USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=12 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 24 LYS NZ :NH3+ -168:sc= 1.19 (180deg=0) USER MOD Set 1.2: A 28 TYR OH : rot 30:sc= 1 USER MOD Set 2.1: A 18 SER OG : rot 180:sc= -0.725! USER MOD Set 2.2: A 22 ASN : amide:sc= -0.335 K(o=-1.1,f=-2.7) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0054 USER MOD Single : A 16 THR OG1 : rot -162:sc= 0.395 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.446 K(o=-0.45,f=-1.9!) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0459 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 160:sc= -0.03 USER MOD Single : A 37 LYS NZ :NH3+ -133:sc= -0.0512 (180deg=-0.806) USER MOD Single : A 39 MET CE :methyl -143:sc= -7.24! (180deg=-9.81!) USER MOD Single : A 45 HIS : no HD1:sc= -0.861 K(o=-0.86,f=0.24) USER MOD Single : A 46 ASN : amide:sc= 0.475 X(o=0.48,f=-0.0044) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 -0.480 11.490 0.694 1.00 0.00 N ATOM 21 CA LYS A 2 -0.196 10.993 -0.695 1.00 0.00 C ATOM 22 C LYS A 2 0.756 9.787 -0.691 1.00 0.00 C ATOM 23 O LYS A 2 1.508 9.576 0.242 1.00 0.00 O ATOM 24 CB LYS A 2 0.431 12.098 -1.552 1.00 0.00 C ATOM 25 CG LYS A 2 -0.589 13.211 -1.819 1.00 0.00 C ATOM 26 CD LYS A 2 -0.583 13.599 -3.303 1.00 0.00 C ATOM 27 CE LYS A 2 -1.374 12.575 -4.123 1.00 0.00 C ATOM 28 NZ LYS A 2 -1.060 12.729 -5.575 1.00 0.00 N ATOM 0 HA LYS A 2 -1.155 10.688 -1.115 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.303 12.510 -1.045 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.779 11.681 -2.497 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.585 12.877 -1.528 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.354 14.082 -1.208 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.019 14.590 -3.429 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.443 13.653 -3.668 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.127 11.565 -3.794 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.443 12.712 -3.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.601 12.030 -6.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.317 13.688 -5.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.043 12.577 -5.728 1.00 0.00 H new ATOM 42 N LEU A 3 0.710 9.007 -1.748 1.00 0.00 N ATOM 43 CA LEU A 3 1.572 7.792 -1.898 1.00 0.00 C ATOM 44 C LEU A 3 3.057 8.148 -1.754 1.00 0.00 C ATOM 45 O LEU A 3 3.770 7.477 -1.028 1.00 0.00 O ATOM 46 CB LEU A 3 1.349 7.155 -3.276 1.00 0.00 C ATOM 47 CG LEU A 3 1.083 5.653 -3.136 1.00 0.00 C ATOM 48 CD1 LEU A 3 0.959 5.022 -4.521 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.239 4.967 -2.401 1.00 0.00 C ATOM 0 H LEU A 3 0.087 9.171 -2.539 1.00 0.00 H new ATOM 0 HA LEU A 3 1.296 7.090 -1.111 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.506 7.635 -3.773 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.224 7.318 -3.905 1.00 0.00 H new ATOM 0 HG LEU A 3 0.160 5.523 -2.571 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.770 3.953 -4.418 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.133 5.487 -5.060 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.885 5.175 -5.075 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.031 3.901 -2.311 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.163 5.111 -2.961 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.346 5.401 -1.407 1.00 0.00 H new ATOM 61 N ASP A 4 3.498 9.188 -2.431 1.00 0.00 N ATOM 62 CA ASP A 4 4.923 9.641 -2.372 1.00 0.00 C ATOM 63 C ASP A 4 5.296 9.966 -0.916 1.00 0.00 C ATOM 64 O ASP A 4 6.359 9.587 -0.455 1.00 0.00 O ATOM 65 CB ASP A 4 5.096 10.894 -3.250 1.00 0.00 C ATOM 66 CG ASP A 4 6.101 10.691 -4.396 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.179 10.162 -4.166 1.00 0.00 O ATOM 68 OD2 ASP A 4 5.771 11.080 -5.506 1.00 0.00 O ATOM 0 H ASP A 4 2.907 9.755 -3.039 1.00 0.00 H new ATOM 0 HA ASP A 4 5.577 8.851 -2.741 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.129 11.174 -3.668 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.427 11.725 -2.627 1.00 0.00 H new ATOM 73 N GLU A 5 4.427 10.652 -0.205 1.00 0.00 N ATOM 74 CA GLU A 5 4.667 11.027 1.220 1.00 0.00 C ATOM 75 C GLU A 5 4.598 9.791 2.129 1.00 0.00 C ATOM 76 O GLU A 5 5.453 9.602 2.974 1.00 0.00 O ATOM 77 CB GLU A 5 3.682 12.148 1.550 1.00 0.00 C ATOM 78 CG GLU A 5 2.502 11.758 2.436 1.00 0.00 C ATOM 79 CD GLU A 5 1.736 13.035 2.799 1.00 0.00 C ATOM 80 OE1 GLU A 5 0.921 13.469 2.001 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.978 13.569 3.867 1.00 0.00 O ATOM 0 H GLU A 5 3.532 10.976 -0.572 1.00 0.00 H new ATOM 0 HA GLU A 5 5.673 11.409 1.394 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.229 12.954 2.040 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.292 12.550 0.615 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.849 11.058 1.914 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.853 11.255 3.337 1.00 0.00 H new ATOM 88 N ILE A 6 3.605 8.950 1.948 1.00 0.00 N ATOM 89 CA ILE A 6 3.449 7.703 2.759 1.00 0.00 C ATOM 90 C ILE A 6 4.695 6.829 2.519 1.00 0.00 C ATOM 91 O ILE A 6 5.126 6.129 3.419 1.00 0.00 O ATOM 92 CB ILE A 6 2.139 7.010 2.338 1.00 0.00 C ATOM 93 CG1 ILE A 6 0.991 7.876 2.878 1.00 0.00 C ATOM 94 CG2 ILE A 6 2.041 5.575 2.874 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.313 7.095 3.073 1.00 0.00 C ATOM 0 H ILE A 6 2.875 9.084 1.249 1.00 0.00 H new ATOM 0 HA ILE A 6 3.380 7.905 3.828 1.00 0.00 H new ATOM 0 HB ILE A 6 2.095 6.922 1.252 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.291 8.313 3.830 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.813 8.702 2.190 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.100 5.129 2.550 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.873 