USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 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= 0.0167 K(o=0.017,f=-6!) USER MOD Single : A 4 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0306) USER MOD Single : A 6 MET CE :methyl -130:sc= 0 (180deg=-0.89) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0408 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 94:sc= 0.564 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -126:sc= -0.246 (180deg=-0.655) USER MOD Single : A 26 LYS NZ :NH3+ -166:sc= -0.0518 (180deg=-0.315) USER MOD Single : A 27 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0137) USER MOD ----------------------------------------------------------------- ATOM 34 N GLN A 3 -6.407 2.031 1.933 1.00 0.00 N ATOM 35 CA GLN A 3 -5.333 1.937 2.883 1.00 0.00 C ATOM 36 C GLN A 3 -4.658 3.276 3.018 1.00 0.00 C ATOM 37 O GLN A 3 -4.690 4.088 2.096 1.00 0.00 O ATOM 38 CB GLN A 3 -4.290 0.895 2.453 1.00 0.00 C ATOM 39 CG GLN A 3 -4.795 -0.534 2.395 1.00 0.00 C ATOM 40 CD GLN A 3 -5.322 -1.014 3.723 1.00 0.00 C ATOM 41 OE1 GLN A 3 -6.498 -0.875 4.014 1.00 0.00 O ATOM 42 NE2 GLN A 3 -4.469 -1.584 4.530 1.00 0.00 N ATOM 0 HA GLN A 3 -5.759 1.627 3.837 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.909 1.170 1.469 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.449 0.939 3.145 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.584 -0.607 1.647 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.986 -1.189 2.070 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.492 -1.683 4.253 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.779 -1.930 5.438 1.00 0.00 H new ATOM 51 N LYS A 4 -4.106 3.521 4.163 1.00 0.00 N ATOM 52 CA LYS A 4 -3.321 4.698 4.387 1.00 0.00 C ATOM 53 C LYS A 4 -1.880 4.339 4.151 1.00 0.00 C ATOM 54 O LYS A 4 -1.509 3.170 4.272 1.00 0.00 O ATOM 55 CB LYS A 4 -3.503 5.210 5.818 1.00 0.00 C ATOM 56 CG LYS A 4 -4.903 5.708 6.133 1.00 0.00 C ATOM 57 CD LYS A 4 -5.220 6.994 5.392 1.00 0.00 C ATOM 58 CE LYS A 4 -6.593 7.551 5.758 1.00 0.00 C ATOM 59 NZ LYS A 4 -7.703 6.632 5.418 1.00 0.00 N ATOM 0 H LYS A 4 -4.186 2.909 4.975 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.639 5.490 3.709 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.251 4.409 6.512 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.794 6.019 5.994 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.631 4.943 5.863 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.998 5.873 7.206 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.457 7.738 5.618 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.179 6.811 4.318 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.619 7.763 6.827 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.743 8.499 5.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.612 7.099 5.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.650 6.382 4.