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: A 16 ASN : amide:sc= -0.676 K(o=-0.38,f=-0.91) USER MOD Set 1.2: B 16 ASN : amide:sc= 0.3 K(o=-0.38,f=-3.4!) USER MOD Set 2.1: A 4 GLN : amide:sc= -0.141 K(o=0.35,f=-3.3!) USER MOD Set 2.2: A 7 LYS NZ :NH3+ -172:sc= 0.493 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -116:sc= 0.0591 (180deg=-0.493) USER MOD Single : A 11 GLN : amide:sc= -1.76 K(o=-1.8,f=-0.12) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0.0498 X(o=0.05,f=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 GLU N :NH3+ 136:sc= 0.0062 (180deg=0) USER MOD Single : B 3 GLN : amide:sc= -0.189 K(o=-0.19,f=-4.6!) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 LYS NZ :NH3+ 158:sc= -0.105 (180deg=-0.473) USER MOD Single : B 10 GLN : amide:sc= -0.149 X(o=-0.15,f=-0.15) USER MOD Single : B 13 LYS NZ :NH3+ 150:sc= 0.0617 (180deg=-2.46!) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ 164:sc= 1.26 (180deg=1.16) USER MOD Single : B 21 GLN : amide:sc=-0.00317 X(o=-0.0032,f=0) USER MOD Single : B 22 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0109) USER MOD Single : B 24 GLN : amide:sc= -0.373 K(o=-0.37,f=-1.1) USER MOD Single : B 28 HIS : no HD1:sc= -0.214 X(o=-0.21,f=-0.0013) USER MOD Single : B 29 LYS NZ :NH3+ 163:sc= -0.0275 (180deg=-0.308) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -19.524 -2.613 -3.748 1.00 0.00 N ATOM 8 CA GLU A 1 -20.232 -3.151 -2.592 1.00 0.00 C ATOM 9 C GLU A 1 -19.339 -3.132 -1.350 1.00 0.00 C ATOM 10 O GLU A 1 -18.114 -3.100 -1.465 1.00 0.00 O ATOM 11 CB GLU A 1 -20.699 -4.581 -2.897 1.00 0.00 C ATOM 12 CG GLU A 1 -21.336 -5.294 -1.716 1.00 0.00 C ATOM 13 CD GLU A 1 -21.920 -6.640 -2.088 1.00 0.00 C ATOM 14 OE1 GLU A 1 -21.186 -7.473 -2.653 1.00 0.00 O ATOM 15 OE2 GLU A 1 -23.114 -6.870 -1.803 1.00 0.00 O ATOM 0 H1 GLU A 1 -19.995 -1.743 -4.070 1.00 0.00 H new ATOM 0 H2 GLU A 1 -18.541 -2.398 -3.484 1.00 0.00 H new ATOM 0 H3 GLU A 1 -19.530 -3.314 -4.516 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.101 -2.526 -2.388 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -21.416 -4.550 -3.718 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.845 -5.164 -3.242 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -20.589 -5.431 -0.934 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -22.122 -4.665 -1.299 1.00 0.00 H new ATOM 22 N VAL A 2 -19.961 -3.156 -0.169 1.00 0.00 N ATOM 23 CA VAL A 2 -19.236 -3.154 1.100 1.00 0.00 C ATOM 24 C VAL A 2 -18.177 -4.250 1.118 1.00 0.00 C ATOM 25 O VAL A 2 -17.012 -3.989 1.411 1.00 0.00 O ATOM 26 CB VAL A 2 -20.189 -3.357 2.298 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.423 -3.334 3.612 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.280 -2.302 2.303 1.00 0.00 C ATOM 0 H VAL A 2 -20.976 -3.177 -0.067 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.757 -2.179 1.192 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.656 -4.336 2.192 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -20.117 -3.479 4.440 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.682 -4.133 3.615 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -18.921 -2.373 3.724 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.939 -2.465 3.155 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.829 -1.312 2.377 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -21.856 -2.370 1.380 1.00 0.00 H new ATOM 38 N ALA A 3 -18.586 -5.472 0.789 1.00 0.00 N ATOM 39 CA ALA A 3 -17.668 -6.606 0.756 1.00 0.00 C ATOM 40 C ALA A 3 -16.510 -6.336 -0.195 1.00 0.00 C ATOM 41 O ALA A 3 -15.357 -6.619 0.116 1.00 0.00 O ATOM 42 CB ALA A 3 -18.399 -7.874 0.349 1.00 0.00 C ATOM 0 H ALA A 3 -19.548 -5.702 0.541 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.265 -6.744 1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.698 -8.708 0.330 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.192 -8.083 1.067 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.832 -7.742 -0.642 1.00 0.00 H new ATOM 48 N GLN A 4 -16.831 -5.762 -1.347 1.00 0.00 N ATOM 49 CA GLN A 4 -15.828 -5.424 -2.350 1.00 0.00 C ATOM 50 C GLN A 4 -14.825 -4.430 -1.787 1.00 0.00 C ATOM 51 O GLN A 4 -13.615 -4.577 -1.957 1.00 0.00 O ATOM 52 CB GLN A 4 -16.501 -4.825 -3.575 1.00 0.00 C ATOM 53 CG GLN A 4 -17.480 -5.766 -4.259 1.00 0.00 C ATOM 54 CD GLN A 4 -16.811 -7.011 -4.814 1.00 0.00 C ATOM 55 OE1 GLN A 4 -16.300 -7.847 -4.068 1.00 0.00 O ATOM 56 NE2 GLN A 4 -16.794 -7.132 -6.132 1.00 0.00 N ATOM 0 H GLN A 4 -17.786 -5.519 -1.612 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.302 -6.336 -2.632 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -17.029 -3.918 -3.281 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.734 -4.530 -4.291 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.251 -6.060 -3.547 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -17.980 -5.236 -5.070 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -17.229 -6.417 -6.715 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -16.346 -7.940 -6.564 1.00 0.00 H new ATOM 65 N LEU A 5 -15.349 -3.422 -1.109 1.00 0.00 N ATOM 66 CA LEU A 5 -14.530 -2.393 -0.497 1.00 0.00 C ATOM 67 C LEU A 5 -13.683 -2.987 0.621 1.00 0.00 C ATOM 68 O LEU A 5 -12.528 -2.610 0.794 1.00 0.00 O ATOM 69 CB LEU A 5 -15.418 -1.272 0.028 1.00 0.00 C ATOM 70 CG LEU A 5 -16.006 -0.350 -1.043 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.990 0.623 -0.417 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.899 0.408 -1.771 1.00 0.00 C ATOM 0 H LEU A 5 -16.351 -3.296 -0.969 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.855 -1.978 -1.246 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.238 -1.714 0.594 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.839 -0.668 0.726 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.536 -0.964 -1.772 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.401 1.273 -1.190 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.799 0.068 0.058 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.478 1.228 0.331 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.339 1.057 -2.528 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.340 1.012 -1.056 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.226 -0.303 -2.250 1.00 0.00 H new ATOM 84 N GLU A 6 -14.251 -3.939 1.357 1.00 0.00 N ATOM 85 CA GLU A 6 -13.525 -4.605 2.431 1.00 0.00 C ATOM 86 C GLU A 6 -12.328 -5.343 1.849 1.00 0.00 C ATOM 87 O GLU A 6 -11.238 -5.334 2.425 1.00 0.00 O ATOM 88 CB GLU A 6 -14.429 -5.582 3.185 1.00 0.00 C ATOM 89 CG GLU A 6 -15.424 -4.910 4.120 1.00 0.00 C ATOM 90 CD GLU A 6 -14.759 -4.240 5.310 1.00 0.00 C ATOM 91 OE1 GLU A 6 -13.514 -4.273 5.407 1.00 0.00 O ATOM 92 OE2 GLU A 6 -15.483 -3.684 6.163 1.00 0.00 O ATOM 0 H GLU A 6 -15.209 -4.265 1.229 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.183 -3.851 3.140 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -14.977 -6.186 2.462 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.806 -6.264 3.764 