USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 205 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 LYS NZ :NH3+ 150:sc= 1.21 (180deg=0.883) USER MOD Single : A 8 ASN :FLIP amide:sc= -0.464 F(o=-3.9!,f=-0.46) USER MOD Single : A 13 THR OG1 : rot -41:sc= 0.968 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 10.347 -1.919 0.086 1.00 0.00 N ATOM 11 CA CYS A 2 9.992 -3.325 -0.075 1.00 0.00 C ATOM 12 C CYS A 2 8.876 -3.480 -1.093 1.00 0.00 C ATOM 13 O CYS A 2 8.012 -4.347 -0.967 1.00 0.00 O ATOM 14 CB CYS A 2 9.541 -3.915 1.254 1.00 0.00 C ATOM 15 SG CYS A 2 10.508 -3.365 2.696 1.00 0.00 S ATOM 0 HA CYS A 2 10.876 -3.857 -0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.495 -3.656 1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.594 -5.002 1.191 1.00 0.00 H new ATOM 20 N ALA A 3 8.896 -2.629 -2.096 1.00 0.00 N ATOM 21 CA ALA A 3 7.886 -2.660 -3.140 1.00 0.00 C ATOM 22 C ALA A 3 8.333 -3.525 -4.306 1.00 0.00 C ATOM 23 O ALA A 3 9.291 -3.188 -5.002 1.00 0.00 O ATOM 24 CB ALA A 3 7.580 -1.252 -3.622 1.00 0.00 C ATOM 0 H ALA A 3 9.603 -1.903 -2.214 1.00 0.00 H new ATOM 0 HA ALA A 3 6.980 -3.095 -2.719 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.822 -1.292 -4.404 1.00 0.00 H new ATOM 0 HB2 ALA A 3 7.211 -0.654 -2.789 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.488 -0.798 -4.020 1.00 0.00 H new ATOM 30 N GLY A 4 7.628 -4.628 -4.527 1.00 0.00 N ATOM 31 CA GLY A 4 7.965 -5.506 -5.630 1.00 0.00 C ATOM 32 C GLY A 4 7.718 -4.823 -6.958 1.00 0.00 C ATOM 33 O GLY A 4 8.568 -4.837 -7.848 1.00 0.00 O ATOM 0 H GLY A 4 6.832 -4.929 -3.964 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.011 -5.802 -5.558 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.371 -6.418 -5.569 1.00 0.00 H new ATOM 37 N LYS A 5 6.553 -4.196 -7.065 1.00 0.00 N ATOM 38 CA LYS A 5 6.151 -3.459 -8.258 1.00 0.00 C ATOM 39 C LYS A 5 5.064 -2.459 -7.897 1.00 0.00 C ATOM 40 O LYS A 5 5.138 -1.291 -8.265 1.00 0.00 O ATOM 41 CB LYS A 5 5.641 -4.402 -9.360 1.00 0.00 C ATOM 42 CG LYS A 5 6.734 -5.021 -10.231 1.00 0.00 C ATOM 43 CD LYS A 5 7.272 -4.046 -11.276 1.00 0.00 C ATOM 44 CE LYS A 5 8.147 -2.955 -10.667 1.00 0.00 C ATOM 45 NZ LYS A 5 9.368 -3.509 -10.018 1.00 0.00 N ATOM 0 H LYS A 5 5.855 -4.184 -6.321 1.00 0.00 H new ATOM 0 HA LYS A 5 7.027 -2.936 -8.642 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.068 -5.205 -8.895 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.954 -3.850 -10.001 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.554 -5.356 -9.596 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.338 -5.904 -10.733 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.849 -4.597 -12.018 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.436 -3.585 -11.801 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.439 -2.250 -11.445 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.568 -2.396 -9.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 10.138 -2.812 -10.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 9.165 -3.720 -9.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.654 -4.382 -10.505 1.00 0.00 H new ATOM 59 N ALA A 6 4.065 -2.937 -7.165 1.00 0.00 N ATOM 60 CA ALA A 6 2.949 -2.112 -6.728 1.00 0.00 C ATOM 61 C ALA A 6 2.136 -2.865 -5.691 1.00 0.00 C ATOM 62 O ALA A 6 2.501 -3.972 -5.298 1.00 0.00 O ATOM 63 CB ALA A 6 2.070 -1.727 -7.913 1.00 0.00 C ATOM 0 H ALA A 6 4.007 -3.908 -6.858 1.00 0.00 H new ATOM 0 HA ALA A 6 3.339 -1.197 -6.283 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.241 -1.110 -7.566 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.661 -1.166 -8.637 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.679 -2.629 -8.384 1.00 0.00 H new ATOM 69 N CYS A 7 1.042 -2.271 -5.258 1.00 0.00 N ATOM 70 CA CYS A 7 0.175 -2.893 -4.271 1.00 0.00 C ATOM 71 C CYS A 7 -1.266 -2.435 -4.484 1.00 0.00 C ATOM 72 O CYS A 7 -1.514 -1.451 -5.176 1.00 0.00 O ATOM 73 CB CYS A 7 0.643 -2.559 -2.851 1.00 0.00 C ATOM 74 SG CYS A 7 -0.245 -3.477 -1.549 1.00 0.00 S ATOM 0 H CYS A 7 0.729 -1.353 -5.575 1.00 0.00 H new ATOM 0 HA CYS A 7 0.223 -3.975 -4.395 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.709 -2.772 -2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.518 -1.490 -2.679 1.00 0.00 H new ATOM 79 N ASN A 8 -2.216 -3.158 -3.912 1.00 0.00 N ATOM 80 CA ASN A 8 -3.626 -2.817 -4.067 1.00 0.00 C ATOM 81 C ASN A 8 -4.380 -3.103 -2.768 1.00 0.00 C ATOM 82 O ASN A 8 -5.603 -3.202 -2.754 1.00 0.00 O ATOM 83 CB ASN A 8 -4.215 -3.626 -5.233 1.00 0.00 C ATOM 84 CG ASN A 8 -5.542 -3.099 -5.769 1.00 0.00 C ATOM 85 OD1 ASN A 8 -6.062 -2.031 -5.187 1.00 0.00 O flip ATOM 86 ND2 ASN A 8 -6.097 -3.656 -6.712 1.00 0.00 N flip ATOM 0 H ASN A 8 -2.040 -3.982 -3.338 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.727 -1.754 -4.288 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.491 -3.643 -6.048 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.354 -4.657 -4.908 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.672 -4.478 -7.141 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.983 -3.297 -7.067 1.00 0.00 H new ATOM 93 N LEU A 9 -3.623 -3.211 -1.673 1.00 0.00 N ATOM 94 CA LEU A 9 -4.184 -3.466 -0.341 1.00 0.00 C ATOM 95 C LEU A 9 -5.124 -4.678 -0.354 1.00 0.00 C ATOM 96 O LEU A 9 -6.136 -4.709 0.343 1.00 0.00 O ATOM 97 CB LEU A 9 -4.915 -2.215 0.168 1.00 0.00 C ATOM 98 CG LEU A 9 -5.239 -2.200 1.665 1.00 0.00 C ATOM 99 CD1 LEU A 9 -3.961 -2.245 2.490 1.00 0.00 C ATOM 100 CD2 LEU A 9 -6.058 -0.967 2.017 1.00 0.00 C ATOM 0 H LEU A 9 -2.607 -3.125 -1.683 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.363 -3.696 0.338 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.305 -1.341 -0.062 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.847 -2.109 -0.388 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.829 -3.086 1.899 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.212 -2.234 3.551 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.410 -3.156 2.257 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.345 -1.378 2.254 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.280 -0.970 3.084 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.491 -0.070 1.767 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.990 -0.976 1.452 1.00 0.00 H new ATOM 112 N LEU A 10 -4.778 -5.675 -1.159 1.00 0.00 N ATOM 113 CA LEU A 10 -5.583 -6.884 -1.277 1.00 0.00 C ATOM 114 C LEU A 10 -4.691 -8.119 -1.247 1.00 0.00 C ATOM 115 O LEU A 10 -4.825 -9.019 -2.074 1.00 0.00 O ATOM 116 CB LEU A 10 -6.400 -6.860 -2.575 1.00 0.00 C ATOM 117 CG LEU A 10 -7.491 -5.787 -2.648 1.00 0.00 C ATOM 118 CD1 LEU A 10 -8.127 -5.768 -4.029 1.00 0.00 C ATOM 119 CD2 LEU A 10 -8.549 -6.028 -1.580 1.00 0.00 C ATOM 0 H LEU A 10 -3.941 -5.669 -1.742 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.270 -6.923 -0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.716 -6.716 -3.411 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.866 -7.836 -2.709 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.031 -4.816 -2.465 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -8.900 -5.000 -4.063 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.365 -5.550 -4.777 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -8.573 -6.741 -4.238 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -9.316 -5.256 -1.647 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.004 -7.006 -1.733 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.085 -5.994 -0.594 1.00 0.00 H new ATOM 131 N GLY A 11 -3.778 -8.153 -0.291 1.00 0.00 N ATOM 132 CA GLY A 11 -2.879 -9.280 -0.169 1.00 0.00 C ATOM 133 C GLY A 11 -1.679 -8.956 0.689 1.00 0.00 C ATOM 134 O GLY A 11 -1.791 -8.219 1.666 1.00 0.00 O ATOM 0 H GLY A 11 -3.643 -7.419 0.404 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.415 -10.126 0.261 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.544 -9.586 -1.160 1.00 0.00 H new ATOM 138 N LEU A 12 -0.528 -9.495 0.317 1.00 0.00 N ATOM 139 CA LEU A 12 0.702 -9.259 1.056 1.00 0.00 C ATOM 140 C LEU A 12 1.883 -9.200 0.092 1.00 0.00 C ATOM 141 O LEU A 12 2.844 -9.955 0.210 1.00 0.00 O ATOM 142 CB LEU A 12 0.915 -10.357 2.106 1.00 0.00 C ATOM 143 CG LEU A 12 2.062 -10.111 3.092 1.00 0.00 C ATOM 144 CD1 LEU A 12 1.806 -8.854 3.910 1.00 0.00 C ATOM 145 CD2 LEU A 12 2.246 -11.314 4.003 1.00 0.00 C ATOM 0 H LEU A 12 -0.420 -10.101 -0.496 1.00 0.00 H new ATOM 0 HA LEU A 12 0.626 -8.303 1.575 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.008 -10.478 2.672 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.098 -11.299 1.590 1.00 0.00 H new ATOM 0 HG LEU A 12 2.980 -9.966 2.523 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.632 -8.697 4.604 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.725 -7.996 3.243 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.878 -8.967 4.470 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.064 -11.123 4.697 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.328 -11.489 4.564 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.478 -12.193 3.402 1.00 0.00 H new ATOM 157 N THR A 13 1.795 -8.294 -0.871 1.00 0.00 N ATOM 158 CA THR A 13 2.850 -8.123 -1.861 1.00 0.00 C ATOM 159 C THR A 13 3.890 -7.109 -1.368 1.00 0.00 C ATOM 160 O THR A 13 4.568 -6.447 -2.159 1.00 0.00 O ATOM 161 CB THR A 13 2.258 -7.682 -3.224 1.00 0.00 C ATOM 162 OG1 THR A 13 3.292 -7.551 -4.204 1.00 0.00 O ATOM 163 CG2 THR A 13 1.502 -6.367 -3.095 1.00 0.00 C ATOM 0 H THR A 13 1.002 -7.664 -0.988 1.00 0.00 H new ATOM 0 HA THR A 13 3.346 -9.083 -2.002 1.00 0.00 H new ATOM 0 HB THR A 13 1.558 -8.454 -3.545 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.079 -7.134 -3.795 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.098 -6.083 -4.067 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.685 -6.485 -2.383 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.181 -5.590 -2.743 1.00 0.00 H new ATOM 171 N CYS A 14 4.018 -7.013 -0.053 1.00 0.00 N ATOM 172 CA CYS A 14 4.969 -6.109 0.575 1.00 0.00 C ATOM 173 C CYS A 14 5.735 -6.862 1.652 1.00 0.00 C ATOM 174 O CYS A 14 5.151 -7.672 2.373 1.00 0.00 O ATOM 175 CB CYS A 14 4.246 -4.916 1.207 1.00 0.00 C ATOM 176 SG CYS A 14 3.029 -4.086 0.124 1.00 0.00 S ATOM 0 H CYS A 14 3.466 -7.559 0.608 1.00 0.00 H new ATOM 0 HA CYS A 14 5.656 -5.737 -0.185 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.735 -5.256 2.108 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.990 -4.184 1.520 1.00 0.00 H new ATOM 181 N ASP A 15 7.034 -6.609 1.754 1.00 0.00 N ATOM 182 CA ASP A 15 7.863 -7.286 2.750 1.00 0.00 C ATOM 183 C ASP A 15 7.579 -6.741 4.152 1.00 0.00 C ATOM 184 O ASP A 15 6.778 -5.816 4.322 1.00 0.00 O ATOM 185 CB ASP A 15 9.350 -7.144 2.417 1.00 0.00 C ATOM 186 CG ASP A 