USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 454 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 10 MET CE :methyl 160:sc= -0.0894 (180deg=-0.379) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 142:sc= 0.0521 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 175:sc= 0.338 USER MOD Single : A 24 ASN : amide:sc= -2.48! C(o=-2.5!,f=-2.1!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= -1.03 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0213 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= -0.284 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.247 X(o=-0.25,f=-0.11) USER MOD Single : A 58 GLN : amide:sc= -0.166 K(o=-0.17,f=-2!) USER MOD Single : A 59 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.041) USER MOD Single : A 64 SER OG : rot 180:sc=-0.00336 USER MOD Single : A 65 ASN : amide:sc= -0.17 X(o=-0.17,f=-0.035) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 -5.737 -7.786 3.033 1.00 0.00 N ATOM 67 CA ARG A 8 -6.873 -6.895 2.829 1.00 0.00 C ATOM 68 C ARG A 8 -6.647 -5.993 1.620 1.00 0.00 C ATOM 69 O ARG A 8 -5.529 -5.540 1.372 1.00 0.00 O ATOM 70 CB ARG A 8 -7.110 -6.043 4.078 1.00 0.00 C ATOM 71 CG ARG A 8 -6.106 -4.915 4.244 1.00 0.00 C ATOM 72 CD ARG A 8 -6.607 -3.863 5.222 1.00 0.00 C ATOM 73 NE ARG A 8 -5.509 -3.154 5.873 1.00 0.00 N ATOM 74 CZ ARG A 8 -5.666 -2.377 6.939 1.00 0.00 C ATOM 75 NH1 ARG A 8 -6.870 -2.210 7.471 1.00 0.00 N ATOM 76 NH2 ARG A 8 -4.618 -1.765 7.476 1.00 0.00 N ATOM 0 HA ARG A 8 -7.755 -7.508 2.642 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.114 -5.621 4.035 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.072 -6.685 4.958 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.158 -5.320 4.597 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.914 -4.452 3.276 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.238 -3.148 4.694 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.230 -4.339 5.979 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.570 -3.261 5.488 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.678 -2.679 7.061 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.988 -1.613 8.290 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.691 -1.891 7.070 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.740 -1.169 8.294 1.00 0.00 H new ATOM 90 N ARG A 9 -7.714 -5.737 0.871 1.00 0.00 N ATOM 91 CA ARG A 9 -7.631 -4.890 -0.313 1.00 0.00 C ATOM 92 C ARG A 9 -7.851 -3.424 0.050 1.00 0.00 C ATOM 93 O ARG A 9 -8.972 -3.009 0.344 1.00 0.00 O ATOM 94 CB ARG A 9 -8.664 -5.329 -1.353 1.00 0.00 C ATOM 95 CG ARG A 9 -8.284 -6.604 -2.088 1.00 0.00 C ATOM 96 CD ARG A 9 -9.502 -7.282 -2.695 1.00 0.00 C ATOM 97 NE ARG A 9 -9.133 -8.255 -3.719 1.00 0.00 N ATOM 98 CZ ARG A 9 -8.898 -7.935 -4.987 1.00 0.00 C ATOM 99 NH1 ARG A 9 -8.992 -6.674 -5.384 1.00 0.00 N ATOM 100 NH2 ARG A 9 -8.567 -8.878 -5.860 1.00 0.00 N ATOM 0 H ARG A 9 -8.646 -6.104 1.063 1.00 0.00 H new ATOM 0 HA ARG A 9 -6.632 -4.996 -0.735 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.624 -5.477 -0.859 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -8.799 -4.528 -2.079 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.566 -6.371 -2.875 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.791 -7.289 -1.399 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -10.069 -7.781 -1.909 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.157 -6.528 -3.131 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.051 -9.234 -3.446 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.245 -5.946 -4.716 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.811 -6.431 -6.358 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.493 -9.849 -5.558 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.387 -8.631 -6.833 1.00 0.00 H new ATOM 114 N MET A 10 -6.774 -2.647 0.028 1.00 0.00 N ATOM 115 CA MET A 10 -6.850 -1.227 0.354 1.00 0.00 C ATOM 116 C MET A 10 -7.012 -0.387 -0.909 1.00 0.00 C ATOM 117 O MET A 10 -6.580 -0.785 -1.991 1.00 0.00 O ATOM 118 CB MET A 10 -5.596 -0.789 1.115 1.00 0.00 C ATOM 119 CG MET A 10 -5.191 -1.749 2.222 1.00 0.00 C ATOM 120 SD MET A 10 -4.235 -0.945 3.522 1.00 0.00 S ATOM 121 CE MET A 10 -5.504 0.039 4.316 1.00 0.00 C ATOM 0 H MET A 10 -5.839 -2.976 -0.212 1.00 0.00 H new ATOM 0 HA MET A 10 -7.724 -1.071 0.987 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.770 -0.690 0.411 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.768 0.197 1.546 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.086 -2.194 2.657 1.00 0.00 H new ATOM 0 HG3 MET A 10 -4.605 -2.563 1.796 1.00 0.00 H new ATOM 0 HE1 MET A 10 -5.180 0.308 5.321 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.678 0.945 3.736 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.427 -0.537 4.375 1.00 0.00 H new ATOM 131 N VAL A 11 -7.637 0.777 -0.764 1.00 0.00 N ATOM 132 CA VAL A 11 -7.855 1.674 -1.893 1.00 0.00 C ATOM 133 C VAL A 11 -7.039 2.953 -1.744 1.00 0.00 C ATOM 134 O VAL A 11 -7.226 3.714 -0.795 1.00 0.00 O ATOM 135 CB VAL A 11 -9.344 2.041 -2.038 1.00 0.00 C ATOM 136 CG1 VAL A 11 -9.838 2.767 -0.797 1.00 0.00 C ATOM 137 CG2 VAL A 11 -9.564 2.885 -3.284 1.00 0.00 C ATOM 0 H VAL A 11 -8.001 1.121 0.124 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.531 1.142 -2.788 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.920 1.121 -2.144 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -10.892 3.018 -0.918 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.716 2.123 0.074 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.261 3.681 -0.656 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.621 3.136 -3.372 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.979 3.802 -3.211 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.250 2.323 -4.164 1.00 0.00 H new ATOM 147 N ALA A 12 -6.134 3.184 -2.689 1.00 0.00 N ATOM 148 CA ALA A 12 -5.291 4.373 -2.665 1.00 0.00 C ATOM 149 C ALA A 12 -6.134 5.642 -2.585 1.00 0.00 C ATOM 150 O ALA A 12 -6.832 5.996 -3.536 1.00 0.00 O ATOM 151 CB ALA A 12 -4.394 4.409 -3.893 1.00 0.00 C ATOM 0 H ALA A 12 -5.966 2.563 -3.481 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.665 4.327 -1.774 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.770 5.302 -3.862 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.759 3.523 -3.906 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.009 4.427 -4.793 1.00 0.00 H new ATOM 157 N LEU A 13 -6.064 6.322 -1.446 1.00 0.00 N ATOM 158 CA LEU A 13 -6.822 7.552 -1.242 1.00 0.00 C ATOM 159 C LEU A 13 -6.212 8.704 -2.033 1.00 0.00 C ATOM 160 O LEU A 13 -6.920 9.603 -2.486 1.00 0.00 O ATOM 161 CB LEU A 13 -6.866 7.906 0.246 1.00 0.00 C ATOM 162 CG LEU A 13 -7.540 6.882 1.160 1.00 0.00 C ATOM 163 CD1 LEU A 13 -7.274 7.214 2.620 1.00 0.00 C ATOM 164 CD2 LEU A 13 -9.036 6.828 0.887 1.00 0.00 C ATOM 0 H LEU A 13 -5.491 6.043 -0.650 1.00 0.00 H new ATOM 0 HA LEU A 13 -7.838 7.388 -1.600 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.844 8.056 