USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 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= 0.944 K(o=0.94,f=-0.23) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 65:sc= 1.25 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 156:sc= 0 (180deg=-0.237) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0105) USER MOD ----------------------------------------------------------------- ATOM 34 N GLN A 3 -5.712 0.457 1.981 1.00 0.00 N ATOM 35 CA GLN A 3 -4.687 0.759 2.936 1.00 0.00 C ATOM 36 C GLN A 3 -3.846 1.902 2.437 1.00 0.00 C ATOM 37 O GLN A 3 -3.390 1.900 1.306 1.00 0.00 O ATOM 38 CB GLN A 3 -3.829 -0.470 3.184 1.00 0.00 C ATOM 39 CG GLN A 3 -4.621 -1.650 3.694 1.00 0.00 C ATOM 40 CD GLN A 3 -5.134 -1.418 5.098 1.00 0.00 C ATOM 41 OE1 GLN A 3 -6.229 -0.888 5.301 1.00 0.00 O ATOM 42 NE2 GLN A 3 -4.348 -1.790 6.069 1.00 0.00 N ATOM 0 HA GLN A 3 -5.148 1.052 3.879 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.328 -0.749 2.257 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.050 -0.223 3.906 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.462 -1.839 3.027 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.995 -2.542 3.679 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.450 -2.225 5.860 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.631 -1.646 7.038 1.00 0.00 H new ATOM 51 N LYS A 4 -3.688 2.887 3.263 1.00 0.00 N ATOM 52 CA LYS A 4 -2.935 4.058 2.910 1.00 0.00 C ATOM 53 C LYS A 4 -1.458 3.785 3.138 1.00 0.00 C ATOM 54 O LYS A 4 -1.110 2.802 3.788 1.00 0.00 O ATOM 55 CB LYS A 4 -3.428 5.240 3.747 1.00 0.00 C ATOM 56 CG LYS A 4 -4.931 5.452 3.618 1.00 0.00 C ATOM 57 CD LYS A 4 -5.456 6.576 4.493 1.00 0.00 C ATOM 58 CE LYS A 4 -6.971 6.629 4.411 1.00 0.00 C ATOM 59 NZ LYS A 4 -7.566 7.715 5.209 1.00 0.00 N ATOM 0 H LYS A 4 -4.077 2.906 4.206 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.075 4.306 1.858 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.176 5.072 4.794 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.907 6.145 3.435 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.172 5.668 2.577 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.445 4.527 3.879 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.144 6.421 5.526 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.032 7.527 4.172 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.266 6.751 3.369 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.379 5.676 4.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.601 7.693 5.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.313 7.589 6.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.205 8.631 4.873 1.00 0.00 H new ATOM 73 N TRP A 5 -0.596 4.674 2.649 1.00 0.00 N ATOM 74 CA TRP A 5 0.875 4.491 2.716 1.00 0.00 C ATOM 75 C TRP A 5 1.367 4.401 4.145 1.00 0.00 C ATOM 76 O TRP A 5 2.431 3.865 4.410 1.00 0.00 O ATOM 77 CB TRP A 5 1.618 5.631 2.010 1.00 0.00 C ATOM 78 CG TRP A 5 1.517 6.966 2.708 1.00 0.00 C ATOM 79 CD1 TRP A 5 0.452 7.793 2.714 1.00 0.00 C ATOM 80 CD2 TRP A 5 2.521 7.612 3.510 1.00 0.00 C ATOM 81 NE1 TRP A 5 0.726 8.920 3.430 1.00 0.00 N ATOM 82 CE2 TRP A 5 1.984 8.834 3.938 1.00 0.00 C ATOM 83 CE3 TRP A 5 3.814 7.278 3.900 1.00 0.00 C ATOM 84 CZ2 TRP A 5 2.691 9.722 4.735 1.00 0.00 C ATOM 85 CZ3 TRP A 5 4.517 8.158 4.695 1.00 0.00 C ATOM 86 CH2 TRP A 5 3.953 9.367 5.104 1.00 0.00 C ATOM 0 H TRP A 5 -0.883 5.541 2.195 1.00 0.00 H new ATOM 0 HA TRP A 5 1.086 3.551 2.206 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.670 5.361 1.918 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.226 5.733 0.998 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.487 7.591 2.220 1.00 0.00 H new ATOM 0 HE1 TRP A 5 0.088 9.704 3.564 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.259 6.346 3.