USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 202 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 5 THR OG1 : rot 180:sc= 0.0345 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -2.37 K(o=-2.4,f=-8!) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -30:sc= 0.232 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N CYS A 3 6.666 2.380 1.089 1.00 0.00 N ATOM 30 CA CYS A 3 7.129 3.605 1.731 1.00 0.00 C ATOM 31 C CYS A 3 8.653 3.651 1.780 1.00 0.00 C ATOM 32 O CYS A 3 9.329 2.810 1.188 1.00 0.00 O ATOM 33 CB CYS A 3 6.559 3.710 3.147 1.00 0.00 C ATOM 34 SG CYS A 3 4.993 2.811 3.387 1.00 0.00 S ATOM 0 HA CYS A 3 6.776 4.451 1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.296 3.328 3.853 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.402 4.762 3.387 1.00 0.00 H new ATOM 39 N ALA A 4 9.187 4.639 2.489 1.00 0.00 N ATOM 40 CA ALA A 4 10.631 4.794 2.618 1.00 0.00 C ATOM 41 C ALA A 4 11.168 3.981 3.791 1.00 0.00 C ATOM 42 O ALA A 4 10.937 4.320 4.952 1.00 0.00 O ATOM 43 CB ALA A 4 10.992 6.263 2.781 1.00 0.00 C ATOM 0 H ALA A 4 8.641 5.345 2.983 1.00 0.00 H new ATOM 0 HA ALA A 4 11.095 4.417 1.707 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.073 6.364 2.876 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.651 6.820 1.909 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.511 6.659 3.675 1.00 0.00 H new ATOM 49 N THR A 5 11.886 2.906 3.481 1.00 0.00 N ATOM 50 CA THR A 5 12.454 2.044 4.510 1.00 0.00 C ATOM 51 C THR A 5 13.786 2.591 5.012 1.00 0.00 C ATOM 52 O THR A 5 14.320 3.554 4.462 1.00 0.00 O ATOM 53 CB THR A 5 12.665 0.610 3.988 1.00 0.00 C ATOM 54 OG1 THR A 5 13.137 0.645 2.637 1.00 0.00 O ATOM 55 CG2 THR A 5 11.371 -0.187 4.059 1.00 0.00 C ATOM 0 H THR A 5 12.088 2.612 2.525 1.00 0.00 H new ATOM 0 HA THR A 5 11.740 2.022 5.333 1.00 0.00 H new ATOM 0 HB THR A 5 13.408 0.122 4.619 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.270 -0.270 2.313 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.544 -1.196 3.685 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.030 -0.237 5.093 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.610 0.300 3.449 1.00 0.00 H new ATOM 63 N LYS A 6 14.319 1.970 6.058 1.00 0.00 N ATOM 64 CA LYS A 6 15.590 2.392 6.634 1.00 0.00 C ATOM 65 C LYS A 6 16.640 2.595 5.545 1.00 0.00 C ATOM 66 O LYS A 6 16.787 1.765 4.649 1.00 0.00 O ATOM 67 CB LYS A 6 16.085 1.357 7.646 1.00 0.00 C ATOM 68 CG LYS A 6 17.341 1.781 8.386 1.00 0.00 C ATOM 69 CD LYS A 6 17.658 0.838 9.534 1.00 0.00 C ATOM 70 CE LYS A 6 19.145 0.829 9.855 1.00 0.00 C ATOM 71 NZ LYS A 6 19.533 -0.364 10.657 1.00 0.00 N ATOM 0 H LYS A 6 13.890 1.171 6.525 1.00 0.00 H new ATOM 0 HA LYS A 6 15.431 3.342 7.144 1.00 0.00 H new ATOM 0 HB2 LYS A 6 15.294 1.163 8.371 1.00 0.00 H new ATOM 0 HB3 LYS A 6 16.279 0.418 7.127 1.00 0.00 H new ATOM 0 HG2 LYS A 6 18.182 1.807 7.693 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.214 2.793 8.770 1.00 0.00 H new ATOM 0 HD2 LYS A 6 17.096 1.138 10.418 1.00 0.00 H new ATOM 0 HD3 LYS A 6 17.334 -0.171 9.277 1.00 0.00 H new ATOM 0 HE2 LYS A 6 19.717 0.844 8.927 1.00 0.00 H new ATOM 0 HE3 LYS A 6 19.403 1.735 10.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 20.554 -0.333 10.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 19.007 -0.366 11.