USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ILE N :NH3+ -114:sc= -0.185 (180deg=-0.319) USER MOD Single : A 2 ASN : amide:sc= -0.0466 X(o=-0.047,f=-0.047) USER MOD Single : A 4 LYS NZ :NH3+ 162:sc= -0.0344 (180deg=-0.325) USER MOD Single : A 6 SER OG : rot 180:sc= -0.276 USER MOD Single : A 9 GLN : amide:sc= -0.372 X(o=-0.37,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -164:sc= -0.0216 (180deg=-0.272) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.401 K(o=-0.4,f=-1.9) USER MOD Single : A 28 LYS NZ :NH3+ -157:sc= -0.0504 (180deg=-0.386) USER MOD Single : A 29 LYS NZ :NH3+ 158:sc= -0.143 (180deg=-0.684) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.159 0.607 -0.334 1.00 73.50 N ATOM 2 CA ILE A 1 1.902 0.682 -1.586 1.00 10.15 C ATOM 3 C ILE A 1 3.344 0.223 -1.397 1.00 51.01 C ATOM 4 O ILE A 1 3.934 0.419 -0.336 1.00 24.52 O ATOM 5 CB ILE A 1 1.901 2.113 -2.155 1.00 70.04 C ATOM 6 CG1 ILE A 1 2.463 3.096 -1.126 1.00 34.32 C ATOM 7 CG2 ILE A 1 0.494 2.517 -2.569 1.00 11.30 C ATOM 8 CD1 ILE A 1 3.084 4.328 -1.744 1.00 4.52 C ATOM 0 H1 ILE A 1 0.414 -0.115 -0.415 1.00 73.50 H new ATOM 0 H2 ILE A 1 1.806 0.352 0.439 1.00 73.50 H new ATOM 0 H3 ILE A 1 0.726 1.530 -0.132 1.00 73.50 H new ATOM 0 HA ILE A 1 1.401 0.019 -2.291 1.00 10.15 H new ATOM 0 HB ILE A 1 2.540 2.137 -3.038 1.00 70.04 H new ATOM 0 HG12 ILE A 1 1.662 3.402 -0.452 1.00 34.32 H new ATOM 0 HG13 ILE A 1 3.212 2.586 -0.520 1.00 34.32 H new ATOM 0 HG21 ILE A 1 0.509 3.531 -2.969 1.00 11.30 H new ATOM 0 HG22 ILE A 1 0.128 1.831 -3.333 1.00 11.30 H new ATOM 0 HG23 ILE A 1 -0.165 2.479 -1.702 1.00 11.30 H new ATOM 0 HD11 ILE A 1 3.461 4.980 -0.956 1.00 4.52 H new ATOM 0 HD12 ILE A 1 3.907 4.033 -2.396 1.00 4.52 H new ATOM 0 HD13 ILE A 1 2.333 4.861 -2.327 1.00 4.52 H new ATOM 20 N ASN A 2 3.905 -0.387 -2.436 1.00 24.22 N ATOM 21 CA ASN A 2 5.279 -0.873 -2.385 1.00 64.44 C ATOM 22 C ASN A 2 6.269 0.287 -2.433 1.00 20.12 C ATOM 23 O ASN A 2 6.458 0.913 -3.476 1.00 4.34 O ATOM 24 CB ASN A 2 5.546 -1.833 -3.547 1.00 33.22 C ATOM 25 CG ASN A 2 4.445 -2.864 -3.709 1.00 41.20 C ATOM 26 OD1 ASN A 2 3.805 -2.945 -4.757 1.00 52.44 O ATOM 27 ND2 ASN A 2 4.220 -3.658 -2.669 1.00 1.24 N ATOM 0 H ASN A 2 3.430 -0.556 -3.323 1.00 24.22 H new ATOM 0 HA ASN A 2 5.415 -1.405 -1.443 1.00 64.44 H new ATOM 0 HB2 ASN A 2 5.645 -1.263 -4.471 1.00 33.22 H new ATOM 0 HB3 ASN A 2 6.496 -2.342 -3.383 1.00 33.22 H new ATOM 0 HD21 ASN A 2 3.492 -4.371 -2.720 1.00 1.24 H new ATOM 0 HD22 ASN A 2 4.775 -3.555 -1.819 1.00 1.24 H new ATOM 34 N VAL A 3 6.899 0.567 -1.296 1.00 55.52 N ATOM 35 CA VAL A 3 7.870 1.651 -1.208 1.00 22.13 C ATOM 36 C VAL A 3 9.181 1.165 -0.601 1.00 24.14 C ATOM 37 O VAL A 3 9.187 0.346 0.318 1.00 23.44 O ATOM 38 CB VAL A 3 7.330 2.822 -0.365 1.00 60.14 C ATOM 39 CG1 VAL A 3 8.348 3.951 -0.305 1.00 31.51 C ATOM 40 CG2 VAL A 3 6.006 3.316 -0.928 1.00 41.43 C ATOM 0 H VAL A 3 6.754 0.058 -0.424 1.00 55.52 H new ATOM 0 HA VAL A 3 8.050 1.998 -2.225 1.00 22.13 H new ATOM 0 HB VAL A 3 7.157 2.467 0.651 1.00 60.14 H new ATOM 0 HG11 VAL A 3 7.949 4.769 0.295 1.00 31.51 H new ATOM 0 HG12 VAL A 3 9.270 3.586 0.147 1.00 31.51 H new ATOM 0 HG13 VAL A 3 8.555 4.308 -1.314 1.00 31.51 H new ATOM 0 HG21 VAL A 3 5.638 4.143 -0.321 1.00 41.43 H new ATOM 0 HG22 VAL A 3 6.151 3.655 -1.954 1.00 41.43 H new ATOM 0 HG23 VAL A 3 5.279 2.504 -0.913 1.00 41.43 H new ATOM 50 N LYS A 4 10.293 1.676 -1.120 1.00 34.30 N ATOM 51 CA LYS A 4 11.612 1.296 -0.629 1.00 1.10 C ATOM 52 C LYS A 4 11.758 1.629 