USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 248 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 5 GLN : amide:sc= -0.974 K(o=-0.97,f=-3.4!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -175:sc= -0.785 (180deg=-0.851) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.369 USER MOD Single : A 27 LYS NZ :NH3+ 154:sc= -0.141 (180deg=-0.8) USER MOD Single : A 29 THR OG1 : rot -150:sc= -0.997 USER MOD Single : A 30 ASN : amide:sc= -0.258 X(o=-0.26,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 3.891 -4.396 9.273 1.00 1.00 N ATOM 20 CA VAL A 2 4.198 -2.939 9.165 1.00 1.00 C ATOM 21 C VAL A 2 5.653 -2.749 8.711 1.00 1.00 C ATOM 22 O VAL A 2 6.541 -3.239 9.361 1.00 1.00 O ATOM 23 CB VAL A 2 3.909 -2.308 10.571 1.00 1.00 C ATOM 24 CG1 VAL A 2 4.716 -2.985 11.710 1.00 1.00 C ATOM 25 CG2 VAL A 2 4.164 -0.787 10.608 1.00 1.00 C ATOM 0 HA VAL A 2 3.580 -2.440 8.418 1.00 1.00 H new ATOM 0 HB VAL A 2 2.847 -2.488 10.740 1.00 1.00 H new ATOM 0 HG11 VAL A 2 4.476 -2.507 12.660 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.457 -4.043 11.760 1.00 1.00 H new ATOM 0 HG13 VAL A 2 5.783 -2.881 11.511 1.00 1.00 H new ATOM 0 HG21 VAL A 2 3.947 -0.406 11.606 1.00 1.00 H new ATOM 0 HG22 VAL A 2 5.207 -0.587 10.362 1.00 1.00 H new ATOM 0 HG23 VAL A 2 3.518 -0.292 9.882 1.00 1.00 H new ATOM 35 N ILE A 3 5.848 -2.046 7.615 1.00 1.00 N ATOM 36 CA ILE A 3 7.238 -1.814 7.127 1.00 1.00 C ATOM 37 C ILE A 3 7.570 -0.332 6.921 1.00 1.00 C ATOM 38 O ILE A 3 6.722 0.513 6.766 1.00 1.00 O ATOM 39 CB ILE A 3 7.491 -2.595 5.764 1.00 1.00 C ATOM 40 CG1 ILE A 3 6.816 -1.964 4.509 1.00 1.00 C ATOM 41 CG2 ILE A 3 6.917 -4.008 5.932 1.00 1.00 C ATOM 42 CD1 ILE A 3 7.363 -2.614 3.217 1.00 1.00 C ATOM 0 H ILE A 3 5.110 -1.630 7.047 1.00 1.00 H new ATOM 0 HA ILE A 3 7.895 -2.192 7.910 1.00 1.00 H new ATOM 0 HB ILE A 3 8.566 -2.567 5.585 1.00 1.00 H new ATOM 0 HG12 ILE A 3 5.736 -2.100 4.563 1.00 1.00 H new ATOM 0 HG13 ILE A 3 7.002 -0.890 4.490 1.00 1.00 H new ATOM 0 HG21 ILE A 3 7.072 -4.575 5.014 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.421 -4.509 6.758 1.00 1.00 H new ATOM 0 HG23 ILE A 3 5.849 -3.944 6.143 1.00 1.00 H new ATOM 0 HD11 ILE A 3 6.881 -2.162 2.350 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.440 -2.455 3.158 1.00 1.00 H new ATOM 0 HD13 ILE A 3 7.154 -3.684 3.231 1.00 1.00 H new ATOM 54 N GLY A 4 8.863 -0.114 6.914 1.00 1.00 N ATOM 55 CA GLY A 4 9.447 1.224 6.740 1.00 1.00 C ATOM 56 C GLY A 4 9.594 1.634 5.282 1.00 1.00 C ATOM 57 O GLY A 4 10.602 2.163 4.889 1.00 1.00 O ATOM 0 H GLY A 4 9.556 -0.854 7.028 1.00 1.00 H new ATOM 0 HA2 GLY A 4 8.822 1.955 7.254 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.426 1.250 7.218 1.00 1.00 H new ATOM 61 N GLN A 5 8.551 1.353 4.544 1.00 1.00 N ATOM 62 CA GLN A 5 8.502 1.683 3.109 1.00 1.00 C ATOM 63 C GLN A 5 7.556 2.852 3.178 1.00 1.00 C ATOM 64 O GLN A 5 6.354 2.699 3.066 1.00 1.00 O ATOM 65 CB GLN A 5 7.918 0.500 2.316 1.00 1.00 C ATOM 66 CG GLN A 5 7.853 0.854 0.819 1.00 1.00 C ATOM 67 CD GLN A 5 7.336 -0.360 0.039 1.00 1.00 C ATOM 68 OE1 GLN A 5 6.244 -0.839 0.259 1.00 1.00 O ATOM 69 NE2 GLN A 5 8.090 -0.884 -0.888 1.00 1.00 N ATOM 0 H GLN A 5 7.712 0.894 4.898 1.00 1.00 H new ATOM 0 HA GLN A 5 9.452 1.893 2.617 1.00 1.00 H new ATOM 0 HB2 GLN A 5 8.534 -0.387 2.462 1.00 1.00 H new ATOM 0 HB3 GLN A 5 6.921 0.260 2.686 1.00 1.00 H new ATOM 0 HG2 GLN A 5 7.195 1.709 0.663 1.00 1.00 H new ATOM 0 HG3 GLN A 5 8.840 1.141 0.457 1.00 1.00 H new ATOM 0 HE21 GLN A 5 9.010 -0.489 -1.081 1.00 1.00 H new ATOM 0 HE22 GLN A 5 7.759 -1.689 -1.420 1.00 1.00 H