A 3 -16.378 -6.013 -1.080 1.00 0.00 C ATOM 41 O ALA A 3 -15.254 -6.434 -0.818 1.00 0.00 O ATOM 42 CB ALA A 3 -18.353 -7.518 -0.750 1.00 0.00 C ATOM 0 H ALA A 3 -19.411 -5.353 -0.281 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.174 -6.627 0.798 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.690 -8.374 -0.878 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.159 -7.783 -0.066 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.774 -7.237 -1.715 1.00 0.00 H new ATOM 48 N GLN A 4 -16.629 -5.233 -2.125 1.00 0.00 N ATOM 49 CA GLN A 4 -15.579 -4.819 -3.052 1.00 0.00 C ATOM 50 C GLN A 4 -14.544 -3.976 -2.327 1.00 0.00 C ATOM 51 O GLN A 4 -13.337 -4.184 -2.459 1.00 0.00 O ATOM 52 CB GLN A 4 -16.173 -4.001 -4.190 1.00 0.00 C ATOM 53 CG GLN A 4 -17.196 -4.756 -5.024 1.00 0.00 C ATOM 54 CD GLN A 4 -16.595 -5.948 -5.747 1.00 0.00 C ATOM 55 OE1 GLN A 4 -16.203 -6.940 -5.128 1.00 0.00 O ATOM 56 NE2 GLN A 4 -16.506 -5.852 -7.062 1.00 0.00 N ATOM 0 H GLN A 4 -17.555 -4.872 -2.353 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.106 -5.714 -3.455 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.643 -3.109 -3.776 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.367 -3.663 -4.841 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.005 -5.098 -4.378 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -17.636 -4.077 -5.754 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -16.842 -5.014 -7.536 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -16.101 -6.616 -7.603 1.00 0.00 H new ATOM 65 N LEU A 5 -15.041 -3.025 -1.555 1.00 0.00 N ATOM 66 CA LEU A 5 -14.199 -2.135 -0.784 1.00 0.00 C ATOM 67 C LEU A 5 -13.445 -2.914 0.284 1.00 0.00 C ATOM 68 O LEU A 5 -12.292 -2.616 0.569 1.00 0.00 O ATOM 69 CB LEU A 5 -15.051 -1.038 -0.160 1.00 0.00 C ATOM 70 CG LEU A 5 -15.621 -0.023 -1.150 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.601 0.896 -0.452 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.502 0.783 -1.791 1.00 0.00 C ATOM 0 H LEU A 5 -16.040 -2.850 -1.447 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.464 -1.673 -1.443 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.878 -1.502 0.378 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.449 -0.506 0.577 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.149 -0.564 -1.936 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.000 1.614 -1.168 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.418 0.307 -0.035 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.092 1.429 0.351 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.927 1.501 -2.493 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.948 1.316 -1.018 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.828 0.111 -2.322 1.00 0.00 H new ATOM 84 N GLU A 6 -14.093 -3.936 0.842 1.00 0.00 N ATOM 85 CA GLU A 6 -13.467 -4.787 1.849 1.00 0.00 C ATOM 86 C GLU A 6 -12.232 -5.452 1.258 1.00 0.00 C ATOM 87 O GLU A 6 -11.183 -5.520 1.898 1.00 0.00 O ATOM 88 CB GLU A 6 -14.448 -5.857 2.338 1.00 0.00 C ATOM 89 CG GLU A 6 -15.473 -5.345 3.332 1.00 0.00 C ATOM 90 CD GLU A 6 -14.915 -5.234 4.735 1.00 0.00 C ATOM 91 OE1 GLU A 6 -14.486 -6.272 5.291 1.00 0.00 O ATOM 92 OE2 GLU A 6 -14.909 -4.121 5.298 1.00 0.00 O ATOM 0 H GLU A 6 -15.053 -4.194 0.612 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.178 -4.169 2.699 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -14.969 -6.278 1.478 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.885 -6.669 2.798 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.831 -4.368 3.009 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.334 -6.014 3.339 1.00 0.00 H new ATOM 99 N LYS A 7 -12.362 -5.913 0.013 1.00 0.00 N ATOM 100 CA LYS A 7 -11.254 -6.547 -0.691 1.00 0.00 C ATOM 101 C LYS A 7 -10.145 -5.530 -0.907 1.00 0.00 C ATOM 102 O LYS A 7 -8.963 -5.833 -0.771 1.00 0.00 O ATOM 103 CB LYS A 7 -11.714 -7.076 -2.051 1.00 0.00 C ATOM 104 CG LYS A 7 -12.877 -8.050 -1.987 1.00 0.00 C ATOM 105 CD LYS A 7 -13.396 -8.352 -3.381 1.00 0.00 C ATOM 106 CE LYS A 7 -14.619 -9.252 -3.350 1.00 0.00 C ATOM 107 NZ LYS A 7 -15.156 -9.493 -4.716 1.00 0.00 N ATOM 0 H LYS A 7 -13.226 -5.858 -0.526 1.00 0.00 H new ATOM 0 HA LYS A 7 -10.890 -7.380 -0.089 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -11.998 -6.231 -2.678 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -10.872 -7.567 -2.540 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -12.559 -8.974 -1.503 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.677 -7.630 -1.378 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.646 -7.418 -3.885 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -12.609 -8.829 -3.965 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -14.359 -10.204 -2.887 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.391 -8.796 -2.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -15.867 -10.251 -4.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.596 -8.622 -5.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -14.381 -9.775 -5.349 1.00 0.00 H new ATOM 121 N GLU A 8 -10.559 -4.317 -1.245 1.00 0.00 N ATOM 122 CA GLU A 8 -9.646 -3.214 -1.492 1.00 0.00 C ATOM 123 C GLU A 8 -8.912 -2.826 -0.213 1.00 0.00 C ATOM 124 O GLU A 8 -7.693 -2.644 -0.212 1.00 0.00 O ATOM 125 CB GLU A 8 -10.441 -2.024 -2.024 1.00 0.00 C ATOM 126 CG GLU A 8 -9.591 -0.896 -2.562 1.00 0.00 C ATOM 127 CD GLU A 8 -8.837 -1.288 -3.814 1.00 0.00 C ATOM 128 OE1 GLU A 8 -9.489 -1.710 -4.789 1.00 0.00 O ATOM 129 OE2 GLU A 8 -7.598 -1.181 -3.830 1.00 0.00 O ATOM 0 H GLU A 8 -11.543 -4.071 -1.356 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.902 -3.520 -2.228 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.106 -2.371 -2.815 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.072 -1.637 -1.224 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.226 -0.037 -2.778 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.881 -0.583 -1.797 1.00 0.00 H new ATOM 136 N VAL A 9 -9.661 -2.718 0.876 1.00 0.00 N ATOM 137 CA VAL A 9 -9.096 -2.374 2.168 1.00 0.00 C ATOM 138 C VAL A 9 -8.114 -3.454 2.592 1.00 0.00 C ATOM 139 O VAL A 9 -6.985 -3.161 2.984 1.00 0.00 O ATOM 140 CB VAL A 9 -10.194 -2.196 3.247 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.585 -2.061 4.633 1.00 0.00 C ATOM 142 CG2 VAL A 9 -11.053 -0.977 2.940 1.00 0.00 C ATOM 0 H VAL A 9 -10.670 -2.866 0.887 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.578 -1.420 2.070 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.821 -3.087 3.231 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.379 -1.937 5.369 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.010 -2.957 