USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=18 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 Set 1.1: W 22 ASN : amide:sc= -2.28! C(o=-2.9!,f=-19!) USER MOD Set 1.2: W 29 THR OG1 : rot -75:sc= -0.585! USER MOD Single : P 104 THR OG1 : rot 180:sc= 0 USER MOD Single : W 1 GLY N :NH3+ 129:sc= 0.0593 (180deg=0) USER MOD Single : W 3 THR OG1 : rot 180:sc= 0 USER MOD Single : W 6 SER OG : rot 120:sc= -0.231! USER MOD Single : W 9 THR OG1 : rot 180:sc= 0 USER MOD Single : W 11 TYR OH : rot 180:sc=-0.00904 USER MOD Single : W 12 LYS NZ :NH3+ -161:sc= -0.0737 (180deg=-0.514) USER MOD Single : W 13 THR OG1 : rot 180:sc= 0.36 USER MOD Single : W 17 LYS NZ :NH3+ -145:sc= 1.33 (180deg=0.861) USER MOD Single : W 18 THR OG1 : rot 180:sc= 0 USER MOD Single : W 19 TYR OH : rot 166:sc=-0.00442 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 23 ASN : amide:sc= 0.509 K(o=0.51,f=-0.055) USER MOD Single : W 25 THR OG1 : rot 180:sc= 0.00105 USER MOD Single : W 28 SER OG : rot -130:sc= -0.112 USER MOD Single : W 32 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.127) USER MOD Single : W 34 GLN : amide:sc= -0.0212 K(o=-0.021,f=-0.6) USER MOD Single : W 37 LYS NZ :NH3+ -128:sc= -0.718 (180deg=-2.81!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY W 1 -4.183 -24.715 -1.641 1.00 0.00 N ATOM 2 CA GLY W 1 -5.091 -23.569 -1.422 1.00 0.00 C ATOM 3 C GLY W 1 -4.637 -22.340 -2.176 1.00 0.00 C ATOM 4 O GLY W 1 -3.451 -22.192 -2.479 1.00 0.00 O ATOM 0 H1 GLY W 1 -3.905 -25.118 -0.723 1.00 0.00 H new ATOM 0 H2 GLY W 1 -4.670 -25.441 -2.205 1.00 0.00 H new ATOM 0 H3 GLY W 1 -3.334 -24.393 -2.149 1.00 0.00 H new ATOM 0 HA2 GLY W 1 -6.099 -23.838 -1.739 1.00 0.00 H new ATOM 0 HA3 GLY W 1 -5.141 -23.344 -0.357 1.00 0.00 H new ATOM 10 N ALA W 2 -5.574 -21.459 -2.477 1.00 0.00 N ATOM 11 CA ALA W 2 -5.279 -20.263 -3.248 1.00 0.00 C ATOM 12 C ALA W 2 -4.827 -19.124 -2.346 1.00 0.00 C ATOM 13 O ALA W 2 -5.257 -19.023 -1.196 1.00 0.00 O ATOM 14 CB ALA W 2 -6.502 -19.850 -4.055 1.00 0.00 C ATOM 0 H ALA W 2 -6.551 -21.550 -2.198 1.00 0.00 H new ATOM 0 HA ALA W 2 -4.461 -20.490 -3.932 1.00 0.00 H new ATOM 0 HB1 ALA W 2 -6.273 -18.953 -4.630 1.00 0.00 H new ATOM 0 HB2 ALA W 2 -6.778 -20.656 -4.735 1.00 0.00 H new ATOM 0 HB3 ALA W 2 -7.332 -19.645 -3.379 1.00 0.00 H new ATOM 20 N THR W 3 -3.947 -18.280 -2.864 1.00 0.00 N ATOM 21 CA THR W 3 -3.479 -17.121 -2.119 1.00 0.00 C ATOM 22 C THR W 3 -4.251 -15.879 -2.541 1.00 0.00 C ATOM 23 O THR W 3 -4.159 -15.441 -3.692 1.00 0.00 O ATOM 24 CB THR W 3 -1.972 -16.895 -2.340 1.00 0.00 C ATOM 25 OG1 THR W 3 -1.280 -18.140 -2.190 1.00 0.00 O ATOM 26 CG2 THR W 3 -1.420 -15.878 -1.346 1.00 0.00 C ATOM 0 H THR W 3 -3.543 -18.376 -3.796 1.00 0.00 H new ATOM 0 HA THR W 3 -3.649 -17.310 -1.059 1.00 0.00 H new ATOM 0 HB THR W 3 -1.822 -16.504 -3.347 1.00 0.00 H new ATOM 0 HG1 THR W 3 -0.320 -18.000 -2.332 1.00 0.00 H new ATOM 0 HG21 THR W 3 -0.354 -15.737 -1.524 1.00 0.00 H new ATOM 0 HG22 THR W 3 -1.938 -14.927 -1.473 1.00 0.00 H new ATOM 0 HG23 THR W 3 -1.573 -16.242 -0.330 1.00 0.00 H new ATOM 34 N ALA W 4 -5.001 -15.312 -1.599 1.00 0.00 N ATOM 35 CA ALA W 4 -5.891 -14.189 -1.880 1.00 0.00 C ATOM 36 C ALA W 4 -5.124 -12.929 -2.270 1.00 0.00 C ATOM 37 O ALA W 4 -3.903 -12.847 -2.115 1.00 0.00 O ATOM 38 CB ALA W 4 -6.779 -13.908 -0.670 1.00 0.00 C ATOM 0 H ALA W 4 -5.009 -15.616 -0.625 1.00 0.00 H new ATOM 0 HA ALA W 4 -6.511 -14.470 -2.732 1.00 0.00 H new ATOM 0 HB1 ALA W 4 -7.439 -13.069 -0.890 1.00 0.00 H new ATOM 0 HB2 ALA W 4 -7.377 -14.791 -0.445 1.00 0.00 H new ATOM 0 HB3 ALA W 4 -6.155 -13.664 0.190 1.00 0.00 H new ATOM 44 N VAL W 5 -5.854 -11.956 -2.801 1.00 0.00 N ATOM 45 CA VAL W 5 -5.301 -10.647 -3.094 1.00 0.00 C ATOM 46 C VAL W 5 -5.959 -9.606 -2.187 1.00 0.00 C ATOM 47 O VAL W 5 -7.124 -9.239 -2.355 1.00 0.00 O ATOM 48 CB VAL W 5 -5.453 -10.274 -4.591 1.00 0.00 C ATOM 49 CG1 VAL W 5 -6.901 -10.392 -5.058 1.00 0.00 C ATOM 50 CG2 VAL W 5 -4.893 -8.881 -4.859 1.00 0.00 C ATOM 0 H VAL W 5 -6.841 -12.055 -3.038 1.00 0.00 H new ATOM 0 HA VAL W 5 -4.230 -10.669 -2.893 1.00 0.00 H new ATOM 0 HB VAL W 5 -4.872 -10.990 -5.173 1.00 0.00 H new ATOM 0 HG11 VAL W 5 -6.966 -10.122 -6.112 1.00 0.00 H new ATOM 0 HG12 VAL W 5 -7.244 -11.418 -4.924 1.00 0.00 H new ATOM 0 HG13 VAL W 5 -7.528 -9.720 -4.472 1.00 0.00 H new ATOM 0 HG21 VAL W 5 -5.010 -8.639 -5.915 1.00 0.00 H new ATOM 0 HG22 VAL W 5 -5.433 -8.150 -4.257 1.00 0.00 H new ATOM 0 HG23 VAL W 5 -3.835 -8.857 -4.596 1.00 0.00 H new ATOM 60 N SER W 6 -5.216 -9.183 -1.179 1.00 0.00 N ATOM 61 CA SER W 6 -5.730 -8.276 -0.171 1.00 0.00 C ATOM 62 C SER W 6 -5.725 -6.836 -0.625 1.00 0.00 C ATOM 63 O SER W 6 -5.544 -6.535 -1.808 1.00 0.00 O ATOM 64 CB SER W 6 -4.951 -8.455 1.127 1.00 0.00 C ATOM 65 OG SER W 6 -5.119 -9.765 1.636 1.00 0.00 O ATOM 0 H SER W 6 -4.244 -9.458 -1.038 1.00 0.00 H new ATOM 0 HA SER W 6 -6.776 -8.530 0.003 1.00 0.00 H new ATOM 0 HB2 SER W 6 -3.893 -8.261 0.951 1.00 0.00 H new ATOM 0 HB3 SER W 6 -5.291 -7.727 