USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 198 hydrogens (7 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 NoAdj-H: A 6 DPR H : A 6 DPR N : A 5 CYS C :(H bumps) USER MOD Set 1.1: A 10 TYR OH : rot 180:sc= 0.846 USER MOD Set 1.2: A 23 LYS NZ :NH3+ 171:sc= 1.51 (180deg=0.26) USER MOD Single : A 1 CYS N :NH3+ 150:sc= 0.128 (180deg=0.000857) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot -173:sc= 0.0282 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -1.07 K(o=-1.1,f=-0.0067) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 174:sc= 0.599 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 168:sc= -0.0345 (180deg=-0.211) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00329) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.741 -5.257 6.165 1.00 0.00 N ATOM 2 CA CYS A 1 -2.104 -4.367 5.212 1.00 0.00 C ATOM 3 C CYS A 1 -2.953 -3.143 4.899 1.00 0.00 C ATOM 4 O CYS A 1 -3.809 -3.159 4.009 1.00 0.00 O ATOM 5 CB CYS A 1 -1.707 -5.119 3.946 1.00 0.00 C ATOM 6 SG CYS A 1 -0.287 -6.256 4.167 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.439 -6.235 5.982 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.467 -4.985 7.131 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.774 -5.189 6.066 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.194 -3.993 5.681 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.565 -5.691 3.591 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.462 -4.396 3.168 1.00 0.00 H new ATOM 13 N SER A 2 -2.740 -2.099 5.660 1.00 0.00 N ATOM 14 CA SER A 2 -3.392 -0.842 5.459 1.00 0.00 C ATOM 15 C SER A 2 -2.328 0.180 5.126 1.00 0.00 C ATOM 16 O SER A 2 -1.175 0.045 5.559 1.00 0.00 O ATOM 17 CB SER A 2 -4.130 -0.420 6.726 1.00 0.00 C ATOM 18 OG SER A 2 -5.080 -1.410 7.125 1.00 0.00 O ATOM 0 H SER A 2 -2.095 -2.105 6.450 1.00 0.00 H new ATOM 0 HA SER A 2 -4.119 -0.921 4.651 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.413 -0.256 7.530 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.639 0.528 6.555 1.00 0.00 H new ATOM 0 HG SER A 2 -5.537 -1.115 7.940 1.00 0.00 H new ATOM 24 N TYR A 3 -2.686 1.163 4.362 1.00 0.00 N ATOM 25 CA TYR A 3 -1.777 2.195 3.971 1.00 0.00 C ATOM 26 C TYR A 3 -2.544 3.508 3.931 1.00 0.00 C ATOM 27 O TYR A 3 -3.770 3.502 3.918 1.00 0.00 O ATOM 28 CB TYR A 3 -1.158 1.843 2.598 1.00 0.00 C ATOM 29 CG TYR A 3 -0.122 2.822 2.099 1.00 0.00 C ATOM 30 CD1 TYR A 3 1.145 2.838 2.645 1.00 0.00 C ATOM 31 CD2 TYR A 3 -0.410 3.729 1.087 1.00 0.00 C ATOM 32 CE1 TYR A 3 2.094 3.717 2.208 1.00 0.00 C ATOM 33 CE2 TYR A 3 0.541 4.616 0.646 1.00 0.00 C ATOM 34 CZ TYR A 3 1.789 4.601 1.214 1.00 0.00 C ATOM 35 OH TYR A 3 2.732 5.461 0.785 1.00 0.00 O ATOM 0 H TYR A 3 -3.628 1.273 3.988 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.956 2.291 4.682 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.702 0.855 2.664 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.958 1.776 1.861 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.391 2.142 3.433 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.394 3.737 0.642 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.081 3.713 2.647 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.308 5.319 -0.141 1.00 0.00 H new ATOM 0 HH TYR A 3 2.333 6.097 0.155 1.00 0.00 H new ATOM 45 N THR A 4 -1.854 4.610 3.961 1.00 0.00 N ATOM 46 CA THR A 4 -2.482 5.897 3.890 1.00 0.00 C ATOM 47 C THR A 4 -1.661 6.782 2.957 1.00 0.00 C ATOM 48 O THR A 4 -0.431 6.842 3.069 1.00 0.00 O ATOM 49 CB