USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 98 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 Single : A 11 GLN : amide:sc= -1.05 K(o=-1,f=-0.37) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 30:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 75:sc= 0.54 USER MOD Single : A 25 SER OG : rot 180:sc= -0.146 USER MOD Single : A 26 SER OG : rot -82:sc= 0.0782 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot -25:sc= 0.339 USER MOD Single : A 42 GLN : amide:sc= -0.0691 X(o=-0.069,f=-0.55) USER MOD Single : A 43 THR OG1 : rot 68:sc= 0.128 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 53 THR OG1 : rot 74:sc= 0.00818 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N GLN A 11 48.513 -6.742 -2.680 1.00 0.00 N ATOM 93 CA GLN A 11 47.962 -5.531 -3.233 1.00 0.00 C ATOM 94 C GLN A 11 46.455 -5.520 -3.237 1.00 0.00 C ATOM 95 O GLN A 11 45.873 -4.475 -2.954 1.00 0.00 O ATOM 96 CB GLN A 11 48.480 -5.309 -4.670 1.00 0.00 C ATOM 97 CG GLN A 11 48.071 -3.981 -5.319 1.00 0.00 C ATOM 98 CD GLN A 11 48.663 -3.829 -6.719 1.00 0.00 C ATOM 99 OE1 GLN A 11 49.206 -4.733 -7.353 1.00 0.00 O ATOM 100 NE2 GLN A 11 48.556 -2.577 -7.233 1.00 0.00 N ATOM 0 HA GLN A 11 48.294 -4.719 -2.586 1.00 0.00 H new ATOM 0 HB2 GLN A 11 49.568 -5.368 -4.659 1.00 0.00 H new ATOM 0 HB3 GLN A 11 48.122 -6.126 -5.297 1.00 0.00 H new ATOM 0 HG2 GLN A 11 46.984 -3.923 -5.376 1.00 0.00 H new ATOM 0 HG3 GLN A 11 48.402 -3.153 -4.692 1.00 0.00 H new ATOM 0 HE21 GLN A 11 48.102 -1.841 -6.692 1.00 0.00 H new ATOM 0 HE22 GLN A 11 48.929 -2.373 -8.160 1.00 0.00 H new ATOM 104 N ASP A 12 45.795 -6.672 -3.512 1.00 0.00 N ATOM 105 CA ASP A 12 44.352 -6.773 -3.539 1.00 0.00 C ATOM 106 C ASP A 12 43.788 -6.544 -2.160 1.00 0.00 C ATOM 107 O ASP A 12 42.830 -5.786 -2.004 1.00 0.00 O ATOM 108 CB ASP A 12 43.885 -8.164 -4.041 1.00 0.00 C ATOM 109 CG ASP A 12 42.363 -8.242 -4.180 1.00 0.00 C ATOM 110 OD1 ASP A 12 41.774 -7.493 -5.003 1.00 0.00 O ATOM 111 OD2 ASP A 12 41.760 -9.063 -3.441 1.00 0.00 O ATOM 0 H ASP A 12 46.270 -7.550 -3.720 1.00 0.00 H new ATOM 0 HA ASP A 12 43.988 -6.010 -4.228 1.00 0.00 H new ATOM 0 HB2 ASP A 12 44.348 -8.376 -5.005 1.00 0.00 H new ATOM 0 HB3 ASP A 12 44.226 -8.933 -3.347 1.00 0.00 H new ATOM 113 N LEU A 13 44.429 -7.152 -1.132 1.00 0.00 N ATOM 114 CA LEU A 13 44.034 -7.060 0.250 1.00 0.00 C ATOM 115 C LEU A 13 44.173 -5.633 0.710 1.00 0.00 C ATOM 116 O LEU A 13 43.239 -5.078 1.293 1.00 0.00 O ATOM 117 CB LEU A 13 44.957 -7.949 1.125 1.00 0.00 C ATOM 118 CG LEU A 13 44.710 -7.983 2.648 1.00 0.00 C ATOM 119 CD1 LEU A 13 43.338 -8.570 3.002 1.00 0.00 C ATOM 120 CD2 LEU A 13 45.876 -8.667 3.378 1.00 0.00 C ATOM 0 H LEU A 13 45.257 -7.731 -1.271 1.00 0.00 H new ATOM 0 HA LEU A 13 43.001 -7.394 0.347 1.00 0.00 H new ATOM 0 HB2 LEU A 13 44.884 -8.971 0.753 1.00 0.00 H new ATOM 0 HB3 LEU A 13 45.984 -7.623 0.962 1.00 0.00 H new ATOM 0 HG LEU A 13 44.679 -6.954 3.007 1.00 0.00 H new ATOM 0 HD11 LEU A 13 43.212 -8.572 4.085 1.00 0.00 H new ATOM 0 HD12 LEU A 13 42.555 -7.964 2.547 1.00 0.00 H new ATOM 0 HD13 LEU A 13 43.271 -9.591 2.627 1.00 0.00 H new ATOM 0 HD21 LEU A 13 45.678 -8.678 4.450 1.00 0.00 H new ATOM 0 HD22 LEU A 13 45.981 -9.690 3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 13 46.798 -8.118 3.185 1.00 0.00 H new ATOM 122 N ARG A 14 45.317 -4.994 0.368 1.00 0.00 N ATOM 123 CA ARG A 14 45.601 -3.640 0.749 1.00 0.00 C ATOM 124 C ARG A 14 44.664 -2.669 0.103 1.00 0.00 C ATOM 125 O ARG A 14 44.225 -1.736 0.771 1.00 0.00 O ATOM 126 CB ARG A 14 47.074 -3.244 0.510 1.00 0.00 C ATOM 127 CG ARG A 14 47.996 -3.929 1.529 1.00 0.00 C ATOM 128 CD ARG A 14 49.494 -3.673 1.358 1.00 0.00 C ATOM 129 NE ARG A 14 50.185 -4.388 2.477 1.00 0.00 N ATOM 130 CZ ARG A 14 51.548 -4.394 2.615 1.00 0.00 C ATOM 131 NH1 ARG A 14 52.367 -3.730 1.745 1.00 0.00 N ATOM 132 NH2 ARG A 14 52.105 -5.080 3.656 1.00 0.00 N ATOM 0 H ARG A 14 46.057 -5.429 -0.184 1.00 0.00 H new ATOM 0 HA ARG A 14 45.437 -3.592 1.826 1.00 0.00 H new ATOM 0 HB2 ARG A 14 47.371 -3.524 -0.501 1.00 0.00 H new ATOM 0 HB3 ARG A 14 47.181 -2.162 0.586 1.00 0.00 H new ATOM 0 HG2 ARG A 14 47.704 -3.605 2.528 1.00 0.00 H new ATOM 0 HG3 ARG A 14 47.824 -5.004 1.480 1.00 0.00 H new ATOM 0 HD2 ARG A 14 49.841 -4.040 0.392 1.00 0.00 H new ATOM 0 HD3 ARG A 14 49.710 -2.605 1.390 1.00 0.00 H new ATOM 0 HE ARG A 14 49.620 -4.889 3.162 1.00 0.00 H new ATOM 0 HH11 ARG A 14 51.967 -3.210 0.964 1.00 0.00 H new ATOM 0 HH12 ARG A 14 53.378 -3.755 1.877 1.00 0.00 H new ATOM 0 HH21 ARG A 14 51.508 -5.578 4.316 1.00 0.00 H new ATOM 0 HH22 ARG A 14 53.118 -5.095 3.773 1.00 0.00 H new ATOM 139 N LYS A 15 44.282 -2.893 -1.179 1.00 0.00 N ATOM 140 CA LYS A 15 43.364 -2.014 -1.863 1.00 0.00 C ATOM 141 C LYS A 15 42.001 -2.029 -1.249 1.00 0.00 C ATOM 142 O LYS A 15 41.378 -0.974 -1.148 1.00 0.00 O ATOM 143 CB LYS A 15 43.224 -2.234 -3.377 1.00 0.00 C ATOM 144 CG LYS A 15 44.434 -1.736 -4.164 1.00 0.00 C ATOM 145 CD LYS A 15 44.303 -1.922 -5.674 1.00 0.00 C ATOM 146 CE LYS A 15 45.476 -1.323 -6.447 1.00 0.00 C ATOM 147 NZ LYS A 15 45.327 -1.589 -7.890 1.00 0.00 N ATOM 0 H LYS A 15 44.608 -3.680 -1.740 1.00 0.00 H new ATOM 0 HA LYS A 15 43.833 -1.039 -1.734 1.00 0.00 H new ATOM 0 HB2 LYS A 15 43.082 -3.297 -3.573 1.00 0.00 H new ATOM 0 HB3 LYS A 15 42.330 -1.722 -3.732 1.00 0.00 H new ATOM 0 HG2 LYS A 15 44.586 -0.678 -3.949 1.00 0.00 H new ATOM 0 HG3 LYS A 15 45.323 -2.263 -3.818 1.00 0.00 H new ATOM 0 HD2 LYS A 15 44.230 -2.986 -5.900 1.00 0.00 H new ATOM 0 HD3 LYS A 15 43.376 -1.460 -6.014 1.00 0.00 H new ATOM 0 HE2 LYS A 15 45.525 -0.248 -6.272 1.00 0.00 H new ATOM 0 HE3 LYS A 15 46.413 -1.748 -6.