USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 348 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 : P 104 THR OG1 : rot 180:sc= 0.00993 USER MOD Single : W 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 3 THR OG1 : rot 180:sc=0.000486 USER MOD Single : W 6 SER OG : rot 100:sc= -0.199 USER MOD Single : W 9 THR OG1 : rot 180:sc= 0 USER MOD Single : W 11 TYR OH : rot 180:sc= 0 USER MOD Single : W 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 13 THR OG1 : rot 180:sc= 0 USER MOD Single : W 17 LYS NZ :NH3+ -129:sc= 0.354 (180deg=-3.27!) USER MOD Single : W 18 THR OG1 : rot 180:sc= 0 USER MOD Single : W 19 TYR OH : rot 143:sc= -1.02 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=-10!) USER MOD Single : W 23 ASN : amide:sc= 0.808 K(o=0.81,f=-0.073) USER MOD Single : W 25 THR OG1 : rot -44:sc= 0.355 USER MOD Single : W 28 SER OG : rot -140:sc= -0.288 USER MOD Single : W 29 THR OG1 : rot -99:sc= 0.453 USER MOD Single : W 32 LYS NZ :NH3+ 136:sc= 1.64 (180deg=1.11) USER MOD Single : W 34 GLN : amide:sc= -0.0175 X(o=-0.018,f=-0.018) USER MOD Single : W 37 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00768) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY W 1 -12.736 -20.282 -2.785 1.00 0.00 N ATOM 2 CA GLY W 1 -12.266 -21.159 -3.881 1.00 0.00 C ATOM 3 C GLY W 1 -10.829 -20.862 -4.265 1.00 0.00 C ATOM 4 O GLY W 1 -9.933 -21.666 -4.006 1.00 0.00 O ATOM 0 H1 GLY W 1 -13.722 -20.516 -2.552 1.00 0.00 H new ATOM 0 H2 GLY W 1 -12.138 -20.425 -1.946 1.00 0.00 H new ATOM 0 H3 GLY W 1 -12.678 -19.288 -3.086 1.00 0.00 H new ATOM 0 HA2 GLY W 1 -12.352 -22.201 -3.574 1.00 0.00 H new ATOM 0 HA3 GLY W 1 -12.909 -21.029 -4.752 1.00 0.00 H new ATOM 10 N ALA W 2 -10.610 -19.693 -4.862 1.00 0.00 N ATOM 11 CA ALA W 2 -9.281 -19.274 -5.280 1.00 0.00 C ATOM 12 C ALA W 2 -8.802 -18.120 -4.413 1.00 0.00 C ATOM 13 O ALA W 2 -9.606 -17.294 -3.969 1.00 0.00 O ATOM 14 CB ALA W 2 -9.290 -18.878 -6.753 1.00 0.00 C ATOM 0 H ALA W 2 -11.345 -19.016 -5.067 1.00 0.00 H new ATOM 0 HA ALA W 2 -8.591 -20.108 -5.156 1.00 0.00 H new ATOM 0 HB1 ALA W 2 -8.289 -18.567 -7.052 1.00 0.00 H new ATOM 0 HB2 ALA W 2 -9.601 -19.730 -7.357 1.00 0.00 H new ATOM 0 HB3 ALA W 2 -9.987 -18.053 -6.904 1.00 0.00 H new ATOM 20 N THR W 3 -7.500 -18.084 -4.161 1.00 0.00 N ATOM 21 CA THR W 3 -6.900 -17.069 -3.310 1.00 0.00 C ATOM 22 C THR W 3 -7.135 -15.660 -3.855 1.00 0.00 C ATOM 23 O THR W 3 -6.531 -15.259 -4.852 1.00 0.00 O ATOM 24 CB THR W 3 -5.381 -17.299 -3.164 1.00 0.00 C ATOM 25 OG1 THR W 3 -5.120 -18.682 -2.880 1.00 0.00 O ATOM 26 CG2 THR W 3 -4.820 -16.427 -2.049 1.00 0.00 C ATOM 0 H THR W 3 -6.833 -18.756 -4.540 1.00 0.00 H new ATOM 0 HA THR W 3 -7.381 -17.155 -2.336 1.00 0.00 H new ATOM 0 HB THR W 3 -4.894 -17.028 -4.101 1.00 0.00 H new ATOM 0 HG1 THR W 3 -4.154 -18.821 -2.790 1.00 0.00 H new ATOM 0 HG21 THR W 3 -3.748 -16.599 -1.957 1.00 0.00 H new ATOM 0 HG22 THR W 3 -5.000 -15.378 -2.282 1.00 0.00 H new ATOM 0 HG23 THR W 3 -5.310 -16.679 -1.109 1.00 0.00 H new ATOM 34 N ALA W 4 -8.033 -14.929 -3.213 1.00 0.00 N ATOM 35 CA ALA W 4 -8.216 -13.521 -3.505 1.00 0.00 C ATOM 36 C ALA W 4 -7.288 -12.721 -2.603 1.00 0.00 C ATOM 37 O ALA W 4 -7.300 -12.906 -1.382 1.00 0.00 O ATOM 38 CB ALA W 4 -9.671 -13.114 -3.301 1.00 0.00 C ATOM 0 H ALA W 4 -8.647 -15.292 -2.484 1.00 0.00 H new ATOM 0 HA ALA W 4 -7.971 -13.320 -4.548 1.00 0.00 H new ATOM 0 HB1 ALA W 4 -9.787 -12.054 -3.525 1.00 0.00 H new ATOM 0 HB2 ALA W 4 -10.309 -13.697 -3.965 1.00 0.00 H new ATOM 0 HB3 ALA W 4 -9.959 -13.300 -2.266 1.00 0.00 H new ATOM 44 N VAL W 5 -6.468 -11.861 -3.191 1.00 0.00 N ATOM 45 CA VAL W 5 -5.466 -11.137 -2.425 1.00 0.00 C ATOM 46 C VAL W 5 -6.083 -9.953 -1.695 1.00 0.00 C ATOM 47 O VAL W 5 -7.249 -9.613 -1.908 1.00 0.00 O ATOM 48 CB VAL W 5 -4.287 -10.659 -3.301 1.00 0.00 C ATOM 49 CG1 VAL W 5 -3.570 -11.849 -3.912 1.00 0.00 C ATOM 50 CG2 VAL W 5 -4.749 -9.694 -4.387 1.00 0.00 C ATOM 0 H VAL W 5 -6.477 -11.649 -4.189 1.00 0.00 H new ATOM 0 HA VAL W 5 -5.071 -11.841 -1.692 1.00 0.00 H new ATOM 0 HB VAL W 5 -3.591 -10.119 -2.659 1.00 0.00 H new ATOM 0 HG11 VAL W 5 -2.741 -11.498 -4.527 1.00 0.00 H new ATOM 0 HG12 VAL W 5 -3.187 -12.490 -3.118 1.00 0.00 H new ATOM 0 HG13 VAL W 5 -4.266 -12.415 -4.531 1.00 0.00 H new ATOM 0 HG21 VAL W 5 -3.892 -9.379 -4.983 1.00 0.00 H new ATOM 0 HG22 VAL W 5 -5.475 -10.191 -5.030 1.00 0.00 H new ATOM 0 HG23 VAL W 5 -5.210 -8.821 -3.926 1.00 0.00 H new ATOM 60 N SER W 6 -5.299 -9.338 -0.828 1.00 0.00 N ATOM 61 CA SER W 6 -5.785 -8.268 0.016 1.00 0.00 C ATOM 62 C SER W 6 -5.858 -6.954 -0.706 1.00 0.00 C ATOM 63 O SER W 6 -5.630 -6.861 -1.912 1.00 0.00 O ATOM 64 CB SER W 6 -4.903 -8.148 1.247 1.00 0.00 C ATOM 65 OG SER W 6 -4.842 -9.380 1.945 1.00 0.00 O ATOM 0 H SER W 6 -4.314 -9.566 -0.691 1.00 0.00 H new ATOM 0 HA SER W 6 -6.803 -8.520 0.314 1.00 0.00 H new ATOM 0 HB2 SER W 6 -3.899 -7.842 0.952 1.00 0.00 H new ATOM 0 HB3 SER W 6 -5.293 -7.371 1.905 1.00 0.00 H new ATOM 0 HG SER W 6 -4.008 -9.843 1.719 1.00 0.00 H new ATOM 71 N GLU W 7 -6.197 -5.938 0.054 1.00 0.00 N ATOM 72 CA GLU W 7 -6.283 -4.618 -0.469 1.00 0.00 C ATOM 73 C GLU W 7 -4.885 -4.068 -0.556 1.00 0.00 C ATOM 74 O GLU W 7 -4.194 -3.908 0.455 1.00 0.00 O ATOM 75 CB GLU W 7 -7.159 -3.748 0.425 1.00 0.00 C ATOM 76 CG GLU W 7 -8.564 -4.298 0.615 1.00 0.00 C ATOM 77 CD GLU W 7 -9.370 -3.483 1.596 1.00 0.00 C ATOM 78 OE1 GLU W 7 -9.893 -2.424 1.201 1.00 0.00 O ATOM 79 OE2 GLU W 7 -9.476 -3.891 2.771 1.00 0.00 O ATOM 0 H GLU W 7 -6.418 -6.015 1.047 1.00 0.00 H new ATOM 0 HA GLU W 7 -6.741 -4.627 -1.458 1.00 0.00 H new ATOM 0 HB2 GLU W 7 -6.682 -3.646 1.400 1.00 0.00 H new ATOM 0 HB3 GLU W 7 -7.223 -2.748 -0.004 1.00 0.00 H new ATOM 0 HG2 GLU W 7 -9.077 -4.317 -0.346 1.00 0.00 H new ATOM 0 HG3 GLU W 7 -8.504 -5.329 0.965 1.00 0.00 H new ATOM 86 N TRP W 8 -4.498 -3.745 -1.760 1.00 0.00 N ATOM 87 CA TRP W 8 -3.135 -3.342 -2.049 1.00 0.00 C ATOM 88 C TRP W 8 -3.148 -1.975 -2.706 1.00 0.00 C ATOM 89 O TRP W 8 -3.506 -1.825 -3.873 1.00 0.00 O ATOM 90 CB TRP W 8 -2.452 -4.330 -3.019 1.00 0.00 C ATOM 91 CG TRP W 8 -2.356 -5.752 -2.542 1.00 0.00 C ATOM 92 CD1 TRP W 8 -2.544 -6.878 -3.282 1.00 0.00 C ATOM 93 CD2 TRP W 8 -2.051 -6.193 -1.230 1.00 0.00 C ATOM 94 NE1 TRP W 8 -2.347 -7.996 -2.507 1.00 0.00 N ATOM 95 CE2 TRP W 8 -2.056 -7.598 -1.236 1.00 0.00 C ATOM 96 CE3 TRP W 8 -1.775 -5.534 -0.055 1.00 0.00 C ATOM 97 CZ2 TRP W 8 -1.788 -8.344 -0.091 1.00 0.00 C ATOM 98 CZ3 TRP W 8 -1.525 -6.270 1.072 1.00 0.00 C ATOM 99 CH2 TRP W 8 -1.532 -7.654 1.055 1.00 0.00 C ATOM 0 H TRP W 8 -5.113 -3.751 -2.573 1.00 0.00 H new ATOM 0 HA TRP W 8 -2.583 -3.324 -1.109 1.00 0.00 H new ATOM 0 HB2 TRP W 8 -2.997 -4.319 -3.963 1.00 0.00 H new ATOM 0 HB3 TRP W 8 -1.445 -3.968 -3.228 1.00 0.00 H new ATOM 0 HD1 TRP W 8 -2.810 -6.892 -4.329 1.00 0.00 H new ATOM 0 HE1 TRP W 8 -2.408 -8.962 -2.829 1.00 0.00 H new ATOM 0 HE3 TRP W 8 -1.756 -4.455 -0.022 1.00 0.00 H new ATOM 0 HZ2 TRP W 8 -1.783 -9.424 -0.111 1.00 0.00 H new ATOM 0 HZ3 TRP W 8 -1.317 -5.757 1.999 1.00 0.00 H new ATOM 0 HH2 TRP W 8 -1.331 -8.197 1.967 1.00 0.00 H new ATOM 110 N THR W 9 -2.784 -0.980 -1.910 1.00 0.00 N ATOM 111 CA THR W 9 -2.789 0.404 -2.346 1.00 0.00 C ATOM 112 C THR W 9 -1.370 0.888 -2.591 1.00 0.00 C ATOM 113 O THR W 9 -0.403 0.312 -2.090 1.00 0.00 O ATOM 114 CB THR W 9 -3.430 1.312 -1.283 1.00 0.00 C ATOM 115 OG1 THR W 9 -4.658 0.738 -0.820 1.00 0.00 O ATOM 116 CG2 THR W 9 -3.695 2.713 -1.813 1.00 0.00 C ATOM 0 H THR W 9 -2.478 -1.112 -0.946 1.00 0.00 H new ATOM 0 HA THR W 9 -3.367 0.454 -3.268 1.00 0.00 H new ATOM 0 HB THR W 9 -2.722 1.393 -0.458 1.00 0.00 H new ATOM 0 HG1 THR W 9 -5.057 1.323 -0.142 1.00 0.00 H new ATOM 0 HG21 THR W 9 -4.148 3.319 -1.028 1.00 0.00 H new ATOM 0 HG22 THR W 9 -2.755 3.168 -2.126 1.00 0.00 H new ATOM 0 HG23 THR W 9 -4.372 2.658 -2.665 1.00 0.00 H new ATOM 124 N GLU W 10 -1.268 1.949 -3.356 1.00 0.00 N ATOM 125 CA GLU W 10 -0.002 2.565 -3.675 1.00 0.00 C ATOM 126 C GLU W 10 0.077 3.936 -3.012 1.00 0.00 C ATOM 127 O GLU W 10 -0.842 4.749 -3.135 1.00 0.00 O ATOM 128 CB GLU W 10 0.152 2.674 -5.198 1.00 0.00 C ATOM 129 CG GLU W 10 -0.788 3.683 -5.852 1.00 0.00 C ATOM 130 CD GLU W 10 -0.726 3.662 -7.365 1.00 0.00 C ATOM 131 OE1 GLU W 10 0.380 3.512 -7.924 1.00 0.00 O ATOM 132 OE2 GLU W 10 -1.792 3.799 -8.006 1.00 0.00 O ATOM 0 H GLU W 10 -2.071 2.414 -3.779 1.00 0.00 H new ATOM 0 HA GLU W 10 0.816 1.952 -3.295 1.00 0.00 H new ATOM 0 HB2 GLU W 10 1.181 2.950 -5.429 1.00 0.00 H new ATOM 0 HB3 GLU W 10 -0.022 1.693 -5.640 1.00 0.00 H new ATOM 0 HG2 GLU W 10 -1.810 3.477 -5.534 1.00 0.00 H new ATOM 0 HG3 GLU W 10 -0.539 4.684 -5.498 1.00 0.00 H new ATOM 139 N TYR W 11 1.134 4.184 -2.268 1.00 0.00 N ATOM 140 CA TYR W 11 1.350 5.500 -1.696 1.00 0.00 C ATOM 141 C TYR W 11 2.727 6.013 -2.061 1.00 0.00 C ATOM 142 O TYR W 11 3.746 5.494 -1.603 1.00 0.00 O ATOM 143 CB TYR W 11 1.150 5.492 -0.176 1.00 0.00 C ATOM 144 CG TYR W 11 -0.302 5.634 0.235 1.00 0.00 C ATOM 145 CD1 TYR W 11 -0.895 6.886 0.320 1.00 0.00 C ATOM 146 CD2 TYR W 11 -1.087 4.523 0.504 1.00 0.00 C ATOM 147 CE1 TYR W 11 -2.222 7.025 0.645 1.00 0.00 C ATOM 148 CE2 TYR W 11 -2.417 4.655 0.843 1.00 0.00 C ATOM 149 CZ TYR W 11 -2.985 5.908 0.907 1.00 0.00 C ATOM 150 OH TYR W 11 -4.317 6.040 1.230 1.00 0.00 O ATOM 0 H TYR W 11 1.855 3.497 -2.045 1.00 0.00 H new ATOM 0 HA TYR W 11 0.606 6.177 -2.116 1.00 0.00 H new ATOM 0 HB2 TYR W 11 1.547 4.562 0.232 1.00 0.00 H new ATOM 0 HB3 TYR W 11 1.727 6.305 0.264 1.00 0.00 H new ATOM 0 HD1 TYR W 11 -0.302 7.768 0.127 1.00 0.00 H new ATOM 0 HD2 TYR W 11 -0.649 3.537 0.447 1.00 0.00 H new ATOM 0 HE1 TYR W 11 -2.667 8.008 0.695 1.00 0.00 H new ATOM 0 HE2 TYR W 11 -3.011 3.779 1.058 1.00 0.00 H new ATOM 0 HH TYR W 11 -4.706 5.154 1.383 1.00 0.00 H new ATOM 160 N LYS W 12 2.742 7.020 -2.917 1.00 0.00 N ATOM 161 CA LYS W 12 3.970 7.667 -3.317 1.00 0.00 C ATOM 162 C LYS W 12 4.303 8.768 -2.327 1.00 0.00 C ATOM 163 O LYS W 12 3.588 9.765 -2.223 1.00 