USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 359 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 51 SER OG : rot -78:sc= 0.822 USER MOD Set 1.2: A 52 HIS :FLIP no HD1:sc= -7.93! C(o=-12!,f=-7.1!) USER MOD Set 2.1: A 26 SER OG : rot -79:sc= 1.18 USER MOD Set 2.2: A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot -82:sc= -0.952 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00402 USER MOD Single : A 20 TYR OH : rot 90:sc= -1.46 USER MOD Single : A 28 ASN : amide:sc= -3.6! C(o=-3.6!,f=-3.6!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -91:sc= 1.3 USER MOD Single : A 31 TYR OH : rot 161:sc= -7.66! USER MOD Single : A 33 ASN : amide:sc= -3.07! C(o=-3.1!,f=-16!) USER MOD Single : A 34 LYS NZ :NH3+ -130:sc= -0.0504 (180deg=-1.08) USER MOD Single : A 36 ASN : amide:sc= -9.47! C(o=-9.5!,f=-21!) USER MOD Single : A 39 ASN : amide:sc= -0.251 X(o=-0.25,f=-0.057) USER MOD Single : A 44 SER OG : rot 10:sc= -0.444! USER MOD Single : A 45 ASN : amide:sc= 0.22 X(o=0.22,f=0) USER MOD Single : A 47 THR OG1 : rot -33:sc= 0.159 USER MOD Single : A 55 LYS NZ :NH3+ -106:sc= -0.83 (180deg=-2.02!) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 5.562 5.842 -1.667 1.00 0.00 N ATOM 70 CA VAL A 6 6.030 4.605 -2.353 1.00 0.00 C ATOM 71 C VAL A 6 5.427 4.556 -3.761 1.00 0.00 C ATOM 72 O VAL A 6 4.515 5.294 -4.079 1.00 0.00 O ATOM 73 CB VAL A 6 5.600 3.374 -1.540 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.145 3.010 -1.854 1.00 0.00 C ATOM 75 CG2 VAL A 6 6.504 2.189 -1.889 1.00 0.00 C ATOM 0 HA VAL A 6 7.117 4.608 -2.431 1.00 0.00 H new ATOM 0 HB VAL A 6 5.687 3.606 -0.479 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.855 2.136 -1.271 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.497 3.848 -1.599 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.047 2.786 -2.916 1.00 0.00 H new ATOM 0 HG21 VAL A 6 6.199 1.316 -1.312 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.420 1.968 -2.953 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.538 2.438 -1.651 1.00 0.00 H new ATOM 85 N ASP A 7 5.932 3.705 -4.612 1.00 0.00 N ATOM 86 CA ASP A 7 5.387 3.629 -5.998 1.00 0.00 C ATOM 87 C ASP A 7 4.647 2.305 -6.199 1.00 0.00 C ATOM 88 O ASP A 7 4.946 1.309 -5.569 1.00 0.00 O ATOM 89 CB ASP A 7 6.539 3.722 -7.000 1.00 0.00 C ATOM 90 CG ASP A 7 5.975 3.879 -8.413 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.399 2.924 -8.909 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.127 4.950 -8.976 1.00 0.00 O ATOM 0 H ASP A 7 6.696 3.061 -4.409 1.00 0.00 H new ATOM 0 HA ASP A 7 4.692 4.454 -6.155 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.179 4.570 -6.756 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.159 2.827 -6.942 1.00 0.00 H new ATOM 97 N CYS A 8 3.679 2.288 -7.077 1.00 0.00 N ATOM 98 CA CYS A 8 2.914 1.038 -7.329 1.00 0.00 C ATOM 99 C CYS A 8 2.751 0.841 -8.838 1.00 0.00 C ATOM 100 O CYS A 8 1.651 0.742 -9.344 1.00 0.00 O ATOM 101 CB CYS A 8 1.536 1.157 -6.677 1.00 0.00 C ATOM 102 SG CYS A 8 1.737 1.638 -4.944 1.00 0.00 S ATOM 0 H CYS A 8 3.386 3.092 -7.632 1.00 0.00 H new ATOM 0 HA CYS A 8 3.447 0.185 -6.908 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.934 1.896 -7.205 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.006 0.207 -6.744 1.00 0.00 H new ATOM 107 N SER A 9 3.836 0.792 -9.564 1.00 0.00 N ATOM 108 CA SER A 9 3.735 0.609 -11.041 1.00 0.00 C ATOM 109 C SER A 9 3.729 -0.882 -11.377 1.00 0.00 C ATOM 110 O SER A 9 3.373 -1.282 -12.467 1.00 0.00 O ATOM 111 CB SER A 9 4.928 1.281 -11.721 1.00 0.00 C ATOM 112 OG SER A 9 4.899 0.988 -13.112 1.00 0.00 O ATOM 0 H SER A 9 4.785 0.871 -9.199 1.00 0.00 H new ATOM 0 HA SER A 9 2.810 1.062 -11.398 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.892 2.359 -11.563 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.860 0.926 -11.282 1.00 0.00 H new ATOM 0 HG SER A 9 5.661 1.418 -13.553 1.00 0.00 H new ATOM 118 N GLU A 10 4.115 -1.707 -10.447 1.00 0.00 N ATOM 119 CA GLU A 10 4.128 -3.175 -10.711 1.00 0.00 C ATOM 120 C GLU A 10 2.830 -3.795 -10.187 1.00 0.00 C ATOM 121 O GLU A 10 2.645 -4.995 -10.218 1.00 0.00 O ATOM 122 CB GLU A 10 5.323 -3.807 -9.996 1.00 0.00 C ATOM 123 CG GLU A 10 6.529 -2.868 -10.090 1.00 0.00 C ATOM 124 CD GLU A 10 6.848 -2.306 -8.703 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.136 -1.415 -8.270 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.797 -2.778 -8.098 1.00 0.00 O ATOM 0 H GLU A 10 4.423 -1.431 -9.515 1.00 0.00 H new ATOM 0 HA GLU A 10 4.210 -3.355 -11.783 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.077 -3.996 -8.951 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.562 -4.770 -10.447 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.392 -3.405 -10.484 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.317 -2.054 -10.784 1.00 0.00 H new ATOM 133 N TYR A 11 1.933 -2.981 -9.701 1.00 0.00 N ATOM 134 CA TYR A 11 0.655 -3.495 -9.169 1.00 0.00 C ATOM 135 C TYR A 11 -0.422 -3.391 -10.261 1.00 0.00 C ATOM 136 O TYR A 11 -0.266 -2.657 -11.217 1.00 0.00 O ATOM 137 CB TYR A 11 0.293 -2.656 -7.942 1.00 0.00 C ATOM 138 CG TYR A 11 1.320 -2.923 -6.866 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.487 -2.151 -6.818 1.00 0.00 C ATOM 140 CD2 TYR A 11 1.116 -3.940 -5.922 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.448 -2.391 -5.829 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.081 -4.180 -4.931 1.00 0.00 C ATOM 143 CZ TYR A 11 3.245 -3.404 -4.885 1.00 0.00 C ATOM 144 OH TYR A 11 4.193 -3.640 -3.911 1.00 0.00 O ATOM 0 H TYR A 11 2.040 -1.968 -9.653 1.00 0.00 H new ATOM 0 HA TYR A 11 0.733 -4.542 -8.877 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.277 -1.596 -8.198 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.705 -2.913 -7.587 