USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=11 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 36:sc= 0.168 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.0237 F(o=-0.54,f=-0.024) 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 :FLIP amide:sc= -0.424 F(o=-1.1,f=-0.42) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 153:sc=-0.00218 (180deg=-0.465) 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 -10.588 -4.787 1.720 1.00 0.00 N ATOM 2 CA ASP A 8 -9.635 -4.496 0.659 1.00 0.00 C ATOM 3 C ASP A 8 -8.234 -4.364 1.260 1.00 0.00 C ATOM 4 O ASP A 8 -8.039 -3.648 2.241 1.00 0.00 O ATOM 5 CB ASP A 8 -9.975 -3.178 -0.039 1.00 0.00 C ATOM 6 CG ASP A 8 -10.064 -3.260 -1.564 1.00 0.00 C ATOM 7 OD1 ASP A 8 -10.714 -4.212 -2.045 1.00 0.00 O ATOM 8 OD2 ASP A 8 -9.477 -2.367 -2.214 1.00 0.00 O ATOM 0 HA ASP A 8 -9.677 -5.310 -0.065 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.928 -2.815 0.347 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.220 -2.438 0.227 1.00 0.00 H new ATOM 13 N PRO A 9 -7.270 -5.087 0.632 1.00 0.00 N ATOM 14 CA PRO A 9 -5.892 -5.058 1.094 1.00 0.00 C ATOM 15 C PRO A 9 -5.210 -3.744 0.705 1.00 0.00 C ATOM 16 O PRO A 9 -5.689 -3.029 -0.174 1.00 0.00 O ATOM 17 CB PRO A 9 -5.239 -6.276 0.459 1.00 0.00 C ATOM 18 CG PRO A 9 -6.140 -6.678 -0.696 1.00 0.00 C ATOM 19 CD PRO A 9 -7.462 -5.947 -0.531 1.00 0.00 C ATOM 0 HA PRO A 9 -5.812 -5.099 2.180 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.234 -6.041 0.107 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.143 -7.088 1.180 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.677 -6.420 -1.649 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.298 -7.757 -0.700 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.705 -5.363 -1.419 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.284 -6.646 -0.375 1.00 0.00 H new ATOM 27 N CYS A 10 -4.104 -3.467 1.377 1.00 0.00 N ATOM 28 CA CYS A 10 -3.352 -2.253 1.113 1.00 0.00 C ATOM 29 C CYS A 10 -4.237 -1.054 1.460 1.00 0.00 C ATOM 30 O CYS A 10 -5.441 -1.073 1.205 1.00 0.00 O ATOM 31 CB CYS A 10 -2.858 -2.196 -0.334 1.00 0.00 C ATOM 32 SG CYS A 10 -2.021 -0.637 -0.800 1.00 0.00 S ATOM 0 H CYS A 10 -3.710 -4.063 2.105 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.457 -2.236 1.735 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.170 -3.025 -0.501 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.708 -2.348 -0.999 1.00 0.00 H new ATOM 37 N GLU A 11 -3.608 -0.040 2.035 1.00 0.00 N ATOM 38 CA GLU A 11 -4.323 1.165 2.420 1.00 0.00 C ATOM 39 C GLU A 11 -3.796 2.368 1.636 1.00 0.00 C ATOM 40 O GLU A 11 -4.351 3.464 1.675 1.00 0.00 O ATOM 41 CB GLU A 11 -4.224 1.403 3.927 1.00 0.00 C ATOM 42 CG GLU A 11 -5.212 0.521 4.691 1.00 0.00 C ATOM 43 CD GLU A 11 -4.858 0.460 6.178 1.00 0.00 C ATOM 44 OE1 GLU A 11 -3.687 0.134 6.469 1.00 0.00 O ATOM 45 OE2 GLU A 11 -5.767 0.739 6.989 1.00 0.00 O ATOM 0 H GLU A 11 -2.610 -0.028 2.244 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.377 1.033 2.177 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.209 1.194 4.265 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -4.424 2.452 4.146 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.222 0.912 4.570 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.207 -0.485 4.271 1.00 0.00 H new ATOM 52 N CYS A 12 -2.696 2.135 0.915 1.00 0.00 N ATOM 53 CA CYS A 12 -2.071 