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 46.131 -1.176 -8.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 45.302 -2.616 -8.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 44.442 -1.163 -8.232 1.00 0.00 H new ATOM 152 N ARG A 16 41.536 -3.211 -0.778 1.00 0.00 N ATOM 153 CA ARG A 16 40.240 -3.353 -0.157 1.00 0.00 C ATOM 154 C ARG A 16 40.212 -2.591 1.144 1.00 0.00 C ATOM 155 O ARG A 16 39.203 -1.968 1.477 1.00 0.00 O ATOM 156 CB ARG A 16 39.897 -4.827 0.116 1.00 0.00 C ATOM 157 CG ARG A 16 39.688 -5.599 -1.187 1.00 0.00 C ATOM 158 CD ARG A 16 39.333 -7.077 -1.031 1.00 0.00 C ATOM 159 NE ARG A 16 39.389 -7.679 -2.402 1.00 0.00 N ATOM 160 CZ ARG A 16 38.369 -7.588 -3.313 1.00 0.00 C ATOM 161 NH1 ARG A 16 37.170 -7.006 -3.011 1.00 0.00 N ATOM 162 NH2 ARG A 16 38.581 -8.097 -4.561 1.00 0.00 N ATOM 0 H ARG A 16 42.066 -4.081 -0.828 1.00 0.00 H new ATOM 0 HA ARG A 16 39.498 -2.952 -0.847 1.00 0.00 H new ATOM 0 HB2 ARG A 16 40.700 -5.289 0.690 1.00 0.00 H new ATOM 0 HB3 ARG A 16 38.995 -4.886 0.725 1.00 0.00 H new ATOM 0 HG2 ARG A 16 38.895 -5.111 -1.754 1.00 0.00 H new ATOM 0 HG3 ARG A 16 40.598 -5.524 -1.783 1.00 0.00 H new ATOM 0 HD2 ARG A 16 40.034 -7.575 -0.361 1.00 0.00 H new ATOM 0 HD3 ARG A 16 38.340 -7.193 -0.597 1.00 0.00 H new ATOM 0 HE ARG A 16 40.233 -8.184 -2.672 1.00 0.00 H new ATOM 0 HH11 ARG A 16 37.010 -6.620 -2.080 1.00 0.00 H new ATOM 0 HH12 ARG A 16 36.435 -6.957 -3.716 1.00 0.00 H new ATOM 0 HH21 ARG A 16 39.477 -8.528 -4.791 1.00 0.00 H new ATOM 0 HH22 ARG A 16 37.844 -8.047 -5.264 1.00 0.00 H new ATOM 169 N ILE A 17 41.346 -2.599 1.887 1.00 0.00 N ATOM 170 CA ILE A 17 41.481 -1.914 3.152 1.00 0.00 C ATOM 171 C ILE A 17 41.474 -0.417 2.926 1.00 0.00 C ATOM 172 O ILE A 17 40.824 0.314 3.674 1.00 0.00 O ATOM 173 CB ILE A 17 42.715 -2.406 3.894 1.00 0.00 C ATOM 174 CG1 ILE A 17 42.444 -3.876 4.278 1.00 0.00 C ATOM 175 CG2 ILE A 17 43.031 -1.541 5.137 1.00 0.00 C ATOM 176 CD1 ILE A 17 43.651 -4.660 4.774 1.00 0.00 C ATOM 0 H ILE A 17 42.191 -3.094 1.602 1.00 0.00 H new ATOM 0 HA ILE A 17 40.630 -2.142 3.793 1.00 0.00 H new ATOM 0 HB ILE A 17 43.596 -2.327 3.258 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.678 -3.895 5.053 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.032 -4.390 3.409 1.00 0.00 H new ATOM 0 HG21 ILE A 17 43.919 -1.930 5.635 1.00 0.00 H new ATOM 0 HG22 ILE A 17 43.210 -0.511 4.828 1.00 0.00 H new ATOM 0 HG23 ILE A 17 42.187 -1.572 5.826 1.00 0.00 H new ATOM 0 HD11 ILE A 17 43.349 -5.679 5.016 1.00 0.00 H new ATOM 0 HD12 ILE A 17 44.415 -4.683 3.997 1.00 0.00 H new ATOM 0 HD13 ILE A 17 44.055 -4.180 5.666 1.00 0.00 H new ATOM 178 N VAL A 18 42.147 0.069 1.854 1.00 0.00 N ATOM 179 CA VAL A 18 42.203 1.478 1.526 1.00 0.00 C ATOM 180 C VAL A 18 40.817 1.959 1.141 1.00 0.00 C ATOM 181 O VAL A 18 40.448 3.091 1.462 1.00 0.00 O ATOM 182 CB VAL A 18 43.237 1.770 0.460 1.00 0.00 C ATOM 183 CG1 VAL A 18 43.153 3.228 0.000 1.00 0.00 C ATOM 184 CG2 VAL A 18 44.623 1.481 1.065 1.00 0.00 C ATOM 0 H VAL A 18 42.662 -0.524 1.203 1.00 0.00 H new ATOM 0 HA VAL A 18 42.527 2.035 2.405 1.00 0.00 H new ATOM 0 HB VAL A 18 43.059 1.143 -0.414 1.00 0.00 H new ATOM 0 HG11 VAL A 18 43.906 3.412 -0.766 1.00 0.00 H new ATOM 0 HG12 VAL A 18 42.163 3.423 -0.411 1.00 0.00 H new ATOM 0 HG13 VAL A 18 43.330 3.888 0.849 1.00 0.00 H new ATOM 0 HG21 VAL A 18 45.394 1.682 0.321 1.00 0.00 H new ATOM 0 HG22 VAL A 18 44.782 2.121 1.933 1.00 0.00 H new ATOM 0 HG23 VAL A 18 44.676 0.436 1.370 1.00 0.00 H new ATOM 186 N ASP A 19 40.010 1.089 0.481 1.00 0.00 N ATOM 187 CA ASP A 19 38.657 1.405 0.084 1.00 0.00 C ATOM 188 C ASP A 19 37.840 1.627 1.333 1.00 0.00 C ATOM 189 O ASP A 19 37.029 2.551 1.373 1.00 0.00 O ATOM 190 CB ASP A 19 37.987 0.275 -0.731 1.00 0.00 C ATOM 191 CG ASP A 19 38.552 0.165 -2.152 1.00 0.00 C ATOM 192 OD1 ASP A 19 39.260 1.088 -2.638 1.00 0.00 O ATOM 193 OD2 ASP A 19 38.277 -0.892 -2.777 1.00 0.00 O ATOM 0 H ASP A 19 40.303 0.148 0.218 1.00 0.00 H new ATOM 0 HA ASP A 19 38.699 2.290 -0.551 1.00 0.00 H new ATOM 0 HB2 ASP A 19 38.126 -0.674 -0.213 1.00 0.00 H new ATOM 0 HB3 ASP A 19 36.913 0.456 -0.783 1.00 0.00 H new ATOM 195 N LEU A 20 38.080 0.807 2.394 1.00 0.00 N ATOM 196 CA LEU A 20 37.403 0.916 3.669 1.00 0.00 C ATOM 197 C LEU A 20 37.787 2.209 4.343 1.00 0.00 C ATOM 198 O LEU A 20 36.920 2.859 4.930 1.00 0.00 O ATOM 199 CB LEU A 20 37.761 -0.205 4.669 1.00 0.00 C ATOM 200 CG LEU A 20 37.248 -1.614 4.319 1.00 0.00 