USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 258 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 : W 6 SER OG : rot 29:sc= 0.138 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+ 145:sc= 0.389 (180deg=0.0901) USER MOD Single : W 13 THR OG1 : rot -130:sc= 0 USER MOD Single : W 17 LYS NZ :NH3+ 159:sc= 1.2 (180deg=1.03) USER MOD Single : W 18 THR OG1 : rot 180:sc= 0 USER MOD Single : W 19 TYR OH : rot 148:sc= 0.214 USER MOD Single : W 20 TYR OH : rot 180:sc= 0 USER MOD Single : W 21 TYR OH : rot 180:sc= 0 USER MOD Single : W 22 ASN : amide:sc= -8.8! C(o=-8.8!,f=-13!) USER MOD Single : W 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : W 25 THR OG1 : rot 180:sc= 0.0229 USER MOD Single : W 28 SER OG : rot -170:sc= 0 USER MOD Single : W 29 THR OG1 : rot -104:sc= -0.145 USER MOD Single : W 32 LYS NZ :NH3+ -167:sc= -0.0142 (180deg=-0.234) USER MOD ----------------------------------------------------------------- ATOM 60 N SER W 6 -4.900 -8.654 -1.550 1.00 0.00 N ATOM 61 CA SER W 6 -5.564 -7.873 -0.528 1.00 0.00 C ATOM 62 C SER W 6 -5.701 -6.439 -0.952 1.00 0.00 C ATOM 63 O SER W 6 -5.632 -6.116 -2.141 1.00 0.00 O ATOM 64 CB SER W 6 -4.784 -7.979 0.771 1.00 0.00 C ATOM 65 OG SER W 6 -4.640 -9.331 1.160 1.00 0.00 O ATOM 0 HA SER W 6 -6.569 -8.267 -0.376 1.00 0.00 H new ATOM 0 HB2 SER W 6 -3.801 -7.524 0.649 1.00 0.00 H new ATOM 0 HB3 SER W 6 -5.297 -7.423 1.555 1.00 0.00 H new ATOM 0 HG SER W 6 -4.636 -9.902 0.364 1.00 0.00 H new ATOM 71 N GLU W 7 -5.888 -5.579 0.019 1.00 0.00 N ATOM 72 CA GLU W 7 -5.954 -4.181 -0.253 1.00 0.00 C ATOM 73 C GLU W 7 -4.541 -3.685 -0.415 1.00 0.00 C ATOM 74 O GLU W 7 -3.793 -3.580 0.557 1.00 0.00 O ATOM 75 CB GLU W 7 -6.645 -3.438 0.888 1.00 0.00 C ATOM 76 CG GLU W 7 -8.091 -3.844 1.108 1.00 0.00 C ATOM 77 CD GLU W 7 -8.968 -3.498 -0.071 1.00 0.00 C ATOM 78 OE1 GLU W 7 -9.204 -2.295 -0.302 1.00 0.00 O ATOM 79 OE2 GLU W 7 -9.419 -4.424 -0.773 1.00 0.00 O ATOM 0 H GLU W 7 -5.996 -5.831 1.001 1.00 0.00 H new ATOM 0 HA GLU W 7 -6.534 -4.002 -1.158 1.00 0.00 H new ATOM 0 HB2 GLU W 7 -6.087 -3.609 1.809 1.00 0.00 H new ATOM 0 HB3 GLU W 7 -6.606 -2.368 0.686 1.00 0.00 H new ATOM 0 HG2 GLU W 7 -8.141 -4.917 1.293 1.00 0.00 H new ATOM 0 HG3 GLU W 7 -8.474 -3.349 2.000 1.00 0.00 H new ATOM 86 N TRP W 8 -4.206 -3.348 -1.640 1.00 0.00 N ATOM 87 CA TRP W 8 -2.841 -2.968 -1.994 1.00 0.00 C ATOM 88 C TRP W 8 -2.880 -1.591 -2.614 1.00 0.00 C ATOM 89 O TRP W 8 -3.157 -1.425 -3.801 1.00 0.00 O ATOM 90 CB TRP W 8 -2.217 -3.943 -3.038 1.00 0.00 C ATOM 91 CG TRP W 8 -2.149 -5.390 -2.625 1.00 0.00 C ATOM 92 CD1 TRP W 8 -2.330 -6.490 -3.414 1.00 0.00 C ATOM 93 CD2 TRP W 8 -1.879 -5.883 -1.326 1.00 0.00 C ATOM 94 NE1 TRP W 8 -2.188 -7.638 -2.667 1.00 0.00 N ATOM 95 CE2 TRP W 8 -1.920 -7.284 -1.372 1.00 0.00 C ATOM 96 CE3 TRP W 8 -1.612 -5.261 -0.134 1.00 0.00 C ATOM 97 CZ2 TRP W 8 -1.704 -8.068 -0.240 1.00 0.00 C ATOM 98 CZ3 TRP W 8 -1.412 -6.029 0.977 1.00 0.00 C ATOM 99 CH2 TRP W 8 -1.458 -7.411 0.927 1.00 0.00 C ATOM 0 H TRP W 8 -4.862 -3.327 -2.421 1.00 0.00 H new ATOM 0 HA TRP W 8 -2.235 -2.996 -1.088 1.00 0.00 H new ATOM 0 HB2 TRP W 8 -2.793 -3.875 -3.961 1.00 0.00 H new ATOM 0 HB3 TRP W 8 -1.207 -3.602 -3.267 1.00 0.00 H new ATOM 0 HD1 TRP W 8 -2.552 -6.463 -4.471 1.00 0.00 H new ATOM 0 HE1 TRP W 8 -2.269 -8.592 -3.019 1.00 0.00 H new ATOM 0 HE3 TRP W 8 -1.561 -4.184 -0.075 1.00 0.00 H new ATOM 0 HZ2 TRP W 8 -1.731 -9.147 -0.286 1.00 0.00 H new ATOM 0 HZ3 TRP W 8 -1.212 -5.544 1.921 1.00 0.00 H new ATOM 0 HH2 TRP W 8 -1.296 -7.979 1.831 1.00 0.00 H new ATOM 110 N THR W 9 -2.651 -0.596 -1.767 1.00 0.00 N ATOM 111 CA THR W 9 -2.689 0.789 -2.184 1.00 0.00 C ATOM 112 C THR W 9 -1.287 1.302 -2.462 1.00 0.00 C ATOM 113 O THR W 9 -0.296 