4.867 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.928 -1.192 4.659 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.818 -0.868 3.708 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.426 -0.085 2.923 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.530 -1.104 1.968 1.00 0.00 H new ATOM 152 N ALA A 10 -8.541 -4.703 2.476 1.00 0.00 N ATOM 153 CA ALA A 10 -7.695 -5.834 2.824 1.00 0.00 C ATOM 154 C ALA A 10 -6.475 -5.896 1.914 1.00 0.00 C ATOM 155 O ALA A 10 -5.401 -6.327 2.329 1.00 0.00 O ATOM 156 CB ALA A 10 -8.481 -7.134 2.744 1.00 0.00 C ATOM 0 H ALA A 10 -9.471 -4.959 2.143 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.352 -5.698 3.850 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.831 -7.969 3.008 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.321 -7.095 3.438 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.855 -7.271 1.729 1.00 0.00 H new ATOM 162 N GLN A 11 -6.648 -5.450 0.675 1.00 0.00 N ATOM 163 CA GLN A 11 -5.572 -5.441 -0.297 1.00 0.00 C ATOM 164 C GLN A 11 -4.531 -4.410 0.102 1.00 0.00 C ATOM 165 O GLN A 11 -3.329 -4.677 0.078 1.00 0.00 O ATOM 166 CB GLN A 11 -6.116 -5.101 -1.691 1.00 0.00 C ATOM 167 CG GLN A 11 -5.258 -5.637 -2.826 1.00 0.00 C ATOM 168 CD GLN A 11 -5.211 -7.158 -2.877 1.00 0.00 C ATOM 169 OE1 GLN A 11 -4.363 -7.738 -3.555 1.00 0.00 O ATOM 170 NE2 GLN A 11 -6.129 -7.819 -2.181 1.00 0.00 N ATOM 0 H GLN A 11 -7.534 -5.088 0.322 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.117 -6.431 -0.324 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.124 -5.504 -1.787 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.196 -4.018 -1.787 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.644 -5.260 -3.773 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.244 -5.252 -2.719 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.817 -7.307 -1.629 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.146 -8.839 -2.198 1.00 0.00 H new ATOM 179 N ALA A 12 -5.010 -3.231 0.476 1.00 0.00 N ATOM 180 CA ALA A 12 -4.138 -2.146 0.883 1.00 0.00 C ATOM 181 C ALA A 12 -3.440 -2.472 2.186 1.00 0.00 C ATOM 182 O ALA A 12 -2.238 -2.265 2.313 1.00 0.00 O ATOM 183 CB ALA A 12 -4.917 -0.855 1.013 1.00 0.00 C ATOM 0 H ALA A 12 -6.004 -3.005 0.505 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.379 -2.018 0.111 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.245 -0.054 1.319 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.368 -0.604 0.053 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.701 -0.977 1.761 1.00 0.00 H new ATOM 189 N GLU A 13 -4.199 -2.989 3.145 1.00 0.00 N ATOM 190 CA GLU A 13 -3.653 -3.352 4.438 1.00 0.00 C ATOM 191 C GLU A 13 -2.612 -4.454 4.288 1.00 0.00 C ATOM 192 O GLU A 13 -1.593 -4.447 4.978 1.00 0.00 O ATOM 193 CB GLU A 13 -4.774 -3.782 5.378 1.00 0.00 C ATOM 194 CG GLU A 13 -5.690 -2.637 5.770 1.00 0.00 C ATOM 195 CD GLU A 13 -6.500 -2.914 7.015 1.00 0.00 C ATOM 196 OE1 GLU A 13 -6.166 -3.862 7.753 1.00 0.00 O ATOM 197 OE2 GLU A 13 -7.456 -2.159 7.287 1.00 0.00 O ATOM 0 H GLU A 13 -5.199 -3.165 3.046 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.159 -2.481 4.869 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.363 -4.564 4.899 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.339 -4.217 6.278 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.091 -1.740 5.928 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.369 -2.426 4.944 1.00 0.00 H new ATOM 204 N ALA A 14 -2.853 -5.374 3.358 1.00 0.00 N ATOM 205 CA ALA A 14 -1.907 -6.450 3.099 1.00 0.00 C ATOM 206 C ALA A 14 -0.607 -5.865 2.561 1.00 0.00 C ATOM 207 O ALA A 14 0.476 -6.186 3.049 1.00 0.00 O ATOM 208 CB ALA A 14 -2.488 -7.458 2.119 1.00 0.00 C ATOM 0 H ALA A 14 -3.690 -5.395 2.776 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.704 -6.974 4.033 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.763 -8.252 1.941 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.400 -7.886 2.535 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.718 -6.959 1.177 1.00 0.00 H new ATOM 214 N GLU A 15 -0.732 -4.972 1.578 1.00 0.00 N ATOM 215 CA GLU A 15 0.433 -4.309 1.004 1.00 0.00 C ATOM 216 C GLU A 15 1.147 -3.520 2.085 1.00 0.00 C ATOM 217 O GLU A 15 2.335 -3.696 2.313 1.00 0.00 O ATOM 218 CB GLU A 15 0.042 -3.338 -0.110 1.00 0.00 C ATOM 219 CG GLU A 15 -0.562 -3.979 -1.338 1.00 0.00 C ATOM 220 CD GLU A 15 -0.993 -2.937 -2.356 1.00 0.00 C ATOM 221 OE1 GLU A 15 -0.742 -1.731 -2.125 1.00 0.00 O ATOM 222 OE2 GLU A 15 -1.568 -3.310 -3.399 1.00 0.00 O ATOM 0 H GLU A 15 -1.623 -4.695 1.167 1.00 0.00 H new ATOM 0 HA GLU A 15 1.078 -5.083 0.587 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.670 -2.617 0.291 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.928 -2.778 -0.410 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.164 -4.654 -1.792 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.422 -4.584 -1.049 1.00 0.00 H new ATOM 229 N ASN A 16 0.385 -2.649 2.740 1.00 0.00 N ATOM 230 CA ASN A 16 0.889 -1.789 3.810 1.00 0.00 C ATOM 231 C ASN A 16 1.718 -2.581 4.820 1.00 0.00 C ATOM 232 O ASN A 16 2.833 -2.186 5.169 1.00 0.00 O ATOM 233 CB ASN A 16 -0.292 -1.114 4.514 1.00 0.00 C ATOM 234 CG ASN A 16 0.089 0.156 5.254 1.00 0.00 C ATOM 235 OD1 ASN A 16 0.958 0.150 6.122 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.567 1.258 4.913 1.00 0.00 N ATOM 0 H ASN A 16 -0.607 -2.518 2.543 1.00 0.00 H new ATOM 0 HA ASN A 16 1.539 -1.034 3.369 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.059 -0.879 3.776 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.734 -1.817 5.220 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.356 2.141 5.377 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.282 1.222 4.187 1.00 0.00 H new ATOM 243 N TYR A 17 1.168 -3.702 5.268 1.00 0.00 N ATOM 244 CA TYR A 17 1.840 -4.569 6.229 1.00 0.00 C ATOM 245 C TYR A 17 3.176 -5.065 5.673 1.00 0.00 C ATOM 246 O TYR A 17 4.169 -5.159 6.394 1.00 0.00 O ATOM 247 CB TYR A 17 0.939 -5.766 6.553 1.00 0.00 C ATOM 248 CG TYR A 17 1.382 -6.589 7.746 1.00 0.00 C ATOM 249 CD1 TYR A 17 2.312 -6.107 8.660 1.00 0.00 C ATOM 250 CD2 TYR A 17 0.853 -7.855 7.957 1.00 0.00 C ATOM 251 CE1 TYR A 17 2.705 -6.866 9.748 1.00 0.00 C ATOM 252 CE2 TYR A 17 1.241 -8.619 9.041 1.00 0.00 C ATOM 253 CZ TYR A 17 2.167 -8.123 9.932 1.00 0.00 C ATOM 254 OH TYR A 17 2.559 -8.888 11.012 1.00 0.00 O ATOM 0 H TYR A 17 0.249 -4.035 4.978 1.00 0.00 H new ATOM 0 HA TYR A 17 2.036 -3.998 7.136 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.073 -5.403 6.735 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.892 -6.415 5.679 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.735 -5.123 8.518 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.126 -8.249 7.262 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.429 -6.477 10.449 1.00 0.00 H new ATOM 0 HE2 TYR A 17 0.819 -9.602 9.189 1.00 0.00 H new ATOM 0 HH TYR A 17 2.085 -9.745 10.995 1.00 0.00 H new ATOM 264 N GLN A 18 3.192 -5.388 4.389 1.00 0.00 N ATOM 265 CA GLN A 18 4.397 -5.889 3.739 1.00 0.00 C ATOM 266 C GLN A 18 5.377 -4.761 3.430 1.00 0.00 C ATOM 267 O GLN A 18 6.592 -4.967 3.446 1.00 0.00 O ATOM 268 CB GLN A 18 4.029 -6.647 2.463 1.00 0.00 C ATOM 269 CG GLN A 18 3.215 -7.906 2.730 1.00 0.00 C ATOM 270 CD GLN A 18 2.737 -8.579 1.458 1.00 0.00 C ATOM 271 OE1 GLN A 18 2.031 -7.977 0.653 1.00 0.00 O ATOM 272 NE2 GLN A 18 3.104 -9.839 1.277 1.00 0.00 N ATOM 0 H GLN A 18 2.382 -5.312 3.773 1.00 0.00 H new ATOM 0 HA GLN A 18 4.892 -6.573 4.428 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.462 -5.987 1.806 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.942 -6.917 1.932 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.820 -8.609 3.302 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.353 -7.652 3.347 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.691 -10.304 1.970 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.799 -10.344 0.445 1.00 0.00 H new ATOM 281 N LEU A 19 4.851 -3.569 3.161 1.00 0.00 N ATOM 282 CA LEU A 19 5.688 -2.411 2.862 1.00 0.00 C ATOM 283 C LEU A 19 6.533 -2.064 4.076 1.00 0.00 C ATOM 284 O LEU A 19 7.735 -1.846 3.961 1.00 0.00 O ATOM 285 CB LEU A 19 4.846 -1.194 2.455 1.00 0.00 C ATOM 286 CG LEU A 19 3.808 -1.425 1.351 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.164 -0.111 0.947 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.418 -2.108 0.136 1.00 0.00 C ATOM 0 H LEU A 19 3.849 -3.380 3.144 1.00 0.00 H new ATOM 0 HA LEU A 19 6.332 -2.670 2.022 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.328 -0.825 3.340 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.522 -0.404 2.129 1.00 0.00 H new ATOM 0 HG LEU A 19 3.043 -2.089 1.754 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.429 -0.292 0.162 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.670 0.333 1.811 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.930 0.571 0.577 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.650 -2.254 -0.623 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.215 -1.485 -0.269 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.826 -3.075 0.429 1.00 0.00 H new ATOM 300 N GLU A 20 5.895 -2.031 5.242 1.00 0.00 N ATOM 301 CA GLU A 20 6.593 -1.723 6.485 1.00 0.00 C ATOM 302 C GLU A 20 7.672 -2.761 6.773 1.00 0.00 C ATOM 303 O GLU A 20 8.759 -2.421 7.248 1.00 0.00 O ATOM 304 CB GLU A 20 5.609 -1.647 7.651 1.00 0.00 C ATOM 305 CG GLU A 20 4.736 -0.404 7.630 1.00 0.00 C ATOM 306 CD GLU A 20 5.549 0.877 7.652 1.00 0.00 C ATOM 307 OE1 GLU A 20 6.407 1.027 8.547 1.00 0.00 O ATOM 308 OE2 GLU A 20 5.324 1.747 6.783 1.00 0.00 O ATOM 0 H GLU A 20 4.897 -2.213 5.352 1.00 0.00 H new ATOM 0 HA GLU A 20 7.072 -0.751 6.370 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.970 -2.530 7.634 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.166 -1.674 8.588 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.110 -0.418 6.738 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.066 -0.420 8.489 1.00 0.00 H new ATOM 315 N GLN A 21 7.375 -4.022 6.466 1.00 0.00 N ATOM 316 CA GLN A 21 8.329 -5.103 6.675 1.00 0.00 C ATOM 317 C GLN A 21 9.539 -4.915 5.767 1.00 0.00 C ATOM 318 O GLN A 21 10.685 -5.041 6.205 1.00 0.00 O ATOM 319 CB GLN A 21 7.684 -6.464 6.399 1.00 0.00 C ATOM 320 CG GLN A 21 6.643 -6.871 7.426 1.00 0.00 C ATOM 321 CD GLN A 21 6.045 -8.234 7.140 1.00 0.00 C ATOM 322 OE1 GLN A 21 6.752 -9.242 7.093 1.00 0.00 O ATOM 323 NE2 GLN A 21 4.738 -8.272 6.944 1.00 0.00 N ATOM 0 H GLN A 21 6.482 -4.318 6.072 1.00 0.00 H new ATOM 0 HA GLN A 21 8.649 -5.076 7.717 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.219 -6.441 5.414 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.464 -7.225 6.366 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.098 -6.878 8.416 1.00 0.00 H new ATOM 0 HG3 GLN A 21 5.847 -6.126 7.447 1.00 0.00 H new ATOM 0 HE21 GLN A 21 4.190 -7.413 6.992 1.00 0.00 H new ATOM 0 HE22 GLN A 21 4.278 -9.160 6.745 1.00 0.00 H new ATOM 332 N GLU A 22 9.270 -4.596 4.502 1.00 0.00 N ATOM 333 CA GLU A 22 10.318 -4.371 3.516 1.00 0.00 C ATOM 334 C GLU A 22 11.148 -3.154 3.905 1.00 0.00 C ATOM 335 O GLU A 22 12.377 -3.177 3.828 1.00 0.00 O ATOM 336 CB GLU A 22 9.696 -4.165 2.135 1.00 0.00 C ATOM 337 CG GLU A 22 10.705 -4.111 1.004 1.00 0.00 C ATOM 338 CD GLU A 22 11.358 -5.450 0.732 1.00 0.00 C ATOM 339 OE1 GLU A 22 10.631 -6.419 0.429 1.00 0.00 O ATOM 340 OE2 GLU A 22 12.598 -5.540 0.786 1.00 0.00 O ATOM 0 H GLU A 22 8.324 -4.487 4.136 1.00 0.00 H new ATOM 0 HA GLU A 22 10.970 -5.244 3.484 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.992 -4.974 1.941 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.123 -3.238 2.141 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.209 -3.764 0.098 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.476 -3.379 1.246 1.00 0.00 H new ATOM 347 N VAL A 23 10.464 -2.100 4.342 1.00 0.00 N ATOM 348 CA VAL A 23 11.125 -0.876 4.769 1.00 0.00 C ATOM 349 C VAL A 23 12.084 -1.172 5.918 1.00 0.00 C ATOM 350 O VAL A 23 13.242 -0.757 5.890 1.00 0.00 O ATOM 351 CB VAL A 23 10.095 0.202 5.197 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.759 1.308 6.004 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.397 0.791 3.978 1.00 0.00 C ATOM 0 H VAL A 23 9.447 -2.072 4.409 1.00 0.00 H new ATOM 0 HA VAL A 23 11.689 -0.484 3.922 1.00 0.00 H new ATOM 0 HB VAL A 23 9.351 -0.283 5.829 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.012 2.049 6.290 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.210 0.883 6.901 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.531 1.785 5.401 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.678 1.545 4.299 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.136 1.250 3.322 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.876 -0.000 3.439 1.00 0.00 H new ATOM 363 N ALA A 24 11.602 -1.915 6.912 1.00 0.00 N ATOM 364 CA ALA A 24 12.425 -2.288 8.060 1.00 0.00 C ATOM 365 C ALA A 24 13.657 -3.055 7.605 1.00 0.00 C ATOM 366 O ALA A 24 14.760 -2.838 8.108 1.00 0.00 O ATOM 367 CB ALA A 24 11.623 -3.127 9.041 1.00 0.00 C ATOM 0 H ALA A 24 10.646 -2.270 6.946 1.00 0.00 H new ATOM 0 HA ALA A 24 12.745 -1.375 8.561 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.252 -3.395 9.890 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.765 -2.554 9.393 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.276 -4.034 8.545 1.00 0.00 H new ATOM 373 N GLN A 25 13.454 -3.944 6.643 1.00 0.00 N ATOM 374 CA GLN A 25 14.535 -4.747 6.099 1.00 0.00 C ATOM 375 C GLN A 25 15.582 -3.856 5.440 1.00 0.00 C ATOM 376 O GLN A 25 16.757 -3.925 5.778 1.00 0.00 O ATOM 377 CB GLN A 25 13.997 -5.746 5.074 1.00 0.00 C ATOM 378 CG GLN A 25 15.020 -6.784 4.643 1.00 0.00 C ATOM 379 CD GLN A 25 15.300 -7.804 5.727 1.00 0.00 C ATOM 380 OE1 GLN A 25 14.401 -8.534 6.149 1.00 0.00 O ATOM 381 NE2 GLN A 25 16.538 -7.864 6.193 1.00 0.00 N ATOM 0 H GLN A 25 12.543 -4.127 6.222 1.00 0.00 H new ATOM 0 HA GLN A 25 14.997 -5.293 6.921 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.130 -6.255 5.495 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.651 -5.202 4.195 1.00 0.00 H new ATOM 0 HG2 GLN A 25 14.660 -7.296 3.751 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.949 -6.283 4.370 1.00 0.00 H new ATOM 0 HE21 GLN A 25 17.255 -7.243 5.818 1.00 0.00 H new ATOM 0 HE22 GLN A 25 16.775 -8.532 6.927 1.00 0.00 H new ATOM 390 N LEU A 26 15.149 -3.022 4.499 1.00 0.00 N ATOM 391 CA LEU A 26 16.057 -2.127 3.787 1.00 0.00 C ATOM 392 C LEU A 26 16.775 -1.174 4.742 1.00 0.00 C ATOM 393 O LEU A 26 17.976 -0.947 4.602 1.00 0.00 O ATOM 394 CB LEU A 26 15.309 -1.355 2.702 1.00 0.00 C ATOM 395 CG LEU A 26 14.707 -2.230 1.597 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.947 -1.384 0.588 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.797 -3.031 0.898 1.00 0.00 C ATOM 0 H LEU A 26 14.173 -2.947 4.211 1.00 0.00 H new ATOM 0 HA LEU A 26 16.820 -2.741 3.309 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.509 -0.781 3.169 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.993 -0.638 2.248 1.00 0.00 H new ATOM 0 HG LEU A 26 14.005 -2.923 2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.529 -2.028 -0.186 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.140 -0.853 1.093 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.626 -0.663 0.133 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.352 -3.647 0.116 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.522 -2.349 0.454 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.299 -3.672 1.623 1.00 0.00 H new ATOM 409 N GLU A 27 16.053 -0.645 5.727 1.00 0.00 N ATOM 410 CA GLU A 27 16.654 0.250 6.718 1.00 0.00 C ATOM 411 C GLU A 27 17.750 -0.485 7.479 1.00 0.00 C ATOM 412 O GLU A 27 18.797 0.077 7.800 1.00 0.00 O ATOM 413 CB GLU A 27 15.597 0.748 7.706 1.00 0.00 C ATOM 414 CG GLU A 27 14.672 1.812 7.144 1.00 0.00 C ATOM 415 CD GLU A 27 15.294 3.197 7.128 1.00 0.00 C ATOM 416 OE1 GLU A 27 16.438 3.353 7.605 1.00 0.00 O ATOM 417 OE2 GLU A 27 14.622 4.141 6.667 1.00 0.00 O ATOM 0 H GLU A 27 15.057 -0.818 5.862 1.00 0.00 H new ATOM 0 HA GLU A 27 17.080 1.107 6.196 1.00 0.00 H new ATOM 0 HB2 GLU A 27 14.998 -0.100 8.038 1.00 0.00 H new ATOM 0 HB3 GLU A 27 16.099 1.148 8.587 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.387 1.537 6.129 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.757 1.838 7.736 1.00 0.00 H new ATOM 483 N GLU B 1 -20.318 0.129 6.145 1.00 0.00 N ATOM 484 CA GLU B 1 -20.566 1.383 5.451 1.00 0.00 C ATOM 485 C GLU B 1 -19.615 1.538 4.267 1.00 0.00 C ATOM 486 O GLU B 1 -18.401 1.378 4.402 1.00 0.00 O ATOM 487 CB GLU B 1 -20.425 2.566 6.417 1.00 0.00 C ATOM 488 CG GLU B 1 -20.548 3.930 5.753 1.00 0.00 C ATOM 489 CD GLU B 1 -21.850 4.106 5.003 1.00 0.00 C ATOM 490 OE1 GLU B 1 -22.911 4.194 5.652 1.00 0.00 O ATOM 491 OE2 GLU B 1 -21.811 4.146 3.757 1.00 0.00 O ATOM 0 H1 GLU B 1 -20.974 0.041 6.947 1.00 0.00 H new ATOM 0 H2 GLU B 1 -20.464 -0.665 5.490 1.00 0.00 H new ATOM 0 H3 GLU B 1 -19.339 0.114 6.495 1.00 0.00 H new ATOM 0 HA GLU B 1 -21.587 1.371 5.069 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -21.187 2.481 7.192 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -19.457 2.502 6.914 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -20.465 4.707 6.513 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -19.716 4.069 5.063 1.00 0.00 H new ATOM 498 N VAL B 2 -20.182 1.862 3.113 1.00 0.00 N ATOM 499 CA VAL B 2 -19.403 2.061 1.898 1.00 0.00 C ATOM 500 C VAL B 2 -18.488 3.274 2.053 1.00 0.00 C ATOM 501 O VAL B 2 -17.288 3.193 1.793 1.00 0.00 O ATOM 502 CB VAL B 2 -20.322 2.247 0.667 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.535 2.734 -0.539 1.00 0.00 C ATOM 504 CG2 VAL B 2 -21.031 0.945 0.335 1.00 0.00 C ATOM 0 H VAL B 2 -21.186 1.993 2.992 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.796 1.170 1.738 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.065 3.004 0.916 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.208 2.855 -1.388 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.068 3.691 -0.306 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -18.764 2.005 -0.789 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.674 1.092 -0.533 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.292 0.175 0.113 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.636 0.633 1.186 1.00 0.00 H new ATOM 514 N GLN B 3 -19.057 4.391 2.499 1.00 0.00 N ATOM 515 CA GLN B 3 -18.289 5.614 2.706 1.00 0.00 C ATOM 516 C GLN B 3 -17.160 5.364 3.702 1.00 0.00 C ATOM 517 O GLN B 3 -16.036 5.834 3.521 1.00 0.00 O ATOM 518 CB GLN B 3 -19.200 6.738 3.210 1.00 0.00 C ATOM 519 CG GLN B 3 -18.480 8.058 3.418 1.00 0.00 C ATOM 520 CD GLN B 3 -19.376 9.133 3.995 1.00 0.00 C ATOM 521 OE1 GLN B 3 -20.377 9.522 3.388 1.00 0.00 O ATOM 522 NE2 GLN B 3 -19.026 9.623 5.171 1.00 0.00 N ATOM 0 H GLN B 3 -20.048 4.474 2.724 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.856 5.919 1.753 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -20.011 6.885 2.496 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.656 6.430 4.151 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -17.632 7.902 4.085 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -18.077 8.401 2.465 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -18.190 9.274 5.641 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -19.591 10.350 5.609 1.00 0.00 H new ATOM 531 N ALA B 4 -17.474 4.603 4.742 1.00 0.00 N ATOM 532 CA ALA B 4 -16.510 4.259 5.778 1.00 0.00 C ATOM 533 C ALA B 4 -15.304 3.533 5.188 1.00 0.00 C ATOM 534 O ALA B 4 -14.164 3.763 5.595 1.00 0.00 O ATOM 535 CB ALA B 4 -17.180 3.394 6.831 1.00 0.00 C ATOM 0 H ALA B 4 -18.402 4.208 4.891 1.00 0.00 H new ATOM 0 HA ALA B 4 -16.154 5.180 6.239 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -16.457 3.138 7.605 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -18.010 3.941 7.277 