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 Set 1.1: W 3 THR OG1 : rot 57:sc= 1.95 USER MOD Set 1.2: W 37 LYS NZ :NH3+ 169:sc= 1.61 (180deg=0.799) USER MOD Set 2.1: W 21 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: W 28 SER OG : rot -92:sc= 1.6 USER MOD Single : P 104 THR OG1 : rot 180:sc= 0 USER MOD Single : W 1 GLY N :NH3+ -139:sc= 0.0718 (180deg=0) USER MOD Single : W 6 SER OG : rot 170: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+ 162:sc= -0.0658 (180deg=-0.344) USER MOD Single : W 13 THR OG1 : rot 129:sc= 1.26 USER MOD Single : W 17 LYS NZ :NH3+ 161:sc= 1.25 (180deg=0.993) USER MOD Single : W 18 THR OG1 : rot 180:sc= 0 USER MOD Single : W 19 TYR OH : rot 140:sc= 0.333 USER MOD Single : W 20 TYR OH : rot 180:sc= 0 USER MOD Single : W 22 ASN : amide:sc= -15.5! C(o=-16!,f=-19!) USER MOD Single : W 23 ASN : amide:sc= -0.343 K(o=-0.34,f=-0.89) USER MOD Single : W 25 THR OG1 : rot -53:sc= 0.345 USER MOD Single : W 29 THR OG1 : rot -106:sc= 0.0394 USER MOD Single : W 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 34 GLN : amide:sc= 1.19 K(o=1.2,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY W 1 0.217 -23.866 -6.753 1.00 0.00 N ATOM 2 CA GLY W 1 -0.460 -23.471 -5.495 1.00 0.00 C ATOM 3 C GLY W 1 -1.354 -22.272 -5.698 1.00 0.00 C ATOM 4 O GLY W 1 -1.801 -22.010 -6.815 1.00 0.00 O ATOM 0 H1 GLY W 1 0.222 -24.903 -6.834 1.00 0.00 H new ATOM 0 H2 GLY W 1 -0.291 -23.458 -7.564 1.00 0.00 H new ATOM 0 H3 GLY W 1 1.196 -23.515 -6.746 1.00 0.00 H new ATOM 0 HA2 GLY W 1 -1.051 -24.307 -5.121 1.00 0.00 H new ATOM 0 HA3 GLY W 1 0.287 -23.244 -4.735 1.00 0.00 H new ATOM 10 N ALA W 2 -1.617 -21.539 -4.633 1.00 0.00 N ATOM 11 CA ALA W 2 -2.492 -20.386 -4.710 1.00 0.00 C ATOM 12 C ALA W 2 -1.762 -19.120 -4.297 1.00 0.00 C ATOM 13 O ALA W 2 -0.808 -19.165 -3.521 1.00 0.00 O ATOM 14 CB ALA W 2 -3.717 -20.594 -3.837 1.00 0.00 C ATOM 0 H ALA W 2 -1.237 -21.722 -3.704 1.00 0.00 H new ATOM 0 HA ALA W 2 -2.812 -20.272 -5.746 1.00 0.00 H new ATOM 0 HB1 ALA W 2 -4.365 -19.720 -3.905 1.00 0.00 H new ATOM 0 HB2 ALA W 2 -4.260 -21.476 -4.177 1.00 0.00 H new ATOM 0 HB3 ALA W 2 -3.406 -20.736 -2.802 1.00 0.00 H new ATOM 20 N THR W 3 -2.215 -18.000 -4.834 1.00 0.00 N ATOM 21 CA THR W 3 -1.687 -16.698 -4.482 1.00 0.00 C ATOM 22 C THR W 3 -2.842 -15.703 -4.349 1.00 0.00 C ATOM 23 O THR W 3 -3.476 -15.319 -5.332 1.00 0.00 O ATOM 24 CB THR W 3 -0.625 -16.217 -5.511 1.00 0.00 C ATOM 25 OG1 THR W 3 -0.167 -14.895 -5.196 1.00 0.00 O ATOM 26 CG2 THR W 3 -1.161 -16.249 -6.934 1.00 0.00 C ATOM 0 H THR W 3 -2.962 -17.971 -5.528 1.00 0.00 H new ATOM 0 HA THR W 3 -1.175 -16.769 -3.522 1.00 0.00 H new ATOM 0 HB THR W 3 0.214 -16.910 -5.447 1.00 0.00 H new ATOM 0 HG1 THR W 3 0.194 -14.882 -4.285 1.00 0.00 H new ATOM 0 HG21 THR W 3 -0.388 -15.906 -7.622 1.00 0.00 H new ATOM 0 HG22 THR W 3 -1.449 -17.268 -7.191 1.00 0.00 H new ATOM 0 HG23 THR W 3 -2.031 -15.596 -7.010 1.00 0.00 H new ATOM 34 N ALA W 4 -3.145 -15.332 -3.116 1.00 0.00 N ATOM 35 CA ALA W 4 -4.267 -14.454 -2.839 1.00 0.00 C ATOM 36 C ALA W 4 -3.789 -13.067 -2.444 1.00 0.00 C ATOM 37 O ALA W 4 -3.221 -12.873 -1.367 1.00 0.00 O ATOM 38 CB ALA W 4 -5.142 -15.046 -1.744 1.00 0.00 C ATOM 0 H ALA W 4 -2.627 -15.627 -2.289 1.00 0.00 H new ATOM 0 HA ALA W 4 -4.859 -14.360 -3.750 1.00 0.00 H new ATOM 0 HB1 ALA W 4 -5.980 -14.377 -1.546 1.00 0.00 H new ATOM 0 HB2 ALA W 4 -5.520 -16.016 -2.065 1.00 0.00 H new ATOM 0 HB3 ALA W 4 -4.554 -15.169 -0.835 1.00 0.00 H new ATOM 44 N VAL W 5 -4.035 -12.101 -3.310 1.00 0.00 N ATOM 45 CA VAL W 5 -3.641 -10.730 -3.043 1.00 0.00 C ATOM 46 C VAL W 5 -4.628 -10.055 -2.111 1.00 0.00 C ATOM 47 O VAL W 5 -5.844 -10.201 -2.256 1.00 0.00 O ATOM 48 CB VAL W 5 -3.531 -9.893 -4.340 1.00 0.00 C ATOM 49 CG1 VAL W 5 -2.193 -10.126 -5.026 1.00 0.00 C ATOM 50 CG2 VAL W 5 -4.682 -10.204 -5.291 1.00 0.00 C ATOM 0 H VAL W 5 -4.506 -12.240 -4.204 1.00 0.00 H new ATOM 0 HA VAL W 5 -2.659 -10.778 -2.573 1.00 0.00 H new ATOM 0 HB VAL W 5 -3.594 -8.841 -4.063 1.00 0.00 H new ATOM 0 HG11 VAL W 5 -2.141 -9.526 -5.935 1.00 0.00 H new ATOM 0 HG12 VAL W 5 -1.385 -9.838 -4.354 1.00 0.00 H new ATOM 0 HG13 VAL W 5 -2.094 -11.181 -5.281 1.00 0.00 H new ATOM 0 HG21 VAL W 5 -4.580 -9.602 -6.194 1.00 0.00 H new ATOM 0 HG22 VAL W 5 -4.660 -11.261 -5.555 1.00 0.00 H new ATOM 0 HG23 VAL W 5 -5.629 -9.971 -4.804 1.00 0.00 H new ATOM 60 N SER W 6 -4.096 -9.352 -1.130 1.00 0.00 N ATOM 61 CA SER W 6 -4.904 -8.513 -0.279 1.00 0.00 C ATOM 62 C SER W 6 -5.164 -7.200 -0.960 1.00 0.00 C ATOM 63 O SER W 6 -4.903 -7.033 -2.155 1.00 0.00 O ATOM 64 CB SER W 6 -4.222 -8.284 1.063 1.00 0.00 C ATOM 65 OG SER W 6 -3.900 -9.510 1.696 1.00 0.00 O ATOM 0 H SER W 6 -3.101 -9.348 -0.905 1.00 0.00 H new ATOM 0 HA SER W 6 -5.853 -9.017 -0.095 1.00 0.00 H new ATOM 0 HB2 SER W 6 -3.314 -7.699 0.916 1.00 0.00 H new ATOM 0 HB3 SER W 6 -4.876 -7.700 1.710 1.00 0.00 H new ATOM 0 HG SER W 6 -3.325 -9.337 2.470 1.00 0.00 H new ATOM 71 N GLU W 7 -5.678 -6.272 -0.202 1.00 0.00 N ATOM 72 CA GLU W 7 -5.839 -4.943 -0.692 1.00 0.00 C ATOM 73 C GLU W 7 -4.495 -4.260 -0.595 1.00 0.00 C ATOM 74 O GLU W 7 -3.927 -4.096 0.489 1.00 0.00 O ATOM 75 CB GLU W 7 -6.925 -4.173 0.083 1.00 0.00 C ATOM 76 CG GLU W 7 -7.082 -4.580 1.545 1.00 0.00 C ATOM 77 CD GLU W 7 -7.745 -5.933 1.716 1.00 0.00 C ATOM 78 OE1 GLU W 7 -8.956 -6.045 1.455 1.00 0.00 O ATOM 79 OE2 GLU W 7 -7.050 -6.892 2.104 1.00 0.00 O ATOM 0 H GLU W 7 -5.991 -6.417 0.758 1.00 0.00 H new ATOM 0 HA GLU W 7 -6.177 -4.965 -1.728 1.00 0.00 H new ATOM 0 HB2 GLU W 7 -6.695 -3.108 0.040 1.00 0.00 H new ATOM 0 HB3 GLU W 7 -7.880 -4.314 -0.423 1.00 0.00 H new ATOM 0 HG2 GLU W 7 -6.100 -4.600 2.018 1.00 0.00 H new ATOM 0 HG3 GLU W 7 -7.671 -3.825 2.065 1.00 0.00 H new ATOM 86 N TRP W 8 -4.009 -3.856 -1.747 1.00 0.00 N ATOM 87 CA TRP W 8 -2.665 -3.303 -1.877 1.00 0.00 C ATOM 88 C TRP W 8 -2.755 -1.927 -2.503 1.00 0.00 C ATOM 89 O TRP W 8 -2.968 -1.780 -3.704 1.00 0.00 O ATOM 90 CB TRP W 8 -1.770 -4.171 -2.803 1.00 0.00 C ATOM 91 CG TRP W 8 -1.604 -5.601 -2.376 1.00 0.00 C ATOM 92 CD1 TRP W 8 -1.654 -6.719 -3.158 1.00 0.00 C ATOM 93 CD2 TRP W 8 -1.381 -6.055 -1.059 1.00 0.00 C ATOM 94 NE1 TRP W 8 -1.468 -7.843 -2.386 1.00 0.00 N ATOM 95 CE2 TRP W 8 -1.310 -7.456 -1.083 1.00 0.00 C ATOM 96 CE3 TRP W 8 -1.239 -5.399 0.140 1.00 0.00 C ATOM 97 CZ2 TRP W 8 -1.107 -8.208 0.075 1.00 0.00 C ATOM 98 CZ3 TRP W 8 -1.051 -6.136 1.271 1.00 0.00 C ATOM 99 CH2 TRP W 8 -0.995 -7.523 1.248 1.00 0.00 C ATOM 0 H TRP W 8 -4.528 -3.898 -2.624 1.00 0.00 H new ATOM 0 HA TRP W 8 -2.227 -3.271 -0.879 1.00 0.00 H new ATOM 0 HB2 TRP W 8 -2.192 -4.155 -3.808 1.00 0.00 H new ATOM 0 HB3 TRP W 8 -0.784 -3.710 -2.864 1.00 0.00 H new ATOM 0 HD1 TRP W 8 -1.816 -6.721 -4.226 1.00 0.00 H new ATOM 0 HE1 TRP W 8 -1.451 -8.804 -2.728 1.00 0.00 H new ATOM 0 HE3 TRP W 8 -1.276 -4.321 0.185 1.00 0.00 H new ATOM 0 HZ2 TRP W 8 -1.042 -9.286 0.043 1.00 0.00 H new ATOM 0 HZ3 TRP W 8 -0.942 -5.624 2.216 1.00 0.00 H new ATOM 0 HH2 TRP W 8 -0.861 -8.066 2.172 1.00 0.00 H new ATOM 110 N THR W 9 -2.611 -0.917 -1.663 1.00 0.00 N ATOM 111 CA THR W 9 -2.648 0.454 -2.116 1.00 0.00 C ATOM 112 C THR W 9 -1.239 0.975 -2.297 1.00 0.00 C ATOM 113 O THR W 9 -0.303 0.510 -1.648 1.00 0.00 O ATOM 114 CB THR W 9 -3.362 1.357 -1.109 1.00 0.00 C ATOM 115 OG1 THR W 9 -4.570 0.733 -0.655 1.00 0.00 O ATOM 116 CG2 THR W 9 -3.678 2.718 -1.706 1.00 0.00 C ATOM 0 H THR W 9 -2.467 -1.026 -0.659 1.00 0.00 H new ATOM 0 HA THR W 9 -3.191 0.470 -3.061 1.00 0.00 H new ATOM 0 HB THR W 9 -2.690 1.507 -0.264 1.00 0.00 H new ATOM 0 HG1 THR W 9 -5.018 1.319 -0.010 1.00 0.00 H new ATOM 0 HG21 THR W 9 -4.185 3.333 -0.962 1.00 0.00 H new ATOM 0 HG22 THR W 9 -2.752 3.206 -2.010 1.00 0.00 H new ATOM 0 HG23 THR W 9 -4.324 2.593 -2.575 1.00 0.00 H new ATOM 124 N GLU W 10 -1.116 1.947 -3.160 1.00 0.00 N ATOM 125 CA GLU W 10 0.159 2.531 -3.480 1.00 0.00 C ATOM 126 C GLU W 10 0.215 3.964 -2.966 1.00 0.00 C ATOM 127 O GLU W 10 -0.640 4.790 -3.288 1.00 0.00 O ATOM 128 CB GLU W 10 0.380 2.469 -4.990 1.00 0.00 C ATOM 129 CG GLU W 10 -0.628 3.265 -5.798 1.00 0.00 C ATOM 130 CD GLU W 10 -0.467 3.053 -7.287 1.00 0.00 C ATOM 131 OE1 GLU W 10 0.377 3.736 -7.903 1.00 0.00 O ATOM 132 OE2 GLU W 10 -1.182 2.194 -7.846 1.00 0.00 O ATOM 0 H GLU W 10 -1.902 2.359 -3.664 1.00 0.00 H new ATOM 0 HA GLU W 10 0.958 1.971 -2.994 1.00 0.00 H new ATOM 0 HB2 GLU W 10 1.381 2.837 -5.215 1.00 0.00 H new ATOM 0 HB3 GLU W 10 0.344 1.427 -5.309 1.00 0.00 H new ATOM 0 HG2 GLU W 10 -1.637 2.979 -5.500 1.00 0.00 H new ATOM 0 HG3 GLU W 10 -0.517 4.325 -5.570 1.00 0.00 H new ATOM 139 N TYR W 11 1.192 4.241 -2.127 1.00 0.00 N ATOM 140 CA TYR W 11 1.421 5.591 -1.649 1.00 0.00 C ATOM 141 C TYR W 11 2.866 5.988 -1.911 1.00 0.00 C ATOM 142 O TYR W 11 3.782 5.523 -1.237 1.00 0.00 O ATOM 143 CB TYR W 11 1.072 5.718 -0.155 1.00 0.00 C ATOM 144 CG TYR W 11 -0.401 5.982 0.113 1.00 0.00 C ATOM 145 CD1 TYR W 11 -0.894 7.280 0.128 1.00 0.00 C ATOM 146 CD2 TYR W 11 -1.309 4.943 0.320 1.00 0.00 C ATOM 147 CE1 TYR W 11 -2.227 7.536 0.329 1.00 0.00 C ATOM 148 CE2 TYR W 11 -2.652 5.200 0.532 1.00 0.00 C ATOM 149 CZ TYR W 11 -3.107 6.499 0.528 1.00 0.00 C ATOM 150 OH TYR W 11 -4.445 6.767 0.731 1.00 0.00 O ATOM 0 H TYR W 11 1.843 3.547 -1.760 1.00 0.00 H new ATOM 0 HA TYR W 11 0.766 6.272 -2.192 1.00 0.00 H new ATOM 0 HB2 TYR W 11 1.366 4.801 0.356 1.00 0.00 H new ATOM 0 HB3 TYR W 11 1.661 6.527 0.278 1.00 0.00 H new ATOM 0 HD1 TYR W 11 -0.214 8.106 -0.022 1.00 0.00 H new ATOM 0 HD2 TYR W 11 -0.958 3.922 0.315 1.00 0.00 H new ATOM 0 HE1 TYR W 11 -2.586 8.555 0.331 1.00 0.00 H new ATOM 0 HE2 TYR W 11 -3.340 4.385 0.700 1.00 0.00 H new ATOM 0 HH TYR W 11 -4.932 5.926 0.854 1.00 0.00 H new ATOM 160 N LYS W 12 3.069 6.809 -2.933 1.00 0.00 N ATOM 161 CA LYS W 12 4.392 7.291 -3.256 1.00 0.00 C ATOM 162 C LYS W 12 4.676 8.541 -2.449 1.00 0.00 C ATOM 163 O LYS W 12 4.065 9.592 -2.661 1.00 0.00 O ATOM 164 CB LYS W 12 4.520 7.578 -4.751 1.00 0.00 C ATOM 165 