USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=10 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: B 21 GLN :FLIP amide:sc=-0.00437 F(o=-2.2,f=-1.7) USER MOD Set 1.2: B 24 GLN :FLIP amide:sc= -1.67! C(o=-2.2!,f=-1.7!) USER MOD Set 2.1: A 16 ASN : amide:sc= -0.642 K(o=-0.13,f=-1.3) USER MOD Set 2.2: B 16 ASN : amide:sc= 0.509 K(o=-0.13,f=-4.7!) USER MOD Set 3.1: B 3 GLN : amide:sc= -0.49 K(o=-0.12,f=-6.2!) USER MOD Set 3.2: B 6 LYS NZ :NH3+ 178:sc= 0.373 (180deg=0) USER MOD Set 4.1: A 17 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 21 GLN : amide:sc= 0 X(o=0,f=-0.0027) USER MOD Single : A 1 GLU N :NH3+ -174:sc= -1.21 (180deg=-1.26) USER MOD Single : A 4 GLN : amide:sc= -0.993 K(o=-0.99,f=-3.3!) USER MOD Single : A 7 LYS NZ :NH3+ 137:sc= -0.0567 (180deg=-0.461) USER MOD Single : A 11 GLN : amide:sc= -0.0605 X(o=-0.061,f=-0.11) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 GLU N :NH3+ -114:sc= -1.4 (180deg=-1.78!) USER MOD Single : B 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 GLN : amide:sc= -0.741 K(o=-0.74,f=-2.7!) USER MOD Single : B 13 LYS NZ :NH3+ 176:sc= 1.01 (180deg=0.948) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 LYS NZ :NH3+ 164:sc= -0.0355 (180deg=-0.265) USER MOD Single : B 28 HIS : no HD1:sc= -0.258 X(o=-0.26,f=0.0091) USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -21.729 -1.156 -2.973 1.00 0.00 N ATOM 8 CA GLU A 1 -20.990 -2.410 -2.973 1.00 0.00 C ATOM 9 C GLU A 1 -19.844 -2.401 -1.989 1.00 0.00 C ATOM 10 O GLU A 1 -18.752 -1.908 -2.284 1.00 0.00 O ATOM 11 CB GLU A 1 -20.455 -2.750 -4.352 1.00 0.00 C ATOM 12 CG GLU A 1 -21.551 -2.932 -5.368 1.00 0.00 C ATOM 13 CD GLU A 1 -22.047 -1.627 -5.953 1.00 0.00 C ATOM 14 OE1 GLU A 1 -21.268 -0.947 -6.658 1.00 0.00 O ATOM 15 OE2 GLU A 1 -23.213 -1.262 -5.705 1.00 0.00 O ATOM 0 H1 GLU A 1 -22.564 -1.245 -3.587 1.00 0.00 H new ATOM 0 H2 GLU A 1 -22.034 -0.933 -2.004 1.00 0.00 H new ATOM 0 H3 GLU A 1 -21.118 -0.393 -3.328 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.706 -3.173 -2.668 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -19.785 -1.957 -4.684 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.863 -3.664 -4.293 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -21.187 -3.569 -6.174 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -22.386 -3.454 -4.902 1.00 0.00 H new ATOM 22 N VAL A 2 -20.079 -2.999 -0.846 1.00 0.00 N ATOM 23 CA VAL A 2 -19.051 -3.112 0.162 1.00 0.00 C ATOM 24 C VAL A 2 -18.080 -4.194 -0.283 1.00 0.00 C ATOM 25 O VAL A 2 -16.876 -4.088 -0.090 1.00 0.00 O ATOM 26 CB VAL A 2 -19.642 -3.471 1.541 1.00 0.00 C ATOM 27 CG1 VAL A 2 -18.561 -3.495 2.609 1.00 0.00 C ATOM 28 CG2 VAL A 2 -20.753 -2.503 1.921 1.00 0.00 C ATOM 0 H VAL A 2 -20.974 -3.416 -0.590 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.545 -2.152 0.269 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.069 -4.471 1.472 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -19.005 -3.751 3.571 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -17.808 -4.239 2.348 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.093 -2.513 2.675 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.155 -2.775 2.897 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.354 -1.490 1.963 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.547 -2.550 1.176 1.00 0.00 H new ATOM 38 N ALA A 3 -18.636 -5.224 -0.910 1.00 0.00 N ATOM 39 CA ALA A 3 -17.862 -6.346 -1.422 1.00 0.00 C ATOM 40 C ALA A 3 -16.832 -5.897 -2.451 1.00 0.00 C ATOM 41 O ALA A 3 -15.667 -6.291 -2.378 1.00 0.00 O ATOM 42 CB ALA A 3 -18.791 -7.374 -2.036 1.00 0.00 C ATOM 0 H ALA A 3 -19.639 -5.304 -1.078 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.324 -6.790 -0.585 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -18.206 -8.211 -2.417 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.488 -7.733 -1.279 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.348 -6.918 -2.854 1.00 0.00 H new ATOM 48 N GLN A 4 -17.256 -5.085 -3.418 1.00 0.00 N ATOM 49 CA GLN A 4 -16.341 -4.604 -4.455 1.00 0.00 C ATOM 50 C GLN A 4 -15.194 -3.821 -3.837 1.00 0.00 C ATOM 51 O GLN A 4 -14.029 -4.016 -4.181 1.00 0.00 O ATOM 52 CB GLN A 4 -17.071 -3.716 -5.452 1.00 0.00 C ATOM 53 CG GLN A 4 -18.155 -4.439 -6.236 1.00 0.00 C ATOM 54 CD GLN A 4 -17.601 -5.527 -7.134 1.00 0.00 C ATOM 55 OE1 GLN A 4 -16.992 -6.493 -6.668 1.00 0.00 O ATOM 56 NE2 GLN A 4 -17.807 -5.376 -8.432 1.00 0.00 N ATOM 0 H GLN A 4 -18.215 -4.749 -3.506 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.945 -5.476 -4.975 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -17.519 -2.878 -4.918 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -16.347 -3.298 -6.151 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.870 -4.877 -5.540 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -18.702 -3.717 -6.842 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -18.316 -4.562 -8.776 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -17.457 -6.074 -9.088 1.00 0.00 H new ATOM 65 N LEU A 5 -15.539 -2.937 -2.917 1.00 0.00 N ATOM 66 CA LEU A 5 -14.558 -2.117 -2.237 1.00 0.00 C ATOM 67 C LEU A 5 -13.668 -2.961 -1.333 1.00 0.00 C ATOM 68 O LEU A 5 -12.486 -2.674 -1.187 1.00 0.00 O ATOM 69 CB LEU A 5 -15.261 -1.023 -1.454 1.00 0.00 C ATOM 70 CG LEU A 5 -15.785 0.126 -2.310 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.729 0.989 -1.508 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.628 0.954 -2.847 1.00 0.00 C ATOM 0 H LEU A 5 -16.501 -2.770 -2.623 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.911 -1.652 -2.981 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.095 -1.463 -0.907 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.570 -0.622 -0.713 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.333 -0.289 -3.156 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.095 1.805 -2.132 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.571 0.387 -1.167 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.203 1.399 -0.646 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.017 1.770 -3.456 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.056 1.363 -2.014 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.981 0.323 -3.456 1.00 0.00 H new ATOM 84 N GLU A 6 -14.230 -4.019 -0.757 1.00 0.00 N ATOM 85 CA GLU A 6 -13.459 -4.916 0.095 1.00 0.00 C ATOM 86 C GLU A 6 -12.324 -5.523 -0.714 1.00 0.00 C ATOM 87 O GLU A 6 -11.198 -5.636 -0.235 1.00 0.00 O ATOM 88 CB GLU A 6 -14.337 -6.035 0.663 1.00 0.00 C ATOM 89 CG GLU A 6 -15.124 -5.648 1.903 1.00 0.00 C ATOM 90 CD GLU A 6 -14.229 -5.372 3.091 1.00 0.00 C ATOM 91 OE1 GLU A 6 -13.357 -6.217 3.395 1.00 0.00 O ATOM 92 OE2 GLU A 6 -14.401 -4.323 3.740 1.00 0.00 O ATOM 0 H GLU A 6 -15.212 -4.275 -0.864 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.061 -4.340 0.930 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.035 -6.359 -0.109 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.705 -6.890 0.901 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.722 -4.762 1.689 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -15.819 -6.449 2.154 1.00 0.00 H new ATOM 99 N LYS A 7 -12.631 -5.889 -1.957 1.00 0.00 N ATOM 100 CA LYS A 7 -11.632 -6.466 -2.849 1.00 0.00 C ATOM 101 C LYS A 7 -10.587 -5.421 -3.209 1.00 0.00 C ATOM 102 O LYS A 7 -9.398 -5.722 -3.294 1.00 0.00 O ATOM 103 CB LYS A 7 -12.294 -7.005 -4.116 1.00 0.00 C ATOM 104 CG LYS A 7 -13.304 -8.105 -3.849 1.00 0.00 C ATOM 105 CD LYS A 7 -14.000 -8.543 -5.126 1.00 0.00 C ATOM 106 CE LYS A 7 -15.055 -9.599 -4.847 1.00 0.00 C ATOM 107 NZ LYS A 7 -16.078 -9.108 -3.889 1.00 0.00 N ATOM 0 H LYS A 7 -13.561 -5.796 -2.367 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.143 -7.293 -2.334 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.790 -6.185 -4.634 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.523 -7.385 -4.786 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -12.802 -8.960 -3.396 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.045 -7.753 -3.131 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.464 -7.680 -5.604 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -13.264 -8.938 -5.826 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -15.538 -9.887 -5.781 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -14.579 -10.493 -4.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -17.024 -9.392 -4.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.899 -9.517 -2.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -16.029 -8.071 -3.830 1.00 0.00 H new ATOM 121 N GLU A 8 -11.049 -4.191 -3.401 1.00 0.00 N ATOM 122 CA GLU A 8 -10.179 -3.073 -3.739 1.00 0.00 C ATOM 123 C GLU A 8 -9.268 -2.729 -2.557 1.00 0.00 C ATOM 124 O GLU A 8 -8.064 -2.516 -2.725 1.00 0.00 O ATOM 125 CB GLU A 8 -11.043 -1.871 -4.127 1.00 0.00 C ATOM 126 CG GLU A 8 -10.265 -0.634 -4.538 1.00 0.00 C ATOM 127 CD GLU A 8 -9.500 -0.806 -5.839 1.00 0.00 C ATOM 128 OE1 GLU A 8 -9.561 -1.903 -6.438 1.00 0.00 O ATOM 129 OE2 GLU A 8 -8.841 0.163 -6.274 1.00 0.00 O ATOM 0 H GLU A 8 -12.035 -3.942 -3.327 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.543 -3.345 -4.581 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.697 -2.162 -4.949 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.685 -1.616 -3.284 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.956 0.203 -4.639 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.564 -0.375 -3.745 1.00 0.00 H new ATOM 136 N VAL A 9 -9.844 -2.697 -1.359 1.00 0.00 N ATOM 137 CA VAL A 9 -9.086 -2.402 -0.152 1.00 0.00 C ATOM 138 C VAL A 9 -8.074 -3.512 0.101 1.00 0.00 C ATOM 139 O VAL A 9 -6.909 -3.249 0.391 1.00 0.00 O ATOM 140 CB VAL A 9 -10.008 -2.226 1.084 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.184 -2.141 2.361 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.870 -0.978 0.946 1.00 0.00 C ATOM 0 H VAL A 9 -10.836 -2.873 -1.200 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.565 -1.457 -0.306 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.660 -3.098 1.139 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.849 -2.018 3.216 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.604 -3.056 2.481 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.508 -1.288 2.302 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.507 -0.877 1.825 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.229 -0.101 0.860 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.492 -1.062 0.055 1.00 0.00 H new ATOM 152 N ALA A 10 -8.525 -4.753 -0.042 1.00 0.00 N ATOM 153 CA ALA A 10 -7.662 -5.912 0.148 1.00 0.00 C ATOM 154 C ALA A 10 -6.572 -5.961 -0.919 1.00 0.00 C ATOM 155 O ALA A 10 -5.504 -6.536 -0.704 1.00 0.00 O ATOM 156 CB ALA A 10 -8.478 -7.195 0.125 1.00 0.00 C ATOM 0 H ALA A 10 -9.487 -4.982 -0.290 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.184 -5.819 1.123 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.817 -8.049 0.268 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.218 -7.170 0.925 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.986 -7.286 -0.835 1.00 0.00 H new ATOM 162 N GLN A 11 -6.851 -5.344 -2.063 1.00 0.00 N ATOM 163 CA GLN A 11 -5.907 -5.294 -3.166 1.00 0.00 C ATOM 164 C GLN A 11 -4.749 -4.393 -2.781 1.00 0.00 C ATOM 165 O GLN A 11 -3.582 -4.780 -2.864 1.00 0.00 O ATOM 166 CB GLN A 11 -6.591 -4.748 -4.424 1.00 0.00 C ATOM 167 CG GLN A 11 -5.922 -5.165 -5.722 1.00 0.00 C ATOM 168 CD GLN A 11 -6.127 -6.638 -6.020 1.00 0.00 C ATOM 169 OE1 GLN A 11 -7.259 -7.116 -6.070 1.00 0.00 O ATOM 170 NE2 GLN A 11 -5.045 -7.370 -6.224 1.00 0.00 N ATOM 0 H GLN A 11 -7.734 -4.868 -2.248 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.542 -6.299 -3.377 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.627 -5.085 -4.437 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.611 -3.659 -4.371 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.322 -4.570 -6.543 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.855 -4.952 -5.664 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.121 -6.940 -6.175 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.134 -8.365 -6.431 1.00 0.00 H new ATOM 179 N ALA A 12 -5.091 -3.189 -2.339 1.00 0.00 N ATOM 180 CA ALA A 12 -4.094 -2.220 -1.918 1.00 0.00 C ATOM 181 C ALA A 12 -3.376 -2.699 -0.665 1.00 0.00 C ATOM 182 O ALA A 12 -2.157 -2.606 -0.577 1.00 0.00 O ATOM 183 CB ALA A 12 -4.729 -0.865 -1.685 1.00 0.00 C ATOM 0 H ALA A 12 -6.054 -2.862 -2.264 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.358 -2.119 -2.716 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.965 -0.154 -1.370 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.191 -0.516 -2.609 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.489 -0.948 -0.908 1.00 0.00 H new ATOM 189 N GLU A 13 -4.144 -3.222 0.290 1.00 0.00 N ATOM 190 CA GLU A 13 -3.597 -3.737 1.543 1.00 0.00 C ATOM 191 C GLU A 13 -2.550 -4.813 1.288 1.00 0.00 C ATOM 192 O GLU A 13 -1.497 -4.821 1.920 1.00 0.00 O ATOM 193 CB GLU A 13 -4.714 -4.308 2.414 1.00 0.00 C ATOM 194 CG GLU A 13 -5.390 -3.282 3.306 1.00 0.00 C ATOM 195 CD GLU A 13 -4.510 -2.854 4.461 1.00 0.00 C ATOM 196 OE1 GLU A 13 -4.036 -3.734 5.209 1.00 0.00 O ATOM 197 OE2 GLU A 13 -4.305 -1.640 4.640 1.00 0.00 O ATOM 0 H GLU A 13 -5.158 -3.300 0.217 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.120 -2.906 2.062 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.465 -4.765 1.770 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.304 -5.102 3.038 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.657 -2.408 2.712 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.319 -3.699 3.695 1.00 0.00 H new ATOM 204 N ALA A 14 -2.842 -5.716 0.357 1.00 0.00 N ATOM 205 CA ALA A 14 -1.918 -6.794 0.023 1.00 0.00 C ATOM 206 C ALA A 14 -0.595 -6.233 -0.479 1.00 0.00 C ATOM 207 O ALA A 14 0.471 -6.619 0.002 1.00 0.00 O ATOM 208 CB ALA A 14 -2.528 -7.720 -1.017 1.00 0.00 C ATOM 0 H ALA A 14 -3.710 -5.723 -0.179 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.727 -7.369 0.929 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.823 -8.517 -1.252 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.448 -8.153 -0.624 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.751 -7.154 -1.922 1.00 0.00 H new ATOM 214 N GLU A 15 -0.668 -5.305 -1.431 1.00 0.00 N ATOM 215 CA GLU A 15 0.533 -4.686 -1.967 1.00 0.00 C ATOM 216 C GLU A 15 1.201 -3.844 -0.898 1.00 0.00 C ATOM 217 O GLU A 15 2.404 -3.924 -0.715 1.00 0.00 O ATOM 218 CB GLU A 15 0.221 -3.829 -3.191 1.00 0.00 C ATOM 219 CG GLU A 15 -0.019 -4.642 -4.444 1.00 0.00 C ATOM 220 CD GLU A 15 -0.342 -3.782 -5.642 1.00 0.00 C ATOM 221 OE1 GLU A 15 -1.307 -2.997 -5.573 1.00 0.00 O ATOM 222 OE2 GLU A 15 0.359 -3.892 -6.668 1.00 0.00 O ATOM 0 H GLU A 15 -1.540 -4.970 -1.841 1.00 0.00 H new ATOM 0 HA GLU A 15 1.211 -5.480 -2.280 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.660 -3.222 -2.986 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.049 -3.141 -3.365 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.866 -5.240 -4.659 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.840 -5.338 -4.269 1.00 0.00 H new ATOM 229 N ASN A 16 0.402 -3.055 -0.187 1.00 0.00 N ATOM 230 CA ASN A 16 0.908 -2.200 0.884 1.00 0.00 C ATOM 231 C ASN A 16 1.719 -3.029 1.872 1.00 0.00 C ATOM 232 O ASN A 16 2.821 -2.644 2.266 1.00 0.00 O ATOM 233 CB ASN A 16 -0.253 -1.509 1.606 1.00 0.00 C ATOM 234 CG ASN A 16 0.188 -0.308 2.423 1.00 0.00 C ATOM 235 OD1 ASN A 16 1.011 -0.418 3.328 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.368 0.852 2.114 1.00 0.00 N ATOM 0 H ASN A 16 -0.605 -2.989 -0.334 1.00 0.00 H new ATOM 0 HA ASN A 16 1.552 -1.436 0.449 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.992 -1.190 0.871 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.745 -2.227 2.262 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.117 1.693 2.634 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.048 0.906 1.356 1.00 0.00 H new ATOM 243 N TYR A 17 1.176 -4.187 2.234 1.00 0.00 N ATOM 244 CA TYR A 17 1.841 -5.110 3.145 1.00 0.00 C ATOM 245 C TYR A 17 3.217 -5.482 2.606 1.00 0.00 C ATOM 246 O TYR A 17 4.207 -5.506 3.340 1.00 0.00 O ATOM 247 CB TYR A 17 1.010 -6.389 3.309 1.00 0.00 C ATOM 248 CG TYR A 17 1.689 -7.447 4.155 1.00 0.00 C ATOM 249 CD1 TYR A 17 1.939 -7.234 5.505 1.00 0.00 C ATOM 250 CD2 TYR A 17 2.096 -8.653 3.593 1.00 0.00 C ATOM 251 CE1 TYR A 17 2.573 -8.194 6.271 1.00 0.00 C ATOM 252 CE2 TYR A 17 2.727 -9.613 4.354 1.00 0.00 C ATOM 253 CZ TYR A 17 2.965 -9.381 5.689 1.00 0.00 C ATOM 254 OH TYR A 17 3.601 -10.337 6.442 1.00 0.00 O ATOM 0 H TYR A 17 0.266 -4.510 1.905 1.00 0.00 H new ATOM 0 HA TYR A 17 1.946 -4.617 4.112 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.051 -6.134 3.761 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.798 -6.804 2.324 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.633 -6.305 5.963 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.915 -8.839 2.545 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.760 -8.015 7.320 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.034 -10.545 3.903 1.00 0.00 H new ATOM 0 HH TYR A 17 3.808 -11.112 5.879 1.00 0.00 H new ATOM 264 N GLN A 18 3.256 -5.772 1.311 1.00 0.00 N ATOM 265 CA GLN A 18 4.489 -6.151 0.637 1.00 0.00 C ATOM 266 C GLN A 18 5.423 -4.956 0.487 1.00 0.00 C ATOM 267 O GLN A 18 6.643 -5.102 0.558 1.00 0.00 O ATOM 268 CB GLN A 18 4.174 -6.752 -0.735 1.00 0.00 C ATOM 269 CG GLN A 18 3.386 -8.048 -0.664 1.00 0.00 C ATOM 270 CD GLN A 18 3.029 -8.596 -2.032 1.00 0.00 C ATOM 271 OE1 GLN A 18 2.294 -7.967 -2.795 1.00 0.00 O ATOM 272 NE2 GLN A 18 3.549 -9.769 -2.354 1.00 0.00 N ATOM 0 H GLN A 18 2.438 -5.751 0.702 1.00 0.00 H new ATOM 0 HA GLN A 18 4.994 -6.899 1.247 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.610 -6.025 -1.320 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.108 -6.933 -1.266 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.968 -8.792 -0.120 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.471 -7.881 -0.095 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.153 -10.258 -1.693 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.346 -10.185 -3.263 1.00 0.00 H new ATOM 281 N LEU A 19 4.845 -3.778 0.284 1.00 0.00 N ATOM 282 CA LEU A 19 5.633 -2.565 0.130 1.00 0.00 C ATOM 283 C LEU A 19 6.328 -2.236 1.442 1.00 0.00 C ATOM 284 O LEU A 19 7.536 -2.020 1.465 1.00 0.00 O ATOM 285 CB LEU A 19 4.767 -1.380 -0.314 1.00 0.00 C ATOM 286 CG LEU A 19 3.887 -1.617 -1.546 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.288 -0.310 -2.029 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.662 -2.295 -2.667 1.00 0.00 C ATOM 0 H LEU A 19 3.836 -3.639 0.223 1.00 0.00 H new ATOM 0 HA LEU A 19 6.376 -2.743 -0.647 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.124 -1.094 0.518 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.422 -0.533 -0.517 1.00 0.00 H new ATOM 0 HG LEU A 19 3.079 -2.287 -1.252 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.666 -0.496 -2.904 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.679 0.126 -1.237 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.088 0.381 -2.293 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.005 -2.447 -3.524 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.502 -1.666 -2.961 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.035 -3.259 -2.320 1.00 0.00 H new ATOM 300 N GLU A 20 5.566 -2.224 2.537 1.00 0.00 N ATOM 301 CA GLU A 20 6.130 -1.943 3.856 1.00 0.00 C ATOM 302 C GLU A 20 7.205 -2.967 4.188 1.00 0.00 C ATOM 303 O GLU A 20 8.261 -2.629 4.722 1.00 0.00 O ATOM 304 CB GLU A 20 5.059 -1.988 4.946 1.00 0.00 C ATOM 305 CG GLU A 20 4.034 -0.870 4.880 1.00 0.00 C ATOM 306 CD GLU A 20 3.222 -0.780 6.158 1.00 0.00 C ATOM 307 OE1 GLU A 20 2.506 -1.748 6.487 1.00 0.00 O ATOM 308 OE2 GLU A 20 3.315 0.254 6.857 1.00 0.00 O ATOM 0 H GLU A 20 4.562 -2.405 2.536 1.00 0.00 H new ATOM 0 HA GLU A 20 6.556 -0.940 3.824 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.538 -2.943 4.884 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.549 -1.955 5.919 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.541 0.079 4.703 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.366 -1.037 4.035 1.00 0.00 H new ATOM 315 N GLN A 21 6.913 -4.215 3.855 1.00 0.00 N ATOM 316 CA GLN A 21 7.821 -5.326 4.094 1.00 0.00 C ATOM 317 C GLN A 21 9.128 -5.124 3.331 1.00 0.00 C ATOM 318 O GLN A 21 10.214 -5.376 3.857 1.00 0.00 O ATOM 319 CB GLN A 21 7.131 -6.621 3.671 1.00 0.00 C ATOM 320 CG GLN A 21 7.942 -7.878 3.899 1.00 0.00 C ATOM 321 CD GLN A 21 7.085 -9.119 3.770 1.00 0.00 C ATOM 322 OE1 GLN A 21 6.210 -9.370 4.598 1.00 0.00 O ATOM 323 NE2 GLN A 21 7.310 -9.893 2.727 1.00 0.00 N ATOM 0 H GLN A 21 6.036 -4.487 3.410 1.00 0.00 H new ATOM 0 HA GLN A 21 8.069 -5.380 5.154 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.191 -6.709 4.215 1.00 0.00 H new ATOM 0 HB3 GLN A 21 6.882 -6.554 2.612 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.759 -7.922 3.179 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.393 -7.847 4.891 1.00 0.00 H new ATOM 0 HE21 GLN A 21 8.045 -9.652 2.062 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.749 -10.733 2.585 1.00 0.00 H new ATOM 332 N GLU A 22 9.021 -4.654 2.094 1.00 0.00 N ATOM 333 