0.00 O ATOM 164 CB LYS W 12 3.836 8.244 -4.725 1.00 0.00 C ATOM 165 CG LYS W 12 5.082 8.967 -5.198 1.00 0.00 C ATOM 166 CD LYS W 12 4.894 9.568 -6.579 1.00 0.00 C ATOM 167 CE LYS W 12 6.166 10.236 -7.066 1.00 0.00 C ATOM 168 NZ LYS W 12 6.042 10.711 -8.470 1.00 0.00 N ATOM 0 H LYS W 12 1.904 7.408 -3.351 1.00 0.00 H new ATOM 0 HA LYS W 12 4.775 6.932 -3.325 1.00 0.00 H new ATOM 0 HB2 LYS W 12 3.607 7.437 -5.421 1.00 0.00 H new ATOM 0 HB3 LYS W 12 2.993 8.934 -4.749 1.00 0.00 H new ATOM 0 HG2 LYS W 12 5.336 9.756 -4.490 1.00 0.00 H new ATOM 0 HG3 LYS W 12 5.921 8.272 -5.215 1.00 0.00 H new ATOM 0 HD2 LYS W 12 4.599 8.788 -7.281 1.00 0.00 H new ATOM 0 HD3 LYS W 12 4.084 10.297 -6.554 1.00 0.00 H new ATOM 0 HE2 LYS W 12 6.404 11.079 -6.417 1.00 0.00 H new ATOM 0 HE3 LYS W 12 6.996 9.533 -6.993 1.00 0.00 H new ATOM 0 HZ1 LYS W 12 6.932 11.161 -8.764 1.00 0.00 H new ATOM 0 HZ2 LYS W 12 5.840 9.903 -9.093 1.00 0.00 H new ATOM 0 HZ3 LYS W 12 5.267 11.401 -8.536 1.00 0.00 H new ATOM 182 N THR W 13 5.378 8.576 -1.592 1.00 0.00 N ATOM 183 CA THR W 13 5.752 9.501 -0.542 1.00 0.00 C ATOM 184 C THR W 13 6.586 10.649 -1.107 1.00 0.00 C ATOM 185 O THR W 13 6.846 10.699 -2.316 1.00 0.00 O ATOM 186 CB THR W 13 6.523 8.760 0.566 1.00 0.00 C ATOM 187 OG1 THR W 13 7.807 8.338 0.076 1.00 0.00 O ATOM 188 CG2 THR W 13 5.733 7.535 1.022 1.00 0.00 C ATOM 0 H THR W 13 6.011 7.784 -1.703 1.00 0.00 H new ATOM 0 HA THR W 13 4.845 9.924 -0.110 1.00 0.00 H new ATOM 0 HB THR W 13 6.661 9.439 1.408 1.00 0.00 H new ATOM 0 HG1 THR W 13 8.291 7.869 0.788 1.00 0.00 H new ATOM 0 HG21 THR W 13 6.286 7.017 1.806 1.00 0.00 H new ATOM 0 HG22 THR W 13 4.764 7.850 1.409 1.00 0.00 H new ATOM 0 HG23 THR W 13 5.585 6.862 0.177 1.00 0.00 H new ATOM 196 N ALA W 14 7.012 11.567 -0.243 1.00 0.00 N ATOM 197 CA ALA W 14 7.808 12.713 -0.674 1.00 0.00 C ATOM 198 C ALA W 14 9.149 12.257 -1.240 1.00 0.00 C ATOM 199 O ALA W 14 9.806 12.980 -1.990 1.00 0.00 O ATOM 200 CB ALA W 14 8.015 13.678 0.482 1.00 0.00 C ATOM 0 H ALA W 14 6.820 11.540 0.758 1.00 0.00 H new ATOM 0 HA ALA W 14 7.265 13.231 -1.464 1.00 0.00 H new ATOM 0 HB1 ALA W 14 8.610 14.527 0.145 1.00 0.00 H new ATOM 0 HB2 ALA W 14 7.048 14.032 0.838 1.00 0.00 H new ATOM 0 HB3 ALA W 14 8.536 13.168 1.292 1.00 0.00 H new ATOM 206 N ASP W 15 9.536 11.037 -0.888 1.00 0.00 N ATOM 207 CA ASP W 15 10.782 10.447 -1.365 1.00 0.00 C ATOM 208 C ASP W 15 10.623 9.895 -2.776 1.00 0.00 C ATOM 209 O ASP W 15 11.575 9.380 -3.360 1.00 0.00 O ATOM 210 CB ASP W 15 11.216 9.305 -0.445 1.00 0.00 C ATOM 211 CG ASP W 15 11.537 9.757 0.958 1.00 0.00 C ATOM 212 OD1 ASP W 15 10.600 9.896 1.766 1.00 0.00 O ATOM 213 OD2 ASP W 15 12.732 9.962 1.259 1.00 0.00 O ATOM 0 H ASP W 15 8.999 10.431 -0.267 1.00 0.00 H new ATOM 0 HA ASP W 15 11.536 11.234 -1.368 1.00 0.00 H new ATOM 0 HB2 ASP W 15 10.423 8.558 -0.406 1.00 0.00 H new ATOM 0 HB3 ASP W 15 12.093 8.817 -0.872 1.00 0.00 H new ATOM 218 N GLY W 16 9.409 9.969 -3.304 1.00 0.00 N ATOM 219 CA GLY W 16 9.129 9.396 -4.606 1.00 0.00 C ATOM 220 C GLY W 16 9.119 7.889 -4.552 1.00 0.00 C ATOM 221 O GLY W 16 9.284 7.212 -5.565 1.00 0.00 O ATOM 0 H GLY W 16 8.611 10.417 -2.853 1.00 0.00 H new ATOM 0 HA2 GLY W 16 8.164 9.755 -4.964 1.00 0.00 H new ATOM 0 HA3 GLY W 16 9.879 9.731 -5.322 1.00 0.00 H new ATOM 225 N LYS W 17 8.918 7.361 -3.356 1.00 0.00 N ATOM 226 CA LYS W 17 8.928 5.925 -3.153 1.00 0.00 C ATOM 227 C LYS W 17 7.506 5.390 -3.151 1.00 0.00 C ATOM 228 O LYS W 17 6.628 5.941 -2.489 1.00 0.00 O ATOM 229 CB LYS W 17 9.627 5.566 -1.834 1.00 0.00 C ATOM 230 CG LYS W 17 11.037 6.127 -1.709 1.00 0.00 C ATOM 231 CD LYS W 17 11.931 5.664 -2.850 1.00 0.00 C ATOM 232 CE LYS W 17 13.370 6.139 -2.672 1.00 0.00 C ATOM 233 NZ LYS W 17 13.471 7.620 -2.524 1.00 0.00 N ATOM 0 H LYS W 17 8.746 7.907 -2.512 1.00 0.00 H new ATOM 0 HA LYS W 17 9.482 5.466 -3.972 1.00 0.00 H new ATOM 0 HB2 LYS W 17 9.025 5.935 -1.003 1.00 0.00 H new ATOM 0 HB3 LYS W 17 9.669 4.481 -1.740 1.00 0.00 H new ATOM 0 HG2 LYS W 17 10.996 7.216 -1.698 1.00 0.00 H new ATOM 0 HG3 LYS W 17 11.470 5.815 -0.758 1.00 0.00 H new ATOM 0 HD2 LYS W 17 11.912 4.576 -2.908 1.00 0.00 H new ATOM 0 HD3 LYS W 17 11.538 6.040 -3.795 1.00 0.00 H new ATOM 0 HE2 LYS W 17 13.801 5.660 -1.793 1.00 0.00 H new ATOM 0 HE3 LYS W 17 13.962 5.822 -3.530 1.00 0.00 H new ATOM 0 HZ1 LYS W 17 14.177 7.988 -3.192 1.00 0.00 H new ATOM 0 HZ2 LYS W 17 12.547 8.053 -2.724 1.00 0.00 H new ATOM 0 HZ3 LYS W 17 13.759 7.853 -1.552 1.00 0.00 H new ATOM 247 N THR W 18 7.282 4.332 -3.910 1.00 0.00 N ATOM 248 CA THR W 18 5.980 3.693 -3.961 1.00 0.00 C ATOM 249 C THR W 18 5.903 2.581 -2.923 1.00 0.00 C ATOM 250 O THR W 18 6.376 1.469 -3.169 1.00 0.00 O ATOM 251 CB THR W 18 5.711 3.090 -5.357 1.00 0.00 C ATOM 252 OG1 THR W 18 5.943 4.075 -6.373 1.00 0.00 O ATOM 253 CG2 THR W 18 4.282 2.577 -5.467 1.00 0.00 C ATOM 0 H THR W 18 7.989 3.896 -4.502 1.00 0.00 H new ATOM 0 HA THR W 18 5.228 4.454 -3.751 1.00 0.00 H new ATOM 0 HB THR W 18 6.394 2.252 -5.497 1.00 