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.646 -1.369 -7.545 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.217 -4.538 -5.957 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.347 -1.794 -5.794 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.925 -4.963 -4.204 1.00 0.00 H new ATOM 0 HH TYR A 11 4.908 -4.200 -4.279 1.00 0.00 H new ATOM 154 N PRO A 12 -1.461 -4.164 -10.099 1.00 0.00 N ATOM 155 CA PRO A 12 -1.626 -5.040 -8.934 1.00 0.00 C ATOM 156 C PRO A 12 -0.836 -6.338 -9.122 1.00 0.00 C ATOM 157 O PRO A 12 -0.776 -6.893 -10.201 1.00 0.00 O ATOM 158 CB PRO A 12 -3.137 -5.293 -8.892 1.00 0.00 C ATOM 159 CG PRO A 12 -3.671 -5.018 -10.322 1.00 0.00 C ATOM 160 CD PRO A 12 -2.558 -4.262 -11.077 1.00 0.00 C ATOM 0 HA PRO A 12 -1.253 -4.606 -8.006 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.350 -6.318 -8.589 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.620 -4.639 -8.166 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.916 -5.951 -10.829 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.585 -4.425 -10.286 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.247 -4.801 -11.972 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.894 -3.276 -11.399 1.00 0.00 H new ATOM 168 N LYS A 13 -0.218 -6.813 -8.075 1.00 0.00 N ATOM 169 CA LYS A 13 0.589 -8.063 -8.178 1.00 0.00 C ATOM 170 C LYS A 13 -0.224 -9.250 -7.646 1.00 0.00 C ATOM 171 O LYS A 13 -0.899 -9.130 -6.644 1.00 0.00 O ATOM 172 CB LYS A 13 1.854 -7.905 -7.337 1.00 0.00 C ATOM 173 CG LYS A 13 2.971 -7.304 -8.192 1.00 0.00 C ATOM 174 CD LYS A 13 4.256 -7.220 -7.366 1.00 0.00 C ATOM 175 CE LYS A 13 5.458 -7.539 -8.257 1.00 0.00 C ATOM 176 NZ LYS A 13 6.394 -8.441 -7.527 1.00 0.00 N ATOM 0 H LYS A 13 -0.237 -6.387 -7.148 1.00 0.00 H new ATOM 0 HA LYS A 13 0.851 -8.244 -9.220 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.654 -7.263 -6.479 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.164 -8.873 -6.945 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.135 -7.917 -9.078 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.684 -6.312 -8.539 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.361 -6.223 -6.938 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.212 -7.921 -6.533 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.124 -8.014 -9.180 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.969 -6.619 -8.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.211 -8.658 -8.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.722 -7.972 -6.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.903 -9.324 -7.279 1.00 0.00 H new ATOM 190 N PRO A 14 -0.131 -10.367 -8.331 1.00 0.00 N ATOM 191 CA PRO A 14 -0.847 -11.599 -7.943 1.00 0.00 C ATOM 192 C PRO A 14 -0.093 -12.327 -6.827 1.00 0.00 C ATOM 193 O PRO A 14 -0.356 -13.475 -6.527 1.00 0.00 O ATOM 194 CB PRO A 14 -0.856 -12.424 -9.232 1.00 0.00 C ATOM 195 CG PRO A 14 0.315 -11.900 -10.097 1.00 0.00 C ATOM 196 CD PRO A 14 0.675 -10.502 -9.566 1.00 0.00 C ATOM 0 HA PRO A 14 -1.849 -11.413 -7.555 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.733 -13.485 -9.014 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.805 -12.314 -9.756 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.172 -12.570 -10.032 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.027 -11.851 -11.147 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.741 -10.417 -9.357 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.429 -9.725 -10.290 1.00 0.00 H new ATOM 204 N ALA A 15 0.838 -11.659 -6.213 1.00 0.00 N ATOM 205 CA ALA A 15 1.620 -12.285 -5.111 1.00 0.00 C ATOM 206 C ALA A 15 2.131 -11.188 -4.177 1.00 0.00 C ATOM 207 O ALA A 15 2.765 -10.243 -4.604 1.00 0.00 O ATOM 208 CB ALA A 15 2.809 -13.051 -5.697 1.00 0.00 C ATOM 0 H ALA A 15 1.095 -10.696 -6.428 1.00 0.00 H new ATOM 0 HA ALA A 15 0.985 -12.976 -4.556 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.381 -13.509 -4.890 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.446 -13.828 -6.370 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.449 -12.363 -6.249 1.00 0.00 H new ATOM 214 N CYS A 16 1.857 -11.300 -2.907 1.00 0.00 N ATOM 215 CA CYS A 16 2.324 -10.256 -1.953 1.00 0.00 C ATOM 216 C CYS A 16 3.309 -10.872 -0.958 1.00 0.00 C ATOM 217 O CYS A 16 3.118 -11.973 -0.484 1.00 0.00 O ATOM 218 CB CYS A 16 1.124 -9.692 -1.191 1.00 0.00 C ATOM 219 SG CYS A 16 -0.042 -8.955 -2.362 1.00 0.00 S ATOM 0 H CYS A 16 1.331 -12.068 -2.489 1.00 0.00 H new ATOM 0 HA CYS A 16 2.818 -9.457 -2.506 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.635 -10.484 -0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.456 -8.943 -0.472 1.00 0.00 H new ATOM 224 N THR A 17 4.357 -10.166 -0.630 1.00 0.00 N ATOM 225 CA THR A 17 5.342 -10.713 0.343 1.00 0.00 C ATOM 226 C THR A 17 4.606 -11.086 1.629 1.00 0.00 C ATOM 227 O THR A 17 3.392 -11.086 1.681 1.00 0.00 O ATOM 228 CB THR A 17 6.400 -9.653 0.658 1.00 0.00 C ATOM 229 OG1 THR A 17 5.766 -8.394 0.836 1.00 0.00 O ATOM 230 CG2 THR A 17 7.401 -9.567 -0.493 1.00 0.00 C ATOM 0 H THR A 17 4.572 -9.237 -0.993 1.00 0.00 H new ATOM 0 HA THR A 17 5.829 -11.591 -0.081 1.00 0.00 H new ATOM 0 HB THR A 17 6.928 -9.927 1.571 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.441 -7.714 1.040 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.153 -8.811 -0.266 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.887 -10.534 -0.626 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.879 -9.294 -1.410 1.00 0.00 H new ATOM 238 N LEU A 18 5.324 -11.395 2.669 1.00 0.00 N ATOM 239 CA LEU A 18 4.648 -11.754 3.944 1.00 0.00 C ATOM 240 C LEU A 18 5.108 -10.805 5.050 1.00 0.00 C ATOM 241 O LEU A 18 4.398 -10.573 6.008 1.00 0.00 O ATOM 242 CB LEU A 18 4.985 -13.197 4.326 1.00 0.00 C ATOM 243 CG LEU A 18 6.487 -13.434 4.170 