3.167 0.114 1.00 0.00 C ATOM 54 C CYS A 12 -3.060 3.677 -0.923 1.00 0.00 C ATOM 55 O CYS A 12 -3.384 4.864 -0.900 1.00 0.00 O ATOM 56 CB CYS A 12 -0.823 2.602 -0.557 1.00 0.00 C ATOM 57 SG CYS A 12 0.336 2.067 0.727 1.00 0.00 S ATOM 0 H CYS A 12 -2.224 1.231 0.876 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.776 4.002 0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.087 1.763 -1.201 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.361 3.358 -1.192 1.00 0.00 H new ATOM 62 N SER A 13 -3.513 2.794 -1.800 1.00 0.00 N ATOM 63 CA SER A 13 -4.460 3.180 -2.832 1.00 0.00 C ATOM 64 C SER A 13 -5.879 3.193 -2.260 1.00 0.00 C ATOM 65 O SER A 13 -6.711 4.002 -2.674 1.00 0.00 O ATOM 66 CB SER A 13 -4.380 2.237 -4.033 1.00 0.00 C ATOM 67 OG SER A 13 -5.504 2.378 -4.897 1.00 0.00 O ATOM 0 H SER A 13 -3.241 1.811 -1.817 1.00 0.00 H new ATOM 0 HA SER A 13 -4.204 4.183 -3.175 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.466 2.438 -4.592 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.319 1.207 -3.682 1.00 0.00 H new ATOM 0 HG SER A 13 -5.415 1.760 -5.653 1.00 0.00 H new ATOM 73 N LYS A 14 -6.112 2.290 -1.320 1.00 0.00 N ATOM 74 CA LYS A 14 -7.418 2.188 -0.688 1.00 0.00 C ATOM 75 C LYS A 14 -7.609 3.369 0.266 1.00 0.00 C ATOM 76 O LYS A 14 -8.084 4.428 -0.138 1.00 0.00 O ATOM 77 CB LYS A 14 -7.584 0.822 -0.019 1.00 0.00 C ATOM 78 CG LYS A 14 -8.920 0.734 0.722 1.00 0.00 C ATOM 79 CD LYS A 14 -8.702 0.472 2.213 1.00 0.00 C ATOM 80 CE LYS A 14 -9.570 1.402 3.065 1.00 0.00 C ATOM 81 NZ LYS A 14 -10.218 0.646 4.161 1.00 0.00 N ATOM 0 H LYS A 14 -5.420 1.622 -0.980 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.210 2.249 -1.434 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.529 0.035 -0.771 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.765 0.653 0.680 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.476 1.662 0.589 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.526 -0.064 0.293 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.941 -0.566 2.442 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.651 0.620 2.462 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.957 2.202 3.480 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.330 1.873 2.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.803 1.291 4.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.818 -0.102 3.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.488 0.217 4.766 1.00 0.00 H new ATOM 95 N SER A 15 -7.233 3.144 1.517 1.00 0.00 N ATOM 96 CA SER A 15 -7.358 4.175 2.534 1.00 0.00 C ATOM 97 C SER A 15 -6.975 5.536 1.949 1.00 0.00 C ATOM 98 O SER A 15 -7.712 6.509 2.094 1.00 0.00 O ATOM 99 CB SER A 15 -6.488 3.857 3.751 1.00 0.00 C ATOM 100 OG SER A 15 -6.990 4.464 4.937 1.00 0.00 O ATOM 0 H SER A 15 -6.842 2.263 1.849 1.00 0.00 H new ATOM 0 HA SER A 15 -8.397 4.207 2.863 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.438 2.777 3.889 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.470 4.202 3.570 1.00 0.00 H new ATOM 0 HG SER A 15 -6.409 4.236 5.692 1.00 0.00 H new ATOM 106 N GLY A 16 -5.820 5.561 1.297 1.00 0.00 N ATOM 107 CA GLY A 16 -5.332 6.786 0.688 1.00 0.00 C ATOM 108 C GLY A 16 -4.267 7.447 1.567 1.00 0.00 C ATOM 109 O GLY A 16 -4.133 8.669 1.572 1.00 0.00 O ATOM 0 H GLY A 16 -5.209 4.753 1.178 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.914 6.567 -0.294 