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 -162:sc= -4.33! USER MOD Set 1.2: A 52 HIS : no HE2:sc= -11.4! C(o=-16!,f=-15!) USER MOD Set 2.1: A 33 ASN : amide:sc= -0.0563 K(o=0.22,f=-7.7!) USER MOD Set 2.2: A 36 ASN : amide:sc= 0.276 K(o=0.22,f=-0.43) USER MOD Single : A 9 SER OG : rot 82:sc= 0.563 USER MOD Single : A 11 TYR OH : rot -130:sc= -3.08! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0376 USER MOD Single : A 20 TYR OH : rot 130:sc=-0.00791 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 152:sc= -0.0275 (180deg=-0.399) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 118:sc= -0.533 USER MOD Single : A 34 LYS NZ :NH3+ -179:sc= 0 (180deg=-5.64e-05) USER MOD Single : A 39 ASN : amide:sc= -0.343 K(o=-0.34,f=-2.3) USER MOD Single : A 44 SER OG : rot -2:sc= 0.713 USER MOD Single : A 45 ASN : amide:sc= -0.0366 X(o=-0.037,f=-0.33) USER MOD Single : A 47 THR OG1 : rot -42:sc= 0.162 USER MOD Single : A 49 THR OG1 : rot -58:sc= 0.751 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 5.362 5.318 -1.494 1.00 0.00 N ATOM 70 CA VAL A 6 5.644 3.892 -1.818 1.00 0.00 C ATOM 71 C VAL A 6 5.413 3.669 -3.314 1.00 0.00 C ATOM 72 O VAL A 6 4.599 4.327 -3.930 1.00 0.00 O ATOM 73 CB VAL A 6 4.711 2.987 -1.004 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.685 1.583 -1.611 1.00 0.00 C ATOM 75 CG2 VAL A 6 5.218 2.906 0.438 1.00 0.00 C ATOM 0 HA VAL A 6 6.677 3.651 -1.568 1.00 0.00 H new ATOM 0 HB VAL A 6 3.703 3.403 -1.020 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.020 0.946 -1.027 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.325 1.637 -2.639 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.691 1.163 -1.600 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.558 2.264 1.020 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.227 2.493 0.446 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.231 3.904 0.876 1.00 0.00 H new ATOM 85 N ASP A 7 6.126 2.751 -3.907 1.00 0.00 N ATOM 86 CA ASP A 7 5.947 2.499 -5.365 1.00 0.00 C ATOM 87 C ASP A 7 4.969 1.342 -5.571 1.00 0.00 C ATOM 88 O ASP A 7 5.103 0.289 -4.980 1.00 0.00 O ATOM 89 CB ASP A 7 7.296 2.142 -5.992 1.00 0.00 C ATOM 90 CG ASP A 7 7.238 2.392 -7.500 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.218 2.084 -8.093 1.00 0.00 O ATOM 92 OD2 ASP A 7 8.216 2.887 -8.036 1.00 0.00 O ATOM 0 H ASP A 7 6.823 2.166 -3.446 1.00 0.00 H new ATOM 0 HA ASP A 7 5.551 3.397 -5.839 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.088 2.741 -5.543 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.536 1.097 -5.794 1.00 0.00 H new ATOM 97 N CYS A 8 3.987 1.529 -6.408 1.00 0.00 N ATOM 98 CA CYS A 8 3.003 0.442 -6.657 1.00 0.00 C ATOM 99 C CYS A 8 2.709 0.359 -8.158 1.00 0.00 C ATOM 100 O CYS A 8 1.569 0.307 -8.573 1.00 0.00 O ATOM 101 CB CYS A 8 1.708 0.750 -5.904 1.00 0.00 C ATOM 102 SG CYS A 8 2.043 0.839 -4.128 1.00 0.00 S ATOM 0 H CYS A 8 3.824 2.390 -6.931 1.00 0.00 H new ATOM 0 HA CYS A 8 3.411 -0.508 -6.311 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.289 1.694 -6.253 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.966 -0.022 -6.106 1.00 0.00 H new ATOM 107 N SER A 9 3.729 0.350 -8.976 1.00 0.00 N ATOM 108 CA SER A 9 3.498 0.276 -10.449 1.00 0.00 C ATOM 109 C SER A 9 3.383 -1.184 -10.880 1.00 0.00 C ATOM 110 O SER A 9 2.692 -1.513 -11.824 1.00 0.00 O ATOM 111 CB SER A 9 4.662 0.938 -11.185 1.00 0.00 C ATOM 112 OG SER A 9 5.879 0.309 -10.804 1.00 0.00 O ATOM 0 H SER A 9 4.707 0.390 -8.690 1.00 0.00 H new ATOM 0 HA SER A 9 2.572 0.797 -10.694 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.519 0.856 -12.263 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.699 2.001 -10.948 1.00 0.00 H new ATOM 0 HG SER A 9 5.996 -0.516 -11.320 1.00 0.00 H new ATOM 118 N GLU A 10 4.049 -2.061 -10.192 1.00 0.00 N ATOM 119 CA GLU A 10 3.979 -3.505 -10.551 1.00 0.00 C ATOM 120 C GLU A 10 2.613 -4.059 -10.140 1.00 0.00 C ATOM 121 O GLU A 10 2.256 -5.174 -10.467 1.00 0.00 O ATOM 122 CB GLU A 10 5.083 -4.263 -9.810 1.00 0.00 C ATOM 123 CG GLU A 10 6.357 -3.414 -9.776 1.00 0.00 C ATOM 124 CD GLU A 10 6.621 -2.821 -11.162 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.415 -3.525 -12.137 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.025 -1.671 -11.225 1.00 0.00 O ATOM 0 H GLU A 10 4.643 -1.842 -9.392 1.00 0.00 H new ATOM 0 HA GLU A 10 4.113 -3.626 -11.626 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.761 -4.494 -8.795 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.281 -5.214 -10.305 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.253 -2.615 -9.042 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.204 -4.025 -9.464 1.00 0.00 H new ATOM 133 N TYR A 11 1.851 -3.286 -9.420 1.00 0.00 N ATOM 134 CA TYR A 11 0.517 -3.739 -8.971 1.00 0.00 C ATOM 135 C TYR A 11 -0.489 -3.583 -10.119 1.00 0.00 C ATOM 136 O TYR A 11 -0.234 -2.880 -11.077 1.00 0.00 O ATOM 137 CB TYR A 11 0.124 -2.888 -7.761 1.00 0.00 C ATOM 138 CG TYR A 11 0.993 -3.311 -6.600 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.254 -2.728 -6.434 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.553 -4.296 -5.705 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.074 -3.123 -5.372 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.378 -4.693 -4.643 1.00 0.00 C ATOM 143 CZ TYR A 11 2.636 -4.105 -4.478 1.00 0.00 C ATOM 144 OH TYR A 11 3.447 -4.497 -3.433 1.00 0.00 O ATOM 0 H TYR A 11 2.105 -2.344 -9.121 1.00 0.00 H new ATOM 0 HA TYR A 11 0.528 -4.791 -8.686 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.263 -1.829 -7.977 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.930 -3.028 -7.521 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.594 -1.972 -7.126 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.419 -4.748 -5.833 