1.864 1.00 0.00 H new ATOM 0 HG SER W 6 -4.246 -10.207 1.697 1.00 0.00 H new ATOM 71 N GLU W 7 -5.940 -5.955 0.326 1.00 0.00 N ATOM 72 CA GLU W 7 -6.062 -4.554 0.041 1.00 0.00 C ATOM 73 C GLU W 7 -4.684 -3.990 -0.138 1.00 0.00 C ATOM 74 O GLU W 7 -3.949 -3.811 0.836 1.00 0.00 O ATOM 75 CB GLU W 7 -6.739 -3.842 1.205 1.00 0.00 C ATOM 76 CG GLU W 7 -7.933 -4.584 1.770 1.00 0.00 C ATOM 77 CD GLU W 7 -9.247 -4.081 1.231 1.00 0.00 C ATOM 78 OE1 GLU W 7 -9.761 -3.073 1.760 1.00 0.00 O ATOM 79 OE2 GLU W 7 -9.788 -4.708 0.303 1.00 0.00 O ATOM 0 H GLU W 7 -6.034 -6.194 1.313 1.00 0.00 H new ATOM 0 HA GLU W 7 -6.659 -4.412 -0.860 1.00 0.00 H new ATOM 0 HB2 GLU W 7 -6.008 -3.691 2.000 1.00 0.00 H new ATOM 0 HB3 GLU W 7 -7.061 -2.854 0.876 1.00 0.00 H new ATOM 0 HG2 GLU W 7 -7.835 -5.645 1.542 1.00 0.00 H new ATOM 0 HG3 GLU W 7 -7.932 -4.490 2.856 1.00 0.00 H new ATOM 86 N TRP W 8 -4.366 -3.651 -1.369 1.00 0.00 N ATOM 87 CA TRP W 8 -3.017 -3.225 -1.710 1.00 0.00 C ATOM 88 C TRP W 8 -3.075 -1.853 -2.350 1.00 0.00 C ATOM 89 O TRP W 8 -3.404 -1.698 -3.526 1.00 0.00 O ATOM 90 CB TRP W 8 -2.339 -4.191 -2.714 1.00 0.00 C ATOM 91 CG TRP W 8 -2.270 -5.630 -2.284 1.00 0.00 C ATOM 92 CD1 TRP W 8 -2.442 -6.738 -3.065 1.00 0.00 C ATOM 93 CD2 TRP W 8 -2.034 -6.107 -0.974 1.00 0.00 C ATOM 94 NE1 TRP W 8 -2.321 -7.875 -2.304 1.00 0.00 N ATOM 95 CE2 TRP W 8 -2.083 -7.509 -1.009 1.00 0.00 C ATOM 96 CE3 TRP W 8 -1.795 -5.479 0.224 1.00 0.00 C ATOM 97 CZ2 TRP W 8 -1.901 -8.279 0.135 1.00 0.00 C ATOM 98 CZ3 TRP W 8 -1.630 -6.237 1.348 1.00 0.00 C ATOM 99 CH2 TRP W 8 -1.683 -7.622 1.306 1.00 0.00 C ATOM 0 H TRP W 8 -5.019 -3.661 -2.152 1.00 0.00 H new ATOM 0 HA TRP W 8 -2.435 -3.213 -0.788 1.00 0.00 H new ATOM 0 HB2 TRP W 8 -2.876 -4.139 -3.661 1.00 0.00 H new ATOM 0 HB3 TRP W 8 -1.325 -3.838 -2.903 1.00 0.00 H new ATOM 0 HD1 TRP W 8 -2.644 -6.722 -4.126 1.00 0.00 H new ATOM 0 HE1 TRP W 8 -2.396 -8.832 -2.648 1.00 0.00 H new ATOM 0 HE3 TRP W 8 -1.738 -4.402 0.276 1.00 0.00 H new ATOM 0 HZ2 TRP W 8 -1.932 -9.358 0.095 1.00 0.00 H new ATOM 0 HZ3 TRP W 8 -1.454 -5.745 2.293 1.00 0.00 H new ATOM 0 HH2 TRP W 8 -1.549 -8.187 2.216 1.00 0.00 H new ATOM 110 N THR W 9 -2.788 -0.859 -1.525 1.00 0.00 N ATOM 111 CA THR W 9 -2.771 0.523 -1.955 1.00 0.00 C ATOM 112 C THR W 9 -1.353 0.947 -2.257 1.00 0.00 C ATOM 113 O THR W 9 -0.402 0.442 -1.663 1.00 0.00 O ATOM 114 CB THR W 9 -3.297 1.460 -0.862 1.00 0.00 C ATOM 115 OG1 THR W 9 -4.364 0.832 -0.129 1.00 0.00 O ATOM 116 CG2 THR W 9 -3.773 2.785 -1.441 1.00 0.00 C ATOM 0 H THR W 9 -2.561 -0.991 -0.539 1.00 0.00 H new ATOM 0 HA THR W 9 -3.407 0.591 -2.838 1.00 0.00 H new ATOM 0 HB THR W 9 -2.470 1.666 -0.183 1.00 0.00 H new ATOM 0 HG1 THR W 9 -4.687 1.443 0.566 1.00 0.00 H new ATOM 0 HG21 THR W 9 -4.139 3.423 -0.637 1.00 0.00 H new ATOM 0 HG22 THR W 9 -2.944 3.279 -1.948 1.00 0.00 H new ATOM 0 HG23 THR W 9 -4.577 2.603 -2.154 1.00 0.00 H new ATOM 124 N GLU W 10 -1.232 1.878 -3.159 1.00 0.00 N ATOM 125 CA GLU W 10 0.045 2.431 -3.538 1.00 0.00 C ATOM 126 C GLU W 10 0.123 3.885 -3.077 1.00 0.00 C ATOM 127 O GLU W 10 -0.762 4.685 -3.377 1.00 0.00 O ATOM 128 CB GLU W 10 0.214 2.293 -5.055 1.00 0.00 C ATOM 129 CG GLU W 10 -0.852 3.014 -5.864 1.00 0.00 C ATOM 130 CD GLU W 10 -0.990 2.452 -7.262 1.00 0.00 C ATOM 131 OE1 GLU W 10 -0.108 2.710 -8.111 1.00 0.00 O ATOM 132 OE2 GLU W 10 -1.973 1.723 -7.516 1.00 0.00 O ATOM 0 H GLU W 10 -2.023 2.282 -3.660 1.00 0.00 H new ATOM 0 HA GLU W 10 0.862 1.891 -3.058 1.00 0.00 H new ATOM 0 HB2 GLU W 10 1.193 2.679 -5.338 1.00 0.00 H new ATOM 0 HB3 GLU W 10 0.201 1.235 -5.317 1.00 0.00 H new ATOM 0 HG2 GLU W 10 -1.809 2.938 -5.348 1.00 0.00 H new ATOM 0 HG3 GLU W 10 -0.605 4.074 -5.924 1.00 0.00 H new ATOM 139 N TYR W 11 1.145 4.222 -2.306 1.00 0.00 N ATOM 140 CA TYR W 11 1.274 5.578 -1.811 1.00 0.00 C ATOM 141 C TYR W 11 2.612 6.190 -2.184 1.00 0.00 C ATOM 142 O TYR W 11 3.673 5.620 -1.920 1.00 0.00 O ATOM 143 CB TYR W 11 1.033 5.646 -0.299 1.00 0.00 C ATOM 144 CG TYR W 11 -0.393 6.026 0.029 1.00 0.00 C ATOM 145 CD1 TYR W 11 -0.781 7.355 0.003 1.00 0.00 C ATOM 146 CD2 TYR W 11 -1.365 5.069 0.303 1.00 0.00 C ATOM 147 CE1 TYR W 11 -2.080 7.723 0.226 1.00 0.00 C ATOM 148 CE2 TYR W 11 -2.672 5.436 0.545 1.00 0.00 C ATOM 149 CZ TYR W 11 -3.029 6.766 0.498 1.00 0.00 C ATOM 150 OH TYR W 11 -4.337 7.139 0.718 1.00 0.00 O ATOM 0 H TYR W 11 1.886 3.584 -2.014 1.00 0.00 H new ATOM 0 HA TYR W 11 0.500 6.172 -2.297 1.00 0.00 H new ATOM 0 HB2 TYR W 11 1.263 4.679 0.149 1.00 0.00 H new ATOM 0 HB3 TYR W 11 1.713 6.373 0.145 1.00 0.00 H new ATOM 0 HD1 TYR W 11 -0.043 8.117 -0.198 1.00 0.00 H new ATOM 0 HD2 TYR W 11 -1.092 4.024 0.326 1.00 0.00 H new ATOM 0 HE1 TYR W 11 -2.360 8.765 0.188 1.00 0.00 H new ATOM 0 HE2 TYR W 11 -3.413 4.684 0.771 1.00 0.00 H new ATOM 0 HH TYR W 11 -4.879 6.342 0.895 1.00 0.00 H new ATOM 160 N LYS W 12 2.533 7.358 -2.809 1.00 0.00 N ATOM 161 CA LYS W 12 3.700 8.101 -3.233 1.00 0.00 C ATOM 162 C LYS W 12 4.170 8.987 -2.091 1.00 0.00 C ATOM 163 O LYS W 12 