0.594 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.384 8.859 0.357 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.117 5.900 0.949 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.761 6.475 3.256 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.200 7.201 2.806 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.670 8.204 2.846 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.500 6.094 1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.475 7.809 1.070 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.206 6.542 -0.151 1.00 0.00 H new ATOM 176 N TYR A 14 -4.894 8.671 -2.197 1.00 0.00 N ATOM 177 CA TYR A 14 -4.188 9.713 -2.933 1.00 0.00 C ATOM 178 C TYR A 14 -2.989 9.135 -3.679 1.00 0.00 C ATOM 179 O TYR A 14 -2.237 8.326 -3.136 1.00 0.00 O ATOM 180 CB TYR A 14 -3.727 10.817 -1.980 1.00 0.00 C ATOM 181 CG TYR A 14 -4.780 11.229 -0.976 1.00 0.00 C ATOM 182 CD1 TYR A 14 -4.881 10.593 0.255 1.00 0.00 C ATOM 183 CD2 TYR A 14 -5.673 12.256 -1.259 1.00 0.00 C ATOM 184 CE1 TYR A 14 -5.842 10.966 1.174 1.00 0.00 C ATOM 185 CE2 TYR A 14 -6.636 12.636 -0.345 1.00 0.00 C ATOM 186 CZ TYR A 14 -6.717 11.988 0.870 1.00 0.00 C ATOM 187 OH TYR A 14 -7.675 12.364 1.784 1.00 0.00 O ATOM 0 H TYR A 14 -4.293 7.933 -1.830 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.877 10.138 -3.663 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.840 10.477 -1.445 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.432 11.689 -2.563 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.197 9.794 0.497 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.613 12.765 -2.209 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.908 10.460 2.126 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.322 13.436 -0.580 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.209 13.098 1.415 1.00 0.00 H new ATOM 197 N ASP A 15 -2.817 9.559 -4.926 1.00 0.00 N ATOM 198 CA ASP A 15 -1.709 9.087 -5.748 1.00 0.00 C ATOM 199 C ASP A 15 -0.393 9.158 -4.979 1.00 0.00 C ATOM 200 O ASP A 15 -0.094 10.163 -4.333 1.00 0.00 O ATOM 201 CB ASP A 15 -1.610 9.912 -7.032 1.00 0.00 C ATOM 202 CG ASP A 15 -0.187 10.013 -7.547 1.00 0.00 C ATOM 203 OD1 ASP A 15 0.329 9.000 -8.066 1.00 0.00 O ATOM 204 OD2 ASP A 15 0.409 11.104 -7.433 1.00 0.00 O ATOM 0 H ASP A 15 -3.431 10.229 -5.390 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.900 8.046 -6.009 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.240 9.462 -7.799 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.999 10.914 -6.848 1.00 0.00 H new ATOM 209 N TYR A 16 0.389 8.087 -5.054 1.00 0.00 N ATOM 210 CA TYR A 16 1.671 8.027 -4.362 1.00 0.00 C ATOM 211 C TYR A 16 2.828 8.036 -5.357 1.00 0.00 C ATOM 212 O TYR A 16 2.646 7.748 -6.540 1.00 0.00 O ATOM 213 CB TYR A 16 1.745 6.774 -3.488 1.00 0.00 C ATOM 214 CG TYR A 16 3.072 6.604 -2.784 1.00 0.00 C ATOM 215 CD1 TYR A 16 3.487 7.508 -1.814 1.00 0.00 C ATOM 216 CD2 TYR A 16 3.911 5.540 -3.089 1.00 0.00 C ATOM 217 CE1 TYR A 16 4.699 7.358 -1.169 1.00 0.00 C ATOM 218 CE2 TYR A 16 5.124 5.380 -2.447 1.00 0.00 C ATOM 219 CZ TYR A 16 5.514 6.292 -1.488 1.00 0.00 C ATOM 220 OH TYR A 16 6.722 6.137 -0.848 1.00 0.00 O ATOM 0 H TYR A 16 0.158 7.249 -5.587 1.00 0.00 H new ATOM 0 HA TYR A 16 1.754 8.909 -3.728 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.950 6.814 -2.743 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.557 5.897 -4.108 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.851 8.343 -1.560 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.610 4.825 -3.841 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.007 8.071 -0.419 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.763 4.546 -2.695 1.00 0.00 H new ATOM 0 HH TYR A 16 6.885 5.185 -0.683 1.00 0.00 H new ATOM 230 N ASP A 17 4.017 8.368 -4.868 1.00 0.00 N ATOM 231 CA ASP A 17 5.205 8.413 -5.712 1.00 0.00 C ATOM 232 C ASP A 17 6.475 8.374 -4.866 1.00 0.00 C ATOM 233 O ASP A 17 6.858 9.357 -4.232 1.00 0.00 O ATOM 234 CB ASP A 17 5.194 9.673 -6.578 1.00 0.00 C ATOM 235 CG ASP A 17 4.484 9.459 -7.901 1.00 0.00 C ATOM 236 OD1 ASP A 17 4.849 8.508 -8.624 1.00 0.00 O ATOM 237 OD2 ASP A 17 3.563 10.243 -8.213 1.00 0.00 O ATOM 0 H ASP A 17 4.184 8.610 -3.891 1.00 0.00 H new ATOM 0 HA ASP A 17 5.194 7.536 -6.359 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.706 10.481 -6.033 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.220 9.990 -6.766 1.00 0.00 H new ATOM 242 N PRO A 18 7.143 7.211 -4.855 1.00 0.00 N ATOM 243 CA PRO A 18 8.379 7.015 -4.091 1.00 0.00 C ATOM 244 C PRO A 18 9.551 7.796 -4.675 1.00 0.00 C ATOM 245 O PRO A 18 10.677 7.700 -4.187 1.00 0.00 O ATOM 246 CB PRO A 18 8.630 5.510 -4.203 1.00 0.00 C ATOM 247 CG PRO A 18 7.947 5.104 -5.463 1.00 0.00 C ATOM 248 CD PRO A 18 6.744 5.998 -5.588 1.00 0.00 C ATOM 0 HA PRO A 18 8.285 7.370 -3.065 1.00 0.00 H new ATOM 0 HB2 PRO A 18 9.697 5.289 -4.242 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.225 4.976 -3.343 1.00 0.00 H new ATOM 0 HG2 PRO A 18 8.610 5.219 -6.321 1.00 0.00 H new ATOM 0 HG3 PRO A 18 7.652 4.055 -5.427 1.00 0.00 H new ATOM 0 HD2 PRO A 18 6.512 6.216 -6.630 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.856 5.540 -5.153 1.00 0.00 H new ATOM 256 N ARG A 19 9.279 8.570 -5.721 1.00 0.00 N ATOM 257 CA ARG A 19 10.312 9.367 -6.371 1.00 0.00 C ATOM 258 C ARG A 19 10.316 10.795 -5.834 1.00 0.00 C ATOM 259 O ARG A 19 11.306 11.514 -5.964 1.00 0.00 O ATOM 260 CB ARG A 19 10.097 9.381 -7.886 1.00 0.00 C ATOM 261 CG ARG A 19 10.245 8.015 -8.535 1.00 0.00 C ATOM 262 CD ARG A 19 10.442 8.131 -10.038 1.00 0.00 C ATOM 263 NE ARG A 19 9.280 8.720 -10.699 1.00 0.00 N ATOM 264 CZ ARG A 19 9.165 8.838 -12.017 1.00 0.00 C ATOM 265 NH1 ARG A 19 10.136 8.409 -12.811 1.00 0.00 N ATOM 266 NH2 ARG A 19 8.077 9.385 -12.543 1.00 0.00 N ATOM 0 H ARG A 19 8.352 8.662 -6.136 1.00 0.00 H new ATOM 0 HA ARG A 19 11.278 8.912 -6.152 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.101 9.769 -8.099 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.811 10.069 -8.339 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.094 7.492 -8.095 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.359 7.415 -8.328 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.323 8.740 -10.242 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.634 7.143 -10.456 1.00 0.00 H new ATOM 0 HE ARG A 19 8.515 9.059 -10.116 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.974 7.987 -12.410 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.045 8.501 -13.823 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.328 9.716 -11.935 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.990 9.475 -13.555 1.00 0.00 H new ATOM 280 N GLU A 20 9.202 11.197 -5.230 1.00 0.00 N ATOM 281 CA GLU A 20 9.078 12.540 -4.674 1.00 0.00 C ATOM 282 C GLU A 20 8.782 12.484 -3.178 1.00 0.00 C ATOM 283 O GLU A 20 9.436 13.155 -2.380 1.00 0.00 O ATOM 284 CB GLU A 20 7.972 13.314 -5.395 1.00 0.00 C ATOM 285 CG GLU A 20 6.612 