USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 357 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 Set 1.1: W 19 TYR OH : rot 28:sc= 0.99 USER MOD Set 1.2: W 28 SER OG : rot -5:sc= 0.995 USER MOD Single : W 1 GLY N :NH3+ 140:sc= 0.0466 (180deg=0) USER MOD Single : W 3 THR OG1 : rot 180:sc= 0 USER MOD Single : W 6 SER OG : rot 70:sc= -2.14! USER MOD Single : W 9 THR OG1 : rot -116:sc= -0.277 USER MOD Single : W 11 TYR OH : rot 180:sc= 0 USER MOD Single : W 12 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0305) USER MOD Single : W 13 THR OG1 : rot 178:sc= 0.021 USER MOD Single : W 17 LYS NZ :NH3+ -165:sc= 1.26 (180deg=1.24) USER MOD Single : W 18 THR OG1 : rot 180:sc= 0 USER MOD Single : W 20 TYR OH : rot 180:sc= 0 USER MOD Single : W 21 TYR OH : rot 180:sc= 0 USER MOD Single : W 22 ASN : amide:sc= -7.83! C(o=-7.8!,f=-20!) USER MOD Single : W 23 ASN : amide:sc= -0.0934 K(o=-0.093,f=-1.7) USER MOD Single : W 25 THR OG1 : rot -36:sc= 1.04 USER MOD Single : W 29 THR OG1 : rot 6:sc= -2.32! USER MOD Single : W 32 LYS NZ :NH3+ -154:sc= 1.31 (180deg=1.07) USER MOD Single : W 34 GLN :FLIP amide:sc= 0 F(o=-0.96,f=0) USER MOD Single : W 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY W 1 -6.424 -22.027 -13.536 1.00 0.00 N ATOM 2 CA GLY W 1 -7.099 -21.109 -12.585 1.00 0.00 C ATOM 3 C GLY W 1 -6.888 -19.653 -12.956 1.00 0.00 C ATOM 4 O GLY W 1 -5.884 -19.309 -13.578 1.00 0.00 O ATOM 0 H1 GLY W 1 -5.996 -22.817 -13.012 1.00 0.00 H new ATOM 0 H2 GLY W 1 -7.120 -22.398 -14.213 1.00 0.00 H new ATOM 0 H3 GLY W 1 -5.682 -21.510 -14.050 1.00 0.00 H new ATOM 0 HA2 GLY W 1 -8.167 -21.327 -12.566 1.00 0.00 H new ATOM 0 HA3 GLY W 1 -6.719 -21.286 -11.579 1.00 0.00 H new ATOM 10 N ALA W 2 -7.833 -18.797 -12.584 1.00 0.00 N ATOM 11 CA ALA W 2 -7.724 -17.370 -12.854 1.00 0.00 C ATOM 12 C ALA W 2 -6.837 -16.697 -11.810 1.00 0.00 C ATOM 13 O ALA W 2 -7.324 -16.009 -10.909 1.00 0.00 O ATOM 14 CB ALA W 2 -9.103 -16.731 -12.883 1.00 0.00 C ATOM 0 H ALA W 2 -8.685 -19.068 -12.093 1.00 0.00 H new ATOM 0 HA ALA W 2 -7.263 -17.234 -13.832 1.00 0.00 H new ATOM 0 HB1 ALA W 2 -9.006 -15.664 -13.086 1.00 0.00 H new ATOM 0 HB2 ALA W 2 -9.703 -17.196 -13.665 1.00 0.00 H new ATOM 0 HB3 ALA W 2 -9.591 -16.874 -11.919 1.00 0.00 H new ATOM 20 N THR W 3 -5.540 -16.939 -11.916 1.00 0.00 N ATOM 21 CA THR W 3 -4.580 -16.416 -10.967 1.00 0.00 C ATOM 22 C THR W 3 -4.347 -14.925 -11.197 1.00 0.00 C ATOM 23 O THR W 3 -3.799 -14.518 -12.227 1.00 0.00 O ATOM 24 CB THR W 3 -3.244 -17.171 -11.079 1.00 0.00 C ATOM 25 OG1 THR W 3 -3.491 -18.580 -11.199 1.00 0.00 O ATOM 26 CG2 THR W 3 -2.370 -16.910 -9.865 1.00 0.00 C ATOM 0 H THR W 3 -5.128 -17.502 -12.660 1.00 0.00 H new ATOM 0 HA THR W 3 -4.987 -16.558 -9.966 1.00 0.00 H new ATOM 0 HB THR W 3 -2.721 -16.812 -11.966 1.00 0.00 H new ATOM 0 HG1 THR W 3 -2.638 -19.057 -11.272 1.00 0.00 H new ATOM 0 HG21 THR W 3 -1.432 -17.455 -9.968 1.00 0.00 H new ATOM 0 HG22 THR W 3 -2.163 -15.843 -9.788 1.00 0.00 H new ATOM 0 HG23 THR W 3 -2.887 -17.245 -8.966 1.00 0.00 H new ATOM 34 N ALA W 4 -4.792 -14.119 -10.243 1.00 0.00 N ATOM 35 CA ALA W 4 -4.616 -12.675 -10.297 1.00 0.00 C ATOM 36 C ALA W 4 -4.504 -12.122 -8.887 1.00 0.00 C ATOM 37 O ALA W 4 -4.674 -12.857 -7.919 1.00 0.00 O ATOM 38 CB ALA W 4 -5.775 -12.023 -11.030 1.00 0.00 C ATOM 0 H ALA W 4 -5.284 -14.447 -9.412 1.00 0.00 H new ATOM 0 HA ALA W 4 -3.700 -12.451 -10.843 1.00 0.00 H new ATOM 0 HB1 ALA W 4 -5.626 -10.944 -11.060 1.00 0.00 H new ATOM 0 HB2 ALA W 4 -5.826 -12.411 -12.047 1.00 0.00 H new ATOM 0 HB3 ALA W 4 -6.706 -12.246 -10.509 1.00 0.00 H new ATOM 44 N VAL W 5 -4.203 -10.844 -8.771 1.00 0.00 N ATOM 45 CA VAL W 5 -4.138 -10.201 -7.468 1.00 0.00 C ATOM 46 C VAL W 5 -5.132 -9.051 -7.397 1.00 0.00 C ATOM 47 O VAL W 5 -5.740 -8.684 -8.409 1.00 0.00 O ATOM 48 CB VAL W 5 -2.715 -9.679 -7.151 1.00 0.00 C ATOM 49 CG1 VAL W 5 -1.715 -10.820 -7.101 1.00 0.00 C ATOM 50 CG2 VAL W 5 -2.264 -8.635 -8.163 1.00 0.00 C ATOM 0 H VAL W 5 -4.000 -10.229 -9.559 1.00 0.00 H new ATOM 0 HA VAL W 5 -4.394 -10.954 -6.722 1.00 0.00 H new ATOM 0 HB VAL W 5 -2.757 -9.206 -6.170 1.00 0.00 H new ATOM 0 HG11 VAL W 5 -0.724 -10.426 -6.877 1.00 0.00 H new ATOM 0 HG12 VAL W 5 -2.008 -11.527 -6.325 1.00 0.00 H new ATOM 0 HG13 VAL W 5 -1.694 -11.328 -8.065 1.00 0.00 H new ATOM 0 HG21 VAL W 5 -1.261 -8.291 -7.909 1.00 0.00 H new ATOM 0 HG22 VAL W 5 -2.255 -9.075 -9.160 1.00 0.00 H new ATOM 0 HG23 VAL W 5 -2.952 -7.790 -8.145 1.00 0.00 H new ATOM 60 N SER W 6 -5.290 -8.482 -6.210 1.00 0.00 N ATOM 61 CA SER W 6 -6.126 -7.309 -6.036 1.00 0.00 C ATOM 62 C SER W 6 -5.412 -6.083 -6.541 1.00 0.00 C ATOM 63 O SER W 6 -4.270 -6.154 -7.003 1.00 0.00 O ATOM 64 CB SER W 6 -6.529 -7.149 -4.586 1.00 0.00 C ATOM 65 OG SER W 6 -7.073 -8.354 -4.078 1.00 0.00 O ATOM 0 H SER W 6 -4.848 -8.817 -5.354 1.00 0.00 H new ATOM 0 HA SER W 6 -7.037 -7.438 -6.620 1.00 0.00 H new ATOM 0 HB2 SER W 6 -5.662 -6.858 -3.993 1.00 0.00 H new ATOM 0 HB3 SER W 6 -7.262 -6.347 -4.494 1.00 0.00 H new ATOM 0 HG SER W 6 -6.364 -9.026 -4.002 1.00 0.00 H new ATOM 71 N GLU W 7 -6.088 -4.965 -6.494 1.00 0.00 N ATOM 72 CA GLU W 7 -5.518 -3.747 -6.984 1.00 0.00 C ATOM 73 C GLU W 7 -4.516 -3.244 -5.971 1.00 0.00 C ATOM 74 O GLU W 7 -4.875 -2.761 -4.896 1.00 0.00 O ATOM 75 CB GLU W 7 -6.603 -2.705 -7.259 1.00 0.00 C ATOM 76 CG GLU W 7 -7.658 -3.167 -8.254 1.00 0.00 C ATOM 77 CD GLU W 7 -8.840 -3.869 -7.604 1.00 0.00 C ATOM 78 OE1 GLU W 7 -8.653 -4.932 -6.974 1.00 0.00 O ATOM 79 OE2 GLU W 7 -9.969 -3.367 -7.743 1.00 0.00 O ATOM 0 H GLU W 7 -7.033 -4.877 -6.121 1.00 0.00 H new ATOM 0 HA GLU W 7 -5.012 -3.933 -7.932 1.00 0.00 H new ATOM 0 HB2 GLU W 7 -7.091 -2.446 -6.320 1.00 0.00 H new ATOM 0 HB3 GLU W 7 -6.134 -1.796 -7.636 1.00 0.00 H new ATOM 0 HG2 GLU W 7 -8.021 -2.305 -8.813 1.00 0.00 H new ATOM 0 HG3 GLU W 7 -7.196 -3.842 -8.974 1.00 0.00 H new ATOM 86 N TRP W 8 -3.258 -3.382 -6.333 1.00 0.00 N ATOM 87 CA TRP W 8 -2.157 -3.083 -5.437 1.00 0.00 C ATOM 88 C TRP W 8 -1.342 -1.937 -6.007 1.00 0.00 C ATOM 89 O TRP W 8 -0.706 -2.080 -7.053 1.00 0.00 O ATOM 90 CB TRP W 8 -1.206 -4.299 -5.294 1.00 0.00 C ATOM 91 CG TRP W 8 -1.847 -5.586 -4.853 1.00 0.00 C ATOM 92 CD1 TRP W 8 -1.609 -6.841 -5.328 1.00 0.00 C ATOM 93 CD2 TRP W 8 -2.840 -5.733 -3.865 1.00 0.00 C ATOM 94 NE1 TRP W 8 -2.374 -7.760 -4.653 1.00 0.00 N ATOM 95 CE2 TRP W 8 -3.160 -7.093 -3.764 1.00 0.00 C ATOM 96 CE3 TRP W 8 -3.484 -4.837 -3.065 1.00 0.00 C ATOM 97 CZ2 TRP W 8 -4.109 -7.564 -2.866 1.00 0.00 C ATOM 98 CZ3 TRP W 8 -4.436 -5.288 -2.201 1.00 0.00 C ATOM 99 CH2 TRP W 8 -4.757 -6.629 -2.096 1.00 0.00 C ATOM 0 H TRP W 8 -2.968 -3.704 -7.256 1.00 0.00 H new ATOM 0 HA TRP W 8 -2.579 -2.829 -4.465 1.00 0.00 H new ATOM 0 HB2 TRP W 8 -0.718 -4.469 -6.254 1.00 0.00 H new ATOM 0 HB3 TRP W 8 -0.424 -4.042 -4.580 1.00 0.00 H new ATOM 0 HD1 TRP W 8 -0.917 -7.079 -6.122 1.00 0.00 H new ATOM 0 HE1 TRP W 8 -2.356 -8.770 -4.794 1.00 0.00 H new ATOM 0 HE3 TRP W 8 -3.243 -3.785 -3.115 1.00 0.00 H new ATOM 0 HZ2 TRP W 8 -4.328 -8.618 -2.777 1.00 0.00 H new ATOM 0 HZ3 TRP W 8 -4.957 -4.576 -1.578 1.00 0.00 H new ATOM 0 HH2 TRP W 8 -5.523 -6.944 -1.403 1.00 0.00 H new ATOM 110 N THR W 9 -1.392 -0.794 -5.344 1.00 0.00 N ATOM 111 CA THR W 9 -0.578 0.336 -5.747 1.00 0.00 C ATOM 112 C THR W 9 0.676 0.418 -4.931 1.00 0.00 C ATOM 113 O THR W 9 0.810 -0.205 -3.878 1.00 0.00 O ATOM 114 CB THR W 9 -1.326 1.687 -5.682 1.00 0.00 C ATOM 115 OG1 THR W 9 -0.458 2.776 -5.340 1.00 0.00 O ATOM 116 CG2 THR W 9 -2.483 1.637 -4.702 1.00 0.00 C ATOM 0 H THR W 9 -1.984 -0.626 -4.530 1.00 0.00 H new ATOM 0 HA THR W 9 -0.326 0.155 -6.792 1.00 0.00 H new ATOM 0 HB THR W 9 -1.715 1.863 -6.685 1.00 0.00 H new ATOM 0 HG1 THR W 9 -0.732 3.154 -4.478 1.00 0.00 H new ATOM 0 HG21 THR W 9 -2.986 2.604 -4.683 1.00 0.00 H new ATOM 0 HG22 THR W 9 -3.189 0.867 -5.012 1.00 0.00 H new ATOM 0 HG23 THR W 9 -2.106 1.404 -3.706 1.00 0.00 H new ATOM 124 N GLU W 10 1.580 1.209 -5.434 1.00 0.00 N ATOM 125 CA GLU W 10 2.888 1.340 -4.842 1.00 0.00 C ATOM 126 C GLU W 10 3.072 2.715 -4.214 1.00 0.00 C ATOM 127 O GLU W 10 3.086 3.743 -4.893 1.00 0.00 O ATOM 128 CB GLU W 10 3.962 1.051 -5.886 1.00 0.00 C ATOM 129 CG GLU W 10 3.936 1.975 -7.092 1.00 0.00 C ATOM 130 CD GLU W 10 5.009 1.628 -8.098 1.00 0.00 C ATOM 131 OE1 GLU W 10 4.761 0.772 -8.972 1.00 0.00 O ATOM 132 OE2 GLU W 10 6.112 2.206 -8.021 1.00 0.00 O ATOM 0 H GLU W 10 1.435 1.782 -6.265 1.00 0.00 H new ATOM 0 HA GLU W 10 2.985 0.608 -4.040 1.00 0.00 H new ATOM 0 HB2 GLU W 10 4.940 1.122 -5.411 1.00 0.00 H new ATOM 0 HB3 GLU W 10 3.849 0.023 -6.230 1.00 0.00 H new ATOM 0 HG2 GLU W 10 2.959 1.918 -7.571 1.00 0.00 H new ATOM 0 HG3 GLU W 10 4.069 3.005 -6.762 1.00 0.00 H new ATOM 139 N TYR W 11 3.175 2.713 -2.903 1.00 0.00 N ATOM 140 CA TYR W 11 3.393 3.921 -2.134 1.00 0.00 C ATOM 141 C TYR W 11 4.478 3.670 -1.104 1.00 0.00 C ATOM 142 O TYR W 11 4.661 2.544 -0.668 1.00 0.00 O ATOM 143 CB TYR W 11 2.106 4.318 -1.419 1.00 0.00 C ATOM 144 CG TYR W 11 1.198 5.239 -2.197 1.00 0.00 C ATOM 145 CD1 TYR W 11 1.504 6.579 -2.322 1.00 0.00 C ATOM 146 CD2 TYR W 11 0.016 4.781 -2.757 1.00 0.00 C ATOM 147 CE1 TYR W 11 0.673 7.449 -2.985 1.00 0.00 C ATOM 148 CE2 TYR W 11 -0.832 5.643 -3.426 1.00 0.00 C ATOM 149 CZ TYR W 11 -0.501 6.979 -3.532 1.00 0.00 C ATOM 150 OH TYR W 11 -1.342 7.841 -4.193 1.00 0.00 O ATOM 0 H TYR W 11 3.110 1.868 -2.336 1.00 0.00 H new ATOM 0 HA TYR W 11 3.697 4.725 -2.805 1.00 0.00 H new ATOM 0 HB2 TYR W 11 1.553 3.412 -1.171 1.00 0.00 H new ATOM 0 HB3 TYR W 11 2.366 4.801 -0.477 1.00 0.00 H new ATOM 0 HD1 TYR W 11 2.419 6.953 -1.888 1.00 0.00 H new ATOM 0 HD2 TYR W 11 -0.246 3.737 -2.669 1.00 0.00 H new ATOM 0 HE1 TYR W 11 0.938 8.492 -3.077 1.00 0.00 H new ATOM 0 HE2 TYR W 11 -1.748 5.274 -3.863 1.00 0.00 H new ATOM 0 HH TYR W 11 -2.124 7.349 -4.519 1.00 0.00 H new ATOM 160 N LYS W 12 5.248 4.674 -0.756 1.00 0.00 N ATOM 161 CA LYS W 12 6.158 4.512 0.356 1.00 0.00 C ATOM 162 C LYS W 12 6.086 5.689 1.305 1.00 0.00 C ATOM 163 O LYS W 12 6.143 6.845 0.890 1.00 0.00 O ATOM 164 CB LYS W 12 7.594 4.277 -0.125 1.00 0.00 C ATOM 165 CG LYS W 12 8.143 5.397 -1.000 1.00 0.00 C ATOM 166 CD LYS W 12 9.591 5.144 -1.392 1.00 0.00 C