USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=8 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 Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 55:sc= 1.13 USER MOD Single : A 19 ASN : amide:sc= -0.277 K(o=-0.28,f=-1.5) USER MOD Single : A 23 SER OG : rot -56:sc= 1.07 USER MOD Single : A 25 THR OG1 : rot -47:sc= 0.0402 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0138 X(o=-0.014,f=0) USER MOD Single : A 30 SER OG : rot 180:sc=-0.00151 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 8 -11.023 -5.875 -3.588 1.00 0.00 N ATOM 2 CA ASP A 8 -10.622 -4.921 -2.568 1.00 0.00 C ATOM 3 C ASP A 8 -9.109 -4.703 -2.647 1.00 0.00 C ATOM 4 O ASP A 8 -8.336 -5.658 -2.585 1.00 0.00 O ATOM 5 CB ASP A 8 -10.952 -5.443 -1.168 1.00 0.00 C ATOM 6 CG ASP A 8 -11.498 -4.392 -0.200 1.00 0.00 C ATOM 7 OD1 ASP A 8 -11.027 -3.237 -0.290 1.00 0.00 O ATOM 8 OD2 ASP A 8 -12.372 -4.767 0.611 1.00 0.00 O ATOM 0 HA ASP A 8 -11.162 -3.991 -2.743 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -11.683 -6.246 -1.259 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.051 -5.879 -0.737 1.00 0.00 H new ATOM 13 N PRO A 9 -8.723 -3.407 -2.786 1.00 0.00 N ATOM 14 CA PRO A 9 -7.317 -3.050 -2.873 1.00 0.00 C ATOM 15 C PRO A 9 -6.642 -3.141 -1.503 1.00 0.00 C ATOM 16 O PRO A 9 -7.314 -3.303 -0.485 1.00 0.00 O ATOM 17 CB PRO A 9 -7.302 -1.644 -3.450 1.00 0.00 C ATOM 18 CG PRO A 9 -8.700 -1.089 -3.230 1.00 0.00 C ATOM 19 CD PRO A 9 -9.611 -2.250 -2.862 1.00 0.00 C ATOM 0 HA PRO A 9 -6.749 -3.732 -3.506 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.554 -1.026 -2.954 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.050 -1.660 -4.510 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.694 -0.342 -2.436 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.060 -0.593 -4.131 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.114 -2.073 -1.911 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.389 -2.396 -3.611 1.00 0.00 H new ATOM 27 N CYS A 10 -5.321 -3.033 -1.521 1.00 0.00 N ATOM 28 CA CYS A 10 -4.548 -3.101 -0.293 1.00 0.00 C ATOM 29 C CYS A 10 -4.721 -1.779 0.458 1.00 0.00 C ATOM 30 O CYS A 10 -5.033 -0.755 -0.146 1.00 0.00 O ATOM 31 CB CYS A 10 -3.076 -3.413 -0.569 1.00 0.00 C ATOM 32 SG CYS A 10 -2.361 -2.533 -2.006 1.00 0.00 S ATOM 0 H CYS A 10 -4.767 -2.899 -2.367 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.915 -3.919 0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.494 -3.164 0.318 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.970 -4.486 -0.729 1.00 0.00 H new ATOM 37 N GLU A 11 -4.512 -1.846 1.764 1.00 0.00 N ATOM 38 CA GLU A 11 -4.642 -0.667 2.604 1.00 0.00 C ATOM 39 C GLU A 11 -3.494 0.307 2.331 1.00 0.00 C ATOM 40 O GLU A 11 -2.688 0.623 3.202 1.00 0.00 O ATOM 41 CB GLU A 11 -4.694 -1.052 4.084 1.00 0.00 C ATOM 42 CG GLU A 11 -6.117 -0.924 4.634 1.00 0.00 C ATOM 43 CD GLU A 11 -6.102 -0.442 6.086 1.00 0.00 C ATOM 44 OE1 GLU A 11 -5.203 0.367 6.406 1.00 0.00 O ATOM 45 OE2 GLU A 11 -6.989 -0.893 6.842 1.00 0.00 O ATOM 0 H GLU A 11 -4.254 -2.698 2.262 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.581 -0.170 2.358 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -4.342 -2.076 4.210 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -4.021 -0.412 4.654 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.686 -0.225 4.021 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.623 -1.888 4.572 1.00 0.00 H new ATOM 52 N CYS A 12 -3.441 0.782 1.084 1.00 0.00 N ATOM 53 CA CYS A 12 -2.419 1.717 0.661 1.00 0.00 C ATOM 54 C CYS A 12 -2.669 3.072 1.306 1.00 0.00 C ATOM 55 O CYS A 12 -1.921 3.446 2.207 1.00 0.00 O ATOM 56 CB CYS A 12 -2.431 1.829 -0.860 1.00 0.00 C ATOM 57 SG CYS A 12 -0.931 1.052 -1.512 1.00 0.00 S ATOM 0 H CYS A 12 -4.103 0.526 0.352 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.438 1.361 0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.317 1.342 -1.268 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.476 2.876 -1.161 1.00 0.00 H new ATOM 62 N SER A 13 -3.694 3.772 0.843 1.00 0.00 N ATOM 63 CA SER A 13 -4.016 5.080 1.389 1.00 0.00 C ATOM 64 C SER A 13 -5.380 5.034 2.083 1.00 0.00 C ATOM 65 O SER A 13 -5.975 6.075 2.358 1.00 0.00 O ATOM 66 CB SER A 13 -4.012 6.150 0.297 1.00 0.00 C ATOM 67 OG SER A 13 -5.037 5.932 -0.669 1.00 0.00 O ATOM 0 H SER A 13 -4.313 3.458 0.095 1.00 0.00 H new ATOM 0 HA SER A 13 -3.251 5.344 2.119 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.145 7.132 0.751 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.042 6.157 -0.200 1.00 0.00 H new ATOM 0 HG SER A 13 -5.002 6.638 -1.348 1.00 0.00 H new ATOM 73 N LYS A 14 -5.835 3.817 2.345 1.00 0.00 N ATOM 74 CA LYS A 14 -7.118 3.624 3.000 1.00 0.00 C ATOM 75 C LYS A 14 -7.232 4.588 4.182 1.00 0.00 C ATOM 76 O LYS A 14 -8.141 5.417 4.224 1.00 0.00 O ATOM 77 CB LYS A 14 -7.305 2.155 3.385 1.00 0.00 C ATOM 78 CG LYS A 14 -8.201 1.433 2.377 1.00 0.00 C ATOM 79 CD LYS A 14 -9.670 1.797 2.591 1.00 0.00 C ATOM 80 CE LYS A 14 -10.454 0.608 3.149 1.00 0.00 C ATOM 81 NZ LYS A 14 -11.150 0.988 4.400 1.00 0.00 N ATOM 0 H LYS A 14 -5.339 2.956 2.116 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.935 3.859 2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.334 1.662 3.433 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.745 2.089 4.380 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.901 1.698 1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.071 0.355 2.476 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.743 2.640 3.278 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.110 2.117 1.647 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.180 0.265 2.412 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.777 -0.224 3.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.678 0.170 4.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.451 1.294 5.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.811 1.768 4.207 1.00 0.00 H new ATOM 95 N SER A 15 -6.299 4.450 5.111 1.00 0.00 N ATOM 96 CA SER A 15 -6.284 5.299 6.289 1.00 0.00 C ATOM 97 C SER A 15 -6.337 6.770 5.875 1.00 0.00 C ATOM 98 O SER A 15 -6.758 7.624 6.655 1.00 0.00 O ATOM 99 CB SER A 15 -5.043 5.033 7.146 1.00 0.00 C ATOM 100 OG SER A 15 -5.370 4.866 8.523 1.00 0.00 O ATOM 0 H SER A 15 -5.547 3.762 5.072 1.00 0.00 H new ATOM 0 HA SER A 15 -7.163 5.065 6.889 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.537 4.139 6.783 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.343 5.862 7.038 1.00 0.00 H new ATOM 0 HG SER A 15 -4.552 4.697 9.035 1.00 0.00 H new ATOM 106 N GLY A 16 -5.904 7.023 4.649 1.00 0.00 N ATOM 107 CA GLY A 16 -5.896 8.377 4.120 1.00 0.00 C ATOM 108 C GLY A 16 -4.472 8.832 3.800 1.00 0.00 C ATOM 109 O GLY A 16 -4.170 10.024 3.852 1.00 0.00 O ATOM 0 H GLY A 16 -5.556 6.312 4.006 