15 10.197 -8.194 3.112 1.00 0.00 C ATOM 187 OD1 ASP A 15 10.014 -9.392 2.817 1.00 0.00 O ATOM 188 OD2 ASP A 15 11.022 -7.824 3.967 1.00 0.00 O ATOM 0 H ASP A 15 7.536 -5.945 1.165 1.00 0.00 H new ATOM 0 HA ASP A 15 7.608 -8.346 2.730 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.488 -7.224 1.339 1.00 0.00 H new ATOM 0 HB3 ASP A 15 9.693 -6.152 2.710 1.00 0.00 H new ATOM 193 N ALA A 16 8.232 -7.322 5.147 1.00 0.00 N ATOM 194 CA ALA A 16 8.055 -6.921 6.534 1.00 0.00 C ATOM 195 C ALA A 16 8.564 -5.505 6.797 1.00 0.00 C ATOM 196 O ALA A 16 9.670 -5.144 6.406 1.00 0.00 O ATOM 197 CB ALA A 16 8.755 -7.910 7.451 1.00 0.00 C ATOM 0 H ALA A 16 8.898 -8.083 5.016 1.00 0.00 H new ATOM 0 HA ALA A 16 6.985 -6.922 6.742 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.619 -7.604 8.488 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.330 -8.903 7.307 1.00 0.00 H new ATOM 0 HB3 ALA A 16 9.819 -7.933 7.217 1.00 0.00 H new ATOM 203 N GLY A 17 7.744 -4.714 7.476 1.00 0.00 N ATOM 204 CA GLY A 17 8.113 -3.350 7.801 1.00 0.00 C ATOM 205 C GLY A 17 7.553 -2.352 6.817 1.00 0.00 C ATOM 206 O GLY A 17 7.132 -1.258 7.194 1.00 0.00 O ATOM 0 H GLY A 17 6.822 -4.996 7.810 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.756 -3.109 8.802 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.200 -3.266 7.821 1.00 0.00 H new ATOM 210 N CYS A 18 7.543 -2.728 5.554 1.00 0.00 N ATOM 211 CA CYS A 18 7.033 -1.860 4.509 1.00 0.00 C ATOM 212 C CYS A 18 5.539 -2.080 4.306 1.00 0.00 C ATOM 213 O CYS A 18 5.118 -3.068 3.704 1.00 0.00 O ATOM 214 CB CYS A 18 7.790 -2.104 3.207 1.00 0.00 C ATOM 215 SG CYS A 18 9.560 -1.667 3.279 1.00 0.00 S ATOM 0 H CYS A 18 7.883 -3.631 5.225 1.00 0.00 H new ATOM 0 HA CYS A 18 7.185 -0.825 4.815 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.698 -3.156 2.938 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.317 -1.528 2.411 1.00 0.00 H new ATOM 220 N PHE A 19 4.743 -1.155 4.820 1.00 0.00 N ATOM 221 CA PHE A 19 3.294 -1.240 4.708 1.00 0.00 C ATOM 222 C PHE A 19 2.821 -0.896 3.301 1.00 0.00 C ATOM 223 O PHE A 19 3.432 -0.078 2.608 1.00 0.00 O ATOM 224 CB PHE A 19 2.612 -0.326 5.743 1.00 0.00 C ATOM 225 CG PHE A 19 2.966 1.140 5.639 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.335 1.975 4.719 1.00 0.00 C ATOM 227 CD2 PHE A 19 3.928 1.685 6.474 1.00 0.00 C ATOM 228 CE1 PHE A 19 2.662 3.314 4.640 1.00 0.00 C ATOM 229 CE2 PHE A 19 4.258 3.024 6.396 1.00 0.00 C ATOM 230 CZ PHE A 19 3.624 3.840 5.479 1.00 0.00 C ATOM 0 H PHE A 19 5.078 -0.332 5.321 1.00 0.00 H new ATOM 0 HA PHE A 19 3.009 -2.272 4.913 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.532 -0.431 5.641 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.873 -0.676 6.742 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.581 1.570 4.060 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.426 1.055 7.195 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.165 3.950 3.922 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.012 3.433 7.052 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.880 4.887 5.419 1.00 0.00 H new ATOM 240 N CYS A 20 1.719 -1.511 2.900 1.00 0.00 N ATOM 241 CA CYS A 20 1.129 -1.255 1.596 1.00 0.00 C ATOM 242 C CYS A 20 0.462 0.111 1.632 1.00 0.00 C ATOM 243 O CYS A 20 -0.653 0.253 2.132 1.00 0.00 O ATOM 244 CB CYS A 20 0.108 -2.343 1.250 1.00 0.00 C ATOM 245 SG CYS A 20 -0.854 -2.028 -0.269 1.00 0.00 S ATOM 0 H CYS A 20 1.213 -2.195 3.463 1.00 0.00 H new ATOM 0 HA CYS A 20 1.902 -1.268 0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.632 -3.293 1.142 