CG LYS W 12 5.919 8.001 -5.160 1.00 0.00 C ATOM 166 CD LYS W 12 5.984 8.435 -6.621 1.00 0.00 C ATOM 167 CE LYS W 12 5.247 9.743 -6.849 1.00 0.00 C ATOM 168 NZ LYS W 12 5.869 10.862 -6.089 1.00 0.00 N ATOM 0 H LYS W 12 2.331 7.151 -3.548 1.00 0.00 H new ATOM 0 HA LYS W 12 5.122 6.522 -3.004 1.00 0.00 H new ATOM 0 HB2 LYS W 12 4.238 6.686 -5.311 1.00 0.00 H new ATOM 0 HB3 LYS W 12 3.815 8.363 -5.026 1.00 0.00 H new ATOM 0 HG2 LYS W 12 6.250 8.822 -4.524 1.00 0.00 H new ATOM 0 HG3 LYS W 12 6.609 7.173 -4.997 1.00 0.00 H new ATOM 0 HD2 LYS W 12 7.026 8.546 -6.922 1.00 0.00 H new ATOM 0 HD3 LYS W 12 5.551 7.658 -7.251 1.00 0.00 H new ATOM 0 HE2 LYS W 12 5.247 9.981 -7.913 1.00 0.00 H new ATOM 0 HE3 LYS W 12 4.206 9.632 -6.547 1.00 0.00 H new ATOM 0 HZ1 LYS W 12 5.553 11.770 -6.487 1.00 0.00 H new ATOM 0 HZ2 LYS W 12 5.584 10.804 -5.090 1.00 0.00 H new ATOM 0 HZ3 LYS W 12 6.905 10.795 -6.158 1.00 0.00 H new ATOM 182 N THR W 13 5.595 8.415 -1.521 1.00 0.00 N ATOM 183 CA THR W 13 5.877 9.473 -0.582 1.00 0.00 C ATOM 184 C THR W 13 6.796 10.520 -1.210 1.00 0.00 C ATOM 185 O THR W 13 7.189 10.394 -2.375 1.00 0.00 O ATOM 186 CB THR W 13 6.511 8.880 0.690 1.00 0.00 C ATOM 187 OG1 THR W 13 7.813 8.358 0.380 1.00 0.00 O ATOM 188 CG2 THR W 13 5.635 7.754 1.240 1.00 0.00 C ATOM 0 H THR W 13 6.166 7.579 -1.396 1.00 0.00 H new ATOM 0 HA THR W 13 4.944 9.968 -0.313 1.00 0.00 H new ATOM 0 HB THR W 13 6.597 9.666 1.440 1.00 0.00 H new ATOM 0 HG1 THR W 13 8.469 8.719 1.012 1.00 0.00 H new ATOM 0 HG21 THR W 13 6.093 7.343 2.139 1.00 0.00 H new ATOM 0 HG22 THR W 13 4.648 8.147 1.483 1.00 0.00 H new ATOM 0 HG23 THR W 13 5.538 6.969 0.490 1.00 0.00 H new ATOM 196 N ALA W 14 7.140 11.545 -0.437 1.00 0.00 N ATOM 197 CA ALA W 14 8.010 12.621 -0.915 1.00 0.00 C ATOM 198 C ALA W 14 9.404 12.096 -1.231 1.00 0.00 C ATOM 199 O ALA W 14 10.205 12.762 -1.888 1.00 0.00 O ATOM 200 CB ALA W 14 8.084 13.736 0.118 1.00 0.00 C ATOM 0 H ALA W 14 6.829 11.656 0.528 1.00 0.00 H new ATOM 0 HA ALA W 14 7.584 13.021 -1.835 1.00 0.00 H new ATOM 0 HB1 ALA W 14 8.734 14.530 -0.250 1.00 0.00 H new ATOM 0 HB2 ALA W 14 7.085 14.136 0.293 1.00 0.00 H new ATOM 0 HB3 ALA W 14 8.486 13.341 1.051 1.00 0.00 H new ATOM 206 N ASP W 15 9.679 10.889 -0.762 1.00 0.00 N ATOM 207 CA ASP W 15 10.956 10.234 -1.006 1.00 0.00 C ATOM 208 C ASP W 15 11.052 9.756 -2.448 1.00 0.00 C ATOM 209 O ASP W 15 12.129 9.396 -2.926 1.00 0.00 O ATOM 210 CB ASP W 15 11.126 9.038 -0.067 1.00 0.00 C ATOM 211 CG ASP W 15 10.935 9.409 1.389 1.00 0.00 C ATOM 212 OD1 ASP W 15 9.769 9.433 1.851 1.00 0.00 O ATOM 213 OD2 ASP W 15 11.944 9.687 2.068 1.00 0.00 O ATOM 0 H ASP W 15 9.027 10.337 -0.204 1.00 0.00 H new ATOM 0 HA ASP W 15 11.747 10.960 -0.819 1.00 0.00 H new ATOM 0 HB2 ASP W 15 10.409 8.263 -0.338 1.00 0.00 H new ATOM 0 HB3 ASP W 15 12.121 8.613 -0.202 1.00 0.00 H new ATOM 218 N GLY W 16 9.919 9.763 -3.138 1.00 0.00 N ATOM 219 CA GLY W 16 9.864 9.269 -4.503 1.00 0.00 C ATOM 220 C GLY W 16 9.794 7.758 -4.567 1.00 0.00 C ATOM 221 O GLY W 16 9.984 7.162 -5.626 1.00 0.00 O ATOM 0 H GLY W 16 9.029 10.105 -2.774 1.00 0.00 H new ATOM 0 HA2 GLY W 16 8.994 9.692 -5.005 1.00 0.00 H new ATOM 0 HA3 GLY W 16 10.744 9.613 -5.047 1.00 0.00 H new ATOM 225 N LYS W 17 9.502 7.137 -3.437 1.00 0.00 N ATOM 226 CA LYS W 17 9.386 5.691 -3.368 1.00 0.00 C ATOM 227 C LYS W 17 7.936 5.292 -3.115 1.00 0.00 C ATOM 228 O LYS W 17 7.270 5.851 -2.241 1.00 0.00 O ATOM 229 CB LYS W 17 10.296 5.140 -2.268 1.00 0.00 C ATOM 230 CG LYS W 17 10.322 3.621 -2.174 1.00 0.00 C ATOM 231 CD LYS W 17 11.012 2.979 -3.369 1.00 0.00 C ATOM 232 CE LYS W 17 11.135 1.472 -3.186 1.00 0.00 C ATOM 233 NZ LYS W 17 11.823 0.821 -4.334 1.00 0.00 N ATOM 0 H LYS W 17 9.340 7.615 -2.551 1.00 0.00 H new ATOM 0 HA LYS W 17 9.700 5.265 -4.321 1.00 0.00 H new ATOM 0 HB2 LYS W 17 11.311 5.498 -2.440 1.00 0.00 H new ATOM 0 HB3 LYS W 17 9.973 5.546 -1.309 1.00 0.00 H new ATOM 0 HG2 LYS W 17 10.835 3.325 -1.259 1.00 0.00 H new ATOM 0 HG3 LYS W 17 9.301 3.246 -2.103 1.00 0.00 H new ATOM 0 HD2 LYS W 17 10.448 3.193 -4.277 1.00 0.00 H new ATOM 0 HD3 LYS W 17 12.003 3.415 -3.498 1.00 0.00 H new ATOM 0 HE2 LYS W 17 11.685 1.263 -2.269 1.00 0.00 H new ATOM 0 HE3 LYS W 17 10.141 1.040 -3.067 1.00 0.00 H new ATOM 0 HZ1 LYS W 17 12.171 -0.115 -4.045 1.00 0.00 H new ATOM 0 HZ2 LYS W 17 11.155 0.713 -5.124 1.00 0.00 H new ATOM 0 HZ3 LYS W 17 12.625 1.410 -4.637 1.00 0.00 H new ATOM 247 N THR W 18 7.442 4.352 -3.901 1.00 0.00 N ATOM 248 CA THR W 18 6.081 3.866 -3.755 1.00 0.00 C ATOM 249 C THR W 18 6.023 2.701 -2.777 1.00 0.00 C ATOM 250 O THR W 18 6.585 1.638 -3.046 1.00 0.00 O ATOM 251 CB THR W 18 5.517 3.414 -5.117 1.00 0.00 C ATOM 252 OG1 THR W 18 5.658 4.465 -6.085 1.00 0.00 O ATOM 253 CG2 THR W 18 4.049 3.023 -5.004 1.00 0.00 C ATOM 0 H THR W 18 7.968 3.907 -4.653 1.00 0.00 H new ATOM 0 HA THR W 18 5.477 4.687 -3.368 1.00 0.00 H new ATOM 0 HB THR W 18 6.085 2.541 -5.439 1.00 0.00 H new ATOM 0 HG1 THR W 18 5.298 4.167 -6.946 1.00 0.00 