C ATOM 201 CD1 LEU A 20 37.848 -2.655 5.276 1.00 0.00 C ATOM 202 CD2 LEU A 20 35.711 -1.671 4.272 1.00 0.00 C ATOM 0 H LEU A 20 38.762 0.050 2.363 1.00 0.00 H new ATOM 0 HA LEU A 20 36.341 0.853 3.431 1.00 0.00 H new ATOM 0 HB2 LEU A 20 38.846 -0.248 4.762 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.368 0.070 5.648 1.00 0.00 H new ATOM 0 HG LEU A 20 37.586 -1.860 3.312 1.00 0.00 H new ATOM 0 HD11 LEU A 20 37.476 -3.646 5.016 1.00 0.00 H new ATOM 0 HD12 LEU A 20 38.935 -2.642 5.193 1.00 0.00 H new ATOM 0 HD13 LEU A 20 37.560 -2.417 6.300 1.00 0.00 H new ATOM 0 HD21 LEU A 20 35.392 -2.683 4.022 1.00 0.00 H new ATOM 0 HD22 LEU A 20 35.307 -1.393 5.245 1.00 0.00 H new ATOM 0 HD23 LEU A 20 35.344 -0.977 3.515 1.00 0.00 H new ATOM 204 N TYR A 21 39.082 2.620 4.226 1.00 0.00 N ATOM 205 CA TYR A 21 39.628 3.836 4.803 1.00 0.00 C ATOM 206 C TYR A 21 38.874 5.008 4.226 1.00 0.00 C ATOM 207 O TYR A 21 38.442 5.879 4.980 1.00 0.00 O ATOM 208 CB TYR A 21 41.148 4.033 4.462 1.00 0.00 C ATOM 209 CG TYR A 21 41.717 5.327 4.987 1.00 0.00 C ATOM 210 CD1 TYR A 21 42.190 5.427 6.297 1.00 0.00 C ATOM 211 CD2 TYR A 21 41.784 6.466 4.166 1.00 0.00 C ATOM 212 CE1 TYR A 21 42.698 6.633 6.791 1.00 0.00 C ATOM 213 CE2 TYR A 21 42.286 7.676 4.649 1.00 0.00 C ATOM 214 CZ TYR A 21 42.742 7.759 5.966 1.00 0.00 C ATOM 215 OH TYR A 21 43.251 8.982 6.454 1.00 0.00 O ATOM 0 H TYR A 21 39.777 2.083 3.708 1.00 0.00 H new ATOM 0 HA TYR A 21 39.528 3.765 5.886 1.00 0.00 H new ATOM 0 HB2 TYR A 21 41.716 3.200 4.876 1.00 0.00 H new ATOM 0 HB3 TYR A 21 41.277 4.000 3.380 1.00 0.00 H new ATOM 0 HD1 TYR A 21 42.163 4.559 6.939 1.00 0.00 H new ATOM 0 HD2 TYR A 21 41.441 6.404 3.144 1.00 0.00 H new ATOM 0 HE1 TYR A 21 43.055 6.693 7.808 1.00 0.00 H new ATOM 0 HE2 TYR A 21 42.321 8.544 4.007 1.00 0.00 H new ATOM 0 HH TYR A 21 43.931 8.804 7.137 1.00 0.00 H new ATOM 218 N LYS A 22 38.675 5.012 2.885 1.00 0.00 N ATOM 219 CA LYS A 22 37.977 6.062 2.187 1.00 0.00 C ATOM 220 C LYS A 22 36.520 6.092 2.562 1.00 0.00 C ATOM 221 O LYS A 22 35.936 7.172 2.643 1.00 0.00 O ATOM 222 CB LYS A 22 38.061 5.972 0.651 1.00 0.00 C ATOM 223 CG LYS A 22 39.429 6.310 0.051 1.00 0.00 C ATOM 224 CD LYS A 22 39.409 6.252 -1.479 1.00 0.00 C ATOM 225 CE LYS A 22 40.728 6.604 -2.163 1.00 0.00 C ATOM 226 NZ LYS A 22 40.562 6.529 -3.632 1.00 0.00 N ATOM 0 H LYS A 22 39.007 4.267 2.272 1.00 0.00 H new ATOM 0 HA LYS A 22 38.487 6.973 2.500 1.00 0.00 H new ATOM 0 HB2 LYS A 22 37.789 4.961 0.347 1.00 0.00 H new ATOM 0 HB3 LYS A 22 37.318 6.645 0.223 1.00 0.00 H new ATOM 0 HG2 LYS A 22 39.731 7.307 0.373 1.00 0.00 H new ATOM 0 HG3 LYS A 22 40.175 5.612 0.431 1.00 0.00 H new ATOM 0 HD2 LYS A 22 39.117 5.247 -1.784 1.00 0.00 H new ATOM 0 HD3 LYS A 22 38.638 6.932 -1.842 1.00 0.00 H new ATOM 0 HE2 LYS A 22 41.043 7.606 -1.873 1.00 0.00 H new ATOM 0 HE3 LYS A 22 41.511 5.918 -1.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 41.461 6.769 -4.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 40.281 5.565 -3.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 39.827 7.201 -3.933 1.00 0.00 H new ATOM 231 N SER A 23 35.925 4.904 2.833 1.00 0.00 N ATOM 232 CA SER A 23 34.537 4.757 3.207 1.00 0.00 C ATOM 233 C SER A 23 34.261 5.183 4.634 1.00 0.00 C ATOM 234 O SER A 23 33.095 5.370 4.991 1.00 0.00 O ATOM 235 CB SER A 23 34.049 3.305 3.055 1.00 0.00 C ATOM 236 OG SER A 23 34.108 2.908 1.692 1.00 0.00 O ATOM 0 H SER A 23 36.426 4.016 2.791 1.00 0.00 H new ATOM 0 HA SER A 23 33.997 5.412 2.523 1.00 0.00 H new ATOM 0 HB2 SER A 23 34.665 2.641 3.662 1.00 0.00 H new ATOM 0 HB3 SER A 23 33.027 3.217 3.423 1.00 0.00 H new ATOM 0 HG SER A 23 35.040 2.736 1.441 1.00 0.00 H new ATOM 239 N GLY A 24 35.317 5.388 5.463 1.00 0.00 N ATOM 240 CA GLY A 24 35.154 5.818 6.829 1.00 0.00 C ATOM 241 C GLY A 24 35.639 4.880 7.895 1.00 0.00 C ATOM 242 O GLY A 24 35.805 5.324 9.031 1.00 0.00 O ATOM 0 H GLY A 24 36.288 5.254 5.182 1.00 0.00 H new ATOM 0 HA2 GLY A 24 35.674 6.768 6.950 1.00 0.00 H new ATOM 0 HA3 GLY A 24 34.095 6.010 7.001 1.00 0.00 H new ATOM 244 N SER A 25 35.904 3.587 7.588 1.00 0.00 N ATOM 245 CA SER A 25 36.410 2.669 8.585 1.00 0.00 C ATOM 246 C SER A 25 37.896 2.823 8.387 1.00 0.00 C ATOM 247 O SER A 25 38.526 2.095 7.615 1.00 0.00 O ATOM 248 CB SER A 25 35.965 1.212 8.333 1.00 0.00 C ATOM 249 OG SER A 25 36.432 0.352 9.363 1.00 0.00 O ATOM 0 H SER A 25 35.771 3.179 6.663 1.00 0.00 H new ATOM 0 HA SER A 25 36.053 2.881 9.593 1.00 0.00 H new ATOM 0 HB2 SER A 25 34.877 1.164 8.280 1.00 0.00 H new ATOM 0 HB3 SER A 25 36.347 0.873 7.370 1.00 0.00 H new ATOM 0 HG SER A 25 36.137 -0.565 9.183 1.00 0.00 H new ATOM 252 N SER A 26 38.469 3.824 9.090 1.00 0.00 N ATOM 253 CA SER A 26 39.859 4.138 8.952 1.00 0.00 C ATOM 254 C SER A 26 40.761 3.508 9.977 1.00 0.00 C ATOM 255 O SER A 26 41.430 2.518 9.685 1.00 0.00 O ATOM 256 CB SER A 26 40.025 5.674 9.017 1.00 0.00 C ATOM 257 OG SER A 26 39.323 6.297 7.950 1.00 0.00 O ATOM 0 H SER A 26 37.967 4.414 9.753 1.00 0.00 H new ATOM 0 HA SER A 26 40.167 3.723 7.993 1.00 0.00 H new ATOM 0 HB2 