4.985 2.490 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.080 5.590 3.963 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.084 7.764 3.456 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.635 6.680 2.118 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.149 6.285 3.784 1.00 0.00 H new ATOM 107 N ALA A 7 5.269 6.885 1.332 1.00 0.00 N ATOM 108 CA ALA A 7 6.493 6.093 0.990 1.00 0.00 C ATOM 109 C ALA A 7 7.672 6.636 1.807 1.00 0.00 C ATOM 110 O ALA A 7 8.419 5.857 2.362 1.00 0.00 O ATOM 111 CB ALA A 7 6.816 6.213 -0.504 1.00 0.00 C ATOM 0 H ALA A 7 4.925 7.466 0.568 1.00 0.00 H new ATOM 0 HA ALA A 7 6.316 5.043 1.223 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.709 5.630 -0.731 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.977 5.835 -1.089 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.992 7.259 -0.755 1.00 0.00 H new ATOM 117 N ARG A 8 7.827 7.944 1.885 1.00 0.00 N ATOM 118 CA ARG A 8 8.943 8.558 2.673 1.00 0.00 C ATOM 119 C ARG A 8 8.647 8.417 4.179 1.00 0.00 C ATOM 120 O ARG A 8 9.563 8.358 4.980 1.00 0.00 O ATOM 121 CB ARG A 8 9.160 10.027 2.265 1.00 0.00 C ATOM 122 CG ARG A 8 7.940 10.896 2.579 1.00 0.00 C ATOM 123 CD ARG A 8 8.307 12.382 2.540 1.00 0.00 C ATOM 124 NE ARG A 8 7.458 13.120 3.523 1.00 0.00 N ATOM 125 CZ ARG A 8 7.971 13.519 4.657 1.00 0.00 C ATOM 126 NH1 ARG A 8 7.989 12.707 5.682 1.00 0.00 N ATOM 127 NH2 ARG A 8 8.462 14.729 4.756 1.00 0.00 N ATOM 0 H ARG A 8 7.214 8.618 1.426 1.00 0.00 H new ATOM 0 HA ARG A 8 9.872 8.030 2.456 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.031 10.423 2.787 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.377 10.079 1.198 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.148 10.693 1.858 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.548 10.639 3.563 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.362 12.515 2.779 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.155 12.781 1.537 1.00 0.00 H new ATOM 0 HE ARG A 8 6.479 13.312 3.309 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.604 11.767 5.594 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.388 13.014 6.569 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.443 15.355 3.951 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.864 15.046 5.638 1.00 0.00 H new ATOM 141 N LEU A 9 7.385 8.352 4.555 1.00 0.00 N ATOM 142 CA LEU A 9 6.964 8.200 5.979 1.00 0.00 C ATOM 143 C LEU A 9 7.232 6.745 6.389 1.00 0.00 C ATOM 144 O LEU A 9 7.735 6.490 7.468 1.00 0.00 O ATOM 145 CB LEU A 9 5.458 8.496 6.116 1.00 0.00 C ATOM 146 CG LEU A 9 5.149 9.459 7.272 1.00 0.00 C ATOM 147 CD1 LEU A 9 6.030 9.180 8.491 1.00 0.00 C ATOM 148 CD2 LEU A 9 5.351 10.907 6.813 1.00 0.00 C ATOM 0 H LEU A 9 6.605 8.401 3.900 1.00 0.00 H new ATOM 0 HA LEU A 9 7.516 8.893 6.613 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.089 8.923 5.184 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.920 7.561 6.273 1.00 0.00 H new ATOM 0 HG LEU A 9 4.110 9.304 7.564 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.782 9.881 9.288 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.859 8.161 8.838 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.078 9.298 8.217 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.130 11.584 7.638 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.384 11.047 6.495 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.683 11.121 5.979 1.00 0.00 H new ATOM 160 N ALA A 10 6.900 5.809 5.525 1.00 0.00 N ATOM 161 CA ALA A 10 7.108 4.350 5.788 1.00 0.00 C ATOM 162 C ALA A 10 8.592 3.995 5.620 1.00 0.00 C ATOM 163 O ALA A 10 9.129 3.217 6.389 1.00 0.00 O ATOM 164 CB ALA A 10 6.282 3.525 4.795 1.00 0.00 C ATOM 0 H ALA A 10 6.479 6.008 4.618 1.00 0.00 H new ATOM 0 HA ALA A 10 6.793 4.126 6.807 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.435 2.463 4.988 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.226 3.767 4.912 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.597 3.758 3.778 1.00 0.00 H new ATOM 170 N GLY A 11 9.237 4.564 4.625 1.00 0.00 N ATOM 171 CA GLY A 11 10.682 4.306 4.354 1.00 0.00 C ATOM 172 C GLY A 11 10.918 3.490 3.076 1.00 0.00 C ATOM 173 O GLY A 11 11.899 2.768 3.009 1.00 0.00 O ATOM 0 H GLY A 11 8.803 5.216 3.972 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.206 5.258 4.272 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.116 3.776 5.202 1.00 0.00 H new ATOM 177 N VAL A 12 10.061 3.601 2.088 1.00 0.00 N ATOM 178 CA VAL A 12 10.229 2.845 0.798 1.00 0.00 C ATOM 179 C VAL A 12 10.112 3.818 -0.389 1.00 0.00 C ATOM 180 O VAL A 12 10.370 4.998 -0.226 1.00 0.00 O ATOM 181 CB VAL A 12 9.241 1.664 0.662 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.293 0.747 1.877 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.791 2.110 0.470 1.00 0.00 C ATOM 0 H VAL A 12 9.233 4.196 2.120 1.00 0.00 H new ATOM 0 HA VAL A 12 11.224 2.399 0.800 1.00 0.00 H new ATOM 0 HB VAL A 12 9.564 1.131 -0.232 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.585 -0.071 1.746 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.299 0.343 1.985 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.032 1.313 2.771 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.149 1.233 0.381 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.477 2.704 1.328 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.712 2.711 -0.436 1.00 0.00 H new ATOM 193 N SER A 13 9.731 3.354 -1.562 1.00 0.00 N ATOM 194 CA SER A 13 9.587 4.230 -2.765 1.00 0.00 C ATOM 195 C SER A 13 8.105 4.379 -3.137 1.00 0.00 C ATOM 196 O SER A 13 7.238 3.699 -2.607 1.00 0.00 O ATOM 197 CB SER A 13 10.350 3.626 -3.951 1.00 0.00 C ATOM 198 OG SER A 13 11.673 4.143 -3.978 1.00 