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.162 7.476 0.534 1.00 0.00 H new ATOM 113 N THR A 17 -3.537 6.608 2.289 1.00 0.00 N ATOM 114 CA THR A 17 -2.489 7.095 3.169 1.00 0.00 C ATOM 115 C THR A 17 -1.299 6.135 3.162 1.00 0.00 C ATOM 116 O THR A 17 -1.157 5.309 4.064 1.00 0.00 O ATOM 117 CB THR A 17 -3.096 7.301 4.559 1.00 0.00 C ATOM 118 OG1 THR A 17 -3.454 8.680 4.580 1.00 0.00 O ATOM 119 CG2 THR A 17 -2.060 7.167 5.676 1.00 0.00 C ATOM 0 H THR A 17 -3.651 5.594 2.282 1.00 0.00 H new ATOM 0 HA THR A 17 -2.097 8.052 2.825 1.00 0.00 H new ATOM 0 HB THR A 17 -3.895 6.577 4.717 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.760 8.952 3.690 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.543 7.322 6.641 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.620 6.170 5.647 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.277 7.913 5.538 1.00 0.00 H new ATOM 127 N CYS A 18 -0.472 6.273 2.136 1.00 0.00 N ATOM 128 CA CYS A 18 0.702 5.428 2.000 1.00 0.00 C ATOM 129 C CYS A 18 1.516 5.525 3.293 1.00 0.00 C ATOM 130 O CYS A 18 1.688 6.612 3.842 1.00 0.00 O ATOM 131 CB CYS A 18 1.533 5.809 0.773 1.00 0.00 C ATOM 132 SG CYS A 18 3.228 5.119 0.750 1.00 0.00 S ATOM 0 H CYS A 18 -0.592 6.958 1.390 1.00 0.00 H new ATOM 0 HA CYS A 18 0.394 4.394 1.842 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.008 5.475 -0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.597 6.896 0.718 1.00 0.00 H new ATOM 137 N ASN A 19 1.995 4.374 3.741 1.00 0.00 N ATOM 138 CA ASN A 19 2.786 4.316 4.957 1.00 0.00 C ATOM 139 C ASN A 19 3.940 3.331 4.764 1.00 0.00 C ATOM 140 O ASN A 19 4.207 2.468 5.597 1.00 0.00 O ATOM 141 CB ASN A 19 1.944 3.830 6.139 1.00 0.00 C ATOM 142 CG ASN A 19 2.190 4.690 7.379 1.00 0.00 C ATOM 143 OD1 ASN A 19 3.468 5.010 7.571 1.00 0.00 O flip ATOM 144 ND2 ASN A 19 1.283 5.042 8.114 1.00 0.00 N flip ATOM 0 H ASN A 19 1.850 3.474 3.283 1.00 0.00 H new ATOM 0 HA ASN A 19 3.157 5.320 5.165 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.887 3.862 5.874 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.186 2.790 6.359 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.324 4.762 7.910 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.484 5.616 8.933 1.00 0.00 H new ATOM 151 N CYS A 20 4.627 3.482 3.627 1.00 0.00 N ATOM 152 CA CYS A 20 5.751 2.633 3.291 1.00 0.00 C ATOM 153 C CYS A 20 7.045 3.421 3.429 1.00 0.00 C ATOM 154 O CYS A 20 7.910 3.297 2.563 1.00 0.00 O ATOM 155 CB CYS A 20 5.583 2.108 1.867 1.00 0.00 C ATOM 156 SG CYS A 20 4.009 1.222 1.757 1.00 0.00 S ATOM 0 H CYS A 20 4.414 4.192 2.926 1.00 0.00 H new ATOM 0 HA CYS A 20 5.791 1.783 3.972 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.603 2.933 1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.409 1.445 1.609 1.00 0.00 H new ATOM 161 N GLY A 21 7.155 4.205 4.492 1.00 0.00 N ATOM 162 CA GLY A 21 8.350 5.001 4.714 1.00 0.00 C ATOM 163 C GLY A 21 9.274 4.327 5.731 1.00 0.00 C ATOM 164 O GLY A 21 9.713 4.959 6.690 1.00 0.00 O ATOM 0 H GLY A 21 6.436 4.306 5.209 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.880 5.140 3.771 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.070 5.992 5.071 1.00 0.00 H new ATOM 168 N GLY A 22 9.544 3.053 5.484 1.00 0.00 N ATOM 169 CA GLY A 22 10.410 2.288 6.365 1.00 0.00 C ATOM 170 C GLY A 22 10.154 0.787 6.217 1.00 0.00 C ATOM 171 O GLY A 22 11.075 0.019 5.950 1.00 0.00 O ATOM 0 H GLY A 22 9.178 