USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 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 Set 1.1: A 11 ASN : amide:sc= -0.173 X(o=-0.17,f=-0.17) USER MOD Set 1.2: A 26 LYS NZ :NH3+ -171:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0359 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 14 HIS : no HE2:sc= 0.0569 X(o=0.057,f=-0.26) 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 -25:sc= 0.24 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N CYS A 3 6.401 2.602 0.957 1.00 0.00 N ATOM 30 CA CYS A 3 6.909 3.809 1.598 1.00 0.00 C ATOM 31 C CYS A 3 8.435 3.813 1.618 1.00 0.00 C ATOM 32 O CYS A 3 9.076 2.953 1.015 1.00 0.00 O ATOM 33 CB CYS A 3 6.369 3.919 3.025 1.00 0.00 C ATOM 34 SG CYS A 3 4.783 3.062 3.288 1.00 0.00 S ATOM 0 HA CYS A 3 6.568 4.668 1.020 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.109 3.512 3.714 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.246 4.973 3.275 1.00 0.00 H new ATOM 39 N ALA A 4 9.009 4.787 2.316 1.00 0.00 N ATOM 40 CA ALA A 4 10.459 4.901 2.418 1.00 0.00 C ATOM 41 C ALA A 4 10.995 4.073 3.580 1.00 0.00 C ATOM 42 O ALA A 4 10.786 4.411 4.746 1.00 0.00 O ATOM 43 CB ALA A 4 10.863 6.360 2.575 1.00 0.00 C ATOM 0 H ALA A 4 8.493 5.508 2.819 1.00 0.00 H new ATOM 0 HA ALA A 4 10.895 4.511 1.498 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.948 6.431 2.650 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.521 6.927 1.709 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.409 6.768 3.478 1.00 0.00 H new ATOM 49 N THR A 5 11.689 2.986 3.256 1.00 0.00 N ATOM 50 CA THR A 5 12.254 2.108 4.273 1.00 0.00 C ATOM 51 C THR A 5 13.601 2.628 4.761 1.00 0.00 C ATOM 52 O THR A 5 14.133 3.602 4.227 1.00 0.00 O ATOM 53 CB THR A 5 12.431 0.674 3.742 1.00 0.00 C ATOM 54 OG1 THR A 5 12.871 0.707 2.380 1.00 0.00 O ATOM 55 CG2 THR A 5 11.128 -0.105 3.840 1.00 0.00 C ATOM 0 H THR A 5 11.873 2.693 2.297 1.00 0.00 H new ATOM 0 HA THR A 5 11.550 2.094 5.105 1.00 0.00 H new ATOM 0 HB THR A 5 13.181 0.174 4.354 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.983 -0.209 2.050 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.278 -1.115 3.459 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.811 -0.154 4.882 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.360 0.395 3.250 1.00 0.00 H new ATOM 63 N LYS A 6 14.150 1.972 5.777 1.00 0.00 N ATOM 64 CA LYS A 6 15.438 2.365 6.336 1.00 0.00 C ATOM 65 C LYS A 6 16.466 2.588 5.231 1.00 0.00 C ATOM 66 O LYS A 6 16.550 1.809 4.283 1.00 0.00 O ATOM 67 CB LYS A 6 15.943 1.298 7.309 1.00 0.00 C ATOM 68 CG LYS A 6 16.591 0.107 6.624 1.00 0.00 C ATOM 69 CD LYS A 6 17.042 -0.938 7.630 1.00 0.00 C ATOM 70 CE LYS A 6 17.104 -2.323 7.004 1.00 0.00 C ATOM 71 NZ LYS A 6 17.485 -3.365 7.998 1.00 0.00 N ATOM 0 H LYS A 6 13.723 1.165 6.231 1.00 0.00 H new ATOM 0 HA LYS A 6 15.300 3.303 6.875 1.00 0.00 H new ATOM 0 HB2 LYS A 6 16.664 1.751 7.990 1.00 0.00 H new ATOM 0 HB3 LYS A 6 15.108 0.947 7.916 1.00 0.00 H new ATOM 0 HG2 LYS A 6 15.884 -0.341 5.925 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.447 0.444 6.040 1.00 0.00 H new ATOM 0 HD2 LYS A 6 18.024 -0.669 8.020 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.355 -0.950 8.476 1.00 0.00 H new ATOM 0 HE2 LYS A 6 16.134 -2.570 6.573 1.00 0.00 H new ATOM 0 HE3 LYS A 6 17.825 -2.320 6.