USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=17 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= -0.891 USER MOD Single : W 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 3 THR OG1 : rot -73:sc= 0.103 USER MOD Single : W 6 SER OG : rot 180:sc= 0 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+ 158:sc= 0.935 (180deg=0.298) USER MOD Single : W 13 THR OG1 : rot -170:sc= -0.349 USER MOD Single : W 17 LYS NZ :NH3+ -167:sc= -0.0352 (180deg=-0.217) USER MOD Single : W 18 THR OG1 : rot 180:sc= 0 USER MOD Single : W 19 TYR OH : rot 157:sc= -1.4! 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= -8.95! C(o=-8.9!,f=-15!) USER MOD Single : W 23 ASN : amide:sc= -0.158 X(o=-0.16,f=-0.48) USER MOD Single : W 25 THR OG1 : rot 180:sc= 0.0621 USER MOD Single : W 28 SER OG : rot -140:sc= -0.0883 USER MOD Single : W 29 THR OG1 : rot -89:sc= 0.273 USER MOD Single : W 32 LYS NZ :NH3+ -167:sc= 1.24 (180deg=0.838) USER MOD Single : W 34 GLN : amide:sc= -1.35! K(o=-1.4!,f=-0.056) USER MOD Single : W 37 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0107) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY W 1 -8.670 -22.974 -6.529 1.00 0.00 N ATOM 2 CA GLY W 1 -9.751 -22.038 -6.147 1.00 0.00 C ATOM 3 C GLY W 1 -9.358 -20.597 -6.405 1.00 0.00 C ATOM 4 O GLY W 1 -9.512 -20.094 -7.517 1.00 0.00 O ATOM 0 H1 GLY W 1 -8.973 -23.951 -6.339 1.00 0.00 H new ATOM 0 H2 GLY W 1 -8.460 -22.867 -7.542 1.00 0.00 H new ATOM 0 H3 GLY W 1 -7.816 -22.763 -5.975 1.00 0.00 H new ATOM 0 HA2 GLY W 1 -10.654 -22.276 -6.709 1.00 0.00 H new ATOM 0 HA3 GLY W 1 -9.989 -22.167 -5.091 1.00 0.00 H new ATOM 10 N ALA W 2 -8.830 -19.937 -5.388 1.00 0.00 N ATOM 11 CA ALA W 2 -8.403 -18.553 -5.518 1.00 0.00 C ATOM 12 C ALA W 2 -7.153 -18.300 -4.688 1.00 0.00 C ATOM 13 O ALA W 2 -6.618 -19.221 -4.068 1.00 0.00 O ATOM 14 CB ALA W 2 -9.528 -17.611 -5.099 1.00 0.00 C ATOM 0 H ALA W 2 -8.686 -20.338 -4.461 1.00 0.00 H new ATOM 0 HA ALA W 2 -8.162 -18.360 -6.563 1.00 0.00 H new ATOM 0 HB1 ALA W 2 -9.195 -16.578 -5.201 1.00 0.00 H new ATOM 0 HB2 ALA W 2 -10.397 -17.777 -5.736 1.00 0.00 H new ATOM 0 HB3 ALA W 2 -9.797 -17.804 -4.061 1.00 0.00 H new ATOM 20 N THR W 3 -6.675 -17.066 -4.693 1.00 0.00 N ATOM 21 CA THR W 3 -5.526 -16.697 -3.886 1.00 0.00 C ATOM 22 C THR W 3 -5.917 -15.587 -2.915 1.00 0.00 C ATOM 23 O THR W 3 -6.827 -14.800 -3.189 1.00 0.00 O ATOM 24 CB THR W 3 -4.327 -16.261 -4.767 1.00 0.00 C ATOM 25 OG1 THR W 3 -3.122 -16.222 -3.990 1.00 0.00 O ATOM 26 CG2 THR W 3 -4.567 -14.900 -5.412 1.00 0.00 C ATOM 0 H THR W 3 -7.066 -16.304 -5.247 1.00 0.00 H new ATOM 0 HA THR W 3 -5.208 -17.573 -3.320 1.00 0.00 H new ATOM 0 HB THR W 3 -4.222 -17.000 -5.562 1.00 0.00 H new ATOM 0 HG1 THR W 3 -3.140 -15.442 -3.397 1.00 0.00 H new ATOM 0 HG21 THR W 3 -3.705 -14.629 -6.021 1.00 0.00 H new ATOM 0 HG22 THR W 3 -5.456 -14.947 -6.041 1.00 0.00 H new ATOM 0 HG23 THR W 3 -4.712 -14.150 -4.635 1.00 0.00 H new ATOM 34 N ALA W 4 -5.239 -15.528 -1.778 1.00 0.00 N ATOM 35 CA ALA W 4 -5.607 -14.591 -0.724 1.00 0.00 C ATOM 36 C ALA W 4 -5.035 -13.196 -0.979 1.00 0.00 C ATOM 37 O ALA W 4 -4.152 -12.732 -0.260 1.00 0.00 O ATOM 38 CB ALA W 4 -5.152 -15.115 0.629 1.00 0.00 C ATOM 0 H ALA W 4 -4.434 -16.115 -1.561 1.00 0.00 H new ATOM 0 HA ALA W 4 -6.693 -14.503 -0.724 1.00 0.00 H new ATOM 0 HB1 ALA W 4 -5.433 -14.406 1.407 1.00 0.00 H new ATOM 0 HB2 ALA W 4 -5.627 -16.076 0.825 1.00 0.00 H new ATOM 0 HB3 ALA W 4 -4.069 -15.239 0.626 1.00 0.00 H new ATOM 44 N VAL W 5 -5.543 -12.530 -2.007 1.00 0.00 N ATOM 45 CA VAL W 5 -5.115 -11.175 -2.324 1.00 0.00 C ATOM 46 C VAL W 5 -5.831 -10.176 -1.417 1.00 0.00 C ATOM 47 O VAL W 5 -7.050 -10.221 -1.260 1.00 0.00 O ATOM 48 CB VAL W 5 -5.356 -10.831 -3.818 1.00 0.00 C ATOM 49 CG1 VAL W 5 -6.825 -10.984 -4.192 1.00 0.00 C ATOM 50 CG2 VAL W 5 -4.854 -9.427 -4.151 1.00 0.00 C ATOM 0 H VAL W 5 -6.252 -12.907 -2.636 1.00 0.00 H new ATOM 0 HA VAL W 5 -4.041 -11.111 -2.147 1.00 0.00 H new ATOM 0 HB VAL W 5 -4.783 -11.542 -4.413 1.00 0.00 H new ATOM 0 HG11 VAL W 5 -6.960 -10.736 -5.245 1.00 0.00 H new ATOM 0 HG12 VAL W 5 -7.139 -12.013 -4.019 1.00 0.00 H new ATOM 0 HG13 VAL W 5 -7.428 -10.313 -3.581 1.00 0.00 H new ATOM 0 HG21 VAL W 5 -5.037 -9.216 -5.205 1.00 0.00 H new ATOM 0 HG22 VAL W 5 -5.382 -8.697 -3.537 1.00 0.00 H new ATOM 0 HG23 VAL W 5 -3.785 -9.366 -3.949 1.00 0.00 H new ATOM 60 N SER W 6 -5.061 -9.309 -0.782 1.00 0.00 N ATOM 61 CA SER W 6 -5.614 -8.308 0.113 1.00 0.00 C ATOM 62 C SER W 6 -5.708 -6.967 -0.554 1.00 0.00 C ATOM 63 O SER W 6 -5.486 -6.836 -1.762 1.00 0.00 O ATOM 64 CB SER W 6 -4.780 -8.213 1.388 1.00 0.00 C ATOM 65 OG SER W 6 -4.677 -9.475 2.031 1.00 0.00 O ATOM 0 H SER W 6 -4.045 -9.279 -0.871 1.00 0.00 H new ATOM 0 HA SER W 6 -6.625 -8.620 0.377 1.00 0.00 H new ATOM 0 HB2 SER W 6 -3.784 -7.843 1.147 1.00 0.00 H new ATOM 0 HB3 SER W 6 -5.232 -7.491 2.068 1.00 0.00 H new ATOM 0 HG SER W 6 -4.136 -9.385 2.843 1.00 0.00 H new ATOM 71 N GLU W 7 -6.027 -5.968 0.237 