2.532 4.687 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.453 2.507 6.136 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.241 2.589 7.399 1.00 0.00 H new ATOM 175 N SER A 23 8.894 0.413 6.395 1.00 0.00 N ATOM 176 CA SER A 23 8.505 -0.982 6.285 1.00 0.00 C ATOM 177 C SER A 23 7.099 -1.087 5.689 1.00 0.00 C ATOM 178 O SER A 23 6.260 -0.213 5.909 1.00 0.00 O ATOM 179 CB SER A 23 8.557 -1.678 7.647 1.00 0.00 C ATOM 180 OG SER A 23 7.311 -2.280 7.987 1.00 0.00 O ATOM 0 H SER A 23 8.130 1.053 6.615 1.00 0.00 H new ATOM 0 HA SER A 23 9.212 -1.483 5.624 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.336 -2.440 7.635 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.831 -0.954 8.414 1.00 0.00 H new ATOM 0 HG SER A 23 7.386 -2.715 8.862 1.00 0.00 H new ATOM 186 N CYS A 24 6.885 -2.163 4.946 1.00 0.00 N ATOM 187 CA CYS A 24 5.595 -2.394 4.317 1.00 0.00 C ATOM 188 C CYS A 24 4.858 -3.470 5.115 1.00 0.00 C ATOM 189 O CYS A 24 5.468 -4.430 5.582 1.00 0.00 O ATOM 190 CB CYS A 24 5.747 -2.776 2.843 1.00 0.00 C ATOM 191 SG CYS A 24 4.204 -2.672 1.862 1.00 0.00 S ATOM 0 H CYS A 24 7.583 -2.885 4.765 1.00 0.00 H new ATOM 0 HA CYS A 24 5.011 -1.474 4.327 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.495 -2.126 2.389 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.131 -3.794 2.783 1.00 0.00 H new ATOM 196 N THR A 25 3.554 -3.274 5.245 1.00 0.00 N ATOM 197 CA THR A 25 2.726 -4.217 5.977 1.00 0.00 C ATOM 198 C THR A 25 1.656 -4.813 5.061 1.00 0.00 C ATOM 199 O THR A 25 1.095 -5.867 5.358 1.00 0.00 O ATOM 200 CB THR A 25 2.149 -3.493 7.195 1.00 0.00 C ATOM 201 OG1 THR A 25 1.446 -2.384 6.638 1.00 0.00 O ATOM 202 CG2 THR A 25 3.232 -2.849 8.063 1.00 0.00 C ATOM 0 H THR A 25 3.051 -2.477 4.856 1.00 0.00 H new ATOM 0 HA THR A 25 3.312 -5.065 6.332 1.00 0.00 H new ATOM 0 HB THR A 25 1.574 -4.197 7.796 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.038 -1.860 7.359 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.768 -2.349 8.913 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.915 -3.618 8.423 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.786 -2.120 7.472 1.00 0.00 H new ATOM 210 N CYS A 26 1.404 -4.112 3.965 1.00 0.00 N ATOM 211 CA CYS A 26 0.412 -4.557 3.002 1.00 0.00 C ATOM 212 C CYS A 26 1.120 -5.392 1.933 1.00 0.00 C ATOM 213 O CYS A 26 2.326 -5.259 1.736 1.00 0.00 O ATOM 214 CB CYS A 26 -0.354 -3.381 2.394 1.00 0.00 C ATOM 215 SG CYS A 26 0.618 -1.840 2.219 1.00 0.00 S ATOM 0 H CYS A 26 1.871 -3.238 3.723 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.336 -5.171 3.504 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.723 -3.675 1.411 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.227 -3.175 3.013 1.00 0.00 H new ATOM 220 N THR A 27 0.339 -6.233 1.271 1.00 0.00 N ATOM 221 CA THR A 27 0.875 -7.089 0.227 1.00 0.00 C ATOM 222 C THR A 27 0.440 -6.586 -1.151 1.00 0.00 C ATOM 223 O THR A 27 1.223 -6.606 -2.099 1.00 0.00 O ATOM 224 CB THR A 27 0.434 -8.524 0.518 1.00 0.00 C ATOM 225 OG1 THR A 27 1.657 -9.234 0.697 1.00 0.00 O ATOM 226 CG2 THR A 27 -0.213 -9.195 -0.695 1.00 0.00 C ATOM 0 H THR A 27 -0.662 -6.340 1.438 1.00 0.00 H new ATOM 0 HA THR A 27 1.965 -7.065 0.217 1.00 0.00 H new ATOM 0 HB THR A 27 -0.269 -8.526 1.351 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.464 -10.175 0.892 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.508 -10.212 -0.434 