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 Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 164:sc= -0.76 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.0384 K(o=-0.038,f=-1.9) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.401 USER MOD Single : A 19 LYS NZ :NH3+ -154:sc= 1.29 (180deg=1.09) USER MOD Single : A 20 LYS NZ :NH3+ -171:sc= 0.607 (180deg=0.402) USER MOD Single : A 21 MET CE :methyl 174:sc= -0.12 (180deg=-0.303) USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= -0.0273 (180deg=-0.194) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.679 -5.392 5.973 1.00 0.00 N ATOM 2 CA CYS A 1 -2.911 -4.972 4.818 1.00 0.00 C ATOM 3 C CYS A 1 -3.536 -3.794 4.099 1.00 0.00 C ATOM 4 O CYS A 1 -4.268 -3.942 3.100 1.00 0.00 O ATOM 5 CB CYS A 1 -2.653 -6.124 3.865 1.00 0.00 C ATOM 6 SG CYS A 1 -1.429 -7.333 4.476 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.208 -6.200 6.428 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.747 -4.605 6.650 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.634 -5.673 5.672 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.948 -4.633 5.199 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.593 -6.640 3.672 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.308 -5.723 2.912 1.00 0.00 H new ATOM 13 N SER A 2 -3.279 -2.636 4.615 1.00 0.00 N ATOM 14 CA SER A 2 -3.759 -1.435 4.054 1.00 0.00 C ATOM 15 C SER A 2 -2.569 -0.519 3.834 1.00 0.00 C ATOM 16 O SER A 2 -1.531 -0.671 4.480 1.00 0.00 O ATOM 17 CB SER A 2 -4.780 -0.798 4.997 1.00 0.00 C ATOM 18 OG SER A 2 -5.822 -1.724 5.329 1.00 0.00 O ATOM 0 H SER A 2 -2.717 -2.506 5.456 1.00 0.00 H new ATOM 0 HA SER A 2 -4.258 -1.619 3.103 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.281 -0.465 5.907 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.211 0.087 4.528 1.00 0.00 H new ATOM 0 HG SER A 2 -6.461 -1.294 5.934 1.00 0.00 H new ATOM 24 N TYR A 3 -2.716 0.386 2.945 1.00 0.00 N ATOM 25 CA TYR A 3 -1.693 1.308 2.571 1.00 0.00 C ATOM 26 C TYR A 3 -2.186 2.706 2.921 1.00 0.00 C ATOM 27 O TYR A 3 -3.388 2.909 3.059 1.00 0.00 O ATOM 28 CB TYR A 3 -1.451 1.137 1.056 1.00 0.00 C ATOM 29 CG TYR A 3 -0.484 2.098 0.420 1.00 0.00 C ATOM 30 CD1 TYR A 3 0.881 1.923 0.538 1.00 0.00 C ATOM 31 CD2 TYR A 3 -0.947 3.172 -0.324 1.00 0.00 C ATOM 32 CE1 TYR A 3 1.758 2.792 -0.064 1.00 0.00 C ATOM 33 CE2 TYR A 3 -0.083 4.044 -0.924 1.00 0.00 C ATOM 34 CZ TYR A 3 1.268 3.852 -0.792 1.00 0.00 C ATOM 35 OH TYR A 3 2.132 4.710 -1.397 1.00 0.00 O ATOM 0 H TYR A 3 -3.587 0.518 2.430 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.751 1.136 3.093 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -1.091 0.123 0.880 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.409 1.228 0.545 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.264 1.092 1.111 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.011 3.322 -0.431 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.823 2.645 0.033 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.461 4.877 -1.497 1.00 0.00 H new ATOM 0 HH TYR A 3 1.652 5.239 -2.068 1.00 0.00 H new ATOM 45 N THR A 4 -1.304 3.640 3.105 1.00 0.00 N ATOM 46 CA THR A 4 -1.715 4.974 3.436 1.00 0.00 C ATOM 47 C THR A 4 -0.992 5.977 2.545 1.00 0.00 C ATOM 48 O THR A 4 0.228 5.921 2.387 1.00 0.00 O ATOM 49 CB THR A 4 -1.447 5.288 4.929 1.00 0.00 C ATOM 50 OG1 THR A 4 -2.034 4.251 5.749 1.00 0.00 O ATOM 51 CG2 THR A 4 -2.056 6.631 5.321 1.00 0.00 