USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 232 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 6 GLN : amide:sc= -0.0368 X(o=-0.037,f=-0.037) USER MOD Single : A 12 ASN : amide:sc= -0.0617 X(o=-0.062,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 70:sc= 0.218 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.0442 X(o=-0.044,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN :FLIP amide:sc= -0.129 F(o=-0.77,f=-0.13) USER MOD Single : A 32 ASN :FLIP amide:sc= -0.21 F(o=-1.6,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 63 N VAL A 5 4.282 3.163 2.957 1.00 0.00 N ATOM 64 CA VAL A 5 4.924 1.869 3.151 1.00 0.00 C ATOM 65 C VAL A 5 6.059 1.965 4.164 1.00 0.00 C ATOM 66 O VAL A 5 6.540 0.951 4.670 1.00 0.00 O ATOM 67 CB VAL A 5 5.480 1.314 1.826 1.00 0.00 C ATOM 68 CG1 VAL A 5 5.993 -0.106 2.015 1.00 0.00 C ATOM 69 CG2 VAL A 5 4.416 1.365 0.740 1.00 0.00 C ATOM 0 HA VAL A 5 4.159 1.190 3.529 1.00 0.00 H new ATOM 0 HB VAL A 5 6.317 1.938 1.513 1.00 0.00 H new ATOM 0 HG11 VAL A 5 6.382 -0.481 1.068 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.788 -0.109 2.761 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.177 -0.746 2.351 1.00 0.00 H new ATOM 0 HG21 VAL A 5 4.825 0.969 -0.189 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.558 0.765 1.043 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.101 2.397 0.587 1.00 0.00 H new ATOM 79 N GLN A 6 6.481 3.191 4.457 1.00 0.00 N ATOM 80 CA GLN A 6 7.560 3.419 5.411 1.00 0.00 C ATOM 81 C GLN A 6 7.160 2.955 6.807 1.00 0.00 C ATOM 82 O GLN A 6 7.937 2.300 7.502 1.00 0.00 O ATOM 83 CB GLN A 6 7.937 4.901 5.441 1.00 0.00 C ATOM 84 CG GLN A 6 8.024 5.535 4.062 1.00 0.00 C ATOM 85 CD GLN A 6 8.889 4.737 3.106 1.00 0.00 C ATOM 86 OE1 GLN A 6 10.079 4.537 3.348 1.00 0.00 O ATOM 87 NE2 GLN A 6 8.293 4.277 2.013 1.00 0.00 N ATOM 0 H GLN A 6 6.093 4.041 4.048 1.00 0.00 H new ATOM 0 HA GLN A 6 8.424 2.838 5.090 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.201 5.443 6.035 1.00 0.00 H new ATOM 0 HB3 GLN A 6 8.897 5.013 5.944 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.021 5.629 3.646 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.427 6.544 4.155 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.304 4.467 1.853 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.824 3.733 1.333 1.00 0.00 H new ATOM 96 N LEU A 7 5.943 3.300 7.213 1.00 0.00 N ATOM 97 CA LEU A 7 5.438 2.919 8.528 1.00 0.00 C ATOM 98 C LEU A 7 5.530 1.410 8.730 1.00 0.00 C ATOM 99 O LEU A 7 5.747 0.935 9.845 1.00 0.00 O ATOM 100 CB LEU A 7 3.989 3.379 8.692 1.00 0.00 C ATOM 101 CG LEU A 7 3.243 2.828 9.909 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.818 3.960 10.831 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.036 2.012 9.470 1.00 0.00 C ATOM 0 H LEU A 7 5.288 3.843 6.651 1.00 0.00 H new ATOM 0 HA LEU A 7 6.055 3.407 9.282 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.978 4.468 8.747 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.436 3.100 7.795 1.00 0.00 H new ATOM 0 HG LEU A 7 3.918 2.173 10.460 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.289 3.550 11.691 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.700 4.502 11.172 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.160 4.641 10.291 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.517 