H new ATOM 0 HG21 THR W 18 3.680 2.709 -5.980 1.00 0.00 H new ATOM 0 HG22 THR W 18 3.945 2.201 -4.295 1.00 0.00 H new ATOM 0 HG23 THR W 18 3.470 3.878 -4.655 1.00 0.00 H new ATOM 261 N TYR W 19 5.371 2.907 -1.639 1.00 0.00 N ATOM 262 CA TYR W 19 5.176 1.829 -0.681 1.00 0.00 C ATOM 263 C TYR W 19 3.757 1.287 -0.819 1.00 0.00 C ATOM 264 O TYR W 19 2.864 1.991 -1.305 1.00 0.00 O ATOM 265 CB TYR W 19 5.458 2.304 0.768 1.00 0.00 C ATOM 266 CG TYR W 19 4.331 3.080 1.447 1.00 0.00 C ATOM 267 CD1 TYR W 19 3.208 2.435 1.976 1.00 0.00 C ATOM 268 CD2 TYR W 19 4.394 4.466 1.571 1.00 0.00 C ATOM 269 CE1 TYR W 19 2.201 3.148 2.586 1.00 0.00 C ATOM 270 CE2 TYR W 19 3.387 5.178 2.186 1.00 0.00 C ATOM 271 CZ TYR W 19 2.291 4.515 2.688 1.00 0.00 C ATOM 272 OH TYR W 19 1.283 5.219 3.300 1.00 0.00 O ATOM 0 H TYR W 19 4.972 3.803 -1.360 1.00 0.00 H new ATOM 0 HA TYR W 19 5.886 1.030 -0.895 1.00 0.00 H new ATOM 0 HB2 TYR W 19 5.690 1.431 1.377 1.00 0.00 H new ATOM 0 HB3 TYR W 19 6.350 2.931 0.757 1.00 0.00 H new ATOM 0 HD1 TYR W 19 3.130 1.360 1.905 1.00 0.00 H new ATOM 0 HD2 TYR W 19 5.250 4.994 1.177 1.00 0.00 H new ATOM 0 HE1 TYR W 19 1.340 2.633 2.985 1.00 0.00 H new ATOM 0 HE2 TYR W 19 3.458 6.252 2.274 1.00 0.00 H new ATOM 0 HH TYR W 19 1.669 5.935 3.846 1.00 0.00 H new ATOM 282 N TYR W 20 3.548 0.044 -0.408 1.00 0.00 N ATOM 283 CA TYR W 20 2.216 -0.533 -0.421 1.00 0.00 C ATOM 284 C TYR W 20 1.730 -0.671 0.997 1.00 0.00 C ATOM 285 O TYR W 20 2.449 -1.140 1.874 1.00 0.00 O ATOM 286 CB TYR W 20 2.176 -1.896 -1.119 1.00 0.00 C ATOM 287 CG TYR W 20 2.694 -1.854 -2.541 1.00 0.00 C ATOM 288 CD1 TYR W 20 4.044 -2.039 -2.832 1.00 0.00 C ATOM 289 CD2 TYR W 20 1.825 -1.611 -3.593 1.00 0.00 C ATOM 290 CE1 TYR W 20 4.503 -1.983 -4.135 1.00 0.00 C ATOM 291 CE2 TYR W 20 2.277 -1.552 -4.894 1.00 0.00 C ATOM 292 CZ TYR W 20 3.614 -1.740 -5.161 1.00 0.00 C ATOM 293 OH TYR W 20 4.063 -1.679 -6.460 1.00 0.00 O ATOM 0 H TYR W 20 4.279 -0.578 -0.064 1.00 0.00 H new ATOM 0 HA TYR W 20 1.566 0.134 -0.987 1.00 0.00 H new ATOM 0 HB2 TYR W 20 2.768 -2.609 -0.545 1.00 0.00 H new ATOM 0 HB3 TYR W 20 1.150 -2.264 -1.124 1.00 0.00 H new ATOM 0 HD1 TYR W 20 4.741 -2.229 -2.029 1.00 0.00 H new ATOM 0 HD2 TYR W 20 0.774 -1.465 -3.390 1.00 0.00 H new ATOM 0 HE1 TYR W 20 5.552 -2.129 -4.348 1.00 0.00 H new ATOM 0 HE2 TYR W 20 1.585 -1.359 -5.700 1.00 0.00 H new ATOM 0 HH TYR W 20 3.308 -1.501 -7.059 1.00 0.00 H new ATOM 303 N TYR W 21 0.515 -0.279 1.237 1.00 0.00 N ATOM 304 CA TYR W 21 0.016 -0.290 2.581 1.00 0.00 C ATOM 305 C TYR W 21 -1.150 -1.240 2.660 1.00 0.00 C ATOM 306 O TYR W 21 -2.221 -1.009 2.097 1.00 0.00 O ATOM 307 CB TYR W 21 -0.363 1.114 3.006 1.00 0.00 C ATOM 308 CG TYR W 21 -0.146 1.397 4.470 1.00 0.00 C ATOM 309 CD1 TYR W 21 1.135 1.660 4.980 1.00 0.00 C ATOM 310 CD2 TYR W 21 -1.226 1.460 5.339 1.00 0.00 C ATOM 311 CE1 TYR W 21 1.319 1.983 6.301 1.00 0.00 C ATOM 312 CE2 TYR W 21 -1.040 1.775 6.667 1.00 0.00 C ATOM 313 CZ TYR W 21 0.231 2.043 7.145 1.00 0.00 C ATOM 314 OH TYR W 21 0.414 2.368 8.468 1.00 0.00 O ATOM 0 H TYR W 21 -0.143 0.049 0.530 1.00 0.00 H new ATOM 0 HA TYR W 21 0.787 -0.636 3.270 1.00 0.00 H new ATOM 0 HB2 TYR W 21 0.216 1.828 2.420 1.00 0.00 H new ATOM 0 HB3 TYR W 21 -1.413 1.283 2.767 1.00 0.00 H new ATOM 0 HD1 TYR W 21 1.990 1.607 4.322 1.00 0.00 H new ATOM 0 HD2 TYR W 21 -2.221 1.260 4.971 1.00 0.00 H new ATOM 0 HE1 TYR W 21 2.310 2.189 6.677 1.00 0.00 H new ATOM 0 HE2 TYR W 21 -1.887 1.813 7.336 1.00 0.00 H new ATOM 0 HH TYR W 21 -0.452 2.368 8.928 1.00 0.00 H new ATOM 324 N ASN W 22 -0.890 -2.342 3.320 1.00 0.00 N ATOM 325 CA ASN W 22 -1.825 -3.431 3.410 1.00 0.00 C ATOM 326 C ASN W 22 -3.022 -3.045 4.254 1.00 0.00 C ATOM 327 O ASN W 22 -2.919 -2.886 5.464 1.00 0.00 O ATOM 328 CB ASN W 22 -1.127 -4.638 4.024 1.00 0.00 C ATOM 329 CG ASN W 22 -2.045 -5.828 4.187 1.00 0.00 C ATOM 330 OD1 ASN W 22 -1.882 -6.627 5.109 1.00 0.00 O ATOM 331 ND2 ASN W 22 -3.007 -5.966 3.281 1.00 0.00 N ATOM 0 H ASN W 22 -0.013 -2.507 3.814 1.00 0.00 H new ATOM 0 HA ASN W 22 -2.180 -3.676 2.409 1.00 0.00 H new ATOM 0 HB2 ASN W 22 -0.282 -4.921 3.397 1.00 0.00 H new ATOM 0 HB3 ASN W 22 -0.723 -4.361 4.998 1.00 0.00 H new ATOM 0 HD21 ASN W 22 -3.647 -6.759 3.333 1.00 0.00 H new ATOM 0 HD22 ASN W 22 -3.106 -5.279 2.533 1.00 0.00 H new ATOM 338 N ASN W 23 -4.163 -2.915 3.621 1.00 0.00 N ATOM 339 CA ASN W 23 -5.372 -2.590 4.343 1.00 0.00 C ATOM 340 C ASN W 23 -5.989 -3.880 4.931 1.00 0.00 C ATOM 341 O ASN W 23 -7.101 -3.868 5.443 1.00 0.00 O ATOM 342 CB ASN W 23 -6.352 -1.871 3.401 1.00 0.00 C ATOM 343 CG ASN W 23 -7.630 -1.394 4.077 1.00 0.00 C ATOM 344 OD1 ASN W 23 -8.657 -2.070 4.037 1.00 0.00 O ATOM 345 ND2 ASN W 23 -7.576 -0.223 4.697 1.00 0.00 N ATOM 0 H ASN W 23 -4.281 -3.028 2.614 1.00 0.00 H new ATOM 0 HA ASN W 23 -5.146 -1.920 5.172 1.00 0.00 H new ATOM 0 HB2 ASN W 23 -5.848 -1.013 2.956 1.00 0.00 H new ATOM 0 HB3 ASN W 23 -6.615 -2.545 2.585 1.00 0.00 H new ATOM 0 HD21 ASN W 23 -8.405 0.146 5.163 1.00 