1.00 0.00 N ATOM 72 CA GLU W 7 -6.124 -4.640 -0.277 1.00 0.00 C ATOM 73 C GLU W 7 -4.721 -4.107 -0.395 1.00 0.00 C ATOM 74 O GLU W 7 -4.013 -3.936 0.601 1.00 0.00 O ATOM 75 CB GLU W 7 -6.958 -3.738 0.639 1.00 0.00 C ATOM 76 CG GLU W 7 -8.280 -4.347 1.089 1.00 0.00 C ATOM 77 CD GLU W 7 -9.157 -4.803 -0.060 1.00 0.00 C ATOM 78 OE1 GLU W 7 -9.690 -3.940 -0.789 1.00 0.00 O ATOM 79 OE2 GLU W 7 -9.330 -6.029 -0.227 1.00 0.00 O ATOM 0 H GLU W 7 -6.221 -6.059 1.234 1.00 0.00 H new ATOM 0 HA GLU W 7 -6.625 -4.653 -1.245 1.00 0.00 H new ATOM 0 HB2 GLU W 7 -6.367 -3.491 1.521 1.00 0.00 H new ATOM 0 HB3 GLU W 7 -7.162 -2.802 0.119 1.00 0.00 H new ATOM 0 HG2 GLU W 7 -8.076 -5.197 1.740 1.00 0.00 H new ATOM 0 HG3 GLU W 7 -8.825 -3.614 1.683 1.00 0.00 H new ATOM 86 N TRP W 8 -4.346 -3.807 -1.615 1.00 0.00 N ATOM 87 CA TRP W 8 -2.980 -3.394 -1.918 1.00 0.00 C ATOM 88 C TRP W 8 -3.001 -2.041 -2.597 1.00 0.00 C ATOM 89 O TRP W 8 -3.278 -1.913 -3.795 1.00 0.00 O ATOM 90 CB TRP W 8 -2.274 -4.383 -2.878 1.00 0.00 C ATOM 91 CG TRP W 8 -2.215 -5.806 -2.408 1.00 0.00 C ATOM 92 CD1 TRP W 8 -2.436 -6.932 -3.147 1.00 0.00 C ATOM 93 CD2 TRP W 8 -1.929 -6.248 -1.095 1.00 0.00 C ATOM 94 NE1 TRP W 8 -2.290 -8.049 -2.364 1.00 0.00 N ATOM 95 CE2 TRP W 8 -1.996 -7.651 -1.091 1.00 0.00 C ATOM 96 CE3 TRP W 8 -1.632 -5.588 0.079 1.00 0.00 C ATOM 97 CZ2 TRP W 8 -1.772 -8.399 0.061 1.00 0.00 C ATOM 98 CZ3 TRP W 8 -1.429 -6.327 1.210 1.00 0.00 C ATOM 99 CH2 TRP W 8 -1.500 -7.710 1.206 1.00 0.00 C ATOM 0 H TRP W 8 -4.965 -3.839 -2.425 1.00 0.00 H new ATOM 0 HA TRP W 8 -2.437 -3.363 -0.973 1.00 0.00 H new ATOM 0 HB2 TRP W 8 -2.786 -4.357 -3.840 1.00 0.00 H new ATOM 0 HB3 TRP W 8 -1.256 -4.032 -3.049 1.00 0.00 H new ATOM 0 HD1 TRP W 8 -2.689 -6.942 -4.197 1.00 0.00 H new ATOM 0 HE1 TRP W 8 -2.385 -9.014 -2.679 1.00 0.00 H new ATOM 0 HE3 TRP W 8 -1.561 -4.511 0.104 1.00 0.00 H new ATOM 0 HZ2 TRP W 8 -1.812 -9.478 0.049 1.00 0.00 H new ATOM 0 HZ3 TRP W 8 -1.206 -5.817 2.136 1.00 0.00 H new ATOM 0 HH2 TRP W 8 -1.337 -8.252 2.126 1.00 0.00 H new ATOM 110 N THR W 9 -2.725 -1.033 -1.790 1.00 0.00 N ATOM 111 CA THR W 9 -2.717 0.341 -2.237 1.00 0.00 C ATOM 112 C THR W 9 -1.300 0.778 -2.546 1.00 0.00 C ATOM 113 O THR W 9 -0.334 0.197 -2.050 1.00 0.00 O ATOM 114 CB THR W 9 -3.277 1.274 -1.154 1.00 0.00 C ATOM 115 OG1 THR W 9 -4.424 0.682 -0.531 1.00 0.00 O ATOM 116 CG2 THR W 9 -3.644 2.633 -1.730 1.00 0.00 C ATOM 0 H THR W 9 -2.499 -1.149 -0.802 1.00 0.00 H new ATOM 0 HA THR W 9 -3.339 0.401 -3.130 1.00 0.00 H new ATOM 0 HB THR W 9 -2.498 1.421 -0.406 1.00 0.00 H new ATOM 0 HG1 THR W 9 -4.770 1.286 0.159 1.00 0.00 H new ATOM 0 HG21 THR W 9 -4.037 3.270 -0.938 1.00 0.00 H new ATOM 0 HG22 THR W 9 -2.757 3.097 -2.162 1.00 0.00 H new ATOM 0 HG23 THR W 9 -4.401 2.508 -2.504 1.00 0.00 H new ATOM 124 N GLU W 10 -1.197 1.808 -3.346 1.00 0.00 N ATOM 125 CA GLU W 10 0.076 2.385 -3.708 1.00 0.00 C ATOM 126 C GLU W 10 0.192 3.774 -3.094 1.00 0.00 C ATOM 127 O GLU W 10 -0.766 4.551 -3.114 1.00 0.00 O ATOM 128 CB GLU W 10 0.197 2.448 -5.232 1.00 0.00 C ATOM 129 CG GLU W 10 -0.836 3.340 -5.895 1.00 0.00 C ATOM 130 CD GLU W 10 -0.632 3.449 -7.387 1.00 0.00 C ATOM 131 OE1 GLU W 10 0.356 4.083 -7.810 1.00 0.00 O ATOM 132 OE2 GLU W 10 -1.467 2.925 -8.148 1.00 0.00 O ATOM 0 H GLU W 10 -1.999 2.275 -3.769 1.00 0.00 H new ATOM 0 HA GLU W 10 0.888 1.766 -3.326 1.00 0.00 H new ATOM 0 HB2 GLU W 10 1.193 2.806 -5.493 1.00 0.00 H new ATOM 0 HB3 GLU W 10 0.105 1.440 -5.636 1.00 0.00 H new ATOM 0 HG2 GLU W 10 -1.833 2.947 -5.695 1.00 0.00 H new ATOM 0 HG3 GLU W 10 -0.791 4.335 -5.452 1.00 0.00 H new ATOM 139 N TYR W 11 1.336 4.074 -2.509 1.00 0.00 N ATOM 140 CA TYR W 11 1.573 5.399 -1.969 1.00 0.00 C ATOM 141 C TYR W 11 2.960 5.897 -2.326 1.00 0.00 C ATOM 142 O TYR W 11 3.967 5.334 -1.898 1.00 0.00 O ATOM 143 CB TYR W 11 1.345 5.432 -0.451 1.00 0.00 C ATOM 144 CG TYR W 11 -0.103 5.643 -0.083 1.00 0.00 C ATOM 145 CD1 TYR W 11 -0.664 6.903 -0.168 1.00 0.00 C ATOM 146 CD2 TYR W 11 -0.921 4.584 0.303 1.00 0.00 C ATOM 147 CE1 TYR W 11 -1.991 7.109 0.105 1.00 0.00 C ATOM 148 CE2 TYR W 11 -2.252 4.788 0.591 1.00 0.00 C ATOM 149 CZ TYR W 11 -2.787 6.053 0.485 1.00 0.00 C ATOM 150 OH TYR W 11 -4.120 6.260 0.752 1.00 0.00 O ATOM 0 H TYR W 11 2.112 3.422 -2.396 1.00 0.00 H new ATOM 0 HA TYR W 11 0.850 6.075 -2.426 1.00 0.00 H new ATOM 0 HB2 TYR W 11 1.693 4.496 -0.015 1.00 0.00 H new ATOM 0 HB3 TYR W 11 1.946 6.230 -0.015 1.00 0.00 H new ATOM 0 HD1 TYR W 11 -0.045 7.741 -0.455 1.00 0.00 H new ATOM 0 HD2 TYR W 11 -0.506 3.590 0.377 1.00 0.00 H new ATOM 0 HE1 TYR W 11 -2.412 8.100 0.022 1.00 0.00 H new ATOM 0 HE2 TYR W 11 -2.874 3.960 0.899 1.00 0.00 H new ATOM 0 HH TYR W 11 -4.539 5.411 1.006 1.00 0.00 H new ATOM 160 N LYS W 12 2.990 6.953 -3.131 1.00 0.00 N ATOM 161 CA LYS W 12 4.231 7.603 -3.503 1.00 0.00 C ATOM 162 C LYS W 12 4.580 8.646 -2.458 1.00 0.00 C ATOM 163 O LYS W 12 3.970 9.714 -2.398 1.00 0.00 O ATOM 164 CB LYS W 12 4.113 8.271 -4.875 1.00 0.00 C ATOM 165 