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.045 -14.034 5.461 1.00 0.00 C ATOM 245 CD2 LEU A 18 6.730 -14.404 3.012 1.00 0.00 C ATOM 0 H LEU A 18 6.344 -11.415 2.693 1.00 0.00 H new ATOM 0 HA LEU A 18 3.569 -11.665 3.816 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.681 -13.391 5.355 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.430 -13.890 3.693 1.00 0.00 H new ATOM 0 HG LEU A 18 6.986 -12.487 3.964 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.116 -14.203 5.350 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.870 -13.345 6.288 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.547 -14.982 5.667 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.801 -14.575 2.899 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.232 -15.351 3.220 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.331 -13.979 2.091 1.00 0.00 H new ATOM 257 N GLU A 19 6.282 -10.241 4.926 1.00 0.00 N ATOM 258 CA GLU A 19 6.761 -9.302 5.966 1.00 0.00 C ATOM 259 C GLU A 19 5.627 -8.354 6.311 1.00 0.00 C ATOM 260 O GLU A 19 5.069 -7.695 5.456 1.00 0.00 O ATOM 261 CB GLU A 19 7.946 -8.510 5.434 1.00 0.00 C ATOM 262 CG GLU A 19 9.175 -9.410 5.428 1.00 0.00 C ATOM 263 CD GLU A 19 9.835 -9.350 4.051 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.464 -10.150 3.207 1.00 0.00 O ATOM 265 OE2 GLU A 19 10.691 -8.505 3.862 1.00 0.00 O ATOM 0 H GLU A 19 6.924 -10.394 4.148 1.00 0.00 H new ATOM 0 HA GLU A 19 7.075 -9.852 6.853 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.737 -8.149 4.427 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.124 -7.633 6.056 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.879 -9.090 6.196 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.891 -10.435 5.664 1.00 0.00 H new ATOM 272 N TYR A 20 5.266 -8.297 7.548 1.00 0.00 N ATOM 273 CA TYR A 20 4.143 -7.405 7.934 1.00 0.00 C ATOM 274 C TYR A 20 4.635 -5.986 8.149 1.00 0.00 C ATOM 275 O TYR A 20 5.238 -5.645 9.146 1.00 0.00 O ATOM 276 CB TYR A 20 3.455 -7.911 9.191 1.00 0.00 C ATOM 277 CG TYR A 20 2.235 -7.062 9.477 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.375 -6.688 8.431 1.00 0.00 C ATOM 279 CD2 TYR A 20 1.960 -6.652 10.786 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.241 -5.904 8.699 1.00 0.00 C ATOM 281 CE2 TYR A 20 0.829 -5.869 11.053 1.00 0.00 C ATOM 282 CZ TYR A 20 -0.029 -5.496 10.010 1.00 0.00 C ATOM 283 OH TYR A 20 -1.143 -4.725 10.277 1.00 0.00 O ATOM 0 H TYR A 20 5.693 -8.824 8.310 1.00 0.00 H new ATOM 0 HA TYR A 20 3.420 -7.407 7.118 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.164 -8.954 9.064 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.143 -7.873 10.035 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.586 -7.004 7.420 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.620 -6.939 11.591 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.421 -5.617 7.895 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.618 -5.553 12.064 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.905 -5.309 10.475 1.00 0.00 H new ATOM 293 N ARG A 21 4.328 -5.167 7.207 1.00 0.00 N ATOM 294 CA ARG A 21 4.693 -3.727 7.264 1.00 0.00 C ATOM 295 C ARG A 21 3.460 -2.968 6.787 1.00 0.00 C ATOM 296 O ARG A 21 3.411 -2.521 5.664 1.00 0.00 O ATOM 297 CB ARG A 21 5.874 -3.444 6.332 1.00 0.00 C ATOM 298 CG ARG A 21 6.917 -4.554 6.476 1.00 0.00 C ATOM 299 CD ARG A 21 8.320 -3.946 6.421 1.00 0.00 C ATOM 300 NE ARG A 21 8.731 -3.521 7.789 1.00 0.00 N ATOM 301 CZ ARG A 21 9.932 -3.052 7.996 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.650 -2.628 6.991 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.413 -3.007 9.207 1.00 0.00 N ATOM 0 H ARG A 21 3.820 -5.437 6.365 1.00 0.00 H new ATOM 0 HA ARG A 21 4.989 -3.428 8.269 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.530 -3.386 5.299 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.319 -2.479 6.575 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.774 -5.081 7.419 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.795 -5.288 5.679 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.028 -4.674 6.027 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.331 -3.092 5.744 1.00 0.00 H new ATOM 0 HE ARG A 21 8.073 -3.597 8.565 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.273 -2.663 6.044 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.588 -2.262 7.153 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.851 -3.338 9.991 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.351 -2.641 9.370 1.00 0.00 H new ATOM 317 N PRO A 22 2.484 -2.900 7.659 1.00 0.00 N ATOM 318 CA PRO A 22 1.171 -2.284 7.369 1.00 0.00 C ATOM 319 C PRO A 22 1.240 -0.822 7.014 1.00 0.00 C ATOM 320 O PRO A 22 1.629 -0.019 7.806 1.00 0.00 O ATOM 321 CB PRO A 22 0.385 -2.465 8.678 1.00 0.00 C ATOM 322 CG PRO A 22 1.429 -2.739 9.775 1.00 0.00 C ATOM 323 CD PRO A 22 2.628 -3.375 9.053 1.00 0.00 C ATOM 0 HA PRO A 22 0.717 -2.753 6.496 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.196 -1.572 8.909 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.320 -3.292 8.597 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.719 -1.817 10.280 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.030 -3.408 10.538 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.574 -3.056 9.490 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.600 -4.463 9.111 1.00 0.00 H new ATOM 331 N LEU A 23 0.811 -0.454 5.844 1.00 0.00 N ATOM 332 CA LEU A 23 0.803 0.977 5.519 1.00 0.00 C ATOM 333 C LEU A 23 -0.658 1.439 5.681 1.00 0.00 C ATOM 334 O LEU A 23 -1.562 0.639 5.591 1.00 0.00 O ATOM 335 CB LEU A 23 1.327 1.138 4.093 1.00 0.00 C ATOM 336 CG LEU A 23 2.724 0.530 4.026 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.655 -0.808 3.301 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.661 