ATOM 167 CE LYS W 12 10.165 6.317 -2.176 1.00 0.00 C ATOM 168 NZ LYS W 12 9.514 6.475 -3.500 1.00 0.00 N ATOM 0 H LYS W 12 5.266 5.587 -1.210 1.00 0.00 H new ATOM 0 HA LYS W 12 5.844 3.624 0.906 1.00 0.00 H new ATOM 0 HB2 LYS W 12 8.242 4.156 0.743 1.00 0.00 H new ATOM 0 HB3 LYS W 12 7.631 3.342 -0.683 1.00 0.00 H new ATOM 0 HG2 LYS W 12 7.533 5.489 -1.899 1.00 0.00 H new ATOM 0 HG3 LYS W 12 8.070 6.345 -0.467 1.00 0.00 H new ATOM 0 HD2 LYS W 12 10.188 4.975 -0.496 1.00 0.00 H new ATOM 0 HD3 LYS W 12 9.654 4.237 -1.993 1.00 0.00 H new ATOM 0 HE2 LYS W 12 10.040 7.234 -1.599 1.00 0.00 H new ATOM 0 HE3 LYS W 12 11.236 6.171 -2.314 1.00 0.00 H new ATOM 0 HZ1 LYS W 12 10.012 7.206 -4.047 1.00 0.00 H new ATOM 0 HZ2 LYS W 12 9.551 5.572 -4.015 1.00 0.00 H new ATOM 0 HZ3 LYS W 12 8.522 6.758 -3.368 1.00 0.00 H new ATOM 182 N THR W 13 5.970 5.384 2.581 1.00 0.00 N ATOM 183 CA THR W 13 5.872 6.414 3.589 1.00 0.00 C ATOM 184 C THR W 13 7.235 6.648 4.252 1.00 0.00 C ATOM 185 O THR W 13 8.217 5.973 3.925 1.00 0.00 O ATOM 186 CB THR W 13 4.795 6.046 4.628 1.00 0.00 C ATOM 187 OG1 THR W 13 5.093 4.768 5.213 1.00 0.00 O ATOM 188 CG2 THR W 13 3.415 6.008 3.982 1.00 0.00 C ATOM 0 H THR W 13 5.941 4.431 2.943 1.00 0.00 H new ATOM 0 HA THR W 13 5.571 7.347 3.112 1.00 0.00 H new ATOM 0 HB THR W 13 4.794 6.808 5.407 1.00 0.00 H new ATOM 0 HG1 THR W 13 4.419 4.554 5.891 1.00 0.00 H new ATOM 0 HG21 THR W 13 2.669 5.746 4.732 1.00 0.00 H new ATOM 0 HG22 THR W 13 3.182 6.987 3.564 1.00 0.00 H new ATOM 0 HG23 THR W 13 3.406 5.263 3.186 1.00 0.00 H new ATOM 196 N ALA W 14 7.287 7.600 5.179 1.00 0.00 N ATOM 197 CA ALA W 14 8.551 8.053 5.766 1.00 0.00 C ATOM 198 C ALA W 14 9.298 6.956 6.521 1.00 0.00 C ATOM 199 O ALA W 14 10.480 7.114 6.824 1.00 0.00 O ATOM 200 CB ALA W 14 8.305 9.239 6.684 1.00 0.00 C ATOM 0 H ALA W 14 6.463 8.078 5.544 1.00 0.00 H new ATOM 0 HA ALA W 14 9.190 8.348 4.933 1.00 0.00 H new ATOM 0 HB1 ALA W 14 9.251 9.568 7.115 1.00 0.00 H new ATOM 0 HB2 ALA W 14 7.863 10.056 6.113 1.00 0.00 H new ATOM 0 HB3 ALA W 14 7.625 8.945 7.483 1.00 0.00 H new ATOM 206 N ASP W 15 8.629 5.851 6.826 1.00 0.00 N ATOM 207 CA ASP W 15 9.277 4.761 7.558 1.00 0.00 C ATOM 208 C ASP W 15 10.231 3.988 6.651 1.00 0.00 C ATOM 209 O ASP W 15 11.065 3.210 7.119 1.00 0.00 O ATOM 210 CB ASP W 15 8.238 3.813 8.161 1.00 0.00 C ATOM 211 CG ASP W 15 8.851 2.848 9.163 1.00 0.00 C ATOM 212 OD1 ASP W 15 9.004 3.232 10.343 1.00 0.00 O ATOM 213 OD2 ASP W 15 9.197 1.711 8.779 1.00 0.00 O ATOM 0 H ASP W 15 7.652 5.683 6.584 1.00 0.00 H new ATOM 0 HA ASP W 15 9.853 5.204 8.370 1.00 0.00 H new ATOM 0 HB2 ASP W 15 7.459 4.396 8.651 1.00 0.00 H new ATOM 0 HB3 ASP W 15 7.758 3.248 7.362 1.00 0.00 H new ATOM 218 N GLY W 16 10.129 4.226 5.353 1.00 0.00 N ATOM 219 CA GLY W 16 10.973 3.527 4.410 1.00 0.00 C ATOM 220 C GLY W 16 10.448 2.141 4.105 1.00 0.00 C ATOM 221 O GLY W 16 11.210 1.179 3.999 1.00 0.00 O ATOM 0 H GLY W 16 9.477 4.891 4.936 1.00 0.00 H new ATOM 0 HA2 GLY W 16 11.039 4.102 3.486 1.00 0.00 H new ATOM 0 HA3 GLY W 16 11.983 3.452 4.812 1.00 0.00 H new ATOM 225 N LYS W 17 9.136 2.045 3.978 1.00 0.00 N ATOM 226 CA LYS W 17 8.481 0.794 3.648 1.00 0.00 C ATOM 227 C LYS W 17 7.709 0.947 2.350 1.00 0.00 C ATOM 228 O LYS W 17 7.138 2.008 2.087 1.00 0.00 O ATOM 229 CB LYS W 17 7.516 0.382 4.763 1.00 0.00 C ATOM 230 CG LYS W 17 8.182 0.067 6.096 1.00 0.00 C ATOM 231 CD LYS W 17 9.053 -1.174 6.008 1.00 0.00 C ATOM 232 CE LYS W 17 9.542 -1.605 7.384 1.00 0.00 C ATOM 233 NZ LYS W 17 10.390 -0.575 8.041 1.00 0.00 N ATOM 0 H LYS W 17 8.497 2.831 4.101 1.00 0.00 H new ATOM 0 HA LYS W 17 9.244 0.023 3.536 1.00 0.00 H new ATOM 0 HB2 LYS W 17 6.793 1.184 4.914 1.00 0.00 H new ATOM 0 HB3 LYS W 17 6.957 -0.494 4.436 1.00 0.00 H new ATOM 0 HG2 LYS W 17 8.789 0.916 6.410 1.00 0.00 H new ATOM 0 HG3 LYS W 17 7.418 -0.078 6.860 1.00 0.00 H new ATOM 0 HD2 LYS W 17 8.488 -1.986 5.550 1.00 0.00 H new ATOM 0 HD3 LYS W 17 9.908 -0.976 5.361 1.00 0.00 H new ATOM 0 HE2 LYS W 17 8.683 -1.821 8.019 1.00 0.00 H new ATOM 0 HE3 LYS W 17 10.110 -2.531 7.290 1.00 0.00 H new ATOM 0 HZ1 LYS W 17 10.898 -1.003 8.841 1.00 0.00 H new ATOM 0 HZ2 LYS W 17 11.076 -0.201 7.355 1.00 0.00 H new ATOM 0 HZ3 LYS W 17 9.789 0.200 8.387 1.00 0.00 H new ATOM 247 N THR W 18 7.688 -0.108 1.553 1.00 0.00 N ATOM 248 CA THR W 18 6.914 -0.111 0.334 1.00 0.00 C ATOM 249 C THR W 18 5.482 -0.516 0.661 1.00 0.00 C ATOM 250 O THR W 18 5.103 -1.685 0.579 1.00 0.00 O ATOM 251 CB THR W 18 7.517 -1.058 -0.723 1.00 0.00 C ATOM 252 OG1 THR W 18 8.892 -0.713 -0.954 1.00 0.00 O ATOM 253 CG2 THR W 18 6.747 -0.978 -2.036 1.00 0.00 C ATOM 0 H THR W 18 8.200 -0.972 1.733 1.00 0.00 H new ATOM 0 HA THR W 18 6.929 0.892 -0.093 1.00 0.00 H new ATOM 0 HB THR W 18 7.448 -2.078 -0.344 1.00 0.00 H new ATOM 0 HG1 THR W 18 9.273 -1.318 -1.625 1.00 0.00 H new ATOM 0 HG21 THR W 18 7.195 -1.656 -2.762 1.00 0.00 H new ATOM 0 HG22 THR W 18 5.708 -1.262 -1.867 1.00 0.00 H new ATOM 0 HG23 THR W 18 6.786 0.042 -2.419 1.00 0.00 H new ATOM 261 N TYR W 19 4.727 0.478 1.087 1.00 0.00 N ATOM 262 CA TYR W 19 3.357 0.307 1.522 1.00 