USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 3 GLN : amide:sc= 0.691 K(o=0.69,f=-0.22) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 161:sc= -0.1 (180deg=-0.587) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.154 USER MOD Single : A 14 LYS NZ :NH3+ -171:sc=-0.00597 (180deg=-0.0996) USER MOD Single : A 16 CYS SG : rot 73:sc= 0.638 USER MOD Single : A 17 LYS NZ :NH3+ 171:sc= -0.0026 (180deg=-0.0836) USER MOD Single : A 19 MET CE :methyl -171:sc=-0.00258 (180deg=-0.152) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N GLN A 3 -6.058 0.998 2.179 1.00 0.00 N ATOM 35 CA GLN A 3 -4.859 1.069 2.967 1.00 0.00 C ATOM 36 C GLN A 3 -4.080 2.333 2.689 1.00 0.00 C ATOM 37 O GLN A 3 -3.877 2.724 1.530 1.00 0.00 O ATOM 38 CB GLN A 3 -3.982 -0.162 2.794 1.00 0.00 C ATOM 39 CG GLN A 3 -4.671 -1.484 3.074 1.00 0.00 C ATOM 40 CD GLN A 3 -5.278 -1.533 4.449 1.00 0.00 C ATOM 41 OE1 GLN A 3 -6.439 -1.186 4.641 1.00 0.00 O ATOM 42 NE2 GLN A 3 -4.510 -1.942 5.417 1.00 0.00 N ATOM 0 HA GLN A 3 -5.176 1.096 4.009 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.601 -0.177 1.773 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.120 -0.071 3.455 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.450 -1.650 2.330 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.951 -2.296 2.968 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.549 -2.223 5.222 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.869 -1.981 6.371 1.00 0.00 H new ATOM 51 N LYS A 4 -3.686 2.988 3.753 1.00 0.00 N ATOM 52 CA LYS A 4 -2.909 4.200 3.671 1.00 0.00 C ATOM 53 C LYS A 4 -1.434 3.847 3.693 1.00 0.00 C ATOM 54 O LYS A 4 -1.083 2.718 3.971 1.00 0.00 O ATOM 55 CB LYS A 4 -3.236 5.126 4.839 1.00 0.00 C ATOM 56 CG LYS A 4 -4.706 5.525 4.954 1.00 0.00 C ATOM 57 CD LYS A 4 -4.943 6.486 6.124 1.00 0.00 C ATOM 58 CE LYS A 4 -4.546 5.866 7.461 1.00 0.00 C ATOM 59 NZ LYS A 4 -4.772 6.776 8.592 1.00 0.00 N ATOM 0 H LYS A 4 -3.897 2.693 4.706 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.152 4.717 2.743 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.934 4.638 5.766 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.636 6.031 4.745 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.029 5.996 4.025 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.316 4.632 5.088 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.371 7.400 5.964 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.995 6.769 6.154 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.116 4.950 7.616 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.493 5.585 7.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.487 6.308 9.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.209 7.640 8.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.781 7.024 8.641 1.00 0.00 H new ATOM 73 N TRP A 5 -0.589 4.830 3.473 1.00 0.00 N ATOM 74 CA TRP A 5 0.868 4.636 3.395 1.00 0.00 C ATOM 75 C TRP A 5 1.475 4.222 4.745 1.00 0.00 C ATOM 76 O TRP A 5 2.553 3.636 4.798 1.00 0.00 O ATOM 77 CB TRP A 5 1.543 5.919 2.888 1.00 0.00 C ATOM 78 CG TRP A 5 1.342 7.101 3.791 1.00 0.00 C ATOM 79 CD1 TRP A 5 2.136 7.476 4.830 1.00 0.00 C ATOM 80 CD2 TRP A 5 0.277 8.052 3.741 1.00 0.00 C ATOM 81 NE1 TRP A 5 1.619 8.582 5.441 1.00 0.00 N ATOM 82 CE2 TRP A 5 0.486 8.963 4.791 1.00 0.00 C ATOM 83 CE3 TRP A 5 -0.835 8.221 2.913 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -0.373 10.017 5.037 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -1.684 9.275 3.157 1.00 0.00 C ATOM 86 CH2 TRP A 5 -1.450 10.157 4.209 1.00 0.00 C ATOM 0 H TRP A 5 -0.881 5.798 3.340 1.00 0.00 H new ATOM 0 HA TRP A 5 1.049 3.822 2.693 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.612 5.737 2.774 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.153 6.158 1.898 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.043 6.972 5.128 1.00 0.00 H new ATOM 0 HE1 TRP A 5 2.019 9.049 6.255 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.024 7.538 2.