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.628 5.769 5.994 1.00 0.00 H new ATOM 73 N TRP A 5 -1.071 5.323 3.858 1.00 0.00 N ATOM 74 CA TRP A 5 0.375 5.123 3.591 1.00 0.00 C ATOM 75 C TRP A 5 1.080 4.536 4.814 1.00 0.00 C ATOM 76 O TRP A 5 2.143 3.927 4.710 1.00 0.00 O ATOM 77 CB TRP A 5 1.055 6.456 3.202 1.00 0.00 C ATOM 78 CG TRP A 5 1.188 7.451 4.340 1.00 0.00 C ATOM 79 CD1 TRP A 5 0.188 8.142 4.952 1.00 0.00 C ATOM 80 CD2 TRP A 5 2.402 7.858 4.991 1.00 0.00 C ATOM 81 NE1 TRP A 5 0.700 8.959 5.929 1.00 0.00 N ATOM 82 CE2 TRP A 5 2.054 8.802 5.975 1.00 0.00 C ATOM 83 CE3 TRP A 5 3.744 7.518 4.834 1.00 0.00 C ATOM 84 CZ2 TRP A 5 3.000 9.407 6.796 1.00 0.00 C ATOM 85 CZ3 TRP A 5 4.683 8.117 5.651 1.00 0.00 C ATOM 86 CH2 TRP A 5 4.307 9.051 6.620 1.00 0.00 C ATOM 0 H TRP A 5 -1.372 6.295 3.792 1.00 0.00 H new ATOM 0 HA TRP A 5 0.459 4.423 2.760 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.048 6.241 2.807 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.485 6.919 2.397 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.860 8.059 4.704 1.00 0.00 H new ATOM 0 HE1 TRP A 5 0.156 9.583 6.525 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.045 6.799 4.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.712 10.131 7.544 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 5.726 7.859 5.539 1.00 0.00 H new ATOM 0 HH2 TRP A 5 5.066 9.501 7.243 1.00 0.00 H new ATOM 97 N MET A 6 0.472 4.722 5.961 1.00 0.00 N ATOM 98 CA MET A 6 1.022 4.253 7.203 1.00 0.00 C ATOM 99 C MET A 6 0.648 2.787 7.458 1.00 0.00 C ATOM 100 O MET A 6 1.132 2.170 8.397 1.00 0.00 O ATOM 101 CB MET A 6 0.562 5.138 8.370 1.00 0.00 C ATOM 102 CG MET A 6 -0.940 5.161 8.584 1.00 0.00 C ATOM 103 SD MET A 6 -1.443 6.255 9.923 1.00 0.00 S ATOM 104 CE MET A 6 -3.227 6.054 9.844 1.00 0.00 C ATOM 0 H MET A 6 -0.421 5.205 6.056 1.00 0.00 H new ATOM 0 HA MET A 6 2.108 4.315 7.130 1.00 0.00 H new ATOM 0 HB2 MET A 6 1.042 4.791 9.285 1.00 0.00 H new ATOM 0 HB3 MET A 6 0.908 6.157 8.196 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.428 5.476 7.662 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.286 4.150 8.799 1.00 0.00 H new ATOM 0 HE1 MET A 6 -3.703 7.034 9.825 1.00 0.00 H new ATOM 0 HE2 MET A 6 -3.492 5.504 8.941 1.00 0.00 H new ATOM 0 HE3 MET A 6 -3.570 5.501 10.719 1.00 0.00 H new ATOM 114 N TRP A 7 -0.208 2.233 6.615 1.00 0.00 N ATOM 115 CA TRP A 7 -0.643 0.859 6.781 1.00 0.00 C ATOM 116 C TRP A 7 0.122 -0.050 5.834 1.00 0.00 C ATOM 117 O TRP A 7 1.049 0.394 5.133 1.00 0.00 O ATOM 118 CB TRP A 7 -2.166 0.706 6.583 1.00 0.00 C ATOM 119 CG TRP A 7 -3.001 1.468 7.581 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.602 1.969 8.789 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.388 1.789 7.460 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.647 2.611 9.403 1.00 0.00 N ATOM 123 CE2 TRP A 7 -4.755 2.512 8.612 1.00 0.00 C ATOM 124 CE3 TRP A 7 -5.349 1.545 6.485 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -6.045 2.990 8.804 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.629 2.016 6.679 1.00 0.00 C ATOM 127 CH2 TRP A 7 -6.966 2.734 7.827 1.00 0.00 C ATOM 0 H TRP A 7 -0.613 2.713 5.812 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.426 0.563 7.807 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.425 1.041 5.579 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.424 -0.351 6.643 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.608 1.873 9.200 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.603 3.086 10.305 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.096 0.995 5.