USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 159 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 13 SER OG : rot -76:sc= 0.601 USER MOD Set 1.2: A 15 SER OG : rot -41:sc= -0.06 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0825 K(o=-0.082,f=-1.5) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.301 K(o=-0.3,f=-1) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -137:sc= -1.2 (180deg=-3.68!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 8 -9.258 0.280 -7.367 1.00 0.00 N ATOM 2 CA ASP A 8 -9.174 0.480 -5.930 1.00 0.00 C ATOM 3 C ASP A 8 -7.721 0.317 -5.481 1.00 0.00 C ATOM 4 O ASP A 8 -7.060 -0.653 -5.846 1.00 0.00 O ATOM 5 CB ASP A 8 -10.021 -0.550 -5.179 1.00 0.00 C ATOM 6 CG ASP A 8 -10.873 0.017 -4.044 1.00 0.00 C ATOM 7 OD1 ASP A 8 -11.334 1.169 -4.200 1.00 0.00 O ATOM 8 OD2 ASP A 8 -11.046 -0.713 -3.044 1.00 0.00 O ATOM 0 HA ASP A 8 -9.544 1.481 -5.707 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.678 -1.047 -5.893 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.359 -1.313 -4.770 1.00 0.00 H new ATOM 13 N PRO A 9 -7.254 1.308 -4.675 1.00 0.00 N ATOM 14 CA PRO A 9 -5.892 1.284 -4.172 1.00 0.00 C ATOM 15 C PRO A 9 -5.738 0.252 -3.052 1.00 0.00 C ATOM 16 O PRO A 9 -6.730 -0.253 -2.529 1.00 0.00 O ATOM 17 CB PRO A 9 -5.617 2.705 -3.711 1.00 0.00 C ATOM 18 CG PRO A 9 -6.978 3.360 -3.542 1.00 0.00 C ATOM 19 CD PRO A 9 -8.009 2.472 -4.222 1.00 0.00 C ATOM 0 HA PRO A 9 -5.170 0.978 -4.929 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.062 2.711 -2.773 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.013 3.243 -4.442 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.215 3.480 -2.485 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.980 4.356 -3.985 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.802 2.185 -3.531 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.484 2.985 -5.058 1.00 0.00 H new ATOM 27 N CYS A 10 -4.487 -0.029 -2.717 1.00 0.00 N ATOM 28 CA CYS A 10 -4.192 -0.991 -1.668 1.00 0.00 C ATOM 29 C CYS A 10 -4.427 -0.316 -0.317 1.00 0.00 C ATOM 30 O CYS A 10 -4.245 0.894 -0.183 1.00 0.00 O ATOM 31 CB CYS A 10 -2.770 -1.543 -1.791 1.00 0.00 C ATOM 32 SG CYS A 10 -2.202 -2.525 -0.357 1.00 0.00 S ATOM 0 H CYS A 10 -3.667 0.392 -3.153 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.855 -1.851 -1.763 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.713 -2.164 -2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.083 -0.709 -1.938 1.00 0.00 H new ATOM 37 N GLU A 11 -4.828 -1.125 0.652 1.00 0.00 N ATOM 38 CA GLU A 11 -5.091 -0.621 1.989 1.00 0.00 C ATOM 39 C GLU A 11 -3.779 -0.454 2.760 1.00 0.00 C ATOM 40 O GLU A 11 -3.540 -1.090 3.784 1.00 0.00 O ATOM 41 CB GLU A 11 -6.056 -1.538 2.742 1.00 0.00 C ATOM 42 CG GLU A 11 -7.460 -1.470 2.140 1.00 0.00 C ATOM 43 CD GLU A 11 -7.791 -2.753 1.375 1.00 0.00 C ATOM 44 OE1 GLU A 11 -7.983 -3.785 2.053 1.00 0.00 O ATOM 45 OE2 GLU A 11 -7.847 -2.674 0.128 1.00 0.00 O ATOM 0 H GLU A 11 -4.977 -2.128 0.538 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.566 0.356 1.901 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.691 -2.564 2.706 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.093 -1.249 3.792 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -8.192 -1.316 2.932 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.531 -0.614 1.469 1.00 0.00 H new ATOM 52 N CYS A 12 -2.924 0.427 