1.459 3.272 1.00 0.00 C ATOM 0 H LEU A 23 0.471 -1.079 5.113 1.00 0.00 H new ATOM 0 HA LEU A 23 1.440 1.582 6.164 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.662 0.642 3.386 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.358 2.192 3.816 1.00 0.00 H new ATOM 0 HG LEU A 23 3.100 0.386 5.039 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.652 -1.246 3.251 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.989 -1.481 3.842 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.274 -0.655 2.291 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.656 1.016 3.230 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.287 1.609 2.259 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.713 2.419 3.786 1.00 0.00 H new ATOM 350 N CYS A 24 -0.920 2.690 5.952 1.00 0.00 N ATOM 351 CA CYS A 24 -2.352 3.111 6.130 1.00 0.00 C ATOM 352 C CYS A 24 -2.743 4.078 5.020 1.00 0.00 C ATOM 353 O CYS A 24 -1.959 4.902 4.624 1.00 0.00 O ATOM 354 CB CYS A 24 -2.541 3.793 7.482 1.00 0.00 C ATOM 355 SG CYS A 24 -3.838 2.924 8.399 1.00 0.00 S ATOM 0 H CYS A 24 -0.225 3.429 6.057 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.985 2.224 6.087 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.608 3.780 8.045 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.814 4.839 7.342 1.00 0.00 H new ATOM 360 N GLY A 25 -3.943 3.958 4.501 1.00 0.00 N ATOM 361 CA GLY A 25 -4.388 4.845 3.380 1.00 0.00 C ATOM 362 C GLY A 25 -5.298 5.984 3.823 1.00 0.00 C ATOM 363 O GLY A 25 -5.863 5.985 4.898 1.00 0.00 O ATOM 0 H GLY A 25 -4.638 3.278 4.809 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.509 5.264 2.889 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.911 4.242 2.637 1.00 0.00 H new ATOM 367 N SER A 26 -5.405 6.975 2.970 1.00 0.00 N ATOM 368 CA SER A 26 -6.240 8.174 3.265 1.00 0.00 C ATOM 369 C SER A 26 -7.706 7.760 3.419 1.00 0.00 C ATOM 370 O SER A 26 -8.422 8.284 4.250 1.00 0.00 O ATOM 371 CB SER A 26 -6.111 9.179 2.111 1.00 0.00 C ATOM 372 OG SER A 26 -5.450 8.562 1.013 1.00 0.00 O ATOM 0 H SER A 26 -4.937 7.000 2.064 1.00 0.00 H new ATOM 0 HA SER A 26 -5.898 8.633 4.192 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.098 9.526 1.806 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.552 10.055 2.439 1.00 0.00 H new ATOM 0 HG SER A 26 -4.485 8.543 1.181 1.00 0.00 H new ATOM 378 N ASP A 27 -8.159 6.821 2.632 1.00 0.00 N ATOM 379 CA ASP A 27 -9.579 6.376 2.747 1.00 0.00 C ATOM 380 C ASP A 27 -9.835 5.865 4.168 1.00 0.00 C ATOM 381 O ASP A 27 -10.966 5.681 4.574 1.00 0.00 O ATOM 382 CB ASP A 27 -9.853 5.258 1.735 1.00 0.00 C ATOM 383 CG ASP A 27 -9.247 3.946 2.236 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.031 3.848 2.263 1.00 0.00 O ATOM 385 OD2 ASP A 27 -10.012 3.061 2.586 1.00 0.00 O ATOM 0 H ASP A 27 -7.610 6.344 1.917 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.243 7.215 2.538 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.927 5.141 1.590 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.427 5.519 0.766 1.00 0.00 H new ATOM 390 N ASN A 28 -8.781 5.637 4.912 1.00 0.00 N ATOM 391 CA ASN A 28 -8.899 5.141 6.311 1.00 0.00 C ATOM 392 C ASN A 28 -8.856 3.618 6.318 1.00 0.00 C ATOM 393 O ASN A 28 -9.128 2.983 7.318 1.00 0.00 O ATOM 394 CB ASN A 28 -10.195 5.631 6.955 1.00 0.00 C ATOM 395 CG ASN A 28 -10.402 7.111 6.626 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.495 7.908 6.762 1.00 0.00 O ATOM 397 ND2 ASN A 28 -11.566 7.513 6.196 1.00 0.00 N ATOM 0 H ASN A 28 -7.822 5.779 4.596 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.063 5.531 6.891 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.039 5.045 6.590 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.152 5.490 8.035 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.715 8.497 5.974 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.327 6.843 6.082 1.00 0.00 H new ATOM 404 N LYS A 29 -8.489 3.026 5.217 1.00 0.00 N ATOM 405 CA LYS A 29 -8.397 1.554 5.167 1.00 0.00 C ATOM 406 C LYS A 29 -6.934 1.173 5.345 1.00 0.00 C ATOM 407 O LYS A 29 -6.060 1.687 4.677 1.00 0.00 O ATOM 408 CB LYS A 29 -8.909 1.054 3.820 1.00 0.00 C ATOM 409 CG LYS A 29 -8.441 -0.377 3.597 1.00 0.00 C ATOM 410 CD LYS A 29 -9.108 -0.944 2.341 1.00 0.00 C ATOM 411 CE LYS A 29 -8.662 -0.140 1.117 1.00 0.00 C ATOM 412 NZ LYS A 29 -8.973 -0.908 -0.122 1.00 0.00 N ATOM 0 H LYS A 29 -8.249 3.506 4.350 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.002 1.103 5.954 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.998 1.100 3.793 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.543 1.696 3.019 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.357 -0.403 3.489 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.690 -0.991 4.462 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.841 -1.993 2.217 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.192 -0.901 2.442 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.170 0.824 1.097 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.593 0.064 1.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.670 -0.362 -0.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.469 -1.818 -0.