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.311 3.544 9.693 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.384 1.826 5.930 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.977 3.095 7.946 1.00 0.00 H new ATOM 138 N THR A 8 -0.232 -1.304 5.830 1.00 0.00 N ATOM 139 CA THR A 8 0.445 -2.303 5.041 1.00 0.00 C ATOM 140 C THR A 8 -0.615 -3.095 4.250 1.00 0.00 C ATOM 141 O THR A 8 -1.827 -2.806 4.394 1.00 0.00 O ATOM 142 CB THR A 8 1.209 -3.267 5.998 1.00 0.00 C ATOM 143 OG1 THR A 8 0.272 -3.975 6.835 1.00 0.00 O ATOM 144 CG2 THR A 8 2.176 -2.495 6.912 1.00 0.00 C ATOM 0 H THR A 8 -1.009 -1.669 6.381 1.00 0.00 H new ATOM 0 HA THR A 8 1.152 -1.837 4.354 1.00 0.00 H new ATOM 0 HB THR A 8 1.774 -3.963 5.378 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.759 -4.580 7.432 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.694 -3.195 7.568 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.905 -1.962 6.302 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.615 -1.781 7.515 1.00 0.00 H new ATOM 152 N CYS A 9 -0.225 -4.065 3.420 1.00 0.00 N ATOM 153 CA CYS A 9 -1.247 -4.874 2.796 1.00 0.00 C ATOM 154 C CYS A 9 -0.886 -6.341 2.857 1.00 0.00 C ATOM 155 O CYS A 9 0.234 -6.698 3.258 1.00 0.00 O ATOM 156 CB CYS A 9 -1.526 -4.443 1.364 1.00 0.00 C ATOM 157 SG CYS A 9 -0.187 -4.744 0.196 1.00 0.00 S ATOM 0 H CYS A 9 0.739 -4.294 3.180 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.166 -4.721 3.362 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.417 -4.963 1.012 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.757 -3.378 1.361 1.00 0.00 H new ATOM 162 N ASP A 10 -1.829 -7.181 2.490 1.00 0.00 N ATOM 163 CA ASP A 10 -1.654 -8.619 2.485 1.00 0.00 C ATOM 164 C ASP A 10 -2.717 -9.196 1.520 1.00 0.00 C ATOM 165 O ASP A 10 -2.931 -8.627 0.442 1.00 0.00 O ATOM 166 CB ASP A 10 -1.806 -9.167 3.927 1.00 0.00 C ATOM 167 CG ASP A 10 -1.330 -10.600 4.085 1.00 0.00 C ATOM 168 OD1 ASP A 10 -0.139 -10.819 4.330 1.00 0.00 O ATOM 169 OD2 ASP A 10 -2.147 -11.537 3.944 1.00 0.00 O ATOM 0 H ASP A 10 -2.754 -6.881 2.182 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.660 -8.911 2.145 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.245 -8.529 4.610 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.854 -9.106 4.221 1.00 0.00 H new ATOM 174 N SER A 11 -3.366 -10.282 1.872 1.00 0.00 N ATOM 175 CA SER A 11 -4.351 -10.886 1.013 1.00 0.00 C ATOM 176 C SER A 11 -5.711 -10.172 1.086 1.00 0.00 C ATOM 177 O SER A 11 -6.323 -9.883 0.047 1.00 0.00 O ATOM 178 CB SER A 11 -4.469 -12.370 1.347 1.00 0.00 C ATOM 179 OG SER A 11 -4.591 -12.557 2.758 1.00 0.00 O ATOM 0 H SER A 11 -3.225 -10.768 2.758 1.00 0.00 H new ATOM 0 HA SER A 11 -4.019 -10.780 -0.020 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.336 -12.795 0.842 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.593 -12.903 0.978 1.00 0.00 H new ATOM 0 HG SER A 11 -4.667 -13.514 2.956 1.00 0.00 H new ATOM 185 N GLU A 12 -6.163 -9.861 2.290 1.00 0.00 N ATOM 186 CA GLU A 12 -7.443 -9.182 2.456 1.00 0.00 C ATOM 187 C GLU A 12 -7.303 -7.704 2.126 1.00 0.00 C ATOM 188 O GLU A 12 -8.054 -7.155 1.327 1.00 0.00 O ATOM 189 CB GLU A 12 -7.993 -9.365 3.878 1.00 0.00 C ATOM 190 CG GLU A 12 -8.271 -10.810 4.259 1.00 0.00 C ATOM 