CA GLU A 22 10.189 -4.401 1.274 1.00 0.00 C ATOM 334 C GLU A 22 10.920 -3.167 1.797 1.00 0.00 C ATOM 335 O GLU A 22 12.148 -3.147 1.888 1.00 0.00 O ATOM 336 CB GLU A 22 9.773 -4.200 -0.184 1.00 0.00 C ATOM 337 CG GLU A 22 10.936 -4.182 -1.161 1.00 0.00 C ATOM 338 CD GLU A 22 11.502 -5.564 -1.436 1.00 0.00 C ATOM 339 OE1 GLU A 22 11.872 -6.268 -0.476 1.00 0.00 O ATOM 340 OE2 GLU A 22 11.577 -5.952 -2.626 1.00 0.00 O ATOM 0 H GLU A 22 8.133 -4.441 1.640 1.00 0.00 H new ATOM 0 HA GLU A 22 10.860 -5.258 1.324 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.085 -4.997 -0.468 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.226 -3.261 -0.269 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.607 -3.737 -2.100 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.726 -3.544 -0.765 1.00 0.00 H new ATOM 347 N VAL A 23 10.146 -2.144 2.155 1.00 0.00 N ATOM 348 CA VAL A 23 10.695 -0.904 2.689 1.00 0.00 C ATOM 349 C VAL A 23 11.488 -1.172 3.960 1.00 0.00 C ATOM 350 O VAL A 23 12.628 -0.734 4.082 1.00 0.00 O ATOM 351 CB VAL A 23 9.585 0.144 2.966 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.097 1.283 3.840 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.040 0.696 1.657 1.00 0.00 C ATOM 0 H VAL A 23 9.129 -2.153 2.083 1.00 0.00 H new ATOM 0 HA VAL A 23 11.363 -0.493 1.932 1.00 0.00 H new ATOM 0 HB VAL A 23 8.782 -0.359 3.505 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.293 1.998 4.013 1.00 0.00 H new ATOM 0 HG12 VAL A 23 10.440 0.883 4.795 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.925 1.783 3.338 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.262 1.430 1.867 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.846 1.172 1.099 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.620 -0.118 1.066 1.00 0.00 H new ATOM 363 N ALA A 24 10.886 -1.910 4.893 1.00 0.00 N ATOM 364 CA ALA A 24 11.548 -2.250 6.150 1.00 0.00 C ATOM 365 C ALA A 24 12.889 -2.910 5.882 1.00 0.00 C ATOM 366 O ALA A 24 13.902 -2.550 6.480 1.00 0.00 O ATOM 367 CB ALA A 24 10.678 -3.175 6.985 1.00 0.00 C ATOM 0 H ALA A 24 9.941 -2.283 4.801 1.00 0.00 H new ATOM 0 HA ALA A 24 11.710 -1.326 6.706 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.191 -3.415 7.916 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.732 -2.681 7.209 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.486 -4.093 6.430 1.00 0.00 H new ATOM 373 N GLN A 25 12.881 -3.867 4.964 1.00 0.00 N ATOM 374 CA GLN A 25 14.085 -4.585 4.584 1.00 0.00 C ATOM 375 C GLN A 25 15.133 -3.622 4.023 1.00 0.00 C ATOM 376 O GLN A 25 16.279 -3.627 4.464 1.00 0.00 O ATOM 377 CB GLN A 25 13.742 -5.660 3.552 1.00 0.00 C ATOM 378 CG GLN A 25 14.933 -6.487 3.096 1.00 0.00 C ATOM 379 CD GLN A 25 14.530 -7.595 2.145 1.00 0.00 C ATOM 380 OE1 GLN A 25 13.818 -8.525 2.523 1.00 0.00 O ATOM 381 NE2 GLN A 25 14.975 -7.502 0.906 1.00 0.00 N ATOM 0 H GLN A 25 12.043 -4.165 4.465 1.00 0.00 H new ATOM 0 HA GLN A 25 14.503 -5.063 5.470 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.991 -6.327 3.975 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.291 -5.182 2.682 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.659 -5.837 2.607 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.427 -6.919 3.966 1.00 0.00 H new ATOM 0 HE21 GLN A 25 15.563 -6.715 0.633 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.731 -8.218 0.221 1.00 0.00 H new ATOM 390 N LEU A 26 14.737 -2.795 3.060 1.00 0.00 N ATOM 391 CA LEU A 26 15.654 -1.835 2.448 1.00 0.00 C ATOM 392 C LEU A 26 16.172 -0.820 3.467 1.00 0.00 C ATOM 393 O LEU A 26 17.366 -0.522 3.497 1.00 0.00 O ATOM 394 CB LEU A 26 14.981 -1.121 1.275 1.00 0.00 C ATOM 395 CG LEU A 26 14.556 -2.047 0.127 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.865 -1.262 -0.973 1.00 0.00 C ATOM 397 CD2 LEU A 26 15.762 -2.791 -0.430 1.00 0.00 C ATOM 0 H LEU A 26 13.788 -2.769 2.686 1.00 0.00 H new ATOM 0 HA LEU A 26 16.512 -2.393 2.073 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.102 -0.593 1.644 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.665 -0.368 0.884 1.00 0.00 H new ATOM 0 HG LEU A 26 13.848 -2.776 0.522 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.573 -1.940 -1.775 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.978 -0.774 -0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.547 -0.508 -1.365 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.443 -3.443 -1.243 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.491 -2.073 -0.805 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.216 -3.390 0.359 1.00 0.00 H new ATOM 409 N GLU A 27 15.281 -0.306 4.311 1.00 0.00 N ATOM 410 CA GLU A 27 15.660 0.659 5.344 1.00 0.00 C ATOM 411 C GLU A 27 16.668 0.026 6.299 1.00 0.00 C ATOM 412 O GLU A 27 17.667 0.640 6.679 1.00 0.00 O ATOM 413 CB GLU A 27 14.427 1.114 6.137 1.00 0.00 C ATOM 414 CG GLU A 27 13.432 1.936 5.328 1.00 0.00 C ATOM 415 CD GLU A 27 13.699 3.424 5.401 1.00 0.00 C ATOM 416 OE1 GLU A 27 14.822 3.853 5.083 1.00 0.00 O ATOM 417 OE2 GLU A 27 12.775 4.181 5.770 1.00 0.00 O ATOM 0 H GLU A 27 14.289 -0.541 4.301 1.00 0.00 H new ATOM 0 HA GLU A 27 16.108 1.526 4.857 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.918 0.235 6.532 1.00 0.00 H new ATOM 0 HB3 GLU A 27 14.757 1.703 6.993 1.00 0.00 H new ATOM 0 HG2 GLU A 27 13.467 1.617 4.286 1.00 0.00 H new ATOM 0 HG3 GLU A 27 12.424 1.735 5.690 1.00 0.00 H new ATOM 483 N GLU B 1 -18.368 0.688 5.810 1.00 0.00 N ATOM 484 CA GLU B 1 -19.338 1.086 4.801 1.00 0.00 C ATOM 485 C GLU B 1 -18.670 1.384 3.470 1.00 0.00 C ATOM 486 O GLU B 1 -17.447 1.492 3.392 1.00 0.00 O ATOM 487 CB GLU B 1 -20.155 2.296 5.263 1.00 0.00 C ATOM 488 CG GLU B 1 -19.337 3.408 5.889 1.00 0.00 C ATOM 489 CD GLU B 1 -20.162 4.642 6.176 1.00 0.00 C ATOM 490 OE1 GLU B 1 -20.631 5.287 5.214 1.00 0.00 O ATOM 491 OE2 GLU B 1 -20.351 4.971 7.363 1.00 0.00 O ATOM 0 H1 GLU B 1 -18.530 -0.304 6.075 1.00 0.00 H new ATOM 0 H2 GLU B 1 -17.407 0.791 5.427 1.00 0.00 H new ATOM 0 H3 GLU B 1 -18.473 1.292 6.650 1.00 0.00 H new ATOM 0 HA GLU B 1 -20.015 0.243 4.661 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -20.698 2.699 4.408 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -20.900 1.961 5.984 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -18.891 3.049 6.817 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -18.516 3.671 5.222 1.00 0.00 H new ATOM 498 N VAL B 2 -19.483 1.524 2.431 1.00 0.00 N ATOM 499 CA VAL B 2 -18.986 1.819 1.094 1.00 0.00 C ATOM 500 C VAL B 2 -18.191 3.119 1.107 1.00 0.00 C ATOM 501 O VAL B 2 -17.044 3.157 0.668 1.00 0.00 O ATOM 502 CB VAL B 2 -20.145 1.900 0.067 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.726 2.630 -1.201 1.00 0.00 C ATOM 504 CG2 VAL B 2 -20.636 0.503 -0.285 1.00 0.00 C ATOM 0 H VAL B 2 -20.498 1.437 2.490 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.329 1.005 0.788 1.00 0.00 H new ATOM 0 HB VAL B 2 -20.953 2.466 0.531 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.566 2.665 -1.895 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.418 3.646 -0.951 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -18.893 