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 17.516 -4.294 7.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 18.422 -3.143 8.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 16.783 -3.386 8.765 1.00 0.00 H new ATOM 85 N GLY A 7 17.247 3.656 5.362 1.00 0.00 N ATOM 86 CA GLY A 7 18.260 3.960 4.368 1.00 0.00 C ATOM 87 C GLY A 7 17.736 4.855 3.262 1.00 0.00 C ATOM 88 O GLY A 7 18.514 5.453 2.518 1.00 0.00 O ATOM 0 H GLY A 7 17.196 4.316 6.138 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.107 4.445 4.853 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.630 3.031 3.935 1.00 0.00 H new ATOM 92 N ILE A 8 16.415 4.945 3.151 1.00 0.00 N ATOM 93 CA ILE A 8 15.790 5.772 2.128 1.00 0.00 C ATOM 94 C ILE A 8 15.560 7.192 2.633 1.00 0.00 C ATOM 95 O ILE A 8 15.017 7.397 3.720 1.00 0.00 O ATOM 96 CB ILE A 8 14.444 5.179 1.669 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.610 3.700 1.312 1.00 0.00 C ATOM 98 CG2 ILE A 8 13.900 5.958 0.481 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.511 3.463 0.121 1.00 0.00 C ATOM 0 H ILE A 8 15.757 4.455 3.757 1.00 0.00 H new ATOM 0 HA ILE A 8 16.475 5.797 1.281 1.00 0.00 H new ATOM 0 HB ILE A 8 13.730 5.258 2.488 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.014 3.170 2.174 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.629 3.272 1.106 1.00 0.00 H new ATOM 0 HG21 ILE A 8 12.949 5.527 0.168 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.750 6.999 0.766 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.610 5.906 -0.344 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.582 2.393 -0.074 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.097 3.965 -0.754 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.504 3.860 0.331 1.00 0.00 H new ATOM 111 N LYS A 9 15.975 8.172 1.837 1.00 0.00 N ATOM 112 CA LYS A 9 15.812 9.575 2.201 1.00 0.00 C ATOM 113 C LYS A 9 14.368 9.871 2.594 1.00 0.00 C ATOM 114 O LYS A 9 13.430 9.375 1.970 1.00 0.00 O ATOM 115 CB LYS A 9 16.230 10.477 1.038 1.00 0.00 C ATOM 116 CG LYS A 9 17.615 10.167 0.496 1.00 0.00 C ATOM 117 CD LYS A 9 18.564 11.338 0.688 1.00 0.00 C ATOM 118 CE LYS A 9 19.542 11.459 -0.471 1.00 0.00 C ATOM 119 NZ LYS A 9 20.399 12.671 -0.348 1.00 0.00 N ATOM 0 H LYS A 9 16.427 8.020 0.935 1.00 0.00 H new ATOM 0 HA LYS A 9 16.453 9.778 3.059 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.503 10.377 0.232 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.202 11.516 1.366 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.015 9.287 1.000 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.546 9.924 -0.564 1.00 0.00 H new ATOM 0 HD2 LYS A 9 17.991 12.261 0.780 1.00 0.00 H new ATOM 0 HD3 LYS A 9 19.116 11.211 1.619 1.00 0.00 H new ATOM 0 HE2 LYS A 9 20.172 10.571 -0.509 1.00 0.00 H new ATOM 0 HE3 LYS A 9 18.990 11.498 -1.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 21.052 12.718 -1.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 19.799 13.521 -0.