new ATOM 78 N ARG A 6 8.163 4.000 3.379 1.00 1.00 N ATOM 79 CA ARG A 6 7.412 5.286 3.494 1.00 1.00 C ATOM 80 C ARG A 6 6.234 5.390 2.525 1.00 1.00 C ATOM 81 O ARG A 6 6.275 4.874 1.426 1.00 1.00 O ATOM 82 CB ARG A 6 8.393 6.455 3.253 1.00 1.00 C ATOM 83 CG ARG A 6 9.013 6.373 1.837 1.00 1.00 C ATOM 84 CD ARG A 6 9.996 7.522 1.619 1.00 1.00 C ATOM 85 NE ARG A 6 11.101 7.389 2.615 1.00 1.00 N ATOM 86 CZ ARG A 6 12.318 7.247 2.209 1.00 1.00 C ATOM 87 NH1 ARG A 6 12.733 6.052 1.899 1.00 1.00 N ATOM 88 NH2 ARG A 6 13.091 8.296 2.131 1.00 1.00 N ATOM 0 H ARG A 6 9.174 4.097 3.470 1.00 1.00 H new ATOM 0 HA ARG A 6 6.987 5.328 4.497 1.00 1.00 H new ATOM 0 HB2 ARG A 6 7.870 7.404 3.371 1.00 1.00 H new ATOM 0 HB3 ARG A 6 9.184 6.432 4.003 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.525 5.419 1.712 1.00 1.00 H new ATOM 0 HG3 ARG A 6 8.225 6.413 1.085 1.00 1.00 H new ATOM 0 HD2 ARG A 6 10.394 7.494 0.605 1.00 1.00 H new ATOM 0 HD3 ARG A 6 9.492 8.481 1.737 1.00 1.00 H new ATOM 0 HE ARG A 6 10.894 7.410 3.614 1.00 1.00 H new ATOM 0 HH11 ARG A 6 12.101 5.256 1.980 1.00 1.00 H new ATOM 0 HH12 ARG A 6 13.690 5.913 1.575 1.00 1.00 H new ATOM 0 HH21 ARG A 6 12.731 9.215 2.389 1.00 1.00 H new ATOM 0 HH22 ARG A 6 14.055 8.197 1.812 1.00 1.00 H new ATOM 102 N CYS A 7 5.224 6.072 2.995 1.00 1.00 N ATOM 103 CA CYS A 7 3.987 6.269 2.185 1.00 1.00 C ATOM 104 C CYS A 7 3.688 7.695 1.711 1.00 1.00 C ATOM 105 O CYS A 7 4.187 8.673 2.231 1.00 1.00 O ATOM 106 CB CYS A 7 2.803 5.762 3.013 1.00 1.00 C ATOM 107 SG CYS A 7 1.200 6.512 2.646 1.00 1.00 S ATOM 0 H CYS A 7 5.204 6.506 3.918 1.00 1.00 H new ATOM 0 HA CYS A 7 4.153 5.712 1.263 1.00 1.00 H new ATOM 0 HB2 CYS A 7 2.719 4.685 2.869 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.026 5.926 4.067 1.00 1.00 H new ATOM 112 N TYR A 8 2.849 7.707 0.704 1.00 1.00 N ATOM 113 CA TYR A 8 2.360 8.944 0.035 1.00 1.00 C ATOM 114 C TYR A 8 0.835 8.838 0.168 1.00 1.00 C ATOM 115 O TYR A 8 0.180 9.691 0.735 1.00 1.00 O ATOM 116 CB TYR A 8 2.780 8.900 -1.430 1.00 1.00 C ATOM 117 CG TYR A 8 2.614 10.257 -2.138 1.00 1.00 C ATOM 118 CD1 TYR A 8 1.372 10.855 -2.270 1.00 1.00 C ATOM 119 CD2 TYR A 8 3.718 10.901 -2.667 1.00 1.00 C ATOM 120 CE1 TYR A 8 1.241 12.066 -2.913 1.00 1.00 C ATOM 121 CE2 TYR A 8 3.582 12.113 -3.309 1.00 1.00 C ATOM 122 CZ TYR A 8 2.345 12.704 -3.437 1.00 1.00 C ATOM 123 OH TYR A 8 2.212 13.917 -4.082 1.00 1.00 O ATOM 0 H TYR A 8 2.464 6.853 0.299 1.00 1.00 H new ATOM 0 HA TYR A 8 2.749 9.870 0.459 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.822 8.586 -1.496 1.00 1.00 H new ATOM 0 HB3 TYR A 8 2.187 8.148 -1.951 1.00 1.00 H new ATOM 0 HD1 TYR A 8 0.498 10.367 -1.865 1.00 1.00 H new ATOM 0 HD2 TYR A 8 4.695 10.450 -2.576 1.00 1.00 H new ATOM 0 HE1 TYR A 8 0.265 12.519 -3.007 1.00 1.00 H new ATOM 0 HE2 TYR A 8 4.454 12.604 -3.716 1.00 1.00 H new ATOM 0 HH TYR A 8 3.091 14.223 -4.387 1.00 1.00 H new ATOM 133 N ARG A 9 0.354 7.753 -0.385 1.00 1.00 N ATOM 134 CA ARG A 9 -1.109 7.426 -0.385 1.00 1.00 C ATOM 135 C ARG A 9 -1.359 6.141 0.410 1.00 1.00 C ATOM 136 O ARG A 9 -0.435 5.404 0.695 1.00 1.00 O ATOM 137 CB ARG A 9 -1.593 7.202 -1.822 1.00 1.00 C ATOM 138 CG ARG A 9 -1.034 8.306 -2.730 1.00 1.00 C ATOM 139 CD ARG A 9 -1.443 8.084 -4.178 1.00 1.00 C ATOM 140 NE ARG A 9 -0.915 9.245 -4.957 1.00 1.00 N ATOM 141 CZ ARG A 9 0.039 9.068 -5.827 1.00 1.00 C ATOM 142 NH1 ARG A 9 -0.256 8.609 -7.013 1.00 1.00 N ATOM 143 NH2 ARG A 9 1.264 9.363 -5.481 1.00 1.00 N ATOM 0 H ARG A 9 0.934 7.056 -0.853 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.648 8.258 0.069 