USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 245 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 : A 12 MET CE :methyl -143:sc= -0.537 (180deg=-0.975) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0256 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -4.73! C(o=-4.7!,f=-14!) USER MOD Single : A 25 GLN :FLIP amide:sc= -0.274 F(o=-0.96,f=-0.27) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 3.937 -3.411 8.350 1.00 0.00 N ATOM 33 CA ASP A 3 4.930 -2.679 7.515 1.00 0.00 C ATOM 34 C ASP A 3 5.843 -3.695 6.829 1.00 0.00 C ATOM 35 O ASP A 3 6.314 -3.479 5.730 1.00 0.00 O ATOM 36 CB ASP A 3 5.764 -1.752 8.401 1.00 0.00 C ATOM 37 CG ASP A 3 4.855 -0.690 9.023 1.00 0.00 C ATOM 38 OD1 ASP A 3 3.757 -0.512 8.524 1.00 0.00 O ATOM 39 OD2 ASP A 3 5.273 -0.074 9.990 1.00 0.00 O ATOM 0 HA ASP A 3 4.413 -2.081 6.764 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.258 -2.327 9.184 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.548 -1.276 7.812 1.00 0.00 H new ATOM 44 N GLU A 4 6.089 -4.807 7.467 1.00 0.00 N ATOM 45 CA GLU A 4 6.959 -5.844 6.846 1.00 0.00 C ATOM 46 C GLU A 4 6.200 -6.504 5.695 1.00 0.00 C ATOM 47 O GLU A 4 6.677 -6.571 4.580 1.00 0.00 O ATOM 48 CB GLU A 4 7.318 -6.903 7.891 1.00 0.00 C ATOM 49 CG GLU A 4 8.448 -7.786 7.357 1.00 0.00 C ATOM 50 CD GLU A 4 8.730 -8.912 8.353 1.00 0.00 C ATOM 51 OE1 GLU A 4 8.090 -8.932 9.391 1.00 0.00 O ATOM 52 OE2 GLU A 4 9.583 -9.733 8.061 1.00 0.00 O ATOM 0 H GLU A 4 5.725 -5.041 8.391 1.00 0.00 H new ATOM 0 HA GLU A 4 7.873 -5.382 6.472 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.626 -6.423 8.820 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.444 -7.512 8.122 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.171 -8.203 6.389 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.347 -7.190 7.202 1.00 0.00 H new ATOM 59 N ASP A 5 5.017 -6.985 5.958 1.00 0.00 N ATOM 60 CA ASP A 5 4.220 -7.636 4.882 1.00 0.00 C ATOM 61 C ASP A 5 3.768 -6.575 3.877 1.00 0.00 C ATOM 62 O ASP A 5 3.817 -6.775 2.680 1.00 0.00 O ATOM 63 CB ASP A 5 2.991 -8.312 5.494 1.00 0.00 C ATOM 64 CG ASP A 5 2.416 -9.325 4.502 1.00 0.00 C ATOM 65 OD1 ASP A 5 2.992 -9.474 3.437 1.00 0.00 O ATOM 66 OD2 ASP A 5 1.411 -9.936 4.825 1.00 0.00 O ATOM 0 H ASP A 5 4.567 -6.955 6.873 1.00 0.00 H new ATOM 0 HA ASP A 5 4.831 -8.384 4.377 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.263 -8.812 6.423 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.238 -7.564 5.743 1.00 0.00 H new ATOM 71 N PHE A 6 3.329 -5.445 4.359 1.00 0.00 N ATOM 72 CA PHE A 6 2.881 -4.361 3.439 1.00 0.00 C ATOM 73 C PHE A 6 3.980 -4.061 2.415 1.00 0.00 C ATOM 74 O PHE A 6 3.774 -4.160 1.223 1.00 0.00 O ATOM 75 CB PHE A 6 2.591 -3.098 4.252 1.00 0.00 C ATOM 76 CG PHE A 6 2.211 -1.973 3.318 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.208 -1.203 2.707 1.00 0.00 C ATOM 78 CD2 PHE A 6 0.861 -1.699 3.065 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.855 -0.159 1.843 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.509 -0.657 2.201 1.00 0.00 C ATOM 81 CZ PHE A 6 1.507 0.113 1.590 1.00 0.00 C ATOM 0 H PHE A 6 3.261 -5.225 5.353 1.00 0.00 H new ATOM 0 HA PHE A 6 1.980 -4.681 2.917 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.783 -3.286 4.960 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.468 -2.819 4.836 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.249 -1.414 2.902 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.092 -2.292 3.537 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.624 0.436 1.372 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.532 -0.446 2.005 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.235 0.918 0.923 1.00 0.00 H new ATOM 91 N ARG A 7 5.142 -3.687 2.874 1.00 0.00 N ATOM 92 CA ARG A 7 6.248 -3.356 