0.00 H new ATOM 0 HD22 ASN W 23 -6.705 0.308 4.708 1.00 0.00 H new ATOM 352 N ARG W 24 -5.237 -5.001 4.855 1.00 0.00 N ATOM 353 CA ARG W 24 -5.712 -6.307 5.352 1.00 0.00 C ATOM 354 C ARG W 24 -6.142 -6.209 6.821 1.00 0.00 C ATOM 355 O ARG W 24 -7.302 -5.956 7.136 1.00 0.00 O ATOM 356 CB ARG W 24 -4.637 -7.392 5.202 1.00 0.00 C ATOM 357 CG ARG W 24 -5.019 -8.768 5.738 1.00 0.00 C ATOM 358 CD ARG W 24 -3.910 -9.782 5.489 1.00 0.00 C ATOM 359 NE ARG W 24 -2.586 -9.250 5.841 1.00 0.00 N ATOM 360 CZ ARG W 24 -1.572 -9.986 6.294 1.00 0.00 C ATOM 361 NH1 ARG W 24 -1.715 -11.291 6.494 1.00 0.00 N ATOM 362 NH2 ARG W 24 -0.407 -9.413 6.556 1.00 0.00 N ATOM 0 H ARG W 24 -4.299 -5.025 4.454 1.00 0.00 H new ATOM 0 HA ARG W 24 -6.573 -6.588 4.745 1.00 0.00 H new ATOM 0 HB2 ARG W 24 -4.387 -7.489 4.145 1.00 0.00 H new ATOM 0 HB3 ARG W 24 -3.734 -7.059 5.714 1.00 0.00 H new ATOM 0 HG2 ARG W 24 -5.222 -8.702 6.807 1.00 0.00 H new ATOM 0 HG3 ARG W 24 -5.938 -9.105 5.260 1.00 0.00 H new ATOM 0 HD2 ARG W 24 -4.105 -10.682 6.071 1.00 0.00 H new ATOM 0 HD3 ARG W 24 -3.915 -10.074 4.439 1.00 0.00 H new ATOM 0 HE ARG W 24 -2.433 -8.248 5.731 1.00 0.00 H new ATOM 0 HH11 ARG W 24 -2.609 -11.742 6.300 1.00 0.00 H new ATOM 0 HH12 ARG W 24 -0.930 -11.843 6.841 1.00 0.00 H new ATOM 0 HH21 ARG W 24 -0.288 -8.410 6.411 1.00 0.00 H new ATOM 0 HH22 ARG W 24 0.371 -9.974 6.903 1.00 0.00 H new ATOM 376 N THR W 25 -5.194 -6.444 7.716 1.00 0.00 N ATOM 377 CA THR W 25 -5.404 -6.241 9.141 1.00 0.00 C ATOM 378 C THR W 25 -4.779 -4.908 9.561 1.00 0.00 C ATOM 379 O THR W 25 -4.399 -4.716 10.717 1.00 0.00 O ATOM 380 CB THR W 25 -4.803 -7.415 9.956 1.00 0.00 C ATOM 381 OG1 THR W 25 -5.202 -7.340 11.334 1.00 0.00 O ATOM 382 CG2 THR W 25 -3.282 -7.440 9.854 1.00 0.00 C ATOM 0 H THR W 25 -4.261 -6.779 7.476 1.00 0.00 H new ATOM 0 HA THR W 25 -6.474 -6.211 9.345 1.00 0.00 H new ATOM 0 HB THR W 25 -5.190 -8.340 9.528 1.00 0.00 H new ATOM 0 HG1 THR W 25 -4.980 -6.455 11.691 1.00 0.00 H new ATOM 0 HG21 THR W 25 -2.892 -8.275 10.436 1.00 0.00 H new ATOM 0 HG22 THR W 25 -2.989 -7.557 8.811 1.00 0.00 H new ATOM 0 HG23 THR W 25 -2.876 -6.506 10.242 1.00 0.00 H new ATOM 390 N LEU W 26 -4.726 -3.978 8.607 1.00 0.00 N ATOM 391 CA LEU W 26 -3.941 -2.754 8.742 1.00 0.00 C ATOM 392 C LEU W 26 -2.466 -3.110 8.944 1.00 0.00 C ATOM 393 O LEU W 26 -1.969 -3.207 10.064 1.00 0.00 O ATOM 394 CB LEU W 26 -4.461 -1.868 9.884 1.00 0.00 C ATOM 395 CG LEU W 26 -3.787 -0.500 10.005 1.00 0.00 C ATOM 396 CD1 LEU W 26 -3.987 0.316 8.732 1.00 0.00 C ATOM 397 CD2 LEU W 26 -4.338 0.245 11.208 1.00 0.00 C ATOM 0 H LEU W 26 -5.226 -4.053 7.721 1.00 0.00 H new ATOM 0 HA LEU W 26 -4.044 -2.175 7.824 1.00 0.00 H new ATOM 0 HB2 LEU W 26 -5.532 -1.717 9.747 1.00 0.00 H new ATOM 0 HB3 LEU W 26 -4.333 -2.403 10.825 1.00 0.00 H new ATOM 0 HG LEU W 26 -2.716 -0.651 10.144 1.00 0.00 H new ATOM 0 HD11 LEU W 26 -3.499 1.285 8.841 1.00 0.00 H new ATOM 0 HD12 LEU W 26 -3.552 -0.217 7.886 1.00 0.00 H new ATOM 0 HD13 LEU W 26 -5.053 0.464 8.558 1.00 0.00 H new ATOM 0 HD21 LEU W 26 -3.853 1.218 11.287 1.00 0.00 H new ATOM 0 HD22 LEU W 26 -5.413 0.384 11.089 1.00 0.00 H new ATOM 0 HD23 LEU W 26 -4.145 -0.331 12.113 1.00 0.00 H new ATOM 409 N GLU W 27 -1.795 -3.338 7.826 1.00 0.00 N ATOM 410 CA GLU W 27 -0.399 -3.754 7.801 1.00 0.00 C ATOM 411 C GLU W 27 0.362 -2.842 6.851 1.00 0.00 C ATOM 412 O GLU W 27 -0.233 -2.250 5.962 1.00 0.00 O ATOM 413 CB GLU W 27 -0.296 -5.206 7.315 1.00 0.00 C ATOM 414 CG GLU W 27 1.102 -5.785 7.395 1.00 0.00 C ATOM 415 CD GLU W 27 1.627 -5.811 8.810 1.00 0.00 C ATOM 416 OE1 GLU W 27 1.212 -6.700 9.582 1.00 0.00 O ATOM 417 OE2 GLU W 27 2.457 -4.944 9.157 1.00 0.00 O ATOM 0 H GLU W 27 -2.208 -3.239 6.899 1.00 0.00 H new ATOM 0 HA GLU W 27 0.025 -3.688 8.803 1.00 0.00 H new ATOM 0 HB2 GLU W 27 -0.969 -5.825 7.908 1.00 0.00 H new ATOM 0 HB3 GLU W 27 -0.641 -5.258 6.282 1.00 0.00 H new ATOM 0 HG2 GLU W 27 1.098 -6.798 6.992 1.00 0.00 H new ATOM 0 HG3 GLU W 27 1.774 -5.196 6.771 1.00 0.00 H new ATOM 424 N SER W 28 1.654 -2.686 7.044 1.00 0.00 N ATOM 425 CA SER W 28 2.433 -1.907 6.106 1.00 0.00 C ATOM 426 C SER W 28 3.447 -2.772 5.373 1.00 0.00 C ATOM 427 O SER W 28 3.944 -3.764 5.903 1.00 0.00 O ATOM 428 CB SER W 28 3.154 -0.773 6.813 1.00 0.00 C ATOM 429 OG SER W 28 2.377 -0.256 7.882 1.00 0.00 O ATOM 0 H SER W 28 2.179 -3.079 7.825 1.00 0.00 H new ATOM 0 HA SER W 28 1.737 -1.491 5.377 1.00 0.00 H new ATOM 0 HB2 SER W 28 4.111 -1.129 7.195 1.00 0.00 H new ATOM 0 HB3 SER W 28 3.372 0.023 6.101 1.00 0.00 H new ATOM 0 HG SER W 28 1.828 0.488 7.557 1.00 0.00 H new ATOM 435 N THR W 29 3.737 -2.393 4.146 1.00 0.00 N ATOM 436 CA THR W 29 4.868 -2.928 3.442 1.00 0.00 C ATOM 437 C THR W 29 5.445 -1.809 2.591 1.00 0.00 C ATOM 438 O THR W 29 4.881 -0.718 2.530 1.00 0.00 O ATOM 439 CB THR W 29 4.515 -4.198 2.611 1.00 0.00 C ATOM 440 OG1 THR W 29 5.647 -4.627 1.839 1.00 0.00 O ATOM 441 CG2 THR W 29 3.314 -3.980 1.698 1.00 0.00 C ATOM 0 H THR W 29 3.195 -1.710 3.617 