0.745 -1.991 1.00 0.00 O ATOM 114 CB THR W 9 -3.325 1.671 -1.100 1.00 0.00 C ATOM 115 OG1 THR W 9 -4.526 1.068 -0.610 1.00 0.00 O ATOM 116 CG2 THR W 9 -3.632 3.063 -1.617 1.00 0.00 C ATOM 0 H THR W 9 -2.436 -0.730 -0.779 1.00 0.00 H new ATOM 0 HA THR W 9 -3.289 0.839 -3.093 1.00 0.00 H new ATOM 0 HB THR W 9 -2.602 1.761 -0.289 1.00 0.00 H new ATOM 0 HG1 THR W 9 -4.920 1.639 0.082 1.00 0.00 H new ATOM 0 HG21 THR W 9 -4.081 3.656 -0.820 1.00 0.00 H new ATOM 0 HG22 THR W 9 -2.710 3.540 -1.949 1.00 0.00 H new ATOM 0 HG23 THR W 9 -4.327 2.995 -2.454 1.00 0.00 H new ATOM 124 N GLU W 10 -1.230 2.367 -3.222 1.00 0.00 N ATOM 125 CA GLU W 10 0.021 2.990 -3.593 1.00 0.00 C ATOM 126 C GLU W 10 0.129 4.357 -2.932 1.00 0.00 C ATOM 127 O GLU W 10 -0.688 5.241 -3.198 1.00 0.00 O ATOM 128 CB GLU W 10 0.097 3.162 -5.108 1.00 0.00 C ATOM 129 CG GLU W 10 -0.143 1.884 -5.897 1.00 0.00 C ATOM 130 CD GLU W 10 -0.418 2.160 -7.360 1.00 0.00 C ATOM 131 OE1 GLU W 10 -1.492 2.724 -7.670 1.00 0.00 O ATOM 132 OE2 GLU W 10 0.431 1.819 -8.205 1.00 0.00 O ATOM 0 H GLU W 10 -2.054 2.831 -3.604 1.00 0.00 H new ATOM 0 HA GLU W 10 0.840 2.352 -3.261 1.00 0.00 H new ATOM 0 HB2 GLU W 10 -0.637 3.907 -5.414 1.00 0.00 H new ATOM 0 HB3 GLU W 10 1.079 3.556 -5.368 1.00 0.00 H new ATOM 0 HG2 GLU W 10 0.728 1.235 -5.809 1.00 0.00 H new ATOM 0 HG3 GLU W 10 -0.987 1.345 -5.466 1.00 0.00 H new ATOM 139 N TYR W 11 1.113 4.537 -2.067 1.00 0.00 N ATOM 140 CA TYR W 11 1.385 5.849 -1.507 1.00 0.00 C ATOM 141 C TYR W 11 2.832 6.228 -1.788 1.00 0.00 C ATOM 142 O TYR W 11 3.762 5.670 -1.202 1.00 0.00 O ATOM 143 CB TYR W 11 1.063 5.901 0.000 1.00 0.00 C ATOM 144 CG TYR W 11 -0.417 6.091 0.294 1.00 0.00 C ATOM 145 CD1 TYR W 11 -0.987 7.358 0.282 1.00 0.00 C ATOM 146 CD2 TYR W 11 -1.256 5.007 0.537 1.00 0.00 C ATOM 147 CE1 TYR W 11 -2.327 7.541 0.508 1.00 0.00 C ATOM 148 CE2 TYR W 11 -2.604 5.186 0.751 1.00 0.00 C ATOM 149 CZ TYR W 11 -3.138 6.454 0.735 1.00 0.00 C ATOM 150 OH TYR W 11 -4.482 6.635 0.954 1.00 0.00 O ATOM 0 H TYR W 11 1.733 3.796 -1.739 1.00 0.00 H new ATOM 0 HA TYR W 11 0.733 6.579 -1.986 1.00 0.00 H new ATOM 0 HB2 TYR W 11 1.404 4.978 0.469 1.00 0.00 H new ATOM 0 HB3 TYR W 11 1.624 6.716 0.456 1.00 0.00 H new ATOM 0 HD1 TYR W 11 -0.361 8.217 0.091 1.00 0.00 H new ATOM 0 HD2 TYR W 11 -0.843 4.009 0.558 1.00 0.00 H new ATOM 0 HE1 TYR W 11 -2.745 8.537 0.508 1.00 0.00 H new ATOM 0 HE2 TYR W 11 -3.241 4.333 0.931 1.00 0.00 H new ATOM 0 HH TYR W 11 -4.910 5.765 1.096 1.00 0.00 H new ATOM 160 N LYS W 12 3.007 7.137 -2.737 1.00 0.00 N ATOM 161 CA LYS W 12 4.321 7.573 -3.155 1.00 0.00 C ATOM 162 C LYS W 12 4.778 8.709 -2.261 1.00 0.00 C ATOM 163 O LYS W 12 4.184 9.788 -2.245 1.00 0.00 O ATOM 164 CB LYS W 12 4.280 7.992 -4.621 1.00 0.00 C ATOM 165 CG LYS W 12 5.630 8.380 -5.190 1.00 0.00 C ATOM 166 CD LYS W 12 5.508 8.769 -6.655 1.00 0.00 C ATOM 167 CE LYS W 12 6.831 9.234 -7.237 1.00 0.00 C ATOM 168 NZ LYS W 12 7.813 8.127 -7.363 1.00 0.00 N ATOM 0 H LYS W 12 2.240 7.589 -3.235 1.00 0.00 H new ATOM 0 HA LYS W 12 5.037 6.757 -3.062 1.00 0.00 H new ATOM 0 HB2 LYS W 12 3.871 7.172 -5.211 1.00 0.00 H new ATOM 0 HB3 LYS W 12 3.596 8.834 -4.728 1.00 0.00 H new ATOM 0 HG2 LYS W 12 6.043 9.213 -4.621 1.00 0.00 H new ATOM 0 HG3 LYS W 12 6.326 7.547 -5.087 1.00 0.00 H new ATOM 0 HD2 LYS W 12 5.141 7.916 -7.226 1.00 0.00 H new ATOM 0 HD3 LYS W 12 4.769 9.563 -6.758 1.00 0.00 H new ATOM 0 HE2 LYS W 12 6.658 9.676 -8.218 1.00 0.00 H new ATOM 0 HE3 LYS W 12 7.249 10.017 -6.604 1.00 0.00 H new ATOM 0 HZ1 LYS W 12 8.391 8.271 -8.215 1.00 0.00 H new ATOM 0 HZ2 LYS W 12 8.429 8.112 -6.525 1.00 0.00 H new ATOM 0 HZ3 LYS W 12 7.307 7.221 -7.437 1.00 0.00 H new ATOM 182 N THR W 13 5.823 8.444 -1.503 1.00 0.00 N ATOM 183 CA THR W 13 