USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 481 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 1 MET CE :methyl 178:sc= -2.3 (180deg=-2.39) USER MOD Set 1.2: A 45 HIS : no HE2:sc= -1.03 X(o=-3.3,f=-3) USER MOD Set 2.1: A 18 SER OG : rot 180:sc= -1.29 USER MOD Set 2.2: A 22 ASN : amide:sc= 0 X(o=-1.3,f=-1.3) USER MOD Single : A 1 MET N :NH3+ 161:sc= 0.187 (180deg=0.0917) 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= 0.0089 USER MOD Single : A 16 THR OG1 : rot -170:sc= 0.38 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.376 X(o=-0.38,f=-0.061) USER MOD Single : A 28 TYR OH : rot 30:sc= -0.835 USER MOD Single : A 31 SER OG : rot 180:sc= -0.24 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 140:sc= -0.429 USER MOD Single : A 37 LYS NZ :NH3+ -117:sc= 0.258 (180deg=-0.00442) USER MOD Single : A 39 MET CE :methyl -146:sc= -4.92! (180deg=-8.14!) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.0753 X(o=-0.075,f=0) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.996 13.541 1.990 1.00 0.00 N ATOM 2 CA MET A 1 -1.723 12.096 2.242 1.00 0.00 C ATOM 3 C MET A 1 -1.629 11.319 0.917 1.00 0.00 C ATOM 4 O MET A 1 -2.443 10.467 0.622 1.00 0.00 O ATOM 5 CB MET A 1 -2.803 11.517 3.172 1.00 0.00 C ATOM 6 CG MET A 1 -2.180 10.445 4.070 1.00 0.00 C ATOM 7 SD MET A 1 -1.112 11.243 5.296 1.00 0.00 S ATOM 8 CE MET A 1 0.387 10.272 4.998 1.00 0.00 C ATOM 0 H1 MET A 1 -2.369 13.980 2.856 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.114 14.018 1.713 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.695 13.634 1.225 1.00 0.00 H new ATOM 0 HA MET A 1 -0.759 11.994 2.740 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.237 12.310 3.781 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.613 11.088 2.583 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.962 9.872 4.569 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.603 9.741 3.470 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.190 10.636 5.639 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.191 9.223 5.221 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.684 10.372 3.954 1.00 0.00 H new ATOM 20 N LYS A 2 -0.631 11.614 0.115 1.00 0.00 N ATOM 21 CA LYS A 2 -0.426 10.928 -1.200 1.00 0.00 C ATOM 22 C LYS A 2 0.473 9.691 -1.021 1.00 0.00 C ATOM 23 O LYS A 2 0.898 9.376 0.078 1.00 0.00 O ATOM 24 CB LYS A 2 0.199 11.918 -2.188 1.00 0.00 C ATOM 25 CG LYS A 2 -0.885 12.873 -2.697 1.00 0.00 C ATOM 26 CD LYS A 2 -0.258 13.972 -3.559 1.00 0.00 C ATOM 27 CE LYS A 2 -0.495 13.670 -5.043 1.00 0.00 C ATOM 28 NZ LYS A 2 0.550 14.339 -5.875 1.00 0.00 N ATOM 0 H LYS A 2 0.070 12.324 0.326 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.385 10.590 -1.592 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.997 12.480 -1.703 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.649 11.382 -3.023 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.623 12.321 -3.279 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.413 13.319 -1.854 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.691 14.939 -3.302 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.811 14.038 -3.359 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.471 12.593 -5.212 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.485 14.017 -5.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.381 14.129 -6.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.508 15.367 -5.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.490 13.987 -5.601 1.00 0.00 H new ATOM 42 N LEU A 3 0.759 8.991 -2.098 1.00 0.00 N ATOM 43 CA LEU A 3 1.620 7.766 -2.044 1.00 0.00 C ATOM 44 C LEU A 3 3.092 8.123 -1.781 1.00 0.00 C ATOM 45 O LEU A 3 3.751 7.439 -1.015 1.00 0.00 O ATOM 46 CB LEU A 3 1.513 7.014 -3.376 1.00 0.00 C ATOM 47 CG LEU A 3 1.085 5.565 -3.131 1.00 0.00 C ATOM 48 CD1 LEU A 3 0.810 4.873 -4.465 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.197 4.803 -2.407 1.00 0.00 C ATOM 0 H LEU A 3 0.423 9.225 -3.032 1.00 0.00 H new ATOM 0 HA LEU A 3 1.270 7.140 -1.223 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.791 7.510 -4.025 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.473 7.035 -3.892 1.00 0.00 H new ATOM 0 HG LEU A 3 0.183 5.570 -2.519 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.506 3.842 -4.284 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.013 5.400 -4.991 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.714 4.883 -5.073 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.882 3.773 -2.238 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.100 4.810 -3.017 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.402 5.282 -1.449 1.00 0.00 H new ATOM 61 N ASP A 4 3.588 9.168 -2.408 1.00 0.00 N ATOM 62 CA ASP A 4 5.007 9.607 -2.234 1.00 0.00 C ATOM 63 C ASP A 4 5.319 9.910 -0.757 1.00 0.00 C ATOM 64 O ASP A 4 6.344 9.471 -0.263 1.00 0.00 O ATOM 65 CB ASP A 4 5.269 10.849 -3.102 1.00 0.00 C ATOM 66 CG ASP A 4 6.342 10.603 -4.178 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.374 10.014 -3.894 1.00 0.00 O ATOM 68 OD2 ASP A 4 6.108 11.017 -5.303 1.00 0.00 O ATOM 0 H ASP A 4 3.049 9.748 -3.051 1.00 0.00 H new ATOM 0 HA ASP A 4 5.663 8.797 -2.551 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.340 11.154 -3.584 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.583 11.675 -2.463 1.00 0.00 H new ATOM 73 N GLU A 5 4.468 10.639 -0.062 1.00 0.00 N ATOM 74 CA GLU A 5 4.708 10.969 1.374 1.00 0.00 C ATOM 75 C GLU A 5 4.641 9.716 2.257 1.00 0.00 C ATOM 76 O GLU A 5 5.485 9.535 3.118 1.00 0.00 O ATOM 77 CB GLU A 5 3.730 12.064 1.794 1.00 0.00 C ATOM 78 CG GLU A 5 2.283 11.605 1.948 1.00 0.00 C ATOM 79 CD GLU A 5 1.434 12.826 2.322 1.00 0.00 C ATOM 80 OE1 GLU A 5 0.968 13.504 1.417 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.253 13.073 3.503 1.00 0.00 O ATOM 0 H GLU A 5 3.603 11.023 -0.443 1.00 0.00 H new ATOM 0 HA GLU A 5 5.719 11.353 1.507 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.065 12.487 2.741 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.766 12.866 1.056 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.923 11.161 1.020 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.207 10.838 2.719 1.00 0.00 H new ATOM 88 N ILE A 6 3.662 8.867 2.030 1.00 0.00 N ATOM 89 CA ILE A 6 3.488 7.597 2.804 1.00 0.00 C ATOM 90 C ILE A 6 4.726 6.710 2.576 1.00 0.00 C ATOM 91 O ILE A 6 5.123 5.990 3.474 1.00 0.00 O ATOM 92 CB ILE A 6 2.181 6.924 2.347 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.028 7.781 2.899 1.00 0.00 C ATOM 94 CG2 ILE A 6 2.084 5.472 2.837 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.271 6.993 3.097 1.00 0.00 C ATOM 0 H ILE A 6 2.952 9.011 1.312 1.00 0.00 H new ATOM 0 HA ILE A 6 3.409 7.781 3.875 1.00 0.00 H new ATOM 0 HB ILE A 6 2.140 6.870 1.259 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.331 8.215 3.852 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.842 8.610 2.216 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.147 5.034 2.493 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.921 4.897 2.440 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.115 5.453 3.926 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.043 7.656 3.488 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.596 