1.628 10.348 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.358 2.644 8.896 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.366 1.178 8.850 1.00 0.00 H new ATOM 115 N ALA A 8 5.367 0.661 7.644 1.00 0.00 N ATOM 116 CA ALA A 8 5.436 -0.794 7.702 1.00 0.00 C ATOM 117 C ALA A 8 6.712 -1.256 8.398 1.00 0.00 C ATOM 118 O ALA A 8 6.711 -2.256 9.116 1.00 0.00 O ATOM 119 CB ALA A 8 5.354 -1.382 6.301 1.00 0.00 C ATOM 0 H ALA A 8 5.186 1.038 6.714 1.00 0.00 H new ATOM 0 HA ALA A 8 4.586 -1.151 8.284 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.407 -2.469 6.359 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.412 -1.089 5.838 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.185 -1.010 5.701 1.00 0.00 H new ATOM 125 N ILE A 9 7.798 -0.522 8.180 1.00 0.00 N ATOM 126 CA ILE A 9 9.080 -0.857 8.786 1.00 0.00 C ATOM 127 C ILE A 9 9.035 -0.679 10.300 1.00 0.00 C ATOM 128 O ILE A 9 9.735 -1.372 11.039 1.00 0.00 O ATOM 129 CB ILE A 9 10.218 0.009 8.213 1.00 0.00 C ATOM 130 CG1 ILE A 9 10.290 -0.147 6.692 1.00 0.00 C ATOM 131 CG2 ILE A 9 11.545 -0.369 8.853 1.00 0.00 C ATOM 132 CD1 ILE A 9 11.242 0.823 6.029 1.00 0.00 C ATOM 0 H ILE A 9 7.815 0.309 7.588 1.00 0.00 H new ATOM 0 HA ILE A 9 9.276 -1.903 8.550 1.00 0.00 H new ATOM 0 HB ILE A 9 10.011 1.054 8.443 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.597 -1.165 6.454 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.293 -0.009 6.273 1.00 0.00 H new ATOM 0 HG21 ILE A 9 12.339 0.252 8.438 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.487 -0.212 9.930 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.761 -1.418 8.650 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.242 0.655 4.952 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.924 1.845 6.237 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.248 0.670 6.420 1.00 0.00 H new ATOM 144 N PHE A 10 8.206 0.254 10.756 1.00 0.00 N ATOM 145 CA PHE A 10 8.068 0.523 12.183 1.00 0.00 C ATOM 146 C PHE A 10 7.108 -0.468 12.833 1.00 0.00 C ATOM 147 O PHE A 10 7.228 -0.778 14.018 1.00 0.00 O ATOM 148 CB PHE A 10 7.572 1.953 12.408 1.00 0.00 C ATOM 149 CG PHE A 10 7.890 2.489 13.775 1.00 0.00 C ATOM 150 CD1 PHE A 10 9.147 3.000 14.058 1.00 0.00 C ATOM 151 CD2 PHE A 10 6.933 2.483 14.776 1.00 0.00 C ATOM 152 CE1 PHE A 10 9.442 3.495 15.314 1.00 0.00 C ATOM 153 CE2 PHE A 10 7.222 2.976 16.034 1.00 0.00 C ATOM 154 CZ PHE A 10 8.479 3.482 16.304 1.00 0.00 C ATOM 0 H PHE A 10 7.620 0.837 10.158 1.00 0.00 H new ATOM 0 HA PHE A 10 9.048 0.408 12.645 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.018 2.606 11.658 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.493 1.983 12.256 1.00 0.00 H new ATOM 0 HD1 PHE A 10 9.904 3.011 13.288 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.949 2.088 14.571 1.00 0.00 H new ATOM 0 HE1 PHE A 10 10.425 3.892 15.521 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.466 2.966 16.805 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.708 3.866 17.287 1.00 0.00 H new ATOM 164 N ALA A 11 6.156 -0.962 12.049 1.00 0.00 N ATOM 165 CA ALA A 11 5.176 -1.919 12.547 1.00 0.00 C ATOM 166 C ALA A 11 5.735 -3.338 12.527 1.00 0.00 C ATOM 167 O ALA A 11 5.533 -4.108 13.465 1.00 0.00 O ATOM 168 CB ALA A 11 3.898 -1.842 11.725 1.00 0.00 C ATOM 0 H ALA A 11 6.042 -0.715 11.066 1.00 0.00 H new ATOM 0 HA ALA