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.046 -2.670 -5.242 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.042 -5.453 -3.953 1.00 0.00 H new ATOM 0 HH TYR A 11 3.509 -5.475 -3.416 1.00 0.00 H new ATOM 154 N PRO A 12 -1.588 -4.278 -9.998 1.00 0.00 N ATOM 155 CA PRO A 12 -1.880 -5.122 -8.833 1.00 0.00 C ATOM 156 C PRO A 12 -1.240 -6.506 -8.988 1.00 0.00 C ATOM 157 O PRO A 12 -1.170 -7.057 -10.069 1.00 0.00 O ATOM 158 CB PRO A 12 -3.411 -5.204 -8.834 1.00 0.00 C ATOM 159 CG PRO A 12 -3.870 -4.882 -10.283 1.00 0.00 C ATOM 160 CD PRO A 12 -2.645 -4.304 -11.022 1.00 0.00 C ATOM 0 HA PRO A 12 -1.482 -4.724 -7.900 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.746 -6.196 -8.533 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.838 -4.494 -8.125 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.234 -5.780 -10.782 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.692 -4.166 -10.278 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.362 -4.926 -11.871 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.848 -3.306 -11.411 1.00 0.00 H new ATOM 168 N LYS A 13 -0.764 -7.063 -7.906 1.00 0.00 N ATOM 169 CA LYS A 13 -0.115 -8.403 -7.963 1.00 0.00 C ATOM 170 C LYS A 13 -0.938 -9.402 -7.141 1.00 0.00 C ATOM 171 O LYS A 13 -1.394 -9.078 -6.063 1.00 0.00 O ATOM 172 CB LYS A 13 1.286 -8.296 -7.366 1.00 0.00 C ATOM 173 CG LYS A 13 2.170 -7.438 -8.271 1.00 0.00 C ATOM 174 CD LYS A 13 3.571 -7.333 -7.666 1.00 0.00 C ATOM 175 CE LYS A 13 4.384 -8.574 -8.036 1.00 0.00 C ATOM 176 NZ LYS A 13 4.830 -9.265 -6.791 1.00 0.00 N ATOM 0 H LYS A 13 -0.798 -6.642 -6.978 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.056 -8.743 -8.997 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.234 -7.856 -6.370 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.720 -9.289 -7.254 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.225 -7.878 -9.267 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.736 -6.445 -8.385 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.070 -6.436 -8.033 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.504 -7.240 -6.582 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.781 -9.249 -8.643 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.248 -8.290 -8.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.383 -10.109 -7.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.420 -8.619 -6.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.998 -9.549 -6.234 1.00 0.00 H new ATOM 190 N PRO A 14 -1.107 -10.591 -7.671 1.00 0.00 N ATOM 191 CA PRO A 14 -1.874 -11.655 -6.995 1.00 0.00 C ATOM 192 C PRO A 14 -1.014 -12.346 -5.935 1.00 0.00 C ATOM 193 O PRO A 14 -1.350 -13.399 -5.431 1.00 0.00 O ATOM 194 CB PRO A 14 -2.233 -12.613 -8.132 1.00 0.00 C ATOM 195 CG PRO A 14 -1.201 -12.362 -9.257 1.00 0.00 C ATOM 196 CD PRO A 14 -0.573 -10.983 -8.994 1.00 0.00 C ATOM 0 HA PRO A 14 -2.753 -11.285 -6.467 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.195 -13.649 -7.794 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.247 -12.431 -8.488 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.437 -13.139 -9.259 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.683 -12.386 -10.234 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.516 -11.036 -8.985 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.851 -10.265 -9.765 1.00 0.00 H new ATOM 204 N ALA A 15 0.089 -11.749 -5.594 1.00 0.00 N ATOM 205 CA ALA A 15 0.984 -12.345 -4.563 1.00 0.00 C ATOM 206 C ALA A 15 1.624 -11.217 -3.753 1.00 0.00 C ATOM 207 O ALA A 15 2.210 -10.305 -4.302 1.00 0.00 O ATOM 208 CB ALA A 15 2.076 -13.170 -5.244 1.00 0.00 C ATOM 0 H ALA A 15 0.414 -10.866 -5.987 1.00 0.00 H new ATOM 0 HA ALA A 15 0.407 -12.994 -3.904 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.729 -13.605 -4.487 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.618 -13.967 -5.829 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.661 -12.527 -5.902 1.00 0.00 H new ATOM 214 N CYS A 16 1.511 -11.264 -2.455 1.00 0.00 N ATOM 215 CA CYS A 16 2.108 -10.184 -1.621 1.00 0.00 C ATOM 216 C CYS A 16 3.266 -10.747 -0.797 1.00 0.00 C ATOM 217 O CYS A 16 3.187 -11.833 -0.257 1.00 0.00 O ATOM 218 CB CYS A 16 1.041 -9.624 -0.677 1.00 0.00 C ATOM 219 SG CYS A 16 -0.387 -9.068 -1.641 1.00 0.00 S ATOM 0 H CYS A 16 1.033 -12.001 -1.937 1.00 0.00 H new ATOM 0 HA CYS A 16 2.479 -9.391 -2.270 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.735 -10.388 0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.450 -8.794 -0.101 1.00 0.00 H new ATOM 224 N THR A 17 4.341 -10.014 -0.688 1.00 0.00 N ATOM 225 CA THR A 17 5.496 -10.507 0.111 1.00 0.00 C ATOM 226 C THR A 17 5.019 -10.804 1.531 1.00 0.00 C ATOM 227 O THR A 17 3.836 -10.800 1.809 1.00 0.00 O ATOM 228 CB THR A 17 6.588 -9.436 0.152 1.00 0.00 C ATOM 229 OG1 THR A 17 5.988 -8.150 0.196 1.00 0.00 O ATOM 230 CG2 THR A 17 7.464 -9.549 -1.096 1.00 0.00 C ATOM 0 H THR A 17 4.468 -9.097 -1.117 1.00 0.00 H new ATOM 0 HA THR A 17 5.901 -11.411 -0.343 1.00 0.00 H new ATOM 0 HB THR A 17 7.204 -9.580 1.040 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.687 -7.464 0.224 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.241 -8.785 -1.065 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.926 -10.536 -1.128 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.850 -9.406 -1.985 1.00 0.00 H new ATOM 238 N LEU A 18 5.922 -11.060 2.435 1.00 0.00 N ATOM 239 CA LEU A 18 5.498 -11.352 3.831 1.00 0.00 C ATOM 240 C LEU A 18 5.945 -10.216 4.751 1.00 0.00 C ATOM 241 O LEU A 18 5.357 -9.984 5.789 1.00 0.00 O ATOM 242 CB LEU A 18 6.128 -12.668 4.299 1.00 0.00 C ATOM 243 CG LEU A 18 6.324 -13.604 3.104 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.774 -13.523 2.623 1.00 0.00 C ATOM 245 CD2 LEU A 18 6.008 -15.041 3.524 1.00 0.00 C ATOM 