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.993 -4.166 3.562 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -16.136 -5.653 4.479 1.00 0.00 H new ATOM 99 N LYS A 7 -12.536 -5.956 0.683 1.00 0.00 N ATOM 100 CA LYS A 7 -11.475 -6.678 -0.012 1.00 0.00 C ATOM 101 C LYS A 7 -10.419 -5.692 -0.491 1.00 0.00 C ATOM 102 O LYS A 7 -9.226 -5.977 -0.463 1.00 0.00 O ATOM 103 CB LYS A 7 -12.044 -7.457 -1.200 1.00 0.00 C ATOM 104 CG LYS A 7 -13.080 -8.493 -0.804 1.00 0.00 C ATOM 105 CD LYS A 7 -13.797 -9.056 -2.016 1.00 0.00 C ATOM 106 CE LYS A 7 -14.910 -10.008 -1.610 1.00 0.00 C ATOM 107 NZ LYS A 7 -15.663 -10.511 -2.786 1.00 0.00 N ATOM 0 H LYS A 7 -13.434 -5.965 0.200 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.020 -7.389 0.678 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.493 -6.755 -1.903 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.227 -7.953 -1.724 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -12.596 -9.303 -0.258 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.806 -8.042 -0.128 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.212 -8.239 -2.607 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -13.083 -9.579 -2.652 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -14.486 -10.850 -1.063 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -15.594 -9.499 -0.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.494 -11.047 -2.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.974 -9.708 -3.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -15.049 -11.132 -3.352 1.00 0.00 H new ATOM 121 N GLU A 8 -10.880 -4.517 -0.906 1.00 0.00 N ATOM 122 CA GLU A 8 -10.001 -3.456 -1.369 1.00 0.00 C ATOM 123 C GLU A 8 -9.186 -2.913 -0.197 1.00 0.00 C ATOM 124 O GLU A 8 -7.982 -2.665 -0.317 1.00 0.00 O ATOM 125 CB GLU A 8 -10.838 -2.353 -2.024 1.00 0.00 C ATOM 126 CG GLU A 8 -10.072 -1.089 -2.369 1.00 0.00 C ATOM 127 CD GLU A 8 -8.932 -1.310 -3.343 1.00 0.00 C ATOM 128 OE1 GLU A 8 -8.721 -2.451 -3.788 1.00 0.00 O ATOM 129 OE2 GLU A 8 -8.233 -0.328 -3.662 1.00 0.00 O ATOM 0 H GLU A 8 -11.871 -4.276 -0.930 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.305 -3.846 -2.111 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.285 -2.749 -2.935 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.657 -2.092 -1.354 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.763 -0.361 -2.793 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.675 -0.655 -1.452 1.00 0.00 H new ATOM 136 N VAL A 9 -9.845 -2.764 0.945 1.00 0.00 N ATOM 137 CA VAL A 9 -9.184 -2.294 2.150 1.00 0.00 C ATOM 138 C VAL A 9 -8.157 -3.329 2.583 1.00 0.00 C ATOM 139 O VAL A 9 -7.015 -2.997 2.884 1.00 0.00 O ATOM 140 CB VAL A 9 -10.191 -2.029 3.297 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.472 -1.808 4.619 1.00 0.00 C ATOM 142 CG2 VAL A 9 -11.067 -0.827 2.976 1.00 0.00 C ATOM 0 H VAL A 9 -10.839 -2.963 1.059 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.695 -1.346 1.927 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.823 -2.912 3.392 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.204 -1.624 5.405 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.887 -2.694 4.868 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.809 -0.947 4.533 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.767 -0.658 3.794 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.441 0.056 2.846 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.622 -1.016 2.057 1.00 0.00 H new ATOM 152 N ALA A 10 -8.568 -4.592 2.566 1.00 0.00 N ATOM 153 CA ALA A 10 -7.689 -5.696 2.926 1.00 0.00 C ATOM 154 C ALA A 10 -6.545 -5.817 1.924 1.00 0.00 C ATOM 155 O ALA A 10 -5.464 -6.295 2.257 1.00 0.00 O ATOM 156 CB ALA A 10 -8.472 -6.999 2.999 1.00 0.00 C ATOM 0 H ALA A 10 -9.512 -4.877 2.305 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.266 -5.492 3.910 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.799 -7.813 3.269 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.256 -6.911 3.751 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.923 -7.208 2.029 1.00 0.00 H new ATOM 162 N GLN A 11 -6.793 -5.364 0.701 1.00 0.00 N ATOM 163 CA GLN A 11 -5.790 -5.396 -0.348 1.00 0.00 C ATOM 164 C GLN A 11 -4.700 -4.396 -0.011 1.00 0.00 C ATOM 165 O GLN A 11 -3.513 -4.724 0.018 1.00 0.00 O ATOM 166 CB GLN A 11 -6.414 -5.040 -1.700 1.00 0.00 C ATOM 167 CG GLN A 11 -5.515 -5.336 -2.888 1.00 0.00 C ATOM 168 CD GLN A 11 -5.305 -6.822 -3.120 1.00 0.00 C ATOM 169 OE1 GLN A 11 -4.413 -7.221 -3.866 1.00 0.00 O ATOM 170 NE2 GLN A 11 -6.138 -7.654 -2.509 1.00 0.00 N ATOM 0 H GLN A 11 -7.688 -4.968 0.413 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.372 -6.400 -0.416 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.347 -5.592 -1.816 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.669 -3.980 -1.704 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.949 -4.892 -3.784 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.548 -4.858 -2.732 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.867 -7.288 -1.897 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.050 -8.660 -2.652 1.00 0.00 H new ATOM 179 N ALA A 12 -5.129 -3.175 0.273 1.00 0.00 N ATOM 180 CA ALA A 12 -4.214 -2.112 0.638 1.00 0.00 C ATOM 181 C ALA A 12 -3.517 -2.450 1.942 1.00 0.00 C ATOM 182 O ALA A 12 -2.327 -2.205 2.093 1.00 0.00 O ATOM 183 CB ALA A 12 -4.941 -0.787 0.747 1.00 0.00 C ATOM 0 H ALA A 12 -6.111 -2.898 0.256 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.463 -2.018 -0.146 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.233 -0.005 1.022 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.397 -0.542 -0.212 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.716 -0.859 1.510 1.00 0.00 H new ATOM 189 N GLU A 13 -4.272 -3.036 2.867 1.00 0.00 N ATOM 190 CA GLU A 13 -3.744 -3.447 4.160 1.00 0.00 C ATOM 191 C GLU A 13 -2.643 -4.484 3.976 1.00 0.00 C ATOM 192 O GLU A 13 -1.596 -4.410 4.621 1.00 0.00 O ATOM 193 CB GLU A 13 -4.869 -4.020 5.025 1.00 0.00 C ATOM 194 CG GLU A 13 -5.720 -2.965 5.709 1.00 0.00 C ATOM 195 CD GLU A 13 -5.018 -2.307 6.880 1.00 0.00 C ATOM 196 OE1 GLU A 13 -3.909 -2.754 7.248 1.00 0.00 O ATOM 197 OE2 GLU A 13 -5.581 -1.354 7.454 1.00 0.00 O ATOM 0 H GLU A 13 -5.264 -3.238 2.740 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.321 -2.576 4.660 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.511 -4.642 4.402 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.434 -4.670 5.784 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.996 -2.201 4.982 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.646 -3.423 6.058 1.00 0.00 H new ATOM 204 N ALA A 14 -2.878 -5.436 3.075 1.00 0.00 N ATOM 205 CA ALA A 14 -1.904 -6.478 2.787 1.00 0.00 C ATOM 206 C ALA A 14 -0.632 -5.857 2.229 1.00 0.00 C ATOM 207 O ALA A 14 0.470 -6.167 2.681 1.00 0.00 O ATOM 208 CB ALA A 14 -2.473 -7.496 1.810 1.00 0.00 C ATOM 0 H ALA A 14 -3.739 -5.504 2.532 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.667 -6.999 3.715 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.727 -8.265 1.610 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.362 -7.956 2.241 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.738 -6.997 0.878 1.00 0.00 H new ATOM 214 N GLU A 15 -0.796 -4.956 1.264 1.00 0.00 N ATOM 215 CA GLU A 15 0.340 -4.264 0.670 1.00 0.00 C ATOM 216 C GLU A 15 1.049 -3.441 1.729 1.00 0.00 C ATOM 217 O GLU A 15 2.261 -3.513 1.872 1.00 0.00 O ATOM 218 CB GLU A 15 -0.103 -3.332 -0.459 1.00 0.00 C ATOM 219 CG GLU A 15 -0.486 -4.036 -1.743 1.00 0.00 C ATOM 220 CD GLU A 15 -0.879 -3.051 -2.824 1.00 0.00 C ATOM 221 OE1 GLU A 15 -0.029 -2.216 -3.204 1.00 0.00 O ATOM 222 OE2 GLU A 15 -2.039 -3.088 -3.283 1.00 0.00 O ATOM 0 H GLU A 15 -1.702 -4.690 0.879 1.00 0.00 H new ATOM 0 HA GLU A 15 1.011 -5.019 0.260 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.954 -2.744 -0.115 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.704 -2.631 -0.671 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.351 -4.642 -2.090 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.315 -4.717 -1.552 1.00 0.00 H new ATOM 229 N ASN A 16 0.264 -2.661 2.459 1.00 0.00 N ATOM 230 CA ASN A 16 0.764 -1.793 3.521 1.00 0.00 C ATOM 231 C ASN A 16 1.639 -2.579 4.489 1.00 0.00 C ATOM 232 O ASN A 16 2.753 -2.165 4.807 1.00 0.00 O ATOM 233 CB ASN A 16 -0.421 -1.164 4.262 1.00 0.00 C ATOM 234 CG ASN A 16 -0.044 0.024 5.124 1.00 0.00 C ATOM 235 OD1 ASN A 16 0.704 -0.101 6.092 1.00 0.00 O ATOM 236 ND2 ASN A 16 -0.576 1.188 4.779 1.00 0.00 N ATOM 0 H ASN A 16 -0.747 -2.611 2.331 1.00 0.00 H new ATOM 0 HA ASN A 16 1.374 -1.004 3.080 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.168 -0.849 3.533 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.889 -1.922 4.890 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.370 2.025 5.324 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.192 1.247 3.968 1.00 0.00 H new ATOM 243 N TYR A 17 1.130 -3.727 4.927 1.00 0.00 N ATOM 244 CA TYR A 17 1.857 -4.603 5.840 1.00 0.00 C ATOM 245 C TYR A 17 3.208 -4.981 5.237 1.00 0.00 C ATOM 246 O TYR A 17 4.231 -4.993 5.923 1.00 0.00 O ATOM 247 CB TYR A 17 1.023 -5.867 6.112 1.00 0.00 C ATOM 248 CG TYR A 17 1.621 -6.829 7.126 1.00 0.00 C ATOM 249 CD1 TYR A 17 2.696 -7.650 6.800 1.00 0.00 C ATOM 250 CD2 TYR A 17 1.098 -6.918 8.411 1.00 0.00 C ATOM 251 CE1 TYR A 17 3.230 -8.529 7.724 1.00 0.00 C ATOM 252 CE2 TYR A 17 1.631 -7.793 9.341 1.00 0.00 C ATOM 253 CZ TYR A 17 2.694 -8.596 8.992 1.00 0.00 C ATOM 254 OH TYR A 17 3.220 -9.472 9.911 1.00 0.00 O ATOM 0 H TYR A 17 0.209 -4.074 4.661 1.00 0.00 H new ATOM 0 HA TYR A 17 2.030 -4.080 6.781 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.036 -5.564 6.460 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.880 -6.398 5.171 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.121 -7.600 5.808 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.261 -6.294 8.688 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.063 -9.160 7.453 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.215 -7.846 10.336 1.00 0.00 H new ATOM 0 HH TYR A 17 2.729 -9.394 10.756 1.00 0.00 H new ATOM 264 N GLN A 18 3.198 -5.281 3.945 1.00 0.00 N ATOM 265 CA GLN A 18 4.409 -5.661 3.232 1.00 0.00 C ATOM 266 C GLN A 18 5.351 -4.475 3.068 1.00 0.00 C ATOM 267 O GLN A 18 6.558 -4.621 3.210 1.00 0.00 O ATOM 268 CB GLN A 18 4.057 -6.234 1.861 1.00 0.00 C ATOM 269 CG GLN A 18 3.229 -7.505 1.931 1.00 0.00 C ATOM 270 CD GLN A 18 2.732 -7.953 0.572 1.00 0.00 C ATOM 271 OE1 GLN A 18 3.518 -8.273 -0.317 1.00 0.00 O ATOM 272 NE2 GLN A 18 1.422 -7.970 0.406 1.00 0.00 N ATOM 0 H GLN A 18 2.358 -5.268 3.366 1.00 0.00 H new ATOM 0 HA GLN A 18 4.918 -6.422 3.823 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.509 -5.483 1.292 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.977 -6.439 1.314 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.828 -8.300 2.375 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.376 -7.343 2.590 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.807 -7.696 1.172 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.025 -8.257 -0.489 1.00 0.00 H new ATOM 281 N LEU A 19 4.796 -3.309 2.762 1.00 0.00 N ATOM 282 CA LEU A 19 5.597 -2.102 2.566 1.00 0.00 C ATOM 283 C LEU A 19 6.335 -1.729 3.844 1.00 0.00 C ATOM 284 O LEU A 19 7.546 -1.524 3.826 1.00 0.00 O ATOM 285 CB LEU A 19 4.722 -0.924 2.125 1.00 0.00 C ATOM 286 CG LEU A 19 3.727 -1.201 0.996 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.109 0.101 0.527 1.00 0.00 C ATOM 288 CD2 LEU A 19 4.385 -1.916 -0.173 1.00 0.00 C ATOM 0 H LEU A 19 3.792 -3.171 2.643 1.00 0.00 H new ATOM 0 HA LEU A 19 6.322 -2.317 1.781 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.165 -0.569 2.992 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.377 -0.111 1.812 1.00 0.00 H new ATOM 0 HG LEU A 19 2.950 -1.857 1.388 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.401 -0.101 -0.277 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.588 0.577 1.358 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.893 0.765 0.162 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.645 -2.094 -0.953 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.190 -1.298 -0.571 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.792 -2.869 0.166 1.00 0.00 H new ATOM 300 N GLU A 20 5.602 -1.648 4.950 1.00 0.00 N ATOM 301 CA GLU A 20 6.195 -1.299 6.239 1.00 0.00 C ATOM 302 C GLU A 20 7.266 -2.314 6.623 1.00 0.00 C ATOM 303 O GLU A 20 8.338 -1.951 7.118 1.00 0.00 O ATOM 304 CB GLU A 20 5.116 -1.244 7.325 1.00 0.00 C ATOM 305 CG GLU A 20 3.978 -0.285 7.010 1.00 0.00 C ATOM 306 CD GLU A 20 4.361 1.174 7.162 1.00 0.00 C ATOM 307 OE1 GLU A 20 5.432 1.466 7.733 1.00 0.00 O ATOM 308 OE2 GLU A 20 3.573 2.044 6.739 1.00 0.00 O ATOM 0 H GLU A 20 4.597 -1.819 4.981 1.00 0.00 H new ATOM 0 HA GLU A 20 6.657 -0.316 6.150 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.707 -2.244 7.469 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.577 -0.949 8.268 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.638 -0.459 5.989 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.137 -0.503 7.668 1.00 0.00 H new ATOM 315 N GLN A 21 6.975 -3.585 6.381 1.00 0.00 N ATOM 316 CA GLN A 21 7.912 -4.653 6.694 1.00 0.00 C ATOM 317 C GLN A 21 9.126 -4.573 5.773 1.00 0.00 C ATOM 318 O GLN A 21 10.260 -4.783 6.204 1.00 0.00 O ATOM 319 CB GLN A 21 7.231 -6.016 6.566 1.00 0.00 C ATOM 320 CG GLN A 21 8.010 -7.147 7.210 1.00 0.00 C ATOM 321 CD GLN A 21 7.217 -8.433 7.270 1.00 0.00 C ATOM 322 OE1 GLN A 21 6.932 -9.058 6.245 1.00 0.00 O ATOM 323 NE2 GLN A 21 6.835 -8.828 8.472 1.00 0.00 N ATOM 0 H GLN A 21 6.097 -3.901 5.969 1.00 0.00 H new ATOM 0 HA GLN A 21 8.247 -4.533 7.724 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.242 -5.963 7.020 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.085 -6.242 5.510 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.929 -7.316 6.650 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.301 -6.855 8.219 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.092 -8.282 9.294 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.283 -9.679 8.578 1.00 0.00 H new ATOM 332 N GLU A 22 8.878 -4.250 4.506 1.00 0.00 N ATOM 333 CA GLU A 22 9.940 -4.125 3.520 1.00 0.00 C ATOM 334 C GLU A 22 10.840 -2.954 3.878 1.00 0.00 C ATOM 335 O GLU A 22 12.060 -3.053 3.793 1.00 0.00 O ATOM 336 CB GLU A 22 9.356 -3.952 2.114 1.00 0.00 C ATOM 337 CG GLU A 22 10.400 -3.992 1.012 1.00 0.00 C ATOM 338 CD GLU A 22 9.870 -4.601 -0.269 1.00 0.00 C ATOM 339 OE1 GLU A 22 9.299 -5.710 -0.214 1.00 0.00 O ATOM 340 OE2 GLU A 22 10.037 -3.989 -1.345 1.00 0.00 O ATOM 0 H GLU A 22 7.943 -4.070 4.140 1.00 0.00 H new ATOM 0 HA GLU A 22 10.535 -5.039 3.525 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.622 -4.737 1.936 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.825 -3.002 2.065 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.750 -2.979 0.811 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.262 -4.565 1.353 1.00 0.00 H new ATOM 347 N VAL A 23 10.230 -1.854 4.319 1.00 0.00 N ATOM 348 CA VAL A 23 10.984 -0.680 4.730 1.00 0.00 C ATOM 349 C VAL A 23 11.916 -1.043 5.874 1.00 0.00 C ATOM 350 O VAL A 23 13.104 -0.711 5.856 1.00 0.00 O ATOM 351 CB VAL A 23 10.058 0.474 5.169 1.00 0.00 C ATOM 352 CG1 VAL A 23 10.846 1.557 5.896 1.00 0.00 C ATOM 353 CG2 VAL A 23 9.340 1.057 3.963 1.00 0.00 C ATOM 0 H VAL A 23 9.218 -1.756 4.399 1.00 0.00 H new ATOM 0 HA VAL A 23 11.560 -0.340 3.869 1.00 0.00 H new ATOM 0 HB VAL A 23 9.316 0.075 5.861 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.171 2.359 6.195 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.318 1.131 6.781 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.613 1.957 5.232 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.690 1.870 4.285 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.073 1.438 3.252 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.742 0.281 3.486 1.00 0.00 H new ATOM 363 N ALA A 24 11.374 -1.752 6.858 1.00 0.00 N ATOM 364 CA ALA A 24 12.157 -2.183 8.001 1.00 0.00 C ATOM 365 C ALA A 24 13.270 -3.117 7.548 1.00 0.00 C ATOM 366 O ALA A 24 14.401 -3.033 8.023 1.00 0.00 O ATOM 367 CB ALA A 24 11.273 -2.872 9.027 1.00 0.00 C ATOM 0 H ALA A 24 10.395 -2.038 6.883 1.00 0.00 H new ATOM 0 HA ALA A 24 12.602 -1.305 8.469 1.00 0.00 H new ATOM 0 HB1 ALA A 24 11.879 -3.188 9.876 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.503 -2.179 9.368 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.801 -3.744 8.574 1.00 0.00 H new ATOM 373 N GLN A 25 12.934 -3.995 6.608 1.00 0.00 N ATOM 374 CA GLN A 25 13.891 -4.942 6.061 1.00 0.00 C ATOM 375 C GLN A 25 15.029 -4.209 5.370 1.00 0.00 C ATOM 376 O GLN A 25 16.191 -4.518 5.596 1.00 0.00 O ATOM 377 CB GLN A 25 13.208 -5.893 5.075 1.00 0.00 C ATOM 378 CG GLN A 25 14.140 -6.943 4.487 1.00 0.00 C ATOM 379 CD GLN A 25 13.426 -7.894 3.549 1.00 0.00 C ATOM 380 OE1 GLN A 25 12.496 -8.596 3.946 1.00 0.00 O ATOM 381 NE2 GLN A 25 13.854 -7.929 2.297 1.00 0.00 N ATOM 0 H GLN A 25 11.998 -4.068 6.209 1.00 0.00 H new ATOM 0 HA GLN A 25 14.297 -5.527 6.886 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.384 -6.395 5.581 1.00 0.00 H new ATOM 0 HB3 GLN A 25 12.775 -5.309 4.263 1.00 0.00 H new ATOM 0 HG2 GLN A 25 14.948 -6.447 3.950 1.00 0.00 H new ATOM 0 HG3 GLN A 25 14.598 -7.512 5.296 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.628 -7.332 2.006 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.410 -8.553 1.623 1.00 0.00 H new ATOM 390 N LEU A 26 14.692 -3.232 4.532 1.00 0.00 N ATOM 391 CA LEU A 26 15.706 -2.460 3.817 1.00 0.00 C ATOM 392 C LEU A 26 16.635 -1.773 4.807 1.00 0.00 C ATOM 393 O LEU A 26 17.855 -1.834 4.663 1.00 0.00 O ATOM 394 CB LEU A 26 15.067 -1.438 2.868 1.00 0.00 C ATOM 395 CG LEU A 26 14.121 -2.034 1.818 1.00 0.00 C ATOM 396 CD1 LEU A 26 13.703 -0.981 0.805 1.00 0.00 C ATOM 397 CD2 LEU A 26 14.772 -3.211 1.112 1.00 0.00 C ATOM 0 H LEU A 26 13.730 -2.957 4.332 1.00 0.00 H new ATOM 0 HA LEU A 26 16.290 -3.149 3.207 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.515 -0.709 3.461 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.861 -0.895 2.354 1.00 0.00 H new ATOM 0 HG LEU A 26 13.229 -2.389 2.335 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.033 -1.428 0.071 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.190 -0.167 1.317 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.587 -0.592 0.299 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.083 -3.618 0.372 1.00 0.00 H new ATOM 0 HD22 LEU A 26 15.683 -2.878 0.615 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.017 -3.983 1.842 1.00 0.00 H new ATOM 409 N GLU A 27 16.059 -1.145 5.828 1.00 0.00 N ATOM 410 CA GLU A 27 16.847 -0.480 6.859 1.00 0.00 C ATOM 411 C GLU A 27 17.763 -1.486 7.558 1.00 0.00 C ATOM 412 O GLU A 27 18.948 -1.225 7.780 1.00 0.00 O ATOM 413 CB GLU A 27 15.919 0.173 7.887 1.00 0.00 C ATOM 414 CG GLU A 27 15.142 1.357 7.341 1.00 0.00 C ATOM 415 CD GLU A 27 16.009 2.587 7.159 1.00 0.00 C ATOM 416 OE1 GLU A 27 17.023 2.510 6.439 1.00 0.00 O ATOM 417 OE2 GLU A 27 15.675 3.641 7.742 1.00 0.00 O ATOM 0 H GLU A 27 15.050 -1.083 5.963 1.00 0.00 H new ATOM 0 HA GLU A 27 17.460 0.289 6.388 1.00 0.00 H new ATOM 0 HB2 GLU A 27 15.215 -0.574 8.255 1.00 0.00 H new ATOM 0 HB3 GLU A 27 16.511 0.501 8.741 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.697 1.085 6.384 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.321 1.592 8.018 1.00 0.00 H new ATOM 483 N GLU B 1 -19.588 0.528 6.494 1.00 0.00 N ATOM 484 CA GLU B 1 -20.157 1.594 5.685 1.00 0.00 C ATOM 485 C GLU B 1 -19.348 1.785 4.407 1.00 0.00 C ATOM 486 O GLU B 1 -18.117 1.821 4.445 1.00 0.00 O ATOM 487 CB GLU B 1 -20.200 2.897 6.481 1.00 0.00 C ATOM 488 CG GLU B 1 -20.822 4.056 5.720 1.00 0.00 C ATOM 489 CD GLU B 1 -20.705 5.368 6.462 1.00 0.00 C ATOM 490 OE1 GLU B 1 -19.566 5.799 6.736 1.00 0.00 O ATOM 491 OE2 GLU B 1 -21.747 5.981 6.771 1.00 0.00 O ATOM 0 H1 GLU B 1 -19.559 0.826 7.490 1.00 0.00 H new ATOM 0 H2 GLU B 1 -20.175 -0.326 6.405 1.00 0.00 H new ATOM 0 H3 GLU B 1 -18.623 0.321 6.166 1.00 0.00 H new ATOM 0 HA GLU B 1 -21.175 1.315 5.413 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -20.763 2.733 7.400 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -19.185 3.168 6.773 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -20.339 4.148 4.747 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -21.874 3.841 5.534 1.00 0.00 H new ATOM 498 N VAL B 2 -20.049 1.915 3.286 1.00 0.00 N ATOM 499 CA VAL B 2 -19.410 2.115 1.989 1.00 0.00 C ATOM 500 C VAL B 2 -18.554 3.378 2.013 1.00 0.00 C ATOM 501 O VAL B 2 -17.364 3.335 1.699 1.00 0.00 O ATOM 502 CB VAL B 2 -20.454 2.214 0.849 1.00 0.00 C ATOM 503 CG1 VAL B 2 -19.813 2.668 -0.456 1.00 0.00 C ATOM 504 CG2 VAL B 2 -21.153 0.878 0.657 1.00 0.00 C ATOM 0 H VAL B 2 -21.068 1.885 3.249 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.778 1.249 1.796 1.00 0.00 H new ATOM 0 HB VAL B 2 -21.192 2.963 1.136 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.574 2.727 -1.234 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -19.360 3.650 -0.317 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -19.045 1.953 -0.752 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.884 0.962 -0.147 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.417 0.116 0.400 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.660 0.597 1.580 1.00 0.00 H new ATOM 514 N GLN B 3 -19.167 4.489 2.406 1.00 0.00 N ATOM 515 CA GLN B 3 -18.474 5.769 2.495 1.00 0.00 C ATOM 516 C GLN B 3 -17.249 5.635 3.401 1.00 0.00 C ATOM 517 O GLN B 3 -16.160 6.116 3.083 1.00 0.00 O ATOM 518 CB GLN B 3 -19.424 6.831 3.060 1.00 0.00 C ATOM 519 CG GLN B 3 -19.408 8.161 2.319 1.00 0.00 C ATOM 520 CD GLN B 3 -18.028 8.773 2.205 1.00 0.00 C ATOM 521 OE1 GLN B 3 -17.189 8.307 1.436 1.00 0.00 O ATOM 522 NE2 GLN B 3 -17.782 9.819 2.976 1.00 0.00 N ATOM 0 H GLN B 3 -20.151 4.528 2.670 1.00 0.00 H new ATOM 0 HA GLN B 3 -18.149 6.071 1.499 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -20.439 6.435 3.045 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -19.167 7.010 4.104 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -19.816 8.015 1.319 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -20.066 8.862 2.833 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -18.506 10.174 3.600 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -16.868 10.271 2.946 1.00 0.00 H new ATOM 531 N ALA B 4 -17.449 4.963 4.525 1.00 0.00 N ATOM 532 CA ALA B 4 -16.394 4.734 5.501 1.00 0.00 C ATOM 533 C ALA B 4 -15.223 3.969 4.888 1.00 0.00 C ATOM 534 O ALA B 4 -14.060 4.328 5.083 1.00 0.00 O ATOM 535 CB ALA B 4 -16.956 3.957 6.680 1.00 0.00 C ATOM 0 H ALA B 4 -18.349 4.560 4.786 1.00 0.00 H new ATOM 0 HA ALA B 4 -16.023 5.702 5.837 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -16.167 3.785 7.412 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -17.761 4.529 7.142 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -17.344 2.999 6.333 1.00 0.00 H new ATOM 541 N LEU B 5 -15.540 2.909 4.157 1.00 0.00 N ATOM 542 CA LEU B 5 -14.525 2.076 3.524 1.00 0.00 C ATOM 543 C LEU B 5 -13.801 2.821 2.412 1.00 0.00 C ATOM 544 O LEU B 5 -12.605 2.626 2.214 1.00 0.00 O ATOM 545 CB LEU B 5 -15.158 0.796 2.984 1.00 0.00 C ATOM 546 CG LEU B 5 -15.685 -0.156 4.055 1.00 0.00 C ATOM 547 CD1 LEU B 5 -16.404 -1.332 3.419 1.00 0.00 C ATOM 548 CD2 LEU B 5 -14.545 -0.640 4.938 1.00 0.00 C ATOM 0 H LEU B 5 -16.498 2.604 3.987 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.785 1.817 4.281 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -15.980 1.065 2.320 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.420 0.269 2.380 1.00 0.00 H new ATOM 0 HG LEU B 5 -16.400 0.384 4.676 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.772 -1.999 4.199 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -17.244 -0.968 2.827 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.713 -1.875 2.774 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -14.935 -1.318 5.697 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.809 -1.164 4.328 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -14.072 0.214 5.423 1.00 0.00 H new ATOM 560 N LYS B 6 -14.517 3.683 1.699 1.00 0.00 N ATOM 561 CA LYS B 6 -13.913 4.460 0.624 1.00 0.00 C ATOM 562 C LYS B 6 -12.819 5.356 1.186 1.00 0.00 C ATOM 563 O LYS B 6 -11.734 5.466 0.612 1.00 0.00 O ATOM 564 CB LYS B 6 -14.974 5.289 -0.103 1.00 0.00 C ATOM 565 CG LYS B 6 -15.957 4.437 -0.887 1.00 0.00 C ATOM 566 CD LYS B 6 -17.149 5.243 -1.377 1.00 0.00 C ATOM 567 CE LYS B 6 -16.737 6.322 -2.367 1.00 0.00 C ATOM 568 NZ LYS B 6 -17.909 7.074 -2.885 1.00 0.00 N ATOM 0 H LYS B 6 -15.511 3.861 1.845 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.468 3.776 -0.099 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.521 5.888 0.625 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -14.481 5.984 -0.783 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -15.448 3.989 -1.740 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -16.307 3.618 -0.259 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -17.870 4.575 -1.848 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -17.650 5.704 -0.526 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -16.046 7.013 -1.884 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.201 5.866 -3.199 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -17.587 7.800 -3.556 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -18.556 6.419 -3.368 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -18.406 7.531 -2.094 1.00 0.00 H new ATOM 582 N LYS B 7 -13.092 5.964 2.335 1.00 0.00 N ATOM 583 CA LYS B 7 -12.105 6.813 2.989 1.00 0.00 C ATOM 584 C LYS B 7 -10.967 5.958 3.518 1.00 0.00 C ATOM 585 O LYS B 7 -9.812 6.384 3.530 1.00 0.00 O ATOM 586 CB LYS B 7 -12.729 7.635 4.117 1.00 0.00 C ATOM 587 CG LYS B 7 -13.191 9.012 3.670 1.00 0.00 C ATOM 588 CD LYS B 7 -14.304 8.926 2.639 1.00 0.00 C ATOM 589 CE LYS B 7 -14.435 10.221 1.850 1.00 0.00 C ATOM 590 NZ LYS B 7 -13.253 10.466 0.985 1.00 0.00 N ATOM 0 H LYS B 7 -13.981 5.886 2.829 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.716 7.516 2.252 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -13.579 7.090 4.528 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -12.002 7.746 4.922 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -13.539 9.577 4.535 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -12.348 9.560 3.250 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -14.105 8.101 1.955 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -15.248 8.706 3.138 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -15.333 10.181 1.234 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -14.559 11.055 2.540 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -13.515 11.113 0.214 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -12.491 10.891 1.551 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -12.924 9.565 0.583 1.00 0.00 H new ATOM 604 N ARG B 8 -11.299 4.736 3.919 1.00 0.00 N ATOM 605 CA ARG B 8 -10.305 3.796 4.413 1.00 0.00 C ATOM 606 C ARG B 8 -9.343 3.450 3.281 1.00 0.00 C ATOM 607 O ARG B 8 -8.126 3.428 3.465 1.00 0.00 O ATOM 608 CB ARG B 8 -10.976 2.526 4.941 1.00 0.00 C ATOM 609 CG ARG B 8 -10.001 1.544 5.568 1.00 0.00 C ATOM 610 CD ARG B 8 -9.359 2.130 6.811 1.00 0.00 C ATOM 611 NE ARG B 8 -8.255 1.315 7.314 1.00 0.00 N ATOM 612 CZ ARG B 8 -7.425 1.710 8.276 1.00 0.00 C ATOM 613 NH1 ARG B 8 -7.575 2.907 8.839 1.00 0.00 N ATOM 614 NH2 ARG B 8 -6.439 0.918 8.670 1.00 0.00 N ATOM 0 H ARG B 8 -12.253 4.374 3.911 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.756 4.254 5.236 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -11.728 2.802 5.680 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.500 2.033 4.122 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -10.523 0.622 5.825 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -9.228 1.282 4.845 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.993 3.132 6.588 