2.103 -1.666 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.450 0.574 -1.007 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -19.817 -0.072 -0.717 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -20.993 0.005 0.616 1.00 0.00 H new ATOM 514 N GLN B 3 -18.792 4.170 1.646 1.00 0.00 N ATOM 515 CA GLN B 3 -18.124 5.459 1.745 1.00 0.00 C ATOM 516 C GLN B 3 -16.840 5.336 2.557 1.00 0.00 C ATOM 517 O GLN B 3 -15.837 5.977 2.253 1.00 0.00 O ATOM 518 CB GLN B 3 -19.048 6.486 2.387 1.00 0.00 C ATOM 519 CG GLN B 3 -20.089 7.056 1.439 1.00 0.00 C ATOM 520 CD GLN B 3 -19.494 8.022 0.434 1.00 0.00 C ATOM 521 OE1 GLN B 3 -18.587 7.678 -0.324 1.00 0.00 O ATOM 522 NE2 GLN B 3 -20.005 9.241 0.420 1.00 0.00 N ATOM 0 H GLN B 3 -19.740 4.155 2.021 1.00 0.00 H new ATOM 0 HA GLN B 3 -17.870 5.791 0.738 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -19.556 6.024 3.233 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -18.446 7.304 2.784 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -20.577 6.239 0.907 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -20.860 7.567 2.016 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -20.756 9.486 1.065 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -19.648 9.936 -0.236 1.00 0.00 H new ATOM 531 N ALA B 4 -16.879 4.494 3.584 1.00 0.00 N ATOM 532 CA ALA B 4 -15.725 4.269 4.444 1.00 0.00 C ATOM 533 C ALA B 4 -14.588 3.596 3.687 1.00 0.00 C ATOM 534 O ALA B 4 -13.425 3.992 3.797 1.00 0.00 O ATOM 535 CB ALA B 4 -16.122 3.416 5.631 1.00 0.00 C ATOM 0 H ALA B 4 -17.704 3.953 3.842 1.00 0.00 H new ATOM 0 HA ALA B 4 -15.374 5.241 4.791 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -15.253 3.253 6.269 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -16.900 3.925 6.201 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -16.499 2.456 5.279 1.00 0.00 H new ATOM 541 N LEU B 5 -14.928 2.566 2.928 1.00 0.00 N ATOM 542 CA LEU B 5 -13.942 1.825 2.163 1.00 0.00 C ATOM 543 C LEU B 5 -13.362 2.677 1.044 1.00 0.00 C ATOM 544 O LEU B 5 -12.189 2.547 0.715 1.00 0.00 O ATOM 545 CB LEU B 5 -14.554 0.544 1.605 1.00 0.00 C ATOM 546 CG LEU B 5 -14.981 -0.478 2.659 1.00 0.00 C ATOM 547 CD1 LEU B 5 -15.594 -1.700 1.999 1.00 0.00 C ATOM 548 CD2 LEU B 5 -13.795 -0.883 3.523 1.00 0.00 C ATOM 0 H LEU B 5 -15.884 2.224 2.826 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.126 1.556 2.833 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.423 0.807 1.002 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -13.832 0.075 0.937 1.00 0.00 H new ATOM 0 HG LEU B 5 -15.733 -0.016 3.298 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -15.892 -2.416 2.765 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -16.469 -1.401 1.422 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -14.862 -2.161 1.336 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.119 -1.611 4.267 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.022 -1.325 2.895 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -13.394 -0.003 4.026 1.00 0.00 H new ATOM 560 N LYS B 6 -14.173 3.564 0.478 1.00 0.00 N ATOM 561 CA LYS B 6 -13.707 4.448 -0.588 1.00 0.00 C ATOM 562 C LYS B 6 -12.588 5.337 -0.064 1.00 0.00 C ATOM 563 O LYS B 6 -11.583 5.558 -0.741 1.00 0.00 O ATOM 564 CB LYS B 6 -14.866 5.287 -1.131 1.00 0.00 C ATOM 565 CG LYS B 6 -15.894 4.464 -1.888 1.00 0.00 C ATOM 566 CD LYS B 6 -17.186 5.229 -2.120 1.00 0.00 C ATOM 567 CE LYS B 6 -16.991 6.407 -3.054 1.00 0.00 C ATOM 568 NZ LYS B 6 -18.265 7.133 -3.284 1.00 0.00 N ATOM 0 H LYS B 6 -15.151 3.691 0.737 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.317 3.846 -1.409 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.357 5.797 -0.302 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.470 6.059 -1.791 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.477 4.159 -2.848 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.109 3.553 -1.330 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.935 4.556 -2.537 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.573 5.584 -1.165 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -16.253 7.089 -2.632 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.593 6.056 -4.006 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -18.091 7.953 -3.900 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.950 6.497 -3.740 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -18.648 7.459 -2.374 1.00 0.00 H new ATOM 582 N LYS B 7 -12.746 5.811 1.167 1.00 0.00 N ATOM 583 CA LYS B 7 -11.721 6.636 1.793 1.00 0.00 C ATOM 584 C LYS B 7 -10.504 5.772 2.115 1.00 0.00 C ATOM 585 O LYS B 7 -9.363 6.217 2.005 1.00 0.00 O ATOM 586 CB LYS B 7 -12.249 7.319 3.059 1.00 0.00 C ATOM 587 CG LYS B 7 -12.911 8.669 2.807 1.00 0.00 C ATOM 588 CD LYS B 7 -14.210 8.540 2.026 1.00 0.00 C ATOM 589 CE LYS B 7 -14.815 9.906 1.740 1.00 0.00 C ATOM 590 NZ LYS B 7 -16.131 9.802 1.059 1.00 0.00 N ATOM 0 H LYS B 7 -13.567 5.640 1.747 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.433 7.423 1.096 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -12.968 6.658 3.543 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.423 7.456 3.757 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -13.111 9.157 3.761 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -12.222 9.312 2.258 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -14.023 8.018 1.088 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -14.919 7.936 2.591 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -14.933 10.453 2.675 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -14.130 10.483 1.118 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -16.507 10.755 0.883 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -16.015 9.303 0.154 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -16.793 9.274 1.663 1.00 0.00 H new ATOM 604 N ARG B 8 -10.765 4.515 2.475 1.00 0.00 N ATOM 605 CA ARG B 8 -9.701 3.562 2.774 1.00 0.00 C ATOM 606 C ARG B 8 -8.867 3.330 1.523 1.00 0.00 C ATOM 607 O ARG B 8 -7.640 3.327 1.574 1.00 0.00 O ATOM 608 CB ARG B 8 -10.276 2.228 3.261 1.00 0.00 C ATOM 609 CG ARG B 8 -9.212 1.198 3.612 1.00 0.00 C ATOM 610 CD ARG B 8 -8.487 1.569 4.892 1.00 0.00 C ATOM 611 NE ARG B 8 -7.280 0.767 5.102 1.00 0.00 N ATOM 612 CZ ARG B 8 -6.455 0.917 6.141 1.00 0.00 C ATOM 613 NH1 ARG B 8 -6.729 1.804 7.090 1.00 0.00 N ATOM 614 NH2 ARG B 8 -5.358 0.178 6.241 1.00 0.00 N ATOM 0 H ARG B 8 -11.707 4.134 2.566 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.079 3.976 3.567 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -10.898 2.408 4.138 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -10.926 1.818 2.488 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -9.675 0.218 3.725 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.495 1.120 2.795 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.218 2.625 4.861 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.160 1.437 5.739 1.00 0.00 H new ATOM 0 HE ARG B 8 -7.056 0.050 4.412 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.572 2.374 7.027 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -6.096 