USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=10 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 -160: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 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= 0.655 F(o=-0.052,f=0.65) 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= -0.311 K(o=-0.31,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+ 177:sc= 0.561 (180deg=0.558) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 8 -9.671 -7.981 -3.626 1.00 0.00 N ATOM 2 CA ASP A 8 -9.494 -6.692 -2.979 1.00 0.00 C ATOM 3 C ASP A 8 -8.036 -6.249 -3.122 1.00 0.00 C ATOM 4 O ASP A 8 -7.120 -7.046 -2.929 1.00 0.00 O ATOM 5 CB ASP A 8 -9.816 -6.778 -1.485 1.00 0.00 C ATOM 6 CG ASP A 8 -10.145 -5.442 -0.816 1.00 0.00 C ATOM 7 OD1 ASP A 8 -9.180 -4.749 -0.428 1.00 0.00 O ATOM 8 OD2 ASP A 8 -11.355 -5.145 -0.710 1.00 0.00 O ATOM 0 HA ASP A 8 -10.169 -5.981 -3.455 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.661 -7.453 -1.349 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.965 -7.225 -0.971 1.00 0.00 H new ATOM 13 N PRO A 9 -7.864 -4.946 -3.470 1.00 0.00 N ATOM 14 CA PRO A 9 -6.534 -4.388 -3.644 1.00 0.00 C ATOM 15 C PRO A 9 -5.858 -4.152 -2.292 1.00 0.00 C ATOM 16 O PRO A 9 -6.464 -4.371 -1.243 1.00 0.00 O ATOM 17 CB PRO A 9 -6.744 -3.107 -4.434 1.00 0.00 C ATOM 18 CG PRO A 9 -8.214 -2.755 -4.273 1.00 0.00 C ATOM 19 CD PRO A 9 -8.926 -3.973 -3.709 1.00 0.00 C ATOM 0 HA PRO A 9 -5.862 -5.062 -4.175 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.107 -2.307 -4.057 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.489 -3.249 -5.484 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.331 -1.901 -3.605 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.646 -2.471 -5.233 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.456 -3.731 -2.788 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.666 -4.359 -4.410 1.00 0.00 H new ATOM 27 N CYS A 10 -4.610 -3.710 -2.357 1.00 0.00 N ATOM 28 CA CYS A 10 -3.846 -3.441 -1.152 1.00 0.00 C ATOM 29 C CYS A 10 -4.342 -2.125 -0.552 1.00 0.00 C ATOM 30 O CYS A 10 -5.026 -1.351 -1.221 1.00 0.00 O ATOM 31 CB CYS A 10 -2.343 -3.411 -1.430 1.00 0.00 C ATOM 32 SG CYS A 10 -1.637 -1.738 -1.660 1.00 0.00 S ATOM 0 H CYS A 10 -4.109 -3.532 -3.227 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.000 -4.247 -0.434 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.825 -3.898 -0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.141 -4.001 -2.324 1.00 0.00 H new ATOM 37 N GLU A 11 -3.977 -1.908 0.704 1.00 0.00 N ATOM 38 CA GLU A 11 -4.376 -0.698 1.402 1.00 0.00 C ATOM 39 C GLU A 11 -3.415 -0.411 2.558 1.00 0.00 C ATOM 40 O GLU A 11 -3.493 -1.005 3.630 1.00 0.00 O ATOM 41 CB GLU A 11 -5.818 -0.803 1.901 1.00 0.00 C ATOM 42 CG GLU A 11 -6.773 -0.039 0.981 1.00 0.00 C ATOM 43 CD GLU A 11 -8.228 -0.254 1.402 1.00 0.00 C ATOM 44 OE1 GLU A 11 -8.466 -0.277 2.629 1.00 0.00 O ATOM 45 OE2 GLU A 11 -9.070 -0.390 0.489 1.00 0.00 O ATOM 0 H GLU A 11 -3.409 -2.551 1.256 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.329 0.135 0.701 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.114 -1.851 1.950 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -5.886 -0.405 2.913 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.536 1.025 1.007 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.636 -0.371 -0.048 1.00 0.00 H new ATOM 52 N CYS A 12 -2.498 0.527 