191 CD GLU A 12 -9.275 -11.455 3.337 1.00 0.00 C ATOM 192 OE1 GLU A 12 -10.492 -11.223 3.509 1.00 0.00 O ATOM 193 OE2 GLU A 12 -8.873 -12.183 2.414 1.00 0.00 O ATOM 0 H GLU A 12 -5.671 -10.064 3.160 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.154 -9.632 1.764 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.280 -8.945 4.588 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.915 -8.792 3.975 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.340 -11.377 4.235 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.642 -10.850 5.283 1.00 0.00 H new ATOM 200 N ARG A 13 -6.335 -7.081 2.725 1.00 0.00 N ATOM 201 CA ARG A 13 -6.095 -5.681 2.514 1.00 0.00 C ATOM 202 C ARG A 13 -5.143 -5.472 1.390 1.00 0.00 C ATOM 203 O ARG A 13 -4.042 -5.965 1.431 1.00 0.00 O ATOM 204 CB ARG A 13 -5.550 -5.035 3.779 1.00 0.00 C ATOM 205 CG ARG A 13 -6.532 -4.932 4.925 1.00 0.00 C ATOM 206 CD ARG A 13 -7.616 -3.895 4.662 1.00 0.00 C ATOM 207 NE ARG A 13 -8.452 -4.235 3.508 1.00 0.00 N ATOM 208 CZ ARG A 13 -8.968 -3.355 2.643 1.00 0.00 C ATOM 209 NH1 ARG A 13 -8.670 -2.063 2.734 1.00 0.00 N ATOM 210 NH2 ARG A 13 -9.742 -3.782 1.665 1.00 0.00 N ATOM 0 H ARG A 13 -5.687 -7.526 3.375 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.045 -5.212 2.259 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.684 -5.605 4.114 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.197 -4.033 3.533 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.995 -5.904 5.093 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.996 -4.672 5.838 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.245 -3.800 5.547 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.151 -2.923 4.496 1.00 0.00 H new ATOM 0 HE ARG A 13 -8.657 -5.222 3.352 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.043 -1.735 3.468 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -9.069 -1.400 2.070 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.944 -4.778 1.572 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.139 -3.117 1.001 1.00 0.00 H new ATOM 224 N LYS A 14 -5.593 -4.807 0.372 1.00 0.00 N ATOM 225 CA LYS A 14 -4.745 -4.414 -0.735 1.00 0.00 C ATOM 226 C LYS A 14 -4.482 -2.926 -0.650 1.00 0.00 C ATOM 227 O LYS A 14 -5.381 -2.168 -0.274 1.00 0.00 O ATOM 228 CB LYS A 14 -5.385 -4.755 -2.082 1.00 0.00 C ATOM 229 CG LYS A 14 -5.502 -6.240 -2.356 1.00 0.00 C ATOM 230 CD LYS A 14 -6.080 -6.501 -3.736 1.00 0.00 C ATOM 231 CE LYS A 14 -6.105 -7.982 -4.046 1.00 0.00 C ATOM 232 NZ LYS A 14 -6.646 -8.267 -5.385 1.00 0.00 N ATOM 0 H LYS A 14 -6.565 -4.514 0.275 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.808 -4.966 -0.667 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.379 -4.310 -2.122 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.798 -4.295 -2.877 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.520 -6.705 -2.277 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.136 -6.703 -1.600 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.091 -6.098 -3.792 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.486 -5.979 -4.487 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.094 -8.383 -3.973 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.707 -8.497 -3.