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.257 10.659 5.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 5.520 7.908 5.006 1.00 0.00 H new ATOM 0 HH2 TRP A 5 4.529 10.035 5.726 1.00 0.00 H new ATOM 97 N MET A 6 0.597 4.950 5.051 1.00 0.00 N ATOM 98 CA MET A 6 0.949 4.948 6.439 1.00 0.00 C ATOM 99 C MET A 6 0.827 3.529 7.013 1.00 0.00 C ATOM 100 O MET A 6 1.528 3.138 7.949 1.00 0.00 O ATOM 101 CB MET A 6 0.026 5.887 7.199 1.00 0.00 C ATOM 102 CG MET A 6 0.301 5.987 8.682 1.00 0.00 C ATOM 103 SD MET A 6 1.922 6.706 9.046 1.00 0.00 S ATOM 104 CE MET A 6 1.860 6.763 10.836 1.00 0.00 C ATOM 0 H MET A 6 -0.290 5.409 4.842 1.00 0.00 H new ATOM 0 HA MET A 6 1.980 5.285 6.545 1.00 0.00 H new ATOM 0 HB2 MET A 6 0.104 6.882 6.762 1.00 0.00 H new ATOM 0 HB3 MET A 6 -1.003 5.556 7.056 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.474 6.593 9.151 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.241 4.993 9.126 1.00 0.00 H new ATOM 0 HE1 MET A 6 2.790 7.184 11.219 1.00 0.00 H new ATOM 0 HE2 MET A 6 1.023 7.386 11.151 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.730 5.754 11.228 1.00 0.00 H new ATOM 114 N TRP A 7 -0.058 2.772 6.424 1.00 0.00 N ATOM 115 CA TRP A 7 -0.388 1.442 6.875 1.00 0.00 C ATOM 116 C TRP A 7 0.335 0.377 6.038 1.00 0.00 C ATOM 117 O TRP A 7 1.271 0.678 5.277 1.00 0.00 O ATOM 118 CB TRP A 7 -1.916 1.244 6.818 1.00 0.00 C ATOM 119 CG TRP A 7 -2.691 2.264 7.616 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.272 2.929 8.733 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.024 2.714 7.363 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.253 3.786 9.168 1.00 0.00 N ATOM 123 CE2 TRP A 7 -4.338 3.669 8.347 1.00 0.00 C ATOM 124 CE3 TRP A 7 -4.976 2.411 6.398 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -5.565 4.320 8.387 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.196 3.053 6.436 1.00 0.00 C ATOM 127 CH2 TRP A 7 -6.480 3.999 7.423 1.00 0.00 C ATOM 0 H TRP A 7 -0.582 3.066 5.600 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.052 1.327 7.906 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.240 1.287 5.778 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.158 0.247 7.187 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.309 2.800 9.205 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.183 4.408 9.973 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.764 1.683 5.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.787 5.051 9.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.943 2.821 5.691 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.443 4.488 7.425 1.00 0.00 H new ATOM 138 N THR A 8 -0.071 -0.855 6.200 1.00 0.00 N ATOM 139 CA THR A 8 0.518 -1.976 5.497 1.00 0.00 C ATOM 140 C THR A 8 -0.614 -2.702 4.771 1.00 0.00 C ATOM 141 O THR A 8 -1.782 -2.442 5.086 1.00 0.00 O ATOM 142 CB THR A 8 1.195 -2.939 6.513 1.00 0.00 C ATOM 143 OG1 THR A 8 0.220 -3.407 7.449 1.00 0.00 O ATOM 144 CG2 THR A 8 2.296 -2.230 7.295 1.00 0.00 C ATOM 0 H THR A 8 -0.829 -1.117 6.830 1.00 0.00 H new ATOM 0 HA THR A 8 1.275 -1.635 4.791 1.00 0.00 H new ATOM 0 HB THR A 8 1.627 -3.767 5.951 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.646 -4.015 8.088 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.751 -2.928 7.997 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.055 -1.864 6.604 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.870 -1.390 7.843 1.00 0.00 H new ATOM 152 N CYS A 9 -0.337 -3.599 3.833 1.00 0.00 N ATOM 153 CA CYS A 9 -1.456 -4.261 3.188 1.00 0.00 C ATOM 154 C