C ATOM 0 H THR A 4 -0.295 3.506 3.032 1.00 0.00 H new ATOM 0 HA THR A 4 -2.789 5.053 3.265 1.00 0.00 H new ATOM 0 HB THR A 4 -0.369 5.331 5.083 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.865 4.446 6.694 1.00 0.00 H new ATOM 0 HG21 THR A 4 -1.854 6.829 6.374 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.616 7.421 4.713 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.133 6.604 5.157 1.00 0.00 H new ATOM 59 N CYS A 5 -1.749 6.837 1.929 1.00 0.00 N ATOM 60 CA CYS A 5 -1.217 7.885 1.107 1.00 0.00 C ATOM 61 C CYS A 5 -1.751 9.211 1.651 1.00 0.00 C ATOM 62 O CYS A 5 -2.857 9.638 1.299 1.00 0.00 O ATOM 63 CB CYS A 5 -1.629 7.656 -0.365 1.00 0.00 C ATOM 64 SG CYS A 5 -0.944 8.817 -1.625 1.00 0.00 S ATOM 0 H CYS A 5 -2.767 6.830 1.984 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.127 7.898 1.133 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.336 6.644 -0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.717 7.700 -0.422 1.00 0.00 H new HETATM 69 N DPR A 6 -0.985 9.861 2.555 1.00 0.00 N HETATM 70 CA DPR A 6 -1.417 11.088 3.239 1.00 0.00 C HETATM 71 CB DPR A 6 -0.294 11.331 4.252 1.00 0.00 C HETATM 72 CG DPR A 6 0.897 10.706 3.633 1.00 0.00 C HETATM 73 CD DPR A 6 0.385 9.467 2.969 1.00 0.00 C HETATM 74 C DPR A 6 -2.750 10.871 3.981 1.00 0.00 C HETATM 75 O DPR A 6 -2.867 9.974 4.818 1.00 0.00 O HETATM 0 HG3 DPR A 6 1.364 11.376 2.911 1.00 0.00 H new HETATM 0 HG2 DPR A 6 1.652 10.469 4.382 1.00 0.00 H new HETATM 0 HD3 DPR A 6 0.373 8.617 3.652 1.00 0.00 H new HETATM 0 HD2 DPR A 6 1.000 9.182 2.115 1.00 0.00 H new HETATM 0 HB3 DPR A 6 -0.139 12.396 4.427 1.00 0.00 H new HETATM 0 HB2 DPR A 6 -0.524 10.880 5.217 1.00 0.00 H new HETATM 0 HA DPR A 6 -1.581 11.917 2.551 1.00 0.00 H new ATOM 83 N PRO A 7 -3.780 11.663 3.661 1.00 0.00 N ATOM 84 CA PRO A 7 -5.100 11.531 4.282 1.00 0.00 C ATOM 85 C PRO A 7 -5.942 10.390 3.662 1.00 0.00 C ATOM 86 O PRO A 7 -7.080 10.137 4.073 1.00 0.00 O ATOM 87 CB PRO A 7 -5.744 12.888 3.996 1.00 0.00 C ATOM 88 CG PRO A 7 -5.141 13.320 2.706 1.00 0.00 C ATOM 89 CD PRO A 7 -3.733 12.788 2.699 1.00 0.00 C ATOM 0 HA PRO A 7 -5.033 11.280 5.340 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.828 12.805 3.920 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.534 13.603 4.792 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.708 12.929 1.861 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.147 14.406 2.619 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.436 12.453 1.705 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.016 13.549 3.007 1.00 0.00 H new ATOM 97 N GLN A 8 -5.387 9.708 2.692 1.00 0.00 N ATOM 98 CA GLN A 8 -6.079 8.637 2.016 1.00 0.00 C ATOM 99 C GLN A 8 -5.613 7.282 2.523 1.00 0.00 C ATOM 100 O GLN A 8 -4.475 6.874 2.270 1.00 0.00 O ATOM 101 CB GLN A 8 -5.835 8.711 0.504 1.00 0.00 C ATOM 102 CG GLN A 8 -6.445 7.556 -0.292 1.00 0.00 C ATOM 103 CD GLN A 8 -5.958 7.520 -1.725 1.00 0.00 C ATOM 104 OE1 GLN A 8 -4.841 7.935 -2.018 1.00 0.00 O ATOM 105 NE2 GLN A 8 -6.765 7.007 -2.618 1.00 0.00 N ATOM 0 H GLN A 8 -4.442 9.879 2.348 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.143 8.751 2.223 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -6.242 9.650 0.128 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.760 8.734 0.322 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -6.199 6.613 0.196 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -7.531 7.646 -0.283 