2.235 1.00 0.00 N ATOM 53 CA CYS A 12 -1.638 0.706 2.843 1.00 0.00 C ATOM 54 C CYS A 12 -1.846 1.239 4.253 1.00 0.00 C ATOM 55 O CYS A 12 -1.421 0.582 5.203 1.00 0.00 O ATOM 56 CB CYS A 12 -0.880 1.715 1.987 1.00 0.00 C ATOM 57 SG CYS A 12 -0.825 1.107 0.282 1.00 0.00 S ATOM 0 H CYS A 12 -3.109 0.958 1.384 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.050 -0.209 2.903 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.371 2.687 2.026 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.131 1.853 2.372 1.00 0.00 H new ATOM 62 N SER A 13 -2.480 2.397 4.365 1.00 0.00 N ATOM 63 CA SER A 13 -2.727 2.993 5.666 1.00 0.00 C ATOM 64 C SER A 13 -4.143 2.651 6.138 1.00 0.00 C ATOM 65 O SER A 13 -4.514 2.956 7.270 1.00 0.00 O ATOM 66 CB SER A 13 -2.535 4.509 5.624 1.00 0.00 C ATOM 67 OG SER A 13 -3.324 5.120 4.607 1.00 0.00 O ATOM 0 H SER A 13 -2.830 2.939 3.575 1.00 0.00 H new ATOM 0 HA SER A 13 -2.005 2.582 6.372 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.799 4.935 6.592 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.483 4.736 5.452 1.00 0.00 H new ATOM 0 HG SER A 13 -2.909 4.965 3.733 1.00 0.00 H new ATOM 73 N LYS A 14 -4.893 2.022 5.246 1.00 0.00 N ATOM 74 CA LYS A 14 -6.259 1.636 5.556 1.00 0.00 C ATOM 75 C LYS A 14 -7.194 2.813 5.277 1.00 0.00 C ATOM 76 O LYS A 14 -8.158 2.681 4.524 1.00 0.00 O ATOM 77 CB LYS A 14 -6.353 1.103 6.988 1.00 0.00 C ATOM 78 CG LYS A 14 -7.560 0.176 7.150 1.00 0.00 C ATOM 79 CD LYS A 14 -8.654 0.842 7.986 1.00 0.00 C ATOM 80 CE LYS A 14 -8.467 0.539 9.474 1.00 0.00 C ATOM 81 NZ LYS A 14 -9.594 -0.273 9.983 1.00 0.00 N ATOM 0 H LYS A 14 -4.581 1.770 4.308 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.578 0.816 4.912 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.440 0.564 7.240 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.434 1.937 7.686 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.956 -0.086 6.169 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.248 -0.753 7.627 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.634 1.920 7.825 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.632 0.489 7.659 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.529 0.006 9.628 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.400 1.471 10.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.451 -0.470 10.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.484 0.249 9.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.640 -1.170 9.459 1.00 0.00 H new ATOM 95 N SER A 15 -6.877 3.940 5.899 1.00 0.00 N ATOM 96 CA SER A 15 -7.676 5.140 5.726 1.00 0.00 C ATOM 97 C SER A 15 -8.148 5.253 4.275 1.00 0.00 C ATOM 98 O SER A 15 -9.226 5.779 4.008 1.00 0.00 O ATOM 99 CB SER A 15 -6.888 6.390 6.125 1.00 0.00 C ATOM 100 OG SER A 15 -5.593 6.415 5.532 1.00 0.00 O ATOM 0 H SER A 15 -6.077 4.046 6.523 1.00 0.00 H new ATOM 0 HA SER A 15 -8.545 5.066 6.379 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.442 7.279 5.824 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.791 6.427 7.210 1.00 0.00 H new ATOM 0 HG SER A 15 -5.204 5.516 5.557 1.00 0.00 H new ATOM 106 N GLY A 16 -7.317 4.747 3.375 1.00 0.00 N ATOM 107 CA GLY A 16 -7.634 4.783 1.959 1.00 0.00 C ATOM 108 C GLY A 16 -6.615 5.624 1.189 1.00 0.00 C ATOM 109 O GLY A 16 -6.956 6.262 0.193 1.00 0.00 O ATOM 0 H GLY A 16 -6.424 4.310 3.601 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.649 