CG LYS W 12 5.362 9.041 -5.268 1.00 0.00 C ATOM 166 CD LYS W 12 5.041 10.181 -6.214 1.00 0.00 C ATOM 167 CE LYS W 12 4.119 11.202 -5.560 1.00 0.00 C ATOM 168 NZ LYS W 12 4.694 11.747 -4.297 1.00 0.00 N ATOM 0 H LYS W 12 2.157 7.377 -3.540 1.00 0.00 H new ATOM 0 HA LYS W 12 5.016 6.849 -3.558 1.00 0.00 H new ATOM 0 HB2 LYS W 12 3.910 7.509 -5.628 1.00 0.00 H new ATOM 0 HB3 LYS W 12 3.260 8.950 -4.871 1.00 0.00 H new ATOM 0 HG2 LYS W 12 5.844 9.435 -4.373 1.00 0.00 H new ATOM 0 HG3 LYS W 12 6.073 8.364 -5.741 1.00 0.00 H new ATOM 0 HD2 LYS W 12 5.965 10.669 -6.525 1.00 0.00 H new ATOM 0 HD3 LYS W 12 4.570 9.787 -7.115 1.00 0.00 H new ATOM 0 HE2 LYS W 12 3.933 12.020 -6.256 1.00 0.00 H new ATOM 0 HE3 LYS W 12 3.156 10.738 -5.349 1.00 0.00 H new ATOM 0 HZ1 LYS W 12 4.255 12.665 -4.084 1.00 0.00 H new ATOM 0 HZ2 LYS W 12 4.508 11.085 -3.517 1.00 0.00 H new ATOM 0 HZ3 LYS W 12 5.721 11.871 -4.408 1.00 0.00 H new ATOM 182 N THR W 13 5.555 8.327 -1.640 1.00 0.00 N ATOM 183 CA THR W 13 5.942 9.188 -0.542 1.00 0.00 C ATOM 184 C THR W 13 6.819 10.344 -1.031 1.00 0.00 C ATOM 185 O THR W 13 7.112 10.447 -2.225 1.00 0.00 O ATOM 186 CB THR W 13 6.693 8.362 0.511 1.00 0.00 C ATOM 187 OG1 THR W 13 7.879 7.804 -0.071 1.00 0.00 O ATOM 188 CG2 THR W 13 5.807 7.238 1.030 1.00 0.00 C ATOM 0 H THR W 13 6.101 7.469 -1.714 1.00 0.00 H new ATOM 0 HA THR W 13 5.043 9.616 -0.099 1.00 0.00 H new ATOM 0 HB THR W 13 6.963 9.014 1.342 1.00 0.00 H new ATOM 0 HG1 THR W 13 8.272 7.154 0.548 1.00 0.00 H new ATOM 0 HG21 THR W 13 6.352 6.660 1.776 1.00 0.00 H new ATOM 0 HG22 THR W 13 4.910 7.661 1.483 1.00 0.00 H new ATOM 0 HG23 THR W 13 5.523 6.587 0.203 1.00 0.00 H new ATOM 196 N ALA W 14 7.238 11.212 -0.110 1.00 0.00 N ATOM 197 CA ALA W 14 8.134 12.319 -0.448 1.00 0.00 C ATOM 198 C ALA W 14 9.536 11.789 -0.726 1.00 0.00 C ATOM 199 O ALA W 14 10.412 12.507 -1.206 1.00 0.00 O ATOM 200 CB ALA W 14 8.158 13.348 0.676 1.00 0.00 C ATOM 0 H ALA W 14 6.972 11.171 0.874 1.00 0.00 H new ATOM 0 HA ALA W 14 7.764 12.810 -1.348 1.00 0.00 H new ATOM 0 HB1 ALA W 14 8.829 14.164 0.408 1.00 0.00 H new ATOM 0 HB2 ALA W 14 7.153 13.741 0.831 1.00 0.00 H new ATOM 0 HB3 ALA W 14 8.509 12.876 1.594 1.00 0.00 H new ATOM 206 N ASP W 15 9.717 10.506 -0.439 1.00 0.00 N ATOM 207 CA ASP W 15 10.969 9.813 -0.699 1.00 0.00 C ATOM 208 C ASP W 15 11.037 9.430 -2.176 1.00 0.00 C ATOM 209 O ASP W 15 12.064 8.976 -2.679 1.00 0.00 O ATOM 210 CB ASP W 15 11.050 8.571 0.203 1.00 0.00 C ATOM 211 CG ASP W 15 12.376 7.844 0.120 1.00 0.00 C ATOM 212 OD1 ASP W 15 13.416 8.460 0.424 1.00 0.00 O ATOM 213 OD2 ASP W 15 12.380 6.645 -0.221 1.00 0.00 O ATOM 0 H ASP W 15 8.998 9.917 -0.019 1.00 0.00 H new ATOM 0 HA ASP W 15 11.817 10.460 -0.475 1.00 0.00 H new ATOM 0 HB2 ASP W 15 10.874 8.871 1.236 1.00 0.00 H new ATOM 0 HB3 ASP W 15 10.250 7.882 -0.069 1.00 0.00 H new ATOM 218 N GLY W 16 9.920 9.635 -2.872 1.00 0.00 N ATOM 219 CA GLY W 16 9.855 9.329 -4.287 1.00 0.00 C ATOM 220 C GLY W 16 9.721 7.845 -4.544 1.00 0.00 C ATOM 221 O GLY W 16 10.033 7.362 -5.630 1.00 0.00 O ATOM 0 H GLY W 16 9.057 10.009 -2.477 1.00 0.00 H new ATOM 0 HA2 GLY W 16 9.008 9.851 -4.732 1.00 0.00 H new ATOM 0 HA3 GLY W 16 10.753 9.702 -4.779 1.00 0.00 H new ATOM 225 N LYS W 17 9.263 7.120 -3.542 1.00 0.00 N ATOM 226 CA LYS W 17 9.153 5.677 -3.635 1.00 0.00 C ATOM 227 C LYS W 17 7.711 5.227 -3.495 1.00 0.00 C ATOM 228 O LYS W 17 6.896 5.906 -2.867 1.00 0.00 O ATOM 229 CB LYS W 17 10.006 5.024 -2.550 1.00 0.00 C ATOM 230 CG LYS W 17 11.505 5.156 -2.783 1.00 0.00 C ATOM 231 CD LYS W 17 11.987 4.243 -3.900 1.00 0.00 C ATOM 232 CE LYS W 17 11.774 2.779 -3.553 1.00 0.00 C ATOM 233 NZ LYS W 17 12.504 2.376 -2.322 1.00 0.00 N ATOM 0 H LYS W 17 8.960 7.509 -2.649 1.00 0.00 H new ATOM 0 HA LYS W 17 9.511 5.370 -4.618 1.00 0.00 H new ATOM 0 HB2 LYS W 17 9.757 5.471 -1.587 1.00 0.00 H new ATOM 0 HB3 LYS W 17 9.749 3.967 -2.487 1.00 0.00 H new ATOM 0 HG2 LYS W 17 11.744 6.190 -3.030 1.00 0.00 H new ATOM 0 HG3 LYS W 17 12.038 4.917 -1.863 1.00 0.00 H new ATOM 0 HD2 LYS W 17 11.455 4.481 -4.821 1.00 0.00 H new ATOM 0 HD3 LYS W 17 13.045 4.423 -4.088 1.00 0.00 H new ATOM 0 HE2 LYS W 17 10.709 2.592 -3.418 1.00 0.00 H new ATOM 0 HE3 LYS W 17 12.104 2.159 -4.387 1.00 0.00 H new ATOM 0 HZ1 LYS W 17 12.512 1.339 -2.247 1.00 0.00 H new ATOM 0 HZ2 LYS W 17 13.482 2.727 -2.368 1.00 0.00 H new ATOM 0 HZ3 LYS W 17 12.030 2.780 -1.489 1.00 0.00 H new ATOM 247 N THR W 18 7.403 4.097 -4.106 1.00 0.00 N ATOM 248 CA THR W 18 6.084 3.497 -4.006 1.00 0.00 C ATOM 249 C THR W 18 6.073 2.397 -2.949 1.00 0.00 C ATOM 250 O THR W 18 6.688 1.346 -3.133 1.00 0.00 O ATOM 251 CB THR W 18 5.656 2.893 -5.363 1.00 0.00 C ATOM 252 OG1 THR W 18 5.668 3.906 -6.384 1.00 0.00 O ATOM 253 CG2 THR W 18 4.271 2.261 -5.278 1.00 0.00 C ATOM 0 H THR W 18 8.058 3.570 -4.684 1.00 0.00 H new ATOM 0 HA THR W 18 5.383 4.282 -3.721 1.00 0.00 H new ATOM 0 HB THR W 18 6.371 2.112 -5.620 1.00 0.00 H new ATOM 0 HG1 THR W 18 5.397 3.512 -7.239 1.00 