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.687 6.672 -2.339 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.472 6.943 -3.593 1.00 0.00 H new ATOM 114 N THR A 9 -6.455 6.606 3.255 1.00 0.00 N ATOM 115 CA THR A 9 -6.176 5.247 3.605 1.00 0.00 C ATOM 116 C THR A 9 -6.619 4.391 2.417 1.00 0.00 C ATOM 117 O THR A 9 -7.710 4.586 1.859 1.00 0.00 O ATOM 118 CB THR A 9 -6.901 4.831 4.896 1.00 0.00 C ATOM 119 OG1 THR A 9 -6.578 5.779 5.933 1.00 0.00 O ATOM 120 CG2 THR A 9 -6.468 3.434 5.342 1.00 0.00 C ATOM 0 H THR A 9 -7.334 6.974 3.618 1.00 0.00 H new ATOM 0 HA THR A 9 -5.113 5.114 3.807 1.00 0.00 H new ATOM 0 HB THR A 9 -7.975 4.815 4.708 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.036 5.526 6.762 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.996 3.164 6.257 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.705 2.713 4.560 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.394 3.428 5.527 1.00 0.00 H new ATOM 128 N TYR A 10 -5.781 3.515 2.016 1.00 0.00 N ATOM 129 CA TYR A 10 -5.958 2.761 0.826 1.00 0.00 C ATOM 130 C TYR A 10 -6.018 1.286 1.193 1.00 0.00 C ATOM 131 O TYR A 10 -5.126 0.777 1.856 1.00 0.00 O ATOM 132 CB TYR A 10 -4.722 3.061 -0.025 1.00 0.00 C ATOM 133 CG TYR A 10 -4.759 2.644 -1.462 1.00 0.00 C ATOM 134 CD1 TYR A 10 -5.286 3.492 -2.413 1.00 0.00 C ATOM 135 CD2 TYR A 10 -4.217 1.438 -1.881 1.00 0.00 C ATOM 136 CE1 TYR A 10 -5.278 3.161 -3.741 1.00 0.00 C ATOM 137 CE2 TYR A 10 -4.214 1.090 -3.213 1.00 0.00 C ATOM 138 CZ TYR A 10 -4.743 1.961 -4.140 1.00 0.00 C ATOM 139 OH TYR A 10 -4.716 1.641 -5.469 1.00 0.00 O ATOM 0 H TYR A 10 -4.923 3.291 2.520 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.874 3.010 0.289 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.542 4.135 0.010 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.865 2.578 0.444 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.713 4.435 -2.104 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.792 0.763 -1.153 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.691 3.841 -4.472 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.801 0.143 -3.528 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.305 0.759 -5.585 1.00 0.00 H new ATOM 149 N THR A 11 -7.051 0.613 0.803 1.00 0.00 N ATOM 150 CA THR A 11 -7.139 -0.796 1.059 1.00 0.00 C ATOM 151 C THR A 11 -6.486 -1.494 -0.128 1.00 0.00 C ATOM 152 O THR A 11 -6.734 -1.128 -1.281 1.00 0.00 O ATOM 153 CB THR A 11 -8.617 -1.242 1.215 1.00 0.00 C ATOM 154 OG1 THR A 11 -9.259 -0.410 2.210 1.00 0.00 O ATOM 155 CG2 THR A 11 -8.698 -2.698 1.671 1.00 0.00 C ATOM 0 H THR A 11 -7.848 1.011 0.306 1.00 0.00 H new ATOM 0 HA THR A 11 -6.636 -1.053 1.991 1.00 0.00 H new ATOM 0 HB THR A 11 -9.114 -1.143 0.250 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.194 -0.685 2.313 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.743 -2.989 1.774 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.214 -3.338 0.933 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.195 -2.807 2.632 1.00 0.00 H new ATOM 163 N PHE A 12 -5.619 -2.430 0.134 1.00 0.00 N ATOM 164 CA PHE A 12 -4.896 -3.050 -0.936 1.00 0.00 C ATOM 165 C PHE A 12 -5.455 -4.455 -1.185 1.00 0.00 C ATOM 166 O PHE A 12 -5.774 -5.167 -0.218 1.00 0.00 O ATOM 167 CB PHE A 12 -3.405 -3.101 -0.585 1.00 0.00 C ATOM 168 CG PHE A 12 -2.507 -3.137 -1.788 1.00 0.00 C ATOM 169 CD1 PHE A 12 -2.107 -1.957 -2.395 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.078 -4.331 -2.318 1.00 0.00 C