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -10.114 2.233 7.591 1.00 0.00 H new ATOM 0 HE ARG B 8 -8.113 0.392 6.905 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -8.328 3.524 8.533 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -6.937 3.207 9.576 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -6.315 0.003 8.236 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -5.804 1.223 9.408 1.00 0.00 H new ATOM 628 N VAL B 9 -9.912 3.214 2.102 1.00 0.00 N ATOM 629 CA VAL B 9 -9.132 2.901 0.914 1.00 0.00 C ATOM 630 C VAL B 9 -8.171 4.044 0.605 1.00 0.00 C ATOM 631 O VAL B 9 -6.982 3.823 0.383 1.00 0.00 O ATOM 632 CB VAL B 9 -10.048 2.640 -0.306 1.00 0.00 C ATOM 633 CG1 VAL B 9 -9.238 2.488 -1.584 1.00 0.00 C ATOM 634 CG2 VAL B 9 -10.895 1.401 -0.076 1.00 0.00 C ATOM 0 H VAL B 9 -10.920 3.235 1.946 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.564 1.992 1.113 1.00 0.00 H new ATOM 0 HB VAL B 9 -10.703 3.504 -0.421 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -9.911 2.306 -2.422 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -8.671 3.401 -1.766 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -8.551 1.648 -1.481 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -11.534 1.231 -0.943 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -10.245 0.538 0.071 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.515 1.543 0.809 1.00 0.00 H new ATOM 644 N GLN B 10 -8.692 5.267 0.610 1.00 0.00 N ATOM 645 CA GLN B 10 -7.880 6.447 0.339 1.00 0.00 C ATOM 646 C GLN B 10 -6.826 6.660 1.423 1.00 0.00 C ATOM 647 O GLN B 10 -5.706 7.087 1.132 1.00 0.00 O ATOM 648 CB GLN B 10 -8.765 7.687 0.229 1.00 0.00 C ATOM 649 CG GLN B 10 -9.813 7.590 -0.866 1.00 0.00 C ATOM 650 CD GLN B 10 -9.217 7.271 -2.225 1.00 0.00 C ATOM 651 OE1 GLN B 10 -8.297 7.944 -2.686 1.00 0.00 O ATOM 652 NE2 GLN B 10 -9.750 6.250 -2.879 1.00 0.00 N ATOM 0 H GLN B 10 -9.674 5.466 0.799 1.00 0.00 H new ATOM 0 HA GLN B 10 -7.367 6.284 -0.609 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -9.264 7.853 1.184 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -8.136 8.557 0.042 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -10.537 6.819 -0.602 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -10.358 8.532 -0.926 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -10.512 5.718 -2.460 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -9.398 5.996 -3.802 1.00 0.00 H new ATOM 661 N ALA B 11 -7.179 6.353 2.669 1.00 0.00 N ATOM 662 CA ALA B 11 -6.251 6.507 3.780 1.00 0.00 C ATOM 663 C ALA B 11 -5.081 5.554 3.606 1.00 0.00 C ATOM 664 O ALA B 11 -3.920 5.937 3.751 1.00 0.00 O ATOM 665 CB ALA B 11 -6.953 6.256 5.108 1.00 0.00 C ATOM 0 H ALA B 11 -8.098 5.998 2.931 1.00 0.00 H new ATOM 0 HA ALA B 11 -5.877 7.531 3.787 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -6.241 6.376 5.924 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -7.768 6.969 5.229 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -7.353 5.242 5.122 1.00 0.00 H new ATOM 671 N LEU B 12 -5.401 4.315 3.265 1.00 0.00 N ATOM 672 CA LEU B 12 -4.390 3.304 3.039 1.00 0.00 C ATOM 673 C LEU B 12 -3.546 3.675 1.838 1.00 0.00 C ATOM 674 O LEU B 12 -2.334 3.630 1.906 1.00 0.00 O ATOM 675 CB LEU B 12 -5.033 1.935 2.831 1.00 0.00 C ATOM 676 CG LEU B 12 -5.557 1.271 4.099 1.00 0.00 C ATOM 677 CD1 LEU B 12 -6.551 0.171 3.763 1.00 0.00 C ATOM 678 CD2 LEU B 12 -4.396 0.702 4.897 1.00 0.00 C ATOM 0 H LEU B 12 -6.359 3.988 3.139 1.00 0.00 H new ATOM 0 HA LEU B 12 -3.750 3.251 3.920 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -5.858 2.041 2.127 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -4.301 1.273 2.368 1.00 0.00 H new ATOM 0 HG LEU B 12 -6.072 2.022 4.698 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -6.911 -0.288 4.684 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -7.393 0.596 3.216 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.063 -0.585 3.148 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -4.775 0.228 5.803 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -3.868 -0.037 4.294 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -3.711 1.506 5.167 1.00 0.00 H new ATOM 690 N LYS B 13 -4.198 4.068 0.749 1.00 0.00 N ATOM 691 CA LYS B 13 -3.497 4.468 -0.471 1.00 0.00 C ATOM 692 C LYS B 13 -2.501 5.584 -0.185 1.00 0.00 C ATOM 693 O LYS B 13 -1.389 5.575 -0.705 1.00 0.00 O ATOM 694 CB LYS B 13 -4.498 4.920 -1.539 1.00 0.00 C ATOM 695 CG LYS B 13 -4.817 3.855 -2.580 1.00 0.00 C ATOM 696 CD LYS B 13 -5.277 2.551 -1.947 1.00 0.00 C ATOM 697 CE LYS B 13 -5.634 1.522 -3.007 1.00 0.00 C ATOM 698 NZ LYS B 13 -6.015 0.215 -2.414 1.00 0.00 N ATOM 0 H LYS B 13 -5.215 4.119 0.684 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.948 3.603 -0.843 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -5.423 5.224 -1.050 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -4.101 5.800 -2.045 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.593 4.225 -3.250 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -3.933 3.669 -3.189 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.489 2.157 -1.305 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -6.143 2.738 -1.311 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -6.458 1.898 -3.613 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -4.785 1.382 -3.676 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -6.699 -0.262 -3.036 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -5.168 -0.379 -2.310 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -6.446 0.370 -1.480 1.00 0.00 H new ATOM 712 N ALA B 14 -2.897 6.535 0.652 1.00 0.00 N ATOM 713 CA ALA B 14 -2.023 7.643 1.010 1.00 0.00 C ATOM 714 C ALA B 14 -0.786 7.134 1.742 1.00 0.00 C ATOM 715 O ALA B 14 0.343 7.521 1.429 1.00 0.00 O ATOM 716 CB ALA B 14 -2.769 8.657 1.862 1.00 0.00 C ATOM 0 H ALA B 14 -3.816 6.561 1.094 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.700 8.136 0.093 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.100 9.478 2.120 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.621 9.045 1.304 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -3.122 8.176 2.774 1.00 0.00 H new ATOM 722 N ARG B 15 -1.005 6.242 2.701 1.00 0.00 N ATOM 723 CA ARG B 15 0.093 5.656 3.467 1.00 0.00 C ATOM 724 C ARG B 15 0.908 4.711 2.583 1.00 0.00 C ATOM 725 O ARG B 15 2.135 4.675 2.652 1.00 0.00 O ATOM 726 CB ARG B 15 -0.450 4.899 4.683 1.00 0.00 C ATOM 727 CG ARG B 15 0.624 4.207 5.511 1.00 0.00 C ATOM 728 CD ARG B 15 1.493 5.197 6.273 1.00 0.00 C ATOM 729 NE ARG B 15 2.645 4.539 6.887 1.00 0.00 N ATOM 730 CZ ARG B 15 3.495 5.127 7.726 1.00 0.00 C ATOM 731 NH1 ARG B 15 3.290 6.375 8.134 1.00 0.00 N ATOM 732 NH2 ARG B 15 4.537 4.445 8.182 1.00 0.00 N ATOM 0 H ARG B 15 -1.931 5.908 2.968 1.00 0.00 H new ATOM 0 HA ARG B 15 0.741 6.460 3.816 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -0.992 5.597 5.321 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -1.169 4.154 4.343 1.00 0.00 H new ATOM 0 HG2 ARG B 15 0.152 3.524 6.217 1.00 0.00 