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 Single : P 104 THR OG1 : rot 1:sc= 1.08 USER MOD Single : W 1 GLY N :NH3+ -121:sc= 0.104 (180deg=0) USER MOD Single : W 3 THR OG1 : rot 180:sc= -0.203 USER MOD Single : W 6 SER OG : rot -110:sc= 0.987 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+ -168:sc= 0.193 (180deg=-0.00895) USER MOD Single : W 13 THR OG1 : rot 81:sc= 1.23 USER MOD Single : W 17 LYS NZ :NH3+ -162:sc= -0.0211 (180deg=-0.268) USER MOD Single : W 18 THR OG1 : rot 180:sc= 0 USER MOD Single : W 19 TYR OH : rot 148:sc= 0.17 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 :FLIP amide:sc= -6.51! C(o=-14!,f=-6.5!) USER MOD Single : W 23 ASN : amide:sc= -0.122 X(o=-0.12,f=-0.18) USER MOD Single : W 25 THR OG1 : rot 180:sc= 0.0411 USER MOD Single : W 28 SER OG : rot -140:sc= -0.0543 USER MOD Single : W 29 THR OG1 : rot -91:sc= 1.16 USER MOD Single : W 32 LYS NZ :NH3+ 165:sc= 1.22 (180deg=1.04) USER MOD Single : W 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : W 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY W 1 -2.004 -21.397 0.976 1.00 0.00 N ATOM 2 CA GLY W 1 -2.757 -20.408 0.169 1.00 0.00 C ATOM 3 C GLY W 1 -2.564 -20.625 -1.314 1.00 0.00 C ATOM 4 O GLY W 1 -1.832 -21.520 -1.724 1.00 0.00 O ATOM 0 H1 GLY W 1 -2.665 -21.930 1.577 1.00 0.00 H new ATOM 0 H2 GLY W 1 -1.505 -22.054 0.343 1.00 0.00 H new ATOM 0 H3 GLY W 1 -1.313 -20.902 1.575 1.00 0.00 H new ATOM 0 HA2 GLY W 1 -3.818 -20.475 0.410 1.00 0.00 H new ATOM 0 HA3 GLY W 1 -2.433 -19.402 0.434 1.00 0.00 H new ATOM 10 N ALA W 2 -3.225 -19.807 -2.118 1.00 0.00 N ATOM 11 CA ALA W 2 -3.079 -19.872 -3.566 1.00 0.00 C ATOM 12 C ALA W 2 -2.707 -18.501 -4.111 1.00 0.00 C ATOM 13 O ALA W 2 -1.802 -18.368 -4.937 1.00 0.00 O ATOM 14 CB ALA W 2 -4.365 -20.376 -4.211 1.00 0.00 C ATOM 0 H ALA W 2 -3.870 -19.087 -1.792 1.00 0.00 H new ATOM 0 HA ALA W 2 -2.281 -20.574 -3.809 1.00 0.00 H new ATOM 0 HB1 ALA W 2 -4.237 -20.418 -5.293 1.00 0.00 H new ATOM 0 HB2 ALA W 2 -4.595 -21.372 -3.834 1.00 0.00 H new ATOM 0 HB3 ALA W 2 -5.184 -19.698 -3.968 1.00 0.00 H new ATOM 20 N THR W 3 -3.418 -17.483 -3.643 1.00 0.00 N ATOM 21 CA THR W 3 -3.157 -16.102 -4.028 1.00 0.00 C ATOM 22 C THR W 3 -3.672 -15.158 -2.945 1.00 0.00 C ATOM 23 O THR W 3 -4.874 -14.892 -2.851 1.00 0.00 O ATOM 24 CB THR W 3 -3.825 -15.758 -5.381 1.00 0.00 C ATOM 25 OG1 THR W 3 -3.418 -16.708 -6.380 1.00 0.00 O ATOM 26 CG2 THR W 3 -3.449 -14.356 -5.844 1.00 0.00 C ATOM 0 H THR W 3 -4.191 -17.591 -2.986 1.00 0.00 H new ATOM 0 HA THR W 3 -2.080 -15.981 -4.141 1.00 0.00 H new ATOM 0 HB THR W 3 -4.905 -15.800 -5.241 1.00 0.00 H new ATOM 0 HG1 THR W 3 -3.844 -16.487 -7.234 1.00 0.00 H new ATOM 0 HG21 THR W 3 -3.934 -14.145 -6.797 1.00 0.00 H new ATOM 0 HG22 THR W 3 -3.776 -13.628 -5.102 1.00 0.00 H new ATOM 0 HG23 THR W 3 -2.368 -14.291 -5.965 1.00 0.00 H new ATOM 34 N ALA W 4 -2.762 -14.683 -2.110 1.00 0.00 N ATOM 35 CA ALA W 4 -3.119 -13.810 -1.001 1.00 0.00 C ATOM 36 C ALA W 4 -3.033 -12.345 -1.401 1.00 0.00 C ATOM 37 O ALA W 4 -2.199 -11.590 -0.894 1.00 0.00 O ATOM 38 CB ALA W 4 -2.235 -14.093 0.204 1.00 0.00 C ATOM 0 H ALA W 4 -1.765 -14.888 -2.179 1.00 0.00 H new ATOM 0 HA ALA W 4 -4.154 -14.018 -0.729 1.00 0.00 H new ATOM 0 HB1 ALA W 4 -2.515 -13.432 1.024 1.00 0.00 H new ATOM 0 HB2 ALA W 4 -2.363 -15.130 0.514 1.00 0.00 H new ATOM 0 HB3 ALA W 4 -1.192 -13.920 -0.061 1.00 0.00 H new ATOM 44 N VAL W 5 -3.892 -11.943 -2.320 1.00 0.00 N ATOM 45 CA VAL W 5 -3.928 -10.561 -2.753 1.00 0.00 C ATOM 46 C VAL W 5 -5.043 -9.804 -2.027 1.00 0.00 C ATOM 47 O VAL W 5 -6.223 -9.910 -2.359 1.00 0.00 O ATOM 48 CB VAL W 5 -4.060 -10.433 -4.295 1.00 0.00 C ATOM 49 CG1 VAL W 5 -5.276 -11.182 -4.829 1.00 0.00 C ATOM 50 CG2 VAL W 5 -4.095 -8.970 -4.716 1.00 0.00 C ATOM 0 H VAL W 5 -4.570 -12.552 -2.778 1.00 0.00 H new ATOM 0 HA VAL W 5 -2.974 -10.105 -2.487 1.00 0.00 H new ATOM 0 HB VAL W 5 -3.177 -10.898 -4.735 1.00 0.00 H new ATOM 0 HG11 VAL W 5 -5.329 -11.065 -5.911 1.00 0.00 H new ATOM 0 HG12 VAL W 5 -5.189 -12.240 -4.582 1.00 0.00 H new ATOM 0 HG13 VAL W 5 -6.181 -10.777 -4.376 1.00 0.00 H new ATOM 0 HG21 VAL W 5 -4.188 -8.905 -5.800 1.00 0.00 H new ATOM 0 HG22 VAL W 5 -4.948 -8.477 -4.249 1.00 0.00 H new ATOM 0 HG23 VAL W 5 -3.175 -8.479 -4.401 1.00 0.00 H new ATOM 60 N SER W 6 -4.647 -9.075 -0.997 1.00 0.00 N ATOM 61 CA SER W 6 -5.571 -8.281 -0.211 1.00 0.00 C ATOM 62 C SER W 6 -5.790 -6.930 -0.831 1.00 0.00 C ATOM 63 O SER W 6 -5.582 -6.731 -2.031 1.00 0.00 O ATOM 64 CB SER W 6 -5.042 -8.126 1.215 1.00 0.00 C ATOM 65 OG SER W 6 -4.812 -9.390 1.815 1.00 0.00 O ATOM 0 H SER W 6 -3.678 -9.018 -0.684 1.00 0.00 H new ATOM 0 HA SER W 6 -6.530 -8.799 -0.186 1.00 0.00 H new ATOM 0 HB2 SER W 6 -4.115 -7.552 1.202 1.00 0.00 H new ATOM 0 HB3 SER W 6 -5.758 -7.561 1.812 1.00 0.00 H new ATOM 0 HG SER W 6 -5.474 -9.542 2.521 1.00 0.00 H new ATOM 71 N GLU W 7 -6.221 -6.001 -0.013 1.00 0.00 N ATOM 72 CA GLU W 7 -6.354 -4.656 -0.454 1.00 0.00 C ATOM 73 C GLU