1.932 1.00 0.00 C ATOM 93 C ARG A 7 6.417 -4.482 0.907 1.00 0.00 C ATOM 94 O ARG A 7 6.715 -4.244 -0.247 1.00 0.00 O ATOM 95 CB ARG A 7 7.549 -3.182 2.721 1.00 0.00 C ATOM 96 CG ARG A 7 8.647 -2.665 1.790 1.00 0.00 C ATOM 97 CD ARG A 7 9.948 -2.504 2.577 1.00 0.00 C ATOM 98 NE ARG A 7 10.558 -1.182 2.259 1.00 0.00 N ATOM 99 CZ ARG A 7 10.743 -0.827 1.018 1.00 0.00 C ATOM 100 NH1 ARG A 7 10.391 -1.628 0.051 1.00 0.00 N ATOM 101 NH2 ARG A 7 11.281 0.329 0.745 1.00 0.00 N ATOM 0 H ARG A 7 5.374 -3.596 3.863 1.00 0.00 H new ATOM 0 HA ARG A 7 6.009 -2.431 1.407 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.397 -2.483 3.544 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.849 -4.133 3.161 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.794 -3.359 0.962 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.351 -1.710 1.356 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.751 -2.578 3.646 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.641 -3.307 2.324 1.00 0.00 H new ATOM 0 HE ARG A 7 10.832 -0.553 3.014 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.971 -2.532 0.265 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.536 -1.350 -0.920 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.557 0.955 1.502 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.426 0.608 -0.225 1.00 0.00 H new ATOM 115 N ALA A 8 6.240 -5.706 1.320 1.00 0.00 N ATOM 116 CA ALA A 8 6.387 -6.846 0.371 1.00 0.00 C ATOM 117 C ALA A 8 5.248 -6.835 -0.655 1.00 0.00 C ATOM 118 O ALA A 8 5.399 -7.305 -1.764 1.00 0.00 O ATOM 119 CB ALA A 8 6.340 -8.160 1.154 1.00 0.00 C ATOM 0 H ALA A 8 5.999 -5.967 2.276 1.00 0.00 H new ATOM 0 HA ALA A 8 7.339 -6.751 -0.152 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.447 -8.998 0.465 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.153 -8.180 1.880 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.386 -8.239 1.676 1.00 0.00 H new ATOM 125 N VAL A 9 4.103 -6.328 -0.288 1.00 0.00 N ATOM 126 CA VAL A 9 2.953 -6.317 -1.240 1.00 0.00 C ATOM 127 C VAL A 9 3.168 -5.291 -2.359 1.00 0.00 C ATOM 128 O VAL A 9 2.999 -5.595 -3.523 1.00 0.00 O ATOM 129 CB VAL A 9 1.670 -5.972 -0.483 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.519 -5.819 -1.479 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.341 -7.094 0.504 1.00 0.00 C ATOM 0 H VAL A 9 3.913 -5.921 0.628 1.00 0.00 H new ATOM 0 HA VAL A 9 2.873 -7.307 -1.689 1.00 0.00 H new ATOM 0 HB VAL A 9 1.810 -5.038 0.062 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.397 -5.573 -0.942 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.752 -5.021 -2.184 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.381 -6.754 -2.022 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.426 -6.848 1.043 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.201 -8.028 -0.040 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.161 -7.207 1.213 1.00 0.00 H new ATOM 161 N GLY A 11 6.039 -3.327 -2.499 1.00 0.00 N ATOM 162 CA GLY A 11 7.501 -3.130 -2.706 1.00 0.00 C ATOM 163 C GLY A 11 7.906 -1.730 -2.241 1.00 0.00 C ATOM 164 O GLY A 11 8.886 -1.175 -2.696 1.00 0.00 O ATOM 0 HA2 GLY A 11 8.061 -3.883 -2.152 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.749 -3.259 -3.759 1.00 0.00 H new ATOM 168 N MET A 12 7.163 -1.156 -1.336 1.00 0.00 N ATOM 169 CA MET A 12 7.510 0.208 -0.845 1.00 0.00 C ATOM 170 C MET A 12 6.871 0.433 0.526 1.00 0.00 C ATOM 171 O MET A 12 5.866 -0.163 0.860 1.00 0.00 O ATOM 172 CB MET A 12 6.990 1.257 -1.832 1.00 0.00 C ATOM 173 CG MET A 12 5.462 1.294 -1.777 1.00 0.00 C ATOM 174 SD MET A 12 4.804 1.608 -3.434 1.00 0.00 S ATOM 175 CE MET A 12 5.361 3.325 -3.578 1.00 0.00 C ATOM 0 H MET A 12 6.332 -1.571 -0.915 1.00 0.00 H new ATOM 0 HA MET A 12 8.593 0.299 -0.760 1.00 0.00 H new ATOM 0 HB2 MET