USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 380 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 26 LYS NZ :NH3+ 158:sc= 1.2 (180deg=-0.164) USER MOD Set 1.2: A 31 SER OG : rot -100:sc= 1.01 USER MOD Set 2.1: A 24 LYS NZ :NH3+ -122:sc= 0.00298 (180deg=0) USER MOD Set 2.2: A 28 TYR OH : rot 30:sc= -0.663 USER MOD Set 3.1: A 18 SER OG : rot 171:sc= -1.89! USER MOD Set 3.2: A 22 ASN : amide:sc= 0.524 X(o=-1.4,f=-1.5) USER MOD Set 4.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 4.2: A 16 THR OG1 : rot 180:sc= 0.0629 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0066 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.881 K(o=-0.88,f=-5.3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 133:sc= -1.52 USER MOD Single : A 37 LYS NZ :NH3+ -158:sc= 1.29 (180deg=0.886) USER MOD Single : A 39 MET CE :methyl -124:sc= -8.28! (180deg=-12.7!) USER MOD Single : A 45 HIS : no HE2:sc= -0.83 K(o=-0.83,f=-0.11) USER MOD Single : A 46 ASN : amide:sc= -0.0495 X(o=-0.049,f=-0.049) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 -0.792 11.413 0.288 1.00 0.00 N ATOM 21 CA LYS A 2 -0.367 10.868 -1.049 1.00 0.00 C ATOM 22 C LYS A 2 0.618 9.689 -0.945 1.00 0.00 C ATOM 23 O LYS A 2 1.197 9.421 0.094 1.00 0.00 O ATOM 24 CB LYS A 2 0.305 11.974 -1.877 1.00 0.00 C ATOM 25 CG LYS A 2 -0.697 13.076 -2.244 1.00 0.00 C ATOM 26 CD LYS A 2 -0.016 14.446 -2.157 1.00 0.00 C ATOM 27 CE LYS A 2 -1.053 15.564 -2.311 1.00 0.00 C ATOM 28 NZ LYS A 2 -0.392 16.895 -2.169 1.00 0.00 N ATOM 0 HA LYS A 2 -1.277 10.506 -1.527 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.132 12.404 -1.312 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.728 11.546 -2.786 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.078 12.913 -3.252 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.553 13.041 -1.570 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.497 14.545 -1.200 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.742 14.533 -2.935 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.537 15.491 -3.285 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.833 15.454 -1.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.102 17.648 -2.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.050 16.965 -1.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.337 17.001 -2.903 1.00 0.00 H new ATOM 42 N LEU A 3 0.804 8.990 -2.043 1.00 0.00 N ATOM 43 CA LEU A 3 1.736 7.816 -2.105 1.00 0.00 C ATOM 44 C LEU A 3 3.174 8.240 -1.765 1.00 0.00 C ATOM 45 O LEU A 3 3.885 7.506 -1.103 1.00 0.00 O ATOM 46 CB LEU A 3 1.721 7.238 -3.525 1.00 0.00 C ATOM 47 CG LEU A 3 1.423 5.739 -3.497 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.389 5.205 -4.929 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.517 5.007 -2.712 1.00 0.00 C ATOM 0 H LEU A 3 0.333 9.192 -2.925 1.00 0.00 H new ATOM 0 HA LEU A 3 1.404 7.072 -1.381 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.969 7.752 -4.124 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.684 7.413 -4.004 1.00 0.00 H new ATOM 0 HG LEU A 3 0.459 5.572 -3.016 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.177 4.136 -4.914 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.611 5.721 -5.492 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.355 5.376 -5.404 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.300 3.939 -2.695 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.482 5.174 -3.191 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.548 5.387 -1.691 1.00 0.00 H new ATOM 61 N ASP A 4 3.577 9.407 -2.224 1.00 0.00 N ATOM 62 CA ASP A 4 4.951 9.952 -1.976 1.00 0.00 C ATOM 63 C ASP A 4 5.261 10.016 -0.472 1.00 0.00 C ATOM 64 O ASP A 4 6.215 9.410 -0.019 1.00 0.00 O ATOM 65 CB ASP A 4 5.057 11.356 -2.589 1.00 0.00 C ATOM 66 CG ASP A 4 6.500 11.655 -3.007 1.00 0.00 C ATOM 67 OD1 ASP A 4 6.852 11.315 -4.125 1.00 0.00 O ATOM 68 OD2 ASP A 4 7.223 12.221 -2.202 1.00 0.00 O ATOM 0 H ASP A 4 2.985 10.024 -2.780 1.00 0.00 H new ATOM 0 HA ASP A 4 5.677 9.286 -2.441 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.399 11.431 -3.455 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.720 12.100 -1.867 1.00 0.00 H new ATOM 73 N GLU A 5 4.470 10.737 0.288 1.00 0.00 N ATOM 74 CA GLU A 5 4.675 10.873 1.759 1.00 0.00 C ATOM 75 C GLU A 5 4.577 9.529 2.488 1.00 0.00 C ATOM 76 O GLU A 5 5.386 9.265 3.358 1.00 0.00 O ATOM 77 CB GLU A 5 3.679 11.894 2.298 1.00 0.00 C ATOM 78 CG GLU A 5 2.220 11.563 1.993 1.00 0.00 C ATOM 79 CD GLU A 5 1.415 12.867 1.965 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.017 13.327 3.021 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.202 13.394 0.885 1.00 0.00 O ATOM 0 H GLU A 5 3.665 11.252 -0.067 1.00 0.00 H new ATOM 0 HA GLU A 5 5.689 11.227 1.945 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.804 11.973 3.378 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.914 12.872 1.878 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.141 11.050 1.034 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.820 10.888 2.750 1.00 0.00 H new ATOM 88 N ILE A 6 3.622 8.701 2.137 1.00 0.00 N ATOM 89 CA ILE A 6 3.445 7.358 2.779 1.00 0.00 C ATOM 90 C ILE A 6 4.678 6.479 2.497 1.00 0.00 C ATOM 91 O ILE A 6 5.031 5.644 3.314 1.00 0.00 O ATOM 92 CB ILE A 6 2.133 6.749 2.252 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.001 7.631 2.802 1.00 0.00 C ATOM 94 CG2 ILE A 6 1.963 5.291 2.700 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.338 6.900 2.865 1.00 0.00 C ATOM 0 H ILE A 6 2.937 8.907 1.410 1.00 0.00 H new ATOM 0 HA ILE A 6 3.370 7.438 3.863 1.00 0.00 H new ATOM 0 HB ILE A 6 2.128 6.728 1.162 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.268 7.978 3.800 