W 7 -4.973 -4.048 -0.424 1.00 0.00 C ATOM 74 O GLU W 7 -4.393 -3.827 0.641 1.00 0.00 O ATOM 75 CB GLU W 7 -7.322 -3.875 0.437 1.00 0.00 C ATOM 76 CG GLU W 7 -8.732 -4.450 0.480 1.00 0.00 C ATOM 77 CD GLU W 7 -9.396 -4.469 -0.881 1.00 0.00 C ATOM 78 OE1 GLU W 7 -9.928 -3.421 -1.305 1.00 0.00 O ATOM 79 OE2 GLU W 7 -9.401 -5.536 -1.534 1.00 0.00 O ATOM 0 H GLU W 7 -6.483 -6.163 0.959 1.00 0.00 H new ATOM 0 HA GLU W 7 -6.769 -4.620 -1.461 1.00 0.00 H new ATOM 0 HB2 GLU W 7 -6.922 -3.846 1.451 1.00 0.00 H new ATOM 0 HB3 GLU W 7 -7.372 -2.845 0.084 1.00 0.00 H new ATOM 0 HG2 GLU W 7 -8.694 -5.465 0.876 1.00 0.00 H new ATOM 0 HG3 GLU W 7 -9.339 -3.862 1.168 1.00 0.00 H new ATOM 86 N TRP W 8 -4.480 -3.753 -1.602 1.00 0.00 N ATOM 87 CA TRP W 8 -3.108 -3.305 -1.774 1.00 0.00 C ATOM 88 C TRP W 8 -3.120 -1.963 -2.479 1.00 0.00 C ATOM 89 O TRP W 8 -3.334 -1.870 -3.688 1.00 0.00 O ATOM 90 CB TRP W 8 -2.291 -4.276 -2.665 1.00 0.00 C ATOM 91 CG TRP W 8 -2.140 -5.685 -2.158 1.00 0.00 C ATOM 92 CD1 TRP W 8 -2.117 -6.838 -2.896 1.00 0.00 C ATOM 93 CD2 TRP W 8 -1.977 -6.081 -0.812 1.00 0.00 C ATOM 94 NE1 TRP W 8 -1.950 -7.924 -2.070 1.00 0.00 N ATOM 95 CE2 TRP W 8 -1.868 -7.484 -0.782 1.00 0.00 C ATOM 96 CE3 TRP W 8 -1.914 -5.387 0.370 1.00 0.00 C ATOM 97 CZ2 TRP W 8 -1.700 -8.187 0.407 1.00 0.00 C ATOM 98 CZ3 TRP W 8 -1.761 -6.083 1.536 1.00 0.00 C ATOM 99 CH2 TRP W 8 -1.654 -7.466 1.554 1.00 0.00 C ATOM 0 H TRP W 8 -5.012 -3.814 -2.470 1.00 0.00 H new ATOM 0 HA TRP W 8 -2.652 -3.252 -0.785 1.00 0.00 H new ATOM 0 HB2 TRP W 8 -2.761 -4.315 -3.647 1.00 0.00 H new ATOM 0 HB3 TRP W 8 -1.295 -3.855 -2.805 1.00 0.00 H new ATOM 0 HD1 TRP W 8 -2.216 -6.887 -3.970 1.00 0.00 H new ATOM 0 HE1 TRP W 8 -1.896 -8.897 -2.371 1.00 0.00 H new ATOM 0 HE3 TRP W 8 -1.984 -4.309 0.379 1.00 0.00 H new ATOM 0 HZ2 TRP W 8 -1.610 -9.263 0.416 1.00 0.00 H new ATOM 0 HZ3 TRP W 8 -1.722 -5.541 2.470 1.00 0.00 H new ATOM 0 HH2 TRP W 8 -1.532 -7.977 2.498 1.00 0.00 H new ATOM 110 N THR W 9 -2.894 -0.927 -1.694 1.00 0.00 N ATOM 111 CA THR W 9 -2.904 0.428 -2.195 1.00 0.00 C ATOM 112 C THR W 9 -1.487 0.887 -2.476 1.00 0.00 C ATOM 113 O THR W 9 -0.516 0.318 -1.971 1.00 0.00 O ATOM 114 CB THR W 9 -3.544 1.387 -1.177 1.00 0.00 C ATOM 115 OG1 THR W 9 -4.803 0.865 -0.725 1.00 0.00 O ATOM 116 CG2 THR W 9 -3.749 2.778 -1.756 1.00 0.00 C ATOM 0 H THR W 9 -2.699 -1.003 -0.696 1.00 0.00 H new ATOM 0 HA THR W 9 -3.491 0.441 -3.114 1.00 0.00 H new ATOM 0 HB THR W 9 -2.856 1.471 -0.336 1.00 0.00 H new ATOM 0 HG1 THR W 9 -5.200 1.483 -0.076 1.00 0.00 H new ATOM 0 HG21 THR W 9 -4.203 3.422 -1.003 1.00 0.00 H new ATOM 0 HG22 THR W 9 -2.787 3.193 -2.056 1.00 0.00 H new ATOM 0 HG23 THR W 9 -4.404 2.717 -2.625 1.00 0.00 H new ATOM 124 N GLU W 10 -1.394 1.919 -3.273 1.00 0.00 N ATOM 125 CA GLU W 10 -0.134 2.487 -3.674 1.00 0.00 C ATOM 126 C GLU W 10 0.016 3.865 -3.044 1.00 0.00 C ATOM 127 O GLU W 10 -0.889 4.699 -3.131 1.00 0.00 O ATOM 128 CB GLU W 10 -0.081 2.577 -5.204 1.00 0.00 C ATOM 129 CG GLU W 10 -1.051 3.596 -5.791 1.00 0.00 C ATOM 130 CD GLU W 10 -1.323 3.375 -7.256 1.00 0.00 C ATOM 131 OE1 GLU W 10 -0.474 3.746 -8.093 1.00 0.00 O ATOM 132 OE2 GLU W 10 -2.406 2.846 -7.579 1.00 0.00 O ATOM 0 H GLU W 10 -2.205 2.396 -3.668 1.00 0.00 H new ATOM 0 HA GLU W 10 0.688 1.857 -3.336 1.00 0.00 H new ATOM 0 HB2 GLU W 10 0.933 2.836 -5.509 1.00 0.00 H new ATOM 0 HB3 GLU W 10 -0.300 1.596 -5.625 1.00 0.00 H new ATOM 0 HG2 GLU W 10 -1.992 3.552 -5.242 1.00 0.00 H new ATOM 0 HG3 GLU W 10 -0.646 4.598 -5.650 1.00 0.00 H new ATOM 139 N TYR W 11 1.115 4.097 -2.367 1.00 0.00 N ATOM 140 CA TYR W 11 1.381 5.410 -1.826 1.00 0.00 C ATOM 141 C TYR W 11 2.788 5.849 -2.164 1.00 0.00 C ATOM 142 O TYR W 11 3.771 5.259 -1.716 1.00 0.00 O ATOM 143 CB TYR W 11 1.110 5.462 -0.317 1.00 0.00 C ATOM 144 CG TYR W 11 -0.327 5.817 -0.008 1.00 0.00 C ATOM 145 CD1 TYR W 11 -0.756 7.127 -0.116 1.00 0.00 C ATOM 146 CD2 TYR W 11 -1.267 4.851 0.331 1.00 0.00 C ATOM 147 CE1 TYR W 11 -2.062 7.469 0.107 1.00 0.00 C ATOM 148 CE2 TYR W 11 -2.587 5.187 0.542 1.00 0.00 C ATOM 149 CZ TYR W 11 -2.981 6.499 0.430 1.00 0.00 C ATOM 150 OH TYR W 11 -4.297 6.842 0.636 1.00 0.00 O ATOM 0 H TYR W 11 1.835 3.400 -2.178 1.00 0.00 H new ATOM 0 HA TYR W 11 0.693 6.116 -2.292 1.00 0.00 H new ATOM 0 HB2 TYR W 11 1.347 4.495 0.127 1.00 0.00 H new ATOM 0 HB3 TYR W 11 1.771 6.195 0.144 1.00 0.00 H new ATOM 0 HD1 TYR W 11 -0.046 7.896 -0.382 1.00 0.00 H new ATOM 0 HD2 TYR W 11 -0.958 3.821 0.431 1.00 0.00 H new ATOM 0 HE1 TYR W 11 -2.371 8.501 0.029 1.00 0.00 H new ATOM 0 HE2 TYR W 11 -3.308 4.423 0.794 1.00 0.00 H new ATOM 0 HH TYR W 11 -4.814 6.039 0.855 1.00 0.00 H new ATOM 160 N LYS W 12 2.862 6.879 -2.989 1.00 0.00 N ATOM 161 CA LYS W 12 4.130 7.436 -3.406 1.00 0.00 C ATOM 162 C LYS W 12 4.579 8.466 -2.395 1.00 0.00 C ATOM 163 O LYS W 12 3.903 9.471 -2.173 1.00 0.00 O ATOM 164 CB LYS W 12 4.020 8.099 -4.779 1.00 0.00 C ATOM 165 CG LYS W 12 5.286 8.839 -5.175 1.00 0.00 C ATOM 166 CD LYS W 12 5.018 