SER A 26 39.652 6.046 9.971 1.00 0.00 H new ATOM 0 HB3 SER A 26 41.082 5.934 8.965 1.00 0.00 H new ATOM 0 HG SER A 26 39.871 6.270 7.138 1.00 0.00 H new ATOM 260 N LEU A 27 40.725 4.013 11.236 1.00 0.00 N ATOM 261 CA LEU A 27 41.579 3.500 12.278 1.00 0.00 C ATOM 262 C LEU A 27 41.025 2.254 12.876 1.00 0.00 C ATOM 263 O LEU A 27 41.789 1.432 13.384 1.00 0.00 O ATOM 264 CB LEU A 27 41.855 4.511 13.407 1.00 0.00 C ATOM 265 CG LEU A 27 42.668 5.748 12.969 1.00 0.00 C ATOM 266 CD1 LEU A 27 42.804 6.746 14.126 1.00 0.00 C ATOM 267 CD2 LEU A 27 44.029 5.363 12.359 1.00 0.00 C ATOM 0 H LEU A 27 40.109 4.771 11.529 1.00 0.00 H new ATOM 0 HA LEU A 27 42.526 3.289 11.781 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.903 4.844 13.821 1.00 0.00 H new ATOM 0 HB3 LEU A 27 42.391 4.004 14.209 1.00 0.00 H new ATOM 0 HG LEU A 27 42.115 6.245 12.172 1.00 0.00 H new ATOM 0 HD11 LEU A 27 43.380 7.610 13.795 1.00 0.00 H new ATOM 0 HD12 LEU A 27 41.814 7.071 14.445 1.00 0.00 H new ATOM 0 HD13 LEU A 27 43.315 6.267 14.961 1.00 0.00 H new ATOM 0 HD21 LEU A 27 44.565 6.266 12.066 1.00 0.00 H new ATOM 0 HD22 LEU A 27 44.616 4.816 13.096 1.00 0.00 H new ATOM 0 HD23 LEU A 27 43.870 4.735 11.483 1.00 0.00 H new ATOM 269 N GLY A 28 39.690 2.067 12.772 1.00 0.00 N ATOM 270 CA GLY A 28 39.021 0.907 13.286 1.00 0.00 C ATOM 271 C GLY A 28 39.335 -0.301 12.451 1.00 0.00 C ATOM 272 O GLY A 28 39.171 -1.424 12.928 1.00 0.00 O ATOM 0 H GLY A 28 39.065 2.736 12.322 1.00 0.00 H new ATOM 0 HA2 GLY A 28 39.327 0.732 14.317 1.00 0.00 H new ATOM 0 HA3 GLY A 28 37.944 1.077 13.298 1.00 0.00 H new ATOM 274 N ALA A 29 39.776 -0.100 11.186 1.00 0.00 N ATOM 275 CA ALA A 29 40.093 -1.195 10.325 1.00 0.00 C ATOM 276 C ALA A 29 41.566 -1.437 10.227 1.00 0.00 C ATOM 277 O ALA A 29 41.999 -2.561 10.451 1.00 0.00 O ATOM 278 CB ALA A 29 39.575 -0.994 8.889 1.00 0.00 C ATOM 0 H ALA A 29 39.910 0.820 10.767 1.00 0.00 H new ATOM 0 HA ALA A 29 39.597 -2.050 10.785 1.00 0.00 H new ATOM 0 HB1 ALA A 29 39.845 -1.857 8.281 1.00 0.00 H new ATOM 0 HB2 ALA A 29 38.490 -0.887 8.905 1.00 0.00 H new ATOM 0 HB3 ALA A 29 40.022 -0.096 8.463 1.00 0.00 H new ATOM 280 N ILE A 30 42.379 -0.381 9.964 1.00 0.00 N ATOM 281 CA ILE A 30 43.808 -0.531 9.783 1.00 0.00 C ATOM 282 C ILE A 30 44.484 -1.021 11.037 1.00 0.00 C ATOM 283 O ILE A 30 45.195 -2.029 10.988 1.00 0.00 O ATOM 284 CB ILE A 30 44.439 0.780 9.295 1.00 0.00 C ATOM 285 CG1 ILE A 30 43.925 1.086 7.870 1.00 0.00 C ATOM 286 CG2 ILE A 30 45.990 0.731 9.330 1.00 0.00 C ATOM 287 CD1 ILE A 30 44.242 2.493 7.364 1.00 0.00 C ATOM 0 H ILE A 30 42.047 0.579 9.876 1.00 0.00 H new ATOM 0 HA ILE A 30 43.960 -1.290 9.016 1.00 0.00 H new ATOM 0 HB ILE A 30 44.142 1.581 9.972 1.00 0.00 H new ATOM 0 HG12 ILE A 30 44.356 0.361 7.180 1.00 0.00 H new ATOM 0 HG13 ILE A 30 42.845 0.942 7.850 1.00 0.00 H new ATOM 0 HG21 ILE A 30 46.392 1.680 8.976 1.00 0.00 H new ATOM 0 HG22 ILE A 30 46.325 0.553 10.352 1.00 0.00 H new ATOM 0 HG23 ILE A 30 46.343 -0.075 8.687 1.00 0.00 H new ATOM 0 HD11 ILE A 30 43.843 2.616 6.357 1.00 0.00 H new ATOM 0 HD12 ILE A 30 43.787 3.229 8.027 1.00 0.00 H new ATOM 0 HD13 ILE A 30 45.322 2.639 7.347 1.00 0.00 H new ATOM 289 N SER A 31 44.186 -0.383 12.186 1.00 0.00 N ATOM 290 CA SER A 31 44.791 -0.723 13.442 1.00 0.00 C ATOM 291 C SER A 31 44.339 -2.050 13.976 1.00 0.00 C ATOM 292 O SER A 31 45.136 -2.736 14.615 1.00 0.00 O ATOM 293 CB SER A 31 44.561 0.361 14.509 1.00 0.00 C ATOM 294 OG SER A 31 45.190 1.572 14.109 1.00 0.00 O ATOM 0 H SER A 31 43.514 0.382 12.245 1.00 0.00 H new ATOM 0 HA SER A 31 45.858 -0.793 13.229 1.00 0.00 H new ATOM 0 HB2 SER A 31 43.493 0.525 14.650 1.00 0.00 H new ATOM 0 HB3 SER A 31 44.962 0.032 15.468 1.00 0.00 H new ATOM 0 HG SER A 31 45.039 2.260 14.791 1.00 0.00 H new ATOM 297 N LYS A 32 43.057 -2.432 13.758 1.00 0.00 N ATOM 298 CA LYS A 32 42.578 -3.695 14.262 1.00 0.00 C ATOM 299 C LYS A 32 42.913 -4.887 13.414 1.00 0.00 C ATOM 300 O LYS A 32 43.449 -5.871 13.925 1.00 0.00 O ATOM 301 CB LYS A 32 41.054 -3.740 14.486 1.00 0.00 C ATOM 302 CG LYS A 32 40.544 -2.866 15.633 1.00 0.00 C ATOM 303 CD LYS A 32 39.032 -2.979 15.836 1.00 0.00 C ATOM 304 CE LYS A 32 38.469 -2.008 16.872 1.00 0.00 C ATOM 305 NZ LYS A 32 37.006 -2.183 16.984 1.00 0.00 N ATOM 0 H LYS A 32 42.367 -1.882 13.246 1.00 0.00 H new ATOM 0 HA LYS A 32 43.112 -3.760 15.210 1.00 0.00 H new ATOM 0 HB2 LYS A 32 40.557 -3.432 13.566 1.00 0.00 H new ATOM 0 HB3 LYS A 32 40.760 -4.772 14.677 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.052 -3.150 16.554 1.00 0.00 H new ATOM 0 HG3 LYS A 32 40.803 -1.826 15.434 1.00 0.00 H new ATOM 0 HD2 LYS A 32 38.534 -2.805 14.882 1.00 0.00 H new ATOM 0 HD3 LYS A 32 38.792 -3.998 16.140 1.00 0.00 H new ATOM 0 HE2 LYS A 32 38.940 -2.182 17.840 1.00 0.00 H new ATOM 0 HE3 LYS A 32 38.700 -0.982 16.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 36.630 -1.519 17.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 36.562 -1.995 16.