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.642 -9.294 -5.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.621 -7.910 -5.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.058 -7.799 -6.104 1.00 0.00 H new ATOM 246 N CYS A 15 -3.273 -2.499 -0.963 1.00 0.00 N ATOM 247 CA CYS A 15 -2.975 -1.072 -0.974 1.00 0.00 C ATOM 248 C CYS A 15 -3.622 -0.444 -2.201 1.00 0.00 C ATOM 249 O CYS A 15 -3.761 -1.097 -3.244 1.00 0.00 O ATOM 250 CB CYS A 15 -1.458 -0.784 -0.965 1.00 0.00 C ATOM 251 SG CYS A 15 -0.551 -1.436 0.488 1.00 0.00 S ATOM 0 H CYS A 15 -2.490 -3.105 -1.210 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.381 -0.635 -0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.018 -1.207 -1.868 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.308 0.295 -1.013 1.00 0.00 H new ATOM 256 N CYS A 16 -4.034 0.782 -2.079 1.00 0.00 N ATOM 257 CA CYS A 16 -4.702 1.476 -3.158 1.00 0.00 C ATOM 258 C CYS A 16 -3.705 1.883 -4.246 1.00 0.00 C ATOM 259 O CYS A 16 -2.489 1.956 -3.996 1.00 0.00 O ATOM 260 CB CYS A 16 -5.430 2.695 -2.595 1.00 0.00 C ATOM 261 SG CYS A 16 -6.559 2.273 -1.223 1.00 0.00 S ATOM 0 H CYS A 16 -3.920 1.337 -1.231 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.429 0.808 -3.620 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.696 3.421 -2.246 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.998 3.174 -3.393 1.00 0.00 H new ATOM 0 HG CYS A 16 -5.940 2.422 -0.090 1.00 0.00 H new ATOM 266 N LYS A 17 -4.217 2.098 -5.447 1.00 0.00 N ATOM 267 CA LYS A 17 -3.429 2.529 -6.587 1.00 0.00 C ATOM 268 C LYS A 17 -2.771 3.869 -6.257 1.00 0.00 C ATOM 269 O LYS A 17 -3.404 4.747 -5.662 1.00 0.00 O ATOM 270 CB LYS A 17 -4.339 2.647 -7.806 1.00 0.00 C ATOM 271 CG LYS A 17 -3.632 2.987 -9.109 1.00 0.00 C ATOM 272 CD LYS A 17 -4.624 3.119 -10.254 1.00 0.00 C ATOM 273 CE LYS A 17 -5.337 1.801 -10.543 1.00 0.00 C ATOM 274 NZ LYS A 17 -6.398 1.958 -11.548 1.00 0.00 N ATOM 0 H LYS A 17 -5.207 1.976 -5.659 1.00 0.00 H new ATOM 0 HA LYS A 17 -2.646 1.804 -6.810 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.872 1.705 -7.935 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.089 3.413 -7.607 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.080 3.919 -8.994 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.903 2.211 -9.343 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.361 3.884 -10.010 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.102 3.454 -11.150 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.612 1.066 -10.893 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.767 1.411 -9.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.857 1.040 -11.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.104 2.640 -11.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.985 2.305 -12.437 1.00 0.00 H new ATOM 288 N GLY A 18 -1.523 4.010 -6.607 1.00 0.00 N ATOM 289 CA GLY A 18 -0.770 5.179 -6.207 1.00 0.00 C ATOM 290 C GLY A 18 0.214 4.780 -5.136 1.00 0.00 C ATOM 291 O GLY A 18 1.159 5.515 -4.804 1.00 0.00 O ATOM 0 H GLY A 18 -1.002 3.335 -7.167 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.245 5.601 -7.064 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.442 5.951 -5.833 1.00 0.00 H new ATOM 295 N MET A 19 -0.038 3.617 -4.585 1.00 0.00 N