12.641 -5.323 1.00 0.00 C ATOM 286 CD GLU A 20 5.563 13.355 -6.154 1.00 0.00 C ATOM 287 OE1 GLU A 20 5.029 14.380 -5.683 1.00 0.00 O ATOM 288 OE2 GLU A 20 5.278 12.888 -7.277 1.00 0.00 O ATOM 0 H GLU A 20 8.374 10.613 -5.113 1.00 0.00 H new ATOM 0 HA GLU A 20 10.027 13.055 -4.820 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.898 14.312 -4.963 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.251 13.440 -6.441 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.702 11.610 -5.666 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.284 12.604 -4.284 1.00 0.00 H new ATOM 295 N SER A 21 7.792 11.680 -2.806 1.00 0.00 N ATOM 296 CA SER A 21 7.406 11.539 -1.407 1.00 0.00 C ATOM 297 C SER A 21 8.492 10.819 -0.613 1.00 0.00 C ATOM 298 O SER A 21 9.006 11.345 0.374 1.00 0.00 O ATOM 299 CB SER A 21 6.085 10.775 -1.295 1.00 0.00 C ATOM 300 OG SER A 21 5.554 10.864 0.016 1.00 0.00 O ATOM 0 H SER A 21 7.242 11.116 -3.454 1.00 0.00 H new ATOM 0 HA SER A 21 7.277 12.537 -0.989 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.367 11.177 -2.010 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.243 9.729 -1.556 1.00 0.00 H new ATOM 0 HG SER A 21 4.709 10.369 0.061 1.00 0.00 H new ATOM 306 N SER A 22 8.836 9.613 -1.053 1.00 0.00 N ATOM 307 CA SER A 22 9.858 8.818 -0.382 1.00 0.00 C ATOM 308 C SER A 22 11.234 9.457 -0.541 1.00 0.00 C ATOM 309 O SER A 22 11.573 10.010 -1.588 1.00 0.00 O ATOM 310 CB SER A 22 9.876 7.395 -0.942 1.00 0.00 C ATOM 311 OG SER A 22 10.658 6.537 -0.129 1.00 0.00 O ATOM 0 H SER A 22 8.422 9.165 -1.871 1.00 0.00 H new ATOM 0 HA SER A 22 9.615 8.780 0.680 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.857 7.013 -1.005 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.276 7.405 -1.956 1.00 0.00 H new ATOM 0 HG SER A 22 10.582 5.617 -0.457 1.00 0.00 H new ATOM 317 N PRO A 23 12.048 9.380 0.522 1.00 0.00 N ATOM 318 CA PRO A 23 13.401 9.945 0.526 1.00 0.00 C ATOM 319 C PRO A 23 14.353 9.174 -0.382 1.00 0.00 C ATOM 320 O PRO A 23 15.560 9.413 -0.376 1.00 0.00 O ATOM 321 CB PRO A 23 13.835 9.816 1.988 1.00 0.00 C ATOM 322 CG PRO A 23 13.028 8.684 2.525 1.00 0.00 C ATOM 323 CD PRO A 23 11.710 8.736 1.802 1.00 0.00 C ATOM 0 HA PRO A 23 13.417 10.968 0.151 1.00 0.00 H new ATOM 0 HB2 PRO A 23 14.903 9.613 2.067 1.00 0.00 H new ATOM 0 HB3 PRO A 23 13.643 10.736 2.540 1.00 0.00 H new ATOM 0 HG2 PRO A 23 13.530 7.731 2.354 1.00 0.00 H new ATOM 0 HG3 PRO A 23 12.887 8.781 3.601 1.00 0.00 H new ATOM 0 HD2 PRO A 23 11.294 7.740 1.653 1.00 0.00 H new ATOM 0 HD3 PRO A 23 10.969 9.311 2.358 1.00 0.00 H new ATOM 331 N ASN A 24 13.802 8.248 -1.160 1.00 0.00 N ATOM 332 CA ASN A 24 14.604 7.442 -2.074 1.00 0.00 C ATOM 333 C ASN A 24 15.389 6.377 -1.314 1.00 0.00 C ATOM 334 O ASN A 24 16.590 6.207 -1.524 1.00 0.00 O ATOM 335 CB ASN A 24 15.565 8.333 -2.864 1.00 0.00 C ATOM 336 CG ASN A 24 15.012 9.727 -3.084 1.00 0.00 C ATOM 337 OD1 ASN A 24 13.910 9.895 -3.607 1.00 0.00 O ATOM 338 ND2 ASN A 24 15.777 10.737 -2.685 1.00 0.00 N ATOM 0 H ASN A 24 12.804 8.037 -1.176 1.00 0.00 H new ATOM 0 HA ASN A 24 13.928 6.944 -2.768 1.00 0.00 H new ATOM 0 HB2 ASN A 24 16.514 8.401 -2.331 1.00 0.00 H new ATOM 0 HB3 ASN A 24 15.774 7.871 -3.829 1.00 0.00 H new ATOM 0 HD21 ASN A 24 15.458 11.698 -2.807 1.00 0.00 H new ATOM 0 HD22 ASN A 24 16.684 10.552 -2.256 1.00 0.00 H new ATOM 345 N VAL A 25 14.701 5.661 -0.429 1.00 0.00 N ATOM 346 CA VAL A 25 15.332 4.611 0.361 1.00 0.00 C ATOM 347 C VAL A 25 14.932 3.229 -0.142 1.00 0.00 C ATOM 348 O VAL A 25 13.939 2.657 0.308 1.00 0.00 O ATOM 349 CB VAL A 25 14.962 4.731 1.851 1.00 0.00 C ATOM 350 CG1 VAL A 25 15.617 5.957 2.468 1.00 0.00 C ATOM 351 CG2 VAL A 25 13.451 4.782 2.021 1.00 0.00 C ATOM 0 H VAL A 25 13.707 5.790 -0.242 1.00 0.00 H new ATOM 0 HA VAL A 25 16.409 4.736 0.251 1.00 0.00 H new ATOM 0 HB VAL A 25 15.335 3.849 2.372 1.00 0.00 H new ATOM 0 HG11 VAL A 25 15.344 6.024 3.521 1.00 0.00 H new ATOM 0 HG12 VAL A 25 16.700 5.874 2.379 1.00 0.00 H new ATOM 0 HG13 VAL A 25 15.277 6.852 1.947 1.00 0.00 H new ATOM 0 HG21 VAL A 25 13.207 4.867 3.080 1.00 0.00 H new ATOM 0 HG22 VAL A 25 13.054 5.645 1.487 1.00 0.00 H new ATOM 0 HG23 VAL A 25 13.009 3.871 1.618 1.00 0.00 H new ATOM 361 N ASP A 26 15.712 2.697 -1.077 1.00 0.00 N ATOM 362 CA ASP A 26 15.440 1.380 -1.641 1.00 0.00 C ATOM 363 C ASP A 26 14.091 1.362 -2.354 1.00 0.00 C ATOM 364 O ASP A 26 13.451 0.317 -2.466 1.00 0.00 O ATOM 365 CB ASP A 26 15.464 0.317 -0.542 1.00 0.00 C ATOM 366 CG ASP A 26 16.871 -0.009 -0.082 1.00 0.00 C ATOM 367 OD1 ASP A 26 17.778 -0.060 -0.939 1.00 0.00 O ATOM 368 OD2 ASP A 26 17.066 -0.214 1.135 1.00 0.00 O ATOM 0 H ASP A 26 16.537 3.158 -1.460 1.00 0.00 H new ATOM 0 HA ASP A 26 16.219 1.156 -2.370 1.00 0.00 H new ATOM 0 HB2 ASP A 26 14.878 0.665 0.309 1.00 0.00 H new ATOM 0 HB3 ASP A 26 14.985 -0.591 -0.908 1.00 0.00 H new ATOM 373 N VAL A 27 13.665 2.526 -2.833 1.00 0.00 N ATOM 374 CA VAL A 27 12.393 2.645 -3.535 1.00 0.00 C ATOM 375 C VAL A 27 12.215 1.515 -4.543 1.00 0.00 C ATOM 376 O VAL A 27 11.092 1.112 -4.846 1.00 0.00 O ATOM 377 CB VAL A 27 12.280 3.994 -4.268 1.00 0.00 C ATOM 378 CG1 VAL A 27 12.249 5.143 -3.271 1.00 0.00 C ATOM 379 CG2 VAL A 27 13.427 4.163 -5.253 1.00 0.00 C ATOM 0 H VAL A 27 14.183 3.401 -2.748 1.00 0.00 H new ATOM 0 HA VAL A 27 11.608 2.583 -2.781 1.00 0.00 H new ATOM 0 HB VAL A 27 11.345 4.006 -4.829 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.169 6.088 -3.808 1.00 0.00 H new ATOM 0 HG12 VAL A 27 11.391 5.028 -2.609 1.00 0.00 H new ATOM 0 HG13 VAL A 27 13.165 5.137 -2.681 1.00 0.00 H new ATOM 0 HG21 VAL A 27 13.331 5.122 -5.762 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.375 4.130 -4.716 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.398 3.358 -5.987 1.00 0.00 H new ATOM 389 N GLU A 28 13.330 1.008 -5.059 1.00 0.00 N ATOM 390 CA GLU A 28 13.296 -0.076 -6.034 1.00 0.00 C ATOM 391 C GLU A 28 12.283 -1.143 -5.627 1.00 0.00 C ATOM 392 O GLU A 28 11.758 -1.870 -6.470 1.00 0.00 O ATOM 393 CB GLU A 28 14.683 -0.705 -6.180 1.00 0.00 C ATOM 394 CG GLU A 28 15.660 0.153 -6.966 1.00 0.00 C ATOM 395 CD GLU A 28 16.979 -0.551 -7.223 1.00 0.00 C ATOM 396 OE1 GLU A 28 17.509 -1.180 -6.284 1.00 0.00 O ATOM 397 OE2 GLU A 28 17.480 -0.472 -8.364 1.00 0.00 O ATOM 0 H GLU A 28 14.267 1.330 -4.818 1.00 0.00 H new ATOM 0 HA GLU A 28 12.992 0.343 -6.993 1.00 0.00 H new ATOM 0 HB2 GLU A 28 15.094 -0.893 -5.188 1.00 0.00 H new ATOM 0 HB3 GLU A 28 14.584 -1.672 -6.672 1.00 0.00 H new ATOM 0 HG2 GLU A 28 15.209 0.431 -7.919 1.00 0.00 H new ATOM 0 HG3 GLU A 28 15.846 1.078 -6.420 1.00 0.00 H new ATOM 404 N ALA A 29 12.014 -1.229 -4.328 1.00 0.00 N ATOM 405 CA ALA A 29 11.063 -2.205 -3.809 1.00 0.00 C ATOM 406 C ALA A 29 9.689 -1.576 -3.601 1.00 0.00 C ATOM 407 O ALA A 29 8.664 -2.230 -3.788 1.00 0.00 O ATOM 408 CB ALA A 29 11.576 -2.799 -2.505 1.00 0.00 C ATOM 0 H ALA A 29 12.441 -0.635 -3.617 1.00 0.00 H new ATOM 0 HA ALA A 29 10.961 -3.003 -4.544 1.00 0.00 H new