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.583 -2.453 2.086 1.00 0.00 H new ATOM 250 N ARG A 21 1.164 1.118 1.145 1.00 0.00 N ATOM 251 CA ARG A 21 0.643 2.470 1.163 1.00 0.00 C ATOM 252 C ARG A 21 -0.269 2.735 -0.024 1.00 0.00 C ATOM 253 O ARG A 21 0.153 2.638 -1.178 1.00 0.00 O ATOM 254 CB ARG A 21 1.786 3.485 1.159 1.00 0.00 C ATOM 255 CG ARG A 21 1.304 4.918 1.274 1.00 0.00 C ATOM 256 CD ARG A 21 2.377 5.919 0.868 1.00 0.00 C ATOM 257 NE ARG A 21 1.801 7.226 0.529 1.00 0.00 N ATOM 258 CZ ARG A 21 1.122 7.477 -0.599 1.00 0.00 C ATOM 259 NH1 ARG A 21 1.078 6.572 -1.572 1.00 0.00 N ATOM 260 NH2 ARG A 21 0.517 8.648 -0.772 1.00 0.00 N ATOM 0 H ARG A 21 2.093 1.025 0.734 1.00 0.00 H new ATOM 0 HA ARG A 21 0.060 2.579 2.078 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.462 3.267 1.986 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.361 3.373 0.240 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.424 5.055 0.645 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.996 5.115 2.301 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.092 6.037 1.683 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.930 5.532 0.012 1.00 0.00 H new ATOM 0 HE ARG A 21 1.925 7.990 1.193 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.563 5.681 -1.462 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.560 6.769 -2.428 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.568 9.361 -0.044 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.002 8.834 -1.632 1.00 0.00 H new ATOM 274 N PRO A 22 -1.525 3.111 0.249 1.00 0.00 N ATOM 275 CA PRO A 22 -2.493 3.436 -0.792 1.00 0.00 C ATOM 276 C PRO A 22 -2.104 4.724 -1.495 1.00 0.00 C ATOM 277 O PRO A 22 -1.379 5.543 -0.928 1.00 0.00 O ATOM 278 CB PRO A 22 -3.805 3.619 -0.038 1.00 0.00 C ATOM 279 CG PRO A 22 -3.407 3.960 1.358 1.00 0.00 C ATOM 280 CD PRO A 22 -2.085 3.281 1.601 1.00 0.00 C ATOM 0 HA PRO A 22 -2.554 2.666 -1.561 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.407 4.412 -0.481 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.406 2.710 -0.066 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.318 5.039 1.484 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.157 3.616 2.071 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.434 3.887 2.231 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.214 2.323 2.104 1.00 0.00 H new ATOM 288 N ASP A 23 -2.568 4.891 -2.720 1.00 0.00 N ATOM 289 CA ASP A 23 -2.251 6.079 -3.510 1.00 0.00 C ATOM 290 C ASP A 23 -2.617 7.351 -2.750 1.00 0.00 C ATOM 291 O ASP A 23 -1.762 8.207 -2.493 1.00 0.00 O ATOM 292 CB ASP A 23 -2.998 6.040 -4.842 1.00 0.00 C ATOM 293 CG ASP A 23 -2.529 7.112 -5.807 1.00 0.00 C ATOM 294 OD1 ASP A 23 -1.513 7.779 -5.515 1.00 0.00 O ATOM 295 OD2 ASP A 23 -3.169 7.271 -6.867 1.00 0.00 O ATOM 0 H ASP A 23 -3.169 4.218 -3.196 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.178 6.085 -3.699 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.864 5.060 -5.301 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.065 6.163 -4.659 1.00 0.00 H new ATOM 300 N GLY A 24 -3.880 7.460 -2.365 1.00 0.00 N ATOM 301 CA GLY A 24 -4.324 8.615 -1.628 1.00 0.00 C ATOM 302 C GLY A 24 -5.613 8.365 -0.877 1.00 0.00 C ATOM 303 O GLY A 24 -5.823 7.282 -0.329 1.00 0.00 O ATOM 0 H GLY A 24 -4.603 6.766 -2.552 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.548 8.911 -0.922 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.464 9.449 -2.316 1.00 0.00 H new ATOM 307 N VAL A 25 -6.474 9.367 -0.847 1.00 0.00 N ATOM 308 CA VAL A 25 -7.746 9.265 -0.152 1.00 0.00 C ATOM 309 C VAL A 25 -8.782 8.508 -0.974 1.00 0.00 C ATOM 310 O VAL A 25 -8.987 8.786 -2.153 1.00 0.00 O ATOM 311 CB VAL A 25 -8.300 10.657 0.229 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.439 11.294 1.308 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.385 11.569 -0.988 1.00 0.00 C ATOM 0 H VAL A 25 -6.314 10.267 -1.299 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.553 8.703 0.762 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.309 10.521 0.619 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.843 12.273 1.565 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.437 10.659 2.194 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.419 11.407 0.940 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.778 12.540 -0.688 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.391 11.697 -1.417 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.047 11.124 -1.731 1.00 0.00 H new ATOM 323 N GLY A 26 -9.430 7.550 -0.325 1.00 0.00 N ATOM 324 CA GLY A 26 -10.454 6.750 -0.974 1.00 0.00 C ATOM 325 C GLY A 26 -9.910 5.869 -2.080 1.00 0.00 C ATOM 326 O GLY A 26 -10.612 5.572 -3.045 1.00 0.00 O ATOM 0 H GLY A 26 -9.263 7.309 0.652 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.945 6.125 -0.228 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.216 7.411 -1.386 1.00 0.00 H new ATOM 330 N ILE A 27 -8.664 5.438 -1.942 1.00 0.00 N ATOM 331 CA ILE A 27 -8.050 4.579 -2.940 1.00 0.00 C ATOM 332 C ILE A 27 -7.395 3.385 -2.269 1.00 0.00 C ATOM 333 O ILE A 27 -6.673 3.531 -1.289 1.00 0.00 O ATOM 334 CB ILE A 27 -6.982 5.320 -3.773 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.503 6.684 -4.236 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.570 4.476 -4.973 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.480 7.504 -4.994 1.00 0.00 C ATOM 0 H ILE A 27 -8.062 5.669 -1.152 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.846 4.255 -3.610 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.109 5.484 -3.142 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.376 6.533 -4.871 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.836 7.250 -3.366 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.817 5.010 -5.552 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.157 3.528 -4.627 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.441 4.285 -5.600 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.922 8.456 -5.289 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.616 7.688 -4.356 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.164 6.960 -5.884 1.00 0.00 H new ATOM 349 N VAL A 28 -7.656 2.209 -2.808 1.00 0.00 N ATOM 350 CA VAL A 28 -7.094 0.974 -2.273 1.00 0.00 C ATOM 351 C VAL A 28 -5.780 0.634 -2.970 1.00 0.00 C ATOM 352 O VAL A 28 -4.879 0.048 -2.376 1.00 0.00 O ATOM 353 CB VAL A 28 -8.078 -0.209 -2.401 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.241 -0.038 -1.437 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.589 -0.338 -3.829 1.00 0.00 C ATOM 0 H VAL A 28 -8.257 2.078 -3.622 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.905 1.140 -1.212 1.00 0.00 H new ATOM 0 HB VAL A 28 -7.544 -1.124 -2.146 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.926 -0.880 -1.540 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.864 0.001 -0.415 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -9.769 0.888 -1.664 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.280 -1.178 -3.894 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.104 0.579 -4.115 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.749 -0.507 -4.502 1.00 0.00 