CYS A 9 -1.221 -5.739 3.059 1.00 0.00 C ATOM 155 O CYS A 9 -0.154 -6.235 3.429 1.00 0.00 O ATOM 156 CB CYS A 9 -1.765 -3.628 1.853 1.00 0.00 C ATOM 157 SG CYS A 9 -0.381 -3.647 0.704 1.00 0.00 S ATOM 0 H CYS A 9 0.594 -3.871 3.518 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.331 -4.130 3.825 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.608 -4.150 1.400 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.078 -2.596 2.014 1.00 0.00 H new ATOM 162 N ASP A 10 -2.200 -6.448 2.540 1.00 0.00 N ATOM 163 CA ASP A 10 -2.140 -7.891 2.431 1.00 0.00 C ATOM 164 C ASP A 10 -2.791 -8.292 1.136 1.00 0.00 C ATOM 165 O ASP A 10 -3.113 -7.436 0.314 1.00 0.00 O ATOM 166 CB ASP A 10 -2.908 -8.573 3.595 1.00 0.00 C ATOM 167 CG ASP A 10 -2.373 -8.256 4.974 1.00 0.00 C ATOM 168 OD1 ASP A 10 -1.333 -8.823 5.380 1.00 0.00 O ATOM 169 OD2 ASP A 10 -3.002 -7.470 5.695 1.00 0.00 O ATOM 0 H ASP A 10 -3.063 -6.040 2.181 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.097 -8.204 2.470 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.955 -8.272 3.548 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.880 -9.653 3.448 1.00 0.00 H new ATOM 174 N SER A 11 -3.001 -9.573 0.945 1.00 0.00 N ATOM 175 CA SER A 11 -3.731 -10.043 -0.212 1.00 0.00 C ATOM 176 C SER A 11 -5.223 -9.815 0.023 1.00 0.00 C ATOM 177 O SER A 11 -6.021 -9.673 -0.906 1.00 0.00 O ATOM 178 CB SER A 11 -3.431 -11.529 -0.433 1.00 0.00 C ATOM 179 OG SER A 11 -3.676 -12.278 0.762 1.00 0.00 O ATOM 0 H SER A 11 -2.678 -10.308 1.574 1.00 0.00 H new ATOM 0 HA SER A 11 -3.426 -9.496 -1.104 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.051 -11.914 -1.243 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.393 -11.654 -0.740 1.00 0.00 H new ATOM 0 HG SER A 11 -4.631 -12.242 0.981 1.00 0.00 H new ATOM 185 N GLU A 12 -5.575 -9.760 1.291 1.00 0.00 N ATOM 186 CA GLU A 12 -6.942 -9.599 1.703 1.00 0.00 C ATOM 187 C GLU A 12 -7.257 -8.114 1.824 1.00 0.00 C ATOM 188 O GLU A 12 -8.278 -7.634 1.338 1.00 0.00 O ATOM 189 CB GLU A 12 -7.151 -10.288 3.048 1.00 0.00 C ATOM 190 CG GLU A 12 -6.547 -11.693 3.131 1.00 0.00 C ATOM 191 CD GLU A 12 -7.021 -12.613 2.040 1.00 0.00 C ATOM 192 OE1 GLU A 12 -8.129 -13.165 2.156 1.00 0.00 O ATOM 193 OE2 GLU A 12 -6.294 -12.811 1.042 1.00 0.00 O ATOM 0 H GLU A 12 -4.913 -9.827 2.064 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.607 -10.049 0.965 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.715 -9.670 3.833 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.220 -10.351 3.249 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -5.461 -11.617 3.085 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.795 -12.130 4.098 1.00 0.00 H new ATOM 200 N ARG A 13 -6.374 -7.393 2.477 1.00 0.00 N ATOM 201 CA ARG A 13 -6.520 -5.983 2.638 1.00 0.00 C ATOM 202 C ARG A 13 -5.849 -5.270 1.482 1.00 0.00 C ATOM 203 O ARG A 13 -4.618 -5.295 1.374 1.00 0.00 O ATOM 204 CB ARG A 13 -5.871 -5.553 3.937 1.00 0.00 C ATOM 205 CG ARG A 13 -6.340 -6.337 5.148 1.00 0.00 C ATOM 206 CD ARG A 13 -6.144 -5.526 6.390 1.00 0.00 C ATOM 207 NE ARG A 13 -6.950 -4.329 6.278 1.00 0.00 N ATOM 208 CZ ARG A 13 -7.301 -3.516 7.264 1.00 0.00 C ATOM 209 NH1 ARG A 13 -6.838 -3.695 8.501 1.00 0.00 N ATOM 210 NH2 ARG A 13 -8.109 -2.512 7.002 1.00 0.00 N ATOM 0 H ARG A 13 -5.535 -7.779 2.909 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.580 -5.729 2.658 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.790 -5.659 3.844 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.075 -4.495 4.100 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.392 -6.599 5.037 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.785 -7.272 5.223 