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.554 2.481 6.368 1.00 0.00 H new ATOM 541 N LEU B 5 -15.561 2.655 4.230 1.00 0.00 N ATOM 542 CA LEU B 5 -14.495 1.897 3.595 1.00 0.00 C ATOM 543 C LEU B 5 -13.750 2.730 2.564 1.00 0.00 C ATOM 544 O LEU B 5 -12.543 2.582 2.415 1.00 0.00 O ATOM 545 CB LEU B 5 -15.041 0.625 2.957 1.00 0.00 C ATOM 546 CG LEU B 5 -15.528 -0.432 3.945 1.00 0.00 C ATOM 547 CD1 LEU B 5 -16.022 -1.655 3.201 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.416 -0.806 4.915 1.00 0.00 C ATOM 0 H LEU B 5 -16.496 2.451 3.877 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.785 1.620 4.374 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.866 0.892 2.297 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.263 0.186 2.332 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.357 -0.018 4.519 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.367 -2.402 3.916 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -16.846 -1.374 2.545 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.210 -2.071 2.605 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.780 -1.560 5.612 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.567 -1.205 4.359 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -14.103 0.079 5.469 1.00 0.00 H new ATOM 560 N LYS B 6 -14.458 3.607 1.860 1.00 0.00 N ATOM 561 CA LYS B 6 -13.822 4.456 0.857 1.00 0.00 C ATOM 562 C LYS B 6 -12.751 5.323 1.505 1.00 0.00 C ATOM 563 O LYS B 6 -11.637 5.439 0.987 1.00 0.00 O ATOM 564 CB LYS B 6 -14.860 5.324 0.148 1.00 0.00 C ATOM 565 CG LYS B 6 -15.873 4.518 -0.646 1.00 0.00 C ATOM 566 CD LYS B 6 -16.903 5.409 -1.322 1.00 0.00 C ATOM 567 CE LYS B 6 -16.278 6.281 -2.401 1.00 0.00 C ATOM 568 NZ LYS B 6 -17.303 7.057 -3.149 1.00 0.00 N ATOM 0 H LYS B 6 -15.463 3.749 1.963 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.349 3.817 0.112 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.385 5.928 0.888 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.349 6.015 -0.523 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.355 3.926 -1.400 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.379 3.817 0.017 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.685 4.790 -1.763 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.381 6.043 -0.575 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -15.564 6.967 -1.945 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -15.719 5.654 -3.096 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -16.837 7.638 -3.875 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -17.970 6.402 -3.605 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -17.820 7.674 -2.491 1.00 0.00 H new ATOM 582 N LYS B 7 -13.077 5.903 2.658 1.00 0.00 N ATOM 583 CA LYS B 7 -12.120 6.726 3.384 1.00 0.00 C ATOM 584 C LYS B 7 -10.984 5.850 3.904 1.00 0.00 C ATOM 585 O LYS B 7 -9.831 6.278 3.953 1.00 0.00 O ATOM 586 CB LYS B 7 -12.792 7.485 4.535 1.00 0.00 C ATOM 587 CG LYS B 7 -13.447 8.796 4.116 1.00 0.00 C ATOM 588 CD LYS B 7 -14.660 8.577 3.224 1.00 0.00 C ATOM 589 CE LYS B 7 -15.298 9.894 2.819 1.00 0.00 C ATOM 590 NZ LYS B 7 -14.442 10.670 1.882 1.00 0.00 N ATOM 0 H LYS B 7 -13.990 5.818 3.105 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.715 7.471 2.699 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -13.547 6.842 4.988 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -12.047 7.692 5.303 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -13.748 9.349 5.005 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -12.718 9.412 3.589 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -14.362 8.026 2.332 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.392 7.963 3.748 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -16.263 9.699 2.350 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -15.492 10.491 3.710 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -14.959 11.510 1.554 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -13.573 10.967 2.371 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -14.194 10.076 1.065 1.00 0.00 H new ATOM 604 N ARG B 8 -11.316 4.607 4.250 1.00 0.00 N ATOM 605 CA ARG B 8 -10.328 3.646 4.720 1.00 0.00 C ATOM 606 C ARG B 8 -9.337 3.359 3.593 1.00 0.00 C ATOM 607 O ARG B 8 -8.126 3.353 3.801 1.00 0.00 O ATOM 608 CB ARG B 8 -11.015 2.351 5.159 1.00 0.00 C ATOM 609 CG ARG B 8 -10.063 1.295 5.702 1.00 0.00 C ATOM 610 CD ARG B 8 -9.560 1.640 7.096 1.00 0.00 C ATOM 611 NE ARG B 8 -8.698 0.589 7.643 1.00 0.00 N ATOM 612 CZ ARG B 8 -8.156 0.618 8.862 1.00 0.00 C ATOM 613 NH1 ARG B 8 -8.412 1.622 9.695 1.00 0.00 N ATOM 614 NH2 ARG B 8 -7.384 -0.387 9.252 1.00 0.00 N ATOM 0 H ARG B 8 -12.268 4.244 4.212 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.797 4.061 5.577 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.754 2.586 5.925 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.557 1.934 4.310 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.569 0.330 5.728 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -9.214 1.191 5.026 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -9.009 2.580 7.060 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -10.410 1.794 7.761 1.00 0.00 H new ATOM 0 HE ARG B 8 -8.499 -0.219 7.053 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -9.029 2.381 9.405 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -7.992 1.633 10.624 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -7.210 -1.171 8.623 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -6.964 -0.376 10.181 1.00 0.00 H new ATOM 628 N VAL B 9 -9.874 3.139 2.393 1.00 0.00 N ATOM 629 CA VAL B 9 -9.064 2.868 1.214 1.00 0.00 C ATOM 630 C VAL B 9 -8.107 4.026 0.944 1.00 0.00 C ATOM 631 O VAL B 9 -6.915 3.817 0.719 1.00 0.00 O ATOM 632 CB VAL B 9 -9.954 2.636 -0.031 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.111 2.519 -1.292 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.816 1.395 0.149 1.00 0.00 C ATOM 0 H VAL B 9 -10.878 3.144 2.215 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.489 1.962 1.409 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.609 3.500 -0.140 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -9.762 2.356 -2.151 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.543 3.438 -1.436 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.424 1.679 -1.193 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.434 1.250 -0.737 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.175 0.525 0.291 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.457 1.521 1.022 1.00 0.00 H new ATOM 644 N GLN B 10 -8.636 5.246 0.975 1.00 0.00 N ATOM 645 CA GLN B 10 -7.831 6.439 