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 20.945 12.622 0.536 1.00 0.00 H new ATOM 133 N CYS A 10 14.197 10.684 3.631 1.00 0.00 N ATOM 134 CA CYS A 10 12.868 11.048 4.107 1.00 0.00 C ATOM 135 C CYS A 10 12.669 12.560 4.060 1.00 0.00 C ATOM 136 O CYS A 10 11.739 13.093 4.664 1.00 0.00 O ATOM 137 CB CYS A 10 12.658 10.539 5.535 1.00 0.00 C ATOM 138 SG CYS A 10 13.364 11.619 6.821 1.00 0.00 S ATOM 0 H CYS A 10 14.963 11.103 4.158 1.00 0.00 H new ATOM 0 HA CYS A 10 12.133 10.582 3.450 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.589 10.428 5.716 1.00 0.00 H new ATOM 0 HB3 CYS A 10 13.102 9.547 5.625 1.00 0.00 H new ATOM 143 N ASN A 11 13.549 13.245 3.337 1.00 0.00 N ATOM 144 CA ASN A 11 13.470 14.696 3.211 1.00 0.00 C ATOM 145 C ASN A 11 12.151 15.115 2.569 1.00 0.00 C ATOM 146 O ASN A 11 11.726 16.264 2.692 1.00 0.00 O ATOM 147 CB ASN A 11 14.643 15.221 2.381 1.00 0.00 C ATOM 148 CG ASN A 11 14.425 16.645 1.908 1.00 0.00 C ATOM 149 OD1 ASN A 11 14.276 16.898 0.713 1.00 0.00 O ATOM 150 ND2 ASN A 11 14.406 17.584 2.847 1.00 0.00 N ATOM 0 H ASN A 11 14.325 12.819 2.830 1.00 0.00 H new ATOM 0 HA ASN A 11 13.520 15.126 4.211 1.00 0.00 H new ATOM 0 HB2 ASN A 11 15.555 15.174 2.976 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.792 14.573 1.517 1.00 0.00 H new ATOM 0 HD21 ASN A 11 14.264 18.560 2.589 1.00 0.00 H new ATOM 0 HD22 ASN A 11 14.534 17.329 3.826 1.00 0.00 H new ATOM 157 N ASP A 12 11.508 14.176 1.884 1.00 0.00 N ATOM 158 CA ASP A 12 10.236 14.446 1.223 1.00 0.00 C ATOM 159 C ASP A 12 9.250 13.305 1.454 1.00 0.00 C ATOM 160 O ASP A 12 8.160 13.512 1.987 1.00 0.00 O ATOM 161 CB ASP A 12 10.450 14.656 -0.276 1.00 0.00 C ATOM 162 CG ASP A 12 9.258 15.312 -0.945 1.00 0.00 C ATOM 163 OD1 ASP A 12 8.261 14.607 -1.206 1.00 0.00 O ATOM 164 OD2 ASP A 12 9.322 16.531 -1.207 1.00 0.00 O ATOM 0 H ASP A 12 11.847 13.220 1.772 1.00 0.00 H new ATOM 0 HA ASP A 12 9.818 15.356 1.653 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.335 15.273 -0.431 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.645 13.694 -0.750 1.00 0.00 H new ATOM 169 N ILE A 13 9.641 12.102 1.048 1.00 0.00 N ATOM 170 CA ILE A 13 8.792 10.928 1.211 1.00 0.00 C ATOM 171 C ILE A 13 8.770 10.463 2.663 1.00 0.00 C ATOM 172 O ILE A 13 9.768 10.569 3.375 1.00 0.00 O ATOM 173 CB ILE A 13 9.262 9.765 0.318 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.253 8.615 0.367 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.640 9.287 0.751 1.00 0.00 C ATOM 176 CD1 ILE A 13 6.874 9.000 -0.122 1.00 0.00 C ATOM 0 H ILE A 13 10.540 11.914 0.604 1.00 0.00 H new ATOM 0 HA ILE A 13 7.786 11.222 0.911 1.00 0.00 H new ATOM 0 HB ILE A 13 9.329 10.121 -0.710 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.627 7.789 -0.238 1.00 0.00 H new ATOM 0 HG13 ILE A 13 8.178 8.252 1.392 1.00 0.00 H new ATOM 0 HG21 ILE A 13 10.958 8.465 0.110 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.352 10.108 0.668 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.598 8.945 1.785 1.00 0.00 H new ATOM 0 HD11 ILE A 13 6.212 8.137 -0.059 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.480 9.806 0.498 1.00 0.00 H new ATOM 0 HD13 ILE A 13 6.936 9.335 -1.157 1.00 0.00 H new ATOM 188 N HIS A 14 7.624 9.945 3.095 1.00 0.00 N ATOM 189 CA HIS A 14 7.472 9.460 4.462 1.00 0.00 C ATOM 190 C HIS A 14 7.719 7.956 4.536 1.00 0.00 C ATOM 191 O HIS A 14 7.588 7.245 3.539 1.00 0.00 O ATOM 192 CB HIS A 14 6.074 9.786 4.989 1.00 0.00 C ATOM 193 CG HIS A 14 6.028 10.001 6.471 1.00 0.00 C ATOM 194 ND1 HIS A 14 5.672 9.012 7.363 1.00 0.00 N ATOM 195 CD2 HIS A 14 6.296 11.099 7.215 1.00 0.00 C ATOM 196 CE1 HIS A 14 5.722 9.493 8.593 1.00 0.00 C ATOM 197 NE2 HIS A 14 6.098 10.757 8.530 1.00 0.00 N ATOM 0 