ATOM 0 HB1 ALA A 29 10.856 -3.526 -2.128 1.00 0.00 H new ATOM 0 HB2 ALA A 29 12.532 -3.292 -2.681 1.00 0.00 H new ATOM 0 HB3 ALA A 29 11.708 -2.005 -1.770 1.00 0.00 H new ATOM 414 N GLU A 30 9.678 -0.305 -3.214 1.00 0.00 N ATOM 415 CA GLU A 30 8.429 0.411 -2.980 1.00 0.00 C ATOM 416 C GLU A 30 7.508 0.309 -4.193 1.00 0.00 C ATOM 417 O GLU A 30 7.969 0.156 -5.325 1.00 0.00 O ATOM 418 CB GLU A 30 8.709 1.880 -2.661 1.00 0.00 C ATOM 419 CG GLU A 30 9.125 2.122 -1.219 1.00 0.00 C ATOM 420 CD GLU A 30 9.017 3.580 -0.817 1.00 0.00 C ATOM 421 OE1 GLU A 30 9.772 4.405 -1.371 1.00 0.00 O ATOM 422 OE2 GLU A 30 8.176 3.895 0.052 1.00 0.00 O ATOM 0 H GLU A 30 10.519 0.250 -3.056 1.00 0.00 H new ATOM 0 HA GLU A 30 7.931 -0.050 -2.127 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.495 2.243 -3.323 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.816 2.466 -2.876 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.501 1.520 -0.559 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.153 1.786 -1.080 1.00 0.00 H new ATOM 429 N LEU A 31 6.205 0.393 -3.947 1.00 0.00 N ATOM 430 CA LEU A 31 5.218 0.310 -5.018 1.00 0.00 C ATOM 431 C LEU A 31 4.709 1.697 -5.398 1.00 0.00 C ATOM 432 O LEU A 31 4.504 2.553 -4.537 1.00 0.00 O ATOM 433 CB LEU A 31 4.047 -0.577 -4.592 1.00 0.00 C ATOM 434 CG LEU A 31 4.362 -2.062 -4.410 1.00 0.00 C ATOM 435 CD1 LEU A 31 3.235 -2.759 -3.662 1.00 0.00 C ATOM 436 CD2 LEU A 31 4.599 -2.726 -5.759 1.00 0.00 C ATOM 0 H LEU A 31 5.808 0.518 -3.016 1.00 0.00 H new ATOM 0 HA LEU A 31 5.701 -0.131 -5.890 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.649 -0.193 -3.653 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.256 -0.482 -5.336 1.00 0.00 H new ATOM 0 HG LEU A 31 5.273 -2.151 -3.818 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.477 -3.815 -3.542 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.112 -2.301 -2.681 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.308 -2.661 -4.227 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.822 -3.783 -5.610 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.705 -2.627 -6.375 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.440 -2.245 -6.259 1.00 0.00 H new ATOM 448 N THR A 32 4.504 1.912 -6.694 1.00 0.00 N ATOM 449 CA THR A 32 4.018 3.194 -7.188 1.00 0.00 C ATOM 450 C THR A 32 2.592 3.075 -7.715 1.00 0.00 C ATOM 451 O THR A 32 2.373 2.665 -8.855 1.00 0.00 O ATOM 452 CB THR A 32 4.922 3.745 -8.307 1.00 0.00 C ATOM 453 OG1 THR A 32 6.297 3.644 -7.920 1.00 0.00 O ATOM 454 CG2 THR A 32 4.581 5.195 -8.614 1.00 0.00 C ATOM 0 H THR A 32 4.667 1.215 -7.420 1.00 0.00 H new ATOM 0 HA THR A 32 4.035 3.884 -6.345 1.00 0.00 H new ATOM 0 HB THR A 32 4.753 3.151 -9.205 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.865 3.995 -8.637 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.232 5.562 -9.407 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.542 5.264 -8.937 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.724 5.800 -7.718 1.00 0.00 H new ATOM 462 N PHE A 33 1.625 3.436 -6.878 1.00 0.00 N ATOM 463 CA PHE A 33 0.219 3.369 -7.260 1.00 0.00 C ATOM 464 C PHE A 33 -0.362 4.768 -7.443 1.00 0.00 C ATOM 465 O PHE A 33 0.334 5.768 -7.265 1.00 0.00 O ATOM 466 CB PHE A 33 -0.583 2.606 -6.204 1.00 0.00 C ATOM 467 CG PHE A 33 -0.239 2.994 -4.794 1.00 0.00 C ATOM 468 CD1 PHE A 33 0.910 2.512 -4.189 1.00 0.00 C ATOM 469 CD2 PHE A 33 -1.066 3.842 -4.074 1.00 0.00 C ATOM 470 CE1 PHE A 33 1.229 2.868 -2.892 1.00 0.00 C ATOM 471 CE2 PHE A 33 -0.752 4.202 -2.778 1.00 0.00 C ATOM 472 CZ PHE A 33 0.396 3.713 -2.185 1.00 0.00 C ATOM 0 H PHE A 33 1.789 3.778 -5.931 1.00 0.00 H new ATOM 0 HA PHE A 33 0.152 2.839 -8.210 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.646 2.780 -6.371 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.411 1.537 -6.331 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.564 1.850 -4.737 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.966 4.226 -4.532 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.128 2.486 -2.432 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.404 4.865 -2.229 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.642 3.991 -1.171 1.00 0.00 H new ATOM 482 N CYS A 34 -1.640 4.829 -7.800 1.00 0.00 N ATOM 483 CA CYS A 34 -2.315 6.105 -8.009 1.00 0.00 C ATOM 484 C CYS A 34 -3.621 6.164 -7.223 1.00 0.00 C ATOM 485 O CYS A 34 -4.070 5.161 -6.667 1.00 0.00 O ATOM 486 CB CYS A 34 -2.592 6.321 -9.497 1.00 0.00 C ATOM 487 SG CYS A 34 -2.870 8.049 -9.953 1.00 0.00 S ATOM 0 H CYS A 34 -2.229 4.010 -7.951 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.659 6.898 -7.650 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.750 5.936 -10.072 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.467 5.736 -9.781 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.093 8.130 -11.231 1.00 0.00 H new ATOM 493 N THR A 35 -4.226 7.347 -7.179 1.00 0.00 N ATOM 494 CA THR A 35 -5.478 7.539 -6.458 1.00 0.00 C ATOM 495 C THR A 35 -6.549 6.571 -6.950 1.00 0.00 C ATOM 496 O THR A 35 -7.056 6.705 -8.063 1.00 0.00 O ATOM 497 CB THR A 35 -5.997 8.981 -6.608 1.00 0.00 C ATOM 498 OG1 THR A 35 -4.961 9.912 -6.278 1.00 0.00 O ATOM 499 CG2 THR A 35 -7.203 9.218 -5.710 1.00 0.00 C ATOM 0 H THR A 35 -3.869 8.187 -7.635 1.00 0.00 H new ATOM 0 HA THR A 35 -5.271 7.343 -5.406 1.00 0.00 H new ATOM 0 HB THR A 35 -6.300 9.128 -7.645 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.299 10.826 -6.378 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.552 10.243 -5.833 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.001 8.528 -5.983 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.920 9.053 -4.670 1.00 0.00 H new ATOM 507 N GLY A 36 -6.890 5.597 -6.112 1.00 0.00 N ATOM 508 CA GLY A 36 -7.900 4.622 -6.480 1.00 0.00 C ATOM 509 C GLY A 36 -7.336 3.219 -6.594 1.00 0.00 C ATOM 510 O GLY A 36 -7.968 2.253 -6.167 1.00 0.00 O ATOM 0 H GLY A 36 -6.485 5.466 -5.185 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -8.697 4.631 -5.737 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -8.348 4.909 -7.431 1.00 0.00 H new ATOM 514 N ASP A 37 -6.146 3.107 -7.172 1.00 0.00 N ATOM 515 CA ASP A 37 -5.498 1.811 -7.342 1.00 0.00 C ATOM 516 C ASP A 37 -5.614 0.975 -6.072 1.00 0.00 C ATOM 517 O ASP A 37 -5.188 1.398 -4.997 1.00 0.00 O ATOM 518 CB ASP A 37 -4.025 1.998 -7.711 1.00 0.00 C ATOM 519 CG ASP A 37 -3.841 2.454 -9.146 1.00 0.00 C ATOM 520 OD1 ASP A 37 -4.397 3.512 -9.508 1.00 0.00 O ATOM 521 OD2 ASP A 37 -3.141 1.753 -9.905 1.00 0.00 O ATOM 0 H ASP A 37 -5.610 3.897 -7.531 1.00 0.00 H new ATOM 0 HA ASP A 37 -6.003 1.283 -8.151 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.575 2.730 -7.040 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.494 1.058 -7.560 1.00 0.00 H new ATOM 526 N ILE A 38 -6.195 -0.213 -6.203 1.00 0.00 N ATOM 527 CA ILE A 38 -6.367 -1.109 -5.066 1.00 0.00 C ATOM 528 C ILE A 38 -5.132 -1.980 -4.861 1.00 0.00 C ATOM 529 O ILE A 38 -4.587 -2.536 -5.815 1.00 0.00 O