0.852 1.00 32.14 C ATOM 53 O LYS A 4 10.864 2.222 1.457 1.00 74.31 O ATOM 54 CB LYS A 4 12.702 2.009 -1.432 1.00 63.14 C ATOM 55 CG LYS A 4 12.472 3.503 -1.577 1.00 44.23 C ATOM 56 CD LYS A 4 13.685 4.199 -2.173 1.00 72.21 C ATOM 57 CE LYS A 4 13.561 5.712 -2.081 1.00 75.10 C ATOM 58 NZ LYS A 4 13.592 6.186 -0.670 1.00 13.22 N ATOM 0 H LYS A 4 10.306 2.355 -1.881 1.00 34.30 H new ATOM 0 HA LYS A 4 11.722 0.219 -0.754 1.00 1.10 H new ATOM 0 HB2 LYS A 4 13.665 1.843 -0.948 1.00 63.14 H new ATOM 0 HB3 LYS A 4 12.762 1.561 -2.424 1.00 63.14 H new ATOM 0 HG2 LYS A 4 11.603 3.678 -2.211 1.00 44.23 H new ATOM 0 HG3 LYS A 4 12.247 3.934 -0.601 1.00 44.23 H new ATOM 0 HD2 LYS A 4 14.585 3.874 -1.651 1.00 72.21 H new ATOM 0 HD3 LYS A 4 13.798 3.905 -3.216 1.00 72.21 H new ATOM 0 HE2 LYS A 4 14.374 6.178 -2.638 1.00 75.10 H new ATOM 0 HE3 LYS A 4 12.630 6.029 -2.550 1.00 75.10 H new ATOM 0 HZ1 LYS A 4 13.811 7.202 -0.650 1.00 13.22 H new ATOM 0 HZ2 LYS A 4 12.665 6.023 -0.229 1.00 13.22 H new ATOM 0 HZ3 LYS A 4 14.322 5.664 -0.144 1.00 13.22 H new ATOM 72 N CYS A 5 12.890 1.245 1.432 1.00 44.32 N ATOM 73 CA CYS A 5 13.154 1.504 2.842 1.00 23.41 C ATOM 74 C CYS A 5 14.420 2.338 3.015 1.00 41.23 C ATOM 75 O CYS A 5 15.379 2.194 2.257 1.00 43.03 O ATOM 76 CB CYS A 5 13.291 0.185 3.607 1.00 41.44 C ATOM 77 SG CYS A 5 12.690 0.256 5.325 1.00 55.53 S ATOM 0 H CYS A 5 13.640 0.753 0.947 1.00 44.32 H new ATOM 0 HA CYS A 5 12.312 2.066 3.246 1.00 23.41 H new ATOM 0 HB2 CYS A 5 12.742 -0.591 3.073 1.00 41.44 H new ATOM 0 HB3 CYS A 5 14.340 -0.112 3.612 1.00 41.44 H new ATOM 82 N SER A 6 14.415 3.211 4.017 1.00 32.12 N ATOM 83 CA SER A 6 15.561 4.071 4.288 1.00 54.31 C ATOM 84 C SER A 6 15.298 4.960 5.500 1.00 42.23 C ATOM 85 O SER A 6 14.153 5.137 5.918 1.00 4.25 O ATOM 86 CB SER A 6 15.876 4.936 3.066 1.00 72.23 C ATOM 87 OG SER A 6 16.827 5.938 3.382 1.00 54.15 O ATOM 0 H SER A 6 13.630 3.342 4.655 1.00 32.12 H new ATOM 0 HA SER A 6 16.419 3.435 4.505 1.00 54.31 H new ATOM 0 HB2 SER A 6 16.258 4.308 2.261 1.00 72.23 H new ATOM 0 HB3 SER A 6 14.961 5.401 2.700 1.00 72.23 H new ATOM 0 HG SER A 6 17.013 6.476 2.584 1.00 54.15 H new ATOM 93 N LEU A 7 16.367 5.517 6.059 1.00 14.21 N ATOM 94 CA LEU A 7 16.254 6.389 7.224 1.00 72.34 C ATOM 95 C LEU A 7 15.283 7.534 6.955 1.00 73.32 C ATOM 96 O LEU A 7 14.991 7.877 5.809 1.00 1.00 O ATOM 97 CB LEU A 7 17.627 6.947 7.602 1.00 53.41 C ATOM 98 CG LEU A 7 18.506 6.041 8.463 1.00 22.44 C ATOM 99 CD1 LEU A 7 19.896 6.638 8.622 1.00 54.33 C ATOM 100 CD2 LEU A 7 17.864 5.811 9.824 1.00 42.21 C ATOM 0 H LEU A 7 17.321 5.381 5.725 1.00 14.21 H new ATOM 0 HA LEU A 7 15.868 5.798 8.054 1.00 72.34 H new ATOM 0 HB2 LEU A 7 18.168 7.179 6.684 1.00 53.41 H new ATOM 0 HB3 LEU A 7 17.481 7.888 8.132 1.00 53.41 H new ATOM 0 HG LEU A 7 18.602 5.078 7.961 1.00 22.44 H new ATOM 0 HD11 LEU A 7 20.507 5.978 9.238 1.00 54.33 H new ATOM 0 HD12 LEU A 7 20.358 6.750 7.641 1.00 54.33 H new ATOM 0 HD13 LEU A 7 19.820 7.614 9.101 1.00 54.33 H new ATOM 0 HD21 LEU A 7 18.504 5.164 10.423 1.00 42.21 H new ATOM 0 HD22 LEU A 7 17.737 6.767 10.332 1.00 42.21 H new ATOM 0 HD23 LEU A 7 16.891 5.338 9.692 1.00 42.21 H new ATOM 112 N PRO A 8 14.770 8.142 8.035 1.00 25.53 N ATOM 113 CA PRO A 8 13.827 9.259 7.942 1.00 54.21 C ATOM 114 C PRO A 8 14.484 10.531 7.417 1.00 22.01 C ATOM 115 O PRO A 8 13.802 11.459 6.983 1.00 21.14 O ATOM 116 CB PRO A 8 13.363 9.454 9.388 1.00 45.23 C ATOM 117 CG PRO A 8 14.479 8.920 10.218 1.00 31.31 C ATOM 118 CD PRO A 8 15.074 7.785 9.431 