THR A 4 -2.542 6.549 5.295 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.139 5.625 6.223 1.00 0.00 O ATOM 51 CG2 THR A 4 -3.366 7.831 5.268 1.00 0.00 C ATOM 0 H THR A 4 -0.837 4.642 4.036 1.00 0.00 H new ATOM 0 HA THR A 4 -3.500 5.785 3.516 1.00 0.00 H new ATOM 0 HB THR A 4 -1.526 6.795 5.605 1.00 0.00 H new ATOM 0 HG1 THR A 4 -3.177 6.034 7.113 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.392 8.268 6.266 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.914 8.539 4.573 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.382 7.604 4.945 1.00 0.00 H new ATOM 59 N CYS A 5 -2.311 7.416 2.031 1.00 0.00 N ATOM 60 CA CYS A 5 -1.660 8.310 1.130 1.00 0.00 C ATOM 61 C CYS A 5 -2.309 9.680 1.263 1.00 0.00 C ATOM 62 O CYS A 5 -3.361 9.938 0.664 1.00 0.00 O ATOM 63 CB CYS A 5 -1.736 7.781 -0.316 1.00 0.00 C ATOM 64 SG CYS A 5 -0.747 8.710 -1.542 1.00 0.00 S ATOM 0 H CYS A 5 -3.316 7.326 1.880 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.602 8.389 1.379 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.409 6.741 -0.323 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.779 7.789 -0.634 1.00 0.00 H new HETATM 69 N DPR A 6 -1.733 10.554 2.118 1.00 0.00 N HETATM 70 CA DPR A 6 -2.272 11.897 2.379 1.00 0.00 C HETATM 71 CB DPR A 6 -1.340 12.437 3.460 1.00 0.00 C HETATM 72 CG DPR A 6 -0.074 11.706 3.253 1.00 0.00 C HETATM 73 CD DPR A 6 -0.493 10.323 2.895 1.00 0.00 C HETATM 74 C DPR A 6 -3.707 11.848 2.920 1.00 0.00 C HETATM 75 O DPR A 6 -3.957 11.285 3.997 1.00 0.00 O HETATM 0 HG3 DPR A 6 0.520 12.158 2.459 1.00 0.00 H new HETATM 0 HG2 DPR A 6 0.540 11.714 4.154 1.00 0.00 H new HETATM 0 HD3 DPR A 6 -0.676 9.713 3.779 1.00 0.00 H new HETATM 0 HD2 DPR A 6 0.266 9.809 2.305 1.00 0.00 H new HETATM 0 HB3 DPR A 6 -1.198 13.513 3.361 1.00 0.00 H new HETATM 0 HB2 DPR A 6 -1.743 12.259 4.457 1.00 0.00 H new HETATM 0 HA DPR A 6 -2.315 12.503 1.474 1.00 0.00 H new ATOM 83 N PRO A 7 -4.670 12.413 2.178 1.00 0.00 N ATOM 84 CA PRO A 7 -6.072 12.437 2.586 1.00 0.00 C ATOM 85 C PRO A 7 -6.824 11.160 2.187 1.00 0.00 C ATOM 86 O PRO A 7 -8.037 11.044 2.402 1.00 0.00 O ATOM 87 CB PRO A 7 -6.621 13.635 1.813 1.00 0.00 C ATOM 88 CG PRO A 7 -5.836 13.648 0.541 1.00 0.00 C ATOM 89 CD PRO A 7 -4.464 13.108 0.882 1.00 0.00 C ATOM 0 HA PRO A 7 -6.187 12.504 3.668 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.688 13.528 1.620 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.489 14.562 2.371 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.318 13.033 -0.219 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.767 14.658 0.137 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.101 12.424 0.115 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.729 13.908 0.969 1.00 0.00 H new ATOM 97 N GLN A 8 -6.115 10.221 1.604 1.00 0.00 N ATOM 98 CA GLN A 8 -6.715 8.987 1.161 1.00 0.00 C ATOM 99 C GLN A 8 -6.214 7.843 1.987 1.00 0.00 C ATOM 100 O GLN A 8 -5.009 7.718 2.215 1.00 0.00 O ATOM 101 CB GLN A 8 -6.346 8.681 -0.282 1.00 0.00 C ATOM 102 CG GLN A 8 -6.774 9.702 -1.305 1.00 0.00 C ATOM 103 CD GLN A 8 -6.307 9.331 -2.702 1.00 0.00 C ATOM 104 OE1 GLN A 8 -6.051 10.201 -3.528 1.00 0.00 O ATOM 105 NE2 GLN A 8 -6.197 8.050 -2.983 1.00 0.00 N ATOM 0 H GLN A 8 -5.113 10.291 1.425 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.794 9.106 1.259 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.264 8.567 -0.343 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.784 7.720 -0.552 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.860 