3.474 9.917 -1.679 1.00 0.00 O ATOM 164 CB LYS W 12 3.352 8.949 -4.460 1.00 0.00 C ATOM 165 CG LYS W 12 4.482 9.834 -4.950 1.00 0.00 C ATOM 166 CD LYS W 12 5.638 9.032 -5.530 1.00 0.00 C ATOM 167 CE LYS W 12 6.697 9.949 -6.120 1.00 0.00 C ATOM 168 NZ LYS W 12 6.147 10.794 -7.212 1.00 0.00 N ATOM 0 H LYS W 12 1.649 7.814 -3.035 1.00 0.00 H new ATOM 0 HA LYS W 12 4.501 7.412 -3.502 1.00 0.00 H new ATOM 0 HB2 LYS W 12 3.048 8.286 -5.270 1.00 0.00 H new ATOM 0 HB3 LYS W 12 2.493 9.576 -4.222 1.00 0.00 H new ATOM 0 HG2 LYS W 12 4.101 10.518 -5.709 1.00 0.00 H new ATOM 0 HG3 LYS W 12 4.846 10.445 -4.124 1.00 0.00 H new ATOM 0 HD2 LYS W 12 6.082 8.412 -4.751 1.00 0.00 H new ATOM 0 HD3 LYS W 12 5.266 8.357 -6.301 1.00 0.00 H new ATOM 0 HE2 LYS W 12 7.103 10.587 -5.336 1.00 0.00 H new ATOM 0 HE3 LYS W 12 7.523 9.351 -6.504 1.00 0.00 H new ATOM 0 HZ1 LYS W 12 6.927 11.158 -7.796 1.00 0.00 H new ATOM 0 HZ2 LYS W 12 5.508 10.225 -7.803 1.00 0.00 H new ATOM 0 HZ3 LYS W 12 5.620 11.591 -6.802 1.00 0.00 H new ATOM 182 N THR W 13 5.341 8.672 -1.572 1.00 0.00 N ATOM 183 CA THR W 13 5.867 9.332 -0.395 1.00 0.00 C ATOM 184 C THR W 13 6.747 10.520 -0.763 1.00 0.00 C ATOM 185 O THR W 13 7.157 10.671 -1.919 1.00 0.00 O ATOM 186 CB THR W 13 6.670 8.322 0.448 1.00 0.00 C ATOM 187 OG1 THR W 13 7.782 7.809 -0.306 1.00 0.00 O ATOM 188 CG2 THR W 13 5.781 7.163 0.868 1.00 0.00 C ATOM 0 H THR W 13 5.953 7.952 -1.955 1.00 0.00 H new ATOM 0 HA THR W 13 5.026 9.711 0.185 1.00 0.00 H new ATOM 0 HB THR W 13 7.041 8.839 1.333 1.00 0.00 H new ATOM 0 HG1 THR W 13 8.283 7.170 0.243 1.00 0.00 H new ATOM 0 HG21 THR W 13 6.360 6.457 1.463 1.00 0.00 H new ATOM 0 HG22 THR W 13 4.948 7.540 1.462 1.00 0.00 H new ATOM 0 HG23 THR W 13 5.396 6.660 -0.019 1.00 0.00 H new ATOM 196 N ALA W 14 7.033 11.363 0.225 1.00 0.00 N ATOM 197 CA ALA W 14 7.917 12.505 0.036 1.00 0.00 C ATOM 198 C ALA W 14 9.354 12.029 -0.150 1.00 0.00 C ATOM 199 O ALA W 14 10.209 12.757 -0.656 1.00 0.00 O ATOM 200 CB ALA W 14 7.816 13.468 1.213 1.00 0.00 C ATOM 0 H ALA W 14 6.661 11.274 1.171 1.00 0.00 H new ATOM 0 HA ALA W 14 7.607 13.040 -0.862 1.00 0.00 H new ATOM 0 HB1 ALA W 14 8.485 14.313 1.050 1.00 0.00 H new ATOM 0 HB2 ALA W 14 6.791 13.828 1.301 1.00 0.00 H new ATOM 0 HB3 ALA W 14 8.100 12.952 2.130 1.00 0.00 H new ATOM 206 N ASP W 15 9.600 10.787 0.254 1.00 0.00 N ATOM 207 CA ASP W 15 10.895 10.138 0.041 1.00 0.00 C ATOM 208 C ASP W 15 11.053 9.786 -1.442 1.00 0.00 C ATOM 209 O ASP W 15 12.138 9.441 -1.914 1.00 0.00 O ATOM 210 CB ASP W 15 10.989 8.867 0.897 1.00 0.00 C ATOM 211 CG ASP W 15 12.405 8.331 1.033 1.00 0.00 C ATOM 212 OD1 ASP W 15 12.860 7.576 0.146 1.00 0.00 O ATOM 213 OD2 ASP W 15 13.060 8.640 2.051 1.00 0.00 O ATOM 0 H ASP W 15 8.915 10.203 0.735 1.00 0.00 H new ATOM 0 HA ASP W 15 11.694 10.819 0.335 1.00 0.00 H new ATOM 0 HB2 ASP W 15 10.592 9.077 1.890 1.00 0.00 H new ATOM 0 HB3 ASP W 15 10.357 8.095 0.458 1.00 0.00 H new ATOM 218 N GLY W 16 9.948 9.889 -2.174 1.00 0.00 N ATOM 219 CA GLY W 16 9.951 9.575 -3.587 1.00 0.00 C ATOM 220 C GLY W 16 9.875 8.086 -3.832 1.00 0.00 C ATOM 221 O GLY W 16 10.422 7.581 -4.807 1.00 0.00 O ATOM 0 H GLY W 16 9.044 10.187 -1.807 1.00 0.00 H new ATOM 0 HA2 GLY W 16 9.106 10.066 -4.070 1.00 0.00 H new ATOM 0 HA3 GLY W 16 10.856 9.973 -4.046 1.00 0.00 H new ATOM 225 N LYS W 17 9.198 7.383 -2.937 1.00 0.00 N ATOM 226 CA LYS W 17 9.081 5.939 -3.047 1.00 0.00 C ATOM 227 C LYS W 17 7.625 5.525 -3.174 1.00 0.00 C ATOM 228 O LYS W 17 6.727 6.202 -2.669 1.00 0.00 O ATOM 229 CB LYS W 17 9.702 5.251 -1.825 1.00 0.00 C ATOM 230 CG LYS W 17 11.164 5.599 -1.604 1.00 0.00 C ATOM 231 CD LYS W 17 12.003 5.256 -2.817 1.00 0.00 C ATOM 232 CE LYS W 17 13.477 5.571 -2.590 1.00 0.00 C ATOM 233 NZ LYS W 17 13.717 7.005 -2.267 1.00 0.00 N ATOM 0 H LYS W 17 8.723 7.788 -2.130 1.00 0.00 H new ATOM 0 HA LYS W 17 9.618 5.629 -3.943 1.00 0.00 H new ATOM 0 HB2 LYS W 17 9.134 5.527 -0.936 1.00 0.00 H new ATOM 0 HB3 LYS W 17 9.608 4.171 -1.941 1.00 0.00 H new ATOM 0 HG2 LYS W 17 11.257 6.663 -1.384 1.00 0.00 H new ATOM 0 HG3 LYS W 17 11.541 5.060 -0.735 1.00 0.00 H new ATOM 0 HD2 LYS W 17 11.889 4.198 -3.051 1.00 0.00 H new ATOM 0 HD3 LYS W 17 11.640 5.814 -3.680 1.00 0.00 H new ATOM 0 HE2 LYS W 17 13.855 4.952 -1.777 1.00 0.00 H new ATOM 0 HE3 LYS W 17 14.043 5.305 -3.483 1.00 0.00 H new ATOM 0 HZ1 LYS W 17 14.621 7.308 -2.683 1.00 0.00 H new ATOM 0 HZ2 LYS W 17 12.945 7.583 -2.658 1.00 0.00 H new ATOM 0 HZ3 LYS W 17 13.752 7.127 -1.235 1.00 0.00 H new ATOM 247 N THR W 18 7.407 4.423 -3.867 1.00 0.00 N ATOM 248 CA THR W 18 6.089 3.823 -3.973 1.00 0.00 C ATOM 249 C THR W 18 5.967 2.677 -2.983 1.00 0.00 C ATOM 250 O THR W 18 6.494 1.591 -3.220 1.00 0.00 O ATOM 251 CB THR W 18 5.829 3.303 -5.406 1.00 0.00 C ATOM 252 OG1 THR W 18 5.829 4.400 -6.328 1.00 0.00 O ATOM 253 CG2 THR W 18 4.505 2.542 -5.501 1.00 0.00 C ATOM 0 H THR W 18 8.136 3.919 -4.371 1.00 0.00 H new ATOM 0 HA THR W 18 5.346 4.587 -3.745 1.00 0.00 H new ATOM 0 HB THR W 18 6.630 2.609 -5.660 1.00 0.00 H new ATOM 0 HG1 THR W 18 5.666 4.065 -7.235 1.00 0.00 H new ATOM 0 HG21 THR W 18 4.359 2.193 -6.523 1.00 0.00 H new ATOM 0 HG22 THR W 18 4.527 1.687 -4.825 1.00 0.00 H new ATOM 0 HG23 THR W 18 3.684 3.203 -5.222 1.00 0.00 H new ATOM 261 N TYR W 19 5.313 2.926 -1.858 1.00 0.00 N ATOM 262 CA TYR W 19 5.104 1.871 -0.889 1.00 0.00 C ATOM 263 C TYR W 19 3.688 1.334 -1.017 1.00 0.00 C ATOM 264 O TYR W 19 2.800 2.000 -1.565 1.00 0.00 O ATOM 265 CB TYR W 19 5.410 2.343 0.556 1.00 0.00 C ATOM 266 CG TYR W 19 4.296 3.075 1.299 1.00 0.00 C ATOM 267 CD1 TYR W 19 3.184 2.398 1.796 1.00 0.00 C ATOM 268 CD2 TYR W 19 4.379 4.440 1.548 1.00 0.00 C ATOM 269 CE1 TYR W 19 2.201 3.059 2.497 1.00 0.00 C ATOM 270 CE2 TYR W 19 3.401 5.103 2.259 1.00 0.00 C ATOM 271 CZ TYR W 19 2.313 4.408 2.731 1.00 0.00 C ATOM 272 OH TYR W 19 1.337 5.056 3.446 1.00 0.00 O ATOM 0 H TYR W 19 4.926 3.834 -1.600 1.00 0.00 H new ATOM 0 HA TYR W 19 5.805 1.063 -1.101 1.00 0.00 H new ATOM 0 HB2 TYR W 19 5.692 1.470 1.144 1.00 0.00 H new ATOM 0 HB3 TYR W 19 6.280 2.998 0.521 1.00 0.00 H new ATOM 0 HD1 TYR W 19 3.092 1.335 1.628 1.00 0.00 H new ATOM 0 HD2 TYR W 19 5.228 4.994 1.176 1.00 0.00 H new ATOM 0 HE1 TYR W 19 1.342 2.517 2.863 1.00 0.00 H new ATOM 0 HE2 TYR W 19 3.489 6.163 2.444 1.00 0.00 H new ATOM 0 HH TYR W 19 1.664 5.938 3.721 1.00 0.00 H new ATOM 282 N TYR W 20 3.490 0.141 -0.504 1.00 0.00 N ATOM 283 CA TYR W 20 2.200 -0.487 -0.467 1.00 0.00 C ATOM 284 C TYR W 20 1.720 -0.496 0.974 1.00 0.00 C ATOM 285 O TYR W 20 2.513 -0.602 1.909 1.00 0.00 O ATOM 286 CB TYR W 20 2.305 -1.925 -0.975 1.00 0.00 C ATOM 287 CG TYR W 20 2.878 -2.076 -2.366 1.00 0.00 C ATOM 288 CD1 TYR W 20 2.058 -2.030 -3.484 1.00 0.00 C ATOM 289 CD2 TYR W 20 4.240 -2.285 -2.559 1.00 0.00 C ATOM 290 CE1 TYR W 20 2.574 -2.184 -4.753 1.00 0.00 C ATOM 291 CE2 TYR W 20 4.763 -2.439 -3.823 1.00 0.00 C ATOM 292 CZ TYR W 20 3.929 -2.391 -4.917 1.00 0.00 C ATOM 293 OH TYR W 20 4.449 -2.551 -6.181 1.00 0.00 O ATOM 0 H TYR W 20 4.235 -0.424 -0.096 1.00 0.00 H new ATOM 0 HA TYR W 20 1.501 0.059 -1.101 1.00 0.00 H new ATOM 0 HB2 TYR W 20 2.923 -2.494 -0.281 1.00 0.00 H new ATOM 0 HB3 TYR W 20 1.311 -2.373 -0.958 1.00 0.00 H new ATOM 0 HD1 TYR W 20 0.997 -1.871 -3.358 1.00 0.00 H new ATOM 0 HD2 TYR W 20 4.898 -2.327 -1.703 1.00 0.00 H new ATOM 0 HE1 TYR W 20 1.922 -2.143 -5.613 1.00 0.00 H new ATOM 0 HE2 TYR W 20 5.823 -2.597 -3.956 1.00 0.00 H new ATOM 0 HH TYR W 20 5.418 -2.686 -6.121 1.00 0.00 H new ATOM 303 N TYR W 21 0.442 -0.344 1.168 1.00 0.00 N ATOM 304 CA TYR W 21 -0.078 -0.309 2.513 1.00 0.00 C ATOM 305 C TYR W 21 -1.298 -1.201 2.609 1.00 0.00 C ATOM 306 O TYR W 21 -2.372 -0.882 2.089 1.00 0.00 O ATOM 307 CB TYR W 21 -0.381 1.128 2.917 1.00 0.00 C ATOM 308 CG TYR W 21 -0.215 1.419 4.398 1.00 0.00 C ATOM 309 CD1 TYR W 21 1.054 1.537 4.992 1.00 0.00 C ATOM 310 CD2 TYR W 21 -1.328 1.633 5.196 1.00 0.00 C ATOM 311 CE1 TYR W 21 1.185 1.848 6.331 1.00 0.00 C ATOM 312 CE2 TYR W 21 -1.197 1.954 6.530 1.00 0.00 C ATOM 313 CZ TYR W 21 0.057 2.060 7.096 1.00 0.00 C ATOM 314 OH TYR W 21 0.180 2.380 8.433 1.00 0.00 O ATOM 0 H TYR W 21 -0.253 -0.243 0.429 1.00 0.00 H new ATOM 0 HA TYR W 21 0.667 -0.691 3.211 1.00 0.00 H new ATOM 0 HB2 TYR W 21 0.272 1.795 2.354 1.00 0.00 H new ATOM 0 HB3 TYR W 21 -1.405 1.365 2.627 1.00 0.00 H new ATOM 0 HD1 TYR W 21 1.939 1.382 4.392 1.00 0.00 H new ATOM 0 HD2 TYR W 21 -2.315 1.547 4.765 1.00 0.00 H new ATOM 0 HE1 TYR W 21 2.166 1.925 6.777 1.00 0.00 H new ATOM 0 HE2 TYR W 21 -2.077 2.123 7.133 1.00 0.00 H new ATOM 0 HH TYR W 21 -0.711 2.497 8.825 1.00 0.00 H new ATOM 324 N ASN W 22 -1.086 -2.342 3.239 1.00 0.00 N ATOM 325 CA ASN W 22 -2.091 -3.376 3.369 1.00 0.00 C ATOM 326 C ASN W 22 -3.276 -2.858 4.152 1.00 0.00 C ATOM 327 O ASN W 22 -3.255 -2.858 5.380 1.00 0.00 O ATOM 328 CB ASN W 22 -1.549 -4.605 4.120 1.00 0.00 C ATOM 329 CG ASN W 22 -0.127 -5.013 3.746 1.00 0.00 C ATOM 330 OD1 ASN W 22 0.690 -4.192 3.356 1.00 0.00 O ATOM 331 ND2 ASN W 22 0.182 -6.296 3.887 1.00 0.00 N ATOM 0 H ASN W 22 -0.197 -2.578 3.680 1.00 0.00 H new ATOM 0 HA ASN W 22 -2.381 -3.661 2.358 1.00 0.00 H new ATOM 0 HB2 ASN W 22 -1.583 -4.402 5.190 1.00 0.00 H new ATOM 0 HB3 ASN W 22 -2.214 -5.448 3.934 1.00 0.00 H new ATOM 0 HD21 ASN W 22 1.124 -6.621 3.668 1.00 0.00 H new ATOM 0 HD22 ASN W 22 -0.522 -6.957 4.215 1.00 0.00 H new ATOM 338 N ASN W 23 -4.318 -2.440 3.466 1.00 0.00 N ATOM 339 CA ASN W 23 -5.529 -2.023 4.150 1.00 0.00 C ATOM 340 C ASN W 23 -6.242 -3.272 4.702 1.00 0.00 C ATOM 341 O ASN W 23 -7.301 -3.186 5.317 1.00 0.00 O ATOM 342 CB ASN W 23 -6.432 -1.221 3.195 1.00 0.00 C ATOM 343 CG ASN W 23 -7.617 -0.564 3.885 1.00 0.00 C ATOM 344 OD1 ASN W 23 -7.474 0.479 4.525 1.00 0.00 O ATOM 345 ND2 ASN W 23 -8.806 -1.130 3.714 1.00 0.00 N ATOM 0 H ASN W 23 -4.355 -2.379 2.448 1.00 0.00 H new ATOM 0 HA ASN W 23 -5.284 -1.366 4.984 1.00 0.00 H new ATOM 0 HB2 ASN W 23 -5.835 -0.452 2.705 1.00 0.00 H new ATOM 0 HB3 ASN W 23 -6.800 -1.885 2.413 1.00 0.00 H new