H HIS A 14 6.788 9.851 2.518 1.00 0.00 H new ATOM 0 HA HIS A 14 8.213 9.963 5.084 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.706 10.682 4.489 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.397 8.973 4.727 1.00 0.00 H new ATOM 0 HD1 HIS A 14 5.411 8.058 7.113 1.00 0.00 H new ATOM 0 HD2 HIS A 14 6.607 12.064 6.844 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.494 8.945 9.496 1.00 0.00 H new ATOM 205 N CYS A 15 8.076 7.478 5.723 1.00 0.00 N ATOM 206 CA CYS A 15 8.342 6.059 5.927 1.00 0.00 C ATOM 207 C CYS A 15 7.074 5.323 6.349 1.00 0.00 C ATOM 208 O CYS A 15 6.154 5.919 6.909 1.00 0.00 O ATOM 209 CB CYS A 15 9.430 5.870 6.986 1.00 0.00 C ATOM 210 SG CYS A 15 10.681 7.194 7.012 1.00 0.00 S ATOM 0 H CYS A 15 8.188 8.052 6.558 1.00 0.00 H new ATOM 0 HA CYS A 15 8.687 5.640 4.982 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.960 5.810 7.968 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.929 4.917 6.813 1.00 0.00 H new ATOM 215 N CYS A 16 7.032 4.023 6.074 1.00 0.00 N ATOM 216 CA CYS A 16 5.878 3.204 6.424 1.00 0.00 C ATOM 217 C CYS A 16 5.679 3.161 7.936 1.00 0.00 C ATOM 218 O CYS A 16 6.627 3.338 8.702 1.00 0.00 O ATOM 219 CB CYS A 16 6.050 1.784 5.881 1.00 0.00 C ATOM 220 SG CYS A 16 5.295 1.518 4.244 1.00 0.00 S ATOM 0 H CYS A 16 7.784 3.514 5.610 1.00 0.00 H new ATOM 0 HA CYS A 16 4.994 3.654 5.972 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.114 1.556 5.820 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.613 1.080 6.589 1.00 0.00 H new ATOM 225 N SER A 17 4.442 2.924 8.359 1.00 0.00 N ATOM 226 CA SER A 17 4.117 2.861 9.779 1.00 0.00 C ATOM 227 C SER A 17 5.062 1.913 10.510 1.00 0.00 C ATOM 228 O SER A 17 4.987 0.696 10.347 1.00 0.00 O ATOM 229 CB SER A 17 2.669 2.407 9.974 1.00 0.00 C ATOM 230 OG SER A 17 1.780 3.194 9.201 1.00 0.00 O ATOM 0 H SER A 17 3.647 2.772 7.738 1.00 0.00 H new ATOM 0 HA SER A 17 4.236 3.860 10.198 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.572 1.359 9.691 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.401 2.479 11.028 1.00 0.00 H new ATOM 0 HG SER A 17 0.861 2.883 9.342 1.00 0.00 H new ATOM 236 N GLY A 18 5.953 2.481 11.318 1.00 0.00 N ATOM 237 CA GLY A 18 6.901 1.673 12.063 1.00 0.00 C ATOM 238 C GLY A 18 8.312 2.223 11.994 1.00 0.00 C ATOM 239 O GLY A 18 9.173 1.844 12.789 1.00 0.00 O ATOM 0 H GLY A 18 6.035 3.486 11.470 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.586 1.618 13.105 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.892 0.655 11.673 1.00 0.00 H new ATOM 243 N LEU A 19 8.550 3.118 11.042 1.00 0.00 N ATOM 244 CA LEU A 19 9.868 3.720 10.871 1.00 0.00 C ATOM 245 C LEU A 19 9.829 5.212 11.184 1.00 0.00 C ATOM 246 O LEU A 19 8.779 5.850 11.095 1.00 0.00 O ATOM 247 CB LEU A 19 10.369 3.500 9.442 1.00 0.00 C ATOM 248 CG LEU A 19 10.664 2.052 9.050 1.00 0.00 C ATOM 249 CD1 LEU A 19 10.905 1.943 7.553 1.00 0.00 C ATOM 250 CD2 LEU A 19 11.863 1.523 9.825 1.00 0.00 C ATOM 0 H LEU A 19 7.848 3.443 10.377 1.00 0.00 H new ATOM 0 HA LEU A 19 10.554 3.239 11.568 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.625 3.898 8.752 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.278 4.085 9.303 1.00 0.00 H new ATOM 0 HG LEU A 19 9.796 1.443 9.303 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.113 0.905 7.293 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.019 