0 H LEU A 18 6.928 -11.080 2.269 1.00 0.00 H new ATOM 0 HA LEU A 18 4.412 -11.440 3.865 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.086 -12.472 4.780 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.489 -13.143 5.043 1.00 0.00 H new ATOM 0 HG LEU A 18 5.656 -13.305 2.297 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.913 -14.190 1.772 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.001 -12.500 2.323 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.442 -13.821 3.431 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.147 -15.708 2.673 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.676 -15.339 4.332 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.975 -15.101 3.867 1.00 0.00 H new ATOM 257 N GLU A 19 6.980 -9.505 4.381 1.00 0.00 N ATOM 258 CA GLU A 19 7.459 -8.385 5.229 1.00 0.00 C ATOM 259 C GLU A 19 6.262 -7.615 5.760 1.00 0.00 C ATOM 260 O GLU A 19 5.433 -7.132 5.015 1.00 0.00 O ATOM 261 CB GLU A 19 8.337 -7.461 4.398 1.00 0.00 C ATOM 262 CG GLU A 19 9.695 -8.122 4.195 1.00 0.00 C ATOM 263 CD GLU A 19 10.047 -8.107 2.708 1.00 0.00 C ATOM 264 OE1 GLU A 19 10.081 -7.030 2.139 1.00 0.00 O ATOM 265 OE2 GLU A 19 10.266 -9.177 2.163 1.00 0.00 O ATOM 0 H GLU A 19 7.512 -9.657 3.524 1.00 0.00 H new ATOM 0 HA GLU A 19 8.040 -8.776 6.064 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.868 -7.260 3.435 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.456 -6.501 4.901 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.458 -7.594 4.766 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.672 -9.147 4.565 1.00 0.00 H new ATOM 272 N TYR A 20 6.162 -7.516 7.045 1.00 0.00 N ATOM 273 CA TYR A 20 5.005 -6.796 7.638 1.00 0.00 C ATOM 274 C TYR A 20 5.267 -5.300 7.657 1.00 0.00 C ATOM 275 O TYR A 20 6.045 -4.785 8.434 1.00 0.00 O ATOM 276 CB TYR A 20 4.746 -7.291 9.048 1.00 0.00 C ATOM 277 CG TYR A 20 3.489 -6.650 9.583 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.348 -6.576 8.775 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.461 -6.135 10.884 1.00 0.00 C ATOM 280 CE1 TYR A 20 1.179 -5.986 9.267 1.00 0.00 C ATOM 281 CE2 TYR A 20 2.291 -5.545 11.376 1.00 0.00 C ATOM 282 CZ TYR A 20 1.150 -5.470 10.568 1.00 0.00 C ATOM 283 OH TYR A 20 -0.002 -4.890 11.055 1.00 0.00 O ATOM 0 H TYR A 20 6.828 -7.900 7.715 1.00 0.00 H new ATOM 0 HA TYR A 20 4.125 -6.992 7.025 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.643 -8.376 9.051 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.592 -7.049 9.691 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.370 -6.975 7.771 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.341 -6.193 11.507 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.299 -5.929 8.643 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.268 -5.147 12.380 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.216 -5.274 11.931 1.00 0.00 H new ATOM 293 N ARG A 21 4.591 -4.614 6.801 1.00 0.00 N ATOM 294 CA ARG A 21 4.727 -3.131 6.712 1.00 0.00 C ATOM 295 C ARG A 21 3.333 -2.560 6.450 1.00 0.00 C ATOM 296 O ARG A 21 3.007 -2.215 5.333 1.00 0.00 O ATOM 297 CB ARG A 21 5.655 -2.752 5.551 1.00 0.00 C ATOM 298 CG ARG A 21 6.962 -3.546 5.635 1.00 0.00 C ATOM 299 CD ARG A 21 8.128 -2.587 5.886 1.00 0.00 C ATOM 300 NE ARG A 21 8.561 -1.977 4.597 1.00 0.00 N ATOM 301 CZ ARG A 21 9.764 -1.486 4.480 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.105 -0.420 5.152 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.631 -2.063 3.692 1.00 0.00 N ATOM 0 H ARG A 21 3.930 -5.019 6.138 1.00 0.00 H new ATOM 0 HA ARG A 21 5.150 -2.734 7.635 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.160 -2.952 4.601 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.868 -1.683 5.581 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.902 -4.281 6.438 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.124 -4.098 4.709 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.827 -1.807 6.586 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.960 -3.122 6.344 1.00 0.00 H new ATOM 0 HE ARG A 21 7.917 -1.943 3.807 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.430 0.031 5.770 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.046 -0.038 5.059 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.368 -2.898 3.168 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.572 -1.679 3.601 1.00 0.00 H new ATOM 317 N PRO A 22 2.544 -2.496 7.486 1.00 0.00 N ATOM 318 CA PRO A 22 1.159 -2.013 7.388 1.00 0.00 C ATOM 319 C PRO A 22 1.102 -0.555 6.979 1.00 0.00 C ATOM 320 O PRO A 22 1.548 0.314 7.690 1.00 0.00 O ATOM 321 CB PRO A 22 0.589 -2.229 8.794 1.00 0.00 C ATOM 322 CG PRO A 22 1.808 -2.344 9.736 1.00 0.00 C ATOM 323 CD PRO A 22 2.971 -2.842 8.857 1.00 0.00 C ATOM 0 HA PRO A 22 0.589 -2.540 6.623 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.053 -1.398 9.086 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.021 -3.132 8.833 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.044 -1.381 10.189 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.608 -3.039 10.551 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.909 -2.354 9.120 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.127 -3.915 8.969 1.00 0.00 H new ATOM 331 N LEU A 23 0.559 -0.278 5.828 1.00 0.00 N ATOM 332 CA LEU A 23 0.468 1.124 5.385 1.00 0.00 C ATOM 333 C LEU A 23 -1.004 1.502 5.310 1.00 0.00 C ATOM 334 O LEU A 23 -1.824 0.750 4.820 1.00 0.00 O ATOM 335 CB LEU A 23 1.121 1.243 4.018 1.00 0.00 C ATOM 336 CG LEU A 23 2.393 0.404 4.027 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.276 -0.719 3.004 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.576 1.292 3.683 1.00 0.00 C ATOM 0 H LEU A 23 0.177 -0.967 5.180 1.00 0.00 H new ATOM 0 HA LEU A 23 0.977 1.793 6.079 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.441 