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -0.199 10.703 5.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -2.546 9.421 2.523 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.138 10.973 4.374 1.00 0.00 H new ATOM 97 N MET A 6 0.793 4.568 5.825 1.00 0.00 N ATOM 98 CA MET A 6 1.250 4.206 7.162 1.00 0.00 C ATOM 99 C MET A 6 0.821 2.786 7.461 1.00 0.00 C ATOM 100 O MET A 6 1.371 2.101 8.325 1.00 0.00 O ATOM 101 CB MET A 6 0.635 5.137 8.197 1.00 0.00 C ATOM 102 CG MET A 6 1.137 4.890 9.604 1.00 0.00 C ATOM 103 SD MET A 6 0.315 5.905 10.854 1.00 0.00 S ATOM 104 CE MET A 6 -1.345 5.239 10.761 1.00 0.00 C ATOM 0 H MET A 6 -0.078 5.098 5.805 1.00 0.00 H new ATOM 0 HA MET A 6 2.336 4.291 7.204 1.00 0.00 H new ATOM 0 HB2 MET A 6 0.849 6.169 7.919 1.00 0.00 H new ATOM 0 HB3 MET A 6 -0.449 5.021 8.181 1.00 0.00 H new ATOM 0 HG2 MET A 6 0.996 3.838 9.852 1.00 0.00 H new ATOM 0 HG3 MET A 6 2.209 5.084 9.638 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.892 5.497 11.668 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.858 5.660 9.896 1.00 0.00 H new ATOM 0 HE3 MET A 6 -1.297 4.155 10.662 1.00 0.00 H new ATOM 114 N TRP A 7 -0.167 2.370 6.747 1.00 0.00 N ATOM 115 CA TRP A 7 -0.725 1.062 6.894 1.00 0.00 C ATOM 116 C TRP A 7 0.022 0.091 6.013 1.00 0.00 C ATOM 117 O TRP A 7 0.900 0.474 5.227 1.00 0.00 O ATOM 118 CB TRP A 7 -2.235 1.036 6.577 1.00 0.00 C ATOM 119 CG TRP A 7 -3.113 1.767 7.566 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.722 2.477 8.671 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.544 1.851 7.534 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.825 2.996 9.313 1.00 0.00 N ATOM 123 CE2 TRP A 7 -4.950 2.627 8.631 1.00 0.00 C ATOM 124 CE3 TRP A 7 -5.518 1.347 6.679 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -6.285 2.911 8.887 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.842 1.627 6.934 1.00 0.00 C ATOM 127 CH2 TRP A 7 -7.215 2.405 8.029 1.00 0.00 C ATOM 0 H TRP A 7 -0.621 2.936 6.030 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.616 0.764 7.937 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.390 1.469 5.589 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.561 -0.003 6.525 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.699 2.610 8.992 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.805 3.564 10.160 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.240 0.744 5.827 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.576 3.512 9.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.604 1.238 6.275 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.261 2.611 8.201 1.00 0.00 H new ATOM 138 N THR A 8 -0.313 -1.134 6.136 1.00 0.00 N ATOM 139 CA THR A 8 0.344 -2.176 5.435 1.00 0.00 C ATOM 140 C THR A 8 -0.722 -2.956 4.692 1.00 0.00 C ATOM 141 O THR A 8 -1.921 -2.741 4.961 1.00 0.00 O ATOM 142 CB THR A 8 1.093 -3.077 6.455 1.00 0.00 C ATOM 143 OG1 THR A 8 0.148 -3.637 7.390 1.00 0.00 O ATOM 144 CG2 THR A 8 2.106 -2.250 7.254 1.00 0.00 C ATOM 0 H THR A 8 -1.070 -1.453 6.741 1.00 0.00 H new ATOM 0 HA THR A 8 1.078 -1.791 4.727 1.00 0.00 H new ATOM 0 HB THR A 8 1.606 -3.865 5.903 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.621 -4.207 8.032 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.623 -2.895 7.964 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.832 -1.806 6.572 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.585 -1.460 7.794 1.00 0.00 H new ATOM 