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.997 -1.081 -0.175 1.00 0.00 H new ATOM 426 N THR A 30 -6.661 0.290 6.250 1.00 0.00 N ATOM 427 CA THR A 30 -5.250 -0.109 6.485 1.00 0.00 C ATOM 428 C THR A 30 -4.878 -1.260 5.562 1.00 0.00 C ATOM 429 O THR A 30 -5.557 -2.265 5.495 1.00 0.00 O ATOM 430 CB THR A 30 -5.069 -0.558 7.938 1.00 0.00 C ATOM 431 OG1 THR A 30 -5.393 0.517 8.807 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.615 -0.988 8.166 1.00 0.00 C ATOM 0 H THR A 30 -7.351 -0.176 6.840 1.00 0.00 H new ATOM 0 HA THR A 30 -4.606 0.747 6.283 1.00 0.00 H new ATOM 0 HB THR A 30 -5.728 -1.401 8.144 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.585 1.038 8.998 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.488 -1.307 9.200 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.371 -1.815 7.499 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.951 -0.148 7.961 1.00 0.00 H new ATOM 440 N TYR A 31 -3.786 -1.133 4.869 1.00 0.00 N ATOM 441 CA TYR A 31 -3.355 -2.230 3.976 1.00 0.00 C ATOM 442 C TYR A 31 -2.314 -3.065 4.742 1.00 0.00 C ATOM 443 O TYR A 31 -1.420 -2.533 5.374 1.00 0.00 O ATOM 444 CB TYR A 31 -2.779 -1.675 2.668 1.00 0.00 C ATOM 445 CG TYR A 31 -2.706 -0.167 2.676 1.00 0.00 C ATOM 446 CD1 TYR A 31 -3.758 0.649 2.213 1.00 0.00 C ATOM 447 CD2 TYR A 31 -1.538 0.400 3.087 1.00 0.00 C ATOM 448 CE1 TYR A 31 -3.595 2.038 2.169 1.00 0.00 C ATOM 449 CE2 TYR A 31 -1.377 1.789 3.059 1.00 0.00 C ATOM 450 CZ TYR A 31 -2.396 2.604 2.597 1.00 0.00 C ATOM 451 OH TYR A 31 -2.195 3.960 2.530 1.00 0.00 O ATOM 0 H TYR A 31 -3.175 -0.316 4.884 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.203 -2.856 3.699 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.782 -2.085 2.508 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.396 -2.003 1.832 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.688 0.203 1.893 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.731 -0.227 3.437 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.394 2.668 1.805 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.451 2.229 3.400 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.462 4.212 3.130 1.00 0.00 H new ATOM 461 N GLY A 32 -2.468 -4.369 4.737 1.00 0.00 N ATOM 462 CA GLY A 32 -1.550 -5.253 5.516 1.00 0.00 C ATOM 463 C GLY A 32 -0.086 -4.857 5.339 1.00 0.00 C ATOM 464 O GLY A 32 0.686 -4.897 6.277 1.00 0.00 O ATOM 0 H GLY A 32 -3.198 -4.860 4.221 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.813 -5.207 6.573 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.687 -6.287 5.199 1.00 0.00 H new ATOM 468 N ASN A 33 0.324 -4.493 4.163 1.00 0.00 N ATOM 469 CA ASN A 33 1.746 -4.127 3.985 1.00 0.00 C ATOM 470 C ASN A 33 1.942 -3.406 2.665 1.00 0.00 C ATOM 471 O ASN A 33 1.030 -2.820 2.123 1.00 0.00 O ATOM 472 CB ASN A 33 2.607 -5.393 4.020 1.00 0.00 C ATOM 473 CG ASN A 33 2.276 -6.272 2.811 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.852 -5.784 1.786 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.456 -7.559 2.886 1.00 0.00 N ATOM 0 H ASN A 33 -0.257 -4.434 3.327 1.00 0.00 H new ATOM 0 HA ASN A 33 2.046 -3.461 4.794 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.664 -5.127 4.010 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.425 -5.943 4.943 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.240 -8.152 2.084 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.813 -7.975 3.746 1.00 0.00 H new ATOM 482 N LYS A 34 3.138 -3.424 2.156 1.00 0.00 N ATOM 483 CA LYS A 34 3.396 -2.714 0.885 1.00 0.00 C ATOM 484 C LYS A 34 2.469 -3.262 -0.203 1.00 0.00 C ATOM 485 O LYS A 34 1.798 -2.520 -0.872 1.00 0.00 O ATOM 486 CB LYS A 34 4.864 -2.886 0.476 1.00 0.00 C ATOM 487 CG LYS A 34 5.074 -4.252 -0.184 1.00 0.00 C ATOM 488 CD LYS A 34 6.552 -4.423 -0.539 1.00 0.00 C ATOM 489 CE LYS A 34 6.832 -3.756 -1.888 1.00 0.00 C ATOM 490 NZ LYS A 34 7.361 -2.382 -1.663 1.00 0.00 N ATOM 0 H LYS A 34 3.943 -3.898 2.565 1.00 0.00 H new ATOM 0 HA LYS A 34 3.198 -1.650 1.017 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.152 -2.093 -0.214 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.506 -2.795 1.352 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.756 -5.047 0.491 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.461 -4.332 -1.082 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.177 -3.978 0.235 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.806 -5.482 -0.585 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.552 -4.346 -2.455 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.918 -3.713 -2.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.827 -1.705 -2.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.260 -2.131 -0.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.366 -2.349 -1.928 1.00 0.00 H new ATOM 504 N CYS A 35 2.420 -4.554 -0.388 1.00 0.00 N ATOM 505 CA CYS A 35 1.527 -5.112 -1.432 1.00 0.00 C ATOM 506 C CYS A 35 0.081 -4.747 -1.104 1.00 0.00 C ATOM 507 O CYS A 35 -0.587 -4.086 -1.869 1.00 0.00 O ATOM 508 CB CYS A 35 1.677 -6.632 -1.481 1.00 0.00 C ATOM 509 SG CYS A 35 0.879 -7.267 -2.976 1.00 0.00 S ATOM 0 H CYS A 35 2.959 -5.241 0.139 1.00 0.00 H new ATOM 0 HA CYS A 35 1.797 -4.697 -2.403 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.732 -6.905 -1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.227 -7.082 -0.596 1.00 0.00 H new ATOM 514 N ASN A 36 -0.409 -5.167 0.030 1.00 0.00 N ATOM 515 CA ASN A 36 -1.814 -4.828 0.396 1.00 0.00 C ATOM 516 C ASN A 36 -2.031 -3.331 0.187 1.00 0.00 C ATOM 517 O ASN A 36 -3.144 -2.877 0.007 1.00 0.00 O ATOM 518 CB ASN A 36 -2.085 -5.165 1.870 1.00 0.00 C ATOM 519 CG ASN A 36 -1.276 -6.399 2.289 1.00 0.00 C ATOM 520 OD1 ASN A 36 -0.774 -6.476 3.388 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.134 -7.375 1.450 1.00 0.00 N ATOM 0 H ASN A 36 0.099 -5.727 0.715 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.492 -5.408 -0.231 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.819 -4.316 2.500 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.149 -5.351 2.018 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.601 -8.203 1.716 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -1.555 -7.316 0.523 1.00 0.00 H new ATOM 528 N PHE A 37 -0.979 -2.554 0.220 1.00 0.00 N ATOM 529 CA PHE A 37 -1.145 -1.086 0.040 1.00 0.00 C ATOM 530 C PHE A 37 -1.274 -0.738 -1.437 1.00 0.00 C ATOM 531 