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.898 8.516 2.174 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.025 4.897 2.308 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.794 4.695 2.322 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.949 5.244 3.789 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.100 7.571 3.261 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.623 6.577 1.864 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.247 6.030 3.515 1.00 0.00 H new ATOM 107 N ALA A 7 5.325 6.675 1.368 1.00 0.00 N ATOM 108 CA ALA A 7 6.542 5.884 1.006 1.00 0.00 C ATOM 109 C ALA A 7 7.714 6.405 1.846 1.00 0.00 C ATOM 110 O ALA A 7 8.489 5.622 2.363 1.00 0.00 O ATOM 111 CB ALA A 7 6.860 6.053 -0.483 1.00 0.00 C ATOM 0 H ALA A 7 5.051 7.366 0.670 1.00 0.00 H new ATOM 0 HA ALA A 7 6.371 4.826 1.203 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.748 5.472 -0.734 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.017 5.701 -1.077 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.042 7.106 -0.699 1.00 0.00 H new ATOM 117 N ARG A 8 7.819 7.710 1.973 1.00 0.00 N ATOM 118 CA ARG A 8 8.906 8.367 2.765 1.00 0.00 C ATOM 119 C ARG A 8 8.674 8.148 4.267 1.00 0.00 C ATOM 120 O ARG A 8 9.624 7.930 4.996 1.00 0.00 O ATOM 121 CB ARG A 8 8.926 9.868 2.451 1.00 0.00 C ATOM 122 CG ARG A 8 9.198 10.087 0.959 1.00 0.00 C ATOM 123 CD ARG A 8 9.422 11.575 0.678 1.00 0.00 C ATOM 124 NE ARG A 8 10.794 11.965 1.121 1.00 0.00 N ATOM 125 CZ ARG A 8 11.847 11.479 0.517 1.00 0.00 C ATOM 126 NH1 ARG A 8 12.252 12.019 -0.604 1.00 0.00 N ATOM 127 NH2 ARG A 8 12.477 10.457 1.040 1.00 0.00 N ATOM 0 H ARG A 8 7.169 8.368 1.542 1.00 0.00 H new ATOM 0 HA ARG A 8 9.865 7.926 2.494 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.972 10.318 2.725 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.694 10.362 3.046 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.074 9.515 0.653 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.357 9.720 0.370 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.301 11.777 -0.386 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.676 12.171 1.203 1.00 0.00 H new ATOM 0 HE ARG A 8 10.910 12.614 1.899 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.747 12.812 -1.000 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.072 11.647 -1.082 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.146 10.046 1.913 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.299 10.072 0.575 1.00 0.00 H new ATOM 141 N LEU A 9 7.435 8.203 4.713 1.00 0.00 N ATOM 142 CA LEU A 9 7.079 8.001 6.150 1.00 0.00 C ATOM 143 C LEU A 9 7.335 6.534 6.517 1.00 0.00 C ATOM 144 O LEU A 9 7.896 6.260 7.562 1.00 0.00 O ATOM 145 CB LEU A 9 5.594 8.333 6.366 1.00 0.00 C ATOM 146 CG LEU A 9 5.380 9.653 7.121 1.00 0.00 C ATOM 147 CD1 LEU A 9 6.230 9.715 8.393 1.00 0.00 C ATOM 148 CD2 LEU A 9 5.728 10.838 6.215 1.00 0.00 C ATOM 0 H LEU A 9 6.632 8.387 4.112 1.00 0.00 H new ATOM 0 HA LEU A 9 7.685 8.654 6.778 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.095 8.389 5.399 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.123 7.522 6.921 1.00 0.00 H new ATOM 0 HG LEU A 9 4.330 9.705 7.409 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.054 10.662 8.902 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.957 8.892 9.053 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.285 9.635 8.130 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.573 11.770 6.759 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.771 10.767 5.907 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.088 10.822 5.333 1.00 0.00 H new ATOM 160 N ALA A 10 6.934 5.612 5.666 1.00 0.00 N ATOM 161 CA ALA A 10 7.140 4.151 5.923 1.00 0.00 C ATOM 162 C ALA A 10 8.626 3.815 5.736 1.00 0.00 C ATOM 163 O ALA A 10 9.218 3.123 6.547 1.00 0.00 O ATOM 164 CB ALA A 10 6.328 3.319 4.929 1.00 0.00 C ATOM 0 H ALA A 10 6.463 5.820 4.786 1.00 0.00 H new ATOM 0 HA ALA A 10 6.817 3.922 6.939 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.487 2.259 5.127 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.269 3.554 5.038 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.649 3.551 3.913 1.00 0.00 H new ATOM 170 N GLY A 11 9.206 4.318 4.669 1.00 0.00 N ATOM 171 CA GLY A 11 10.642 4.094 4.337 1.00 0.00 C ATOM 172 C GLY A 11 10.814 3.147 3.145 1.00 0.00 C ATOM 173 O GLY A 11 11.578 2.199 3.230 1.00 0.00 O ATOM 0 H GLY A 11 8.715 4.899 3.990 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.116 5.050 4.112 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.155 3.681 5.205 1.00 0.00 H new ATOM 177 N VAL A 12 10.126 3.399 2.059 1.00 0.00 N ATOM 178 CA VAL A 12 10.230 2.539 0.832 1.00 0.00 C ATOM 179 C VAL A 12 10.289 3.434 -0.422 1.00 0.00 C ATOM 180 O VAL A 12 10.855 4.515 -0.369 1.00 0.00 O ATOM 181 CB VAL A 12 9.089 1.497 0.765 1.00 0.00 C ATOM 182 CG1 VAL A 12 8.985 0.694 2.058 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.710 2.114 0.498 1.00 0.00 C ATOM 0 H VAL A 12 9.480 4.183 1.967 1.00 0.00 H new ATOM 0 HA VAL A 12 11.154 1.963 0.880 1.00 0.00 H new ATOM 0 HB VAL A 12 9.357 0.854 -0.073 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.173 -0.028 1.974 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.922 0.166 2.235 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.786 1.369 2.890 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.959 1.325 0.464 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.464 2.815 1.296 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.726 2.641 -0.456 1.00 0.00 H new ATOM 193 N SER A 13 9.724 3.008 -1.530 1.00 0.00 N ATOM 194 CA SER A 13 9.723 3.802 -2.794 1.00 0.00 C ATOM 195 C SER A 13 8.283 4.232 -3.097 1.00 0.00 C ATOM 196 O SER A 13 7.336 