ATOM 0 HD21 ASN W 23 -9.638 -0.701 4.119 1.00 0.00 H new ATOM 0 HD22 ASN W 23 -8.887 -1.994 3.178 1.00 0.00 H new ATOM 352 N ARG W 24 -5.613 -4.438 4.469 1.00 0.00 N ATOM 353 CA ARG W 24 -6.092 -5.726 4.976 1.00 0.00 C ATOM 354 C ARG W 24 -6.258 -5.689 6.501 1.00 0.00 C ATOM 355 O ARG W 24 -7.354 -5.483 7.014 1.00 0.00 O ATOM 356 CB ARG W 24 -5.121 -6.848 4.591 1.00 0.00 C ATOM 357 CG ARG W 24 -5.588 -8.230 5.030 1.00 0.00 C ATOM 358 CD ARG W 24 -4.560 -9.302 4.703 1.00 0.00 C ATOM 359 NE ARG W 24 -4.927 -10.608 5.241 1.00 0.00 N ATOM 360 CZ ARG W 24 -4.128 -11.679 5.208 1.00 0.00 C ATOM 361 NH1 ARG W 24 -2.966 -11.618 4.570 1.00 0.00 N ATOM 362 NH2 ARG W 24 -4.507 -12.820 5.771 1.00 0.00 N ATOM 0 H ARG W 24 -4.755 -4.508 3.921 1.00 0.00 H new ATOM 0 HA ARG W 24 -7.064 -5.922 4.524 1.00 0.00 H new ATOM 0 HB2 ARG W 24 -4.985 -6.845 3.510 1.00 0.00 H new ATOM 0 HB3 ARG W 24 -4.147 -6.644 5.035 1.00 0.00 H new ATOM 0 HG2 ARG W 24 -5.780 -8.225 6.103 1.00 0.00 H new ATOM 0 HG3 ARG W 24 -6.531 -8.468 4.538 1.00 0.00 H new ATOM 0 HD2 ARG W 24 -4.448 -9.376 3.621 1.00 0.00 H new ATOM 0 HD3 ARG W 24 -3.591 -9.006 5.104 1.00 0.00 H new ATOM 0 HE ARG W 24 -5.848 -10.710 5.668 1.00 0.00 H new ATOM 0 HH11 ARG W 24 -2.684 -10.755 4.106 1.00 0.00 H new ATOM 0 HH12 ARG W 24 -2.355 -12.434 4.544 1.00 0.00 H new ATOM 0 HH21 ARG W 24 -5.414 -12.884 6.233 1.00 0.00 H new ATOM 0 HH22 ARG W 24 -3.891 -13.633 5.741 1.00 0.00 H new ATOM 376 N THR W 25 -5.152 -5.906 7.210 1.00 0.00 N ATOM 377 CA THR W 25 -5.126 -5.833 8.666 1.00 0.00 C ATOM 378 C THR W 25 -4.555 -4.497 9.132 1.00 0.00 C ATOM 379 O THR W 25 -4.103 -4.370 10.270 1.00 0.00 O ATOM 380 CB THR W 25 -4.278 -6.977 9.253 1.00 0.00 C ATOM 381 OG1 THR W 25 -3.012 -7.046 8.578 1.00 0.00 O ATOM 382 CG2 THR W 25 -4.999 -8.307 9.125 1.00 0.00 C ATOM 0 H THR W 25 -4.251 -6.137 6.791 1.00 0.00 H new ATOM 0 HA THR W 25 -6.153 -5.927 9.019 1.00 0.00 H new ATOM 0 HB THR W 25 -4.115 -6.772 10.311 1.00 0.00 H new ATOM 0 HG1 THR W 25 -2.478 -7.775 8.958 1.00 0.00 H new ATOM 0 HG21 THR W 25 -4.380 -9.099 9.547 1.00 0.00 H new ATOM 0 HG22 THR W 25 -5.946 -8.261 9.664 1.00 0.00 H new ATOM 0 HG23 THR W 25 -5.190 -8.517 8.073 1.00 0.00 H new ATOM 390 N LEU W 26 -4.587 -3.510 8.239 1.00 0.00 N ATOM 391 CA LEU W 26 -3.897 -2.240 8.450 1.00 0.00 C ATOM 392 C LEU W 26 -2.398 -2.499 8.613 1.00 0.00 C ATOM 393 O LEU W 26 -1.749 -2.044 9.555 1.00 0.00 O ATOM 394 CB LEU W 26 -4.471 -1.477 9.649 1.00 0.00 C ATOM 395 CG LEU W 26 -4.050 -0.009 9.740 1.00 0.00 C ATOM 396 CD1 LEU W 26 -4.346 0.706 8.431 1.00 0.00 C ATOM 397 CD2 LEU W 26 -4.768 0.675 10.890 1.00 0.00 C ATOM 0 H LEU W 26 -5.089 -3.568 7.353 1.00 0.00 H new ATOM 0 HA LEU W 26 -4.053 -1.606 7.577 1.00 0.00 H new ATOM 0 HB2 LEU W 26 -5.559 -1.526 9.605 1.00 0.00 H new ATOM 0 HB3 LEU W 26 -4.166 -1.985 10.564 1.00 0.00 H new ATOM 0 HG LEU W 26 -2.977 0.035 9.926 1.00 0.00 H new ATOM 0 HD11 LEU W 26 -4.042 1.750 8.510 1.00 0.00 H new ATOM 0 HD12 LEU W 26 -3.794 0.227 7.622 1.00 0.00 H new ATOM 0 HD13 LEU W 26 -5.415 0.655 8.222 1.00 0.00 H new ATOM 0 HD21 LEU W 26 -4.459 1.719 10.943 1.00 0.00 H new ATOM 0 HD22 LEU W 26 -5.845 0.623 10.729 1.00 0.00 H new ATOM 0 HD23 LEU W 26 -4.517 0.174 11.825 1.00 0.00 H new ATOM 409 N GLU W 27 -1.876 -3.235 7.652 1.00 0.00 N ATOM 410 CA GLU W 27 -0.477 -3.616 7.602 1.00 0.00 C ATOM 411 C GLU W 27 0.230 -2.721 6.593 1.00 0.00 C ATOM 412 O GLU W 27 -0.424 -2.039 5.807 1.00 0.00 O ATOM 413 CB GLU W 27 -0.367 -5.091 7.174 1.00 0.00 C ATOM 414 CG GLU W 27 1.055 -5.609 7.071 1.00 0.00 C ATOM 415 CD GLU W 27 1.821 -5.487 8.371 1.00 0.00 C ATOM 416 OE1 GLU W 27 2.363 -4.396 8.647 1.00 0.00 O ATOM 417 OE2 GLU W 27 1.883 -6.483 9.120 1.00 0.00 O ATOM 0 H GLU W 27 -2.422 -3.592 6.868 1.00 0.00 H new ATOM 0 HA GLU W 27 -0.014 -3.500 8.582 1.00 0.00 H new ATOM 0 HB2 GLU W 27 -0.914 -5.706 7.889 1.00 0.00 H new ATOM 0 HB3 GLU W 27 -0.856 -5.214 6.208 1.00 0.00 H new ATOM 0 HG2 GLU W 27 1.034 -6.655 6.764 1.00 0.00 H new ATOM 0 HG3 GLU W 27 1.582 -5.058 6.292 1.00 0.00 H new ATOM 424 N SER W 28 1.545 -2.683 6.624 1.00 0.00 N ATOM 425 CA SER W 28 2.279 -1.989 5.589 1.00 0.00 C ATOM 426 C SER W 28 3.110 -2.962 4.765 1.00 0.00 C ATOM 427 O SER W 28 3.455 -4.049 5.231 1.00 0.00 O ATOM 428 CB SER W 28 3.167 -0.907 6.188 1.00 0.00 C ATOM 429 OG SER W 28 4.057 -1.451 7.156 1.00 0.00 O ATOM 0 H SER W 28 2.121 -3.118 7.344 1.00 0.00 H new ATOM 0 HA SER W 28 1.555 -1.513 4.928 1.00 0.00 H new ATOM 0 HB2 SER W 28 3.738 -0.422 5.397 1.00 0.00 H new ATOM 0 HB3 SER W 28 2.547 -0.139 6.651 1.00 0.00 H new ATOM 0 HG SER W 28 4.010 -0.920 7.979 1.00 0.00 H new ATOM 435 N THR W 29 3.425 -2.560 3.544 1.00 0.00 N ATOM 436 CA THR W 29 4.314 -3.309 2.683 1.00 0.00 C ATOM 437 C THR W 29 5.166 -2.360 1.859 1.00 0.00 C ATOM 438 O THR W 29 4.697 -1.711 0.942 1.00 0.00 O ATOM 439 CB THR W 29 3.547 -4.249 1.744 1.00 0.00 C ATOM 440 OG1 THR W 29 2.285 -3.682 1.383 1.00 0.00 O ATOM 441 CG2 THR W 29 3.325 -5.579 2.409 1.00 0.00 C ATOM 0 H