A 12 7.397 2.237 -1.586 1.00 0.00 H new ATOM 0 HB3 MET A 12 7.323 1.018 -2.842 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.078 0.348 -1.395 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.131 2.072 -1.090 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.608 3.909 -4.108 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.511 3.744 -2.583 1.00 0.00 H new ATOM 0 HE3 MET A 12 6.300 3.358 -4.130 1.00 0.00 H new ATOM 185 N THR A 13 7.448 1.289 1.326 1.00 0.00 N ATOM 186 CA THR A 13 6.878 1.548 2.679 1.00 0.00 C ATOM 187 C THR A 13 5.557 2.306 2.543 1.00 0.00 C ATOM 188 O THR A 13 5.321 2.989 1.567 1.00 0.00 O ATOM 189 CB THR A 13 7.862 2.390 3.492 1.00 0.00 C ATOM 190 OG1 THR A 13 8.408 3.405 2.662 1.00 0.00 O ATOM 191 CG2 THR A 13 8.987 1.500 4.022 1.00 0.00 C ATOM 0 H THR A 13 8.289 1.820 1.101 1.00 0.00 H new ATOM 0 HA THR A 13 6.702 0.599 3.185 1.00 0.00 H new ATOM 0 HB THR A 13 7.341 2.847 4.333 1.00 0.00 H new ATOM 0 HG1 THR A 13 9.038 3.948 3.180 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.686 2.103 4.601 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.566 0.722 4.659 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.512 1.040 3.185 1.00 0.00 H new ATOM 199 N ARG A 14 4.695 2.196 3.517 1.00 0.00 N ATOM 200 CA ARG A 14 3.393 2.918 3.444 1.00 0.00 C ATOM 201 C ARG A 14 3.647 4.408 3.203 1.00 0.00 C ATOM 202 O ARG A 14 2.839 5.096 2.612 1.00 0.00 O ATOM 203 CB ARG A 14 2.630 2.737 4.760 1.00 0.00 C ATOM 204 CG ARG A 14 2.300 1.255 4.965 1.00 0.00 C ATOM 205 CD ARG A 14 1.256 1.117 6.079 1.00 0.00 C ATOM 206 NE ARG A 14 -0.059 1.609 5.574 1.00 0.00 N ATOM 207 CZ ARG A 14 -1.154 1.377 6.250 1.00 0.00 C ATOM 208 NH1 ARG A 14 -1.110 0.688 7.359 1.00 0.00 N ATOM 209 NH2 ARG A 14 -2.296 1.841 5.819 1.00 0.00 N ATOM 0 H ARG A 14 4.836 1.638 4.359 1.00 0.00 H new ATOM 0 HA ARG A 14 2.801 2.512 2.623 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.229 3.105 5.593 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.712 3.325 4.744 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.919 0.824 4.039 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.203 0.703 5.226 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.174 0.076 6.392 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.561 1.690 6.955 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.104 2.129 4.697 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.219 0.328 7.701 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.967 0.510 7.883 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.333 2.384 4.956 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.151 1.661 6.345 1.00 0.00 H new ATOM 223 N SER A 15 4.766 4.914 3.651 1.00 0.00 N ATOM 224 CA SER A 15 5.053 6.364 3.452 1.00 0.00 C ATOM 225 C SER A 15 5.101 6.658 1.953 1.00 0.00 C ATOM 226 O SER A 15 4.531 7.621 1.479 1.00 0.00 O ATOM 227 CB SER A 15 6.397 6.720 4.088 1.00 0.00 C ATOM 228 OG SER A 15 6.389 6.322 5.453 1.00 0.00 O ATOM 0 H SER A 15 5.489 4.389 4.143 1.00 0.00 H new ATOM 0 HA SER A 15 4.271 6.960 3.922 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.208 6.222 3.556 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.577 7.792 4.011 1.00 0.00 H new ATOM 0 HG SER A 15 7.250 6.547 5.864 1.00 0.00 H new ATOM 234 N ALA A 16 5.771 5.830 1.201 1.00 0.00 N ATOM 235 CA ALA A 16 5.857 6.057 -0.267 1.00 0.00 C ATOM 236 C ALA A 16 4.514 5.700 -0.905 1.00 0.00 C ATOM 237 O ALA A 16 4.004 6.414 -1.746 1.00 0.00 O ATOM 238 CB ALA A 16 6.956 5.172 -0.856 1.00 0.00 C ATOM 0 H ALA A 16 6.264 5.004 1.541 1.00 0.00 H new ATOM 0 HA ALA A 16 6.092 7.102 -0.467 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.019 5.338 -1.931 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.911 5.421 -0.393 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.722 