USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 310 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 19 TYR OH : rot 130:sc= -0.835! USER MOD Set 1.2: W 28 SER OG : rot -95:sc= 1.21 USER MOD Set 2.1: W 22 ASN : amide:sc= -8.05! C(o=-10!,f=-9.8!) USER MOD Set 2.2: W 29 THR OG1 : rot 5:sc= -2.09! USER MOD Single : W 6 SER OG : rot -80:sc= -1.21! USER MOD Single : W 9 THR OG1 : rot 84:sc= -0.563! USER MOD Single : W 11 TYR OH : rot 180:sc= -0.234 USER MOD Single : W 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 13 THR OG1 : rot 138:sc= 1.24 USER MOD Single : W 17 LYS NZ :NH3+ -169:sc= 1.26 (180deg=1.13) USER MOD Single : W 18 THR OG1 : rot 180:sc= 0 USER MOD Single : W 20 TYR OH : rot 180:sc= -0.695 USER MOD Single : W 21 TYR OH : rot 180:sc= -0.0335 USER MOD Single : W 23 ASN : amide:sc= 0.881 K(o=0.88,f=-0.27) USER MOD Single : W 25 THR OG1 : rot -39:sc= 0.952 USER MOD Single : W 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : W 34 GLN : amide:sc= -0.0252 X(o=-0.025,f=-0.073) USER MOD ----------------------------------------------------------------- ATOM 44 N VAL W 5 -5.365 -11.386 -7.238 1.00 0.00 N ATOM 45 CA VAL W 5 -4.491 -10.241 -7.092 1.00 0.00 C ATOM 46 C VAL W 5 -5.266 -8.945 -7.250 1.00 0.00 C ATOM 47 O VAL W 5 -5.850 -8.657 -8.297 1.00 0.00 O ATOM 48 CB VAL W 5 -3.303 -10.296 -8.063 1.00 0.00 C ATOM 49 CG1 VAL W 5 -3.789 -10.592 -9.456 1.00 0.00 C ATOM 50 CG2 VAL W 5 -2.494 -9.006 -8.031 1.00 0.00 C ATOM 0 HA VAL W 5 -4.081 -10.273 -6.083 1.00 0.00 H new ATOM 0 HB VAL W 5 -2.640 -11.100 -7.744 1.00 0.00 H new ATOM 0 HG11 VAL W 5 -2.939 -10.629 -10.138 1.00 0.00 H new ATOM 0 HG12 VAL W 5 -4.304 -11.553 -9.465 1.00 0.00 H new ATOM 0 HG13 VAL W 5 -4.477 -9.809 -9.776 1.00 0.00 H new ATOM 0 HG21 VAL W 5 -1.661 -9.081 -8.731 1.00 0.00 H new ATOM 0 HG22 VAL W 5 -3.132 -8.169 -8.315 1.00 0.00 H new ATOM 0 HG23 VAL W 5 -2.109 -8.843 -7.025 1.00 0.00 H new ATOM 60 N SER W 6 -5.285 -8.189 -6.172 1.00 0.00 N ATOM 61 CA SER W 6 -5.985 -6.922 -6.133 1.00 0.00 C ATOM 62 C SER W 6 -5.131 -5.827 -6.703 1.00 0.00 C ATOM 63 O SER W 6 -3.986 -6.051 -7.104 1.00 0.00 O ATOM 64 CB SER W 6 -6.422 -6.605 -4.714 1.00 0.00 C ATOM 65 OG SER W 6 -7.082 -7.725 -4.148 1.00 0.00 O ATOM 0 H SER W 6 -4.817 -8.435 -5.300 1.00 0.00 H new ATOM 0 HA SER W 6 -6.880 -6.996 -6.751 1.00 0.00 H new ATOM 0 HB2 SER W 6 -5.555 -6.339 -4.109 1.00 0.00 H new ATOM 0 HB3 SER W 6 -7.088 -5.742 -4.714 1.00 0.00 H new ATOM 0 HG SER W 6 -8.008 -7.754 -4.467 1.00 0.00 H new ATOM 71 N GLU W 7 -5.696 -4.649 -6.770 1.00 0.00 N ATOM 72 CA GLU W 7 -4.964 -3.522 -7.246 1.00 0.00 C ATOM 73 C GLU W 7 -4.037 -3.070 -6.145 1.00 0.00 C ATOM 74 O GLU W 7 -4.464 -2.560 -5.107 1.00 0.00 O ATOM 75 CB GLU W 7 -5.928 -2.427 -7.687 1.00 0.00 C ATOM 76 CG GLU W 7 -6.820 -2.888 -8.821 1.00 0.00 C ATOM 77 CD GLU W 7 -8.023 -2.011 -9.022 1.00 0.00 C ATOM 78 OE1 GLU W 7 -9.047 -2.245 -8.345 1.00 0.00 O ATOM 79 OE2 GLU W 7 -7.961 -1.096 -9.866 1.00 0.00 O ATOM 0 H GLU W 7 -6.660 -4.453 -6.500 1.00 0.00 H new ATOM 0 HA GLU W 7 -4.365 -3.779 -8.119 1.00 0.00 H new ATOM 0 HB2 GLU W 7 -6.544 -2.122 -6.841 1.00 0.00 H new ATOM 0 HB3 GLU W 7 -5.363 -1.550 -8.002 1.00 0.00 H new ATOM 0 HG2 GLU W 7 -6.240 -2.915 -9.743 1.00 0.00 H new ATOM 0 HG3 GLU W 7 -7.151 -3.908 -8.623 1.00 0.00 H new ATOM 86 N TRP W 8 -2.765 -3.307 -6.386 1.00 0.00 N ATOM 87 CA TRP W 8 -1.727 -3.037 -5.410 1.00 0.00 C ATOM 88 C TRP W 8 -0.814 -1.945 -5.952 1.00 0.00 C ATOM 89 O TRP W 8 -0.038 -2.181 -6.882 1.00 0.00 O ATOM 90 CB TRP W 8 -0.842 -4.289 -5.162 1.00 0.00 C ATOM 91 CG TRP W 8 -1.558 -5.583 -4.852 1.00 0.00 C ATOM 92 CD1 TRP W 8 -1.351 -6.798 -5.439 1.00 0.00 C ATOM 93 CD2 TRP W 8 -2.568 -5.791 -3.883 1.00 0.00 C ATOM 94 NE1 TRP W 8 -2.163 -7.750 -4.871 1.00 0.00 N ATOM 95 CE2 TRP W 8 -2.935 -7.150 -3.922 1.00 0.00 C ATOM 96 CE3 TRP W 8 -3.198 -4.960 -2.992 1.00 0.00 C ATOM 97 CZ2 TRP W 8 -3.914 -7.679 -3.085 1.00 0.00 C ATOM 98 CZ3 TRP W 8 -4.164 -5.476 -2.182 1.00 0.00 C ATOM 99 CH2 TRP W 8 -4.526 -6.812 -2.219 1.00 0.00 C ATOM 0 H TRP W 8 -2.420 -3.693 -7.265 1.00 0.00 H new ATOM 0 HA TRP W 8 -2.212 -2.742 -4.480 1.00 0.00 H new ATOM 0 HB2 TRP W 8 -0.223 -4.447 -6.045 1.00 0.00 H new ATOM 0 HB3 TRP W 8 -0.167 -4.069 -4.335 1.00 0.00 H new ATOM 0 HD1 TRP W 8 -0.648 -6.985 -6.237 1.00 0.00 H new ATOM 0 HE1 TRP W 8 -2.184 -8.739 -5.118 1.00 0.00 H new ATOM 0 HE3 TRP W 8 -2.933 -3.915 -2.934 1.00 0.00 H new ATOM 0 HZ2 TRP W 8 -4.179 -8.726 -3.117 1.00 0.00 H new ATOM 0 HZ3 TRP W 8 -4.665 -4.820 -1.486 1.00 0.00 H new ATOM 0 HH2 TRP W 8 -5.299 -7.174 -1.558 1.00 0.00 H new ATOM 110 N THR W 9 -0.937 -0.749 -5.395 1.00 0.00 N ATOM 111 CA THR W 9 -0.064 0.344 -5.778 1.00 0.00 C ATOM 112 C THR W 9 1.071 0.481 -4.808 1.00 0.00 C ATOM 113 O THR W 9 1.140 -0.189 -3.771 1.00 0.00 O ATOM 114 CB THR W 9 -0.802 1.712 -5.909 1.00 0.00 C ATOM 115 OG1 THR W 9 0.094 2.837 -5.924 1.00 0.00 O ATOM 116 CG2 THR W 9 -1.837 1.894 -4.809 1.00 0.00 C ATOM 0 H THR W 9 -1.628 -0.515 -4.682 1.00 0.00 H new ATOM 0 HA THR W 9 0.316 0.087 -6.767 1.00 0.00 H new ATOM 0 HB THR W 9 -1.306 1.682 -6.875 1.00 0.00 H new ATOM 0 HG1 THR W 9 0.431 2.975 -6.834 1.00 0.00 H new ATOM 0 HG21 THR W 9 -2.332 2.857 -4.931 1.00 0.00 H new ATOM 0 HG22 THR W 9 -2.577 1.096 -4.870 1.00 0.00 H new ATOM 0 HG23 THR W 9 -1.345 1.859 -3.837 1.00 0.00 H new ATOM 124 N GLU W 10 1.921 1.386 -5.166 1.00 0.00 N ATOM 125 CA GLU W 10 3.132 1.668 -4.421 1.00 0.00 C ATOM 126 C GLU W 10 3.009 3.023 -3.762 1.00 0.00 C ATOM 127 O GLU W 10 3.182 4.061 -4.406 1.00 0.00 O ATOM 128 CB GLU W 10 4.359 1.678 -5.323 1.00 0.00 C ATOM 129 CG GLU W 10 4.530 0.440 -6.184 1.00 0.00 C ATOM 130 CD GLU W 10 5.715 0.575 -7.114 1.00 0.00 C ATOM 131 OE1 GLU W 10 5.559 1.174 -8.198 1.00 0.00 O ATOM 132 OE2 GLU W 10 6.814 0.116 -6.745 1.00 0.00 O ATOM 0 H GLU W 10 1.804 1.967 -5.996 1.00 0.00 H new ATOM 0 HA GLU W 10 3.255 0.881 -3.677 1.00 0.00 H new ATOM 0 HB2 GLU W 10 4.306 2.551 -5.974 1.00 0.00 H new ATOM 0 HB3 GLU W 10 5.247 1.796 -4.702 1.00 0.00 H new ATOM 0 HG2 GLU W 10 4.664 -0.433 -5.546 1.00 0.00 H new ATOM 0 HG3 GLU W 10 3.625 0.273 -6.767 1.00 0.00 H new ATOM 139 N TYR W 11 2.712 3.013 -2.491 1.00 0.00 N ATOM 140 CA TYR W 11 2.526 4.237 -1.753 1.00 0.00 C ATOM 141 C TYR W 11 3.473 4.271 -0.564 1.00 0.00 C ATOM 142 O TYR W 11 3.164 3.777 0.513 1.00 0.00 O ATOM 143 CB TYR W 11 1.076 4.357 -1.299 1.00 0.00 C ATOM 144 CG TYR W 11 0.369 5.543 -1.902 1.00 0.00 C ATOM 145 CD1 TYR W 11 0.958 6.796 -1.866 1.00 0.00 C ATOM 146 CD2 TYR W 11 -0.875 5.419 -2.497 1.00 0.00 C ATOM 147 CE1 TYR W 11 0.337 7.901 -2.399 1.00 0.00 C ATOM 148 CE2 TYR W 11 -1.514 6.517 -3.041 1.00 0.00 C ATOM 149 CZ TYR W 11 -0.906 7.758 -2.986 1.00 0.00 C ATOM 150 OH TYR W 11 -1.541 8.851 -3.530 1.00 0.00 O ATOM 0 H TYR W 11 2.592 2.164 -1.939 1.00 0.00 H new ATOM 0 HA TYR W 11 2.752 5.086 -2.398 1.00 0.00 H new ATOM 0 HB2 TYR W 11 0.540 3.446 -1.567 1.00 0.00 H new ATOM 0 HB3 TYR W 11 1.046 4.437 -0.212 1.00 0.00 H new ATOM 0 HD1 TYR W 11 1.930 6.908 -1.408 1.00 0.00 H new ATOM 0 HD2 TYR W 11 -1.352 4.451 -2.537 1.00 0.00 H new ATOM 0 HE1 TYR W 11 0.815 8.869 -2.359 1.00 0.00 H new ATOM 0 HE2 TYR W 11 -2.482 6.407 -3.506 1.00 0.00 H new ATOM 0 HH TYR W 11 -2.405 8.576 -3.902 1.00 0.00 H new ATOM 160 N LYS W 12 4.639 4.843 -0.774 1.00 0.00 N ATOM 161 CA LYS W 12 5.683 4.805 0.229 1.00 0.00 C ATOM 162 C LYS W 12 5.630 6.035 1.114 1.00 0.00 C ATOM 163 O LYS W 12 5.675 7.163 0.628 1.00 0.00 O ATOM 164 CB LYS W 12 7.038 4.694 -0.463 1.00 0.00 C ATOM 165 CG LYS W 12 7.187 3.414 -1.267 1.00 0.00 C ATOM 166 CD LYS W 12 8.027 3.620 -2.519 1.00 0.00 C ATOM 167 CE LYS W 12 7.312 4.505 -3.534 1.00 0.00 C ATOM 168 NZ LYS W 12 8.085 4.644 -4.798 1.00 0.00 N ATOM 0 H LYS W 12 4.888 5.340 -1.629 1.00 0.00 H new ATOM 0 HA LYS W 12 5.532 3.935 0.869 1.00 0.00 H new ATOM 0 HB2 LYS W 12 7.174 5.550 -1.124 1.00 0.00 H new ATOM 0 HB3 LYS W 12 7.828 4.741 0.286 1.00 0.00 H new ATOM 0 HG2 LYS W 12 7.647 2.647 -0.644 1.00 0.00 H new ATOM 0 HG3 LYS W 12 6.200 3.046 -1.549 1.00 0.00 H new ATOM 0 HD2 LYS W 12 8.981 4.073 -2.248 1.00 0.00 H new ATOM 0 HD3 LYS W 12 8.250 2.654 -2.971 1.00 0.00 H new ATOM 0 HE2 LYS W 12 6.331 4.084 -3.754 1.00 0.00 H new ATOM 0 HE3 LYS W 12 7.146 5.491 -3.101 1.00 0.00 H new ATOM 0 HZ1 LYS W 12 7.562 5.253 -5.459 1.00 0.00 H new ATOM 0 HZ2 LYS W 12 9.012 5.070 -4.593 1.00 0.00 H new ATOM 0 HZ3 LYS W 12 8.222 3.706 -5.226 1.00 0.00 H new ATOM 182 N THR W 13 5.545 5.801 2.413 1.00 0.00 N ATOM 183 CA THR W 13 5.411 6.880 3.378 1.00 0.00 C ATOM 184 C THR W 13 6.782 7.411 3.781 1.00 0.00 C ATOM 185 O THR W 13 7.809 6.924 3.300 1.00 0.00 O ATOM 186 CB THR W 13 4.650 6.405 4.633 1.00 0.00 C ATOM 187 OG1 THR W 13 5.382 5.358 5.283 1.00 0.00 O ATOM 188 CG2 THR W 13 3.267 5.901 4.266 1.00 0.00 C ATOM 0 H THR W 13 5.567 4.868 2.825 1.00 0.00 H new ATOM 0 HA THR W 13 4.842 7.681 2.905 1.00 0.00 H new ATOM 0 HB THR W 13 4.546 