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.436 -6.100 7.269 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.092 -5.267 6.513 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.282 -4.086 5.345 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.203 -4.468 8.701 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.119 -3.059 9.248 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.454 -2.370 6.053 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.390 -1.876 7.748 1.00 0.00 H new ATOM 224 N LYS A 14 -6.630 -4.641 0.633 1.00 0.00 N ATOM 225 CA LYS A 14 -6.078 -3.963 -0.525 1.00 0.00 C ATOM 226 C LYS A 14 -5.519 -2.607 -0.141 1.00 0.00 C ATOM 227 O LYS A 14 -6.086 -1.900 0.680 1.00 0.00 O ATOM 228 CB LYS A 14 -7.108 -3.806 -1.665 1.00 0.00 C ATOM 229 CG LYS A 14 -8.345 -2.975 -1.306 1.00 0.00 C ATOM 230 CD LYS A 14 -9.212 -2.674 -2.531 1.00 0.00 C ATOM 231 CE LYS A 14 -9.712 -3.941 -3.208 1.00 0.00 C ATOM 232 NZ LYS A 14 -10.583 -3.652 -4.367 1.00 0.00 N ATOM 0 H LYS A 14 -7.645 -4.583 0.719 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.270 -4.593 -0.898 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.614 -3.345 -2.520 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.433 -4.797 -1.981 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.939 -3.511 -0.565 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.031 -2.038 -0.846 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.064 -2.065 -2.230 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.636 -2.086 -3.245 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.859 -4.535 -3.536 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.261 -4.544 -2.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.899 -4.546 -4.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.411 -3.108 -4.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.053 -3.099 -5.071 1.00 0.00 H new ATOM 246 N CYS A 15 -4.414 -2.272 -0.712 1.00 0.00 N ATOM 247 CA CYS A 15 -3.779 -1.001 -0.499 1.00 0.00 C ATOM 248 C CYS A 15 -4.352 -0.007 -1.496 1.00 0.00 C ATOM 249 O CYS A 15 -4.968 -0.408 -2.494 1.00 0.00 O ATOM 250 CB CYS A 15 -2.272 -1.149 -0.696 1.00 0.00 C ATOM 251 SG CYS A 15 -1.261 0.275 -0.185 1.00 0.00 S ATOM 0 H CYS A 15 -3.909 -2.882 -1.355 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.961 -0.645 0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.937 -2.026 -0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.080 -1.346 -1.751 1.00 0.00 H new ATOM 256 N CYS A 16 -4.207 1.259 -1.212 1.00 0.00 N ATOM 257 CA CYS A 16 -4.667 2.284 -2.103 1.00 0.00 C ATOM 258 C CYS A 16 -3.808 2.305 -3.347 1.00 0.00 C ATOM 259 O CYS A 16 -2.580 2.144 -3.288 1.00 0.00 O ATOM 260 CB CYS A 16 -4.677 3.646 -1.413 1.00 0.00 C ATOM 261 SG CYS A 16 -5.772 3.751 0.057 1.00 0.00 S ATOM 0 H CYS A 16 -3.768 1.606 -0.359 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.694 2.062 -2.394 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.659 3.892 -1.110 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.986 4.402 -2.135 1.00 0.00 H new ATOM 0 HG CYS A 16 -5.703 4.946 0.565 1.00 0.00 H new ATOM 266 N LYS A 17 -4.444 2.467 -4.466 1.00 0.00 N ATOM 267 CA LYS A 17 -3.762 2.460 -5.711 1.00 0.00 C ATOM 268 C LYS A 17 -3.078 3.788 -5.918 1.00 0.00 C ATOM 269 O LYS A 17 -3.678 4.859 -5.731 1.00 0.00 O ATOM 270 CB LYS A 17 -4.710 2.073 -6.831 1.00 0.00 C ATOM 271 CG LYS A 17 -5.305 0.688 -6.593 1.00 0.00 C ATOM 272 CD LYS A 17 -6.263 0.248 -7.676 1.00 0.00 C ATOM 273 CE LYS A 17 -5.580 0.080 -9.021 1.00 0.00 C ATOM 274 NZ LYS A 17 -6.494 -0.509 -10.020 1.00 0.00 N ATOM 0 H LYS A 17 -5.452 2.608 -4.536 1.00 0.00 H new ATOM 0 HA LYS