0.896 3.240 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.353 2.285 3.796 1.00 0.00 H new ATOM 0 HG LEU A 23 2.538 -0.032 5.016 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.188 -1.316 3.014 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.425 -1.352 3.254 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.132 -0.293 2.011 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.490 0.698 3.688 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.430 1.726 2.694 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.658 2.090 4.421 1.00 0.00 H new ATOM 350 N CYS A 24 -1.352 2.652 5.799 1.00 0.00 N ATOM 351 CA CYS A 24 -2.786 3.053 5.750 1.00 0.00 C ATOM 352 C CYS A 24 -3.037 3.798 4.442 1.00 0.00 C ATOM 353 O CYS A 24 -2.119 4.253 3.790 1.00 0.00 O ATOM 354 CB CYS A 24 -3.153 3.926 6.957 1.00 0.00 C ATOM 355 SG CYS A 24 -4.933 4.257 6.938 1.00 0.00 S ATOM 0 H CYS A 24 -0.718 3.327 6.226 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.416 2.165 5.792 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.875 3.422 7.883 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.597 4.863 6.925 1.00 0.00 H new ATOM 360 N GLY A 25 -4.266 3.888 4.030 1.00 0.00 N ATOM 361 CA GLY A 25 -4.565 4.557 2.736 1.00 0.00 C ATOM 362 C GLY A 25 -5.719 5.538 2.869 1.00 0.00 C ATOM 363 O GLY A 25 -6.477 5.506 3.814 1.00 0.00 O ATOM 0 H GLY A 25 -5.078 3.528 4.532 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.678 5.083 2.384 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.809 3.806 1.985 1.00 0.00 H new ATOM 367 N SER A 26 -5.825 6.443 1.930 1.00 0.00 N ATOM 368 CA SER A 26 -6.899 7.477 1.990 1.00 0.00 C ATOM 369 C SER A 26 -8.253 6.850 2.352 1.00 0.00 C ATOM 370 O SER A 26 -9.146 7.528 2.820 1.00 0.00 O ATOM 371 CB SER A 26 -7.009 8.168 0.631 1.00 0.00 C ATOM 372 OG SER A 26 -8.321 8.693 0.479 1.00 0.00 O ATOM 0 H SER A 26 -5.209 6.510 1.120 1.00 0.00 H new ATOM 0 HA SER A 26 -6.638 8.200 2.763 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.273 8.969 0.556 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.793 7.460 -0.169 1.00 0.00 H new ATOM 0 HG SER A 26 -8.396 9.139 -0.391 1.00 0.00 H new ATOM 378 N ASP A 27 -8.425 5.574 2.139 1.00 0.00 N ATOM 379 CA ASP A 27 -9.739 4.939 2.476 1.00 0.00 C ATOM 380 C ASP A 27 -9.757 4.516 3.949 1.00 0.00 C ATOM 381 O ASP A 27 -10.481 3.620 4.337 1.00 0.00 O ATOM 382 CB ASP A 27 -9.966 3.709 1.592 1.00 0.00 C ATOM 383 CG ASP A 27 -8.647 2.961 1.394 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.212 2.306 2.326 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.093 3.061 0.312 1.00 0.00 O ATOM 0 H ASP A 27 -7.722 4.945 1.750 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.533 5.664 2.300 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.702 3.050 2.052 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.370 4.014 0.627 1.00 0.00 H new ATOM 390 N ASN A 28 -8.974 5.155 4.773 1.00 0.00 N ATOM 391 CA ASN A 28 -8.952 4.795 6.220 1.00 0.00 C ATOM 392 C ASN A 28 -8.791 3.281 6.386 1.00 0.00 C ATOM 393 O ASN A 28 -9.107 2.728 7.421 1.00 0.00 O ATOM 394 CB ASN A 28 -10.264 5.238 6.868 1.00 0.00 C ATOM 395 CG ASN A 28 -10.305 6.765 6.945 1.00 0.00 C ATOM 396 OD1 ASN A 28 -10.769 7.419 6.032 1.00 0.00 O ATOM 397 ND2 ASN A 28 -9.836 7.363 8.005 1.00 0.00 N ATOM 0 H ASN A 28 -8.346 5.913 4.507 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.111 5.296 6.700 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.111 4.870 6.289 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.351 4.810 7.867 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.858 8.381 8.068 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -9.447 6.813 8.771 1.00 0.00 H new ATOM 404 N LYS A 29 -8.308 2.602 5.381 1.00 0.00 N ATOM 405 CA LYS A 29 -8.137 1.133 5.493 1.00 0.00 C ATOM 406 C LYS A 29 -6.660 0.792 5.686 1.00 0.00 C ATOM 407 O LYS A 29 -5.789 1.390 5.088 1.00 0.00 O ATOM 408 CB LYS A 29 -8.646 0.474 4.214 1.00 0.00 C ATOM 409 CG LYS A 29 -9.301 -0.853 4.568 1.00 0.00 C ATOM 410 CD LYS A 29 -8.957 -1.899 3.505 1.00 0.00 C ATOM 411 CE LYS A 29 -8.402 -3.152 4.185 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.429 -3.712 5.106 1.00 0.00 N ATOM 0 H LYS A 29 -8.025 3.005 4.488 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.701 0.767 6.351 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.362 1.126 3.714 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.822 0.314 3.519 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.958 -1.189 5.547 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.382 -0.730 4.634 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.845 -2.150 2.925 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.224 -1.496 2.806 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.127 -3.894 3.435 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.496 -2.907 4.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.290 -4.739 5.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.337 -3.266 6.