ATOM 296 CA MET A 19 0.813 2.969 -3.637 1.00 0.00 C ATOM 297 C MET A 19 1.119 1.590 -4.167 1.00 0.00 C ATOM 298 O MET A 19 0.464 1.123 -5.106 1.00 0.00 O ATOM 299 CB MET A 19 0.157 2.860 -2.239 1.00 0.00 C ATOM 300 CG MET A 19 0.048 4.177 -1.485 1.00 0.00 C ATOM 301 SD MET A 19 -0.677 4.007 0.167 1.00 0.00 S ATOM 302 CE MET A 19 -2.338 3.467 -0.226 1.00 0.00 C ATOM 0 H MET A 19 -0.879 3.080 -4.799 1.00 0.00 H new ATOM 0 HA MET A 19 1.721 3.560 -3.513 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.842 2.438 -2.353 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.733 2.158 -1.636 1.00 0.00 H new ATOM 0 HG2 MET A 19 1.041 4.617 -1.394 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.556 4.872 -2.069 1.00 0.00 H new ATOM 0 HE1 MET A 19 -3.059 4.129 0.254 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.484 3.495 -1.306 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.484 2.449 0.134 1.00 0.00 H new ATOM 312 N VAL A 20 2.089 0.958 -3.602 1.00 0.00 N ATOM 313 CA VAL A 20 2.464 -0.373 -4.002 1.00 0.00 C ATOM 314 C VAL A 20 1.985 -1.299 -2.921 1.00 0.00 C ATOM 315 O VAL A 20 2.144 -0.983 -1.730 1.00 0.00 O ATOM 316 CB VAL A 20 4.005 -0.540 -4.095 1.00 0.00 C ATOM 317 CG1 VAL A 20 4.368 -1.836 -4.794 1.00 0.00 C ATOM 318 CG2 VAL A 20 4.670 0.644 -4.767 1.00 0.00 C ATOM 0 H VAL A 20 2.653 1.343 -2.845 1.00 0.00 H new ATOM 0 HA VAL A 20 2.033 -0.582 -4.981 1.00 0.00 H new ATOM 0 HB VAL A 20 4.385 -0.582 -3.074 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.453 -1.930 -4.847 1.00 0.00 H new ATOM 0 HG12 VAL A 20 3.958 -2.678 -4.236 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.955 -1.834 -5.803 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.747 0.481 -4.809 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.280 0.754 -5.779 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.462 1.550 -4.197 1.00 0.00 H new ATOM 328 N CYS A 21 1.393 -2.398 -3.290 1.00 0.00 N ATOM 329 CA CYS A 21 0.942 -3.323 -2.307 1.00 0.00 C ATOM 330 C CYS A 21 2.089 -4.256 -1.988 1.00 0.00 C ATOM 331 O CYS A 21 2.437 -5.144 -2.772 1.00 0.00 O ATOM 332 CB CYS A 21 -0.294 -4.088 -2.799 1.00 0.00 C ATOM 333 SG CYS A 21 -1.121 -5.161 -1.554 1.00 0.00 S ATOM 0 H CYS A 21 1.215 -2.669 -4.257 1.00 0.00 H new ATOM 0 HA CYS A 21 0.637 -2.797 -1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.022 -3.365 -3.168 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.001 -4.707 -3.647 1.00 0.00 H new ATOM 338 N ARG A 22 2.682 -4.027 -0.852 1.00 0.00 N ATOM 339 CA ARG A 22 3.797 -4.778 -0.365 1.00 0.00 C ATOM 340 C ARG A 22 3.585 -5.090 1.092 1.00 0.00 C ATOM 341 O ARG A 22 2.438 -4.972 1.630 1.00 0.00 O ATOM 342 CB ARG A 22 5.086 -3.961 -0.514 1.00 0.00 C ATOM 343 CG ARG A 22 5.602 -3.863 -1.917 1.00 0.00 C ATOM 344 CD ARG A 22 6.923 -3.136 -1.948 1.00 0.00 C ATOM 345 NE ARG A 22 7.434 -2.940 -3.318 1.00 0.00 N ATOM 346 CZ ARG A 22 8.670 -2.498 -3.635 1.00 0.00 C ATOM 347 NH1 ARG A 22 9.604 -2.375 -2.696 1.00 0.00 N ATOM 348 NH2 ARG A 22 8.977 -2.234 -4.903 1.00 0.00 N ATOM 0 H ARG A 22 2.389 -3.284 -0.218 1.00 0.00 H new ATOM 0 HA ARG A 22 3.884 -5.700 -0.940 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.909 -2.955 -0.135 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.858 -4.407 0.113 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.721 -4.862 -2.337 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.878 -3.339 -2.541 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.810 -2.166 -1.465 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.656 -3.698 -1.368 1.00 0.00 H new ATOM 0 HE ARG A 22 6.802 -3.156 -4.089 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.389 -2.615 -1.728 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.535 -2.040 -2.944 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.279 -2.366 -5.635 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.910 -1.900 -5.143 1.00 0.00 H new ATOM 362 N LEU A 23 4.679 -5.470 1.744 1.00 0.00 N ATOM 363 CA LEU A 23 4.705 -5.707 3.183 1.00 0.00 C ATOM 364 C LEU A 23 4.158 -4.480 3.914 1.00 0.00 C ATOM 365 O LEU A 23 3.624 -4.590 4.994 1.00 0.00 O ATOM 366 CB LEU A 23 6.138 -6.006 3.641 1.00 0.00 C ATOM 367 CG LEU A 23 6.333 -6.308 5.129 1.00 0.00 C ATOM 368 CD1 LEU A 23 5.636 -7.601 5.516 1.00 0.00 C ATOM 369 CD2 LEU A 23 7.807 -6.374 5.464 1.00 0.00 C ATOM 0 H LEU A 23 5.578 -5.623 1.286 1.00 0.00 H new ATOM 0 HA LEU A 23 4.080 -6.568 3.418 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.508 -6.857 3.069 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.764 -5.152 3.382 1.00 0.00 H new ATOM 0 HG LEU A 23 5.883 -5.499 5.704 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.789 -7.793 6.578 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.569 -7.514 5.314 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.049 -8.425 4.935 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.930 -6.589 6.525 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.279 -7.162 4.877 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.276 -5.418 5.231 1.00 0.00 H new ATOM 381 N TRP A 24 4.297 -3.321 3.287 1.00 0.00 N ATOM 382 CA TRP A 24 3.734 -2.100 3.767 1.00 0.00 C ATOM 383 C TRP A 24 3.181 -1.357 2.541 1.00 0.00 C ATOM 384 O TRP A 24 3.501 -1.745 1.407 1.00 0.00 O ATOM 385 CB TRP A 24 4.794 -1.251 4.509 1.00 0.00 C ATOM 386 CG TRP A 24 5.798 -0.573 3.621 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.743 0.713 3.204 1.00 0.00 C ATOM 388 CD2 TRP A 24 6.989 -1.130 3.048 1.00 0.00 C ATOM 389 NE1 TRP A 24 6.816 1.002 2.396 1.00 0.00 N ATOM 390 CE2 TRP A 24 7.600 -0.113 2.287 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.597 -2.383 3.104 1.00 0.00 C ATOM 392 CZ2 TRP A 24 8.784 -0.315 1.587 1.00 0.00 C ATOM 393 CZ3 TRP A 24 8.774 -2.584 2.411 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.356 -1.554 1.661 1.00 0.00 C ATOM 0 H TRP A 24 4.817 -3.217 2.415 1.00 0.00 H new ATOM 0 HA TRP A 24 2.941 -2.295 4.489 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.281 -0.491 5.099 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.327 -1.893 5.210 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.965 1.414 3.469 1.00 0.00 H new ATOM 0 HE1 TRP A 24 6.998 1.901 1.950 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.155 -3.183 3.680 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.235 0.477 1.