1.00 32.34 C ATOM 0 HA PRO A 8 13.016 9.050 7.244 1.00 54.21 H new ATOM 0 HB2 PRO A 8 13.176 10.506 9.605 1.00 45.23 H new ATOM 0 HB3 PRO A 8 12.434 8.918 9.582 1.00 45.23 H new ATOM 0 HG2 PRO A 8 15.224 9.692 10.414 1.00 31.31 H new ATOM 0 HG3 PRO A 8 14.115 8.575 11.186 1.00 31.31 H new ATOM 0 HD2 PRO A 8 16.147 7.699 9.599 1.00 32.34 H new ATOM 0 HD3 PRO A 8 14.630 6.828 9.707 1.00 32.34 H new ATOM 126 N GLN A 9 15.812 10.566 7.459 1.00 22.25 N ATOM 127 CA GLN A 9 16.561 11.725 6.988 1.00 71.21 C ATOM 128 C GLN A 9 16.602 11.763 5.464 1.00 62.12 C ATOM 129 O GLN A 9 16.733 12.830 4.864 1.00 24.43 O ATOM 130 CB GLN A 9 17.984 11.701 7.548 1.00 1.41 C ATOM 131 CG GLN A 9 18.740 10.421 7.234 1.00 24.32 C ATOM 132 CD GLN A 9 20.244 10.602 7.293 1.00 24.44 C ATOM 133 OE1 GLN A 9 20.837 11.253 6.433 1.00 63.33 O ATOM 134 NE2 GLN A 9 20.871 10.025 8.313 1.00 53.14 N ATOM 0 H GLN A 9 16.391 9.805 7.814 1.00 22.25 H new ATOM 0 HA GLN A 9 16.054 12.623 7.342 1.00 71.21 H new ATOM 0 HB2 GLN A 9 18.538 12.549 7.145 1.00 1.41 H new ATOM 0 HB3 GLN A 9 17.942 11.832 8.629 1.00 1.41 H new ATOM 0 HG2 GLN A 9 18.443 9.646 7.940 1.00 24.32 H new ATOM 0 HG3 GLN A 9 18.459 10.072 6.241 1.00 24.32 H new ATOM 0 HE21 GLN A 9 20.340 9.494 9.004 1.00 53.14 H new ATOM 0 HE22 GLN A 9 21.883 10.113 8.405 1.00 53.14 H new ATOM 143 N GLN A 10 16.490 10.592 4.844 1.00 13.43 N ATOM 144 CA GLN A 10 16.515 10.493 3.390 1.00 65.02 C ATOM 145 C GLN A 10 15.209 9.910 2.861 1.00 64.42 C ATOM 146 O GLN A 10 15.181 9.285 1.800 1.00 31.32 O ATOM 147 CB GLN A 10 17.694 9.629 2.937 1.00 10.04 C ATOM 148 CG GLN A 10 19.037 10.336 3.027 1.00 55.53 C ATOM 149 CD GLN A 10 20.084 9.717 2.122 1.00 12.14 C ATOM 150 OE1 GLN A 10 20.491 8.571 2.318 1.00 15.42 O ATOM 151 NE2 GLN A 10 20.527 10.473 1.125 1.00 52.13 N ATOM 0 H GLN A 10 16.381 9.700 5.326 1.00 13.43 H new ATOM 0 HA GLN A 10 16.633 11.498 2.985 1.00 65.02 H new ATOM 0 HB2 GLN A 10 17.727 8.726 3.546 1.00 10.04 H new ATOM 0 HB3 GLN A 10 17.527 9.313 1.907 1.00 10.04 H new ATOM 0 HG2 GLN A 10 18.909 11.386 2.763 1.00 55.53 H new ATOM 0 HG3 GLN A 10 19.390 10.307 4.058 1.00 55.53 H new ATOM 0 HE21 GLN A 10 20.162 11.417 1.000 1.00 52.13 H new ATOM 0 HE22 GLN A 10 21.232 10.110 0.484 1.00 52.13 H new ATOM 160 N CYS A 11 14.130 10.117 3.607 1.00 55.13 N ATOM 161 CA CYS A 11 12.820 9.611 3.214 1.00 13.53 C ATOM 162 C CYS A 11 11.850 10.760 2.952 1.00 74.21 C ATOM 163 O CYS A 11 10.632 10.582 3.006 1.00 3.02 O ATOM 164 CB CYS A 11 12.258 8.693 4.301 1.00 32.11 C ATOM 165 SG CYS A 11 12.002 6.972 3.761 1.00 52.00 S ATOM 0 H CYS A 11 14.136 10.632 4.488 1.00 55.13 H new ATOM 0 HA CYS A 11 12.939 9.041 2.292 1.00 13.53 H new ATOM 0 HB2 CYS A 11 12.938 8.698 5.153 1.00 32.11 H new ATOM 0 HB3 CYS A 11 11.308 9.099 4.649 1.00 32.11 H new ATOM 170 N ILE A 12 12.397 11.936 2.667 1.00 5.43 N ATOM 171 CA ILE A 12 11.581 13.113 2.395 1.00 21.22 C ATOM 172 C ILE A 12 10.846 12.977 1.066 1.00 63.41 C ATOM 173 O ILE A 12 9.698 13.400 0.932 1.00 31.32 O ATOM 174 CB ILE A 12 12.433 14.396 2.369 1.00 61.52 C ATOM 175 CG1 ILE A 12 12.946 14.722 3.773 1.00 52.21 C ATOM 176 CG2 ILE A 12 11.625 15.557 1.811 1.00 54.13 C ATOM 177 CD1 ILE A 12 14.134 13.885 4.193 1.00 74.25 C ATOM 0 H ILE A 12 13.403 12.100 2.618 1.00 5.43 H new ATOM 0 HA ILE A 12 10.854 13.186 3.204 1.00 21.22 H new ATOM 0 HB ILE A 12 13.292 14.231 1.718 1.00 61.52 H new ATOM 0 HG12 ILE A 12 13.222 15.776 3.814 1.00 52.21 H new ATOM 0 HG13 ILE A 12 12.138 14.576 4.489 1.00 52.21 H new ATOM 0 HG21 