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 19.310 -1.228 10.123 1.00 0.00 H new ATOM 85 N GLY A 7 17.367 3.705 5.630 1.00 0.00 N ATOM 86 CA GLY A 7 18.394 3.995 4.647 1.00 0.00 C ATOM 87 C GLY A 7 17.873 4.830 3.494 1.00 0.00 C ATOM 88 O GLY A 7 18.648 5.473 2.785 1.00 0.00 O ATOM 0 H GLY A 7 17.263 4.408 6.362 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.217 4.522 5.130 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.798 3.059 4.261 1.00 0.00 H new ATOM 92 N ILE A 8 16.558 4.819 3.304 1.00 0.00 N ATOM 93 CA ILE A 8 15.936 5.581 2.229 1.00 0.00 C ATOM 94 C ILE A 8 15.668 7.020 2.657 1.00 0.00 C ATOM 95 O ILE A 8 15.043 7.266 3.688 1.00 0.00 O ATOM 96 CB ILE A 8 14.612 4.937 1.777 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.806 3.440 1.526 1.00 0.00 C ATOM 98 CG2 ILE A 8 14.088 5.626 0.525 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.753 3.137 0.386 1.00 0.00 C ATOM 0 H ILE A 8 15.903 4.291 3.881 1.00 0.00 H new ATOM 0 HA ILE A 8 16.637 5.578 1.394 1.00 0.00 H new ATOM 0 HB ILE A 8 13.876 5.060 2.571 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.184 2.973 2.436 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.838 2.987 1.314 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.152 5.160 0.218 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.916 6.681 0.736 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.821 5.531 -0.276 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.843 2.057 0.265 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.366 3.574 -0.534 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.733 3.560 0.605 1.00 0.00 H new ATOM 111 N LYS A 9 16.145 7.967 1.857 1.00 0.00 N ATOM 112 CA LYS A 9 15.956 9.383 2.150 1.00 0.00 C ATOM 113 C LYS A 9 14.484 9.695 2.400 1.00 0.00 C ATOM 114 O LYS A 9 13.602 9.159 1.727 1.00 0.00 O ATOM 115 CB LYS A 9 16.481 10.239 0.995 1.00 0.00 C ATOM 116 CG LYS A 9 17.976 10.102 0.767 1.00 0.00 C ATOM 117 CD LYS A 9 18.731 11.319 1.274 1.00 0.00 C ATOM 118 CE LYS A 9 20.213 11.236 0.939 1.00 0.00 C ATOM 119 NZ LYS A 9 20.997 10.620 2.045 1.00 0.00 N ATOM 0 H LYS A 9 16.666 7.780 1.000 1.00 0.00 H new ATOM 0 HA LYS A 9 16.518 9.619 3.054 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.956 9.962 0.081 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.247 11.285 1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.342 9.209 1.273 1.00 0.00 H new ATOM 0 HG3 LYS A 9 18.172 9.968 -0.297 1.00 0.00 H new ATOM 0 HD2 LYS A 9 18.307 12.221 0.833 1.00 0.00 H new ATOM 0 HD3 LYS A 9 18.605 11.403 2.353 1.00 0.00 H new ATOM 0 HE2 LYS A 9 20.348 10.651 0.029 1.00 0.00 H new ATOM 0 HE3 LYS A 9 20.596 12.236 0.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 22.002 10.581 1.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 20.889 11.192 2.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 20.649 9.656 2.223 1.00 0.00 H new ATOM 133 N CYS A 10 14.225 10.566 3.370 1.00 0.00 N ATOM 134 CA CYS A 10 12.860 10.950 3.708 1.00 0.00 C ATOM 135 C CYS A 10 12.679 12.462 3.603 1.00 0.00 C ATOM 136 O CYS A 10 11.810 13.040 4.255 1.00 0.00 O ATOM 137 CB CYS A 10 12.510 10.480 5.121 1.00 0.00 C ATOM 138 SG CYS A 10 13.280 11.468 6.445 1.00 0.00 S ATOM 0 H CYS A 10 14.943 11.019 3.936 1.00 0.00 H new ATOM 0 HA CYS A 10 12.188 10.471 2.997 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.427 