7.253 5.310 1.00 0.00 H new ATOM 0 HG1 THR W 13 5.360 5.497 6.253 1.00 0.00 H new ATOM 0 HG21 THR W 13 2.749 5.571 5.167 1.00 0.00 H new ATOM 0 HG22 THR W 13 2.700 6.704 3.795 1.00 0.00 H new ATOM 0 HG23 THR W 13 3.357 5.065 3.572 1.00 0.00 H new ATOM 196 N ALA W 14 6.803 8.392 4.676 1.00 0.00 N ATOM 197 CA ALA W 14 8.055 8.985 5.122 1.00 0.00 C ATOM 198 C ALA W 14 8.776 8.073 6.115 1.00 0.00 C ATOM 199 O ALA W 14 9.832 8.420 6.645 1.00 0.00 O ATOM 200 CB ALA W 14 7.806 10.349 5.736 1.00 0.00 C ATOM 0 H ALA W 14 5.969 8.792 5.105 1.00 0.00 H new ATOM 0 HA ALA W 14 8.699 9.107 4.251 1.00 0.00 H new ATOM 0 HB1 ALA W 14 8.752 10.779 6.064 1.00 0.00 H new ATOM 0 HB2 ALA W 14 7.348 11.004 4.994 1.00 0.00 H new ATOM 0 HB3 ALA W 14 7.138 10.247 6.591 1.00 0.00 H new ATOM 206 N ASP W 15 8.205 6.900 6.359 1.00 0.00 N ATOM 207 CA ASP W 15 8.825 5.908 7.233 1.00 0.00 C ATOM 208 C ASP W 15 9.947 5.199 6.492 1.00 0.00 C ATOM 209 O ASP W 15 10.795 4.545 7.096 1.00 0.00 O ATOM 210 CB ASP W 15 7.790 4.883 7.710 1.00 0.00 C ATOM 211 CG ASP W 15 6.648 5.520 8.475 1.00 0.00 C ATOM 212 OD1 ASP W 15 5.674 5.969 7.830 1.00 0.00 O ATOM 213 OD2 ASP W 15 6.717 5.578 9.720 1.00 0.00 O ATOM 0 H ASP W 15 7.311 6.610 5.963 1.00 0.00 H new ATOM 0 HA ASP W 15 9.232 6.421 8.105 1.00 0.00 H new ATOM 0 HB2 ASP W 15 7.391 4.347 6.849 1.00 0.00 H new ATOM 0 HB3 ASP W 15 8.281 4.145 8.345 1.00 0.00 H new ATOM 218 N GLY W 16 9.947 5.346 5.171 1.00 0.00 N ATOM 219 CA GLY W 16 10.948 4.698 4.353 1.00 0.00 C ATOM 220 C GLY W 16 10.605 3.251 4.084 1.00 0.00 C ATOM 221 O GLY W 16 11.487 2.411 3.923 1.00 0.00 O ATOM 0 H GLY W 16 9.268 5.905 4.654 1.00 0.00 H new ATOM 0 HA2 GLY W 16 11.044 5.230 3.407 1.00 0.00 H new ATOM 0 HA3 GLY W 16 11.916 4.755 4.850 1.00 0.00 H new ATOM 225 N LYS W 17 9.314 2.960 4.048 1.00 0.00 N ATOM 226 CA LYS W 17 8.844 1.619 3.746 1.00 0.00 C ATOM 227 C LYS W 17 7.940 1.648 2.519 1.00 0.00 C ATOM 228 O LYS W 17 7.218 2.627 2.293 1.00 0.00 O ATOM 229 CB LYS W 17 8.089 1.028 4.944 1.00 0.00 C ATOM 230 CG LYS W 17 8.941 0.844 6.194 1.00 0.00 C ATOM 231 CD LYS W 17 10.051 -0.180 5.985 1.00 0.00 C ATOM 232 CE LYS W 17 9.505 -1.586 5.761 1.00 0.00 C ATOM 233 NZ LYS W 17 8.909 -2.167 6.997 1.00 0.00 N ATOM 0 H LYS W 17 8.572 3.637 4.225 1.00 0.00 H new ATOM 0 HA LYS W 17 9.708 0.987 3.538 1.00 0.00 H new ATOM 0 HB2 LYS W 17 7.248 1.678 5.185 1.00 0.00 H new ATOM 0 HB3 LYS W 17 7.674 0.062 4.656 1.00 0.00 H new ATOM 0 HG2 LYS W 17 9.380 1.801 6.478 1.00 0.00 H new ATOM 0 HG3 LYS W 17 8.306 0.527 7.021 1.00 0.00 H new ATOM 0 HD2 LYS W 17 10.656 0.113 5.127 1.00 0.00 H new ATOM 0 HD3 LYS W 17 10.709 -0.182 6.854 1.00 0.00 H new ATOM 0 HE2 LYS W 17 8.750 -1.559 4.975 1.00 0.00 H new ATOM 0 HE3 LYS W 17 10.308 -2.233 5.409 1.00 0.00 H new ATOM 0 HZ1 LYS W 17 8.722 -3.179 6.850 1.00 0.00 H new ATOM 0 HZ2 LYS W 17 9.571 -2.049 7.790 1.00 0.00 H new ATOM 0 HZ3 LYS W 17 8.017 -1.679 7.215 1.00 0.00 H new ATOM 247 N THR W 18 7.979 0.578 1.738 1.00 0.00 N ATOM 248 CA THR W 18 7.139 0.464 0.559 1.00 0.00 C ATOM 249 C THR W 18 5.762 -0.061 0.947 1.00 0.00 C ATOM 250 O THR W 18 5.542 -1.268 1.034 1.00 0.00 O ATOM 251 CB THR W 18 7.776 -0.469 -0.490 1.00 0.00 C ATOM 252 OG1 THR W 18 9.121 -0.048 -0.750 1.00 0.00 O ATOM 253 CG2 THR W 18 6.978 -0.460 -1.789 1.00 0.00 C ATOM 0 H THR W 18 8.586 -0.225 1.902 1.00 0.00 H new ATOM 0 HA THR W 18 7.039 1.456 0.119 1.00 0.00 H new ATOM 0 HB THR W 18 7.774 -1.484 -0.094 1.00 0.00 H new ATOM 0 HG1 THR W 18 9.527 -0.642 -1.416 1.00 0.00 H new ATOM 0 HG21 THR W 18 7.450 -1.127 -2.511 1.00 0.00 H new ATOM 0 HG22 THR W 18 5.961 -0.799 -1.593 1.00 0.00 H new ATOM 0 HG23 THR W 18 6.952 0.552 -2.193 1.00 0.00 H new ATOM 261 N TYR W 19 4.856 0.870 1.197 1.00 0.00 N ATOM 262 CA TYR W 19 3.516 0.557 1.647 1.00 0.00 C ATOM 263 C TYR W 19 2.589 0.438 0.438 1.00 0.00 C ATOM 264 O TYR W 19 2.705 1.196 -0.521 1.00 0.00 O ATOM 265 CB TYR W 19 3.111 1.649 2.675 1.00 0.00 C ATOM 266 CG TYR W 19 1.649 2.075 2.758 1.00 0.00 C ATOM 267 CD1 TYR W 19 0.595 1.169 2.667 1.00 0.00 C ATOM 268 CD2 TYR W 19 1.322 3.418 2.966 1.00 0.00 C ATOM 269 CE1 TYR W 19 -0.718 1.582 2.764 1.00 0.00 C ATOM 270 CE2 TYR W 19 0.029 3.816 3.062 1.00 0.00 C ATOM 271 CZ TYR W 19 -0.996 2.908 2.959 1.00 0.00 C ATOM 272 OH TYR W 19 -2.304 3.333 3.045 1.00 0.00 O ATOM 0 H TYR W 19 5.034 1.869 1.092 1.00 0.00 H new ATOM 0 HA TYR W 19 3.449 -0.407 2.151 1.00 0.00 H new ATOM 0 HB2 TYR W 19 3.409 1.299 3.663 1.00 0.00 H new ATOM 