1.915 7.882 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -5.140 -0.511 5.521 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -4.733 0.299 7.038 1.00 0.00 H new ATOM 628 N VAL B 9 -9.554 3.153 0.403 1.00 0.00 N ATOM 629 CA VAL B 9 -8.901 2.935 -0.874 1.00 0.00 C ATOM 630 C VAL B 9 -7.972 4.095 -1.208 1.00 0.00 C ATOM 631 O VAL B 9 -6.792 3.896 -1.480 1.00 0.00 O ATOM 632 CB VAL B 9 -9.929 2.764 -2.013 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.231 2.680 -3.359 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.782 1.529 -1.786 1.00 0.00 C ATOM 0 H VAL B 9 -10.573 3.157 0.357 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.321 2.017 -0.786 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.579 3.639 -2.014 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -9.974 2.560 -4.147 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.663 3.594 -3.532 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.554 1.826 -3.365 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.500 1.428 -2.600 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.143 0.646 -1.753 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.317 1.625 -0.841 1.00 0.00 H new ATOM 644 N GLN B 10 -8.516 5.306 -1.182 1.00 0.00 N ATOM 645 CA GLN B 10 -7.739 6.505 -1.489 1.00 0.00 C ATOM 646 C GLN B 10 -6.557 6.660 -0.536 1.00 0.00 C ATOM 647 O GLN B 10 -5.461 7.042 -0.954 1.00 0.00 O ATOM 648 CB GLN B 10 -8.632 7.741 -1.437 1.00 0.00 C ATOM 649 CG GLN B 10 -9.798 7.690 -2.419 1.00 0.00 C ATOM 650 CD GLN B 10 -9.358 7.597 -3.871 1.00 0.00 C ATOM 651 OE1 GLN B 10 -8.731 6.620 -4.292 1.00 0.00 O ATOM 652 NE2 GLN B 10 -9.690 8.611 -4.652 1.00 0.00 N ATOM 0 H GLN B 10 -9.493 5.486 -0.951 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.341 6.399 -2.498 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.023 7.855 -0.426 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.029 8.624 -1.647 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.427 6.832 -2.181 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.412 8.581 -2.289 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -10.208 9.401 -4.269 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -9.428 8.603 -5.638 1.00 0.00 H new ATOM 661 N ALA B 11 -6.772 6.342 0.736 1.00 0.00 N ATOM 662 CA ALA B 11 -5.713 6.431 1.729 1.00 0.00 C ATOM 663 C ALA B 11 -4.625 5.414 1.418 1.00 0.00 C ATOM 664 O ALA B 11 -3.433 5.713 1.498 1.00 0.00 O ATOM 665 CB ALA B 11 -6.265 6.202 3.126 1.00 0.00 C ATOM 0 H ALA B 11 -7.669 6.021 1.101 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.285 7.433 1.692 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -5.456 6.273 3.853 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.019 6.957 3.347 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.716 5.211 3.181 1.00 0.00 H new ATOM 671 N LEU B 12 -5.054 4.212 1.046 1.00 0.00 N ATOM 672 CA LEU B 12 -4.136 3.141 0.701 1.00 0.00 C ATOM 673 C LEU B 12 -3.361 3.478 -0.559 1.00 0.00 C ATOM 674 O LEU B 12 -2.154 3.348 -0.582 1.00 0.00 O ATOM 675 CB LEU B 12 -4.882 1.823 0.504 1.00 0.00 C ATOM 676 CG LEU B 12 -5.306 1.115 1.785 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.347 0.050 1.482 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.089 0.494 2.448 1.00 0.00 C ATOM 0 H LEU B 12 -6.039 3.958 0.977 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.436 3.030 1.529 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.771 2.014 -0.097 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.248 1.148 -0.071 1.00 0.00 H new ATOM 0 HG LEU B 12 -5.751 1.842 2.465 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -6.639 -0.447 2.407 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.222 0.515 1.028 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -5.927 -0.684 0.794 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.393 -0.012 3.364 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.633 -0.227 1.769 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.367 1.275 2.687 1.00 0.00 H new ATOM 690 N LYS B 13 -4.057 3.899 -1.611 1.00 0.00 N ATOM 691 CA LYS B 13 -3.400 4.230 -2.878 1.00 0.00 C ATOM 692 C LYS B 13 -2.374 5.341 -2.690 1.00 0.00 C ATOM 693 O LYS B 13 -1.276 5.275 -3.241 1.00 0.00 O ATOM 694 CB LYS B 13 -4.420 4.647 -3.948 1.00 0.00 C ATOM 695 CG LYS B 13 -5.556 3.654 -4.169 1.00 0.00 C ATOM 696 CD LYS B 13 -5.093 2.213 -4.026 1.00 0.00 C ATOM 697 CE LYS B 13 -6.151 1.223 -4.495 1.00 0.00 C ATOM 698 NZ LYS B 13 -6.414 1.308 -5.957 1.00 0.00 N ATOM 0 H LYS B 13 -5.070 4.020 -1.615 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.889 3.329 -3.217 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -4.847 5.610 -3.667 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.896 4.794 -4.892 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -6.353 3.851 -3.452 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -5.978 3.802 -5.163 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.180 2.067 -4.603 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -4.847 2.013 -2.983 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -5.831 0.211 -4.247 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -7.079 1.406 -3.953 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -7.091 0.568 -6.232 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -6.811 2.242 -6.185 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -5.524 1.174 -6.478 1.00 0.00 H new ATOM 712 N ALA B 14 -2.728 6.352 -1.899 1.00 0.00 N ATOM 713 CA ALA B 14 -1.821 7.465 -1.637 1.00 0.00 C ATOM 714 C ALA B 14 -0.603 6.983 -0.861 1.00 0.00 C ATOM 715 O ALA B 14 0.504 7.499 -1.028 1.00 0.00 O ATOM 716 CB ALA B 14 -2.538 8.574 -0.876 1.00 0.00 C ATOM 0 H ALA B 14 -3.632 6.423 -1.431 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.485 7.870 -2.592 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.845 9.395 -0.690 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.379 8.936 -1.467 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.903 8.186 0.075 1.00 0.00 H new ATOM 722 N ARG B 15 -0.815 5.974 -0.031 1.00 0.00 N ATOM 723 CA ARG B 15 0.261 5.392 0.762 1.00 0.00 C ATOM 724 C ARG B 15 1.067 4.428 -0.093 1.00 0.00 C ATOM 725 O ARG B 15 2.293 4.376 -0.015 1.00 0.00 O ATOM 726 CB ARG B 15 -0.317 4.659 1.977 1.00 0.00 C ATOM 727 CG ARG B 15 0.724 3.949 2.826 1.00 0.00 C ATOM 728 CD ARG B 15 1.570 4.923 3.633 1.00 0.00 C ATOM 729 NE ARG B 15 2.685 4.245 4.303 1.00 0.00 N ATOM 730 CZ ARG B 15 2.547 3.274 5.216 1.00 0.00 C ATOM 731 NH1 ARG B 15 1.340 2.936 5.673 1.00 0.00 N ATOM 732 NH2 ARG B 15 3.624 2.653 5.684 1.00 0.00 N ATOM 0 H ARG B 15 -1.726 5.538 0.113 1.00 0.00 H new ATOM 0 HA ARG B 15 0.915 6.190 1.113 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -0.851 5.376 2.600 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -1.049 3.929 1.633 1.00 0.00 H new ATOM 0 HG2 ARG B 15 0.226 3.255 3.504 1.00 0.00 H new ATOM 0 HG3 ARG B 15 1.372 3.355 2.182 1.00 0.00 H new ATOM 0 HD2 ARG B 15 1.959 5.700 2.975 1.00 0.00 H new ATOM 0 HD3 ARG B 15 0.946 5.419 4.376 1.00 0.00 H new