4.125 -0.664 1.00 0.00 H new ATOM 244 N PHE A 17 3.934 4.599 -0.509 1.00 0.00 N ATOM 245 CA PHE A 17 2.624 4.195 -1.090 1.00 0.00 C ATOM 246 C PHE A 17 1.609 5.319 -0.872 1.00 0.00 C ATOM 247 O PHE A 17 0.734 5.545 -1.684 1.00 0.00 O ATOM 248 CB PHE A 17 2.130 2.919 -0.404 1.00 0.00 C ATOM 249 CG PHE A 17 0.969 2.346 -1.182 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.187 1.760 -2.435 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.325 2.397 -0.649 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.112 1.229 -3.156 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.400 1.865 -1.371 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.182 1.280 -2.624 1.00 0.00 C ATOM 0 H PHE A 17 4.312 3.962 0.192 1.00 0.00 H new ATOM 0 HA PHE A 17 2.740 4.007 -2.158 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.937 2.189 -0.345 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.823 3.139 0.619 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.185 1.718 -2.845 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.494 2.846 0.318 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.280 0.780 -4.123 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.398 1.906 -0.961 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.011 0.868 -3.180 1.00 0.00 H new ATOM 264 N ALA A 18 1.722 6.029 0.217 1.00 0.00 N ATOM 265 CA ALA A 18 0.766 7.140 0.484 1.00 0.00 C ATOM 266 C ALA A 18 0.917 8.207 -0.604 1.00 0.00 C ATOM 267 O ALA A 18 0.222 9.202 -0.612 1.00 0.00 O ATOM 268 CB ALA A 18 1.076 7.759 1.849 1.00 0.00 C ATOM 0 H ALA A 18 2.435 5.888 0.933 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.254 6.755 0.482 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.378 8.572 2.047 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.977 6.999 2.624 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.095 8.147 1.850 1.00 0.00 H new ATOM 274 N ASN A 19 1.828 8.007 -1.517 1.00 0.00 N ATOM 275 CA ASN A 19 2.035 9.008 -2.603 1.00 0.00 C ATOM 276 C ASN A 19 0.881 8.942 -3.612 1.00 0.00 C ATOM 277 O ASN A 19 0.599 9.899 -4.305 1.00 0.00 O ATOM 278 CB ASN A 19 3.352 8.702 -3.323 1.00 0.00 C ATOM 279 CG ASN A 19 3.230 7.369 -4.064 1.00 0.00 C ATOM 280 OD1 ASN A 19 2.592 6.452 -3.588 1.00 0.00 O ATOM 281 ND2 ASN A 19 3.821 7.222 -5.218 1.00 0.00 N ATOM 0 H ASN A 19 2.439 7.192 -1.558 1.00 0.00 H new ATOM 0 HA ASN A 19 2.069 10.006 -2.167 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.589 9.501 -4.026 1.00 0.00 H new ATOM 0 HB3 ASN A 19 4.170 8.657 -2.604 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.747 6.337 -5.720 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.357 7.992 -5.618 1.00 0.00 H new ATOM 288 N LEU A 20 0.219 7.820 -3.707 1.00 0.00 N ATOM 289 CA LEU A 20 -0.922 7.696 -4.668 1.00 0.00 C ATOM 290 C LEU A 20 -2.160 8.404 -4.105 1.00 0.00 C ATOM 291 O LEU A 20 -2.313 8.533 -2.909 1.00 0.00 O ATOM 292 CB LEU A 20 -1.246 6.215 -4.874 1.00 0.00 C ATOM 293 CG LEU A 20 0.049 5.409 -4.965 1.00 0.00 C ATOM 294 CD1 LEU A 20 -0.288 3.940 -5.230 1.00 0.00 C ATOM 295 CD2 LEU A 20 0.909 5.948 -6.111 1.00 0.00 C ATOM 0 H LEU A 20 0.417 6.981 -3.161 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.643 8.155 -5.616 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.856 5.849 -4.048 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.831 6.085 -5.784 1.00 0.00 H new ATOM 0 HG LEU A 20 0.599 5.496 -4.028 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.633 3.361 -5.296 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.901 3.555 -4.415 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.837 3.856 -6.168 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.832 5.372 -6.175 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.361 5.860 -7.049 