H new ATOM 365 N ALA A 29 -5.678 1.015 -4.238 1.00 0.00 N ATOM 366 CA ALA A 29 -4.475 0.765 -5.016 1.00 0.00 C ATOM 367 C ALA A 29 -3.347 1.663 -4.538 1.00 0.00 C ATOM 368 O ALA A 29 -3.581 2.814 -4.172 1.00 0.00 O ATOM 369 CB ALA A 29 -4.742 0.988 -6.497 1.00 0.00 C ATOM 0 H ALA A 29 -6.417 1.499 -4.748 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.178 -0.274 -4.875 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.831 0.796 -7.064 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.527 0.310 -6.831 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.060 2.018 -6.658 1.00 0.00 H new ATOM 375 N GLY A 30 -2.133 1.140 -4.533 1.00 0.00 N ATOM 376 CA GLY A 30 -0.999 1.923 -4.092 1.00 0.00 C ATOM 377 C GLY A 30 0.316 1.218 -4.329 1.00 0.00 C ATOM 378 O GLY A 30 0.471 0.487 -5.310 1.00 0.00 O ATOM 0 H GLY A 30 -1.912 0.188 -4.826 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.995 2.879 -4.616 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.104 2.143 -3.030 1.00 0.00 H new ATOM 382 N VAL A 31 1.265 1.431 -3.436 1.00 0.00 N ATOM 383 CA VAL A 31 2.571 0.812 -3.549 1.00 0.00 C ATOM 384 C VAL A 31 3.208 0.649 -2.171 1.00 0.00 C ATOM 385 O VAL A 31 3.047 1.506 -1.299 1.00 0.00 O ATOM 386 CB VAL A 31 3.501 1.635 -4.479 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.773 3.019 -3.906 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.804 0.895 -4.745 1.00 0.00 C ATOM 0 H VAL A 31 1.153 2.032 -2.620 1.00 0.00 H new ATOM 0 HA VAL A 31 2.437 -0.175 -3.991 1.00 0.00 H new ATOM 0 HB VAL A 31 2.984 1.763 -5.430 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.428 3.570 -4.581 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.832 3.557 -3.793 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.255 2.922 -2.933 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.436 1.495 -5.399 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.322 0.719 -3.802 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.589 -0.060 -5.224 1.00 0.00 H new ATOM 398 N CYS A 32 3.924 -0.448 -1.977 1.00 0.00 N ATOM 399 CA CYS A 32 4.590 -0.707 -0.708 1.00 0.00 C ATOM 400 C CYS A 32 5.697 0.319 -0.497 1.00 0.00 C ATOM 401 O CYS A 32 6.409 0.668 -1.442 1.00 0.00 O ATOM 402 CB CYS A 32 5.192 -2.112 -0.698 1.00 0.00 C ATOM 403 SG CYS A 32 4.125 -3.391 -1.437 1.00 0.00 S ATOM 0 H CYS A 32 4.059 -1.173 -2.681 1.00 0.00 H new ATOM 0 HA CYS A 32 3.857 -0.632 0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.140 -2.092 -1.235 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.415 -2.392 0.332 1.00 0.00 H new ATOM 408 N VAL A 33 5.842 0.809 0.725 1.00 0.00 N ATOM 409 CA VAL A 33 6.872 1.796 1.019 1.00 0.00 C ATOM 410 C VAL A 33 8.262 1.161 1.008 1.00 0.00 C ATOM 411 O VAL A 33 9.247 1.882 1.256 1.00 0.00 O ATOM 412 CB VAL A 33 6.634 2.503 2.370 1.00 0.00 C ATOM 413 CG1 VAL A 33 5.363 3.334 2.318 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.572 1.498 3.510 1.00 0.00 C ATOM 415 OXT VAL A 33 8.373 -0.054 0.714 1.00 0.00 O ATOM 0 H VAL A 33 5.266 0.543 1.523 1.00 0.00 H new ATOM 0 HA VAL A 33 6.815 2.547 0.231 1.00 0.00 H new ATOM 0 HB VAL A 33 7.476 3.169 2.557 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.210 3.826 3.279 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.452 4.087 1.535 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.513 2.686 2.103 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.404 2.024 4.450 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.755 0.798 3.334 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.513 0.951 3.564 1.00 0.00 H new