9.792 -1.297 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.372 10.678 -1.035 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.418 7.351 -2.273 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -5.891 7.756 -3.910 1.00 0.00 H new ATOM 114 N THR A 9 -7.093 7.010 2.428 1.00 0.00 N ATOM 115 CA THR A 9 -6.673 5.810 3.052 1.00 0.00 C ATOM 116 C THR A 9 -6.557 4.780 1.930 1.00 0.00 C ATOM 117 O THR A 9 -7.247 4.889 0.898 1.00 0.00 O ATOM 118 CB THR A 9 -7.636 5.340 4.182 1.00 0.00 C ATOM 119 OG1 THR A 9 -7.008 4.305 4.958 1.00 0.00 O ATOM 120 CG2 THR A 9 -8.939 4.809 3.619 1.00 0.00 C ATOM 0 H THR A 9 -8.103 7.140 2.367 1.00 0.00 H new ATOM 0 HA THR A 9 -5.721 5.956 3.562 1.00 0.00 H new ATOM 0 HB THR A 9 -7.856 6.204 4.809 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.617 4.014 5.669 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.586 4.490 4.437 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.435 5.594 3.048 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.734 3.960 2.966 1.00 0.00 H new ATOM 128 N TYR A 10 -5.687 3.851 2.076 1.00 0.00 N ATOM 129 CA TYR A 10 -5.417 2.936 1.033 1.00 0.00 C ATOM 130 C TYR A 10 -5.463 1.518 1.575 1.00 0.00 C ATOM 131 O TYR A 10 -4.948 1.229 2.657 1.00 0.00 O ATOM 132 CB TYR A 10 -4.042 3.278 0.470 1.00 0.00 C ATOM 133 CG TYR A 10 -3.674 2.616 -0.823 1.00 0.00 C ATOM 134 CD1 TYR A 10 -4.072 3.172 -2.021 1.00 0.00 C ATOM 135 CD2 TYR A 10 -2.904 1.465 -0.854 1.00 0.00 C ATOM 136 CE1 TYR A 10 -3.716 2.607 -3.217 1.00 0.00 C ATOM 137 CE2 TYR A 10 -2.548 0.889 -2.045 1.00 0.00 C ATOM 138 CZ TYR A 10 -2.956 1.470 -3.226 1.00 0.00 C ATOM 139 OH TYR A 10 -2.596 0.917 -4.416 1.00 0.00 O ATOM 0 H TYR A 10 -5.141 3.704 2.925 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.161 3.004 0.240 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.988 4.358 0.330 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.291 3.015 1.215 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.675 4.068 -2.016 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.580 1.016 0.073 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.033 3.056 -4.146 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.953 -0.012 -2.058 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.057 0.115 -4.254 1.00 0.00 H new ATOM 149 N THR A 11 -6.118 0.663 0.873 1.00 0.00 N ATOM 150 CA THR A 11 -6.200 -0.722 1.231 1.00 0.00 C ATOM 151 C THR A 11 -5.877 -1.536 -0.005 1.00 0.00 C ATOM 152 O THR A 11 -6.362 -1.234 -1.092 1.00 0.00 O ATOM 153 CB THR A 11 -7.605 -1.044 1.775 1.00 0.00 C ATOM 154 OG1 THR A 11 -7.908 -0.099 2.825 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.667 -2.457 2.344 1.00 0.00 C ATOM 0 H THR A 11 -6.622 0.902 0.019 1.00 0.00 H new ATOM 0 HA THR A 11 -5.489 -0.966 2.021 1.00 0.00 H new ATOM 0 HB THR A 11 -8.326 -0.974 0.961 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.800 -0.285 3.185 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.671 -2.654 2.720 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.425 -3.176 1.561 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.949 -2.553 3.159 1.00 0.00 H new ATOM 163 N PHE A 12 -5.034 -2.520 0.142 1.00 0.00 N ATOM 164 CA PHE A 12 -4.573 -3.269 -0.992 1.00 0.00 C ATOM 165 C PHE A 12 -5.126 -4.696 -0.918 1.00 0.00 C ATOM 166 O PHE A 12 -5.143 -5.283 0.163 1.00 0.00 O ATOM 167 CB PHE A 12 -3.051 -3.269 -0.976 1.00 0.00 C ATOM 168 CG PHE A 12 -2.405 -3.648 -2.265 1.00 0.00 C ATOM 169 CD1 