USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=15 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 77:sc= -3.22! USER MOD Set 1.2: A 52 HIS :FLIP no HD1:sc= -14.1! C(o=-20!,f=-17!) USER MOD Set 2.1: A 44 SER OG : rot -97:sc= 0.621! USER MOD Set 2.2: A 47 THR OG1 : rot -91:sc= 1.8 USER MOD Set 3.1: A 17 THR OG1 : rot 140:sc= -0.764 USER MOD Set 3.2: A 33 ASN : amide:sc= -0.711 K(o=-1.1,f=-5.8!) USER MOD Set 3.3: A 36 ASN : amide:sc= 0.38 K(o=-1.1,f=-1.8) USER MOD Set 4.1: A 20 TYR OH : rot 90:sc= 0.18 USER MOD Set 4.2: A 55 LYS NZ :NH3+ -119:sc= 0.0832 (180deg=-1.68!) USER MOD Set 5.1: A 11 TYR OH : rot -140:sc= -1.49 USER MOD Set 5.2: A 34 LYS NZ :NH3+ -179:sc= 0.0445 (180deg=0) USER MOD Single : A 9 SER OG : rot -44:sc= 0.0247 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -37:sc= 0.0365 USER MOD Single : A 28 ASN : amide:sc= -0.1 X(o=-0.1,f=0.23) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.0565 USER MOD Single : A 39 ASN : amide:sc= -3.12! C(o=-3.1!,f=-6.5!) USER MOD Single : A 45 ASN :FLIP amide:sc= -7.41! C(o=-10!,f=-7.4!) USER MOD Single : A 49 THR OG1 : rot 20:sc= -2.77! USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 5.328 4.880 -1.783 1.00 0.00 N ATOM 70 CA VAL A 6 5.454 3.467 -2.240 1.00 0.00 C ATOM 71 C VAL A 6 5.091 3.373 -3.725 1.00 0.00 C ATOM 72 O VAL A 6 4.225 4.075 -4.207 1.00 0.00 O ATOM 73 CB VAL A 6 4.508 2.582 -1.427 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.428 1.197 -2.070 1.00 0.00 C ATOM 75 CG2 VAL A 6 5.039 2.452 0.002 1.00 0.00 C ATOM 0 HA VAL A 6 6.481 3.131 -2.097 1.00 0.00 H new ATOM 0 HB VAL A 6 3.515 3.030 -1.407 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.754 0.566 -1.491 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.053 1.290 -3.089 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.420 0.747 -2.089 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.367 1.822 0.584 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.032 2.002 -0.018 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.098 3.440 0.460 1.00 0.00 H new ATOM 85 N ASP A 7 5.745 2.509 -4.454 1.00 0.00 N ATOM 86 CA ASP A 7 5.435 2.372 -5.904 1.00 0.00 C ATOM 87 C ASP A 7 4.134 1.580 -6.068 1.00 0.00 C ATOM 88 O ASP A 7 3.587 1.065 -5.113 1.00 0.00 O ATOM 89 CB ASP A 7 6.598 1.659 -6.616 1.00 0.00 C ATOM 90 CG ASP A 7 6.372 0.141 -6.642 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.607 -0.490 -5.626 1.00 0.00 O ATOM 92 OD2 ASP A 7 5.964 -0.358 -7.678 1.00 0.00 O ATOM 0 H ASP A 7 6.480 1.893 -4.107 1.00 0.00 H new ATOM 0 HA ASP A 7 5.308 3.357 -6.352 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.692 2.035 -7.635 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.535 1.883 -6.106 1.00 0.00 H new ATOM 97 N CYS A 8 3.628 1.481 -7.266 1.00 0.00 N ATOM 98 CA CYS A 8 2.363 0.724 -7.465 1.00 0.00 C ATOM 99 C CYS A 8 2.213 0.343 -8.940 1.00 0.00 C ATOM 100 O CYS A 8 1.118 0.169 -9.437 1.00 0.00 O ATOM 101 CB CYS A 8 1.195 1.610 -7.025 1.00 0.00 C ATOM 102 SG CYS A 8 -0.304 0.631 -6.744 1.00 0.00 S ATOM 0 H CYS A 8 4.033 1.888 -8.109 1.00 0.00 H new ATOM 0 HA CYS A 8 2.375 -0.191 -6.873 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.462 2.140 -6.111 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.001 2.365 -7.787 1.00 0.00 H new ATOM 107 N SER A 9 3.303 0.217 -9.646 1.00 0.00 N ATOM 108 CA SER A 9 3.215 -0.148 -11.088 1.00 0.00 C ATOM 109 C SER A 9 3.263 -1.671 -11.245 1.00 0.00 C ATOM 110 O SER A 9 3.209 -2.190 -12.341 1.00 0.00 O ATOM 111 CB SER A 9 4.387 0.477 -11.846 1.00 0.00 C ATOM 112 OG SER A 9 4.048 0.586 -13.222 1.00 0.00 O ATOM 0 H SER A 9 4.249 0.351 -9.288 1.00 0.00 H new ATOM 0 HA SER A 9 2.275 0.226 -11.494 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.617 1.461 -11.437 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.281 -0.135 -11.727 1.00 0.00 H new ATOM 0 HG SER A 9 3.624 -0.245 -13.521 1.00 0.00 H new ATOM 118 N GLU A 10 3.372 -2.391 -10.162 1.00 0.00 N ATOM 119 CA GLU A 10 3.432 -3.878 -10.264 1.00 0.00 C ATOM 120 C GLU A 10 2.261 -4.509 -9.507 1.00 0.00 C ATOM 121 O GLU A 10 2.404 -5.536 -8.874 1.00 0.00 O ATOM 122 CB GLU A 10 4.749 -4.376 -9.664 1.00 0.00 C ATOM 123 CG GLU A 10 5.899 -4.058 -10.621 1.00 0.00 C ATOM 124 CD GLU A 10 6.477 -2.683 -10.284 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.826 -2.474 -9.134 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.559 -1.861 -11.182 1.00 0.00 O ATOM 0 H GLU A 10 3.422 -2.017 -9.215 1.00 0.00 H new ATOM 0 HA GLU A 10 3.371 -4.163 -11.314 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.924 -3.901 -8.699 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.697 -5.450 -9.486 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.674 -4.820 -10.541 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.543 -4.072 -11.651 1.00 0.00 H new ATOM 133 N TYR A 11 1.101 -3.914 -9.572 1.00 0.00 N ATOM 134 CA TYR A 11 -0.063 -4.481 -8.871 1.00 0.00 C ATOM 135 C TYR A 11 -1.296 -4.333 -9.780 1.00 0.00 C ATOM 136 O TYR A 11 -1.320 -3.484 -10.650 1.00 0.00 O ATOM 137 CB TYR A 11 -0.250 -3.746 -7.545 1.00 0.00 C ATOM 138 CG TYR A 11 0.946 -4.041 -6.659 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.091 -3.228 -6.719 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.917 -5.137 -5.786 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.195 -3.511 -5.908 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.028 -5.419 -4.978 1.00 0.00 C ATOM 143 CZ TYR A 11 3.165 -4.607 -5.039 1.00 0.00 C ATOM 144 OH TYR A 11 4.256 -4.886 -4.243 1.00 0.00 O ATOM 0 H TYR A 11 0.918 -3.053 -10.087 1.00 0.00 H new ATOM 0 HA TYR A 11 0.083 -5.539 -8.653 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.340 -2.673 -7.716 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.171 -4.069 -7.059 