3.740 -2.498 1.00 0.00 O ATOM 197 CB SER A 13 10.226 2.957 -3.972 1.00 0.00 C ATOM 198 OG SER A 13 11.326 2.147 -3.579 1.00 0.00 O ATOM 0 H SER A 13 9.248 2.109 -1.607 1.00 0.00 H new ATOM 0 HA SER A 13 10.379 4.663 -2.667 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.419 2.326 -4.344 1.00 0.00 H new ATOM 0 HB3 SER A 13 10.524 3.610 -4.792 1.00 0.00 H new ATOM 0 HG SER A 13 11.630 1.615 -4.344 1.00 0.00 H new ATOM 204 N ARG A 14 8.128 5.141 -4.034 1.00 0.00 N ATOM 205 CA ARG A 14 6.778 5.643 -4.435 1.00 0.00 C ATOM 206 C ARG A 14 5.855 4.465 -4.800 1.00 0.00 C ATOM 207 O ARG A 14 4.658 4.576 -4.614 1.00 0.00 O ATOM 208 CB ARG A 14 6.919 6.602 -5.624 1.00 0.00 C ATOM 209 CG ARG A 14 6.181 7.914 -5.337 1.00 0.00 C ATOM 210 CD ARG A 14 5.189 8.219 -6.463 1.00 0.00 C ATOM 211 NE ARG A 14 3.887 8.665 -5.886 1.00 0.00 N ATOM 212 CZ ARG A 14 2.881 8.956 -6.668 1.00 0.00 C ATOM 213 NH1 ARG A 14 2.260 7.998 -7.308 1.00 0.00 N ATOM 214 NH2 ARG A 14 2.509 10.205 -6.799 1.00 0.00 N ATOM 0 H ARG A 14 8.901 5.564 -4.547 1.00 0.00 H new ATOM 0 HA ARG A 14 6.332 6.179 -3.597 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.973 6.804 -5.815 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.515 6.139 -6.524 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.653 7.842 -4.386 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.898 8.730 -5.243 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.592 8.994 -7.115 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.039 7.332 -7.078 1.00 0.00 H new ATOM 0 HE ARG A 14 3.781 8.743 -4.874 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.562 7.030 -7.195 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.474 8.219 -7.920 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.003 10.940 -6.293 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.725 10.443 -7.407 1.00 0.00 H new ATOM 228 N THR A 15 6.383 3.365 -5.305 1.00 0.00 N ATOM 229 CA THR A 15 5.545 2.183 -5.674 1.00 0.00 C ATOM 230 C THR A 15 5.529 1.131 -4.557 1.00 0.00 C ATOM 231 O THR A 15 4.489 0.571 -4.282 1.00 0.00 O ATOM 232 CB THR A 15 6.031 1.456 -6.929 1.00 0.00 C ATOM 233 OG1 THR A 15 7.257 1.992 -7.421 1.00 0.00 O ATOM 234 CG2 THR A 15 4.958 1.554 -8.014 1.00 0.00 C ATOM 0 H THR A 15 7.381 3.242 -5.477 1.00 0.00 H new ATOM 0 HA THR A 15 4.556 2.605 -5.850 1.00 0.00 H new ATOM 0 HB THR A 15 6.212 0.415 -6.663 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.532 1.498 -8.221 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.299 1.037 -8.911 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.037 1.092 -7.658 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.772 2.602 -8.248 1.00 0.00 H new ATOM 242 N THR A 16 6.656 0.856 -3.933 1.00 0.00 N ATOM 243 CA THR A 16 6.727 -0.168 -2.838 1.00 0.00 C ATOM 244 C THR A 16 5.695 0.126 -1.759 1.00 0.00 C ATOM 245 O THR A 16 5.070 -0.785 -1.253 1.00 0.00 O ATOM 246 CB THR A 16 8.092 -0.283 -2.156 1.00 0.00 C ATOM 247 OG1 THR A 16 9.103 0.460 -2.832 1.00 0.00 O ATOM 248 CG2 THR A 16 8.487 -1.756 -2.075 1.00 0.00 C ATOM 0 H THR A 16 7.546 1.308 -4.143 1.00 0.00 H new ATOM 0 HA THR A 16 6.530 -1.115 -3.341 1.00 0.00 H new ATOM 0 HB THR A 16 8.004 0.142 -1.156 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.955 0.358 -2.359 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.459 -1.846 -1.590 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.741 -2.301 -1.497 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.543 -2.173 -3.080 1.00 0.00 H new ATOM 256 N ALA A 17 5.523 1.378 -1.435 1.00 0.00 N ATOM 257 CA ALA A 17 4.528 1.782 -0.401 1.00 0.00 C ATOM 258 C ALA A 17 3.148 1.452 -0.980 1.00 0.00 C ATOM 259 O ALA A 17 2.304 0.932 -0.273 1.00 0.00 O ATOM 260 CB ALA A 17 4.688 3.272 -0.099 1.00 0.00 C ATOM 0 H ALA A 17 6.040 2.153 -1.851 1.00 0.00 H new ATOM 0 HA ALA A 17 4.667 1.255 0.543 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.961 3.570 0.657 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.695 3.462 0.271 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.521 3.848 -1.009 1.00 0.00 H new ATOM 266 N SER A 18 2.972 1.744 -2.255 1.00 0.00 N ATOM 267 CA SER A 18 1.718 1.489 -3.030 1.00 0.00 C ATOM 268 C SER A 18 1.282 0.028 -2.878 1.00 0.00 C ATOM 269 O SER A 18 0.096 -0.248 -2.901 1.00 0.00 O ATOM 270 CB SER A 18 1.993 1.747 -4.514 1.00 0.00 C ATOM 271 OG SER A 18 0.778 2.111 -5.154 1.00 0.00 O ATOM 0 H SER A 18 3.703 2.178 -2.819 1.00 0.00 H new ATOM 0 HA SER A 18 0.934 2.146 -2.654 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.731 2.541 -4.627 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.411 0.855 -4.980 1.00 0.00 H new ATOM 0 HG SER A 18 0.967 2.417 -6.065 1.00 0.00 H new ATOM 277 N TYR A 19 2.230 -0.876 -2.721 1.00 0.00 N ATOM 278 CA TYR A 19 1.945 -2.330 -2.554 1.00 0.00 C ATOM 279 C TYR A 19 1.050 -2.448 -1.327 1.00 0.00 C ATOM 280 O TYR A 19 0.006 -3.071 -1.363 1.00 0.00 O ATOM 281 CB TYR A 19 3.242 -3.075 -2.239 1.00 0.00 C ATOM 282 CG TYR A 19 4.275 -3.003 -3.349 1.00 0.00 C ATOM 283 CD1 TYR A 19 4.047 -2.310 -4.549 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.496 -3.654 -3.156 1.00 0.00 C ATOM 285 CE1 TYR A 19 5.029 -2.268 -5.543 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.480 -3.614 -4.148 1.00 0.00 C ATOM 287 CZ TYR A 19 6.247 -2.922 -5.341 1.00 0.00 C ATOM 288 OH TYR A 19 7.218 -2.884 -6.319 1.00 0.00 O ATOM 0 H TYR A 19 3.224 -0.647 -2.702 1.00 0.00 H new ATOM 0 HA TYR A 19 1.492 -2.741 -3.456 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.674 -2.664 -1.326 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.010 -4.121 -2.039 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.105 -1.805 -4.705 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.680 -4.190 -2.237 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.847 -1.732 -6.463 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.422 -4.119 -3.993 1.00 0.00 H new ATOM 0 HH TYR A 19 8.004 -3.387 -6.020 1.00 0.00 H new ATOM 298 N VAL A 20 1.497 -1.825 -0.262 1.00 0.00 N ATOM 299 CA VAL A 20 0.750 -1.828 1.020 1.00 0.00 C ATOM 300 C VAL A 20 -0.566 -1.038 0.903 1.00 0.00 C ATOM 301 O VAL A 20 -1.563 -1.444 1.473 1.00 0.00 O ATOM 302 CB VAL A 20 1.642 -1.258 2.128 1.00 0.00 C ATOM 303 CG1 VAL A 20 0.829 -0.865 3.365 1.00 0.00 C ATOM 304 CG2 VAL A 20 2.686 -2.302 2.534 1.00 0.00 C ATOM 0 H VAL A 20 2.373 -1.303 -0.236 1.00 0.00 H new ATOM 0 HA VAL A 20 0.483 -2.855 1.271 1.00 0.00 H new ATOM 0 HB VAL A 20 2.126 -0.364 1.736 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.497 -0.465 4.128 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.095 -0.107 3.092 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.315 -1.743 3.757 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.320 -1.895 3.322 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.183 -3.197 2.899 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.300 -2.558 1.670 1.00 0.00 H new ATOM 314 N ILE A 21 -0.571 0.068 0.187 1.00 0.00 N ATOM 315 CA ILE A 21 -1.793 0.913 0.015 1.00 0.00 C ATOM 316 C ILE A 21 -2.874 0.140 -0.752 1.00 0.00 C ATOM 317 O ILE A 21 -4.018 0.097 -0.338 1.00 0.00 O ATOM 318 CB ILE A 21 -1.457 2.197 -0.751 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.194 2.830 -0.166 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.616 3.183 -0.595 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.037 4.236 -0.714 1.00 0.00 C ATOM 0 H ILE A 21 0.251 0.426 -0.299 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.165 1.172 1.006 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.296 1.961 -1.803 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.277 2.872 0.920 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.668 2.203 -0.396 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.388 4.101 -1.136 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.527 2.741 -0.998 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.760 3.411 0.461 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.943 4.653 -0.275 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.146 4.191 -1.798 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.813 4.869 -0.461 1.00 0.00 H new ATOM 333 N ASN A 22 -2.491 -0.459 -1.857 1.00 0.00 N ATOM 334 CA ASN A 22 -3.422 -1.252 -2.715 1.00 0.00 C ATOM 335 C ASN A 22 -3.663 -2.660 -2.148 1.00 0.00 C ATOM 336 O ASN A 22 -4.653 -3.274 -2.500 1.00 0.00 O ATOM 337 CB ASN A 22 -2.800 -1.365 -4.108 1.00 0.00 C ATOM 338 CG ASN A 22 -2.932 -0.032 -4.850 1.00 0.00 C ATOM 339 OD1 ASN A 22 -3.909 0.217 -5.526 1.00 0.00 O ATOM 340 ND2 ASN A 22 -1.977 0.850 -4.746 1.00 0.00 N ATOM 0 H ASN A 22 -1.534 -0.427 -2.209 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.386 -0.745 -2.751 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.749 -1.642 -4.025 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.294 -2.156 -4.673 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.053 1.744 -5.231 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.154 0.646 -4.179 1.00 0.00 H new ATOM 347 N GLY A 23 -2.793 -3.169 -1.303 1.00 0.00 N ATOM 348 CA GLY A 23 -2.953 -4.534 -0.712 1.00 0.00 C ATOM 349 C GLY A 23 -2.346 -5.598 -1.639 1.00 0.00 C ATOM 350 O GLY A 23 -2.835 -6.713 -1.685 1.00 0.00 O ATOM 0 H GLY A 23 -1.955 -2.677 -0.992 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.467 -4.573 0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.010 -4.745 -0.550 1.00 0.00 H new ATOM 354 N LYS A 24 -1.303 -5.262 -2.367 1.00 0.00 N ATOM 355 CA LYS A 24 -0.619 -6.195 -3.308 1.00 0.00 C ATOM 356 C LYS A 24 0.796 -6.578 -2.839 1.00 0.00 C ATOM 357 O LYS A 24 1.530 -7.175 -3.603 1.00 0.00 O ATOM 358 CB LYS A 24 -0.491 -5.437 -4.616 1.00 0.00 C ATOM 359 CG LYS A 24 -1.716 -5.656 -5.504 1.00 0.00 C ATOM 360 CD LYS A 24 -1.316 -5.346 -6.944 1.00 0.00 C ATOM 361 CE LYS A 24 -2.558 -5.183 -7.822 1.00 0.00 C ATOM 362 NZ LYS A 24 -2.181 -4.503 -9.097 1.00 0.00 N ATOM 0 H LYS A 24 -0.884 -4.332 -2.340 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.193 -7.118 -3.386 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.372 -4.373 -4.412 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.406 -5.763 -5.142 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.069 -6.684 -5.419 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.536 -5.010 -5.189 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.720 -4.434 -6.974 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.690 -6.148 -7.335 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.997 -6.158 -8.034 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.314 -4.600 -7.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.737 -3.631 -9.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.168 -4.268 -9.