6.582 2.141 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.099 6.180 3.803 1.00 0.00 H new ATOM 107 N ALA A 7 5.326 6.778 1.403 1.00 0.00 N ATOM 108 CA ALA A 7 6.546 5.972 1.084 1.00 0.00 C ATOM 109 C ALA A 7 7.713 6.523 1.917 1.00 0.00 C ATOM 110 O ALA A 7 8.539 5.754 2.372 1.00 0.00 O ATOM 111 CB ALA A 7 6.877 6.072 -0.410 1.00 0.00 C ATOM 0 H ALA A 7 5.009 7.375 0.639 1.00 0.00 H new ATOM 0 HA ALA A 7 6.371 4.923 1.322 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.767 5.480 -0.626 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.039 5.693 -0.995 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.061 7.114 -0.673 1.00 0.00 H new ATOM 117 N ARG A 8 7.769 7.825 2.118 1.00 0.00 N ATOM 118 CA ARG A 8 8.856 8.465 2.924 1.00 0.00 C ATOM 119 C ARG A 8 8.604 8.130 4.399 1.00 0.00 C ATOM 120 O ARG A 8 9.501 7.689 5.093 1.00 0.00 O ATOM 121 CB ARG A 8 8.825 9.996 2.797 1.00 0.00 C ATOM 122 CG ARG A 8 9.025 10.464 1.354 1.00 0.00 C ATOM 123 CD ARG A 8 10.476 10.910 1.155 1.00 0.00 C ATOM 124 NE ARG A 8 11.318 9.717 0.848 1.00 0.00 N ATOM 125 CZ ARG A 8 11.600 9.421 -0.393 1.00 0.00 C ATOM 126 NH1 ARG A 8 10.648 8.999 -1.192 1.00 0.00 N ATOM 127 NH2 ARG A 8 12.829 9.546 -0.824 1.00 0.00 N ATOM 0 H ARG A 8 7.085 8.483 1.744 1.00 0.00 H new ATOM 0 HA ARG A 8 9.816 8.095 2.565 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.871 10.370 3.169 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.603 10.426 3.427 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.784 9.657 0.663 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.347 11.288 1.131 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.539 11.633 0.342 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.843 11.407 2.053 1.00 0.00 H new ATOM 0 HE ARG A 8 11.673 9.134 1.606 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.694 8.904 -0.843 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.862 8.766 -2.162 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.560 9.873 -0.192 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.056 9.317 -1.792 1.00 0.00 H new ATOM 141 N LEU A 9 7.383 8.346 4.845 1.00 0.00 N ATOM 142 CA LEU A 9 6.952 8.078 6.248 1.00 0.00 C ATOM 143 C LEU A 9 7.132 6.590 6.579 1.00 0.00 C ATOM 144 O LEU A 9 7.598 6.254 7.652 1.00 0.00 O ATOM 145 CB LEU A 9 5.473 8.460 6.366 1.00 0.00 C ATOM 146 CG LEU A 9 5.311 9.893 6.880 1.00 0.00 C ATOM 147 CD1 LEU A 9 3.881 10.372 6.615 1.00 0.00 C ATOM 148 CD2 LEU A 9 5.583 9.932 8.386 1.00 0.00 C ATOM 0 H LEU A 9 6.637 8.716 4.256 1.00 0.00 H new ATOM 0 HA LEU A 9 7.554 8.660 6.946 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.991 8.363 5.393 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.969 7.769 7.042 1.00 0.00 H new ATOM 0 HG LEU A 9 6.018 10.543 6.364 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.765 11.392 6.981 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.681 10.346 5.544 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.177 9.719 7.131 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.467 10.953 8.750 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.876 9.281 8.900 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.599 9.590 8.581 1.00 0.00 H new ATOM 160 N ALA A 10 6.771 5.716 5.666 1.00 0.00 N ATOM 161 CA ALA A 10 6.903 4.242 5.871 1.00 0.00 C ATOM 162 C ALA A 10 8.375 3.835 5.705 1.00 0.00 C ATOM 163 O ALA A 10 8.886 3.052 6.490 1.00 0.00 O ATOM 164 CB ALA A 10 6.035 3.518 4.840 1.00 0.00 C ATOM 0 H ALA A 10 6.379 5.976 4.761 1.00 0.00 H new ATOM 0 HA ALA A 10 6.573 3.971 6.874 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.124 2.441 4.981 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.994 3.816 4.967 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.367 3.781 3.836 1.00 0.00 H new ATOM 170 N GLY A 11 9.037 4.367 4.699 1.00 0.00 N ATOM 171 CA GLY A 11 10.474 4.061 4.428 1.00 0.00 C ATOM 172 C GLY A 11 10.675 3.143 3.217 1.00 0.00 C ATOM 173 O GLY A 11 11.471 2.221 3.290 1.00 0.00 O ATOM 0 H GLY A 11 8.621 5.022 4.036 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.013 4.994 4.263 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.912 3.592 5.309 1.00 0.00 H new ATOM 177 N VAL A 12 9.984 3.393 2.131 1.00 0.00 N ATOM 178 CA VAL A 12 10.124 2.555 0.888 1.00 0.00 C ATOM 179 C VAL A 12 10.104 3.445 -0.370 1.00 0.00 C ATOM 180 O VAL A 12 10.487 4.602 -0.296 1.00 0.00 O ATOM 181 CB VAL A 12 9.071 1.428 0.805 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.046 0.584 2.073 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.651 1.946 0.551 1.00 0.00 C ATOM 0 H VAL A 12 9.314 4.158 2.048 1.00 0.00 H new ATOM 0 HA VAL A 12 11.092 2.058 0.943 1.00 0.00 H new ATOM 0 HB VAL A 12 9.380 0.821 -0.046 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.293 -0.198 1.975 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.024 0.128 2.226 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.803 1.217 2.927 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.960 1.105 0.504 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.356 2.612 1.362 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.626 2.490 -0.393 1.00 0.00 H new ATOM 193 N SER A 13 9.670 2.939 -1.505 1.00 0.00 N ATOM 194 CA SER A 13 9.618 3.741 -2.764 1.00 0.00 C ATOM 195 C SER A 13 8.162 4.106 -3.081 1.00 0.00 C ATOM 196 O SER A 13 7.226 3.621 -2.461 1.00 0.00 O ATOM 197 CB SER A 13 10.207 2.915 -3.916 1.00 0.00 C ATOM 198 OG SER A 13 10.847 3.765 -4.860 1.00 0.00 O ATOM 0 H SER A 13 9.343 1.978 -1.608 1.00 0.00 H new ATOM 0 HA SER A 13 10.198 4.656 -2.639 1.00 0.00 H new ATOM 0 HB2 SER A 13 10.923 2.192 -3.525 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.416 2.347 -4.406 1.00 0.00 H new ATOM 0 HG SER A 13 11.219 3.224 -5.588 1.00 0.00 H new ATOM 204 N ARG A 14 7.997 4.962 -4.062 1.00 0.00 N ATOM 205 CA ARG A 14 6.646 5.428 -4.513 1.00 0.00 C ATOM 206 C ARG A 14 5.741 4.222 -4.823 1.00 0.00 C ATOM 207 O ARG A 14 4.556 4.277 -4.553 1.00 0.00 O ATOM 208 CB ARG A 14 6.805 6.293 -5.771 1.00 0.00 C ATOM 209 CG ARG A 14 5.797 7.445 -5.764 1.00 0.00 C ATOM 210 CD ARG A 14 5.939 8.248 -7.062 1.00 0.00 C ATOM 211 NE ARG A 14 4.645 8.916 -7.391 1.00 0.00 N ATOM 212 CZ ARG A 14 4.606 9.868 -8.288 1.00 0.00 C ATOM 213 NH1 ARG A 14 5.124 11.040 -8.015 1.00 0.00 N ATOM 214 NH2 ARG A 14 4.053 9.640 -9.454 1.00 0.00 N ATOM 0 H ARG A 14 8.771 5.370 -4.586 1.00 0.00 H new ATOM 0 HA ARG A 14 6.185 6.014 -3.718 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.819 6.690 -5.820 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.659 5.681 -6.661 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.783 7.056 -5.672 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.970 8.090 -4.903 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.726 8.994 -6.954 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.235 7.588 -7.877 1.00 0.00 H new ATOM 0 HE ARG A 14 3.789 8.630 -6.915 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.556 11.208 -7.106 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.096 11.785 -8.711 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.655 8.723 -9.659 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.020 10.379 -10.156 