2.281 7.016 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.756 2.565 7.275 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.058 0.491 9.533 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.738 2.134 9.604 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.652 1.564 10.894 1.00 0.00 H new ATOM 262 N LYS A 20 10.981 5.765 11.549 1.00 0.00 N ATOM 263 CA LYS A 20 11.081 7.183 11.872 1.00 0.00 C ATOM 264 C LYS A 20 11.824 7.940 10.776 1.00 0.00 C ATOM 265 O LYS A 20 12.715 7.394 10.124 1.00 0.00 O ATOM 266 CB LYS A 20 11.796 7.373 13.212 1.00 0.00 C ATOM 267 CG LYS A 20 10.860 7.361 14.408 1.00 0.00 C ATOM 268 CD LYS A 20 10.256 8.733 14.657 1.00 0.00 C ATOM 269 CE LYS A 20 10.753 9.332 15.963 1.00 0.00 C ATOM 270 NZ LYS A 20 9.755 9.180 17.058 1.00 0.00 N ATOM 0 H LYS A 20 11.859 5.252 11.628 1.00 0.00 H new ATOM 0 HA LYS A 20 10.071 7.585 11.946 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.538 6.583 13.334 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.337 8.319 13.194 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.063 6.637 14.240 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.405 7.036 15.294 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.508 9.398 13.831 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.169 8.654 14.682 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.686 8.849 16.252 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.974 10.389 15.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.131 9.601 17.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.873 9.663 16.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.563 8.170 17.215 1.00 0.00 H new ATOM 284 N CYS A 21 11.453 9.201 10.577 1.00 0.00 N ATOM 285 CA CYS A 21 12.084 10.033 9.561 1.00 0.00 C ATOM 286 C CYS A 21 13.205 10.875 10.166 1.00 0.00 C ATOM 287 O CYS A 21 12.966 11.966 10.682 1.00 0.00 O ATOM 288 CB CYS A 21 11.047 10.944 8.901 1.00 0.00 C ATOM 289 SG CYS A 21 11.763 12.245 7.846 1.00 0.00 S ATOM 0 H CYS A 21 10.718 9.669 11.107 1.00 0.00 H new ATOM 0 HA CYS A 21 12.514 9.376 8.805 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.373 10.334 8.300 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.444 11.413 9.679 1.00 0.00 H new ATOM 294 N ASP A 22 14.427 10.359 10.098 1.00 0.00 N ATOM 295 CA ASP A 22 15.585 11.062 10.637 1.00 0.00 C ATOM 296 C ASP A 22 15.758 12.420 9.964 1.00 0.00 C ATOM 297 O ASP A 22 16.258 12.508 8.842 1.00 0.00 O ATOM 298 CB ASP A 22 16.850 10.222 10.453 1.00 0.00 C ATOM 299 CG ASP A 22 17.921 10.557 11.472 1.00 0.00 C ATOM 300 OD1 ASP A 22 17.814 11.622 12.117 1.00 0.00 O ATOM 301 OD2 ASP A 22 18.865 9.755 11.626 1.00 0.00 O ATOM 0 H ASP A 22 14.641 9.456 9.675 1.00 0.00 H new ATOM 0 HA ASP A 22 15.418 11.223 11.702 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.595 9.165 10.532 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.245 10.381 9.450 1.00 0.00 H new ATOM 306 N SER A 23 15.341 13.475 10.655 1.00 0.00 N ATOM 307 CA SER A 23 15.445 14.829 10.122 1.00 0.00 C ATOM 308 C SER A 23 16.891 15.313 10.150 1.00 0.00 C ATOM 309 O SER A 23 17.233 16.323 9.533 1.00 0.00 O ATOM 310 CB SER A 23 14.559 15.785 10.922 1.00 0.00 C ATOM 311 OG SER A 23 14.595 17.092 10.375 1.00 0.00 O ATOM 0 H SER A 23 14.928 13.419 11.586 1.00 0.00 H new ATOM 0 HA SER A 23 15.105 14.813 9.086 