A 11 4.946 -1.661 13.581 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.175 -2.562 12.108 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.481 -0.837 11.794 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.121 -2.071 10.683 1.00 0.00 H new ATOM 174 N ASN A 12 6.438 -3.677 11.451 1.00 0.00 N ATOM 175 CA ASN A 12 7.025 -5.004 11.308 1.00 0.00 C ATOM 176 C ASN A 12 8.079 -5.251 12.384 1.00 0.00 C ATOM 177 O ASN A 12 8.195 -6.357 12.910 1.00 0.00 O ATOM 178 CB ASN A 12 7.649 -5.163 9.921 1.00 0.00 C ATOM 179 CG ASN A 12 7.422 -6.544 9.338 1.00 0.00 C ATOM 180 OD1 ASN A 12 8.371 -7.289 9.091 1.00 0.00 O ATOM 181 ND2 ASN A 12 6.160 -6.893 9.117 1.00 0.00 N ATOM 0 H ASN A 12 6.615 -3.051 10.665 1.00 0.00 H new ATOM 0 HA ASN A 12 6.230 -5.740 11.427 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.229 -4.415 9.249 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.720 -4.970 9.983 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.945 -7.811 8.727 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.405 -6.243 9.337 1.00 0.00 H new ATOM 188 N MET A 13 8.843 -4.213 12.705 1.00 0.00 N ATOM 189 CA MET A 13 9.886 -4.316 13.719 1.00 0.00 C ATOM 190 C MET A 13 9.279 -4.430 15.113 1.00 0.00 C ATOM 191 O MET A 13 9.810 -5.129 15.978 1.00 0.00 O ATOM 192 CB MET A 13 10.814 -3.102 13.652 1.00 0.00 C ATOM 193 CG MET A 13 12.282 -3.448 13.846 1.00 0.00 C ATOM 194 SD MET A 13 12.653 -3.978 15.529 1.00 0.00 S ATOM 195 CE MET A 13 13.885 -5.242 15.222 1.00 0.00 C ATOM 0 H MET A 13 8.760 -3.291 12.278 1.00 0.00 H new ATOM 0 HA MET A 13 10.465 -5.218 13.519 1.00 0.00 H new ATOM 0 HB2 MET A 13 10.689 -2.612 12.686 1.00 0.00 H new ATOM 0 HB3 MET A 13 10.515 -2.383 14.415 1.00 0.00 H new ATOM 0 HG2 MET A 13 12.560 -4.240 13.150 1.00 0.00 H new ATOM 0 HG3 MET A 13 12.892 -2.579 13.600 1.00 0.00 H new ATOM 0 HE1 MET A 13 14.215 -5.667 16.170 1.00 0.00 H new ATOM 0 HE2 MET A 13 13.453 -6.028 14.603 1.00 0.00 H new ATOM 0 HE3 MET A 13 14.738 -4.801 14.706 1.00 0.00 H new ATOM 205 N LEU A 14 8.163 -3.741 15.327 1.00 0.00 N ATOM 206 CA LEU A 14 7.484 -3.765 16.617 1.00 0.00 C ATOM 207 C LEU A 14 7.041 -5.180 16.973 1.00 0.00 C ATOM 208 O LEU A 14 6.757 -5.480 18.132 1.00 0.00 O ATOM 209 CB LEU A 14 6.273 -2.830 16.596 1.00 0.00 C ATOM 210 CG LEU A 14 6.029 -2.019 17.869 1.00 0.00 C ATOM 211 CD1 LEU A 14 6.757 -0.686 17.801 1.00 0.00 C ATOM 212 CD2 LEU A 14 4.538 -1.804 18.086 1.00 0.00 C ATOM 0 H LEU A 14 7.709 -3.159 14.623 1.00 0.00 H new ATOM 0 HA LEU A 14 8.187 -3.422 17.376 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.390 -2.136 15.764 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.383 -3.425 16.392 1.00 0.00 H new ATOM 0 HG LEU A 14 6.422 -2.581 18.716 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.571 -0.123 18.716 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.827 -0.861 17.694 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.395 -0.117 16.945 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.383 -1.225 18.996 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.121 -1.263 17.236 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.041 -2.770 18.181 1.00 0.00 H new ATOM 224 N GLY A 15 6.987 -6.049 15.968 1.00 0.00 N ATOM 225 CA GLY A 15 6.581 -7.423 16.196 1.00 0.00 C ATOM 226 C GLY A 15 7.724 -8.403 16.021 1.00 0.00 C ATOM 227 