PHE A 12 -2.132 -2.681 -3.204 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.059 -4.949 -2.532 1.00 0.00 C ATOM 171 CE1 PHE A 12 -1.523 -3.003 -4.393 1.00 0.00 C ATOM 172 CE2 PHE A 12 -1.455 -5.284 -3.719 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.184 -4.309 -4.650 1.00 0.00 C ATOM 0 H PHE A 12 -4.652 -2.822 1.038 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.921 -2.820 -1.922 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.706 -2.274 -0.693 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.711 -3.956 -0.201 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.400 -1.654 -3.004 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.264 -5.717 -1.801 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.312 -2.234 -5.121 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.193 -6.312 -3.921 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.705 -4.570 -5.582 1.00 0.00 H new ATOM 183 N PRO A 13 -5.597 -5.255 -2.062 1.00 0.00 N ATOM 184 CA PRO A 13 -6.200 -6.603 -2.131 1.00 0.00 C ATOM 185 C PRO A 13 -5.335 -7.711 -1.503 1.00 0.00 C ATOM 186 O PRO A 13 -5.781 -8.422 -0.586 1.00 0.00 O ATOM 187 CB PRO A 13 -6.379 -6.856 -3.644 1.00 0.00 C ATOM 188 CG PRO A 13 -5.615 -5.770 -4.327 1.00 0.00 C ATOM 189 CD PRO A 13 -5.611 -4.607 -3.384 1.00 0.00 C ATOM 0 HA PRO A 13 -7.128 -6.634 -1.560 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.999 -7.838 -3.925 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.432 -6.830 -3.924 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.598 -6.092 -4.553 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.082 -5.502 -5.274 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.738 -3.971 -3.531 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.491 -3.977 -3.516 1.00 0.00 H new ATOM 197 N THR A 14 -4.129 -7.856 -1.981 1.00 0.00 N ATOM 198 CA THR A 14 -3.241 -8.873 -1.508 1.00 0.00 C ATOM 199 C THR A 14 -2.216 -8.286 -0.527 1.00 0.00 C ATOM 200 O THR A 14 -1.364 -7.496 -0.907 1.00 0.00 O ATOM 201 CB THR A 14 -2.551 -9.553 -2.717 1.00 0.00 C ATOM 202 OG1 THR A 14 -2.087 -8.545 -3.631 1.00 0.00 O ATOM 203 CG2 THR A 14 -3.524 -10.463 -3.447 1.00 0.00 C ATOM 0 H THR A 14 -3.736 -7.266 -2.714 1.00 0.00 H new ATOM 0 HA THR A 14 -3.809 -9.628 -0.964 1.00 0.00 H new ATOM 0 HB THR A 14 -1.714 -10.146 -2.349 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.560 -8.966 -4.342 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.020 -10.931 -4.293 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.882 -11.235 -2.765 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.370 -9.877 -3.807 1.00 0.00 H new ATOM 211 N CYS A 15 -2.319 -8.669 0.738 1.00 0.00 N ATOM 212 CA CYS A 15 -1.440 -8.154 1.802 1.00 0.00 C ATOM 213 C CYS A 15 0.046 -8.479 1.497 1.00 0.00 C ATOM 214 O CYS A 15 0.939 -7.668 1.755 1.00 0.00 O ATOM 215 CB CYS A 15 -1.898 -8.720 3.172 1.00 0.00 C ATOM 216 SG CYS A 15 -1.080 -8.054 4.687 1.00 0.00 S ATOM 0 H CYS A 15 -3.010 -9.344 1.065 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.518 -7.068 1.844 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.970 -8.548 3.265 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.749 -9.800 3.156 1.00 0.00 H new ATOM 221 N GLU A 16 0.288 -9.626 0.867 1.00 0.00 N ATOM 222 CA GLU A 16 1.639 -10.030 0.481 1.00 0.00 C ATOM 223 C GLU A 16 2.236 -9.022 -0.507 1.00 0.00 C ATOM 224 O GLU A 16 3.407 -8.635 -0.407 1.00 0.00 O ATOM 225 CB GLU A 16 1.610 -11.423 -0.156 1.00 0.00 C ATOM 226 CG