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 36.794 -3.158 17.278 1.00 0.00 H new ATOM 310 N ARG A 33 42.624 -4.805 12.096 1.00 0.00 N ATOM 311 CA ARG A 33 42.842 -5.884 11.170 1.00 0.00 C ATOM 312 C ARG A 33 44.290 -6.094 10.855 1.00 0.00 C ATOM 313 O ARG A 33 44.769 -7.223 10.988 1.00 0.00 O ATOM 314 CB ARG A 33 42.055 -5.626 9.857 1.00 0.00 C ATOM 315 CG ARG A 33 42.085 -6.665 8.731 1.00 0.00 C ATOM 316 CD ARG A 33 41.191 -6.229 7.563 1.00 0.00 C ATOM 317 NE ARG A 33 41.223 -7.279 6.501 1.00 0.00 N ATOM 318 CZ ARG A 33 40.482 -7.167 5.353 1.00 0.00 C ATOM 319 NH1 ARG A 33 39.739 -6.053 5.070 1.00 0.00 N ATOM 320 NH2 ARG A 33 40.482 -8.205 4.467 1.00 0.00 N ATOM 0 H ARG A 33 42.230 -3.969 11.664 1.00 0.00 H new ATOM 0 HA ARG A 33 42.480 -6.792 11.653 1.00 0.00 H new ATOM 0 HB2 ARG A 33 41.011 -5.473 10.129 1.00 0.00 H new ATOM 0 HB3 ARG A 33 42.417 -4.686 9.441 1.00 0.00 H new ATOM 0 HG2 ARG A 33 43.109 -6.799 8.381 1.00 0.00 H new ATOM 0 HG3 ARG A 33 41.749 -7.630 9.111 1.00 0.00 H new ATOM 0 HD2 ARG A 33 40.169 -6.076 7.909 1.00 0.00 H new ATOM 0 HD3 ARG A 33 41.537 -5.277 7.160 1.00 0.00 H new ATOM 0 HE ARG A 33 41.812 -8.101 6.633 1.00 0.00 H new ATOM 0 HH11 ARG A 33 39.724 -5.270 5.724 1.00 0.00 H new ATOM 0 HH12 ARG A 33 39.200 -6.006 4.205 1.00 0.00 H new ATOM 0 HH21 ARG A 33 41.027 -9.044 4.665 1.00 0.00 H new ATOM 0 HH22 ARG A 33 39.937 -8.141 3.607 1.00 0.00 H new ATOM 327 N LEU A 34 45.025 -5.021 10.467 1.00 0.00 N ATOM 328 CA LEU A 34 46.410 -5.189 10.124 1.00 0.00 C ATOM 329 C LEU A 34 47.316 -5.077 11.297 1.00 0.00 C ATOM 330 O LEU A 34 48.063 -6.017 11.568 1.00 0.00 O ATOM 331 CB LEU A 34 46.868 -4.211 9.026 1.00 0.00 C ATOM 332 CG LEU A 34 46.173 -4.429 7.671 1.00 0.00 C ATOM 333 CD1 LEU A 34 46.534 -3.309 6.699 1.00 0.00 C ATOM 334 CD2 LEU A 34 46.493 -5.815 7.079 1.00 0.00 C ATOM 0 H LEU A 34 44.671 -4.067 10.393 1.00 0.00 H new ATOM 0 HA LEU A 34 46.480 -6.206 9.737 1.00 0.00 H new ATOM 0 HB2 LEU A 34 46.680 -3.191 9.360 1.00 0.00 H new ATOM 0 HB3 LEU A 34 47.945 -4.309 8.891 1.00 0.00 H new ATOM 0 HG LEU A 34 45.096 -4.400 7.840 1.00 0.00 H new ATOM 0 HD11 LEU A 34 46.034 -3.479 5.746 1.00 0.00 H new ATOM 0 HD12 LEU A 34 46.214 -2.352 7.111 1.00 0.00 H new ATOM 0 HD13 LEU A 34 47.613 -3.295 6.545 1.00 0.00 H new ATOM 0 HD21 LEU A 34 45.983 -5.929 6.122 1.00 0.00 H new ATOM 0 HD22 LEU A 34 47.569 -5.907 6.930 1.00 0.00 H new ATOM 0 HD23 LEU A 34 46.154 -6.591 7.765 1.00 0.00 H new ATOM 336 N ALA A 35 47.236 -3.936 12.025 1.00 0.00 N ATOM 337 CA ALA A 35 48.016 -3.626 13.200 1.00 0.00 C ATOM 338 C ALA A 35 49.490 -3.445 12.953 1.00 0.00 C ATOM 339 O ALA A 35 49.999 -2.334 13.102 1.00 0.00 O ATOM 340 CB ALA A 35 47.811 -4.607 14.382 1.00 0.00 C ATOM 0 H ALA A 35 46.589 -3.186 11.779 1.00 0.00 H new ATOM 0 HA ALA A 35 47.608 -2.657 13.486 1.00 0.00 H new ATOM 0 HB1 ALA A 35 48.434 -4.300 15.222 1.00 0.00 H new ATOM 0 HB2 ALA A 35 46.764 -4.598 14.685 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.091 -5.614 14.072 1.00 0.00 H new ATOM 342 N VAL A 36 50.198 -4.539 12.570 1.00 0.00 N ATOM 343 CA VAL A 36 51.620 -4.555 12.329 1.00 0.00 C ATOM 344 C VAL A 36 52.064 -3.790 11.091 1.00 0.00 C ATOM 345 O VAL A 36 52.893 -2.902 11.307 1.00 0.00 O ATOM 346 CB VAL A 36 52.192 -5.982 12.389 1.00 0.00 C ATOM 347 CG1 VAL A 36 53.675 -6.051 11.961 1.00 0.00 C ATOM 348 CG2 VAL A 36 51.975 -6.531 13.813 1.00 0.00 C ATOM 0 H VAL A 36 49.760 -5.448 12.423 1.00 0.00 H new ATOM 0 HA VAL A 36 52.058 -3.993 13.154 1.00 0.00 H new ATOM 0 HB VAL A 36 51.662 -6.606 11.669 1.00 0.00 H new ATOM 0 HG11 VAL A 36 54.024 -7.082 12.023 1.00 0.00 H new ATOM 0 HG12 VAL A 36 53.775 -5.696 10.935 1.00 0.00 H new ATOM 0 HG13 VAL A 36 54.274 -5.424 12.622 1.00 0.00 H new ATOM 0 HG21 VAL A 36 52.374 -7.543 13.877 1.00 0.00 H new ATOM 0 HG22 VAL A 36 52.489 -5.892 14.531 1.00 0.00 H new ATOM 0 HG23 VAL A 36 50.909 -6.546 14.038 1.00 0.00 H new ATOM 350 N PRO A 37 51.595 -3.962 9.841 1.00 0.00 N ATOM 351 CA PRO A 37 52.099 -3.208 8.702 1.00 0.00 C ATOM 352 C PRO A 37 51.500 -1.827 8.551 1.00 0.00 C ATOM 353 O PRO A 37 51.172 -1.427 7.432 1.00 0.00 O ATOM 354 CB PRO A 37 51.836 -4.147 7.516 1.00 0.00 C ATOM 355 CG PRO A 37 50.515 -4.826 7.902 1.00 0.00 C ATOM 356 CD PRO A 37 50.680 -5.025 9.415 1.00 0.00 C ATOM 0 HA PRO A 37 53.155 -2.958 8.806 1.00 0.00 H new ATOM 0 HB2 PRO A 37 51.749 -3.598 6.578 1.00 0.00 H new ATOM 0 HB3 PRO A 37 52.640 -4.871 7.388 1.00 0.00 H new ATOM 0 HG2 PRO A 37 49.653 -4.202 7.665 1.00 0.00 H new ATOM 0 HG3 PRO A 37 50.377 -5.773 7.380 1.00 0.00 H new ATOM 0 HD2 PRO A 37 49.722 -4.950 9.929 1.00 0.00 H new ATOM 0 HD3 PRO A 37 51.087 -6.010 9.641 1.00 0.00 H new ATOM 357 N ARG A 38 51.417 -1.061 9.663 1.00 0.00 N ATOM 358 CA ARG A 38 50.760 0.216 9.674 1.00 0.00 C ATOM 359 C ARG A 38 51.557 1.237 8.904 1.00 0.00 C ATOM 360 O ARG A 38 50.961 2.060 8.215 1.00 0.00 O ATOM 361 CB ARG A 38 50.477 0.720 11.110 1.00 0.00 C ATOM 362 CG ARG A 38 49.663 2.018 11.181 1.00 0.00 C ATOM 363 CD ARG A 38 49.179 2.390 12.578 1.00 0.00 C ATOM 364 NE ARG A 38 48.456 3.692 12.449 1.00 0.00 N ATOM 365 CZ ARG A 38 47.814 4.276 13.509 1.00 0.00 