ATOM 171 CE1 PHE A 12 -1.297 -1.978 -3.508 1.00 0.00 C ATOM 172 CE2 PHE A 12 -1.269 -4.357 -3.425 1.00 0.00 C ATOM 173 CZ PHE A 12 -0.878 -3.183 -4.024 1.00 0.00 C ATOM 0 H PHE A 12 -5.398 -2.776 1.068 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.012 -2.468 -1.851 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.153 -2.231 0.021 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.214 -3.982 0.028 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.434 -1.011 -1.990 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.382 -5.259 -1.857 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.992 -1.053 -3.974 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.938 -5.303 -3.828 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.243 -3.206 -4.898 1.00 0.00 H new ATOM 183 N PRO A 13 -5.642 -4.844 -2.472 1.00 0.00 N ATOM 184 CA PRO A 13 -6.154 -6.173 -2.852 1.00 0.00 C ATOM 185 C PRO A 13 -5.289 -7.316 -2.317 1.00 0.00 C ATOM 186 O PRO A 13 -5.764 -8.178 -1.552 1.00 0.00 O ATOM 187 CB PRO A 13 -6.122 -6.165 -4.395 1.00 0.00 C ATOM 188 CG PRO A 13 -5.287 -4.987 -4.773 1.00 0.00 C ATOM 189 CD PRO A 13 -5.413 -3.999 -3.657 1.00 0.00 C ATOM 0 HA PRO A 13 -7.147 -6.343 -2.435 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.694 -7.089 -4.783 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.127 -6.081 -4.808 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.247 -5.279 -4.916 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.629 -4.555 -5.713 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.511 -3.396 -3.551 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.240 -3.309 -3.824 1.00 0.00 H new ATOM 197 N THR A 14 -4.042 -7.323 -2.706 1.00 0.00 N ATOM 198 CA THR A 14 -3.128 -8.329 -2.306 1.00 0.00 C ATOM 199 C THR A 14 -2.364 -7.928 -1.038 1.00 0.00 C ATOM 200 O THR A 14 -1.528 -7.029 -1.045 1.00 0.00 O ATOM 201 CB THR A 14 -2.191 -8.656 -3.473 1.00 0.00 C ATOM 202 OG1 THR A 14 -1.875 -7.435 -4.168 1.00 0.00 O ATOM 203 CG2 THR A 14 -2.861 -9.623 -4.431 1.00 0.00 C ATOM 0 H THR A 14 -3.638 -6.614 -3.319 1.00 0.00 H new ATOM 0 HA THR A 14 -3.681 -9.232 -2.047 1.00 0.00 H new ATOM 0 HB THR A 14 -1.282 -9.118 -3.089 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.274 -7.631 -4.917 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.184 -9.846 -5.255 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.108 -10.545 -3.904 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.773 -9.173 -4.823 1.00 0.00 H new ATOM 211 N CYS A 15 -2.674 -8.604 0.041 1.00 0.00 N ATOM 212 CA CYS A 15 -2.102 -8.342 1.351 1.00 0.00 C ATOM 213 C CYS A 15 -0.586 -8.550 1.347 1.00 0.00 C ATOM 214 O CYS A 15 0.159 -7.764 1.930 1.00 0.00 O ATOM 215 CB CYS A 15 -2.811 -9.239 2.394 1.00 0.00 C ATOM 216 SG CYS A 15 -2.239 -9.173 4.150 1.00 0.00 S ATOM 0 H CYS A 15 -3.346 -9.371 0.039 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.264 -7.298 1.619 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.871 -8.987 2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.725 -10.272 2.056 1.00 0.00 H new ATOM 221 N GLU A 16 -0.129 -9.540 0.620 1.00 0.00 N ATOM 222 CA GLU A 16 1.277 -9.858 0.592 1.00 0.00 C ATOM 223 C GLU A 16 2.050 -8.773 -0.177 1.00 0.00 C ATOM 224 O GLU A 16 3.193 -8.438 0.164 1.00 0.00 O ATOM 225 CB GLU A 16 1.481 -11.222 -0.047 1.00 0.00 C ATOM 226 CG GLU A 16 2.784 -11.871 0.336 1.00 0.00 C ATOM 227 CD GLU A 16 2.844 -12.144 1.822 1.00 0.00 C ATOM 228 OE1 GLU