THR W 29 3.068 -1.702 3.125 1.00 0.00 H new ATOM 0 HA THR W 29 4.950 -3.918 3.326 1.00 0.00 H new ATOM 0 HB THR W 29 4.143 -4.389 0.842 1.00 0.00 H new ATOM 0 HG1 THR W 29 1.663 -3.762 2.136 1.00 0.00 H new ATOM 0 HG21 THR W 29 2.780 -6.237 1.733 1.00 0.00 H new ATOM 0 HG22 THR W 29 4.287 -6.028 2.655 1.00 0.00 H new ATOM 0 HG23 THR W 29 2.747 -5.437 3.322 1.00 0.00 H new ATOM 449 N TRP W 30 6.428 -2.295 2.186 1.00 0.00 N ATOM 450 CA TRP W 30 7.323 -1.344 1.542 1.00 0.00 C ATOM 451 C TRP W 30 7.557 -1.755 0.096 1.00 0.00 C ATOM 452 O TRP W 30 7.496 -0.933 -0.815 1.00 0.00 O ATOM 453 CB TRP W 30 8.636 -1.288 2.299 1.00 0.00 C ATOM 454 CG TRP W 30 8.791 -0.093 3.194 1.00 0.00 C ATOM 455 CD1 TRP W 30 8.423 0.034 4.513 1.00 0.00 C ATOM 456 CD2 TRP W 30 9.359 1.164 2.822 1.00 0.00 C ATOM 457 NE1 TRP W 30 8.812 1.257 4.986 1.00 0.00 N ATOM 458 CE2 TRP W 30 9.376 1.972 3.972 1.00 0.00 C ATOM 459 CE3 TRP W 30 9.879 1.677 1.636 1.00 0.00 C ATOM 460 CZ2 TRP W 30 9.895 3.262 3.968 1.00 0.00 C ATOM 461 CZ3 TRP W 30 10.381 2.963 1.626 1.00 0.00 C ATOM 462 CH2 TRP W 30 10.392 3.742 2.790 1.00 0.00 C ATOM 0 H TRP W 30 6.869 -2.884 2.892 1.00 0.00 H new ATOM 0 HA TRP W 30 6.870 -0.353 1.552 1.00 0.00 H new ATOM 0 HB2 TRP W 30 8.732 -2.191 2.901 1.00 0.00 H new ATOM 0 HB3 TRP W 30 9.455 -1.296 1.580 1.00 0.00 H new ATOM 0 HD1 TRP W 30 7.905 -0.719 5.089 1.00 0.00 H new ATOM 0 HE1 TRP W 30 8.698 1.583 5.946 1.00 0.00 H new ATOM 0 HE3 TRP W 30 9.889 1.078 0.738 1.00 0.00 H new ATOM 0 HZ2 TRP W 30 9.905 3.863 4.865 1.00 0.00 H new ATOM 0 HZ3 TRP W 30 10.771 3.375 0.707 1.00 0.00 H new ATOM 0 HH2 TRP W 30 10.801 4.741 2.755 1.00 0.00 H new ATOM 473 N GLU W 31 7.833 -3.031 -0.098 1.00 0.00 N ATOM 474 CA GLU W 31 7.901 -3.599 -1.430 1.00 0.00 C ATOM 475 C GLU W 31 6.660 -4.439 -1.702 1.00 0.00 C ATOM 476 O GLU W 31 5.768 -4.522 -0.856 1.00 0.00 O ATOM 477 CB GLU W 31 9.159 -4.437 -1.596 1.00 0.00 C ATOM 478 CG GLU W 31 9.221 -5.635 -0.670 1.00 0.00 C ATOM 479 CD GLU W 31 10.621 -6.197 -0.534 1.00 0.00 C ATOM 480 OE1 GLU W 31 11.037 -7.001 -1.393 1.00 0.00 O ATOM 481 OE2 GLU W 31 11.310 -5.838 0.447 1.00 0.00 O ATOM 0 H GLU W 31 8.014 -3.696 0.654 1.00 0.00 H new ATOM 0 HA GLU W 31 7.940 -2.784 -2.153 1.00 0.00 H new ATOM 0 HB2 GLU W 31 9.220 -4.783 -2.628 1.00 0.00 H new ATOM 0 HB3 GLU W 31 10.030 -3.807 -1.419 1.00 0.00 H new ATOM 0 HG2 GLU W 31 8.852 -5.347 0.315 1.00 0.00 H new ATOM 0 HG3 GLU W 31 8.556 -6.413 -1.045 1.00 0.00 H new ATOM 488 N LYS W 32 6.620 -5.081 -2.866 1.00 0.00 N ATOM 489 CA LYS W 32 5.441 -5.830 -3.287 1.00 0.00 C ATOM 490 C LYS W 32 5.096 -6.954 -2.306 1.00 0.00 C ATOM 491 O LYS W 32 5.940 -7.786 -1.966 1.00 0.00 O ATOM 492 CB LYS W 32 5.627 -6.397 -4.700 1.00 0.00 C ATOM 493 CG LYS W 32 6.823 -7.329 -4.846 1.00 0.00 C ATOM 494 CD LYS W 32 6.920 -7.905 -6.253 1.00 0.00 C ATOM 495 CE LYS W 32 5.717 -8.776 -6.592 1.00 0.00 C ATOM 496 NZ LYS W 32 5.642 -9.985 -5.724 1.00 0.00 N ATOM 0 H LYS W 32 7.391 -5.097 -3.534 1.00 0.00 H new ATOM 0 HA LYS W 32 4.606 -5.130 -3.297 1.00 0.00 H new ATOM 0 HB2 LYS W 32 4.724 -6.936 -4.985 1.00 0.00 H new ATOM 0 HB3 LYS W 32 5.738 -5.569 -5.400 1.00 0.00 H new ATOM 0 HG2 LYS W 32 7.738 -6.786 -4.611 1.00 0.00 H new ATOM 0 HG3 LYS W 32 6.741 -8.142 -4.125 1.00 0.00 H new ATOM 0 HD2 LYS W 32 6.994 -7.091 -6.974 1.00 0.00 H new ATOM 0 HD3 LYS W 32 7.832 -8.495 -6.342 1.00 0.00 H new ATOM 0 HE2 LYS W 32 4.803 -8.192 -6.480 1.00 0.00 H new ATOM 0 HE3 LYS W 32 5.774 -9.082 -7.637 1.00 0.00 H new ATOM 0 HZ1 LYS W 32 4.928 -10.640 -6.102 1.00 0.00 H new ATOM 0 HZ2 LYS W 32 6.569 -10.456 -5.704 1.00 0.00 H new ATOM 0 HZ3 LYS W 32 5.376 -9.703 -4.759 1.00 0.00 H new ATOM 510 N PRO W 33 3.848 -6.956 -1.814 1.00 0.00 N ATOM 511 CA PRO W 33 3.323 -8.021 -0.950 1.00 0.00 C ATOM 512 C PRO W 33 3.460 -9.406 -1.580 1.00 0.00 C ATOM 513 O PRO W 33 3.552 -9.540 -2.803 1.00 0.00 O ATOM 514 CB PRO W 33 1.840 -7.656 -0.813 1.00 0.00 C ATOM 515 CG PRO W 33 1.799 -6.182 -1.010 1.00 0.00 C ATOM 516 CD PRO W 33 2.864 -5.880 -2.024 1.00 0.00 C ATOM 0 HA PRO W 33 3.862 -8.080 -0.005 1.00 0.00 H new ATOM 0 HB2 PRO W 33 1.234 -8.173 -1.557 1.00 0.00 H new ATOM 0 HB3 PRO W 33 1.451 -7.937 0.166 1.00 0.00 H new ATOM 0 HG2 PRO W 33 0.819 -5.861 -1.363 1.00 0.00 H new ATOM 0 HG3 PRO W 33 1.988 -5.656 -0.074 1.00 0.00 H new ATOM 0 HD2 PRO W 33 2.467 -5.890 -3.039 1.00 0.00 H new ATOM 0 HD3 PRO W 33 3.304 -4.896 -1.864 1.00 0.00 H new ATOM 524 N GLN W 34 3.465 -10.437 -0.743 1.00 0.00 N ATOM 525 CA GLN W 34 3.482 -11.817 -1.228 1.00 0.00 C ATOM 526 C GLN W 34 2.158 -12.138 -1.921 1.00 0.00 C ATOM 527 O GLN W 34 2.100 -12.972 -2.823 1.00 0.00 O ATOM 528 CB GLN W 34 3.715 -12.787 -0.064 1.00 0.00 C ATOM 529 CG GLN W 34 3.784 -14.257 -0.462 1.00 0.00 C ATOM 530 CD GLN W 34 4.986 -14.587 -1.322 1.00 0.00 C ATOM 531 OE1 GLN W 34 6.046 -13.970 -1.209 1.00 0.00 O ATOM 532 NE2 GLN W 34 4.828 -15.575 -2.181 1.00 0.00 N ATOM 0 H GLN W 34 3.458 -10.347 0.273 1.00 0.00 H new ATOM 0 HA GLN W 34 4.297 -11.930 -1.943 1.00 0.00 H new ATOM 0 HB2 GLN W 34 4.645 -12.516 0.436 1.00 0.00 H new ATOM 0 HB3 GLN W 34 2.913 -12.659 0.663 1.00 0.00 H new ATOM 0 HG2 GLN W 34 3.811 -14.870 0.439 1.00 0.00 H new ATOM 0 HG3 GLN W 34 2.875 -14.524 -1.002 1.00 0.00 H new ATOM 0 HE21 GLN W 34 3.932 -16.060 -2.242 1.00 0.00 H new ATOM 0 HE22 GLN W 34 5.601 -15.855 -2.784 1.00 0.00 H new ATOM 541 N GLU W 35 1.108 -11.447 -1.488 1.00 0.00 N ATOM 542 CA GLU W 35 -0.234 -11.639 -2.026 1.00 0.00 C ATOM 543 C GLU W 35 -0.462 -10.744 -3.244 1.00 0.00 C ATOM 544 O GLU W 35 -1.554 -10.714 -3.813 1.00 0.00 O ATOM 545 CB GLU W 35 -1.259 -11.315 -0.941 1.00 0.00 C ATOM 546 CG GLU W 35 -1.074 -12.120 0.331 1.00 0.00 C ATOM 547 CD GLU W 35 -1.703 -11.451 1.536 1.00 0.00 C ATOM 548 OE1 GLU W 35 -2.911 -11.143 1.486 1.00 0.00 O ATOM 549 OE2 GLU W 35 -0.988 -11.223 2.535 1.00 0.00 O ATOM 0 H GLU W 35 1.163 -10.739 -0.755 1.00 0.00 H new ATOM 0 HA GLU W 35 -0.345 -12.676 -2.341 1.00 0.00 H new ATOM 0 HB2 GLU W 35 -1.198 -10.254 -0.701 1.00 0.00 H new ATOM 0 HB3 GLU W 35 -2.260 -11.496 -1.333 1.00 0.00 H new ATOM 0 HG2 GLU W 35 -1.512 -13.109 0.198 1.00 0.00 H new ATOM 0 HG3 GLU W 35 -0.009 -12.265 0.514 1.00 0.00 H new ATOM 556 N LEU W 36 0.574 -10.012 -3.625 1.00 0.00 N ATOM 557 CA LEU W 36 0.521 -9.115 -4.767 1.00 0.00 C ATOM 558 C LEU W 36 0.732 -9.907 -6.058 1.00 0.00 C ATOM 559 O LEU W 36 1.833 -10.378 -6.336 1.00 0.00 O ATOM 560 CB LEU W 36 1.604 -8.038 -4.595 1.00 0.00 C ATOM 561 CG LEU W 36 1.391 -6.688 -5.311 1.00 0.00 C ATOM 562 CD1 LEU W 36 1.071 -6.867 -6.785 1.00 0.00 C ATOM 563 CD2 LEU W 36 0.304 -5.876 -4.623 1.00 0.00 C ATOM 0 H LEU W 36 1.476 -10.024 -3.149 1.00 0.00 H new ATOM 0 HA LEU W 36 -0.455 -8.633 -4.826 1.00 0.00 H new ATOM 0 HB2 LEU W 36 1.713 -7.839 -3.529 1.00 0.00 H new ATOM 0 HB3 LEU W 36 2.550 -8.455 -4.940 1.00 0.00 H new ATOM 0 HG LEU W 36 2.331 -6.140 -5.246 1.00 0.00 H new ATOM 0 HD11 LEU W 36 0.929 -5.890 -7.248 1.00 0.00 H new ATOM 0 HD12 LEU W 36 1.895 -7.385 -7.276 1.00 0.00 H new ATOM 0 HD13 LEU W 36 0.159 -7.454 -6.891 1.00 0.00 H new ATOM 0 HD21 LEU W 36 0.172 -4.929 -5.146 1.00 0.00 H new ATOM 0 HD22 LEU W 36 -0.632 -6.434 -4.640 1.00 0.00 H new ATOM 0 HD23 LEU W 36 0.593 -5.683 -3.590 1.00 0.00 H new ATOM 575 N LYS W 37 -0.334 -10.056 -6.826 1.00 0.00 N ATOM 576 CA LYS W 37 -0.283 -10.794 -8.076 1.00 0.00 C ATOM 577 C LYS W 37 -0.317 -9.836 -9.254 1.00 0.00 C ATOM 578 O LYS W 37 -1.340 -9.145 -9.421 1.00 0.00 O ATOM 579 CB LYS W 37 -1.447 -11.785 -8.169 1.00 0.00 C ATOM 580 CG LYS W 37 -1.292 -12.985 -7.253 1.00 0.00 C ATOM 581 CD LYS W 37 -2.494 -13.907 -7.343 1.00 0.00 C ATOM 582 CE LYS W 37 -2.233 -15.224 -6.632 1.00 0.00 C ATOM 583 NZ LYS W 37 -1.862 -15.028 -5.204 1.00 0.00 N ATOM 584 OXT LYS W 37 0.666 -9.796 -10.018 1.00 0.00 O ATOM 0 H LYS W 37 -1.252 -9.672 -6.603 1.00 0.00 H new ATOM 0 HA LYS W 37 0.651 -11.356 -8.104 1.00 0.00 H new ATOM 0 HB2 LYS W 37 -2.375 -11.268 -7.924 1.00 0.00 H new ATOM 0 HB3 LYS W 37 -1.537 -12.132 -9.198 1.00 0.00 H new ATOM 0 HG2 LYS W 37 -0.389 -13.534 -7.520 1.00 0.00 H new ATOM 0 HG3 LYS W 37 -1.167 -12.646 -6.225 1.00 0.00 H new ATOM 0 HD2 LYS W 37 -3.363 -13.419 -6.902 1.00 0.00 H new ATOM 0 HD3 LYS W 37 -2.732 -14.097 -8.390 1.00 0.00 H new ATOM 0 HE2 LYS W 37 -3.123 -15.850 -6.692 1.00 0.00 H new ATOM 0 HE3 LYS W 37 -1.433 -15.759 -7.143 1.00 0.00 H new ATOM 0 HZ1 LYS W 37 -0.979 -15.540 -5.001 1.00 0.00 H new ATOM 0 HZ2 LYS W 37 -1.725 -14.014 -5.017 1.00 0.00 H new ATOM 0 HZ3 LYS W 37 -2.622 -15.393 -4.595 1.00 0.00 H new TER 598 LYS W 37 ATOM 599 N PRO P 103 -10.056 11.508 1.233 1.00 0.00 N ATOM 600 CA PRO P 103 -9.114 10.411 1.457 1.00 0.00 C ATOM 601 C PRO P 103 -7.718 10.916 1.806 1.00 0.00 C ATOM 602 O PRO P 103 -7.045 11.545 0.984 1.00 0.00 O ATOM 603 CB PRO P 103 -9.103 9.675 0.118 1.00 0.00 C ATOM 604 CG PRO P 103 -10.444 9.936 -0.468 1.00 0.00 C ATOM 605 CD PRO P 103 -10.836 11.318 -0.008 1.00 0.00 C ATOM 0 HA PRO P 103 -9.407 9.782 2.298 1.00 0.00 H new ATOM 0 HB2 PRO P 103 -8.309 10.045 -0.531 1.00 0.00 H new ATOM 0 HB3 PRO P 103 -8.932 8.607 0.255 1.00 0.00 H new ATOM 0 HG2 PRO P 103 -10.412 9.881 -1.556 1.00 0.00 H new ATOM 0 HG3 PRO P 103 -11.168 9.193 -0.133 1.00 0.00 H new ATOM 0 HD2 PRO P 103 -10.591 12.073 -0.755 1.00 0.00 H new ATOM 0 HD3 PRO P 103 -11.908 11.389 0.178 1.00 0.00 H new ATOM 613 N THR P 104 -7.305 10.660 3.036 1.00 0.00 N ATOM 614 CA THR P 104 -6.007 11.107 3.512 1.00 0.00 C ATOM 615 C THR P 104 -5.023 9.943 3.433 1.00 0.00 C ATOM 616 O THR P 104 -5.432 8.791 3.585 1.00 0.00 O ATOM 617 CB THR P 104 -6.138 11.584 4.976 1.00 0.00 C ATOM 618 OG1 THR P 104 -7.391 12.259 5.131 1.00 0.00 O ATOM 619 CG2 THR P 104 -5.014 12.535 5.373 1.00 0.00 C ATOM 0 H THR P 104 -7.852 10.143 3.725 1.00 0.00 H new ATOM 0 HA THR P 104 -5.646 11.931 2.897 1.00 0.00 H new ATOM 0 HB THR P 104 -6.079 10.707 5.621 1.00 0.00 H new ATOM 0 HG1 THR P 104 -7.486 12.565 6.057 1.00 0.00 H new ATOM 0 HG21 THR P 104 -5.148 12.844 6.410 1.00 0.00 H new