0.00 H new ATOM 0 HG1 THR W 18 5.771 3.682 -7.254 1.00 0.00 H new ATOM 0 HG21 THR W 18 4.121 2.158 -6.460 1.00 0.00 H new ATOM 0 HG22 THR W 18 4.114 1.805 -4.716 1.00 0.00 H new ATOM 0 HG23 THR W 18 3.586 3.400 -5.303 1.00 0.00 H new ATOM 261 N TYR W 19 5.341 2.874 -1.757 1.00 0.00 N ATOM 262 CA TYR W 19 5.161 1.835 -0.762 1.00 0.00 C ATOM 263 C TYR W 19 3.749 1.274 -0.873 1.00 0.00 C ATOM 264 O TYR W 19 2.849 1.924 -1.421 1.00 0.00 O ATOM 265 CB TYR W 19 5.485 2.333 0.670 1.00 0.00 C ATOM 266 CG TYR W 19 4.388 3.118 1.394 1.00 0.00 C ATOM 267 CD1 TYR W 19 3.227 2.498 1.864 1.00 0.00 C ATOM 268 CD2 TYR W 19 4.524 4.486 1.633 1.00 0.00 C ATOM 269 CE1 TYR W 19 2.258 3.216 2.528 1.00 0.00 C ATOM 270 CE2 TYR W 19 3.556 5.200 2.304 1.00 0.00 C ATOM 271 CZ TYR W 19 2.426 4.560 2.746 1.00 0.00 C ATOM 272 OH TYR W 19 1.458 5.265 3.415 1.00 0.00 O ATOM 0 H TYR W 19 5.011 3.800 -1.485 1.00 0.00 H new ATOM 0 HA TYR W 19 5.872 1.033 -0.959 1.00 0.00 H new ATOM 0 HB2 TYR W 19 5.742 1.467 1.280 1.00 0.00 H new ATOM 0 HB3 TYR W 19 6.374 2.962 0.618 1.00 0.00 H new ATOM 0 HD1 TYR W 19 3.088 1.439 1.704 1.00 0.00 H new ATOM 0 HD2 TYR W 19 5.409 4.997 1.284 1.00 0.00 H new ATOM 0 HE1 TYR W 19 1.364 2.721 2.878 1.00 0.00 H new ATOM 0 HE2 TYR W 19 3.686 6.257 2.481 1.00 0.00 H new ATOM 0 HH TYR W 19 1.881 5.940 3.986 1.00 0.00 H new ATOM 282 N TYR W 20 3.562 0.076 -0.357 1.00 0.00 N ATOM 283 CA TYR W 20 2.292 -0.601 -0.428 1.00 0.00 C ATOM 284 C TYR W 20 1.671 -0.629 0.952 1.00 0.00 C ATOM 285 O TYR W 20 2.254 -1.147 1.895 1.00 0.00 O ATOM 286 CB TYR W 20 2.492 -2.038 -0.900 1.00 0.00 C ATOM 287 CG TYR W 20 2.922 -2.214 -2.343 1.00 0.00 C ATOM 288 CD1 TYR W 20 4.209 -1.897 -2.754 1.00 0.00 C ATOM 289 CD2 TYR W 20 2.044 -2.740 -3.282 1.00 0.00 C ATOM 290 CE1 TYR W 20 4.611 -2.096 -4.058 1.00 0.00 C ATOM 291 CE2 TYR W 20 2.434 -2.940 -4.590 1.00 0.00 C ATOM 292 CZ TYR W 20 3.721 -2.616 -4.974 1.00 0.00 C ATOM 293 OH TYR W 20 4.122 -2.826 -6.274 1.00 0.00 O ATOM 0 H TYR W 20 4.290 -0.453 0.123 1.00 0.00 H new ATOM 0 HA TYR W 20 1.645 -0.074 -1.129 1.00 0.00 H new ATOM 0 HB2 TYR W 20 3.239 -2.508 -0.260 1.00 0.00 H new ATOM 0 HB3 TYR W 20 1.558 -2.580 -0.752 1.00 0.00 H new ATOM 0 HD1 TYR W 20 4.908 -1.487 -2.040 1.00 0.00 H new ATOM 0 HD2 TYR W 20 1.039 -2.997 -2.983 1.00 0.00 H new ATOM 0 HE1 TYR W 20 5.617 -1.846 -4.360 1.00 0.00 H new ATOM 0 HE2 TYR W 20 1.738 -3.347 -5.309 1.00 0.00 H new ATOM 0 HH TYR W 20 3.377 -3.198 -6.790 1.00 0.00 H new ATOM 303 N TYR W 21 0.487 -0.099 1.089 1.00 0.00 N ATOM 304 CA TYR W 21 -0.135 -0.092 2.391 1.00 0.00 C ATOM 305 C TYR W 21 -1.408 -0.902 2.340 1.00 0.00 C ATOM 306 O TYR W 21 -2.321 -0.639 1.552 1.00 0.00 O ATOM 307 CB TYR W 21 -0.395 1.326 2.874 1.00 0.00 C ATOM 308 CG TYR W 21 -0.244 1.493 4.374 1.00 0.00 C ATOM 309 CD1 TYR W 21 -1.332 1.319 5.231 1.00 0.00 C ATOM 310 CD2 TYR W 21 0.987 1.855 4.941 1.00 0.00 C ATOM 311 CE1 TYR W 21 -1.196 1.506 6.595 1.00 0.00 C ATOM 312 CE2 TYR W 21 1.123 2.037 6.297 1.00 0.00 C ATOM 313 CZ TYR W 21 0.029 1.865 7.123 1.00 0.00 C ATOM 314 OH TYR W 21 0.156 2.048 8.481 1.00 0.00 O ATOM 0 H TYR W 21 -0.058 0.325 0.338 1.00 0.00 H new ATOM 0 HA TYR W 21 0.544 -0.548 3.111 1.00 0.00 H new ATOM 0 HB2 TYR W 21 0.293 2.005 2.370 1.00 0.00 H new ATOM 0 HB3 TYR W 21 -1.403 1.621 2.584 1.00 0.00 H new ATOM 0 HD1 TYR W 21 -2.291 1.035 4.824 1.00 0.00 H new ATOM 0 HD2 TYR W 21 1.845 1.993 4.300 1.00 0.00 H new ATOM 0 HE1 TYR W 21 -2.047 1.371 7.246 1.00 0.00 H new ATOM 0 HE2 TYR W 21 2.080 2.313 6.714 1.00 0.00 H new ATOM 0 HH TYR W 21 1.080 2.297 8.693 1.00 0.00 H new ATOM 324 N ASN W 22 -1.427 -1.903 3.180 1.00 0.00 N ATOM 325 CA ASN W 22 -2.412 -2.945 3.135 1.00 0.00 C ATOM 326 C ASN W 22 -3.592 -2.581 4.007 1.00 0.00 C ATOM 327 O ASN W 22 -3.470 -2.529 5.229 1.00 0.00 O ATOM 328 CB ASN W 22 -1.789 -4.245 3.646 1.00 0.00 C ATOM 329 CG ASN W 22 -0.346 -4.428 3.203 1.00 0.00 C ATOM 330 OD1 ASN W 22 0.054 -3.983 2.131 1.00 0.00 O ATOM 331 ND2 ASN W 22 0.444 -5.095 4.027 1.00 0.00 N ATOM 0 H ASN W 22 -0.744 -2.017 3.929 1.00 0.00 H new ATOM 0 HA ASN W 22 -2.754 -3.073 2.108 1.00 0.00 H new ATOM 0 HB2 ASN W 22 -1.833 -4.259 4.735 1.00 0.00 H new ATOM 0 HB3 ASN W 22 -2.381 -5.089 3.292 1.00 0.00 H new ATOM 0 HD21 ASN W 22 1.421 -5.254 3.780 1.00 0.00 H new ATOM 0 HD22 ASN W 22 0.077 -5.450 4.910 1.00 0.00 H new ATOM 338 N ASN W 23 -4.743 -2.354 3.408 1.00 0.00 N ATOM 339 CA ASN W 23 -5.937 -2.095 4.196 1.00 0.00 C ATOM 340 C ASN W 23 -6.440 -3.428 4.781 1.00 0.00 C ATOM 341 O ASN W 23 -7.483 -3.494 5.421 1.00 0.00 O ATOM 342 CB ASN W 23 -7.010 -1.422 3.327 1.00 0.00 C ATOM 343 CG ASN W 23 -8.166 -0.849 4.132 1.00 0.00 C ATOM 344 OD1 ASN W 23 -8.101 0.283 4.612 1.00 0.00 O ATOM 345 ND2 ASN W 23 -9.246 -1.604 4.259 1.00 0.00 N ATOM 0 H ASN W 23 -4.880 -2.343 2.397 1.00 0.00 H new ATOM 0 HA ASN W 23 -5.708 -1.414 5.015 1.00 0.00 H new ATOM 0 HB2 ASN W 23 -6.549 -0.622 2.747 1.00 0.00 H new ATOM 0 HB3 ASN W 23 -7.398 -2.149 2.614 1.00 0.00 H