9.885 -6.241 1.00 0.00 C ATOM 167 CE LYS W 12 6.255 10.723 -6.515 1.00 0.00 C ATOM 168 NZ LYS W 12 6.714 11.469 -5.307 1.00 0.00 N ATOM 0 H LYS W 12 2.048 7.348 -3.385 1.00 0.00 H new ATOM 0 HA LYS W 12 4.854 6.624 -3.472 1.00 0.00 H new ATOM 0 HB2 LYS W 12 3.799 7.339 -5.528 1.00 0.00 H new ATOM 0 HB3 LYS W 12 3.182 8.796 -4.775 1.00 0.00 H new ATOM 0 HG2 LYS W 12 5.717 9.318 -4.296 1.00 0.00 H new ATOM 0 HG3 LYS W 12 6.024 8.126 -5.543 1.00 0.00 H new ATOM 0 HD2 LYS W 12 4.696 9.396 -7.161 1.00 0.00 H new ATOM 0 HD3 LYS W 12 4.201 10.532 -5.921 1.00 0.00 H new ATOM 0 HE2 LYS W 12 7.059 10.076 -6.867 1.00 0.00 H new ATOM 0 HE3 LYS W 12 6.042 11.430 -7.316 1.00 0.00 H new ATOM 0 HZ1 LYS W 12 7.425 12.175 -5.585 1.00 0.00 H new ATOM 0 HZ2 LYS W 12 5.903 11.949 -4.867 1.00 0.00 H new ATOM 0 HZ3 LYS W 12 7.134 10.804 -4.627 1.00 0.00 H new ATOM 182 N THR W 13 5.708 8.208 -1.787 1.00 0.00 N ATOM 183 CA THR W 13 6.231 9.078 -0.768 1.00 0.00 C ATOM 184 C THR W 13 7.116 10.165 -1.384 1.00 0.00 C ATOM 185 O THR W 13 7.283 10.220 -2.609 1.00 0.00 O ATOM 186 CB THR W 13 6.983 8.227 0.262 1.00 0.00 C ATOM 187 OG1 THR W 13 7.975 7.429 -0.401 1.00 0.00 O ATOM 188 CG2 THR W 13 5.990 7.320 0.987 1.00 0.00 C ATOM 0 H THR W 13 6.288 7.392 -1.984 1.00 0.00 H new ATOM 0 HA THR W 13 5.418 9.597 -0.261 1.00 0.00 H new ATOM 0 HB THR W 13 7.475 8.878 0.984 1.00 0.00 H new ATOM 0 HG1 THR W 13 8.773 7.973 -0.570 1.00 0.00 H new ATOM 0 HG21 THR W 13 6.520 6.713 1.721 1.00 0.00 H new ATOM 0 HG22 THR W 13 5.242 7.930 1.494 1.00 0.00 H new ATOM 0 HG23 THR W 13 5.498 6.669 0.265 1.00 0.00 H new ATOM 196 N ALA W 14 7.670 11.031 -0.541 1.00 0.00 N ATOM 197 CA ALA W 14 8.423 12.195 -1.007 1.00 0.00 C ATOM 198 C ALA W 14 9.658 11.803 -1.809 1.00 0.00 C ATOM 199 O ALA W 14 10.065 12.508 -2.730 1.00 0.00 O ATOM 200 CB ALA W 14 8.817 13.064 0.175 1.00 0.00 C ATOM 0 H ALA W 14 7.612 10.949 0.474 1.00 0.00 H new ATOM 0 HA ALA W 14 7.773 12.759 -1.676 1.00 0.00 H new ATOM 0 HB1 ALA W 14 9.377 13.929 -0.180 1.00 0.00 H new ATOM 0 HB2 ALA W 14 7.920 13.401 0.694 1.00 0.00 H new ATOM 0 HB3 ALA W 14 9.437 12.486 0.861 1.00 0.00 H new ATOM 206 N ASP W 15 10.233 10.662 -1.472 1.00 0.00 N ATOM 207 CA ASP W 15 11.440 10.180 -2.128 1.00 0.00 C ATOM 208 C ASP W 15 11.103 9.437 -3.417 1.00 0.00 C ATOM 209 O ASP W 15 11.992 8.944 -4.111 1.00 0.00 O ATOM 210 CB ASP W 15 12.217 9.269 -1.184 1.00 0.00 C ATOM 211 CG ASP W 15 11.381 8.107 -0.689 1.00 0.00 C ATOM 212 OD1 ASP W 15 10.357 8.358 -0.013 1.00 0.00 O ATOM 213 OD2 ASP W 15 11.738 6.953 -0.977 1.00 0.00 O ATOM 0 H ASP W 15 9.880 10.045 -0.740 1.00 0.00 H new ATOM 0 HA ASP W 15 12.057 11.041 -2.385 1.00 0.00 H new ATOM 0 HB2 ASP W 15 13.100 8.886 -1.696 1.00 0.00 H new ATOM 0 HB3 ASP W 15 12.570 9.849 -0.331 1.00 0.00 H new ATOM 218 N GLY W 16 9.817 9.377 -3.739 1.00 0.00 N ATOM 219 CA GLY W 16 9.387 8.750 -4.975 1.00 0.00 C ATOM 220 C GLY W 16 9.334 7.240 -4.878 1.00 0.00 C ATOM 221 O GLY W 16 9.358 6.542 -5.894 1.00 0.00 O ATOM 0 H GLY W 16 9.062 9.752 -3.165 1.00 0.00 H new ATOM 0 HA2 GLY W 16 8.401 9.127 -5.245 1.00 0.00 H new ATOM 0 HA3 GLY W 16 10.067 9.035 -5.778 1.00 0.00 H new ATOM 225 N LYS W 17 9.243 6.732 -3.665 1.00 0.00 N ATOM 226 CA LYS W 17 9.126 5.305 -3.453 1.00 0.00 C ATOM 227 C LYS W 17 7.662 4.940 -3.278 1.00 0.00 C ATOM 228 O LYS W 17 6.952 5.547 -2.478 1.00 0.00 O ATOM 229 CB LYS W 17 9.940 4.873 -2.230 1.00 0.00 C ATOM 230 CG LYS W 17 10.077 3.364 -2.050 1.00 0.00 C ATOM 231 CD LYS W 17 10.723 2.712 -3.263 1.00 0.00 C ATOM 232 CE LYS W 17 11.216 1.308 -2.954 1.00 0.00 C ATOM 233 NZ LYS W 17 12.375 1.316 -2.021 1.00 0.00 N ATOM 0 H LYS W 17 9.248 7.288 -2.810 1.00 0.00 H new ATOM 0 HA LYS W 17 9.524 4.780 -4.322 1.00 0.00 H new ATOM 0 HB2 LYS W 17 10.937 5.308 -2.303 1.00 0.00 H new ATOM 0 HB3 LYS W 17 9.475 5.290 -1.337 1.00 0.00 H new ATOM 0 HG2 LYS W 17 10.675 3.156 -1.163 1.00 0.00 H new ATOM 0 HG3 LYS W 17 9.093 2.926 -1.882 1.00 0.00 H new ATOM 0 HD2 LYS W 17 10.003 2.673 -4.081 1.00 0.00 H new ATOM 0 HD3 LYS W 17 11.559 3.324 -3.603 1.00 0.00 H new ATOM 0 HE2 LYS W 17 10.404 0.727 -2.518 1.00 0.00 H new ATOM 0 HE3 LYS W 17 11.501 0.812 -3.882 1.00 0.00 H new ATOM 0 HZ1 LYS W 17 12.867 0.401 -2.071 1.00 0.00 H new ATOM 0 HZ2 LYS W 17 13.031 2.078 -2.289 1.00 0.00 H new ATOM 0 HZ3 LYS W 17 12.038 1.475 -1.050 1.00 0.00 H new ATOM 247 N THR W 18 7.205 3.987 -4.063 1.00 0.00 N ATOM 248 CA THR W 18 5.836 3.523 -3.971 1.00 0.00 C ATOM 249 C THR W 18 5.736 2.385 -2.964 1.00 0.00 C ATOM 250 O THR W 18 6.107 1.247 -3.262 1.00 0.00 O ATOM 251 CB THR W 18 5.314 3.052 -5.345 1.00 0.00 C ATOM 252 OG1 THR W 18 5.438 4.119 -6.297 1.00 0.00 O ATOM 253 CG2 THR W 18 3.861 2.608 -5.254 1.00 0.00 C ATOM 0 H THR W 18 7.764 3.517 -4.775 1.00 0.00 H new ATOM 0 HA THR W 18 5.219 4.357 -3.638 1.00 0.00 H new ATOM 0 HB THR W 18 5.911 2.199 -5.668 1.00 0.00 H new ATOM 0 HG1 THR W 18 5.108 3.819 -7.170 1.00 0.00 H new ATOM 0 HG21 THR W 18 3.518 2.281 -6.236 1.00 0.00 