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.118 -2.384 -7.392 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.039 -5.764 -5.736 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.072 -2.882 -5.953 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.005 -6.265 -4.307 1.00 0.00 H new ATOM 0 HH TYR A 11 4.397 -5.855 -4.210 1.00 0.00 H new ATOM 154 N PRO A 12 -2.253 -5.199 -9.585 1.00 0.00 N ATOM 155 CA PRO A 12 -2.198 -6.214 -8.524 1.00 0.00 C ATOM 156 C PRO A 12 -1.181 -7.314 -8.847 1.00 0.00 C ATOM 157 O PRO A 12 -0.938 -7.644 -9.990 1.00 0.00 O ATOM 158 CB PRO A 12 -3.613 -6.796 -8.505 1.00 0.00 C ATOM 159 CG PRO A 12 -4.207 -6.513 -9.905 1.00 0.00 C ATOM 160 CD PRO A 12 -3.462 -5.276 -10.433 1.00 0.00 C ATOM 0 HA PRO A 12 -1.888 -5.791 -7.568 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.592 -7.866 -8.299 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.216 -6.332 -7.724 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.068 -7.366 -10.569 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.279 -6.328 -9.845 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.205 -5.384 -11.487 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.070 -4.376 -10.344 1.00 0.00 H new ATOM 168 N LYS A 13 -0.589 -7.877 -7.830 1.00 0.00 N ATOM 169 CA LYS A 13 0.415 -8.955 -8.035 1.00 0.00 C ATOM 170 C LYS A 13 -0.170 -10.282 -7.540 1.00 0.00 C ATOM 171 O LYS A 13 -0.949 -10.300 -6.608 1.00 0.00 O ATOM 172 CB LYS A 13 1.668 -8.616 -7.227 1.00 0.00 C ATOM 173 CG LYS A 13 2.899 -8.658 -8.136 1.00 0.00 C ATOM 174 CD LYS A 13 4.054 -9.337 -7.398 1.00 0.00 C ATOM 175 CE LYS A 13 5.280 -9.394 -8.311 1.00 0.00 C ATOM 176 NZ LYS A 13 6.517 -9.426 -7.481 1.00 0.00 N ATOM 0 H LYS A 13 -0.761 -7.632 -6.855 1.00 0.00 H new ATOM 0 HA LYS A 13 0.668 -9.041 -9.092 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.568 -7.626 -6.781 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.786 -9.325 -6.407 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.669 -9.201 -9.053 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.184 -7.647 -8.428 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.291 -8.787 -6.487 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.765 -10.344 -7.096 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.233 -10.278 -8.946 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.295 -8.527 -8.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.351 -9.465 -8.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.563 -8.569 -6.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.502 -10.266 -6.868 1.00 0.00 H new ATOM 190 N PRO A 14 0.221 -11.358 -8.178 1.00 0.00 N ATOM 191 CA PRO A 14 -0.255 -12.709 -7.821 1.00 0.00 C ATOM 192 C PRO A 14 0.461 -13.230 -6.570 1.00 0.00 C ATOM 193 O PRO A 14 0.391 -14.398 -6.241 1.00 0.00 O ATOM 194 CB PRO A 14 0.092 -13.548 -9.051 1.00 0.00 C ATOM 195 CG PRO A 14 1.223 -12.793 -9.788 1.00 0.00 C ATOM 196 CD PRO A 14 1.156 -11.328 -9.324 1.00 0.00 C ATOM 0 HA PRO A 14 -1.318 -12.737 -7.580 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.417 -14.547 -8.761 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.778 -13.670 -9.696 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.195 -13.228 -9.554 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.094 -12.863 -10.868 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.138 -10.958 -9.029 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.794 -10.674 -10.117 1.00 0.00 H new ATOM 204 N ALA A 15 1.139 -12.366 -5.872 1.00 0.00 N ATOM 205 CA ALA A 15 1.856 -12.786 -4.636 1.00 0.00 C ATOM 206 C ALA A 15 2.291 -11.536 -3.865 1.00 0.00 C ATOM 207 O ALA A 15 3.095 -10.755 -4.332 1.00 0.00 O ATOM 208 CB ALA A 15 3.086 -13.613 -5.009 1.00 0.00 C ATOM 0 H ALA A 15 1.229 -11.377 -6.106 1.00 0.00 H new ATOM 0 HA ALA A 15 1.196 -13.392 -4.016 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.608 -13.918 -4.102 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.775 -14.498 -5.564 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.754 -13.013 -5.627 1.00 0.00 H new ATOM 214 N CYS A 16 1.758 -11.338 -2.690 1.00 0.00 N ATOM 215 CA CYS A 16 2.134 -10.135 -1.894 1.00 0.00 C ATOM 216 C CYS A 16 3.357 -10.448 -1.031 1.00 0.00 C ATOM 217 O CYS A 16 3.555 -11.569 -0.606 1.00 0.00 O ATOM 218 CB CYS A 16 0.966 -9.734 -0.986 1.00 0.00 C ATOM 219 SG CYS A 16 -0.407 -9.137 -2.000 1.00 0.00 S ATOM 0 H CYS A 16 1.079 -11.957 -2.247 1.00 0.00 H new ATOM 0 HA CYS A 16 2.368 -9.316 -2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.646 -10.587 -0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.283 -8.957 -0.290 1.00 0.00 H new ATOM 224 N THR A 17 4.174 -9.466 -0.757 1.00 0.00 N ATOM 225 CA THR A 17 5.371 -9.720 0.091 1.00 0.00 C ATOM 226 C THR A 17 4.926 -10.504 1.324 1.00 0.00 C ATOM 227 O THR A 17 3.748 -10.702 1.545 1.00 0.00 O ATOM 228 CB THR A 17 5.993 -8.389 0.522 1.00 0.00 C ATOM 229 OG1 THR A 17 4.995 -7.377 0.520 1.00 0.00 O ATOM 230 CG2 THR A 17 7.110 -8.009 -0.453 1.00 0.00 C ATOM 0 H THR A 17 4.064 -8.505 -1.082 1.00 0.00 H new ATOM 0 HA THR A 17 6.114 -10.288 -0.469 1.00 0.00 H new ATOM 0 HB THR A 17 6.406 -8.488 1.526 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.118 -6.795 1.299 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.553 -7.061 -0.147 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.875 -8.785 -0.450 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.698 -7.909 -1.457 1.00 0.00 H new ATOM 238 N LEU A 18 5.842 -10.960 2.128 1.00 0.00 N ATOM 239 CA LEU A 18 5.427 -11.735 3.328 1.00 0.00 C ATOM 240 C LEU A 18 5.802 -10.977 4.603 1.00 0.00 C ATOM 241 O LEU A 18 5.211 -11.178 5.645 1.00 0.00 O ATOM 242 CB LEU A 18 6.115 -13.103 3.321 1.00 0.00 C ATOM 243 CG LEU A 18 7.623 -12.918 3.144 1.00 0.00 C ATOM 244 CD1 LEU A 18 8.364 -13.705 4.226 1.00 