152 N CYS A 9 -0.371 -3.826 3.769 1.00 0.00 N ATOM 153 CA CYS A 9 -1.435 -4.542 3.125 1.00 0.00 C ATOM 154 C CYS A 9 -1.287 -6.030 3.340 1.00 0.00 C ATOM 155 O CYS A 9 -0.299 -6.484 3.935 1.00 0.00 O ATOM 156 CB CYS A 9 -1.526 -4.202 1.645 1.00 0.00 C ATOM 157 SG CYS A 9 -0.168 -4.829 0.648 1.00 0.00 S ATOM 0 H CYS A 9 0.579 -4.042 3.466 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.372 -4.226 3.584 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.462 -4.599 1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.569 -3.118 1.537 1.00 0.00 H new ATOM 162 N ASP A 10 -2.259 -6.771 2.870 1.00 0.00 N ATOM 163 CA ASP A 10 -2.316 -8.214 2.989 1.00 0.00 C ATOM 164 C ASP A 10 -2.766 -8.733 1.654 1.00 0.00 C ATOM 165 O ASP A 10 -2.761 -8.005 0.665 1.00 0.00 O ATOM 166 CB ASP A 10 -3.376 -8.673 4.038 1.00 0.00 C ATOM 167 CG ASP A 10 -3.127 -8.235 5.457 1.00 0.00 C ATOM 168 OD1 ASP A 10 -2.237 -8.798 6.128 1.00 0.00 O ATOM 169 OD2 ASP A 10 -3.863 -7.349 5.947 1.00 0.00 O ATOM 0 H ASP A 10 -3.061 -6.377 2.377 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.339 -8.584 3.300 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.352 -8.299 3.728 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.431 -9.761 4.018 1.00 0.00 H new ATOM 174 N SER A 11 -3.155 -9.958 1.619 1.00 0.00 N ATOM 175 CA SER A 11 -3.742 -10.538 0.455 1.00 0.00 C ATOM 176 C SER A 11 -5.188 -10.031 0.299 1.00 0.00 C ATOM 177 O SER A 11 -5.672 -9.784 -0.813 1.00 0.00 O ATOM 178 CB SER A 11 -3.671 -12.040 0.623 1.00 0.00 C ATOM 179 OG SER A 11 -3.852 -12.366 2.007 1.00 0.00 O ATOM 0 H SER A 11 -3.075 -10.599 2.409 1.00 0.00 H new ATOM 0 HA SER A 11 -3.213 -10.255 -0.455 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.440 -12.523 0.019 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.709 -12.413 0.272 1.00 0.00 H new ATOM 0 HG SER A 11 -3.809 -13.338 2.122 1.00 0.00 H new ATOM 185 N GLU A 12 -5.846 -9.839 1.427 1.00 0.00 N ATOM 186 CA GLU A 12 -7.209 -9.355 1.459 1.00 0.00 C ATOM 187 C GLU A 12 -7.262 -7.820 1.393 1.00 0.00 C ATOM 188 O GLU A 12 -8.109 -7.253 0.726 1.00 0.00 O ATOM 189 CB GLU A 12 -7.928 -9.864 2.709 1.00 0.00 C ATOM 190 CG GLU A 12 -7.220 -9.516 4.006 1.00 0.00 C ATOM 191 CD GLU A 12 -8.027 -9.849 5.211 1.00 0.00 C ATOM 192 OE1 GLU A 12 -7.772 -10.885 5.841 1.00 0.00 O ATOM 193 OE2 GLU A 12 -8.928 -9.061 5.565 1.00 0.00 O ATOM 0 H GLU A 12 -5.447 -10.016 2.349 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.721 -9.743 0.578 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.935 -9.448 2.733 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.032 -10.947 2.642 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -6.271 -10.050 4.051 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.987 -8.451 4.013 1.00 0.00 H new ATOM 200 N ARG A 13 -6.367 -7.159 2.094 1.00 0.00 N ATOM 201 CA ARG A 13 -6.339 -5.709 2.098 1.00 0.00 C ATOM 202 C ARG A 13 -5.287 -5.233 1.137 1.00 0.00 C ATOM 203 O ARG A 13 -4.132 -5.517 1.335 1.00 0.00 O ATOM 204 CB ARG A 13 -6.028 -5.152 3.492 1.00 0.00 C ATOM 205 CG ARG A 13 -7.044 -5.500 4.563 1.00 0.00 C ATOM 206 CD ARG A 13 -6.709 -4.819 5.878 1.00 0.00 C ATOM 207 NE ARG A 13 -5.396 -5.222 6.408 1.00 0.00 N ATOM 208 CZ ARG A 13 -4.762 -4.640 7.430 1.00 0.00 C ATOM 209 NH1 ARG A 13 -5.303 -3.609 8.060 1.00 0.00 N ATOM 210 NH2 ARG A 13 -3.589 -5.098 7.812 1.00 0.00 N ATOM 0 H ARG A 13 -5.649 -7.600 2.669 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.325 -5.352 1.800 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.052 -5.522 3.805 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.951 -4.067 3.424 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.039 -5.197 4.237 