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.094 -8.628 -0.998 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.501 -9.224 -1.518 1.00 0.00 H new ATOM 234 N ASN A 28 -0.809 -6.148 -1.218 1.00 0.00 N ATOM 235 CA ASN A 28 -1.358 -5.642 -2.464 1.00 0.00 C ATOM 236 C ASN A 28 -0.975 -4.169 -2.624 1.00 0.00 C ATOM 237 O ASN A 28 -1.821 -3.286 -2.736 1.00 0.00 O ATOM 238 CB ASN A 28 -2.886 -5.737 -2.471 1.00 0.00 C ATOM 239 CG ASN A 28 -3.344 -7.171 -2.737 1.00 0.00 C ATOM 240 OD1 ASN A 28 -3.390 -7.934 -1.648 1.00 0.00 O flip ATOM 241 ND2 ASN A 28 -3.636 -7.561 -3.856 1.00 0.00 N flip ATOM 0 H ASN A 28 -1.456 -6.133 -0.430 1.00 0.00 H new ATOM 0 HA ASN A 28 -0.955 -6.243 -3.279 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.280 -5.397 -1.513 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.292 -5.074 -3.235 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.579 -6.923 -4.650 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.937 -8.525 -3.998 1.00 0.00 H new ATOM 248 N CYS A 29 0.338 -3.925 -2.632 1.00 0.00 N ATOM 249 CA CYS A 29 0.869 -2.585 -2.778 1.00 0.00 C ATOM 250 C CYS A 29 1.168 -2.310 -4.243 1.00 0.00 C ATOM 251 O CYS A 29 0.885 -3.170 -5.076 1.00 0.00 O ATOM 252 CB CYS A 29 2.130 -2.443 -1.931 1.00 0.00 C ATOM 253 SG CYS A 29 2.156 -0.789 -1.196 1.00 0.00 S ATOM 0 H CYS A 29 1.050 -4.650 -2.538 1.00 0.00 H new ATOM 0 HA CYS A 29 0.135 -1.857 -2.434 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.148 -3.203 -1.150 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.017 -2.597 -2.546 1.00 0.00 H new ATOM 258 N SER A 30 1.722 -1.141 -4.530 1.00 0.00 N ATOM 259 CA SER A 30 2.044 -0.782 -5.900 1.00 0.00 C ATOM 260 C SER A 30 2.744 0.577 -5.934 1.00 0.00 C ATOM 261 O SER A 30 3.532 0.853 -6.838 1.00 0.00 O ATOM 262 CB SER A 30 0.787 -0.755 -6.774 1.00 0.00 C ATOM 263 OG SER A 30 1.081 -1.029 -8.141 1.00 0.00 O ATOM 0 H SER A 30 1.956 -0.430 -3.837 1.00 0.00 H new ATOM 0 HA SER A 30 2.716 -1.540 -6.303 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.072 -1.489 -6.403 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.311 0.222 -6.694 1.00 0.00 H new ATOM 0 HG SER A 30 0.253 -1.004 -8.665 1.00 0.00 H new ATOM 269 N CYS A 31 2.428 1.394 -4.939 1.00 0.00 N ATOM 270 CA CYS A 31 3.018 2.719 -4.843 1.00 0.00 C ATOM 271 C CYS A 31 4.466 2.638 -5.330 1.00 0.00 C ATOM 272 O CYS A 31 5.199 1.725 -4.955 1.00 0.00 O ATOM 273 CB CYS A 31 2.923 3.278 -3.423 1.00 0.00 C ATOM 274 SG CYS A 31 3.194 2.050 -2.094 1.00 0.00 S ATOM 0 H CYS A 31 1.772 1.164 -4.193 1.00 0.00 H new ATOM 0 HA CYS A 31 2.463 3.413 -5.474 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.655 4.078 -3.313 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.938 3.726 -3.289 1.00 0.00 H new ATOM 279 N LYS A 32 4.833 3.605 -6.158 1.00 0.00 N ATOM 280 CA LYS A 32 6.181 3.654 -6.700 1.00 0.00 C ATOM 281 C LYS A 32 7.166 3.976 -5.574 1.00 0.00 C ATOM 282 O LYS A 32 8.377 3.839 -5.747 1.00 0.00 O ATOM 283 CB LYS A 32 6.250 4.630 -7.874 1.00 0.00 C ATOM 284 CG LYS A 32 7.638 4.613 -8.521 1.00 0.00 C ATOM 285 CD LYS A 32 7.540 4.329 -10.021 1.00 0.00 C ATOM 286 CE LYS A 32 8.450 5.267 -10.817 1.00 0.00 C ATOM 287 NZ LYS A 32 9.834 5.212 -10.297 1.00 0.00 N ATOM 0 H LYS A 32 4.221 4.360 -6.467 1.00 0.00 H new ATOM 0 HA LYS A 32 6.465 2.683 -7.105 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.496 4.366 -8.616 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.018 5.637 -7.528 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.130 5.572 -8.360 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.257 3.853 -8.043 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.818 3.293 -10.218 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.508 4.450 -10.351 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.440 4.986 -11.870 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.073 6.288 -10.