0.00 C ATOM 245 CD2 LEU A 18 8.039 -13.434 1.766 1.00 0.00 C ATOM 0 H LEU A 18 6.847 -10.833 2.010 1.00 0.00 H new ATOM 0 HA LEU A 18 4.346 -11.872 3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.910 -13.629 4.253 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.717 -13.718 2.514 1.00 0.00 H new ATOM 0 HG LEU A 18 7.872 -11.860 3.229 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.439 -13.573 4.100 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.066 -13.340 5.209 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.116 -14.763 4.141 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.113 -13.303 1.638 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.790 -14.492 1.683 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.511 -12.875 0.994 1.00 0.00 H new ATOM 257 N GLU A 19 6.765 -10.100 4.538 1.00 0.00 N ATOM 258 CA GLU A 19 7.141 -9.341 5.750 1.00 0.00 C ATOM 259 C GLU A 19 5.917 -8.574 6.227 1.00 0.00 C ATOM 260 O GLU A 19 4.815 -8.798 5.768 1.00 0.00 O ATOM 261 CB GLU A 19 8.278 -8.368 5.423 1.00 0.00 C ATOM 262 CG GLU A 19 7.788 -7.306 4.437 1.00 0.00 C ATOM 263 CD GLU A 19 8.311 -7.627 3.035 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.719 -8.756 2.820 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.297 -6.737 2.203 1.00 0.00 O ATOM 0 H GLU A 19 7.302 -9.881 3.699 1.00 0.00 H new ATOM 0 HA GLU A 19 7.484 -10.020 6.530 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.634 -7.892 6.336 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.121 -8.911 4.997 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.698 -7.275 4.432 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.133 -6.320 4.748 1.00 0.00 H new ATOM 272 N TYR A 20 6.094 -7.681 7.142 1.00 0.00 N ATOM 273 CA TYR A 20 4.921 -6.910 7.639 1.00 0.00 C ATOM 274 C TYR A 20 5.186 -5.412 7.567 1.00 0.00 C ATOM 275 O TYR A 20 6.184 -4.909 8.045 1.00 0.00 O ATOM 276 CB TYR A 20 4.596 -7.295 9.078 1.00 0.00 C ATOM 277 CG TYR A 20 3.312 -6.615 9.490 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.187 -6.687 8.658 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.245 -5.908 10.696 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.995 -6.054 9.032 1.00 0.00 C ATOM 281 CE2 TYR A 20 2.054 -5.274 11.072 1.00 0.00 C ATOM 282 CZ TYR A 20 0.930 -5.347 10.239 1.00 0.00 C ATOM 283 OH TYR A 20 -0.243 -4.721 10.609 1.00 0.00 O ATOM 0 H TYR A 20 6.990 -7.446 7.570 1.00 0.00 H new ATOM 0 HA TYR A 20 4.072 -7.152 7.000 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.494 -8.377 9.165 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.409 -6.998 9.740 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.239 -7.232 7.727 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.112 -5.851 11.337 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.128 -6.111 8.391 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.002 -4.729 12.003 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.794 -5.341 11.131 1.00 0.00 H new ATOM 293 N ARG A 21 4.272 -4.708 6.978 1.00 0.00 N ATOM 294 CA ARG A 21 4.397 -3.232 6.853 1.00 0.00 C ATOM 295 C ARG A 21 3.009 -2.668 6.558 1.00 0.00 C ATOM 296 O ARG A 21 2.673 -2.414 5.420 1.00 0.00 O ATOM 297 CB ARG A 21 5.354 -2.886 5.710 1.00 0.00 C ATOM 298 CG ARG A 21 6.795 -2.945 6.217 1.00 0.00 C ATOM 299 CD ARG A 21 7.533 -1.668 5.808 1.00 0.00 C ATOM 300 NE ARG A 21 8.576 -1.349 6.822 1.00 0.00 N ATOM 301 CZ ARG A 21 8.232 -1.105 8.058 1.00 0.00 C ATOM 302 NH1 ARG A 21 7.225 -0.315 8.312 1.00 0.00 N ATOM 303 NH2 ARG A 21 8.897 -1.651 9.039 1.00 0.00 N ATOM 0 H ARG A 21 3.424 -5.099 6.568 1.00 0.00 H new ATOM 0 HA ARG A 21 4.793 -2.804 7.774 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.219 -3.584 4.884 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.133 -1.890 5.325 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.806 -3.052 7.302 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.301 -3.818 5.805 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.992 -1.799 4.828 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.829 -0.840 5.722 1.00 0.00 H new ATOM 0 HE ARG A 21 9.559 -1.321 6.551 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.706 0.112 7.545 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.957 -0.125 9.278 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.685 -2.268 8.840 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.629 -1.461 10.005 1.00 0.00 H new ATOM 317 N PRO A 22 2.233 -2.504 7.592 1.00 0.00 N ATOM 318 CA PRO A 22 0.856 -2.006 7.466 1.00 0.00 C ATOM 319 C PRO A 22 0.833 -0.570 6.987 1.00 0.00 C ATOM 320 O PRO A 22 1.221 0.318 7.694 1.00 0.00 O ATOM 321 CB PRO A 22 0.289 -2.123 8.884 1.00 0.00 C ATOM 322 CG PRO A 22 1.508 -2.189 9.830 1.00 0.00 C ATOM 323 CD PRO A 22 2.666 -2.751 8.982 1.00 0.00 C ATOM 0 HA PRO A 22 0.275 -2.567 6.734 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.343 -1.268 9.122 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.330 -3.015 8.984 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.753 -1.202 10.222 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.304 -2.830 10.687 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.607 -2.247 9.204 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.822 -3.813 9.170 1.00 0.00 H new ATOM 331 N LEU A 23 0.377 -0.329 5.793 1.00 0.00 N ATOM 332 CA LEU A 23 0.327 1.065 5.304 1.00 0.00 C ATOM 333 C LEU A 23 -1.127 1.522 5.320 1.00 0.00 C ATOM 334 O LEU A 23 -2.019 0.788 4.937 1.00 0.00 O ATOM 335 CB LEU A 23 0.890 1.116 3.888 1.00 0.00 C ATOM 336 CG LEU A 23 2.133 0.232 3.829 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.947 -0.843 2.766 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.346 1.084 3.481 1.00 0.00 C ATOM 0 H LEU A 23 0.039 -1.036 5.140 1.00 0.00 H new ATOM 0 HA LEU A 23 0.921 