1.00 0.00 H new ATOM 228 N THR A 15 6.288 3.161 -5.378 1.00 0.00 N ATOM 229 CA THR A 15 5.494 1.941 -5.716 1.00 0.00 C ATOM 230 C THR A 15 5.520 0.911 -4.584 1.00 0.00 C ATOM 231 O THR A 15 4.508 0.295 -4.322 1.00 0.00 O ATOM 232 CB THR A 15 5.987 1.220 -6.974 1.00 0.00 C ATOM 233 OG1 THR A 15 7.147 1.831 -7.533 1.00 0.00 O ATOM 234 CG2 THR A 15 4.865 1.197 -8.008 1.00 0.00 C ATOM 0 H THR A 15 7.278 3.094 -5.615 1.00 0.00 H new ATOM 0 HA THR A 15 4.486 2.320 -5.883 1.00 0.00 H new ATOM 0 HB THR A 15 6.266 0.206 -6.689 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.425 1.336 -8.332 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.209 0.685 -8.907 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.003 0.671 -7.598 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.580 2.219 -8.259 1.00 0.00 H new ATOM 242 N THR A 16 6.639 0.715 -3.927 1.00 0.00 N ATOM 243 CA THR A 16 6.726 -0.282 -2.811 1.00 0.00 C ATOM 244 C THR A 16 5.684 0.059 -1.753 1.00 0.00 C ATOM 245 O THR A 16 5.047 -0.823 -1.207 1.00 0.00 O ATOM 246 CB THR A 16 8.100 -0.359 -2.138 1.00 0.00 C ATOM 247 OG1 THR A 16 9.067 0.470 -2.775 1.00 0.00 O ATOM 248 CG2 THR A 16 8.583 -1.809 -2.116 1.00 0.00 C ATOM 0 H THR A 16 7.509 1.211 -4.120 1.00 0.00 H new ATOM 0 HA THR A 16 6.546 -1.257 -3.264 1.00 0.00 H new ATOM 0 HB THR A 16 7.985 0.011 -1.119 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.957 0.271 -2.415 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.561 -1.860 -1.637 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.873 -2.420 -1.559 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.660 -2.182 -3.137 1.00 0.00 H new ATOM 256 N ALA A 17 5.518 1.329 -1.493 1.00 0.00 N ATOM 257 CA ALA A 17 4.519 1.792 -0.494 1.00 0.00 C ATOM 258 C ALA A 17 3.158 1.568 -1.155 1.00 0.00 C ATOM 259 O ALA A 17 2.236 1.153 -0.487 1.00 0.00 O ATOM 260 CB ALA A 17 4.778 3.257 -0.141 1.00 0.00 C ATOM 0 H ALA A 17 6.045 2.078 -1.942 1.00 0.00 H new ATOM 0 HA ALA A 17 4.571 1.251 0.451 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.043 3.590 0.591 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.779 3.359 0.278 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.697 3.868 -1.040 1.00 0.00 H new ATOM 266 N SER A 18 3.057 1.815 -2.448 1.00 0.00 N ATOM 267 CA SER A 18 1.804 1.621 -3.248 1.00 0.00 C ATOM 268 C SER A 18 1.278 0.197 -3.019 1.00 0.00 C ATOM 269 O SER A 18 0.078 -0.005 -2.964 1.00 0.00 O ATOM 270 CB SER A 18 2.144 1.772 -4.735 1.00 0.00 C ATOM 271 OG SER A 18 0.974 2.085 -5.476 1.00 0.00 O ATOM 0 H SER A 18 3.839 2.162 -3.004 1.00 0.00 H new ATOM 0 HA SER A 18 1.055 2.354 -2.947 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.888 2.557 -4.867 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.585 0.849 -5.110 1.00 0.00 H new ATOM 0 HG SER A 18 1.203 2.181 -6.424 1.00 0.00 H new ATOM 277 N TYR A 19 2.173 -0.760 -2.875 1.00 0.00 N ATOM 278 CA TYR A 19 1.811 -2.188 -2.634 1.00 0.00 C ATOM 279 C TYR A 19 1.008 -2.213 -1.335 1.00 0.00 C ATOM 280 O TYR A 19 -0.066 -2.777 -1.256 1.00 0.00 O ATOM 281 CB TYR A 19 3.073 -3.015 -2.375 1.00 0.00 C ATOM 282 CG TYR A 19 4.099 -2.980 -3.491 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.835 -2.428 -4.754 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.359 -3.526 -3.231 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.825 -2.422 -5.742 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.350 -3.522 -4.216 1.00 0.00 C ATOM 287 CZ TYR A 19 6.085 -2.970 -5.474 1.00 0.00 C ATOM 288 OH TYR A 19 7.062 -2.963 -6.448 1.00 0.00 O ATOM 0 H TYR A 19 3.179 -0.594 -2.918 1.00 0.00 H new ATOM 0 HA TYR A 19 1.270 -2.588 -3.492 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.542 -2.658 -1.458 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.782 -4.051 -2.201 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.863 -2.006 -4.964 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.568 -3.954 -2.262 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.617 -1.995 -6.712 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.321 -3.945 -4.006 1.00 0.00 H new ATOM 0 HH TYR A 19 7.876 -3.381 -6.098 1.00 0.00 H new ATOM 298 N VAL A 20 1.580 -1.580 -0.340 1.00 0.00 N ATOM 299 CA VAL A 20 0.980 -1.477 1.014 1.00 0.00 C ATOM 300 C VAL A 20 -0.272 -0.584 1.042 1.00 0.00 C ATOM 301 O VAL A 20 -1.152 -0.822 1.850 1.00 0.00 O ATOM 302 CB VAL A 20 2.047 -0.960 1.975 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.464 -0.749 3.371 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.179 -1.989 2.053 1.00 0.00 C ATOM 0 H VAL A 20 2.482 -1.111 -0.424 1.00 0.00 H new ATOM 0 HA VAL A 20 0.643 -2.467 1.322 1.00 0.00 H new ATOM 0 HB VAL A 20 2.421 -0.004 1.608 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.243 -0.380 4.039 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.654 -0.021 3.321 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.078 -1.695 3.751 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.949 -1.632 2.737 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.784 -2.938 2.415 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.611 -2.130 1.062 1.00 0.00 H new ATOM 314 N ILE A 21 -0.358 0.417 0.192 1.00 0.00 N ATOM 315 CA ILE A 21 -1.544 1.323 0.163 1.00 0.00 C ATOM 316 C ILE A 21 -2.690 0.582 -0.530 1.00 0.00 C ATOM 317 O ILE A 21 -3.821 0.628 -0.077 1.00 0.00 O ATOM 318 CB ILE A 21 -1.224 2.610 -0.597 1.00 0.00 C ATOM 319 CG1 ILE A 21 0.129 3.138 -0.105 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.344 3.617 -0.344 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.197 4.660 0.030 1.00 0.00 C ATOM 0 H ILE A 21 0.362 0.644 -0.494 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.823 1.595 1.181 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.158 2.434 -1.671 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.352 2.688 0.863 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.907 2.811 -0.795 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.130 4.542 -0.880 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.290 3.205 -0.695 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.412 3.824 0.724 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.187 4.950 0.383 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.008 5.120 -0.940 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.555 4.996 0.743 1.00 0.00 H new ATOM 333 N ASN A 22 -2.372 -0.095 -1.611 1.00 0.00 N ATOM 334 CA ASN A 22 -3.370 -0.877 -2.397 1.00 0.00 C ATOM 335 C ASN A 22 -3.673 -2.220 -1.706 1.00 0.00 C ATOM 336 O ASN A 22 -4.677 -2.828 -2.026 1.00 0.00 O ATOM 337 CB ASN A 22 -2.780 -1.161 -3.785 1.00 0.00 C ATOM 338 CG ASN A 22 -3.266 -0.135 -4.816 1.00 0.00 C ATOM 339 OD1 ASN A 22 -4.428 -0.106 -5.166 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.420 0.718 -5.328 1.00 0.00 N ATOM 0 H ASN A 22 -1.426 -0.135 -1.989 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.293 -0.303 -2.474 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.692 -1.139 -3.732 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.063 -2.164 -4.105 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.738 1.401 -6.016 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.442 0.701 -5.040 1.00 0.00 H new ATOM 347 