ATOM 0 HG22 THR P 104 -4.054 12.029 5.266 1.00 0.00 H new ATOM 0 HG23 THR P 104 -5.035 13.413 4.727 1.00 0.00 H new ATOM 627 N PRO P 105 -3.726 10.204 3.197 1.00 0.00 N ATOM 628 CA PRO P 105 -2.732 9.138 3.140 1.00 0.00 C ATOM 629 C PRO P 105 -2.324 8.647 4.529 1.00 0.00 C ATOM 630 O PRO P 105 -2.320 9.412 5.497 1.00 0.00 O ATOM 631 CB PRO P 105 -1.564 9.822 2.423 1.00 0.00 C ATOM 632 CG PRO P 105 -1.645 11.233 2.881 1.00 0.00 C ATOM 633 CD PRO P 105 -3.119 11.535 2.952 1.00 0.00 C ATOM 0 HA PRO P 105 -3.096 8.242 2.638 1.00 0.00 H new ATOM 0 HB2 PRO P 105 -0.610 9.369 2.691 1.00 0.00 H new ATOM 0 HB3 PRO P 105 -1.660 9.747 1.340 1.00 0.00 H new ATOM 0 HG2 PRO P 105 -1.169 11.361 3.853 1.00 0.00 H new ATOM 0 HG3 PRO P 105 -1.138 11.903 2.187 1.00 0.00 H new ATOM 0 HD2 PRO P 105 -3.348 12.236 3.755 1.00 0.00 H new ATOM 0 HD3 PRO P 105 -3.484 11.980 2.026 1.00 0.00 H new ATOM 641 N PRO P 106 -1.973 7.364 4.651 1.00 0.00 N ATOM 642 CA PRO P 106 -1.360 6.843 5.852 1.00 0.00 C ATOM 643 C PRO P 106 0.110 7.227 5.870 1.00 0.00 C ATOM 644 O PRO P 106 0.709 7.392 4.803 1.00 0.00 O ATOM 645 CB PRO P 106 -1.565 5.328 5.759 1.00 0.00 C ATOM 646 CG PRO P 106 -1.795 5.025 4.314 1.00 0.00 C ATOM 647 CD PRO P 106 -2.080 6.331 3.608 1.00 0.00 C ATOM 0 HA PRO P 106 -1.789 7.237 6.773 1.00 0.00 H new ATOM 0 HB2 PRO P 106 -0.692 4.794 6.134 1.00 0.00 H new ATOM 0 HB3 PRO P 106 -2.416 5.013 6.363 1.00 0.00 H new ATOM 0 HG2 PRO P 106 -0.920 4.540 3.881 1.00 0.00 H new ATOM 0 HG3 PRO P 106 -2.632 4.337 4.196 1.00 0.00 H new ATOM 0 HD2 PRO P 106 -1.366 6.508 2.804 1.00 0.00 H new ATOM 0 HD3 PRO P 106 -3.073 6.327 3.158 1.00 0.00 H new ATOM 655 N PRO P 107 0.720 7.428 7.039 1.00 0.00 N ATOM 656 CA PRO P 107 2.132 7.753 7.067 1.00 0.00 C ATOM 657 C PRO P 107 2.959 6.499 6.845 1.00 0.00 C ATOM 658 O PRO P 107 2.564 5.400 7.242 1.00 0.00 O ATOM 659 CB PRO P 107 2.336 8.292 8.481 1.00 0.00 C ATOM 660 CG PRO P 107 1.282 7.625 9.301 1.00 0.00 C ATOM 661 CD PRO P 107 0.116 7.369 8.380 1.00 0.00 C ATOM 0 HA PRO P 107 2.433 8.461 6.295 1.00 0.00 H new ATOM 0 HB2 PRO P 107 3.333 8.058 8.853 1.00 0.00 H new ATOM 0 HB3 PRO P 107 2.232 9.377 8.509 1.00 0.00 H new ATOM 0 HG2 PRO P 107 1.653 6.692 9.724 1.00 0.00 H new ATOM 0 HG3 PRO P 107 0.984 8.258 10.137 1.00 0.00 H new ATOM 0 HD2 PRO P 107 -0.342 6.399 8.572 1.00 0.00 H new ATOM 0 HD3 PRO P 107 -0.665 8.120 8.502 1.00 0.00 H new ATOM 669 N LEU P 108 4.113 6.670 6.228 1.00 0.00 N ATOM 670 CA LEU P 108 4.909 5.534 5.801 1.00 0.00 C ATOM 671 C LEU P 108 5.667 4.922 6.984 1.00 0.00 C ATOM 672 O LEU P 108 6.039 5.627 7.921 1.00 0.00 O ATOM 673 CB LEU P 108 5.824 6.020 4.655 1.00 0.00 C ATOM 674 CG LEU P 108 7.105 5.245 4.362 1.00 0.00 C ATOM 675 CD1 LEU P 108 6.817 4.006 3.540 1.00 0.00 C ATOM 676 CD2 LEU P 108 8.069 6.150 3.628 1.00 0.00 C ATOM 0 H LEU P 108 4.519 7.580 6.012 1.00 0.00 H new ATOM 0 HA LEU P 108 4.284 4.724 5.425 1.00 0.00 H new ATOM 0 HB2 LEU P 108 5.230 6.034 3.741 1.00 0.00 H new ATOM 0 HB3 LEU P 108 6.103 7.051 4.870 1.00 0.00 H new ATOM 0 HG LEU P 108 7.547 4.920 5.304 1.00 0.00 H new ATOM 0 HD11 LEU P 108 7.748 3.473 3.346 1.00 0.00 H new ATOM 0 HD12 LEU P 108 6.135 3.356 4.088 1.00 0.00 H new ATOM 0 HD13 LEU P 108 6.361 4.295 2.593 1.00 0.00 H new ATOM 0 HD21 LEU P 108 8.988 5.605 3.414 1.00 0.00 H new ATOM 0 HD22 LEU P 108 7.617 6.481 2.693 1.00 0.00 H new ATOM 0 HD23 LEU P 108 8.297 7.017 4.248 1.00 0.00 H new ATOM 688 N PRO P 109 5.896 3.596 6.955 1.00 0.00 N ATOM 689 CA PRO P 109 6.682 2.917 7.982 1.00 0.00 C ATOM 690 C PRO P 109 8.182 3.115 7.804 1.00 0.00 C ATOM 691 O PRO P 109 8.651 3.370 6.703 1.00 0.00 O ATOM 692 CB PRO P 109 6.343 1.428 7.806 1.00 0.00 C ATOM 693 CG PRO P 109 5.456 1.309 6.604 1.00 0.00 C ATOM 694 CD PRO P 109 5.285 2.662 5.997 1.00 0.00 C ATOM 0 HA PRO P 109 6.443 3.312 8.969 1.00 0.00 H new ATOM 0 HB2 PRO P 109 7.252 0.841 7.672 1.00 0.00 H new ATOM 0 HB3 PRO P 109 5.841 1.041 8.693 1.00 0.00 H new ATOM 0 HG2 PRO P 109 5.893 0.622 5.879 1.00 0.00 H new ATOM 0 HG3 PRO P 109 4.488 0.898 6.889 1.00 0.00 H new ATOM 0 HD2 PRO P 109 5.773 2.721 5.024 1.00 0.00 H new ATOM 0 HD3 PRO P 109 4.231 2.893 5.840 1.00 0.00 H new ATOM 702 N PRO P 110 8.943 3.018 8.902 1.00 0.00 N ATOM 703 CA PRO P 110 10.389 3.113 8.879 1.00 0.00 C ATOM 704 C PRO P 110 11.048 1.742 8.726 1.00 0.00 C ATOM 705 O PRO P 110 11.583 1.449 7.639 1.00 0.00 O ATOM 706 CB PRO P 110 10.712 3.735 10.243 1.00 0.00 C ATOM 707 CG PRO P 110 9.547 3.409 11.134 1.00 0.00 C ATOM 708 CD PRO P 110 8.453 2.823 10.272 1.00 0.00 C ATOM 709 OXT PRO P 110 11.021 0.955 9.697 1.00 0.00 O ATOM 0 HA PRO P 110 10.762 3.696 8.036 1.00 0.00 H new ATOM 0 HB2 PRO P 110 11.639 3.328 10.648 1.00 0.00 H new ATOM 0 HB3 PRO P 110 10.848 4.813 10.158 1.00 0.00 H new ATOM 0 HG2 PRO P 110 9.844 2.700 11.907 1.00 0.00 H new ATOM 0 HG3 PRO P 110 9.193 4.306 11.643 1.00 0.00 H new ATOM 0 HD2 PRO P 110 8.292 1.768 10.493 1.00 0.00 H new ATOM 0 HD3 PRO P 110 7.502 3.331 10.433 1.00 0.00 H new TER 717 PRO P 110