new ATOM 0 HD21 ASN W 23 -10.057 -1.252 4.767 1.00 0.00 H new ATOM 0 HD22 ASN W 23 -9.267 -2.538 3.849 1.00 0.00 H new ATOM 352 N ARG W 24 -5.635 -4.481 4.557 1.00 0.00 N ATOM 353 CA ARG W 24 -5.922 -5.847 5.013 1.00 0.00 C ATOM 354 C ARG W 24 -6.288 -5.882 6.502 1.00 0.00 C ATOM 355 O ARG W 24 -7.457 -5.823 6.870 1.00 0.00 O ATOM 356 CB ARG W 24 -4.692 -6.730 4.760 1.00 0.00 C ATOM 357 CG ARG W 24 -4.899 -8.209 5.059 1.00 0.00 C ATOM 358 CD ARG W 24 -3.635 -9.005 4.776 1.00 0.00 C ATOM 359 NE ARG W 24 -3.819 -10.439 4.984 1.00 0.00 N ATOM 360 CZ ARG W 24 -3.163 -11.375 4.298 1.00 0.00 C ATOM 361 NH1 ARG W 24 -2.365 -11.032 3.299 1.00 0.00 N ATOM 362 NH2 ARG W 24 -3.324 -12.656 4.587 1.00 0.00 N ATOM 0 H ARG W 24 -4.755 -4.403 4.047 1.00 0.00 H new ATOM 0 HA ARG W 24 -6.779 -6.222 4.453 1.00 0.00 H new ATOM 0 HB2 ARG W 24 -4.392 -6.622 3.718 1.00 0.00 H new ATOM 0 HB3 ARG W 24 -3.866 -6.362 5.369 1.00 0.00 H new ATOM 0 HG2 ARG W 24 -5.187 -8.336 6.103 1.00 0.00 H new ATOM 0 HG3 ARG W 24 -5.719 -8.595 4.453 1.00 0.00 H new ATOM 0 HD2 ARG W 24 -3.320 -8.828 3.748 1.00 0.00 H new ATOM 0 HD3 ARG W 24 -2.832 -8.648 5.421 1.00 0.00 H new ATOM 0 HE ARG W 24 -4.487 -10.741 5.694 1.00 0.00 H new ATOM 0 HH11 ARG W 24 -2.251 -10.049 3.052 1.00 0.00 H new ATOM 0 HH12 ARG W 24 -1.865 -11.751 2.776 1.00 0.00 H new ATOM 0 HH21 ARG W 24 -3.954 -12.934 5.340 1.00 0.00 H new ATOM 0 HH22 ARG W 24 -2.818 -13.366 4.057 1.00 0.00 H new ATOM 376 N THR W 25 -5.287 -6.030 7.358 1.00 0.00 N ATOM 377 CA THR W 25 -5.482 -5.919 8.796 1.00 0.00 C ATOM 378 C THR W 25 -5.024 -4.535 9.254 1.00 0.00 C ATOM 379 O THR W 25 -4.712 -4.309 10.426 1.00 0.00 O ATOM 380 CB THR W 25 -4.708 -7.034 9.536 1.00 0.00 C ATOM 381 OG1 THR W 25 -5.080 -7.071 10.916 1.00 0.00 O ATOM 382 CG2 THR W 25 -3.205 -6.848 9.416 1.00 0.00 C ATOM 0 H THR W 25 -4.326 -6.228 7.079 1.00 0.00 H new ATOM 0 HA THR W 25 -6.539 -6.041 9.033 1.00 0.00 H new ATOM 0 HB THR W 25 -4.972 -7.980 9.064 1.00 0.00 H new ATOM 0 HG1 THR W 25 -5.112 -6.158 11.271 1.00 0.00 H new ATOM 0 HG21 THR W 25 -2.695 -7.651 9.949 1.00 0.00 H new ATOM 0 HG22 THR W 25 -2.918 -6.871 8.365 1.00 0.00 H new ATOM 0 HG23 THR W 25 -2.921 -5.888 9.848 1.00 0.00 H new ATOM 390 N LEU W 26 -5.049 -3.603 8.307 1.00 0.00 N ATOM 391 CA LEU W 26 -4.322 -2.347 8.425 1.00 0.00 C ATOM 392 C LEU W 26 -2.837 -2.661 8.594 1.00 0.00 C ATOM 393 O LEU W 26 -2.234 -2.406 9.635 1.00 0.00 O ATOM 394 CB LEU W 26 -4.839 -1.475 9.577 1.00 0.00 C ATOM 395 CG LEU W 26 -4.247 -0.059 9.625 1.00 0.00 C ATOM 396 CD1 LEU W 26 -4.645 0.731 8.382 1.00 0.00 C ATOM 397 CD2 LEU W 26 -4.688 0.665 10.886 1.00 0.00 C ATOM 0 H LEU W 26 -5.574 -3.698 7.437 1.00 0.00 H new ATOM 0 HA LEU W 26 -4.480 -1.765 7.517 1.00 0.00 H new ATOM 0 HB2 LEU W 26 -5.923 -1.398 9.498 1.00 0.00 H new ATOM 0 HB3 LEU W 26 -4.623 -1.977 10.520 1.00 0.00 H new ATOM 0 HG LEU W 26 -3.160 -0.143 9.644 1.00 0.00 H new ATOM 0 HD11 LEU W 26 -4.216 1.732 8.434 1.00 0.00 H new ATOM 0 HD12 LEU W 26 -4.272 0.222 7.493 1.00 0.00 H new ATOM 0 HD13 LEU W 26 -5.731 0.804 8.330 1.00 0.00 H new ATOM 0 HD21 LEU W 26 -4.257 1.666 10.900 1.00 0.00 H new ATOM 0 HD22 LEU W 26 -5.775 0.737 10.903 1.00 0.00 H new ATOM 0 HD23 LEU W 26 -4.348 0.111 11.761 1.00 0.00 H new ATOM 409 N GLU W 27 -2.280 -3.262 7.555 1.00 0.00 N ATOM 410 CA GLU W 27 -0.895 -3.695 7.549 1.00 0.00 C ATOM 411 C GLU W 27 -0.102 -2.797 6.615 1.00 0.00 C ATOM 412 O GLU W 27 -0.663 -2.230 5.687 1.00 0.00 O ATOM 413 CB GLU W 27 -0.807 -5.148 7.061 1.00 0.00 C ATOM 414 CG GLU W 27 0.584 -5.742 7.176 1.00 0.00 C ATOM 415 CD GLU W 27 1.115 -5.683 8.591 1.00 0.00 C ATOM 416 OE1 GLU W 27 1.702 -4.645 8.965 1.00 0.00 O ATOM 417 OE2 GLU W 27 0.941 -6.670 9.337 1.00 0.00 O ATOM 0 H GLU W 27 -2.780 -3.463 6.689 1.00 0.00 H new ATOM 0 HA GLU W 27 -0.487 -3.633 8.558 1.00 0.00 H new ATOM 0 HB2 GLU W 27 -1.503 -5.759 7.636 1.00 0.00 H new ATOM 0 HB3 GLU W 27 -1.128 -5.193 6.020 1.00 0.00 H new ATOM 0 HG2 GLU W 27 0.563 -6.779 6.840 1.00 0.00 H new ATOM 0 HG3 GLU W 27 1.262 -5.206 6.512 1.00 0.00 H new ATOM 424 N SER W 28 1.175 -2.622 6.861 1.00 0.00 N ATOM 425 CA SER W 28 1.994 -1.900 5.915 1.00 0.00 C ATOM 426 C SER W 28 3.040 -2.805 5.293 1.00 0.00 C ATOM 427 O SER W 28 3.461 -3.796 5.889 1.00 0.00 O ATOM 428 CB SER W 28 2.668 -0.703 6.559 1.00 0.00 C ATOM 429 OG SER W 28 3.547 -1.110 7.595 1.00 0.00 O ATOM 0 H SER W 28 1.662 -2.962 7.690 1.00 0.00 H new ATOM 0 HA SER W 28 1.329 -1.539 5.130 1.00 0.00 H new ATOM 0 HB2 SER W 28 3.223 -0.145 5.805 1.00 0.00 H new ATOM 0 HB3 SER W 28 1.912 -0.029 6.963 1.00 0.00 H new ATOM 0 HG SER W 28 3.475 -0.487 8.348 1.00 0.00 H new ATOM 435 N THR W 29 3.444 -2.454 4.098 1.00 0.00 N ATOM 436 CA THR W 29 4.625 -3.012 3.496 1.00 0.00 C ATOM 437 C THR W 29 5.292 -1.902 2.688 1.00 0.00 C ATOM 438 O THR W 29 4.722 -0.830 2.513 1.00 0.00 O ATOM 439 CB THR W 29 4.326 -4.291 2.655 1.00 0.00 C ATOM 440 OG1 THR W 29 5.464 -4.673 1.872 1.00 0.00 O ATOM 441 CG2 THR W 29 3.112 -4.126 1.750 1.00 