A 16 3.226 -11.252 2.597 1.00 0.00 O ATOM 229 OE2 GLU A 16 2.515 -13.262 2.241 1.00 0.00 O ATOM 0 H GLU A 16 -0.713 -10.141 0.038 1.00 0.00 H new ATOM 0 HA GLU A 16 1.660 -9.890 1.612 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.659 -11.877 0.241 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.440 -11.117 -1.131 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.903 -12.805 -0.213 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.613 -11.225 0.049 1.00 0.00 H new ATOM 236 N GLU A 17 1.392 -8.199 -1.173 1.00 0.00 N ATOM 237 CA GLU A 17 1.980 -7.157 -1.997 1.00 0.00 C ATOM 238 C GLU A 17 1.888 -5.814 -1.280 1.00 0.00 C ATOM 239 O GLU A 17 2.728 -4.964 -1.454 1.00 0.00 O ATOM 240 CB GLU A 17 1.272 -7.111 -3.358 1.00 0.00 C ATOM 241 CG GLU A 17 1.746 -6.027 -4.331 1.00 0.00 C ATOM 242 CD GLU A 17 3.210 -6.120 -4.690 1.00 0.00 C ATOM 243 OE1 GLU A 17 3.658 -7.169 -5.194 1.00 0.00 O ATOM 244 OE2 GLU A 17 3.933 -5.127 -4.555 1.00 0.00 O ATOM 0 H GLU A 17 0.436 -8.443 -1.432 1.00 0.00 H new ATOM 0 HA GLU A 17 3.034 -7.377 -2.168 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.393 -8.081 -3.840 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.205 -6.973 -3.184 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.154 -6.089 -5.244 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.552 -5.049 -3.891 1.00 0.00 H new ATOM 251 N ALA A 18 0.889 -5.665 -0.430 1.00 0.00 N ATOM 252 CA ALA A 18 0.687 -4.435 0.342 1.00 0.00 C ATOM 253 C ALA A 18 1.893 -4.119 1.227 1.00 0.00 C ATOM 254 O ALA A 18 2.232 -2.960 1.443 1.00 0.00 O ATOM 255 CB ALA A 18 -0.563 -4.552 1.192 1.00 0.00 C ATOM 0 H ALA A 18 0.191 -6.387 -0.250 1.00 0.00 H new ATOM 0 HA ALA A 18 0.569 -3.615 -0.366 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.703 -3.633 1.761 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.427 -4.715 0.548 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.459 -5.392 1.879 1.00 0.00 H new ATOM 261 N LYS A 19 2.548 -5.163 1.693 1.00 0.00 N ATOM 262 CA LYS A 19 3.728 -5.043 2.556 1.00 0.00 C ATOM 263 C LYS A 19 4.956 -4.704 1.696 1.00 0.00 C ATOM 264 O LYS A 19 5.965 -4.199 2.179 1.00 0.00 O ATOM 265 CB LYS A 19 3.986 -6.393 3.224 1.00 0.00 C ATOM 266 CG LYS A 19 2.778 -7.019 3.909 1.00 0.00 C ATOM 267 CD LYS A 19 3.098 -8.447 4.300 1.00 0.00 C ATOM 268 CE LYS A 19 1.889 -9.205 4.816 1.00 0.00 C ATOM 269 NZ LYS A 19 2.216 -10.637 5.006 1.00 0.00 N ATOM 0 H LYS A 19 2.284 -6.127 1.489 1.00 0.00 H new ATOM 0 HA LYS A 19 3.557 -4.264 3.299 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.357 -7.088 2.471 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.779 -6.270 3.962 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.509 -6.441 4.793 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.917 -6.999 3.241 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.507 -8.971 3.437 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.872 -8.443 5.067 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.558 -8.773 5.760 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.062 -9.105 4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.349 -11.205 4.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.896 -10.937 4.