N GLY A 23 -2.841 -2.682 -0.794 1.00 0.00 N ATOM 348 CA GLY A 23 -3.057 -3.982 -0.082 1.00 0.00 C ATOM 349 C GLY A 23 -2.625 -5.146 -0.987 1.00 0.00 C ATOM 350 O GLY A 23 -3.179 -6.226 -0.897 1.00 0.00 O ATOM 0 H GLY A 23 -1.994 -2.191 -0.508 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.486 -3.999 0.846 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.107 -4.089 0.188 1.00 0.00 H new ATOM 354 N LYS A 24 -1.653 -4.924 -1.845 1.00 0.00 N ATOM 355 CA LYS A 24 -1.130 -5.955 -2.789 1.00 0.00 C ATOM 356 C LYS A 24 0.319 -6.360 -2.465 1.00 0.00 C ATOM 357 O LYS A 24 0.967 -6.971 -3.297 1.00 0.00 O ATOM 358 CB LYS A 24 -1.151 -5.303 -4.159 1.00 0.00 C ATOM 359 CG LYS A 24 -2.477 -5.538 -4.891 1.00 0.00 C ATOM 360 CD LYS A 24 -2.519 -4.656 -6.142 1.00 0.00 C ATOM 361 CE LYS A 24 -3.755 -4.964 -6.995 1.00 0.00 C ATOM 362 NZ LYS A 24 -4.892 -4.064 -6.633 1.00 0.00 N ATOM 0 H LYS A 24 -1.182 -4.023 -1.928 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.738 -6.858 -2.726 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.982 -4.232 -4.052 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.331 -5.697 -4.760 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.574 -6.588 -5.167 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.316 -5.302 -4.236 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.528 -3.606 -5.850 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.617 -4.815 -6.733 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.512 -4.843 -8.051 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.050 -6.004 -6.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.717 -4.292 -7.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.136 -4.199 -5.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.615 -3.074 -6.792 1.00 0.00 H new ATOM 376 N ALA A 25 0.817 -6.030 -1.295 1.00 0.00 N ATOM 377 CA ALA A 25 2.217 -6.361 -0.858 1.00 0.00 C ATOM 378 C ALA A 25 2.660 -7.776 -1.269 1.00 0.00 C ATOM 379 O ALA A 25 3.666 -7.910 -1.946 1.00 0.00 O ATOM 380 CB ALA A 25 2.333 -6.202 0.662 1.00 0.00 C ATOM 0 H ALA A 25 0.283 -5.520 -0.591 1.00 0.00 H new ATOM 0 HA ALA A 25 2.882 -5.663 -1.366 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.349 -6.442 0.977 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.101 -5.174 0.939 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.632 -6.877 1.153 1.00 0.00 H new ATOM 386 N LYS A 26 1.919 -8.788 -0.869 1.00 0.00 N ATOM 387 CA LYS A 26 2.221 -10.215 -1.196 1.00 0.00 C ATOM 388 C LYS A 26 2.308 -10.413 -2.721 1.00 0.00 C ATOM 389 O LYS A 26 3.157 -11.148 -3.188 1.00 0.00 O ATOM 390 CB LYS A 26 1.117 -11.106 -0.611 1.00 0.00 C ATOM 391 CG LYS A 26 1.653 -11.984 0.529 1.00 0.00 C ATOM 392 CD LYS A 26 0.994 -11.580 1.853 1.00 0.00 C ATOM 393 CE LYS A 26 1.108 -12.714 2.880 1.00 0.00 C ATOM 394 NZ LYS A 26 -0.063 -12.713 3.813 1.00 0.00 N ATOM 0 H LYS A 26 1.079 -8.670 -0.303 1.00 0.00 H new ATOM 0 HA LYS A 26 3.183 -10.488 -0.762 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.302 -10.483 -0.241 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.703 -11.739 -1.396 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.450 -13.034 0.317 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.735 -11.877 0.604 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.470 -10.680 2.243 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.055 -11.339 1.685 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.165 -13.672 2.364 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.031 -12.603 3.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.038 -13.489 4.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.101 -11.806 4.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.940 -12.843 3.269 1.00 0.00 H new ATOM 408 N GLN A 27 1.445 -9.761 -3.470 1.00 0.00 N ATOM 409 CA GLN A 27 1.419 -9.856 -4.969 1.00 0.00 C ATOM 410 C GLN A 27 2.743 -9.390 -5.580 1.00 0.00 C ATOM 411 O GLN A 27 3.244 -9.989 -6.514 1.00 0.00 O ATOM 412 CB GLN A 27 0.383 -8.890 -5.552 1.00 0.00 C ATOM 413 CG GLN A 27 -0.992 -9.073 -4.910 1.00 0.00 C ATOM 414 CD GLN A 27 -2.066 -9.208 -5.992 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.852 -10.132 -5.958 1.00 0.00 O ATOM 416 NE2 GLN A 27 -2.148 -8.334 -6.961 1.00 0.00 N ATOM 0 H GLN A 27 0.730 -9.143 -3.087 1.00 0.00 H new ATOM 0 HA GLN A 27 1.204 -10.900 -5.197 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.719 -7.864 -5.403 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.305 -9.047 -6.628 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.990 -9.960 -4.276 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.218 -8.222 -4.267 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.493 -7.553 -7.000 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.867 -8.433 -7.678 1.00 0.00 H new ATOM 425 N TYR A 28 3.272 -8.316 -5.049 1.00 0.00 N ATOM 426 CA TYR A 28 4.538 -7.713 -5.528 1.00 0.00 C ATOM 427 C TYR A 28 5.733 -8.440 -4.896 1.00 0.00 C ATOM 428 O TYR A 28 6.113 -9.487 -5.392 1.00 0.00 O ATOM 429 CB TYR A 28 4.402 -6.226 -5.170 1.00 0.00 C ATOM 430 CG TYR A 28 3.235 -5.610 -5.917 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.171 -5.692 -7.312 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.216 -4.953 -5.218 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.101 -5.120 -8.006 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.146 -4.381 -5.913 1.00 0.00 C ATOM 435 CZ TYR A 28 1.084 -4.462 -7.307 1.00 0.00 C ATOM 436 OH TYR A 28 0.023 -3.893 -7.984 1.00 0.00 O ATOM 0 H TYR A 28 2.851 -7.816 -4.266 1.00 0.00 H new ATOM 0 HA TYR A 28 4.720 -7.810 -6.598 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.254 -6.116 -4.096 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.322 -5.699 -5.421 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.953 -6.200 -7.856 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.256 -4.888 -4.141 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.060 -5.186 -9.083 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.363 -3.874 -5.369 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.148 -4.397 -8.807 1.00 0.00 H new ATOM 446 N ARG A 29 6.311 -7.919 -3.836 1.00 0.00 N ATOM 447 CA ARG A 29 7.474 -8.573 -3.164 1.00 0.00 C ATOM 448 C ARG A 29 7.733 -8.004 -1.760 1.00 0.00 C ATOM 449 O ARG A 29 8.864 -7.818 -1.344 1.00 0.00 O ATOM 450 CB ARG A 29 8.704 -8.502 -4.075 1.00 0.00 C ATOM 451 CG ARG A 29 9.050 -7.043 -4.394 1.00 0.00 C ATOM 452 CD ARG A 29 10.557 -6.907 -4.621 1.00 0.00 C ATOM 453 NE ARG A 29 10.816 -6.234 -5.927 1.00 0.00 N ATOM 454 CZ ARG A 29 11.994 -6.326 -6.478 1.00 0.00 C ATOM 455 NH1 ARG A 29 12.953 -5.537 -6.066 1.00 0.00 N ATOM 456 NH2 ARG A 29 12.199 -7.201 -7.428 1.00 0.00 N ATOM 0 H ARG A 29 6.014 -7.045 -3.401 1.00 0.00 H new ATOM 0 HA ARG A 29 7.237 -9.625 -3.003 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.552 -8.986 -3.590 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.512 -9.047 -4.999 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.508 -6.717 -5.282 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.737 -6.397 -3.574 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.005 -6.332 -3.811 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.025 -7.891 -4.610 1.00 0.00 H new ATOM 0 HE ARG A 29 10.075 -5.705 -6.387 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.774 -4.861 -5.323 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.880 -5.598 -6.488 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.439 -7.808 -7.735 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.119 -7.276 -7.862 1.00 0.00 H new ATOM 470 N VAL A 30 6.673 -7.743 -1.039 1.00 0.00 N ATOM 471 CA VAL A 30 6.761 -7.195 0.348 1.00 0.00 C ATOM 472 C VAL A 30 5.762 -7.959 1.244 1.00 0.00 C ATOM 473 O VAL A 30 5.149 -7.389 2.124 1.00 0.00 O ATOM 474 CB VAL A 30 6.522 -5.669 0.318 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.130 -5.001 -0.914 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.047 -5.285 0.288 1.00 0.00 C ATOM 0 H VAL A 30 5.719 -7.892 -1.366 1.00 0.00 H new ATOM 0 HA VAL A 30 7.754 -7.341 0.772 1.00 0.00 H new ATOM 0 HB VAL A 30 6.995 -5.328 1.239 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.931 -3.930 -0.882 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.207 -5.170 -0.926 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.686 -5.426 -1.814 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.954 -4.199 0.268 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.580 -5.706 -0.602 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.551 -5.675 1.177 1.00 0.00 H new ATOM 486 N SER A 31 5.618 -9.249 0.993 1.00 0.00 N ATOM 487 CA SER A 31 4.710 -10.210 1.709 1.00 0.00 C ATOM 488 C SER A 31 4.434 -9.885 3.187 1.00 0.00 C ATOM 489 O SER A 31 3.309 -10.021 3.640 1.00 0.00 O ATOM 490 CB SER A 31 5.302 -11.618 1.553 1.00 0.00 C ATOM 491 OG SER A 31 4.443 -12.597 2.131 1.00 0.00 O ATOM 0 H SER A 31 6.147 -9.706 0.250 1.00 0.00 H new ATOM 0 HA SER A 31 3.727 -10.129 1.244 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.452 -11.839 0.496 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.281 -11.660 2.030 1.00 0.00 H new ATOM 0 HG SER A 31 4.839 -13.487 2.019 1.00 0.00 H new ATOM 497 N ASP A 32 5.444 -9.466 3.902 1.00 0.00 N ATOM 498 CA ASP A 32 5.315 -9.111 5.353 1.00 0.00 C ATOM 499 C ASP A 32 6.345 -8.063 5.783 1.00 0.00 C ATOM 500 O ASP A 32 6.011 -7.159 6.525 1.00 0.00 O ATOM 501 CB ASP A 32 5.444 -10.361 6.224 1.00 0.00 C ATOM 502 CG ASP A 32 4.186 -10.497 7.092 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.116 -9.816 8.103 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.315 -11.274 6.729 1.00 0.00 O ATOM 0 H ASP A 32 6.387 -9.350 3.530 1.00 0.00 H new ATOM 0 HA ASP A 32 4.325 -8.677 5.491 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.567 -11.245 5.598 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.331 -10.291 6.854 1.00 0.00 H new ATOM 509 N LYS A 33 7.564 -8.202 5.313 1.00 0.00 N ATOM 510 CA LYS A 33 8.714 -7.288 5.604 1.00 0.00 C ATOM 511 C LYS A 33 8.267 -5.820 5.584 1.00 0.00 C ATOM 512 O LYS A 33 8.447 -5.112 6.559 1.00 0.00 O ATOM 513 CB LYS A 33 9.772 -7.502 4.519 1.00 0.00 C ATOM 514 CG LYS A 33 10.353 -8.921 4.571 1.00 0.00 C ATOM 515 CD LYS A 33 10.078 -9.648 3.248 1.00 0.00 C ATOM 516 CE LYS A 33 11.315 -9.590 2.344 1.00 0.00 C ATOM 517 NZ LYS A 33 10.958 -9.999 0.952 1.00 0.00 N ATOM 0 H LYS A 33 7.821 -8.971 4.694 1.00 0.00 H new ATOM 0 HA LYS A 33 9.112 -7.511 6.594 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.330 -7.325 3.539 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.574 -6.775 4.643 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.426 -8.877 4.755 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.910 -9.474 5.399 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.810 -10.686 3.444 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.228 -9.190 2.743 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.724 -8.580 2.340 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.092 -10.247 2.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.805 -9.955 0.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.588 -10.971 0.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.232 -9.356 0.576 1.00 0.00 H new ATOM 531 N THR A 34 7.686 -5.378 4.491 1.00 0.00 N ATOM 532 CA THR A 34 7.204 -3.970 4.374 1.00 0.00 C ATOM 533 C THR A 34 5.760 -3.862 4.874 1.00 0.00 C ATOM 534 O THR A 34 5.346 -2.763 5.172 1.00 0.00 O ATOM 535 CB THR A 34 7.354 -3.460 2.930 1.00 0.00 C ATOM 536 OG1 THR A 34 8.218 -2.339 2.938 1.00 0.00 O ATOM 537 CG2 THR A 34 6.021 -3.041 2.294 1.00 0.00 C ATOM 0 H THR A 34 7.525 -5.949 3.661 1.00 0.00 H new ATOM 0 HA THR A 34 7.821 -3.330 5.005 1.00 0.00 H new ATOM 0 HB THR A 34 7.752 -4.282 2.336 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.814 -2.380 2.161 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.197 -2.691 1.277 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.344 -3.895 2.272 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.574 -2.239 2.881 1.00 0.00 H new ATOM 545 N VAL A 35 5.006 -4.940 4.968 1.00 0.00 N ATOM 546 CA VAL A 35 3.596 -4.871 5.452 1.00 0.00 C ATOM 547 C VAL A 35 3.609 -4.172 6.814 1.00 0.00 C ATOM 548 O VAL A 35 3.165 -3.049 6.902 1.00 0.00 O ATOM 549 CB VAL A 35 3.003 -6.288 5.527 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.525 -6.256 5.900 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.092 -6.936 4.152 1.00 0.00 C ATOM 0 H VAL A 35 5.322 -5.879 4.723 1.00 0.00 H new ATOM 0 HA VAL A 35 2.965 -4.303 4.769 1.00 0.00 H new ATOM 0 HB VAL A 35 3.564 -6.840 6.282 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.139 -7.274 5.944 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.406 -5.780 6.873 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.973 -5.690 5.150 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.674 -7.942 4.196 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.531 -6.340 3.432 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.136 -6.991 3.842 1.00 0.00 H new ATOM 561 N GLU A 36 4.113 -4.787 7.854 1.00 0.00 N ATOM 562 CA GLU A 36 4.138 -4.102 9.189 1.00 0.00 C ATOM 563 C GLU A 36 5.047 -2.846 9.221 1.00 0.00 C ATOM 564 O GLU A 36 5.028 -2.113 10.195 1.00 0.00 O ATOM 565 CB GLU A 36 4.509 -5.116 10.279 1.00 0.00 C ATOM 566 CG GLU A 36 5.993 -5.514 10.200 1.00 0.00 C ATOM 567 CD GLU A 36 6.266 -6.886 10.841 1.00 0.00 C ATOM 568 OE1 GLU A 36 5.662 -7.221 11.851 1.00 0.00 O ATOM 569 OE2 GLU A 36 7.101 -7.598 10.308 1.00 0.00 O ATOM 0 H GLU A 36 4.507 -5.728 7.840 1.00 0.00 H new ATOM 0 HA GLU A 36 3.135 -3.722 9.385 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.297 -4.690 11.260 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.887 -6.005 10.176 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.306 -5.535 9.156 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.597 -4.756 10.699 1.00 0.00 H new ATOM 576 N LYS A 37 5.821 -2.599 8.183 1.00 0.00 N ATOM 577 CA LYS A 37 6.747 -1.424 8.073 1.00 0.00 C ATOM 578 C LYS A 37 6.028 -0.223 7.429 1.00 0.00 C ATOM 579 O LYS A 37 6.025 0.874 7.958 1.00 0.00 O ATOM 580 CB LYS A 37 7.890 -1.860 7.149 1.00 0.00 C ATOM 581 CG LYS A 37 9.066 -0.882 7.191 1.00 0.00 C ATOM 582 CD LYS A 37 9.455 -0.534 5.752 1.00 0.00 C ATOM 583 CE LYS A 37 10.464 0.618 5.738 1.00 0.00 C ATOM 584 NZ LYS A 37 11.808 0.131 5.309 1.00 0.00 N ATOM 0 H LYS A 37 5.845 -3.204 7.362 1.00 0.00 H new ATOM 0 HA LYS A 37 7.099 -1.124 9.060 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.233 -2.853 7.441 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.520 -1.938 6.127 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.790 0.020 7.738 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.911 -1.327 7.716 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.884 -1.408 5.263 1.00 0.00 H new ATOM 0 HD3 LYS A 37 8.567 -0.255 5.185 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.121 1.401 5.061 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.532 1.062 6.