0.00 O ATOM 0 H SER A 13 9.509 2.374 -1.734 1.00 0.00 H new ATOM 0 HA SER A 13 10.000 5.211 -2.531 1.00 0.00 H new ATOM 0 HB2 SER A 13 10.375 2.540 -3.866 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.838 3.861 -4.884 1.00 0.00 H new ATOM 0 HG SER A 13 12.160 3.755 -4.735 1.00 0.00 H new ATOM 204 N ARG A 14 7.844 5.280 -4.057 1.00 0.00 N ATOM 205 CA ARG A 14 6.466 5.582 -4.562 1.00 0.00 C ATOM 206 C ARG A 14 5.648 4.310 -4.836 1.00 0.00 C ATOM 207 O ARG A 14 4.497 4.259 -4.446 1.00 0.00 O ATOM 208 CB ARG A 14 6.570 6.407 -5.852 1.00 0.00 C ATOM 209 CG ARG A 14 5.477 7.476 -5.899 1.00 0.00 C ATOM 210 CD ARG A 14 5.577 8.245 -7.221 1.00 0.00 C ATOM 211 NE ARG A 14 4.294 8.955 -7.499 1.00 0.00 N ATOM 212 CZ ARG A 14 4.244 9.869 -8.434 1.00 0.00 C ATOM 213 NH1 ARG A 14 4.713 11.065 -8.188 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.728 9.578 -9.603 1.00 0.00 N ATOM 0 H ARG A 14 8.569 5.845 -4.499 1.00 0.00 H new ATOM 0 HA ARG A 14 5.947 6.143 -3.785 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.551 6.880 -5.909 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.481 5.751 -6.718 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.495 7.012 -5.808 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.585 8.161 -5.058 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.396 8.963 -7.172 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.805 7.557 -8.035 1.00 0.00 H new ATOM 0 HE ARG A 14 3.458 8.728 -6.961 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.113 11.278 -7.274 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.679 11.785 -8.910 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.367 8.641 -9.782 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.688 10.288 -10.334 1.00 0.00 H new ATOM 228 N THR A 15 6.202 3.309 -5.484 1.00 0.00 N ATOM 229 CA THR A 15 5.427 2.061 -5.769 1.00 0.00 C ATOM 230 C THR A 15 5.561 1.018 -4.659 1.00 0.00 C ATOM 231 O THR A 15 4.601 0.323 -4.398 1.00 0.00 O ATOM 232 CB THR A 15 5.831 1.374 -7.075 1.00 0.00 C ATOM 233 OG1 THR A 15 6.906 2.034 -7.735 1.00 0.00 O ATOM 234 CG2 THR A 15 4.619 1.323 -7.998 1.00 0.00 C ATOM 0 H THR A 15 7.162 3.306 -5.828 1.00 0.00 H new ATOM 0 HA THR A 15 4.398 2.413 -5.843 1.00 0.00 H new ATOM 0 HB THR A 15 6.178 0.370 -6.829 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.126 1.555 -8.561 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.894 0.835 -8.933 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.819 0.760 -7.517 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.276 2.337 -8.205 1.00 0.00 H new ATOM 242 N THR A 16 6.700 0.901 -4.021 1.00 0.00 N ATOM 243 CA THR A 16 6.876 -0.106 -2.925 1.00 0.00 C ATOM 244 C THR A 16 5.841 0.168 -1.841 1.00 0.00 C ATOM 245 O THR A 16 5.211 -0.744 -1.339 1.00 0.00 O ATOM 246 CB THR A 16 8.252 -0.074 -2.256 1.00 0.00 C ATOM 247 OG1 THR A 16 9.095 0.944 -2.787 1.00 0.00 O ATOM 248 CG2 THR A 16 8.927 -1.443 -2.380 1.00 0.00 C ATOM 0 H THR A 16 7.526 1.467 -4.215 1.00 0.00 H new ATOM 0 HA THR A 16 6.761 -1.084 -3.393 1.00 0.00 H new ATOM 0 HB THR A 16 8.094 0.162 -1.204 1.00 0.00 H new ATOM 0 HG1 THR A 16 10.027 0.754 -2.550 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.906 -1.411 -1.901 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.310 -2.198 -1.894 1.00 0.00 H new ATOM 0 HG23 THR A 16 9.047 -1.696 -3.434 1.00 0.00 H new ATOM 256 N ALA A 17 5.677 1.422 -1.507 1.00 0.00 N ATOM 257 CA ALA A 17 4.687 1.830 -0.469 1.00 0.00 C ATOM 258 C ALA A 17 3.299 1.590 -1.069 1.00 0.00 C ATOM 259 O ALA A 17 2.399 1.188 -0.358 1.00 0.00 O ATOM 260 CB ALA A 17 4.931 3.289 -0.071 1.00 0.00 C ATOM 0 H ALA A 17 6.199 2.195 -1.919 1.00 0.00 H new ATOM 0 HA ALA A 17 4.780 1.251 0.450 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.207 3.585 0.688 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.939 3.393 0.330 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.821 3.928 -0.947 1.00 0.00 H new ATOM 266 N SER A 18 3.155 1.813 -2.360 1.00 0.00 N ATOM 267 CA SER A 18 1.868 1.594 -3.089 1.00 0.00 C ATOM 268 C SER A 18 1.396 0.163 -2.803 1.00 0.00 C ATOM 269 O SER A 18 0.213 -0.055 -2.633 1.00 0.00 O ATOM 270 CB SER A 18 2.128 1.747 -4.593 1.00 0.00 C ATOM 271 OG SER A 18 0.915 2.030 -5.278 1.00 0.00 O ATOM 0 H SER A 18 3.911 2.151 -2.956 1.00 0.00 H new ATOM 0 HA SER A 18 1.113 2.312 -2.769 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.846 2.549 -4.765 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.571 0.832 -4.987 1.00 0.00 H new ATOM 0 HG SER A 18 1.095 2.126 -6.236 1.00 0.00 H new ATOM 277 N TYR A 19 2.314 -0.782 -2.738 1.00 0.00 N ATOM 278 CA TYR A 19 2.001 -2.217 -2.456 1.00 0.00 C ATOM 279 C TYR A 19 1.141 -2.271 -1.198 1.00 0.00 C ATOM 280 O TYR A 19 0.113 -2.922 -1.162 1.00 0.00 O ATOM 281 CB TYR A 19 3.299 -2.972 -2.166 1.00 0.00 C ATOM 282 CG TYR A 19 4.272 -2.972 -3.337 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.944 -2.406 -4.580 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.533 -3.554 -3.167 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.860 -2.419 -5.636 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.451 -3.568 -4.222 1.00 0.00 C ATOM 287 CZ TYR A 19 6.118 -3.001 -5.458 1.00 0.00 C ATOM 288 OH TYR A 19 7.025 -3.016 -6.498 1.00 0.00 O ATOM 0 H TYR A 19 3.308 -0.601 -2.876 1.00 0.00 H new ATOM 0 HA TYR A 19 1.490 -2.662 -3.310 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.785 -2.525 -1.299 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.060 -4.002 -1.901 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.973 -1.955 -4.722 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.799 -3.994 -2.217 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.596 -1.980 -6.587 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.422 -4.019 -4.082 1.00 0.00 H new ATOM 0 HH TYR A 19 7.850 -3.457 -6.206 1.00 0.00 H new ATOM 298 N VAL A 20 1.595 -1.565 -0.190 1.00 0.00 N ATOM 299 CA VAL A 20 0.872 -1.508 1.102 1.00 0.00 C ATOM 300 C VAL A 20 -0.424 -0.683 0.970 1.00 0.00 C ATOM 301 O VAL A 20 -1.436 -1.055 1.536 1.00 0.00 O ATOM 302 CB VAL A 20 1.806 -0.952 2.187 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.046 -0.524 3.450 1.00 0.00 C ATOM 304 CG2 VAL A 20 2.811 -2.044 2.570 1.00 0.00 C ATOM 0 H VAL A 20 2.455 -1.017 -0.218 1.00 0.00 H new ATOM 0 HA VAL A 20 0.573 -2.514 1.396 1.00 0.00 H new ATOM 0 HB VAL A 20 2.302 -0.070 1.781 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.751 -0.138 4.186 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.326 0.254 3.195 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.520 -1.383 3.867 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.483 -1.666 3.340 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.276 -2.914 2.950 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.390 -2.330 1.692 1.00 0.00 H new ATOM 314 N ILE A 21 -0.398 0.417 0.243 1.00 0.00 N ATOM 315 CA ILE A 21 -1.594 1.298 0.055 1.00 0.00 C ATOM 316 C ILE A 21 -2.715 0.588 -0.715 1.00 0.00 C ATOM 317 O ILE A 21 -3.851 0.594 -0.267 1.00 0.00 O ATOM 318 CB ILE A 21 -1.210 2.586 -0.678 1.00 0.00 C ATOM 319 CG1 ILE A 21 0.081 3.142 -0.063 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.354 3.592 -0.544 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.141 4.672 0.016 1.00 0.00 C ATOM 0 H ILE A 21 0.436 0.747 -0.243 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.965 1.542 1.050 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.038 2.390 -1.736 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.195 2.734 0.942 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.929 2.788 -0.649 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.091 4.514 -1.063 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.260 3.174 -0.984 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.528 3.806 0.510 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.087 4.976 0.463 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.062 5.091 -0.987 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.684 5.037 0.628 1.00 0.00 H new ATOM 333 N ASN A 22 -2.402 -0.010 -1.845 1.00 0.00 N ATOM 334 CA ASN A 22 -3.439 -0.726 -2.650 1.00 0.00 C ATOM 335 C ASN A 22 -3.736 -2.098 -2.023 1.00 0.00 C ATOM 336 O ASN A 22 -4.835 -2.596 -2.186 1.00 0.00 O ATOM 337 CB ASN A 22 -3.052 -0.953 -4.122 1.00 0.00 C ATOM 338 CG ASN A 22 -1.747 -0.299 -4.590 1.00 0.00 C ATOM 339 OD1 ASN A 22 -0.809 -0.996 -4.931 1.00 0.00 O ATOM 340 ND2 ASN A 22 -1.639 1.003 -4.632 1.00 0.00 N ATOM 0 H ASN A 22 -1.463 -0.030 -2.244 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.312 -0.074 -2.638 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.978 -2.027 -4.294 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.863 -0.585 -4.750 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.770 1.433 -4.950 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.423 1.589 -4.347 1.00 0.00 H new ATOM 347 N GLY A 23 -2.796 -2.699 -1.323 1.00 0.00 N ATOM 348 CA GLY A 23 -3.008 -4.035 -0.680 1.00 0.00 C ATOM 349 C GLY A 23 -2.537 -5.150 -1.618 1.00 0.00 C ATOM 350 O GLY A 23 -3.234 -6.130 -1.810 1.00 0.00 O ATOM 0 H GLY A 23 -1.868 -2.305 -1.169 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.461 -4.085 0.261 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.063 -4.170 -0.443 1.00 0.00 H new ATOM 354 N LYS A 24 -1.368 -4.992 -2.192 1.00 0.00 N ATOM 355 CA LYS A 24 -0.775 -5.986 -3.131 1.00 0.00 C ATOM 356 C LYS A 24 0.629 -6.431 -2.688 1.00 0.00 C ATOM 357 O LYS A 24 1.338 -7.036 -3.472 1.00 0.00 O ATOM 358 CB LYS A 24 -0.656 -5.289 -4.472 1.00 0.00 C ATOM 359 CG LYS A 24 -1.874 -5.572 -5.352 1.00 0.00 C ATOM 360 CD LYS A 24 -2.571 -4.257 -5.715 1.00 0.00 C ATOM 361 CE LYS A 24 -2.808 -4.191 -7.227 1.00 0.00 C ATOM 362 NZ LYS A 24 -1.858 -3.224 -7.849 1.00 0.00 N ATOM 0 H LYS A 24 -0.778 -4.175 -2.037 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.405 -6.875 -3.167 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.557 -4.214 -4.319 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.249 -5.624 -4.980 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.566 -6.093 -6.259 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.568 -6.229 -4.828 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.521 -4.181 -5.186 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.960 -3.412 -5.397 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.675 -5.179 -7.668 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.835 -3.887 -7.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.151 -3.030 -8.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.859 -2.338 -7.