0.00 C ATOM 0 H THR W 29 2.960 -1.771 3.515 1.00 0.00 H new ATOM 0 HA THR W 29 5.309 -3.363 4.268 1.00 0.00 H new ATOM 0 HB THR W 29 4.101 -5.080 3.372 1.00 0.00 H new ATOM 0 HG1 THR W 29 5.355 -4.346 0.955 1.00 0.00 H new ATOM 0 HG21 THR W 29 2.950 -5.046 1.188 1.00 0.00 H new ATOM 0 HG22 THR W 29 2.232 -3.911 2.357 1.00 0.00 H new ATOM 0 HG23 THR W 29 3.284 -3.303 1.057 1.00 0.00 H new ATOM 449 N TRP W 30 6.498 -2.123 2.253 1.00 0.00 N ATOM 450 CA TRP W 30 7.273 -1.070 1.618 1.00 0.00 C ATOM 451 C TRP W 30 7.366 -1.317 0.127 1.00 0.00 C ATOM 452 O TRP W 30 7.049 -0.449 -0.683 1.00 0.00 O ATOM 453 CB TRP W 30 8.650 -1.021 2.242 1.00 0.00 C ATOM 454 CG TRP W 30 8.861 0.110 3.205 1.00 0.00 C ATOM 455 CD1 TRP W 30 8.580 0.148 4.551 1.00 0.00 C ATOM 456 CD2 TRP W 30 9.404 1.387 2.877 1.00 0.00 C ATOM 457 NE1 TRP W 30 9.013 1.337 5.076 1.00 0.00 N ATOM 458 CE2 TRP W 30 9.510 2.117 4.069 1.00 0.00 C ATOM 459 CE3 TRP W 30 9.834 1.971 1.689 1.00 0.00 C ATOM 460 CZ2 TRP W 30 10.039 3.404 4.109 1.00 0.00 C ATOM 461 CZ3 TRP W 30 10.347 3.254 1.724 1.00 0.00 C ATOM 462 CH2 TRP W 30 10.453 3.954 2.931 1.00 0.00 C ATOM 0 H TRP W 30 6.977 -3.021 2.321 1.00 0.00 H new ATOM 0 HA TRP W 30 6.780 -0.110 1.770 1.00 0.00 H new ATOM 0 HB2 TRP W 30 8.832 -1.962 2.762 1.00 0.00 H new ATOM 0 HB3 TRP W 30 9.392 -0.947 1.447 1.00 0.00 H new ATOM 0 HD1 TRP W 30 8.093 -0.639 5.108 1.00 0.00 H new ATOM 0 HE1 TRP W 30 8.971 1.599 6.061 1.00 0.00 H new ATOM 0 HE3 TRP W 30 9.768 1.431 0.756 1.00 0.00 H new ATOM 0 HZ2 TRP W 30 10.119 3.947 5.039 1.00 0.00 H new ATOM 0 HZ3 TRP W 30 10.671 3.723 0.807 1.00 0.00 H new ATOM 0 HH2 TRP W 30 10.871 4.950 2.930 1.00 0.00 H new ATOM 473 N GLU W 31 7.793 -2.506 -0.222 1.00 0.00 N ATOM 474 CA GLU W 31 7.792 -2.939 -1.593 1.00 0.00 C ATOM 475 C GLU W 31 6.648 -3.924 -1.792 1.00 0.00 C ATOM 476 O GLU W 31 5.735 -3.987 -0.957 1.00 0.00 O ATOM 477 CB GLU W 31 9.132 -3.588 -1.945 1.00 0.00 C ATOM 478 CG GLU W 31 9.407 -4.894 -1.208 1.00 0.00 C ATOM 479 CD GLU W 31 9.813 -4.697 0.242 1.00 0.00 C ATOM 480 OE1 GLU W 31 8.925 -4.544 1.109 1.00 0.00 O ATOM 481 OE2 GLU W 31 11.028 -4.709 0.523 1.00 0.00 O ATOM 0 H GLU W 31 8.150 -3.198 0.437 1.00 0.00 H new ATOM 0 HA GLU W 31 7.653 -2.082 -2.253 1.00 0.00 H new ATOM 0 HB2 GLU W 31 9.161 -3.777 -3.018 1.00 0.00 H new ATOM 0 HB3 GLU W 31 9.934 -2.883 -1.724 1.00 0.00 H new ATOM 0 HG2 GLU W 31 8.514 -5.518 -1.246 1.00 0.00 H new ATOM 0 HG3 GLU W 31 10.197 -5.436 -1.728 1.00 0.00 H new ATOM 488 N LYS W 32 6.698 -4.660 -2.902 1.00 0.00 N ATOM 489 CA LYS W 32 5.740 -5.724 -3.197 1.00 0.00 C ATOM 490 C LYS W 32 5.334 -6.497 -1.942 1.00 0.00 C ATOM 491 O LYS W 32 6.180 -7.067 -1.250 1.00 0.00 O ATOM 492 CB LYS W 32 6.344 -6.693 -4.214 1.00 0.00 C ATOM 493 CG LYS W 32 6.389 -6.157 -5.636 1.00 0.00 C ATOM 494 CD LYS W 32 7.343 -6.963 -6.505 1.00 0.00 C ATOM 495 CE LYS W 32 7.074 -8.461 -6.428 1.00 0.00 C ATOM 496 NZ LYS W 32 5.739 -8.828 -6.968 1.00 0.00 N ATOM 0 H LYS W 32 7.407 -4.534 -3.624 1.00 0.00 H new ATOM 0 HA LYS W 32 4.845 -5.255 -3.605 1.00 0.00 H new ATOM 0 HB2 LYS W 32 7.357 -6.946 -3.901 1.00 0.00 H new ATOM 0 HB3 LYS W 32 5.767 -7.618 -4.205 1.00 0.00 H new ATOM 0 HG2 LYS W 32 5.389 -6.185 -6.069 1.00 0.00 H new ATOM 0 HG3 LYS W 32 6.701 -5.113 -5.623 1.00 0.00 H new ATOM 0 HD2 LYS W 32 7.254 -6.633 -7.540 1.00 0.00 H new ATOM 0 HD3 LYS W 32 8.369 -6.764 -6.195 1.00 0.00 H new ATOM 0 HE2 LYS W 32 7.846 -8.994 -6.983 1.00 0.00 H new ATOM 0 HE3 LYS W 32 7.145 -8.787 -5.390 1.00 0.00 H new ATOM 0 HZ1 LYS W 32 5.828 -9.673 -7.568 1.00 0.00 H new ATOM 0 HZ2 LYS W 32 5.089 -9.029 -6.181 1.00 0.00 H new ATOM 0 HZ3 LYS W 32 5.364 -8.039 -7.533 1.00 0.00 H new ATOM 510 N PRO W 33 4.024 -6.505 -1.641 1.00 0.00 N ATOM 511 CA PRO W 33 3.458 -7.257 -0.517 1.00 0.00 C ATOM 512 C PRO W 33 3.957 -8.693 -0.501 1.00 0.00 C ATOM 513 O PRO W 33 4.183 -9.285 -1.552 1.00 0.00 O ATOM 514 CB PRO W 33 1.952 -7.206 -0.798 1.00 0.00 C ATOM 515 CG PRO W 33 1.765 -5.923 -1.520 1.00 0.00 C ATOM 516 CD PRO W 33 2.987 -5.768 -2.380 1.00 0.00 C ATOM 0 HA PRO W 33 3.735 -6.846 0.454 1.00 0.00 H new ATOM 0 HB2 PRO W 33 1.630 -8.054 -1.402 1.00 0.00 H new ATOM 0 HB3 PRO W 33 1.373 -7.233 0.125 1.00 0.00 H new ATOM 0 HG2 PRO W 33 0.858 -5.941 -2.125 1.00 0.00 H new ATOM 0 HG3 PRO W 33 1.667 -5.091 -0.823 1.00 0.00 H new ATOM 0 HD2 PRO W 33 2.832 -6.183 -3.376 1.00 0.00 H new ATOM 0 HD3 PRO W 33 3.256 -4.720 -2.510 1.00 0.00 H new ATOM 524 N GLN W 34 4.113 -9.249 0.687 1.00 0.00 N ATOM 525 CA GLN W 34 4.673 -10.589 0.839 1.00 0.00 C ATOM 526 C GLN W 34 3.749 -11.646 0.234 1.00 0.00 C ATOM 527 O GLN W 34 4.145 -12.796 0.041 1.00 0.00 O ATOM 528 CB GLN W 34 4.922 -10.875 2.317 1.00 0.00 C ATOM 529 CG GLN W 34 5.738 -9.789 3.004 1.00 0.00 C ATOM 530 CD GLN W 34 7.129 -9.631 2.420 1.00 0.00 C ATOM 531 OE1 GLN W 34 8.066 -10.283 2.867 1.00 0.00 O ATOM 532 NE2 GLN W 34 7.280 -8.753 1.435 1.00 0.00 N ATOM 0 H GLN W 34 3.861 -8.796 1.565 1.00 0.00 H new ATOM 0 HA GLN W 34 