0.00 H new ATOM 0 HG21 THR W 18 4.000 1.846 -6.249 1.00 0.00 H new ATOM 0 HG22 THR W 18 4.279 1.466 -4.533 1.00 0.00 H new ATOM 0 HG23 THR W 18 3.542 3.019 -4.992 1.00 0.00 H new ATOM 261 N TYR W 19 5.404 2.645 -1.831 1.00 0.00 N ATOM 262 CA TYR W 19 5.214 1.602 -0.837 1.00 0.00 C ATOM 263 C TYR W 19 3.779 1.099 -0.946 1.00 0.00 C ATOM 264 O TYR W 19 2.923 1.785 -1.514 1.00 0.00 O ATOM 265 CB TYR W 19 5.546 2.103 0.594 1.00 0.00 C ATOM 266 CG TYR W 19 4.463 2.915 1.298 1.00 0.00 C ATOM 267 CD1 TYR W 19 3.307 2.312 1.793 1.00 0.00 C ATOM 268 CD2 TYR W 19 4.608 4.286 1.499 1.00 0.00 C ATOM 269 CE1 TYR W 19 2.345 3.047 2.447 1.00 0.00 C ATOM 270 CE2 TYR W 19 3.647 5.019 2.157 1.00 0.00 C ATOM 271 CZ TYR W 19 2.519 4.397 2.626 1.00 0.00 C ATOM 272 OH TYR W 19 1.567 5.128 3.285 1.00 0.00 O ATOM 0 H TYR W 19 4.990 3.546 -1.593 1.00 0.00 H new ATOM 0 HA TYR W 19 5.904 0.780 -1.030 1.00 0.00 H new ATOM 0 HB2 TYR W 19 5.780 1.237 1.213 1.00 0.00 H new ATOM 0 HB3 TYR W 19 6.449 2.711 0.542 1.00 0.00 H new ATOM 0 HD1 TYR W 19 3.164 1.250 1.661 1.00 0.00 H new ATOM 0 HD2 TYR W 19 5.493 4.784 1.131 1.00 0.00 H new ATOM 0 HE1 TYR W 19 1.454 2.563 2.819 1.00 0.00 H new ATOM 0 HE2 TYR W 19 3.781 6.081 2.303 1.00 0.00 H new ATOM 0 HH TYR W 19 1.972 5.945 3.643 1.00 0.00 H new ATOM 282 N TYR W 20 3.514 -0.087 -0.423 1.00 0.00 N ATOM 283 CA TYR W 20 2.163 -0.627 -0.421 1.00 0.00 C ATOM 284 C TYR W 20 1.628 -0.610 0.998 1.00 0.00 C ATOM 285 O TYR W 20 2.285 -1.061 1.936 1.00 0.00 O ATOM 286 CB TYR W 20 2.107 -2.071 -0.963 1.00 0.00 C ATOM 287 CG TYR W 20 2.764 -2.266 -2.322 1.00 0.00 C ATOM 288 CD1 TYR W 20 4.156 -2.271 -2.484 1.00 0.00 C ATOM 289 CD2 TYR W 20 1.981 -2.441 -3.455 1.00 0.00 C ATOM 290 CE1 TYR W 20 4.725 -2.445 -3.731 1.00 0.00 C ATOM 291 CE2 TYR W 20 2.548 -2.617 -4.701 1.00 0.00 C ATOM 292 CZ TYR W 20 3.921 -2.614 -4.835 1.00 0.00 C ATOM 293 OH TYR W 20 4.494 -2.790 -6.076 1.00 0.00 O ATOM 0 H TYR W 20 4.214 -0.693 0.005 1.00 0.00 H new ATOM 0 HA TYR W 20 1.556 -0.004 -1.078 1.00 0.00 H new ATOM 0 HB2 TYR W 20 2.588 -2.734 -0.244 1.00 0.00 H new ATOM 0 HB3 TYR W 20 1.064 -2.379 -1.031 1.00 0.00 H new ATOM 0 HD1 TYR W 20 4.793 -2.137 -1.622 1.00 0.00 H new ATOM 0 HD2 TYR W 20 0.905 -2.439 -3.359 1.00 0.00 H new ATOM 0 HE1 TYR W 20 5.800 -2.448 -3.839 1.00 0.00 H new ATOM 0 HE2 TYR W 20 1.919 -2.757 -5.568 1.00 0.00 H new ATOM 0 HH TYR W 20 3.790 -2.896 -6.749 1.00 0.00 H new ATOM 303 N TYR W 21 0.438 -0.102 1.170 1.00 0.00 N ATOM 304 CA TYR W 21 -0.124 -0.072 2.489 1.00 0.00 C ATOM 305 C TYR W 21 -1.372 -0.908 2.502 1.00 0.00 C ATOM 306 O TYR W 21 -2.400 -0.572 1.907 1.00 0.00 O ATOM 307 CB TYR W 21 -0.381 1.353 2.952 1.00 0.00 C ATOM 308 CG TYR W 21 -0.198 1.551 4.446 1.00 0.00 C ATOM 309 CD1 TYR W 21 1.047 1.915 4.986 1.00 0.00 C ATOM 310 CD2 TYR W 21 -1.273 1.404 5.323 1.00 0.00 C ATOM 311 CE1 TYR W 21 1.206 2.122 6.332 1.00 0.00 C ATOM 312 CE2 TYR W 21 -1.112 1.614 6.680 1.00 0.00 C ATOM 313 CZ TYR W 21 0.126 1.976 7.180 1.00 0.00 C ATOM 314 OH TYR W 21 0.287 2.176 8.529 1.00 0.00 O ATOM 0 H TYR W 21 -0.148 0.288 0.432 1.00 0.00 H new ATOM 0 HA TYR W 21 0.588 -0.493 3.199 1.00 0.00 H new ATOM 0 HB2 TYR W 21 0.292 2.026 2.420 1.00 0.00 H new ATOM 0 HB3 TYR W 21 -1.397 1.637 2.678 1.00 0.00 H new ATOM 0 HD1 TYR W 21 1.895 2.034 4.328 1.00 0.00 H new ATOM 0 HD2 TYR W 21 -2.242 1.123 4.938 1.00 0.00 H new ATOM 0 HE1 TYR W 21 2.172 2.398 6.728 1.00 0.00 H new ATOM 0 HE2 TYR W 21 -1.952 1.496 7.349 1.00 0.00 H new ATOM 0 HH TYR W 21 -0.569 2.035 8.985 1.00 0.00 H new ATOM 324 N ASN W 22 -1.208 -2.038 3.142 1.00 0.00 N ATOM 325 CA ASN W 22 -2.196 -3.078 3.200 1.00 0.00 C ATOM 326 C ASN W 22 -3.305 -2.713 4.166 1.00 0.00 C ATOM 327 O ASN W 22 -3.060 -2.415 5.327 1.00 0.00 O ATOM 328 CB ASN W 22 -1.486 -4.352 3.640 1.00 0.00 C ATOM 329 CG ASN W 22 -2.410 -5.528 3.831 1.00 0.00 C ATOM 330 OD1 ASN W 22 -3.528 -5.553 3.323 1.00 0.00 O ATOM 331 ND2 ASN W 22 -1.915 -6.542 4.520 1.00 0.00 N ATOM 0 H ASN W 22 -0.354 -2.264 3.653 1.00 0.00 H new ATOM 0 HA ASN W 22 -2.661 -3.220 2.225 1.00 0.00 H new ATOM 0 HB2 ASN W 22 -0.731 -4.611 2.897 1.00 0.00 H new ATOM 0 HB3 ASN W 22 -0.960 -4.159 4.575 1.00 0.00 H new ATOM 0 HD21 ASN W 22 -2.467 -7.390 4.647 1.00 0.00 H new ATOM 0 HD22 ASN W 22 -0.981 -6.476 4.924 1.00 0.00 H new ATOM 338 N ASN W 23 -4.528 -2.750 3.697 1.00 0.00 N ATOM 339 CA ASN W 23 -5.648 -2.411 4.550 1.00 0.00 C ATOM 340 C ASN W 23 -6.082 -3.647 5.350 1.00 0.00 C ATOM 341 O ASN W 23 -7.048 -3.593 6.101 1.00 0.00 O ATOM 342 CB ASN W 23 -6.811 -1.850 3.715 1.00 0.00 C ATOM 343 CG ASN W 23 -7.908 -1.226 4.564 1.00 0.00 C ATOM 344 OD1 ASN W 23 -8.868 -1.893 4.956 1.00 0.00 O ATOM 345 ND2 ASN W 23 -7.775 0.057 4.858 1.00 0.00 N ATOM 0 H ASN W 23 -4.775 -3.008 2.742 1.00 0.00 H new ATOM 0 HA ASN W 23 -5.343 -1.635 5.252 1.00 0.00 H new ATOM 0 HB2 ASN W 23 -6.425 -1.102 3.023 1.00 0.00 H new ATOM 0 HB3 ASN W 23 -7.238 -2.652 3.112 1.00 0.00 H new ATOM 0 HD21 ASN W 23 -8.480 0.526 5.427 1.00 