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -1.268 6.225 -2.178 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -2.682 7.207 -1.855 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -1.395 9.277 -2.392 1.00 1.00 H new ATOM 0 HG3 ARG A 9 0.053 8.327 -2.655 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -1.035 7.147 -4.556 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -2.527 8.019 -4.268 1.00 1.00 H new ATOM 0 HE ARG A 9 -1.302 10.177 -4.808 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -1.224 8.393 -7.250 1.00 1.00 H new ATOM 0 HH12 ARG A 9 0.482 8.466 -7.703 1.00 1.00 H new ATOM 0 HH21 ARG A 9 1.457 9.724 -4.547 1.00 1.00 H new ATOM 0 HH22 ARG A 9 2.027 9.233 -6.145 1.00 1.00 H new ATOM 157 N SER A 10 -2.612 5.927 0.732 1.00 1.00 N ATOM 158 CA SER A 10 -3.044 4.716 1.511 1.00 1.00 C ATOM 159 C SER A 10 -2.229 3.453 1.185 1.00 1.00 C ATOM 160 O SER A 10 -1.621 2.900 2.080 1.00 1.00 O ATOM 161 CB SER A 10 -4.540 4.431 1.248 1.00 1.00 C ATOM 162 OG SER A 10 -5.210 5.532 1.844 1.00 1.00 O ATOM 0 H SER A 10 -3.375 6.556 0.482 1.00 1.00 H new ATOM 0 HA SER A 10 -2.868 4.949 2.561 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.752 4.365 0.181 1.00 1.00 H new ATOM 0 HB3 SER A 10 -4.851 3.486 1.694 1.00 1.00 H new ATOM 0 HG SER A 10 -6.177 5.432 1.721 1.00 1.00 H new ATOM 168 N PRO A 11 -2.221 3.015 -0.058 1.00 1.00 N ATOM 169 CA PRO A 11 -1.403 1.851 -0.475 1.00 1.00 C ATOM 170 C PRO A 11 0.102 2.098 -0.282 1.00 1.00 C ATOM 171 O PRO A 11 0.625 1.751 0.758 1.00 1.00 O ATOM 172 CB PRO A 11 -1.814 1.620 -1.938 1.00 1.00 C ATOM 173 CG PRO A 11 -2.183 3.045 -2.417 1.00 1.00 C ATOM 174 CD PRO A 11 -2.976 3.575 -1.222 1.00 1.00 C ATOM 0 HA PRO A 11 -1.581 0.964 0.133 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.000 1.194 -2.525 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.658 0.935 -2.018 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.300 3.650 -2.623 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -2.779 3.029 -3.330 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -3.001 4.665 -1.203 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -4.011 3.232 -1.237 1.00 1.00 H new ATOM 182 N ASP A 12 0.724 2.697 -1.278 1.00 1.00 N ATOM 183 CA ASP A 12 2.192 3.029 -1.314 1.00 1.00 C ATOM 184 C ASP A 12 2.977 1.930 -0.570 1.00 1.00 C ATOM 185 O ASP A 12 3.955 2.136 0.123 1.00 1.00 O ATOM 186 CB ASP A 12 2.380 4.418 -0.660 1.00 1.00 C ATOM 187 CG ASP A 12 3.700 5.052 -1.154 1.00 1.00 C ATOM 188 OD1 ASP A 12 4.748 4.511 -0.846 1.00 1.00 O ATOM 189 OD2 ASP A 12 3.583 6.059 -1.825 1.00 1.00 O ATOM 0 H ASP A 12 0.235 2.988 -2.125 1.00 1.00 H new ATOM 0 HA ASP A 12 2.571 3.068 -2.335 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.539 5.065 -0.909 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.396 4.320 0.426 1.00 1.00 H new ATOM 194 N CYS A 13 2.438 0.762 -0.792 1.00 1.00 N ATOM 195 CA CYS A 13 2.955 -0.506 -0.213 1.00 1.00 C ATOM 196 C CYS A 13 2.273 -1.733 -0.843 1.00 1.00 C ATOM 197 O CYS A 13 2.869 -2.788 -0.876 1.00 1.00 O ATOM 198 CB CYS A 13 2.703 -0.510 1.281 1.00 1.00 C ATOM 199 SG CYS A 13 3.572 -1.784 2.206 1.00 1.00 S ATOM 0 H CYS A 13 1.617 0.634 -1.383 1.00 1.00 H new ATOM 0 HA CYS A 13 4.023 -0.565 -0.422 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.985 0.463 1.683 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.633 -0.627 1.452 1.00 1.00 H new ATOM 204 N TYR A 14 1.054 -1.566 -1.317 1.00 1.00 N ATOM 205 CA TYR A 14 0.268 -2.670 -1.960 1.00 1.00 C ATOM 206 C TYR A 14 1.146 -3.578 -2.820 1.00 1.00 C ATOM 207 O TYR A 14 1.159 -4.774 -2.624 1.00 