1.723 5.938 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.145 0.770 3.171 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.141 2.141 3.617 1.00 0.00 H new ATOM 0 HG LEU A 23 2.286 -0.241 4.799 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.836 -1.473 2.726 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.080 -1.455 3.015 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.792 -0.372 1.795 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.234 0.453 3.439 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.192 1.558 2.512 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.482 1.851 4.243 1.00 0.00 H new ATOM 350 N CYS A 24 -1.382 2.715 5.769 1.00 0.00 N ATOM 351 CA CYS A 24 -2.795 3.187 5.809 1.00 0.00 C ATOM 352 C CYS A 24 -3.072 4.054 4.580 1.00 0.00 C ATOM 353 O CYS A 24 -2.169 4.551 3.936 1.00 0.00 O ATOM 354 CB CYS A 24 -3.071 3.966 7.102 1.00 0.00 C ATOM 355 SG CYS A 24 -4.861 4.144 7.320 1.00 0.00 S ATOM 0 H CYS A 24 -0.685 3.379 6.107 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.463 2.325 5.795 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.639 3.443 7.955 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.599 4.947 7.057 1.00 0.00 H new ATOM 360 N GLY A 25 -4.317 4.200 4.230 1.00 0.00 N ATOM 361 CA GLY A 25 -4.679 4.989 3.018 1.00 0.00 C ATOM 362 C GLY A 25 -5.502 6.217 3.379 1.00 0.00 C ATOM 363 O GLY A 25 -5.899 6.405 4.511 1.00 0.00 O ATOM 0 H GLY A 25 -5.109 3.803 4.736 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.772 5.297 2.499 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.243 4.361 2.329 1.00 0.00 H new ATOM 367 N SER A 26 -5.778 7.052 2.412 1.00 0.00 N ATOM 368 CA SER A 26 -6.598 8.260 2.695 1.00 0.00 C ATOM 369 C SER A 26 -8.036 7.818 2.972 1.00 0.00 C ATOM 370 O SER A 26 -8.847 8.575 3.469 1.00 0.00 O ATOM 371 CB SER A 26 -6.572 9.198 1.488 1.00 0.00 C ATOM 372 OG SER A 26 -7.158 10.441 1.848 1.00 0.00 O ATOM 0 H SER A 26 -5.472 6.948 1.445 1.00 0.00 H new ATOM 0 HA SER A 26 -6.196 8.788 3.560 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.546 9.350 1.153 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.117 8.753 0.655 1.00 0.00 H new ATOM 0 HG SER A 26 -7.911 10.284 2.455 1.00 0.00 H new ATOM 378 N ASP A 27 -8.354 6.589 2.658 1.00 0.00 N ATOM 379 CA ASP A 27 -9.732 6.083 2.905 1.00 0.00 C ATOM 380 C ASP A 27 -9.860 5.656 4.371 1.00 0.00 C ATOM 381 O ASP A 27 -10.938 5.363 4.848 1.00 0.00 O ATOM 382 CB ASP A 27 -10.002 4.886 1.988 1.00 0.00 C ATOM 383 CG ASP A 27 -9.242 3.660 2.501 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.024 3.718 2.542 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.890 2.684 2.841 1.00 0.00 O ATOM 0 H ASP A 27 -7.714 5.913 2.240 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.458 6.868 2.695 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.071 4.675 1.955 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.691 5.119 0.970 1.00 0.00 H new ATOM 390 N ASN A 28 -8.762 5.623 5.083 1.00 0.00 N ATOM 391 CA ASN A 28 -8.797 5.222 6.522 1.00 0.00 C ATOM 392 C ASN A 28 -8.787 3.698 6.638 1.00 0.00 C ATOM 393 O ASN A 28 -9.396 3.129 7.523 1.00 0.00 O ATOM 394 CB ASN A 28 -10.060 5.778 7.189 1.00 0.00 C ATOM 395 CG ASN A 28 -9.800 5.988 8.682 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.271 5.118 9.347 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.153 7.112 9.243 1.00 0.00 N ATOM 0 H ASN A 28 -7.836 5.859 4.726 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.918 5.627 7.023 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.345 6.721 6.723 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.892 5.088 7.048 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.985 7.260 10.238 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.597 7.843 8.686 1.00 0.00 H new ATOM 404 N LYS A 29 -8.098 3.029 5.755 1.00 0.00 N ATOM 405 CA LYS A 29 -8.046 1.547 5.817 1.00 0.00 C ATOM 406 C LYS A 29 -6.585 1.097 5.912 1.00 0.00 C ATOM 407 O LYS A 29 -5.697 1.726 5.372 1.00 0.00 O ATOM 408 CB LYS A 29 -8.679 0.976 4.551 1.00 0.00 C ATOM 409 CG LYS A 29 -8.390 -0.517 4.481 1.00 0.00 C ATOM 410 CD LYS A 29 -9.672 -1.269 4.122 1.00 0.00 C ATOM 411 CE LYS A 29 -9.325 -2.700 3.712 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.878 -3.649 4.720 1.00 0.00 N ATOM 0 H LYS A 29 -7.568 3.449 4.992 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.591 1.190 6.691 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.755 1.151 4.556 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.279 1.478 3.671 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.619 -0.714 3.736 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.005 -0.869 5.438 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.352 -1.278 4.974 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.188 -0.761 3.308 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.736 -2.918 2.726 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.244 -2.818 3.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.644 -4.624 4.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.465 -3.444 5.