GLU A 16 2.960 -11.902 -0.667 1.00 0.00 C ATOM 227 CD GLU A 16 2.883 -13.240 -1.345 1.00 0.00 C ATOM 228 OE1 GLU A 16 2.402 -13.314 -2.490 1.00 0.00 O ATOM 229 OE2 GLU A 16 3.335 -14.244 -0.762 1.00 0.00 O ATOM 0 H GLU A 16 -0.438 -10.296 0.612 1.00 0.00 H new ATOM 0 HA GLU A 16 2.261 -10.058 1.376 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.237 -12.138 0.577 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.902 -11.417 -0.984 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.360 -11.168 -1.366 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.659 -11.962 0.167 1.00 0.00 H new ATOM 236 N GLU A 17 1.417 -8.572 -1.426 1.00 0.00 N ATOM 237 CA GLU A 17 1.862 -7.670 -2.452 1.00 0.00 C ATOM 238 C GLU A 17 1.735 -6.224 -2.025 1.00 0.00 C ATOM 239 O GLU A 17 2.336 -5.357 -2.618 1.00 0.00 O ATOM 240 CB GLU A 17 1.131 -7.914 -3.743 1.00 0.00 C ATOM 241 CG GLU A 17 1.348 -9.292 -4.310 1.00 0.00 C ATOM 242 CD GLU A 17 0.617 -9.469 -5.593 1.00 0.00 C ATOM 243 OE1 GLU A 17 1.227 -9.282 -6.665 1.00 0.00 O ATOM 244 OE2 GLU A 17 -0.596 -9.766 -5.561 1.00 0.00 O ATOM 0 H GLU A 17 0.429 -8.821 -1.481 1.00 0.00 H new ATOM 0 HA GLU A 17 2.921 -7.869 -2.618 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.064 -7.761 -3.581 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.451 -7.174 -4.477 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.413 -9.458 -4.470 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.013 -10.040 -3.592 1.00 0.00 H new ATOM 251 N ALA A 18 0.978 -5.976 -0.980 1.00 0.00 N ATOM 252 CA ALA A 18 0.831 -4.627 -0.421 1.00 0.00 C ATOM 253 C ALA A 18 2.156 -4.156 0.141 1.00 0.00 C ATOM 254 O ALA A 18 2.467 -2.967 0.172 1.00 0.00 O ATOM 255 CB ALA A 18 -0.214 -4.630 0.671 1.00 0.00 C ATOM 0 H ALA A 18 0.444 -6.692 -0.487 1.00 0.00 H new ATOM 0 HA ALA A 18 0.515 -3.948 -1.214 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.316 -3.625 1.080 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.170 -4.953 0.259 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.089 -5.315 1.463 1.00 0.00 H new ATOM 261 N LYS A 19 2.924 -5.113 0.578 1.00 0.00 N ATOM 262 CA LYS A 19 4.229 -4.889 1.114 1.00 0.00 C ATOM 263 C LYS A 19 5.279 -5.053 0.017 1.00 0.00 C ATOM 264 O LYS A 19 6.479 -4.863 0.249 1.00 0.00 O ATOM 265 CB LYS A 19 4.469 -5.874 2.237 1.00 0.00 C ATOM 266 CG LYS A 19 3.435 -5.777 3.352 1.00 0.00 C ATOM 267 CD LYS A 19 3.635 -6.845 4.403 1.00 0.00 C ATOM 268 CE LYS A 19 5.001 -6.742 5.043 1.00 0.00 C ATOM 269 NZ LYS A 19 5.215 -7.781 6.059 1.00 0.00 N ATOM 0 H LYS A 19 2.649 -6.095 0.569 1.00 0.00 H new ATOM 0 HA LYS A 19 4.304 -3.874 1.504 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.463 -6.886 1.832 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.461 -5.704 2.655 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.495 -4.794 3.818 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.435 -5.868 2.928 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.865 -6.752 5.169 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.517 -7.829 3.950 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.769 -6.825 4.273 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.113 -5.759 5.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.163 -7.673 6.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.499 -7.687 6.