2.309 1.00 0.00 N ATOM 53 CA CYS A 12 -1.514 0.919 3.299 1.00 0.00 C ATOM 54 C CYS A 12 -2.042 2.097 4.104 1.00 0.00 C ATOM 55 O CYS A 12 -2.545 1.885 5.206 1.00 0.00 O ATOM 56 CB CYS A 12 -0.207 1.283 2.599 1.00 0.00 C ATOM 57 SG CYS A 12 -0.391 0.970 0.826 1.00 0.00 S ATOM 0 H CYS A 12 -2.423 1.027 1.423 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.325 0.091 3.982 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.036 2.331 2.774 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.615 0.693 3.003 1.00 0.00 H new ATOM 62 N SER A 13 -1.924 3.297 3.553 1.00 0.00 N ATOM 63 CA SER A 13 -2.396 4.487 4.241 1.00 0.00 C ATOM 64 C SER A 13 -3.462 5.190 3.397 1.00 0.00 C ATOM 65 O SER A 13 -3.762 6.361 3.621 1.00 0.00 O ATOM 66 CB SER A 13 -1.241 5.445 4.541 1.00 0.00 C ATOM 67 OG SER A 13 -0.862 5.407 5.915 1.00 0.00 O ATOM 0 H SER A 13 -1.508 3.470 2.638 1.00 0.00 H new ATOM 0 HA SER A 13 -2.835 4.182 5.191 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.383 5.185 3.921 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.533 6.460 4.273 1.00 0.00 H new ATOM 0 HG SER A 13 -0.367 6.222 6.141 1.00 0.00 H new ATOM 73 N LYS A 14 -4.005 4.444 2.446 1.00 0.00 N ATOM 74 CA LYS A 14 -5.031 4.981 1.569 1.00 0.00 C ATOM 75 C LYS A 14 -5.910 5.954 2.356 1.00 0.00 C ATOM 76 O LYS A 14 -6.298 7.002 1.841 1.00 0.00 O ATOM 77 CB LYS A 14 -5.812 3.848 0.901 1.00 0.00 C ATOM 78 CG LYS A 14 -4.963 3.150 -0.165 1.00 0.00 C ATOM 79 CD LYS A 14 -5.847 2.405 -1.167 1.00 0.00 C ATOM 80 CE LYS A 14 -5.645 2.945 -2.583 1.00 0.00 C ATOM 81 NZ LYS A 14 -6.492 2.205 -3.547 1.00 0.00 N ATOM 0 H LYS A 14 -3.754 3.472 2.264 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.578 5.547 0.755 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.124 3.124 1.654 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.719 4.246 0.446 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.353 3.886 -0.689 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.277 2.450 0.312 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.613 1.341 -1.143 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.894 2.508 -0.881 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.893 4.006 -2.612 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.597 2.854 -2.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.342 2.585 -4.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.237 1.197 -3.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.492 2.313 -3.284 1.00 0.00 H new ATOM 95 N SER A 15 -6.201 5.572 3.591 1.00 0.00 N ATOM 96 CA SER A 15 -7.029 6.398 4.454 1.00 0.00 C ATOM 97 C SER A 15 -6.700 7.877 4.236 1.00 0.00 C ATOM 98 O SER A 15 -7.565 8.737 4.387 1.00 0.00 O ATOM 99 CB SER A 15 -6.836 6.023 5.925 1.00 0.00 C ATOM 100 OG SER A 15 -7.439 6.971 6.801 1.00 0.00 O ATOM 0 H SER A 15 -5.878 4.702 4.015 1.00 0.00 H new ATOM 0 HA SER A 15 -8.073 6.223 4.196 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.264 5.037 6.107 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.771 5.953 6.145 1.00 0.00 H new ATOM 0 HG SER A 15 -7.295 6.695 7.730 1.00 0.00 H new ATOM 106 N GLY A 16 -5.446 8.125 3.886 1.00 0.00 N ATOM 107 CA GLY A 16 -4.992 9.484 3.645 1.00 0.00 C ATOM 108 C GLY A 16 -3.614 9.493 2.980 1.00 0.00 C ATOM 109 O GLY A 16 -2.612 9.803 3.623 1.00 0.00 O ATOM 0 H GLY A 16 -4.731 7.408 3.764 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.709 10.003 