C ATOM 366 NH1 ARG A 38 47.696 3.647 14.717 1.00 0.00 N ATOM 367 NH2 ARG A 38 47.266 5.516 13.344 1.00 0.00 N ATOM 0 H ARG A 38 51.811 -1.332 10.564 1.00 0.00 H new ATOM 0 HA ARG A 38 49.796 0.079 9.183 1.00 0.00 H new ATOM 0 HB2 ARG A 38 49.944 -0.058 11.656 1.00 0.00 H new ATOM 0 HB3 ARG A 38 51.427 0.874 11.621 1.00 0.00 H new ATOM 0 HG2 ARG A 38 50.272 2.834 10.793 1.00 0.00 H new ATOM 0 HG3 ARG A 38 48.798 1.925 10.524 1.00 0.00 H new ATOM 0 HD2 ARG A 38 48.520 1.619 12.977 1.00 0.00 H new ATOM 0 HD3 ARG A 38 50.019 2.480 13.267 1.00 0.00 H new ATOM 0 HE ARG A 38 48.440 4.160 11.543 1.00 0.00 H new ATOM 0 HH11 ARG A 38 48.092 2.716 14.848 1.00 0.00 H new ATOM 0 HH12 ARG A 38 47.212 4.108 15.487 1.00 0.00 H new ATOM 0 HH21 ARG A 38 47.339 5.990 12.444 1.00 0.00 H new ATOM 0 HH22 ARG A 38 46.784 5.968 14.121 1.00 0.00 H new ATOM 374 N SER A 39 52.910 1.168 8.947 1.00 0.00 N ATOM 375 CA SER A 39 53.775 2.106 8.264 1.00 0.00 C ATOM 376 C SER A 39 53.648 2.032 6.764 1.00 0.00 C ATOM 377 O SER A 39 53.545 3.072 6.108 1.00 0.00 O ATOM 378 CB SER A 39 55.261 1.892 8.610 1.00 0.00 C ATOM 379 OG SER A 39 55.490 2.176 9.982 1.00 0.00 O ATOM 0 H SER A 39 53.415 0.449 9.465 1.00 0.00 H new ATOM 0 HA SER A 39 53.444 3.084 8.613 1.00 0.00 H new ATOM 0 HB2 SER A 39 55.549 0.864 8.391 1.00 0.00 H new ATOM 0 HB3 SER A 39 55.883 2.536 7.989 1.00 0.00 H new ATOM 0 HG SER A 39 56.437 2.035 10.192 1.00 0.00 H new ATOM 382 N SER A 40 53.595 0.799 6.202 1.00 0.00 N ATOM 383 CA SER A 40 53.471 0.594 4.780 1.00 0.00 C ATOM 384 C SER A 40 52.125 1.061 4.315 1.00 0.00 C ATOM 385 O SER A 40 52.016 1.707 3.270 1.00 0.00 O ATOM 386 CB SER A 40 53.704 -0.877 4.358 1.00 0.00 C ATOM 387 OG SER A 40 52.732 -1.753 4.912 1.00 0.00 O ATOM 0 H SER A 40 53.639 -0.066 6.741 1.00 0.00 H new ATOM 0 HA SER A 40 54.255 1.182 4.302 1.00 0.00 H new ATOM 0 HB2 SER A 40 53.679 -0.950 3.271 1.00 0.00 H new ATOM 0 HB3 SER A 40 54.698 -1.192 4.676 1.00 0.00 H new ATOM 0 HG SER A 40 52.370 -1.362 5.734 1.00 0.00 H new ATOM 390 N VAL A 41 51.082 0.791 5.137 1.00 0.00 N ATOM 391 CA VAL A 41 49.734 1.177 4.831 1.00 0.00 C ATOM 392 C VAL A 41 49.623 2.678 4.878 1.00 0.00 C ATOM 393 O VAL A 41 48.948 3.229 4.018 1.00 0.00 O ATOM 394 CB VAL A 41 48.711 0.440 5.676 1.00 0.00 C ATOM 395 CG1 VAL A 41 47.277 0.974 5.485 1.00 0.00 C ATOM 396 CG2 VAL A 41 48.805 -1.031 5.239 1.00 0.00 C ATOM 0 H VAL A 41 51.180 0.298 6.025 1.00 0.00 H new ATOM 0 HA VAL A 41 49.491 0.869 3.814 1.00 0.00 H new ATOM 0 HB VAL A 41 48.925 0.577 6.736 1.00 0.00 H new ATOM 0 HG11 VAL A 41 46.591 0.408 6.115 1.00 0.00 H new ATOM 0 HG12 VAL A 41 47.241 2.027 5.764 1.00 0.00 H new ATOM 0 HG13 VAL A 41 46.984 0.865 4.441 1.00 0.00 H new ATOM 0 HG21 VAL A 41 48.092 -1.626 5.809 1.00 0.00 H new ATOM 0 HG22 VAL A 41 48.576 -1.110 4.176 1.00 0.00 H new ATOM 0 HG23 VAL A 41 49.814 -1.401 5.421 1.00 0.00 H new ATOM 398 N GLN A 42 50.333 3.377 5.805 1.00 0.00 N ATOM 399 CA GLN A 42 50.286 4.822 5.896 1.00 0.00 C ATOM 400 C GLN A 42 50.834 5.455 4.652 1.00 0.00 C ATOM 401 O GLN A 42 50.295 6.466 4.199 1.00 0.00 O ATOM 402 CB GLN A 42 51.055 5.429 7.083 1.00 0.00 C ATOM 403 CG GLN A 42 50.380 5.222 8.443 1.00 0.00 C ATOM 404 CD GLN A 42 51.259 5.753 9.578 1.00 0.00 C ATOM 405 OE1 GLN A 42 52.416 6.153 9.438 1.00 0.00 O ATOM 406 NE2 GLN A 42 50.657 5.763 10.794 1.00 0.00 N ATOM 0 H GLN A 42 50.943 2.938 6.495 1.00 0.00 H new ATOM 0 HA GLN A 42 49.227 5.036 6.039 1.00 0.00 H new ATOM 0 HB2 GLN A 42 52.053 4.992 7.116 1.00 0.00 H new ATOM 0 HB3 GLN A 42 51.180 6.498 6.911 1.00 0.00 H new ATOM 0 HG2 GLN A 42 49.416 5.731 8.456 1.00 0.00 H new ATOM 0 HG3 GLN A 42 50.182 4.161 8.597 1.00 0.00 H new ATOM 0 HE21 GLN A 42 49.698 5.428 10.891 1.00 0.00 H new ATOM 0 HE22 GLN A 42 51.163 6.105 11.611 1.00 0.00 H new ATOM 410 N THR A 43 51.889 4.844 4.058 1.00 0.00 N ATOM 411 CA THR A 43 52.512 5.332 2.852 1.00 0.00 C ATOM 412 C THR A 43 51.521 5.236 1.702 1.00 0.00 C ATOM 413 O THR A 43 51.409 6.171 0.909 1.00 0.00 O ATOM 414 CB THR A 43 53.780 4.557 2.551 1.00 0.00 C ATOM 415 OG1 THR A 43 54.685 4.717 3.637 1.00 0.00 O ATOM 416 CG2 THR A 43 54.460 5.088 1.274 1.00 0.00 C ATOM 0 H THR A 43 52.318 3.994 4.423 1.00 0.00 H new ATOM 0 HA THR A 43 52.795 6.376 2.988 1.00 0.00 H new ATOM 0 HB THR A 43 53.519 3.509 2.407 1.00 0.00 H new ATOM 0 HG1 THR A 43 54.331 4.259 4.428 1.00 0.00 H new ATOM 0 HG21 THR A 43 55.367 4.516 1.080 1.00 0.00 H new ATOM 0 HG22 THR A 43 53.779 4.986 0.429 1.00 0.00 H new ATOM 0 HG23 THR A 43 54.716 6.139 1.408 1.00 0.00 H new ATOM 419 N ILE A 44 50.750 4.122 1.635 1.00 0.00 N ATOM 420 CA ILE A 44 49.758 3.865 0.608 1.00 0.00 C ATOM 421 C ILE A 44 48.584 4.822 0.764 1.00 0.00 C ATOM 422 O ILE A 44 48.100 5.370 -0.227 1.00 0.00 O ATOM 423 CB ILE A 44 49.294 2.409 0.678 1.00 0.00 C ATOM 424 CG1 ILE A 44 50.469 1.483 0.301 1.00 0.00 C ATOM 425 CG2 ILE A 44 48.087 2.145 -0.248 1.00 0.00 C ATOM 426 CD1 ILE A 44 50.226 0.004 0.601 1.00 0.00 C ATOM 0 H ILE A 44 50.817 3.369 2.320 1.00 0.00 H new ATOM 0 HA ILE A 44 50.205 4.032 -0.372 1.00 