H new ATOM 0 HG22 THR W 18 3.776 1.783 -4.547 1.00 0.00 H new ATOM 0 HG23 THR W 18 3.246 3.442 -4.914 1.00 0.00 H new ATOM 261 N TYR W 19 5.275 2.695 -1.761 1.00 0.00 N ATOM 262 CA TYR W 19 5.091 1.666 -0.758 1.00 0.00 C ATOM 263 C TYR W 19 3.675 1.124 -0.854 1.00 0.00 C ATOM 264 O TYR W 19 2.776 1.787 -1.381 1.00 0.00 O ATOM 265 CB TYR W 19 5.399 2.186 0.668 1.00 0.00 C ATOM 266 CG TYR W 19 4.281 2.970 1.349 1.00 0.00 C ATOM 267 CD1 TYR W 19 3.148 2.331 1.860 1.00 0.00 C ATOM 268 CD2 TYR W 19 4.365 4.352 1.497 1.00 0.00 C ATOM 269 CE1 TYR W 19 2.149 3.044 2.478 1.00 0.00 C ATOM 270 CE2 TYR W 19 3.369 5.067 2.120 1.00 0.00 C ATOM 271 CZ TYR W 19 2.260 4.409 2.606 1.00 0.00 C ATOM 272 OH TYR W 19 1.258 5.116 3.215 1.00 0.00 O ATOM 0 H TYR W 19 5.026 3.638 -1.462 1.00 0.00 H new ATOM 0 HA TYR W 19 5.799 0.860 -0.951 1.00 0.00 H new ATOM 0 HB2 TYR W 19 5.653 1.333 1.297 1.00 0.00 H new ATOM 0 HB3 TYR W 19 6.284 2.821 0.619 1.00 0.00 H new ATOM 0 HD1 TYR W 19 3.056 1.259 1.768 1.00 0.00 H new ATOM 0 HD2 TYR W 19 5.230 4.873 1.115 1.00 0.00 H new ATOM 0 HE1 TYR W 19 1.278 2.534 2.862 1.00 0.00 H new ATOM 0 HE2 TYR W 19 3.455 6.138 2.228 1.00 0.00 H new ATOM 0 HH TYR W 19 1.639 5.893 3.675 1.00 0.00 H new ATOM 282 N TYR W 20 3.478 -0.079 -0.349 1.00 0.00 N ATOM 283 CA TYR W 20 2.179 -0.685 -0.331 1.00 0.00 C ATOM 284 C TYR W 20 1.667 -0.717 1.091 1.00 0.00 C ATOM 285 O TYR W 20 2.374 -1.101 2.022 1.00 0.00 O ATOM 286 CB TYR W 20 2.256 -2.096 -0.890 1.00 0.00 C ATOM 287 CG TYR W 20 2.813 -2.165 -2.290 1.00 0.00 C ATOM 288 CD1 TYR W 20 1.988 -1.998 -3.393 1.00 0.00 C ATOM 289 CD2 TYR W 20 4.164 -2.397 -2.508 1.00 0.00 C ATOM 290 CE1 TYR W 20 2.495 -2.063 -4.675 1.00 0.00 C ATOM 291 CE2 TYR W 20 4.679 -2.462 -3.784 1.00 0.00 C ATOM 292 CZ TYR W 20 3.840 -2.295 -4.867 1.00 0.00 C ATOM 293 OH TYR W 20 4.347 -2.363 -6.142 1.00 0.00 O ATOM 0 H TYR W 20 4.217 -0.654 0.056 1.00 0.00 H new ATOM 0 HA TYR W 20 1.496 -0.103 -0.950 1.00 0.00 H new ATOM 0 HB2 TYR W 20 2.876 -2.705 -0.232 1.00 0.00 H new ATOM 0 HB3 TYR W 20 1.258 -2.535 -0.884 1.00 0.00 H new ATOM 0 HD1 TYR W 20 0.934 -1.814 -3.246 1.00 0.00 H new ATOM 0 HD2 TYR W 20 4.823 -2.529 -1.663 1.00 0.00 H new ATOM 0 HE1 TYR W 20 1.841 -1.933 -5.524 1.00 0.00 H new ATOM 0 HE2 TYR W 20 5.733 -2.643 -3.936 1.00 0.00 H new ATOM 0 HH TYR W 20 5.312 -2.531 -6.102 1.00 0.00 H new ATOM 303 N TYR W 21 0.449 -0.311 1.279 1.00 0.00 N ATOM 304 CA TYR W 21 -0.088 -0.280 2.609 1.00 0.00 C ATOM 305 C TYR W 21 -1.261 -1.223 2.678 1.00 0.00 C ATOM 306 O TYR W 21 -2.263 -1.062 1.981 1.00 0.00 O ATOM 307 CB TYR W 21 -0.466 1.142 2.998 1.00 0.00 C ATOM 308 CG TYR W 21 -0.254 1.466 4.461 1.00 0.00 C ATOM 309 CD1 TYR W 21 1.037 1.601 5.002 1.00 0.00 C ATOM 310 CD2 TYR W 21 -1.342 1.686 5.297 1.00 0.00 C ATOM 311 CE1 TYR W 21 1.219 1.951 6.323 1.00 0.00 C ATOM 312 CE2 TYR W 21 -1.156 2.031 6.623 1.00 0.00 C ATOM 313 CZ TYR W 21 0.124 2.169 7.130 1.00 0.00 C ATOM 314 OH TYR W 21 0.309 2.529 8.448 1.00 0.00 O ATOM 0 H TYR W 21 -0.185 -0.001 0.543 1.00 0.00 H new ATOM 0 HA TYR W 21 0.662 -0.610 3.328 1.00 0.00 H new ATOM 0 HB2 TYR W 21 0.118 1.838 2.396 1.00 0.00 H new ATOM 0 HB3 TYR W 21 -1.514 1.307 2.750 1.00 0.00 H new ATOM 0 HD1 TYR W 21 1.898 1.428 4.374 1.00 0.00 H new ATOM 0 HD2 TYR W 21 -2.344 1.586 4.907 1.00 0.00 H new ATOM 0 HE1 TYR W 21 2.217 2.054 6.724 1.00 0.00 H new ATOM 0 HE2 TYR W 21 -2.010 2.193 7.263 1.00 0.00 H new ATOM 0 HH TYR W 21 -0.563 2.646 8.880 1.00 0.00 H new ATOM 324 N ASN W 22 -1.089 -2.234 3.499 1.00 0.00 N ATOM 325 CA ASN W 22 -1.987 -3.360 3.552 1.00 0.00 C ATOM 326 C ASN W 22 -3.247 -2.958 4.272 1.00 0.00 C ATOM 327 O ASN W 22 -3.269 -2.895 5.500 1.00 0.00 O ATOM 328 CB ASN W 22 -1.353 -4.523 4.324 1.00 0.00 C ATOM 329 CG ASN W 22 -0.033 -5.029 3.768 1.00 0.00 C ATOM 330 OD1 ASN W 22 0.700 -4.182 3.076 1.00 0.00 O flip ATOM 331 ND2 ASN W 22 0.316 -6.191 3.955 1.00 0.00 N flip ATOM 0 H ASN W 22 -0.311 -2.296 4.156 1.00 0.00 H new ATOM 0 HA ASN W 22 -2.203 -3.673 2.531 1.00 0.00 H new ATOM 0 HB2 ASN W 22 -1.197 -4.210 5.356 1.00 0.00 H new ATOM 0 HB3 ASN W 22 -2.061 -5.352 4.346 1.00 0.00 H new ATOM 0 HD21 ASN W 22 -0.276 -6.821 4.496 1.00 0.00 H new ATOM 0 HD22 ASN W 22 1.198 -6.527 3.569 1.00 0.00 H new ATOM 338 N ASN W 23 -4.293 -2.692 3.526 1.00 0.00 N ATOM 339 CA ASN W 23 -5.552 -2.308 4.135 1.00 0.00 C ATOM 340 C ASN W 23 -6.140 -3.490 4.931 1.00 0.00 C ATOM 341 O ASN W 23 -7.040 -3.305 5.743 1.00 0.00 O ATOM 342 CB ASN W 23 -6.539 -1.828 3.060 1.00 0.00 C ATOM 343 CG ASN W 23 -7.915 -1.497 3.613 1.00 0.00 C ATOM 344 OD1 ASN W 23 -8.803 -2.351 3.660 1.00 0.00 O ATOM 345 ND2 ASN W 23 -8.102 -0.255 4.035 1.00 0.00 N ATOM 0 H ASN W 23 -4.302 -2.733 2.507 1.00 0.00 H new ATOM 0 HA ASN W 23 -5.374 -1.484 4.826 1.00 0.00 H new ATOM 0 HB2 ASN W 23 -6.130 -0.945 2.569 1.00 0.00 H new ATOM 0 HB3 ASN W 23 -6.638 -2.600 2.297 1.00 0.00 H new ATOM 0 HD21 ASN W 23 -9.006 0.024 4.416 1.00 0.00 H new ATOM 0 HD22 ASN W 23 -7.342 0.423 