ATOM 530 CB ILE A 38 -7.598 -2.017 -5.246 1.00 0.00 C ATOM 531 CG1 ILE A 38 -8.822 -1.183 -5.631 1.00 0.00 C ATOM 532 CG2 ILE A 38 -7.866 -2.803 -3.972 1.00 0.00 C ATOM 533 CD1 ILE A 38 -9.481 -0.498 -4.455 1.00 0.00 C ATOM 0 H ILE A 38 -6.555 -0.577 -7.085 1.00 0.00 H new ATOM 0 HA ILE A 38 -6.515 -0.480 -4.188 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.396 -2.724 -6.051 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.523 -0.429 -6.359 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.552 -1.828 -6.121 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.739 -3.440 -4.114 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.000 -3.421 -3.737 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -8.052 -2.112 -3.150 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -10.341 0.075 -4.803 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -9.811 -1.247 -3.736 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -8.767 0.173 -3.978 1.00 0.00 H new ATOM 545 N ILE A 39 -4.698 -2.096 -3.610 1.00 0.00 N ATOM 546 CA ILE A 39 -3.530 -2.902 -3.279 1.00 0.00 C ATOM 547 C ILE A 39 -3.833 -3.866 -2.137 1.00 0.00 C ATOM 548 O ILE A 39 -4.415 -3.481 -1.123 1.00 0.00 O ATOM 549 CB ILE A 39 -2.330 -2.020 -2.888 1.00 0.00 C ATOM 550 CG1 ILE A 39 -1.920 -1.128 -4.061 1.00 0.00 C ATOM 551 CG2 ILE A 39 -1.161 -2.885 -2.439 1.00 0.00 C ATOM 552 CD1 ILE A 39 -1.308 0.188 -3.635 1.00 0.00 C ATOM 0 H ILE A 39 -5.138 -1.642 -2.810 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.275 -3.471 -4.173 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.624 -1.380 -2.056 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -1.206 -1.667 -4.684 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -2.796 -0.929 -4.679 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.320 -2.247 -2.166 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.460 -3.481 -1.577 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.865 -3.547 -3.253 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -1.042 0.768 -4.518 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.027 0.747 -3.037 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.413 -0.002 -3.042 1.00 0.00 H new ATOM 564 N THR A 40 -3.431 -5.122 -2.307 1.00 0.00 N ATOM 565 CA THR A 40 -3.659 -6.141 -1.291 1.00 0.00 C ATOM 566 C THR A 40 -2.499 -6.201 -0.303 1.00 0.00 C ATOM 567 O THR A 40 -1.456 -6.788 -0.590 1.00 0.00 O ATOM 568 CB THR A 40 -3.852 -7.532 -1.924 1.00 0.00 C ATOM 569 OG1 THR A 40 -4.832 -7.465 -2.965 1.00 0.00 O ATOM 570 CG2 THR A 40 -4.285 -8.547 -0.877 1.00 0.00 C ATOM 0 H THR A 40 -2.946 -5.457 -3.139 1.00 0.00 H new ATOM 0 HA THR A 40 -4.570 -5.862 -0.761 1.00 0.00 H new ATOM 0 HB THR A 40 -2.898 -7.851 -2.344 1.00 0.00 H new ATOM 0 HG1 THR A 40 -4.947 -8.353 -3.363 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.415 -9.522 -1.347 1.00 0.00 H new ATOM 0 HG22 THR A 40 -3.523 -8.617 -0.101 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.228 -8.230 -0.431 1.00 0.00 H new ATOM 578 N VAL A 41 -2.688 -5.590 0.862 1.00 0.00 N ATOM 579 CA VAL A 41 -1.658 -5.576 1.894 1.00 0.00 C ATOM 580 C VAL A 41 -1.675 -6.867 2.705 1.00 0.00 C ATOM 581 O VAL A 41 -2.712 -7.517 2.836 1.00 0.00 O ATOM 582 CB VAL A 41 -1.836 -4.380 2.848 1.00 0.00 C ATOM 583 CG1 VAL A 41 -1.736 -3.068 2.085 1.00 0.00 C ATOM 584 CG2 VAL A 41 -3.165 -4.479 3.583 1.00 0.00 C ATOM 0 H VAL A 41 -3.545 -5.098 1.115 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.699 -5.484 1.384 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.035 -4.404 3.587 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.864 -2.235 2.776 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.758 -2.998 1.609 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.514 -3.030 1.323 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -3.275 -3.626 4.253 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.981 -4.480 2.860 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.192 -5.402 4.163 1.00 0.00 H new ATOM 594 N PHE A 42 -0.519 -7.232 3.249 1.00 0.00 N ATOM 595 CA PHE A 42 -0.399 -8.446 4.048 1.00 0.00 C ATOM 596 C PHE A 42 0.338 -8.167 5.355 1.00 0.00 C ATOM 597 O PHE A 42 1.486 -7.724 5.350 1.00 0.00 O ATOM 598 CB PHE A 42 0.333 -9.532 3.258 1.00 0.00 C ATOM 599 CG PHE A 42 -0.265 -9.796 1.906 1.00 0.00 C ATOM 600 CD1 PHE A 42 -1.421 -10.550 1.780 1.00 0.00 C ATOM 601 CD2 PHE A 42 0.328 -9.290 0.760 1.00 0.00 C ATOM 602 CE1 PHE A 42 -1.973 -10.795 0.537 1.00 0.00 C ATOM 603 CE2 PHE A 42 -0.220 -9.531 -0.486 1.00 0.00 C ATOM 604 CZ PHE A 42 -1.373 -10.283 -0.597 1.00 0.00 C ATOM 0 H PHE A 42 0.348 -6.704 3.151 1.00 0.00 H new ATOM 0 HA PHE A 42 -1.404 -8.795 4.286 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.376 -9.240 3.134 1.00 0.00 H new ATOM 0 HB3 PHE A 42 0.327 -10.456 3.836 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.896 -10.951 2.663 1.00 0.00 H new ATOM 0 HD2 PHE A 42 1.229 -8.700 0.841 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.873 -11.386 0.452 1.00 0.00 H new ATOM 0 HE2 PHE A 42 0.253 -9.132 -1.371 1.00 0.00 H new ATOM 0 HZ PHE A 42 -1.805 -10.470 -1.569 1.00 0.00 H new ATOM 614 N GLY A 43 -0.332 -8.429 6.473 1.00 0.00 N ATOM 615 CA GLY A 43 0.275 -8.200 7.771 1.00 0.00 C ATOM 616 C GLY A 43 0.076 -6.779 8.261 1.00 0.00 C ATOM 617 O GLY A 43 -0.434 -5.930 7.531 1.00 0.00 O ATOM 0 H GLY A 43 -1.283 -8.795 6.503 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.151 -8.894 8.496 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.342 -8.415 7.713 1.00 0.00 H new ATOM 621 N GLU A 44 0.479 -6.521 9.502 1.00 0.00 N ATOM 622 CA GLU A 44 0.339 -5.193 10.088 1.00 0.00 C ATOM 623 C GLU A 44 1.456 -4.268 9.612 1.00 0.00 C ATOM 624 O GLU A 44 2.305 -4.663 8.813 1.00 0.00 O ATOM 625 CB GLU A 44 0.352 -5.282 11.616 1.00 0.00 C ATOM 626 CG GLU A 44 1.716 -5.623 12.194 1.00 0.00 C ATOM 627 CD GLU A 44 1.631 -6.172 13.605 1.00 0.00 C ATOM 628 OE1 GLU A 44 0.768 -5.700 14.375 1.00 0.00 O ATOM 629 OE2 GLU A 44 2.427 -7.074 13.938 1.00 0.00 O ATOM 0 H GLU A 44 0.904 -7.213 10.119 1.00 0.00 H new ATOM 0 HA GLU A 44 -0.616 -4.779 9.763 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.019 -4.330 12.030 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.367 -6.037 11.934 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.206 -6.355 11.552 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.341 -4.730 12.193 1.00 0.00 H new ATOM 636 N ILE A 45 1.446 -3.035 10.108 1.00 0.00 N ATOM 637 CA ILE A 45 2.457 -2.054 9.734 1.00 0.00 C ATOM 638 C ILE A 45 3.827 -2.441 10.280 1.00 0.00 C ATOM 639 O ILE A 45 3.941 -2.954 11.393 1.00 0.00 O ATOM 640 CB ILE A 45 2.092 -0.647 10.244 1.00 0.00 C ATOM 641 CG1 ILE A 45 0.792 -0.167 9.595 1.00 0.00 C ATOM 642 CG2 ILE A 45 3.224 0.329 9.960 1.00 0.00 C ATOM 643 CD1 ILE A 45 0.240 1.098 10.214 1.00 0.00 C ATOM 0 H ILE A 45 0.749 -2.692 10.769 1.00 0.00 H new ATOM 0 HA ILE A 45 2.494 -2.038 8.645 1.00 0.00 H new ATOM 0 HB ILE A 45 1.941 -0.695 11.322 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.967 0.004 8.533 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.044 -0.956 9.672 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.951 1.319 10.326 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.130 -0.008 10.464 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.403 0.376 8.886 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.682 1.380 9.705 1.00 0.00 H new ATOM 0 HD12 ILE A 45 0.033 0.926 11.270 1.00 0.00 H new ATOM 0 HD13 ILE A 45 0.970 1.901 10.114 1.00 0.00 H new ATOM 655 N ASP A 46 4.865 -2.190 9.490 1.00 0.00 N ATOM 656 CA ASP A 46 6.229 -2.509 9.896 1.00 0.00 C ATOM 657 C ASP A 46 6.772 -1.455 10.856 1.00 0.00 C ATOM 658 O ASP A 46 6.200 -0.374 10.992 1.00 0.00 O ATOM 659 CB ASP A 46 7.137 -2.614 8.669 1.00 0.00 C ATOM 660 CG ASP A 46 6.672 -3.679 7.695 1.00 0.00 C ATOM 661 OD1 ASP A 46 6.629 -4.864 8.087 1.00 0.00 O ATOM 662 OD2 ASP A 46 6.354 -3.328 6.539 1.00 0.00 O ATOM 0 H ASP A 46 4.788 -1.767 8.565 1.00 0.00 H new ATOM 0 HA ASP A 46 6.213 -3.469 10.411 1.00 0.00 H new ATOM 0 HB2 ASP A 46 7.169 -1.650 8.161 1.00 0.00 H new ATOM 0 HB3 ASP A 46 8.154 -2.839 8.991 1.00 0.00 H new ATOM 667 N GLU A 47 7.877 -1.780 11.520 1.00 0.00 N ATOM 668 CA GLU A 47 8.494 -0.861 12.469 1.00 0.00 C ATOM 669 C GLU A 47 8.620 0.537 11.871 1.00 0.00 C ATOM 670 O GLU A 47 8.394 1.538 12.551 1.00 0.00 O ATOM 671 CB GLU A 47 9.874 -1.375 12.886 1.00 0.00 C ATOM 672 CG GLU A 47 10.835 -1.553 11.723 1.00 0.00 C ATOM 673 CD GLU A 47 12.203 -2.035 12.164 1.00 0.00 C ATOM 674 OE1 GLU A 47 12.296 -3.173 12.669 1.00 0.00 O ATOM 675 OE2 GLU A 47 13.180 -1.274 12.004 1.00 0.00 O ATOM 0 H GLU A 47 8.362 -2.671 11.418 1.00 0.00 H new ATOM 0 HA GLU A 47 7.853 -0.804 13.349 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.310 -0.679 13.603 1.00 0.00 H new ATOM 0 HB3 GLU A 47 9.757 -2.330 13.399 1.00 0.00 H new ATOM 0 HG2 GLU A 47 10.414 -2.266 11.015 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.941 -0.605 11.196 1.00 0.00 H new ATOM 682 N ASP A 48 8.982 0.597 10.594 1.00 0.00 N ATOM 683 CA ASP A 48 9.137 1.871 9.902 1.00 0.00 C ATOM 684 C ASP A 48 7.807 2.613 9.825 1.00 0.00 C ATOM 685 O ASP A 48 7.683 3.739 10.307 1.00 0.00 O ATOM 686 CB ASP A 48 9.693 1.647 8.495 1.00 0.00 C ATOM 687 CG ASP A 48 11.164 1.282 8.505 1.00 0.00 C ATOM 688 OD1 ASP A 48 11.952 2.009 9.147 1.00 0.00 O ATOM 689 OD2 ASP A 48 11.528 0.270 7.871 1.00 0.00 O ATOM 0 H ASP A 48 9.174 -0.222 10.017 1.00 0.00 H new ATOM 0 HA ASP A 48 9.840 2.481 10.469 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.128 0.853 8.006 1.00 0.00 H new ATOM 0 HB3 ASP A 48 9.550 2.551 7.903 1.00 0.00 H new ATOM 694 N GLY A 49 6.813 1.975 9.214 1.00 0.00 N ATOM 695 CA GLY A 49 5.505 2.590 9.084 1.00 0.00 C ATOM 696 C GLY A 49 4.913 2.406 7.701 1.00 0.00 C ATOM 697 O GLY A 49 4.259 3.306 7.173 1.00 0.00 O ATOM 0 H GLY A 49 6.891 1.043 8.807 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.830 2.161 9.825 1.00 0.00 H new ATOM 0 HA3 GLY A 49 5.584 3.655 9.303 1.00 0.00 H new ATOM 701 N PHE A 50 5.143 1.238 7.111 1.00 0.00 N ATOM 702 CA PHE A 50 4.630 0.939 5.779 1.00 0.00 C ATOM 703 C PHE A 50 3.938 -0.421 5.755 1.00 0.00 C ATOM 704 O PHE A 50 3.988 -1.172 6.729 1.00 0.00 O ATOM 705 CB PHE A 50 5.766 0.964 4.754 1.00 0.00 C ATOM 706 CG PHE A 50 6.402 2.316 4.597 1.00 0.00 C ATOM 707 CD1 PHE A 50 7.247 2.817 5.574 1.00 0.00 C ATOM 708 CD2 PHE A 50 6.154 3.086 3.472 1.00 0.00 C ATOM 709 CE1 PHE A 50 7.834 4.060 5.433 1.00 0.00 C ATOM 710 CE2 PHE A 50 6.738 4.330 3.325 1.00 0.00 C ATOM 711 CZ PHE A 50 7.578 4.818 4.307 1.00 0.00 C ATOM 0 H PHE A 50 5.682 0.482 7.534 1.00 0.00 H new ATOM 0 HA PHE A 50 3.898 1.704 5.519 1.00 0.00 H new ATOM 0 HB2 PHE A 50 6.529 0.245 5.052 1.00 0.00 H new ATOM 0 HB3 PHE A 50 5.380 0.638 3.788 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.449 2.229 6.457 1.00 0.00 H new ATOM 0 HD2 PHE A 50 5.497 2.710 2.702 1.00 0.00 H new ATOM 0 HE1 PHE A 50 8.492 4.438 6.202 1.00 0.00 H new ATOM 0 HE2 PHE A 50 6.538 4.920 2.443 1.00 0.00 H new ATOM 0 HZ PHE A 50 8.034 5.791 4.195 1.00 0.00 H new ATOM 721 N TYR A 51 3.292 -0.729 4.636 1.00 0.00 N ATOM 722 CA TYR A 51 2.587 -1.996 4.485 1.00 0.00 C ATOM 723 C TYR A 51 3.201 -2.831 3.365 1.00 0.00 C ATOM 724 O TYR A 51 3.825 -2.297 2.448 1.00 0.00 O ATOM 725 CB TYR A 51 1.105 -1.749 4.198 1.00 0.00 C ATOM 726 CG TYR A 51 0.255 -1.655 5.444 1.00 0.00 C ATOM 727 CD1 TYR A 51 0.381 -2.587 6.467 1.00 0.00 C ATOM 728 CD2 TYR A 51 -0.676 -0.635 5.599 1.00 0.00 C ATOM 729 CE1 TYR A 51 -0.394 -2.506 7.608 1.00 0.00 C ATOM 730 CE2 TYR A 51 -1.455 -0.545 6.736 1.00 0.00 C ATOM 731 CZ TYR A 51 -1.311 -1.483 7.738 1.00 0.00 C ATOM 732 OH TYR A 51 -2.085 -1.398 8.872 1.00 0.00 O ATOM 0 H TYR A 51 3.242 -0.119 3.820 1.00 0.00 H new ATOM 0 HA TYR A 51 2.682 -2.548 5.420 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.003 -0.825 3.628 1.00 0.00 H new ATOM 0 HB3 TYR A 51 0.726 -2.555 3.570 1.00 0.00 H new ATOM 0 HD1 TYR A 51 1.098 -3.389 6.368 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -0.792 0.100 4.817 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.283 -3.239 8.393 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -2.173 0.255 6.840 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.678 -0.621 8.806 1.00 0.00 H new ATOM 742 N TYR A 52 3.019 -4.144 3.447 1.00 0.00 N ATOM 743 CA TYR A 52 3.555 -5.055 2.443 1.00 0.00 C ATOM 744 C TYR A 52 2.432 -5.706 1.642 1.00 0.00 C ATOM 745 O TYR A 52 1.823 -6.680 2.084 1.00 0.00 O ATOM 746 CB TYR A 52 4.414 -6.133 3.108 1.00 0.00 C ATOM 747 CG TYR A 52 5.541 -6.633 2.233 1.00 0.00 C ATOM 748 CD1 TYR A 52 5.334 -6.909 0.888 1.00 0.00 C ATOM 749 CD2 TYR A 52 6.815 -6.828 2.753 1.00 0.00 C ATOM 750 CE1 TYR A 52 6.361 -7.368 0.086 1.00 0.00 C ATOM 751 CE2 TYR A 52 7.849 -7.285 1.958 1.00 0.00 C ATOM 752 CZ TYR A 52 7.617 -7.553 0.626 1.00 0.00 C ATOM 753 OH TYR A 52 8.643 -8.008 -0.170 1.00 0.00 O ATOM 0 H TYR A 52 2.504 -4.602 4.199 1.00 0.00 H new ATOM 0 HA TYR A 52 4.176 -4.476 1.759 1.00 0.00 H new ATOM 0 HB2 TYR A 52 4.832 -5.734 4.032 1.00 0.00 H new ATOM 0 HB3 TYR A 52 3.778 -6.974 3.383 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.353 -6.762 0.461 1.00 0.00 H new ATOM 0 HD2 TYR A 52 7.000 -6.619 3.796 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.182 -7.581 -0.958 1.00 0.00 H new ATOM 0 HE2 TYR A 52 8.833 -7.431 2.378 1.00 0.00 H new ATOM 0 HH TYR A 52 9.462 -8.083 0.363 1.00 0.00 H new ATOM 763 N GLY A 53 2.163 -5.160 0.460 1.00 0.00 N ATOM 764 CA GLY A 53 1.114 -5.700 -0.385 1.00 0.00 C ATOM 765 C GLY A 53 1.591 -5.976 -1.797 1.00 0.00 C ATOM 766 O GLY A 53 2.772 -5.813 -2.102 1.00 0.00 O ATOM 0 H GLY A 53 2.653 -4.353 0.073 1.00 0.00 H new ATOM 0 HA2 GLY A 53 0.737 -6.623 0.055 1.00 0.00 H new ATOM 0 HA3 GLY A 53 0.280 -4.998 -0.417 1.00 0.00 H new ATOM 770 N GLU A 54 0.671 -6.398 -2.659 1.00 0.00 N ATOM 771 CA GLU A 54 1.007 -6.700 -4.046 1.00 