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.900 -3.629 -7.848 1.00 0.00 H new ATOM 376 N ALA A 25 1.021 -6.137 -1.469 1.00 0.00 N ATOM 377 CA ALA A 25 2.367 -6.514 -0.924 1.00 0.00 C ATOM 378 C ALA A 25 2.761 -7.947 -1.316 1.00 0.00 C ATOM 379 O ALA A 25 3.801 -8.136 -1.927 1.00 0.00 O ATOM 380 CB ALA A 25 2.353 -6.355 0.599 1.00 0.00 C ATOM 0 H ALA A 25 0.438 -5.630 -0.803 1.00 0.00 H new ATOM 0 HA ALA A 25 3.115 -5.850 -1.357 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.328 -6.627 1.002 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.131 -5.319 0.855 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.590 -7.005 1.026 1.00 0.00 H new ATOM 386 N LYS A 26 1.937 -8.915 -0.974 1.00 0.00 N ATOM 387 CA LYS A 26 2.171 -10.352 -1.287 1.00 0.00 C ATOM 388 C LYS A 26 2.335 -10.545 -2.805 1.00 0.00 C ATOM 389 O LYS A 26 3.174 -11.317 -3.230 1.00 0.00 O ATOM 390 CB LYS A 26 0.968 -11.177 -0.811 1.00 0.00 C ATOM 391 CG LYS A 26 0.680 -10.996 0.687 1.00 0.00 C ATOM 392 CD LYS A 26 1.763 -11.678 1.528 1.00 0.00 C ATOM 393 CE LYS A 26 1.203 -12.911 2.249 1.00 0.00 C ATOM 394 NZ LYS A 26 0.941 -14.017 1.278 1.00 0.00 N ATOM 0 H LYS A 26 1.069 -8.748 -0.464 1.00 0.00 H new ATOM 0 HA LYS A 26 3.079 -10.680 -0.780 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.086 -10.890 -1.384 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.152 -12.232 -1.017 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.638 -9.934 0.929 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.296 -11.417 0.929 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.594 -11.973 0.887 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.159 -10.973 2.259 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.909 -13.247 3.008 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.280 -12.648 2.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.563 -14.842 1.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.250 -13.700 0.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.828 -14.280 0.803 1.00 0.00 H new ATOM 408 N GLN A 27 1.543 -9.846 -3.592 1.00 0.00 N ATOM 409 CA GLN A 27 1.587 -9.924 -5.091 1.00 0.00 C ATOM 410 C GLN A 27 2.984 -9.577 -5.609 1.00 0.00 C ATOM 411 O GLN A 27 3.503 -10.234 -6.492 1.00 0.00 O ATOM 412 CB GLN A 27 0.660 -8.875 -5.715 1.00 0.00 C ATOM 413 CG GLN A 27 -0.759 -8.978 -5.150 1.00 0.00 C ATOM 414 CD GLN A 27 -1.823 -8.884 -6.251 1.00 0.00 C ATOM 415 OE1 GLN A 27 -1.574 -9.144 -7.412 1.00 0.00 O ATOM 416 NE2 GLN A 27 -3.036 -8.518 -5.942 1.00 0.00 N ATOM 0 H GLN A 27 0.839 -9.198 -3.238 1.00 0.00 H new ATOM 0 HA GLN A 27 1.293 -10.939 -5.357 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.057 -7.878 -5.526 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.633 -9.008 -6.797 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.870 -9.923 -4.618 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.918 -8.182 -4.423 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.270 -8.294 -4.975 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.750 -8.455 -6.668 1.00 0.00 H new ATOM 425 N TYR A 28 3.557 -8.538 -5.053 1.00 0.00 N ATOM 426 CA TYR A 28 4.900 -8.049 -5.442 1.00 0.00 C ATOM 427 C TYR A 28 5.973 -8.868 -4.711 1.00 0.00 C ATOM 428 O TYR A 28 6.274 -9.959 -5.162 1.00 0.00 O ATOM 429 CB TYR A 28 4.881 -6.551 -5.104 1.00 0.00 C ATOM 430 CG TYR A 28 3.814 -5.842 -5.913 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.810 -5.917 -7.311 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.822 -5.099 -5.263 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.827 -5.253 -8.054 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.840 -4.438 -6.005 1.00 0.00 C ATOM 435 CZ TYR A 28 1.839 -4.512 -7.398 1.00 0.00 C ATOM 436 OH TYR A 28 0.864 -3.848 -8.117 1.00 0.00 O ATOM 0 H TYR A 28 3.120 -7.990 -4.312 1.00 0.00 H new ATOM 0 HA TYR A 28 5.142 -8.172 -6.498 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.691 -6.414 -4.040 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.857 -6.112 -5.313 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.570 -6.491 -7.820 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.816 -5.036 -4.185 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.832 -5.313 -9.132 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.077 -3.866 -5.497 1.00 0.00 H new ATOM 0 HH TYR A 28 0.688 -4.330 -8.952 1.00 0.00 H new ATOM 446 N ARG A 29 6.531 -8.384 -3.622 1.00 0.00 N ATOM 447 CA ARG A 29 7.577 -9.131 -2.854 1.00 0.00 C ATOM 448 C ARG A 29 7.769 -8.572 -1.437 1.00 0.00 C ATOM 449 O ARG A 29 8.862 -8.591 -0.895 1.00 0.00 O ATOM 450 CB ARG A 29 8.896 -9.167 -3.642 1.00 0.00 C ATOM 451 CG ARG A 29 9.024 -10.496 -4.385 1.00 0.00 C ATOM 452 CD ARG A 29 10.499 -10.863 -4.564 1.00 0.00 C ATOM 453 NE ARG A 29 10.597 -12.130 -5.345 1.00 0.00 N ATOM 454 CZ ARG A 29 10.529 -13.287 -4.738 1.00 0.00 C ATOM 455 NH1 ARG A 29 9.358 -13.826 -4.510 1.00 0.00 N ATOM 456 NH2 ARG A 29 11.629 -13.889 -4.365 1.00 0.00 N ATOM 0 H ARG A 29 6.295 -7.475 -3.225 1.00 0.00 H new ATOM 0 HA ARG A 29 7.229 -10.156 -2.729 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.928 -8.340 -4.351 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.739 -9.038 -2.963 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.511 -11.282 -3.830 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.539 -10.425 -5.359 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.026 -10.061 -5.081 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.977 -10.983 -3.592 1.00 0.00 H new ATOM 0 HE ARG A 29 10.718 -12.094 -6.357 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.509 -13.344 -4.805 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.295 -14.728 -4.037 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.534 -13.456 -4.548 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.581 -14.791 -3.891 1.00 0.00 H new ATOM 470 N VAL A 30 6.711 -8.093 -0.834 1.00 0.00 N ATOM 471 CA VAL A 30 6.779 -7.538 0.548 1.00 0.00 C ATOM 472 C VAL A 30 5.749 -8.327 1.372 1.00 0.00 C ATOM 473 O VAL A 30 4.880 -7.800 2.033 1.00 0.00 O ATOM 474 CB VAL A 30 6.572 -6.005 0.526 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.239 -5.348 -0.684 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.109 -5.600 0.442 1.00 0.00 C ATOM 0 H VAL A 30 5.782 -8.064 -1.254 1.00 0.00 H new ATOM 0 HA VAL A 30 7.757 -7.659 1.014 1.00 0.00 H new ATOM 0 HB VAL A 30 7.015 -5.672 1.465 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.066 -4.272 -0.655 