O GLY A 15 7.816 -9.396 16.741 1.00 0.00 O ATOM 0 H GLY A 15 7.217 -5.825 15.000 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.178 -7.517 17.204 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.777 -7.680 15.506 1.00 0.00 H new ATOM 231 N VAL A 16 8.598 -8.124 15.059 1.00 0.00 N ATOM 232 CA VAL A 16 9.741 -8.988 14.791 1.00 0.00 C ATOM 233 C VAL A 16 10.519 -9.283 16.068 1.00 0.00 C ATOM 234 O VAL A 16 11.186 -10.312 16.178 1.00 0.00 O ATOM 235 CB VAL A 16 10.693 -8.356 13.758 1.00 0.00 C ATOM 236 CG1 VAL A 16 12.053 -9.035 13.798 1.00 0.00 C ATOM 237 CG2 VAL A 16 10.091 -8.432 12.363 1.00 0.00 C ATOM 0 H VAL A 16 8.536 -7.306 14.452 1.00 0.00 H new ATOM 0 HA VAL A 16 9.345 -9.920 14.387 1.00 0.00 H new ATOM 0 HB VAL A 16 10.831 -7.305 14.013 1.00 0.00 H new ATOM 0 HG11 VAL A 16 12.711 -8.575 13.061 1.00 0.00 H new ATOM 0 HG12 VAL A 16 12.486 -8.923 14.792 1.00 0.00 H new ATOM 0 HG13 VAL A 16 11.938 -10.095 13.570 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.777 -7.981 11.646 1.00 0.00 H new ATOM 0 HG22 VAL A 16 9.921 -9.475 12.096 1.00 0.00 H new ATOM 0 HG23 VAL A 16 9.143 -7.894 12.346 1.00 0.00 H new ATOM 247 N SER A 17 10.429 -8.373 17.033 1.00 0.00 N ATOM 248 CA SER A 17 11.127 -8.533 18.303 1.00 0.00 C ATOM 249 C SER A 17 10.538 -9.690 19.105 1.00 0.00 C ATOM 250 O SER A 17 11.248 -10.620 19.489 1.00 0.00 O ATOM 251 CB SER A 17 11.051 -7.241 19.118 1.00 0.00 C ATOM 252 OG SER A 17 11.524 -6.136 18.368 1.00 0.00 O ATOM 0 H SER A 17 9.879 -7.517 16.959 1.00 0.00 H new ATOM 0 HA SER A 17 12.172 -8.757 18.089 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.021 -7.061 19.425 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.642 -7.346 20.028 1.00 0.00 H new ATOM 0 HG SER A 17 10.888 -5.931 17.651 1.00 0.00 H new ATOM 258 N LEU A 18 9.234 -9.624 19.353 1.00 0.00 N ATOM 259 CA LEU A 18 8.547 -10.665 20.109 1.00 0.00 C ATOM 260 C LEU A 18 8.361 -11.921 19.263 1.00 0.00 C ATOM 261 O LEU A 18 8.006 -12.982 19.777 1.00 0.00 O ATOM 262 CB LEU A 18 7.188 -10.158 20.594 1.00 0.00 C ATOM 263 CG LEU A 18 7.127 -8.685 21.000 1.00 0.00 C ATOM 264 CD1 LEU A 18 5.740 -8.328 21.510 1.00 0.00 C ATOM 265 CD2 LEU A 18 8.180 -8.379 22.055 1.00 0.00 C ATOM 0 H LEU A 18 8.632 -8.861 19.042 1.00 0.00 H new ATOM 0 HA LEU A 18 9.163 -10.919 20.972 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.457 -10.327 19.804 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.881 -10.762 21.447 1.00 0.00 H new ATOM 0 HG LEU A 18 7.335 -8.077 20.120 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.716 -7.276 21.794 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.006 -8.508 20.725 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.502 -8.943 22.378 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.122 -7.326 22.332 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.003 -8.996 22.936 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.170 -8.595 21.654 1.00 0.00 H new ATOM 277 N PHE A 19 8.606 -11.793 17.963 1.00 0.00 N ATOM 278 CA PHE A 19 8.467 -12.918 17.045 1.00 0.00 C ATOM 279 C PHE A 19 9.780 -13.686 16.924 1.00 0.00 C ATOM 280 O PHE A 19 9.862 -14.859 17.292 1.00 0.00 O ATOM 281 CB PHE A 19 8.022 -12.426 15.666 1.00 0.00 C ATOM 282 CG PHE A 19 7.765 -13.536 14.688 1.00 0.00 C ATOM 283 CD1 PHE A 19 7.314 -14.772 15.125 1.00 0.00 C ATOM 284 