3.010 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.948 10.029 4.588 1.00 0.00 H new ATOM 113 N THR A 17 -3.608 9.149 1.701 1.00 0.00 N ATOM 114 CA THR A 17 -2.370 9.113 0.941 1.00 0.00 C ATOM 115 C THR A 17 -1.454 8.006 1.467 1.00 0.00 C ATOM 116 O THR A 17 -1.022 8.048 2.619 1.00 0.00 O ATOM 117 CB THR A 17 -1.738 10.505 1.002 1.00 0.00 C ATOM 118 OG1 THR A 17 -1.851 10.996 -0.331 1.00 0.00 O ATOM 119 CG2 THR A 17 -0.230 10.453 1.254 1.00 0.00 C ATOM 0 H THR A 17 -4.441 8.893 1.171 1.00 0.00 H new ATOM 0 HA THR A 17 -2.554 8.869 -0.105 1.00 0.00 H new ATOM 0 HB THR A 17 -2.217 11.087 1.789 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.467 11.896 -0.382 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.168 11.467 1.288 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.037 9.955 2.204 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.254 9.900 0.449 1.00 0.00 H new ATOM 127 N CYS A 18 -1.184 7.043 0.599 1.00 0.00 N ATOM 128 CA CYS A 18 -0.327 5.927 0.961 1.00 0.00 C ATOM 129 C CYS A 18 0.833 6.466 1.801 1.00 0.00 C ATOM 130 O CYS A 18 1.159 7.650 1.729 1.00 0.00 O ATOM 131 CB CYS A 18 0.165 5.167 -0.272 1.00 0.00 C ATOM 132 SG CYS A 18 1.829 4.426 -0.103 1.00 0.00 S ATOM 0 H CYS A 18 -1.544 7.012 -0.355 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.895 5.205 1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.548 4.375 -0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.171 5.848 -1.123 1.00 0.00 H new ATOM 137 N ASN A 19 1.424 5.571 2.579 1.00 0.00 N ATOM 138 CA ASN A 19 2.541 5.941 3.431 1.00 0.00 C ATOM 139 C ASN A 19 3.473 4.738 3.595 1.00 0.00 C ATOM 140 O ASN A 19 3.732 4.262 4.698 1.00 0.00 O ATOM 141 CB ASN A 19 2.059 6.358 4.823 1.00 0.00 C ATOM 142 CG ASN A 19 3.138 7.149 5.563 1.00 0.00 C ATOM 143 OD1 ASN A 19 2.904 8.456 5.624 1.00 0.00 O flip ATOM 144 ND2 ASN A 19 4.119 6.607 6.048 1.00 0.00 N flip ATOM 0 H ASN A 19 1.150 4.590 2.637 1.00 0.00 H new ATOM 0 HA ASN A 19 3.058 6.778 2.963 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.157 6.963 4.733 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.793 5.472 5.400 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.237 5.597 5.965 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.820 7.164 6.536 1.00 0.00 H new ATOM 151 N CYS A 20 3.975 4.255 2.457 1.00 0.00 N ATOM 152 CA CYS A 20 4.876 3.120 2.436 1.00 0.00 C ATOM 153 C CYS A 20 6.302 3.596 2.672 1.00 0.00 C ATOM 154 O CYS A 20 7.227 2.979 2.146 1.00 0.00 O ATOM 155 CB CYS A 20 4.759 2.402 1.094 1.00 0.00 C ATOM 156 SG CYS A 20 3.465 1.143 1.221 1.00 0.00 S ATOM 0 H CYS A 20 3.766 4.641 1.536 1.00 0.00 H new ATOM 0 HA CYS A 20 4.609 2.421 3.229 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.518 3.114 0.304 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.710 1.941 0.828 1.00 0.00 H new ATOM 161 N GLY A 21 6.453 4.664 3.441 1.00 0.00 N ATOM 162 CA GLY A 21 7.774 5.199 3.727 1.00 0.00 C ATOM 163 C GLY A 21 8.496 4.347 4.773 1.00 0.00 C ATOM 164 O GLY A 21 9.671 4.023 4.611 1.00 0.00 O ATOM 0 H GLY A 21 5.683 5.173 3.875 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.363 5.232 2.810 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.685 6.224 4.086 1.00 0.00 H new ATOM 168 N GLY A 22 7.762 4.007 5.823 1.00 0.00 N ATOM 169 CA GLY A 22 8.318 3.200 6.895 1.00 0.00 C ATOM 170 C GLY A 22 8.594 1.772 6.419 1.00 0.00 C ATOM 171 O GLY A 22 9.748 1.369 