H new ATOM 0 HG3 ARG B 15 1.253 3.604 4.856 1.00 0.00 H new ATOM 0 HD2 ARG B 15 1.838 5.977 5.594 1.00 0.00 H new ATOM 0 HD3 ARG B 15 0.898 5.686 7.045 1.00 0.00 H new ATOM 0 HE ARG B 15 2.809 3.559 6.656 1.00 0.00 H new ATOM 0 HH11 ARG B 15 2.475 6.892 7.804 1.00 0.00 H new ATOM 0 HH12 ARG B 15 3.948 6.816 8.777 1.00 0.00 H new ATOM 0 HH21 ARG B 15 4.682 3.479 7.889 1.00 0.00 H new ATOM 0 HH22 ARG B 15 5.194 4.887 8.825 1.00 0.00 H new ATOM 746 N ASN B 16 0.201 3.959 1.751 1.00 0.00 N ATOM 747 CA ASN B 16 0.807 3.009 0.832 1.00 0.00 C ATOM 748 C ASN B 16 1.708 3.734 -0.153 1.00 0.00 C ATOM 749 O ASN B 16 2.829 3.305 -0.407 1.00 0.00 O ATOM 750 CB ASN B 16 -0.288 2.237 0.086 1.00 0.00 C ATOM 751 CG ASN B 16 -0.790 1.029 0.859 1.00 0.00 C ATOM 752 OD1 ASN B 16 -1.170 1.133 2.023 1.00 0.00 O ATOM 753 ND2 ASN B 16 -0.819 -0.127 0.214 1.00 0.00 N ATOM 0 H ASN B 16 -0.817 3.992 1.695 1.00 0.00 H new ATOM 0 HA ASN B 16 1.413 2.302 1.399 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.124 2.906 -0.116 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.098 1.910 -0.879 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -1.164 -0.964 0.683 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.496 -0.180 -0.752 1.00 0.00 H new ATOM 760 N TYR B 17 1.215 4.841 -0.692 1.00 0.00 N ATOM 761 CA TYR B 17 1.974 5.641 -1.639 1.00 0.00 C ATOM 762 C TYR B 17 3.272 6.109 -0.990 1.00 0.00 C ATOM 763 O TYR B 17 4.347 6.000 -1.579 1.00 0.00 O ATOM 764 CB TYR B 17 1.150 6.852 -2.085 1.00 0.00 C ATOM 765 CG TYR B 17 1.669 7.535 -3.335 1.00 0.00 C ATOM 766 CD1 TYR B 17 2.652 6.946 -4.123 1.00 0.00 C ATOM 767 CD2 TYR B 17 1.166 8.769 -3.731 1.00 0.00 C ATOM 768 CE1 TYR B 17 3.122 7.567 -5.263 1.00 0.00 C ATOM 769 CE2 TYR B 17 1.632 9.396 -4.870 1.00 0.00 C ATOM 770 CZ TYR B 17 2.609 8.790 -5.631 1.00 0.00 C ATOM 771 OH TYR B 17 3.075 9.411 -6.766 1.00 0.00 O ATOM 0 H TYR B 17 0.285 5.206 -0.486 1.00 0.00 H new ATOM 0 HA TYR B 17 2.206 5.032 -2.513 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.123 6.533 -2.260 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.124 7.578 -1.273 1.00 0.00 H new ATOM 0 HD1 TYR B 17 3.055 5.985 -3.838 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.399 9.245 -3.139 1.00 0.00 H new ATOM 0 HE1 TYR B 17 3.887 7.096 -5.862 1.00 0.00 H new ATOM 0 HE2 TYR B 17 1.233 10.356 -5.163 1.00 0.00 H new ATOM 0 HH TYR B 17 2.610 10.265 -6.886 1.00 0.00 H new ATOM 781 N ALA B 18 3.160 6.616 0.232 1.00 0.00 N ATOM 782 CA ALA B 18 4.318 7.091 0.974 1.00 0.00 C ATOM 783 C ALA B 18 5.281 5.945 1.265 1.00 0.00 C ATOM 784 O ALA B 18 6.493 6.088 1.112 1.00 0.00 O ATOM 785 CB ALA B 18 3.880 7.756 2.271 1.00 0.00 C ATOM 0 H ALA B 18 2.275 6.708 0.730 1.00 0.00 H new ATOM 0 HA ALA B 18 4.838 7.828 0.361 1.00 0.00 H new ATOM 0 HB1 ALA B 18 4.757 8.106 2.815 1.00 0.00 H new ATOM 0 HB2 ALA B 18 3.232 8.603 2.045 1.00 0.00 H new ATOM 0 HB3 ALA B 18 3.337 7.036 2.883 1.00 0.00 H new ATOM 791 N ALA B 19 4.733 4.811 1.682 1.00 0.00 N ATOM 792 CA ALA B 19 5.537 3.639 1.994 1.00 0.00 C ATOM 793 C ALA B 19 6.251 3.117 0.752 1.00 0.00 C ATOM 794 O ALA B 19 7.431 2.783 0.809 1.00 0.00 O ATOM 795 CB ALA B 19 4.669 2.558 2.610 1.00 0.00 C ATOM 0 H ALA B 19 3.730 4.679 1.812 1.00 0.00 H new ATOM 0 HA ALA B 19 6.299 3.929 2.717 1.00 0.00 H new ATOM 0 HB1 ALA B 19 5.282 1.686 2.839 1.00 0.00 H new ATOM 0 HB2 ALA B 19 4.216 2.934 3.527 1.00 0.00 H new ATOM 0 HB3 ALA B 19 3.885 2.276 1.907 1.00 0.00 H new ATOM 801 N LYS B 20 5.536 3.063 -0.372 1.00 0.00 N ATOM 802 CA LYS B 20 6.116 2.596 -1.630 1.00 0.00 C ATOM 803 C LYS B 20 7.302 3.473 -2.013 1.00 0.00 C ATOM 804 O LYS B 20 8.340 2.975 -2.457 1.00 0.00 O ATOM 805 CB LYS B 20 5.069 2.595 -2.751 1.00 0.00 C ATOM 806 CG LYS B 20 4.015 1.505 -2.610 1.00 0.00 C ATOM 807 CD LYS B 20 2.815 1.770 -3.505 1.00 0.00 C ATOM 808 CE LYS B 20 1.693 0.771 -3.261 1.00 0.00 C ATOM 809 NZ LYS B 20 1.944 -0.538 -3.922 1.00 0.00 N ATOM 0 H LYS B 20 4.556 3.337 -0.436 1.00 0.00 H new ATOM 0 HA LYS B 20 6.461 1.571 -1.491 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.573 3.565 -2.773 1.00 0.00 H new ATOM 0 HB3 LYS B 20 5.576 2.475 -3.708 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.453 0.539 -2.863 1.00 0.00 H new ATOM 0 HG3 LYS B 20 3.689 1.445 -1.572 1.00 0.00 H new ATOM 0 HD2 LYS B 20 2.446 2.780 -3.328 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.123 1.722 -4.549 1.00 0.00 H new ATOM 0 HE2 LYS B 20 1.575 0.616 -2.188 1.00 0.00 H new ATOM 0 HE3 LYS B 20 0.755 1.186 -3.628 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 1.312 -1.258 -3.518 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 1.763 -0.452 -4.943 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 2.933 -0.820 -3.768 1.00 0.00 H new ATOM 823 N GLN B 21 7.153 4.780 -1.801 1.00 0.00 N ATOM 824 CA GLN B 21 8.217 5.731 -2.087 1.00 0.00 C ATOM 825 C GLN B 21 9.382 5.483 -1.140 1.00 0.00 C ATOM 826 O GLN B 21 10.537 5.482 -1.555 1.00 0.00 O ATOM 827 CB GLN B 21 7.713 7.168 -1.940 1.00 0.00 C ATOM 828 CG GLN B 21 6.648 7.548 -2.955 1.00 0.00 C ATOM 829 CD GLN B 21 6.054 8.918 -2.694 1.00 0.00 C ATOM 830 OE1 GLN B 21 6.737 9.935 -2.787 1.00 0.00 O ATOM 831 NE2 GLN B 21 4.779 8.946 -2.351 1.00 0.00 N ATOM 0 H GLN B 21 6.301 5.202 -1.431 1.00 0.00 H new ATOM 0 HA GLN B 21 8.549 5.593 -3.116 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.310 7.301 -0.936 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.556 7.851 -2.038 1.00 0.00 H new ATOM 0 HG2 GLN B 21 7.081 7.529 -3.955 1.00 0.00 H new ATOM 0 HG3 GLN B 21 5.853 6.802 -2.938 1.00 0.00 H new ATOM 0 HE21 GLN B 21 4.249 8.077 -2.286 1.00 0.00 H new ATOM 0 HE22 GLN B 21 4.324 9.837 -2.151 1.00 0.00 H new ATOM 840 N LYS B 22 9.062 5.242 0.127 1.00 0.00 N ATOM 841 CA LYS B 22 10.073 4.955 1.135 1.00 0.00 C ATOM 842 C LYS B 22 10.858 3.707 0.752 1.00 0.00 C ATOM 843 O LYS B 22 12.083 3.684 0.855 1.00 0.00 O ATOM 844 CB LYS B 22 9.429 4.774 2.513 1.00 0.00 C ATOM 845 CG LYS B 22 9.182 6.079 3.252 1.00 0.00 C ATOM 846 CD LYS B 22 10.133 6.252 4.428 1.00 0.00 C ATOM 847 CE LYS B 22 11.579 6.423 3.983 1.00 0.00 C ATOM 848 NZ LYS B 22 11.826 7.745 3.346 1.00 0.00 N ATOM 0 H LYS B 22 8.105 5.240 0.480 1.00 0.00 H new ATOM 0 HA LYS B 22 10.758 5.801 1.185 1.00 0.00 H new ATOM 0 HB2 LYS B 22 8.481 4.250 2.394 1.00 0.00 H new ATOM 0 HB3 LYS B 22 10.071 4.138 3.123 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.301 6.915 2.563 1.00 0.00 H new ATOM 0 HG3 LYS B 22 8.153 6.105 3.610 1.00 0.00 H new ATOM 0 HD2 LYS B 22 9.830 7.121 5.012 1.00 0.00 H new ATOM 0 HD3 LYS B 22 10.057 5.385 5.084 1.00 0.00 H new ATOM 0 HE2 LYS B 22 12.237 6.310 4.845 1.00 0.00 H new ATOM 0 HE3 LYS B 22 11.836 5.631 3.280 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 12.837 7.839 3.122 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 11.270 7.818 2.470 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 11.544 8.503 3.999 1.00 0.00 H new ATOM 862 N VAL B 23 10.145 2.683 0.288 1.00 0.00 N ATOM 863 CA VAL B 23 10.777 