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.134 -8.719 5.618 1.00 0.00 H new ATOM 283 N LYS A 20 4.831 -5.437 -1.163 1.00 0.00 N ATOM 284 CA LYS A 20 5.708 -5.637 -2.295 1.00 0.00 C ATOM 285 C LYS A 20 5.667 -4.388 -3.160 1.00 0.00 C ATOM 286 O LYS A 20 6.707 -3.838 -3.529 1.00 0.00 O ATOM 287 CB LYS A 20 5.271 -6.867 -3.097 1.00 0.00 C ATOM 288 CG LYS A 20 6.220 -7.267 -4.210 1.00 0.00 C ATOM 289 CD LYS A 20 5.708 -8.489 -4.958 1.00 0.00 C ATOM 290 CE LYS A 20 6.682 -8.935 -6.042 1.00 0.00 C ATOM 291 NZ LYS A 20 8.004 -9.330 -5.490 1.00 0.00 N ATOM 0 H LYS A 20 3.847 -5.619 -1.361 1.00 0.00 H new ATOM 0 HA LYS A 20 6.728 -5.812 -1.951 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.159 -7.709 -2.413 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.289 -6.673 -3.528 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.340 -6.436 -4.905 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.205 -7.479 -3.793 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.548 -9.306 -4.254 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.742 -8.262 -5.408 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.254 -9.776 -6.588 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.818 -8.126 -6.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.558 -9.812 -6.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.515 -8.482 -5.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.866 -9.973 -4.684 1.00 0.00 H new ATOM 305 N MET A 21 4.461 -3.941 -3.460 1.00 0.00 N ATOM 306 CA MET A 21 4.239 -2.719 -4.194 1.00 0.00 C ATOM 307 C MET A 21 4.302 -1.575 -3.204 1.00 0.00 C ATOM 308 O MET A 21 3.289 -1.141 -2.633 1.00 0.00 O ATOM 309 CB MET A 21 2.876 -2.748 -4.919 1.00 0.00 C ATOM 310 CG MET A 21 2.568 -1.504 -5.754 1.00 0.00 C ATOM 311 SD MET A 21 3.739 -1.259 -7.107 1.00 0.00 S ATOM 312 CE MET A 21 3.081 0.234 -7.858 1.00 0.00 C ATOM 0 H MET A 21 3.603 -4.425 -3.196 1.00 0.00 H new ATOM 0 HA MET A 21 5.002 -2.597 -4.963 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.845 -3.622 -5.569 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.088 -2.875 -4.177 1.00 0.00 H new ATOM 0 HG2 MET A 21 1.561 -1.587 -6.162 1.00 0.00 H new ATOM 0 HG3 MET A 21 2.579 -0.627 -5.107 1.00 0.00 H new ATOM 0 HE1 MET A 21 3.698 0.514 -8.711 1.00 0.00 H new ATOM 0 HE2 MET A 21 2.060 0.053 -8.193 1.00 0.00 H new ATOM 0 HE3 MET A 21 3.085 1.042 -7.126 1.00 0.00 H new ATOM 322 N LYS A 22 5.497 -1.157 -2.934 1.00 0.00 N ATOM 323 CA LYS A 22 5.740 -0.152 -1.956 1.00 0.00 C ATOM 324 C LYS A 22 5.633 1.221 -2.544 1.00 0.00 C ATOM 325 O LYS A 22 6.325 1.567 -3.517 1.00 0.00 O ATOM 326 CB LYS A 22 7.088 -0.367 -1.270 1.00 0.00 C ATOM 327 CG LYS A 22 7.123 -1.612 -0.388 1.00 0.00 C ATOM 328 CD LYS A 22 8.511 -1.874 0.193 1.00 0.00 C ATOM 329 CE LYS A 22 9.028 -0.723 1.052 1.00 0.00 C ATOM 330 NZ LYS A 22 8.194 -0.462 2.250 1.00 0.00 N ATOM 0 H LYS A 22 6.338 -1.509 -3.392 1.00 0.00 H new ATOM 0 HA LYS A 22 4.966 -0.237 -1.193 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.866 -0.446 -2.029 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.323 0.507 -0.663 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.407 -1.498 0.426 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.807 -2.477 -0.972 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.481 -2.783 0.794 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.212 -2.054 -0.622 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.047 -0.945 1.369 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.073 0.182 0.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.608 0.319 2.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.231 -0.204 1.