0.00 H new ATOM 0 HB ILE A 44 48.969 2.202 1.698 1.00 0.00 H new ATOM 0 HG12 ILE A 44 50.679 1.596 -0.763 1.00 0.00 H new ATOM 0 HG13 ILE A 44 51.360 1.809 0.838 1.00 0.00 H new ATOM 0 HG21 ILE A 44 47.789 1.100 -0.168 1.00 0.00 H new ATOM 0 HG22 ILE A 44 47.255 2.783 0.048 1.00 0.00 H new ATOM 0 HG23 ILE A 44 48.364 2.366 -1.279 1.00 0.00 H new ATOM 0 HD11 ILE A 44 51.101 -0.576 0.306 1.00 0.00 H new ATOM 0 HD12 ILE A 44 50.048 -0.126 1.668 1.00 0.00 H new ATOM 0 HD13 ILE A 44 49.356 -0.342 0.043 1.00 0.00 H new ATOM 428 N VAL A 45 48.150 5.082 2.023 1.00 0.00 N ATOM 429 CA VAL A 45 47.047 5.949 2.375 1.00 0.00 C ATOM 430 C VAL A 45 47.327 7.351 1.922 1.00 0.00 C ATOM 431 O VAL A 45 46.419 7.990 1.395 1.00 0.00 O ATOM 432 CB VAL A 45 46.729 5.882 3.867 1.00 0.00 C ATOM 433 CG1 VAL A 45 45.734 6.961 4.306 1.00 0.00 C ATOM 434 CG2 VAL A 45 46.094 4.506 4.145 1.00 0.00 C ATOM 0 H VAL A 45 48.593 4.664 2.841 1.00 0.00 H new ATOM 0 HA VAL A 45 46.155 5.598 1.856 1.00 0.00 H new ATOM 0 HB VAL A 45 47.655 6.039 4.420 1.00 0.00 H new ATOM 0 HG11 VAL A 45 45.544 6.867 5.375 1.00 0.00 H new ATOM 0 HG12 VAL A 45 46.150 7.946 4.097 1.00 0.00 H new ATOM 0 HG13 VAL A 45 44.799 6.838 3.759 1.00 0.00 H new ATOM 0 HG21 VAL A 45 45.853 4.424 5.205 1.00 0.00 H new ATOM 0 HG22 VAL A 45 45.182 4.400 3.557 1.00 0.00 H new ATOM 0 HG23 VAL A 45 46.796 3.719 3.870 1.00 0.00 H new ATOM 436 N ARG A 46 48.587 7.832 2.054 1.00 0.00 N ATOM 437 CA ARG A 46 48.965 9.162 1.638 1.00 0.00 C ATOM 438 C ARG A 46 48.777 9.341 0.151 1.00 0.00 C ATOM 439 O ARG A 46 48.287 10.386 -0.284 1.00 0.00 O ATOM 440 CB ARG A 46 50.410 9.503 2.064 1.00 0.00 C ATOM 441 CG ARG A 46 50.510 9.813 3.567 1.00 0.00 C ATOM 442 CD ARG A 46 51.849 10.397 4.042 1.00 0.00 C ATOM 443 NE ARG A 46 52.879 9.309 4.061 1.00 0.00 N ATOM 444 CZ ARG A 46 53.091 8.534 5.176 1.00 0.00 C ATOM 445 NH1 ARG A 46 52.414 8.746 6.346 1.00 0.00 N ATOM 446 NH2 ARG A 46 54.005 7.522 5.126 1.00 0.00 N ATOM 0 H ARG A 46 49.354 7.292 2.454 1.00 0.00 H new ATOM 0 HA ARG A 46 48.303 9.863 2.146 1.00 0.00 H new ATOM 0 HB2 ARG A 46 51.066 8.667 1.822 1.00 0.00 H new ATOM 0 HB3 ARG A 46 50.763 10.361 1.493 1.00 0.00 H new ATOM 0 HG2 ARG A 46 49.717 10.514 3.828 1.00 0.00 H new ATOM 0 HG3 ARG A 46 50.319 8.894 4.122 1.00 0.00 H new ATOM 0 HD2 ARG A 46 52.165 11.202 3.378 1.00 0.00 H new ATOM 0 HD3 ARG A 46 51.739 10.828 5.037 1.00 0.00 H new ATOM 0 HE ARG A 46 53.437 9.139 3.225 1.00 0.00 H new ATOM 0 HH11 ARG A 46 51.728 9.498 6.409 1.00 0.00 H new ATOM 0 HH12 ARG A 46 52.596 8.152 7.155 1.00 0.00 H new ATOM 0 HH21 ARG A 46 54.524 7.346 4.266 1.00 0.00 H new ATOM 0 HH22 ARG A 46 54.169 6.942 5.949 1.00 0.00 H new ATOM 453 N LYS A 47 49.099 8.292 -0.646 1.00 0.00 N ATOM 454 CA LYS A 47 48.953 8.297 -2.086 1.00 0.00 C ATOM 455 C LYS A 47 47.487 8.307 -2.428 1.00 0.00 C ATOM 456 O LYS A 47 47.048 9.056 -3.301 1.00 0.00 O ATOM 457 CB LYS A 47 49.574 7.041 -2.720 1.00 0.00 C ATOM 458 CG LYS A 47 51.098 7.016 -2.636 1.00 0.00 C ATOM 459 CD LYS A 47 51.720 5.746 -3.207 1.00 0.00 C ATOM 460 CE LYS A 47 53.242 5.717 -3.084 1.00 0.00 C ATOM 461 NZ LYS A 47 53.755 4.421 -3.567 1.00 0.00 N ATOM 0 H LYS A 47 49.471 7.415 -0.281 1.00 0.00 H new ATOM 0 HA LYS A 47 49.462 9.180 -2.472 1.00 0.00 H new ATOM 0 HB2 LYS A 47 49.175 6.156 -2.224 1.00 0.00 H new ATOM 0 HB3 LYS A 47 49.273 6.983 -3.766 1.00 0.00 H new ATOM 0 HG2 LYS A 47 51.497 7.878 -3.170 1.00 0.00 H new ATOM 0 HG3 LYS A 47 51.398 7.120 -1.593 1.00 0.00 H new ATOM 0 HD2 LYS A 47 51.303 4.881 -2.691 1.00 0.00 H new ATOM 0 HD3 LYS A 47 51.444 5.654 -4.258 1.00 0.00 H new ATOM 0 HE2 LYS A 47 53.679 6.531 -3.663 1.00 0.00 H new ATOM 0 HE3 LYS A 47 53.536 5.871 -2.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 54.791 4.404 -3.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 53.348 3.652 -2.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 53.487 4.291 -4.564 1.00 0.00 H new ATOM 466 N TYR A 48 46.690 7.493 -1.698 1.00 0.00 N ATOM 467 CA TYR A 48 45.271 7.396 -1.885 1.00 0.00 C ATOM 468 C TYR A 48 44.503 8.603 -1.446 1.00 0.00 C ATOM 469 O TYR A 48 43.391 8.802 -1.931 1.00 0.00 O ATOM 470 CB TYR A 48 44.650 6.097 -1.380 1.00 0.00 C ATOM 471 CG TYR A 48 44.844 5.085 -2.469 1.00 0.00 C ATOM 472 CD1 TYR A 48 45.879 4.146 -2.435 1.00 0.00 C ATOM 473 CD2 TYR A 48 43.951 5.061 -3.549 1.00 0.00 C ATOM 474 CE1 TYR A 48 46.025 3.206 -3.461 1.00 0.00 C ATOM 475 CE2 TYR A 48 44.089 4.129 -4.578 1.00 0.00 C ATOM 476 CZ TYR A 48 45.130 3.201 -4.537 1.00 0.00 C ATOM 477 OH TYR A 48 45.262 2.260 -5.582 1.00 0.00 O ATOM 0 H TYR A 48 47.045 6.887 -0.958 1.00 0.00 H new ATOM 0 HA TYR A 48 45.172 7.363 -2.970 1.00 0.00 H new ATOM 0 HB2 TYR A 48 45.129 5.771 -0.457 1.00 0.00 H new ATOM 0 HB3 TYR A 48 43.591 6.232 -1.160 1.00 0.00 H new ATOM 0 HD1 TYR A 48 46.573 4.146 -1.608 1.00 0.00 H new ATOM 0 HD2 TYR A 48 43.142 5.776 -3.585 1.00 0.00 H new ATOM 0 HE1 TYR A 48 46.828 2.485 -3.423 1.00 0.00 H new ATOM 0 HE2 TYR A 48 43.392 4.126 -5.403 1.00 0.00 H new ATOM 0 HH TYR A 48 44.553 2.404 -6.243 1.00 0.00 