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.633 -10.776 5.949 1.00 0.00 H new ATOM 283 N LYS A 20 4.837 -4.997 0.426 1.00 0.00 N ATOM 284 CA LYS A 20 5.910 -4.866 -0.547 1.00 0.00 C ATOM 285 C LYS A 20 5.739 -3.581 -1.386 1.00 0.00 C ATOM 286 O LYS A 20 6.663 -3.136 -2.085 1.00 0.00 O ATOM 287 CB LYS A 20 5.882 -6.138 -1.423 1.00 0.00 C ATOM 288 CG LYS A 20 6.759 -6.141 -2.660 1.00 0.00 C ATOM 289 CD LYS A 20 6.608 -7.449 -3.410 1.00 0.00 C ATOM 290 CE LYS A 20 7.132 -7.355 -4.834 1.00 0.00 C ATOM 291 NZ LYS A 20 6.317 -6.433 -5.659 1.00 0.00 N ATOM 0 H LYS A 20 3.968 -5.344 0.021 1.00 0.00 H new ATOM 0 HA LYS A 20 6.878 -4.775 -0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.171 -6.985 -0.800 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.853 -6.311 -1.737 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.487 -5.309 -3.309 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.801 -5.996 -2.375 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.144 -8.235 -2.878 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.557 -7.736 -3.429 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.166 -7.012 -4.819 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.132 -8.346 -5.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.607 -6.510 -6.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.312 -6.685 -5.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.459 -5.456 -5.331 1.00 0.00 H new ATOM 305 N MET A 21 4.565 -3.001 -1.327 1.00 0.00 N ATOM 306 CA MET A 21 4.268 -1.796 -2.049 1.00 0.00 C ATOM 307 C MET A 21 4.969 -0.632 -1.412 1.00 0.00 C ATOM 308 O MET A 21 4.727 -0.293 -0.247 1.00 0.00 O ATOM 309 CB MET A 21 2.761 -1.547 -2.145 1.00 0.00 C ATOM 310 CG MET A 21 2.401 -0.299 -2.952 1.00 0.00 C ATOM 311 SD MET A 21 3.118 -0.313 -4.622 1.00 0.00 S ATOM 312 CE MET A 21 2.373 -1.796 -5.315 1.00 0.00 C ATOM 0 H MET A 21 3.787 -3.357 -0.772 1.00 0.00 H new ATOM 0 HA MET A 21 4.635 -1.913 -3.069 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.285 -2.415 -2.601 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.352 -1.451 -1.139 1.00 0.00 H new ATOM 0 HG2 MET A 21 1.316 -0.220 -3.027 1.00 0.00 H new ATOM 0 HG3 MET A 21 2.749 0.586 -2.419 1.00 0.00 H new ATOM 0 HE1 MET A 21 2.636 -1.876 -6.370 1.00 0.00 H new ATOM 0 HE2 MET A 21 2.742 -2.672 -4.781 1.00 0.00 H new ATOM 0 HE3 MET A 21 1.289 -1.740 -5.214 1.00 0.00 H new ATOM 322 N LYS A 22 5.866 -0.066 -2.151 1.00 0.00 N ATOM 323 CA LYS A 22 6.642 1.046 -1.688 1.00 0.00 C ATOM 324 C LYS A 22 5.834 2.320 -1.780 1.00 0.00 C ATOM 325 O LYS A 22 5.042 2.495 -2.713 1.00 0.00 O ATOM 326 CB LYS A 22 7.972 1.121 -2.431 1.00 0.00 C ATOM 327 CG LYS A 22 8.749 -0.183 -2.317 1.00 0.00 C ATOM 328 CD LYS A 22 10.131 -0.104 -2.918 1.00 0.00 C ATOM 329 CE LYS A 22 10.824 -1.463 -2.866 1.00 0.00 C ATOM 330 NZ LYS A 22 10.924 -2.001 -1.482 1.00 0.00 N ATOM 0 H LYS A 22 6.086 -0.362 -3.102 1.00 0.00 H new ATOM 0 HA LYS A 22 6.889 0.906 -0.636 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.791 1.347 -3.482 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.570 1.938 -2.028 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.832 -0.459 -1.266 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.189 -0.977 -2.812 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.064 0.236 -3.952 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.725 0.633 -2.378 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.276 -2.170 -3.488 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.824 -1.373 -3.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.559 -2.825 -1.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.302 -1.266 -0.