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.375 -5.137 -9.899 1.00 0.00 H new ATOM 376 N ALA A 25 1.174 -6.242 -1.625 1.00 0.00 N ATOM 377 CA ALA A 25 2.531 -6.553 -1.060 1.00 0.00 C ATOM 378 C ALA A 25 3.037 -7.961 -1.414 1.00 0.00 C ATOM 379 O ALA A 25 4.072 -8.072 -2.048 1.00 0.00 O ATOM 380 CB ALA A 25 2.502 -6.363 0.460 1.00 0.00 C ATOM 0 H ALA A 25 0.568 -5.742 -0.974 1.00 0.00 H new ATOM 0 HA ALA A 25 3.235 -5.859 -1.518 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.485 -6.588 0.874 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.238 -5.331 0.693 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.763 -7.034 0.897 1.00 0.00 H new ATOM 386 N LYS A 26 2.320 -8.992 -1.018 1.00 0.00 N ATOM 387 CA LYS A 26 2.691 -10.413 -1.298 1.00 0.00 C ATOM 388 C LYS A 26 2.898 -10.647 -2.806 1.00 0.00 C ATOM 389 O LYS A 26 3.749 -11.433 -3.180 1.00 0.00 O ATOM 390 CB LYS A 26 1.570 -11.328 -0.789 1.00 0.00 C ATOM 391 CG LYS A 26 2.028 -12.144 0.426 1.00 0.00 C ATOM 392 CD LYS A 26 1.662 -11.408 1.721 1.00 0.00 C ATOM 393 CE LYS A 26 1.443 -12.391 2.880 1.00 0.00 C ATOM 394 NZ LYS A 26 2.601 -13.322 3.034 1.00 0.00 N ATOM 0 H LYS A 26 1.454 -8.895 -0.488 1.00 0.00 H new ATOM 0 HA LYS A 26 3.628 -10.637 -0.788 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.701 -10.728 -0.520 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.257 -12.002 -1.586 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.558 -13.127 0.412 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.105 -12.305 0.381 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.456 -10.708 1.981 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.758 -10.820 1.564 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.295 -11.836 3.806 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.534 -12.966 2.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.613 -13.704 4.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.511 -14.104 2.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.487 -12.807 2.854 1.00 0.00 H new ATOM 408 N GLN A 27 2.130 -9.975 -3.640 1.00 0.00 N ATOM 409 CA GLN A 27 2.212 -10.095 -5.134 1.00 0.00 C ATOM 410 C GLN A 27 3.572 -9.629 -5.664 1.00 0.00 C ATOM 411 O GLN A 27 4.132 -10.237 -6.557 1.00 0.00 O ATOM 412 CB GLN A 27 1.207 -9.149 -5.808 1.00 0.00 C ATOM 413 CG GLN A 27 -0.205 -9.333 -5.252 1.00 0.00 C ATOM 414 CD GLN A 27 -1.209 -9.461 -6.400 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.098 -8.645 -6.547 1.00 0.00 O ATOM 416 NE2 GLN A 27 -1.117 -10.459 -7.238 1.00 0.00 N ATOM 0 H GLN A 27 1.416 -9.317 -3.326 1.00 0.00 H new ATOM 0 HA GLN A 27 2.024 -11.146 -5.355 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.524 -8.117 -5.661 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.201 -9.330 -6.883 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.244 -10.223 -4.624 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.469 -8.485 -4.620 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.376 -11.151 -7.127 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.786 -10.546 -8.003 1.00 0.00 H new ATOM 425 N TYR A 28 4.060 -8.545 -5.115 1.00 0.00 N ATOM 426 CA TYR A 28 5.352 -7.935 -5.516 1.00 0.00 C ATOM 427 C TYR A 28 6.526 -8.615 -4.794 1.00 0.00 C ATOM 428 O TYR A 28 6.982 -9.648 -5.250 1.00 0.00 O ATOM 429 CB TYR A 28 5.183 -6.445 -5.189 1.00 0.00 C ATOM 430 CG TYR A 28 4.088 -5.823 -6.031 1.00 0.00 C ATOM 431 CD1 TYR A 28 4.124 -5.930 -7.425 1.00 0.00 C ATOM 432 CD2 TYR A 28 3.037 -5.130 -5.418 1.00 0.00 C ATOM 433 CE1 TYR A 28 3.121 -5.350 -8.204 1.00 0.00 C ATOM 434 CE2 TYR A 28 2.034 -4.547 -6.197 1.00 0.00 C ATOM 435 CZ TYR A 28 2.075 -4.656 -7.589 1.00 0.00 C ATOM 436 OH TYR A 28 1.081 -4.077 -8.350 1.00 0.00 O ATOM 0 H TYR A 28 3.585 -8.038 -4.368 1.00 0.00 H new ATOM 0 HA TYR A 28 5.592 -8.065 -6.571 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.945 -6.326 -4.132 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.123 -5.922 -5.365 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.932 -6.464 -7.902 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.001 -5.046 -4.342 1.00 0.00 H new ATOM 0 HE1 TYR A 28 3.153 -5.437 -9.280 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.226 -4.011 -5.722 1.00 0.00 H new ATOM 0 HH TYR A 28 0.957 -4.593 -9.174 1.00 0.00 H new ATOM 446 N ARG A 29 7.001 -8.058 -3.701 1.00 0.00 N ATOM 447 CA ARG A 29 8.135 -8.638 -2.921 1.00 0.00 C ATOM 448 C ARG A 29 8.218 -8.030 -1.513 1.00 0.00 C ATOM 449 O ARG A 29 9.295 -7.791 -0.991 1.00 0.00 O ATOM 450 CB ARG A 29 9.446 -8.491 -3.706 1.00 0.00 C ATOM 451 CG ARG A 29 9.826 -9.836 -4.326 1.00 0.00 C ATOM 452 CD ARG A 29 11.091 -10.393 -3.665 1.00 0.00 C ATOM 453 NE ARG A 29 12.305 -9.811 -4.312 1.00 0.00 N ATOM 454 CZ ARG A 29 12.705 -10.249 -5.477 1.00 0.00 C ATOM 455 NH1 ARG A 29 13.429 -11.337 -5.548 1.00 0.00 N ATOM 456 NH2 ARG A 29 12.375 -9.593 -6.562 1.00 0.00 N ATOM 0 H ARG A 29 6.631 -7.193 -3.308 1.00 0.00 H new ATOM 0 HA ARG A 29 7.955 -9.704 -2.779 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.332 -7.739 -4.486 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.241 -8.146 -3.045 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.005 -10.543 -4.207 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.991 -9.716 -5.397 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.088 -10.158 -2.601 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.108 -11.479 -3.752 1.00 0.00 H new ATOM 0 HE ARG A 29 12.824 -9.069 -3.843 1.00 0.00 H new ATOM 0 HH11 ARG A 29 13.679 -11.840 -4.696 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.743 -11.682 -6.455 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.810 -8.747 -6.494 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.683 -9.929 -7.475 1.00 0.00 H new ATOM 470 N VAL A 30 7.079 -7.798 -0.909 1.00 0.00 N ATOM 471 CA VAL A 30 7.006 -7.221 0.465 1.00 0.00 C ATOM 472 C VAL A 30 5.982 -8.053 1.264 1.00 0.00 C ATOM 473 O VAL A 30 5.115 -7.547 1.946 1.00 0.00 O ATOM 474 CB VAL A 30 6.688 -5.709 0.393 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.365 -5.015 -0.788 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.204 -5.419 0.230 1.00 0.00 C ATOM 0 H VAL A 30 6.169 -7.992 -1.327 1.00 0.00 H new ATOM 0 HA VAL A 30 7.961 -7.281 0.988 1.00 0.00 H new ATOM 0 HB VAL A 30 7.061 -5.329 1.344 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.105 -3.957 -0.786 