6.290 1.00 0.00 O ATOM 0 H GLY A 22 6.787 4.276 5.954 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.242 3.653 7.254 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.625 3.179 7.736 1.00 0.00 H new ATOM 175 N SER A 23 7.514 1.046 6.171 1.00 0.00 N ATOM 176 CA SER A 23 7.625 -0.327 5.712 1.00 0.00 C ATOM 177 C SER A 23 6.266 -0.823 5.212 1.00 0.00 C ATOM 178 O SER A 23 5.227 -0.449 5.753 1.00 0.00 O ATOM 179 CB SER A 23 8.146 -1.239 6.824 1.00 0.00 C ATOM 180 OG SER A 23 7.285 -2.353 7.050 1.00 0.00 O ATOM 0 H SER A 23 6.558 1.383 6.279 1.00 0.00 H new ATOM 0 HA SER A 23 8.340 -0.356 4.890 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.141 -1.598 6.562 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.246 -0.666 7.746 1.00 0.00 H new ATOM 0 HG SER A 23 7.654 -2.911 7.766 1.00 0.00 H new ATOM 186 N CYS A 24 6.319 -1.660 4.185 1.00 0.00 N ATOM 187 CA CYS A 24 5.105 -2.211 3.606 1.00 0.00 C ATOM 188 C CYS A 24 4.423 -3.082 4.663 1.00 0.00 C ATOM 189 O CYS A 24 5.045 -3.979 5.230 1.00 0.00 O ATOM 190 CB CYS A 24 5.394 -2.992 2.323 1.00 0.00 C ATOM 191 SG CYS A 24 5.951 -1.969 0.911 1.00 0.00 S ATOM 0 H CYS A 24 7.183 -1.969 3.740 1.00 0.00 H new ATOM 0 HA CYS A 24 4.436 -1.401 3.316 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.157 -3.741 2.534 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.492 -3.530 2.031 1.00 0.00 H new ATOM 196 N THR A 25 3.152 -2.788 4.894 1.00 0.00 N ATOM 197 CA THR A 25 2.378 -3.533 5.873 1.00 0.00 C ATOM 198 C THR A 25 1.513 -4.587 5.177 1.00 0.00 C ATOM 199 O THR A 25 1.181 -5.612 5.770 1.00 0.00 O ATOM 200 CB THR A 25 1.567 -2.530 6.698 1.00 0.00 C ATOM 201 OG1 THR A 25 0.691 -3.346 7.471 1.00 0.00 O ATOM 202 CG2 THR A 25 0.628 -1.685 5.835 1.00 0.00 C ATOM 0 H THR A 25 2.639 -2.045 4.420 1.00 0.00 H new ATOM 0 HA THR A 25 3.026 -4.086 6.553 1.00 0.00 H new ATOM 0 HB THR A 25 2.246 -1.874 7.243 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.129 -2.777 8.037 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.077 -0.991 6.469 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.211 -1.124 5.104 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.074 -2.337 5.315 1.00 0.00 H new ATOM 210 N CYS A 26 1.172 -4.297 3.931 1.00 0.00 N ATOM 211 CA CYS A 26 0.351 -5.206 3.149 1.00 0.00 C ATOM 212 C CYS A 26 1.278 -6.175 2.411 1.00 0.00 C ATOM 213 O CYS A 26 2.469 -5.907 2.259 1.00 0.00 O ATOM 214 CB CYS A 26 -0.570 -4.453 2.186 1.00 0.00 C ATOM 215 SG CYS A 26 -0.448 -2.629 2.276 1.00 0.00 S ATOM 0 H CYS A 26 1.449 -3.445 3.443 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.307 -5.767 3.812 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.344 -4.768 1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.601 -4.745 2.388 1.00 0.00 H new ATOM 220 N THR A 27 0.696 -7.282 1.973 1.00 0.00 N ATOM 221 CA THR A 27 1.455 -8.292 1.255 1.00 0.00 C ATOM 222 C THR A 27 1.385 -8.041 -0.253 1.00 0.00 C ATOM 223 O THR A 27 2.416 -7.936 -0.917 1.00 0.00 O ATOM 224 CB THR A 27 0.921 -9.666 1.668 1.00 0.00 C ATOM 225 OG1 THR A 27 1.879 -10.141 2.611 1.00 0.00 O ATOM 226 CG2 THR A 27 0.985 -10.685 0.527 1.00 0.00 C ATOM 0 H THR A 27 -0.292 -7.502 2.101 1.00 0.00 H new ATOM 0 HA THR A 27 2.514 -8.248 1.511 1.00 0.00 H new ATOM 0 HB THR A 27 -0.109 -9.568 2.011 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.610 -11.027 2.932 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.595 -11.642 0.872 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.386 -10.330 -0.312 1.00 0.00 H new ATOM 0 HG23 THR A 27 2.020 -10.809 0.207 1.00 0.00 H new ATOM 234 N ASN A 28 0.160 -7.953 -0.749 1.00 0.00 N ATOM 235 CA ASN A 28 -0.059 -7.715 -2.166 1.00 0.00 C ATOM 236 C ASN A 28 -0.037 -6.210 -2.436 1.00 0.00 C ATOM 237 O ASN A 28 -0.932 -5.650 -3.065 1.00 0.00 O ATOM 238 CB ASN A 28 -1.418 -8.257 -2.612 1.00 0.00 C ATOM 239 CG ASN A 28 -1.429 -9.788 -2.599 1.00 0.00 C ATOM 240 OD1 ASN A 28 -1.634 -10.423 -1.578 1.00 0.00 O ATOM 241 ND2 ASN A 28 -1.199 -10.340 -3.786 1.00 0.00 N ATOM 0 H ASN A 28 -0.692 -8.042 -0.195 1.00 0.00 H new ATOM 0 HA ASN A 28 0.731 -8.224 -2.719 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.199 -7.879 -1.952 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.646 -7.897 -3.615 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.187 -11.355 -3.882 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.035 -9.748 -4.600 1.00 0.00 H new ATOM 248 N CYS A 29 1.019 -5.562 -1.939 1.00 0.00 N ATOM 249 CA CYS A 29 1.194 -4.133 -2.108 1.00 0.00 C ATOM 250 C CYS A 29 1.441 -3.820 -3.577 1.00 0.00 C ATOM 251 O CYS A 29 1.619 -4.752 -4.359 1.00 0.00 O ATOM 252 CB CYS A 29 2.360 -3.658 -1.248 1.00 0.00 C ATOM 253 SG CYS A 29 2.169 -1.884 -0.938 1.00 0.00 S ATOM 0 H CYS A 29 1.766 -6.016 -1.414 1.00 0.00 H new ATOM 0 HA CYS A 29 0.293 -3.609 -1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.382 -4.206 -0.306 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.306 -3.854 -1.753 1.00 0.00 H new ATOM 258 N SER A 30 1.448 -2.540 -3.919 1.00 0.00 N ATOM 259 CA SER A 30 1.674 -2.136 -5.297 1.00 0.00 C ATOM 260 C SER A 30 1.758 -0.611 -5.387 1.00 0.00 C ATOM 261 O SER A 30 0.791 0.045 -5.773 1.00 0.00 O ATOM 262 CB SER A 30 0.569 -2.663 -6.215 1.00 0.00 C ATOM 263 OG SER A 30 1.001 -2.755 -7.570 1.00 0.00 O ATOM 0 H SER A 30 1.301 -1.770 -3.267 1.00 0.00 H new ATOM 0 HA SER A 30 2.619 -2.566 -5.629 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.248 -3.646 -5.869 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.298 -2.005 -6.154 1.00 0.00 H new ATOM 0 HG SER A 30 0.269 -3.097 -8.124 1.00 0.00 H new ATOM 269 N CYS A 31 2.920 -0.090 -5.024 1.00 0.00 N ATOM 270 CA CYS A 31 3.142 1.344 -5.060 1.00 0.00 C ATOM 271 C CYS A 31 4.519 1.603 -5.676 1.00 0.00 C ATOM 272 O CYS A 31 5.398 0.746 -5.621 1.00 0.00 O ATOM 273 CB CYS A 31 3.011 1.972 -3.671 1.00 0.00 C ATOM 274 SG CYS A 31 2.121 0.945 -2.445 1.00 0.00 S ATOM 0 H CYS A 31 3.719 -0.637 -4.703 1.00 0.00 H new ATOM 0 HA CYS A 31 2.376 1.817 -5.674 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.009 2.186 -3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.495 2.927 -3.767 1.00 0.00 H new ATOM 279 N LYS A 32 4.663 2.791 -6.246 1.00 0.00 N ATOM 280 CA LYS A 32 5.918 3.173 -6.871 1.00 0.00 C ATOM 281 C LYS A 32 6.849 3.769 -5.812 1.00 0.00 C ATOM 282 O LYS A 32 8.004 4.079 -6.101 1.00 0.00 O ATOM 283 CB LYS A 32 5.664 4.102 -8.060 1.00 0.00 C ATOM 284 CG LYS A 32 5.101 3.326 -9.252 1.00 0.00 C ATOM 285 CD LYS A 32 3.586 3.511 -9.361 1.00 0.00 C ATOM 286 CE LYS A 32 3.074 3.042 -10.725 1.00 0.00 C ATOM 287 NZ LYS A 32 2.684 4.202 -11.557 1.00 0.00 N ATOM 0 H LYS A 32 3.932 3.501 -6.288 1.00 0.00 H new ATOM 0 HA LYS A 32 6.421 2.298 -7.282 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.966 4.887 -7.770 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.594 4.593 -8.348 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.579 3.666 -10.170 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.335 2.267 -9.144 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.089 2.950 -8.569 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.333 4.561 -9.215 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.848 2.466 -11.233 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.219 2.379 -10.