3.769 1.560 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.633 5.196 1.817 1.00 0.00 H new ATOM 113 N THR A 17 -5.385 5.603 1.680 1.00 0.00 N ATOM 114 CA THR A 17 -4.314 6.357 1.051 1.00 0.00 C ATOM 115 C THR A 17 -2.979 5.630 1.222 1.00 0.00 C ATOM 116 O THR A 17 -2.636 5.207 2.326 1.00 0.00 O ATOM 117 CB THR A 17 -4.319 7.767 1.642 1.00 0.00 C ATOM 118 OG1 THR A 17 -3.661 8.560 0.657 1.00 0.00 O ATOM 119 CG2 THR A 17 -3.424 7.889 2.877 1.00 0.00 C ATOM 0 H THR A 17 -5.106 5.075 2.507 1.00 0.00 H new ATOM 0 HA THR A 17 -4.467 6.440 -0.025 1.00 0.00 H new ATOM 0 HB THR A 17 -5.340 8.045 1.905 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.622 9.491 0.959 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.464 8.910 3.256 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.772 7.202 3.648 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.397 7.642 2.608 1.00 0.00 H new ATOM 127 N CYS A 18 -2.262 5.508 0.115 1.00 0.00 N ATOM 128 CA CYS A 18 -0.971 4.841 0.129 1.00 0.00 C ATOM 129 C CYS A 18 -0.089 5.523 1.176 1.00 0.00 C ATOM 130 O CYS A 18 -0.092 6.747 1.293 1.00 0.00 O ATOM 131 CB CYS A 18 -0.319 4.841 -1.254 1.00 0.00 C ATOM 132 SG CYS A 18 1.431 4.304 -1.280 1.00 0.00 S ATOM 0 H CYS A 18 -2.550 5.860 -0.798 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.104 3.792 0.395 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.894 4.188 -1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.382 5.847 -1.669 1.00 0.00 H new ATOM 137 N ASN A 19 0.647 4.702 1.910 1.00 0.00 N ATOM 138 CA ASN A 19 1.532 5.210 2.945 1.00 0.00 C ATOM 139 C ASN A 19 2.773 4.321 3.030 1.00 0.00 C ATOM 140 O ASN A 19 3.144 3.822 4.090 1.00 0.00 O ATOM 141 CB ASN A 19 0.847 5.199 4.312 1.00 0.00 C ATOM 142 CG ASN A 19 1.629 6.038 5.325 1.00 0.00 C ATOM 143 OD1 ASN A 19 2.592 6.711 5.000 1.00 0.00 O ATOM 144 ND2 ASN A 19 1.160 5.962 6.568 1.00 0.00 N ATOM 0 H ASN A 19 0.649 3.687 1.809 1.00 0.00 H new ATOM 0 HA ASN A 19 1.800 6.234 2.686 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.167 5.588 4.218 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.763 4.174 4.672 1.00 0.00 H new ATOM 0 HD21 ASN A 19 1.612 6.487 7.317 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.349 5.379 6.772 1.00 0.00 H new ATOM 151 N CYS A 20 3.413 4.130 1.874 1.00 0.00 N ATOM 152 CA CYS A 20 4.607 3.315 1.781 1.00 0.00 C ATOM 153 C CYS A 20 5.827 4.213 1.636 1.00 0.00 C ATOM 154 O CYS A 20 6.749 3.848 0.908 1.00 0.00 O ATOM 155 CB CYS A 20 4.486 2.368 0.591 1.00 0.00 C ATOM 156 SG CYS A 20 3.165 1.178 0.928 1.00 0.00 S ATOM 0 H CYS A 20 3.114 4.536 0.987 1.00 0.00 H new ATOM 0 HA CYS A 20 4.721 2.720 2.687 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.266 2.929 -0.317 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.429 1.848 0.424 1.00 0.00 H new ATOM 161 N GLY A 21 5.813 5.350 2.315 1.00 0.00 N ATOM 162 CA GLY A 21 6.929 6.279 2.245 1.00 0.00 C ATOM 163 C GLY A 21 7.917 6.036 3.387 1.00 0.00 C ATOM 164 O GLY A 21 7.976 6.814 4.338 1.00 0.00 O ATOM 0 H GLY A 21 5.046 5.650 2.917 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.439 6.168 1.288 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.558 7.303 2.292 1.00 0.00 H new ATOM 168 N GLY A 22 8.670 4.954 3.255 1.00 0.00 N ATOM 169 CA GLY A 22 9.653 4.599 4.265 1.00 0.00 C ATOM 170 C GLY A 22 9.784 3.080 4.393 1.00 0.00 C ATOM 171 O GLY A 22 10.817 2.510 4.046 1.00 0.00 