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.488 0.261 6.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.750 -0.878 5.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.124 0.671 4.478 1.00 0.00 H new ATOM 598 N VAL A 38 5.446 -0.471 6.282 1.00 0.00 N ATOM 599 CA VAL A 38 4.703 0.536 5.468 1.00 0.00 C ATOM 600 C VAL A 38 3.212 0.586 5.833 1.00 0.00 C ATOM 601 O VAL A 38 2.645 1.666 5.798 1.00 0.00 O ATOM 602 CB VAL A 38 4.915 0.146 3.995 1.00 0.00 C ATOM 603 CG1 VAL A 38 4.092 0.984 3.018 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.384 0.302 3.607 1.00 0.00 C ATOM 0 H VAL A 38 5.460 -1.396 5.852 1.00 0.00 H new ATOM 0 HA VAL A 38 5.079 1.540 5.664 1.00 0.00 H new ATOM 0 HB VAL A 38 4.588 -0.891 3.922 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.291 0.654 1.998 1.00 0.00 H new ATOM 0 HG12 VAL A 38 3.031 0.862 3.238 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.365 2.034 3.120 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.516 0.022 2.562 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.689 1.339 3.746 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.997 -0.344 4.236 1.00 0.00 H new ATOM 614 N MET A 39 2.587 -0.529 6.171 1.00 0.00 N ATOM 615 CA MET A 39 1.127 -0.529 6.532 1.00 0.00 C ATOM 616 C MET A 39 0.888 0.344 7.765 1.00 0.00 C ATOM 617 O MET A 39 -0.138 0.998 7.859 1.00 0.00 O ATOM 618 CB MET A 39 0.592 -1.930 6.842 1.00 0.00 C ATOM 619 CG MET A 39 0.757 -2.904 5.668 1.00 0.00 C ATOM 620 SD MET A 39 -0.791 -3.036 4.736 1.00 0.00 S ATOM 621 CE MET A 39 -0.098 -3.772 3.235 1.00 0.00 C ATOM 0 H MET A 39 3.034 -1.445 6.211 1.00 0.00 H new ATOM 0 HA MET A 39 0.600 -0.139 5.661 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.112 -2.328 7.714 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.464 -1.861 7.105 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.556 -2.560 5.011 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.050 -3.886 6.040 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.649 -3.413 2.366 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.951 -3.490 3.142 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.178 -4.858 3.292 1.00 0.00 H new ATOM 631 N ALA A 40 1.832 0.350 8.681 1.00 0.00 N ATOM 632 CA ALA A 40 1.744 1.160 9.935 1.00 0.00 C ATOM 633 C ALA A 40 1.462 2.632 9.597 1.00 0.00 C ATOM 634 O ALA A 40 0.792 3.293 10.363 1.00 0.00 O ATOM 635 CB ALA A 40 3.070 1.069 10.699 1.00 0.00 C ATOM 0 H ALA A 40 2.690 -0.196 8.603 1.00 0.00 H new ATOM 0 HA ALA A 40 0.933 0.769 10.549 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.005 1.660 11.613 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.273 0.029 10.953 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.877 1.454 10.075 1.00 0.00 H new ATOM 641 N VAL A 41 1.958 3.120 8.478 1.00 0.00 N ATOM 642 CA VAL A 41 1.753 4.529 8.032 1.00 0.00 C ATOM 643 C VAL A 41 0.496 4.589 7.146 1.00 0.00 C ATOM 644 O VAL A 41 -0.306 5.489 7.301 1.00 0.00 O ATOM 645 CB VAL A 41 3.063 4.967 7.344 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.903 5.319 5.866 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.659 6.158 8.095 1.00 0.00 C ATOM 0 H VAL A 41 2.521 2.566 7.832 1.00 0.00 H new ATOM 0 HA VAL A 41 1.562 5.229 8.846 1.00 0.00 H new ATOM 0 HB VAL A 41 3.731 4.107 7.380 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.868 5.617 5.456 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.531 4.450 5.323 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.196 6.142 5.762 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.584 6.468 7.610 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.950 6.986 8.086 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.868 5.871 9.125 1.00 0.00 H new ATOM 657 N VAL A 42 0.305 3.656 6.238 1.00 0.00 N ATOM 658 CA VAL A 42 -0.907 3.663 5.353 1.00 0.00 C ATOM 659 C VAL A 42 -2.170 3.596 6.224 1.00 0.00 C ATOM 660 O VAL A 42 -3.105 4.345 5.992 1.00 0.00 O ATOM 661 CB VAL A 42 -0.850 2.481 4.369 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.140 2.370 3.548 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.334 2.665 3.415 1.00 0.00 C ATOM 0 H VAL A 42 0.946 2.881 6.072 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.932 4.583 4.770 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.732 1.567 4.951 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.064 1.525 2.864 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.986 2.220 4.218 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.288 3.287 2.977 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.374 1.827 2.719 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.212 3.594 2.859 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.260 2.704 3.988 1.00 0.00 H new ATOM 673 N ARG A 43 -2.193 2.721 7.201 1.00 0.00 N ATOM 674 CA ARG A 43 -3.362 2.578 8.100 1.00 0.00 C ATOM 675 C ARG A 43 -3.356 3.625 9.228 1.00 0.00 C ATOM 676 O ARG A 43 -4.388 3.841 9.836 1.00 0.00 O ATOM 677 CB ARG A 43 -3.373 1.157 8.664 1.00 0.00 C ATOM 678 CG ARG A 43 -3.679 0.138 7.561 1.00 0.00 C ATOM 679 CD ARG A 43 -4.297 -1.123 8.169 1.00 0.00 C ATOM 680 NE ARG A 43 -5.769 -0.930 8.319 1.00 0.00 N ATOM 681 CZ ARG A 43 -6.603 -1.805 7.825 1.00 0.00 C ATOM 682 NH1 ARG A 43 -6.922 -1.753 6.556 1.00 0.00 N ATOM 683 NH2 ARG A 43 -7.108 -2.725 8.605 1.00 0.00 N ATOM 0 H ARG A 43 -1.423 2.086 7.411 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.272 2.755 7.527 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.407 0.932 9.115 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.120 1.080 9.454 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.363 0.573 6.832 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.764 -0.117 7.026 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.095 -1.984 7.532 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.846 -1.331 9.139 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.126 -0.110 8.810 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.519 -1.031 5.958 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.573 -2.434 6.165 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.850 -2.755 9.591 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -7.760 -3.412 8.227 1.00 0.00 H new ATOM 697 N GLU A 44 -2.236 4.267 9.493 1.00 0.00 N ATOM 698 CA GLU A 44 -2.132 5.310 10.561 1.00 0.00 C ATOM 699 C GLU A 44 -2.879 6.538 10.038 1.00 0.00 C ATOM 700 O GLU A 44 -3.690 7.122 10.732 1.00 0.00 O ATOM 701 CB GLU A 44 -0.644 5.599 10.838 1.00 0.00 C ATOM 702 CG GLU A 44 -0.328 7.071 11.143 1.00 0.00 C ATOM 703 CD GLU A 44 -0.756 7.464 12.565 1.00 0.00 C ATOM 704 OE1 GLU A 44 -0.138 