3.979 1.00 0.00 H new ATOM 352 N ARG W 24 -5.584 -4.697 4.707 1.00 0.00 N ATOM 353 CA ARG W 24 -6.080 -5.926 5.317 1.00 0.00 C ATOM 354 C ARG W 24 -6.276 -5.795 6.834 1.00 0.00 C ATOM 355 O ARG W 24 -7.380 -5.542 7.308 1.00 0.00 O ATOM 356 CB ARG W 24 -5.160 -7.111 4.982 1.00 0.00 C ATOM 357 CG ARG W 24 -3.674 -6.789 4.882 1.00 0.00 C ATOM 358 CD ARG W 24 -2.819 -8.038 5.074 1.00 0.00 C ATOM 359 NE ARG W 24 -3.075 -9.055 4.051 1.00 0.00 N ATOM 360 CZ ARG W 24 -2.271 -10.094 3.807 1.00 0.00 C ATOM 361 NH1 ARG W 24 -1.160 -10.261 4.517 1.00 0.00 N ATOM 362 NH2 ARG W 24 -2.580 -10.959 2.850 1.00 0.00 N ATOM 0 H ARG W 24 -4.779 -4.837 4.097 1.00 0.00 H new ATOM 0 HA ARG W 24 -7.064 -6.116 4.890 1.00 0.00 H new ATOM 0 HB2 ARG W 24 -5.296 -7.879 5.744 1.00 0.00 H new ATOM 0 HB3 ARG W 24 -5.484 -7.542 4.034 1.00 0.00 H new ATOM 0 HG2 ARG W 24 -3.461 -6.347 3.909 1.00 0.00 H new ATOM 0 HG3 ARG W 24 -3.410 -6.046 5.635 1.00 0.00 H new ATOM 0 HD2 ARG W 24 -1.765 -7.760 5.050 1.00 0.00 H new ATOM 0 HD3 ARG W 24 -3.015 -8.461 6.059 1.00 0.00 H new ATOM 0 HE ARG W 24 -3.921 -8.964 3.489 1.00 0.00 H new ATOM 0 HH11 ARG W 24 -0.919 -9.595 5.251 1.00 0.00 H new ATOM 0 HH12 ARG W 24 -0.549 -11.055 4.328 1.00 0.00 H new ATOM 0 HH21 ARG W 24 -3.430 -10.831 2.302 1.00 0.00 H new ATOM 0 HH22 ARG W 24 -1.967 -11.753 2.663 1.00 0.00 H new ATOM 376 N THR W 25 -5.213 -6.005 7.597 1.00 0.00 N ATOM 377 CA THR W 25 -5.242 -5.806 9.039 1.00 0.00 C ATOM 378 C THR W 25 -4.626 -4.462 9.419 1.00 0.00 C ATOM 379 O THR W 25 -4.234 -4.249 10.569 1.00 0.00 O ATOM 380 CB THR W 25 -4.479 -6.938 9.741 1.00 0.00 C ATOM 381 OG1 THR W 25 -3.286 -7.244 9.002 1.00 0.00 O ATOM 382 CG2 THR W 25 -5.343 -8.184 9.861 1.00 0.00 C ATOM 0 H THR W 25 -4.311 -6.316 7.237 1.00 0.00 H new ATOM 0 HA THR W 25 -6.283 -5.813 9.361 1.00 0.00 H new ATOM 0 HB THR W 25 -4.215 -6.606 10.745 1.00 0.00 H new ATOM 0 HG1 THR W 25 -2.799 -7.966 9.452 1.00 0.00 H new ATOM 0 HG21 THR W 25 -4.779 -8.971 10.362 1.00 0.00 H new ATOM 0 HG22 THR W 25 -6.237 -7.953 10.441 1.00 0.00 H new ATOM 0 HG23 THR W 25 -5.633 -8.523 8.866 1.00 0.00 H new ATOM 390 N LEU W 26 -4.582 -3.551 8.447 1.00 0.00 N ATOM 391 CA LEU W 26 -3.839 -2.298 8.578 1.00 0.00 C ATOM 392 C LEU W 26 -2.365 -2.597 8.807 1.00 0.00 C ATOM 393 O LEU W 26 -1.749 -2.171 9.785 1.00 0.00 O ATOM 394 CB LEU W 26 -4.409 -1.386 9.673 1.00 0.00 C ATOM 395 CG LEU W 26 -5.723 -0.679 9.318 1.00 0.00 C ATOM 396 CD1 LEU W 26 -5.613 -0.032 7.945 1.00 0.00 C ATOM 397 CD2 LEU W 26 -6.902 -1.646 9.374 1.00 0.00 C ATOM 0 H LEU W 26 -5.058 -3.660 7.551 1.00 0.00 H new ATOM 0 HA LEU W 26 -3.947 -1.745 7.645 1.00 0.00 H new ATOM 0 HB2 LEU W 26 -4.567 -1.981 10.573 1.00 0.00 H new ATOM 0 HB3 LEU W 26 -3.663 -0.630 9.918 1.00 0.00 H new ATOM 0 HG LEU W 26 -5.905 0.101 10.057 1.00 0.00 H new ATOM 0 HD11 LEU W 26 -6.551 0.467 7.702 1.00 0.00 H new ATOM 0 HD12 LEU W 26 -4.804 0.698 7.951 1.00 0.00 H new ATOM 0 HD13 LEU W 26 -5.405 -0.798 7.198 1.00 0.00 H new ATOM 0 HD21 LEU W 26 -7.820 -1.116 9.118 1.00 0.00 H new ATOM 0 HD22 LEU W 26 -6.741 -2.457 8.664 1.00 0.00 H new ATOM 0 HD23 LEU W 26 -6.989 -2.056 10.380 1.00 0.00 H new ATOM 409 N GLU W 27 -1.833 -3.361 7.873 1.00 0.00 N ATOM 410 CA GLU W 27 -0.439 -3.758 7.859 1.00 0.00 C ATOM 411 C GLU W 27 0.297 -2.891 6.845 1.00 0.00 C ATOM 412 O GLU W 27 -0.330 -2.262 5.998 1.00 0.00 O ATOM 413 CB GLU W 27 -0.345 -5.245 7.463 1.00 0.00 C ATOM 414 CG GLU W 27 1.074 -5.767 7.308 1.00 0.00 C ATOM 415 CD GLU W 27 1.862 -5.790 8.601 1.00 0.00 C ATOM 416 OE1 GLU W 27 2.413 -4.737 8.981 1.00 0.00 O ATOM 417 OE2 GLU W 27 1.962 -6.867 9.220 1.00 0.00 O ATOM 0 H GLU W 27 -2.368 -3.730 7.087 1.00 0.00 H new ATOM 0 HA GLU W 27 0.011 -3.627 8.843 1.00 0.00 H new ATOM 0 HB2 GLU W 27 -0.858 -5.842 8.217 1.00 0.00 H new ATOM 0 HB3 GLU W 27 -0.878 -5.392 6.523 1.00 0.00 H new ATOM 0 HG2 GLU W 27 1.037 -6.776 6.898 1.00 0.00 H new ATOM 0 HG3 GLU W 27 1.602 -5.148 6.583 1.00 0.00 H new ATOM 424 N SER W 28 1.600 -2.785 6.947 1.00 0.00 N ATOM 425 CA SER W 28 2.356 -2.132 5.896 1.00 0.00 C ATOM 426 C SER W 28 3.277 -3.114 5.186 1.00 0.00 C ATOM 427 O SER W 28 3.699 -4.113 5.770 1.00 0.00 O ATOM 428 CB SER W 28 3.149 -0.961 6.452 1.00 0.00 C ATOM 429 OG SER W 28 4.145 -1.404 7.360 1.00 0.00 O ATOM 0 H SER W 28 2.154 -3.134 7.729 1.00 0.00 H new ATOM 0 HA SER W 28 1.645 -1.751 5.163 1.00 0.00 H new ATOM 0 HB2 SER W 28 3.616 -0.413 5.634 1.00 0.00 H new ATOM 0 HB3 SER W 28 2.475 -0.268 6.956 1.00 0.00 H new ATOM 0 HG SER W 28 4.193 -0.786 8.119 1.00 0.00 H new ATOM 435 N THR W 29 3.566 -2.841 3.925 1.00 0.00 N ATOM 436 CA THR W 29 4.631 -3.532 3.235 1.00 0.00 C ATOM 437 C THR W 29 5.257 -2.593 2.210 1.00 0.00 C ATOM 438 O THR W 29 4.603 -2.054 1.330 1.00 0.00 O ATOM 439 CB THR W 29 4.183 -4.861 2.577 1.00 0.00 C ATOM 440 OG1 THR W 29 5.319 -5.548 2.039 1.00 0.00 O ATOM 441 CG2 THR W 29 3.181 -4.626 1.471 1.00 0.00 C ATOM 0 H THR W 29 3.076 -2.146 3.362 1.00 0.00 H new ATOM 0 HA THR W 29 