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.446 -5.123 -0.702 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.028 -5.470 -1.719 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.047 -4.341 0.186 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.843 -5.876 -0.691 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.657 -5.831 1.078 1.00 0.00 H new ATOM 486 N SER A 31 6.106 -9.360 1.157 1.00 0.00 N ATOM 487 CA SER A 31 5.231 -10.372 1.831 1.00 0.00 C ATOM 488 C SER A 31 4.909 -10.046 3.304 1.00 0.00 C ATOM 489 O SER A 31 3.848 -10.403 3.788 1.00 0.00 O ATOM 490 CB SER A 31 5.905 -11.739 1.680 1.00 0.00 C ATOM 491 OG SER A 31 5.035 -12.774 2.120 1.00 0.00 O ATOM 0 H SER A 31 6.834 -9.789 0.586 1.00 0.00 H new ATOM 0 HA SER A 31 4.255 -10.365 1.345 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.178 -11.904 0.638 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.829 -11.762 2.258 1.00 0.00 H new ATOM 0 HG SER A 31 5.286 -13.049 3.027 1.00 0.00 H new ATOM 497 N ASP A 32 5.804 -9.376 3.990 1.00 0.00 N ATOM 498 CA ASP A 32 5.596 -8.992 5.425 1.00 0.00 C ATOM 499 C ASP A 32 6.518 -7.850 5.859 1.00 0.00 C ATOM 500 O ASP A 32 6.077 -6.956 6.556 1.00 0.00 O ATOM 501 CB ASP A 32 5.801 -10.189 6.357 1.00 0.00 C ATOM 502 CG ASP A 32 4.525 -10.429 7.171 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.293 -9.674 8.103 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.799 -11.358 6.853 1.00 0.00 O ATOM 0 H ASP A 32 6.697 -9.070 3.603 1.00 0.00 H new ATOM 0 HA ASP A 32 4.564 -8.648 5.501 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.047 -11.078 5.776 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.642 -10.003 7.025 1.00 0.00 H new ATOM 509 N LYS A 33 7.764 -7.898 5.444 1.00 0.00 N ATOM 510 CA LYS A 33 8.802 -6.871 5.767 1.00 0.00 C ATOM 511 C LYS A 33 8.212 -5.456 5.666 1.00 0.00 C ATOM 512 O LYS A 33 8.199 -4.736 6.649 1.00 0.00 O ATOM 513 CB LYS A 33 9.954 -7.021 4.772 1.00 0.00 C ATOM 514 CG LYS A 33 10.662 -8.370 4.942 1.00 0.00 C ATOM 515 CD LYS A 33 10.906 -8.992 3.562 1.00 0.00 C ATOM 516 CE LYS A 33 12.407 -8.999 3.248 1.00 0.00 C ATOM 517 NZ LYS A 33 12.699 -9.898 2.090 1.00 0.00 N ATOM 0 H LYS A 33 8.119 -8.655 4.860 1.00 0.00 H new ATOM 0 HA LYS A 33 9.157 -7.020 6.787 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.573 -6.933 3.755 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.669 -6.211 4.915 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.609 -8.233 5.465 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.054 -9.038 5.552 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.516 -10.010 3.539 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.369 -8.428 2.800 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.741 -7.986 3.022 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.965 -9.331 4.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.720 -9.889 1.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.399 -10.867 2.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.182 -9.564 1.252 1.00 0.00 H new ATOM 531 N THR A 34 7.727 -5.076 4.502 1.00 0.00 N ATOM 532 CA THR A 34 7.123 -3.718 4.324 1.00 0.00 C ATOM 533 C THR A 34 5.671 -3.709 4.804 1.00 0.00 C ATOM 534 O THR A 34 5.168 -2.640 5.070 1.00 0.00 O ATOM 535 CB THR A 34 7.242 -3.212 2.874 1.00 0.00 C ATOM 536 OG1 THR A 34 7.967 -1.990 2.876 1.00 0.00 O ATOM 537 CG2 THR A 34 5.878 -2.971 2.208 1.00 0.00 C ATOM 0 H THR A 34 7.726 -5.656 3.663 1.00 0.00 H new ATOM 0 HA THR A 34 7.692 -3.023 4.941 1.00 0.00 H new ATOM 0 HB THR A 34 7.753 -3.986 2.301 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.655 -2.017 2.179 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.029 -2.616 1.189 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.313 -3.903 2.188 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.323 -2.223 2.775 1.00 0.00 H new ATOM 545 N VAL A 35 5.007 -4.838 4.915 1.00 0.00 N ATOM 546 CA VAL A 35 3.591 -4.857 5.385 1.00 0.00 C ATOM 547 C VAL A 35 3.599 -4.145 6.741 1.00 0.00 C ATOM 548 O VAL A 35 3.066 -3.066 6.844 1.00 0.00 O ATOM 549 CB VAL A 35 3.091 -6.310 5.463 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.585 -6.362 5.690 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.338 -6.997 4.127 1.00 0.00 C ATOM 0 H VAL A 35 5.395 -5.756 4.696 1.00 0.00 H new ATOM 0 HA VAL A 35 2.905 -4.348 4.708 1.00 0.00 H new ATOM 0 HB VAL A 35 3.619 -6.794 6.285 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.260 -7.401 5.741 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.341 -5.859 6.626 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.075 -5.863 4.866 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.985 -8.027 4.177 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.800 -6.467 3.341 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.405 -6.989 3.906 1.00 0.00 H new ATOM 561 N GLU A 36 4.198 -4.698 7.763 1.00 0.00 N ATOM 562 CA GLU A 36 4.224 -3.996 9.092 1.00 0.00 C ATOM 563 C GLU A 36 4.900 -2.606 9.005 1.00 0.00 C ATOM 564 O GLU A 36 4.530 -1.708 9.739 1.00 0.00 O ATOM 565 CB GLU A 36 4.905 -4.872 10.155 1.00 0.00 C ATOM 566 CG GLU A 36 6.254 -5.406 9.650 1.00 0.00 C ATOM 567 CD GLU A 36 7.346 -5.208 10.706 1.00 0.00 C ATOM 568 OE1 GLU A 36 7.481 -6.062 11.567 1.00 0.00 O ATOM 569 OE2 GLU A 36 8.033 -4.202 10.636 1.00 0.00 O ATOM 0 H GLU A 36 4.670 -5.602 7.741 1.00 0.00 H new ATOM 0 HA GLU A 36 3.189 -3.829 9.390 1.00 0.00 H new ATOM 0 HB2 GLU A 36 5.058 -4.292 11.065 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.254 -5.707 10.414 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.164 -6.465 9.408 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.533 -4.891 8.731 1.00 0.00 H new ATOM 576 N LYS A 37 5.867 -2.433 