10.508 5.244 1.00 0.00 H new ATOM 0 HB3 CYS A 10 12.817 9.440 5.233 1.00 0.00 H new ATOM 143 N ASN A 11 13.506 13.096 2.779 1.00 0.00 N ATOM 144 CA ASN A 11 13.438 14.540 2.589 1.00 0.00 C ATOM 145 C ASN A 11 12.038 14.967 2.159 1.00 0.00 C ATOM 146 O ASN A 11 11.630 16.107 2.382 1.00 0.00 O ATOM 147 CB ASN A 11 14.463 14.987 1.543 1.00 0.00 C ATOM 148 CG ASN A 11 15.876 14.576 1.907 1.00 0.00 C ATOM 149 OD1 ASN A 11 16.161 13.393 2.098 1.00 0.00 O ATOM 150 ND2 ASN A 11 16.770 15.553 2.005 1.00 0.00 N ATOM 0 H ASN A 11 14.231 12.632 2.232 1.00 0.00 H new ATOM 0 HA ASN A 11 13.668 15.018 3.541 1.00 0.00 H new ATOM 0 HB2 ASN A 11 14.201 14.559 0.575 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.419 16.071 1.435 1.00 0.00 H new ATOM 0 HD21 ASN A 11 17.737 15.337 2.247 1.00 0.00 H new ATOM 0 HD22 ASN A 11 16.490 16.519 1.838 1.00 0.00 H new ATOM 157 N ASP A 12 11.307 14.044 1.543 1.00 0.00 N ATOM 158 CA ASP A 12 9.952 14.324 1.084 1.00 0.00 C ATOM 159 C ASP A 12 9.042 13.120 1.309 1.00 0.00 C ATOM 160 O ASP A 12 7.898 13.266 1.739 1.00 0.00 O ATOM 161 CB ASP A 12 9.960 14.701 -0.398 1.00 0.00 C ATOM 162 CG ASP A 12 8.804 15.607 -0.772 1.00 0.00 C ATOM 163 OD1 ASP A 12 9.059 16.768 -1.156 1.00 0.00 O ATOM 164 OD2 ASP A 12 7.643 15.155 -0.681 1.00 0.00 O ATOM 0 H ASP A 12 11.630 13.096 1.350 1.00 0.00 H new ATOM 0 HA ASP A 12 9.566 15.163 1.663 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.900 15.198 -0.638 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.916 13.794 -1.001 1.00 0.00 H new ATOM 169 N ILE A 13 9.559 11.931 1.016 1.00 0.00 N ATOM 170 CA ILE A 13 8.794 10.703 1.187 1.00 0.00 C ATOM 171 C ILE A 13 8.757 10.277 2.651 1.00 0.00 C ATOM 172 O ILE A 13 9.737 10.435 3.379 1.00 0.00 O ATOM 173 CB ILE A 13 9.378 9.553 0.345 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.421 8.360 0.337 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.741 9.143 0.881 1.00 0.00 C ATOM 176 CD1 ILE A 13 8.528 7.507 -0.908 1.00 0.00 C ATOM 0 H ILE A 13 10.504 11.793 0.659 1.00 0.00 H new ATOM 0 HA ILE A 13 7.780 10.914 0.846 1.00 0.00 H new ATOM 0 HB ILE A 13 9.503 9.901 -0.681 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.620 7.739 1.211 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.398 8.725 0.431 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.140 8.329 0.275 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.420 9.995 0.838 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.641 8.811 1.914 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.821 6.680 -0.844 1.00 0.00 H new ATOM 0 HD12 ILE A 13 8.300 8.113 -1.785 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.541 7.112 -0.993 1.00 0.00 H new ATOM 188 N HIS A 14 7.620 9.735 3.076 1.00 0.00 N ATOM 189 CA HIS A 14 7.456 9.283 4.453 1.00 0.00 C ATOM 190 C HIS A 14 7.747 7.790 4.574 1.00 0.00 C ATOM 191 O HIS A 14 7.649 7.047 3.597 1.00 0.00 O ATOM 192 CB HIS A 14 6.039 9.580 4.943 1.00 0.00 C ATOM 193 CG HIS A 14 5.651 11.021 4.819 1.00 0.00 C ATOM 194 ND1 HIS A 14 4.969 11.526 3.733 1.00 0.00 N ATOM 195 CD2 HIS A 14 5.853 12.067 5.654 1.00 0.00 C ATOM 196 CE1 HIS A 14 4.769 12.821 3.904 1.00 0.00 C ATOM 197 NE2 HIS A 14 5.296 13.174 5.063 1.00 0.00 N ATOM 0 H HIS A 14 6.799 9.598 2.487 1.00 0.00 H new ATOM 0 HA HIS A 14 8.169 9.825 5.075 