0.00 C ATOM 263 C TYR W 19 2.417 0.324 0.317 1.00 0.00 C ATOM 264 O TYR W 19 2.463 1.214 -0.528 1.00 0.00 O ATOM 265 CB TYR W 19 3.046 1.408 2.566 1.00 0.00 C ATOM 266 CG TYR W 19 1.625 1.955 2.617 1.00 0.00 C ATOM 267 CD1 TYR W 19 0.497 1.131 2.542 1.00 0.00 C ATOM 268 CD2 TYR W 19 1.406 3.323 2.780 1.00 0.00 C ATOM 269 CE1 TYR W 19 -0.776 1.657 2.589 1.00 0.00 C ATOM 270 CE2 TYR W 19 0.157 3.827 2.834 1.00 0.00 C ATOM 271 CZ TYR W 19 -0.942 3.006 2.740 1.00 0.00 C ATOM 272 OH TYR W 19 -2.210 3.541 2.782 1.00 0.00 O ATOM 0 H TYR W 19 5.055 1.442 1.141 1.00 0.00 H new ATOM 0 HA TYR W 19 3.207 -0.661 2.000 1.00 0.00 H new ATOM 0 HB2 TYR W 19 3.289 1.013 3.552 1.00 0.00 H new ATOM 0 HB3 TYR W 19 3.721 2.244 2.383 1.00 0.00 H new ATOM 0 HD1 TYR W 19 0.626 0.063 2.445 1.00 0.00 H new ATOM 0 HD2 TYR W 19 2.252 3.990 2.864 1.00 0.00 H new ATOM 0 HE1 TYR W 19 -1.636 1.009 2.507 1.00 0.00 H new ATOM 0 HE2 TYR W 19 0.017 4.891 2.953 1.00 0.00 H new ATOM 0 HH TYR W 19 -2.835 2.873 3.132 1.00 0.00 H new ATOM 282 N TYR W 20 1.549 -0.660 0.252 1.00 0.00 N ATOM 283 CA TYR W 20 0.621 -0.785 -0.853 1.00 0.00 C ATOM 284 C TYR W 20 -0.754 -0.341 -0.373 1.00 0.00 C ATOM 285 O TYR W 20 -1.111 -0.569 0.779 1.00 0.00 O ATOM 286 CB TYR W 20 0.529 -2.247 -1.333 1.00 0.00 C ATOM 287 CG TYR W 20 1.857 -2.901 -1.702 1.00 0.00 C ATOM 288 CD1 TYR W 20 2.695 -3.503 -0.746 1.00 0.00 C ATOM 289 CD2 TYR W 20 2.260 -2.941 -3.032 1.00 0.00 C ATOM 290 CE1 TYR W 20 3.879 -4.101 -1.124 1.00 0.00 C ATOM 291 CE2 TYR W 20 3.444 -3.543 -3.407 1.00 0.00 C ATOM 292 CZ TYR W 20 4.245 -4.124 -2.452 1.00 0.00 C ATOM 293 OH TYR W 20 5.422 -4.728 -2.827 1.00 0.00 O ATOM 0 H TYR W 20 1.465 -1.392 0.957 1.00 0.00 H new ATOM 0 HA TYR W 20 0.969 -0.168 -1.682 1.00 0.00 H new ATOM 0 HB2 TYR W 20 0.057 -2.840 -0.549 1.00 0.00 H new ATOM 0 HB3 TYR W 20 -0.129 -2.286 -2.201 1.00 0.00 H new ATOM 0 HD1 TYR W 20 2.408 -3.497 0.295 1.00 0.00 H new ATOM 0 HD2 TYR W 20 1.633 -2.491 -3.788 1.00 0.00 H new ATOM 0 HE1 TYR W 20 4.519 -4.551 -0.379 1.00 0.00 H new ATOM 0 HE2 TYR W 20 3.740 -3.558 -4.446 1.00 0.00 H new ATOM 0 HH TYR W 20 5.531 -4.658 -3.798 1.00 0.00 H new ATOM 303 N TYR W 21 -1.542 0.264 -1.232 1.00 0.00 N ATOM 304 CA TYR W 21 -2.876 0.666 -0.835 1.00 0.00 C ATOM 305 C TYR W 21 -3.869 -0.180 -1.607 1.00 0.00 C ATOM 306 O TYR W 21 -4.056 -0.031 -2.810 1.00 0.00 O ATOM 307 CB TYR W 21 -3.109 2.174 -1.056 1.00 0.00 C ATOM 308 CG TYR W 21 -4.492 2.672 -0.645 1.00 0.00 C ATOM 309 CD1 TYR W 21 -5.566 2.547 -1.519 1.00 0.00 C ATOM 310 CD2 TYR W 21 -4.736 3.273 0.603 1.00 0.00 C ATOM 311 CE1 TYR W 21 -6.830 2.994 -1.177 1.00 0.00 C ATOM 312 CE2 TYR W 21 -6.001 3.720 0.942 1.00 0.00 C ATOM 313 CZ TYR W 21 -7.040 3.580 0.051 1.00 0.00 C ATOM 314 OH TYR W 21 -8.297 4.030 0.390 1.00 0.00 O ATOM 0 H TYR W 21 -1.290 0.487 -2.195 1.00 0.00 H new ATOM 0 HA TYR W 21 -3.008 0.502 0.234 1.00 0.00 H new ATOM 0 HB2 TYR W 21 -2.356 2.730 -0.497 1.00 0.00 H new ATOM 0 HB3 TYR W 21 -2.955 2.401 -2.111 1.00 0.00 H new ATOM 0 HD1 TYR W 21 -5.410 2.091 -2.486 1.00 0.00 H new ATOM 0 HD2 TYR W 21 -3.925 3.387 1.307 1.00 0.00 H new ATOM 0 HE1 TYR W 21 -7.650 2.884 -1.871 1.00 0.00 H new ATOM 0 HE2 TYR W 21 -6.172 4.178 1.905 1.00 0.00 H new ATOM 0 HH TYR W 21 -8.274 4.416 1.290 1.00 0.00 H new ATOM 324 N ASN W 22 -4.431 -1.124 -0.885 1.00 0.00 N ATOM 325 CA ASN W 22 -5.362 -2.096 -1.421 1.00 0.00 C ATOM 326 C ASN W 22 -6.599 -1.402 -1.979 1.00 0.00 C ATOM 327 O ASN W 22 -7.434 -0.894 -1.233 1.00 0.00 O ATOM 328 CB ASN W 22 -5.702 -3.078 -0.280 1.00 0.00 C ATOM 329 CG ASN W 22 -6.878 -4.021 -0.520 1.00 0.00 C ATOM 330 OD1 ASN W 22 -7.887 -3.672 -1.118 1.00 0.00 O ATOM 331 ND2 ASN W 22 -6.755 -5.234 -0.010 1.00 0.00 N ATOM 0 H ASN W 22 -4.251 -1.241 0.112 1.00 0.00 H new ATOM 0 HA ASN W 22 -4.925 -2.646 -2.255 1.00 0.00 H new ATOM 0 HB2 ASN W 22 -4.818 -3.681 -0.074 1.00 0.00 H new ATOM 0 HB3 ASN W 22 -5.908 -2.498 0.619 1.00 0.00 H new ATOM 0 HD21 ASN W 22 -7.514 -5.909 -0.110 1.00 0.00 H new ATOM 0 HD22 ASN W 22 -5.901 -5.496 0.483 1.00 0.00 H new ATOM 338 N ASN W 23 -6.700 -1.363 -3.298 1.00 0.00 N ATOM 339 CA ASN W 23 -7.864 -0.786 -3.947 1.00 0.00 C ATOM 340 C ASN W 23 -8.959 -1.833 -4.093 1.00 0.00 C ATOM 341 O ASN W 23 -10.036 -1.540 -4.611 1.00 0.00 O ATOM 342 CB ASN W 23 -7.512 -0.207 -5.319 1.00 0.00 C ATOM 343 CG ASN W 23 -6.698 1.068 -5.243 1.00 0.00 C ATOM 344 OD1 ASN W 23 -6.816 1.844 -4.296 1.00 0.00 O ATOM 345 ND2 ASN W 23 -5.880 1.307 -6.256 1.00 0.00 N ATOM 0 H ASN W 23 -5.992 -1.723 -3.938 1.00 0.00 H new ATOM 0 HA ASN W 23 -8.224 0.029 -3.318 1.00 0.00 H new ATOM 0 HB2 ASN W 23 -6.955 -0.952 -5.887 1.00 0.00 H new ATOM 0 HB3 ASN W 23 -8.432 -0.010 -5.869 1.00 0.00 H new ATOM 0 HD21 ASN W 23 -5.320 2.159 -6.269 1.00 0.00 H new ATOM 0 HD22 ASN W 23 -5.810 0.639 -7.023 1.00 0.00 H new ATOM 352 N ARG W 24 -8.678 -3.055 -3.626 1.00 0.00 N ATOM 353 CA ARG W 24 -9.654 -4.140 -3.679 1.00 0.00 C ATOM 354 C ARG W 24 -10.906 -3.771 -2.886 1.00 0.00 C ATOM 355 O ARG W 24 -11.944 -3.441 -3.452 1.00 0.00 O ATOM 356 CB ARG W 24 -9.093 -5.458 -3.135 1.00 0.00 