1.00 0.00 H new ATOM 0 HA THR W 29 5.617 -3.275 4.154 1.00 0.00 H new ATOM 0 HB THR W 29 4.247 -4.977 3.324 1.00 0.00 H new ATOM 0 HG1 THR W 29 5.502 -4.405 0.895 1.00 0.00 H new ATOM 0 HG21 THR W 29 3.110 -4.894 1.141 1.00 0.00 H new ATOM 0 HG22 THR W 29 2.443 -3.719 2.299 1.00 0.00 H new ATOM 0 HG23 THR W 29 3.530 -3.171 1.000 1.00 0.00 H new ATOM 449 N TRP W 30 6.586 -2.040 2.004 1.00 0.00 N ATOM 450 CA TRP W 30 7.242 -1.028 1.206 1.00 0.00 C ATOM 451 C TRP W 30 7.198 -1.404 -0.263 1.00 0.00 C ATOM 452 O TRP W 30 6.549 -0.741 -1.064 1.00 0.00 O ATOM 453 CB TRP W 30 8.667 -0.865 1.684 1.00 0.00 C ATOM 454 CG TRP W 30 8.853 0.210 2.719 1.00 0.00 C ATOM 455 CD1 TRP W 30 8.593 0.169 4.071 1.00 0.00 C ATOM 456 CD2 TRP W 30 9.347 1.516 2.458 1.00 0.00 C ATOM 457 NE1 TRP W 30 9.005 1.337 4.653 1.00 0.00 N ATOM 458 CE2 TRP W 30 9.454 2.184 3.683 1.00 0.00 C ATOM 459 CE3 TRP W 30 9.732 2.170 1.296 1.00 0.00 C ATOM 460 CZ2 TRP W 30 9.946 3.480 3.779 1.00 0.00 C ATOM 461 CZ3 TRP W 30 10.203 3.462 1.386 1.00 0.00 C ATOM 462 CH2 TRP W 30 10.313 4.106 2.623 1.00 0.00 C ATOM 0 H TRP W 30 7.089 -2.926 2.061 1.00 0.00 H new ATOM 0 HA TRP W 30 6.721 -0.077 1.320 1.00 0.00 H new ATOM 0 HB2 TRP W 30 9.010 -1.814 2.097 1.00 0.00 H new ATOM 0 HB3 TRP W 30 9.302 -0.642 0.827 1.00 0.00 H new ATOM 0 HD1 TRP W 30 8.134 -0.658 4.592 1.00 0.00 H new ATOM 0 HE1 TRP W 30 8.980 1.541 5.652 1.00 0.00 H new ATOM 0 HE3 TRP W 30 9.664 1.675 0.338 1.00 0.00 H new ATOM 0 HZ2 TRP W 30 10.035 3.975 4.735 1.00 0.00 H new ATOM 0 HZ3 TRP W 30 10.492 3.986 0.487 1.00 0.00 H new ATOM 0 HH2 TRP W 30 10.695 5.115 2.664 1.00 0.00 H new ATOM 473 N GLU W 31 7.875 -2.481 -0.609 1.00 0.00 N ATOM 474 CA GLU W 31 7.859 -2.958 -1.975 1.00 0.00 C ATOM 475 C GLU W 31 6.860 -4.098 -2.113 1.00 0.00 C ATOM 476 O GLU W 31 6.075 -4.346 -1.190 1.00 0.00 O ATOM 477 CB GLU W 31 9.263 -3.377 -2.416 1.00 0.00 C ATOM 478 CG GLU W 31 10.297 -2.283 -2.184 1.00 0.00 C ATOM 479 CD GLU W 31 11.619 -2.535 -2.884 1.00 0.00 C ATOM 480 OE1 GLU W 31 12.322 -3.498 -2.516 1.00 0.00 O ATOM 481 OE2 GLU W 31 11.961 -1.758 -3.799 1.00 0.00 O ATOM 0 H GLU W 31 8.439 -3.038 0.033 1.00 0.00 H new ATOM 0 HA GLU W 31 7.542 -2.150 -2.634 1.00 0.00 H new ATOM 0 HB2 GLU W 31 9.559 -4.274 -1.872 1.00 0.00 H new ATOM 0 HB3 GLU W 31 9.245 -3.638 -3.474 1.00 0.00 H new ATOM 0 HG2 GLU W 31 9.890 -1.332 -2.527 1.00 0.00 H new ATOM 0 HG3 GLU W 31 10.476 -2.185 -1.113 1.00 0.00 H new ATOM 488 N LYS W 32 6.876 -4.762 -3.263 1.00 0.00 N ATOM 489 CA LYS W 32 5.901 -5.805 -3.576 1.00 0.00 C ATOM 490 C LYS W 32 5.747 -6.836 -2.464 1.00 0.00 C ATOM 491 O LYS W 32 6.720 -7.477 -2.056 1.00 0.00 O ATOM 492 CB LYS W 32 6.278 -6.556 -4.853 1.00 0.00 C ATOM 493 CG LYS W 32 5.985 -5.824 -6.150 1.00 0.00 C ATOM 494 CD LYS W 32 6.244 -6.747 -7.335 1.00 0.00 C ATOM 495 CE LYS W 32 5.653 -6.217 -8.630 1.00 0.00 C ATOM 496 NZ LYS W 32 6.367 -5.017 -9.136 1.00 0.00 N ATOM 0 H LYS W 32 7.560 -4.596 -4.002 1.00 0.00 H new ATOM 0 HA LYS W 32 4.956 -5.277 -3.702 1.00 0.00 H new ATOM 0 HB2 LYS W 32 7.343 -6.786 -4.818 1.00 0.00 H new ATOM 0 HB3 LYS W 32 5.747 -7.508 -4.865 1.00 0.00 H new ATOM 0 HG2 LYS W 32 4.949 -5.485 -6.161 1.00 0.00 H new ATOM 0 HG3 LYS W 32 6.612 -4.935 -6.226 1.00 0.00 H new ATOM 0 HD2 LYS W 32 7.319 -6.880 -7.459 1.00 0.00 H new ATOM 0 HD3 LYS W 32 5.823 -7.730 -7.124 1.00 0.00 H new ATOM 0 HE2 LYS W 32 5.686 -7.000 -9.387 1.00 0.00 H new ATOM 0 HE3 LYS W 32 4.603 -5.970 -8.472 1.00 0.00 H new ATOM 0 HZ1 LYS W 32 5.924 -4.697 -10.021 1.00 0.00 H new ATOM 0 HZ2 LYS W 32 6.315 -4.257 -8.428 1.00 0.00 H new ATOM 0 HZ3 LYS W 32 7.363 -5.256 -9.315 1.00 0.00 H new ATOM 510 N PRO W 33 4.519 -6.985 -1.949 1.00 0.00 N ATOM 511 CA PRO W 33 4.121 -8.161 -1.171 1.00 0.00 C ATOM 512 C PRO W 33 4.381 -9.439 -1.966 1.00 0.00 C ATOM 513 O PRO W 33 4.416 -9.399 -3.196 1.00 0.00 O ATOM 514 CB PRO W 33 2.612 -7.960 -0.985 1.00 0.00 C ATOM 515 CG PRO W 33 2.411 -6.492 -1.068 1.00 0.00 C ATOM 516 CD PRO W 33 3.432 -5.995 -2.053 1.00 0.00 C ATOM 0 HA PRO W 33 4.668 -8.259 -0.233 1.00 0.00 H new ATOM 0 HB2 PRO W 33 2.046 -8.481 -1.757 1.00 0.00 H new ATOM 0 HB3 PRO W 33 2.276 -8.351 -0.025 1.00 0.00 H new ATOM 0 HG2 PRO W 33 1.400 -6.254 -1.399 1.00 0.00 H new ATOM 0 HG3 PRO W 33 2.547 -6.023 -0.094 1.00 0.00 H new ATOM 0 HD2 PRO W 33 3.026 -5.949 -3.064 1.00 0.00 H new ATOM 0 HD3 PRO W 33 3.777 -4.992 -1.802 1.00 0.00 H new ATOM 524 N GLN W 34 4.544 -10.563 -1.278 1.00 0.00 N ATOM 525 CA GLN W 34 4.799 -11.845 -1.946 1.00 0.00 C ATOM 526 C GLN W 34 3.733 -12.145 -2.998 1.00 0.00 C ATOM 527 O GLN W 34 4.019 -12.706 -4.058 1.00 0.00 O ATOM 528 CB GLN W 34 4.848 -12.985 -0.922 1.00 0.00 C ATOM 529 CG GLN W 34 5.055 -14.355 -1.551 1.00 0.00 C ATOM 530 CD GLN W 34 4.970 -15.483 -0.548 1.00 0.00 C ATOM 531 OE1 GLN W 34 5.975 -15.891 0.040 1.00 0.00 O ATOM 532 NE2 GLN W 34 3.767 -15.988 -0.340 1.00 0.00 N ATOM 0 H GLN W 34 4.505 -10.618 -0.260 1.00 0.00 H new ATOM 0 HA GLN W 34 5.765 -11.768 -2.445 