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.339 3.867 -12.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.930 4.735 -11.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.508 4.820 -11.699 1.00 0.00 H new ATOM 301 N SER A 33 6.311 3.911 -4.610 1.00 0.00 N ATOM 302 CA SER A 33 7.079 4.465 -3.508 1.00 0.00 C ATOM 303 C SER A 33 7.627 3.336 -2.632 1.00 0.00 C ATOM 304 O SER A 33 8.179 3.587 -1.563 1.00 0.00 O ATOM 305 CB SER A 33 6.229 5.422 -2.669 1.00 0.00 C ATOM 306 OG SER A 33 6.559 6.786 -2.918 1.00 0.00 O ATOM 0 H SER A 33 5.353 3.652 -4.375 1.00 0.00 H new ATOM 0 HA SER A 33 7.912 5.032 -3.924 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.174 5.258 -2.889 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.372 5.202 -1.611 1.00 0.00 H new ATOM 0 HG SER A 33 5.994 7.365 -2.365 1.00 0.00 H new ATOM 312 N CYS A 34 7.455 2.116 -3.120 1.00 0.00 N ATOM 313 CA CYS A 34 7.924 0.948 -2.395 1.00 0.00 C ATOM 314 C CYS A 34 8.408 -0.087 -3.414 1.00 0.00 C ATOM 315 O CYS A 34 9.483 -0.663 -3.256 1.00 0.00 O ATOM 316 CB CYS A 34 6.842 0.380 -1.476 1.00 0.00 C ATOM 317 SG CYS A 34 5.208 0.141 -2.268 1.00 0.00 S ATOM 0 H CYS A 34 6.997 1.912 -4.008 1.00 0.00 H new ATOM 0 HA CYS A 34 8.751 1.230 -1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.184 -0.578 -1.085 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.722 1.048 -0.623 1.00 0.00 H new ATOM 322 N LYS A 35 7.590 -0.291 -4.436 1.00 0.00 N ATOM 323 CA LYS A 35 7.922 -1.246 -5.480 1.00 0.00 C ATOM 324 C LYS A 35 8.844 -0.578 -6.502 1.00 0.00 C ATOM 325 O LYS A 35 9.117 -1.142 -7.560 1.00 0.00 O ATOM 326 CB LYS A 35 6.649 -1.833 -6.092 1.00 0.00 C ATOM 327 CG LYS A 35 6.957 -3.108 -6.879 1.00 0.00 C ATOM 328 CD LYS A 35 6.187 -3.136 -8.201 1.00 0.00 C ATOM 329 CE LYS A 35 7.108 -3.507 -9.365 1.00 0.00 C ATOM 330 NZ LYS A 35 7.712 -2.291 -9.956 1.00 0.00 N ATOM 0 H LYS A 35 6.699 0.188 -4.564 1.00 0.00 H new ATOM 0 HA LYS A 35 8.468 -2.092 -5.063 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.930 -2.053 -5.303 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.185 -1.098 -6.750 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.027 -3.168 -7.076 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.693 -3.981 -6.282 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.371 -3.855 -8.135 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.738 -2.160 -8.385 1.00 0.00 H new ATOM 0 HE2 LYS A 35 7.893 -4.177 -9.016 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.543 -4.046 -10.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.373 -2.564 -10.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 6.963 -1.689 -10.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.225 -1.765 -9.220 1.00 0.00 H new TER 344 LYS A 35 HETATM 345 CD CD A 101 1.635 1.977 -0.451 1.00 0.00 CD HETATM 346 CD CD A 102 4.161 -0.961 -0.135 1.00 0.00 CD HETATM 347 CD CD A 103 -0.031 -1.462 0.379 1.00 0.00 CD