0.00 C ATOM 772 C GLU A 54 0.128 -5.901 -5.004 1.00 0.00 C ATOM 773 O GLU A 54 -1.061 -5.700 -4.753 1.00 0.00 O ATOM 774 CB GLU A 54 0.847 -8.197 -4.318 1.00 0.00 C ATOM 775 CG GLU A 54 1.691 -8.698 -5.478 1.00 0.00 C ATOM 776 CD GLU A 54 1.344 -10.118 -5.881 1.00 0.00 C ATOM 777 OE1 GLU A 54 0.878 -10.884 -5.011 1.00 0.00 O ATOM 778 OE2 GLU A 54 1.538 -10.464 -7.065 1.00 0.00 O ATOM 0 H GLU A 54 -0.311 -6.538 -2.422 1.00 0.00 H new ATOM 0 HA GLU A 54 2.047 -6.417 -4.212 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.115 -8.752 -3.419 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.202 -8.410 -4.524 1.00 0.00 H new ATOM 0 HG2 GLU A 54 1.554 -8.037 -6.334 1.00 0.00 H new ATOM 0 HG3 GLU A 54 2.745 -8.649 -5.203 1.00 0.00 H new ATOM 785 N LEU A 55 0.722 -5.448 -6.103 1.00 0.00 N ATOM 786 CA LEU A 55 -0.006 -4.671 -7.100 1.00 0.00 C ATOM 787 C LEU A 55 0.441 -5.040 -8.511 1.00 0.00 C ATOM 788 O LEU A 55 1.626 -5.260 -8.760 1.00 0.00 O ATOM 789 CB LEU A 55 0.205 -3.174 -6.862 1.00 0.00 C ATOM 790 CG LEU A 55 -0.243 -2.245 -7.991 1.00 0.00 C ATOM 791 CD1 LEU A 55 -1.755 -2.290 -8.150 1.00 0.00 C ATOM 792 CD2 LEU A 55 0.225 -0.822 -7.728 1.00 0.00 C ATOM 0 H LEU A 55 1.705 -5.605 -6.326 1.00 0.00 H new ATOM 0 HA LEU A 55 -1.066 -4.903 -7.002 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -0.328 -2.892 -5.954 1.00 0.00 H new ATOM 0 HB3 LEU A 55 1.265 -3.002 -6.676 1.00 0.00 H new ATOM 0 HG LEU A 55 0.210 -2.589 -8.921 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -2.056 -1.623 -8.958 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -2.066 -3.308 -8.385 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.228 -1.971 -7.221 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -0.103 -0.175 -8.542 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.199 -0.467 -6.789 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.313 -0.803 -7.665 1.00 0.00 H new ATOM 804 N ASN A 56 -0.515 -5.105 -9.431 1.00 0.00 N ATOM 805 CA ASN A 56 -0.220 -5.446 -10.818 1.00 0.00 C ATOM 806 C ASN A 56 0.857 -6.524 -10.895 1.00 0.00 C ATOM 807 O ASN A 56 1.717 -6.495 -11.775 1.00 0.00 O ATOM 808 CB ASN A 56 0.231 -4.202 -11.586 1.00 0.00 C ATOM 809 CG ASN A 56 -0.817 -3.106 -11.579 1.00 0.00 C ATOM 810 OD1 ASN A 56 -1.998 -3.360 -11.817 1.00 0.00 O ATOM 811 ND2 ASN A 56 -0.389 -1.880 -11.306 1.00 0.00 N ATOM 0 H ASN A 56 -1.501 -4.926 -9.241 1.00 0.00 H new ATOM 0 HA ASN A 56 -1.131 -5.834 -11.273 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.153 -3.822 -11.147 1.00 0.00 H new ATOM 0 HB3 ASN A 56 0.458 -4.477 -12.616 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -1.048 -1.102 -11.287 1.00 0.00 H new ATOM 0 HD22 ASN A 56 0.599 -1.716 -11.115 1.00 0.00 H new ATOM 818 N GLY A 57 0.803 -7.475 -9.968 1.00 0.00 N ATOM 819 CA GLY A 57 1.779 -8.549 -9.949 1.00 0.00 C ATOM 820 C GLY A 57 3.142 -8.085 -9.475 1.00 0.00 C ATOM 821 O GLY A 57 4.168 -8.532 -9.988 1.00 0.00 O ATOM 0 H GLY A 57 0.101 -7.521 -9.230 1.00 0.00 H new ATOM 0 HA2 GLY A 57 1.424 -9.347 -9.298 1.00 0.00 H new ATOM 0 HA3 GLY A 57 1.870 -8.971 -10.950 1.00 0.00 H new ATOM 825 N GLN A 58 3.153 -7.186 -8.497 1.00 0.00 N ATOM 826 CA GLN A 58 4.401 -6.660 -7.957 1.00 0.00 C ATOM 827 C GLN A 58 4.331 -6.543 -6.438 1.00 0.00 C ATOM 828 O GLN A 58 3.485 -5.829 -5.898 1.00 0.00 O ATOM 829 CB GLN A 58 4.713 -5.295 -8.572 1.00 0.00 C ATOM 830 CG GLN A 58 5.411 -5.379 -9.920 1.00 0.00 C ATOM 831 CD GLN A 58 6.238 -4.147 -10.227 1.00 0.00 C ATOM 832 OE1 GLN A 58 6.685 -3.443 -9.320 1.00 0.00 O ATOM 833 NE2 GLN A 58 6.448 -3.879 -11.510 1.00 0.00 N ATOM 0 H GLN A 58 2.312 -6.806 -8.062 1.00 0.00 H new ATOM 0 HA GLN A 58 5.200 -7.356 -8.213 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.784 -4.737 -8.688 1.00 0.00 H new ATOM 0 HB3 GLN A 58 5.340 -4.730 -7.882 1.00 0.00 H new ATOM 0 HG2 GLN A 58 6.055 -6.258 -9.937 1.00 0.00 H new ATOM 0 HG3 GLN A 58 4.665 -5.516 -10.703 1.00 0.00 H new ATOM 0 HE21 GLN A 58 6.059 -4.489 -12.229 1.00 0.00 H new ATOM 0 HE22 GLN A 58 6.998 -3.063 -11.777 1.00 0.00 H new ATOM 842 N LYS A 59 5.225 -7.247 -5.753 1.00 0.00 N ATOM 843 CA LYS A 59 5.265 -7.222 -4.295 1.00 0.00 C ATOM 844 C LYS A 59 6.261 -6.180 -3.797 1.00 0.00 C ATOM 845 O LYS A 59 7.437 -6.209 -4.157 1.00 0.00 O ATOM 846 CB LYS A 59 5.640 -8.603 -3.751 1.00 0.00 C ATOM 847 CG LYS A 59 4.564 -9.653 -3.964 1.00 0.00 C ATOM 848 CD LYS A 59 4.957 -10.986 -3.350 1.00 0.00 C ATOM 849 CE LYS A 59 3.936 -12.068 -3.665 1.00 0.00 C ATOM 850 NZ LYS A 59 4.001 -12.494 -5.091 1.00 0.00 N ATOM 0 H LYS A 59 5.932 -7.842 -6.184 1.00 0.00 H new ATOM 0 HA LYS A 59 4.273 -6.953 -3.933 1.00 0.00 H new ATOM 0 HB2 LYS A 59 6.560 -8.936 -4.231 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.849 -8.520 -2.684 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.628 -9.310 -3.524 1.00 0.00 H new ATOM 0 HG3 LYS A 59 4.386 -9.781 -5.032 1.00 0.00 H new ATOM 0 HD2 LYS A 59 5.935 -11.287 -3.726 1.00 0.00 H new ATOM 0 HD3 LYS A 59 5.051 -10.876 -2.270 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.109 -12.930 -3.020 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.935 -11.699 -3.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.388 -13.322 -5.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.679 -11.715 -5.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 4.981 -12.742 -5.335 1.00 0.00 H new ATOM 864 N GLY A 60 5.782 -5.260 -2.964 1.00 0.00 N ATOM 865 CA GLY A 60 6.644 -4.223 -2.429 1.00 0.00 C ATOM 866 C GLY A 60 6.089 -3.604 -1.162 1.00 0.00 C ATOM 867 O GLY A 60 5.438 -4.281 -0.364 1.00 0.00 O ATOM 0 H GLY A 60 4.812 -5.215 -2.651 1.00 0.00 H new ATOM 0 HA2 GLY A 60 7.628 -4.644 -2.223 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.780 -3.445 -3.180 1.00 0.00 H new ATOM 871 N LEU A 61 6.346 -2.315 -0.973 1.00 0.00 N ATOM 872 CA LEU A 61 5.868 -1.604 0.208 1.00 0.00 C ATOM 873 C LEU A 61 4.869 -0.518 -0.177 1.00 0.00 C ATOM 874 O LEU A 61 4.939 0.046 -1.270 1.00 0.00 O ATOM 875 CB LEU A 61 7.044 -0.986 0.966 1.00 0.00 C ATOM 876 CG LEU A 61 7.933 -1.961 1.738 1.00 0.00 C ATOM 877 CD1 LEU A 61 9.195 -1.265 2.221 1.00 0.00 C ATOM 878 CD2 LEU A 61 7.171 -2.563 2.910 1.00 0.00 C ATOM 0 H LEU A 61 6.883 -1.740 -1.622 1.00 0.00 H new ATOM 0 HA LEU A 61 5.364 -2.322 0.855 1.00 0.00 H new ATOM 0 HB2 LEU A 61 7.666 -0.446 0.253 1.00 0.00 H new ATOM 0 HB3 LEU A 61 6.651 -0.250 1.668 1.00 0.00 H new ATOM 0 HG LEU A 61 8.224 -2.768 1.066 1.00 0.00 H new ATOM 0 HD11 LEU A 61 9.815 -1.975 2.768 1.00 0.00 H new ATOM 0 HD12 LEU A 61 9.750 -0.883 1.364 1.00 0.00 H new ATOM 0 HD13 LEU A 61 8.926 -0.437 2.877 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.819 -3.255 3.448 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.851 -1.768 3.583 1.00 0.00 H new ATOM 0 HD23 LEU A 61 6.297 -3.099 2.539 1.00 0.00 H new ATOM 890 N VAL A 62 3.940 -0.227 0.728 1.00 0.00 N ATOM 891 CA VAL A 62 2.928 0.794 0.485 1.00 0.00 C ATOM 892 C VAL A 62 2.604 1.562 1.762 1.00 0.00 C ATOM 