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.333 8.972 4.377 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.954 9.278 5.987 1.00 0.00 H new ATOM 0 HD2 HIS A 14 6.358 12.036 6.608 1.00 0.00 H new ATOM 0 HE1 HIS A 14 4.261 13.479 3.214 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.290 14.116 5.455 1.00 0.00 H new ATOM 205 N CYS A 15 8.105 7.358 5.778 1.00 0.00 N ATOM 206 CA CYS A 15 8.412 5.955 6.027 1.00 0.00 C ATOM 207 C CYS A 15 7.160 5.191 6.449 1.00 0.00 C ATOM 208 O CYS A 15 6.222 5.769 6.998 1.00 0.00 O ATOM 209 CB CYS A 15 9.487 5.830 7.108 1.00 0.00 C ATOM 210 SG CYS A 15 10.705 7.184 7.105 1.00 0.00 S ATOM 0 H CYS A 15 8.190 7.960 6.597 1.00 0.00 H new ATOM 0 HA CYS A 15 8.787 5.521 5.100 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.003 5.793 8.084 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.011 4.884 6.976 1.00 0.00 H new ATOM 215 N CYS A 16 7.152 3.888 6.188 1.00 0.00 N ATOM 216 CA CYS A 16 6.017 3.044 6.539 1.00 0.00 C ATOM 217 C CYS A 16 5.799 3.026 8.049 1.00 0.00 C ATOM 218 O CYS A 16 6.732 3.235 8.824 1.00 0.00 O ATOM 219 CB CYS A 16 6.237 1.618 6.028 1.00 0.00 C ATOM 220 SG CYS A 16 5.518 1.299 4.385 1.00 0.00 S ATOM 0 H CYS A 16 7.920 3.394 5.734 1.00 0.00 H new ATOM 0 HA CYS A 16 5.127 3.460 6.066 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.308 1.418 5.989 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.808 0.917 6.743 1.00 0.00 H new ATOM 225 N SER A 17 4.560 2.775 8.460 1.00 0.00 N ATOM 226 CA SER A 17 4.218 2.733 9.877 1.00 0.00 C ATOM 227 C SER A 17 5.171 1.818 10.639 1.00 0.00 C ATOM 228 O SER A 17 5.111 0.595 10.512 1.00 0.00 O ATOM 229 CB SER A 17 2.776 2.255 10.061 1.00 0.00 C ATOM 230 OG SER A 17 1.855 3.208 9.560 1.00 0.00 O ATOM 0 H SER A 17 3.776 2.598 7.832 1.00 0.00 H new ATOM 0 HA SER A 17 4.313 3.742 10.279 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.636 1.304 9.547 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.581 2.077 11.118 1.00 0.00 H new ATOM 0 HG SER A 17 0.941 2.878 9.688 1.00 0.00 H new ATOM 236 N GLY A 18 6.052 2.419 11.433 1.00 0.00 N ATOM 237 CA GLY A 18 7.006 1.645 12.205 1.00 0.00 C ATOM 238 C GLY A 18 8.410 2.209 12.125 1.00 0.00 C ATOM 239 O GLY A 18 9.282 1.837 12.912 1.00 0.00 O ATOM 0 H GLY A 18 6.122 3.429 11.555 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.688 1.617 13.247 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.010 0.616 11.845 1.00 0.00 H new ATOM 243 N LEU A 19 8.632 3.108 11.173 1.00 0.00 N ATOM 244 CA LEU A 19 9.942 3.724 10.992 1.00 0.00 C ATOM 245 C LEU A 19 9.875 5.228 11.239 1.00 0.00 C ATOM 246 O LEU A 19 8.825 5.850 11.071 1.00 0.00 O ATOM 247 CB LEU A 19 10.466 3.451 9.581 1.00 0.00 C ATOM 248 CG LEU A 19 10.801 1.994 9.261 1.00 0.00 C ATOM 249 CD1 LEU A 19 11.078 1.824 7.775 1.00 0.00 C ATOM 250 CD2 LEU A 19 11.993 1.527 10.084 1.00 0.00 C ATOM 0 H LEU A 19 7.922 3.427 10.514 1.00 0.00 H new ATOM 0 HA LEU A 19 10.626 3.285 11.718 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.721 3.798 8.865 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.362 4.052 9.425 1.00 0.00 H new ATOM 0 HG LEU A 19 9.941 1.378 9.523 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.315 0.781 7.566 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.197 2.118 7.205 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.922 