C ATOM 357 CG ARG W 24 -10.112 -6.591 -3.209 1.00 0.00 C ATOM 358 CD ARG W 24 -9.610 -7.884 -2.590 1.00 0.00 C ATOM 359 NE ARG W 24 -10.659 -8.905 -2.581 1.00 0.00 N ATOM 360 CZ ARG W 24 -10.513 -10.131 -2.087 1.00 0.00 C ATOM 361 NH1 ARG W 24 -9.331 -10.533 -1.640 1.00 0.00 N ATOM 362 NH2 ARG W 24 -11.552 -10.960 -2.063 1.00 0.00 N ATOM 0 H ARG W 24 -7.784 -3.313 -3.209 1.00 0.00 H new ATOM 0 HA ARG W 24 -9.902 -4.284 -4.731 1.00 0.00 H new ATOM 0 HB2 ARG W 24 -8.203 -5.734 -3.701 1.00 0.00 H new ATOM 0 HB3 ARG W 24 -8.781 -5.319 -2.100 1.00 0.00 H new ATOM 0 HG2 ARG W 24 -11.026 -6.283 -2.702 1.00 0.00 H new ATOM 0 HG3 ARG W 24 -10.371 -6.771 -4.252 1.00 0.00 H new ATOM 0 HD2 ARG W 24 -8.748 -8.248 -3.149 1.00 0.00 H new ATOM 0 HD3 ARG W 24 -9.272 -7.696 -1.571 1.00 0.00 H new ATOM 0 HE ARG W 24 -11.564 -8.659 -2.981 1.00 0.00 H new ATOM 0 HH11 ARG W 24 -8.531 -9.901 -1.675 1.00 0.00 H new ATOM 0 HH12 ARG W 24 -9.222 -11.474 -1.262 1.00 0.00 H new ATOM 0 HH21 ARG W 24 -12.456 -10.655 -2.423 1.00 0.00 H new ATOM 0 HH22 ARG W 24 -11.445 -11.901 -1.685 1.00 0.00 H new ATOM 376 N THR W 25 -10.784 -3.836 -1.563 1.00 0.00 N ATOM 377 CA THR W 25 -11.878 -3.515 -0.659 1.00 0.00 C ATOM 378 C THR W 25 -11.686 -2.124 -0.054 1.00 0.00 C ATOM 379 O THR W 25 -12.416 -1.726 0.853 1.00 0.00 O ATOM 380 CB THR W 25 -11.985 -4.567 0.462 1.00 0.00 C ATOM 381 OG1 THR W 25 -13.008 -4.219 1.407 1.00 0.00 O ATOM 382 CG2 THR W 25 -10.659 -4.687 1.160 1.00 0.00 C ATOM 0 H THR W 25 -9.924 -4.113 -1.090 1.00 0.00 H new ATOM 0 HA THR W 25 -12.804 -3.522 -1.234 1.00 0.00 H new ATOM 0 HB THR W 25 -12.255 -5.524 0.015 1.00 0.00 H new ATOM 0 HG1 THR W 25 -13.023 -3.247 1.530 1.00 0.00 H new ATOM 0 HG21 THR W 25 -10.732 -5.431 1.954 1.00 0.00 H new ATOM 0 HG22 THR W 25 -9.897 -4.994 0.444 1.00 0.00 H new ATOM 0 HG23 THR W 25 -10.385 -3.723 1.590 1.00 0.00 H new ATOM 390 N LEU W 26 -10.709 -1.389 -0.589 1.00 0.00 N ATOM 391 CA LEU W 26 -10.247 -0.136 0.006 1.00 0.00 C ATOM 392 C LEU W 26 -9.590 -0.414 1.354 1.00 0.00 C ATOM 393 O LEU W 26 -10.086 -0.037 2.416 1.00 0.00 O ATOM 394 CB LEU W 26 -11.372 0.897 0.134 1.00 0.00 C ATOM 395 CG LEU W 26 -11.850 1.498 -1.190 1.00 0.00 C ATOM 396 CD1 LEU W 26 -12.984 2.482 -0.952 1.00 0.00 C ATOM 397 CD2 LEU W 26 -10.696 2.180 -1.908 1.00 0.00 C ATOM 0 H LEU W 26 -10.218 -1.646 -1.445 1.00 0.00 H new ATOM 0 HA LEU W 26 -9.507 0.301 -0.664 1.00 0.00 H new ATOM 0 HB2 LEU W 26 -12.221 0.428 0.631 1.00 0.00 H new ATOM 0 HB3 LEU W 26 -11.031 1.705 0.781 1.00 0.00 H new ATOM 0 HG LEU W 26 -12.223 0.691 -1.821 1.00 0.00 H new ATOM 0 HD11 LEU W 26 -13.310 2.899 -1.905 1.00 0.00 H new ATOM 0 HD12 LEU W 26 -13.819 1.967 -0.476 1.00 0.00 H new ATOM 0 HD13 LEU W 26 -12.637 3.287 -0.304 1.00 0.00 H new ATOM 0 HD21 LEU W 26 -11.051 2.603 -2.848 1.00 0.00 H new ATOM 0 HD22 LEU W 26 -10.296 2.976 -1.280 1.00 0.00 H new ATOM 0 HD23 LEU W 26 -9.912 1.451 -2.111 1.00 0.00 H new ATOM 409 N GLU W 27 -8.462 -1.094 1.269 1.00 0.00 N ATOM 410 CA GLU W 27 -7.690 -1.504 2.424 1.00 0.00 C ATOM 411 C GLU W 27 -6.296 -0.888 2.321 1.00 0.00 C ATOM 412 O GLU W 27 -5.938 -0.315 1.292 1.00 0.00 O ATOM 413 CB GLU W 27 -7.597 -3.044 2.444 1.00 0.00 C ATOM 414 CG GLU W 27 -6.778 -3.637 3.580 1.00 0.00 C ATOM 415 CD GLU W 27 -7.227 -3.170 4.951 1.00 0.00 C ATOM 416 OE1 GLU W 27 -8.239 -3.689 5.460 1.00 0.00 O ATOM 417 OE2 GLU W 27 -6.554 -2.293 5.531 1.00 0.00 O ATOM 0 H GLU W 27 -8.051 -1.381 0.381 1.00 0.00 H new ATOM 0 HA GLU W 27 -8.166 -1.167 3.345 1.00 0.00 H new ATOM 0 HB2 GLU W 27 -8.607 -3.451 2.497 1.00 0.00 H new ATOM 0 HB3 GLU W 27 -7.169 -3.377 1.499 1.00 0.00 H new ATOM 0 HG2 GLU W 27 -6.842 -4.724 3.535 1.00 0.00 H new ATOM 0 HG3 GLU W 27 -5.730 -3.373 3.439 1.00 0.00 H new ATOM 424 N SER W 28 -5.528 -0.976 3.376 1.00 0.00 N ATOM 425 CA SER W 28 -4.129 -0.636 3.314 1.00 0.00 C ATOM 426 C SER W 28 -3.284 -1.872 3.572 1.00 0.00 C ATOM 427 O SER W 28 -3.706 -2.797 4.263 1.00 0.00 O ATOM 428 CB SER W 28 -3.808 0.470 4.308 1.00 0.00 C ATOM 429 OG SER W 28 -4.088 1.749 3.757 1.00 0.00 O ATOM 0 H SER W 28 -5.850 -1.282 4.294 1.00 0.00 H new ATOM 0 HA SER W 28 -3.894 -0.265 2.316 1.00 0.00 H new ATOM 0 HB2 SER W 28 -4.391 0.327 5.217 1.00 0.00 H new ATOM 0 HB3 SER W 28 -2.757 0.415 4.592 1.00 0.00 H new ATOM 0 HG SER W 28 -4.353 1.650 2.819 1.00 0.00 H new ATOM 435 N THR W 29 -2.087 -1.881 3.023 1.00 0.00 N ATOM 436 CA THR W 29 -1.181 -3.000 3.181 1.00 0.00 C ATOM 437 C THR W 29 0.222 -2.499 3.402 1.00 0.00 C ATOM 438 O THR W 29 0.792 -1.819 2.555 1.00 0.00 O ATOM 439 CB THR W 29 -1.218 -3.922 1.949 1.00 0.00 C ATOM 440 OG1 THR W 29 -1.383 -3.159 0.751 1.00 0.00 O ATOM 441 CG2 THR W 29 -2.354 -4.890 2.075 1.00 0.00 C ATOM 0 H THR W 29 -1.716 -1.117 2.458 1.00 0.00 H new ATOM 0 HA THR W 29 -1.502 -3.576 4.049 1.00 0.00 H new ATOM 0 HB THR W 29 -0.273 -4.463 1.897 1.00 0.00 H new ATOM 0 HG1 THR W 29 -1.342 -2.203 0.964 1.00 0.00 H new ATOM 0 HG21 THR W 29 -2.376 -5.541 1.201 1.00 0.00 H new ATOM 0 HG22 THR W 29 -2.220 -5.493 2.973 1.00 0.00 H new ATOM 0 HG23 THR W 29 -3.293 -4.342 2.143 1.00 0.00 H new ATOM 449 