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.311 -5.544 -0.659 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.816 -5.759 -1.601 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.033 -4.513 0.430 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.671 -6.004 -0.471 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.573 -5.992 1.306 1.00 0.00 H new ATOM 486 N SER A 31 5.875 -9.632 1.298 1.00 0.00 N ATOM 487 CA SER A 31 4.994 -10.619 1.996 1.00 0.00 C ATOM 488 C SER A 31 4.686 -10.260 3.461 1.00 0.00 C ATOM 489 O SER A 31 3.615 -10.573 3.952 1.00 0.00 O ATOM 490 CB SER A 31 5.635 -12.003 1.867 1.00 0.00 C ATOM 491 OG SER A 31 4.624 -13.001 1.913 1.00 0.00 O ATOM 0 H SER A 31 6.605 -10.077 0.742 1.00 0.00 H new ATOM 0 HA SER A 31 4.018 -10.606 1.512 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.188 -12.073 0.930 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.352 -12.160 2.673 1.00 0.00 H new ATOM 0 HG SER A 31 5.035 -13.887 1.829 1.00 0.00 H new ATOM 497 N ASP A 32 5.605 -9.612 4.136 1.00 0.00 N ATOM 498 CA ASP A 32 5.419 -9.199 5.566 1.00 0.00 C ATOM 499 C ASP A 32 6.409 -8.109 5.983 1.00 0.00 C ATOM 500 O ASP A 32 6.030 -7.185 6.678 1.00 0.00 O ATOM 501 CB ASP A 32 5.558 -10.393 6.513 1.00 0.00 C ATOM 502 CG ASP A 32 4.298 -10.518 7.378 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.143 -9.715 8.286 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.507 -11.411 7.119 1.00 0.00 O ATOM 0 H ASP A 32 6.507 -9.343 3.742 1.00 0.00 H new ATOM 0 HA ASP A 32 4.409 -8.796 5.639 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.709 -11.308 5.940 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.435 -10.266 7.148 1.00 0.00 H new ATOM 509 N LYS A 33 7.644 -8.234 5.558 1.00 0.00 N ATOM 510 CA LYS A 33 8.744 -7.272 5.861 1.00 0.00 C ATOM 511 C LYS A 33 8.249 -5.819 5.818 1.00 0.00 C ATOM 512 O LYS A 33 8.360 -5.102 6.798 1.00 0.00 O ATOM 513 CB LYS A 33 9.863 -7.480 4.834 1.00 0.00 C ATOM 514 CG LYS A 33 11.197 -7.785 5.523 1.00 0.00 C ATOM 515 CD LYS A 33 11.469 -6.705 6.571 1.00 0.00 C ATOM 516 CE LYS A 33 12.119 -7.320 7.816 1.00 0.00 C ATOM 517 NZ LYS A 33 12.438 -6.264 8.822 1.00 0.00 N ATOM 0 H LYS A 33 7.946 -9.016 4.977 1.00 0.00 H new ATOM 0 HA LYS A 33 9.113 -7.458 6.870 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.600 -8.300 4.166 1.00 0.00 H new ATOM 0 HB3 LYS A 33 9.965 -6.587 4.217 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.163 -8.767 5.994 1.00 0.00 H new ATOM 0 HG3 LYS A 33 12.003 -7.811 4.790 1.00 0.00 H new ATOM 0 HD2 LYS A 33 12.122 -5.939 6.152 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.536 -6.213 6.846 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.448 -8.057 8.256 1.00 0.00 H new ATOM 0 HE3 LYS A 33 13.030 -7.847 7.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.877 -6.701 9.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 13.096 -5.575 8.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.563 -5.779 9.105 1.00 0.00 H new ATOM 531 N THR A 34 7.706 -5.408 4.696 1.00 0.00 N ATOM 532 CA THR A 34 7.174 -4.022 4.523 1.00 0.00 C ATOM 533 C THR A 34 5.705 -3.967 4.953 1.00 0.00 C ATOM 534 O THR A 34 5.239 -2.879 5.211 1.00 0.00 O ATOM 535 CB THR A 34 7.358 -3.534 3.074 1.00 0.00 C ATOM 536 OG1 THR A 34 8.197 -2.388 3.072 1.00 0.00 O ATOM 537 CG2 THR A 34 6.033 -3.174 2.382 1.00 0.00 C ATOM 0 H THR A 34 7.608 -5.997 3.869 1.00 0.00 H new ATOM 0 HA THR A 34 7.742 -3.347 5.163 1.00 0.00 H new ATOM 0 HB THR A 34 7.803 -4.359 2.517 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.577 -2.263 2.178 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.233 -2.838 1.365 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.387 -4.052 2.354 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.538 -2.377 2.937 1.00 0.00 H new ATOM 545 N VAL A 35 4.984 -5.072 5.031 1.00 0.00 N ATOM 546 CA VAL A 35 3.551 -5.039 5.446 1.00 0.00 C ATOM 547 C VAL A 35 3.503 -4.348 6.811 1.00 0.00 C ATOM 548 O VAL A 35 3.114 -3.205 6.879 1.00 0.00 O ATOM 549 CB VAL A 35 2.980 -6.466 5.499 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.483 -6.450 5.782 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.150 -7.135 4.143 1.00 0.00 C ATOM 0 H VAL A 35 5.342 -6.003 4.820 1.00 0.00 H new ATOM 0 HA VAL A 35 2.937 -4.490 4.732 1.00 0.00 H new ATOM 0 HB VAL A 35 3.512 -6.998 6.288 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.108 -7.473 5.814 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.299 -5.966 6.741 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.970 -5.899 4.994 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.745 -8.146 4.183 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.618 -6.560 3.385 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.209 -7.178 3.889 1.00 0.00 H new ATOM 561 N GLU A 36 3.899 -5.000 7.872 1.00 0.00 N ATOM 562 CA GLU A 36 3.878 -4.351 9.228 1.00 0.00 C ATOM 563 C GLU A 36 4.658 -3.018 9.248 1.00 0.00 C ATOM 564 O GLU A 36 4.345 -2.140 10.035 1.00 0.00 O ATOM 565 CB GLU A 36 4.437 -5.316 10.283 1.00 0.00 C ATOM 566 CG GLU A 36 5.781 -5.907 9.820 1.00 0.00 C ATOM 567 CD GLU A 36 6.797 -5.896 10.965 1.00 0.00 C ATOM 568 OE1 GLU A 36 6.780 -6.834 11.745 1.00 0.00 O ATOM 569 OE2 GLU A 36 7.574 -4.956 11.043 1.00 0.00 O ATOM 0 H GLU A 36 4.240 -5.961 7.863 1.00 0.00 H new ATOM 0 HA GLU A 36 2.840 -4.119 9.465 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.571 -4.791 11.229 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.723 -6.120 10.463 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.633 -6.928 9.467 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.167 -5.332 8.979 1.00 0.00 H new ATOM 576 N LYS A 37 5.649 -2.875 8.395 1.00 