USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 139 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 14 SER OG : rot -61:sc= -0.277 USER MOD Set 1.2: A 20 ASN : amide:sc= 1.82 K(o=1.5,f=-1.4) USER MOD Single : A 6 LYS NZ :NH3+ -142:sc= 1.27 (180deg=0.702) USER MOD Single : A 9 THR OG1 : rot -65:sc= 1.49 USER MOD Single : A 16 LYS NZ :NH3+ 165:sc= 2.36 (180deg=2.2) USER MOD Single : A 25 ASN : amide:sc= 0.0768 K(o=0.077,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 45 N ALA A 4 -7.183 -4.154 1.521 1.00 0.00 N ATOM 46 CA ALA A 4 -5.923 -4.640 0.983 1.00 0.00 C ATOM 47 C ALA A 4 -5.630 -3.970 -0.360 1.00 0.00 C ATOM 48 O ALA A 4 -5.720 -4.619 -1.407 1.00 0.00 O ATOM 49 CB ALA A 4 -6.005 -6.167 0.863 1.00 0.00 C ATOM 0 HA ALA A 4 -5.097 -4.387 1.648 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.068 -6.551 0.461 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.182 -6.600 1.847 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.824 -6.436 0.196 1.00 0.00 H new ATOM 55 N ILE A 5 -5.282 -2.680 -0.329 1.00 0.00 N ATOM 56 CA ILE A 5 -4.863 -1.889 -1.483 1.00 0.00 C ATOM 57 C ILE A 5 -3.412 -2.258 -1.809 1.00 0.00 C ATOM 58 O ILE A 5 -2.526 -2.024 -0.990 1.00 0.00 O ATOM 59 CB ILE A 5 -5.014 -0.385 -1.169 1.00 0.00 C ATOM 60 CG1 ILE A 5 -6.493 -0.046 -0.898 1.00 0.00 C ATOM 61 CG2 ILE A 5 -4.472 0.470 -2.326 1.00 0.00 C ATOM 62 CD1 ILE A 5 -6.701 1.389 -0.410 1.00 0.00 C ATOM 0 H ILE A 5 -5.286 -2.140 0.536 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.488 -2.102 -2.350 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.431 -0.158 -0.276 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.068 -0.200 -1.811 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.887 -0.737 -0.153 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.588 1.526 -2.083 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.416 0.247 -2.479 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.027 0.244 -3.237 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.763 1.564 -0.238 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.153 1.540 0.520 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.336 2.086 -1.164 1.00 0.00 H new ATOM 73 N LYS A 6 -3.173 -2.856 -2.982 1.00 0.00 N ATOM 74 CA LYS A 6 -1.900 -3.487 -3.328 1.00 0.00 C ATOM 75 C LYS A 6 -0.768 -2.461 -3.436 1.00 0.00 C ATOM 76 O LYS A 6 -0.987 -1.326 -3.870 1.00 0.00 O ATOM 77 CB LYS A 6 -2.031 -4.299 -4.630 1.00 0.00 C ATOM 78 CG LYS A 6 -2.657 -5.693 -4.444 1.00 0.00 C ATOM 79 CD LYS A 6 -4.026 -5.614 -3.765 1.00 0.00 C ATOM 80 CE LYS A 6 -4.740 -6.961 -3.629 1.00 0.00 C ATOM 81 NZ LYS A 6 -6.049 -6.782 -2.966 1.00 0.00 N ATOM 0 H LYS A 6 -3.869 -2.914 -3.725 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.642 -4.171 -2.519 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.636 -3.733 -5.339 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.042 -4.413 -5.075 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.760 -6.178 -5.415 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.990 -6.314 -3.846 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.902 -5.180 -2.773 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.662 -4.935 -4.333 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.881 -7.407 -4.614 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.124 -7.651 -3.