8.126 1.00 0.00 N ATOM 577 CA LYS A 37 6.612 -1.139 7.933 1.00 0.00 C ATOM 578 C LYS A 37 5.735 -0.044 7.290 1.00 0.00 C ATOM 579 O LYS A 37 5.543 1.028 7.837 1.00 0.00 O ATOM 580 CB LYS A 37 7.789 -1.431 6.988 1.00 0.00 C ATOM 581 CG LYS A 37 8.902 -0.391 7.125 1.00 0.00 C ATOM 582 CD LYS A 37 9.764 -0.397 5.857 1.00 0.00 C ATOM 583 CE LYS A 37 11.082 0.337 6.127 1.00 0.00 C ATOM 584 NZ LYS A 37 12.012 0.198 4.965 1.00 0.00 N ATOM 0 H LYS A 37 6.184 -3.176 7.504 1.00 0.00 H new ATOM 0 HA LYS A 37 6.933 -0.772 8.908 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.190 -2.422 7.202 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.432 -1.447 5.958 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.473 0.599 7.281 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.517 -0.613 7.997 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.964 -1.422 5.546 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.229 0.085 5.039 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.884 1.392 6.317 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.551 -0.066 7.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.990 0.357 5.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.929 -0.759 4.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.765 0.899 4.237 1.00 0.00 H new ATOM 598 N VAL A 38 5.232 -0.344 6.121 1.00 0.00 N ATOM 599 CA VAL A 38 4.369 0.557 5.302 1.00 0.00 C ATOM 600 C VAL A 38 2.897 0.493 5.725 1.00 0.00 C ATOM 601 O VAL A 38 2.241 1.518 5.645 1.00 0.00 O ATOM 602 CB VAL A 38 4.548 0.133 3.836 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.654 0.920 2.881 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.000 0.335 3.403 1.00 0.00 C ATOM 0 H VAL A 38 5.400 -1.245 5.672 1.00 0.00 H new ATOM 0 HA VAL A 38 4.668 1.595 5.448 1.00 0.00 H new ATOM 0 HB VAL A 38 4.266 -0.919 3.784 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.823 0.578 1.860 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.609 0.763 3.148 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.891 1.982 2.952 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.115 0.031 2.363 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.267 1.387 3.506 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.655 -0.269 4.032 1.00 0.00 H new ATOM 614 N MET A 39 2.373 -0.640 6.158 1.00 0.00 N ATOM 615 CA MET A 39 0.930 -0.706 6.572 1.00 0.00 C ATOM 616 C MET A 39 0.719 0.193 7.790 1.00 0.00 C ATOM 617 O MET A 39 -0.269 0.902 7.853 1.00 0.00 O ATOM 618 CB MET A 39 0.454 -2.120 6.924 1.00 0.00 C ATOM 619 CG MET A 39 0.647 -3.117 5.772 1.00 0.00 C ATOM 620 SD MET A 39 -0.915 -3.375 4.896 1.00 0.00 S ATOM 621 CE MET A 39 -0.199 -4.073 3.386 1.00 0.00 C ATOM 0 H MET A 39 2.885 -1.519 6.241 1.00 0.00 H new ATOM 0 HA MET A 39 0.345 -0.374 5.714 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.998 -2.474 7.800 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.601 -2.086 7.196 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.402 -2.742 5.081 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.014 -4.066 6.161 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.523 -3.488 2.525 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.889 -4.047 3.453 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.531 -5.105 3.269 1.00 0.00 H new ATOM 631 N ALA A 40 1.647 0.161 8.724 1.00 0.00 N ATOM 632 CA ALA A 40 1.569 1.003 9.959 1.00 0.00 C ATOM 633 C ALA A 40 1.397 2.482 9.575 1.00 0.00 C ATOM 634 O ALA A 40 0.786 3.219 10.320 1.00 0.00 O ATOM 635 CB ALA A 40 2.863 0.852 10.765 1.00 0.00 C ATOM 0 H ALA A 40 2.476 -0.431 8.676 1.00 0.00 H new ATOM 0 HA ALA A 40 0.717 0.676 10.555 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.805 1.465 11.664 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.997 -0.193 11.046 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.709 1.175 10.159 1.00 0.00 H new ATOM 641 N VAL A 41 1.925 2.894 8.439 1.00 0.00 N ATOM 642 CA VAL A 41 1.831 4.298 7.947 1.00 0.00 C ATOM 643 C VAL A 41 0.552 4.459 7.104 1.00 0.00 C ATOM 644 O VAL A 41 -0.164 5.422 7.299 1.00 0.00 O ATOM 645 CB VAL A 41 3.154 4.594 7.206 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.991 4.889 5.717 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.877 5.760 7.884 1.00 0.00 C ATOM 0 H VAL A 41 2.440 2.277 7.811 1.00 0.00 H new ATOM 0 HA VAL A 41 1.729 5.036 8.743 1.00 0.00 H new ATOM 0 HB VAL A 41 3.742 3.679 7.269 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.968 5.085 5.276 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.536 4.030 5.224 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.352 5.762 5.587 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.809 5.965 7.358 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.243 6.646 7.858 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.094 5.500 8.920 1.00 0.00 H new ATOM 657 N VAL A 42 0.245 3.554 6.199 1.00 0.00 N ATOM 658 CA VAL A 42 -1.000 3.679 5.369 1.00 0.00 C ATOM 659 C VAL A 42 -2.224 3.736 6.297 1.00 0.00 C ATOM 660 O VAL A 42 -3.093 4.567 6.094 1.00 0.00 O ATOM 661 CB VAL A 42 -1.091 2.511 4.371 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.444 2.487 3.647 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.018 2.659 3.325 1.00 0.00 C ATOM 0 H VAL A 42 0.809 2.728 5.999 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.970 4.600 4.788 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.982 1.582 4.931 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.469 1.648 2.951 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.246 2.377 4.377 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.579 3.419 3.098 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.040 1.835 2.614 