0 HB3 TYR W 19 3.702 2.539 2.461 1.00 0.00 H new ATOM 0 HD1 TYR W 19 0.810 0.121 2.517 1.00 0.00 H new ATOM 0 HD2 TYR W 19 2.111 4.150 3.052 1.00 0.00 H new ATOM 0 HE1 TYR W 19 -1.521 0.864 2.687 1.00 0.00 H new ATOM 0 HE2 TYR W 19 -0.197 4.860 3.221 1.00 0.00 H new ATOM 0 HH TYR W 19 -2.415 3.892 3.843 1.00 0.00 H new ATOM 282 N TYR W 20 1.701 -0.547 0.458 1.00 0.00 N ATOM 283 CA TYR W 20 0.779 -0.761 -0.655 1.00 0.00 C ATOM 284 C TYR W 20 -0.619 -0.306 -0.257 1.00 0.00 C ATOM 285 O TYR W 20 -1.087 -0.604 0.844 1.00 0.00 O ATOM 286 CB TYR W 20 0.683 -2.249 -1.057 1.00 0.00 C ATOM 287 CG TYR W 20 1.993 -2.942 -1.386 1.00 0.00 C ATOM 288 CD1 TYR W 20 2.875 -3.388 -0.396 1.00 0.00 C ATOM 289 CD2 TYR W 20 2.330 -3.187 -2.712 1.00 0.00 C ATOM 290 CE1 TYR W 20 4.045 -4.040 -0.731 1.00 0.00 C ATOM 291 CE2 TYR W 20 3.501 -3.840 -3.046 1.00 0.00 C ATOM 292 CZ TYR W 20 4.353 -4.264 -2.055 1.00 0.00 C ATOM 293 OH TYR W 20 5.521 -4.915 -2.390 1.00 0.00 O ATOM 0 H TYR W 20 1.598 -1.209 1.227 1.00 0.00 H new ATOM 0 HA TYR W 20 1.165 -0.188 -1.498 1.00 0.00 H new ATOM 0 HB2 TYR W 20 0.203 -2.793 -0.244 1.00 0.00 H new ATOM 0 HB3 TYR W 20 0.027 -2.328 -1.924 1.00 0.00 H new ATOM 0 HD1 TYR W 20 2.638 -3.220 0.644 1.00 0.00 H new ATOM 0 HD2 TYR W 20 1.664 -2.861 -3.497 1.00 0.00 H new ATOM 0 HE1 TYR W 20 4.718 -4.374 0.044 1.00 0.00 H new ATOM 0 HE2 TYR W 20 3.746 -4.017 -4.083 1.00 0.00 H new ATOM 0 HH TYR W 20 5.584 -4.992 -3.365 1.00 0.00 H new ATOM 303 N TYR W 21 -1.316 0.364 -1.156 1.00 0.00 N ATOM 304 CA TYR W 21 -2.686 0.759 -0.878 1.00 0.00 C ATOM 305 C TYR W 21 -3.596 -0.014 -1.809 1.00 0.00 C ATOM 306 O TYR W 21 -3.410 -0.035 -3.023 1.00 0.00 O ATOM 307 CB TYR W 21 -2.896 2.276 -1.030 1.00 0.00 C ATOM 308 CG TYR W 21 -4.306 2.749 -0.690 1.00 0.00 C ATOM 309 CD1 TYR W 21 -5.320 2.691 -1.643 1.00 0.00 C ATOM 310 CD2 TYR W 21 -4.631 3.264 0.574 1.00 0.00 C ATOM 311 CE1 TYR W 21 -6.599 3.120 -1.360 1.00 0.00 C ATOM 312 CE2 TYR W 21 -5.914 3.695 0.857 1.00 0.00 C ATOM 313 CZ TYR W 21 -6.890 3.621 -0.113 1.00 0.00 C ATOM 314 OH TYR W 21 -8.167 4.058 0.167 1.00 0.00 O ATOM 0 H TYR W 21 -0.964 0.643 -2.072 1.00 0.00 H new ATOM 0 HA TYR W 21 -2.922 0.526 0.160 1.00 0.00 H new ATOM 0 HB2 TYR W 21 -2.186 2.796 -0.387 1.00 0.00 H new ATOM 0 HB3 TYR W 21 -2.666 2.562 -2.056 1.00 0.00 H new ATOM 0 HD1 TYR W 21 -5.099 2.301 -2.626 1.00 0.00 H new ATOM 0 HD2 TYR W 21 -3.869 3.325 1.336 1.00 0.00 H new ATOM 0 HE1 TYR W 21 -7.369 3.063 -2.115 1.00 0.00 H new ATOM 0 HE2 TYR W 21 -6.150 4.088 1.835 1.00 0.00 H new ATOM 0 HH TYR W 21 -8.207 4.381 1.091 1.00 0.00 H new ATOM 324 N ASN W 22 -4.557 -0.680 -1.208 1.00 0.00 N ATOM 325 CA ASN W 22 -5.371 -1.669 -1.888 1.00 0.00 C ATOM 326 C ASN W 22 -6.611 -1.017 -2.468 1.00 0.00 C ATOM 327 O ASN W 22 -7.416 -0.454 -1.726 1.00 0.00 O ATOM 328 CB ASN W 22 -5.841 -2.739 -0.893 1.00 0.00 C ATOM 329 CG ASN W 22 -4.733 -3.432 -0.107 1.00 0.00 C ATOM 330 OD1 ASN W 22 -4.949 -4.513 0.437 1.00 0.00 O ATOM 331 ND2 ASN W 22 -3.547 -2.849 -0.059 1.00 0.00 N ATOM 0 H ASN W 22 -4.799 -0.551 -0.226 1.00 0.00 H new ATOM 0 HA ASN W 22 -4.766 -2.115 -2.678 1.00 0.00 H new ATOM 0 HB2 ASN W 22 -6.530 -2.276 -0.186 1.00 0.00 H new ATOM 0 HB3 ASN W 22 -6.405 -3.496 -1.439 1.00 0.00 H new ATOM 0 HD21 ASN W 22 -2.778 -3.297 0.440 1.00 0.00 H new ATOM 0 HD22 ASN W 22 -3.401 -1.952 -0.521 1.00 0.00 H new ATOM 338 N ASN W 23 -6.800 -1.115 -3.767 1.00 0.00 N ATOM 339 CA ASN W 23 -8.042 -0.643 -4.365 1.00 0.00 C ATOM 340 C ASN W 23 -9.053 -1.792 -4.387 1.00 0.00 C ATOM 341 O ASN W 23 -10.093 -1.714 -5.029 1.00 0.00 O ATOM 342 CB ASN W 23 -7.797 -0.075 -5.772 1.00 0.00 C ATOM 343 CG ASN W 23 -8.990 0.701 -6.309 1.00 0.00 C ATOM 344 OD1 ASN W 23 -9.190 1.866 -5.966 1.00 0.00 O ATOM 345 ND2 ASN W 23 -9.772 0.079 -7.176 1.00 0.00 N ATOM 0 H ASN W 23 -6.126 -1.509 -4.424 1.00 0.00 H new ATOM 0 HA ASN W 23 -8.448 0.171 -3.765 1.00 0.00 H new ATOM 0 HB2 ASN W 23 -6.925 0.578 -5.749 1.00 0.00 H new ATOM 0 HB3 ASN W 23 -7.564 -0.893 -6.454 1.00 0.00 H new ATOM 0 HD21 ASN W 23 -10.571 0.566 -7.583 1.00 0.00 H new ATOM 0 HD22 ASN W 23 -9.576 -0.887 -7.438 1.00 0.00 H new ATOM 352 N ARG W 24 -8.729 -2.860 -3.648 1.00 0.00 N ATOM 353 CA ARG W 24 -9.616 -4.016 -3.514 1.00 0.00 C ATOM 354 C ARG W 24 -10.952 -3.597 -2.898 1.00 0.00 C ATOM 355 O ARG W 24 -11.893 -3.252 -3.602 1.00 0.00 O ATOM 356 CB ARG W 24 -8.960 -5.105 -2.659 1.00 0.00 C ATOM 357 CG ARG W 24 -9.752 -6.405 -2.619 1.00 0.00 C ATOM 