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.157 -1.318 2.840 1.00 0.00 H new ATOM 344 N LYS A 23 4.737 1.972 -1.995 1.00 0.00 N ATOM 345 CA LYS A 23 4.534 3.327 -2.376 1.00 0.00 C ATOM 346 C LYS A 23 4.819 4.224 -1.204 1.00 0.00 C ATOM 347 O LYS A 23 4.798 3.767 -0.045 1.00 0.00 O ATOM 348 CB LYS A 23 3.133 3.546 -2.975 1.00 0.00 C ATOM 349 CG LYS A 23 1.976 2.901 -2.225 1.00 0.00 C ATOM 350 CD LYS A 23 0.652 3.106 -2.972 1.00 0.00 C ATOM 351 CE LYS A 23 0.697 2.503 -4.383 1.00 0.00 C ATOM 352 NZ LYS A 23 -0.555 2.711 -5.142 1.00 0.00 N ATOM 0 H LYS A 23 4.113 1.653 -1.254 1.00 0.00 H new ATOM 0 HA LYS A 23 5.232 3.585 -3.172 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.949 4.619 -3.033 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.134 3.167 -3.997 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.167 1.835 -2.103 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.903 3.329 -1.225 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.160 2.648 -2.406 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.433 4.172 -3.038 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.527 2.945 -4.934 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.897 1.434 -4.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.414 2.421 -6.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.316 2.142 -4.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.817 3.717 -5.111 1.00 0.00 H new ATOM 366 N ARG A 24 5.093 5.464 -1.477 1.00 0.00 N ATOM 367 CA ARG A 24 5.469 6.396 -0.459 1.00 0.00 C ATOM 368 C ARG A 24 4.713 7.700 -0.644 1.00 0.00 C ATOM 369 O ARG A 24 4.825 8.362 -1.681 1.00 0.00 O ATOM 370 CB ARG A 24 6.971 6.648 -0.503 1.00 0.00 C ATOM 371 CG ARG A 24 7.482 7.489 0.650 1.00 0.00 C ATOM 372 CD ARG A 24 8.970 7.716 0.546 1.00 0.00 C ATOM 373 NE ARG A 24 9.728 6.465 0.565 1.00 0.00 N ATOM 374 CZ ARG A 24 11.002 6.343 0.171 1.00 0.00 C ATOM 375 NH1 ARG A 24 11.668 7.408 -0.298 1.00 0.00 N ATOM 376 NH2 ARG A 24 11.604 5.162 0.240 1.00 0.00 N ATOM 0 H ARG A 24 5.062 5.859 -2.417 1.00 0.00 H new ATOM 0 HA ARG A 24 5.215 5.976 0.514 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.491 5.690 -0.501 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.220 7.144 -1.441 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.965 8.449 0.660 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.253 6.994 1.594 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.189 8.256 -0.375 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.297 8.348 1.372 1.00 0.00 H new ATOM 0 HE ARG A 24 9.253 5.627 0.902 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.204 8.315 -0.356 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.638 7.311 -0.597 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.096 4.351 0.592 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.574 5.066 -0.059 1.00 0.00 H new ATOM 390 N CYS A 25 3.948 8.040 0.328 1.00 0.00 N ATOM 391 CA CYS A 25 3.178 9.244 0.330 1.00 0.00 C ATOM 392 C CYS A 25 3.492 9.992 1.598 1.00 0.00 C ATOM 393 O CYS A 25 4.160 11.039 1.545 1.00 0.00 O ATOM 394 CB CYS A 25 1.686 8.930 0.255 1.00 0.00 C ATOM 395 SG CYS A 25 1.150 8.040 -1.250 1.00 0.00 S ATOM 396 OXT CYS A 25 3.176 9.474 2.679 1.00 0.00 O ATOM 0 H CYS A 25 3.832 7.477 1.171 1.00 0.00 H new ATOM 0 HA CYS A 25 3.431 9.850 -0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.412 8.335 1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.131 9.866 0.321 1.00 0.00 H new TER 401 CYS A 25