6.198 9.297 -0.395 1.00 0.00 C ATOM 184 C THR W 13 7.352 10.229 -0.746 1.00 0.00 C ATOM 185 O THR W 13 7.845 10.229 -1.878 1.00 0.00 O ATOM 186 CB THR W 13 6.588 8.431 0.810 1.00 0.00 C ATOM 187 OG1 THR W 13 7.744 7.640 0.491 1.00 0.00 O ATOM 188 CG2 THR W 13 5.440 7.508 1.181 1.00 0.00 C ATOM 0 H THR W 13 6.432 7.637 -1.637 1.00 0.00 H new ATOM 0 HA THR W 13 5.336 9.919 -0.154 1.00 0.00 H new ATOM 0 HB THR W 13 6.814 9.086 1.652 1.00 0.00 H new ATOM 0 HG1 THR W 13 7.575 6.704 0.727 1.00 0.00 H new ATOM 0 HG21 THR W 13 5.726 6.897 2.037 1.00 0.00 H new ATOM 0 HG22 THR W 13 4.563 8.103 1.436 1.00 0.00 H new ATOM 0 HG23 THR W 13 5.206 6.861 0.336 1.00 0.00 H new ATOM 196 N ALA W 14 7.800 11.000 0.244 1.00 0.00 N ATOM 197 CA ALA W 14 8.885 11.955 0.050 1.00 0.00 C ATOM 198 C ALA W 14 10.208 11.249 -0.229 1.00 0.00 C ATOM 199 O ALA W 14 11.186 11.877 -0.634 1.00 0.00 O ATOM 200 CB ALA W 14 9.024 12.857 1.267 1.00 0.00 C ATOM 0 H ALA W 14 7.425 10.980 1.192 1.00 0.00 H new ATOM 0 HA ALA W 14 8.636 12.563 -0.820 1.00 0.00 H new ATOM 0 HB1 ALA W 14 9.838 13.563 1.105 1.00 0.00 H new ATOM 0 HB2 ALA W 14 8.094 13.404 1.422 1.00 0.00 H new ATOM 0 HB3 ALA W 14 9.239 12.250 2.147 1.00 0.00 H new ATOM 206 N ASP W 15 10.230 9.935 -0.020 1.00 0.00 N ATOM 207 CA ASP W 15 11.421 9.135 -0.282 1.00 0.00 C ATOM 208 C ASP W 15 11.526 8.863 -1.781 1.00 0.00 C ATOM 209 O ASP W 15 12.516 8.313 -2.263 1.00 0.00 O ATOM 210 CB ASP W 15 11.354 7.812 0.495 1.00 0.00 C ATOM 211 CG ASP W 15 12.718 7.186 0.715 1.00 0.00 C ATOM 212 OD1 ASP W 15 13.190 6.429 -0.161 1.00 0.00 O ATOM 213 OD2 ASP W 15 13.322 7.436 1.776 1.00 0.00 O ATOM 0 H ASP W 15 9.434 9.402 0.331 1.00 0.00 H new ATOM 0 HA ASP W 15 12.304 9.683 0.048 1.00 0.00 H new ATOM 0 HB2 ASP W 15 10.881 7.988 1.461 1.00 0.00 H new ATOM 0 HB3 ASP W 15 10.721 7.110 -0.047 1.00 0.00 H new ATOM 218 N GLY W 16 10.487 9.271 -2.510 1.00 0.00 N ATOM 219 CA GLY W 16 10.431 9.049 -3.942 1.00 0.00 C ATOM 220 C GLY W 16 9.999 7.639 -4.280 1.00 0.00 C ATOM 221 O GLY W 16 9.959 7.251 -5.450 1.00 0.00 O ATOM 0 H GLY W 16 9.676 9.756 -2.126 1.00 0.00 H new ATOM 0 HA2 GLY W 16 9.737 9.759 -4.392 1.00 0.00 H new ATOM 0 HA3 GLY W 16 11.411 9.242 -4.378 1.00 0.00 H new ATOM 225 N LYS W 17 9.661 6.878 -3.249 1.00 0.00 N ATOM 226 CA LYS W 17 9.306 5.478 -3.413 1.00 0.00 C ATOM 227 C LYS W 17 7.818 5.276 -3.166 1.00 0.00 C ATOM 228 O LYS W 17 7.223 5.943 -2.314 1.00 0.00 O ATOM 229 CB LYS W 17 10.105 4.613 -2.435 1.00 0.00 C ATOM 230 CG LYS W 17 11.566 5.012 -2.316 1.00 0.00 C ATOM 231 CD LYS W 17 12.352 4.730 -3.587 1.00 0.00 C ATOM 232 CE LYS W 17 13.721 5.400 -3.553 1.00 0.00 C ATOM 233 NZ LYS W 17 14.438 5.155 -2.272 1.00 0.00 N ATOM 0 H LYS W 17 9.625 7.210 -2.285 1.00 0.00 H new ATOM 0 HA LYS W 17 9.543 5.181 -4.435 1.00 0.00 H new ATOM 0 HB2 LYS W 17 9.641 4.671 -1.450 1.00 0.00 H new ATOM 0 HB3 LYS W 17 10.047 3.572 -2.754 1.00 0.00 H new ATOM 0 HG2 LYS W 17 11.631 6.074 -2.080 1.00 0.00 H new ATOM 0 HG3 LYS W 17 12.020 4.473 -1.485 1.00 0.00 H new ATOM 0 HD2 LYS W 17 12.475 3.654 -3.710 1.00 0.00 H new ATOM 0 HD3 LYS W 17 11.791 5.088 -4.451 1.00 0.00 H new ATOM 0 HE2 LYS W 17 14.325 5.030 -4.381 1.00 0.00 H new ATOM 0 HE3 LYS W 17 13.602 6.473 -3.700 1.00 0.00 H new ATOM 0 HZ1 LYS W 17 15.458 5.305 -2.411 1.00 0.00 H new ATOM 0 HZ2 LYS W 17 14.087 5.812 -1.546 1.00 0.00 H new ATOM 0 HZ3 LYS W 17 14.271 4.176 -1.962 1.00 0.00 H new ATOM 247 N THR W 18 7.224 4.369 -3.919 1.00 0.00 N ATOM 248 CA THR W 18 5.832 4.006 -3.726 1.00 0.00 C ATOM 249 C THR W 18 5.722 2.801 -2.801 1.00 0.00 C ATOM 250 O THR W 18 6.103 1.691 -3.174 1.00 0.00 O ATOM 251 CB THR W 18 5.152 3.687 -5.075 1.00 0.00 C ATOM 252 OG1 THR W 18 5.142 4.861 -5.899 1.00 0.00 O ATOM 253 CG2 THR W 18 