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.227 -7.583 -2.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.043 -5.898 -2.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.799 -6.739 -3.685 1.00 0.00 H new ATOM 91 N CYS A 7 0.442 -2.879 -3.056 1.00 0.00 N ATOM 92 CA CYS A 7 1.647 -2.063 -3.017 1.00 0.00 C ATOM 93 C CYS A 7 2.860 -2.969 -3.198 1.00 0.00 C ATOM 94 O CYS A 7 2.988 -3.940 -2.452 1.00 0.00 O ATOM 95 CB CYS A 7 1.702 -1.373 -1.659 1.00 0.00 C ATOM 96 SG CYS A 7 3.082 -0.244 -1.402 1.00 0.00 S ATOM 0 H CYS A 7 0.610 -3.839 -2.755 1.00 0.00 H new ATOM 0 HA CYS A 7 1.643 -1.316 -3.811 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.774 -0.819 -1.517 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.737 -2.140 -0.885 1.00 0.00 H new ATOM 100 N ALA A 8 3.722 -2.680 -4.179 1.00 0.00 N ATOM 101 CA ALA A 8 4.949 -3.431 -4.423 1.00 0.00 C ATOM 102 C ALA A 8 6.155 -2.550 -4.104 1.00 0.00 C ATOM 103 O ALA A 8 7.047 -2.944 -3.360 1.00 0.00 O ATOM 104 CB ALA A 8 4.973 -3.894 -5.883 1.00 0.00 C ATOM 0 H ALA A 8 3.582 -1.908 -4.831 1.00 0.00 H new ATOM 0 HA ALA A 8 4.989 -4.310 -3.780 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.888 -4.456 -6.072 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.110 -4.530 -6.077 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.939 -3.025 -6.541 1.00 0.00 H new ATOM 110 N THR A 9 6.168 -1.351 -4.679 1.00 0.00 N ATOM 111 CA THR A 9 7.176 -0.323 -4.464 1.00 0.00 C ATOM 112 C THR A 9 6.702 0.587 -3.332 1.00 0.00 C ATOM 113 O THR A 9 5.503 0.655 -3.091 1.00 0.00 O ATOM 114 CB THR A 9 7.320 0.473 -5.768 1.00 0.00 C ATOM 115 OG1 THR A 9 6.076 1.036 -6.157 1.00 0.00 O ATOM 116 CG2 THR A 9 7.836 -0.412 -6.907 1.00 0.00 C ATOM 0 H THR A 9 5.444 -1.059 -5.336 1.00 0.00 H new ATOM 0 HA THR A 9 8.139 -0.755 -4.192 1.00 0.00 H new ATOM 0 HB THR A 9 8.040 1.269 -5.577 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.443 0.318 -6.368 1.00 0.00 H new ATOM 0 HG21 THR A 9 7.927 0.182 -7.817 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.812 -0.817 -6.639 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.137 -1.231 -7.077 1.00 0.00 H new ATOM 124 N ASP A 10 7.572 1.344 -2.654 1.00 0.00 N ATOM 125 CA ASP A 10 7.049 2.404 -1.796 1.00 0.00 C ATOM 126 C ASP A 10 6.272 3.390 -2.682 1.00 0.00 C ATOM 127 O ASP A 10 5.139 3.747 -2.369 1.00 0.00 O ATOM 128 CB ASP A 10 8.156 3.066 -0.962 1.00 0.00 C ATOM 129 CG ASP A 10 8.896 4.146 -1.727 1.00 0.00 C ATOM 130 OD1 ASP A 10 9.344 3.815 -2.848 1.00 0.00 O ATOM 131 OD2 ASP A 10 8.931 5.282 -1.203 1.00 0.00 O ATOM 0 H ASP A 10 8.587 1.250 -2.679 1.00 0.00 H new ATOM 0 HA ASP A 10 6.365 1.990 -1.055 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.718 3.498 -0.062 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.866 2.305 -0.637 1.00 0.00 H new ATOM 135 N ALA A 11 6.866 3.747 -3.827 1.00 0.00 