ATOM 0 HE ARG B 15 3.632 4.533 4.057 1.00 0.00 H new ATOM 0 HH11 ARG B 15 0.510 3.418 5.327 1.00 0.00 H new ATOM 0 HH12 ARG B 15 1.247 2.195 6.368 1.00 0.00 H new ATOM 0 HH21 ARG B 15 4.551 2.916 5.348 1.00 0.00 H new ATOM 0 HH22 ARG B 15 3.524 1.913 6.379 1.00 0.00 H new ATOM 746 N ASN B 16 0.354 3.678 -0.919 1.00 0.00 N ATOM 747 CA ASN B 16 0.943 2.708 -1.818 1.00 0.00 C ATOM 748 C ASN B 16 1.845 3.402 -2.823 1.00 0.00 C ATOM 749 O ASN B 16 2.936 2.928 -3.118 1.00 0.00 O ATOM 750 CB ASN B 16 -0.170 1.931 -2.529 1.00 0.00 C ATOM 751 CG ASN B 16 -0.634 0.712 -1.741 1.00 0.00 C ATOM 752 OD1 ASN B 16 -0.994 0.811 -0.572 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.651 -0.442 -2.385 1.00 0.00 N ATOM 0 H ASN B 16 -0.663 3.729 -0.982 1.00 0.00 H new ATOM 0 HA ASN B 16 1.552 2.007 -1.247 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.019 2.594 -2.698 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.185 1.611 -3.509 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -0.970 -1.286 -1.910 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.345 -0.488 -3.357 1.00 0.00 H new ATOM 760 N TYR B 17 1.388 4.544 -3.328 1.00 0.00 N ATOM 761 CA TYR B 17 2.159 5.323 -4.286 1.00 0.00 C ATOM 762 C TYR B 17 3.479 5.749 -3.657 1.00 0.00 C ATOM 763 O TYR B 17 4.550 5.600 -4.251 1.00 0.00 O ATOM 764 CB TYR B 17 1.368 6.562 -4.707 1.00 0.00 C ATOM 765 CG TYR B 17 1.954 7.287 -5.896 1.00 0.00 C ATOM 766 CD1 TYR B 17 1.993 6.692 -7.151 1.00 0.00 C ATOM 767 CD2 TYR B 17 2.473 8.568 -5.762 1.00 0.00 C ATOM 768 CE1 TYR B 17 2.531 7.353 -8.239 1.00 0.00 C ATOM 769 CE2 TYR B 17 3.013 9.237 -6.844 1.00 0.00 C ATOM 770 CZ TYR B 17 3.039 8.625 -8.080 1.00 0.00 C ATOM 771 OH TYR B 17 3.573 9.288 -9.162 1.00 0.00 O ATOM 0 H TYR B 17 0.484 4.950 -3.087 1.00 0.00 H new ATOM 0 HA TYR B 17 2.358 4.710 -5.165 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.346 6.266 -4.942 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.315 7.251 -3.864 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.596 5.696 -7.278 1.00 0.00 H new ATOM 0 HD2 TYR B 17 2.454 9.050 -4.796 1.00 0.00 H new ATOM 0 HE1 TYR B 17 2.553 6.876 -9.208 1.00 0.00 H new ATOM 0 HE2 TYR B 17 3.412 10.233 -6.723 1.00 0.00 H new ATOM 0 HH TYR B 17 3.886 10.173 -8.881 1.00 0.00 H new ATOM 781 N ALA B 18 3.387 6.269 -2.441 1.00 0.00 N ATOM 782 CA ALA B 18 4.557 6.713 -1.703 1.00 0.00 C ATOM 783 C ALA B 18 5.473 5.541 -1.383 1.00 0.00 C ATOM 784 O ALA B 18 6.688 5.633 -1.544 1.00 0.00 O ATOM 785 CB ALA B 18 4.139 7.415 -0.423 1.00 0.00 C ATOM 0 H ALA B 18 2.506 6.394 -1.943 1.00 0.00 H new ATOM 0 HA ALA B 18 5.106 7.417 -2.328 1.00 0.00 H new ATOM 0 HB1 ALA B 18 5.026 7.742 0.119 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.523 8.281 -0.667 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.567 6.727 0.199 1.00 0.00 H new ATOM 791 N ALA B 19 4.881 4.442 -0.932 1.00 0.00 N ATOM 792 CA ALA B 19 5.639 3.247 -0.586 1.00 0.00 C ATOM 793 C ALA B 19 6.368 2.684 -1.799 1.00 0.00 C ATOM 794 O ALA B 19 7.529 2.298 -1.696 1.00 0.00 O ATOM 795 CB ALA B 19 4.727 2.198 0.028 1.00 0.00 C ATOM 0 H ALA B 19 3.874 4.354 -0.797 1.00 0.00 H new ATOM 0 HA ALA B 19 6.391 3.528 0.152 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.310 1.312 0.280 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.267 2.599 0.931 1.00 0.00 H new ATOM 0 HB3 ALA B 19 3.949 1.929 -0.687 1.00 0.00 H new ATOM 801 N LYS B 20 5.697 2.658 -2.952 1.00 0.00 N ATOM 802 CA LYS B 20 6.315 2.158 -4.179 1.00 0.00 C ATOM 803 C LYS B 20 7.528 3.009 -4.522 1.00 0.00 C ATOM 804 O LYS B 20 8.579 2.495 -4.909 1.00 0.00 O ATOM 805 CB LYS B 20 5.327 2.182 -5.349 1.00 0.00 C ATOM 806 CG LYS B 20 4.235 1.129 -5.261 1.00 0.00 C ATOM 807 CD LYS B 20 3.300 1.208 -6.453 1.00 0.00 C ATOM 808 CE LYS B 20 2.221 0.144 -6.384 1.00 0.00 C ATOM 809 NZ LYS B 20 1.300 0.225 -7.545 1.00 0.00 N ATOM 0 H LYS B 20 4.734 2.975 -3.061 1.00 0.00 H new ATOM 0 HA LYS B 20 6.619 1.125 -4.010 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.863 3.167 -5.399 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.878 2.042 -6.279 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.685 0.137 -5.214 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.667 1.266 -4.341 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.838 2.195 -6.490 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.871 1.089 -7.374 1.00 0.00 H new ATOM 0 HE2 LYS B 20 2.683 -0.843 -6.354 1.00 0.00 H new ATOM 0 HE3 LYS B 20 1.654 0.259 -5.460 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 0.575 -0.517 -7.466 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 0.841 1.158 -7.559 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 1.838 0.090 -8.425 1.00 0.00 H new ATOM 823 N GLN B 21 7.374 4.315 -4.346 1.00 0.00 N ATOM 824 CA GLN B 21 8.453 5.251 -4.610 1.00 0.00 C ATOM 825 C GLN B 21 9.548 5.074 -3.575 1.00 0.00 C ATOM 826 O GLN B 21 10.725 5.239 -3.875 1.00 0.00 O ATOM 827 CB GLN B 21 7.939 6.695 -4.606 1.00 0.00 C ATOM 828 CG GLN B 21 8.062 7.389 -5.953 1.00 0.00 C ATOM 829 CD GLN B 21 7.178 6.775 -7.026 1.00 0.00 C ATOM 830 OE1 GLN B 21 6.108 6.103 -6.623 1.00 0.00 O flip ATOM 831 NE2 GLN B 21 7.438 6.937 -8.218 1.00 0.00 N flip ATOM 0 H GLN B 21 6.510 4.748 -4.021 1.00 0.00 H new ATOM 0 HA GLN B 21 8.860 5.044 -5.600 1.00 0.00 H new ATOM 0 HB2 GLN B 21 6.893 6.699 -4.299 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.492 7.266 -3.860 1.00 0.00 H new ATOM 0 HG2 GLN B 21 7.804 8.442 -5.837 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.101 7.350 -6.281 1.00 0.00 H new ATOM 0 HE21 GLN B 21 8.270 7.460 -8.492 1.00 0.00 H new ATOM 0 HE22 GLN B 21 6.821 6.549 -8.932 1.00 0.00 H new ATOM 840 N LYS B 22 9.162 4.696 -2.366 1.00 0.00 N ATOM 841 CA LYS B 22 10.133 4.455 -1.321 1.00 0.00 C ATOM 842 C LYS B 22 10.955 3.235 -1.688 1.00 0.00 C ATOM 843 O LYS B 22 12.169 3.265 -1.610 1.00 0.00 O ATOM 844 CB LYS B 22 9.470 4.248 0.042 1.00 0.00 C ATOM 845 CG LYS B 22 8.997 5.534 0.700 1.00 0.00 C ATOM 846 CD LYS B 22 8.900 5.376 2.208 1.00 0.00 C ATOM 847 CE LYS B 22 10.271 5.230 2.848 1.00 0.00 C ATOM 848 NZ LYS B 22 11.107 6.446 2.663 1.00 0.00 N ATOM 0 H LYS B 22 8.191 4.552 -2.090 1.00 0.00 H new ATOM 0 HA LYS B 22 10.772 5.334 -1.238 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.618 3.578 -0.077 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.176 3.750 0.706 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.687 6.343 0.460 1.00 0.00 H new ATOM 0 HG3 LYS B 22 8.024 5.815 0.298 1.00 0.00 H new ATOM 0 HD2 LYS B 22 8.391 6.241 2.632 1.00 0.00 H new ATOM 0 HD3 LYS B 22 8.293 4.502 2.444 1.00 0.00 H new ATOM 0 HE2 LYS B 22 10.154 5.030 3.913 1.00 0.00 H new ATOM 0 HE3 LYS B 22 10.782 4.370 2.416 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 11.908 6.421 3.326 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 11.466 6.475 1.688 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 10.532 7.293 2.845 1.00 0.00 H new ATOM 862 N VAL B 23 10.281 2.173 -2.118 1.00 0.00 N ATOM 863 CA VAL B 23 10.957 0.946 -2.523 1.00 0.00 C ATOM 864 C VAL B 23 