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.911 -3.542 4.768 1.00 0.00 H new ATOM 426 N THR A 30 -6.325 0.014 6.595 1.00 0.00 N ATOM 427 CA THR A 30 -4.918 -0.466 6.721 1.00 0.00 C ATOM 428 C THR A 30 -4.616 -1.487 5.623 1.00 0.00 C ATOM 429 O THR A 30 -5.504 -2.062 5.027 1.00 0.00 O ATOM 430 CB THR A 30 -4.716 -1.126 8.092 1.00 0.00 C ATOM 431 OG1 THR A 30 -5.051 -0.199 9.116 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.253 -1.560 8.252 1.00 0.00 C ATOM 0 H THR A 30 -7.024 -0.558 7.070 1.00 0.00 H new ATOM 0 HA THR A 30 -4.244 0.385 6.621 1.00 0.00 H new ATOM 0 HB THR A 30 -5.359 -2.003 8.167 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.924 -0.619 9.992 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.117 -2.028 9.227 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.997 -2.273 7.469 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.604 -0.688 8.174 1.00 0.00 H new ATOM 440 N TYR A 31 -3.361 -1.727 5.375 1.00 0.00 N ATOM 441 CA TYR A 31 -2.962 -2.720 4.346 1.00 0.00 C ATOM 442 C TYR A 31 -1.795 -3.523 4.911 1.00 0.00 C ATOM 443 O TYR A 31 -0.710 -3.011 5.074 1.00 0.00 O ATOM 444 CB TYR A 31 -2.559 -2.010 3.049 1.00 0.00 C ATOM 445 CG TYR A 31 -3.779 -1.357 2.447 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.740 -2.137 1.794 1.00 0.00 C ATOM 447 CD2 TYR A 31 -3.950 0.029 2.541 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.871 -1.532 1.235 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.079 0.635 1.982 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.041 -0.146 1.329 1.00 0.00 C ATOM 451 OH TYR A 31 -7.156 0.451 0.778 1.00 0.00 O ATOM 0 H TYR A 31 -2.583 -1.269 5.850 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.794 -3.383 4.108 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.793 -1.262 3.252 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.129 -2.724 2.347 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.609 -3.207 1.721 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.209 0.631 3.046 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.612 -2.134 0.731 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.209 1.705 2.054 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.119 1.418 0.933 1.00 0.00 H new ATOM 461 N GLY A 32 -2.041 -4.764 5.253 1.00 0.00 N ATOM 462 CA GLY A 32 -0.987 -5.625 5.874 1.00 0.00 C ATOM 463 C GLY A 32 0.416 -5.200 5.444 1.00 0.00 C ATOM 464 O GLY A 32 1.251 -4.887 6.268 1.00 0.00 O ATOM 0 H GLY A 32 -2.943 -5.224 5.126 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.067 -5.571 6.960 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.154 -6.665 5.593 1.00 0.00 H new ATOM 468 N ASN A 33 0.694 -5.180 4.171 1.00 0.00 N ATOM 469 CA ASN A 33 2.057 -4.764 3.738 1.00 0.00 C ATOM 470 C ASN A 33 1.982 -3.929 2.471 1.00 0.00 C ATOM 471 O ASN A 33 0.926 -3.498 2.051 1.00 0.00 O ATOM 472 CB ASN A 33 2.945 -5.988 3.502 1.00 0.00 C ATOM 473 CG ASN A 33 2.350 -6.882 2.414 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.342 -6.554 1.821 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.945 -8.010 2.128 1.00 0.00 N ATOM 0 H ASN A 33 0.048 -5.429 3.422 1.00 0.00 H new ATOM 0 HA ASN A 33 2.495 -4.161 4.533 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.945 -5.668 3.210 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.049 -6.553 4.428 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.563 -8.619 1.404 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.791 -8.281 2.629 1.00 0.00 H new ATOM 482 N LYS A 34 3.109 -3.675 1.878 1.00 0.00 N ATOM 483 CA LYS A 34 3.140 -2.838 0.650 1.00 0.00 C ATOM 484 C LYS A 34 2.198 -3.407 -0.418 1.00 0.00 C ATOM 485 O LYS A 34 1.432 -2.686 -1.018 1.00 0.00 O ATOM 486 CB LYS A 34 4.569 -2.780 0.104 1.00 0.00 C ATOM 487 CG LYS A 34 5.287 -4.108 0.373 1.00 0.00 C ATOM 488 CD LYS A 34 6.416 -4.294 -0.643 1.00 0.00 C ATOM 489 CE LYS A 34 5.823 -4.546 -2.030 1.00 0.00 C ATOM 490 NZ LYS A 34 6.925 -4.761 -3.009 1.00 0.00 N ATOM 0 H LYS A 34 4.018 -4.013 2.193 1.00 0.00 H new ATOM 0 HA LYS A 34 2.805 -1.832 0.905 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.550 -2.578 -0.967 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.114 -1.961 0.574 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.690 -4.117 1.386 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.581 -4.936 0.304 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.050 -3.408 -0.663 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.049 -5.132 -0.349 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.169 -5.418 -2.005 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.211 -3.697 -2.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.523 -4.916 -3.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.542 -3.924 -3.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.481 -5.594 -2.729 1.00 0.00 H new ATOM 504 N CYS A 35 2.246 -4.684 -0.668 1.00 0.00 N ATOM 505 CA CYS A 35 1.346 -5.265 -1.703 1.00 0.00 C ATOM 506 C CYS A 35 -0.096 -4.884 -1.396 1.00 0.00 C ATOM 507 O CYS A 35 -0.812 -4.374 -2.233 1.00 0.00 O ATOM 508 CB CYS A 35 1.463 -6.785 -1.679 1.00 0.00 C ATOM 509 SG CYS A 35 0.338 -7.495 -2.906 1.00 0.00 S ATOM 0 H CYS A 35 2.865 -5.348 -0.204 1.00 0.00 H new ATOM 0 HA CYS A 35 1.632 -4.882 -2.683 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.489 -7.085 -1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.221 -7.164 -0.686 1.00 0.00 H new ATOM 514 N ASN A 36 -0.529 -5.147 -0.201 1.00 0.00 N ATOM 515 CA ASN A 36 -1.932 -4.825 0.174 1.00 0.00 C ATOM 516 C ASN A 36 -2.185 -3.314 0.068 1.00 0.00 C ATOM 517 O ASN A 36 -3.294 -2.886 -0.181 1.00 0.00 O ATOM 518 CB ASN A 36 -2.188 -5.282 1.612 1.00 0.00 C ATOM 519 CG ASN A 36 -2.513 -6.778 1.619 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.663 -7.163 1.542 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.540 -7.642 1.712 1.00 0.00 N ATOM 0 H ASN A 36 0.030 -5.574 0.538 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.606 -5.342 -0.508 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.311 -5.086 2.229 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.014 -4.717 2.043 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.744 -8.641 1.720 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.575 -7.318 1.777 1.00 0.00 H new ATOM 528 N PHE A 37 -1.182 -2.498 0.267 1.00 0.00 N ATOM 529 CA PHE A 37 -1.411 -1.023 0.187 1.00 0.00 C ATOM 530 C PHE A 37 -1.588 -0.581 -1.258 1.00 0.00 C ATOM 531 O PHE A 37 -2.610 -0.052 -1.650 1.00 0.00 O ATOM 