N ATOM 136 CA ALA A 11 6.307 4.565 -4.899 1.00 0.00 C ATOM 137 C ALA A 11 4.817 4.313 -5.154 1.00 0.00 C ATOM 138 O ALA A 11 4.065 5.276 -5.272 1.00 0.00 O ATOM 139 CB ALA A 11 7.130 4.384 -6.177 1.00 0.00 C ATOM 0 H ALA A 11 7.818 3.448 -4.039 1.00 0.00 H new ATOM 0 HA ALA A 11 6.371 5.602 -4.571 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.707 4.998 -6.972 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.160 4.689 -5.993 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.110 3.336 -6.477 1.00 0.00 H new ATOM 145 N ASP A 12 4.375 3.049 -5.233 1.00 0.00 N ATOM 146 CA ASP A 12 2.955 2.686 -5.290 1.00 0.00 C ATOM 147 C ASP A 12 2.155 3.551 -4.318 1.00 0.00 C ATOM 148 O ASP A 12 1.220 4.264 -4.682 1.00 0.00 O ATOM 149 CB ASP A 12 2.747 1.232 -4.821 1.00 0.00 C ATOM 150 CG ASP A 12 2.848 0.175 -5.894 1.00 0.00 C ATOM 151 OD1 ASP A 12 1.803 -0.002 -6.559 1.00 0.00 O ATOM 152 OD2 ASP A 12 3.896 -0.509 -5.932 1.00 0.00 O ATOM 0 H ASP A 12 5.001 2.244 -5.259 1.00 0.00 H new ATOM 0 HA ASP A 12 2.629 2.822 -6.321 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.484 1.010 -4.049 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.764 1.157 -4.355 1.00 0.00 H new ATOM 156 N CYS A 13 2.496 3.378 -3.047 1.00 0.00 N ATOM 157 CA CYS A 13 1.751 3.917 -1.932 1.00 0.00 C ATOM 158 C CYS A 13 2.028 5.407 -1.830 1.00 0.00 C ATOM 159 O CYS A 13 1.082 6.181 -1.737 1.00 0.00 O ATOM 160 CB CYS A 13 2.105 3.123 -0.681 1.00 0.00 C ATOM 161 SG CYS A 13 1.125 3.474 0.783 1.00 0.00 S ATOM 0 H CYS A 13 3.319 2.846 -2.764 1.00 0.00 H new ATOM 0 HA CYS A 13 0.674 3.817 -2.067 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.011 2.062 -0.910 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.153 3.306 -0.444 1.00 0.00 H new ATOM 165 N SER A 14 3.292 5.817 -1.989 1.00 0.00 N ATOM 166 CA SER A 14 3.732 7.200 -2.160 1.00 0.00 C ATOM 167 C SER A 14 3.328 7.748 -3.540 1.00 0.00 C ATOM 168 O SER A 14 4.155 8.247 -4.301 1.00 0.00 O ATOM 169 CB SER A 14 5.254 7.266 -1.959 1.00 0.00 C ATOM 170 OG SER A 14 5.677 8.613 -1.861 1.00 0.00 O ATOM 0 H SER A 14 4.071 5.159 -2.002 1.00 0.00 H new ATOM 0 HA SER A 14 3.242 7.828 -1.416 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.533 6.723 -1.056 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.760 6.778 -2.792 1.00 0.00 H new ATOM 0 HG SER A 14 5.457 9.086 -2.691 1.00 0.00 H new ATOM 175 N ARG A 15 2.036 7.659 -3.857 1.00 0.00 N ATOM 176 CA ARG A 15 1.408 8.068 -5.106 1.00 0.00 C ATOM 177 C ARG A 15 -0.087 7.820 -4.942 1.00 0.00 C ATOM 178 O ARG A 15 -0.893 8.722 -5.151 1.00 0.00 O ATOM 179 CB ARG A 15 2.003 7.309 -6.306 1.00 0.00 C ATOM 180 CG ARG A 15 1.525 7.810 -7.676 1.00 0.00 C ATOM 181 CD ARG A 15 0.185 7.196 -8.111 1.00 0.00 C ATOM 182 NE ARG A 15 -0.036 7.358 -9.557 1.00 0.00 N ATOM 183 CZ ARG A 15 0.556 6.628 -10.519 1.00 0.00 C ATOM 184 NH1 ARG A 15 1.444 5.684 -10.185 1.00 0.00 N ATOM 185 NH2 ARG A 15 0.262 6.847 -11.806 1.00 0.00 N ATOM 0 H ARG A 15 1.358 7.272 -3.201 1.00 0.00 H new ATOM 0 HA ARG A 15 1.592 9.122 -5.315 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.090 7.384 -6.265 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.753 6.252 -6.212 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.427 8.895 -7.645 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.283 7.580 -8.425 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.169 6.137 -7.855 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.629 7.669 -7.562 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.691 8.082 -9.853 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.670 5.520 -9.204 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.895 5.128 -10.912 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.412 7.569 -12.059 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.712 6.292 -12.534 1.00 0.00 H new ATOM 196 N LYS A 16 -0.461 6.605 -4.526 1.00 0.00 N ATOM 197 CA LYS A 16 -1.833 6.305 -4.131 1.00 0.00 C ATOM 198 C LYS A 16 -2.260 7.103 -2.887 1.00 0.00 C ATOM 199 O LYS A 16 -3.450 7.359 -2.717 1.00 0.00 O ATOM 200 CB LYS A 16 -2.016 4.784 -3.969 1.00 0.00 C ATOM 201 CG LYS A 16 -2.167 4.130 -5.356 1.00 0.00 C ATOM 202 CD LYS A 16 -2.160 2.590 -5.352 1.00 0.00 C ATOM 203 CE LYS A 16 -0.723 2.037 -5.337 1.00 0.00 C ATOM 204 NZ LYS A 16 -0.630 0.603 -5.691 1.00 0.00 N ATOM 0 H LYS A 16 0.176 5.811 -4.456 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.505 6.630 -4.925 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.159 4.358 -3.447 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.896 4.576 -3.360 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.100 4.473 -5.804 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.358 4.481 -5.997 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.702 2.224 -4.480 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.685 2.220 -6.232 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.115 2.614 -6.034 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.297 2.185 -4.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.358 0.362 -5.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.959 0.026 -4.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.224 0.412 -6.523 1.00 0.00 H new ATOM 214 N CYS A 17 -1.322 7.501 -2.016 1.00 0.00 N ATOM 215 CA CYS A 17 -1.598 8.244 -0.790 1.00 0.00 C ATOM 216 C CYS A 17 -0.372 9.088 -0.389 1.00 0.00 C ATOM 217 O CYS A 17 0.752 8.604 -0.493 1.00 0.00 O ATOM 218 CB CYS A 17 -1.992 7.239 0.293 1.00 0.00 C ATOM 219 SG CYS A 17 -2.038 7.851 1.989 1.00 0.00 S ATOM 0 H CYS A 17 -0.330 7.308 -2.152 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.421 8.944 -0.936 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.977 6.843 0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.293 6.403 0.252 1.00 0.00 H new ATOM 223 N PRO A 18 -0.539 10.366 -0.004 1.00 0.00 N ATOM 224 CA PRO A 18 0.582 11.272 0.223 1.00 0.00 C ATOM 225 C PRO A 18 1.288 11.002 1.559 1.00 0.00 C ATOM 226 O PRO A 18 0.775 10.277 2.406 1.00 0.00 O ATOM 227 CB PRO A 18 -0.032 12.676 0.190 1.00 0.00 C ATOM 228 CG PRO A 18 -1.446 12.438 0.718 1.00 0.00 C ATOM 229 CD PRO A 18 -1.802 11.076 0.123 1.00 0.00 C ATOM 0 HA PRO A 18 1.356 11.142 -0.534 1.00 0.00 H new ATOM 