2.452 7.488 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.217 0.488 9.843 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.859 2.148 9.854 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.758 1.611 11.145 1.00 0.00 H new ATOM 262 N LYS A 20 11.002 5.808 11.638 1.00 0.00 N ATOM 263 CA LYS A 20 11.074 7.239 11.905 1.00 0.00 C ATOM 264 C LYS A 20 11.859 7.958 10.812 1.00 0.00 C ATOM 265 O LYS A 20 12.850 7.436 10.301 1.00 0.00 O ATOM 266 CB LYS A 20 11.725 7.493 13.267 1.00 0.00 C ATOM 267 CG LYS A 20 10.743 7.462 14.425 1.00 0.00 C ATOM 268 CD LYS A 20 10.019 8.789 14.579 1.00 0.00 C ATOM 269 CE LYS A 20 10.668 9.657 15.646 1.00 0.00 C ATOM 270 NZ LYS A 20 9.747 9.913 16.788 1.00 0.00 N ATOM 0 H LYS A 20 11.879 5.308 11.784 1.00 0.00 H new ATOM 0 HA LYS A 20 10.058 7.632 11.916 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.498 6.743 13.437 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.221 8.463 13.248 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.016 6.666 14.265 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.274 7.227 15.347 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.021 9.319 13.626 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.976 8.608 14.840 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.572 9.169 16.011 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.973 10.606 15.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.226 10.508 17.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.895 10.401 16.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.475 9.009 17.224 1.00 0.00 H new ATOM 284 N CYS A 21 11.411 9.158 10.460 1.00 0.00 N ATOM 285 CA CYS A 21 12.072 9.949 9.429 1.00 0.00 C ATOM 286 C CYS A 21 13.092 10.903 10.046 1.00 0.00 C ATOM 287 O CYS A 21 12.743 11.992 10.502 1.00 0.00 O ATOM 288 CB CYS A 21 11.040 10.741 8.624 1.00 0.00 C ATOM 289 SG CYS A 21 11.757 12.042 7.571 1.00 0.00 S ATOM 0 H CYS A 21 10.592 9.604 10.874 1.00 0.00 H new ATOM 0 HA CYS A 21 12.596 9.265 8.762 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.477 10.050 7.997 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.330 11.197 9.313 1.00 0.00 H new ATOM 294 N ASP A 22 14.353 10.485 10.055 1.00 0.00 N ATOM 295 CA ASP A 22 15.424 11.302 10.614 1.00 0.00 C ATOM 296 C ASP A 22 15.568 12.611 9.845 1.00 0.00 C ATOM 297 O ASP A 22 16.119 12.638 8.744 1.00 0.00 O ATOM 298 CB ASP A 22 16.746 10.533 10.589 1.00 0.00 C ATOM 299 CG ASP A 22 17.677 10.944 11.713 1.00 0.00 C ATOM 300 OD1 ASP A 22 17.732 12.152 12.026 1.00 0.00 O ATOM 301 OD2 ASP A 22 18.349 10.058 12.280 1.00 0.00 O ATOM 0 H ASP A 22 14.658 9.586 9.682 1.00 0.00 H new ATOM 0 HA ASP A 22 15.168 11.536 11.647 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.543 9.465 10.662 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.241 10.699 9.632 1.00 0.00 H new ATOM 306 N SER A 23 15.068 13.694 10.430 1.00 0.00 N ATOM 307 CA SER A 23 15.136 15.006 9.797 1.00 0.00 C ATOM 308 C SER A 23 16.559 15.556 9.840 1.00 0.00 C ATOM 309 O SER A 23 16.880 16.531 9.161 1.00 0.00 O ATOM 310 CB SER A 23 14.180 15.979 10.489 1.00 0.00 C ATOM 311 OG SER A 23 14.265 17.272 9.915 1.00 0.00 O ATOM 0 H SER A 23 14.611 13.689 11.342 1.00 0.00 H new ATOM 0 HA SER A 23 14.839 14.896 8.754 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.158 