358 CD ARG W 24 -9.026 -7.481 -1.825 1.00 0.00 C ATOM 359 NE ARG W 24 -9.777 -8.732 -1.788 1.00 0.00 N ATOM 360 CZ ARG W 24 -9.279 -9.912 -2.156 1.00 0.00 C ATOM 361 NH1 ARG W 24 -8.072 -9.988 -2.709 1.00 0.00 N ATOM 362 NH2 ARG W 24 -9.997 -11.014 -2.001 1.00 0.00 N ATOM 0 H ARG W 24 -7.853 -2.945 -3.132 1.00 0.00 H new ATOM 0 HA ARG W 24 -9.800 -4.420 -4.509 1.00 0.00 H new ATOM 0 HB2 ARG W 24 -7.962 -5.309 -3.047 1.00 0.00 H new ATOM 0 HB3 ARG W 24 -8.837 -4.732 -1.642 1.00 0.00 H new ATOM 0 HG2 ARG W 24 -10.730 -6.222 -2.174 1.00 0.00 H new ATOM 0 HG3 ARG W 24 -9.925 -6.757 -3.636 1.00 0.00 H new ATOM 0 HD2 ARG W 24 -8.046 -7.659 -2.267 1.00 0.00 H new ATOM 0 HD3 ARG W 24 -8.857 -7.129 -0.807 1.00 0.00 H new ATOM 0 HE ARG W 24 -10.742 -8.701 -1.460 1.00 0.00 H new ATOM 0 HH11 ARG W 24 -7.523 -9.141 -2.853 1.00 0.00 H new ATOM 0 HH12 ARG W 24 -7.695 -10.894 -2.989 1.00 0.00 H new ATOM 0 HH21 ARG W 24 -10.933 -10.961 -1.599 1.00 0.00 H new ATOM 0 HH22 ARG W 24 -9.614 -11.916 -2.283 1.00 0.00 H new ATOM 376 N THR W 25 -11.031 -3.639 -1.578 1.00 0.00 N ATOM 377 CA THR W 25 -12.184 -3.115 -0.867 1.00 0.00 C ATOM 378 C THR W 25 -11.839 -1.758 -0.247 1.00 0.00 C ATOM 379 O THR W 25 -12.519 -1.282 0.665 1.00 0.00 O ATOM 380 CB THR W 25 -12.651 -4.104 0.213 1.00 0.00 C ATOM 381 OG1 THR W 25 -13.807 -3.606 0.896 1.00 0.00 O ATOM 382 CG2 THR W 25 -11.535 -4.344 1.195 1.00 0.00 C ATOM 0 H THR W 25 -10.307 -4.032 -0.976 1.00 0.00 H new ATOM 0 HA THR W 25 -13.002 -2.980 -1.574 1.00 0.00 H new ATOM 0 HB THR W 25 -12.920 -5.044 -0.269 1.00 0.00 H new ATOM 0 HG1 THR W 25 -13.717 -2.639 1.029 1.00 0.00 H new ATOM 0 HG21 THR W 25 -11.868 -5.045 1.960 1.00 0.00 H new ATOM 0 HG22 THR W 25 -10.673 -4.759 0.672 1.00 0.00 H new ATOM 0 HG23 THR W 25 -11.255 -3.401 1.665 1.00 0.00 H new ATOM 390 N LEU W 26 -10.794 -1.132 -0.795 1.00 0.00 N ATOM 391 CA LEU W 26 -10.144 0.024 -0.178 1.00 0.00 C ATOM 392 C LEU W 26 -9.485 -0.397 1.125 1.00 0.00 C ATOM 393 O LEU W 26 -10.029 -0.228 2.214 1.00 0.00 O ATOM 394 CB LEU W 26 -11.110 1.193 0.043 1.00 0.00 C ATOM 395 CG LEU W 26 -11.595 1.877 -1.235 1.00 0.00 C ATOM 396 CD1 LEU W 26 -12.561 3.004 -0.900 1.00 0.00 C ATOM 397 CD2 LEU W 26 -10.411 2.404 -2.032 1.00 0.00 C ATOM 0 H LEU W 26 -10.375 -1.414 -1.681 1.00 0.00 H new ATOM 0 HA LEU W 26 -9.382 0.386 -0.868 1.00 0.00 H new ATOM 0 HB2 LEU W 26 -11.977 0.830 0.595 1.00 0.00 H new ATOM 0 HB3 LEU W 26 -10.620 1.936 0.672 1.00 0.00 H new ATOM 0 HG LEU W 26 -12.123 1.144 -1.845 1.00 0.00 H new ATOM 0 HD11 LEU W 26 -12.897 3.481 -1.821 1.00 0.00 H new ATOM 0 HD12 LEU W 26 -13.421 2.600 -0.366 1.00 0.00 H new ATOM 0 HD13 LEU W 26 -12.058 3.740 -0.273 1.00 0.00 H new ATOM 0 HD21 LEU W 26 -10.770 2.889 -2.940 1.00 0.00 H new ATOM 0 HD22 LEU W 26 -9.859 3.125 -1.429 1.00 0.00 H new ATOM 0 HD23 LEU W 26 -9.754 1.576 -2.299 1.00 0.00 H new ATOM 409 N GLU W 27 -8.314 -0.983 0.982 1.00 0.00 N ATOM 410 CA GLU W 27 -7.570 -1.522 2.104 1.00 0.00 C ATOM 411 C GLU W 27 -6.161 -0.946 2.094 1.00 0.00 C ATOM 412 O GLU W 27 -5.730 -0.365 1.102 1.00 0.00 O ATOM 413 CB GLU W 27 -7.518 -3.060 2.004 1.00 0.00 C ATOM 414 CG GLU W 27 -6.796 -3.746 3.157 1.00 0.00 C ATOM 415 CD GLU W 27 -7.393 -3.424 4.514 1.00 0.00 C ATOM 416 OE1 GLU W 27 -7.264 -2.267 4.968 1.00 0.00 O ATOM 417 OE2 GLU W 27 -7.973 -4.334 5.143 1.00 0.00 O ATOM 0 H GLU W 27 -7.849 -1.100 0.082 1.00 0.00 H new ATOM 0 HA GLU W 27 -8.063 -1.249 3.037 1.00 0.00 H new ATOM 0 HB2 GLU W 27 -8.537 -3.442 1.952 1.00 0.00 H new ATOM 0 HB3 GLU W 27 -7.027 -3.334 1.070 1.00 0.00 H new ATOM 0 HG2 GLU W 27 -6.822 -4.825 3.003 1.00 0.00 H new ATOM 0 HG3 GLU W 27 -5.748 -3.448 3.149 1.00 0.00 H new ATOM 424 N SER W 28 -5.468 -1.055 3.201 1.00 0.00 N ATOM 425 CA SER W 28 -4.061 -0.740 3.235 1.00 0.00 C ATOM 426 C SER W 28 -3.244 -1.977 3.588 1.00 0.00 C ATOM 427 O SER W 28 -3.709 -2.854 4.321 1.00 0.00 O ATOM 428 CB SER W 28 -3.793 0.392 4.218 1.00 0.00 C ATOM 429 OG SER W 28 -4.261 1.631 3.713 1.00 0.00 O ATOM 0 H SER W 28 -5.857 -1.360 4.093 1.00 0.00 H new ATOM 0 HA SER W 28 -3.755 -0.407 2.243 1.00 0.00 H new ATOM 0 HB2 SER W 28 -4.282 0.176 5.168 1.00 0.00 H new ATOM 0 HB3 SER W 28 -2.723 0.458 4.418 1.00 0.00 H new ATOM 0 HG SER W 28 -3.525 2.103 3.270 1.00 0.00 H new ATOM 435 N THR W 29 -2.032 -2.029 3.071 1.00 0.00 N ATOM 436 CA THR W 29 -1.117 -3.119 3.341 1.00 0.00 C ATOM 437 C THR W 29 0.272 -2.566 3.521 1.00 0.00 C ATOM 438 O THR W 29 0.730 -1.760 2.714 1.00 0.00 O ATOM 