O PHE A 37 -2.282 -0.248 -1.898 1.00 0.00 O ATOM 532 CB PHE A 37 0.053 -0.319 0.623 1.00 0.00 C ATOM 533 CG PHE A 37 -0.097 1.124 0.237 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.358 1.689 0.276 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.999 1.878 -0.161 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.554 3.023 -0.074 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.821 3.224 -0.523 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.463 3.799 -0.478 1.00 0.00 C ATOM 0 H PHE A 37 -0.020 -2.872 0.363 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.052 -0.794 0.569 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.083 -0.424 1.708 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.989 -0.723 0.238 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.202 1.089 0.582 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.982 1.433 -0.192 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.543 3.455 -0.034 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.668 3.817 -0.835 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.605 4.833 -0.754 1.00 0.00 H new ATOM 548 N CYS A 38 -0.240 -0.959 -2.162 1.00 0.00 N ATOM 549 CA CYS A 38 -0.252 -0.641 -3.610 1.00 0.00 C ATOM 550 C CYS A 38 -1.496 -1.254 -4.237 1.00 0.00 C ATOM 551 O CYS A 38 -1.966 -0.802 -5.253 1.00 0.00 O ATOM 552 CB CYS A 38 1.000 -1.205 -4.274 1.00 0.00 C ATOM 553 SG CYS A 38 2.370 -0.050 -4.035 1.00 0.00 S ATOM 0 H CYS A 38 0.635 -1.354 -1.816 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.265 0.440 -3.752 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.248 -2.176 -3.845 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.823 -1.363 -5.338 1.00 0.00 H new ATOM 558 N ASN A 39 -2.053 -2.263 -3.622 1.00 0.00 N ATOM 559 CA ASN A 39 -3.289 -2.870 -4.165 1.00 0.00 C ATOM 560 C ASN A 39 -4.436 -1.932 -3.807 1.00 0.00 C ATOM 561 O ASN A 39 -5.311 -1.670 -4.598 1.00 0.00 O ATOM 562 CB ASN A 39 -3.504 -4.237 -3.522 1.00 0.00 C ATOM 563 CG ASN A 39 -2.863 -5.308 -4.390 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.340 -5.604 -5.467 1.00 0.00 O ATOM 565 ND2 ASN A 39 -1.792 -5.905 -3.966 1.00 0.00 N ATOM 0 H ASN A 39 -1.700 -2.690 -2.765 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.227 -3.007 -5.245 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.069 -4.254 -2.523 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.570 -4.435 -3.409 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.349 -6.624 -4.537 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.393 -5.655 -3.061 1.00 0.00 H new ATOM 572 N ALA A 40 -4.407 -1.396 -2.619 1.00 0.00 N ATOM 573 CA ALA A 40 -5.459 -0.432 -2.205 1.00 0.00 C ATOM 574 C ALA A 40 -5.441 0.731 -3.196 1.00 0.00 C ATOM 575 O ALA A 40 -6.418 1.431 -3.379 1.00 0.00 O ATOM 576 CB ALA A 40 -5.138 0.087 -0.794 1.00 0.00 C ATOM 0 H ALA A 40 -3.695 -1.587 -1.914 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.440 -0.907 -2.195 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.906 0.795 -0.483 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.112 -0.750 -0.096 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.168 0.584 -0.801 1.00 0.00 H new ATOM 582 N VAL A 41 -4.325 0.927 -3.844 1.00 0.00 N ATOM 583 CA VAL A 41 -4.202 2.026 -4.841 1.00 0.00 C ATOM 584 C VAL A 41 -4.749 1.539 -6.181 1.00 0.00 C ATOM 585 O VAL A 41 -5.599 2.157 -6.784 1.00 0.00 O ATOM 586 CB VAL A 41 -2.720 2.384 -4.995 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.548 3.461 -6.070 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.187 2.901 -3.660 1.00 0.00 C ATOM 0 H VAL A 41 -3.483 0.364 -3.722 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.762 2.902 -4.513 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.164 1.496 -5.294 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.491 3.708 -6.172 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.927 3.089 -7.022 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.103 4.354 -5.783 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.133 3.157 -3.764 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.748 3.787 -3.363 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.299 2.128 -2.900 1.00 0.00 H new ATOM 598 N VAL A 42 -4.258 0.428 -6.641 1.00 0.00 N ATOM 599 CA VAL A 42 -4.724 -0.130 -7.937 1.00 0.00 C ATOM 600 C VAL A 42 -6.196 -0.540 -7.822 1.00 0.00 C ATOM 601 O VAL A 42 -6.852 -0.811 -8.808 1.00 0.00 O ATOM 602 CB VAL A 42 -3.867 -1.356 -8.277 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.399 -1.043 -7.994 1.00 0.00 C ATOM 604 CG2 VAL A 42 -4.290 -2.545 -7.412 1.00 0.00 C ATOM 0 H VAL A 42 -3.544 -0.126 -6.168 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.628 0.619 -8.723 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.003 -1.602 -9.330 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.788 -1.913 -8.235 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.083 -0.197 -8.605 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.277 -0.795 -6.940 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.677 -3.411 -7.660 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.157 -2.295 -6.359 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.338 -2.777 -7.600 1.00 0.00 H new ATOM 614 N GLU A 43 -6.720 -0.586 -6.628 1.00 0.00 N ATOM 615 CA GLU A 43 -8.144 -0.977 -6.452 1.00 0.00 C ATOM 616 C GLU A 43 -9.015 0.276 -6.423 1.00 0.00 C ATOM 617 O GLU A 43 -10.213 0.216 -6.616 1.00 0.00 O ATOM 618 CB GLU A 43 -8.306 -1.760 -5.146 1.00 0.00 C ATOM 619 CG GLU A 43 -9.298 -2.903 -5.361 1.00 0.00 C ATOM 620 CD GLU A 43 -10.448 -2.780 -4.360 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.171 -2.524 -3.200 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.585 -2.944 -4.770 1.00 0.00 O ATOM 0 