5.373 -3.817 3.981 1.00 0.00 H new ATOM 0 HB THR W 29 3.709 -5.465 3.350 1.00 0.00 H new ATOM 0 HG1 THR W 29 5.455 -5.275 1.108 1.00 0.00 H new ATOM 0 HG21 THR W 29 2.891 -5.581 1.034 1.00 0.00 H new ATOM 0 HG22 THR W 29 2.300 -4.130 1.878 1.00 0.00 H new ATOM 0 HG23 THR W 29 3.629 -3.996 0.702 1.00 0.00 H new ATOM 449 N TRP W 30 6.536 -2.412 2.347 1.00 0.00 N ATOM 450 CA TRP W 30 7.267 -1.419 1.578 1.00 0.00 C ATOM 451 C TRP W 30 7.357 -1.852 0.123 1.00 0.00 C ATOM 452 O TRP W 30 7.072 -1.062 -0.779 1.00 0.00 O ATOM 453 CB TRP W 30 8.650 -1.255 2.171 1.00 0.00 C ATOM 454 CG TRP W 30 8.787 -0.094 3.123 1.00 0.00 C ATOM 455 CD1 TRP W 30 8.438 -0.021 4.454 1.00 0.00 C ATOM 456 CD2 TRP W 30 9.325 1.178 2.793 1.00 0.00 C ATOM 457 NE1 TRP W 30 8.830 1.189 4.967 1.00 0.00 N ATOM 458 CE2 TRP W 30 9.363 1.945 3.964 1.00 0.00 C ATOM 459 CE3 TRP W 30 9.801 1.725 1.615 1.00 0.00 C ATOM 460 CZ2 TRP W 30 9.876 3.236 3.992 1.00 0.00 C ATOM 461 CZ3 TRP W 30 10.297 3.013 1.631 1.00 0.00 C ATOM 462 CH2 TRP W 30 10.336 3.756 2.816 1.00 0.00 C ATOM 0 H TRP W 30 7.115 -2.945 2.995 1.00 0.00 H new ATOM 0 HA TRP W 30 6.745 -0.463 1.618 1.00 0.00 H new ATOM 0 HB2 TRP W 30 8.918 -2.172 2.695 1.00 0.00 H new ATOM 0 HB3 TRP W 30 9.367 -1.130 1.360 1.00 0.00 H new ATOM 0 HD1 TRP W 30 7.933 -0.798 5.009 1.00 0.00 H new ATOM 0 HE1 TRP W 30 8.738 1.477 5.941 1.00 0.00 H new ATOM 0 HE3 TRP W 30 9.785 1.154 0.698 1.00 0.00 H new ATOM 0 HZ2 TRP W 30 9.910 3.806 4.909 1.00 0.00 H new ATOM 0 HZ3 TRP W 30 10.661 3.454 0.715 1.00 0.00 H new ATOM 0 HH2 TRP W 30 10.737 4.759 2.800 1.00 0.00 H new ATOM 473 N GLU W 31 7.730 -3.096 -0.101 1.00 0.00 N ATOM 474 CA GLU W 31 7.707 -3.659 -1.435 1.00 0.00 C ATOM 475 C GLU W 31 6.516 -4.608 -1.571 1.00 0.00 C ATOM 476 O GLU W 31 5.775 -4.823 -0.608 1.00 0.00 O ATOM 477 CB GLU W 31 9.032 -4.349 -1.757 1.00 0.00 C ATOM 478 CG GLU W 31 9.386 -5.478 -0.810 1.00 0.00 C ATOM 479 CD GLU W 31 10.806 -5.971 -1.006 1.00 0.00 C ATOM 480 OE1 GLU W 31 11.034 -6.781 -1.925 1.00 0.00 O ATOM 481 OE2 GLU W 31 11.705 -5.529 -0.255 1.00 0.00 O ATOM 0 H GLU W 31 8.053 -3.736 0.624 1.00 0.00 H new ATOM 0 HA GLU W 31 7.585 -2.858 -2.164 1.00 0.00 H new ATOM 0 HB2 GLU W 31 8.988 -4.741 -2.773 1.00 0.00 H new ATOM 0 HB3 GLU W 31 9.830 -3.607 -1.736 1.00 0.00 H new ATOM 0 HG2 GLU W 31 9.260 -5.139 0.218 1.00 0.00 H new ATOM 0 HG3 GLU W 31 8.693 -6.306 -0.960 1.00 0.00 H new ATOM 488 N LYS W 32 6.324 -5.168 -2.754 1.00 0.00 N ATOM 489 CA LYS W 32 5.090 -5.881 -3.054 1.00 0.00 C ATOM 490 C LYS W 32 5.091 -7.304 -2.503 1.00 0.00 C ATOM 491 O LYS W 32 6.134 -7.954 -2.424 1.00 0.00 O ATOM 492 CB LYS W 32 4.844 -5.905 -4.565 1.00 0.00 C ATOM 493 CG LYS W 32 5.919 -6.636 -5.354 1.00 0.00 C ATOM 494 CD LYS W 32 5.620 -6.609 -6.844 1.00 0.00 C ATOM 495 CE LYS W 32 6.603 -7.449 -7.640 1.00 0.00 C ATOM 496 NZ LYS W 32 6.307 -7.401 -9.094 1.00 0.00 N ATOM 0 H LYS W 32 7.000 -5.144 -3.518 1.00 0.00 H new ATOM 0 HA LYS W 32 4.282 -5.342 -2.560 1.00 0.00 H new ATOM 0 HB2 LYS W 32 3.881 -6.377 -4.759 1.00 0.00 H new ATOM 0 HB3 LYS W 32 4.775 -4.880 -4.928 1.00 0.00 H new ATOM 0 HG2 LYS W 32 6.889 -6.175 -5.166 1.00 0.00 H new ATOM 0 HG3 LYS W 32 5.986 -7.669 -5.012 1.00 0.00 H new ATOM 0 HD2 LYS W 32 4.608 -6.975 -7.017 1.00 0.00 H new ATOM 0 HD3 LYS W 32 5.652 -5.580 -7.201 1.00 0.00 H new ATOM 0 HE2 LYS W 32 7.617 -7.091 -7.462 1.00 0.00 H new ATOM 0 HE3 LYS W 32 6.565 -8.482 -7.294 1.00 0.00 H new ATOM 0 HZ1 LYS W 32 7.123 -7.763 -9.627 1.00 0.00 H new ATOM 0 HZ2 LYS W 32 5.473 -7.987 -9.298 1.00 0.00 H new ATOM 0 HZ3 LYS W 32 6.117 -6.418 -9.377 1.00 0.00 H new ATOM 510 N PRO W 33 3.900 -7.776 -2.086 1.00 0.00 N ATOM 511 CA PRO W 33 3.669 -9.178 -1.701 1.00 0.00 C ATOM 512 C PRO W 33 4.020 -10.149 -2.830 1.00 0.00 C ATOM 513 O PRO W 33 4.128 -9.751 -3.991 1.00 0.00 O ATOM 514 CB PRO W 33 2.158 -9.219 -1.434 1.00 0.00 C ATOM 515 CG PRO W 33 1.803 -7.823 -1.071 1.00 0.00 C ATOM 516 CD PRO W 33 2.684 -6.958 -1.921 1.00 0.00 C ATOM 0 HA PRO W 33 4.284 -9.477 -0.852 1.00 0.00 H new ATOM 0 HB2 PRO W 33 1.609 -9.551 -2.315 1.00 0.00 H new ATOM 0 HB3 PRO W 33 1.917 -9.912 -0.628 1.00 0.00 H new ATOM 0 HG2 PRO W 33 0.749 -7.622 -1.265 1.00 0.00 H new ATOM 0 HG3 PRO W 33 1.974 -7.637 -0.011 1.00 0.00 H new ATOM 0 HD2 PRO W 33 2.219 -6.729 -2.880 1.00 0.00 H new ATOM 0 HD3 PRO W 33 2.902 -6.006 -1.437 1.00 0.00 H new ATOM 524 N GLN W 34 4.149 -11.431 -2.491 1.00 0.00 N ATOM 525 CA GLN W 34 4.522 -12.461 -3.466 1.00 0.00 C ATOM 526 C GLN W 34 3.391 -12.685 -4.467 1.00 0.00 C ATOM 527 O GLN W 34 3.588 -13.258 -5.538 1.00 0.00 O ATOM 528 CB GLN W 34 4.819 -13.784 -2.750 1.00 0.00 C ATOM 529 CG GLN W 34 5.853 -13.684 -1.640 1.00 0.00 C ATOM 530 CD GLN W 34 7.268 -13.520 -2.154 1.00 0.00 C ATOM 531 OE1 GLN W 34 7.751 -12.405 -2.342 1.00 0.00 O ATOM 532 NE2 GLN W 34 7.943 -14.639 -2.373 1.00 0.00 N ATOM 0 H GLN W 34 4.001 -11.784 -1.546 1.00 0.00 H new ATOM 0 HA GLN W 34 5.412 -12.120 -3.995 1.00 0.00 H new ATOM 0 HB2 GLN