6.994 13.507 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.695 8.235 12.689 1.00 0.00 O ATOM 0 H GLU A 44 -1.363 4.101 8.992 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.572 4.993 11.507 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.319 4.988 11.680 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.059 5.286 9.973 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.741 7.245 11.024 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.837 7.709 10.421 1.00 0.00 H new ATOM 712 N HIS A 45 -2.593 6.901 8.813 1.00 0.00 N ATOM 713 CA HIS A 45 -3.233 8.068 8.148 1.00 0.00 C ATOM 714 C HIS A 45 -4.556 7.642 7.489 1.00 0.00 C ATOM 715 O HIS A 45 -5.386 8.483 7.197 1.00 0.00 O ATOM 716 CB HIS A 45 -2.221 8.573 7.122 1.00 0.00 C ATOM 717 CG HIS A 45 -0.939 8.923 7.834 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.811 10.005 8.690 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.288 8.309 7.829 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.452 10.003 9.155 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.167 8.991 8.663 1.00 0.00 N ATOM 0 H HIS A 45 -1.915 6.414 8.228 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.485 8.859 8.855 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.037 7.809 6.367 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.615 9.447 6.602 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.540 10.679 8.925 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.535 7.425 7.260 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.841 10.736 9.846 1.00 0.00 H new ATOM 729 N ASN A 46 -4.740 6.354 7.268 1.00 0.00 N ATOM 730 CA ASN A 46 -5.965 5.766 6.641 1.00 0.00 C ATOM 731 C ASN A 46 -6.077 6.199 5.174 1.00 0.00 C ATOM 732 O ASN A 46 -7.139 6.512 4.657 1.00 0.00 O ATOM 733 CB ASN A 46 -7.198 6.199 7.432 1.00 0.00 C ATOM 734 CG ASN A 46 -8.345 5.186 7.297 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.484 4.506 6.299 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.199 5.048 8.273 1.00 0.00 N ATOM 0 H ASN A 46 -4.043 5.652 7.515 1.00 0.00 H new ATOM 0 HA ASN A 46 -5.895 4.678 6.663 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.934 6.312 8.484 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.532 7.175 7.080 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.965 4.379 8.190 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.101 5.609 9.119 1.00 0.00 H new ATOM 743 N TYR A 47 -4.953 6.207 4.510 1.00 0.00 N ATOM 744 CA TYR A 47 -4.882 6.600 3.072 1.00 0.00 C ATOM 745 C TYR A 47 -5.495 5.487 2.209 1.00 0.00 C ATOM 746 O TYR A 47 -5.044 4.355 2.245 1.00 0.00 O ATOM 747 CB TYR A 47 -3.420 6.853 2.686 1.00 0.00 C ATOM 748 CG TYR A 47 -3.281 7.306 1.247 1.00 0.00 C ATOM 749 CD1 TYR A 47 -4.259 8.107 0.643 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.159 6.914 0.513 1.00 0.00 C ATOM 751 CE1 TYR A 47 -4.115 8.511 -0.689 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.009 7.316 -0.818 1.00 0.00 C ATOM 753 CZ TYR A 47 -2.987 8.116 -1.420 1.00 0.00 C ATOM 754 OH TYR A 47 -2.833 8.512 -2.732 1.00 0.00 O ATOM 0 H TYR A 47 -4.054 5.950 4.917 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.447 7.517 2.905 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.997 7.610 3.346 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.843 5.941 2.836 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -5.127 8.414 1.207 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.403 6.297 0.976 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.872 9.126 -1.153 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.140 7.010 -1.381 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.994 8.150 -3.087 1.00 0.00 H new ATOM 764 N HIS A 48 -6.514 5.820 1.448 1.00 0.00 N ATOM 765 CA HIS A 48 -7.211 4.841 0.557 1.00 0.00 C ATOM 766 C HIS A 48 -7.390 5.453 -0.847 1.00 0.00 C ATOM 767 O HIS A 48 -8.339 6.187 -1.078 1.00 0.00 O ATOM 768 CB HIS A 48 -8.562 4.468 1.190 1.00 0.00 C ATOM 769 CG HIS A 48 -9.274 3.413 0.378 1.00 0.00 C ATOM 770 ND1 HIS A 48 -10.633 3.177 0.519 1.00 0.00 N ATOM 771 CD2 HIS A 48 -8.844 2.528 -0.584 1.00 0.00 C ATOM 772 CE1 HIS A 48 -10.969 2.193 -0.332 1.00 0.00 C ATOM 773 NE2 HIS A 48 -9.917 1.759 -1.030 1.00 0.00 N ATOM 0 H HIS A 48 -6.901 6.763 1.409 1.00 0.00 H new ATOM 0 HA HIS A 48 -6.618 3.933 0.448 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.403 4.103 2.205 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -9.189 5.357 1.266 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -7.828 2.442 -0.940 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -11.969 1.800 -0.439 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -9.902 1.024 -1.737 1.00 0.00 H new ATOM 781 N PRO A 49 -6.480 5.142 -1.751 1.00 0.00 N ATOM 782 CA PRO A 49 -6.510 5.650 -3.153 1.00 0.00 C ATOM 783 C PRO A 49 -7.593 4.934 -3.975 1.00 0.00 C ATOM 784 O PRO A 49 -7.824 3.749 -3.797 1.00 0.00 O ATOM 785 CB PRO A 49 -5.100 5.362 -3.673 1.00 0.00 C ATOM 786 CG PRO A 49 -4.559 4.203 -2.827 1.00 0.00 C ATOM 787 CD PRO A 49 -5.316 4.247 -1.495 1.00 0.00 C ATOM 0 HA PRO A 49 -6.762 6.708 -3.222 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.122 5.095 -4.730 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -4.464 6.242 -3.580 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -4.715 3.249 -3.331 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -3.486 4.307 -2.667 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -5.641 3.252 -1.191 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.686 4.635 -0.694 1.00 0.00 H new ATOM 795 N ASN A 50 -8.252 5.649 -4.859 1.00 0.00 N ATOM 796 CA ASN A 50 -9.332 5.048 -5.707 1.00 0.00 C ATOM 797 C ASN A 50 -8.780 4.467 -7.019 1.00 0.00 C ATOM 798 O ASN A 50 -7.736 4.878 -7.500 1.00 0.00 O ATOM 799 CB ASN A 50 -10.403 6.106 -5.998 1.00 0.00 C ATOM 800 CG ASN A 50 -11.126 6.480 -4.698 1.00 0.00 C ATOM 801 OD1 ASN A 50 -11.011 7.592 -4.226 1.00 0.00 O ATOM 802 ND2 ASN A 50 -11.872 5.596 -4.090 1.00 0.00 N ATOM 0 H ASN A 50 -8.083 6.640 -5.031 1.00 0.00 H new ATOM 0 HA ASN A 50 -9.774 4.220 -5.153 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -9.944 6.991 -6.438 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -11.118 5.723 -6.726 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -12.353 5.843 -3.225 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -11.974 4.659 -4.481 1.00 0.00 H new ATOM 809 N ALA A 51 -9.495 3.511 -7.579 1.00 0.00 N ATOM 810 CA ALA A 51 -9.126 2.821 -8.850 1.00 0.00 C ATOM 811 C ALA A 51 -8.878 3.802 -10.007 1.00 0.00 C ATOM 812 O ALA A 51 -9.338 4.932 -9.994 1.00 0.00 O ATOM 813 CB ALA A 51 -10.236 1.841 -9.250 1.00 0.00 C ATOM 0 H ALA A 51 -10.367 3.169 -7.176 1.00 0.00 H new ATOM 0 HA ALA A 51 -8.193 2.289 -8.663 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -9.962 1.340 -10.178 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -10.368 1.099 -8.462 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -11.169 2.387 -9.394 1.00 0.00 H new ATOM 819 N VAL A 52 -8.150 3.330 -10.992 1.00 0.00 N ATOM 820 CA VAL A 52 -7.785 4.111 -12.219 1.00 0.00 C ATOM 821 C VAL A 52 -7.045 5.397 -11.805 1.00 0.00 C ATOM 822 O VAL A 52 -7.466 6.515 -12.060 1.00 0.00 O ATOM 823 CB VAL A 52 -9.051 4.405 -13.038 1.00 0.00 C ATOM 824 CG1 VAL A 52 -8.686 5.011 -14.398 1.00 0.00 C ATOM 825 CG2 VAL A 52 -9.862 3.125 -13.273 1.00 0.00 C ATOM 0 H VAL A 52 -7.774 2.382 -10.993 1.00 0.00 H new ATOM 0 HA VAL A 52 -7.113 3.533 -12.853 1.00 0.00 H new ATOM 0 HB VAL A 52 -9.651 5.114 -12.468 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -9.596 5.212 -14.963 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -8.140 5.942 -14.247 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -8.062 4.310 -14.953 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -10.753 3.361 -13.855 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -9.253 2.403 -13.818 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -10.157 2.700 -12.314 1.00 0.00 H new ATOM 835 N ALA A 53 -5.923 5.208 -11.153 1.00 0.00 N ATOM 836 CA ALA A 53 -5.073 6.345 -10.673 1.00 0.00 C ATOM 837 C ALA A 53 -4.182 6.862 -11.812 1.00 0.00 C ATOM 838 O ALA A 53 -3.452 6.099 -12.422 1.00 0.00 O ATOM 839 CB ALA A 53 -4.193 5.886 -9.505 1.00 0.00 C ATOM 0 H ALA A 53 -5.550 4.286 -10.927 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.728 7.150 -10.339 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.579 6.719 -9.163 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.825 5.541 -8.687 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -3.548 5.071 -9.834 1.00 0.00 H new ATOM 845 N ALA A 54 -4.248 8.147 -12.092 1.00 0.00 N ATOM 846 CA ALA A 54 -3.435 8.779 -13.177 1.00 0.00 C ATOM 847 C ALA A 54 -1.995 9.044 -12.702 1.00 0.00 C ATOM 848 O ALA A 54 -1.790 9.741 -11.723 1.00 0.00 O ATOM 849 CB ALA A 54 -4.086 10.091 -13.630 1.00 0.00 C ATOM 0 H ALA A 54 -4.853 8.800 -11.594 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.398 8.088 -14.019 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -3.485 10.542 -14.420 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.088 9.889 -14.007 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -4.148 10.777 -12.785 1.00 0.00 H new ATOM 855 N GLY A 55 -1.018 8.490 -13.389 1.00 0.00 N ATOM 856 CA GLY A 55 0.427 8.669 -13.029 1.00 0.00 C ATOM 857 C GLY A 55 0.999 9.940 -13.668 1.00 0.00 C ATOM 858 O GLY A 55 1.606 10.742 -12.981 1.00 0.00 O ATOM 0 H GLY A 55 -1.170 7.903 -14.209 1.00 0.00 H new ATOM 0 HA2 GLY A 55 0.531 8.724 -11.945 1.00 0.00 H new ATOM 0 HA3 GLY A 55 0.998 7.802 -13.361 1.00 0.00 H new ATOM 862 N LEU A 56 0.802 10.114 -14.956 1.00 0.00 N ATOM 863 CA LEU A 56 1.306 11.312 -15.694 1.00 0.00 C ATOM 864 C LEU A 56 0.345 12.510 -15.543 1.00 0.00 C ATOM 865 O LEU A 56 0.718 13.617 -15.888 1.00 0.00 O ATOM 866 CB LEU A 56 1.540 10.865 -17.153 1.00 0.00 C ATOM 867 CG LEU A 56 1.213 11.933 -18.205 1.00 0.00 C ATOM 868 CD1 LEU A 56 2.378 12.918 -18.346 1.00 0.00 C ATOM 869 CD2 LEU A 56 0.970 11.255 -19.555 1.00 0.00 C ATOM 0 H LEU A 56 0.295 9.450 -15.542 1.00 0.00 H new ATOM 0 HA LEU A 56 2.247 11.678 -15.283 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.583 10.569 -17.266 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.934 9.981 -17.351 1.00 0.00 H new ATOM 0 HG LEU A 56 0.322 12.476 -17.889 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.131 13.669 -19.096 1.00 0.00 H new ATOM 0 HD12 LEU A 56 2.559 13.407 -17.389 1.00 0.00 H new ATOM 0 HD13 LEU A 56 3.274 12.380 -18.654 1.00 0.00 H new ATOM 0 HD21 LEU A 56 0.737 12.011 -20.305 1.00 0.00 H new ATOM 0 HD22 LEU A 56 1.865 10.710 -19.855 1.00 0.00 H new ATOM 0 HD23 LEU A 56 0.134 10.561 -19.468 1.00 0.00 H new ATOM 881 N ARG A 57 -0.858 12.300 -15.043 1.00 0.00 N ATOM 882 CA ARG A 57 -1.898 13.354 -14.839 1.00 0.00 C ATOM 883 C ARG A 57 -2.525 13.703 -16.194 1.00 0.00 C ATOM 884 O ARG A 57 -1.842 14.166 -17.093 1.00 0.00 O ATOM 885 CB ARG A 57 -1.333 14.615 -14.174 1.00 0.00 C ATOM 886 CG ARG A 57 -0.561 14.275 -12.894 1.00 0.00 C ATOM 887 CD ARG A 57 -0.250 15.564 -12.129 1.00 0.00 C ATOM 888 NE ARG A 57 1.132 15.511 -11.567 1.00 0.00 N ATOM 889 CZ ARG A 57 1.844 16.606 -11.490 1.00 0.00 C ATOM 890 NH1 ARG A 57 2.537 17.009 -12.525 1.00 0.00 N ATOM 891 NH2 ARG A 57 1.851 17.290 -10.374 1.00 0.00 N ATOM 0 H ARG A 57 -1.171 11.374 -14.752 1.00 0.00 H new ATOM 0 HA ARG A 57 -2.654 12.956 -14.162 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -0.674 15.132 -14.872 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -2.148 15.300 -13.938 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -1.149 13.602 -12.270 1.00 0.00 H new ATOM 0 HG3 ARG A 57 0.364 13.754 -13.142 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -0.347 16.422 -12.794 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -0.972 15.701 -11.324 1.00 0.00 H new ATOM 0 HE ARG A 57 1.520 14.624 -11.244 1.00 0.00 H new ATOM 0 HH11 ARG A 57 2.522 16.469 -13.390 1.00 0.00 H new ATOM 0 HH12 ARG A 57 3.092 17.863 -12.466 1.00 0.00 H new ATOM 0 HH21 ARG A 57 1.305 16.968 -9.575 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.403 18.145 -10.303 1.00 0.00 H new ATOM 905 N LEU A 58 -3.816 13.472 -16.328 1.00 0.00 N ATOM 906 CA LEU A 58 -4.583 13.743 -17.583 1.00 0.00 C ATOM 907 C LEU A 58 -4.132 12.737 -18.654 1.00 0.00 C ATOM 908 O LEU A 58 -3.206 12.987 -19.409 1.00 0.00 O ATOM 909 CB LEU A 58 -4.391 15.201 -18.037 1.00 0.00 C ATOM 910 CG LEU A 58 -5.751 15.884 -18.214 1.00 0.00 C ATOM 911 CD1 LEU A 58 -5.574 17.402 -18.173 1.00 0.00 C ATOM 912 CD2 LEU A 58 -6.363 15.487 -19.561 1.00 0.00 C ATOM 0 H LEU A 58 -4.390 13.088 -15.577 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.651 13.615 -17.408 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -3.797 15.743 -17.302 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -3.838 15.227 -18.976 1.00 0.00 H new ATOM 0 HG LEU A 58 -6.412 15.569 -17.407 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -6.543 17.885 -18.299 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -5.146 17.693 -17.214 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -4.907 17.712 -18.977 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -7.330 15.976 -19.680 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -5.698 15.796 -20.368 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.497 14.406 -19.595 1.00 0.00 H new ATOM 924 N GLN A 59 -4.803 11.603 -18.690 1.00 0.00 N ATOM 925 CA GLN A 59 -4.528 10.481 -19.647 1.00 0.00 C ATOM 926 C GLN A 59 -3.300 9.642 -19.233 1.00 0.00 C ATOM 927 O GLN A 59 -3.324 8.453 -19.511 1.00 0.00 O ATOM 928 CB GLN A 59 -4.368 11.012 -21.078 1.00 0.00 C ATOM 929 CG GLN A 59 -4.771 9.934 -22.089 1.00 0.00 C ATOM 930 CD GLN A 59 -4.693 10.493 -23.513 1.00 0.00 C ATOM 931 OE1 GLN A 59 -5.692 10.895 -24.077 1.00 0.00 O ATOM 932 NE2 GLN A 59 -3.544 10.539 -24.131 1.00 0.00 N ATOM 0 H GLN A 59 -5.575 11.404 -18.054 1.00 0.00 H new ATOM 0 HA GLN A 59 -5.392 9.817 -19.615 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -4.986 11.900 -21.216 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -3.334 11.313 -21.249 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -4.114 9.070 -21.993 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -5.784 9.589 -21.880 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -2.701 10.204 -23.665 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -3.490 10.910 -25.080 1.00 0.00 H new TER 941 GLN A 59