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.507 8.423 3.219 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.345 9.057 4.844 1.00 0.00 H new ATOM 113 N THR A 17 -3.632 7.859 3.476 1.00 0.00 N ATOM 114 CA THR A 17 -2.247 8.146 3.146 1.00 0.00 C ATOM 115 C THR A 17 -1.495 6.852 2.826 1.00 0.00 C ATOM 116 O THR A 17 -1.504 5.912 3.621 1.00 0.00 O ATOM 117 CB THR A 17 -1.635 8.930 4.309 1.00 0.00 C ATOM 118 OG1 THR A 17 -1.676 10.286 3.873 1.00 0.00 O ATOM 119 CG2 THR A 17 -0.145 8.642 4.492 1.00 0.00 C ATOM 0 H THR A 17 -3.885 6.872 3.435 1.00 0.00 H new ATOM 0 HA THR A 17 -2.175 8.759 2.248 1.00 0.00 H new ATOM 0 HB THR A 17 -2.166 8.686 5.229 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.594 10.521 3.622 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.238 9.224 5.330 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.002 7.580 4.692 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.393 8.916 3.584 1.00 0.00 H new ATOM 127 N CYS A 18 -0.866 6.843 1.660 1.00 0.00 N ATOM 128 CA CYS A 18 -0.112 5.679 1.225 1.00 0.00 C ATOM 129 C CYS A 18 0.791 5.234 2.376 1.00 0.00 C ATOM 130 O CYS A 18 1.460 6.057 3.001 1.00 0.00 O ATOM 131 CB CYS A 18 0.687 5.966 -0.047 1.00 0.00 C ATOM 132 SG CYS A 18 0.210 4.956 -1.497 1.00 0.00 S ATOM 0 H CYS A 18 -0.863 7.623 1.003 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.799 4.872 0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.572 7.019 -0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.745 5.802 0.160 1.00 0.00 H new ATOM 137 N ASN A 19 0.781 3.932 2.625 1.00 0.00 N ATOM 138 CA ASN A 19 1.590 3.368 3.691 1.00 0.00 C ATOM 139 C ASN A 19 2.951 2.956 3.128 1.00 0.00 C ATOM 140 O ASN A 19 3.703 2.195 3.734 1.00 0.00 O ATOM 141 CB ASN A 19 0.928 2.124 4.286 1.00 0.00 C ATOM 142 CG ASN A 19 0.707 2.286 5.791 1.00 0.00 C ATOM 143 OD1 ASN A 19 1.507 1.865 6.611 1.00 0.00 O ATOM 144 ND2 ASN A 19 -0.419 2.918 6.108 1.00 0.00 N ATOM 0 H ASN A 19 0.225 3.252 2.106 1.00 0.00 H new ATOM 0 HA ASN A 19 1.699 4.125 4.468 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.027 1.945 3.792 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.553 1.251 4.099 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.657 3.076 7.087 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.045 3.245 5.372 1.00 0.00 H new ATOM 151 N CYS A 20 3.254 3.481 1.938 1.00 0.00 N ATOM 152 CA CYS A 20 4.505 3.194 1.267 1.00 0.00 C ATOM 153 C CYS A 20 5.455 4.373 1.431 1.00 0.00 C ATOM 154 O CYS A 20 6.155 4.705 0.478 1.00 0.00 O ATOM 155 CB CYS A 20 4.238 2.915 -0.209 1.00 0.00 C ATOM 156 SG CYS A 20 2.801 1.821 -0.342 1.00 0.00 S ATOM 0 H CYS A 20 2.638 4.111 1.424 1.00 0.00 H new ATOM 0 HA CYS A 20 4.968 2.312 1.710 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.054 3.847 -0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.110 2.451 -0.670 1.00 0.00 H new ATOM 161 N GLY A 21 5.460 4.973 2.613 1.00 0.00 N ATOM 162 CA GLY A 21 6.330 6.107 2.872 1.00 0.00 C ATOM 163 C GLY A 21 7.323 5.794 3.992 1.00 0.00 C ATOM 164 O GLY A 21 7.347 6.476 5.015 1.00 0.00 O ATOM 0 H GLY A 21 4.875 4.695 3.401 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.872 6.368 1.963 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.730 6.975 3.146 1.00 0.00 H new ATOM 168 N GLY A 22 8.119 4.759 3.762 1.00 0.00 N ATOM 169 CA GLY A 22 9.111 4.347 4.739 1.00 0.00 C ATOM 170 C GLY A 22 9.204 2.821 4.816 1.00 