0 HB2 PRO A 18 0.522 13.375 0.817 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -0.041 13.090 -0.818 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.474 12.424 1.808 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -2.136 13.216 0.391 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.494 10.534 0.768 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.290 11.186 -0.846 1.00 0.00 H new ATOM 234 N GLY A 19 2.460 11.624 1.748 1.00 0.00 N ATOM 235 CA GLY A 19 3.260 11.548 2.972 1.00 0.00 C ATOM 236 C GLY A 19 4.260 10.386 2.950 1.00 0.00 C ATOM 237 O GLY A 19 4.615 9.851 3.995 1.00 0.00 O ATOM 0 H GLY A 19 2.887 12.210 1.031 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.800 12.485 3.108 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.596 11.436 3.829 1.00 0.00 H new ATOM 241 N ASN A 20 4.687 9.990 1.748 1.00 0.00 N ATOM 242 CA ASN A 20 5.497 8.808 1.449 1.00 0.00 C ATOM 243 C ASN A 20 5.257 7.586 2.350 1.00 0.00 C ATOM 244 O ASN A 20 6.219 6.994 2.846 1.00 0.00 O ATOM 245 CB ASN A 20 6.986 9.179 1.325 1.00 0.00 C ATOM 246 CG ASN A 20 7.729 8.266 0.343 1.00 0.00 C ATOM 247 OD1 ASN A 20 8.145 8.722 -0.719 1.00 0.00 O ATOM 248 ND2 ASN A 20 7.865 6.980 0.644 1.00 0.00 N ATOM 0 H ASN A 20 4.462 10.520 0.906 1.00 0.00 H new ATOM 0 HA ASN A 20 5.144 8.461 0.478 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.075 10.214 0.995 1.00 0.00 H new ATOM 0 HB3 ASN A 20 7.458 9.116 2.306 1.00 0.00 H new ATOM 0 HD21 ASN A 20 8.323 6.348 -0.013 1.00 0.00 H new ATOM 0 HD22 ASN A 20 7.512 6.624 1.532 1.00 0.00 H new ATOM 254 N PRO A 21 4.002 7.143 2.531 1.00 0.00 N ATOM 255 CA PRO A 21 3.716 5.894 3.212 1.00 0.00 C ATOM 256 C PRO A 21 4.327 4.724 2.426 1.00 0.00 C ATOM 257 O PRO A 21 4.241 4.716 1.198 1.00 0.00 O ATOM 258 CB PRO A 21 2.188 5.800 3.258 1.00 0.00 C ATOM 259 CG PRO A 21 1.739 6.639 2.059 1.00 0.00 C ATOM 260 CD PRO A 21 2.777 7.748 2.039 1.00 0.00 C ATOM 0 HA PRO A 21 4.141 5.854 4.215 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.847 4.768 3.175 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.790 6.193 4.194 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.741 6.062 1.134 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.729 7.028 2.189 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.911 8.142 1.031 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.471 8.583 2.669 1.00 0.00 H new ATOM 265 N PRO A 22 4.954 3.745 3.098 1.00 0.00 N ATOM 266 CA PRO A 22 5.555 2.590 2.448 1.00 0.00 C ATOM 267 C PRO A 22 4.513 1.491 2.207 1.00 0.00 C ATOM 268 O PRO A 22 3.337 1.631 2.554 1.00 0.00 O ATOM 269 CB PRO A 22 6.624 2.122 3.443 1.00 0.00 C ATOM 270 CG PRO A 22 5.968 2.416 4.793 1.00 0.00 C ATOM 271 CD PRO A 22 5.231 3.730 4.525 1.00 0.00 C ATOM 0 HA PRO A 22 5.968 2.828 1.468 1.00 0.00 H new ATOM 0 HB2 PRO A 22 6.853 1.063 3.325 1.00 0.00 H new ATOM 0 HB3 PRO A 22 7.560 2.666 3.319 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.285 1.622 5.094 1.00 0.00 H new ATOM 0 HG3 PRO A 22 6.706 2.520 5.589 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.309 3.786 5.103 