0.00 H new ATOM 0 HD22 ASN W 23 -6.967 0.577 4.516 1.00 0.00 H new ATOM 352 N ARG W 24 -5.327 -4.756 5.202 1.00 0.00 N ATOM 353 CA ARG W 24 -5.653 -6.025 5.868 1.00 0.00 C ATOM 354 C ARG W 24 -5.907 -5.801 7.361 1.00 0.00 C ATOM 355 O ARG W 24 -7.044 -5.654 7.812 1.00 0.00 O ATOM 356 CB ARG W 24 -4.532 -7.061 5.719 1.00 0.00 C ATOM 357 CG ARG W 24 -4.893 -8.431 6.275 1.00 0.00 C ATOM 358 CD ARG W 24 -3.739 -9.418 6.171 1.00 0.00 C ATOM 359 NE ARG W 24 -2.624 -9.088 7.070 1.00 0.00 N ATOM 360 CZ ARG W 24 -1.798 -10.002 7.595 1.00 0.00 C ATOM 361 NH1 ARG W 24 -2.012 -11.296 7.380 1.00 0.00 N ATOM 362 NH2 ARG W 24 -0.774 -9.630 8.353 1.00 0.00 N ATOM 0 H ARG W 24 -4.487 -4.793 4.625 1.00 0.00 H new ATOM 0 HA ARG W 24 -6.551 -6.407 5.383 1.00 0.00 H new ATOM 0 HB2 ARG W 24 -4.279 -7.161 4.664 1.00 0.00 H new ATOM 0 HB3 ARG W 24 -3.640 -6.695 6.227 1.00 0.00 H new ATOM 0 HG2 ARG W 24 -5.189 -8.330 7.319 1.00 0.00 H new ATOM 0 HG3 ARG W 24 -5.755 -8.824 5.735 1.00 0.00 H new ATOM 0 HD2 ARG W 24 -4.102 -10.420 6.402 1.00 0.00 H new ATOM 0 HD3 ARG W 24 -3.377 -9.439 5.143 1.00 0.00 H new ATOM 0 HE ARG W 24 -2.471 -8.108 7.307 1.00 0.00 H new ATOM 0 HH11 ARG W 24 -2.807 -11.594 6.814 1.00 0.00 H new ATOM 0 HH12 ARG W 24 -1.382 -11.991 7.781 1.00 0.00 H new ATOM 0 HH21 ARG W 24 -0.611 -8.641 8.540 1.00 0.00 H new ATOM 0 HH22 ARG W 24 -0.150 -10.333 8.749 1.00 0.00 H new ATOM 376 N THR W 25 -4.816 -5.803 8.113 1.00 0.00 N ATOM 377 CA THR W 25 -4.819 -5.484 9.529 1.00 0.00 C ATOM 378 C THR W 25 -4.352 -4.047 9.753 1.00 0.00 C ATOM 379 O THR W 25 -3.865 -3.707 10.830 1.00 0.00 O ATOM 380 CB THR W 25 -3.883 -6.457 10.267 1.00 0.00 C ATOM 381 OG1 THR W 25 -2.765 -6.779 9.415 1.00 0.00 O ATOM 382 CG2 THR W 25 -4.619 -7.732 10.647 1.00 0.00 C ATOM 0 H THR W 25 -3.891 -6.030 7.749 1.00 0.00 H new ATOM 0 HA THR W 25 -5.833 -5.582 9.916 1.00 0.00 H new ATOM 0 HB THR W 25 -3.530 -5.979 11.181 1.00 0.00 H new ATOM 0 HG1 THR W 25 -2.165 -7.397 9.882 1.00 0.00 H new ATOM 0 HG21 THR W 25 -3.937 -8.404 11.167 1.00 0.00 H new ATOM 0 HG22 THR W 25 -5.457 -7.488 11.300 1.00 0.00 H new ATOM 0 HG23 THR W 25 -4.992 -8.219 9.746 1.00 0.00 H new ATOM 390 N LEU W 26 -4.553 -3.200 8.742 1.00 0.00 N ATOM 391 CA LEU W 26 -3.842 -1.924 8.655 1.00 0.00 C ATOM 392 C LEU W 26 -2.353 -2.216 8.666 1.00 0.00 C ATOM 393 O LEU W 26 -1.610 -1.812 9.560 1.00 0.00 O ATOM 394 CB LEU W 26 -4.235 -0.948 9.770 1.00 0.00 C ATOM 395 CG LEU W 26 -5.627 -0.336 9.624 1.00 0.00 C ATOM 396 CD1 LEU W 26 -5.899 0.652 10.747 1.00 0.00 C ATOM 397 CD2 LEU W 26 -5.760 0.338 8.268 1.00 0.00 C ATOM 0 H LEU W 26 -5.201 -3.374 7.974 1.00 0.00 H new ATOM 0 HA LEU W 26 -4.121 -1.424 7.727 1.00 0.00 H new ATOM 0 HB2 LEU W 26 -4.181 -1.469 10.726 1.00 0.00 H new ATOM 0 HB3 LEU W 26 -3.501 -0.143 9.804 1.00 0.00 H new ATOM 0 HG LEU W 26 -6.368 -1.132 9.690 1.00 0.00 H new ATOM 0 HD11 LEU W 26 -6.895 1.077 10.625 1.00 0.00 H new ATOM 0 HD12 LEU W 26 -5.839 0.138 11.706 1.00 0.00 H new ATOM 0 HD13 LEU W 26 -5.158 1.451 10.716 1.00 0.00 H new ATOM 0 HD21 LEU W 26 -6.756 0.771 8.173 1.00 0.00 H new ATOM 0 HD22 LEU W 26 -5.012 1.125 8.178 1.00 0.00 H new ATOM 0 HD23 LEU W 26 -5.608 -0.399 7.479 1.00 0.00 H new ATOM 409 N GLU W 27 -1.959 -2.944 7.646 1.00 0.00 N ATOM 410 CA GLU W 27 -0.631 -3.508 7.528 1.00 0.00 C ATOM 411 C GLU W 27 0.186 -2.668 6.558 1.00 0.00 C ATOM 412 O GLU W 27 -0.353 -2.132 5.604 1.00 0.00 O ATOM 413 CB GLU W 27 -0.760 -4.932 6.981 1.00 0.00 C ATOM 414 CG GLU W 27 0.502 -5.763 7.057 1.00 0.00 C ATOM 415 CD GLU W 27 0.814 -6.178 8.476 1.00 0.00 C ATOM 416 OE1 GLU W 27 0.221 -7.176 8.935 1.00 0.00 O ATOM 417 OE2 GLU W 27 1.622 -5.493 9.136 1.00 0.00 O ATOM 0 H GLU W 27 -2.566 -3.166 6.857 1.00 0.00 H new ATOM 0 HA GLU W 27 -0.137 -3.520 8.500 1.00 0.00 H new ATOM 0 HB2 GLU W 27 -1.549 -5.446 7.530 1.00 0.00 H new ATOM 0 HB3 GLU W 27 -1.079 -4.878 5.940 1.00 0.00 H new ATOM 0 HG2 GLU W 27 0.391 -6.651 6.434 1.00 0.00 H new ATOM 0 HG3 GLU W 27 1.338 -5.193 6.653 1.00 0.00 H new ATOM 424 N SER W 28 1.465 -2.515 6.793 1.00 0.00 N ATOM 425 CA SER W 28 2.293 -1.827 5.825 1.00 0.00 C ATOM 426 C SER W 28 3.304 -2.779 5.219 1.00 0.00 C ATOM 427 O SER W 28 3.845 -3.635 5.916 1.00 0.00 O ATOM 428 CB SER W 28 2.998 -0.639 6.462 1.00 0.00 C ATOM 429 OG SER W 28 3.835 -1.054 7.527 1.00 0.00 O ATOM 0 H SER W 28 1.951 -2.848 7.626 1.00 0.00 H new ATOM 0 HA SER W 28 1.647 -1.454 5.030 1.00 0.00 H new ATOM 0 HB2 SER W 28 3.592 -0.119 5.710 1.00 0.00 H new ATOM 0 HB3 SER W 28 2.258 0.071 6.832 1.00 0.00 H new ATOM 0 HG SER W 28 3.768 -0.412 8.265 1.00 0.00 H new ATOM 435 N THR W 29 3.556 -2.630 3.936 1.00 0.00 N ATOM 436 CA THR W 29 4.616 -3.365 3.287 1.00 0.00 C ATOM 437 C THR W 29 5.264 -2.472 2.233 1.00 0.00 C ATOM 438 O THR W 29 4.619 -1.941 1.339 1.00 0.00 O ATOM 439 CB THR W 29 4.124 -4.702 2.674 1.00 0.00 C ATOM 440 OG1 THR W 29 5.231 -5.461 2.175 1.00 0.00 O ATOM 441 CG2 THR W 29 3.141 -4.463 1.555 1.00 0.00 C ATOM 0 H THR W 29 3.037 -2.003 