O ATOM 0 H GLY A 22 8.619 4.312 2.464 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.620 5.030 4.004 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.363 5.025 5.226 1.00 0.00 H new ATOM 175 N SER A 23 8.721 2.467 4.894 1.00 0.00 N ATOM 176 CA SER A 23 8.704 1.026 5.073 1.00 0.00 C ATOM 177 C SER A 23 7.314 0.475 4.746 1.00 0.00 C ATOM 178 O SER A 23 6.305 1.125 5.012 1.00 0.00 O ATOM 179 CB SER A 23 9.104 0.642 6.499 1.00 0.00 C ATOM 180 OG SER A 23 10.317 -0.106 6.530 1.00 0.00 O ATOM 0 H SER A 23 7.866 2.943 5.181 1.00 0.00 H new ATOM 0 HA SER A 23 9.432 0.589 4.390 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.219 1.545 7.099 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.305 0.057 6.954 1.00 0.00 H new ATOM 0 HG SER A 23 10.539 -0.330 7.458 1.00 0.00 H new ATOM 186 N CYS A 24 7.307 -0.720 4.172 1.00 0.00 N ATOM 187 CA CYS A 24 6.057 -1.366 3.805 1.00 0.00 C ATOM 188 C CYS A 24 5.713 -2.394 4.886 1.00 0.00 C ATOM 189 O CYS A 24 6.592 -3.099 5.380 1.00 0.00 O ATOM 190 CB CYS A 24 6.136 -2.003 2.417 1.00 0.00 C ATOM 191 SG CYS A 24 4.519 -2.453 1.686 1.00 0.00 S ATOM 0 H CYS A 24 8.146 -1.257 3.952 1.00 0.00 H new ATOM 0 HA CYS A 24 5.263 -0.622 3.746 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.644 -1.312 1.744 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.753 -2.899 2.479 1.00 0.00 H new ATOM 196 N THR A 25 4.432 -2.446 5.220 1.00 0.00 N ATOM 197 CA THR A 25 3.962 -3.376 6.232 1.00 0.00 C ATOM 198 C THR A 25 2.832 -4.245 5.675 1.00 0.00 C ATOM 199 O THR A 25 2.734 -5.426 6.001 1.00 0.00 O ATOM 200 CB THR A 25 3.552 -2.567 7.465 1.00 0.00 C ATOM 201 OG1 THR A 25 3.308 -3.553 8.464 1.00 0.00 O ATOM 202 CG2 THR A 25 2.199 -1.874 7.288 1.00 0.00 C ATOM 0 H THR A 25 3.706 -1.860 4.808 1.00 0.00 H new ATOM 0 HA THR A 25 4.750 -4.069 6.526 1.00 0.00 H new ATOM 0 HB THR A 25 4.317 -1.821 7.679 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.038 -3.114 9.298 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.956 -1.314 8.191 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.248 -1.191 6.440 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.428 -2.623 7.107 1.00 0.00 H new ATOM 210 N CYS A 26 2.008 -3.626 4.843 1.00 0.00 N ATOM 211 CA CYS A 26 0.890 -4.327 4.237 1.00 0.00 C ATOM 212 C CYS A 26 1.446 -5.382 3.278 1.00 0.00 C ATOM 213 O CYS A 26 2.637 -5.377 2.969 1.00 0.00 O ATOM 214 CB CYS A 26 -0.068 -3.365 3.531 1.00 0.00 C ATOM 215 SG CYS A 26 0.749 -2.021 2.592 1.00 0.00 S ATOM 0 H CYS A 26 2.093 -2.646 4.574 1.00 0.00 H new ATOM 0 HA CYS A 26 0.302 -4.816 5.014 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.697 -3.936 2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.728 -2.920 4.275 1.00 0.00 H new ATOM 220 N THR A 27 0.559 -6.261 2.836 1.00 0.00 N ATOM 221 CA THR A 27 0.949 -7.320 1.920 1.00 0.00 C ATOM 222 C THR A 27 0.292 -7.111 0.554 1.00 0.00 C ATOM 223 O THR A 27 -0.515 -6.197 0.382 1.00 0.00 O ATOM 224 CB THR A 27 0.591 -8.660 2.567 1.00 0.00 C ATOM 225 OG1 THR A 27 1.294 -8.647 3.804 1.00 0.00 O ATOM 226 CG2 THR A 27 1.184 -9.851 1.812 1.00 0.00 C ATOM 0 H THR A 27 -0.428 -6.262 3.095 1.00 0.00 H new ATOM 0 HA THR A 27 2.023 -7.308 1.735 1.00 0.00 H new ATOM 0 HB THR A 27 -0.493 -8.763 2.613 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.117 -9.479 4.290 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.900 -10.777 2.312 