ILE A 12 12.241 16.456 1.799 1.00 54.13 H new ATOM 0 HG22 ILE A 12 11.305 15.323 0.796 1.00 54.13 H new ATOM 0 HG23 ILE A 12 10.749 15.725 2.438 1.00 54.13 H new ATOM 0 HD11 ILE A 12 14.443 14.171 5.198 1.00 74.25 H new ATOM 0 HD12 ILE A 12 13.858 12.831 4.184 1.00 74.25 H new ATOM 0 HD13 ILE A 12 14.958 14.049 3.499 1.00 74.25 H new ATOM 189 N LYS A 13 11.516 12.381 0.085 1.00 53.45 N ATOM 190 CA LYS A 13 10.927 12.185 -1.235 1.00 13.32 C ATOM 191 C LYS A 13 9.617 11.410 -1.136 1.00 61.41 C ATOM 192 O LYS A 13 8.553 11.888 -1.531 1.00 23.43 O ATOM 193 CB LYS A 13 11.905 11.442 -2.147 1.00 72.32 C ATOM 194 CG LYS A 13 12.589 12.338 -3.165 1.00 12.23 C ATOM 195 CD LYS A 13 13.905 11.743 -3.637 1.00 11.14 C ATOM 196 CE LYS A 13 13.710 10.855 -4.856 1.00 12.11 C ATOM 197 NZ LYS A 13 13.776 9.409 -4.505 1.00 43.35 N ATOM 0 H LYS A 13 12.467 12.025 0.179 1.00 53.45 H new ATOM 0 HA LYS A 13 10.717 13.166 -1.661 1.00 13.32 H new ATOM 0 HB2 LYS A 13 12.665 10.958 -1.533 1.00 72.32 H new ATOM 0 HB3 LYS A 13 11.369 10.652 -2.673 1.00 72.32 H new ATOM 0 HG2 LYS A 13 11.929 12.489 -4.020 1.00 12.23 H new ATOM 0 HG3 LYS A 13 12.769 13.319 -2.725 1.00 12.23 H new ATOM 0 HD2 LYS A 13 14.603 12.545 -3.878 1.00 11.14 H new ATOM 0 HD3 LYS A 13 14.353 11.162 -2.831 1.00 11.14 H new ATOM 0 HE2 LYS A 13 12.746 11.074 -5.314 1.00 12.11 H new ATOM 0 HE3 LYS A 13 14.475 11.084 -5.598 1.00 12.11 H new ATOM 0 HZ1 LYS A 13 13.639 8.837 -5.363 1.00 43.35 H new ATOM 0 HZ2 LYS A 13 14.706 9.194 -4.091 1.00 43.35 H new ATOM 0 HZ3 LYS A 13 13.030 9.185 -3.816 1.00 43.35 H new ATOM 211 N PRO A 14 9.693 10.184 -0.596 1.00 44.20 N ATOM 212 CA PRO A 14 8.523 9.318 -0.431 1.00 74.51 C ATOM 213 C PRO A 14 7.564 9.835 0.636 1.00 70.02 C ATOM 214 O PRO A 14 6.457 9.319 0.793 1.00 11.31 O ATOM 215 CB PRO A 14 9.129 7.980 -0.001 1.00 65.43 C ATOM 216 CG PRO A 14 10.428 8.339 0.633 1.00 4.34 C ATOM 217 CD PRO A 14 10.928 9.551 -0.104 1.00 63.42 C ATOM 0 HA PRO A 14 7.929 9.259 -1.343 1.00 74.51 H new ATOM 0 HB2 PRO A 14 8.478 7.457 0.699 1.00 65.43 H new ATOM 0 HB3 PRO A 14 9.275 7.319 -0.855 1.00 65.43 H new ATOM 0 HG2 PRO A 14 10.298 8.553 1.694 1.00 4.34 H new ATOM 0 HG3 PRO A 14 11.139 7.516 0.559 1.00 4.34 H new ATOM 0 HD2 PRO A 14 11.488 10.218 0.552 1.00 63.42 H new ATOM 0 HD3 PRO A 14 11.593 9.277 -0.923 1.00 63.42 H new ATOM 225 N CYS A 15 7.996 10.857 1.367 1.00 54.22 N ATOM 226 CA CYS A 15 7.176 11.445 2.419 1.00 1.24 C ATOM 227 C CYS A 15 6.922 12.925 2.148 1.00 1.33 C ATOM 228 O CYS A 15 6.745 13.716 3.075 1.00 53.52 O ATOM 229 CB CYS A 15 7.856 11.274 3.779 1.00 34.15 C ATOM 230 SG CYS A 15 6.732 11.463 5.201 1.00 22.00 S ATOM 0 H CYS A 15 8.910 11.295 1.250 1.00 54.22 H new ATOM 0 HA CYS A 15 6.217 10.926 2.431 1.00 1.24 H new ATOM 0 HB2 CYS A 15 8.316 10.287 3.822 1.00 34.15 H new ATOM 0 HB3 CYS A 15 8.660 12.004 3.866 1.00 34.15 H new ATOM 235 N LYS A 16 6.906 13.293 0.872 1.00 73.24 N ATOM 236 CA LYS A 16 6.672 14.677 0.476 1.00 21.31 C ATOM 237 C LYS A 16 5.178 14.979 0.410 1.00 65.21 C ATOM 238 O LYS A 16 4.738 16.066 0.785 1.00 22.43 O ATOM 239 CB LYS A 16 7.321 14.957 -0.881 1.00 53.23 C ATOM 240 CG LYS A 16 6.750 14.119 -2.013 1.00 4.44 C ATOM 241 CD LYS A 16 7.682 14.095 -3.213 1.00 53.40 C ATOM 242 CE LYS A 16 7.773 15.462 -3.875 1.00 71.21 C ATOM 243 NZ LYS A 16 6.470 15.882 -4.461 1.00 42.04 N ATOM 0 H LYS A 16 7.053 12.651 0.093 1.00 73.24 H new ATOM 0 HA LYS A 16 7.122 15.325 1.228 1.00 21.31 H new ATOM 0 HB2 LYS A 16 7.197 16.012 -1.123 1.00 53.23 H new ATOM 