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.378 -3.523 4.724 1.00 0.00 H new ATOM 426 N THR A 30 -6.376 -0.175 6.512 1.00 0.00 N ATOM 427 CA THR A 30 -4.958 -0.565 6.738 1.00 0.00 C ATOM 428 C THR A 30 -4.551 -1.590 5.680 1.00 0.00 C ATOM 429 O THR A 30 -5.380 -2.266 5.103 1.00 0.00 O ATOM 430 CB THR A 30 -4.800 -1.182 8.132 1.00 0.00 C ATOM 431 OG1 THR A 30 -5.128 -0.211 9.115 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.354 -1.648 8.334 1.00 0.00 C ATOM 0 H THR A 30 -7.064 -0.712 7.040 1.00 0.00 H new ATOM 0 HA THR A 30 -4.323 0.318 6.667 1.00 0.00 H new ATOM 0 HB THR A 30 -5.467 -2.039 8.226 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.030 -0.603 10.008 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.248 -2.086 9.327 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.103 -2.394 7.580 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.681 -0.796 8.239 1.00 0.00 H new ATOM 440 N TYR A 31 -3.283 -1.713 5.427 1.00 0.00 N ATOM 441 CA TYR A 31 -2.813 -2.691 4.416 1.00 0.00 C ATOM 442 C TYR A 31 -1.604 -3.432 4.982 1.00 0.00 C ATOM 443 O TYR A 31 -0.507 -2.920 4.986 1.00 0.00 O ATOM 444 CB TYR A 31 -2.449 -1.958 3.121 1.00 0.00 C ATOM 445 CG TYR A 31 -3.687 -1.296 2.569 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.700 -2.073 1.993 1.00 0.00 C ATOM 447 CD2 TYR A 31 -3.824 0.096 2.634 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.848 -1.458 1.482 1.00 0.00 C ATOM 449 CE2 TYR A 31 -4.971 0.710 2.122 1.00 0.00 C ATOM 450 CZ TYR A 31 -5.984 -0.066 1.546 1.00 0.00 C ATOM 451 OH TYR A 31 -7.115 0.540 1.044 1.00 0.00 O ATOM 0 H TYR A 31 -2.546 -1.173 5.881 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.599 -3.411 4.188 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.677 -1.213 3.314 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.040 -2.659 2.393 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.595 -3.147 1.943 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.044 0.695 3.080 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.629 -2.057 1.038 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.076 1.784 2.171 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.589 0.999 1.769 1.00 0.00 H new ATOM 461 N GLY A 32 -1.830 -4.623 5.486 1.00 0.00 N ATOM 462 CA GLY A 32 -0.740 -5.440 6.110 1.00 0.00 C ATOM 463 C GLY A 32 0.645 -5.001 5.635 1.00 0.00 C ATOM 464 O GLY A 32 1.480 -4.614 6.429 1.00 0.00 O ATOM 0 H GLY A 32 -2.746 -5.072 5.491 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.796 -5.352 7.195 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.890 -6.492 5.867 1.00 0.00 H new ATOM 468 N ASN A 33 0.911 -5.051 4.359 1.00 0.00 N ATOM 469 CA ASN A 33 2.259 -4.624 3.890 1.00 0.00 C ATOM 470 C ASN A 33 2.148 -3.785 2.624 1.00 0.00 C ATOM 471 O ASN A 33 1.081 -3.365 2.224 1.00 0.00 O ATOM 472 CB ASN A 33 3.147 -5.843 3.631 1.00 0.00 C ATOM 473 CG ASN A 33 2.509 -6.754 2.586 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.439 -6.472 2.084 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.132 -7.846 2.234 1.00 0.00 N ATOM 0 H ASN A 33 0.267 -5.363 3.632 1.00 0.00 H new ATOM 0 HA ASN A 33 2.713 -4.016 4.673 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.130 -5.519 3.289 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.299 -6.394 4.559 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.721 -8.465 1.536 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.030 -8.080 2.657 1.00 0.00 H new ATOM 482 N LYS A 34 3.262 -3.520 2.013 1.00 0.00 N ATOM 483 CA LYS A 34 3.273 -2.684 0.785 1.00 0.00 C ATOM 484 C LYS A 34 2.318 -3.250 -0.263 1.00 0.00 C ATOM 485 O LYS A 34 1.704 -2.514 -1.000 1.00 0.00 O ATOM 486 CB LYS A 34 4.692 -2.654 0.220 1.00 0.00 C ATOM 487 CG LYS A 34 5.281 -4.068 0.263 1.00 0.00 C ATOM 488 CD LYS A 34 6.417 -4.184 -0.755 1.00 0.00 C ATOM 489 CE LYS A 34 5.895 -3.835 -2.150 1.00 0.00 C ATOM 490 NZ LYS A 34 6.596 -2.619 -2.652 1.00 0.00 N ATOM 0 H LYS A 34 4.178 -3.851 2.315 1.00 0.00 H new ATOM 0 HA LYS A 34 2.946 -1.675 1.039 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.681 -2.283 -0.805 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.313 -1.971 0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.653 -4.287 1.264 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.506 -4.802 0.043 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.232 -3.514 -0.483 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.821 -5.196 -0.750 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.059 -4.670 -2.831 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.820 -3.660 -2.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.230 -2.371 -3.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.431 -1.828 -1.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.617 -2.808 -2.717 1.00 0.00 H new ATOM 504 N CYS A 35 2.193 -4.543 -0.353 1.00 0.00 N ATOM 505 CA CYS A 35 1.281 -5.123 -1.365 1.00 0.00 C ATOM 506 C CYS A 35 -0.160 -4.720 -1.047 1.00 0.00 C ATOM 507 O CYS A 35 -0.784 -3.981 -1.779 1.00 0.00 O ATOM 508 CB CYS A 35 1.401 -6.645 -1.342 1.00 0.00 C ATOM 509 SG CYS A 35 0.238 -7.363 -2.527 1.00 0.00 S ATOM 0 H CYS A 35 2.684 -5.220 0.231 1.00 0.00 H new ATOM 0 HA CYS A 35 1.551 -4.751 -2.353 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.420 -6.943 -1.590 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.194 -7.021 -0.340 1.00 0.00 H new ATOM 514 N ASN A 36 -0.690 -5.205 0.039 1.00 0.00 N ATOM 515 CA ASN A 36 -2.090 -4.857 0.406 1.00 0.00 C ATOM 516 C ASN A 36 -2.318 -3.353 0.218 1.00 0.00 C ATOM 517 O ASN A 36 -3.413 -2.914 -0.073 1.00 0.00 O ATOM 518 CB ASN A 36 -2.341 -5.235 1.867 1.00 0.00 C ATOM 519 CG ASN A 36 -2.504 -6.752 1.978 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.609 -7.257 1.997 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.442 -7.506 2.051 1.00 0.00 N ATOM 0 H ASN A 36 -0.213 -5.829 0.690 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.778 -5.406 -0.237 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.510 -4.901 2.489 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.236 -4.734 2.235 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.540 -8.519 2.124 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.514 -7.083 2.035 1.00 0.00 H new ATOM 528 N PHE A 37 -1.295 -2.557 0.388 1.00 0.00 N ATOM 529 CA PHE A 37 -1.466 -1.084 0.223 1.00 0.00 C ATOM 530 C PHE A 37 -1.651 -0.749 -1.249 1.00 0.00 C ATOM 531 O PHE A 37 -2.597 -0.106 -1.659 1.00 0.00 O ATOM 532 CB PHE A 37 -0.225 -0.358 0.760 1.00 0.00 C ATOM 533 CG PHE A 