11.987 1.228 -3.617 1.00 0.00 C ATOM 865 O VAL B 23 13.136 0.794 -3.528 1.00 0.00 O ATOM 866 CB VAL B 23 9.956 -0.116 -3.040 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.686 -1.376 -3.484 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.915 -0.449 -1.981 1.00 0.00 C ATOM 0 H VAL B 23 9.265 2.138 -2.195 1.00 0.00 H new ATOM 0 HA VAL B 23 11.458 0.556 -1.637 1.00 0.00 H new ATOM 0 HB VAL B 23 9.440 0.305 -3.902 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.963 -2.108 -3.843 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.382 -1.130 -4.286 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.237 -1.794 -2.641 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.225 -1.197 -2.371 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.411 -0.841 -1.093 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.362 0.453 -1.719 1.00 0.00 H new ATOM 878 N GLN B 24 11.566 1.955 -4.645 1.00 0.00 N ATOM 879 CA GLN B 24 12.446 2.285 -5.763 1.00 0.00 C ATOM 880 C GLN B 24 13.550 3.258 -5.344 1.00 0.00 C ATOM 881 O GLN B 24 14.656 3.211 -5.883 1.00 0.00 O ATOM 882 CB GLN B 24 11.627 2.848 -6.934 1.00 0.00 C ATOM 883 CG GLN B 24 10.971 4.184 -6.655 1.00 0.00 C ATOM 884 CD GLN B 24 9.928 4.544 -7.691 1.00 0.00 C ATOM 885 OE1 GLN B 24 10.110 5.681 -8.337 1.00 0.00 O flip ATOM 886 NE2 GLN B 24 8.960 3.811 -7.900 1.00 0.00 N flip ATOM 0 H GLN B 24 10.620 2.328 -4.729 1.00 0.00 H new ATOM 0 HA GLN B 24 12.935 1.368 -6.090 1.00 0.00 H new ATOM 0 HB2 GLN B 24 12.280 2.952 -7.801 1.00 0.00 H new ATOM 0 HB3 GLN B 24 10.855 2.127 -7.201 1.00 0.00 H new ATOM 0 HG2 GLN B 24 10.506 4.158 -5.669 1.00 0.00 H new ATOM 0 HG3 GLN B 24 11.734 4.961 -6.627 1.00 0.00 H new ATOM 0 HE21 GLN B 24 8.857 2.940 -7.378 1.00 0.00 H new ATOM 0 HE22 GLN B 24 8.261 4.075 -8.595 1.00 0.00 H new ATOM 895 N ALA B 25 13.257 4.120 -4.378 1.00 0.00 N ATOM 896 CA ALA B 25 14.241 5.079 -3.891 1.00 0.00 C ATOM 897 C ALA B 25 15.232 4.391 -2.960 1.00 0.00 C ATOM 898 O ALA B 25 16.441 4.599 -3.059 1.00 0.00 O ATOM 899 CB ALA B 25 13.559 6.238 -3.179 1.00 0.00 C ATOM 0 H ALA B 25 12.349 4.175 -3.917 1.00 0.00 H new ATOM 0 HA ALA B 25 14.785 5.479 -4.747 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.313 6.941 -2.824 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.887 6.745 -3.871 1.00 0.00 H new ATOM 0 HB3 ALA B 25 12.988 5.859 -2.331 1.00 0.00 H new ATOM 905 N LEU B 26 14.711 3.559 -2.067 1.00 0.00 N ATOM 906 CA LEU B 26 15.536 2.824 -1.122 1.00 0.00 C ATOM 907 C LEU B 26 16.478 1.889 -1.864 1.00 0.00 C ATOM 908 O LEU B 26 17.651 1.800 -1.529 1.00 0.00 O ATOM 909 CB LEU B 26 14.668 2.015 -0.157 1.00 0.00 C ATOM 910 CG LEU B 26 13.747 2.828 0.756 1.00 0.00 C ATOM 911 CD1 LEU B 26 12.833 1.902 1.539 1.00 0.00 C ATOM 912 CD2 LEU B 26 14.554 3.697 1.704 1.00 0.00 C ATOM 0 H LEU B 26 13.711 3.377 -1.979 1.00 0.00 H new ATOM 0 HA LEU B 26 16.119 3.545 -0.549 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.055 1.327 -0.740 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.323 1.407 0.468 1.00 0.00 H new ATOM 0 HG LEU B 26 13.137 3.481 0.132 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.183 2.493 2.185 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.225 1.320 0.846 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.434 1.228 2.149 1.00 0.00 H new ATOM 0 HD21 LEU B 26 13.877 4.265 2.342 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.192 3.066 2.323 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.173 4.385 1.129 1.00 0.00 H new ATOM 924 N ARG B 27 15.957 1.203 -2.879 1.00 0.00 N ATOM 925 CA ARG B 27 16.764 0.285 -3.671 1.00 0.00 C ATOM 926 C ARG B 27 17.850 1.033 -4.434 1.00 0.00 C ATOM 927 O ARG B 27 18.923 0.493 -4.693 1.00 0.00 O ATOM 928 CB ARG B 27 15.874 -0.498 -4.631 1.00 0.00 C ATOM 929 CG ARG B 27 15.218 -1.693 -3.970 1.00 0.00 C ATOM 930 CD ARG B 27 14.086 -2.250 -4.806 1.00 0.00 C ATOM 931 NE ARG B 27 13.642 -3.560 -4.318 1.00 0.00 N ATOM 932 CZ ARG B 27 14.389 -4.668 -4.356 1.00 0.00 C ATOM 933 NH1 ARG B 27 15.565 -4.668 -4.971 1.00 0.00 N ATOM 934 NH2 ARG B 27 13.941 -5.788 -3.806 1.00 0.00 N ATOM 0 H ARG B 27 14.981 1.267 -3.170 1.00 0.00 H new ATOM 0 HA ARG B 27 17.254 -0.416 -2.995 1.00 0.00 H new ATOM 0 HB2 ARG B 27 15.103 0.163 -5.027 1.00 0.00 H new ATOM 0 HB3 ARG B 27 16.469 -0.837 -5.479 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.964 -2.471 -3.804 1.00 0.00 H new ATOM 0 HG3 ARG B 27 14.837 -1.403 -2.991 1.00 0.00 H new ATOM 0 HD2 ARG B 27 13.247 -1.554 -4.792 1.00 0.00 H new ATOM 0 HD3 ARG B 27 14.410 -2.339 -5.843 1.00 0.00 H new ATOM 0 HE ARG B 27 12.704 -3.630 -3.925 1.00 0.00 H new ATOM 0 HH11 ARG B 27 15.906 -3.818 -5.420 1.00 0.00 H new ATOM 0 HH12 ARG B 27 16.128 -5.518 -4.995 1.00 0.00 H new ATOM 0 HH21 ARG B 27 13.027 -5.804 -3.354 1.00 0.00 H new ATOM 0 HH22 ARG B 27 14.511 -6.634 -3.835 1.00 0.00 H new ATOM 948 N HIS B 28 17.570 2.280 -4.777 1.00 0.00 N ATOM 949 CA HIS B 28 18.526 3.109 -5.495 1.00 0.00 C ATOM 950 C HIS B 28 19.607 3.608 -4.531 1.00 0.00 C ATOM 951 O HIS B 28 20.798 3.607 -4.850 1.00 0.00 O ATOM 952 CB HIS B 28 17.795 4.293 -6.136 1.00 0.00 C ATOM 953 CG HIS B 28 18.611 5.080 -7.125 1.00 0.00 C ATOM 954 ND1 HIS B 28 18.097 6.105 -7.889 1.00 0.00 N ATOM 955 CD2 HIS B 28 19.922 4.984 -7.463 1.00 0.00 C ATOM 956 CE1 HIS B 28 19.085 6.590 -8.650 1.00 0.00 C ATOM 957 NE2 HIS B 28 20.216 5.945 -8.430 1.00 0.00 N ATOM 0 H HIS B 28 16.685 2.742 -4.569 1.00 0.00 H new ATOM 0 HA HIS B 28 19.003 2.521 -6.279 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.902 3.921 -6.638 1.00 0.00 H new ATOM 0 HB3 HIS B 28 17.460 4.965 -5.346 1.00 0.00 H new ATOM 0 HD2 HIS B 28 20.625 4.276 -7.049 1.00 0.00 H new ATOM 0 HE1 HIS B 28 18.972 7.403 -9.352 1.00 0.00 H new ATOM 0 HE2 HIS B 28 21.118 6.115 -8.875 1.00 0.00 H new ATOM 965 N LYS B 29 19.174 4.036 -3.353 1.00 0.00 N ATOM 966 CA LYS B 29 20.078 4.549 -2.332 1.00 0.00 C ATOM 967 C LYS B 29 20.884 3.424 -1.687 1.00 0.00 C ATOM 968 O LYS B 29 22.102 3.526 -1.525 1.00 0.00 O ATOM 969 CB LYS B 29 19.272 5.291 -1.262 1.00 0.00 C ATOM 970 CG LYS B 29 20.121 5.915 -0.168 1.00 0.00 C ATOM 971 CD LYS B 29 19.259 6.566 0.902 1.00 0.00 C ATOM 972 CE LYS B 29 18.348 5.552 1.582 1.00 0.00 C ATOM 973 NZ LYS B 29 17.589 6.153 2.711 1.00 0.00 N ATOM 0 H LYS B 29 18.192 4.038 -3.079 1.00 0.00 H new ATOM 0 HA LYS B 29 20.779 5.234 -2.808 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.685 6.074 -1.742 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.566 4.596 -0.807 1.00 0.00 H new ATOM 0 HG2 LYS B 29 20.751 5.150 0.286 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.787 6.660 -0.603 1.00 0.00 H new ATOM 0 HD2 LYS B 29 19.899 7.039 1.647 1.00 0.00 H new ATOM 0 HD3 LYS B 29 18.655 7.355 0.453 1.00 0.00 H new ATOM 0 HE2 LYS B 29 17.649 5.145 0.851 1.00 0.00 H new ATOM 0 HE3 LYS B 29 18.945 4.718 1.950 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 16.982 5.429 3.146 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 18.255 6.518 3.421 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 16.999 6.933 2.357 1.00 0.00 H new