N TRP W 30 0.763 -2.823 4.558 1.00 0.00 N ATOM 450 CA TRP W 30 2.072 -2.309 4.937 1.00 0.00 C ATOM 451 C TRP W 30 3.129 -2.938 4.063 1.00 0.00 C ATOM 452 O TRP W 30 3.941 -2.249 3.454 1.00 0.00 O ATOM 453 CB TRP W 30 2.384 -2.547 6.424 1.00 0.00 C ATOM 454 CG TRP W 30 2.239 -1.299 7.239 1.00 0.00 C ATOM 455 CD1 TRP W 30 1.291 -1.038 8.183 1.00 0.00 C ATOM 456 CD2 TRP W 30 3.060 -0.127 7.152 1.00 0.00 C ATOM 457 NE1 TRP W 30 1.465 0.230 8.684 1.00 0.00 N ATOM 458 CE2 TRP W 30 2.542 0.812 8.063 1.00 0.00 C ATOM 459 CE3 TRP W 30 4.178 0.220 6.383 1.00 0.00 C ATOM 460 CZ2 TRP W 30 3.107 2.080 8.224 1.00 0.00 C ATOM 461 CZ3 TRP W 30 4.740 1.473 6.551 1.00 0.00 C ATOM 462 CH2 TRP W 30 4.196 2.391 7.459 1.00 0.00 C ATOM 0 H TRP W 30 0.326 -3.433 5.248 1.00 0.00 H new ATOM 0 HA TRP W 30 2.067 -1.229 4.788 1.00 0.00 H new ATOM 0 HB2 TRP W 30 1.716 -3.314 6.815 1.00 0.00 H new ATOM 0 HB3 TRP W 30 3.400 -2.928 6.524 1.00 0.00 H new ATOM 0 HD1 TRP W 30 0.518 -1.726 8.492 1.00 0.00 H new ATOM 0 HE1 TRP W 30 0.887 0.668 9.401 1.00 0.00 H new ATOM 0 HE3 TRP W 30 4.594 -0.478 5.672 1.00 0.00 H new ATOM 0 HZ2 TRP W 30 2.698 2.789 8.928 1.00 0.00 H new ATOM 0 HZ3 TRP W 30 5.611 1.747 5.974 1.00 0.00 H new ATOM 0 HH2 TRP W 30 4.648 3.367 7.557 1.00 0.00 H new ATOM 473 N GLU W 31 3.125 -4.247 4.030 1.00 0.00 N ATOM 474 CA GLU W 31 3.939 -4.971 3.091 1.00 0.00 C ATOM 475 C GLU W 31 3.085 -5.626 2.028 1.00 0.00 C ATOM 476 O GLU W 31 1.876 -5.397 1.951 1.00 0.00 O ATOM 477 CB GLU W 31 4.782 -6.010 3.798 1.00 0.00 C ATOM 478 CG GLU W 31 6.012 -5.427 4.439 1.00 0.00 C ATOM 479 CD GLU W 31 6.970 -6.505 4.906 1.00 0.00 C ATOM 480 OE1 GLU W 31 6.569 -7.335 5.749 1.00 0.00 O ATOM 481 OE2 GLU W 31 8.126 -6.538 4.432 1.00 0.00 O ATOM 0 H GLU W 31 2.563 -4.834 4.647 1.00 0.00 H new ATOM 0 HA GLU W 31 4.604 -4.256 2.607 1.00 0.00 H new ATOM 0 HB2 GLU W 31 4.179 -6.502 4.561 1.00 0.00 H new ATOM 0 HB3 GLU W 31 5.080 -6.777 3.083 1.00 0.00 H new ATOM 0 HG2 GLU W 31 6.518 -4.775 3.727 1.00 0.00 H new ATOM 0 HG3 GLU W 31 5.721 -4.808 5.287 1.00 0.00 H new ATOM 488 N LYS W 32 3.742 -6.429 1.208 1.00 0.00 N ATOM 489 CA LYS W 32 3.092 -7.253 0.209 1.00 0.00 C ATOM 490 C LYS W 32 1.859 -7.968 0.769 1.00 0.00 C ATOM 491 O LYS W 32 1.936 -8.681 1.775 1.00 0.00 O ATOM 492 CB LYS W 32 4.100 -8.279 -0.308 1.00 0.00 C ATOM 493 CG LYS W 32 4.786 -9.050 0.813 1.00 0.00 C ATOM 494 CD LYS W 32 5.725 -10.118 0.287 1.00 0.00 C ATOM 495 CE LYS W 32 6.284 -10.956 1.421 1.00 0.00 C ATOM 496 NZ LYS W 32 7.029 -12.137 0.921 1.00 0.00 N ATOM 0 H LYS W 32 4.757 -6.527 1.220 1.00 0.00 H new ATOM 0 HA LYS W 32 2.750 -6.609 -0.601 1.00 0.00 H new ATOM 0 HB2 LYS W 32 3.590 -8.982 -0.967 1.00 0.00 H new ATOM 0 HB3 LYS W 32 4.855 -7.770 -0.907 1.00 0.00 H new ATOM 0 HG2 LYS W 32 5.345 -8.355 1.440 1.00 0.00 H new ATOM 0 HG3 LYS W 32 4.030 -9.514 1.447 1.00 0.00 H new ATOM 0 HD2 LYS W 32 5.194 -10.759 -0.417 1.00 0.00 H new ATOM 0 HD3 LYS W 32 6.543 -9.650 -0.262 1.00 0.00 H new ATOM 0 HE2 LYS W 32 6.945 -10.343 2.034 1.00 0.00 H new ATOM 0 HE3 LYS W 32 5.468 -11.287 2.064 1.00 0.00 H new ATOM 0 HZ1 LYS W 32 7.013 -12.888 1.641 1.00 0.00 H new ATOM 0 HZ2 LYS W 32 6.583 -12.485 0.048 1.00 0.00 H new ATOM 0 HZ3 LYS W 32 8.014 -11.868 0.723 1.00 0.00 H new ATOM 510 N PRO W 33 0.695 -7.737 0.144 1.00 0.00 N ATOM 511 CA PRO W 33 -0.533 -8.489 0.420 1.00 0.00 C ATOM 512 C PRO W 33 -0.320 -10.001 0.328 1.00 0.00 C ATOM 513 O PRO W 33 0.681 -10.463 -0.215 1.00 0.00 O ATOM 514 CB PRO W 33 -1.496 -8.031 -0.686 1.00 0.00 C ATOM 515 CG PRO W 33 -0.682 -7.218 -1.630 1.00 0.00 C ATOM 516 CD PRO W 33 0.472 -6.685 -0.845 1.00 0.00 C ATOM 0 HA PRO W 33 -0.898 -8.304 1.430 1.00 0.00 H new ATOM 0 HB2 PRO W 33 -1.942 -8.886 -1.193 1.00 0.00 H new ATOM 0 HB3 PRO W 33 -2.315 -7.443 -0.271 1.00 0.00 H new ATOM 0 HG2 PRO W 33 -0.335 -7.826 -2.466 1.00 0.00 H new ATOM 0 HG3 PRO W 33 -1.273 -6.405 -2.051 1.00 0.00 H new ATOM 0 HD2 PRO W 33 1.349 -6.525 -1.472 1.00 0.00 H new ATOM 0 HD3 PRO W 33 0.237 -5.730 -0.375 1.00 0.00 H new ATOM 524 N GLN W 34 -1.291 -10.763 0.818 1.00 0.00 N ATOM 525 CA GLN W 34 -1.181 -12.220 0.875 1.00 0.00 C ATOM 526 C GLN W 34 -1.137 -12.837 -0.524 1.00 0.00 C ATOM 527 O GLN W 34 -0.753 -13.994 -0.690 1.00 0.00 O ATOM 528 CB GLN W 34 -2.356 -12.808 1.657 1.00 0.00 C ATOM 529 CG GLN W 34 -2.580 -12.152 3.010 1.00 0.00 C ATOM 530 CD GLN W 34 -3.738 -12.762 3.778 1.00 0.00 C ATOM 531 OE1 GLN W 34 -3.925 -14.064 3.636 1.00 0.00 O flip ATOM 532 NE2 GLN W 34 -4.438 -12.073 4.515 1.00 0.00 N flip ATOM 0 H GLN W 34 -2.169 -10.395 1.184 1.00 0.00 H new ATOM 0 HA GLN W 34 -0.246 -12.459 1.382 1.00 0.00 H new ATOM 0 HB2 GLN W 34 -3.263 -12.709 1.061 1.00 0.00 H new ATOM 0 HB3 GLN W 34 -2.186 -13.874 1.804 1.00 0.00 H new ATOM 0 HG2 GLN W 34 -1.671 -12.238 3.605 1.00 0.00 H new ATOM 0 HG3 GLN W 34 -2.767 -11.088 2.866 1.00 0.00 H new ATOM 0 HE21 GLN W 34 -4.261 -11.072 4.597 1.00 0.00 H new ATOM 0 HE22 GLN W 34 -5.196 -12.502 5.045 1.00 0.00 H new ATOM 541 N GLU W 35 -1.554 -12.067 -1.525 1.00 0.00 N ATOM 542 CA GLU W 35 -1.517 -12.525 -2.910 1.00 0.00 C ATOM 