0 HB3 LYS A 16 8.392 14.771 -0.807 1.00 53.23 H new ATOM 0 HG2 LYS A 16 6.579 13.101 -1.663 1.00 4.44 H new ATOM 0 HG3 LYS A 16 5.781 14.520 -2.311 1.00 4.44 H new ATOM 0 HD2 LYS A 16 8.675 13.775 -2.897 1.00 53.40 H new ATOM 0 HD3 LYS A 16 7.326 13.362 -3.937 1.00 53.40 H new ATOM 0 HE2 LYS A 16 8.096 16.200 -3.141 1.00 71.21 H new ATOM 0 HE3 LYS A 16 8.532 15.437 -4.657 1.00 71.21 H new ATOM 0 HZ1 LYS A 16 6.625 16.668 -5.124 1.00 42.04 H new ATOM 0 HZ2 LYS A 16 6.043 15.080 -4.967 1.00 42.04 H new ATOM 0 HZ3 LYS A 16 5.831 16.192 -3.701 1.00 42.04 H new ATOM 257 N ASP A 17 4.404 14.011 -0.068 1.00 24.21 N ATOM 258 CA ASP A 17 2.959 14.173 -0.181 1.00 25.44 C ATOM 259 C ASP A 17 2.323 14.343 1.195 1.00 11.42 C ATOM 260 O ASP A 17 1.283 14.986 1.333 1.00 14.11 O ATOM 261 CB ASP A 17 2.344 12.968 -0.895 1.00 41.40 C ATOM 262 CG ASP A 17 2.810 11.649 -0.312 1.00 21.13 C ATOM 263 OD1 ASP A 17 2.165 11.160 0.639 1.00 10.31 O ATOM 264 OD2 ASP A 17 3.820 11.105 -0.805 1.00 44.34 O ATOM 0 H ASP A 17 4.753 13.106 -0.383 1.00 24.21 H new ATOM 0 HA ASP A 17 2.763 15.071 -0.766 1.00 25.44 H new ATOM 0 HB2 ASP A 17 1.258 13.027 -0.830 1.00 41.40 H new ATOM 0 HB3 ASP A 17 2.603 13.006 -1.953 1.00 41.40 H new ATOM 269 N ALA A 18 2.955 13.763 2.210 1.00 35.40 N ATOM 270 CA ALA A 18 2.451 13.851 3.575 1.00 54.31 C ATOM 271 C ALA A 18 2.846 15.175 4.221 1.00 21.32 C ATOM 272 O ALA A 18 2.198 15.637 5.159 1.00 20.33 O ATOM 273 CB ALA A 18 2.963 12.683 4.404 1.00 61.13 C ATOM 0 H ALA A 18 3.817 13.227 2.113 1.00 35.40 H new ATOM 0 HA ALA A 18 1.363 13.805 3.538 1.00 54.31 H new ATOM 0 HB1 ALA A 18 2.578 12.762 5.421 1.00 61.13 H new ATOM 0 HB2 ALA A 18 2.625 11.746 3.960 1.00 61.13 H new ATOM 0 HB3 ALA A 18 4.053 12.702 4.426 1.00 61.13 H new ATOM 279 N GLY A 19 3.915 15.780 3.713 1.00 3.11 N ATOM 280 CA GLY A 19 4.379 17.044 4.254 1.00 1.32 C ATOM 281 C GLY A 19 5.033 16.888 5.613 1.00 42.43 C ATOM 282 O GLY A 19 5.111 17.844 6.384 1.00 24.24 O ATOM 0 H GLY A 19 4.468 15.417 2.936 1.00 3.11 H new ATOM 0 HA2 GLY A 19 5.091 17.493 3.561 1.00 1.32 H new ATOM 0 HA3 GLY A 19 3.537 17.731 4.336 1.00 1.32 H new ATOM 286 N MET A 20 5.503 15.680 5.906 1.00 12.45 N ATOM 287 CA MET A 20 6.153 15.403 7.182 1.00 11.00 C ATOM 288 C MET A 20 7.667 15.324 7.015 1.00 60.04 C ATOM 289 O MET A 20 8.187 15.473 5.909 1.00 42.42 O ATOM 290 CB MET A 20 5.625 14.095 7.774 1.00 14.14 C ATOM 291 CG MET A 20 4.464 14.289 8.737 1.00 62.11 C ATOM 292 SD MET A 20 3.594 12.751 9.095 1.00 62.33 S ATOM 293 CE MET A 20 1.890 13.293 8.990 1.00 44.13 C ATOM 0 H MET A 20 5.446 14.878 5.278 1.00 12.45 H new ATOM 0 HA MET A 20 5.923 16.221 7.864 1.00 11.00 H new ATOM 0 HB2 MET A 20 5.308 13.440 6.962 1.00 14.14 H new ATOM 0 HB3 MET A 20 6.437 13.587 8.294 1.00 14.14 H new ATOM 0 HG2 MET A 20 4.837 14.716 9.668 1.00 62.11 H new ATOM 0 HG3 MET A 20 3.763 15.009 8.314 1.00 62.11 H new ATOM 0 HE1 MET A 20 1.227 12.451 9.188 1.00 44.13 H new ATOM 0 HE2 MET A 20 1.711 14.076 9.727 1.00 44.13 H new ATOM 0 HE3 MET A 20 1.693 13.683 7.991 1.00 44.13 H new ATOM 303 N ARG A 21 8.369 15.089 8.119 1.00 75.34 N ATOM 304 CA ARG A 21 9.823 14.992 8.093 1.00 30.45 C ATOM 305 C ARG A 21 10.288 13.649 8.650 1.00 71.13 C ATOM 306 O ARG A 21 10.965 12.882 7.965 1.00 51.05 O ATOM 307 CB ARG A 21 10.446 16.133 8.900 1.00 74.13 C ATOM 308 CG ARG A 21 10.631 17.413 8.101 1.00 74.41 C ATOM 309 CD ARG A 21 11.624 18.349 8.771 1.00 64.33 C ATOM 310 NE ARG A 21 12.298 19.213 7.806 1.00 51.55 N ATOM 311 CZ ARG A 21 11.732 20.282 