439 CB THR W 29 -1.095 -4.131 2.185 1.00 0.00 C ATOM 440 OG1 THR W 29 -1.126 -3.441 0.939 1.00 0.00 O ATOM 441 CG2 THR W 29 -2.258 -5.084 2.270 1.00 0.00 C ATOM 0 H THR W 29 -1.654 -1.314 2.450 1.00 0.00 H new ATOM 0 HA THR W 29 -1.453 -3.628 4.244 1.00 0.00 H new ATOM 0 HB THR W 29 -0.175 -4.711 2.260 1.00 0.00 H new ATOM 0 HG1 THR W 29 -1.075 -2.475 1.098 1.00 0.00 H new ATOM 0 HG21 THR W 29 -2.214 -5.787 1.438 1.00 0.00 H new ATOM 0 HG22 THR W 29 -2.211 -5.632 3.211 1.00 0.00 H new ATOM 0 HG23 THR W 29 -3.192 -4.524 2.222 1.00 0.00 H new ATOM 449 N TRP W 30 0.939 -2.984 4.569 1.00 0.00 N ATOM 450 CA TRP W 30 2.259 -2.443 4.853 1.00 0.00 C ATOM 451 C TRP W 30 3.264 -2.973 3.855 1.00 0.00 C ATOM 452 O TRP W 30 3.749 -2.230 3.006 1.00 0.00 O ATOM 453 CB TRP W 30 2.699 -2.702 6.300 1.00 0.00 C ATOM 454 CG TRP W 30 2.490 -1.487 7.154 1.00 0.00 C ATOM 455 CD1 TRP W 30 1.455 -1.240 8.010 1.00 0.00 C ATOM 456 CD2 TRP W 30 3.323 -0.318 7.182 1.00 0.00 C ATOM 457 NE1 TRP W 30 1.594 0.009 8.570 1.00 0.00 N ATOM 458 CE2 TRP W 30 2.733 0.597 8.072 1.00 0.00 C ATOM 459 CE3 TRP W 30 4.511 0.042 6.536 1.00 0.00 C ATOM 460 CZ2 TRP W 30 3.289 1.855 8.325 1.00 0.00 C ATOM 461 CZ3 TRP W 30 5.062 1.284 6.790 1.00 0.00 C ATOM 462 CH2 TRP W 30 4.449 2.179 7.673 1.00 0.00 C ATOM 0 H TRP W 30 0.604 -3.683 5.232 1.00 0.00 H new ATOM 0 HA TRP W 30 2.206 -1.360 4.746 1.00 0.00 H new ATOM 0 HB2 TRP W 30 2.135 -3.540 6.710 1.00 0.00 H new ATOM 0 HB3 TRP W 30 3.751 -2.986 6.318 1.00 0.00 H new ATOM 0 HD1 TRP W 30 0.646 -1.925 8.217 1.00 0.00 H new ATOM 0 HE1 TRP W 30 0.956 0.430 9.245 1.00 0.00 H new ATOM 0 HE3 TRP W 30 4.990 -0.640 5.849 1.00 0.00 H new ATOM 0 HZ2 TRP W 30 2.820 2.546 9.010 1.00 0.00 H new ATOM 0 HZ3 TRP W 30 5.981 1.568 6.299 1.00 0.00 H new ATOM 0 HH2 TRP W 30 4.900 3.145 7.844 1.00 0.00 H new ATOM 473 N GLU W 31 3.579 -4.244 3.954 1.00 0.00 N ATOM 474 CA GLU W 31 4.426 -4.871 2.966 1.00 0.00 C ATOM 475 C GLU W 31 3.619 -5.828 2.098 1.00 0.00 C ATOM 476 O GLU W 31 2.393 -5.863 2.201 1.00 0.00 O ATOM 477 CB GLU W 31 5.606 -5.551 3.639 1.00 0.00 C ATOM 478 CG GLU W 31 6.534 -4.548 4.303 1.00 0.00 C ATOM 479 CD GLU W 31 7.612 -5.185 5.154 1.00 0.00 C ATOM 480 OE1 GLU W 31 8.154 -6.229 4.752 1.00 0.00 O ATOM 481 OE2 GLU W 31 7.938 -4.620 6.222 1.00 0.00 O ATOM 0 H GLU W 31 3.264 -4.860 4.703 1.00 0.00 H new ATOM 0 HA GLU W 31 4.830 -4.107 2.302 1.00 0.00 H new ATOM 0 HB2 GLU W 31 5.241 -6.257 4.385 1.00 0.00 H new ATOM 0 HB3 GLU W 31 6.163 -6.127 2.900 1.00 0.00 H new ATOM 0 HG2 GLU W 31 7.005 -3.938 3.533 1.00 0.00 H new ATOM 0 HG3 GLU W 31 5.943 -3.876 4.925 1.00 0.00 H new ATOM 488 N LYS W 32 4.322 -6.576 1.244 1.00 0.00 N ATOM 489 CA LYS W 32 3.712 -7.441 0.232 1.00 0.00 C ATOM 490 C LYS W 32 2.446 -8.155 0.713 1.00 0.00 C ATOM 491 O LYS W 32 2.495 -9.048 1.562 1.00 0.00 O ATOM 492 CB LYS W 32 4.737 -8.459 -0.269 1.00 0.00 C ATOM 493 CG LYS W 32 5.937 -7.807 -0.945 1.00 0.00 C ATOM 494 CD LYS W 32 6.858 -8.824 -1.605 1.00 0.00 C ATOM 495 CE LYS W 32 7.553 -9.719 -0.590 1.00 0.00 C ATOM 496 NZ LYS W 32 8.509 -10.652 -1.245 1.00 0.00 N ATOM 0 H LYS W 32 5.342 -6.598 1.236 1.00 0.00 H new ATOM 0 HA LYS W 32 3.399 -6.789 -0.584 1.00 0.00 H new ATOM 0 HB2 LYS W 32 5.082 -9.063 0.570 1.00 0.00 H new ATOM 0 HB3 LYS W 32 4.254 -9.138 -0.972 1.00 0.00 H new ATOM 0 HG2 LYS W 32 5.587 -7.098 -1.695 1.00 0.00 H new ATOM 0 HG3 LYS W 32 6.501 -7.237 -0.207 1.00 0.00 H new ATOM 0 HD2 LYS W 32 6.280 -9.440 -2.294 1.00 0.00 H new ATOM 0 HD3 LYS W 32 7.608 -8.300 -2.198 1.00 0.00 H new ATOM 0 HE2 LYS W 32 8.084 -9.103 0.135 1.00 0.00 H new ATOM 0 HE3 LYS W 32 6.807 -10.290 -0.037 1.00 0.00 H new ATOM 0 HZ1 LYS W 32 8.964 -11.246 -0.523 1.00 0.00 H new ATOM 0 HZ2 LYS W 32 7.997 -11.257 -1.919 1.00 0.00 H new ATOM 0 HZ3 LYS W 32 9.235 -10.106 -1.752 1.00 0.00 H new ATOM 510 N PRO W 33 1.293 -7.720 0.168 1.00 0.00 N ATOM 511 CA PRO W 33 -0.029 -8.309 0.431 1.00 0.00 C ATOM 512 C PRO W 33 -0.067 -9.832 0.317 1.00 0.00 C ATOM 513 O PRO W 33 0.764 -10.445 -0.356 1.00 0.00 O ATOM 514 CB PRO W 33 -0.884 -7.695 -0.680 1.00 0.00 C ATOM 515 CG PRO W 33 -0.282 -6.357 -0.903 1.00 0.00 C ATOM 516 CD PRO W 33 1.196 -6.552 -0.731 1.00 0.00 C ATOM 0 HA PRO W 33 -0.357 -8.106 1.450 1.00 0.00 H new ATOM 0 HB2 PRO W 33 -0.856 -8.301 -1.586 1.00 0.00 H new ATOM 0 HB3 PRO W 33 -1.929 -7.617 -0.381 1.00 0.00 H new ATOM 0 HG2 PRO W 33 -0.516 -5.982 -1.899 1.00 0.00 H new ATOM 0 HG3 PRO W 33 -0.668 -5.629 -0.190 1.00 0.00 