3.321 1.00 0.00 H new ATOM 0 HA THR W 29 5.356 -3.639 4.039 1.00 0.00 H new ATOM 0 HB THR W 29 3.624 -5.261 3.466 1.00 0.00 H new ATOM 0 HG1 THR W 29 5.407 -5.209 1.244 1.00 0.00 H new ATOM 0 HG21 THR W 29 2.815 -5.420 1.146 1.00 0.00 H new ATOM 0 HG22 THR W 29 2.278 -3.919 1.939 1.00 0.00 H new ATOM 0 HG23 THR W 29 3.619 -3.877 0.770 1.00 0.00 H new ATOM 449 N TRP W 30 6.544 -2.306 2.368 1.00 0.00 N ATOM 450 CA TRP W 30 7.288 -1.336 1.587 1.00 0.00 C ATOM 451 C TRP W 30 7.376 -1.767 0.128 1.00 0.00 C ATOM 452 O TRP W 30 7.150 -0.970 -0.782 1.00 0.00 O ATOM 453 CB TRP W 30 8.665 -1.191 2.199 1.00 0.00 C ATOM 454 CG TRP W 30 8.829 -0.021 3.137 1.00 0.00 C ATOM 455 CD1 TRP W 30 8.484 0.086 4.468 1.00 0.00 C ATOM 456 CD2 TRP W 30 9.402 1.227 2.782 1.00 0.00 C ATOM 457 NE1 TRP W 30 8.912 1.295 4.958 1.00 0.00 N ATOM 458 CE2 TRP W 30 9.464 2.013 3.938 1.00 0.00 C ATOM 459 CE3 TRP W 30 9.891 1.741 1.593 1.00 0.00 C ATOM 460 CZ2 TRP W 30 10.013 3.289 3.940 1.00 0.00 C ATOM 461 CZ3 TRP W 30 10.420 3.013 1.584 1.00 0.00 C ATOM 462 CH2 TRP W 30 10.484 3.775 2.758 1.00 0.00 C ATOM 0 H TRP W 30 7.116 -2.838 3.024 1.00 0.00 H new ATOM 0 HA TRP W 30 6.777 -0.373 1.604 1.00 0.00 H new ATOM 0 HB2 TRP W 30 8.903 -2.107 2.740 1.00 0.00 H new ATOM 0 HB3 TRP W 30 9.395 -1.097 1.395 1.00 0.00 H new ATOM 0 HD1 TRP W 30 7.958 -0.666 5.037 1.00 0.00 H new ATOM 0 HE1 TRP W 30 8.831 1.605 5.926 1.00 0.00 H new ATOM 0 HE3 TRP W 30 9.858 1.154 0.687 1.00 0.00 H new ATOM 0 HZ2 TRP W 30 10.065 3.875 4.846 1.00 0.00 H new ATOM 0 HZ3 TRP W 30 10.791 3.429 0.659 1.00 0.00 H new ATOM 0 HH2 TRP W 30 10.914 4.765 2.725 1.00 0.00 H new ATOM 473 N GLU W 31 7.719 -3.021 -0.087 1.00 0.00 N ATOM 474 CA GLU W 31 7.737 -3.582 -1.424 1.00 0.00 C ATOM 475 C GLU W 31 6.540 -4.509 -1.644 1.00 0.00 C ATOM 476 O GLU W 31 5.674 -4.628 -0.772 1.00 0.00 O ATOM 477 CB GLU W 31 9.043 -4.325 -1.689 1.00 0.00 C ATOM 478 CG GLU W 31 9.289 -5.525 -0.781 1.00 0.00 C ATOM 479 CD GLU W 31 9.641 -5.147 0.645 1.00 0.00 C ATOM 480 OE1 GLU W 31 8.714 -4.958 1.460 1.00 0.00 O ATOM 481 OE2 GLU W 31 10.845 -5.048 0.960 1.00 0.00 O ATOM 0 H GLU W 31 7.990 -3.673 0.649 1.00 0.00 H new ATOM 0 HA GLU W 31 7.665 -2.756 -2.131 1.00 0.00 H new ATOM 0 HB2 GLU W 31 9.049 -4.663 -2.725 1.00 0.00 H new ATOM 0 HB3 GLU W 31 9.872 -3.626 -1.577 1.00 0.00 H new ATOM 0 HG2 GLU W 31 8.397 -6.152 -0.772 1.00 0.00 H new ATOM 0 HG3 GLU W 31 10.097 -6.126 -1.198 1.00 0.00 H new ATOM 488 N LYS W 32 6.507 -5.165 -2.811 1.00 0.00 N ATOM 489 CA LYS W 32 5.416 -6.069 -3.190 1.00 0.00 C ATOM 490 C LYS W 32 5.037 -7.027 -2.066 1.00 0.00 C ATOM 491 O LYS W 32 5.876 -7.787 -1.577 1.00 0.00 O ATOM 492 CB LYS W 32 5.803 -6.899 -4.421 1.00 0.00 C ATOM 493 CG LYS W 32 5.924 -6.104 -5.707 1.00 0.00 C ATOM 494 CD LYS W 32 6.229 -7.015 -6.890 1.00 0.00 C ATOM 495 CE LYS W 32 5.094 -8.000 -7.150 1.00 0.00 C ATOM 496 NZ LYS W 32 5.396 -8.930 -8.274 1.00 0.00 N ATOM 0 H LYS W 32 7.237 -5.083 -3.519 1.00 0.00 H new ATOM 0 HA LYS W 32 4.558 -5.434 -3.412 1.00 0.00 H new ATOM 0 HB2 LYS W 32 6.754 -7.394 -4.225 1.00 0.00 H new ATOM 0 HB3 LYS W 32 5.059 -7.683 -4.563 1.00 0.00 H new ATOM 0 HG2 LYS W 32 4.996 -5.562 -5.891 1.00 0.00 H new ATOM 0 HG3 LYS W 32 6.713 -5.359 -5.605 1.00 0.00 H new ATOM 0 HD2 LYS W 32 6.398 -6.410 -7.781 1.00 0.00 H new ATOM 0 HD3 LYS W 32 7.151 -7.564 -6.698 1.00 0.00 H new ATOM 0 HE2 LYS W 32 4.903 -8.577 -6.245 1.00 0.00 H new ATOM 0 HE3 LYS W 32 4.181 -7.448 -7.374 1.00 0.00 H new ATOM 0 HZ1 LYS W 32 4.527 -9.426 -8.557 1.00 0.00 H new ATOM 0 HZ2 LYS W 32 5.765 -8.389 -9.082 1.00 0.00 H new ATOM 0 HZ3 LYS W 32 6.107 -9.625 -7.968 1.00 0.00 H new ATOM 510 N PRO W 33 3.768 -6.976 -1.633 1.00 0.00 N ATOM 511 CA PRO W 33 3.187 -7.988 -0.753 1.00 0.00 C ATOM 512 C PRO W 33 3.350 -9.389 -1.341 1.00 0.00 C ATOM 513 O PRO W 33 3.469 -9.545 -2.555 1.00 0.00 O ATOM 514 CB PRO W 33 1.696 -7.614 -0.680 1.00 0.00 C ATOM 515 CG PRO W 33 1.485 -6.524 -1.678 1.00 0.00 C ATOM 516 CD PRO W 33 2.820 -5.898 -1.937 1.00 0.00 C ATOM 0 HA PRO W 33 3.670 -8.007 0.224 1.00 0.00 H new ATOM 0 HB2 PRO W 33 1.068 -8.475 -0.907 1.00 0.00 H new ATOM 0 HB3 PRO W 33 1.428 -7.280 0.322 1.00 0.00 H new ATOM 0 HG2 PRO W 33 1.062 -6.923 -2.600 1.00 0.00 H new ATOM 0 HG3 PRO W 33 0.780 -5.785 -1.297 1.00 0.00 H new ATOM 0 HD2 PRO W 33 2.912 -5.562 -2.970 1.00 0.00 H new ATOM 0 HD3 PRO W 33 2.985 -5.027 -1.302 1.00 0.00 H new ATOM 524 N GLN W 34 3.331 -10.399 -0.483 1.00 0.00 N ATOM 525 CA GLN W 34 3.538 -11.780 -0.911 1.00 0.00 C ATOM 526 C GLN W 34 2.495 -12.201 -1.947 1.00 0.00 C ATOM 527 O GLN W 34 2.783 -12.972 -2.863 1.00 0.00 O ATOM 528 CB GLN W 34 3.468 -12.713 0.294 1.00 0.00 C ATOM 529 CG GLN W 34 4.005 -14.099 0.003 1.00 0.00 C ATOM 530 CD GLN W 34 3.736 -15.077 1.128 1.00 0.00 C ATOM 531 OE1 GLN W 34 4.539 -15.973 1.393 1.00 0.00 O ATOM 532 NE2 GLN W 34 2.595 -14.929 1.779 1.00 0.00 N ATOM 0 H GLN W 34 3.174 -10.290 0.519 1.00 0.00 H new ATOM 0 HA GLN W 34 4.524 -11.847 -1.371 1.00 