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.105 3.604 2.796 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.989 2.644 3.820 1.00 0.00 H new ATOM 673 N ARG A 43 -2.287 2.877 7.291 1.00 0.00 N ATOM 674 CA ARG A 43 -3.423 2.850 8.249 1.00 0.00 C ATOM 675 C ARG A 43 -3.273 3.927 9.339 1.00 0.00 C ATOM 676 O ARG A 43 -4.257 4.268 9.970 1.00 0.00 O ATOM 677 CB ARG A 43 -3.530 1.448 8.858 1.00 0.00 C ATOM 678 CG ARG A 43 -4.397 0.538 7.981 1.00 0.00 C ATOM 679 CD ARG A 43 -5.161 -0.470 8.848 1.00 0.00 C ATOM 680 NE ARG A 43 -6.509 0.072 9.192 1.00 0.00 N ATOM 681 CZ ARG A 43 -7.553 -0.257 8.478 1.00 0.00 C ATOM 682 NH1 ARG A 43 -7.891 0.466 7.441 1.00 0.00 N ATOM 683 NH2 ARG A 43 -8.254 -1.310 8.812 1.00 0.00 N ATOM 0 H ARG A 43 -1.571 2.175 7.476 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.344 3.079 7.713 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.535 1.016 8.965 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.959 1.513 9.858 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.101 1.140 7.406 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.770 0.009 7.264 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.265 -1.415 8.315 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.600 -0.678 9.759 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.616 0.702 9.987 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.340 1.287 7.190 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.706 0.209 6.884 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -7.984 -1.866 9.623 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.070 -1.575 8.261 1.00 0.00 H new ATOM 697 N GLU A 44 -2.088 4.462 9.552 1.00 0.00 N ATOM 698 CA GLU A 44 -1.854 5.525 10.579 1.00 0.00 C ATOM 699 C GLU A 44 -2.503 6.797 10.030 1.00 0.00 C ATOM 700 O GLU A 44 -3.226 7.489 10.722 1.00 0.00 O ATOM 701 CB GLU A 44 -0.336 5.690 10.799 1.00 0.00 C ATOM 702 CG GLU A 44 0.117 7.136 11.046 1.00 0.00 C ATOM 703 CD GLU A 44 -0.212 7.604 12.471 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.410 7.110 13.398 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.079 8.451 12.613 1.00 0.00 O ATOM 0 H GLU A 44 -1.250 4.193 9.037 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.287 5.280 11.549 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.036 5.078 11.650 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.189 5.302 9.926 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.191 7.214 10.877 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.367 7.796 10.326 1.00 0.00 H new ATOM 712 N HIS A 45 -2.230 7.077 8.778 1.00 0.00 N ATOM 713 CA HIS A 45 -2.774 8.269 8.077 1.00 0.00 C ATOM 714 C HIS A 45 -4.173 7.986 7.504 1.00 0.00 C ATOM 715 O HIS A 45 -4.875 8.918 7.159 1.00 0.00 O ATOM 716 CB HIS A 45 -1.757 8.608 6.992 1.00 0.00 C ATOM 717 CG HIS A 45 -0.426 8.880 7.648 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.183 9.980 8.456 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.747 8.170 7.634 1.00 0.00 C ATOM 720 CE1 HIS A 45 1.090 9.894 8.885 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.705 8.809 8.413 1.00 0.00 N ATOM 0 H HIS A 45 -1.625 6.498 8.195 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.910 9.113 8.753 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.669 7.783 6.285 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.085 9.480 6.425 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.848 10.720 8.684 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.904 7.247 7.095 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.558 10.618 9.535 1.00 0.00 H new ATOM 729 N ASN A 46 -4.564 6.728 7.412 1.00 0.00 N ATOM 730 CA ASN A 46 -5.900 6.289 6.881 1.00 0.00 C ATOM 731 C ASN A 46 -5.998 6.513 5.364 1.00 0.00 C ATOM 732 O ASN A 46 -7.033 6.878 4.829 1.00 0.00 O ATOM 733 CB ASN A 46 -6.986 7.065 7.623 1.00 0.00 C ATOM 734 CG ASN A 46 -8.361 6.399 7.496 1.00 0.00 C ATOM 735 OD1 ASN A 46 -9.263 6.961 6.909 1.00 0.00 O ATOM 736 ND2 ASN A 46 -8.580 5.222 8.018 1.00 0.00 N ATOM 0 H ASN A 46 -3.973 5.948 7.701 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.029 5.220 7.048 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.718 7.144 8.677 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.038 8.080 7.230 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.499 4.788 7.929 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.832 4.737 8.514 1.00 0.00 H new ATOM 743 N TYR A 47 -4.908 6.283 4.682 1.00 0.00 N ATOM 744 CA TYR A 47 -4.843 6.450 3.195 1.00 0.00 C ATOM 745 C TYR A 47 -5.474 5.229 2.508 1.00 0.00 C ATOM 746 O TYR A 47 -5.149 4.099 2.826 1.00 0.00 O ATOM 747 CB TYR A 47 -3.380 6.623 2.774 1.00 0.00 C ATOM 748 CG TYR A 47 -3.256 7.158 1.364 1.00 0.00 C ATOM 749 CD1 TYR A 47 -4.004 8.266 0.945 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.377 6.535 0.472 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.872 8.747 -0.364 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.243 7.015 -0.836 1.00 0.00 C ATOM 753 CZ TYR A 47 -2.991 8.121 -1.255 1.00 0.00 C ATOM 754 OH TYR A 47 -2.852 8.593 -2.546 1.00 0.00 O ATOM 0 H TYR A 47 -4.032 5.977 5.105 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.402 7.335 2.893 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.882 7.303 3.465 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.867 5.664 2.845 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.683 8.750 1.632 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.800 5.681 0.794 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.450 9.601 -0.686 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.563 6.532 -1.522 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.199 8.042 -3.027 1.00 0.00 H new