0.00 N ATOM 577 CA LYS A 37 6.495 -1.644 8.292 1.00 0.00 C ATOM 578 C LYS A 37 5.709 -0.483 7.649 1.00 0.00 C ATOM 579 O LYS A 37 5.401 0.506 8.289 1.00 0.00 O ATOM 580 CB LYS A 37 7.707 -2.013 7.421 1.00 0.00 C ATOM 581 CG LYS A 37 8.826 -0.979 7.542 1.00 0.00 C ATOM 582 CD LYS A 37 9.727 -1.074 6.307 1.00 0.00 C ATOM 583 CE LYS A 37 10.596 0.183 6.195 1.00 0.00 C ATOM 584 NZ LYS A 37 10.777 0.550 4.759 1.00 0.00 N ATOM 0 H LYS A 37 5.916 -3.604 7.733 1.00 0.00 H new ATOM 0 HA LYS A 37 6.805 -1.309 9.282 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.083 -2.992 7.717 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.396 -2.092 6.379 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.405 0.023 7.625 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.407 -1.157 8.447 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.360 -1.959 6.375 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.118 -1.186 5.410 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.129 1.007 6.734 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.566 0.007 6.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 11.781 0.750 4.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.466 -0.239 4.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.211 1.395 4.543 1.00 0.00 H new ATOM 598 N VAL A 38 5.405 -0.633 6.381 1.00 0.00 N ATOM 599 CA VAL A 38 4.659 0.359 5.548 1.00 0.00 C ATOM 600 C VAL A 38 3.168 0.393 5.915 1.00 0.00 C ATOM 601 O VAL A 38 2.594 1.468 5.873 1.00 0.00 O ATOM 602 CB VAL A 38 4.869 -0.032 4.074 1.00 0.00 C ATOM 603 CG1 VAL A 38 4.107 0.865 3.100 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.349 0.047 3.705 1.00 0.00 C ATOM 0 H VAL A 38 5.667 -1.468 5.857 1.00 0.00 H new ATOM 0 HA VAL A 38 5.036 1.366 5.729 1.00 0.00 H new ATOM 0 HB VAL A 38 4.489 -1.050 3.985 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.297 0.537 2.078 1.00 0.00 H new ATOM 0 HG12 VAL A 38 3.039 0.803 3.308 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.441 1.896 3.218 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.479 -0.233 2.660 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.708 1.065 3.855 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.918 -0.635 4.336 1.00 0.00 H new ATOM 614 N MET A 39 2.544 -0.718 6.268 1.00 0.00 N ATOM 615 CA MET A 39 1.086 -0.698 6.632 1.00 0.00 C ATOM 616 C MET A 39 0.871 0.207 7.847 1.00 0.00 C ATOM 617 O MET A 39 -0.122 0.909 7.910 1.00 0.00 O ATOM 618 CB MET A 39 0.540 -2.093 6.948 1.00 0.00 C ATOM 619 CG MET A 39 0.684 -3.058 5.763 1.00 0.00 C ATOM 620 SD MET A 39 -0.816 -3.040 4.750 1.00 0.00 S ATOM 621 CE MET A 39 -0.113 -3.868 3.303 1.00 0.00 C ATOM 0 H MET A 39 2.986 -1.636 6.318 1.00 0.00 H new ATOM 0 HA MET A 39 0.545 -0.317 5.765 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.067 -2.500 7.811 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.512 -2.015 7.224 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.544 -2.774 5.156 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.872 -4.068 6.128 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.531 -3.432 2.396 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.970 -3.741 3.301 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.353 -4.931 3.339 1.00 0.00 H new ATOM 631 N ALA A 40 1.798 0.189 8.781 1.00 0.00 N ATOM 632 CA ALA A 40 1.721 1.033 10.014 1.00 0.00 C ATOM 633 C ALA A 40 1.521 2.510 9.639 1.00 0.00 C ATOM 634 O ALA A 40 0.874 3.223 10.379 1.00 0.00 O ATOM 635 CB ALA A 40 3.022 0.895 10.814 1.00 0.00 C ATOM 0 H ALA A 40 2.631 -0.397 8.733 1.00 0.00 H new ATOM 0 HA ALA A 40 0.876 0.696 10.614 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.964 1.510 11.712 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.166 -0.148 11.097 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.862 1.224 10.202 1.00 0.00 H new ATOM 641 N VAL A 41 2.057 2.954 8.518 1.00 0.00 N ATOM 642 CA VAL A 41 1.922 4.365 8.056 1.00 0.00 C ATOM 643 C VAL A 41 0.667 4.475 7.176 1.00 0.00 C ATOM 644 O VAL A 41 -0.096 5.401 7.355 1.00 0.00 O ATOM 645 CB VAL A 41 3.234 4.756 7.341 1.00 0.00 C ATOM 646 CG1 VAL A 41 3.049 5.132 5.871 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.894 5.921 8.084 1.00 0.00 C ATOM 0 H VAL A 41 2.601 2.366 7.887 1.00 0.00 H new ATOM 0 HA VAL A 41 1.782 5.068 8.877 1.00 0.00 H new ATOM 0 HB VAL A 41 3.868 3.870 7.357 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.014 5.394 5.438 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.626 4.286 5.329 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.374 5.985 5.796 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.820 6.197 7.579 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.218 6.776 8.094 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.115 5.621 9.108 1.00 0.00 H new ATOM 657 N VAL A 42 0.434 3.572 6.250 1.00 0.00 N ATOM 658 CA VAL A 42 -0.785 3.654 5.376 1.00 0.00 C ATOM 659 C VAL A 42 -2.058 3.637 6.236 1.00 0.00 C ATOM 660 O VAL A 42 -2.930 4.461 6.021 1.00 0.00 O ATOM 661 CB VAL A 42 -0.774 2.508 4.348 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.055 2.492 3.508 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.423 2.683 3.409 1.00 0.00 C ATOM 0 H VAL A 42 1.041 2.775 6.060 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.773 4.595 4.826 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.706 1.568 4.895 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.011 1.670 2.794 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.917 2.359 4.162 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.149 3.435 2.970 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.434 1.873 2.679 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.342 