3.728 3.187 -4.869 1.00 0.00 C ATOM 0 H THR W 18 7.688 3.867 -4.676 1.00 0.00 H new ATOM 0 HA THR W 18 5.324 4.857 -3.272 1.00 0.00 H new ATOM 0 HB THR W 18 5.720 2.898 -5.567 1.00 0.00 H new ATOM 0 HG1 THR W 18 4.712 4.656 -6.755 1.00 0.00 H new ATOM 0 HG21 THR W 18 3.275 2.971 -5.836 1.00 0.00 H new ATOM 0 HG22 THR W 18 3.745 2.280 -4.265 1.00 0.00 H new ATOM 0 HG23 THR W 18 3.144 3.952 -4.358 1.00 0.00 H new ATOM 261 N TYR W 19 5.230 3.024 -1.590 1.00 0.00 N ATOM 262 CA TYR W 19 5.045 1.926 -0.662 1.00 0.00 C ATOM 263 C TYR W 19 3.614 1.413 -0.766 1.00 0.00 C ATOM 264 O TYR W 19 2.714 2.149 -1.197 1.00 0.00 O ATOM 265 CB TYR W 19 5.389 2.350 0.781 1.00 0.00 C ATOM 266 CG TYR W 19 4.293 3.101 1.520 1.00 0.00 C ATOM 267 CD1 TYR W 19 3.226 2.428 2.110 1.00 0.00 C ATOM 268 CD2 TYR W 19 4.324 4.486 1.641 1.00 0.00 C ATOM 269 CE1 TYR W 19 2.242 3.115 2.778 1.00 0.00 C ATOM 270 CE2 TYR W 19 3.341 5.170 2.312 1.00 0.00 C ATOM 271 CZ TYR W 19 2.302 4.484 2.875 1.00 0.00 C ATOM 272 OH TYR W 19 1.318 5.164 3.543 1.00 0.00 O ATOM 0 H TYR W 19 4.957 3.940 -1.235 1.00 0.00 H new ATOM 0 HA TYR W 19 5.728 1.118 -0.925 1.00 0.00 H new ATOM 0 HB2 TYR W 19 5.643 1.458 1.353 1.00 0.00 H new ATOM 0 HB3 TYR W 19 6.281 2.976 0.755 1.00 0.00 H new ATOM 0 HD1 TYR W 19 3.172 1.352 2.041 1.00 0.00 H new ATOM 0 HD2 TYR W 19 5.140 5.036 1.197 1.00 0.00 H new ATOM 0 HE1 TYR W 19 1.420 2.578 3.228 1.00 0.00 H new ATOM 0 HE2 TYR W 19 3.389 6.246 2.395 1.00 0.00 H new ATOM 0 HH TYR W 19 1.700 5.962 3.964 1.00 0.00 H new ATOM 282 N TYR W 20 3.392 0.163 -0.374 1.00 0.00 N ATOM 283 CA TYR W 20 2.055 -0.392 -0.377 1.00 0.00 C ATOM 284 C TYR W 20 1.591 -0.542 1.045 1.00 0.00 C ATOM 285 O TYR W 20 2.310 -1.038 1.909 1.00 0.00 O ATOM 286 CB TYR W 20 1.969 -1.760 -1.075 1.00 0.00 C ATOM 287 CG TYR W 20 2.414 -1.750 -2.522 1.00 0.00 C ATOM 288 CD1 TYR W 20 3.759 -1.663 -2.871 1.00 0.00 C ATOM 289 CD2 TYR W 20 1.478 -1.830 -3.541 1.00 0.00 C ATOM 290 CE1 TYR W 20 4.151 -1.653 -4.196 1.00 0.00 C ATOM 291 CE2 TYR W 20 1.860 -1.822 -4.866 1.00 0.00 C ATOM 292 CZ TYR W 20 3.195 -1.732 -5.191 1.00 0.00 C ATOM 293 OH TYR W 20 3.577 -1.725 -6.514 1.00 0.00 O ATOM 0 H TYR W 20 4.119 -0.477 -0.053 1.00 0.00 H new ATOM 0 HA TYR W 20 1.421 0.295 -0.938 1.00 0.00 H new ATOM 0 HB2 TYR W 20 2.580 -2.475 -0.524 1.00 0.00 H new ATOM 0 HB3 TYR W 20 0.940 -2.116 -1.026 1.00 0.00 H new ATOM 0 HD1 TYR W 20 4.507 -1.602 -2.094 1.00 0.00 H new ATOM 0 HD2 TYR W 20 0.429 -1.900 -3.293 1.00 0.00 H new ATOM 0 HE1 TYR W 20 5.198 -1.584 -4.452 1.00 0.00 H new ATOM 0 HE2 TYR W 20 1.115 -1.886 -5.645 1.00 0.00 H new ATOM 0 HH TYR W 20 2.782 -1.788 -7.084 1.00 0.00 H new ATOM 303 N TYR W 21 0.386 -0.134 1.291 1.00 0.00 N ATOM 304 CA TYR W 21 -0.128 -0.180 2.621 1.00 0.00 C ATOM 305 C TYR W 21 -1.297 -1.115 2.630 1.00 0.00 C ATOM 306 O TYR W 21 -2.345 -0.848 2.032 1.00 0.00 O ATOM 307 CB TYR W 21 -0.525 1.204 3.092 1.00 0.00 C ATOM 308 CG TYR W 21 -0.268 1.453 4.562 1.00 0.00 C ATOM 309 CD1 TYR W 21 1.036 1.610 5.071 1.00 0.00 C ATOM 310 CD2 TYR W 21 -1.332 1.584 5.439 1.00 0.00 C ATOM 311 CE1 TYR W 21 1.247 1.899 6.403 1.00 0.00 C ATOM 312 CE2 TYR W 21 -1.124 1.865 6.771 1.00 0.00 C ATOM 313 CZ TYR W 21 0.161 2.029 7.253 1.00 0.00 C ATOM 314 OH TYR W 21 0.359 2.319 8.586 1.00 0.00 O ATOM 0 H TYR W 21 -0.258 0.233 0.590 1.00 0.00 H new ATOM 0 HA TYR W 21 0.636 -0.540 3.310 1.00 0.00 H new ATOM 0 HB2 TYR W 21 0.020 1.945 2.508 1.00 0.00 H new ATOM 0 HB3 TYR W 21 -1.585 1.355 2.889 1.00 0.00 H new ATOM 0 HD1 TYR W 21 1.882 1.503 4.409 1.00 0.00 H new ATOM 0 HD2 TYR W 21 -2.341 1.464 5.072 1.00 0.00 H new ATOM 0 HE1 TYR W 21 2.251 2.023 6.780 1.00 0.00 H new ATOM 0 HE2 TYR W 21 -1.967 1.957 7.440 1.00 0.00 H new ATOM 0 HH TYR W 21 -0.507 