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.533 15.417 10.926 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.892 15.812 11.960 1.00 0.00 H new ATOM 0 HG SER A 23 15.433 17.218 9.884 1.00 0.00 H new ATOM 317 N LYS A 24 17.738 14.587 10.872 1.00 0.00 N ATOM 318 CA LYS A 24 19.149 14.940 10.982 1.00 0.00 C ATOM 319 C LYS A 24 19.945 14.369 9.813 1.00 0.00 C ATOM 320 O LYS A 24 20.797 15.049 9.240 1.00 0.00 O ATOM 321 CB LYS A 24 19.723 14.424 12.303 1.00 0.00 C ATOM 322 CG LYS A 24 19.483 15.359 13.476 1.00 0.00 C ATOM 323 CD LYS A 24 18.695 14.677 14.581 1.00 0.00 C ATOM 324 CE LYS A 24 18.424 15.625 15.740 1.00 0.00 C ATOM 325 NZ LYS A 24 18.150 14.890 17.005 1.00 0.00 N ATOM 0 H LYS A 24 17.472 13.750 11.390 1.00 0.00 H new ATOM 0 HA LYS A 24 19.229 16.027 10.957 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.281 13.453 12.527 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.795 14.268 12.187 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.439 15.703 13.869 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.943 16.242 13.134 1.00 0.00 H new ATOM 0 HD2 LYS A 24 17.750 14.310 14.182 1.00 0.00 H new ATOM 0 HD3 LYS A 24 19.248 13.809 14.941 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.283 16.282 15.880 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.572 16.261 15.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.970 15.571 17.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.316 14.282 16.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 18.972 14.303 17.250 1.00 0.00 H new ATOM 339 N ARG A 25 19.661 13.119 9.463 1.00 0.00 N ATOM 340 CA ARG A 25 20.351 12.458 8.362 1.00 0.00 C ATOM 341 C ARG A 25 19.487 12.452 7.104 1.00 0.00 C ATOM 342 O ARG A 25 19.874 11.899 6.075 1.00 0.00 O ATOM 343 CB ARG A 25 20.718 11.024 8.749 1.00 0.00 C ATOM 344 CG ARG A 25 21.622 10.934 9.967 1.00 0.00 C ATOM 345 CD ARG A 25 22.689 9.865 9.791 1.00 0.00 C ATOM 346 NE ARG A 25 22.119 8.520 9.780 1.00 0.00 N ATOM 347 CZ ARG A 25 21.683 7.897 10.869 1.00 0.00 C ATOM 348 NH1 ARG A 25 21.750 8.496 12.050 1.00 0.00 N ATOM 349 NH2 ARG A 25 21.178 6.674 10.778 1.00 0.00 N ATOM 0 H ARG A 25 18.958 12.543 9.926 1.00 0.00 H new ATOM 0 HA ARG A 25 21.264 13.015 8.152 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.803 10.464 8.944 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.212 10.544 7.904 1.00 0.00 H new ATOM 0 HG2 ARG A 25 22.098 11.899 10.141 1.00 0.00 H new ATOM 0 HG3 ARG A 25 21.023 10.710 10.850 1.00 0.00 H new ATOM 0 HD2 ARG A 25 23.226 10.039 8.859 1.00 0.00 H new ATOM 0 HD3 ARG A 25 23.418 9.944 10.598 1.00 0.00 H new ATOM 0 HE ARG A 25 22.052 8.032 8.887 1.00 0.00 H new ATOM 0 HH11 ARG A 25 22.137 9.437 12.123 1.00 0.00 H new ATOM 0 HH12 ARG A 25 21.415 8.016 12.885 1.00 0.00 H new ATOM 0 HH21 ARG A 25 21.124 6.211 9.871 1.00 0.00 H new ATOM 0 HH22 ARG A 25 20.844 6.197 11.615 1.00 0.00 H new ATOM 363 N LYS A 26 18.315 13.072 7.195 1.00 0.00 N ATOM 364 CA LYS A 26 17.396 13.139 6.065 1.00 0.00 C ATOM 365 C LYS A 26 17.140 11.751 5.488 1.00 0.00 C ATOM 366 O LYS A 26 17.131 11.566 4.271 1.00 0.00 O ATOM 367 CB LYS A 26 17.957 14.060 4.979 1.00 0.00 C ATOM 368 CG LYS A 26 18.013 15.521 5.390 1.00 0.00 C ATOM 369 CD LYS A 26 18.488 16.403 4.247 1.00 0.00 C ATOM 370 CE LYS A 26 18.455 17.875 4.628 1.00 0.00 C ATOM 371 NZ LYS A 26 17.608 18.670 3.697 1.00 0.00 N ATOM 0 H LYS A 26 17.979 13.535 8.040 1.00 0.00 H new ATOM 0 HA LYS A 26 16.449 13.544 6.422 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.961 13.727 4.715 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.344 13.967 4.083 1.00 0.00 H new ATOM 0 HG2 LYS A 26 17.025 15.847 5.716 1.00 0.00 H new ATOM 0 HG3 LYS A 26 18.683 15.635 6.242 1.00 0.00 H new ATOM 0 HD2 LYS A 26 19.503 16.121 3.966 1.00 0.00 H new ATOM 0 HD3 LYS A 26 17.858 16.238 3.373 1.00 0.00 H new ATOM 0 HE2 LYS A 26 18.074 17.979 5.644 1.00 0.00 H new ATOM 0 HE3 LYS A 26 19.470 18.273 4.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 17.731 19.683 3.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 17.891 18.472 2.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 16.610 18.410 3.829 1.00 0.00 H new ATOM 385 N VAL A 27 16.930 10.778 6.369 1.00 0.00 N ATOM 386 CA VAL A 27 16.671 9.407 5.947 1.00 0.00 C ATOM 387 C VAL A 27 15.790 8.678 6.955 1.00 0.00 C ATOM 388 O VAL A 27 15.628 9.124 8.091 1.00 0.00 O ATOM 389 CB VAL A 27 17.982 8.619 5.763 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.720 9.092 4.519 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.861 8.753 6.997 1.00 0.00 C ATOM 0 H VAL A 27 16.934 10.914 7.380 1.00 0.00 H new ATOM 0 HA VAL A 27 16.152 9.464 4.990 1.00 0.00 H new ATOM 0 HB VAL A 27 17.737 7.565 5.632 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.643 8.524 4.406 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.090 8.940 3.642 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.956 10.152 4.617 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.783 8.190 6.850 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.100 9.804 7.161 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.331 8.361 7.865 1.00 0.00 H new ATOM 401 N CYS A 28 15.223 7.553 6.533 1.00 0.00 N ATOM 402 CA CYS A 28 14.358 6.761 7.398 1.00 0.00 C ATOM 403 C CYS A 28 15.180 5.819 8.274 1.00 0.00 C ATOM 404 O CYS A 28 16.191 5.270 7.836 1.00 0.00 O ATOM 405 CB CYS A 28 13.362 5.956 6.560 1.00 0.00 C ATOM 406 SG CYS A 28 12.140 6.976 5.676 1.00 0.00 S ATOM 0 H CYS A 28 15.347 7.169 5.596 1.00 0.00 H new ATOM 0 HA CYS A 28 13.809 7.445 8.045 1.00 0.00 H new ATOM 0 HB2 CYS A 28 13.914 5.358 5.834 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.835 5.259 7.212 1.00 0.00 H new ATOM 411 N VAL A 29 14.738 5.638 9.515 1.00 0.00 N ATOM 412 CA VAL A 29 15.431 4.762 10.452 1.00 0.00 C ATOM 413 C VAL A 29 14.441 3.956 11.285 1.00 0.00 C ATOM 414 O VAL A 29 13.229 4.145 11.184 1.00 0.00 O ATOM 415 CB VAL A 29 16.347 5.563 11.397 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.536 6.128 10.635 1.00 0.00 C ATOM 417 CG2 VAL A 29 15.565 6.675 12.081 1.00 0.00 C ATOM 0 H VAL A 29 13.904 6.086 9.894 1.00 0.00 H new ATOM 0 HA VAL A 29 16.041 4.081 9.858 1.00 0.00 H new ATOM 0 HB VAL A 29 16.725 4.889 12.166 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.172 6.691 11.318 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.109 5.311 10.196 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.181 6.788 9.844 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.227 7.231 12.745 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.157 7.349 11.328 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.750 6.243 12.661 1.00 0.00 H new