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.980 -2.288 -1.152 1.00 0.00 H new ATOM 344 N LYS A 23 6.021 3.180 -0.816 1.00 0.00 N ATOM 345 CA LYS A 23 5.203 4.360 -0.660 1.00 0.00 C ATOM 346 C LYS A 23 5.449 5.440 -1.702 1.00 0.00 C ATOM 347 O LYS A 23 6.437 6.171 -1.660 1.00 0.00 O ATOM 348 CB LYS A 23 5.298 4.906 0.761 1.00 0.00 C ATOM 349 CG LYS A 23 4.753 3.940 1.795 1.00 0.00 C ATOM 350 CD LYS A 23 4.917 4.451 3.208 1.00 0.00 C ATOM 351 CE LYS A 23 4.330 3.457 4.190 1.00 0.00 C ATOM 352 NZ LYS A 23 4.563 3.837 5.594 1.00 0.00 N ATOM 0 H LYS A 23 6.750 3.084 -0.109 1.00 0.00 H new ATOM 0 HA LYS A 23 4.178 4.034 -0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.340 5.129 0.991 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.749 5.846 0.823 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.696 3.760 1.598 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.263 2.982 1.697 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.973 4.610 3.426 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.421 5.416 3.314 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.258 3.370 4.015 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.763 2.474 4.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.141 3.123 6.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.586 3.894 5.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.127 4.763 5.780 1.00 0.00 H new ATOM 366 N ARG A 24 4.549 5.499 -2.636 1.00 0.00 N ATOM 367 CA ARG A 24 4.519 6.510 -3.643 1.00 0.00 C ATOM 368 C ARG A 24 3.278 7.327 -3.397 1.00 0.00 C ATOM 369 O ARG A 24 2.155 6.822 -3.521 1.00 0.00 O ATOM 370 CB ARG A 24 4.470 5.890 -5.037 1.00 0.00 C ATOM 371 CG ARG A 24 4.330 6.909 -6.160 1.00 0.00 C ATOM 372 CD ARG A 24 4.290 6.232 -7.508 1.00 0.00 C ATOM 373 NE ARG A 24 5.540 5.528 -7.793 1.00 0.00 N ATOM 374 CZ ARG A 24 5.649 4.404 -8.503 1.00 0.00 C ATOM 375 NH1 ARG A 24 4.555 3.788 -8.973 1.00 0.00 N ATOM 376 NH2 ARG A 24 6.856 3.890 -8.737 1.00 0.00 N ATOM 0 H ARG A 24 3.791 4.821 -2.719 1.00 0.00 H new ATOM 0 HA ARG A 24 5.417 7.125 -3.595 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.378 5.309 -5.198 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.633 5.193 -5.085 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.420 7.491 -6.015 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.165 7.609 -6.126 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.459 5.527 -7.537 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.105 6.975 -8.284 1.00 0.00 H new ATOM 0 HE ARG A 24 6.399 5.930 -7.418 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.631 4.178 -8.789 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.647 2.929 -9.515 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.688 4.356 -8.374 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.948 3.031 -9.279 1.00 0.00 H new ATOM 390 N CYS A 25 3.450 8.538 -3.004 1.00 0.00 N ATOM 391 CA CYS A 25 2.337 9.361 -2.680 1.00 0.00 C ATOM 392 C CYS A 25 2.670 10.781 -3.074 1.00 0.00 C ATOM 393 O CYS A 25 2.193 11.249 -4.136 1.00 0.00 O ATOM 394 CB CYS A 25 2.032 9.242 -1.178 1.00 0.00 C ATOM 395 SG CYS A 25 0.437 9.956 -0.664 1.00 0.00 S ATOM 396 OXT CYS A 25 3.485 11.405 -2.397 1.00 0.00 O ATOM 0 H CYS A 25 4.360 8.986 -2.898 1.00 0.00 H new ATOM 0 HA CYS A 25 1.445 9.047 -3.221 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.049 8.188 -0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.830 9.731 -0.620 1.00 0.00 H new TER 401 CYS A 25