893 O VAL A 62 2.327 0.981 2.811 1.00 0.00 O ATOM 894 CB VAL A 62 1.632 0.178 -0.074 1.00 0.00 C ATOM 895 CG1 VAL A 62 1.769 -0.094 -1.564 1.00 0.00 C ATOM 896 CG2 VAL A 62 1.280 -1.096 0.680 1.00 0.00 C ATOM 0 H VAL A 62 3.867 -0.684 1.637 1.00 0.00 H new ATOM 0 HA VAL A 62 3.342 1.481 -0.253 1.00 0.00 H new ATOM 0 HB VAL A 62 0.820 0.892 0.067 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.843 -0.529 -1.941 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.970 0.841 -2.087 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.592 -0.789 -1.733 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.362 -1.518 0.272 1.00 0.00 H new ATOM 0 HG22 VAL A 62 2.090 -1.818 0.573 1.00 0.00 H new ATOM 0 HG23 VAL A 62 1.136 -0.866 1.736 1.00 0.00 H new ATOM 906 N PRO A 63 2.638 2.900 1.672 1.00 0.00 N ATOM 907 CA PRO A 63 2.350 3.777 2.811 1.00 0.00 C ATOM 908 C PRO A 63 0.879 3.743 3.210 1.00 0.00 C ATOM 909 O PRO A 63 0.003 4.095 2.420 1.00 0.00 O ATOM 910 CB PRO A 63 2.732 5.166 2.295 1.00 0.00 C ATOM 911 CG PRO A 63 2.592 5.072 0.815 1.00 0.00 C ATOM 912 CD PRO A 63 2.961 3.659 0.453 1.00 0.00 C ATOM 0 HA PRO A 63 2.895 3.475 3.706 1.00 0.00 H new ATOM 0 HB2 PRO A 63 2.078 5.935 2.706 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.751 5.428 2.580 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.573 5.301 0.504 1.00 0.00 H new ATOM 0 HG3 PRO A 63 3.246 5.786 0.315 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.392 3.302 -0.405 1.00 0.00 H new ATOM 0 HD3 PRO A 63 4.016 3.573 0.194 1.00 0.00 H new ATOM 920 N SER A 64 0.614 3.318 4.442 1.00 0.00 N ATOM 921 CA SER A 64 -0.752 3.236 4.945 1.00 0.00 C ATOM 922 C SER A 64 -1.434 4.600 4.893 1.00 0.00 C ATOM 923 O SER A 64 -2.655 4.692 4.778 1.00 0.00 O ATOM 924 CB SER A 64 -0.759 2.703 6.379 1.00 0.00 C ATOM 925 OG SER A 64 -2.079 2.630 6.890 1.00 0.00 O ATOM 0 H SER A 64 1.327 3.025 5.110 1.00 0.00 H new ATOM 0 HA SER A 64 -1.307 2.548 4.307 1.00 0.00 H new ATOM 0 HB2 SER A 64 -0.301 1.714 6.405 1.00 0.00 H new ATOM 0 HB3 SER A 64 -0.155 3.351 7.014 1.00 0.00 H new ATOM 0 HG SER A 64 -2.056 2.285 7.807 1.00 0.00 H new ATOM 931 N ASN A 65 -0.633 5.657 4.980 1.00 0.00 N ATOM 932 CA ASN A 65 -1.158 7.018 4.944 1.00 0.00 C ATOM 933 C ASN A 65 -1.758 7.333 3.578 1.00 0.00 C ATOM 934 O ASN A 65 -2.337 8.400 3.373 1.00 0.00 O ATOM 935 CB ASN A 65 -0.051 8.022 5.272 1.00 0.00 C ATOM 936 CG ASN A 65 0.646 7.706 6.581 1.00 0.00 C ATOM 937 OD1 ASN A 65 0.189 8.103 7.653 1.00 0.00 O ATOM 938 ND2 ASN A 65 1.761 6.989 6.499 1.00 0.00 N ATOM 0 H ASN A 65 0.381 5.598 5.076 1.00 0.00 H new ATOM 0 HA ASN A 65 -1.945 7.098 5.694 1.00 0.00 H new ATOM 0 HB2 ASN A 65 0.682 8.027 4.465 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -0.476 9.024 5.323 1.00 0.00 H new ATOM 0 HD21 ASN A 65 2.275 6.746 7.346 1.00 0.00 H new ATOM 0 HD22 ASN A 65 2.103 6.681 5.589 1.00 0.00 H new ATOM 945 N PHE A 66 -1.615 6.398 2.645 1.00 0.00 N ATOM 946 CA PHE A 66 -2.143 6.576 1.297 1.00 0.00 C ATOM 947 C PHE A 66 -3.069 5.424 0.918 1.00 0.00 C ATOM 948 O PHE A 66 -3.256 5.124 -0.262 1.00 0.00 O ATOM 949 CB PHE A 66 -0.997 6.677 0.287 1.00 0.00 C ATOM 950 CG PHE A 66 -0.163 7.915 0.449 1.00 0.00 C ATOM 951 CD1 PHE A 66 0.557 8.134 1.613 1.00 0.00 C ATOM 952 CD2 PHE A 66 -0.098 8.860 -0.562 1.00 0.00 C ATOM 953 CE1 PHE A 66 1.326 9.273 1.765 1.00 0.00 C ATOM 954 CE2 PHE A 66 0.669 10.000 -0.415 1.00 0.00 C ATOM 955 CZ PHE A 66 1.381 10.207 0.750 1.00 0.00 C ATOM 0 H PHE A 66 -1.138 5.509 2.797 1.00 0.00 H new ATOM 0 HA PHE A 66 -2.718 7.502 1.279 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.356 5.801 0.388 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -1.409 6.656 -0.722 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.517 7.407 2.410 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -0.653 8.704 -1.475 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.883 9.432 2.677 1.00 0.00 H new ATOM 0 HE2 PHE A 66 0.712 10.729 -1.211 1.00 0.00 H new ATOM 0 HZ PHE A 66 1.980 11.098 0.867 1.00 0.00 H new ATOM 965 N LEU A 67 -3.645 4.780 1.928 1.00 0.00 N ATOM 966 CA LEU A 67 -4.552 3.660 1.702 1.00 0.00 C ATOM 967 C LEU A 67 -5.709 3.688 2.696 1.00 0.00 C ATOM 968 O LEU A 67 -5.630 4.340 3.737 1.00 0.00 O ATOM 969 CB LEU A 67 -3.796 2.335 1.819 1.00 0.00 C ATOM 970 CG LEU A 67 -2.379 2.319 1.247 1.00 0.00 C ATOM 971 CD1 LEU A 67 -1.622 1.091 1.730 1.00 0.00 C ATOM 972 CD2 LEU A 67 -2.417 2.359 -0.274 1.00 0.00 C ATOM 0 H LEU A 67 -3.500 5.014 2.910 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.960 3.751 0.695 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.744 2.061 2.873 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.378 1.562 1.317 1.00 0.00 H new ATOM 0 HG LEU A 67 -1.855 3.207 1.601 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.615 1.097 1.312 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.564 1.104 2.818 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.144 0.191 1.406 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.399 2.347 -0.664 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.959 1.490 -0.647 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.920 3.269 -0.602 1.00 0.00 H new ATOM 984 N GLU A 68 -6.782 2.975 2.368 1.00 0.00 N ATOM 985 CA GLU A 68 -7.954 2.917 3.233 1.00 0.00 C ATOM 986 C GLU A 68 -8.679 1.583 3.080 1.00 0.00 C ATOM 987 O GLU A 68 -9.175 1.255 2.003 1.00 0.00 O ATOM 988 CB GLU A 68 -8.910 4.068 2.911 1.00 0.00 C ATOM 989 CG GLU A 68 -10.175 4.062 3.752 1.00 0.00 C ATOM 990 CD GLU A 68 -11.179 5.107 3.304 1.00 0.00 C ATOM 991 OE1 GLU A 68 -11.861 4.875 2.284 1.00 0.00 O ATOM 992 OE2 GLU A 68 -11.281 6.156 3.973 1.00 0.00 O ATOM 0 H GLU A 68 -6.864 2.430 1.510 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.616 3.011 4.265 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -8.389 5.014 3.060 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -9.184 4.017 1.857 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -10.636 3.076 3.701 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -9.914 4.238 4.795 1.00 0.00 H new ATOM 999 N GLU A 69 -8.733 0.818 4.165 1.00 0.00 N ATOM 1000 CA GLU A 69 -9.395 -0.482 4.151 1.00 0.00 C ATOM 1001 C GLU A 69 -10.716 -0.411 3.390 1.00 0.00 C ATOM 1002 O GLU A 69 -11.628 0.321 3.775 1.00 0.00 O ATOM 1003 CB GLU A 69 -9.642 -0.968 5.580 1.00 0.00 C ATOM 1004 CG GLU A 69 -10.542 -2.190 5.660 1.00 0.00 C ATOM 1005 CD GLU A 69 -10.504 -2.854 7.023 1.00 0.00 C ATOM 1006 OE1 GLU A 69 -9.419 -2.884 7.639 1.00 0.00 O ATOM 1007 OE2 GLU A 69 -11.562 -3.345 7.473 1.00 0.00 O ATOM 0 H GLU A 69 -8.327 1.075 5.065 1.00 0.00 H new ATOM 0 HA GLU A 69 -8.740 -1.190 3.643 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -8.685 -1.201 6.046 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -10.089 -0.159 6.158 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -11.567 -1.898 5.431 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -10.239 -2.910 4.900 1.00 0.00 H new