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.501 5.452 -11.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.939 5.892 -9.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.036 4.253 -9.950 1.00 0.00 H new ATOM 301 N SER A 33 6.612 4.395 -4.446 1.00 0.00 N ATOM 302 CA SER A 33 7.428 4.736 -3.294 1.00 0.00 C ATOM 303 C SER A 33 7.708 3.483 -2.462 1.00 0.00 C ATOM 304 O SER A 33 8.196 3.577 -1.336 1.00 0.00 O ATOM 305 CB SER A 33 6.746 5.803 -2.433 1.00 0.00 C ATOM 306 OG SER A 33 7.512 7.002 -2.363 1.00 0.00 O ATOM 0 H SER A 33 5.608 4.506 -4.305 1.00 0.00 H new ATOM 0 HA SER A 33 8.373 5.145 -3.653 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.761 6.025 -2.844 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.591 5.413 -1.427 1.00 0.00 H new ATOM 0 HG SER A 33 7.043 7.658 -1.806 1.00 0.00 H new ATOM 312 N CYS A 34 7.388 2.339 -3.048 1.00 0.00 N ATOM 313 CA CYS A 34 7.600 1.068 -2.375 1.00 0.00 C ATOM 314 C CYS A 34 8.761 0.348 -3.064 1.00 0.00 C ATOM 315 O CYS A 34 9.798 0.105 -2.449 1.00 0.00 O ATOM 316 CB CYS A 34 6.329 0.218 -2.359 1.00 0.00 C ATOM 317 SG CYS A 34 6.248 -1.018 -1.011 1.00 0.00 S ATOM 0 H CYS A 34 6.983 2.265 -3.981 1.00 0.00 H new ATOM 0 HA CYS A 34 7.853 1.244 -1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.467 0.880 -2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.244 -0.301 -3.314 1.00 0.00 H new ATOM 322 N LYS A 35 8.547 0.024 -4.330 1.00 0.00 N ATOM 323 CA LYS A 35 9.563 -0.664 -5.108 1.00 0.00 C ATOM 324 C LYS A 35 10.098 0.281 -6.187 1.00 0.00 C ATOM 325 O LYS A 35 10.618 1.351 -5.878 1.00 0.00 O ATOM 326 CB LYS A 35 9.013 -1.980 -5.661 1.00 0.00 C ATOM 327 CG LYS A 35 8.529 -2.890 -4.529 1.00 0.00 C ATOM 328 CD LYS A 35 7.958 -4.197 -5.084 1.00 0.00 C ATOM 329 CE LYS A 35 8.868 -5.379 -4.747 1.00 0.00 C ATOM 330 NZ LYS A 35 9.029 -6.262 -5.923 1.00 0.00 N ATOM 0 H LYS A 35 7.685 0.225 -4.837 1.00 0.00 H new ATOM 0 HA LYS A 35 10.408 -0.939 -4.476 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.190 -1.775 -6.345 1.00 0.00 H new ATOM 0 HB3 LYS A 35 9.787 -2.489 -6.236 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.356 -3.108 -3.854 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.767 -2.375 -3.944 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.964 -4.369 -4.670 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.844 -4.118 -6.165 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.843 -5.014 -4.423 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.447 -5.944 -3.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.650 -7.059 -5.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.099 -6.625 -6.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.452 -5.724 -6.706 1.00 0.00 H new TER 344 LYS A 35 HETATM 345 CD CD A 101 2.757 2.722 0.044 1.00 0.00 CD HETATM 346 CD CD A 102 4.300 -0.891 0.272 1.00 0.00 CD HETATM 347 CD CD A 103 0.132 -0.518 0.409 1.00 0.00 CD