0.00 C ATOM 171 O GLY A 22 10.286 2.254 4.685 1.00 0.00 O ATOM 0 H GLY A 22 8.096 4.194 2.913 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.083 4.761 4.472 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.851 4.749 5.718 1.00 0.00 H new ATOM 175 N SER A 23 8.051 2.201 5.028 1.00 0.00 N ATOM 176 CA SER A 23 7.988 0.752 5.125 1.00 0.00 C ATOM 177 C SER A 23 6.563 0.271 4.846 1.00 0.00 C ATOM 178 O SER A 23 5.714 0.288 5.737 1.00 0.00 O ATOM 179 CB SER A 23 8.453 0.271 6.500 1.00 0.00 C ATOM 180 OG SER A 23 7.496 -0.588 7.116 1.00 0.00 O ATOM 0 H SER A 23 7.154 2.675 5.135 1.00 0.00 H new ATOM 0 HA SER A 23 8.659 0.329 4.378 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.401 -0.257 6.398 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.635 1.132 7.143 1.00 0.00 H new ATOM 0 HG SER A 23 6.631 -0.131 7.166 1.00 0.00 H new ATOM 186 N CYS A 24 6.344 -0.146 3.608 1.00 0.00 N ATOM 187 CA CYS A 24 5.036 -0.632 3.201 1.00 0.00 C ATOM 188 C CYS A 24 4.483 -1.514 4.323 1.00 0.00 C ATOM 189 O CYS A 24 5.241 -2.172 5.032 1.00 0.00 O ATOM 190 CB CYS A 24 5.098 -1.376 1.867 1.00 0.00 C ATOM 191 SG CYS A 24 3.471 -1.734 1.110 1.00 0.00 S ATOM 0 H CYS A 24 7.051 -0.158 2.873 1.00 0.00 H new ATOM 0 HA CYS A 24 4.365 0.212 3.038 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.687 -0.786 1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.628 -2.317 2.016 1.00 0.00 H new ATOM 196 N THR A 25 3.164 -1.499 4.446 1.00 0.00 N ATOM 197 CA THR A 25 2.498 -2.290 5.468 1.00 0.00 C ATOM 198 C THR A 25 1.529 -3.285 4.826 1.00 0.00 C ATOM 199 O THR A 25 1.004 -4.169 5.501 1.00 0.00 O ATOM 200 CB THR A 25 1.823 -1.327 6.446 1.00 0.00 C ATOM 201 OG1 THR A 25 1.658 -2.097 7.633 1.00 0.00 O ATOM 202 CG2 THR A 25 0.393 -0.975 6.028 1.00 0.00 C ATOM 0 H THR A 25 2.538 -0.952 3.855 1.00 0.00 H new ATOM 0 HA THR A 25 3.211 -2.896 6.027 1.00 0.00 H new ATOM 0 HB THR A 25 2.414 -0.414 6.523 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.274 -2.970 7.406 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.040 -0.289 6.756 1.00 0.00 H new ATOM 0 HG22 THR A 25 0.407 -0.501 5.046 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.207 -1.884 5.984 1.00 0.00 H new ATOM 210 N CYS A 26 1.318 -3.105 3.530 1.00 0.00 N ATOM 211 CA CYS A 26 0.421 -3.975 2.789 1.00 0.00 C ATOM 212 C CYS A 26 1.266 -4.973 1.995 1.00 0.00 C ATOM 213 O CYS A 26 2.442 -4.726 1.732 1.00 0.00 O ATOM 214 CB CYS A 26 -0.521 -3.178 1.884 1.00 0.00 C ATOM 215 SG CYS A 26 0.187 -1.628 1.216 1.00 0.00 S ATOM 0 H CYS A 26 1.753 -2.369 2.974 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.221 -4.516 3.484 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.824 -3.812 1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.424 -2.937 2.445 1.00 0.00 H new ATOM 220 N THR A 27 0.634 -6.080 1.637 1.00 0.00 N ATOM 221 CA THR A 27 1.313 -7.118 0.879 1.00 0.00 C ATOM 222 C THR A 27 0.875 -7.079 -0.587 1.00 0.00 C ATOM 223 O THR A 27 -0.027 -6.327 -0.949 1.00 0.00 O ATOM 224 CB THR A 27 1.036 -8.460 1.561 1.00 0.00 C ATOM 225 OG1 THR A 27 1.502 -8.274 2.895 1.00 0.00 O ATOM 226 CG2 THR A 27 1.914 -9.586 1.014 1.00 0.00 C ATOM 0 H THR A 27 -0.341 -6.282 1.857 1.00 0.00 H new ATOM 0 HA THR A 27 2.391 -6.960 0.868 1.00 0.00 H new ATOM 0 HB THR A 27 -0.014 -8.723 1.432 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.359 -9.096 3.409 1.00 0.00 H new ATOM 0 HG21 THR A 27 