7.255 1.00 35.34 C ATOM 312 NH1 ARG A 21 10.488 20.615 7.574 1.00 44.11 N ATOM 313 NH2 ARG A 21 12.409 21.019 6.385 1.00 41.20 N ATOM 0 H ARG A 21 7.954 14.962 9.042 1.00 75.34 H new ATOM 0 HA ARG A 21 10.149 15.069 7.056 1.00 30.45 H new ATOM 0 HB2 ARG A 21 9.816 16.342 9.764 1.00 74.13 H new ATOM 0 HB3 ARG A 21 11.414 15.810 9.282 1.00 74.13 H new ATOM 0 HG2 ARG A 21 10.979 17.170 7.097 1.00 74.41 H new ATOM 0 HG3 ARG A 21 9.671 17.917 7.992 1.00 74.41 H new ATOM 0 HD2 ARG A 21 11.104 18.963 9.506 1.00 64.33 H new ATOM 0 HD3 ARG A 21 12.366 17.763 9.313 1.00 64.33 H new ATOM 0 HE ARG A 21 13.256 18.984 7.540 1.00 51.55 H new ATOM 0 HH11 ARG A 21 9.965 20.050 8.243 1.00 44.11 H new ATOM 0 HH12 ARG A 21 10.055 21.436 7.150 1.00 44.11 H new ATOM 0 HH21 ARG A 21 13.366 20.766 6.138 1.00 41.20 H new ATOM 0 HH22 ARG A 21 11.973 21.839 5.963 1.00 41.20 H new ATOM 327 N PHE A 22 9.920 13.371 9.896 1.00 3.53 N ATOM 328 CA PHE A 22 10.301 12.122 10.545 1.00 12.45 C ATOM 329 C PHE A 22 9.857 10.921 9.716 1.00 52.11 C ATOM 330 O PHE A 22 9.195 11.072 8.690 1.00 72.20 O ATOM 331 CB PHE A 22 9.689 12.044 11.946 1.00 71.33 C ATOM 332 CG PHE A 22 10.599 12.552 13.027 1.00 40.20 C ATOM 333 CD1 PHE A 22 11.050 13.862 13.012 1.00 50.32 C ATOM 334 CD2 PHE A 22 11.003 11.720 14.059 1.00 41.52 C ATOM 335 CE1 PHE A 22 11.888 14.332 14.005 1.00 1.42 C ATOM 336 CE2 PHE A 22 11.841 12.185 15.055 1.00 12.12 C ATOM 337 CZ PHE A 22 12.283 13.493 15.029 1.00 50.23 C ATOM 0 H PHE A 22 9.358 13.994 10.477 1.00 3.53 H new ATOM 0 HA PHE A 22 11.388 12.101 10.629 1.00 12.45 H new ATOM 0 HB2 PHE A 22 8.763 12.619 11.962 1.00 71.33 H new ATOM 0 HB3 PHE A 22 9.425 11.009 12.161 1.00 71.33 H new ATOM 0 HD1 PHE A 22 10.743 14.523 12.215 1.00 50.32 H new ATOM 0 HD2 PHE A 22 10.659 10.697 14.085 1.00 41.52 H new ATOM 0 HE1 PHE A 22 12.234 15.355 13.981 1.00 1.42 H new ATOM 0 HE2 PHE A 22 12.150 11.526 15.853 1.00 12.12 H new ATOM 0 HZ PHE A 22 12.936 13.859 15.807 1.00 50.23 H new ATOM 347 N GLY A 23 10.227 9.727 10.169 1.00 44.03 N ATOM 348 CA GLY A 23 9.860 8.517 9.457 1.00 72.00 C ATOM 349 C GLY A 23 10.355 7.263 10.150 1.00 3.33 C ATOM 350 O GLY A 23 11.062 7.338 11.156 1.00 53.51 O ATOM 0 H GLY A 23 10.774 9.576 11.016 1.00 44.03 H new ATOM 0 HA2 GLY A 23 8.775 8.471 9.361 1.00 72.00 H new ATOM 0 HA3 GLY A 23 10.268 8.555 8.447 1.00 72.00 H new ATOM 354 N LYS A 24 9.983 6.106 9.614 1.00 44.14 N ATOM 355 CA LYS A 24 10.394 4.830 10.186 1.00 34.45 C ATOM 356 C LYS A 24 10.580 3.779 9.097 1.00 73.24 C ATOM 357 O LYS A 24 9.675 3.529 8.300 1.00 35.41 O ATOM 358 CB LYS A 24 9.357 4.347 11.203 1.00 31.14 C ATOM 359 CG LYS A 24 9.780 3.098 11.958 1.00 42.34 C ATOM 360 CD LYS A 24 10.587 3.443 13.199 1.00 74.25 C ATOM 361 CE LYS A 24 12.056 3.654 12.868 1.00 60.04 C ATOM 362 NZ LYS A 24 12.943 3.227 13.985 1.00 61.01 N ATOM 0 H LYS A 24 9.397 6.026 8.783 1.00 44.14 H new ATOM 0 HA LYS A 24 11.349 4.977 10.690 1.00 34.45 H new ATOM 0 HB2 LYS A 24 9.163 5.146 11.919 1.00 31.14 H new ATOM 0 HB3 LYS A 24 8.418 4.148 10.686 1.00 31.14 H new ATOM 0 HG2 LYS A 24 8.896 2.528 12.244 1.00 42.34 H new ATOM 0 HG3 LYS A 24 10.373 2.459 11.303 1.00 42.34 H new ATOM 0 HD2 LYS A 24 10.183 4.346 13.658 1.00 74.25 H new ATOM 0 HD3 LYS A 24 10.490 2.642 13.932 1.00 74.25 H new ATOM 0 HE2 LYS A 24 12.310 3.093 11.968 1.00 60.04 H new ATOM 0 HE3 LYS A 24 12.231 4.707 12.647 1.00 60.04 H new ATOM 0 HZ1 LYS A 24 13.936 3.387 13.720 1.00 61.01 H new ATOM 0 HZ2 LYS A 24 12.719 3.779 14.837 1.00 61.01 H new ATOM 0 HZ3 