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.254 -3.551 2.448 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.277 -1.743 1.130 1.00 0.00 H new ATOM 405 N CYS A 25 2.352 -0.349 2.727 1.00 0.00 N ATOM 406 CA CYS A 25 1.898 0.421 1.588 1.00 0.00 C ATOM 407 C CYS A 25 2.942 1.458 1.252 1.00 0.00 C ATOM 408 O CYS A 25 3.191 2.394 2.026 1.00 0.00 O ATOM 409 CB CYS A 25 0.531 1.077 1.838 1.00 0.00 C ATOM 410 SG CYS A 25 -0.867 -0.097 1.989 1.00 0.00 S ATOM 0 H CYS A 25 1.987 -0.050 3.631 1.00 0.00 H new ATOM 0 HA CYS A 25 1.764 -0.255 0.744 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.590 1.670 2.751 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.320 1.768 1.022 1.00 0.00 H new ATOM 415 N LYS A 26 3.565 1.290 0.122 1.00 0.00 N ATOM 416 CA LYS A 26 4.608 2.182 -0.290 1.00 0.00 C ATOM 417 C LYS A 26 4.036 3.220 -1.210 1.00 0.00 C ATOM 418 O LYS A 26 3.494 2.882 -2.255 1.00 0.00 O ATOM 419 CB LYS A 26 5.740 1.424 -0.993 1.00 0.00 C ATOM 420 CG LYS A 26 6.876 2.326 -1.453 1.00 0.00 C ATOM 421 CD LYS A 26 7.943 1.561 -2.204 1.00 0.00 C ATOM 422 CE LYS A 26 9.050 2.494 -2.677 1.00 0.00 C ATOM 423 NZ LYS A 26 8.552 3.545 -3.603 1.00 0.00 N ATOM 0 H LYS A 26 3.366 0.536 -0.536 1.00 0.00 H new ATOM 0 HA LYS A 26 5.026 2.662 0.595 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.137 0.669 -0.315 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.333 0.896 -1.855 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.477 3.113 -2.093 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.323 2.815 -0.587 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.363 0.789 -1.560 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.498 1.055 -3.061 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.516 2.967 -1.813 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.823 1.911 -3.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.358 3.999 -4.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.929 3.113 -4.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.020 4.259 -3.065 1.00 0.00 H new ATOM 437 N LYS A 27 4.140 4.463 -0.837 1.00 0.00 N ATOM 438 CA LYS A 27 3.624 5.520 -1.661 1.00 0.00 C ATOM 439 C LYS A 27 4.591 5.852 -2.771 1.00 0.00 C ATOM 440 O LYS A 27 5.805 5.954 -2.559 1.00 0.00 O ATOM 441 CB LYS A 27 3.222 6.756 -0.840 1.00 0.00 C ATOM 442 CG LYS A 27 4.314 7.318 0.049 1.00 0.00 C ATOM 443 CD LYS A 27 3.828 8.539 0.820 1.00 0.00 C ATOM 444 CE LYS A 27 4.891 9.090 1.772 1.00 0.00 C ATOM 445 NZ LYS A 27 6.091 9.595 1.071 1.00 0.00 N ATOM 0 H LYS A 27 4.577 4.770 0.032 1.00 0.00 H new ATOM 0 HA LYS A 27 2.705 5.162 -2.124 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.894 7.538 -1.525 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.365 6.497 -0.218 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.646 6.552 0.749 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.177 7.589 -0.559 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.537 9.318 0.115 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.937 8.275 1.389 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.457 9.896 2.364 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.188 8.306 2.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.745 10.016 1.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.564 8.809 0.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.810 10.316 0.376 1.00 0.00 H new