2.377 9.040 1.00 0.00 H new ATOM 324 N ASN W 22 -1.071 -2.237 3.263 1.00 0.00 N ATOM 325 CA ASN W 22 -1.979 -3.343 3.237 1.00 0.00 C ATOM 326 C ASN W 22 -3.186 -3.033 4.088 1.00 0.00 C ATOM 327 O ASN W 22 -3.207 -3.333 5.280 1.00 0.00 O ATOM 328 CB ASN W 22 -1.284 -4.602 3.774 1.00 0.00 C ATOM 329 CG ASN W 22 0.143 -4.752 3.266 1.00 0.00 C ATOM 330 OD1 ASN W 22 0.495 -4.226 2.217 1.00 0.00 O ATOM 331 ND2 ASN W 22 0.965 -5.493 3.994 1.00 0.00 N ATOM 0 H ASN W 22 -0.233 -2.406 3.820 1.00 0.00 H new ATOM 0 HA ASN W 22 -2.296 -3.517 2.209 1.00 0.00 H new ATOM 0 HB2 ASN W 22 -1.275 -4.569 4.863 1.00 0.00 H new ATOM 0 HB3 ASN W 22 -1.861 -5.481 3.486 1.00 0.00 H new ATOM 0 HD21 ASN W 22 1.926 -5.641 3.686 1.00 0.00 H new ATOM 0 HD22 ASN W 22 0.637 -5.915 4.862 1.00 0.00 H new ATOM 338 N ASN W 23 -4.188 -2.421 3.482 1.00 0.00 N ATOM 339 CA ASN W 23 -5.434 -2.138 4.178 1.00 0.00 C ATOM 340 C ASN W 23 -6.157 -3.442 4.526 1.00 0.00 C ATOM 341 O ASN W 23 -7.263 -3.425 5.056 1.00 0.00 O ATOM 342 CB ASN W 23 -6.340 -1.253 3.315 1.00 0.00 C ATOM 343 CG ASN W 23 -6.114 0.229 3.544 1.00 0.00 C ATOM 344 OD1 ASN W 23 -5.234 0.834 2.934 1.00 0.00 O ATOM 345 ND2 ASN W 23 -6.929 0.832 4.397 1.00 0.00 N ATOM 0 H ASN W 23 -4.165 -2.110 2.511 1.00 0.00 H new ATOM 0 HA ASN W 23 -5.199 -1.607 5.101 1.00 0.00 H new ATOM 0 HB2 ASN W 23 -6.168 -1.483 2.263 1.00 0.00 H new ATOM 0 HB3 ASN W 23 -7.382 -1.493 3.527 1.00 0.00 H new ATOM 0 HD21 ASN W 23 -6.839 1.834 4.567 1.00 0.00 H new ATOM 0 HD22 ASN W 23 -7.647 0.295 4.883 1.00 0.00 H new ATOM 352 N ARG W 24 -5.521 -4.570 4.193 1.00 0.00 N ATOM 353 CA ARG W 24 -6.043 -5.897 4.496 1.00 0.00 C ATOM 354 C ARG W 24 -6.388 -6.027 5.984 1.00 0.00 C ATOM 355 O ARG W 24 -7.531 -5.823 6.393 1.00 0.00 O ATOM 356 CB ARG W 24 -5.022 -6.962 4.105 1.00 0.00 C ATOM 357 CG ARG W 24 -5.518 -8.395 4.280 1.00 0.00 C ATOM 358 CD ARG W 24 -6.793 -8.649 3.485 1.00 0.00 C ATOM 359 NE ARG W 24 -7.162 -10.063 3.480 1.00 0.00 N ATOM 360 CZ ARG W 24 -8.410 -10.514 3.393 1.00 0.00 C ATOM 361 NH1 ARG W 24 -9.427 -9.667 3.257 1.00 0.00 N ATOM 362 NH2 ARG W 24 -8.639 -11.820 3.426 1.00 0.00 N ATOM 0 H ARG W 24 -4.626 -4.583 3.704 1.00 0.00 H new ATOM 0 HA ARG W 24 -6.956 -6.042 3.919 1.00 0.00 H new ATOM 0 HB2 ARG W 24 -4.737 -6.812 3.064 1.00 0.00 H new ATOM 0 HB3 ARG W 24 -4.122 -6.825 4.704 1.00 0.00 H new ATOM 0 HG2 ARG W 24 -4.743 -9.091 3.958 1.00 0.00 H new ATOM 0 HG3 ARG W 24 -5.702 -8.590 5.336 1.00 0.00 H new ATOM 0 HD2 ARG W 24 -7.608 -8.063 3.910 1.00 0.00 H new ATOM 0 HD3 ARG W 24 -6.655 -8.307 2.459 1.00 0.00 H new ATOM 0 HE ARG W 24 -6.412 -10.751 3.548 1.00 0.00 H new ATOM 0 HH11 ARG W 24 -9.253 -8.663 3.219 1.00 0.00 H new ATOM 0 HH12 ARG W 24 -10.381 -10.022 3.191 1.00 0.00 H new ATOM 0 HH21 ARG W 24 -7.860 -12.472 3.518 1.00 0.00 H new ATOM 0 HH22 ARG W 24 -9.594 -12.172 3.360 1.00 0.00 H new ATOM 376 N THR W 25 -5.400 -6.404 6.781 1.00 0.00 N ATOM 377 CA THR W 25 -5.536 -6.451 8.227 1.00 0.00 C ATOM 378 C THR W 25 -4.909 -5.217 8.868 1.00 0.00 C ATOM 379 O THR W 25 -4.564 -5.233 10.054 1.00 0.00 O ATOM 380 CB THR W 25 -4.877 -7.721 8.786 1.00 0.00 C ATOM 381 OG1 THR W 25 -3.612 -7.925 8.148 1.00 0.00 O ATOM 382 CG2 THR W 25 -5.765 -8.935 8.566 1.00 0.00 C ATOM 0 H THR W 25 -4.480 -6.686 6.442 1.00 0.00 H new ATOM 0 HA THR W 25 -6.599 -6.468 8.467 1.00 0.00 H new ATOM 0 HB THR W 25 -4.732 -7.592 9.859 1.00 0.00 H new ATOM 0 HG1 THR W 25 -3.192 -8.734 8.506 1.00 0.00 H new ATOM 0 HG21 THR W 25 -5.276 -9.821 8.970 1.00 0.00 H new ATOM 0 HG22 THR W 25 -6.719 -8.784 9.071 1.00 0.00 H new ATOM 0 HG23 THR W 25 -5.937 -9.071 7.498 1.00 0.00 H new ATOM 390 N LEU W 26 -4.801 -4.146 8.074 1.00 0.00 N ATOM 391 CA LEU W 26 -4.044 -2.955 8.446 1.00 0.00 C ATOM 392 C