0.00 H new ATOM 0 HB2 GLN W 34 4.033 -12.276 1.118 1.00 0.00 H new ATOM 0 HB3 GLN W 34 2.432 -12.793 0.625 1.00 0.00 H new ATOM 0 HG2 GLN W 34 3.553 -14.474 -0.915 1.00 0.00 H new ATOM 0 HG3 GLN W 34 5.079 -14.039 -0.172 1.00 0.00 H new ATOM 0 HE21 GLN W 34 1.958 -14.173 1.527 1.00 0.00 H new ATOM 0 HE22 GLN W 34 2.351 -15.571 2.533 1.00 0.00 H new ATOM 541 N GLU W 35 1.283 -11.672 -1.804 1.00 0.00 N ATOM 542 CA GLU W 35 0.183 -12.039 -2.687 1.00 0.00 C ATOM 543 C GLU W 35 0.056 -11.055 -3.849 1.00 0.00 C ATOM 544 O GLU W 35 -0.909 -11.097 -4.616 1.00 0.00 O ATOM 545 CB GLU W 35 -1.123 -12.117 -1.900 1.00 0.00 C ATOM 546 CG GLU W 35 -1.088 -13.143 -0.778 1.00 0.00 C ATOM 547 CD GLU W 35 -0.660 -14.514 -1.257 1.00 0.00 C ATOM 548 OE1 GLU W 35 -1.413 -15.143 -2.031 1.00 0.00 O ATOM 549 OE2 GLU W 35 0.440 -14.964 -0.878 1.00 0.00 O ATOM 0 H GLU W 35 1.039 -10.989 -1.086 1.00 0.00 H new ATOM 0 HA GLU W 35 0.397 -13.022 -3.107 1.00 0.00 H new ATOM 0 HB2 GLU W 35 -1.345 -11.136 -1.479 1.00 0.00 H new ATOM 0 HB3 GLU W 35 -1.937 -12.363 -2.583 1.00 0.00 H new ATOM 0 HG2 GLU W 35 -0.403 -12.803 -0.001 1.00 0.00 H new ATOM 0 HG3 GLU W 35 -2.076 -13.213 -0.323 1.00 0.00 H new ATOM 556 N LEU W 36 1.033 -10.174 -3.972 1.00 0.00 N ATOM 557 CA LEU W 36 1.100 -9.265 -5.095 1.00 0.00 C ATOM 558 C LEU W 36 1.834 -9.968 -6.231 1.00 0.00 C ATOM 559 O LEU W 36 3.061 -10.036 -6.240 1.00 0.00 O ATOM 560 CB LEU W 36 1.836 -7.988 -4.683 1.00 0.00 C ATOM 561 CG LEU W 36 1.452 -6.694 -5.421 1.00 0.00 C ATOM 562 CD1 LEU W 36 1.463 -6.876 -6.934 1.00 0.00 C ATOM 563 CD2 LEU W 36 0.099 -6.194 -4.936 1.00 0.00 C ATOM 0 H LEU W 36 1.794 -10.071 -3.301 1.00 0.00 H new ATOM 0 HA LEU W 36 0.099 -8.986 -5.423 1.00 0.00 H new ATOM 0 HB2 LEU W 36 1.673 -7.831 -3.617 1.00 0.00 H new ATOM 0 HB3 LEU W 36 2.905 -8.153 -4.821 1.00 0.00 H new ATOM 0 HG LEU W 36 2.205 -5.941 -5.189 1.00 0.00 H new ATOM 0 HD11 LEU W 36 1.186 -5.938 -7.415 1.00 0.00 H new ATOM 0 HD12 LEU W 36 2.462 -7.169 -7.258 1.00 0.00 H new ATOM 0 HD13 LEU W 36 0.749 -7.651 -7.212 1.00 0.00 H new ATOM 0 HD21 LEU W 36 -0.162 -5.278 -5.466 1.00 0.00 H new ATOM 0 HD22 LEU W 36 -0.660 -6.953 -5.128 1.00 0.00 H new ATOM 0 HD23 LEU W 36 0.148 -5.993 -3.866 1.00 0.00 H new ATOM 575 N LYS W 37 1.080 -10.524 -7.156 1.00 0.00 N ATOM 576 CA LYS W 37 1.667 -11.299 -8.234 1.00 0.00 C ATOM 577 C LYS W 37 1.958 -10.404 -9.430 1.00 0.00 C ATOM 578 O LYS W 37 1.057 -10.233 -10.279 1.00 0.00 O ATOM 579 CB LYS W 37 0.725 -12.439 -8.623 1.00 0.00 C ATOM 580 CG LYS W 37 1.411 -13.589 -9.347 1.00 0.00 C ATOM 581 CD LYS W 37 2.487 -14.229 -8.482 1.00 0.00 C ATOM 582 CE LYS W 37 1.919 -14.773 -7.173 1.00 0.00 C ATOM 583 NZ LYS W 37 0.977 -15.912 -7.384 1.00 0.00 N ATOM 584 OXT LYS W 37 3.075 -9.851 -9.499 1.00 0.00 O ATOM 0 H LYS W 37 0.063 -10.455 -7.185 1.00 0.00 H new ATOM 0 HA LYS W 37 2.610 -11.727 -7.895 1.00 0.00 H new ATOM 0 HB2 LYS W 37 0.246 -12.824 -7.723 1.00 0.00 H new ATOM 0 HB3 LYS W 37 -0.066 -12.042 -9.260 1.00 0.00 H new ATOM 0 HG2 LYS W 37 0.671 -14.340 -9.624 1.00 0.00 H new ATOM 0 HG3 LYS W 37 1.856 -13.224 -10.273 1.00 0.00 H new ATOM 0 HD2 LYS W 37 2.963 -15.039 -9.035 1.00 0.00 H new ATOM 0 HD3 LYS W 37 3.262 -13.494 -8.264 1.00 0.00 H new ATOM 0 HE2 LYS W 37 2.739 -15.099 -6.533 1.00 0.00 H new ATOM 0 HE3 LYS W 37 1.402 -13.972 -6.645 1.00 0.00 H new ATOM 0 HZ1 LYS W 37 0.660 -16.276 -6.463 1.00 0.00 H new ATOM 0 HZ2 LYS W 37 0.154 -15.585 -7.929 1.00 0.00 H new ATOM 0 HZ3 LYS W 37 1.460 -16.669 -7.908 1.00 0.00 H new TER 598 LYS W 37 ATOM 599 N PRO P 103 -10.269 11.332 0.981 1.00 0.00 N ATOM 600 CA PRO P 103 -9.426 10.320 1.600 1.00 0.00 C ATOM 601 C PRO P 103 -8.080 10.903 2.027 1.00 0.00 C ATOM 602 O PRO P 103 -7.725 12.017 1.631 1.00 0.00 O ATOM 603 CB PRO P 103 -9.232 9.280 0.484 1.00 0.00 C ATOM 604 CG PRO P 103 -9.790 9.891 -0.769 1.00 0.00 C ATOM 605 CD PRO P 103 -10.059 11.337 -0.468 1.00 0.00 C ATOM 0 HA PRO P 103 -9.870 9.904 2.504 1.00 0.00 H new ATOM 0 HB2 PRO P 103 -8.177 9.036 0.360 1.00 0.00 H new ATOM 0 HB3 PRO P 103 -9.748 8.351 0.726 1.00 0.00 H new ATOM 0 HG2 PRO P 103 -9.084 9.793 -1.594 1.00 0.00 H new ATOM 0 HG3 PRO P 103 -10.706 9.383 -1.072 1.00 0.00 H new ATOM 0 HD2 PRO P 103 -9.221 11.972 -0.753 1.00 0.00 H new ATOM 0 HD3 PRO P 103 -10.935 11.706 -1.003 1.00 0.00 H new ATOM 613 N THR P 104 -7.332 10.162 2.832 1.00 0.00 N ATOM 614 CA THR P 104 -6.017 10.609 3.262 1.00 0.00 C ATOM 615 C THR P 104 -5.017 9.458 3.161 1.00 0.00 C ATOM 616 O THR P 104 -5.391 8.290 3.286 1.00 0.00 O ATOM 617 CB THR P 104 -6.064 11.145 4.719 1.00 0.00 C ATOM 618 OG1 THR P 104 -4.756 11.539 5.164 1.00 0.00 O ATOM 619 CG2 THR P 104 -6.635 10.102 5.672 1.00 0.00 C ATOM 0 H THR P 104 -7.613 9.252 3.199 1.00 0.00 H new ATOM 0 HA THR P 104 -5.699 11.421 2.608 1.00 0.00 H new ATOM 0 HB THR P 104 -6.718 12.017 4.722 1.00 0.00 H new ATOM 0 HG1 THR P 104 -4.810 11.875 6.083 1.00 0.00 H new ATOM 0 HG21 THR P 104 -6.655 10.506 6.684 1.00 0.00 H new ATOM 0 HG22 