A 17 -2.979 1.702 -5.713 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.511 2.809 -6.904 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.178 2.085 -7.782 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.496 -0.038 -6.518 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.826 0.685 -5.635 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.726 -0.696 -7.386 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.064 0.981 -7.768 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.227 1.049 -9.375 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.703 -0.557 -8.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.997 -0.611 -10.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.811 -1.444 -9.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.319 0.112 -10.145 1.00 0.00 H new ATOM 288 N GLY A 18 -1.854 3.714 -6.336 1.00 0.00 N ATOM 289 CA GLY A 18 -0.980 4.846 -6.337 1.00 0.00 C ATOM 290 C GLY A 18 0.126 4.586 -5.343 1.00 0.00 C ATOM 291 O GLY A 18 1.147 5.275 -5.328 1.00 0.00 O ATOM 0 H GLY A 18 -1.428 2.857 -6.690 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.567 5.007 -7.333 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.527 5.750 -6.069 1.00 0.00 H new ATOM 295 N MET A 19 -0.102 3.594 -4.499 1.00 0.00 N ATOM 296 CA MET A 19 0.912 3.070 -3.614 1.00 0.00 C ATOM 297 C MET A 19 1.263 1.683 -4.090 1.00 0.00 C ATOM 298 O MET A 19 0.585 1.135 -4.974 1.00 0.00 O ATOM 299 CB MET A 19 0.448 2.958 -2.143 1.00 0.00 C ATOM 300 CG MET A 19 0.258 4.256 -1.385 1.00 0.00 C ATOM 301 SD MET A 19 -1.250 5.154 -1.833 1.00 0.00 S ATOM 302 CE MET A 19 -1.165 6.540 -0.697 1.00 0.00 C ATOM 0 H MET A 19 -1.006 3.129 -4.412 1.00 0.00 H new ATOM 0 HA MET A 19 1.755 3.760 -3.639 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.496 2.413 -2.125 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.176 2.353 -1.603 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.238 4.042 -0.316 1.00 0.00 H new ATOM 0 HG3 MET A 19 1.119 4.900 -1.565 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.737 7.376 -1.100 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.581 6.247 0.267 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.125 6.841 -0.567 1.00 0.00 H new ATOM 312 N VAL A 20 2.281 1.108 -3.518 1.00 0.00 N ATOM 313 CA VAL A 20 2.666 -0.246 -3.848 1.00 0.00 C ATOM 314 C VAL A 20 2.254 -1.122 -2.689 1.00 0.00 C ATOM 315 O VAL A 20 2.635 -0.856 -1.541 1.00 0.00 O ATOM 316 CB VAL A 20 4.204 -0.394 -4.042 1.00 0.00 C ATOM 317 CG1 VAL A 20 4.564 -1.782 -4.563 1.00 0.00 C ATOM 318 CG2 VAL A 20 4.763 0.685 -4.943 1.00 0.00 C ATOM 0 H VAL A 20 2.868 1.555 -2.814 1.00 0.00 H new ATOM 0 HA VAL A 20 2.184 -0.527 -4.784 1.00 0.00 H new ATOM 0 HB VAL A 20 4.665 -0.272 -3.062 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.644 -1.855 -4.688 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.230 -2.536 -3.850 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.075 -1.948 -5.523 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.839 0.546 -5.053 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.287 0.624 -5.922 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.566 1.663 -4.504 1.00 0.00 H new ATOM 328 N CYS A 21 1.460 -2.126 -2.966 1.00 0.00 N ATOM 329 CA CYS A 21 0.998 -3.008 -1.931 1.00 0.00 C ATOM 330 C CYS A 21 2.037 -4.080 -1.668 1.00 0.00 C ATOM 331 O CYS A 21 2.442 -4.816 -2.583 1.00 0.00 O ATOM 332 CB CYS A 21 -0.344 -3.644 -2.302 1.00 0.00 C ATOM 333 SG CYS A 21 -1.141 -4.546 -0.939 1.00 0.00 S ATOM 0 H CYS A 21 1.121 -2.351 -3.902 1.00 0.00 H new ATOM 0 HA CYS A 21 0.848 -2.423 -1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.020 -2.863 -2.651 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.191 -4.329 -3.136 1.00 0.00 H new ATOM 338 N ARG A 22 2.501 -4.123 -0.449 1.00 0.00 N ATOM 339 CA ARG A 22 3.466 -5.077 0.031 1.00 0.00 C ATOM 340 C ARG A 22 3.247 -5.285 1.509 1.00 0.00 C ATOM 341 O ARG A 22 2.143 -4.975 2.058 1.00 0.00 O ATOM 342 CB ARG A 22 4.906 -4.566 -0.195 1.00 0.00 C ATOM 343 CG ARG A 22 5.466 -4.701 -1.591 1.00 0.00 C ATOM 344 CD ARG A 22 5.584 -6.162 -2.071 1.00 0.00 C ATOM 345 NE ARG A 22 4.288 -6.850 -2.232 1.00 0.00 N ATOM 346 CZ ARG A 22 4.111 -8.183 -2.169 1.00 0.00 C ATOM 347 NH1 ARG A 22 5.139 -8.986 -1.928 1.00 0.00 N ATOM 348 NH2 ARG A 22 2.908 -8.702 -2.341 1.00 0.00 N ATOM 0 H ARG A 22 2.204 -3.464 0.270 1.00 0.00 H new ATOM 0 HA ARG A 22 3.339 -6.012 -0.515 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.940 -3.513 0.084 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.567 -5.099 0.489 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.829 -4.150 -2.284 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.451 -4.236 -1.625 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.113 -6.178 -3.024 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.193 -6.719 -1.359 1.00 0.00 H new ATOM 0 HE ARG A 22 3.465 -6.272 -2.404 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.070 -8.594 -1.789 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.998 -9.995 -1.882 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.111 -8.092 -2.522 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.777 -9.712 -2.293 1.00 0.00 H new ATOM 362 N LEU A 23 4.306 -5.759 2.168 1.00 0.00 N ATOM 363 CA LEU A 23 4.321 -5.962 3.624 1.00 0.00 C ATOM 364 C LEU A 23 4.000 -4.630 4.335 1.00 0.00 C ATOM 365 O LEU A 23 3.613 -4.601 5.499 1.00 0.00 O ATOM 366 CB LEU A 23 5.693 -6.510 4.064 1.00 0.00 C ATOM 367 CG LEU A 23 5.871 -6.849 5.551 1.00 0.00 C ATOM 368 CD1 LEU A 23 4.913 -7.952 5.984 1.00 0.00 C ATOM 369 CD2 LEU A 23 7.306 -7.246 5.835 1.00 0.00 C ATOM 0 H LEU A 23 5.181 -6.014 1.709 1.00 0.00 H new ATOM 0 HA LEU A 23 3.561 -6.692 3.900 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.898 -7.411 3.486 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.452 -5.777 3.792 1.00 0.00 H new ATOM 0 HG LEU A 23 5.635 -5.957 6.131 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.063 -8.170 7.041 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.886 -7.626 5.823 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.104 -8.851 5.398 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.415 -7.483 6.893 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.567 -8.120 5.238 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.970 -6.420 5.578 1.00 0.00 H new ATOM 381 N TRP A 24 4.172 -3.545 3.610 1.00 0.00 N ATOM 382 CA TRP A 24 3.776 -2.246 4.027 1.00 0.00 C ATOM 383 C TRP A 24 3.273 -1.539 2.769 1.00 0.00 C ATOM 384 O TRP A 24 3.559 -2.010 1.659 1.00 0.00 O ATOM 385 CB TRP A 24 4.951 -1.466 4.665 1.00 0.00 C ATOM 386 CG TRP A 24 5.941 -0.893 3.687 1.00 0.00 C ATOM 387 CD1 TRP A 24 6.012 0.404 3.301 1.00 0.00 C ATOM 388 CD2 TRP A 24 6.977 -1.583 2.971 1.00 0.00 C ATOM 389 NE1 TRP A 24 7.025 0.577 2.390 1.00 0.00 N ATOM 390 CE2 TRP A 24 7.632 -0.626 2.168 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.411 -2.906 2.929 1.00 0.00 C ATOM 392 CZ2 TRP A 24 8.695 -0.954 1.339 1.00 0.00 C ATOM 393 CZ3 TRP A 24 8.468 -3.230 2.103 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.099 -2.258 1.319 1.00 0.00 C ATOM 0 H TRP A 24 4.606 -3.559 2.687 1.00 0.00 H new ATOM 0 HA TRP A 24 3.004 -2.303 4.794 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.544 -0.652 5.265 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.481 -2.131 5.347 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.364 1.190 3.659 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.282 1.461 1.950 1.00 0.00 H new ATOM 0 HE3 TRP A 24 6.930 -3.663 3.