532 CB PHE A 37 -0.230 -0.251 0.792 1.00 0.00 C ATOM 533 CG PHE A 37 -0.453 1.208 0.543 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.723 1.738 0.711 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.593 2.007 0.101 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.964 3.089 0.436 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.368 3.364 -0.173 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.916 3.906 -0.006 1.00 0.00 C ATOM 0 H PHE A 37 -0.226 -2.783 0.479 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.318 -0.806 0.752 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.154 -0.448 1.861 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.708 -0.575 0.341 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.529 1.107 1.055 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.578 1.584 -0.032 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.955 3.500 0.564 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.180 3.990 -0.511 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.095 4.950 -0.218 1.00 0.00 H new ATOM 548 N CYS A 38 -0.577 -0.764 -2.035 1.00 0.00 N ATOM 549 CA CYS A 38 -0.634 -0.342 -3.463 1.00 0.00 C ATOM 550 C CYS A 38 -1.841 -0.988 -4.138 1.00 0.00 C ATOM 551 O CYS A 38 -2.589 -0.326 -4.810 1.00 0.00 O ATOM 552 CB CYS A 38 0.664 -0.747 -4.184 1.00 0.00 C ATOM 553 SG CYS A 38 0.343 -1.099 -5.937 1.00 0.00 S ATOM 0 H CYS A 38 0.303 -1.193 -1.748 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.736 0.742 -3.516 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.399 0.054 -4.097 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.093 -1.627 -3.704 1.00 0.00 H new ATOM 558 N ASN A 39 -2.035 -2.269 -3.987 1.00 0.00 N ATOM 559 CA ASN A 39 -3.201 -2.916 -4.645 1.00 0.00 C ATOM 560 C ASN A 39 -4.412 -1.998 -4.487 1.00 0.00 C ATOM 561 O ASN A 39 -5.268 -1.914 -5.343 1.00 0.00 O ATOM 562 CB ASN A 39 -3.468 -4.259 -3.973 1.00 0.00 C ATOM 563 CG ASN A 39 -3.073 -5.386 -4.912 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.811 -5.731 -5.810 1.00 0.00 O ATOM 565 ND2 ASN A 39 -1.933 -5.980 -4.740 1.00 0.00 N ATOM 0 H ASN A 39 -1.440 -2.891 -3.440 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.004 -3.083 -5.704 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -2.902 -4.331 -3.044 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.523 -4.343 -3.711 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.655 -6.740 -5.361 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.314 -5.687 -3.984 1.00 0.00 H new ATOM 572 N ALA A 40 -4.446 -1.269 -3.408 1.00 0.00 N ATOM 573 CA ALA A 40 -5.552 -0.306 -3.187 1.00 0.00 C ATOM 574 C ALA A 40 -5.332 0.868 -4.138 1.00 0.00 C ATOM 575 O ALA A 40 -6.220 1.284 -4.849 1.00 0.00 O ATOM 576 CB ALA A 40 -5.512 0.186 -1.738 1.00 0.00 C ATOM 0 H ALA A 40 -3.748 -1.301 -2.665 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.520 -0.772 -3.372 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.324 0.894 -1.572 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.626 -0.662 -1.063 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.558 0.676 -1.547 1.00 0.00 H new ATOM 582 N VAL A 41 -4.135 1.390 -4.153 1.00 0.00 N ATOM 583 CA VAL A 41 -3.803 2.530 -5.057 1.00 0.00 C ATOM 584 C VAL A 41 -4.117 2.166 -6.512 1.00 0.00 C ATOM 585 O VAL A 41 -4.877 2.832 -7.179 1.00 0.00 O ATOM 586 CB VAL A 41 -2.305 2.822 -4.956 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.917 3.883 -5.990 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.975 3.318 -3.550 1.00 0.00 C ATOM 0 H VAL A 41 -3.362 1.070 -3.569 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.393 3.397 -4.760 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.742 1.910 -5.154 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.849 4.090 -5.916 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.148 3.517 -6.991 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.478 4.798 -5.800 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.907 3.526 -3.479 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.537 4.229 -3.345 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.245 2.553 -2.822 1.00 0.00 H new ATOM 598 N VAL A 42 -3.500 1.131 -7.019 1.00 0.00 N ATOM 599 CA VAL A 42 -3.722 0.735 -8.425 1.00 0.00 C ATOM 600 C VAL A 42 -5.200 0.388 -8.662 1.00 0.00 C ATOM 601 O VAL A 42 -5.692 0.491 -9.768 1.00 0.00 O ATOM 602 CB VAL A 42 -2.819 -0.463 -8.747 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.919 -1.529 -7.654 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.237 -1.059 -10.080 1.00 0.00 C ATOM 0 H VAL A 42 -2.845 0.541 -6.506 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.471 1.565 -9.085 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.786 -0.120 -8.799 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.270 -2.368 -7.904 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.609 -1.102 -6.700 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.949 -1.877 -7.578 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.598 -1.911 -10.314 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.274 -1.388 -10.022 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.138 -0.306 -10.862 1.00 0.00 H new ATOM 614 N GLU A 43 -5.928 0.013 -7.641 1.00 0.00 N ATOM 615 CA GLU A 43 -7.373 -0.291 -7.841 1.00 0.00 C ATOM 616 C GLU A 43 -8.159 1.004 -7.646 1.00 0.00 C ATOM 617 O GLU A 43 -9.309 1.118 -8.019 1.00 0.00 O ATOM 618 CB GLU A 43 -7.836 -1.332 -6.821 1.00 0.00 C ATOM 619 CG GLU A 43 -8.854 -2.261 -7.475 1.00 0.00 C ATOM 620 CD GLU A 43 -10.263 -1.704 -7.260 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.407 -0.812 -6.440 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.174 -2.178 -7.919 1.00 0.00 O ATOM 0 H GLU A 43 -5.586 -0.095 -6.686 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.537 -0.691 -8.842 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.984 -1.906 -6.458 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.280 -0.838 -5.956 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.646 -2.353 -8.541 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.777 -3.261 -7.048 1.00 0.00 H new ATOM 629 N SER A 44 -7.524 1.983 -7.064 1.00 0.00 N ATOM 630 CA SER A 44 -8.189 3.291 -6.829 1.00 0.00 C ATOM 631 C SER A 44 -7.645 4.320 -7.825 1.00 0.00 C ATOM 632 O SER A 44 -8.028 5.471 -7.809 1.00 0.00 O ATOM 633 CB SER A 44 -7.884 3.757 -5.405 1.00 0.00 C ATOM 634 OG SER A 44 -9.076 4.221 -4.790 1.00 0.00 O ATOM 0 H SER A 44 -6.559 1.929 -6.737 1.00 0.00 H new ATOM 0 HA SER A 44 -9.266 3.188 -6.961 1.00 0.00 H new ATOM 0 HB2 SER A 44 -7.460 2.937 -4.826 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.139 4.552 -5.424 1.00 0.00 H new ATOM 0 HG SER A 44 -9.126 5.197 -4.869 1.00 0.00 H new ATOM 640 N ASN A 45 -6.740 3.913 -8.679 1.00 0.00 N ATOM 641 CA ASN A 45 -6.145 4.852 -9.668 1.00 0.00 C ATOM 642 C ASN A 45 -5.434 5.991 -8.927 1.00 0.00 C ATOM 643 O ASN A 45 -5.202 7.055 -9.464 1.00 0.00 O ATOM 644 CB ASN A 45 -7.221 5.392 -10.631 1.00 0.00 C ATOM 645 CG ASN A 45 -7.909 6.638 -10.064 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.149 6.554 -9.668 1.00 0.00 O flip ATOM 647 ND2 ASN A 45 -7.325 7.700 -9.998 1.00 0.00 N flip ATOM 0 H ASN A 45 -6.386 2.958 -8.731 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.412 4.318 -10.273 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -6.764 5.633 -11.591 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.965 4.618 -10.818 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -6.355 7.769 -10.307 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.804 8.524 -9.634 1.00 0.00 H new ATOM 654 N GLY A 46 -5.058 5.749 -7.700 1.00 0.00 N ATOM 655 CA GLY A 46 -4.332 6.789 -6.911 1.00 0.00 C ATOM 656 C GLY A 46 -5.316 7.682 -6.152 1.00 0.00 C ATOM 657 O GLY A 46 -4.957 8.735 -5.663 1.00 0.00 O ATOM 0 H GLY A 46 -5.223 4.872 -7.207 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.652 6.309 -6.207 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.722 7.398 -7.578 1.00 0.00 H new ATOM 661 N THR A 47 -6.541 7.261 -6.016 1.00 0.00 N ATOM 662 CA THR A 47 -7.522 8.080 -5.248 1.00 0.00 C ATOM 663 C THR A 47 -7.384 7.728 -3.765 1.00 0.00 C ATOM 664 O THR A 47 -7.911 8.399 -2.900 1.00 0.00 O ATOM 665 CB THR A 47 -8.943 7.772 -5.716 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.213 6.391 -5.534 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.081 8.127 -7.191 1.00 0.00 C ATOM 0 H THR A 47 -6.906 6.390 -6.401 1.00 0.00 H new ATOM 0 HA THR A 47 -7.325 9.140 -5.407 1.00 0.00 H new ATOM 0 HB THR A 47 -9.652 8.360 -5.133 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.976 5.901 -6.349 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.095 7.907 -7.525 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.875 9.188 -7.331 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.372 7.540 -7.774 1.00 0.00 H new ATOM 675 N LEU A 48 -6.674 6.672 -3.475 1.00 0.00 N ATOM 676 CA LEU A 48 -6.483 6.249 -2.059 1.00 0.00 C ATOM 677 C LEU A 48 -5.418 7.135 -1.409 1.00 0.00 C ATOM 678 O LEU A 48 -5.609 7.685 -0.348 1.00 0.00 O ATOM 679 CB LEU A 48 -6.042 4.757 -2.050 1.00 0.00 C ATOM 680 CG LEU A 48 -4.660 4.563 -1.388 1.00 0.00 C ATOM 681 CD1 LEU A 48 -4.742 4.900 0.101 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.206 3.113 -1.548 1.00 0.00 C ATOM 0 H LEU A 48 -6.214 6.079 -4.166 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.409 6.354 -1.494 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.785 4.163 -1.518 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.009 4.383 -3.073 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.944 5.226 -1.873 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.763 4.761 0.560 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.055 5.937 0.223 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.466 4.243 0.583 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.231 2.983 -1.079 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.929 2.451 -1.072 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.134 2.869 -2.608 1.00 0.00 H new ATOM 694 N THR A 49 -4.297 7.231 -2.045 1.00 0.00 N ATOM 695 CA THR A 49 -3.156 8.014 -1.526 1.00 0.00 C ATOM 696 C THR A 49 -2.798 7.539 -0.129 1.00 0.00 C ATOM 697 O THR A 49 -3.604 7.524 0.777 1.00 0.00 O ATOM 698 CB THR A 49 -3.470 9.497 -1.506 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.733 9.726 -0.899 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.473 10.033 -2.934 1.00 0.00 C ATOM 0 H THR A 49 -4.117 6.779 -2.942 1.00 0.00 H new ATOM 0 HA THR A 49 -2.307 7.859 -2.191 1.00 0.00 H new ATOM 0 HB THR A 49 -2.708 10.016 -0.925 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.977 8.952 -0.349 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.699 11.099 -2.922 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.493 9.875 -3.384 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.230 9.509 -3.518 1.00 0.00 H new ATOM 708 N LEU A 50 -1.575 7.154 0.039 1.00 0.00 N ATOM 709 CA LEU A 50 -1.107 6.674 1.348 1.00 0.00 C ATOM 710 C LEU A 50 -1.366 7.758 2.392 1.00 0.00 C ATOM 711 O LEU A 50 -1.534 8.919 2.073 1.00 0.00 O ATOM 712 CB LEU A 50 0.394 6.410 1.227 1.00 0.00 C ATOM 713 CG LEU A 50 1.019 6.126 2.589 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.594 4.740 3.077 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.533 6.165 2.420 1.00 0.00 C ATOM 0 H LEU A 50 -0.866 7.153 -0.695 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.627 5.765 1.649 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.564 5.563 0.563 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.882 