1.00 O ATOM 208 CB TYR A 14 -0.829 -2.037 -2.838 1.00 1.00 C ATOM 209 CG TYR A 14 -2.176 -1.765 -2.120 1.00 1.00 C ATOM 210 CD1 TYR A 14 -2.361 -1.897 -0.753 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.252 -1.382 -2.900 1.00 1.00 C ATOM 212 CE1 TYR A 14 -3.592 -1.642 -0.206 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.483 -1.137 -2.334 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.665 -1.269 -0.975 1.00 1.00 C ATOM 215 OH TYR A 14 -5.893 -1.017 -0.414 1.00 1.00 O ATOM 0 H TYR A 14 0.558 -0.676 -1.281 1.00 1.00 H new ATOM 0 HA TYR A 14 -0.164 -3.288 -1.173 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.453 -1.096 -3.239 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -1.015 -2.693 -3.688 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -1.539 -2.199 -0.121 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -3.125 -1.274 -3.967 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -3.721 -1.738 0.862 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.311 -0.839 -2.960 1.00 1.00 H new ATOM 0 HH TYR A 14 -6.528 -0.765 -1.117 1.00 1.00 H new ATOM 225 N SER A 15 1.835 -2.977 -3.748 1.00 1.00 N ATOM 226 CA SER A 15 2.728 -3.743 -4.654 1.00 1.00 C ATOM 227 C SER A 15 3.656 -4.659 -3.832 1.00 1.00 C ATOM 228 O SER A 15 3.746 -5.844 -4.085 1.00 1.00 O ATOM 229 CB SER A 15 3.565 -2.761 -5.482 1.00 1.00 C ATOM 230 OG SER A 15 2.611 -2.021 -6.209 1.00 1.00 O ATOM 0 H SER A 15 1.815 -1.971 -3.918 1.00 1.00 H new ATOM 0 HA SER A 15 2.126 -4.362 -5.319 1.00 1.00 H new ATOM 0 HB2 SER A 15 4.168 -2.115 -4.844 1.00 1.00 H new ATOM 0 HB3 SER A 15 4.253 -3.285 -6.146 1.00 1.00 H new ATOM 0 HG SER A 15 3.068 -1.360 -6.770 1.00 1.00 H new ATOM 236 N ALA A 16 4.313 -4.058 -2.870 1.00 1.00 N ATOM 237 CA ALA A 16 5.259 -4.802 -1.978 1.00 1.00 C ATOM 238 C ALA A 16 4.562 -5.943 -1.254 1.00 1.00 C ATOM 239 O ALA A 16 5.020 -7.068 -1.202 1.00 1.00 O ATOM 240 CB ALA A 16 5.861 -3.822 -0.957 1.00 1.00 C ATOM 0 H ALA A 16 4.232 -3.063 -2.661 1.00 1.00 H new ATOM 0 HA ALA A 16 6.048 -5.235 -2.593 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.551 -4.356 -0.304 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.397 -3.032 -1.483 1.00 1.00 H new ATOM 0 HB3 ALA A 16 5.062 -3.383 -0.360 1.00 1.00 H new ATOM 246 N CYS A 17 3.433 -5.603 -0.706 1.00 1.00 N ATOM 247 CA CYS A 17 2.588 -6.528 0.056 1.00 1.00 C ATOM 248 C CYS A 17 2.208 -7.690 -0.841 1.00 1.00 C ATOM 249 O CYS A 17 2.174 -8.821 -0.410 1.00 1.00 O ATOM 250 CB CYS A 17 1.426 -5.713 0.503 1.00 1.00 C ATOM 251 SG CYS A 17 1.657 -4.600 1.910 1.00 1.00 S ATOM 0 H CYS A 17 3.050 -4.660 -0.767 1.00 1.00 H new ATOM 0 HA CYS A 17 3.076 -6.970 0.925 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.093 -5.114 -0.345 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.614 -6.397 0.749 1.00 1.00 H new ATOM 256 N LYS A 18 1.932 -7.380 -2.077 1.00 1.00 N ATOM 257 CA LYS A 18 1.558 -8.443 -3.030 1.00 1.00 C ATOM 258 C LYS A 18 2.774 -9.353 -3.195 1.00 1.00 C ATOM 259 O LYS A 18 2.666 -10.553 -3.046 1.00 1.00 O ATOM 260 CB LYS A 18 1.180 -7.823 -4.359 1.00 1.00 C ATOM 261 CG LYS A 18 0.523 -8.900 -5.255 1.00 1.00 C ATOM 262 CD LYS A 18 0.109 -8.315 -6.626 1.00 1.00 C ATOM 263 CE LYS A 18 -0.981 -7.258 -6.463 1.00 1.00 C ATOM 264 NZ LYS A 18 -2.178 -7.846 -5.792 1.00 1.00 N ATOM 0 H LYS A 18 1.951 -6.435 -2.461 1.00 1.00 H new ATOM 0 HA LYS A 18 0.703 -9.014 -2.667 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.491 -6.993 -4.204 1.00 1.00 H new ATOM 0 HB3 LYS A 18 2.065 -7.416 -4.849 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.219 -9.725 -5.405 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -0.353 -9.309 -4.752 1.00 1.00 H new ATOM 0 HD2 LYS A 18 0.978 -7.874 -7.115 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -0.249 -9.115 -7.274 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -0.601 -6.422 -5.876 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -1.261 -6.861 -7.439 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -2.942 -7.141 -5.764 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -2.498 -8.682 -6.322 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -1.930 -8.126 -4.822 1.00 1.00 H new ATOM 278 N LYS A 19 3.898 -8.752 -3.498 1.00 1.00 N ATOM 279 CA LYS A 19 5.121 -9.607 -3.675 1.00 1.00 C ATOM 280 C LYS A 19 5.654 -10.186 -2.346 1.00 1.00 C ATOM 281 O LYS A 19 6.512 -11.046 -2.369 1.00 1.00 O ATOM 282 CB LYS A 19 6.227 -8.783 -4.408 1.00 1.00 C ATOM 283 CG LYS A 19 6.681 -7.494 -3.712 1.00 1.00 C ATOM 284 CD LYS A 19 7.614 -7.738 -2.495 1.00 1.00 C ATOM 285 CE LYS A 19 8.950 -8.363 -2.925 1.00 1.00 C ATOM 286 NZ LYS A 19 9.823 -8.544 -1.742 1.00 1.00 N ATOM 0 H LYS A 19 4.025 -7.748 -3.627 1.00 1.00 H new ATOM 0 HA LYS A 19 4.836 -10.467 -4.281 1.00 1.00 H new ATOM 0 HB2 LYS A 19 7.098 -9.424 -4.545 1.00 1.00 H new ATOM 0 HB3 LYS A 19 5.861 -8.526 -5.402 1.00 1.00 H new ATOM 0 HG2 LYS A 19 7.199 -6.864 -4.435 1.00 1.00 H new ATOM 0 HG3 LYS A 19 5.802 -6.942 -3.380 1.00 1.00 H new ATOM 0 HD2 LYS A 19 7.801 -6.794 -1.984 1.00 1.00 H new ATOM 0 HD3 LYS A 19 7.117 -8.395 -1.781 1.00 1.00 H new ATOM 0 HE2 LYS A 19 8.774 -9.324 -3.409 1.00 1.00 H new ATOM 0 HE3 LYS A 19 9.442 -7.723 -3.657 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 10.726 -8.967 -2.038 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 10.002 -7.621 -1.298 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 9.355 -9.172 -1.058 1.00 1.00 H new ATOM 300 N LEU A 20 5.140 -9.709 -1.231 1.00 1.00 N ATOM 301 CA LEU A 20 5.593 -10.218 0.110 1.00 1.00 C ATOM 302 C LEU A 20 4.704 -11.376 0.606 1.00 1.00 C ATOM 303 O LEU A 20 5.224 -12.406 0.989 1.00 1.00 O ATOM 304 CB LEU A 20 5.544 -9.080 1.170 1.00 1.00 C ATOM 305 CG LEU A 20 6.731 -8.079 1.052 1.00 1.00 C ATOM 306 CD1 LEU A 20 6.490 -6.907 2.029 1.00 1.00 C ATOM 307 CD2 LEU A 20 8.065 -8.766 1.430 1.00 1.00 C ATOM 0 H LEU A 20 4.422 -8.985 -1.193 1.00 1.00 H new ATOM 0 HA LEU A 20 6.615 -10.576 -0.015 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.606 -8.535 1.065 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.547 -9.521 2.167 1.00 1.00 H new ATOM 0 HG LEU A 20 6.792 -7.725 0.023 1.00 1.00 H new ATOM 0 HD11 LEU A 20 7.314 -6.198 1.957 1.00 1.00 H new ATOM 0 HD12 LEU A 20 5.557 -6.406 1.773 1.00 1.00 H new ATOM 0 HD13 LEU A 20 6.429 -7.289 3.048 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.881 -8.049 1.341 1.00 1.00 H new ATOM 0 HD22 LEU A 20 8.010 -9.127 2.457 1.00 1.00 H new ATOM 0 HD23 LEU A 20 8.245 -9.606 0.759 1.00 1.00 H new ATOM 319 N VAL A 21 3.404 -11.184 0.586 1.00 1.00 N ATOM 320 CA VAL A 21 2.452 -12.246 1.050 1.00 1.00 C ATOM 321 C VAL A 21 1.603 -12.762 -0.120 1.00 1.00 C ATOM 322 O VAL A 21 1.243 -13.924 -0.130 1.00 1.00 O ATOM 323 CB VAL A 21 1.532 -11.662 2.184 1.00 1.00 C ATOM 324 CG1 VAL A 21 0.601 -10.529 1.704 1.00 1.00 C ATOM 325 CG2 VAL A 21 0.687 -12.789 2.821 1.00 1.00 C ATOM 0 H VAL A 21 2.957 -10.326 0.264 1.00 1.00 H new ATOM 0 HA VAL A 21 3.021 -13.087 1.447 1.00 1.00 H new ATOM 0 HB VAL A 21 2.205 -11.226 2.922 1.00 1.00 H new ATOM 0 HG11 VAL A 21 -0.003 -10.176 2.540 1.00 1.00 H new ATOM 0 HG12 VAL A 21 1.200 -9.705 1.316 1.00 1.00 H