LEU W 26 -2.583 -3.333 8.684 1.00 0.00 C ATOM 393 O LEU W 26 -2.097 -3.371 9.815 1.00 0.00 O ATOM 394 CB LEU W 26 -4.647 -2.265 9.674 1.00 0.00 C ATOM 395 CG LEU W 26 -4.619 -0.729 9.645 1.00 0.00 C ATOM 396 CD1 LEU W 26 -5.165 -0.170 10.953 1.00 0.00 C ATOM 397 CD2 LEU W 26 -3.210 -0.213 9.386 1.00 0.00 C ATOM 0 H LEU W 26 -5.238 -4.085 7.155 1.00 0.00 H new ATOM 0 HA LEU W 26 -4.095 -2.239 7.626 1.00 0.00 H new ATOM 0 HB2 LEU W 26 -5.682 -2.591 9.782 1.00 0.00 H new ATOM 0 HB3 LEU W 26 -4.112 -2.605 10.561 1.00 0.00 H new ATOM 0 HG LEU W 26 -5.254 -0.389 8.827 1.00 0.00 H new ATOM 0 HD11 LEU W 26 -5.141 0.919 10.922 1.00 0.00 H new ATOM 0 HD12 LEU W 26 -6.193 -0.506 11.091 1.00 0.00 H new ATOM 0 HD13 LEU W 26 -4.553 -0.523 11.783 1.00 0.00 H new ATOM 0 HD21 LEU W 26 -3.219 0.877 9.370 1.00 0.00 H new ATOM 0 HD22 LEU W 26 -2.545 -0.559 10.177 1.00 0.00 H new ATOM 0 HD23 LEU W 26 -2.857 -0.587 8.425 1.00 0.00 H new ATOM 409 N GLU W 27 -1.914 -3.641 7.591 1.00 0.00 N ATOM 410 CA GLU W 27 -0.510 -4.012 7.592 1.00 0.00 C ATOM 411 C GLU W 27 0.238 -3.041 6.686 1.00 0.00 C ATOM 412 O GLU W 27 -0.362 -2.451 5.800 1.00 0.00 O ATOM 413 CB GLU W 27 -0.346 -5.455 7.073 1.00 0.00 C ATOM 414 CG GLU W 27 1.091 -5.950 7.046 1.00 0.00 C ATOM 415 CD GLU W 27 1.748 -5.937 8.406 1.00 0.00 C ATOM 416 OE1 GLU W 27 2.197 -4.857 8.838 1.00 0.00 O ATOM 417 OE2 GLU W 27 1.835 -7.010 9.040 1.00 0.00 O ATOM 0 H GLU W 27 -2.335 -3.641 6.662 1.00 0.00 H new ATOM 0 HA GLU W 27 -0.108 -3.965 8.604 1.00 0.00 H new ATOM 0 HB2 GLU W 27 -0.937 -6.123 7.700 1.00 0.00 H new ATOM 0 HB3 GLU W 27 -0.758 -5.515 6.066 1.00 0.00 H new ATOM 0 HG2 GLU W 27 1.112 -6.965 6.649 1.00 0.00 H new ATOM 0 HG3 GLU W 27 1.670 -5.328 6.363 1.00 0.00 H new ATOM 424 N SER W 28 1.515 -2.821 6.916 1.00 0.00 N ATOM 425 CA SER W 28 2.281 -1.993 6.007 1.00 0.00 C ATOM 426 C SER W 28 3.359 -2.798 5.294 1.00 0.00 C ATOM 427 O SER W 28 3.914 -3.745 5.856 1.00 0.00 O ATOM 428 CB SER W 28 2.906 -0.821 6.744 1.00 0.00 C ATOM 429 OG SER W 28 3.768 -1.275 7.780 1.00 0.00 O ATOM 0 H SER W 28 2.037 -3.195 7.708 1.00 0.00 H new ATOM 0 HA SER W 28 1.592 -1.609 5.255 1.00 0.00 H new ATOM 0 HB2 SER W 28 3.467 -0.203 6.043 1.00 0.00 H new ATOM 0 HB3 SER W 28 2.122 -0.192 7.167 1.00 0.00 H new ATOM 0 HG SER W 28 4.035 -0.516 8.340 1.00 0.00 H new ATOM 435 N THR W 29 3.648 -2.422 4.062 1.00 0.00 N ATOM 436 CA THR W 29 4.815 -2.918 3.377 1.00 0.00 C ATOM 437 C THR W 29 5.375 -1.793 2.513 1.00 0.00 C ATOM 438 O THR W 29 4.809 -0.703 2.466 1.00 0.00 O ATOM 439 CB THR W 29 4.526 -4.219 2.568 1.00 0.00 C ATOM 440 OG1 THR W 29 5.686 -4.632 1.834 1.00 0.00 O ATOM 441 CG2 THR W 29 3.339 -4.066 1.620 1.00 0.00 C ATOM 0 H THR W 29 3.083 -1.770 3.517 1.00 0.00 H new ATOM 0 HA THR W 29 5.567 -3.214 4.108 1.00 0.00 H new ATOM 0 HB THR W 29 4.268 -4.987 3.297 1.00 0.00 H new ATOM 0 HG1 THR W 29 5.568 -4.414 0.886 1.00 0.00 H new ATOM 0 HG21 THR W 29 3.181 -5.000 1.081 1.00 0.00 H new ATOM 0 HG22 THR W 29 2.445 -3.822 2.193 1.00 0.00 H new ATOM 0 HG23 THR W 29 3.543 -3.266 0.908 1.00 0.00 H new ATOM 449 N TRP W 30 6.499 -2.019 1.892 1.00 0.00 N ATOM 450 CA TRP W 30 7.149 -0.979 1.123 1.00 0.00 C ATOM 451 C TRP W 30 7.085 -1.266 -0.372 1.00 0.00 C ATOM 452 O TRP W 30 6.596 -0.449 -1.138 1.00 0.00 O ATOM 453 CB TRP W 30 8.573 -0.827 1.603 1.00 0.00 C ATOM 454 CG TRP W 30 8.740 0.229 2.667 1.00 0.00 C ATOM 455 CD1 TRP W 30 8.448 0.157 4.015 1.00 0.00 C ATOM 456 CD2 TRP W 30 9.236 1.543 2.449 1.00 0.00 C ATOM 457 NE1 TRP W 30 8.835 1.318 4.633 1.00 0.00 N ATOM 458 CE2 TRP W 30 9.309 2.186 3.693 1.00 0.00 C ATOM 459 CE3 TRP W 30 9.651 2.224 1.314 1.00 0.00 C ATOM 460 CZ2 TRP W 30 9.791 3.482 3.833 1.00 0.00 C ATOM 461 CZ3 TRP W 30 10.117 3.517 1.443 1.00 0.00 