THR P 104 -7.648 9.844 5.364 1.00 0.00 H new ATOM 0 HG23 THR P 104 -6.011 9.209 5.650 1.00 0.00 H new ATOM 627 N PRO P 105 -3.742 9.762 2.890 1.00 0.00 N ATOM 628 CA PRO P 105 -2.684 8.757 2.889 1.00 0.00 C ATOM 629 C PRO P 105 -2.229 8.397 4.309 1.00 0.00 C ATOM 630 O PRO P 105 -2.262 9.245 5.209 1.00 0.00 O ATOM 631 CB PRO P 105 -1.576 9.456 2.101 1.00 0.00 C ATOM 632 CG PRO P 105 -1.737 10.890 2.458 1.00 0.00 C ATOM 633 CD PRO P 105 -3.223 11.110 2.566 1.00 0.00 C ATOM 0 HA PRO P 105 -2.994 7.804 2.459 1.00 0.00 H new ATOM 0 HB2 PRO P 105 -0.591 9.083 2.380 1.00 0.00 H new ATOM 0 HB3 PRO P 105 -1.686 9.296 1.028 1.00 0.00 H new ATOM 0 HG2 PRO P 105 -1.236 11.119 3.399 1.00 0.00 H new ATOM 0 HG3 PRO P 105 -1.298 11.536 1.698 1.00 0.00 H new ATOM 0 HD2 PRO P 105 -3.467 11.833 3.344 1.00 0.00 H new ATOM 0 HD3 PRO P 105 -3.643 11.490 1.634 1.00 0.00 H new ATOM 641 N PRO P 106 -1.796 7.143 4.529 1.00 0.00 N ATOM 642 CA PRO P 106 -1.172 6.728 5.772 1.00 0.00 C ATOM 643 C PRO P 106 0.266 7.195 5.786 1.00 0.00 C ATOM 644 O PRO P 106 0.869 7.345 4.717 1.00 0.00 O ATOM 645 CB PRO P 106 -1.274 5.206 5.758 1.00 0.00 C ATOM 646 CG PRO P 106 -1.317 4.825 4.323 1.00 0.00 C ATOM 647 CD PRO P 106 -1.780 6.042 3.545 1.00 0.00 C ATOM 0 HA PRO P 106 -1.644 7.146 6.661 1.00 0.00 H new ATOM 0 HB2 PRO P 106 -0.420 4.751 6.260 1.00 0.00 H new ATOM 0 HB3 PRO P 106 -2.168 4.868 6.281 1.00 0.00 H new ATOM 0 HG2 PRO P 106 -0.333 4.503 3.982 1.00 0.00 H new ATOM 0 HG3 PRO P 106 -1.998 3.988 4.168 1.00 0.00 H new ATOM 0 HD2 PRO P 106 -1.105 6.262 2.718 1.00 0.00 H new ATOM 0 HD3 PRO P 106 -2.769 5.883 3.115 1.00 0.00 H new ATOM 655 N PRO P 107 0.852 7.493 6.937 1.00 0.00 N ATOM 656 CA PRO P 107 2.240 7.885 6.942 1.00 0.00 C ATOM 657 C PRO P 107 3.109 6.647 6.787 1.00 0.00 C ATOM 658 O PRO P 107 2.749 5.559 7.246 1.00 0.00 O ATOM 659 CB PRO P 107 2.443 8.522 8.324 1.00 0.00 C ATOM 660 CG PRO P 107 1.098 8.527 8.988 1.00 0.00 C ATOM 661 CD PRO P 107 0.259 7.500 8.277 1.00 0.00 C ATOM 0 HA PRO P 107 2.503 8.567 6.134 1.00 0.00 H new ATOM 0 HB2 PRO P 107 3.164 7.954 8.912 1.00 0.00 H new ATOM 0 HB3 PRO P 107 2.834 9.535 8.231 1.00 0.00 H new ATOM 0 HG2 PRO P 107 1.189 8.286 10.047 1.00 0.00 H new ATOM 0 HG3 PRO P 107 0.639 9.513 8.924 1.00 0.00 H new ATOM 0 HD2 PRO P 107 0.320 6.522 8.755 1.00 0.00 H new ATOM 0 HD3 PRO P 107 -0.795 7.779 8.255 1.00 0.00 H new ATOM 669 N LEU P 108 4.250 6.817 6.157 1.00 0.00 N ATOM 670 CA LEU P 108 5.043 5.688 5.721 1.00 0.00 C ATOM 671 C LEU P 108 5.818 5.079 6.886 1.00 0.00 C ATOM 672 O LEU P 108 6.203 5.781 7.822 1.00 0.00 O ATOM 673 CB LEU P 108 5.946 6.154 4.559 1.00 0.00 C ATOM 674 CG LEU P 108 7.271 5.430 4.345 1.00 0.00 C ATOM 675 CD1 LEU P 108 7.062 4.190 3.506 1.00 0.00 C ATOM 676 CD2 LEU P 108 8.257 6.365 3.674 1.00 0.00 C ATOM 0 H LEU P 108 4.651 7.728 5.934 1.00 0.00 H new ATOM 0 HA LEU P 108 4.403 4.885 5.354 1.00 0.00 H new ATOM 0 HB2 LEU P 108 5.370 6.075 3.637 1.00 0.00 H new ATOM 0 HB3 LEU P 108 6.164 7.211 4.709 1.00 0.00 H new ATOM 0 HG LEU P 108 7.673 5.124 5.311 1.00 0.00 H new ATOM 0 HD11 LEU P 108 8.016 3.683 3.361 1.00 0.00 H new ATOM 0 HD12 LEU P 108 6.369 3.520 4.014 1.00 0.00 H new ATOM 0 HD13 LEU P 108 6.650 4.472 2.537 1.00 0.00 H new ATOM 0 HD21 LEU P 108 9.204 5.847 3.521 1.00 0.00 H new ATOM 0 HD22 LEU P 108 7.858 6.684 2.711 1.00 0.00 H new ATOM 0 HD23 LEU P 108 8.419 7.238 4.306 1.00 0.00 H new ATOM 688 N PRO P 109 6.053 3.761 6.837 1.00 0.00 N ATOM 689 CA PRO P 109 6.856 3.074 7.853 1.00 0.00 C ATOM 690 C PRO P 109 8.353 3.306 7.651 1.00 0.00 C ATOM 691 O PRO P 109 8.783 3.699 6.573 1.00 0.00 O ATOM 692 CB PRO P 109 6.554 1.580 7.621 1.00 0.00 C ATOM 693 CG PRO P 109 5.520 1.497 6.537 1.00 0.00 C ATOM 694 CD PRO P 109 5.408 2.836 5.896 1.00 0.00 C ATOM 0 HA PRO P 109 6.614 3.432 8.854 1.00 0.00 H new ATOM 0 HB2 PRO P 109 7.459 1.046 7.331 1.00 0.00 H new ATOM 0 HB3 PRO P 109 6.189 1.115 8.537 1.00 0.00 H new ATOM 0 HG2 PRO P 109 5.802 0.745 5.800 1.00 0.00 H new ATOM 0 HG3 PRO P 109 4.559 1.192 6.951 1.00 0.00 H new ATOM 0 HD2 PRO P 109 5.903 2.852 4.925 1.00 0.00 H new ATOM 0 HD3 PRO P 109 4.366 3.107 5.727 1.00 0.00 H new ATOM 702 N PRO P 110 9.157 3.115 8.711 1.00 0.00 N ATOM 703 CA PRO P 110 10.610 3.306 8.658 1.00 0.00 C ATOM 704 C PRO P 110 11.283 2.305 7.731 1.00 0.00 C ATOM 705 O PRO P 110 11.106 1.085 7.941 1.00 0.00 O ATOM 706 CB PRO P 110 11.072 3.084 10.104 1.00 0.00 C ATOM 707 CG PRO P 110 9.836 3.194 10.929 1.00 0.00 C ATOM 708 CD PRO P 110 8.716 2.715 10.053 1.00 0.00 C ATOM 709 OXT PRO P 110 12.006 2.734 6.815 1.00 0.00 O ATOM 0 HA PRO P 110 10.871 4.290 8.268 1.00 0.00 H new ATOM 0 HB2 PRO P 110 11.539 2.106 10.223 1.00 0.00 H new ATOM 0 HB3 PRO P 110 11.811 3.828 10.400 1.00 0.00 H new ATOM 0 HG2 PRO P 110 9.913 2.588 11.832 1.00 0.00 H new ATOM 0 HG3 PRO P 110 9.670 4.223 11.249 1.00 0.00 H new ATOM 0 HD2 PRO P 110 8.577 1.637 10.128 1.00 0.00 H new ATOM 0 HD3 PRO P 110 7.766 3.178 10.321 1.00 0.00 H new TER 717 PRO P 110