W 34 3.891 -14.171 -2.330 1.00 0.00 H new ATOM 0 HB3 GLN W 34 5.164 -14.511 -3.486 1.00 0.00 H new ATOM 0 HG2 GLN W 34 5.606 -12.838 -0.998 1.00 0.00 H new ATOM 0 HG3 GLN W 34 5.800 -14.580 -1.021 1.00 0.00 H new ATOM 0 HE21 GLN W 34 7.501 -15.543 -2.203 1.00 0.00 H new ATOM 0 HE22 GLN W 34 8.904 -14.597 -2.712 1.00 0.00 H new ATOM 541 N GLU W 35 2.201 -12.238 -4.092 1.00 0.00 N ATOM 542 CA GLU W 35 1.002 -12.478 -4.878 1.00 0.00 C ATOM 543 C GLU W 35 0.699 -11.302 -5.799 1.00 0.00 C ATOM 544 O GLU W 35 -0.033 -11.441 -6.779 1.00 0.00 O ATOM 545 CB GLU W 35 -0.197 -12.683 -3.947 1.00 0.00 C ATOM 546 CG GLU W 35 0.165 -13.136 -2.539 1.00 0.00 C ATOM 547 CD GLU W 35 0.687 -14.552 -2.479 1.00 0.00 C ATOM 548 OE1 GLU W 35 -0.062 -15.477 -2.853 1.00 0.00 O ATOM 549 OE2 GLU W 35 1.839 -14.748 -2.040 1.00 0.00 O ATOM 0 H GLU W 35 2.041 -11.702 -3.239 1.00 0.00 H new ATOM 0 HA GLU W 35 1.176 -13.369 -5.482 1.00 0.00 H new ATOM 0 HB2 GLU W 35 -0.754 -11.748 -3.882 1.00 0.00 H new ATOM 0 HB3 GLU W 35 -0.864 -13.421 -4.392 1.00 0.00 H new ATOM 0 HG2 GLU W 35 0.918 -12.462 -2.131 1.00 0.00 H new ATOM 0 HG3 GLU W 35 -0.715 -13.054 -1.902 1.00 0.00 H new ATOM 556 N LEU W 36 1.251 -10.140 -5.471 1.00 0.00 N ATOM 557 CA LEU W 36 0.877 -8.906 -6.121 1.00 0.00 C ATOM 558 C LEU W 36 1.693 -8.637 -7.385 1.00 0.00 C ATOM 559 O LEU W 36 2.729 -7.971 -7.339 1.00 0.00 O ATOM 560 CB LEU W 36 1.033 -7.779 -5.112 1.00 0.00 C ATOM 561 CG LEU W 36 0.590 -6.397 -5.564 1.00 0.00 C ATOM 562 CD1 LEU W 36 -0.802 -6.439 -6.188 1.00 0.00 C ATOM 563 CD2 LEU W 36 0.615 -5.474 -4.364 1.00 0.00 C ATOM 0 H LEU W 36 1.965 -10.035 -4.751 1.00 0.00 H new ATOM 0 HA LEU W 36 -0.159 -8.978 -6.453 1.00 0.00 H new ATOM 0 HB2 LEU W 36 0.469 -8.042 -4.217 1.00 0.00 H new ATOM 0 HB3 LEU W 36 2.082 -7.723 -4.823 1.00 0.00 H new ATOM 0 HG LEU W 36 1.271 -6.028 -6.331 1.00 0.00 H new ATOM 0 HD11 LEU W 36 -1.091 -5.436 -6.501 1.00 0.00 H new ATOM 0 HD12 LEU W 36 -0.793 -7.101 -7.054 1.00 0.00 H new ATOM 0 HD13 LEU W 36 -1.518 -6.810 -5.455 1.00 0.00 H new ATOM 0 HD21 LEU W 36 0.300 -4.475 -4.667 1.00 0.00 H new ATOM 0 HD22 LEU W 36 -0.064 -5.853 -3.600 1.00 0.00 H new ATOM 0 HD23 LEU W 36 1.627 -5.429 -3.961 1.00 0.00 H new ATOM 575 N LYS W 37 1.211 -9.198 -8.493 1.00 0.00 N ATOM 576 CA LYS W 37 1.717 -8.908 -9.839 1.00 0.00 C ATOM 577 C LYS W 37 3.218 -9.139 -9.971 1.00 0.00 C ATOM 578 O LYS W 37 3.980 -8.149 -9.956 1.00 0.00 O ATOM 579 CB LYS W 37 1.361 -7.473 -10.238 1.00 0.00 C ATOM 580 CG LYS W 37 -0.135 -7.221 -10.297 1.00 0.00 C ATOM 581 CD LYS W 37 -0.811 -8.159 -11.281 1.00 0.00 C ATOM 582 CE LYS W 37 -2.321 -8.035 -11.225 1.00 0.00 C ATOM 583 NZ LYS W 37 -2.985 -8.934 -12.204 1.00 0.00 N ATOM 584 OXT LYS W 37 3.625 -10.309 -10.117 1.00 0.00 O ATOM 0 H LYS W 37 0.449 -9.876 -8.484 1.00 0.00 H new ATOM 0 HA LYS W 37 1.232 -9.608 -10.519 1.00 0.00 H new ATOM 0 HB2 LYS W 37 1.811 -6.782 -9.525 1.00 0.00 H new ATOM 0 HB3 LYS W 37 1.798 -7.255 -11.212 1.00 0.00 H new ATOM 0 HG2 LYS W 37 -0.568 -7.355 -9.306 1.00 0.00 H new ATOM 0 HG3 LYS W 37 -0.321 -6.187 -10.589 1.00 0.00 H new ATOM 0 HD2 LYS W 37 -0.465 -7.939 -12.291 1.00 0.00 H new ATOM 0 HD3 LYS W 37 -0.522 -9.187 -11.062 1.00 0.00 H new ATOM 0 HE2 LYS W 37 -2.668 -8.273 -10.220 1.00 0.00 H new ATOM 0 HE3 LYS W 37 -2.609 -7.003 -11.426 1.00 0.00 H new ATOM 0 HZ1 LYS W 37 -4.017 -8.821 -12.135 1.00 0.00 H new ATOM 0 HZ2 LYS W 37 -2.673 -8.691 -13.166 1.00 0.00 H new ATOM 0 HZ3 LYS W 37 -2.731 -9.921 -11.997 1.00 0.00 H new TER 598 LYS W 37 ATOM 599 N PRO P 103 -9.664 9.028 3.161 1.00 0.00 N ATOM 600 CA PRO P 103 -9.282 10.423 2.953 1.00 0.00 C ATOM 601 C PRO P 103 -7.909 10.703 3.545 1.00 0.00 C ATOM 602 O PRO P 103 -7.638 10.305 4.679 1.00 0.00 O ATOM 603 CB PRO P 103 -10.367 11.221 3.692 1.00 0.00 C ATOM 604 CG PRO P 103 -11.453 10.241 3.982 1.00 0.00 C ATOM 605 CD PRO P 103 -10.777 8.908 4.109 1.00 0.00 C ATOM 0 HA PRO P 103 -9.214 10.685 1.897 1.00 0.00 H new ATOM 0 HB2 PRO P 103 -9.976 11.657 4.611 1.00 0.00 H new ATOM 0 HB3 PRO P 103 -10.734 12.044 3.080 1.00 0.00 H new ATOM 0 HG2 PRO P 103 -11.980 10.501 4.900 1.00 0.00 H new ATOM 0 HG3 PRO P 103 -12.193 10.229 3.182 1.00 0.00 H new ATOM 0 HD2 PRO P 103 -10.427 8.725 5.125 1.00 0.00 H new ATOM 0 HD3 PRO P 103 -11.445 8.087 3.849 1.00 0.00 H new ATOM 613 N THR P 104 -7.059 11.372 2.758 1.00 0.00 N ATOM 614 CA THR P 104 -5.658 11.661 3.107 1.00 0.00 C ATOM 615 C THR P 104 -4.829 10.373 3.248 1.00 0.00 C ATOM 616 O THR P 104 -5.347 9.320 3.617 1.00 0.00 O ATOM 617 CB THR P 104 -5.490 12.558 4.375 1.00 0.00 C ATOM 618 OG1 THR P 104 -5.996 11.921 5.554 1.00 0.00 O ATOM 619 CG2 THR P 104 -6.192 13.894 4.184 1.00 0.00 C ATOM 0 H THR P 104 -7.328 11.736 1.844 1.00 0.00 H new ATOM 0 HA THR P 104 -5.274 12.240 2.267 1.00 0.00 H new ATOM 0 HB THR P 104 -4.420 12.721 4.507 1.00 0.00 H new ATOM 0 HG1 THR P 104 -6.335 11.030 5.325 1.00 0.00 H new ATOM 0 HG21 THR P 104 -6.063 14.504 5.078 1.00 0.00 H new ATOM 0 HG22 THR P 