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.147 6.996 -5.926 1.00 0.00 H new ATOM 307 N PRO A 21 -3.043 8.854 -4.962 1.00 0.00 N ATOM 308 CA PRO A 21 -4.297 9.541 -4.534 1.00 0.00 C ATOM 309 C PRO A 21 -4.984 8.816 -3.372 1.00 0.00 C ATOM 310 O PRO A 21 -5.073 7.605 -3.344 1.00 0.00 O ATOM 311 CB PRO A 21 -5.160 9.513 -5.795 1.00 0.00 C ATOM 312 CG PRO A 21 -4.177 9.587 -6.914 1.00 0.00 C ATOM 313 CD PRO A 21 -2.959 8.777 -6.453 1.00 0.00 C ATOM 0 HA PRO A 21 -4.114 10.548 -4.160 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.757 8.602 -5.849 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.856 10.352 -5.820 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.597 9.174 -7.831 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.902 10.620 -7.126 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.003 7.747 -6.806 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -2.028 9.202 -6.827 1.00 0.00 H new ATOM 321 N LEU A 22 -5.454 9.557 -2.407 1.00 0.00 N ATOM 322 CA LEU A 22 -6.108 8.935 -1.217 1.00 0.00 C ATOM 323 C LEU A 22 -7.206 7.954 -1.648 1.00 0.00 C ATOM 324 O LEU A 22 -7.321 6.870 -1.113 1.00 0.00 O ATOM 325 CB LEU A 22 -6.726 10.041 -0.357 1.00 0.00 C ATOM 326 CG LEU A 22 -7.302 9.436 0.924 1.00 0.00 C ATOM 327 CD1 LEU A 22 -6.165 8.878 1.784 1.00 0.00 C ATOM 328 CD2 LEU A 22 -8.044 10.522 1.707 1.00 0.00 C ATOM 0 H LEU A 22 -5.413 10.576 -2.390 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.358 8.385 -0.649 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.971 10.788 -0.111 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.511 10.553 -0.914 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.991 8.631 0.668 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.577 8.447 2.697 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.632 8.107 1.227 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.475 9.682 2.041 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.456 10.094 2.621 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.351 11.324 1.962 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.854 10.922 1.096 1.00 0.00 H new ATOM 340 N TRP A 23 -8.022 8.327 -2.593 1.00 0.00 N ATOM 341 CA TRP A 23 -9.119 7.416 -3.035 1.00 0.00 C ATOM 342 C TRP A 23 -8.547 6.232 -3.825 1.00 0.00 C ATOM 343 O TRP A 23 -9.013 5.116 -3.707 1.00 0.00 O ATOM 344 CB TRP A 23 -10.097 8.194 -3.918 1.00 0.00 C ATOM 345 CG TRP A 23 -9.432 8.544 -5.210 1.00 0.00 C ATOM 346 CD1 TRP A 23 -8.849 9.732 -5.488 1.00 0.00 C ATOM 347 CD2 TRP A 23 -9.274 7.722 -6.402 1.00 0.00 C ATOM 348 NE1 TRP A 23 -8.343 9.693 -6.774 1.00 0.00 N ATOM 349 CE2 TRP A 23 -8.579 8.474 -7.379 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.661 6.410 -6.728 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -8.279 7.943 -8.634 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -9.362 5.873 -7.990 1.00 0.00 C ATOM 353 CH2 TRP A 23 -8.671 6.638 -8.941 1.00 0.00 C ATOM 0 H TRP A 23 -7.979 9.222 -3.080 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.637 7.033 -2.156 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.989 7.596 -4.106 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.423 9.100 -3.407 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.788 10.574 -4.815 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.855 10.469 -7.221 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.192 5.811 -6.