H new ATOM 0 HD2 PRO W 33 1.689 -6.739 -1.685 1.00 0.00 H new ATOM 0 HD3 PRO W 33 1.668 -5.671 -0.296 1.00 0.00 H new ATOM 524 N GLN W 34 -1.058 -10.435 0.967 1.00 0.00 N ATOM 525 CA GLN W 34 -1.297 -11.868 0.838 1.00 0.00 C ATOM 526 C GLN W 34 -1.467 -12.240 -0.628 1.00 0.00 C ATOM 527 O GLN W 34 -0.847 -13.182 -1.119 1.00 0.00 O ATOM 528 CB GLN W 34 -2.552 -12.275 1.612 1.00 0.00 C ATOM 529 CG GLN W 34 -2.419 -12.138 3.118 1.00 0.00 C ATOM 530 CD GLN W 34 -1.498 -13.181 3.722 1.00 0.00 C ATOM 531 OE1 GLN W 34 -0.293 -12.974 3.834 1.00 0.00 O ATOM 532 NE2 GLN W 34 -2.067 -14.309 4.117 1.00 0.00 N ATOM 0 H GLN W 34 -1.708 -9.953 1.588 1.00 0.00 H new ATOM 0 HA GLN W 34 -0.437 -12.396 1.251 1.00 0.00 H new ATOM 0 HB2 GLN W 34 -3.389 -11.664 1.274 1.00 0.00 H new ATOM 0 HB3 GLN W 34 -2.795 -13.310 1.371 1.00 0.00 H new ATOM 0 HG2 GLN W 34 -2.041 -11.144 3.356 1.00 0.00 H new ATOM 0 HG3 GLN W 34 -3.405 -12.222 3.575 1.00 0.00 H new ATOM 0 HE21 GLN W 34 -3.072 -14.439 4.005 1.00 0.00 H new ATOM 0 HE22 GLN W 34 -1.500 -15.048 4.533 1.00 0.00 H new ATOM 541 N GLU W 35 -2.283 -11.459 -1.327 1.00 0.00 N ATOM 542 CA GLU W 35 -2.589 -11.720 -2.726 1.00 0.00 C ATOM 543 C GLU W 35 -1.604 -10.989 -3.644 1.00 0.00 C ATOM 544 O GLU W 35 -1.923 -10.671 -4.790 1.00 0.00 O ATOM 545 CB GLU W 35 -4.023 -11.285 -3.043 1.00 0.00 C ATOM 546 CG GLU W 35 -5.078 -11.886 -2.121 1.00 0.00 C ATOM 547 CD GLU W 35 -5.147 -13.400 -2.190 1.00 0.00 C ATOM 548 OE1 GLU W 35 -5.813 -13.932 -3.106 1.00 0.00 O ATOM 549 OE2 GLU W 35 -4.560 -14.065 -1.311 1.00 0.00 O ATOM 0 H GLU W 35 -2.746 -10.635 -0.943 1.00 0.00 H new ATOM 0 HA GLU W 35 -2.494 -12.791 -2.903 1.00 0.00 H new ATOM 0 HB2 GLU W 35 -4.082 -10.198 -2.984 1.00 0.00 H new ATOM 0 HB3 GLU W 35 -4.256 -11.562 -4.071 1.00 0.00 H new ATOM 0 HG2 GLU W 35 -4.866 -11.586 -1.095 1.00 0.00 H new ATOM 0 HG3 GLU W 35 -6.053 -11.473 -2.379 1.00 0.00 H new ATOM 556 N LEU W 36 -0.412 -10.706 -3.120 1.00 0.00 N ATOM 557 CA LEU W 36 0.675 -10.158 -3.927 1.00 0.00 C ATOM 558 C LEU W 36 1.366 -11.308 -4.636 1.00 0.00 C ATOM 559 O LEU W 36 1.890 -11.182 -5.742 1.00 0.00 O ATOM 560 CB LEU W 36 1.660 -9.392 -3.046 1.00 0.00 C ATOM 561 CG LEU W 36 2.385 -8.223 -3.689 1.00 0.00 C ATOM 562 CD1 LEU W 36 3.248 -8.688 -4.825 1.00 0.00 C ATOM 563 CD2 LEU W 36 1.422 -7.141 -4.150 1.00 0.00 C ATOM 0 H LEU W 36 -0.175 -10.848 -2.138 1.00 0.00 H new ATOM 0 HA LEU W 36 0.280 -9.457 -4.662 1.00 0.00 H new ATOM 0 HB2 LEU W 36 1.119 -9.020 -2.176 1.00 0.00 H new ATOM 0 HB3 LEU W 36 2.407 -10.096 -2.680 1.00 0.00 H new ATOM 0 HG LEU W 36 3.027 -7.782 -2.926 1.00 0.00 H new ATOM 0 HD11 LEU W 36 3.757 -7.833 -5.269 1.00 0.00 H new ATOM 0 HD12 LEU W 36 3.988 -9.397 -4.453 1.00 0.00 H new ATOM 0 HD13 LEU W 36 2.627 -9.173 -5.579 1.00 0.00 H new ATOM 0 HD21 LEU W 36 1.983 -6.324 -4.604 1.00 0.00 H new ATOM 0 HD22 LEU W 36 0.731 -7.557 -4.883 1.00 0.00 H new ATOM 0 HD23 LEU W 36 0.861 -6.765 -3.295 1.00 0.00 H new ATOM 622 N PRO P 103 1.022 13.234 -4.795 1.00 0.00 N ATOM 623 CA PRO P 103 -0.031 13.008 -3.811 1.00 0.00 C ATOM 624 C PRO P 103 0.531 12.566 -2.463 1.00 0.00 C ATOM 625 O PRO P 103 1.568 11.901 -2.396 1.00 0.00 O ATOM 626 CB PRO P 103 -0.853 11.882 -4.437 1.00 0.00 C ATOM 627 CG PRO P 103 0.121 11.120 -5.271 1.00 0.00 C ATOM 628 CD PRO P 103 1.133 12.123 -5.758 1.00 0.00 C ATOM 0 HA PRO P 103 -0.604 13.912 -3.603 1.00 0.00 H new ATOM 0 HB2 PRO P 103 -1.301 11.247 -3.673 1.00 0.00 H new ATOM 0 HB3 PRO P 103 -1.669 12.277 -5.042 1.00 0.00 H new ATOM 0 HG2 PRO P 103 0.601 10.334 -4.688 1.00 0.00 H new ATOM 0 HG3 PRO P 103 -0.380 10.635 -6.109 1.00 0.00 H new ATOM 0 HD2 PRO P 103 2.139 11.703 -5.769 1.00 0.00 H new ATOM 0 HD3 PRO P 103 0.913 12.451 -6.774 1.00 0.00 H new ATOM 636 N LEU P 104 -0.145 12.943 -1.390 1.00 0.00 N ATOM 637 CA LEU P 104 0.254 12.500 -0.065 1.00 0.00 C ATOM 638 C LEU P 104 -0.228 11.074 0.158 1.00 0.00 C ATOM 639 O LEU P 104 -1.286 10.688 -0.342 1.00 0.00 O ATOM 640 CB LEU P 104 -0.316 13.420 1.024 1.00 0.00 C ATOM 641 CG LEU P 104 0.286 14.831 1.103 1.00 0.00 C ATOM 642 CD1 LEU P 104 -0.111 15.680 -0.095 1.00 0.00 C ATOM 643 CD2 LEU P 104 -0.131 15.516 2.397 1.00 0.00 C ATOM 0 H LEU P 104 -0.965 13.549 -1.410 1.00 0.00 H new ATOM 0 HA LEU P 104 1.342 12.537 -0.002 1.00 0.00 H new ATOM 0 HB2 LEU P 104 -1.390 13.514 0.865 1.00 0.00 H new ATOM 0 HB3 LEU P 104 -0.178 12.934 1.990 1.00 0.00 H new ATOM 0 HG LEU P 104 1.371 14.726 1.090 1.00 0.00 H new ATOM 0 HD11 LEU