104 -5.762 14.412 3.327 1.00 0.00 H new ATOM 0 HG23 THR P 104 -7.255 13.725 4.010 1.00 0.00 H new ATOM 627 N PRO P 105 -3.528 10.446 2.926 1.00 0.00 N ATOM 628 CA PRO P 105 -2.650 9.270 2.913 1.00 0.00 C ATOM 629 C PRO P 105 -2.219 8.840 4.317 1.00 0.00 C ATOM 630 O PRO P 105 -2.078 9.675 5.219 1.00 0.00 O ATOM 631 CB PRO P 105 -1.456 9.776 2.096 1.00 0.00 C ATOM 632 CG PRO P 105 -1.377 11.224 2.416 1.00 0.00 C ATOM 633 CD PRO P 105 -2.802 11.680 2.571 1.00 0.00 C ATOM 0 HA PRO P 105 -3.132 8.383 2.503 1.00 0.00 H new ATOM 0 HB2 PRO P 105 -0.538 9.257 2.371 1.00 0.00 H new ATOM 0 HB3 PRO P 105 -1.607 9.612 1.029 1.00 0.00 H new ATOM 0 HG2 PRO P 105 -0.809 11.393 3.331 1.00 0.00 H new ATOM 0 HG3 PRO P 105 -0.873 11.774 1.622 1.00 0.00 H new ATOM 0 HD2 PRO P 105 -2.897 12.438 3.348 1.00 0.00 H new ATOM 0 HD3 PRO P 105 -3.185 12.118 1.649 1.00 0.00 H new ATOM 641 N PRO P 106 -1.991 7.530 4.522 1.00 0.00 N ATOM 642 CA PRO P 106 -1.479 7.009 5.772 1.00 0.00 C ATOM 643 C PRO P 106 0.023 7.251 5.817 1.00 0.00 C ATOM 644 O PRO P 106 0.659 7.304 4.765 1.00 0.00 O ATOM 645 CB PRO P 106 -1.822 5.520 5.727 1.00 0.00 C ATOM 646 CG PRO P 106 -1.891 5.168 4.282 1.00 0.00 C ATOM 647 CD PRO P 106 -2.094 6.458 3.510 1.00 0.00 C ATOM 0 HA PRO P 106 -1.900 7.478 6.661 1.00 0.00 H new ATOM 0 HB2 PRO P 106 -1.064 4.928 6.239 1.00 0.00 H new ATOM 0 HB3 PRO P 106 -2.771 5.321 6.225 1.00 0.00 H new ATOM 0 HG2 PRO P 106 -0.975 4.671 3.964 1.00 0.00 H new ATOM 0 HG3 PRO P 106 -2.711 4.475 4.094 1.00 0.00 H new ATOM 0 HD2 PRO P 106 -1.339 6.576 2.732 1.00 0.00 H new ATOM 0 HD3 PRO P 106 -3.066 6.474 3.016 1.00 0.00 H new ATOM 655 N PRO P 107 0.634 7.449 6.985 1.00 0.00 N ATOM 656 CA PRO P 107 2.054 7.735 7.001 1.00 0.00 C ATOM 657 C PRO P 107 2.853 6.461 6.778 1.00 0.00 C ATOM 658 O PRO P 107 2.423 5.363 7.151 1.00 0.00 O ATOM 659 CB PRO P 107 2.279 8.292 8.407 1.00 0.00 C ATOM 660 CG PRO P 107 1.202 7.681 9.243 1.00 0.00 C ATOM 661 CD PRO P 107 0.030 7.432 8.324 1.00 0.00 C ATOM 0 HA PRO P 107 2.370 8.425 6.218 1.00 0.00 H new ATOM 0 HB2 PRO P 107 3.268 8.028 8.782 1.00 0.00 H new ATOM 0 HB3 PRO P 107 2.215 9.380 8.415 1.00 0.00 H new ATOM 0 HG2 PRO P 107 1.544 6.750 9.695 1.00 0.00 H new ATOM 0 HG3 PRO P 107 0.920 8.347 10.059 1.00 0.00 H new ATOM 0 HD2 PRO P 107 -0.450 6.477 8.536 1.00 0.00 H new ATOM 0 HD3 PRO P 107 -0.734 8.203 8.430 1.00 0.00 H new ATOM 669 N LEU P 108 4.001 6.620 6.153 1.00 0.00 N ATOM 670 CA LEU P 108 4.794 5.496 5.701 1.00 0.00 C ATOM 671 C LEU P 108 5.569 4.881 6.869 1.00 0.00 C ATOM 672 O LEU P 108 5.937 5.581 7.810 1.00 0.00 O ATOM 673 CB LEU P 108 5.705 5.998 4.557 1.00 0.00 C ATOM 674 CG LEU P 108 7.036 5.290 4.322 1.00 0.00 C ATOM 675 CD1 LEU P 108 6.841 4.050 3.477 1.00 0.00 C ATOM 676 CD2 LEU P 108 7.998 6.249 3.645 1.00 0.00 C ATOM 0 H LEU P 108 4.410 7.531 5.944 1.00 0.00 H new ATOM 0 HA LEU P 108 4.165 4.693 5.316 1.00 0.00 H new ATOM 0 HB2 LEU P 108 5.133 5.945 3.630 1.00 0.00 H new ATOM 0 HB3 LEU P 108 5.918 7.051 4.741 1.00 0.00 H new ATOM 0 HG LEU P 108 7.450 4.978 5.281 1.00 0.00 H new ATOM 0 HD11 LEU P 108 7.803 3.561 3.322 1.00 0.00 H new ATOM 0 HD12 LEU P 108 6.163 3.365 3.987 1.00 0.00 H new ATOM 0 HD13 LEU P 108 6.416 4.330 2.513 1.00 0.00 H new ATOM 0 HD21 LEU P 108 8.951 5.748 3.475 1.00 0.00 H new ATOM 0 HD22 LEU P 108 7.581 6.570 2.690 1.00 0.00 H new ATOM 0 HD23 LEU P 108 8.154 7.119 4.283 1.00 0.00 H new ATOM 688 N PRO P 109 5.817 3.559 6.826 1.00 0.00 N ATOM 689 CA PRO P 109 6.611 2.889 7.851 1.00 0.00 C ATOM 690 C PRO P 109 8.106 3.125 7.657 1.00 0.00 C ATOM 691 O PRO P 109 8.528 3.623 6.618 1.00 0.00 O ATOM 692 CB PRO P 109 6.300 1.394 7.662 1.00 0.00 C ATOM 693 CG PRO P 109 5.431 1.269 6.447 1.00 0.00 C ATOM 694 CD PRO P 109 5.263 2.621 5.835 1.00 0.00 C ATOM 0 HA PRO P 109 6.367 3.263 8.845 1.00 0.00 H new ATOM 0 HB2 PRO P 109 7.220 0.823 7.537 1.00 0.00 H new ATOM 0 HB3 PRO P 109 5.793 0.993 8.540 1.00 0.00 H new ATOM 0 HG2 PRO P 109 5.882 0.583 5.730 1.00 0.00 H new ATOM 0 HG3 PRO P 109 4.460 0.854 6.718 1.00 0.00 H new ATOM 0 HD2 PRO P 109 5.792 2.693 4.885 1.00 0.00 H new ATOM 0 HD3 PRO P 109 4.214 2.835 5.632 1.00 0.00 H new ATOM 702 N PRO P 110 8.920 2.813 8.679 1.00 0.00 N ATOM 703 CA PRO P 110 10.377 2.903 8.576 1.00 0.00 C ATOM 704 C PRO P 110 10.937 1.906 7.568 1.00 0.00 C ATOM 705 O PRO P 110 10.401 0.781 7.487 1.00 0.00 O ATOM 706 CB PRO P 110 10.866 2.571 9.989 1.00 0.00 C ATOM 707 CG PRO P 110 9.751 1.816 10.621 1.00 0.00 C ATOM 708 CD PRO P 110 8.490 2.367 10.016 1.00 0.00 C ATOM 709 OXT PRO P 110 11.923 2.240 6.879 1.00 0.00 O ATOM 0 HA PRO P 110 10.702 3.883 8.227 1.00 0.00 H new ATOM 0 HB2 PRO P 110 11.778 1.975 9.960 1.00 0.00 H new ATOM 0 HB3 PRO P 110 11.095 3.477 10.549 1.00 0.00 H new ATOM 0 HG2 PRO P 110 9.843 0.747 10.428 1.00 0.00 H new ATOM 0 HG3 PRO P 110 9.755 1.946 11.703 1.00 0.00 H new ATOM 0 HD2 PRO P 110 7.709 1.609 9.955 1.00 0.00 H new ATOM 0 HD3 PRO P 110 8.089 3.192 10.605 1.00 0.00 H new TER 717 PRO P 110