H GLU A 43 -6.221 -0.369 -5.766 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.454 -1.609 -7.284 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.343 -2.155 -4.824 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.660 -1.100 -4.354 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.685 -2.875 -6.380 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.795 -3.862 -5.237 1.00 0.00 H new ATOM 629 N SER A 44 -8.425 1.412 -6.169 1.00 0.00 N ATOM 630 CA SER A 44 -9.230 2.665 -6.114 1.00 0.00 C ATOM 631 C SER A 44 -8.928 3.533 -7.340 1.00 0.00 C ATOM 632 O SER A 44 -9.108 4.734 -7.321 1.00 0.00 O ATOM 633 CB SER A 44 -8.876 3.431 -4.837 1.00 0.00 C ATOM 634 OG SER A 44 -9.174 4.810 -5.013 1.00 0.00 O ATOM 0 H SER A 44 -7.426 1.527 -5.998 1.00 0.00 H new ATOM 0 HA SER A 44 -10.291 2.417 -6.111 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.438 3.031 -3.993 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.819 3.303 -4.605 1.00 0.00 H new ATOM 0 HG SER A 44 -9.683 4.931 -5.841 1.00 0.00 H new ATOM 640 N ASN A 45 -8.454 2.936 -8.401 1.00 0.00 N ATOM 641 CA ASN A 45 -8.123 3.725 -9.623 1.00 0.00 C ATOM 642 C ASN A 45 -6.767 4.408 -9.425 1.00 0.00 C ATOM 643 O ASN A 45 -6.242 5.050 -10.312 1.00 0.00 O ATOM 644 CB ASN A 45 -9.197 4.786 -9.875 1.00 0.00 C ATOM 645 CG ASN A 45 -9.548 4.814 -11.363 1.00 0.00 C ATOM 646 OD1 ASN A 45 -10.693 4.640 -11.733 1.00 0.00 O ATOM 647 ND2 ASN A 45 -8.605 5.027 -12.236 1.00 0.00 N ATOM 0 H ASN A 45 -8.281 1.933 -8.474 1.00 0.00 H new ATOM 0 HA ASN A 45 -8.081 3.056 -10.482 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.087 4.565 -9.285 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.838 5.765 -9.557 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.827 5.048 -13.231 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.645 5.173 -11.924 1.00 0.00 H new ATOM 654 N GLY A 46 -6.202 4.260 -8.261 1.00 0.00 N ATOM 655 CA GLY A 46 -4.880 4.876 -7.967 1.00 0.00 C ATOM 656 C GLY A 46 -5.064 6.311 -7.474 1.00 0.00 C ATOM 657 O GLY A 46 -4.116 7.059 -7.351 1.00 0.00 O ATOM 0 H GLY A 46 -6.607 3.730 -7.489 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.357 4.289 -7.212 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.260 4.868 -8.863 1.00 0.00 H new ATOM 661 N THR A 47 -6.273 6.698 -7.174 1.00 0.00 N ATOM 662 CA THR A 47 -6.502 8.081 -6.670 1.00 0.00 C ATOM 663 C THR A 47 -6.277 8.099 -5.160 1.00 0.00 C ATOM 664 O THR A 47 -6.288 9.139 -4.533 1.00 0.00 O ATOM 665 CB THR A 47 -7.935 8.518 -6.984 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.072 9.909 -6.726 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.915 7.736 -6.108 1.00 0.00 C ATOM 0 H THR A 47 -7.109 6.119 -7.256 1.00 0.00 H new ATOM 0 HA THR A 47 -5.810 8.769 -7.156 1.00 0.00 H new ATOM 0 HB THR A 47 -8.153 8.319 -8.033 1.00 0.00 H new ATOM 0 HG1 THR A 47 -7.499 10.160 -5.971 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.934 8.049 -6.334 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.810 6.670 -6.308 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.700 7.931 -5.057 1.00 0.00 H new ATOM 675 N LEU A 48 -6.059 6.954 -4.571 1.00 0.00 N ATOM 676 CA LEU A 48 -5.821 6.896 -3.124 1.00 0.00 C ATOM 677 C LEU A 48 -4.365 7.281 -2.865 1.00 0.00 C ATOM 678 O LEU A 48 -3.497 7.054 -3.686 1.00 0.00 O ATOM 679 CB LEU A 48 -6.097 5.459 -2.671 1.00 0.00 C ATOM 680 CG LEU A 48 -5.185 5.071 -1.513 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.996 4.319 -0.481 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.052 4.187 -2.031 1.00 0.00 C ATOM 0 H LEU A 48 -6.038 6.052 -5.048 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.467 7.580 -2.573 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.139 5.363 -2.367 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.944 4.774 -3.505 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.757 5.965 -1.059 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.353 4.037 0.352 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.802 4.956 -0.117 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.418 3.422 -0.933 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.400 3.909 -1.203 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.470 3.287 -2.481 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.477 4.733 -2.779 1.00 0.00 H new ATOM 694 N THR A 49 -4.088 7.844 -1.729 1.00 0.00 N ATOM 695 CA THR A 49 -2.690 8.217 -1.421 1.00 0.00 C ATOM 696 C THR A 49 -2.266 7.558 -0.129 1.00 0.00 C ATOM 697 O THR A 49 -3.027 7.430 0.812 1.00 0.00 O ATOM 698 CB THR A 49 -2.576 9.726 -1.277 1.00 0.00 C ATOM 699 OG1 THR A 49 -2.951 10.109 0.039 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.502 10.377 -2.286 1.00 0.00 C ATOM 0 H THR A 49 -4.769 8.061 -1.002 1.00 0.00 H new ATOM 0 HA THR A 49 -2.044 7.884 -2.233 1.00 0.00 H new ATOM 0 HB THR A 49 -1.549 10.044 -1.457 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.876 11.082 0.131 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.433 11.461 -2.197 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.212 10.077 -3.293 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.528 10.062 -2.095 1.00 0.00 H new ATOM 708 N LEU A 50 -1.046 7.150 -0.085 1.00 0.00 N ATOM 709 CA LEU A 50 -0.519 6.504 1.127 1.00 0.00 C ATOM 710 C LEU A 50 -0.686 7.475 2.300 1.00 0.00 C ATOM 711 O LEU A 50 -0.181 8.580 2.283 1.00 0.00 O ATOM 712 CB LEU A 50 0.960 6.213 0.897 1.00 0.00 C ATOM 713 CG LEU A 50 1.652 5.834 2.203 1.00 0.00 C ATOM 714 CD1 LEU A 50 1.598 4.318 2.385 1.00 0.00 C ATOM 715 CD2 LEU A 50 3.103 6.289 2.120 1.00 0.00 C ATOM 0 H LEU A 50 -0.378 7.238 -0.851 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.048 5.576 1.347 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.067 5.403 0.176 