1.678 -10.516 1.531 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.728 -9.707 -0.053 1.00 0.00 H new ATOM 0 HG23 THR A 27 2.964 -9.339 1.173 1.00 0.00 H new ATOM 234 N ASN A 28 1.536 -7.901 -1.389 1.00 0.00 N ATOM 235 CA ASN A 28 1.227 -7.970 -2.808 1.00 0.00 C ATOM 236 C ASN A 28 1.079 -6.552 -3.363 1.00 0.00 C ATOM 237 O ASN A 28 0.276 -6.283 -4.253 1.00 0.00 O ATOM 238 CB ASN A 28 -0.089 -8.712 -3.049 1.00 0.00 C ATOM 239 CG ASN A 28 -0.037 -10.125 -2.463 1.00 0.00 C ATOM 240 OD1 ASN A 28 0.855 -10.908 -2.741 1.00 0.00 O ATOM 241 ND2 ASN A 28 -1.043 -10.405 -1.639 1.00 0.00 N ATOM 0 H ASN A 28 2.284 -8.524 -1.084 1.00 0.00 H new ATOM 0 HA ASN A 28 2.038 -8.503 -3.304 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.911 -8.157 -2.597 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.290 -8.765 -4.119 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.100 -11.322 -1.197 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.758 -9.702 -1.449 1.00 0.00 H new ATOM 248 N CYS A 29 1.882 -5.642 -2.808 1.00 0.00 N ATOM 249 CA CYS A 29 1.870 -4.254 -3.221 1.00 0.00 C ATOM 250 C CYS A 29 2.878 -4.045 -4.341 1.00 0.00 C ATOM 251 O CYS A 29 3.656 -4.957 -4.615 1.00 0.00 O ATOM 252 CB CYS A 29 2.198 -3.365 -2.024 1.00 0.00 C ATOM 253 SG CYS A 29 1.652 -1.676 -2.388 1.00 0.00 S ATOM 0 H CYS A 29 2.550 -5.853 -2.067 1.00 0.00 H new ATOM 0 HA CYS A 29 0.881 -3.987 -3.593 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.701 -3.738 -1.129 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.269 -3.381 -1.824 1.00 0.00 H new ATOM 258 N SER A 30 2.849 -2.875 -4.959 1.00 0.00 N ATOM 259 CA SER A 30 3.769 -2.577 -6.044 1.00 0.00 C ATOM 260 C SER A 30 3.917 -1.062 -6.204 1.00 0.00 C ATOM 261 O SER A 30 4.074 -0.565 -7.318 1.00 0.00 O ATOM 262 CB SER A 30 3.297 -3.205 -7.355 1.00 0.00 C ATOM 263 OG SER A 30 4.387 -3.543 -8.209 1.00 0.00 O ATOM 0 H SER A 30 2.202 -2.120 -4.729 1.00 0.00 H new ATOM 0 HA SER A 30 4.740 -3.006 -5.796 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.715 -4.101 -7.139 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.634 -2.511 -7.871 1.00 0.00 H new ATOM 0 HG SER A 30 4.044 -3.943 -9.035 1.00 0.00 H new ATOM 269 N CYS A 31 3.859 -0.371 -5.075 1.00 0.00 N ATOM 270 CA CYS A 31 3.984 1.077 -5.077 1.00 0.00 C ATOM 271 C CYS A 31 5.465 1.431 -5.229 1.00 0.00 C ATOM 272 O CYS A 31 5.958 1.584 -6.346 1.00 0.00 O ATOM 273 CB CYS A 31 3.377 1.698 -3.818 1.00 0.00 C ATOM 274 SG CYS A 31 1.703 2.407 -4.043 1.00 0.00 S ATOM 0 H CYS A 31 3.727 -0.787 -4.153 1.00 0.00 H new ATOM 0 HA CYS A 31 3.424 1.492 -5.915 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.332 0.937 -3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.043 2.482 -3.459 1.00 0.00 H new ATOM 279 N LYS A 32 6.132 1.552 -4.092 1.00 0.00 N ATOM 280 CA LYS A 32 7.546 1.884 -4.085 1.00 0.00 C ATOM 281 C LYS A 32 8.139 1.549 -2.714 1.00 0.00 C ATOM 282 O LYS A 32 7.490 1.747 -1.689 1.00 0.00 O ATOM 283 CB LYS A 32 7.756 3.340 -4.506 1.00 0.00 C ATOM 284 CG LYS A 32 7.326 4.300 -3.395 1.00 0.00 C ATOM 285 CD LYS A 32 6.901 5.652 -3.971 1.00 0.00 C ATOM 286 CE LYS A 32 8.101 6.402 -4.550 1.00 0.00 C ATOM 287 NZ LYS A 32 7.926 6.620 -6.003 1.00 0.00 N ATOM 0 H LYS A 32 5.719 1.426 -3.168 1.00 0.00 H new ATOM 0 HA LYS A 32 8.082 1.283 -4.819 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.806 3.505 -4.747 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.185 3.547 -5.411 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.500 3.864 -2.833 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.148 4.442 -2.694 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.152 5.501 -4.749 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.434 6.253 -3.191 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.216 7.361 -4.044 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.014 5.834 -4.