7.273 0.774 1.00 0.00 H new ATOM 0 HG LEU A 50 0.693 6.866 3.319 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.044 4.543 4.050 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.492 4.702 3.165 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.927 3.985 2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.011 5.965 3.379 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.838 5.408 1.697 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.834 7.150 2.063 1.00 0.00 H new ATOM 727 N SER A 51 -1.391 7.389 3.630 1.00 0.00 N ATOM 728 CA SER A 51 -1.627 8.385 4.707 1.00 0.00 C ATOM 729 C SER A 51 -0.379 8.449 5.565 1.00 0.00 C ATOM 730 O SER A 51 0.073 9.496 5.984 1.00 0.00 O ATOM 731 CB SER A 51 -2.788 7.905 5.566 1.00 0.00 C ATOM 732 OG SER A 51 -2.668 6.507 5.759 1.00 0.00 O ATOM 0 H SER A 51 -1.257 6.430 3.951 1.00 0.00 H new ATOM 0 HA SER A 51 -1.855 9.364 4.286 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.784 8.420 6.527 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.737 8.139 5.083 1.00 0.00 H new ATOM 0 HG SER A 51 -1.979 6.328 6.432 1.00 0.00 H new ATOM 738 N HIS A 52 0.165 7.306 5.823 1.00 0.00 N ATOM 739 CA HIS A 52 1.389 7.206 6.660 1.00 0.00 C ATOM 740 C HIS A 52 1.809 5.745 6.739 1.00 0.00 C ATOM 741 O HIS A 52 1.018 4.846 6.526 1.00 0.00 O ATOM 742 CB HIS A 52 1.075 7.679 8.076 1.00 0.00 C ATOM 743 CG HIS A 52 0.043 6.749 8.648 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.896 5.965 8.034 1.00 0.00 N flip ATOM 745 CD2 HIS A 52 -0.087 6.499 10.005 1.00 0.00 C flip ATOM 746 CE1 HIS A 52 -1.600 5.237 8.982 1.00 0.00 C flip ATOM 747 NE2 HIS A 52 -1.075 5.592 10.151 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.191 6.413 5.484 1.00 0.00 H new ATOM 0 HA HIS A 52 2.179 7.817 6.223 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.976 7.675 8.690 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.702 8.703 8.064 1.00 0.00 H new ATOM 0 HD2 HIS A 52 0.494 6.947 10.798 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.401 4.534 8.808 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -1.383 5.223 11.051 1.00 0.00 H new ATOM 755 N PHE A 53 3.037 5.498 7.066 1.00 0.00 N ATOM 756 CA PHE A 53 3.492 4.090 7.184 1.00 0.00 C ATOM 757 C PHE A 53 3.027 3.516 8.524 1.00 0.00 C ATOM 758 O PHE A 53 3.155 4.135 9.562 1.00 0.00 O ATOM 759 CB PHE A 53 5.011 4.032 7.091 1.00 0.00 C ATOM 760 CG PHE A 53 5.409 4.298 5.665 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.500 5.615 5.210 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.676 3.233 4.794 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.858 5.874 3.887 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.036 3.492 3.466 1.00 0.00 C ATOM 765 CZ PHE A 53 6.126 4.814 3.012 1.00 0.00 C ATOM 0 H PHE A 53 3.746 6.205 7.257 1.00 0.00 H new ATOM 0 HA PHE A 53 3.065 3.500 6.373 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.460 4.771 7.754 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.374 3.055 7.410 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.293 6.434 5.883 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.604 2.215 5.146 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.929 6.893 3.537 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.244 2.674 2.793 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.402 5.016 1.988 1.00 0.00 H new ATOM 775 N GLY A 54 2.486 2.336 8.494 1.00 0.00 N ATOM 776 CA GLY A 54 1.996 1.686 9.747 1.00 0.00 C ATOM 777 C GLY A 54 0.465 1.562 9.709 1.00 0.00 C ATOM 778 O GLY A 54 -0.167 1.846 8.710 1.00 0.00 O ATOM 0 H GLY A 54 2.358 1.783 7.647 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.447 0.699 9.855 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.300 2.272 10.614 1.00 0.00 H new ATOM 782 N LYS A 55 -0.137 1.159 10.794 1.00 0.00 N ATOM 783 CA LYS A 55 -1.625 1.037 10.820 1.00 0.00 C ATOM 784 C LYS A 55 -2.232 2.359 11.289 1.00 0.00 C ATOM 785 O LYS A 55 -1.786 2.952 12.251 1.00 0.00 O ATOM 786 CB LYS A 55 -2.067 -0.093 11.768 1.00 0.00 C ATOM 787 CG LYS A 55 -0.949 -0.441 12.757 1.00 0.00 C ATOM 788 CD LYS A 55 -1.523 -1.275 13.903 1.00 0.00 C ATOM 789 CE LYS A 55 -1.596 -2.744 13.480 1.00 0.00 C ATOM 790 NZ LYS A 55 -0.233 -3.227 13.121 1.00 0.00 N ATOM 0 H LYS A 55 0.335 0.909 11.663 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.972 0.801 9.814 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.960 0.212 12.314 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.334 -0.977 11.188 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.160 -0.995 12.250 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.497 0.471 13.147 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.898 -1.172 14.790 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.516 -0.912 14.169 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.005 -3.347 14.291 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.268 -2.855 12.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.222 -3.528 12.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.455 -2.459 13.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.022 -4.031 13.729 1.00 0.00 H new ATOM 804 N CYS A 56 -3.248 2.827 10.618 1.00 0.00 N ATOM 805 CA CYS A 56 -3.883 4.112 11.026 1.00 0.00 C ATOM 806 C CYS A 56 -4.095 4.116 12.542 1.00 0.00 C ATOM 807 O CYS A 56 -3.666 5.066 13.177 1.00 0.00 O ATOM 808 CB CYS A 56 -5.232 4.261 10.320 1.00 0.00 C ATOM 809 SG CYS A 56 -5.051 5.379 8.907 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.683 3.171 13.041 1.00 0.00 O ATOM 0 H CYS A 56 -3.666 2.375 9.805 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.235 4.943 10.748 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.589 3.287 9.984 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.977 4.651 11.014 1.00 0.00 H new