15.609 10.409 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.417 16.033 11.552 1.00 0.00 H new ATOM 0 HG SER A 23 15.173 17.421 9.578 1.00 0.00 H new ATOM 317 N LYS A 24 17.407 14.923 10.643 1.00 0.00 N ATOM 318 CA LYS A 24 18.796 15.346 10.776 1.00 0.00 C ATOM 319 C LYS A 24 19.657 14.739 9.674 1.00 0.00 C ATOM 320 O LYS A 24 20.504 15.416 9.090 1.00 0.00 O ATOM 321 CB LYS A 24 19.345 14.944 12.147 1.00 0.00 C ATOM 322 CG LYS A 24 18.551 15.513 13.310 1.00 0.00 C ATOM 323 CD LYS A 24 19.432 15.741 14.527 1.00 0.00 C ATOM 324 CE LYS A 24 18.771 16.680 15.525 1.00 0.00 C ATOM 325 NZ LYS A 24 19.396 16.585 16.874 1.00 0.00 N ATOM 0 H LYS A 24 17.156 14.114 11.212 1.00 0.00 H new ATOM 0 HA LYS A 24 18.829 16.431 10.683 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.354 13.857 12.221 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.380 15.277 12.227 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.090 16.455 13.011 1.00 0.00 H new ATOM 0 HG3 LYS A 24 17.742 14.830 13.568 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.643 14.786 15.009 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.389 16.158 14.212 1.00 0.00 H new ATOM 0 HE2 LYS A 24 18.844 17.705 15.162 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.710 16.443 15.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.918 17.240 17.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 19.304 15.613 17.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.403 16.836 16.808 1.00 0.00 H new ATOM 339 N ARG A 25 19.435 13.459 9.393 1.00 0.00 N ATOM 340 CA ARG A 25 20.191 12.761 8.360 1.00 0.00 C ATOM 341 C ARG A 25 19.374 12.640 7.077 1.00 0.00 C ATOM 342 O ARG A 25 19.821 12.042 6.097 1.00 0.00 O ATOM 343 CB ARG A 25 20.600 11.370 8.850 1.00 0.00 C ATOM 344 CG ARG A 25 21.548 11.398 10.038 1.00 0.00 C ATOM 345 CD ARG A 25 22.823 10.620 9.751 1.00 0.00 C ATOM 346 NE ARG A 25 23.432 10.097 10.971 1.00 0.00 N ATOM 347 CZ ARG A 25 24.149 10.836 11.810 1.00 0.00 C ATOM 348 NH1 ARG A 25 24.346 12.124 11.562 1.00 0.00 N ATOM 349 NH2 ARG A 25 24.670 10.288 12.900 1.00 0.00 N ATOM 0 H ARG A 25 18.738 12.884 9.866 1.00 0.00 H new ATOM 0 HA ARG A 25 21.088 13.342 8.146 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.704 10.812 9.124 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.074 10.830 8.030 1.00 0.00 H new ATOM 0 HG2 ARG A 25 21.798 12.431 10.282 1.00 0.00 H new ATOM 0 HG3 ARG A 25 21.051 10.976 10.911 1.00 0.00 H new ATOM 0 HD2 ARG A 25 22.600 9.795 9.075 1.00 0.00 H new ATOM 0 HD3 ARG A 25 23.535 11.267 9.239 1.00 0.00 H new ATOM 0 HE ARG A 25 23.299 9.110 11.191 1.00 0.00 H new ATOM 0 HH11 ARG A 25 23.946 12.549 10.725 1.00 0.00 H new ATOM 0 HH12 ARG A 25 24.897 12.689 12.208 1.00 0.00 H new ATOM 0 HH21 ARG A 25 24.520 9.298 13.095 1.00 0.00 H new ATOM 0 HH22 ARG A 25 25.220 10.857 13.543 1.00 0.00 H new ATOM 363 N LYS A 26 18.175 13.211 7.089 1.00 0.00 N ATOM 364 CA LYS A 26 17.295 13.169 5.927 1.00 0.00 C ATOM 365 C LYS A 26 17.102 11.736 5.443 1.00 0.00 C ATOM 366 O LYS A 26 17.096 11.472 4.240 1.00 0.00 O ATOM 367 CB LYS A 26 17.867 14.028 4.797 1.00 0.00 C ATOM 368 CG LYS A 26 18.366 15.386 5.259 1.00 0.00 C ATOM 369 CD LYS A 26 17.234 16.241 5.803 1.00 0.00 C ATOM 370 CE LYS A 26 17.439 17.712 5.475 1.00 0.00 C ATOM 371 NZ LYS