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.804 -9.860 0.790 1.00 0.00 H new ATOM 0 HG23 THR A 27 2.271 -9.766 1.795 1.00 0.00 H new ATOM 234 N ASN A 28 0.662 -7.972 -0.383 1.00 0.00 N ATOM 235 CA ASN A 28 0.119 -7.891 -1.729 1.00 0.00 C ATOM 236 C ASN A 28 0.053 -6.426 -2.161 1.00 0.00 C ATOM 237 O ASN A 28 -0.947 -5.949 -2.691 1.00 0.00 O ATOM 238 CB ASN A 28 -1.298 -8.465 -1.786 1.00 0.00 C ATOM 239 CG ASN A 28 -1.339 -9.883 -1.211 1.00 0.00 C ATOM 240 OD1 ASN A 28 -1.434 -10.091 -0.012 1.00 0.00 O ATOM 241 ND2 ASN A 28 -1.264 -10.842 -2.129 1.00 0.00 N ATOM 0 H ASN A 28 1.330 -8.728 -0.237 1.00 0.00 H new ATOM 0 HA ASN A 28 0.768 -8.466 -2.389 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.977 -7.822 -1.226 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.648 -8.477 -2.818 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.285 -11.822 -1.846 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.186 -10.598 -3.116 1.00 0.00 H new ATOM 248 N CYS A 29 1.158 -5.716 -1.919 1.00 0.00 N ATOM 249 CA CYS A 29 1.262 -4.313 -2.270 1.00 0.00 C ATOM 250 C CYS A 29 1.935 -4.175 -3.628 1.00 0.00 C ATOM 251 O CYS A 29 2.417 -5.177 -4.154 1.00 0.00 O ATOM 252 CB CYS A 29 2.056 -3.578 -1.193 1.00 0.00 C ATOM 253 SG CYS A 29 1.575 -1.833 -1.208 1.00 0.00 S ATOM 0 H CYS A 29 1.994 -6.100 -1.478 1.00 0.00 H new ATOM 0 HA CYS A 29 0.267 -3.871 -2.332 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.860 -4.016 -0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.126 -3.677 -1.378 1.00 0.00 H new ATOM 258 N SER A 30 1.955 -2.963 -4.161 1.00 0.00 N ATOM 259 CA SER A 30 2.573 -2.726 -5.455 1.00 0.00 C ATOM 260 C SER A 30 2.562 -1.230 -5.774 1.00 0.00 C ATOM 261 O SER A 30 1.854 -0.788 -6.677 1.00 0.00 O ATOM 262 CB SER A 30 1.858 -3.507 -6.559 1.00 0.00 C ATOM 263 OG SER A 30 2.693 -3.712 -7.696 1.00 0.00 O ATOM 0 H SER A 30 1.554 -2.135 -3.721 1.00 0.00 H new ATOM 0 HA SER A 30 3.605 -3.075 -5.409 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.534 -4.472 -6.169 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.960 -2.968 -6.861 1.00 0.00 H new ATOM 0 HG SER A 30 2.200 -4.215 -8.377 1.00 0.00 H new ATOM 269 N CYS A 31 3.357 -0.490 -5.014 1.00 0.00 N ATOM 270 CA CYS A 31 3.448 0.948 -5.203 1.00 0.00 C ATOM 271 C CYS A 31 4.903 1.299 -5.515 1.00 0.00 C ATOM 272 O CYS A 31 5.238 1.621 -6.654 1.00 0.00 O ATOM 273 CB CYS A 31 2.924 1.714 -3.986 1.00 0.00 C ATOM 274 SG CYS A 31 1.684 0.811 -2.988 1.00 0.00 S ATOM 0 H CYS A 31 3.944 -0.860 -4.266 1.00 0.00 H new ATOM 0 HA CYS A 31 2.815 1.248 -6.038 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.767 1.972 -3.346 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.484 2.651 -4.326 1.00 0.00 H new ATOM 279 N LYS A 32 5.731 1.228 -4.482 1.00 0.00 N ATOM 280 CA LYS A 32 7.142 1.536 -4.632 1.00 0.00 C ATOM 281 C LYS A 32 7.849 1.333 -3.290 1.00 0.00 C ATOM 282 O LYS A 32 7.333 1.727 -2.247 1.00 0.00 O ATOM 283 CB LYS A 32 7.327 2.937 -5.220 1.00 0.00 C ATOM 284 CG LYS A 32 7.988 2.871 -6.598 1.00 0.00 C ATOM 285 CD LYS A 32 8.433 4.260 -7.059 1.00 0.00 C ATOM 286 CE LYS A 32 7.399 4.885 -7.997 1.00 0.00 C ATOM 287 NZ LYS A 32 7.736 4.591 -9.408 1.00 0.00 N ATOM 0 H LYS A 32 5.451 0.962 -3.538 1.00 0.00 H new ATOM 0 HA LYS A 32 7.607 0.854 -5.344 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.359 3.432 -5.300 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.938 3.539 -4.548 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.849 2.203 -6.561 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.289 2.450 -7.321 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.580 4.905 -6.192 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.394 4.187 -7.568 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.407 4.497 -7.765 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.364 5.963 -7.