0.736 1.00 0.00 C ATOM 646 C GLN B 10 -6.748 6.592 1.797 1.00 0.00 C ATOM 647 O GLN B 10 -5.604 6.921 1.479 1.00 0.00 O ATOM 648 CB GLN B 10 -8.720 7.684 0.703 1.00 0.00 C ATOM 649 CG GLN B 10 -9.769 7.658 -0.401 1.00 0.00 C ATOM 650 CD GLN B 10 -9.165 7.544 -1.789 1.00 0.00 C ATOM 651 OE1 GLN B 10 -8.508 6.554 -2.116 1.00 0.00 O ATOM 652 NE2 GLN B 10 -9.383 8.553 -2.616 1.00 0.00 N ATOM 0 H GLN B 10 -9.621 5.434 1.164 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.344 6.328 -0.233 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.221 7.788 1.666 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.091 8.565 0.574 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.444 6.818 -0.234 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.370 8.566 -0.345 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -9.932 9.355 -2.308 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -9.002 8.529 -3.562 1.00 0.00 H new ATOM 661 N ALA B 11 -7.108 6.341 3.053 1.00 0.00 N ATOM 662 CA ALA B 11 -6.162 6.442 4.154 1.00 0.00 C ATOM 663 C ALA B 11 -5.038 5.432 3.977 1.00 0.00 C ATOM 664 O ALA B 11 -3.866 5.743 4.195 1.00 0.00 O ATOM 665 CB ALA B 11 -6.868 6.226 5.485 1.00 0.00 C ATOM 0 H ALA B 11 -8.050 6.066 3.331 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.733 7.444 4.152 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -6.145 6.305 6.297 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.642 6.983 5.613 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -7.323 5.236 5.499 1.00 0.00 H new ATOM 671 N LEU B 12 -5.409 4.230 3.561 1.00 0.00 N ATOM 672 CA LEU B 12 -4.446 3.171 3.333 1.00 0.00 C ATOM 673 C LEU B 12 -3.564 3.499 2.150 1.00 0.00 C ATOM 674 O LEU B 12 -2.352 3.471 2.266 1.00 0.00 O ATOM 675 CB LEU B 12 -5.150 1.843 3.092 1.00 0.00 C ATOM 676 CG LEU B 12 -5.719 1.181 4.341 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.710 0.094 3.960 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.595 0.603 5.183 1.00 0.00 C ATOM 0 H LEU B 12 -6.376 3.966 3.375 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.827 3.085 4.226 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.961 2.002 2.382 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.446 1.155 2.623 1.00 0.00 H new ATOM 0 HG LEU B 12 -6.244 1.934 4.928 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -7.107 -0.369 4.863 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.527 0.532 3.387 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.207 -0.661 3.356 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -5.012 0.132 6.073 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -4.050 -0.140 4.601 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.915 1.402 5.480 1.00 0.00 H new ATOM 690 N LYS B 13 -4.180 3.817 1.017 1.00 0.00 N ATOM 691 CA LYS B 13 -3.435 4.157 -0.194 1.00 0.00 C ATOM 692 C LYS B 13 -2.441 5.277 0.080 1.00 0.00 C ATOM 693 O LYS B 13 -1.321 5.252 -0.421 1.00 0.00 O ATOM 694 CB LYS B 13 -4.384 4.549 -1.324 1.00 0.00 C ATOM 695 CG LYS B 13 -4.709 3.407 -2.286 1.00 0.00 C ATOM 696 CD LYS B 13 -5.194 2.159 -1.560 1.00 0.00 C ATOM 697 CE LYS B 13 -5.548 1.041 -2.532 1.00 0.00 C ATOM 698 NZ LYS B 13 -4.396 0.656 -3.392 1.00 0.00 N ATOM 0 H LYS B 13 -5.194 3.847 0.910 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.879 3.273 -0.506 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.313 4.922 -0.892 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.942 5.371 -1.888 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.474 3.735 -2.990 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -3.821 3.163 -2.870 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.420 1.813 -0.875 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.067 2.406 -0.956 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -5.888 0.170 -1.972 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -6.379 1.359 -3.162 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -4.621 -0.222 -3.902 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -4.205 1.415 -4.077 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -3.555 0.506 -2.799 1.00 0.00 H new ATOM 712 N ALA B 14 -2.841 6.241 0.900 1.00 0.00 N ATOM 713 CA ALA B 14 -1.959 7.343 1.261 1.00 0.00 C ATOM 714 C ALA B 14 -0.732 6.801 1.996 1.00 0.00 C ATOM 715 O ALA B 14 0.406 7.147 1.677 1.00 0.00 O ATOM 716 CB ALA B 14 -2.694 8.360 2.122 1.00 0.00 C ATOM 0 H ALA B 14 -3.767 6.282 1.326 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.633 7.847 0.351 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.017 9.175 2.380 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.545 8.757 1.569 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -3.046 7.878 3.034 1.00 0.00 H new ATOM 722 N ARG B 15 -0.982 5.917 2.958 1.00 0.00 N ATOM 723 CA ARG B 15 0.089 5.285 3.723 1.00 0.00 C ATOM 724 C ARG B 15 0.918 4.385 2.822 1.00 0.00 C ATOM 725 O ARG B 15 2.145 4.371 2.890 1.00 0.00 O ATOM 726 CB ARG B 15 -0.488 4.445 4.863 1.00 0.00 C ATOM 727 CG ARG B 15 -1.043 5.256 6.017 1.00 0.00 C ATOM 728 CD ARG B 15 0.070 5.890 6.830 1.00 0.00 C ATOM 729 NE ARG B 15 -0.418 6.460 8.083 1.00 0.00 N ATOM 730 CZ ARG B 15 0.362 7.067 8.972 1.00 0.00 C ATOM 731 NH1 ARG B 15 1.656 7.219 8.727 1.00 0.00 N ATOM 732 NH2 ARG B 15 -0.157 7.544 10.095 1.00 0.00 N ATOM 0 H ARG B 15 -1.920 5.621 3.227 1.00 0.00 H new ATOM 0 HA ARG B 15 0.718 6.074 4.136 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -1.280 3.811 4.466 1.00 0.00 H new ATOM 0 HB3 ARG B 15 0.291 3.783 5.241 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -1.704 6.033 5.633 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -1.645 4.614 6.659 1.00 0.00 H new ATOM 0 HD2 ARG B 15 0.832 5.141 7.046 1.00 0.00 H new ATOM 0 HD3 ARG B 15 0.549 6.671 6.240 1.00 0.00 H new ATOM 0 HE ARG B 15 -1.415 6.388 8.288 1.00 0.00 H new ATOM 0 HH11 ARG B 15 2.054 6.870 7.855 1.00 0.00 H new ATOM 0 HH12 ARG B 15 2.253 7.685 9.410 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -1.156 7.445 10.277 1.00 0.00 H new ATOM 0 HH22 ARG B 15 0.442 8.010 10.776 1.00 0.00 H new ATOM 746 N ASN B 16 0.220 3.638 1.982 1.00 0.00 N ATOM 747 CA ASN B 16 0.831 2.715 1.048 1.00 0.00 C ATOM 748 C ASN B 16 1.738 3.457 0.086 1.00 0.00 C ATOM 749 O ASN B 16 2.843 3.014 -0.199 1.00 0.00 O ATOM 750 CB ASN B 16 -0.260 1.960 0.282 1.00 0.00 C ATOM 751 CG ASN B 16 -0.845 0.805 1.076 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.293 0.974 2.208 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.866 -0.377 0.486 1.00 0.00 N ATOM 0 H ASN B 16 -0.799 3.658 1.931 1.00 0.00 H new ATOM 0 HA ASN B 16 1.437 1.998 1.602 