C ATOM 462 CH2 TRP W 30 10.189 4.133 2.702 1.00 0.00 C ATOM 0 H TRP W 30 6.990 -2.913 1.900 1.00 0.00 H new ATOM 0 HA TRP W 30 6.622 -0.038 1.277 1.00 0.00 H new ATOM 0 HB2 TRP W 30 8.920 -1.783 1.994 1.00 0.00 H new ATOM 0 HB3 TRP W 30 9.210 -0.580 0.754 1.00 0.00 H new ATOM 0 HD1 TRP W 30 7.985 -0.686 4.507 1.00 0.00 H new ATOM 0 HE1 TRP W 30 8.778 1.503 5.634 1.00 0.00 H new ATOM 0 HE3 TRP W 30 9.610 1.750 0.344 1.00 0.00 H new ATOM 0 HZ2 TRP W 30 9.848 3.956 4.802 1.00 0.00 H new ATOM 0 HZ3 TRP W 30 10.430 4.061 0.564 1.00 0.00 H new ATOM 0 HH2 TRP W 30 10.567 5.142 2.777 1.00 0.00 H new ATOM 473 N GLU W 31 7.582 -2.409 -0.800 1.00 0.00 N ATOM 474 CA GLU W 31 7.451 -2.783 -2.197 1.00 0.00 C ATOM 475 C GLU W 31 6.386 -3.863 -2.354 1.00 0.00 C ATOM 476 O GLU W 31 5.689 -4.186 -1.391 1.00 0.00 O ATOM 477 CB GLU W 31 8.796 -3.210 -2.779 1.00 0.00 C ATOM 478 CG GLU W 31 9.377 -4.480 -2.191 1.00 0.00 C ATOM 479 CD GLU W 31 10.701 -4.836 -2.839 1.00 0.00 C ATOM 480 OE1 GLU W 31 10.705 -5.234 -4.026 1.00 0.00 O ATOM 481 OE2 GLU W 31 11.750 -4.683 -2.175 1.00 0.00 O ATOM 0 H GLU W 31 8.072 -3.085 -0.214 1.00 0.00 H new ATOM 0 HA GLU W 31 7.126 -1.912 -2.767 1.00 0.00 H new ATOM 0 HB2 GLU W 31 8.682 -3.345 -3.855 1.00 0.00 H new ATOM 0 HB3 GLU W 31 9.511 -2.400 -2.633 1.00 0.00 H new ATOM 0 HG2 GLU W 31 9.518 -4.354 -1.118 1.00 0.00 H new ATOM 0 HG3 GLU W 31 8.672 -5.300 -2.326 1.00 0.00 H new ATOM 488 N LYS W 32 6.269 -4.411 -3.561 1.00 0.00 N ATOM 489 CA LYS W 32 5.186 -5.337 -3.893 1.00 0.00 C ATOM 490 C LYS W 32 5.062 -6.485 -2.883 1.00 0.00 C ATOM 491 O LYS W 32 6.024 -7.212 -2.623 1.00 0.00 O ATOM 492 CB LYS W 32 5.380 -5.891 -5.305 1.00 0.00 C ATOM 493 CG LYS W 32 5.253 -4.829 -6.390 1.00 0.00 C ATOM 494 CD LYS W 32 5.270 -5.433 -7.784 1.00 0.00 C ATOM 495 CE LYS W 32 6.615 -6.049 -8.133 1.00 0.00 C ATOM 496 NZ LYS W 32 7.699 -5.035 -8.153 1.00 0.00 N ATOM 0 H LYS W 32 6.914 -4.229 -4.330 1.00 0.00 H new ATOM 0 HA LYS W 32 4.255 -4.772 -3.848 1.00 0.00 H new ATOM 0 HB2 LYS W 32 6.364 -6.356 -5.374 1.00 0.00 H new ATOM 0 HB3 LYS W 32 4.644 -6.675 -5.485 1.00 0.00 H new ATOM 0 HG2 LYS W 32 4.326 -4.274 -6.247 1.00 0.00 H new ATOM 0 HG3 LYS W 32 6.070 -4.114 -6.295 1.00 0.00 H new ATOM 0 HD2 LYS W 32 4.495 -6.196 -7.856 1.00 0.00 H new ATOM 0 HD3 LYS W 32 5.027 -4.661 -8.514 1.00 0.00 H new ATOM 0 HE2 LYS W 32 6.858 -6.826 -7.408 1.00 0.00 H new ATOM 0 HE3 LYS W 32 6.551 -6.532 -9.108 1.00 0.00 H new ATOM 0 HZ1 LYS W 32 8.545 -5.440 -8.603 1.00 0.00 H new ATOM 0 HZ2 LYS W 32 7.385 -4.202 -8.691 1.00 0.00 H new ATOM 0 HZ3 LYS W 32 7.927 -4.752 -7.179 1.00 0.00 H new ATOM 627 N PRO P 105 -4.047 10.160 3.763 1.00 0.00 N ATOM 628 CA PRO P 105 -3.087 9.081 3.534 1.00 0.00 C ATOM 629 C PRO P 105 -2.577 8.519 4.865 1.00 0.00 C ATOM 630 O PRO P 105 -2.499 9.244 5.858 1.00 0.00 O ATOM 631 CB PRO P 105 -1.972 9.804 2.769 1.00 0.00 C ATOM 632 CG PRO P 105 -1.995 11.192 3.305 1.00 0.00 C ATOM 633 CD PRO P 105 -3.444 11.495 3.575 1.00 0.00 C ATOM 0 HA PRO P 105 -3.497 8.225 2.999 1.00 0.00 H new ATOM 0 HB2 PRO P 105 -1.005 9.330 2.935 1.00 0.00 H new ATOM 0 HB3 PRO P 105 -2.154 9.790 1.694 1.00 0.00 H new ATOM 0 HG2 PRO P 105 -1.401 11.271 4.216 1.00 0.00 H new ATOM 0 HG3 PRO P 105 -1.574 11.897 2.588 1.00 0.00 H new ATOM 0 HD2 PRO P 105 -3.565 12.118 4.461 1.00 0.00 H new ATOM 0 HD3 PRO P 105 -3.904 12.030 2.744 1.00 0.00 H new ATOM 641 N PRO P 106 -2.240 7.222 4.919 1.00 0.00 N ATOM 642 CA PRO P 106 -1.649 6.612 6.091 1.00 0.00 C ATOM 643 C PRO P 106 -0.179 6.978 6.148 1.00 0.00 C ATOM 644 O PRO P 106 0.421 7.223 5.102 1.00 0.00 O ATOM 645 CB PRO P 106 -1.876 5.114 5.903 1.00 0.00 C ATOM 646 CG PRO P 106 -2.001 4.903 4.434 1.00 0.00 C ATOM 647 CD PRO P 106 -2.265 6.256 3.795 