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -7.070 -6.580 4.706 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.723 -3.738 5.737 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.480 -5.055 6.611 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.932 -6.011 5.958 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.212 -3.252 7.766 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.811 -3.172 8.839 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.170 -5.892 7.329 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.099 -4.659 8.591 1.00 0.00 H new ATOM 224 N LYS A 14 -5.675 -4.551 0.103 1.00 0.00 N ATOM 225 CA LYS A 14 -4.718 -4.043 -0.860 1.00 0.00 C ATOM 226 C LYS A 14 -4.540 -2.540 -0.695 1.00 0.00 C ATOM 227 O LYS A 14 -5.455 -1.840 -0.240 1.00 0.00 O ATOM 228 CB LYS A 14 -5.135 -4.385 -2.296 1.00 0.00 C ATOM 229 CG LYS A 14 -5.216 -5.884 -2.576 1.00 0.00 C ATOM 230 CD LYS A 14 -5.549 -6.181 -4.038 1.00 0.00 C ATOM 231 CE LYS A 14 -6.936 -5.698 -4.441 1.00 0.00 C ATOM 232 NZ LYS A 14 -8.007 -6.390 -3.703 1.00 0.00 N ATOM 0 H LYS A 14 -6.648 -4.327 -0.105 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.761 -4.529 -0.668 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.107 -3.934 -2.499 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.424 -3.934 -2.988 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.265 -6.352 -2.319 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.975 -6.331 -1.934 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.805 -5.707 -4.678 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.480 -7.255 -4.210 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.010 -4.625 -4.263 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.076 -5.854 -5.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.929 -6.141 -4.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.865 -7.418 -3.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.984 -6.099 -2.705 1.00 0.00 H new ATOM 246 N CYS A 15 -3.380 -2.044 -1.056 1.00 0.00 N ATOM 247 CA CYS A 15 -3.095 -0.620 -0.973 1.00 0.00 C ATOM 248 C CYS A 15 -3.808 0.096 -2.107 1.00 0.00 C ATOM 249 O CYS A 15 -4.106 -0.526 -3.137 1.00 0.00 O ATOM 250 CB CYS A 15 -1.587 -0.373 -1.037 1.00 0.00 C ATOM 251 SG CYS A 15 -0.627 -1.321 0.194 1.00 0.00 S ATOM 0 H CYS A 15 -2.608 -2.607 -1.414 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.456 -0.230 -0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.230 -0.626 -2.035 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.397 0.690 -0.891 1.00 0.00 H new ATOM 256 N CYS A 16 -4.119 1.360 -1.919 1.00 0.00 N ATOM 257 CA CYS A 16 -4.843 2.135 -2.924 1.00 0.00 C ATOM 258 C CYS A 16 -4.022 2.287 -4.215 1.00 0.00 C ATOM 259 O CYS A 16 -2.795 2.050 -4.227 1.00 0.00 O ATOM 260 CB CYS A 16 -5.181 3.521 -2.379 1.00 0.00 C ATOM 261 SG CYS A 16 -6.043 3.535 -0.767 1.00 0.00 S ATOM 0 H CYS A 16 -3.883 1.883 -1.076 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.761 1.595 -3.157 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.257 4.092 -2.284 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.802 4.040 -3.109 1.00 0.00 H new ATOM 0 HG CYS A 16 -5.207 3.213 0.175 1.00 0.00 H new ATOM 266 N LYS A 17 -4.691 2.643 -5.301 1.00 0.00 N ATOM 267 CA LYS A 17 -4.025 2.887 -6.565 1.00 0.00 C ATOM 268 C LYS A 17 -3.092 4.080 -6.422 1.00 0.00 C ATOM 269 O LYS A 17 -3.503 5.159 -5.975 1.00 0.00 O ATOM 270 CB LYS A 17 -5.037 3.112 -7.690 1.00 0.00 C ATOM 271 CG LYS A 17 -5.924 1.909 -7.973 1.00 0.00 C ATOM 272 CD LYS A 17 -6.926 2.174 -9.100 1.00 0.00 C ATOM 273 CE LYS A 17 -6.252 2.435 -10.447 1.00 0.00 C ATOM 274 NZ LYS A 17 -5.469 1.277 -10.919 1.00 0.00 N ATOM 0 H LYS A 17 -5.703 2.769 -5.329 