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.184 -0.206 0.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 8.814 -4.252 2.061 1.00 0.00 H new ATOM 0 HH2 TRP A 24 9.924 -2.546 0.684 1.00 0.00 H new ATOM 405 N CYS A 25 2.516 -0.490 2.909 1.00 0.00 N ATOM 406 CA CYS A 25 2.117 0.273 1.752 1.00 0.00 C ATOM 407 C CYS A 25 3.165 1.297 1.448 1.00 0.00 C ATOM 408 O CYS A 25 3.450 2.174 2.267 1.00 0.00 O ATOM 409 CB CYS A 25 0.760 0.929 1.929 1.00 0.00 C ATOM 410 SG CYS A 25 -0.647 -0.188 1.703 1.00 0.00 S ATOM 0 H CYS A 25 2.163 -0.142 3.801 1.00 0.00 H new ATOM 0 HA CYS A 25 2.020 -0.416 0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.707 1.362 2.928 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.673 1.752 1.219 1.00 0.00 H new ATOM 415 N LYS A 26 3.749 1.185 0.297 1.00 0.00 N ATOM 416 CA LYS A 26 4.813 2.066 -0.083 1.00 0.00 C ATOM 417 C LYS A 26 4.249 3.245 -0.817 1.00 0.00 C ATOM 418 O LYS A 26 3.558 3.073 -1.828 1.00 0.00 O ATOM 419 CB LYS A 26 5.828 1.354 -0.981 1.00 0.00 C ATOM 420 CG LYS A 26 6.966 2.259 -1.430 1.00 0.00 C ATOM 421 CD LYS A 26 7.848 1.603 -2.465 1.00 0.00 C ATOM 422 CE LYS A 26 8.912 2.577 -2.940 1.00 0.00 C ATOM 423 NZ LYS A 26 9.779 1.997 -3.975 1.00 0.00 N ATOM 0 H LYS A 26 3.505 0.485 -0.404 1.00 0.00 H new ATOM 0 HA LYS A 26 5.322 2.394 0.823 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.241 0.499 -0.445 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.315 0.962 -1.859 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.554 3.181 -1.840 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.569 2.536 -0.565 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.319 0.716 -2.042 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.245 1.271 -3.310 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.431 3.473 -3.333 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.521 2.888 -2.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.489 2.699 -4.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.259 1.157 -3.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.203 1.724 -4.797 1.00 0.00 H new ATOM 437 N LYS A 27 4.506 4.427 -0.302 1.00 0.00 N ATOM 438 CA LYS A 27 4.109 5.642 -0.970 1.00 0.00 C ATOM 439 C LYS A 27 4.921 5.786 -2.244 1.00 0.00 C ATOM 440 O LYS A 27 6.084 5.340 -2.294 1.00 0.00 O ATOM 441 CB LYS A 27 4.324 6.872 -0.068 1.00 0.00 C ATOM 442 CG LYS A 27 5.779 7.130 0.315 1.00 0.00 C ATOM 443 CD LYS A 27 5.946 8.332 1.244 1.00 0.00 C ATOM 444 CE LYS A 27 5.457 9.647 0.636 1.00 0.00 C ATOM 445 NZ LYS A 27 6.183 10.018 -0.602 1.00 0.00 N ATOM 0 H LYS A 27 4.992 4.571 0.583 1.00 0.00 H new ATOM 0 HA LYS A 27 3.046 5.585 -1.204 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.934 7.753 -0.578 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.739 6.746 0.843 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.184 6.243 0.801 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.364 7.293 -0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.401 8.144 2.169 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.999 8.433 1.509 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.393 9.565 0.416 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.570 10.445 1.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.832 10.933 -0.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.200 10.092 -0.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.027 9.290 -1.328 1.00 0.00 H new