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.024 5.022 -10.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.674 4.982 -9.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.747 3.562 -9.555 1.00 0.00 H new ATOM 301 N SER A 33 9.021 0.718 -3.362 1.00 0.00 N ATOM 302 CA SER A 33 9.804 0.458 -2.166 1.00 0.00 C ATOM 303 C SER A 33 9.280 -0.793 -1.459 1.00 0.00 C ATOM 304 O SER A 33 9.687 -1.095 -0.338 1.00 0.00 O ATOM 305 CB SER A 33 9.772 1.657 -1.216 1.00 0.00 C ATOM 306 OG SER A 33 11.009 1.826 -0.528 1.00 0.00 O ATOM 0 H SER A 33 9.447 0.392 -4.230 1.00 0.00 H new ATOM 0 HA SER A 33 10.839 0.292 -2.464 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.545 2.561 -1.781 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.969 1.524 -0.491 1.00 0.00 H new ATOM 0 HG SER A 33 10.949 2.602 0.067 1.00 0.00 H new ATOM 312 N CYS A 34 8.382 -1.489 -2.143 1.00 0.00 N ATOM 313 CA CYS A 34 7.798 -2.700 -1.594 1.00 0.00 C ATOM 314 C CYS A 34 8.224 -3.880 -2.472 1.00 0.00 C ATOM 315 O CYS A 34 8.819 -4.839 -1.984 1.00 0.00 O ATOM 316 CB CYS A 34 6.276 -2.593 -1.481 1.00 0.00 C ATOM 317 SG CYS A 34 5.602 -0.913 -1.746 1.00 0.00 S ATOM 0 H CYS A 34 8.045 -1.236 -3.072 1.00 0.00 H new ATOM 0 HA CYS A 34 8.162 -2.854 -0.578 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.824 -3.269 -2.207 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.974 -2.938 -0.492 1.00 0.00 H new ATOM 322 N LYS A 35 7.903 -3.769 -3.752 1.00 0.00 N ATOM 323 CA LYS A 35 8.245 -4.813 -4.703 1.00 0.00 C ATOM 324 C LYS A 35 8.941 -4.187 -5.912 1.00 0.00 C ATOM 325 O LYS A 35 8.660 -4.553 -7.053 1.00 0.00 O ATOM 326 CB LYS A 35 7.007 -5.635 -5.064 1.00 0.00 C ATOM 327 CG LYS A 35 6.480 -6.396 -3.845 1.00 0.00 C ATOM 328 CD LYS A 35 5.272 -7.260 -4.218 1.00 0.00 C ATOM 329 CE LYS A 35 5.716 -8.559 -4.892 1.00 0.00 C ATOM 330 NZ LYS A 35 6.047 -8.318 -6.315 1.00 0.00 N ATOM 0 H LYS A 35 7.409 -2.972 -4.153 1.00 0.00 H new ATOM 0 HA LYS A 35 8.948 -5.517 -4.259 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.229 -4.977 -5.451 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.253 -6.339 -5.859 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.270 -7.026 -3.436 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.199 -5.689 -3.064 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.694 -7.489 -3.323 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.616 -6.704 -4.888 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.585 -8.966 -4.374 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.923 -9.303 -4.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 5.653 -9.084 -6.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 5.641 -7.409 -6.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.080 -8.291 -6.431 1.00 0.00 H new TER 344 LYS A 35 HETATM 345 CD CD A 101 1.411 1.828 -0.828 1.00 0.00 CD HETATM 346 CD CD A 102 3.808 -1.140 -0.057 1.00 0.00 CD HETATM 347 CD CD A 103 -0.233 -1.412 0.611 1.00 0.00 CD