H new ATOM 480 N LYS A 49 45.061 9.428 -0.521 1.00 0.00 N ATOM 481 CA LYS A 49 44.429 10.657 -0.081 1.00 0.00 C ATOM 482 C LYS A 49 44.411 11.585 -1.269 1.00 0.00 C ATOM 483 O LYS A 49 43.412 12.271 -1.498 1.00 0.00 O ATOM 484 CB LYS A 49 45.156 11.397 1.061 1.00 0.00 C ATOM 485 CG LYS A 49 45.058 10.722 2.428 1.00 0.00 C ATOM 486 CD LYS A 49 45.809 11.472 3.526 1.00 0.00 C ATOM 487 CE LYS A 49 45.762 10.769 4.883 1.00 0.00 C ATOM 488 NZ LYS A 49 46.573 11.504 5.872 1.00 0.00 N ATOM 0 H LYS A 49 45.958 9.243 -0.073 1.00 0.00 H new ATOM 0 HA LYS A 49 43.446 10.385 0.305 1.00 0.00 H new ATOM 0 HB2 LYS A 49 46.209 11.499 0.797 1.00 0.00 H new ATOM 0 HB3 LYS A 49 44.748 12.405 1.139 1.00 0.00 H new ATOM 0 HG2 LYS A 49 44.008 10.636 2.709 1.00 0.00 H new ATOM 0 HG3 LYS A 49 45.452 9.709 2.354 1.00 0.00 H new ATOM 0 HD2 LYS A 49 46.849 11.596 3.225 1.00 0.00 H new ATOM 0 HD3 LYS A 49 45.386 12.471 3.628 1.00 0.00 H new ATOM 0 HE2 LYS A 49 44.730 10.700 5.228 1.00 0.00 H new ATOM 0 HE3 LYS A 49 46.134 9.749 4.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 46.531 11.014 6.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 47.560 11.548 5.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 46.200 12.469 5.978 1.00 0.00 H new ATOM 493 N HIS A 50 45.511 11.579 -2.073 1.00 0.00 N ATOM 494 CA HIS A 50 45.647 12.367 -3.276 1.00 0.00 C ATOM 495 C HIS A 50 44.633 11.881 -4.281 1.00 0.00 C ATOM 496 O HIS A 50 43.952 12.697 -4.905 1.00 0.00 O ATOM 497 CB HIS A 50 47.069 12.240 -3.887 1.00 0.00 C ATOM 498 CG HIS A 50 47.286 12.881 -5.234 1.00 0.00 C ATOM 499 ND1 HIS A 50 47.295 14.235 -5.490 1.00 0.00 N ATOM 500 CD2 HIS A 50 47.503 12.276 -6.436 1.00 0.00 C ATOM 501 CE1 HIS A 50 47.517 14.379 -6.822 1.00 0.00 C ATOM 502 NE2 HIS A 50 47.648 13.217 -7.437 1.00 0.00 N ATOM 0 H HIS A 50 46.331 11.005 -1.876 1.00 0.00 H new ATOM 0 HA HIS A 50 45.482 13.415 -3.025 1.00 0.00 H new ATOM 0 HB2 HIS A 50 47.781 12.674 -3.185 1.00 0.00 H new ATOM 0 HB3 HIS A 50 47.310 11.180 -3.972 1.00 0.00 H new ATOM 0 HD2 HIS A 50 47.555 11.208 -6.585 1.00 0.00 H new ATOM 0 HE1 HIS A 50 47.579 15.334 -7.322 1.00 0.00 H new ATOM 0 HE2 HIS A 50 47.818 13.052 -8.429 1.00 0.00 H new ATOM 504 N HIS A 51 44.475 10.537 -4.402 1.00 0.00 N ATOM 505 CA HIS A 51 43.532 9.948 -5.325 1.00 0.00 C ATOM 506 C HIS A 51 42.104 10.154 -4.911 1.00 0.00 C ATOM 507 O HIS A 51 41.220 10.158 -5.767 1.00 0.00 O ATOM 508 CB HIS A 51 43.737 8.441 -5.574 1.00 0.00 C ATOM 509 CG HIS A 51 44.919 8.134 -6.445 1.00 0.00 C ATOM 510 ND1 HIS A 51 44.989 8.467 -7.781 1.00 0.00 N ATOM 511 CD2 HIS A 51 46.096 7.517 -6.153 1.00 0.00 C ATOM 512 CE1 HIS A 51 46.196 8.038 -8.228 1.00 0.00 C ATOM 513 NE2 HIS A 51 46.903 7.456 -7.276 1.00 0.00 N ATOM 0 H HIS A 51 45.004 9.856 -3.857 1.00 0.00 H new ATOM 0 HA HIS A 51 43.736 10.482 -6.253 1.00 0.00 H new ATOM 0 HB2 HIS A 51 43.861 7.936 -4.616 1.00 0.00 H new ATOM 0 HB3 HIS A 51 42.839 8.032 -6.036 1.00 0.00 H new ATOM 0 HD2 HIS A 51 46.363 7.129 -5.181 1.00 0.00 H new ATOM 0 HE1 HIS A 51 46.539 8.158 -9.245 1.00 0.00 H new ATOM 0 HE2 HIS A 51 47.836 7.051 -7.352 1.00 0.00 H new ATOM 515 N GLY A 52 41.844 10.351 -3.595 1.00 0.00 N ATOM 516 CA GLY A 52 40.519 10.579 -3.079 1.00 0.00 C ATOM 517 C GLY A 52 40.025 11.933 -3.495 1.00 0.00 C ATOM 518 O GLY A 52 38.821 12.114 -3.691 1.00 0.00 O ATOM 0 H GLY A 52 42.569 10.352 -2.877 1.00 0.00 H new ATOM 0 HA2 GLY A 52 39.841 9.808 -3.446 1.00 0.00 H new ATOM 0 HA3 GLY A 52 40.527 10.505 -1.992 1.00 0.00 H new ATOM 520 N THR A 53 40.954 12.911 -3.623 1.00 0.00 N ATOM 521 CA THR A 53 40.626 14.252 -4.022 1.00 0.00 C ATOM 522 C THR A 53 40.425 14.283 -5.523 1.00 0.00 C ATOM 523 O THR A 53 39.388 14.767 -5.982 1.00 0.00 O ATOM 524 CB THR A 53 41.725 15.217 -3.619 1.00 0.00 C ATOM 525 OG1 THR A 53 41.913 15.155 -2.210 1.00 0.00 O ATOM 526 CG2 THR A 53 41.347 16.664 -3.999 1.00 0.00 C ATOM 0 H THR A 53 41.948 12.766 -3.446 1.00 0.00 H new ATOM 0 HA THR A 53 39.709 14.561 -3.521 1.00 0.00 H new ATOM 0 HB THR A 53 42.639 14.935 -4.141 1.00 0.00 H new ATOM 0 HG1 THR A 53 42.381 14.326 -1.979 1.00 0.00 H new ATOM 0 HG21 THR A 53 42.149 17.340 -3.701 1.00 0.00 H new ATOM 0 HG22 THR A 53 41.198 16.730 -5.077 1.00 0.00 H new ATOM 0 HG23 THR A 53 40.426 16.946 -3.488 1.00 0.00 H new ATOM 529 N THR A 54 41.382 13.726 -6.311 1.00 0.00 N ATOM 530 CA THR A 54 41.270 13.733 -7.750 1.00 0.00 C ATOM 531 C THR A 54 41.760 12.394 -8.227 1.00 0.00 C ATOM 532 O THR A 54 42.960 12.111 -8.192 1.00 0.00 O ATOM 533 CB THR A 54 42.110 14.825 -8.401 1.00 0.00 C ATOM 534 OG1 THR A 54 41.740 16.097 -7.886 1.00 0.00 O ATOM 535 CG2 THR A 54 41.895 14.831 -9.929 1.00 0.00 C ATOM 0 H THR A 54 42.225 13.275 -5.954 1.00 0.00 H new ATOM 0 HA THR A 54 40.233 13.927 -8.024 1.00 0.00 H new ATOM 0 HB THR A 54 43.158 14.624 -8.180 1.00 0.00 H new ATOM 0 HG1 THR A 54 42.286 16.792 -8.309 1.00 0.00 H new ATOM 0 HG21 THR A 54 42.502 15.617 -10.379 1.00 0.00 H new ATOM 0 HG22 THR A 54 42.188 13.865 -10.341 1.00 0.00 H new ATOM 0 HG23 THR A 54 40.843 15.015 -10.148 1.00 0.00 H new