new ATOM 0 HG13 VAL A 21 -0.053 -10.904 0.917 1.00 1.00 H new ATOM 0 HG21 VAL A 21 0.055 -12.371 3.604 1.00 1.00 H new ATOM 0 HG22 VAL A 21 0.061 -13.251 2.057 1.00 1.00 H new ATOM 0 HG23 VAL A 21 1.349 -13.541 3.251 1.00 1.00 H new ATOM 335 N GLY A 22 1.307 -11.901 -1.065 1.00 1.00 N ATOM 336 CA GLY A 22 0.492 -12.309 -2.242 1.00 1.00 C ATOM 337 C GLY A 22 -0.610 -11.334 -2.667 1.00 1.00 C ATOM 338 O GLY A 22 -1.058 -11.420 -3.795 1.00 1.00 O ATOM 0 H GLY A 22 1.601 -10.924 -1.066 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.162 -12.460 -3.088 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.032 -13.273 -2.024 1.00 1.00 H new ATOM 342 N LYS A 23 -1.028 -10.450 -1.792 1.00 1.00 N ATOM 343 CA LYS A 23 -2.099 -9.485 -2.164 1.00 1.00 C ATOM 344 C LYS A 23 -1.759 -8.016 -1.882 1.00 1.00 C ATOM 345 O LYS A 23 -1.001 -7.706 -0.984 1.00 1.00 O ATOM 346 CB LYS A 23 -3.382 -9.847 -1.388 1.00 1.00 C ATOM 347 CG LYS A 23 -3.862 -11.270 -1.768 1.00 1.00 C ATOM 348 CD LYS A 23 -5.103 -11.670 -0.931 1.00 1.00 C ATOM 349 CE LYS A 23 -6.309 -10.763 -1.244 1.00 1.00 C ATOM 350 NZ LYS A 23 -7.489 -11.202 -0.447 1.00 1.00 N ATOM 0 H LYS A 23 -0.672 -10.359 -0.840 1.00 1.00 H new ATOM 0 HA LYS A 23 -2.225 -9.571 -3.243 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -3.193 -9.795 -0.316 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -4.165 -9.121 -1.609 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -4.106 -11.306 -2.830 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.058 -11.987 -1.602 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.363 -12.708 -1.137 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.864 -11.606 0.130 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -6.066 -9.726 -1.011 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -6.541 -10.805 -2.308 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -8.300 -10.588 -0.661 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -7.726 -12.185 -0.690 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -7.266 -11.140 0.567 1.00 1.00 H new ATOM 364 N ALA A 24 -2.354 -7.170 -2.691 1.00 1.00 N ATOM 365 CA ALA A 24 -2.187 -5.685 -2.604 1.00 1.00 C ATOM 366 C ALA A 24 -2.926 -5.132 -1.367 1.00 1.00 C ATOM 367 O ALA A 24 -3.937 -4.468 -1.496 1.00 1.00 O ATOM 368 CB ALA A 24 -2.745 -5.069 -3.887 1.00 1.00 C ATOM 0 H ALA A 24 -2.977 -7.466 -3.442 1.00 1.00 H new ATOM 0 HA ALA A 24 -1.132 -5.430 -2.498 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -2.635 -3.985 -3.848 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -2.198 -5.459 -4.746 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.801 -5.323 -3.983 1.00 1.00 H new ATOM 374 N THR A 25 -2.403 -5.421 -0.205 1.00 1.00 N ATOM 375 CA THR A 25 -3.038 -4.945 1.070 1.00 1.00 C ATOM 376 C THR A 25 -2.078 -4.114 1.921 1.00 1.00 C ATOM 377 O THR A 25 -0.925 -3.936 1.596 1.00 1.00 O ATOM 378 CB THR A 25 -3.539 -6.196 1.846 1.00 1.00 C ATOM 379 OG1 THR A 25 -4.063 -5.772 3.099 1.00 1.00 O ATOM 380 CG2 THR A 25 -2.397 -7.168 2.205 1.00 1.00 C ATOM 0 H THR A 25 -1.554 -5.972 -0.078 1.00 1.00 H new ATOM 0 HA THR A 25 -3.872 -4.284 0.833 1.00 1.00 H new ATOM 0 HB THR A 25 -4.266 -6.691 1.202 1.00 1.00 H new ATOM 0 HG1 THR A 25 -4.385 -6.551 3.599 1.00 1.00 H new ATOM 0 HG21 THR A 25 -2.803 -8.023 2.746 1.00 1.00 H new ATOM 0 HG22 THR A 25 -1.912 -7.513 1.292 1.00 1.00 H new ATOM 0 HG23 THR A 25 -1.667 -6.656 2.832 1.00 1.00 H new ATOM 388 N GLY A 26 -2.644 -3.634 2.994 1.00 1.00 N ATOM 389 CA GLY A 26 -1.908 -2.793 3.984 1.00 1.00 C ATOM 390 C GLY A 26 -2.235 -1.319 3.769 1.00 1.00 C ATOM 