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.439 2.007 -6.831 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.668 3.963 -7.433 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.500 3.377 -8.601 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.300 1.056 -8.239 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.465 1.638 -7.066 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.594 1.318 -9.194 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.543 3.033 -8.836 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.012 2.683 -11.188 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.597 3.302 -10.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.159 1.443 -11.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.636 1.149 -10.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.059 0.421 -10.883 1.00 0.00 H new ATOM 288 N GLY A 18 -1.852 3.879 -6.780 1.00 0.00 N ATOM 289 CA GLY A 18 -0.835 4.888 -6.575 1.00 0.00 C ATOM 290 C GLY A 18 0.153 4.416 -5.533 1.00 0.00 C ATOM 291 O GLY A 18 1.176 5.059 -5.262 1.00 0.00 O ATOM 0 H GLY A 18 -1.516 3.022 -7.218 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.318 5.092 -7.513 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.296 5.822 -6.255 1.00 0.00 H new ATOM 295 N MET A 19 -0.174 3.301 -4.932 1.00 0.00 N ATOM 296 CA MET A 19 0.663 2.643 -3.963 1.00 0.00 C ATOM 297 C MET A 19 0.858 1.219 -4.400 1.00 0.00 C ATOM 298 O MET A 19 0.064 0.697 -5.198 1.00 0.00 O ATOM 299 CB MET A 19 0.008 2.638 -2.577 1.00 0.00 C ATOM 300 CG MET A 19 -0.155 3.993 -1.938 1.00 0.00 C ATOM 301 SD MET A 19 -1.067 3.900 -0.387 1.00 0.00 S ATOM 302 CE MET A 19 -1.177 5.634 0.035 1.00 0.00 C ATOM 0 H MET A 19 -1.052 2.813 -5.108 1.00 0.00 H new ATOM 0 HA MET A 19 1.611 3.176 -3.898 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.974 2.172 -2.659 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.604 2.011 -1.914 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.827 4.429 -1.756 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.676 4.658 -2.626 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.572 5.738 1.046 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.186 6.084 -0.016 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.841 6.138 -0.667 1.00 0.00 H new ATOM 312 N VAL A 20 1.886 0.605 -3.920 1.00 0.00 N ATOM 313 CA VAL A 20 2.123 -0.779 -4.192 1.00 0.00 C ATOM 314 C VAL A 20 1.826 -1.571 -2.933 1.00 0.00 C ATOM 315 O VAL A 20 2.163 -1.132 -1.812 1.00 0.00 O ATOM 316 CB VAL A 20 3.580 -1.059 -4.715 1.00 0.00 C ATOM 317 CG1 VAL A 20 4.645 -0.671 -3.703 1.00 0.00 C ATOM 318 CG2 VAL A 20 3.746 -2.515 -5.139 1.00 0.00 C ATOM 0 H VAL A 20 2.589 1.046 -3.327 1.00 0.00 H new ATOM 0 HA VAL A 20 1.461 -1.093 -4.999 1.00 0.00 H new ATOM 0 HB VAL A 20 3.722 -0.426 -5.591 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.632 -0.885 -4.113 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.566 0.393 -3.482 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.502 -1.243 -2.786 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.763 -2.676 -5.495 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.552 -3.166 -4.287 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.041 -2.744 -5.938 1.00 0.00 H new ATOM 328 N CYS A 21 1.136 -2.669 -3.100 1.00 0.00 N ATOM 329 CA CYS A 21 0.803 -3.529 -2.006 1.00 0.00 C ATOM 330 C CYS A 21 2.044 -4.315 -1.642 1.00 0.00 C ATOM 331 O CYS A 21 2.557 -5.110 -2.446 1.00 0.00 O ATOM 332 CB CYS A 21 -0.363 -4.457 -2.389 1.00 0.00 C ATOM 333 SG CYS A 21 -1.045 -5.504 -1.046 1.00 0.00 S ATOM 0 H CYS A 21 0.790 -2.989 -4.005 1.00 0.00 H new ATOM 0 HA CYS A 21 0.474 -2.948 -1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.171 -3.844 -2.788 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.030 -5.110 -3.196 1.00 0.00 H new ATOM 338 N ARG A 22 2.546 -4.052 -0.464 1.00 0.00 N ATOM 339 CA ARG A 22 3.734 -4.659 0.016 1.00 0.00 C ATOM 340 C ARG A 22 3.547 -4.882 1.540 1.00 0.00 C ATOM 341 O ARG A 22 2.412 -4.696 2.093 1.00 0.00 O ATOM 342 CB ARG A 22 4.917 -3.681 -0.250 1.00 0.00 C ATOM 343 CG ARG A 22 6.322 -4.296 -0.348 1.00 0.00 C ATOM 344 CD ARG A 22 6.600 -4.895 -1.731 1.00 0.00 C ATOM 345 NE ARG A 22 5.684 -5.982 -2.102 1.00 0.00 N ATOM 346 CZ ARG A 22 5.548 -6.482 -3.337 1.00 0.00 C ATOM 347 NH1 ARG A 22 6.283 -6.009 -4.340 1.00 0.00 N ATOM 348 NH2 ARG A 22 4.675 -7.457 -3.565 1.00 0.00 N ATOM 0 H ARG A 22 2.123 -3.395 0.192 1.00 0.00 H new ATOM 0 HA ARG A 22 3.941 -5.609 -0.477 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.714 -3.149 -1.180 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.928 -2.937 0.547 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.067 -3.531 -0.130 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.430 -5.072 0.410 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.533 -4.105 -2.479 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.623 -5.271 -1.755 1.00 0.00 H new ATOM 0 HE ARG A 22 5.108 -6.386 -1.363 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.955 -5.261 -4.171 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.174 -6.395 -5.278 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.109 -7.824 -2.800 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.571 -7.839 -4.505 1.00 0.00 H new ATOM 362 N LEU A 23 4.640 -5.244 2.222 1.00 0.00 N ATOM 363 CA LEU A 23 4.676 -5.413 3.680 1.00 0.00 C ATOM 364 C LEU A 23 4.205 -4.142 4.383 1.00 0.00 C ATOM 365 O LEU A 23 3.859 -4.165 5.552 1.00 0.00 O ATOM 366 CB LEU A 23 6.087 -5.768 4.134 1.00 0.00 C ATOM 367 CG LEU A 23 6.691 -7.034 3.525 1.00 0.00 C ATOM 368 CD1 LEU A 23 8.095 -7.243 4.045 1.00 0.00 C ATOM 369 CD2 LEU A 23 5.824 -8.255 3.817 1.00 0.00 C ATOM 0 H LEU A 23 5.536 -5.430 1.771 1.00 0.00 H new ATOM 0 HA LEU A 23 4.001 -6.226 3.947 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.743 -4.929 3.902 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.081 -5.878 5.218 1.00 0.00 H new ATOM 0 HG LEU A 23 6.731 -6.906 2.443 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.515 -8.147 3.605 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.714 -6.387 3.776 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.070 -7.346 5.130 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.279 -9.139 3.371 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.742 -8.393 4.895 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.831 -8.106 3.393 1.00 0.00 H new ATOM 381 N TRP A 24 4.250 -3.043 3.664 1.00 0.00 N ATOM 382 CA TRP A 24 3.670 -1.813 4.069 1.00 0.00 C ATOM 383 C TRP A 24 3.163 -1.165 2.782 1.00 0.00 C ATOM 384 O TRP A 24 3.576 -1.595 1.695 1.00 0.00 O ATOM 385 CB TRP A 24 4.680 -0.902 4.805 1.00 0.00 C ATOM 386 CG TRP A 24 5.678 -0.231 3.923 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.542 0.993 3.377 1.00 0.00 C ATOM 388 CD2 TRP A 24 6.948 -0.730 3.494 1.00 0.00 C ATOM 389 NE1 TRP A 24 6.640 1.301 2.605 1.00 0.00 N ATOM 390 CE2 TRP A 24 7.522 0.256 2.667 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.651 -1.911 3.723 1.00 0.00 C ATOM 392 CZ2 TRP A 24 8.765 0.091 2.074 1.00 0.00 C ATOM 393 CZ3 TRP A 24 8.886 -2.072 3.132 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.430 -1.075 2.316 1.00 0.00 C ATOM 0 H TRP A 24 4.709 -2.995 2.755 1.00 0.00 H new ATOM 0 HA TRP A 24 2.866 -1.974 4.787 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.127 -0.138 5.351 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.214 -1.499 5.545 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.691 1.642 3.524 1.00 0.00 H new ATOM 0 HE1 TRP A 24 6.774 2.163 2.076 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.236 -2.685 4.