543 C GLU W 35 -0.178 -12.185 -3.552 1.00 0.00 C ATOM 544 O GLU W 35 0.230 -12.806 -4.534 1.00 0.00 O ATOM 545 CB GLU W 35 -2.633 -11.866 -3.720 1.00 0.00 C ATOM 546 CG GLU W 35 -4.021 -12.030 -3.124 1.00 0.00 C ATOM 547 CD GLU W 35 -5.085 -11.375 -3.974 1.00 0.00 C ATOM 548 OE1 GLU W 35 -5.059 -10.132 -4.094 1.00 0.00 O ATOM 549 OE2 GLU W 35 -5.934 -12.096 -4.528 1.00 0.00 O ATOM 0 H GLU W 35 -1.921 -11.123 -1.403 1.00 0.00 H new ATOM 0 HA GLU W 35 -1.655 -13.606 -2.907 1.00 0.00 H new ATOM 0 HB2 GLU W 35 -2.416 -10.802 -3.817 1.00 0.00 H new ATOM 0 HB3 GLU W 35 -2.631 -12.285 -4.726 1.00 0.00 H new ATOM 0 HG2 GLU W 35 -4.246 -13.091 -3.016 1.00 0.00 H new ATOM 0 HG3 GLU W 35 -4.039 -11.597 -2.124 1.00 0.00 H new ATOM 556 N LEU W 36 0.497 -11.192 -2.997 1.00 0.00 N ATOM 557 CA LEU W 36 1.712 -10.672 -3.590 1.00 0.00 C ATOM 558 C LEU W 36 2.972 -11.312 -2.994 1.00 0.00 C ATOM 559 O LEU W 36 3.602 -10.750 -2.103 1.00 0.00 O ATOM 560 CB LEU W 36 1.737 -9.147 -3.441 1.00 0.00 C ATOM 561 CG LEU W 36 1.256 -8.370 -4.653 1.00 0.00 C ATOM 562 CD1 LEU W 36 1.229 -6.877 -4.370 1.00 0.00 C ATOM 563 CD2 LEU W 36 2.140 -8.673 -5.830 1.00 0.00 C ATOM 0 H LEU W 36 0.220 -10.729 -2.131 1.00 0.00 H new ATOM 0 HA LEU W 36 1.713 -10.931 -4.649 1.00 0.00 H new ATOM 0 HB2 LEU W 36 1.121 -8.872 -2.585 1.00 0.00 H new ATOM 0 HB3 LEU W 36 2.757 -8.837 -3.212 1.00 0.00 H new ATOM 0 HG LEU W 36 0.237 -8.679 -4.884 1.00 0.00 H new ATOM 0 HD11 LEU W 36 0.881 -6.345 -5.255 1.00 0.00 H new ATOM 0 HD12 LEU W 36 0.555 -6.677 -3.537 1.00 0.00 H new ATOM 0 HD13 LEU W 36 2.232 -6.537 -4.114 1.00 0.00 H new ATOM 0 HD21 LEU W 36 1.793 -8.114 -6.699 1.00 0.00 H new ATOM 0 HD22 LEU W 36 3.165 -8.384 -5.599 1.00 0.00 H new ATOM 0 HD23 LEU W 36 2.104 -9.741 -6.047 1.00 0.00 H new ATOM 575 N LYS W 37 3.290 -12.509 -3.489 1.00 0.00 N ATOM 576 CA LYS W 37 4.541 -13.210 -3.179 1.00 0.00 C ATOM 577 C LYS W 37 4.662 -13.576 -1.703 1.00 0.00 C ATOM 578 O LYS W 37 4.075 -14.601 -1.296 1.00 0.00 O ATOM 579 CB LYS W 37 5.750 -12.384 -3.625 1.00 0.00 C ATOM 580 CG LYS W 37 5.858 -12.250 -5.135 1.00 0.00 C ATOM 581 CD LYS W 37 5.887 -13.618 -5.804 1.00 0.00 C ATOM 582 CE LYS W 37 5.974 -13.506 -7.318 1.00 0.00 C ATOM 583 NZ LYS W 37 5.967 -14.843 -7.967 1.00 0.00 N ATOM 584 OXT LYS W 37 5.378 -12.875 -0.964 1.00 0.00 O ATOM 0 H LYS W 37 2.681 -13.026 -4.123 1.00 0.00 H new ATOM 0 HA LYS W 37 4.521 -14.145 -3.738 1.00 0.00 H new ATOM 0 HB2 LYS W 37 5.687 -11.390 -3.182 1.00 0.00 H new ATOM 0 HB3 LYS W 37 6.660 -12.846 -3.242 1.00 0.00 H new ATOM 0 HG2 LYS W 37 5.014 -11.674 -5.514 1.00 0.00 H new ATOM 0 HG3 LYS W 37 6.762 -11.697 -5.391 1.00 0.00 H new ATOM 0 HD2 LYS W 37 6.740 -14.186 -5.432 1.00 0.00 H new ATOM 0 HD3 LYS W 37 4.990 -14.175 -5.532 1.00 0.00 H new ATOM 0 HE2 LYS W 37 5.135 -12.917 -7.689 1.00 0.00 H new ATOM 0 HE3 LYS W 37 6.884 -12.973 -7.592 1.00 0.00 H new ATOM 0 HZ1 LYS W 37 6.028 -14.728 -8.999 1.00 0.00 H new ATOM 0 HZ2 LYS W 37 6.782 -15.396 -7.632 1.00 0.00 H new ATOM 0 HZ3 LYS W 37 5.087 -15.342 -7.725 1.00 0.00 H new TER 598 LYS W 37 ATOM 599 N GLY P 101 -0.005 18.106 -8.451 1.00 0.00 N ATOM 600 CA GLY P 101 1.281 17.561 -7.968 1.00 0.00 C ATOM 601 C GLY P 101 1.151 16.107 -7.583 1.00 0.00 C ATOM 602 O GLY P 101 0.209 15.436 -8.006 1.00 0.00 O ATOM 0 HA2 GLY P 101 2.038 17.667 -8.745 1.00 0.00 H new ATOM 0 HA3 GLY P 101 1.623 18.138 -7.109 1.00 0.00 H new ATOM 608 N PRO P 102 2.075 15.582 -6.778 1.00 0.00 N ATOM 609 CA PRO P 102 1.988 14.209 -6.293 1.00 0.00 C ATOM 610 C PRO P 102 0.976 14.086 -5.158 1.00 0.00 C ATOM 611 O PRO P 102 0.776 15.032 -4.392 1.00 0.00 O ATOM 612 CB PRO P 102 3.407 13.930 -5.793 1.00 0.00 C ATOM 613 CG PRO P 102 3.927 15.263 -5.374 1.00 0.00 C ATOM 614 CD PRO P 102 3.280 16.275 -6.285 1.00 0.00 C ATOM 0 HA PRO P 102 1.653 13.507 -7.057 1.00 0.00 H new ATOM 0 HB2 PRO P 102 3.403 13.227 -4.960 1.00 0.00 H new ATOM 0 HB3 PRO P 102 4.025 13.492 -6.577 1.00 0.00 H new ATOM 0 HG2 PRO P 102 3.682 15.466 -4.331 1.00 0.00 H new ATOM 0 HG3 PRO P 102 5.013 15.301 -5.459 1.00 0.00 H new ATOM 0 HD2 PRO P 102 3.025 17.190 -5.750 1.00 0.00 H new ATOM 0 HD3 PRO P 102 3.942 16.558 -7.103 1.00 0.00 H new ATOM 622 N PRO P 103 0.310 12.933 -5.043 1.00 0.00 N ATOM 623 CA PRO P 103 -0.668 12.701 -3.981 1.00 0.00 C ATOM 624 C PRO P 103 -0.004 12.390 -2.649 1.00 0.00 C ATOM 625 O PRO P 103 1.077 11.799 -2.607 1.00 0.00 O ATOM 626 CB PRO P 103 -1.427 11.469 -4.468 1.00 0.00 C ATOM 627 CG PRO P 103 -0.455 10.737 -5.331 1.00 0.00 C ATOM 628 CD PRO P 103 0.449 11.772 -5.942 1.00 0.00 C ATOM 0 HA PRO P 103 -1.293 13.577 -3.807 1.00 0.00 H new ATOM 0 HB2 PRO P 103 -1.756 10.852 -3.632 1.00 0.00 H new ATOM 0 HB3 PRO P 103 -2.319 11.750 -5.028 1.00 0.00 H new ATOM 0 HG2 PRO P 103 0.119 10.020 -4.744 1.00 0.00 H new ATOM 0 HG3 PRO P 103 -0.974 10.172 -6.105 1.00 0.00 H new ATOM 0 HD2 PRO P 103 1.481 11.424 -5.990 1.00 0.00 H new ATOM 0 HD3 PRO P 103 0.147 12.016 -6.961 1.00 0.00 H new ATOM 636 N LEU P 104 -0.639 12.793 -1.556 1.00 0.00 N ATOM 637 CA LEU P 104 -0.201 12.345 -0.250 1.00 0.00 C ATOM 638 C LEU P 104 -0.716 10.935 -0.019 1.00 0.00 C ATOM 639 O LEU P 104 -1.806 10.580 -0.472 1.00 0.00 O ATOM 640 CB LEU P 104 -0.696 13.280 0.867 1.00 0.00 C ATOM 641 CG LEU P 104 0.051 14.614 1.008 1.00 0.00 C ATOM 642 CD1 LEU P 104 -0.229 15.536 -0.168 1.00 0.00 C ATOM 643 CD2 LEU P 104 -0.325 15.296 2.312 1.00 0.00 C ATOM 0 H LEU P 104 -1.445 13.418 -1.551 1.00 0.00 H new ATOM 0 HA LEU P 104 0.889 12.358 -0.223 1.00 0.00 H new ATOM 0 HB2 LEU P 104 -1.751 13.493 0.694 1.00 0.00 H new ATOM 0 HB3 LEU P 104 -0.630 12.747 1.816 1.00 0.00 H new ATOM 0 HG LEU P 104 1.119 14.397 1.016 1.00 0.00 H new ATOM 0 HD11 LEU P 104 0.316 16.471 -0.035 1.00 0.00 H new ATOM 0 HD12 LEU P 104 0.094 15.056 -1.092 1.00 0.00 H new ATOM 0 HD13 LEU P 104 -1.298 15.743 -0.221 1.00 0.00 H new ATOM 0 HD21 LEU P 104 0.213 16.240 2.397 1.00 0.00 H new ATOM 0 HD22 LEU P 104 -1.398 15.487 2.326 1.00 0.00 H new ATOM 0 HD23 LEU P 104 -0.060 14.651 3.150 1.00 0.00 H new ATOM 655 N ILE P 105 0.062 10.134 0.672 1.00 0.00 N ATOM 656 CA ILE P 105 -0.334 8.778 0.974 1.00 0.00 C ATOM 657 C ILE P 105 -1.271 8.746 2.170 1.00 0.00 C ATOM 658 O ILE P 105 -1.186 9.599 3.060 1.00 0.00 O ATOM 659 CB ILE P 105 0.901 7.859 1.196 1.00 0.00 C ATOM 660 CG1 ILE P 105 2.039 8.360 0.303 1.00 0.00 C ATOM 661 CG2 ILE P 105 0.556 6.423 0.857 1.00 0.00 C ATOM 662 CD1 ILE P 105 3.274 7.503 0.322 1.00 0.00 C ATOM 0 H ILE P 105 0.977 10.400 1.037 1.00 0.00 H new ATOM 0 HA ILE P 105 -0.874 8.387 0.112 1.00 0.00 H new ATOM 0 HB ILE P 105 1.207 7.892 2.242 1.00 0.00 H new ATOM 0 HG12 ILE P 105 1.676 8.428 -0.722 1.00 0.00 H new ATOM 0 HG13 ILE P 105 2.309 9.370 0.613 1.00 0.00 H new ATOM 0 HG21 ILE P 105 1.430 5.791 1.017 1.00 0.00 H new ATOM 0 HG22 ILE P 105 -0.259 6.084 1.496 1.00 0.00 H new ATOM 0 HG23 ILE P 105 0.249 6.359 -0.187 1.00 0.00 H new ATOM 0 HD11 ILE P 105 4.026 7.934 -0.339 1.00 0.00 H new ATOM 0 HD12 ILE P 105 3.668 7.455 1.337 1.00 0.00 H new ATOM 0 HD13 ILE P 105 3.025 6.498 -0.019 1.00 0.00 H new ATOM 674 N PRO P 106 -2.184 7.779 2.197 1.00 0.00 N ATOM 675 CA PRO P 106 -2.908 7.440 3.408 1.00 0.00 C ATOM 676 C PRO P 106 -1.944 6.706 4.312 1.00 0.00 C ATOM 677 O PRO P 106 -1.020 6.085 3.811 1.00 0.00 O ATOM 678 CB PRO P 106 -3.993 6.459 2.923 1.00 0.00 C ATOM 679 CG PRO P 106 -4.009 6.575 1.437 1.00 0.00 C ATOM 680 CD PRO P 106 -2.624 6.980 1.045 1.00 0.00 C ATOM 0 HA PRO P 106 -3.325 8.296 3.939 1.00 0.00 H new ATOM 0 HB2 PRO P 106 -3.765 5.439 3.233 1.00 0.00 H new ATOM 0 HB3 PRO P 106 -4.966 6.711 3.346 1.00 0.00 H new ATOM 0 HG2 PRO P 106 -4.285 5.628 0.974 1.00 0.00 H new ATOM 0 HG3 PRO P 106 -4.740 7.315 1.110 1.00 0.00 H new ATOM 0 HD2 PRO P 106 -1.980 6.116 0.882 1.00 0.00 H new ATOM 0 HD3 PRO P 106 -2.618 7.561 0.123 1.00 0.00 H new ATOM 688 N PRO P 107 -2.048 6.793 5.634 1.00 0.00 N ATOM 689 CA PRO P 107 -1.156 6.009 6.458 1.00 0.00 C ATOM 690 C PRO P 107 -1.630 4.566 6.492 1.00 0.00 C ATOM 691 O PRO P 107 -2.838 4.311 6.501 1.00 0.00 O ATOM 692 CB PRO P 107 -1.287 6.654 7.851 1.00 0.00 C ATOM 693 CG PRO P 107 -2.184 7.848 7.680 1.00 0.00 C ATOM 694 CD PRO P 107 -2.955 7.633 6.409 1.00 0.00 C ATOM 0 HA PRO P 107 -0.128 5.998 6.097 1.00 0.00 H new ATOM 0 HB2 PRO P 107 -1.710 5.950 8.568 1.00 0.00 H new ATOM 0 HB3 PRO P 107 -0.311 6.952 8.235 1.00 0.00 H new ATOM 0 HG2 PRO P 107 -2.859 7.949 8.530 1.00 0.00 H new ATOM 0 HG3 PRO P 107 -1.599 8.766 7.627 1.00 0.00 H new ATOM 0 HD2 PRO P 107 -3.910 7.140 6.591 1.00 0.00 H new ATOM 0 HD3 PRO P 107 -3.173 8.573 5.901 1.00 0.00 H new ATOM 702 N PRO P 108 -0.714 3.596 6.505 1.00 0.00 N ATOM 703 CA PRO P 108 -1.091 2.205 6.669 1.00 0.00 C ATOM 704 C PRO P 108 -1.330 1.853 8.134 1.00 0.00 C ATOM 705 O PRO P 108 -0.708 2.429 9.031 1.00 0.00 O ATOM 706 CB PRO P 108 0.081 1.425 6.071 1.00 0.00 C ATOM 707 CG PRO P 108 1.114 2.441 5.692 1.00 0.00 C ATOM 708 CD PRO P 108 0.743 3.739 6.328 1.00 0.00 C ATOM 0 HA PRO P 108 -2.033 1.968 6.175 1.00 0.00 H new ATOM 0 HB2 PRO P 108 0.482 0.713 6.792 1.00 0.00 H new ATOM 0 HB3 PRO P 108 -0.238 0.851 5.201 1.00 0.00 H new ATOM 0 HG2 PRO P 108 2.102 2.122 6.025 1.00 0.00 H new ATOM 0 HG3 PRO P 108 1.163 2.548 4.608 1.00 0.00 H new ATOM 0 HD2 PRO P 108 1.256 3.888 7.278 1.00 0.00 H new ATOM 0 HD3 PRO P 108 0.994 4.589 5.694 1.00 0.00 H new ATOM 716 N PRO P 109 -2.239 0.912 8.384 1.00 0.00 N ATOM 717 CA PRO P 109 -2.531 0.421 9.731 1.00 0.00 C ATOM 718 C PRO P 109 -1.454 -0.532 10.243 1.00 0.00 C ATOM 719 O PRO P 109 -1.550 -1.748 9.987 1.00 0.00 O ATOM 720 CB PRO P 109 -3.858 -0.322 9.549 1.00 0.00 C ATOM 721 CG PRO P 109 -3.895 -0.715 8.106 1.00 0.00 C ATOM 722 CD PRO P 109 -3.099 0.308 7.365 1.00 0.00 C ATOM 723 OXT PRO P 109 -0.505 -0.054 10.903 1.00 0.00 O ATOM 0 HA PRO P 109 -2.571 1.227 10.464 1.00 0.00 H new ATOM 0 HB2 PRO P 109 -3.911 -1.197 10.197 1.00 0.00 H new ATOM 0 HB3 PRO P 109 -4.704 0.316 9.805 1.00 0.00 H new ATOM 0 HG2 PRO P 109 -3.474 -1.710 7.965 1.00 0.00 H new ATOM 0 HG3 PRO P 109 -4.921 -0.748 7.739 1.00 0.00 H new ATOM 0 HD2 PRO P 109 -2.511 -0.147 6.568 1.00 0.00 H new ATOM 0 HD3 PRO P 109 -3.745 1.052 6.899 1.00 0.00 H new TER 731 PRO P 109