A 26 16.416 18.574 6.130 1.00 0.00 N ATOM 0 H LYS A 26 17.790 13.709 7.891 1.00 0.00 H new ATOM 0 HA LYS A 26 16.325 13.568 6.222 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.688 13.490 4.323 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.099 14.172 4.037 1.00 0.00 H new ATOM 0 HG2 LYS A 26 19.125 15.253 6.030 1.00 0.00 H new ATOM 0 HG3 LYS A 26 18.844 15.901 4.426 1.00 0.00 H new ATOM 0 HD2 LYS A 26 16.287 15.902 5.383 1.00 0.00 H new ATOM 0 HD3 LYS A 26 17.168 16.114 6.884 1.00 0.00 H new ATOM 0 HE2 LYS A 26 18.434 18.021 5.797 1.00 0.00 H new ATOM 0 HE3 LYS A 26 17.395 17.853 4.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 16.590 19.569 5.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.468 18.297 5.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 16.475 18.459 7.162 1.00 0.00 H new ATOM 385 N VAL A 27 16.942 10.813 6.386 1.00 0.00 N ATOM 386 CA VAL A 27 16.746 9.407 6.055 1.00 0.00 C ATOM 387 C VAL A 27 15.919 8.701 7.123 1.00 0.00 C ATOM 388 O VAL A 27 15.800 9.182 8.251 1.00 0.00 O ATOM 389 CB VAL A 27 18.092 8.674 5.896 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.809 9.141 4.639 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.962 8.887 7.126 1.00 0.00 C ATOM 0 H VAL A 27 16.944 11.014 7.386 1.00 0.00 H new ATOM 0 HA VAL A 27 16.210 9.378 5.106 1.00 0.00 H new ATOM 0 HB VAL A 27 17.896 7.606 5.798 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.757 8.612 4.543 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.188 8.933 3.767 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.996 10.213 4.704 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.909 8.363 6.997 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.152 9.952 7.257 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.449 8.499 8.006 1.00 0.00 H new ATOM 401 N CYS A 28 15.348 7.557 6.762 1.00 0.00 N ATOM 402 CA CYS A 28 14.531 6.783 7.689 1.00 0.00 C ATOM 403 C CYS A 28 15.404 5.913 8.588 1.00 0.00 C ATOM 404 O CYS A 28 16.411 5.359 8.146 1.00 0.00 O ATOM 405 CB CYS A 28 13.540 5.907 6.919 1.00 0.00 C ATOM 406 SG CYS A 28 12.302 6.845 5.967 1.00 0.00 S ATOM 0 H CYS A 28 15.436 7.145 5.833 1.00 0.00 H new ATOM 0 HA CYS A 28 13.977 7.481 8.316 1.00 0.00 H new ATOM 0 HB2 CYS A 28 14.095 5.262 6.237 1.00 0.00 H new ATOM 0 HB3 CYS A 28 13.023 5.256 7.624 1.00 0.00 H new ATOM 411 N VAL A 29 15.012 5.797 9.852 1.00 0.00 N ATOM 412 CA VAL A 29 15.757 4.994 10.814 1.00 0.00 C ATOM 413 C VAL A 29 14.830 4.061 11.586 1.00 0.00 C ATOM 414 O VAL A 29 13.611 4.232 11.578 1.00 0.00 O ATOM 415 CB VAL A 29 16.523 5.881 11.812 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.630 6.648 11.105 1.00 0.00 C ATOM 417 CG2 VAL A 29 15.570 6.833 12.519 1.00 0.00 C ATOM 0 H VAL A 29 14.182 6.249 10.234 1.00 0.00 H new ATOM 0 HA VAL A 29 16.472 4.401 10.244 1.00 0.00 H new ATOM 0 HB VAL A 29 16.982 5.239 12.564 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.160 7.269 11.827 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.327 5.944 10.651 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.197 7.281 10.330 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.129 7.452 13.221 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.080 7.470 11.783 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.818 6.259 13.060 1.00 0.00 H new