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.191 0.858 1.444 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.442 -2.982 3.302 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.400 -1.232 1.867 1.00 0.00 H new ATOM 405 N CYS A 25 2.286 -0.204 2.860 1.00 0.00 N ATOM 406 CA CYS A 25 1.832 0.448 1.652 1.00 0.00 C ATOM 407 C CYS A 25 2.815 1.500 1.215 1.00 0.00 C ATOM 408 O CYS A 25 3.010 2.526 1.880 1.00 0.00 O ATOM 409 CB CYS A 25 0.432 1.006 1.798 1.00 0.00 C ATOM 410 SG CYS A 25 -0.832 -0.289 1.931 1.00 0.00 S ATOM 0 H CYS A 25 1.875 0.144 3.726 1.00 0.00 H new ATOM 0 HA CYS A 25 1.780 -0.307 0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.389 1.641 2.683 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.207 1.640 0.940 1.00 0.00 H new ATOM 415 N LYS A 26 3.430 1.248 0.105 1.00 0.00 N ATOM 416 CA LYS A 26 4.471 2.088 -0.392 1.00 0.00 C ATOM 417 C LYS A 26 3.963 2.864 -1.571 1.00 0.00 C ATOM 418 O LYS A 26 3.316 2.308 -2.436 1.00 0.00 O ATOM 419 CB LYS A 26 5.679 1.230 -0.776 1.00 0.00 C ATOM 420 CG LYS A 26 6.811 1.988 -1.432 1.00 0.00 C ATOM 421 CD LYS A 26 7.976 1.076 -1.733 1.00 0.00 C ATOM 422 CE LYS A 26 9.081 1.815 -2.453 1.00 0.00 C ATOM 423 NZ LYS A 26 10.228 0.938 -2.744 1.00 0.00 N ATOM 0 H LYS A 26 3.222 0.445 -0.488 1.00 0.00 H new ATOM 0 HA LYS A 26 4.783 2.794 0.378 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.059 0.741 0.121 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.347 0.442 -1.453 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.458 2.448 -2.355 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.138 2.796 -0.778 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.362 0.657 -0.804 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.637 0.239 -2.344 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.694 2.229 -3.384 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.412 2.656 -1.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.964 1.482 -3.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.613 0.563 -1.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.918 0.149 -3.346 1.00 0.00 H new ATOM 437 N LYS A 27 4.232 4.137 -1.593 1.00 0.00 N ATOM 438 CA LYS A 27 3.791 4.976 -2.682 1.00 0.00 C ATOM 439 C LYS A 27 4.630 4.732 -3.917 1.00 0.00 C ATOM 440 O LYS A 27 5.813 4.374 -3.823 1.00 0.00 O ATOM 441 CB LYS A 27 3.840 6.452 -2.293 1.00 0.00 C ATOM 442 CG LYS A 27 5.205 6.953 -1.857 1.00 0.00 C ATOM 443 CD LYS A 27 5.165 8.436 -1.545 1.00 0.00 C ATOM 444 CE LYS A 27 6.519 8.934 -1.101 1.00 0.00 C ATOM 445 NZ LYS A 27 6.510 10.379 -0.804 1.00 0.00 N ATOM 0 H LYS A 27 4.757 4.624 -0.867 1.00 0.00 H new ATOM 0 HA LYS A 27 2.756 4.716 -2.905 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.505 7.048 -3.142 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.131 6.623 -1.483 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.535 6.401 -0.977 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.935 6.763 -2.644 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.842 8.988 -2.428 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.430 8.627 -0.763 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.834 8.384 -0.214 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.253 8.729 -1.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.460 10.677 -0.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.235 10.907 -1.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.829 10.573 -0.042 1.00 0.00 H new