P 104 0.334 16.671 -0.002 1.00 0.00 H new ATOM 0 HD12 LEU P 104 0.244 15.207 -1.010 1.00 0.00 H new ATOM 0 HD13 LEU P 104 -1.196 15.772 -0.132 1.00 0.00 H new ATOM 0 HD21 LEU P 104 0.304 16.515 2.437 1.00 0.00 H new ATOM 0 HD22 LEU P 104 -1.218 15.592 2.435 1.00 0.00 H new ATOM 0 HD23 LEU P 104 0.222 14.933 3.248 1.00 0.00 H new ATOM 655 N ILE P 105 0.538 10.297 0.900 1.00 0.00 N ATOM 656 CA ILE P 105 0.166 8.923 1.187 1.00 0.00 C ATOM 657 C ILE P 105 -0.845 8.884 2.327 1.00 0.00 C ATOM 658 O ILE P 105 -0.817 9.739 3.214 1.00 0.00 O ATOM 659 CB ILE P 105 1.405 8.027 1.526 1.00 0.00 C ATOM 660 CG1 ILE P 105 2.585 8.376 0.607 1.00 0.00 C ATOM 661 CG2 ILE P 105 1.073 6.557 1.369 1.00 0.00 C ATOM 662 CD1 ILE P 105 3.379 9.588 1.029 1.00 0.00 C ATOM 0 H ILE P 105 1.421 10.593 1.315 1.00 0.00 H new ATOM 0 HA ILE P 105 -0.286 8.513 0.284 1.00 0.00 H new ATOM 0 HB ILE P 105 1.678 8.220 2.563 1.00 0.00 H new ATOM 0 HG12 ILE P 105 3.256 7.518 0.559 1.00 0.00 H new ATOM 0 HG13 ILE P 105 2.206 8.541 -0.401 1.00 0.00 H new ATOM 0 HG21 ILE P 105 1.951 5.958 1.611 1.00 0.00 H new ATOM 0 HG22 ILE P 105 0.258 6.294 2.043 1.00 0.00 H new ATOM 0 HG23 ILE P 105 0.771 6.360 0.340 1.00 0.00 H new ATOM 0 HD11 ILE P 105 4.190 9.756 0.321 1.00 0.00 H new ATOM 0 HD12 ILE P 105 2.727 10.461 1.048 1.00 0.00 H new ATOM 0 HD13 ILE P 105 3.794 9.423 2.023 1.00 0.00 H new ATOM 674 N PRO P 106 -1.743 7.900 2.315 1.00 0.00 N ATOM 675 CA PRO P 106 -2.528 7.554 3.497 1.00 0.00 C ATOM 676 C PRO P 106 -1.608 6.829 4.466 1.00 0.00 C ATOM 677 O PRO P 106 -0.629 6.251 4.027 1.00 0.00 O ATOM 678 CB PRO P 106 -3.573 6.563 2.951 1.00 0.00 C ATOM 679 CG PRO P 106 -2.955 6.000 1.721 1.00 0.00 C ATOM 680 CD PRO P 106 -2.117 7.097 1.137 1.00 0.00 C ATOM 0 HA PRO P 106 -2.976 8.407 4.006 1.00 0.00 H new ATOM 0 HB2 PRO P 106 -3.793 5.780 3.677 1.00 0.00 H new ATOM 0 HB3 PRO P 106 -4.515 7.064 2.727 1.00 0.00 H new ATOM 0 HG2 PRO P 106 -2.346 5.127 1.955 1.00 0.00 H new ATOM 0 HG3 PRO P 106 -3.719 5.675 1.015 1.00 0.00 H new ATOM 0 HD2 PRO P 106 -1.240 6.703 0.623 1.00 0.00 H new ATOM 0 HD3 PRO P 106 -2.675 7.686 0.409 1.00 0.00 H new ATOM 688 N PRO P 107 -1.800 6.899 5.784 1.00 0.00 N ATOM 689 CA PRO P 107 -0.970 6.080 6.641 1.00 0.00 C ATOM 690 C PRO P 107 -1.470 4.646 6.620 1.00 0.00 C ATOM 691 O PRO P 107 -2.678 4.405 6.578 1.00 0.00 O ATOM 692 CB PRO P 107 -1.169 6.714 8.020 1.00 0.00 C ATOM 693 CG PRO P 107 -2.516 7.371 7.958 1.00 0.00 C ATOM 694 CD PRO P 107 -2.763 7.734 6.515 1.00 0.00 C ATOM 0 HA PRO P 107 0.078 6.044 6.342 1.00 0.00 H new ATOM 0 HB2 PRO P 107 -1.133 5.962 8.808 1.00 0.00 H new ATOM 0 HB3 PRO P 107 -0.386 7.440 8.237 1.00 0.00 H new ATOM 0 HG2 PRO P 107 -3.291 6.698 8.324 1.00 0.00 H new ATOM 0 HG3 PRO P 107 -2.541 8.259 8.589 1.00 0.00 H new ATOM 0 HD2 PRO P 107 -3.789 7.519 6.217 1.00 0.00 H new ATOM 0 HD3 PRO P 107 -2.594 8.795 6.333 1.00 0.00 H new ATOM 702 N PRO P 108 -0.566 3.663 6.651 1.00 0.00 N ATOM 703 CA PRO P 108 -0.955 2.271 6.746 1.00 0.00 C ATOM 704 C PRO P 108 -1.268 1.860 8.180 1.00 0.00 C ATOM 705 O PRO P 108 -0.689 2.392 9.128 1.00 0.00 O ATOM 706 CB PRO P 108 0.251 1.505 6.192 1.00 0.00 C ATOM 707 CG PRO P 108 1.283 2.534 5.867 1.00 0.00 C ATOM 708 CD PRO P 108 0.892 3.799 6.552 1.00 0.00 C ATOM 0 HA PRO P 108 -1.871 2.065 6.193 1.00 0.00 H new ATOM 0 HB2 PRO P 108 0.629 0.792 6.924 1.00 0.00 H new ATOM 0 HB3 PRO P 108 -0.024 0.935 5.304 1.00 0.00 H new ATOM 0 HG2 PRO P 108 2.268 2.207 6.201 1.00 0.00 H new ATOM 0 HG3 PRO P 108 1.346 2.686 4.789 1.00 0.00 H new ATOM 0 HD2 PRO P 108 1.359 3.892 7.532 1.00 0.00 H new ATOM 0 HD3 PRO P 108 1.180 4.679 5.977 1.00 0.00 H new ATOM 716 N PRO P 109 -2.193 0.918 8.349 1.00 0.00 N ATOM 717 CA PRO P 109 -2.483 0.306 9.645 1.00 0.00 C ATOM 718 C PRO P 109 -1.424 -0.724 10.033 1.00 0.00 C ATOM 719 O PRO P 109 -1.534 -1.896 9.605 1.00 0.00 O ATOM 720 CB PRO P 109 -3.831 -0.372 9.410 1.00 0.00 C ATOM 721 CG PRO P 109 -3.830 -0.690 7.956 1.00 0.00 C ATOM 722 CD PRO P 109 -3.075 0.417 7.292 1.00 0.00 C ATOM 723 OXT PRO P 109 -0.481 -0.361 10.766 1.00 0.00 O ATOM 0 HA PRO P 109 -2.492 1.031 10.459 1.00 0.00 H new ATOM 0 HB2 PRO P 109 -3.935 -1.273 10.015 1.00 0.00 H new ATOM 0 HB3 PRO P 109 -4.659 0.286 9.673 1.00 0.00 H new ATOM 0 HG2 PRO P 109 -3.356 -1.653 7.768 1.00 0.00 H new ATOM 0 HG3 PRO P 109 -4.847 -0.755 7.570 1.00 0.00 H new ATOM 0 HD2 PRO P 109 -2.507 0.056 6.434 1.00 0.00 H new ATOM 0 HD3 PRO P 109 -3.745 1.196 6.927 1.00 0.00 H new