391 O GLY A 26 -2.687 -0.949 2.704 1.00 1.00 O ATOM 0 H GLY A 26 -3.622 -3.796 3.234 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -2.180 -3.089 4.997 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -0.835 -2.954 3.882 1.00 1.00 H new ATOM 395 N LYS A 27 -1.997 -0.514 4.771 1.00 1.00 N ATOM 396 CA LYS A 27 -2.290 0.944 4.626 1.00 1.00 C ATOM 397 C LYS A 27 -1.123 1.827 5.053 1.00 1.00 C ATOM 398 O LYS A 27 -0.064 1.366 5.439 1.00 1.00 O ATOM 399 CB LYS A 27 -3.571 1.321 5.449 1.00 1.00 C ATOM 400 CG LYS A 27 -3.445 1.151 6.968 1.00 1.00 C ATOM 401 CD LYS A 27 -3.591 -0.329 7.365 1.00 1.00 C ATOM 402 CE LYS A 27 -3.722 -0.406 8.881 1.00 1.00 C ATOM 403 NZ LYS A 27 -4.990 0.235 9.334 1.00 1.00 N ATOM 0 H LYS A 27 -1.617 -0.798 5.674 1.00 1.00 H new ATOM 0 HA LYS A 27 -2.461 1.128 3.565 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.828 2.359 5.236 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -4.402 0.708 5.099 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -2.478 1.528 7.302 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -4.210 1.744 7.470 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -4.467 -0.766 6.885 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -2.725 -0.900 7.029 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -3.701 -1.448 9.200 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -2.871 0.088 9.350 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -5.286 -0.183 10.239 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -4.838 1.256 9.458 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -5.731 0.080 8.621 1.00 1.00 H new ATOM 417 N CYS A 28 -1.411 3.098 4.952 1.00 1.00 N ATOM 418 CA CYS A 28 -0.452 4.181 5.301 1.00 1.00 C ATOM 419 C CYS A 28 -0.646 4.518 6.770 1.00 1.00 C ATOM 420 O CYS A 28 -1.636 5.090 7.187 1.00 1.00 O ATOM 421 CB CYS A 28 -0.769 5.344 4.445 1.00 1.00 C ATOM 422 SG CYS A 28 0.317 6.786 4.436 1.00 1.00 S ATOM 0 H CYS A 28 -2.315 3.441 4.626 1.00 1.00 H new ATOM 0 HA CYS A 28 0.585 3.886 5.140 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.835 4.982 3.419 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.764 5.690 4.725 1.00 1.00 H new ATOM 427 N THR A 29 0.358 4.122 7.489 1.00 1.00 N ATOM 428 CA THR A 29 0.402 4.335 8.971 1.00 1.00 C ATOM 429 C THR A 29 1.684 5.046 9.382 1.00 1.00 C ATOM 430 O THR A 29 2.774 4.549 9.184 1.00 1.00 O ATOM 431 CB THR A 29 0.335 2.993 9.643 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.838 2.386 9.114 1.00 1.00 O ATOM 433 CG2 THR A 29 0.117 3.084 11.150 1.00 1.00 C ATOM 0 H THR A 29 1.176 3.646 7.109 1.00 1.00 H new ATOM 0 HA THR A 29 -0.441 4.959 9.270 1.00 1.00 H new ATOM 0 HB THR A 29 1.270 2.460 9.472 1.00 1.00 H new ATOM 0 HG1 THR A 29 -1.222 1.779 9.781 1.00 1.00 H new ATOM 0 HG21 THR A 29 0.078 2.080 11.573 1.00 1.00 H new ATOM 0 HG22 THR A 29 0.939 3.638 11.604 1.00 1.00 H new ATOM 0 HG23 THR A 29 -0.822 3.599 11.351 1.00 1.00 H new ATOM 441 N ASN A 30 1.477 6.191 9.967 1.00 1.00 N ATOM 442 CA ASN A 30 2.573 7.064 10.445 1.00 1.00 C ATOM 443 C ASN A 30 3.599 7.256 9.303 1.00 1.00 C ATOM 444 O ASN A 30 4.800 7.204 9.494 1.00 1.00 O ATOM 445 CB ASN A 30 3.207 6.373 11.685 1.00 1.00 C ATOM 446 CG ASN A 30 4.011 7.375 12.523 1.00 1.00 C ATOM 447 OD1 ASN A 30 4.959 7.987 12.071 1.00 1.00 O ATOM 448 ND2 ASN A 30 3.653 7.569 13.761 1.00 1.00 N ATOM 0 H ASN A 30 0.546 6.570 10.139 1.00 1.00 H new ATOM 0 HA ASN A 30 2.214 8.053 10.731 1.00 1.00 H new ATOM 0 HB2 ASN A 30 2.423 5.928 12.298 1.00 1.00 H new ATOM 0 HB3 ASN A 30 3.858 5.561 11.360 1.00 1.00 H new ATOM 0 HD21 ASN A 30 4.167 8.230 14.343 1.00 1.00 H new ATOM 0 HD22 ASN A 30 2.859 7.059 14.148 1.00 1.00 H new ATOM 455 N GLY A 31 3.048 7.479 8.133 1.00 1.00 N ATOM 456 CA GLY A 31 3.851 7.693 6.914 1.00 1.00 C ATOM 457 C GLY A 31 4.757 6.498 6.573 1.00 1.00 C ATOM 458 O GLY A 31 5.720 6.644 5.846 1.00 1.00 O ATOM 0 H GLY A 31 2.040 7.520 7.981 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.183 7.886 6.075 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.467 8.583 7.043 1.00 1.00 H new ATOM 462 N ARG A 32 4.408 5.371 7.104 1.00 1.00 N ATOM 463 CA ARG A 32 5.155 4.087 6.895 1.00 1.00 C ATOM 464 C ARG A 32 4.124 3.019 6.561 1.00 1.00 C ATOM 465 O ARG A 32 2.955 3.185 6.835 1.00 1.00 O ATOM 466 CB ARG A 32 5.859 3.661 8.163 1.00 1.00 C ATOM 467 CG ARG A 32 6.812 4.753 8.630 1.00 1.00 C ATOM 468 CD ARG A 32 7.057 4.568 10.123 1.00 1.00 C ATOM 469 NE ARG A 32 8.012 5.625 10.567 1.00 1.00 N ATOM 470 CZ ARG A 32 7.623 6.543 11.410 1.00 1.00 C ATOM 471 NH1 ARG A 32 7.302 6.199 12.628 1.00 1.00 N ATOM 472 NH2 ARG A 32 7.567 7.780 11.002 1.00 1.00 N ATOM 0 H ARG A 32 3.593 5.272 7.709 1.00 1.00 H new ATOM 0 HA ARG A 32 5.894 4.220 6.105 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.126 3.451 8.942 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.411 2.737 7.988 1.00 1.00 H new ATOM 0 HG2 ARG A 32 7.752 4.697 8.081 1.00 1.00 H new ATOM 0 HG3 ARG A 32 6.387 5.737 8.434 1.00 1.00 H new ATOM 0 HD2 ARG A 32 6.120 4.644 10.675 1.00 1.00 H new ATOM 0 HD3 ARG A 32 7.465 3.577 10.322 1.00 1.00 H new ATOM 0 HE ARG A 32 8.968 5.630 10.212 1.00 1.00 H new ATOM 0 HH11 ARG A 32 7.356 5.221 12.913 1.00 1.00 H new ATOM 0 HH12 ARG A 32 6.997 6.908 13.295 1.00 1.00 H new ATOM 0 HH21 ARG A 32 7.824 8.013 10.043 1.00 1.00 H new ATOM 0 HH22 ARG A 32 7.266 8.515 11.642 1.00 1.00 H new ATOM 486 N CYS A 33 4.577 1.945 5.975 1.00 1.00 N ATOM 487 CA CYS A 33 3.608 0.865 5.626 1.00 1.00 C ATOM 488 C CYS A 33 3.107 0.071 6.825 1.00 1.00 C ATOM 489 O CYS A 33 3.867 -0.189 7.731 1.00 1.00 O ATOM 490 CB CYS A 33 4.207 -0.171 4.719 1.00 1.00 C ATOM 491 SG CYS A 33 3.072 -1.456 4.136 1.00 1.00 S ATOM 0 H CYS A 33 5.551 1.769 5.727 1.00 1.00 H new ATOM 0 HA CYS A 33 2.795 1.416 5.154 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.631 0.334 3.851 1.00 1.00 H new ATOM 0 HB3 CYS A 33 5.033 -0.652 5.243 1.00 1.00 H new ATOM 496 N ASP A 34 1.852 -0.274 6.781 1.00 1.00 N ATOM 497 CA ASP A 34 1.221 -1.080 7.864 1.00 1.00 C ATOM 498 C ASP A 34 0.565 -2.236 7.091 1.00 1.00 C ATOM 499 O ASP A 34 -0.600 -2.156 6.755 1.00 1.00 O ATOM 500 CB ASP A 34 0.173 -0.271 8.597 1.00 1.00 C ATOM 501 CG ASP A 34 -0.231 -1.073 9.845 1.00 1.00 C ATOM 502 OD1 ASP A 34 0.494 -0.953 10.820 1.00 1.00 O ATOM 503 OD2 ASP A 34 -1.229 -1.767 9.757 1.00 1.00 O ATOM 0 H ASP A 34 1.220 -0.025 6.020 1.00 1.00 H new ATOM 0 HA ASP A 34 1.930 -1.410 8.623 1.00 1.00 H new ATOM 0 HB2 ASP A 34 0.568 0.705 8.878 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.692 -0.093 7.958 1.00 1.00 H new ATOM 508 N CYS A 35 1.319 -3.281 6.824 1.00 1.00 N ATOM 509 CA CYS A 35 0.741 -4.438 6.062 1.00 1.00 C ATOM 510 C CYS A 35 0.513 -5.658 6.976 1.00 1.00 C ATOM 511 O CYS A 35 0.689 -5.489 8.172 1.00 1.00 O ATOM 512 CB CYS A 35 1.718 -4.777 4.907 1.00 1.00 C ATOM 513 SG CYS A 35 1.073 -5.705 3.495 1.00 1.00 S ATOM 514 OXT CYS A 35 0.168 -6.698 6.435 1.00 1.00 O ATOM 0 H CYS A 35 2.297 -3.382 7.097 1.00 1.00 H new ATOM 0 HA CYS A 35 -0.236 -4.168 5.661 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.129 -3.840 4.531 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.549 -5.343 5.328 1.00 1.00 H new