1.00 0.00 C ATOM 0 HA PRO P 106 -2.083 6.947 7.033 1.00 0.00 H new ATOM 0 HB2 PRO P 106 -1.045 4.538 6.311 1.00 0.00 H new ATOM 0 HB3 PRO P 106 -2.776 4.787 6.423 1.00 0.00 H new ATOM 0 HG2 PRO P 106 -1.089 4.461 4.032 1.00 0.00 H new ATOM 0 HG3 PRO P 106 -2.814 4.211 4.215 1.00 0.00 H new ATOM 0 HD2 PRO P 106 -1.505 6.496 3.051 1.00 0.00 H new ATOM 0 HD3 PRO P 106 -3.228 6.270 3.284 1.00 0.00 H new ATOM 655 N PRO P 107 0.441 7.088 7.314 1.00 0.00 N ATOM 656 CA PRO P 107 1.836 7.459 7.337 1.00 0.00 C ATOM 657 C PRO P 107 2.697 6.260 6.976 1.00 0.00 C ATOM 658 O PRO P 107 2.329 5.109 7.214 1.00 0.00 O ATOM 659 CB PRO P 107 2.058 7.870 8.794 1.00 0.00 C ATOM 660 CG PRO P 107 1.052 7.082 9.570 1.00 0.00 C ATOM 661 CD PRO P 107 -0.135 6.900 8.659 1.00 0.00 C ATOM 0 HA PRO P 107 2.094 8.247 6.629 1.00 0.00 H new ATOM 0 HB2 PRO P 107 3.074 7.644 9.119 1.00 0.00 H new ATOM 0 HB3 PRO P 107 1.911 8.942 8.930 1.00 0.00 H new ATOM 0 HG2 PRO P 107 1.462 6.118 9.872 1.00 0.00 H new ATOM 0 HG3 PRO P 107 0.766 7.607 10.482 1.00 0.00 H new ATOM 0 HD2 PRO P 107 -0.581 5.912 8.771 1.00 0.00 H new ATOM 0 HD3 PRO P 107 -0.918 7.629 8.867 1.00 0.00 H new ATOM 669 N LEU P 108 3.820 6.543 6.349 1.00 0.00 N ATOM 670 CA LEU P 108 4.674 5.508 5.809 1.00 0.00 C ATOM 671 C LEU P 108 5.483 4.868 6.929 1.00 0.00 C ATOM 672 O LEU P 108 5.806 5.535 7.916 1.00 0.00 O ATOM 673 CB LEU P 108 5.552 6.127 4.700 1.00 0.00 C ATOM 674 CG LEU P 108 6.931 5.523 4.455 1.00 0.00 C ATOM 675 CD1 LEU P 108 6.824 4.347 3.512 1.00 0.00 C ATOM 676 CD2 LEU P 108 7.857 6.580 3.882 1.00 0.00 C ATOM 0 H LEU P 108 4.164 7.492 6.200 1.00 0.00 H new ATOM 0 HA LEU P 108 4.088 4.707 5.359 1.00 0.00 H new ATOM 0 HB2 LEU P 108 4.994 6.075 3.765 1.00 0.00 H new ATOM 0 HB3 LEU P 108 5.687 7.183 4.932 1.00 0.00 H new ATOM 0 HG LEU P 108 7.341 5.169 5.401 1.00 0.00 H new ATOM 0 HD11 LEU P 108 7.814 3.924 3.344 1.00 0.00 H new ATOM 0 HD12 LEU P 108 6.174 3.588 3.949 1.00 0.00 H new ATOM 0 HD13 LEU P 108 6.406 4.679 2.562 1.00 0.00 H new ATOM 0 HD21 LEU P 108 8.841 6.146 3.708 1.00 0.00 H new ATOM 0 HD22 LEU P 108 7.451 6.947 2.940 1.00 0.00 H new ATOM 0 HD23 LEU P 108 7.945 7.407 4.586 1.00 0.00 H new ATOM 688 N PRO P 109 5.817 3.569 6.799 1.00 0.00 N ATOM 689 CA PRO P 109 6.621 2.890 7.814 1.00 0.00 C ATOM 690 C PRO P 109 8.098 3.256 7.697 1.00 0.00 C ATOM 691 O PRO P 109 8.719 3.060 6.656 1.00 0.00 O ATOM 692 CB PRO P 109 6.446 1.391 7.504 1.00 0.00 C ATOM 693 CG PRO P 109 5.515 1.278 6.330 1.00 0.00 C ATOM 694 CD PRO P 109 5.291 2.648 5.773 1.00 0.00 C ATOM 0 HA PRO P 109 6.306 3.168 8.820 1.00 0.00 H new ATOM 0 HB2 PRO P 109 7.408 0.932 7.276 1.00 0.00 H new ATOM 0 HB3 PRO P 109 6.039 0.866 8.368 1.00 0.00 H new ATOM 0 HG2 PRO P 109 5.941 0.624 5.569 1.00 0.00 H new ATOM 0 HG3 PRO P 109 4.568 0.834 6.638 1.00 0.00 H new ATOM 0 HD2 PRO P 109 5.810 2.777 4.823 1.00 0.00 H new ATOM 0 HD3 PRO P 109 4.233 2.829 5.585 1.00 0.00 H new ATOM 702 N PRO P 110 8.653 3.833 8.786 1.00 0.00 N ATOM 703 CA PRO P 110 10.017 4.374 8.828 1.00 0.00 C ATOM 704 C PRO P 110 11.060 3.424 8.255 1.00 0.00 C ATOM 705 O PRO P 110 11.213 2.307 8.788 1.00 0.00 O ATOM 706 CB PRO P 110 10.281 4.620 10.324 1.00 0.00 C ATOM 707 CG PRO P 110 9.133 4.001 11.046 1.00 0.00 C ATOM 708 CD PRO P 110 7.984 4.003 10.081 1.00 0.00 C ATOM 709 OXT PRO P 110 11.743 3.816 7.284 1.00 0.00 O ATOM 0 HA PRO P 110 10.095 5.272 8.216 1.00 0.00 H new ATOM 0 HB2 PRO P 110 11.225 4.172 10.633 1.00 0.00 H new ATOM 0 HB3 PRO P 110 10.349 5.686 10.539 1.00 0.00 H new ATOM 0 HG2 PRO P 110 9.374 2.986 11.363 1.00 0.00 H new ATOM 0 HG3 PRO P 110 8.888 4.566 11.945 1.00 0.00 H new ATOM 0 HD2 PRO P 110 7.283 3.194 10.284 1.00 0.00 H new ATOM 0 HD3 PRO P 110 7.418 4.934 10.126 1.00 0.00 H new