3.638 2.890 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.346 2.662 3.988 1.00 0.00 H new ATOM 673 N ARG A 43 -2.157 2.729 7.180 1.00 0.00 N ATOM 674 CA ARG A 43 -3.348 2.639 8.060 1.00 0.00 C ATOM 675 C ARG A 43 -3.299 3.658 9.213 1.00 0.00 C ATOM 676 O ARG A 43 -4.313 3.865 9.856 1.00 0.00 O ATOM 677 CB ARG A 43 -3.471 1.205 8.583 1.00 0.00 C ATOM 678 CG ARG A 43 -3.961 0.268 7.473 1.00 0.00 C ATOM 679 CD ARG A 43 -4.755 -0.902 8.068 1.00 0.00 C ATOM 680 NE ARG A 43 -6.165 -0.491 8.341 1.00 0.00 N ATOM 681 CZ ARG A 43 -7.041 -0.420 7.371 1.00 0.00 C ATOM 682 NH1 ARG A 43 -7.656 -1.502 6.967 1.00 0.00 N ATOM 683 NH2 ARG A 43 -7.286 0.741 6.819 1.00 0.00 N ATOM 0 H ARG A 43 -1.438 2.032 7.375 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.234 2.890 7.476 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.505 0.863 8.955 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.165 1.177 9.423 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.587 0.821 6.772 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.110 -0.112 6.908 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.743 -1.746 7.378 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.283 -1.238 8.991 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.448 -0.263 9.294 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.453 -2.399 7.408 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.339 -1.448 6.211 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.797 1.574 7.146 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -7.966 0.812 6.062 1.00 0.00 H new ATOM 697 N GLU A 44 -2.171 4.287 9.466 1.00 0.00 N ATOM 698 CA GLU A 44 -2.045 5.302 10.557 1.00 0.00 C ATOM 699 C GLU A 44 -2.777 6.552 10.061 1.00 0.00 C ATOM 700 O GLU A 44 -3.544 7.157 10.785 1.00 0.00 O ATOM 701 CB GLU A 44 -0.552 5.562 10.838 1.00 0.00 C ATOM 702 CG GLU A 44 -0.209 7.026 11.158 1.00 0.00 C ATOM 703 CD GLU A 44 -0.627 7.417 12.586 1.00 0.00 C ATOM 704 OE1 GLU A 44 -0.021 6.920 13.523 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.544 8.211 12.719 1.00 0.00 O ATOM 0 H GLU A 44 -1.309 4.131 8.943 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.484 4.971 11.498 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.239 4.937 11.675 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.028 5.247 9.970 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.863 7.182 11.039 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.708 7.680 10.442 1.00 0.00 H new ATOM 712 N HIS A 45 -2.530 6.913 8.825 1.00 0.00 N ATOM 713 CA HIS A 45 -3.162 8.102 8.193 1.00 0.00 C ATOM 714 C HIS A 45 -4.514 7.739 7.553 1.00 0.00 C ATOM 715 O HIS A 45 -5.301 8.626 7.275 1.00 0.00 O ATOM 716 CB HIS A 45 -2.158 8.603 7.158 1.00 0.00 C ATOM 717 CG HIS A 45 -0.857 8.910 7.856 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.690 9.972 8.730 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.351 8.262 7.826 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.578 9.925 9.180 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.258 8.903 8.662 1.00 0.00 N ATOM 0 H HIS A 45 -1.891 6.409 8.210 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.386 8.877 8.926 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.004 7.850 6.386 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.540 9.495 6.662 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.566 7.382 7.238 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.996 10.634 9.880 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.229 8.647 8.840 1.00 0.00 H new ATOM 729 N ASN A 46 -4.771 6.463 7.329 1.00 0.00 N ATOM 730 CA ASN A 46 -6.044 5.956 6.712 1.00 0.00 C ATOM 731 C ASN A 46 -6.131 6.449 5.260 1.00 0.00 C ATOM 732 O ASN A 46 -7.161 6.892 4.780 1.00 0.00 O ATOM 733 CB ASN A 46 -7.220 6.470 7.543 1.00 0.00 C ATOM 734 CG ASN A 46 -8.484 5.621 7.351 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.827 4.820 8.200 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.211 5.751 6.273 1.00 0.00 N ATOM 0 H ASN A 46 -4.113 5.719 7.563 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.067 4.866 6.702 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.943 6.472 8.597 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.433 7.503 7.267 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.052 5.186 6.153 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.938 6.418 5.551 1.00 0.00 H new ATOM 743 N TYR A 47 -5.024 6.365 4.572 1.00 0.00 N ATOM 744 CA TYR A 47 -4.924 6.804 3.144 1.00 0.00 C ATOM 745 C TYR A 47 -5.656 5.841 2.197 1.00 0.00 C ATOM 746 O TYR A 47 -5.415 4.647 2.208 1.00 0.00 O ATOM 747 CB TYR A 47 -3.447 6.915 2.750 1.00 0.00 C ATOM 748 CG TYR A 47 -3.301 7.460 1.345 1.00 0.00 C ATOM 749 CD1 TYR A 47 -4.006 8.603 0.950 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.456 6.815 0.436 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.867 9.098 -0.352 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.316 7.308 -0.866 1.00 0.00 C ATOM 753 CZ TYR A 47 -3.022 8.450 -1.260 1.00 0.00 C ATOM 754 OH TYR A 47 -2.886 8.939 -2.544 1.00 0.00 O ATOM 0 H TYR A 47 -4.152 5.997 4.953 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.407 7.777 3.052 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.927 7.566 3.453 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.975 5.935 2.815 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.658 9.104 1.651 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.910 5.934 0.740 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.412 9.980 -0.656 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.664 6.808 -1.566 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.262 8.374 -3.045 1.00 0.00 H new