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.058 2.654 0.017 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.155 1.580 -0.652 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.262 -1.182 0.971 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.486 -0.484 -0.455 1.00 0.00 H new ATOM 760 N TYR B 17 1.271 4.597 -0.400 1.00 0.00 N ATOM 761 CA TYR B 17 2.042 5.416 -1.321 1.00 0.00 C ATOM 762 C TYR B 17 3.308 5.907 -0.629 1.00 0.00 C ATOM 763 O TYR B 17 4.406 5.834 -1.188 1.00 0.00 O ATOM 764 CB TYR B 17 1.194 6.604 -1.792 1.00 0.00 C ATOM 765 CG TYR B 17 1.631 7.216 -3.109 1.00 0.00 C ATOM 766 CD1 TYR B 17 2.687 6.688 -3.842 1.00 0.00 C ATOM 767 CD2 TYR B 17 0.961 8.318 -3.629 1.00 0.00 C ATOM 768 CE1 TYR B 17 3.065 7.244 -5.050 1.00 0.00 C ATOM 769 CE2 TYR B 17 1.330 8.876 -4.838 1.00 0.00 C ATOM 770 CZ TYR B 17 2.382 8.335 -5.546 1.00 0.00 C ATOM 771 OH TYR B 17 2.745 8.880 -6.759 1.00 0.00 O ATOM 0 H TYR B 17 0.353 4.978 -0.169 1.00 0.00 H new ATOM 0 HA TYR B 17 2.323 4.822 -2.190 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.158 6.278 -1.885 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.218 7.376 -1.023 1.00 0.00 H new ATOM 0 HD1 TYR B 17 3.221 5.830 -3.462 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.137 8.746 -3.078 1.00 0.00 H new ATOM 0 HE1 TYR B 17 3.892 6.825 -5.604 1.00 0.00 H new ATOM 0 HE2 TYR B 17 0.797 9.731 -5.226 1.00 0.00 H new ATOM 0 HH TYR B 17 2.163 9.641 -6.963 1.00 0.00 H new ATOM 781 N ALA B 18 3.145 6.385 0.599 1.00 0.00 N ATOM 782 CA ALA B 18 4.261 6.878 1.394 1.00 0.00 C ATOM 783 C ALA B 18 5.245 5.756 1.714 1.00 0.00 C ATOM 784 O ALA B 18 6.453 5.977 1.782 1.00 0.00 O ATOM 785 CB ALA B 18 3.746 7.518 2.672 1.00 0.00 C ATOM 0 H ALA B 18 2.241 6.441 1.068 1.00 0.00 H new ATOM 0 HA ALA B 18 4.792 7.631 0.812 1.00 0.00 H new ATOM 0 HB1 ALA B 18 4.587 7.884 3.260 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.088 8.351 2.423 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.192 6.779 3.251 1.00 0.00 H new ATOM 791 N ALA B 19 4.723 4.554 1.915 1.00 0.00 N ATOM 792 CA ALA B 19 5.558 3.402 2.230 1.00 0.00 C ATOM 793 C ALA B 19 6.229 2.857 0.973 1.00 0.00 C ATOM 794 O ALA B 19 7.383 2.439 1.010 1.00 0.00 O ATOM 795 CB ALA B 19 4.738 2.322 2.920 1.00 0.00 C ATOM 0 H ALA B 19 3.725 4.351 1.866 1.00 0.00 H new ATOM 0 HA ALA B 19 6.342 3.725 2.915 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.378 1.469 3.148 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.319 2.719 3.845 1.00 0.00 H new ATOM 0 HB3 ALA B 19 3.929 2.003 2.262 1.00 0.00 H new ATOM 801 N LYS B 20 5.506 2.876 -0.142 1.00 0.00 N ATOM 802 CA LYS B 20 6.041 2.397 -1.414 1.00 0.00 C ATOM 803 C LYS B 20 7.258 3.209 -1.820 1.00 0.00 C ATOM 804 O LYS B 20 8.292 2.653 -2.193 1.00 0.00 O ATOM 805 CB LYS B 20 4.983 2.473 -2.513 1.00 0.00 C ATOM 806 CG LYS B 20 3.981 1.336 -2.473 1.00 0.00 C ATOM 807 CD LYS B 20 2.777 1.631 -3.344 1.00 0.00 C ATOM 808 CE LYS B 20 1.803 0.464 -3.356 1.00 0.00 C ATOM 809 NZ LYS B 20 2.295 -0.680 -4.173 1.00 0.00 N ATOM 0 H LYS B 20 4.546 3.218 -0.192 1.00 0.00 H new ATOM 0 HA LYS B 20 6.335 1.356 -1.281 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.449 3.419 -2.427 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.479 2.474 -3.484 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.459 0.416 -2.809 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.657 1.170 -1.446 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.272 2.525 -2.979 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.105 1.844 -4.361 1.00 0.00 H new ATOM 0 HE2 LYS B 20 1.630 0.128 -2.333 1.00 0.00 H new ATOM 0 HE3 LYS B 20 0.843 0.800 -3.748 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 1.581 -1.436 -4.177 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 2.468 -0.362 -5.148 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 3.180 -1.042 -3.765 1.00 0.00 H new ATOM 823 N GLN B 21 7.139 4.529 -1.733 1.00 0.00 N ATOM 824 CA GLN B 21 8.245 5.407 -2.082 1.00 0.00 C ATOM 825 C GLN B 21 9.395 5.208 -1.098 1.00 0.00 C ATOM 826 O GLN B 21 10.559 5.389 -1.449 1.00 0.00 O ATOM 827 CB GLN B 21 7.789 6.865 -2.129 1.00 0.00 C ATOM 828 CG GLN B 21 7.372 7.434 -0.787 1.00 0.00 C ATOM 829 CD GLN B 21 6.380 8.568 -0.928 1.00 0.00 C ATOM 830 OE1 GLN B 21 6.262 9.423 -0.048 1.00 0.00 O ATOM 831 NE2 GLN B 21 5.619 8.552 -2.013 1.00 0.00 N ATOM 0 H GLN B 21 6.294 5.010 -1.426 1.00 0.00 H new ATOM 0 HA GLN B 21 8.602 5.150 -3.079 1.00 0.00 H new ATOM 0 HB2 GLN B 21 8.599 7.473 -2.532 1.00 0.00 H new ATOM 0 HB3 GLN B 21 6.952 6.949 -2.822 1.00 0.00 H new ATOM 0 HG2 GLN B 21 6.932 6.643 -0.180 1.00 0.00 H new ATOM 0 HG3 GLN B 21 8.255 7.790 -0.256 1.00 0.00 H new ATOM 0 HE21 GLN B 21 5.750 7.826 -2.717 1.00 0.00 H new ATOM 0 HE22 GLN B 21 4.902 9.266 -2.144 1.00 0.00 H new ATOM 840 N LYS B 22 9.063 4.778 0.118 1.00 0.00 N ATOM 841 CA LYS B 22 10.067 4.491 1.131 1.00 0.00 C ATOM 842 C LYS B 22 10.869 3.278 0.698 1.00 0.00 C ATOM 843 O LYS B 22 12.097 3.296 0.708 1.00 0.00 O ATOM 844 CB LYS B 22 9.414 4.223 2.493 1.00 0.00 C ATOM 845 CG LYS B 22 9.227 5.463 3.352 1.00 0.00 C ATOM 846 CD LYS B 22 10.555 5.954 3.904 1.00 0.00 C ATOM 847 CE LYS B 22 11.171 4.952 4.872 1.00 0.00 C ATOM 848 NZ LYS B 22 10.368 4.793 6.116 1.00 0.00 N ATOM 0 H LYS B 22 8.102 4.621 0.423 1.00 0.00 H new ATOM 0 HA LYS B 22 10.721 5.357 1.236 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.442 3.757 2.331 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.024 3.505 3.040 1.00 0.00 H new ATOM 0 HG2 LYS B 22 8.762 6.252 2.761 1.00 0.00 H new ATOM 0 HG3 LYS B 22 8.548 5.240 4.175 1.00 0.00 H new ATOM 0 HD2 LYS B 22 11.246 6.136 3.081 1.00 0.00 H new ATOM 0 HD3 LYS B 22 10.407 6.907 4.412 1.00 0.00 H new ATOM 0 HE2 LYS B 22 11.265 3.985 4.378 1.00 0.00 H new ATOM 0 HE3 LYS B 22 12.179 5.276 5.133 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 10.901 4.222 6.803 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 10.170 5.729 6.523 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 9.471 4.316 5.892 1.00 0.00 H new ATOM 862 N VAL B 23 10.155 2.234 0.290 1.00 0.00 N ATOM 863 CA VAL B 23 10.783 1.007 -0.178 1.00 0.00 C ATOM 864 C VAL B 23 11.706 1.305 -1.358 1.00 0.00 C ATOM 865 O VAL B 23 12.858 0.878 -1.383 1.00 0.00 O ATOM 866 CB VAL B 23 9.729 -0.038 -0.612 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.400 -1.314 -1.098 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.757 -0.342 0.523 1.00 0.00 C ATOM 0 H VAL B 23 9.135 2.215 0.275 1.00 0.00 H new ATOM 0 HA VAL B 23 11.359 0.597 0.651 1.00 0.00 H new ATOM 0 HB VAL B 23 9.160 0.387 -1.439 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.639 -2.034 -1.398 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.040 -1.087 -1.950 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.003 -1.737 -0.294 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.027 -1.080 0.189 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.307 -0.736 1.377 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.241 0.573 0.815 1.00 0.00 H new ATOM 878 N GLN B 24 11.190 2.050 -2.326 1.00 0.00 N ATOM 879 CA GLN B 24 11.960 2.412 -3.512 1.00 0.00 C ATOM 880 C GLN B 24 13.156 3.286 -3.156 1.00 0.00 C ATOM 881 O GLN B 24 14.225 3.150 -3.747 1.00 0.00 O ATOM 882 CB GLN B 24 11.070 3.135 -4.524 1.00 0.00 C ATOM 883 CG GLN B 24 9.897 2.303 -5.012 1.00 0.00 C ATOM 884 CD GLN B 24 9.006 3.066 -5.969 1.00 0.00 C ATOM 885 OE1 GLN B 24 8.414 4.085 -5.607 1.00 0.00 O ATOM 886 NE2 GLN B 24 8.918 2.591 -7.201 1.00 0.00 N ATOM 0 H GLN B 24 10.239 2.417 -2.315 1.00 0.00 H new ATOM 0 HA GLN B 24 12.335 1.490 -3.956 1.00 0.00 H new ATOM 0 HB2 GLN B 24 10.690 4.051 -4.071 1.00 0.00 H new ATOM 0 HB3 GLN B 24 11.676 3.430 -5.381 1.00 0.00 H new ATOM 0 HG2 GLN B 24 10.272 1.406 -5.506 1.00 0.00 H new ATOM 0 HG3 GLN B 24 9.308 1.973 -4.156 1.00 0.00 H new ATOM 0 HE21 GLN B 24 9.425 1.744 -7.458 1.00 0.00 H new ATOM 0 HE22 GLN B 24 8.343 3.072 -7.893 1.00 0.00 H new ATOM 895 N ALA B 25 12.977 4.177 -2.190 1.00 0.00 N ATOM 896 CA ALA B 25 14.055 5.064 -1.766 1.00 0.00 C ATOM 897 C ALA B 25 15.147 4.272 -1.071 1.00 0.00 C ATOM 898 O ALA B 25 16.330 4.416 -1.377 1.00 0.00 O ATOM 899 CB ALA B 25 13.529 6.161 -0.851 1.00 0.00 C ATOM 0 H ALA B 25 12.100 4.306 -1.686 1.00 0.00 H new ATOM 0 HA ALA B 25 14.476 5.537 -2.653 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.352 6.809 -0.549 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.780 6.749 -1.381 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.078 5.712 0.034 1.00 0.00 H new ATOM 905 N LEU B 26 14.737 3.423 -0.143 1.00 0.00 N ATOM 906 CA LEU B 26 15.666 2.588 0.600 1.00 0.00 C ATOM 907 C LEU B 26 16.395 1.631 -0.337 1.00 0.00 C ATOM 908 O LEU B 26 17.604 1.437 -0.225 1.00 0.00 O ATOM 909 CB LEU B 26 14.916 1.793 1.667 1.00 0.00 C ATOM 910 CG LEU B 26 14.208 2.629 2.727 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.401 1.734 3.650 1.00 0.00 C ATOM 912 CD2 LEU B 26 15.220 3.438 3.515 1.00 0.00 C ATOM 0 H LEU B 26 13.759 3.294 0.115 1.00 0.00 H new ATOM 0 HA LEU B 26 16.400 3.234 1.081 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.177 1.161 1.173 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.622 1.128 2.164 1.00 0.00 H new ATOM 0 HG LEU B 26 13.523 3.319 2.234 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.901 2.344 4.402 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.656 1.190 3.069 1.00 0.00 H new ATOM 0 HD13 LEU B 26 14.066 1.025 4.142 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.703 4.031 4.269 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.924 2.764 4.003 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.761 4.101 2.840 1.00 0.00 H new ATOM 924 N ARG B 27 15.650 1.032 -1.261 1.00 0.00 N ATOM 925 CA ARG B 27 16.211 0.091 -2.212 1.00 0.00 C ATOM 926 C ARG B 27 17.127 0.796 -3.205 1.00 0.00 C ATOM 927 O ARG B 27 17.968 0.175 -3.844 1.00 0.00 O ATOM 928 CB ARG B 27 15.080 -0.603 -2.951 1.00 0.00 C ATOM 929 CG ARG B 27 15.304 -2.081 -3.173 1.00 0.00 C ATOM 930 CD ARG B 27 13.995 -2.764 -3.510 1.00 0.00 C ATOM 931 NE ARG B 27 14.196 -4.125 -3.999 1.00 0.00 N ATOM 932 CZ ARG B 27 14.571 -5.151 -3.231 1.00 0.00 C ATOM 933 NH1 ARG B 27 14.707 -4.990 -1.916 1.00 0.00 N ATOM 934 NH2 ARG B 27 14.785 -6.342 -3.778 1.00 0.00 N ATOM 0 H ARG B 27 14.647 1.187 -1.368 1.00 0.00 H new ATOM 0 HA ARG B 27 16.806 -0.644 -1.670 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.156 -0.467 -2.389 1.00 0.00 H new ATOM 0 HB3 ARG B 27 14.940 -0.118 -3.917 1.00 0.00 H new ATOM 0 HG2 ARG B 27 16.019 -2.230 -3.982 1.00 0.00 H new ATOM 0 HG3 ARG B 27 15.737 -2.529 -2.278 1.00 0.00 H new ATOM 0 HD2 ARG B 27 13.360 -2.787 -2.624 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.467 -2.182 -4.265 1.00 0.00 H new ATOM 0 HE ARG B 27 14.040 -4.304 -4.991 1.00 0.00 H new ATOM 0 HH11 ARG B 27 14.524 -4.080 -1.492 1.00 0.00 H new ATOM 0 HH12 ARG B 27 14.994 -5.776 -1.333 1.00 0.00 H new ATOM 0 HH21 ARG B 27 14.663 -6.471 -4.782 1.00 0.00 H new ATOM 0 HH22 ARG B 27 15.072 -7.127 -3.194 1.00 0.00 H new ATOM 948 N HIS B 28 16.959 2.101 -3.319 1.00 0.00 N ATOM 949 CA HIS B 28 17.779 2.897 -4.218 1.00 0.00 C ATOM 950 C HIS B 28 19.062 3.301 -3.501 1.00 0.00 C ATOM 951 O HIS B 28 20.161 3.189 -4.046 1.00 0.00 O ATOM 952 CB HIS B 28 17.015 4.141 -4.674 1.00 0.00 C ATOM 953 CG HIS B 28 17.735 4.949 -5.708 1.00 0.00 C ATOM 954 ND1 HIS B 28 18.036 4.489 -6.970 1.00 0.00 N ATOM 955 CD2 HIS B 28 18.224 6.211 -5.641 1.00 0.00 C ATOM 956 CE1 HIS B 28 18.690 5.464 -7.616 1.00 0.00 C ATOM 957 NE2 HIS B 28 18.828 6.532 -6.853 1.00 0.00 N ATOM 0 H HIS B 28 16.261 2.634 -2.800 1.00 0.00 H new ATOM 0 HA HIS B 28 18.026 2.305 -5.099 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.048 3.835 -5.074 1.00 0.00 H new ATOM 0 HB3 HIS B 28 16.817 4.772 -3.807 1.00 0.00 H new ATOM 0 HD2 HIS B 28 18.156 6.864 -4.783 1.00 0.00 H new ATOM 0 HE1 HIS B 28 19.056 5.386 -8.629 1.00 0.00 H new ATOM 0 HE2 HIS B 28 19.283 7.411 -7.100 1.00 0.00 H new ATOM 965 N LYS B 29 18.900 3.772 -2.272 1.00 0.00 N ATOM 966 CA LYS B 29 20.016 4.208 -1.446 1.00 0.00 C ATOM 967 C LYS B 29 20.893 3.030 -1.032 1.00 0.00 C ATOM 968 O LYS B 29 22.121 3.085 -1.130 1.00 0.00 O ATOM 969 CB LYS B 29 19.479 4.914 -0.200 1.00 0.00 C ATOM 970 CG LYS B 29 20.556 5.527 0.678 1.00 0.00 C ATOM 971 CD LYS B 29 19.966 6.130 1.943 1.00 0.00 C ATOM 972 CE LYS B 29 20.999 6.924 2.722 1.00 0.00 C ATOM 973 NZ LYS B 29 21.449 8.127 1.972 1.00 0.00 N ATOM 0 H LYS B 29 17.990 3.862 -1.820 1.00 0.00 H new ATOM 0 HA LYS B 29 20.628 4.895 -2.030 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.788 5.698 -0.509 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.907 4.199 0.391 1.00 0.00 H new ATOM 0 HG2 LYS B 29 21.288 4.764 0.944 1.00 0.00 H new ATOM 0 HG3 LYS B 29 21.087 6.298 0.120 1.00 0.00 H new ATOM 0 HD2 LYS B 29 19.130 6.779 1.681 1.00 0.00 H new ATOM 0 HD3 LYS B 29 19.567 5.335 2.573 1.00 0.00 H new ATOM 0 HE2 LYS B 29 20.577 7.229 3.680 1.00 0.00 H new ATOM 0 HE3 LYS B 29 21.858 6.289 2.940 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 21.903 8.795 2.627 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 22.130 7.844 1.239 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 20.629 8.584 1.525 1.00 0.00 H new