37 -0.348 1.089 0.427 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.498 1.780 0.776 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.677 1.718 -0.265 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.633 3.130 0.426 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.557 3.067 -0.614 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.602 3.772 -0.270 1.00 0.00 C ATOM 0 H PHE A 37 -0.353 -2.862 0.633 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.346 -0.761 0.780 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.143 -0.494 1.838 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.680 -0.774 0.317 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.288 1.279 1.316 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.566 1.167 -0.534 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.528 3.673 0.692 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.355 3.563 -1.147 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.701 4.813 -0.542 1.00 0.00 H new ATOM 548 N CYS A 38 -0.733 -1.188 -2.022 1.00 0.00 N ATOM 549 CA CYS A 38 -0.759 -0.942 -3.488 1.00 0.00 C ATOM 550 C CYS A 38 -2.084 -1.423 -4.078 1.00 0.00 C ATOM 551 O CYS A 38 -2.810 -0.659 -4.664 1.00 0.00 O ATOM 552 CB CYS A 38 0.393 -1.699 -4.147 1.00 0.00 C ATOM 553 SG CYS A 38 1.968 -1.081 -3.505 1.00 0.00 S ATOM 0 H CYS A 38 0.070 -1.729 -1.701 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.654 0.127 -3.673 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.301 -2.767 -3.948 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.354 -1.572 -5.229 1.00 0.00 H new ATOM 558 N ASN A 39 -2.409 -2.681 -3.935 1.00 0.00 N ATOM 559 CA ASN A 39 -3.689 -3.184 -4.498 1.00 0.00 C ATOM 560 C ASN A 39 -4.801 -2.172 -4.215 1.00 0.00 C ATOM 561 O ASN A 39 -5.757 -2.058 -4.957 1.00 0.00 O ATOM 562 CB ASN A 39 -4.019 -4.519 -3.842 1.00 0.00 C ATOM 563 CG ASN A 39 -3.543 -5.658 -4.737 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.791 -5.661 -5.926 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.862 -6.634 -4.210 1.00 0.00 N ATOM 0 H ASN A 39 -1.842 -3.378 -3.453 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.600 -3.318 -5.576 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.539 -4.585 -2.866 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.093 -4.598 -3.675 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.536 -7.403 -4.796 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.654 -6.630 -3.211 1.00 0.00 H new ATOM 572 N ALA A 40 -4.671 -1.417 -3.158 1.00 0.00 N ATOM 573 CA ALA A 40 -5.707 -0.397 -2.846 1.00 0.00 C ATOM 574 C ALA A 40 -5.553 0.757 -3.837 1.00 0.00 C ATOM 575 O ALA A 40 -6.505 1.209 -4.436 1.00 0.00 O ATOM 576 CB ALA A 40 -5.506 0.117 -1.419 1.00 0.00 C ATOM 0 H ALA A 40 -3.893 -1.464 -2.500 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.704 -0.831 -2.926 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.266 0.865 -1.191 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.592 -0.713 -0.718 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.517 0.566 -1.330 1.00 0.00 H new ATOM 582 N VAL A 41 -4.347 1.223 -4.011 1.00 0.00 N ATOM 583 CA VAL A 41 -4.086 2.338 -4.966 1.00 0.00 C ATOM 584 C VAL A 41 -4.495 1.909 -6.381 1.00 0.00 C ATOM 585 O VAL A 41 -5.254 2.576 -7.047 1.00 0.00 O ATOM 586 CB VAL A 41 -2.588 2.650 -4.951 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.279 3.786 -5.929 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.174 3.053 -3.533 1.00 0.00 C ATOM 0 H VAL A 41 -3.520 0.874 -3.526 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.660 3.218 -4.675 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.029 1.766 -5.257 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.211 4.001 -5.911 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.573 3.489 -6.936 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.833 4.678 -5.637 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.107 3.277 -3.515 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.735 3.936 -3.227 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.384 2.233 -2.846 1.00 0.00 H new ATOM 598 N VAL A 42 -3.982 0.806 -6.846 1.00 0.00 N ATOM 599 CA VAL A 42 -4.322 0.331 -8.213 1.00 0.00 C ATOM 600 C VAL A 42 -5.839 0.179 -8.359 1.00 0.00 C ATOM 601 O VAL A 42 -6.385 0.357 -9.430 1.00 0.00 O ATOM 602 CB VAL A 42 -3.643 -1.026 -8.458 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.153 -0.928 -8.129 1.00 0.00 C ATOM 604 CG2 VAL A 42 -4.278 -2.094 -7.566 1.00 0.00 C ATOM 0 H VAL A 42 -3.335 0.208 -6.332 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.970 1.059 -8.944 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.772 -1.298 -9.506 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.677 -1.893 -8.305 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.689 -0.174 -8.764 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.029 -0.647 -7.083 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.792 -3.053 -7.745 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.155 -1.814 -6.520 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.340 -2.177 -7.797 1.00 0.00 H new ATOM 614 N GLU A 43 -6.529 -0.150 -7.301 1.00 0.00 N ATOM 615 CA GLU A 43 -8.004 -0.309 -7.403 1.00 0.00 C ATOM 616 C GLU A 43 -8.688 1.015 -7.064 1.00 0.00 C ATOM 617 O GLU A 43 -9.872 1.185 -7.277 1.00 0.00 O ATOM 618 CB GLU A 43 -8.474 -1.394 -6.433 1.00 0.00 C ATOM 619 CG GLU A 43 -9.576 -2.218 -7.093 1.00 0.00 C ATOM 620 CD GLU A 43 -10.490 -2.803 -6.016 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.484 -2.279 -4.914 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.181 -3.764 -6.311 1.00 0.00 O ATOM 0 H GLU A 43 -6.135 -0.315 -6.375 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.265 -0.599 -8.421 