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.747 8.537 -9.363 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.666 4.865 -8.230 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.442 6.219 -9.910 1.00 0.00 H new ATOM 364 N ARG A 24 -7.556 6.467 -4.639 1.00 0.00 N ATOM 365 CA ARG A 24 -6.974 5.356 -5.450 1.00 0.00 C ATOM 366 C ARG A 24 -6.367 4.282 -4.541 1.00 0.00 C ATOM 367 O ARG A 24 -6.520 3.101 -4.781 1.00 0.00 O ATOM 368 CB ARG A 24 -5.882 5.910 -6.364 1.00 0.00 C ATOM 369 CG ARG A 24 -5.356 4.789 -7.262 1.00 0.00 C ATOM 370 CD ARG A 24 -4.349 5.360 -8.260 1.00 0.00 C ATOM 371 NE ARG A 24 -2.978 4.900 -7.905 1.00 0.00 N ATOM 372 CZ ARG A 24 -2.017 4.982 -8.783 1.00 0.00 C ATOM 373 NH1 ARG A 24 -2.266 5.433 -9.982 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.809 4.603 -8.466 1.00 0.00 N ATOM 0 H ARG A 24 -7.122 7.380 -4.779 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.770 4.908 -6.044 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.279 6.723 -6.972 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.069 6.325 -5.768 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.884 4.016 -6.656 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.182 4.317 -7.794 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.601 5.039 -9.271 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.392 6.449 -8.252 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.791 4.521 -6.977 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.212 5.721 -10.232 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.515 5.497 -10.669 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.616 4.243 -7.531 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.058 4.667 -9.153 1.00 0.00 H new ATOM 388 N GLN A 25 -5.665 4.674 -3.514 1.00 0.00 N ATOM 389 CA GLN A 25 -5.051 3.659 -2.608 1.00 0.00 C ATOM 390 C GLN A 25 -6.105 2.631 -2.188 1.00 0.00 C ATOM 391 O GLN A 25 -5.842 1.446 -2.145 1.00 0.00 O ATOM 392 CB GLN A 25 -4.473 4.351 -1.374 1.00 0.00 C ATOM 393 CG GLN A 25 -3.282 5.223 -1.790 1.00 0.00 C ATOM 394 CD GLN A 25 -2.699 5.910 -0.554 1.00 0.00 C ATOM 395 OE1 GLN A 25 -2.061 5.195 0.331 1.00 0.00 O flip ATOM 396 NE2 GLN A 25 -2.826 7.108 -0.392 1.00 0.00 N flip ATOM 0 H GLN A 25 -5.490 5.647 -3.263 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.248 3.145 -3.136 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.237 4.964 -0.896 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.156 3.608 -0.642 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.520 4.611 -2.273 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.600 5.969 -2.518 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.325 7.666 -1.085 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.433 7.555 0.437 1.00 0.00 H new ATOM 405 N GLN A 26 -7.301 3.063 -1.887 1.00 0.00 N ATOM 406 CA GLN A 26 -8.361 2.085 -1.505 1.00 0.00 C ATOM 407 C GLN A 26 -8.639 1.179 -2.704 1.00 0.00 C ATOM 408 O GLN A 26 -8.872 -0.006 -2.567 1.00 0.00 O ATOM 409 CB GLN A 26 -9.644 2.823 -1.118 1.00 0.00 C ATOM 410 CG GLN A 26 -9.395 3.666 0.133 1.00 0.00 C ATOM 411 CD GLN A 26 -10.667 4.442 0.492 1.00 0.00 C ATOM 412 OE1 GLN A 26 -11.508 4.676 -0.354 1.00 0.00 O ATOM 413 NE2 GLN A 26 -10.842 4.852 1.718 1.00 0.00 N ATOM 0 H GLN A 26 -7.588 4.042 -1.889 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.025 1.495 -0.652 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.970 3.461 -1.939 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.445 2.107 -0.933 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.102 3.024 0.964 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.571 4.358 -0.041 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.136 4.655 2.427 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.685 5.369 1.967 1.00 0.00 H new ATOM 422 N ASN A 27 -8.606 1.734 -3.884 1.00 0.00 N ATOM 423 CA ASN A 27 -8.850 0.920 -5.108 1.00 0.00 C ATOM 424 C ASN A 27 -7.765 -0.154 -5.231 1.00 0.00 C ATOM 425 O ASN A 27 -8.052 -1.324 -5.392 1.00 0.00 O ATOM 426 CB ASN A 27 -8.803 1.835 -6.336 1.00 0.00 C ATOM 427 CG ASN A 27 -9.277 1.066 -7.572 1.00 0.00 C ATOM 428 OD1 ASN A 27 -8.483 0.709 -8.420 1.00 0.00 O