5.620 -10.634 0.301 1.00 0.00 H new ATOM 0 HB2 GLN W 34 3.965 -10.980 2.827 1.00 0.00 H new ATOM 0 HB3 GLN W 34 5.441 -11.828 2.414 1.00 0.00 H new ATOM 0 HG2 GLN W 34 5.208 -8.840 2.926 1.00 0.00 H new ATOM 0 HG3 GLN W 34 5.820 -10.022 4.066 1.00 0.00 H new ATOM 0 HE21 GLN W 34 6.475 -8.230 1.090 1.00 0.00 H new ATOM 0 HE22 GLN W 34 8.201 -8.602 1.023 1.00 0.00 H new ATOM 541 N GLU W 35 2.520 -11.240 -0.062 1.00 0.00 N ATOM 542 CA GLU W 35 1.536 -12.112 -0.696 1.00 0.00 C ATOM 543 C GLU W 35 1.616 -11.968 -2.214 1.00 0.00 C ATOM 544 O GLU W 35 1.197 -12.851 -2.966 1.00 0.00 O ATOM 545 CB GLU W 35 0.131 -11.734 -0.223 1.00 0.00 C ATOM 546 CG GLU W 35 0.032 -11.506 1.278 1.00 0.00 C ATOM 547 CD GLU W 35 0.143 -12.782 2.085 1.00 0.00 C ATOM 548 OE1 GLU W 35 1.260 -13.325 2.201 1.00 0.00 O ATOM 549 OE2 GLU W 35 -0.891 -13.236 2.617 1.00 0.00 O ATOM 0 H GLU W 35 2.177 -10.299 0.130 1.00 0.00 H new ATOM 0 HA GLU W 35 1.747 -13.145 -0.420 1.00 0.00 H new ATOM 0 HB2 GLU W 35 -0.186 -10.829 -0.741 1.00 0.00 H new ATOM 0 HB3 GLU W 35 -0.564 -12.524 -0.508 1.00 0.00 H new ATOM 0 HG2 GLU W 35 0.820 -10.819 1.587 1.00 0.00 H new ATOM 0 HG3 GLU W 35 -0.919 -11.023 1.503 1.00 0.00 H new ATOM 556 N LEU W 36 2.153 -10.836 -2.647 1.00 0.00 N ATOM 557 CA LEU W 36 2.273 -10.516 -4.053 1.00 0.00 C ATOM 558 C LEU W 36 3.663 -10.881 -4.570 1.00 0.00 C ATOM 559 O LEU W 36 4.580 -10.057 -4.559 1.00 0.00 O ATOM 560 CB LEU W 36 2.007 -9.025 -4.239 1.00 0.00 C ATOM 561 CG LEU W 36 0.546 -8.630 -4.448 1.00 0.00 C ATOM 562 CD1 LEU W 36 0.396 -7.113 -4.427 1.00 0.00 C ATOM 563 CD2 LEU W 36 0.013 -9.205 -5.752 1.00 0.00 C ATOM 0 H LEU W 36 2.518 -10.114 -2.026 1.00 0.00 H new ATOM 0 HA LEU W 36 1.545 -11.093 -4.623 1.00 0.00 H new ATOM 0 HB2 LEU W 36 2.385 -8.496 -3.364 1.00 0.00 H new ATOM 0 HB3 LEU W 36 2.584 -8.677 -5.096 1.00 0.00 H new ATOM 0 HG LEU W 36 -0.042 -9.045 -3.630 1.00 0.00 H new ATOM 0 HD11 LEU W 36 -0.651 -6.849 -4.577 1.00 0.00 H new ATOM 0 HD12 LEU W 36 0.733 -6.727 -3.465 1.00 0.00 H new ATOM 0 HD13 LEU W 36 0.998 -6.677 -5.224 1.00 0.00 H new ATOM 0 HD21 LEU W 36 -1.029 -8.911 -5.880 1.00 0.00 H new ATOM 0 HD22 LEU W 36 0.603 -8.824 -6.586 1.00 0.00 H new ATOM 0 HD23 LEU W 36 0.083 -10.292 -5.726 1.00 0.00 H new ATOM 575 N LYS W 37 3.821 -12.122 -5.003 1.00 0.00 N ATOM 576 CA LYS W 37 5.120 -12.615 -5.441 1.00 0.00 C ATOM 577 C LYS W 37 5.282 -12.433 -6.944 1.00 0.00 C ATOM 578 O LYS W 37 4.778 -13.281 -7.705 1.00 0.00 O ATOM 579 CB LYS W 37 5.279 -14.091 -5.056 1.00 0.00 C ATOM 580 CG LYS W 37 6.676 -14.645 -5.288 1.00 0.00 C ATOM 581 CD LYS W 37 6.805 -16.051 -4.729 1.00 0.00 C ATOM 582 CE LYS W 37 8.227 -16.571 -4.832 1.00 0.00 C ATOM 583 NZ LYS W 37 8.652 -16.778 -6.242 1.00 0.00 N ATOM 584 OXT LYS W 37 5.911 -11.436 -7.357 1.00 0.00 O ATOM 0 H LYS W 37 3.067 -12.807 -5.061 1.00 0.00 H new ATOM 0 HA LYS W 37 5.899 -12.038 -4.943 1.00 0.00 H new ATOM 0 HB2 LYS W 37 5.022 -14.211 -4.003 1.00 0.00 H new ATOM 0 HB3 LYS W 37 4.565 -14.684 -5.628 1.00 0.00 H new ATOM 0 HG2 LYS W 37 6.895 -14.653 -6.356 1.00 0.00 H new ATOM 0 HG3 LYS W 37 7.412 -13.994 -4.817 1.00 0.00 H new ATOM 0 HD2 LYS W 37 6.491 -16.057 -3.685 1.00 0.00 H new ATOM 0 HD3 LYS W 37 6.134 -16.719 -5.268 1.00 0.00 H new ATOM 0 HE2 LYS W 37 8.905 -15.866 -4.350 1.00 0.00 H new ATOM 0 HE3 LYS W 37 8.307 -17.513 -4.289 1.00 0.00 H new ATOM 0 HZ1 LYS W 37 9.617 -17.165 -6.260 1.00 0.00 H new ATOM 0 HZ2 LYS W 37 8.002 -17.444 -6.706 1.00 0.00 H new ATOM 0 HZ3 LYS W 37 8.634 -15.869 -6.747 1.00 0.00 H new TER 598 LYS W 37 ATOM 599 N PRO P 103 -9.360 8.339 3.260 1.00 0.00 N ATOM 600 CA PRO P 103 -9.316 9.627 2.555 1.00 0.00 C ATOM 601 C PRO P 103 -7.974 10.331 2.742 1.00 0.00 C ATOM 602 O PRO P 103 -7.454 10.968 1.825 1.00 0.00 O ATOM 603 CB PRO P 103 -10.449 10.438 3.198 1.00 0.00 C ATOM 604 CG PRO P 103 -10.718 9.770 4.503 1.00 0.00 C ATOM 605 CD PRO P 103 -10.399 8.316 4.298 1.00 0.00 C ATOM 0 HA PRO P 103 -9.433 9.508 1.478 1.00 0.00 H new ATOM 0 HB2 PRO P 103 -10.156 11.478 3.341 1.00 0.00 H new ATOM 0 HB3 PRO P 103 -11.338 10.441 2.567 1.00 0.00 H new ATOM 0 HG2 PRO P 103 -10.102 10.197 5.294 1.00 0.00 H new ATOM 0 HG3 PRO P 103 -11.758 9.903 4.802 1.00 0.00 H new ATOM 0 HD2 PRO P 103 -10.040 7.850 5.216 1.00 0.00 H new ATOM 0 HD3 PRO P 103 -11.276 7.754 3.977 1.00 0.00 H new ATOM 613 N THR P 104 -7.430 10.214 3.944 1.00 0.00 N ATOM 614 CA THR P 104 -6.102 10.716 4.237 1.00 0.00 C ATOM 615 C THR P 104 -5.097 9.581 4.109 1.00 0.00 C ATOM 616 O THR P 104 -5.427 8.430 4.384 1.00 0.00 O ATOM 617 CB THR P 104 -6.043 11.304 5.661 1.00 0.00 C ATOM 618 OG1 THR P 104 -6.632 10.387 6.603 1.00 0.00 O ATOM 619 CG2 THR P 104 -6.770 12.637 5.725 1.00 0.00 C ATOM 0 H THR P 104 -7.895 9.771 4.737 1.00 0.00 H new ATOM 0 HA THR P 104 -5.860 11.507 3.528 1.00 0.00 H new ATOM 0 HB THR P 104 -4.996 11.463 5.918 1.00 0.00 H new ATOM 0 HG1 THR P 104 -6.587 10.770 7.504 1.00 0.00 H new ATOM 0 HG21 THR P 104 -6.715 13.033 6.739 1.00 0.00 H new ATOM 0 HG22 