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.750 7.131 -6.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.838 5.702 -6.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.066 7.181 -6.169 1.00 0.00 H new ATOM 301 N SER A 33 9.364 1.047 -2.743 1.00 0.00 N ATOM 302 CA SER A 33 10.051 0.682 -1.515 1.00 0.00 C ATOM 303 C SER A 33 9.463 -0.614 -0.952 1.00 0.00 C ATOM 304 O SER A 33 9.826 -1.038 0.145 1.00 0.00 O ATOM 305 CB SER A 33 9.958 1.803 -0.477 1.00 0.00 C ATOM 306 OG SER A 33 10.300 3.071 -1.029 1.00 0.00 O ATOM 0 H SER A 33 9.899 0.884 -3.596 1.00 0.00 H new ATOM 0 HA SER A 33 11.105 0.525 -1.746 1.00 0.00 H new ATOM 0 HB2 SER A 33 8.945 1.843 -0.077 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.622 1.580 0.358 1.00 0.00 H new ATOM 0 HG SER A 33 10.227 3.760 -0.336 1.00 0.00 H new ATOM 312 N CYS A 34 8.567 -1.205 -1.726 1.00 0.00 N ATOM 313 CA CYS A 34 7.927 -2.444 -1.319 1.00 0.00 C ATOM 314 C CYS A 34 8.262 -3.521 -2.351 1.00 0.00 C ATOM 315 O CYS A 34 8.682 -4.620 -1.994 1.00 0.00 O ATOM 316 CB CYS A 34 6.416 -2.269 -1.146 1.00 0.00 C ATOM 317 SG CYS A 34 5.725 -0.759 -1.915 1.00 0.00 S ATOM 0 H CYS A 34 8.268 -0.849 -2.634 1.00 0.00 H new ATOM 0 HA CYS A 34 8.306 -2.748 -0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.913 -3.138 -1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.186 -2.255 -0.081 1.00 0.00 H new ATOM 322 N LYS A 35 8.061 -3.169 -3.613 1.00 0.00 N ATOM 323 CA LYS A 35 8.337 -4.092 -4.701 1.00 0.00 C ATOM 324 C LYS A 35 9.270 -3.420 -5.710 1.00 0.00 C ATOM 325 O LYS A 35 9.230 -3.728 -6.900 1.00 0.00 O ATOM 326 CB LYS A 35 7.032 -4.600 -5.316 1.00 0.00 C ATOM 327 CG LYS A 35 7.281 -5.822 -6.202 1.00 0.00 C ATOM 328 CD LYS A 35 6.002 -6.248 -6.924 1.00 0.00 C ATOM 329 CE LYS A 35 6.254 -6.437 -8.421 1.00 0.00 C ATOM 330 NZ LYS A 35 5.085 -7.072 -9.067 1.00 0.00 N ATOM 0 H LYS A 35 7.710 -2.257 -3.906 1.00 0.00 H new ATOM 0 HA LYS A 35 8.853 -4.977 -4.328 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.329 -4.858 -4.524 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.571 -3.807 -5.905 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.056 -5.593 -6.933 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.651 -6.647 -5.593 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.630 -7.178 -6.494 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.228 -5.496 -6.774 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.455 -5.472 -8.887 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.140 -7.054 -8.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 5.273 -7.193 -10.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 4.911 -8.001 -8.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.248 -6.469 -8.939 1.00 0.00 H new TER 344 LYS A 35 HETATM 345 CD CD A 101 1.000 2.791 -1.563 1.00 0.00 CD HETATM 346 CD CD A 102 3.566 -0.523 -1.160 1.00 0.00 CD HETATM 347 CD CD A 103 -0.447 -1.115 -0.963 1.00 0.00 CD