ATOM 429 ND2 ASN A 27 -10.546 0.794 -7.710 1.00 0.00 N ATOM 0 H ASN A 27 -8.419 2.722 -4.054 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.827 0.441 -5.043 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.435 2.708 -6.175 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.788 2.200 -6.490 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.872 0.282 -8.530 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.212 1.094 -6.998 1.00 0.00 H new ATOM 436 N LEU A 28 -6.521 0.237 -5.166 1.00 0.00 N ATOM 437 CA LEU A 28 -5.415 -0.758 -5.273 1.00 0.00 C ATOM 438 C LEU A 28 -5.365 -1.635 -4.018 1.00 0.00 C ATOM 439 O LEU A 28 -4.955 -2.778 -4.068 1.00 0.00 O ATOM 440 CB LEU A 28 -4.079 -0.021 -5.404 1.00 0.00 C ATOM 441 CG LEU A 28 -4.140 0.981 -6.557 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.756 1.600 -6.761 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.568 0.260 -7.838 1.00 0.00 C ATOM 0 H LEU A 28 -6.222 1.204 -5.043 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.593 -1.383 -6.148 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.849 0.498 -4.473 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.276 -0.737 -5.577 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.861 1.764 -6.323 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.795 2.315 -7.583 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.448 2.111 -5.849 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.038 0.815 -6.997 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.612 0.974 -8.660 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.846 -0.522 -8.074 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.552 -0.187 -7.693 1.00 0.00 H new ATOM 455 N ARG A 29 -5.753 -1.108 -2.889 1.00 0.00 N ATOM 456 CA ARG A 29 -5.707 -1.919 -1.638 1.00 0.00 C ATOM 457 C ARG A 29 -6.919 -2.852 -1.558 1.00 0.00 C ATOM 458 O ARG A 29 -6.794 -4.005 -1.197 1.00 0.00 O ATOM 459 CB ARG A 29 -5.689 -0.983 -0.428 1.00 0.00 C ATOM 460 CG ARG A 29 -4.305 -0.338 -0.311 1.00 0.00 C ATOM 461 CD ARG A 29 -4.264 0.574 0.916 1.00 0.00 C ATOM 462 NE ARG A 29 -5.292 1.643 0.768 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.645 2.360 1.800 1.00 0.00 C ATOM 464 NH1 ARG A 29 -5.099 2.142 2.967 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.545 3.294 1.665 1.00 0.00 N ATOM 0 H ARG A 29 -6.099 -0.155 -2.778 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.803 -2.528 -1.643 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.454 -0.214 -0.537 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.922 -1.539 0.480 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.539 -1.109 -0.229 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.083 0.236 -1.211 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.452 -0.005 1.820 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.274 1.017 1.021 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.721 1.815 -0.142 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.396 1.411 3.072 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.376 2.703 3.772 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.972 3.463 0.754 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.822 3.855 2.470 1.00 0.00 H new ATOM 479 N ARG A 30 -8.090 -2.379 -1.888 1.00 0.00 N ATOM 480 CA ARG A 30 -9.284 -3.271 -1.822 1.00 0.00 C ATOM 481 C ARG A 30 -9.129 -4.387 -2.858 1.00 0.00 C ATOM 482 O ARG A 30 -9.409 -5.538 -2.589 1.00 0.00 O ATOM 483 CB ARG A 30 -10.554 -2.465 -2.111 1.00 0.00 C ATOM 484 CG ARG A 30 -10.885 -1.589 -0.901 1.00 0.00 C ATOM 485 CD ARG A 30 -12.173 -0.810 -1.171 1.00 0.00 C ATOM 486 NE ARG A 30 -12.003 0.013 -2.402 1.00 0.00 N ATOM 487 CZ ARG A 30 -13.046 0.532 -2.991 1.00 0.00 C ATOM 488 NH1 ARG A 30 -14.240 0.327 -2.507 1.00 0.00 N ATOM 489 NH2 ARG A 