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.639 -2.038 -6.157 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.844 -0.940 -5.514 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.153 -1.593 -7.775 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.138 -3.019 -7.688 1.00 0.00 H new ATOM 629 N SER A 44 -7.960 1.951 -6.521 1.00 0.00 N ATOM 630 CA SER A 44 -8.584 3.250 -6.154 1.00 0.00 C ATOM 631 C SER A 44 -8.324 4.292 -7.246 1.00 0.00 C ATOM 632 O SER A 44 -8.605 5.462 -7.074 1.00 0.00 O ATOM 633 CB SER A 44 -7.990 3.742 -4.834 1.00 0.00 C ATOM 634 OG SER A 44 -8.392 5.085 -4.606 1.00 0.00 O ATOM 0 H SER A 44 -6.964 1.872 -6.317 1.00 0.00 H new ATOM 0 HA SER A 44 -9.660 3.109 -6.048 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.324 3.107 -4.013 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.902 3.677 -4.865 1.00 0.00 H new ATOM 0 HG SER A 44 -8.926 5.400 -5.365 1.00 0.00 H new ATOM 640 N ASN A 45 -7.776 3.889 -8.361 1.00 0.00 N ATOM 641 CA ASN A 45 -7.491 4.873 -9.441 1.00 0.00 C ATOM 642 C ASN A 45 -6.261 5.691 -9.040 1.00 0.00 C ATOM 643 O ASN A 45 -5.950 6.706 -9.632 1.00 0.00 O ATOM 644 CB ASN A 45 -8.684 5.817 -9.618 1.00 0.00 C ATOM 645 CG ASN A 45 -9.008 5.958 -11.105 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.117 6.047 -11.927 1.00 0.00 O ATOM 647 ND2 ASN A 45 -10.255 5.981 -11.489 1.00 0.00 N ATOM 0 H ASN A 45 -7.515 2.925 -8.569 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.312 4.346 -10.378 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.550 5.430 -9.082 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.455 6.793 -9.191 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.482 6.074 -12.479 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -11.003 5.906 -10.799 1.00 0.00 H new ATOM 654 N GLY A 46 -5.568 5.253 -8.027 1.00 0.00 N ATOM 655 CA GLY A 46 -4.362 5.983 -7.556 1.00 0.00 C ATOM 656 C GLY A 46 -4.773 7.329 -6.966 1.00 0.00 C ATOM 657 O GLY A 46 -3.944 8.151 -6.633 1.00 0.00 O ATOM 0 H GLY A 46 -5.790 4.409 -7.499 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.837 5.391 -6.806 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.670 6.134 -8.384 1.00 0.00 H new ATOM 661 N THR A 47 -6.048 7.553 -6.808 1.00 0.00 N ATOM 662 CA THR A 47 -6.503 8.835 -6.209 1.00 0.00 C ATOM 663 C THR A 47 -6.507 8.684 -4.685 1.00 0.00 C ATOM 664 O THR A 47 -6.940 9.561 -3.965 1.00 0.00 O ATOM 665 CB THR A 47 -7.918 9.164 -6.702 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.208 10.527 -6.423 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.939 8.270 -5.995 1.00 0.00 C ATOM 0 H THR A 47 -6.791 6.905 -7.067 1.00 0.00 H new ATOM 0 HA THR A 47 -5.833 9.643 -6.502 1.00 0.00 H new ATOM 0 HB THR A 47 -7.974 8.988 -7.776 1.00 0.00 H new ATOM 0 HG1 THR A 47 -7.882 10.754 -5.527 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.941 8.510 -6.351 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.718 7.225 -6.211 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.886 8.438 -4.919 1.00 0.00 H new ATOM 675 N LEU A 48 -6.030 7.569 -4.191 1.00 0.00 N ATOM 676 CA LEU A 48 -6.002 7.336 -2.737 1.00 0.00 C ATOM 677 C LEU A 48 -4.701 7.897 -2.172 1.00 0.00 C ATOM 678 O LEU A 48 -4.678 8.891 -1.476 1.00 0.00 O ATOM 679 CB LEU A 48 -6.084 5.812 -2.535 1.00 0.00 C ATOM 680 CG LEU A 48 -5.233 5.339 -1.354 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.120 4.529 -0.429 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.085 4.462 -1.866 1.00 0.00 C ATOM 0 H LEU A 48 -5.655 6.805 -4.753 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.828 7.827 -2.223 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.122 5.524 -2.371 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.754 5.308 -3.444 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.813 6.193 -0.823 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.535 4.180 0.422 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.941 5.152 -0.074 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.522 3.672 -0.969 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.480 4.126 -1.024 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.493 3.596 -2.388 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.464 5.039 -2.551 1.00 0.00 H new ATOM 694 N THR A 49 -3.633 7.230 -2.466 1.00 0.00 N ATOM 695 CA THR A 49 -2.299 7.632 -1.973 1.00 0.00 C ATOM 696 C THR A 49 -2.121 7.125 -0.557 1.00 0.00 C ATOM 697 O THR A 49 -3.069 6.945 0.188 1.00 0.00 O ATOM 698 CB THR A 49 -2.131 9.142 -1.999 1.00 0.00 C ATOM 699 OG1 THR A 49 -2.641 9.710 -0.800 1.00 0.00 O ATOM 700 CG2 THR A 49 -2.863 9.714 -3.201 1.00 0.00 C ATOM 0 H THR A 49 -3.630 6.393 -3.049 1.00 0.00 H new ATOM 0 HA THR A 49 -1.543 7.198 -2.628 1.00 0.00 H new ATOM 0 HB THR A 49 -1.071 9.384 -2.076 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.586 9.470 -0.701 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.742 10.797 -3.219 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.450 9.288 -4.115 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.923 9.468 -3.132 1.00 0.00 H new ATOM 708 N LEU A 50 -0.908 6.887 -0.188 1.00 0.00 N ATOM 709 CA LEU A 50 -0.623 6.385 1.164 1.00 0.00 C ATOM 710 C LEU A 50 -0.958 7.494 2.161 1.00 0.00 C ATOM 711 O LEU A 50 -0.954 8.662 1.824 1.00 0.00 O ATOM 712 CB LEU A 50 0.865 6.047 1.231 1.00 0.00 C ATOM 713 CG LEU A 50 1.334 5.941 2.679 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.874 4.609 3.265 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.857 6.010 2.689 1.00 0.00 C ATOM 0 H LEU A 50 -0.087 7.022 -0.778 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.212 5.498 1.398 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.052 5.106 0.714 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.440 6.815 0.713 1.00 0.00 H