LYS A 24 12.795 2.216 14.179 1.00 61.01 H new ATOM 376 N CYS A 25 11.758 3.165 9.067 1.00 1.45 N ATOM 377 CA CYS A 25 12.063 2.141 8.076 1.00 21.34 C ATOM 378 C CYS A 25 11.848 0.745 8.654 1.00 62.53 C ATOM 379 O CYS A 25 12.494 0.358 9.627 1.00 5.21 O ATOM 380 CB CYS A 25 13.506 2.286 7.589 1.00 50.42 C ATOM 381 SG CYS A 25 14.076 0.916 6.533 1.00 70.31 S ATOM 0 H CYS A 25 12.518 3.360 9.719 1.00 1.45 H new ATOM 0 HA CYS A 25 11.387 2.275 7.232 1.00 21.34 H new ATOM 0 HB2 CYS A 25 13.599 3.220 7.035 1.00 50.42 H new ATOM 0 HB3 CYS A 25 14.164 2.362 8.454 1.00 50.42 H new ATOM 386 N MET A 26 10.936 -0.007 8.046 1.00 61.12 N ATOM 387 CA MET A 26 10.637 -1.361 8.498 1.00 1.24 C ATOM 388 C MET A 26 9.871 -2.134 7.430 1.00 33.32 C ATOM 389 O MET A 26 9.137 -1.550 6.634 1.00 3.11 O ATOM 390 CB MET A 26 9.827 -1.320 9.795 1.00 32.55 C ATOM 391 CG MET A 26 10.002 -2.559 10.660 1.00 55.51 C ATOM 392 SD MET A 26 9.151 -2.425 12.244 1.00 23.14 S ATOM 393 CE MET A 26 7.609 -3.256 11.872 1.00 53.41 C ATOM 0 H MET A 26 10.391 0.298 7.239 1.00 61.12 H new ATOM 0 HA MET A 26 11.581 -1.873 8.684 1.00 1.24 H new ATOM 0 HB2 MET A 26 10.120 -0.441 10.369 1.00 32.55 H new ATOM 0 HB3 MET A 26 8.771 -1.203 9.551 1.00 32.55 H new ATOM 0 HG2 MET A 26 9.626 -3.429 10.122 1.00 55.51 H new ATOM 0 HG3 MET A 26 11.064 -2.728 10.836 1.00 55.51 H new ATOM 0 HE1 MET A 26 6.973 -3.255 12.757 1.00 53.41 H new ATOM 0 HE2 MET A 26 7.102 -2.735 11.060 1.00 53.41 H new ATOM 0 HE3 MET A 26 7.813 -4.284 11.573 1.00 53.41 H new ATOM 403 N ASN A 27 10.046 -3.452 7.419 1.00 5.33 N ATOM 404 CA ASN A 27 9.372 -4.305 6.448 1.00 54.21 C ATOM 405 C ASN A 27 9.607 -3.802 5.027 1.00 74.14 C ATOM 406 O ASN A 27 8.687 -3.766 4.209 1.00 50.22 O ATOM 407 CB ASN A 27 7.871 -4.358 6.740 1.00 32.04 C ATOM 408 CG ASN A 27 7.158 -5.413 5.917 1.00 63.24 C ATOM 409 OD1 ASN A 27 7.794 -6.224 5.243 1.00 73.41 O ATOM 410 ND2 ASN A 27 5.831 -5.407 5.967 1.00 43.50 N ATOM 0 H ASN A 27 10.649 -3.952 8.072 1.00 5.33 H new ATOM 0 HA ASN A 27 9.788 -5.309 6.533 1.00 54.21 H new ATOM 0 HB2 ASN A 27 7.717 -4.562 7.800 1.00 32.04 H new ATOM 0 HB3 ASN A 27 7.429 -3.383 6.536 1.00 32.04 H new ATOM 0 HD21 ASN A 27 5.297 -6.093 5.433 1.00 43.50 H new ATOM 0 HD22 ASN A 27 5.345 -4.716 6.539 1.00 43.50 H new ATOM 417 N LYS A 28 10.845 -3.416 4.739 1.00 52.51 N ATOM 418 CA LYS A 28 11.203 -2.917 3.417 1.00 42.54 C ATOM 419 C LYS A 28 10.255 -1.804 2.979 1.00 23.34 C ATOM 420 O LYS A 28 9.974 -1.645 1.791 1.00 5.12 O ATOM 421 CB LYS A 28 11.176 -4.055 2.395 1.00 62.34 C ATOM 422 CG LYS A 28 12.030 -5.248 2.790 1.00 13.20 C ATOM 423 CD LYS A 28 13.512 -4.945 2.646 1.00 73.20 C ATOM 424 CE LYS A 28 14.017 -5.283 1.252 1.00 73.33 C ATOM 425 NZ LYS A 28 14.008 -6.751 0.999 1.00 2.05 N ATOM 0 H LYS A 28 11.618 -3.439 5.404 1.00 52.51 H new ATOM 0 HA LYS A 28 12.212 -2.510 3.472 1.00 42.54 H new ATOM 0 HB2 LYS A 28 10.146 -4.385 2.259 1.00 62.34 H new ATOM 0 HB3 LYS A 28 11.519 -3.676 1.432 1.00 62.34 H new ATOM 0 HG2 LYS A 28 11.813 -5.526 3.821 1.00 13.20 H new ATOM 0 HG3 LYS A 28 11.771 -6.104 2.168 1.00 13.20 H new ATOM 0 HD2 LYS A 28 13.690 -3.890 2.853 1.00 73.20 H new ATOM 0 HD3 LYS A 28 14.074 -5.514 3.386 1.00 73.20 H new ATOM 0 HE2 LYS A 28 13.395 -4.783 0.509 1.00 73.33 H new ATOM 0 HE3 LYS A 28 15.030 -4.900 1.130 1.00 73.33 H new ATOM 0 HZ1 LYS A 28 14.688 -6.978 0.246 1.00 2.05 H new ATOM 0 HZ2 LYS A 28 14.274 -7.255 1.869 1.00 2.05 H new ATOM 0 HZ3 LYS A 28 13.055 -7.047 0.705 1.00 2.05 H new ATOM 439 N LYS A 29 9.766 -1.036 3.947 1.00 72.13 N ATOM 440 CA LYS A 29 8.851 0.063 3.662 1.00 5.53 C ATOM 441 C LYS A 29 9.210 1.296 4.486 1.00 1.11 C ATOM 442 O LYS A 29 9.754 1.184 5.585 1.00 11.22 O ATOM 443 CB LYS A 29 7.409 -0.357 3.955 1.00 42.42 C ATOM 444 CG LYS A 29 6.371 0.528 3.286 1.00 33.44 C ATOM 445 CD LYS A 29 5.951 -0.028 1.936 1.00 64.12 C ATOM 446 CE LYS A 29 4.980 -1.189 2.088 1.00 41.32 C ATOM 447 NZ LYS A 29 3.732 -0.779 2.790 1.00 24.41 N ATOM 0 H LYS A 29 9.988 -1.154 4.935 1.00 72.13 H new ATOM 0 HA LYS A 29 8.942 0.314 2.605 1.00 5.53 H new ATOM 0 HB2 LYS A 29 7.265 -1.386 3.625 1.00 42.42 H new ATOM 0 HB3 LYS A 29 7.247 -0.342 5.033 1.00 42.42 H new ATOM 0 HG2 LYS A 29 5.497 0.617 3.932 1.00 33.44 H new ATOM 0 HG3 LYS A 29 6.776 1.532 3.157 1.00 33.44 H new ATOM 0 HD2 LYS A 29 5.486 0.761 1.345 1.00 64.12 H new ATOM 0 HD3 LYS A 29 6.833 -0.359 1.388 1.00 64.12 H new ATOM 0 HE2 LYS A 29 4.730 -1.585 1.104 1.00 41.32 H new ATOM 0 HE3 LYS A 29 5.461 -1.995 2.643 1.00 41.32 H new ATOM 0 HZ1 LYS A 29 2.968 -1.445 2.557 1.00 24.41 H new ATOM 0 HZ2 LYS A 29 3.894 -0.783 3.817 1.00 24.41 H new ATOM 0 HZ3 LYS A 29 3.461 0.178 2.486 1.00 24.41 H new ATOM 461 N CYS A 30 8.901 2.472 3.949 1.00 61.41 N ATOM 462 CA CYS A 30 9.190 3.726 4.634 1.00 34.41 C ATOM 463 C CYS A 30 7.912 4.349 5.189 1.00 71.31 C ATOM 464 O CYS A 30 6.964 4.611 4.448 1.00 64.11 O ATOM 465 CB CYS A 30 9.876 4.706 3.681 1.00 73.13 C ATOM 466 SG CYS A 30 10.230 6.334 4.417 1.00 41.23 S ATOM 0 H CYS A 30 8.450 2.582 3.041 1.00 61.41 H new ATOM 0 HA CYS A 30 9.860 3.511 5.466 1.00 34.41 H new ATOM 0 HB2 CYS A 30 10.811 4.265 3.334 1.00 73.13 H new ATOM 0 HB3 CYS A 30 9.244 4.845 2.804 1.00 73.13 H new ATOM 471 N ARG A 31 7.894 4.583 6.497 1.00 41.10 N ATOM 472 CA ARG A 31 6.733 5.174 7.152 1.00 43.34 C ATOM 473 C ARG A 31 6.958 6.660 7.419 1.00 32.30 C ATOM 474 O ARG A 31 8.082 7.092 7.677 1.00 55.24 O ATOM 475 CB ARG A 31 6.437 4.448 8.465 1.00 73.22 C ATOM 476 CG ARG A 31 5.445 5.179 9.355 1.00 72.13 C ATOM 477 CD ARG A 31 4.889 4.266 10.437 1.00 43.22 C ATOM 478 NE ARG A 31 3.968 3.272 9.894 1.00 35.21 N ATOM 479 CZ ARG A 31 3.106 2.586 10.637 1.00 61.32 C ATOM 480 NH1 ARG A 31 3.048 2.786 11.946 1.00 24.42 N ATOM 481 NH2 ARG A 31 2.299 1.698 10.070 1.00 65.33 N ATOM 0 H ARG A 31 8.670 4.372 7.124 1.00 41.10 H new ATOM 0 HA ARG A 31 5.877 5.067 6.485 1.00 43.34 H new ATOM 0 HB2 ARG A 31 6.048 3.455 8.241 1.00 73.22 H new ATOM 0 HB3 ARG A 31 7.370 4.310 9.012 1.00 73.22 H new ATOM 0 HG2 ARG A 31 5.933 6.037 9.817 1.00 72.13 H new ATOM 0 HG3 ARG A 31 4.627 5.566 8.748 1.00 72.13 H new ATOM 0 HD2 ARG A 31 5.712 3.760 10.942 1.00 43.22 H new ATOM 0 HD3 ARG A 31 4.374 4.865 11.188 1.00 43.22 H new ATOM 0 HE ARG A 31 3.987 3.094 8.890 1.00 35.21 H new ATOM 0 HH11 ARG A 31 3.666 3.468 12.386 1.00 24.42 H new ATOM 0 HH12 ARG A 31 2.385 2.258 12.514 1.00 24.42 H new ATOM 0 HH21 ARG A 31 2.340 1.542 9.063 1.00 65.33 H new ATOM 0 HH22 ARG A 31 1.638 1.172 10.641 1.00 65.33 H new ATOM 495 N CYS A 32 5.881 7.436 7.356 1.00 44.24 N ATOM 496 CA CYS A 32 5.960 8.873 7.590 1.00 54.14 C ATOM 497 C CYS A 32 5.722 9.198 9.061 1.00 12.25 C ATOM 498 O CYS A 32 5.055 8.448 9.774 1.00 33.30 O ATOM 499 CB CYS A 32 4.937 9.609 6.722 1.00 74.32 C ATOM 500 SG CYS A 32 5.454 9.831 4.989 1.00 2.24 S ATOM 0 H CYS A 32 4.944 7.094 7.145 1.00 44.24 H new ATOM 0 HA CYS A 32 6.962 9.205 7.320 1.00 54.14 H new ATOM 0 HB2 CYS A 32 3.997 9.058 6.742 1.00 74.32 H new ATOM 0 HB3 CYS A 32 4.742 10.588 7.160 1.00 74.32 H new