1.00 0.00 H new ATOM 0 HB2 GLN W 34 5.654 -12.793 -0.214 1.00 0.00 H new ATOM 0 HB3 GLN W 34 3.919 -12.992 -0.352 1.00 0.00 H new ATOM 0 HG2 GLN W 34 4.306 -14.509 -2.328 1.00 0.00 H new ATOM 0 HG3 GLN W 34 6.030 -14.382 -2.038 1.00 0.00 H new ATOM 0 HE21 GLN W 34 2.964 -15.619 -0.849 1.00 0.00 H new ATOM 0 HE22 GLN W 34 3.641 -16.747 0.330 1.00 0.00 H new ATOM 541 N GLU W 35 2.504 -11.755 -2.699 1.00 0.00 N ATOM 542 CA GLU W 35 1.380 -12.028 -3.579 1.00 0.00 C ATOM 543 C GLU W 35 1.353 -11.055 -4.757 1.00 0.00 C ATOM 544 O GLU W 35 0.784 -11.348 -5.808 1.00 0.00 O ATOM 545 CB GLU W 35 0.074 -11.929 -2.794 1.00 0.00 C ATOM 546 CG GLU W 35 0.077 -12.733 -1.503 1.00 0.00 C ATOM 547 CD GLU W 35 0.527 -14.170 -1.699 1.00 0.00 C ATOM 548 OE1 GLU W 35 -0.091 -14.883 -2.518 1.00 0.00 O ATOM 549 OE2 GLU W 35 1.504 -14.587 -1.040 1.00 0.00 O ATOM 0 H GLU W 35 2.259 -11.246 -1.850 1.00 0.00 H new ATOM 0 HA GLU W 35 1.493 -13.037 -3.975 1.00 0.00 H new ATOM 0 HB2 GLU W 35 -0.121 -10.882 -2.560 1.00 0.00 H new ATOM 0 HB3 GLU W 35 -0.746 -12.273 -3.424 1.00 0.00 H new ATOM 0 HG2 GLU W 35 0.734 -12.248 -0.781 1.00 0.00 H new ATOM 0 HG3 GLU W 35 -0.926 -12.727 -1.076 1.00 0.00 H new ATOM 556 N LEU W 36 1.978 -9.904 -4.575 1.00 0.00 N ATOM 557 CA LEU W 36 1.990 -8.866 -5.584 1.00 0.00 C ATOM 558 C LEU W 36 3.052 -9.170 -6.638 1.00 0.00 C ATOM 559 O LEU W 36 4.250 -9.103 -6.366 1.00 0.00 O ATOM 560 CB LEU W 36 2.255 -7.529 -4.897 1.00 0.00 C ATOM 561 CG LEU W 36 1.773 -6.277 -5.620 1.00 0.00 C ATOM 562 CD1 LEU W 36 0.762 -6.615 -6.712 1.00 0.00 C ATOM 563 CD2 LEU W 36 1.155 -5.344 -4.593 1.00 0.00 C ATOM 0 H LEU W 36 2.489 -9.666 -3.725 1.00 0.00 H new ATOM 0 HA LEU W 36 1.028 -8.821 -6.094 1.00 0.00 H new ATOM 0 HB2 LEU W 36 1.787 -7.554 -3.913 1.00 0.00 H new ATOM 0 HB3 LEU W 36 3.329 -7.436 -4.737 1.00 0.00 H new ATOM 0 HG LEU W 36 2.620 -5.795 -6.109 1.00 0.00 H new ATOM 0 HD11 LEU W 36 0.440 -5.698 -7.206 1.00 0.00 H new ATOM 0 HD12 LEU W 36 1.224 -7.278 -7.443 1.00 0.00 H new ATOM 0 HD13 LEU W 36 -0.102 -7.110 -6.268 1.00 0.00 H new ATOM 0 HD21 LEU W 36 0.802 -4.440 -5.089 1.00 0.00 H new ATOM 0 HD22 LEU W 36 0.316 -5.842 -4.107 1.00 0.00 H new ATOM 0 HD23 LEU W 36 1.903 -5.080 -3.845 1.00 0.00 H new ATOM 575 N LYS W 37 2.605 -9.530 -7.832 1.00 0.00 N ATOM 576 CA LYS W 37 3.508 -9.959 -8.895 1.00 0.00 C ATOM 577 C LYS W 37 3.282 -9.137 -10.164 1.00 0.00 C ATOM 578 O LYS W 37 4.024 -8.157 -10.387 1.00 0.00 O ATOM 579 CB LYS W 37 3.286 -11.448 -9.181 1.00 0.00 C ATOM 580 CG LYS W 37 3.428 -12.338 -7.952 1.00 0.00 C ATOM 581 CD LYS W 37 3.006 -13.769 -8.240 1.00 0.00 C ATOM 582 CE LYS W 37 1.526 -13.850 -8.587 1.00 0.00 C ATOM 583 NZ LYS W 37 0.650 -13.433 -7.453 1.00 0.00 N ATOM 584 OXT LYS W 37 2.351 -9.467 -10.924 1.00 0.00 O ATOM 0 H LYS W 37 1.619 -9.534 -8.092 1.00 0.00 H new ATOM 0 HA LYS W 37 4.536 -9.801 -8.570 1.00 0.00 H new ATOM 0 HB2 LYS W 37 2.290 -11.583 -9.603 1.00 0.00 H new ATOM 0 HB3 LYS W 37 3.999 -11.773 -9.938 1.00 0.00 H new ATOM 0 HG2 LYS W 37 4.464 -12.326 -7.612 1.00 0.00 H new ATOM 0 HG3 LYS W 37 2.821 -11.936 -7.140 1.00 0.00 H new ATOM 0 HD2 LYS W 37 3.597 -14.166 -9.065 1.00 0.00 H new ATOM 0 HD3 LYS W 37 3.213 -14.393 -7.371 1.00 0.00 H new ATOM 0 HE2 LYS W 37 1.323 -13.217 -9.451 1.00 0.00 H new ATOM 0 HE3 LYS W 37 1.279 -14.872 -8.876 1.00 0.00 H new ATOM 0 HZ1 LYS W 37 -0.328 -13.326 -7.791 1.00 0.00 H new ATOM 0 HZ2 LYS W 37 0.681 -14.156 -6.706 1.00 0.00 H new ATOM 0 HZ3 LYS W 37 0.985 -12.526 -7.071 1.00 0.00 H new TER 598 LYS W 37 ATOM 599 N PRO P 103 -9.558 8.580 2.619 1.00 0.00 N ATOM 600 CA PRO P 103 -9.539 9.976 2.152 1.00 0.00 C ATOM 601 C PRO P 103 -8.236 10.677 2.517 1.00 0.00 C ATOM 602 O PRO P 103 -7.795 11.600 1.832 1.00 0.00 O ATOM 603 CB PRO P 103 -10.723 10.625 2.881 1.00 0.00 C ATOM 604 CG PRO P 103 -11.563 9.488 3.354 1.00 0.00 C ATOM 605 CD PRO P 103 -10.614 8.354 3.613 1.00 0.00 C ATOM 0 HA PRO P 103 -9.613 10.045 1.067 1.00 0.00 H new ATOM 0 HB2 PRO P 103 -10.383 11.237 3.716 1.00 0.00 H new ATOM 0 HB3 PRO P 103 -11.285 11.279 2.214 1.00 0.00 H new ATOM 0 HG2 PRO P 103 -12.108 9.755 4.259 1.00 0.00 H new ATOM 0 HG3 PRO P 103 -12.305 9.213 2.605 1.00 0.00 H new ATOM 0 HD2 PRO P 103 -10.224 8.378 4.630 1.00 0.00 H new ATOM 0 HD3 PRO P 103 -11.095 7.385 3.479 1.00 0.00 H new ATOM 613 N THR P 104 -7.632 10.231 3.610 1.00 0.00 N ATOM 614 CA THR P 104 -6.324 10.708 4.017 1.00 0.00 C ATOM 615 C THR P 104 -5.308 9.590 3.836 1.00 0.00 C ATOM 616 O THR P 104 -5.656 8.416 3.979 1.00 0.00 O ATOM 617 CB THR P 104 -6.336 11.156 5.496 1.00 0.00 C ATOM 618 OG1 THR P 104 -6.867 10.109 6.325 1.00 0.00 O ATOM 619 CG2 THR P 104 -7.174 12.413 5.675 1.00 0.00 C ATOM 0 H THR P 104 -8.035 9.532 4.234 1.00 0.00 H new ATOM 0 HA THR P 104 -6.056 11.565 3.399 1.00 0.00 H new ATOM 0 HB THR P 104 -5.309 11.372 5.791 1.00 0.00 H new ATOM 0 HG1 THR P 104 -6.869 10.402 7.260 1.00 0.00 H new ATOM 0 HG21 THR P 104 -7.167 12.709 6.724 1.00 0.00 H new ATOM 0 HG22 THR