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.841 4.586 4.814 1.00 0.00 H new ATOM 276 N CYS A 23 4.958 0.352 1.669 1.00 0.00 N ATOM 277 CA CYS A 23 4.155 -0.860 1.704 1.00 0.00 C ATOM 278 C CYS A 23 4.277 -1.487 3.087 1.00 0.00 C ATOM 279 O CYS A 23 5.379 -1.822 3.517 1.00 0.00 O ATOM 280 CB CYS A 23 4.610 -1.909 0.678 1.00 0.00 C ATOM 281 SG CYS A 23 4.769 -1.404 -1.043 1.00 0.00 S ATOM 0 H CYS A 23 5.863 0.250 1.209 1.00 0.00 H new ATOM 0 HA CYS A 23 3.131 -0.572 1.466 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.577 -2.294 1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.906 -2.740 0.717 1.00 0.00 H new ATOM 285 N ARG A 24 3.151 -1.772 3.737 1.00 0.00 N ATOM 286 CA ARG A 24 3.089 -2.913 4.632 1.00 0.00 C ATOM 287 C ARG A 24 3.176 -4.157 3.742 1.00 0.00 C ATOM 288 O ARG A 24 2.149 -4.737 3.392 1.00 0.00 O ATOM 289 CB ARG A 24 1.803 -2.859 5.469 1.00 0.00 C ATOM 290 CG ARG A 24 1.765 -4.007 6.491 1.00 0.00 C ATOM 291 CD ARG A 24 0.542 -3.888 7.403 1.00 0.00 C ATOM 292 NE ARG A 24 0.500 -5.003 8.364 1.00 0.00 N ATOM 293 CZ ARG A 24 -0.416 -5.150 9.334 1.00 0.00 C ATOM 294 NH1 ARG A 24 -1.385 -4.239 9.478 1.00 0.00 N ATOM 295 NH2 ARG A 24 -0.360 -6.206 10.155 1.00 0.00 N ATOM 0 H ARG A 24 2.286 -1.236 3.660 1.00 0.00 H new ATOM 0 HA ARG A 24 3.906 -2.923 5.354 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.742 -1.902 5.988 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.935 -2.922 4.813 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.742 -4.963 5.969 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.674 -3.994 7.092 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.573 -2.940 7.940 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.367 -3.885 6.802 1.00 0.00 H new ATOM 0 HE ARG A 24 1.223 -5.719 8.287 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.426 -3.435 8.851 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.082 -4.348 10.214 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.379 -6.900 10.044 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.057 -6.317 10.892 1.00 0.00 H new ATOM 306 N ASN A 25 4.410 -4.500 3.346 1.00 0.00 N ATOM 307 CA ASN A 25 4.836 -5.642 2.538 1.00 0.00 C ATOM 308 C ASN A 25 3.689 -6.323 1.788 1.00 0.00 C ATOM 309 O ASN A 25 3.261 -7.413 2.169 1.00 0.00 O ATOM 310 CB ASN A 25 5.601 -6.652 3.410 1.00 0.00 C ATOM 311 CG ASN A 25 6.901 -6.090 3.983 1.00 0.00 C ATOM 312 OD1 ASN A 25 7.084 -4.879 4.076 1.00 0.00 O ATOM 313 ND2 ASN A 25 7.821 -6.963 4.381 1.00 0.00 N ATOM 0 H ASN A 25 5.210 -3.926 3.612 1.00 0.00 H new ATOM 0 HA ASN A 25 5.501 -5.250 1.768 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.959 -6.973 4.230 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.826 -7.538 2.816 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.702 -6.632 4.774 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.646 -7.964 4.294 1.00 0.00 H new ATOM 319 N GLY A 26 3.199 -5.680 0.725 1.00 0.00 N ATOM 320 CA GLY A 26 2.080 -6.167 -0.064 1.00 0.00 C ATOM 321 C GLY A 26 0.985 -5.113 -0.185 1.00 0.00 C ATOM 322 O GLY A 26 0.376 -4.996 -1.251 1.00 0.00 O ATOM 0 H GLY