1.440 -0.135 1.00 0.00 C ATOM 864 C VAL B 23 11.774 1.722 -1.256 1.00 0.00 C ATOM 865 O VAL B 23 12.942 1.337 -1.177 1.00 0.00 O ATOM 866 CB VAL B 23 9.744 0.396 -0.630 1.00 0.00 C ATOM 867 CG1 VAL B 23 10.451 -0.835 -1.172 1.00 0.00 C ATOM 868 CG2 VAL B 23 8.774 0.003 0.481 1.00 0.00 C ATOM 0 H VAL B 23 9.129 2.692 0.196 1.00 0.00 H new ATOM 0 HA VAL B 23 11.286 1.025 0.735 1.00 0.00 H new ATOM 0 HB VAL B 23 9.167 0.854 -1.433 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.711 -1.558 -1.515 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.092 -0.549 -2.005 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.057 -1.283 -0.385 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.063 -0.730 0.101 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.330 -0.428 1.314 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.236 0.887 0.823 1.00 0.00 H new ATOM 878 N GLN B 24 11.308 2.410 -2.292 1.00 0.00 N ATOM 879 CA GLN B 24 12.161 2.751 -3.424 1.00 0.00 C ATOM 880 C GLN B 24 13.316 3.647 -2.994 1.00 0.00 C ATOM 881 O GLN B 24 14.436 3.499 -3.480 1.00 0.00 O ATOM 882 CB GLN B 24 11.355 3.446 -4.520 1.00 0.00 C ATOM 883 CG GLN B 24 10.336 2.550 -5.204 1.00 0.00 C ATOM 884 CD GLN B 24 10.974 1.344 -5.869 1.00 0.00 C ATOM 885 OE1 GLN B 24 11.336 0.369 -5.208 1.00 0.00 O ATOM 886 NE2 GLN B 24 11.145 1.417 -7.179 1.00 0.00 N ATOM 0 H GLN B 24 10.347 2.742 -2.371 1.00 0.00 H new ATOM 0 HA GLN B 24 12.569 1.820 -3.817 1.00 0.00 H new ATOM 0 HB2 GLN B 24 10.838 4.302 -4.088 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.043 3.835 -5.271 1.00 0.00 H new ATOM 0 HG2 GLN B 24 9.605 2.211 -4.470 1.00 0.00 H new ATOM 0 HG3 GLN B 24 9.793 3.128 -5.952 1.00 0.00 H new ATOM 0 HE21 GLN B 24 10.831 2.242 -7.689 1.00 0.00 H new ATOM 0 HE22 GLN B 24 11.591 0.648 -7.679 1.00 0.00 H new ATOM 895 N ALA B 25 13.038 4.572 -2.082 1.00 0.00 N ATOM 896 CA ALA B 25 14.050 5.496 -1.585 1.00 0.00 C ATOM 897 C ALA B 25 15.160 4.746 -0.860 1.00 0.00 C ATOM 898 O ALA B 25 16.342 4.966 -1.123 1.00 0.00 O ATOM 899 CB ALA B 25 13.420 6.528 -0.665 1.00 0.00 C ATOM 0 H ALA B 25 12.114 4.702 -1.670 1.00 0.00 H new ATOM 0 HA ALA B 25 14.489 6.012 -2.439 1.00 0.00 H new ATOM 0 HB1 ALA B 25 14.189 7.210 -0.303 1.00 0.00 H new ATOM 0 HB2 ALA B 25 12.665 7.091 -1.213 1.00 0.00 H new ATOM 0 HB3 ALA B 25 12.954 6.024 0.182 1.00 0.00 H new ATOM 905 N LEU B 26 14.769 3.852 0.039 1.00 0.00 N ATOM 906 CA LEU B 26 15.724 3.050 0.797 1.00 0.00 C ATOM 907 C LEU B 26 16.532 2.170 -0.142 1.00 0.00 C ATOM 908 O LEU B 26 17.744 2.015 0.006 1.00 0.00 O ATOM 909 CB LEU B 26 14.994 2.153 1.799 1.00 0.00 C ATOM 910 CG LEU B 26 14.191 2.865 2.881 1.00 0.00 C ATOM 911 CD1 LEU B 26 13.309 1.872 3.611 1.00 0.00 C ATOM 912 CD2 LEU B 26 15.116 3.557 3.864 1.00 0.00 C ATOM 0 H LEU B 26 13.792 3.663 0.263 1.00 0.00 H new ATOM 0 HA LEU B 26 16.387 3.731 1.331 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.319 1.500 1.246 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.730 1.512 2.285 1.00 0.00 H new ATOM 0 HG LEU B 26 13.563 3.619 2.406 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.739 2.390 4.382 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.623 1.406 2.904 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.930 1.104 4.073 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.524 4.060 4.629 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.765 2.818 4.335 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.725 4.291 3.336 1.00 0.00 H new ATOM 924 N ARG B 27 15.835 1.585 -1.105 1.00 0.00 N ATOM 925 CA ARG B 27 16.444 0.698 -2.079 1.00 0.00 C ATOM 926 C ARG B 27 17.428 1.453 -2.970 1.00 0.00 C ATOM 927 O ARG B 27 18.428 0.895 -3.428 1.00 0.00 O ATOM 928 CB ARG B 27 15.338 0.062 -2.915 1.00 0.00 C ATOM 929 CG ARG B 27 15.706 -1.266 -3.538 1.00 0.00 C ATOM 930 CD ARG B 27 14.473 -2.136 -3.688 1.00 0.00 C ATOM 931 NE ARG B 27 14.715 -3.314 -4.519 1.00 0.00 N ATOM 932 CZ ARG B 27 14.848 -3.297 -5.846 1.00 0.00 C ATOM 933 NH1 ARG B 27 14.753 -2.158 -6.526 1.00 0.00 N ATOM 934 NH2 ARG B 27 15.075 -4.433 -6.489 1.00 0.00 N ATOM 0 H ARG B 27 14.831 1.713 -1.231 1.00 0.00 H new ATOM 0 HA ARG B 27 17.008 -0.078 -1.560 1.00 0.00 H new ATOM 0 HB2 ARG B 27 14.459 -0.078 -2.286 1.00 0.00 H new ATOM 0 HB3 ARG B 27 15.055 0.755 -3.708 1.00 0.00 H new ATOM 0 HG2 ARG B 27 16.166 -1.103 -4.513 1.00 0.00 H new ATOM 0 HG3 ARG B 27 16.445 -1.774 -2.918 1.00 0.00 H new ATOM 0 HD2 ARG B 27 14.135 -2.455 -2.702 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.668 -1.546 -4.126 1.00 0.00 H new ATOM 0 HE ARG B 27 14.788 -4.216 -4.049 1.00 0.00 H new ATOM 0 HH11 ARG B 27 14.576 -1.283 -6.033 1.00 0.00 H new ATOM 0 HH12 ARG B 27 14.857 -2.160 -7.541 1.00 0.00 H new ATOM 0 HH21 ARG B 27 15.146 -5.308 -5.969 1.00 0.00 H new ATOM 0 HH22 ARG B 27 15.178 -4.433 -7.504 1.00 0.00 H new ATOM 948 N HIS B 28 17.140 2.722 -3.206 1.00 0.00 N ATOM 949 CA HIS B 28 17.987 3.566 -4.034 1.00 0.00 C ATOM 950 C HIS B 28 19.180 4.069 -3.228 1.00 0.00 C ATOM 951 O HIS B 28 20.326 4.006 -3.680 1.00 0.00 O ATOM 952 CB HIS B 28 17.170 4.754 -4.557 1.00 0.00 C ATOM 953 CG HIS B 28 17.868 5.600 -5.584 1.00 0.00 C ATOM 954 ND1 HIS B 28 17.305 6.718 -6.157 1.00 0.00 N ATOM 955 CD2 HIS B 28 19.104 5.484 -6.132 1.00 0.00 C ATOM 956 CE1 HIS B 28 18.194 7.237 -7.009 1.00 0.00 C ATOM 957 NE2 HIS B 28 19.304 6.525 -7.034 1.00 0.00 N ATOM 0 H HIS B 28 16.317 3.195 -2.832 1.00 0.00 H new ATOM 0 HA HIS B 28 18.358 2.982 -4.877 1.00 0.00 H new ATOM 0 HB2 HIS B 28 16.243 4.377 -4.988 1.00 0.00 H new ATOM 0 HB3 HIS B 28 16.895 5.386 -3.713 1.00 0.00 H new ATOM 0 HD2 HIS B 28 19.819 4.707 -5.904 1.00 0.00 H new ATOM 0 HE1 HIS B 28 18.025 8.125 -7.601 1.00 0.00 H new ATOM 0 HE2 HIS B 28 20.136 6.701 -7.597 1.00 0.00 H new ATOM 965 N LYS B 29 18.894 4.580 -2.040 1.00 0.00 N ATOM 966 CA LYS B 29 19.917 5.120 -1.158 1.00 0.00 C ATOM 967 C LYS B 29 20.893 4.044 -0.697 1.00 0.00 C ATOM 968 O LYS B 29 22.105 4.263 -0.681 1.00 0.00 O ATOM 969 CB LYS B 29 19.261 5.778 0.060 1.00 0.00 C ATOM 970 CG LYS B 29 20.238 6.528 0.945 1.00 0.00 C ATOM 971 CD LYS B 29 19.542 7.159 2.137 1.00 0.00 C ATOM 972 CE LYS B 29 20.515 7.972 2.971 1.00 0.00 C ATOM 973 NZ LYS B 29 21.079 9.116 2.205 1.00 0.00 N ATOM 0 H LYS B 29 17.948 4.632 -1.661 1.00 0.00 H new ATOM 0 HA LYS B 29 20.481 5.863 -1.722 1.00 0.00 H new ATOM 0 HB2 LYS B 29 18.490 6.468 -0.282 1.00 0.00 H new ATOM 0 HB3 LYS B 29 18.762 5.011 0.652 1.00 0.00 H new ATOM 0 HG2 LYS B 29 21.012 5.844 1.295 1.00 0.00 H new ATOM 0 HG3 LYS B 29 20.737 7.303 0.362 1.00 0.00 H new ATOM 0 HD2 LYS B 29 18.731 7.800 1.791 1.00 0.00 H new ATOM 0 HD3 LYS B 29 19.092 6.381 2.753 1.00 0.00 H new ATOM 0 HE2 LYS B 29 20.007 8.345 3.860 1.00 0.00 H new ATOM 0 HE3 LYS B 29 21.326 7.329 3.313 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 21.500 9.801 2.864 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 21.810 8.770 1.552 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 20.321 9.578 1.663 1.00 0.00 H new