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.444 7.089 0.466 1.00 0.00 H new ATOM 0 HG LEU A 50 1.156 6.310 3.049 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.092 4.046 3.318 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.558 3.992 2.416 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.105 3.833 1.551 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.619 6.029 3.044 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.592 5.796 1.280 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.138 7.369 1.977 1.00 0.00 H new ATOM 727 N SER A 51 -1.396 7.076 3.308 1.00 0.00 N ATOM 728 CA SER A 51 -1.612 7.973 4.481 1.00 0.00 C ATOM 729 C SER A 51 -0.367 7.994 5.330 1.00 0.00 C ATOM 730 O SER A 51 -0.099 8.942 6.037 1.00 0.00 O ATOM 731 CB SER A 51 -2.800 7.452 5.296 1.00 0.00 C ATOM 732 OG SER A 51 -3.216 8.439 6.229 1.00 0.00 O ATOM 0 H SER A 51 -1.842 6.161 3.376 1.00 0.00 H new ATOM 0 HA SER A 51 -1.826 8.987 4.143 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.625 7.197 4.631 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.520 6.538 5.820 1.00 0.00 H new ATOM 0 HG SER A 51 -2.605 8.443 6.995 1.00 0.00 H new ATOM 738 N HIS A 52 0.402 6.965 5.228 1.00 0.00 N ATOM 739 CA HIS A 52 1.670 6.885 6.009 1.00 0.00 C ATOM 740 C HIS A 52 2.060 5.421 6.192 1.00 0.00 C ATOM 741 O HIS A 52 1.430 4.528 5.668 1.00 0.00 O ATOM 742 CB HIS A 52 1.485 7.517 7.394 1.00 0.00 C ATOM 743 CG HIS A 52 0.215 7.007 8.018 1.00 0.00 C ATOM 744 ND1 HIS A 52 -1.086 7.451 7.971 1.00 0.00 N flip ATOM 745 CD2 HIS A 52 0.201 5.879 8.823 1.00 0.00 C flip ATOM 746 CE1 HIS A 52 -1.893 6.611 8.737 1.00 0.00 C flip ATOM 747 NE2 HIS A 52 -1.064 5.680 9.227 1.00 0.00 N flip ATOM 0 H HIS A 52 0.213 6.159 4.632 1.00 0.00 H new ATOM 0 HA HIS A 52 2.448 7.422 5.466 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.336 7.277 8.031 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.448 8.603 7.307 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.055 5.269 9.079 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.957 6.693 8.900 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -1.358 4.914 9.833 1.00 0.00 H new ATOM 755 N PHE A 53 3.097 5.172 6.939 1.00 0.00 N ATOM 756 CA PHE A 53 3.531 3.769 7.173 1.00 0.00 C ATOM 757 C PHE A 53 2.902 3.245 8.468 1.00 0.00 C ATOM 758 O PHE A 53 2.539 3.996 9.349 1.00 0.00 O ATOM 759 CB PHE A 53 5.053 3.725 7.287 1.00 0.00 C ATOM 760 CG PHE A 53 5.652 4.044 5.942 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.528 5.332 5.416 1.00 0.00 C ATOM 762 CD2 PHE A 53 6.324 3.051 5.219 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.076 5.632 4.166 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.872 3.350 3.966 1.00 0.00 C ATOM 765 CZ PHE A 53 6.749 4.642 3.440 1.00 0.00 C ATOM 0 H PHE A 53 3.665 5.883 7.399 1.00 0.00 H new ATOM 0 HA PHE A 53 3.209 3.144 6.340 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.396 4.443 8.032 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.378 2.739 7.620 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.009 6.096 5.975 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.419 2.056 5.627 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.980 6.628 3.760 1.00 0.00 H new ATOM 0 HE2 PHE A 53 7.389 2.585 3.406 1.00 0.00 H new ATOM 0 HZ PHE A 53 7.173 4.875 2.474 1.00 0.00 H new ATOM 775 N GLY A 54 2.778 1.954 8.582 1.00 0.00 N ATOM 776 CA GLY A 54 2.174 1.348 9.809 1.00 0.00 C ATOM 777 C GLY A 54 0.645 1.297 9.669 1.00 0.00 C ATOM 778 O GLY A 54 0.096 1.529 8.611 1.00 0.00 O ATOM 0 H GLY A 54 3.071 1.282 7.873 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.568 0.343 9.960 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.448 1.933 10.687 1.00 0.00 H new ATOM 782 N LYS A 55 -0.040 1.022 10.743 1.00 0.00 N ATOM 783 CA LYS A 55 -1.529 0.982 10.703 1.00 0.00 C ATOM 784 C LYS A 55 -2.060 2.373 11.053 1.00 0.00 C ATOM 785 O LYS A 55 -1.302 3.301 11.246 1.00 0.00 O ATOM 786 CB LYS A 55 -2.066 -0.035 11.724 1.00 0.00 C ATOM 787 CG LYS A 55 -0.930 -0.928 12.239 1.00 0.00 C ATOM 788 CD LYS A 55 -1.518 -2.129 12.984 1.00 0.00 C ATOM 789 CE LYS A 55 -2.433 -2.915 12.042 1.00 0.00 C ATOM 790 NZ LYS A 55 -3.851 -2.525 12.285 1.00 0.00 N ATOM 0 H LYS A 55 0.371 0.821 11.655 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.857 0.684 9.707 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.531 0.489 12.559 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.839 -0.649 11.262 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.316 -1.269 11.406 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.279 -0.359 12.903 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.717 -2.771 13.350 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.079 -1.791 13.855 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.163 -2.716 11.005 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.306 -3.985 12.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.339 -3.289 12.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.879 -1.656 12.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.326 -2.357 11.375 1.00 0.00 H new ATOM 804 N CYS A 56 -3.352 2.528 11.139 1.00 0.00 N ATOM 805 CA CYS A 56 -3.914 3.865 11.480 1.00 0.00 C ATOM 806 C CYS A 56 -4.057 3.990 12.998 1.00 0.00 C ATOM 807 O CYS A 56 -5.098 3.613 13.510 1.00 0.00 O ATOM 808 CB CYS A 56 -5.284 4.027 10.817 1.00 0.00 C ATOM 809 SG CYS A 56 -5.058 4.394 9.059 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.121 4.461 13.624 1.00 0.00 O ATOM 0 H CYS A 56 -4.040 1.790 10.989 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.243 4.644 11.118 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.869 3.115 10.938 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.842 4.830 11.299 1.00 0.00 H new