A 26 3.578 -4.795 0.389 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.428 -6.448 -1.058 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.672 -7.067 0.397 1.00 0.00 H new ATOM 326 N PHE A 27 0.717 -4.359 0.892 1.00 0.00 N ATOM 327 CA PHE A 27 -0.399 -3.416 0.945 1.00 0.00 C ATOM 328 C PHE A 27 0.062 -2.013 1.334 1.00 0.00 C ATOM 329 O PHE A 27 0.963 -1.862 2.150 1.00 0.00 O ATOM 330 CB PHE A 27 -1.478 -3.924 1.909 1.00 0.00 C ATOM 331 CG PHE A 27 -1.901 -5.362 1.671 1.00 0.00 C ATOM 332 CD1 PHE A 27 -2.286 -5.777 0.383 1.00 0.00 C ATOM 333 CD2 PHE A 27 -1.764 -6.316 2.696 1.00 0.00 C ATOM 334 CE1 PHE A 27 -2.451 -7.144 0.100 1.00 0.00 C ATOM 335 CE2 PHE A 27 -1.993 -7.677 2.428 1.00 0.00 C ATOM 336 CZ PHE A 27 -2.323 -8.093 1.128 1.00 0.00 C ATOM 0 H PHE A 27 1.271 -4.389 1.748 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.826 -3.348 -0.056 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -1.109 -3.830 2.930 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.354 -3.281 1.826 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.455 -5.043 -0.391 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.482 -6.002 3.690 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.676 -7.464 -0.907 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.915 -8.404 3.223 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.478 -9.141 0.919 1.00 0.00 H new ATOM 345 N CYS A 28 -0.547 -0.981 0.748 1.00 0.00 N ATOM 346 CA CYS A 28 -0.162 0.414 0.951 1.00 0.00 C ATOM 347 C CYS A 28 -0.465 0.876 2.376 1.00 0.00 C ATOM 348 O CYS A 28 -1.630 0.935 2.770 1.00 0.00 O ATOM 349 CB CYS A 28 -0.888 1.291 -0.077 1.00 0.00 C ATOM 350 SG CYS A 28 -0.836 3.076 0.223 1.00 0.00 S ATOM 0 H CYS A 28 -1.334 -1.094 0.109 1.00 0.00 H new ATOM 0 HA CYS A 28 0.915 0.507 0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.459 1.095 -1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.932 0.980 -0.118 1.00 0.00 H new ATOM 354 N ALA A 29 0.563 1.226 3.158 1.00 0.00 N ATOM 355 CA ALA A 29 0.395 1.644 4.545 1.00 0.00 C ATOM 356 C ALA A 29 -0.042 3.111 4.629 1.00 0.00 C ATOM 357 O ALA A 29 0.607 3.919 5.293 1.00 0.00 O ATOM 358 CB ALA A 29 1.695 1.396 5.316 1.00 0.00 C ATOM 0 H ALA A 29 1.533 1.226 2.842 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.397 1.051 5.003 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.569 1.709 6.353 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.940 0.334 5.285 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.503 1.968 4.860 1.00 0.00 H new ATOM 364 N CYS A 30 -1.155 3.463 3.977 1.00 0.00 N ATOM 365 CA CYS A 30 -1.713 4.813 4.014 1.00 0.00 C ATOM 366 C CYS A 30 -2.314 5.099 5.394 1.00 0.00 C ATOM 367 O CYS A 30 -3.527 5.095 5.577 1.00 0.00 O ATOM 368 CB CYS A 30 -2.768 4.983 2.921 1.00 0.00 C ATOM 369 SG CYS A 30 -3.503 6.637 2.842 1.00 0.00 S ATOM 0 H CYS A 30 -1.695 2.813 3.406 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.912 5.529 3.831 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.315 4.754 1.957 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.561 4.253 3.082 1.00 0.00 H new