P 104 -6.758 13.217 5.069 1.00 0.00 H new ATOM 0 HG23 THR P 104 -8.199 12.215 5.361 1.00 0.00 H new ATOM 627 N PRO P 105 -4.046 9.917 3.530 1.00 0.00 N ATOM 628 CA PRO P 105 -3.018 8.897 3.351 1.00 0.00 C ATOM 629 C PRO P 105 -2.526 8.370 4.697 1.00 0.00 C ATOM 630 O PRO P 105 -2.519 9.100 5.692 1.00 0.00 O ATOM 631 CB PRO P 105 -1.918 9.674 2.619 1.00 0.00 C ATOM 632 CG PRO P 105 -2.039 11.062 3.142 1.00 0.00 C ATOM 633 CD PRO P 105 -3.513 11.285 3.358 1.00 0.00 C ATOM 0 HA PRO P 105 -3.362 8.015 2.811 1.00 0.00 H new ATOM 0 HB2 PRO P 105 -0.932 9.256 2.824 1.00 0.00 H new ATOM 0 HB3 PRO P 105 -2.060 9.642 1.539 1.00 0.00 H new ATOM 0 HG2 PRO P 105 -1.484 11.180 4.073 1.00 0.00 H new ATOM 0 HG3 PRO P 105 -1.633 11.785 2.434 1.00 0.00 H new ATOM 0 HD2 PRO P 105 -3.701 11.903 4.236 1.00 0.00 H new ATOM 0 HD3 PRO P 105 -3.971 11.791 2.508 1.00 0.00 H new ATOM 641 N PRO P 106 -2.121 7.096 4.759 1.00 0.00 N ATOM 642 CA PRO P 106 -1.498 6.526 5.934 1.00 0.00 C ATOM 643 C PRO P 106 -0.045 6.956 5.995 1.00 0.00 C ATOM 644 O PRO P 106 0.553 7.215 4.949 1.00 0.00 O ATOM 645 CB PRO P 106 -1.653 5.019 5.762 1.00 0.00 C ATOM 646 CG PRO P 106 -1.844 4.783 4.303 1.00 0.00 C ATOM 647 CD PRO P 106 -2.132 6.123 3.651 1.00 0.00 C ATOM 0 HA PRO P 106 -1.949 6.855 6.870 1.00 0.00 H new ATOM 0 HB2 PRO P 106 -0.772 4.493 6.129 1.00 0.00 H new ATOM 0 HB3 PRO P 106 -2.506 4.648 6.331 1.00 0.00 H new ATOM 0 HG2 PRO P 106 -0.952 4.331 3.869 1.00 0.00 H new ATOM 0 HG3 PRO P 106 -2.668 4.090 4.133 1.00 0.00 H new ATOM 0 HD2 PRO P 106 -1.378 6.368 2.903 1.00 0.00 H new ATOM 0 HD3 PRO P 106 -3.096 6.115 3.142 1.00 0.00 H new ATOM 655 N PRO P 107 0.560 7.101 7.170 1.00 0.00 N ATOM 656 CA PRO P 107 1.954 7.492 7.215 1.00 0.00 C ATOM 657 C PRO P 107 2.833 6.288 6.894 1.00 0.00 C ATOM 658 O PRO P 107 2.466 5.142 7.180 1.00 0.00 O ATOM 659 CB PRO P 107 2.160 7.948 8.672 1.00 0.00 C ATOM 660 CG PRO P 107 0.812 7.878 9.329 1.00 0.00 C ATOM 661 CD PRO P 107 -0.016 6.935 8.504 1.00 0.00 C ATOM 0 HA PRO P 107 2.211 8.271 6.497 1.00 0.00 H new ATOM 0 HB2 PRO P 107 2.876 7.305 9.183 1.00 0.00 H new ATOM 0 HB3 PRO P 107 2.559 8.962 8.710 1.00 0.00 H new ATOM 0 HG2 PRO P 107 0.899 7.522 10.355 1.00 0.00 H new ATOM 0 HG3 PRO P 107 0.350 8.864 9.372 1.00 0.00 H new ATOM 0 HD2 PRO P 107 0.065 5.907 8.857 1.00 0.00 H new ATOM 0 HD3 PRO P 107 -1.074 7.197 8.526 1.00 0.00 H new ATOM 669 N LEU P 108 3.974 6.548 6.279 1.00 0.00 N ATOM 670 CA LEU P 108 4.817 5.483 5.763 1.00 0.00 C ATOM 671 C LEU P 108 5.605 4.832 6.899 1.00 0.00 C ATOM 672 O LEU P 108 5.945 5.494 7.883 1.00 0.00 O ATOM 673 CB LEU P 108 5.712 6.083 4.645 1.00 0.00 C ATOM 674 CG LEU P 108 7.064 5.429 4.362 1.00 0.00 C ATOM 675 CD1 LEU P 108 6.888 4.198 3.500 1.00 0.00 C ATOM 676 CD2 LEU P 108 7.977 6.425 3.670 1.00 0.00 C ATOM 0 H LEU P 108 4.338 7.488 6.125 1.00 0.00 H new ATOM 0 HA LEU P 108 4.224 4.680 5.325 1.00 0.00 H new ATOM 0 HB2 LEU P 108 5.138 6.071 3.719 1.00 0.00 H new ATOM 0 HB3 LEU P 108 5.895 7.129 4.893 1.00 0.00 H new ATOM 0 HG LEU P 108 7.513 5.125 5.307 1.00 0.00 H new ATOM 0 HD11 LEU P 108 7.861 3.746 3.309 1.00 0.00 H new ATOM 0 HD12 LEU P 108 6.249 3.481 4.016 1.00 0.00 H new ATOM 0 HD13 LEU P 108 6.426 4.480 2.554 1.00 0.00 H new ATOM 0 HD21 LEU P 108 8.941 5.957 3.469 1.00 0.00 H new ATOM 0 HD22 LEU P 108 7.524 6.742 2.730 1.00 0.00 H new ATOM 0 HD23 LEU P 108 8.123 7.293 4.313 1.00 0.00 H new ATOM 688 N PRO P 109 5.900 3.528 6.779 1.00 0.00 N ATOM 689 CA PRO P 109 6.718 2.828 7.764 1.00 0.00 C ATOM 690 C PRO P 109 8.204 3.123 7.595 1.00 0.00 C ATOM 691 O PRO P 109 8.684 3.281 6.482 1.00 0.00 O ATOM 692 CB PRO P 109 6.469 1.338 7.487 1.00 0.00 C ATOM 693 CG PRO P 109 5.558 1.251 6.298 1.00 0.00 C ATOM 694 CD PRO P 109 5.357 2.626 5.752 1.00 0.00 C ATOM 0 HA PRO P 109 6.454 3.139 8.775 1.00 0.00 H new ATOM 0 HB2 PRO P 109 7.408 0.822 7.290 1.00 0.00 H new ATOM 0 HB3 PRO P 109 6.016 0.856 8.354 1.00 0.00 H new ATOM 0 HG2 PRO P 109 5.990 0.601 5.537 1.00 0.00 H new ATOM 0 HG3 PRO P 109 4.602 0.814 6.585 1.00 0.00 H new ATOM 0 HD2 PRO P 109 5.876 2.753 4.802 1.00 0.00 H new ATOM 0 HD3 PRO P 109 4.302 2.827 5.568 1.00 0.00 H new ATOM 702 N PRO P 110 8.941 3.256 8.706 1.00 0.00 N ATOM 703 CA PRO P 110 10.388 3.352 8.685 1.00 0.00 C ATOM 704 C PRO P 110 11.039 1.977 8.823 1.00 0.00 C ATOM 705 O PRO P 110 10.926 1.172 7.878 1.00 0.00 O ATOM 706 CB PRO P 110 10.700 4.237 9.902 1.00 0.00 C ATOM 707 CG PRO P 110 9.419 4.337 10.686 1.00 0.00 C ATOM 708 CD PRO P 110 8.439 3.374 10.070 1.00 0.00 C ATOM 709 OXT PRO P 110 11.656 1.701 9.874 1.00 0.00 O ATOM 0 HA PRO P 110 10.772 3.759 7.750 1.00 0.00 H new ATOM 0 HB2 PRO P 110 11.494 3.801 10.508 1.00 0.00 H new ATOM 0 HB3 PRO P 110 11.043 5.223 9.589 1.00 0.00 H new ATOM 0 HG2 PRO P 110 9.590 4.093 11.734 1.00 0.00 H new ATOM 0 HG3 PRO P 110 9.029 5.354 10.656 1.00 0.00 H new ATOM 0 HD2 PRO P 110 8.432 2.414 10.586 1.00 0.00 H new ATOM 0 HD3 PRO P 110 7.419 3.758 10.097 1.00 0.00 H new TER 717 PRO P 110