THR P 104 -6.303 13.340 5.035 1.00 0.00 H new ATOM 0 HG23 THR P 104 -7.814 12.496 5.447 1.00 0.00 H new ATOM 627 N PRO P 105 -3.856 9.882 3.714 1.00 0.00 N ATOM 628 CA PRO P 105 -2.841 8.851 3.522 1.00 0.00 C ATOM 629 C PRO P 105 -2.257 8.381 4.852 1.00 0.00 C ATOM 630 O PRO P 105 -2.183 9.150 5.812 1.00 0.00 O ATOM 631 CB PRO P 105 -1.793 9.577 2.673 1.00 0.00 C ATOM 632 CG PRO P 105 -1.886 10.999 3.107 1.00 0.00 C ATOM 633 CD PRO P 105 -3.338 11.235 3.434 1.00 0.00 C ATOM 0 HA PRO P 105 -3.227 7.944 3.056 1.00 0.00 H new ATOM 0 HB2 PRO P 105 -0.795 9.174 2.843 1.00 0.00 H new ATOM 0 HB3 PRO P 105 -2.002 9.472 1.608 1.00 0.00 H new ATOM 0 HG2 PRO P 105 -1.254 11.185 3.976 1.00 0.00 H new ATOM 0 HG3 PRO P 105 -1.549 11.671 2.318 1.00 0.00 H new ATOM 0 HD2 PRO P 105 -3.453 11.894 4.294 1.00 0.00 H new ATOM 0 HD3 PRO P 105 -3.865 11.702 2.602 1.00 0.00 H new ATOM 641 N PRO P 106 -1.846 7.112 4.933 1.00 0.00 N ATOM 642 CA PRO P 106 -1.238 6.556 6.122 1.00 0.00 C ATOM 643 C PRO P 106 0.205 7.000 6.200 1.00 0.00 C ATOM 644 O PRO P 106 0.819 7.252 5.157 1.00 0.00 O ATOM 645 CB PRO P 106 -1.370 5.046 5.937 1.00 0.00 C ATOM 646 CG PRO P 106 -1.416 4.824 4.465 1.00 0.00 C ATOM 647 CD PRO P 106 -1.805 6.141 3.822 1.00 0.00 C ATOM 0 HA PRO P 106 -1.705 6.880 7.052 1.00 0.00 H new ATOM 0 HB2 PRO P 106 -0.527 4.521 6.386 1.00 0.00 H new ATOM 0 HB3 PRO P 106 -2.273 4.670 6.418 1.00 0.00 H new ATOM 0 HG2 PRO P 106 -0.447 4.488 4.097 1.00 0.00 H new ATOM 0 HG3 PRO P 106 -2.138 4.047 4.216 1.00 0.00 H new ATOM 0 HD2 PRO P 106 -1.081 6.439 3.064 1.00 0.00 H new ATOM 0 HD3 PRO P 106 -2.773 6.067 3.326 1.00 0.00 H new ATOM 655 N PRO P 107 0.788 7.163 7.385 1.00 0.00 N ATOM 656 CA PRO P 107 2.181 7.540 7.426 1.00 0.00 C ATOM 657 C PRO P 107 3.032 6.316 7.137 1.00 0.00 C ATOM 658 O PRO P 107 2.653 5.186 7.463 1.00 0.00 O ATOM 659 CB PRO P 107 2.368 8.017 8.869 1.00 0.00 C ATOM 660 CG PRO P 107 1.330 7.279 9.655 1.00 0.00 C ATOM 661 CD PRO P 107 0.178 7.021 8.716 1.00 0.00 C ATOM 0 HA PRO P 107 2.465 8.300 6.698 1.00 0.00 H new ATOM 0 HB2 PRO P 107 3.371 7.794 9.232 1.00 0.00 H new ATOM 0 HB3 PRO P 107 2.232 9.095 8.950 1.00 0.00 H new ATOM 0 HG2 PRO P 107 1.731 6.342 10.042 1.00 0.00 H new ATOM 0 HG3 PRO P 107 1.005 7.866 10.514 1.00 0.00 H new ATOM 0 HD2 PRO P 107 -0.244 6.027 8.861 1.00 0.00 H new ATOM 0 HD3 PRO P 107 -0.631 7.736 8.866 1.00 0.00 H new ATOM 669 N LEU P 108 4.172 6.544 6.524 1.00 0.00 N ATOM 670 CA LEU P 108 4.967 5.461 5.992 1.00 0.00 C ATOM 671 C LEU P 108 5.739 4.766 7.111 1.00 0.00 C ATOM 672 O LEU P 108 6.132 5.395 8.098 1.00 0.00 O ATOM 673 CB LEU P 108 5.862 6.022 4.865 1.00 0.00 C ATOM 674 CG LEU P 108 7.186 5.321 4.568 1.00 0.00 C ATOM 675 CD1 LEU P 108 6.963 4.134 3.657 1.00 0.00 C ATOM 676 CD2 LEU P 108 8.149 6.308 3.931 1.00 0.00 C ATOM 0 H LEU P 108 4.570 7.472 6.382 1.00 0.00 H new ATOM 0 HA LEU P 108 4.337 4.687 5.554 1.00 0.00 H new ATOM 0 HB2 LEU P 108 5.275 6.025 3.946 1.00 0.00 H new ATOM 0 HB3 LEU P 108 6.084 7.062 5.105 1.00 0.00 H new ATOM 0 HG LEU P 108 7.615 4.955 5.501 1.00 0.00 H new ATOM 0 HD11 LEU P 108 7.917 3.646 3.455 1.00 0.00 H new ATOM 0 HD12 LEU P 108 6.288 3.427 4.139 1.00 0.00 H new ATOM 0 HD13 LEU P 108 6.523 4.473 2.719 1.00 0.00 H new ATOM 0 HD21 LEU P 108 9.094 5.809 3.719 1.00 0.00 H new ATOM 0 HD22 LEU P 108 7.721 6.686 3.002 1.00 0.00 H new ATOM 0 HD23 LEU P 108 8.323 7.139 4.614 1.00 0.00 H new ATOM 688 N PRO P 109 5.974 3.460 6.959 1.00 0.00 N ATOM 689 CA PRO P 109 6.741 2.690 7.939 1.00 0.00 C ATOM 690 C PRO P 109 8.245 2.923 7.814 1.00 0.00 C ATOM 691 O PRO P 109 8.722 3.434 6.809 1.00 0.00 O ATOM 692 CB PRO P 109 6.449 1.224 7.567 1.00 0.00 C ATOM 693 CG PRO P 109 5.399 1.237 6.499 1.00 0.00 C ATOM 694 CD PRO P 109 5.329 2.617 5.942 1.00 0.00 C ATOM 0 HA PRO P 109 6.463 2.969 8.955 1.00 0.00 H new ATOM 0 HB2 PRO P 109 7.353 0.730 7.211 1.00 0.00 H new ATOM 0 HB3 PRO P 109 6.104 0.668 8.439 1.00 0.00 H new ATOM 0 HG2 PRO P 109 5.644 0.521 5.715 1.00 0.00 H new ATOM 0 HG3 PRO P 109 4.433 0.942 6.910 1.00 0.00 H new ATOM 0 HD2 PRO P 109 5.846 2.685 4.985 1.00 0.00 H new ATOM 0 HD3 PRO P 109 4.297 2.923 5.770 1.00 0.00 H new ATOM 702 N PRO P 110 9.003 2.605 8.872 1.00 0.00 N ATOM 703 CA PRO P 110 10.448 2.749 8.882 1.00 0.00 C ATOM 704 C PRO P 110 11.160 1.458 8.482 1.00 0.00 C ATOM 705 O PRO P 110 11.472 1.294 7.289 1.00 0.00 O ATOM 706 CB PRO P 110 10.729 3.110 10.341 1.00 0.00 C ATOM 707 CG PRO P 110 9.609 2.508 11.138 1.00 0.00 C ATOM 708 CD PRO P 110 8.518 2.106 10.168 1.00 0.00 C ATOM 709 OXT PRO P 110 11.404 0.611 9.368 1.00 0.00 O ATOM 0 HA PRO P 110 10.808 3.488 8.167 1.00 0.00 H new ATOM 0 HB2 PRO P 110 11.693 2.715 10.662 1.00 0.00 H new ATOM 0 HB3 PRO P 110 10.767 4.191 10.475 1.00 0.00 H new ATOM 0 HG2 PRO P 110 9.961 1.642 11.698 1.00 0.00 H new ATOM 0 HG3 PRO P 110 9.229 3.225 11.865 1.00 0.00 H new ATOM 0 HD2 PRO P 110 8.374 1.026 10.153 1.00 0.00 H new ATOM 0 HD3 PRO P 110 7.560 2.552 10.436 1.00 0.00 H new TER 717 PRO P 110