30 -12.892 1.256 -4.065 1.00 0.00 N ATOM 0 H ARG A 30 -8.272 -1.424 -2.197 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.363 -3.704 -0.825 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.411 -1.844 -2.995 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.384 -3.138 -2.325 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.002 -2.208 -0.012 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -10.065 -0.899 -0.703 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.009 -1.499 -1.293 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.409 -0.169 -0.321 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.071 0.171 -2.785 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.360 -0.239 -1.667 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -15.054 0.733 -2.968 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.958 1.416 -4.443 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.705 1.663 -4.527 1.00 0.00 H new ATOM 503 N GLU A 31 -8.673 -4.058 -4.036 1.00 0.00 N ATOM 504 CA GLU A 31 -8.481 -5.104 -5.080 1.00 0.00 C ATOM 505 C GLU A 31 -7.417 -6.095 -4.606 1.00 0.00 C ATOM 506 O GLU A 31 -7.272 -7.174 -5.145 1.00 0.00 O ATOM 507 CB GLU A 31 -8.005 -4.447 -6.380 1.00 0.00 C ATOM 508 CG GLU A 31 -9.153 -3.661 -7.015 1.00 0.00 C ATOM 509 CD GLU A 31 -8.665 -3.002 -8.307 1.00 0.00 C ATOM 510 OE1 GLU A 31 -7.467 -3.015 -8.540 1.00 0.00 O ATOM 511 OE2 GLU A 31 -9.496 -2.496 -9.042 1.00 0.00 O ATOM 0 H GLU A 31 -8.425 -3.110 -4.320 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.424 -5.623 -5.254 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.166 -3.782 -6.176 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.647 -5.208 -7.073 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.990 -4.326 -7.227 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.516 -2.902 -6.322 1.00 0.00 H new ATOM 518 N ARG A 32 -6.658 -5.724 -3.611 1.00 0.00 N ATOM 519 CA ARG A 32 -5.583 -6.627 -3.109 1.00 0.00 C ATOM 520 C ARG A 32 -6.070 -7.417 -1.889 1.00 0.00 C ATOM 521 O ARG A 32 -5.388 -8.297 -1.404 1.00 0.00 O ATOM 522 CB ARG A 32 -4.365 -5.788 -2.721 1.00 0.00 C ATOM 523 CG ARG A 32 -3.097 -6.627 -2.880 1.00 0.00 C ATOM 524 CD ARG A 32 -2.529 -6.431 -4.286 1.00 0.00 C ATOM 525 NE ARG A 32 -3.371 -7.169 -5.268 1.00 0.00 N ATOM 526 CZ ARG A 32 -3.277 -6.899 -6.542 1.00 0.00 C ATOM 527 NH1 ARG A 32 -2.451 -5.976 -6.955 1.00 0.00 N ATOM 528 NH2 ARG A 32 -4.009 -7.551 -7.403 1.00 0.00 N ATOM 0 H ARG A 32 -6.736 -4.832 -3.123 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.316 -7.332 -3.896 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.307 -4.899 -3.349 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.460 -5.444 -1.691 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.358 -6.334 -2.134 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.321 -7.680 -2.710 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.505 -5.370 -4.536 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.501 -6.792 -4.328 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.021 -7.886 -4.945 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.879 -5.466 -6.282 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.378 -5.765 -7.950 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.655 -8.272 -7.081 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.935 -7.340 -8.398 1.00 0.00 H new ATOM 542 N GLY A 33 -7.236 -7.117 -1.387 1.00 0.00 N ATOM 543 CA GLY A 33 -7.744 -7.864 -0.199 1.00 0.00 C ATOM 544 C GLY A 33 -7.331 -7.142 1.087 1.00 0.00 C ATOM 545 O GLY A 33 -7.680 -7.550 2.177 1.00 0.00 O ATOM 0 H GLY A 33 -7.857 -6.391 -1.745 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.830 -7.946 -0.247 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.347 -8.879 -0.200 1.00 0.00 H new