new ATOM 0 HG LEU A 50 0.917 6.752 3.276 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.208 4.532 4.300 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.214 4.552 3.230 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.299 3.790 2.684 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.218 5.936 3.715 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.262 5.186 2.102 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.181 6.957 2.258 1.00 0.00 H new ATOM 727 N SER A 51 -1.223 7.149 3.378 1.00 0.00 N ATOM 728 CA SER A 51 -1.532 8.188 4.394 1.00 0.00 C ATOM 729 C SER A 51 -0.319 8.294 5.294 1.00 0.00 C ATOM 730 O SER A 51 0.109 9.356 5.699 1.00 0.00 O ATOM 731 CB SER A 51 -2.728 7.739 5.223 1.00 0.00 C ATOM 732 OG SER A 51 -2.617 6.349 5.488 1.00 0.00 O ATOM 0 H SER A 51 -1.240 6.188 3.720 1.00 0.00 H new ATOM 0 HA SER A 51 -1.763 9.144 3.924 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.768 8.298 6.158 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.655 7.947 4.688 1.00 0.00 H new ATOM 0 HG SER A 51 -3.490 5.997 5.760 1.00 0.00 H new ATOM 738 N HIS A 52 0.221 7.162 5.597 1.00 0.00 N ATOM 739 CA HIS A 52 1.420 7.083 6.470 1.00 0.00 C ATOM 740 C HIS A 52 1.817 5.615 6.600 1.00 0.00 C ATOM 741 O HIS A 52 1.068 4.726 6.247 1.00 0.00 O ATOM 742 CB HIS A 52 1.067 7.608 7.861 1.00 0.00 C ATOM 743 CG HIS A 52 0.056 6.669 8.451 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.050 6.421 9.809 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.873 5.867 7.849 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.016 5.493 9.970 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.549 5.126 8.808 1.00 0.00 N ATOM 0 H HIS A 52 -0.124 6.259 5.270 1.00 0.00 H new ATOM 0 HA HIS A 52 2.232 7.673 6.045 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.956 7.659 8.489 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.662 8.618 7.799 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.499 6.858 10.549 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.054 5.817 6.785 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.320 5.096 10.927 1.00 0.00 H new ATOM 755 N PHE A 53 2.968 5.351 7.132 1.00 0.00 N ATOM 756 CA PHE A 53 3.381 3.939 7.315 1.00 0.00 C ATOM 757 C PHE A 53 2.728 3.407 8.593 1.00 0.00 C ATOM 758 O PHE A 53 2.211 4.159 9.395 1.00 0.00 O ATOM 759 CB PHE A 53 4.903 3.862 7.431 1.00 0.00 C ATOM 760 CG PHE A 53 5.513 4.192 6.093 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.606 5.526 5.680 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.980 3.167 5.260 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.167 5.837 4.438 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.540 3.478 4.015 1.00 0.00 C ATOM 765 CZ PHE A 53 6.633 4.813 3.604 1.00 0.00 C ATOM 0 H PHE A 53 3.641 6.049 7.448 1.00 0.00 H new ATOM 0 HA PHE A 53 3.066 3.338 6.462 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.259 4.559 8.189 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.207 2.864 7.748 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.244 6.316 6.321 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.908 2.137 5.578 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.241 6.867 4.122 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.900 2.688 3.372 1.00 0.00 H new ATOM 0 HZ PHE A 53 7.064 5.053 2.643 1.00 0.00 H new ATOM 775 N GLY A 54 2.739 2.121 8.788 1.00 0.00 N ATOM 776 CA GLY A 54 2.111 1.542 10.012 1.00 0.00 C ATOM 777 C GLY A 54 0.598 1.389 9.799 1.00 0.00 C ATOM 778 O GLY A 54 0.074 1.660 8.736 1.00 0.00 O ATOM 0 H GLY A 54 3.156 1.441 8.153 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.556 0.572 10.236 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.303 2.186 10.870 1.00 0.00 H new ATOM 782 N LYS A 55 -0.114 0.986 10.814 1.00 0.00 N ATOM 783 CA LYS A 55 -1.591 0.838 10.675 1.00 0.00 C ATOM 784 C LYS A 55 -2.260 2.181 10.975 1.00 0.00 C ATOM 785 O LYS A 55 -1.709 3.022 11.657 1.00 0.00 O ATOM 786 CB LYS A 55 -2.115 -0.218 11.660 1.00 0.00 C ATOM 787 CG LYS A 55 -0.963 -1.102 12.154 1.00 0.00 C ATOM 788 CD LYS A 55 -1.520 -2.440 12.643 1.00 0.00 C ATOM 789 CE LYS A 55 -2.318 -2.224 13.932 1.00 0.00 C ATOM 790 NZ LYS A 55 -1.516 -2.694 15.097 1.00 0.00 N ATOM 0 H LYS A 55 0.262 0.753 11.733 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.823 0.522 9.658 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.596 0.271 12.507 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.873 -0.833 11.175 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.246 -1.267 11.350 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.427 -0.602 12.961 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.159 -2.881 11.878 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.705 -3.141 12.821 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.563 -1.168 14.048 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.262 -2.767 13.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.057 -2.548 15.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.303 -3.706 14.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.627 -2.157 15.146 1.00 0.00 H new ATOM 804 N CYS A 56 -3.444 2.389 10.470 1.00 0.00 N ATOM 805 CA CYS A 56 -4.146 3.677 10.726 1.00 0.00 C ATOM 806 C CYS A 56 -4.515 3.771 12.209 1.00 0.00 C ATOM 807 O CYS A 56 -5.233 2.903 12.676 1.00 0.00 O ATOM 808 CB CYS A 56 -5.417 3.741 9.878 1.00 0.00 C ATOM 809 SG CYS A 56 -5.297 5.130 8.723 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.071 4.708 12.850 1.00 0.00 O ATOM 0 H CYS A 56 -3.956 1.723 9.891 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.491 4.507 10.462 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.550 2.808 9.330 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.290 3.861 10.519 1.00 0.00 H new