CD2 PHE A 19 7.972 -13.344 13.332 1.00 0.00 C ATOM 285 CE1 PHE A 19 7.078 -15.795 14.227 1.00 0.00 C ATOM 286 CE2 PHE A 19 7.737 -14.364 12.429 1.00 0.00 C ATOM 287 CZ PHE A 19 7.288 -15.591 12.877 1.00 0.00 C ATOM 0 H PHE A 19 8.902 -10.922 17.522 1.00 0.00 H new ATOM 0 HA PHE A 19 7.708 -13.590 17.446 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.115 -11.832 15.776 1.00 0.00 H new ATOM 0 HB3 PHE A 19 8.788 -11.765 15.260 1.00 0.00 H new ATOM 0 HD1 PHE A 19 7.145 -14.937 16.179 1.00 0.00 H new ATOM 0 HD2 PHE A 19 8.321 -12.386 12.976 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.729 -16.754 14.580 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.904 -14.202 11.374 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.102 -16.389 12.174 1.00 0.00 H new ATOM 297 N LEU A 20 10.804 -13.018 16.405 1.00 0.00 N ATOM 298 CA LEU A 20 12.114 -13.637 16.234 1.00 0.00 C ATOM 299 C LEU A 20 12.589 -14.274 17.536 1.00 0.00 C ATOM 300 O LEU A 20 13.169 -15.360 17.533 1.00 0.00 O ATOM 301 CB LEU A 20 13.132 -12.599 15.759 1.00 0.00 C ATOM 302 CG LEU A 20 14.604 -12.960 15.963 1.00 0.00 C ATOM 303 CD1 LEU A 20 15.420 -12.585 14.736 1.00 0.00 C ATOM 304 CD2 LEU A 20 15.155 -12.272 17.203 1.00 0.00 C ATOM 0 H LEU A 20 10.753 -12.048 16.095 1.00 0.00 H new ATOM 0 HA LEU A 20 12.024 -14.419 15.480 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.967 -12.417 14.697 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.933 -11.661 16.278 1.00 0.00 H new ATOM 0 HG LEU A 20 14.677 -14.038 16.107 1.00 0.00 H new ATOM 0 HD11 LEU A 20 16.465 -12.849 14.899 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.041 -13.124 13.868 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.340 -11.512 14.560 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.203 -12.540 17.332 1.00 0.00 H new ATOM 0 HD22 LEU A 20 15.068 -11.192 17.088 1.00 0.00 H new ATOM 0 HD23 LEU A 20 14.588 -12.591 18.078 1.00 0.00 H new ATOM 316 N LEU A 21 12.339 -13.592 18.648 1.00 0.00 N ATOM 317 CA LEU A 21 12.739 -14.092 19.959 1.00 0.00 C ATOM 318 C LEU A 21 12.107 -15.451 20.239 1.00 0.00 C ATOM 319 O LEU A 21 12.788 -16.391 20.650 1.00 0.00 O ATOM 320 CB LEU A 21 12.340 -13.096 21.050 1.00 0.00 C ATOM 321 CG LEU A 21 13.420 -12.104 21.480 1.00 0.00 C ATOM 322 CD1 LEU A 21 14.028 -11.417 20.267 1.00 0.00 C ATOM 323 CD2 LEU A 21 12.846 -11.076 22.445 1.00 0.00 C ATOM 0 H LEU A 21 11.861 -12.691 18.668 1.00 0.00 H new ATOM 0 HA LEU A 21 13.823 -14.209 19.961 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.475 -12.532 20.700 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.021 -13.658 21.928 1.00 0.00 H new ATOM 0 HG LEU A 21 14.208 -12.655 21.993 1.00 0.00 H new ATOM 0 HD11 LEU A 21 14.795 -10.714 20.593 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.476 -12.164 19.612 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.250 -10.879 19.725 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.629 -10.378 22.741 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.038 -10.530 21.957 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.459 -11.583 23.329 1.00 0.00 H new ATOM 335 N VAL A 22 10.801 -15.549 20.013 1.00 0.00 N ATOM 336 CA VAL A 22 10.077 -16.795 20.237 1.00 0.00 C ATOM 337 C VAL A 22 10.522 -17.874 19.257 1.00 0.00 C ATOM 338 O VAL A 22 10.796 -19.009 19.648 1.00 0.00 O ATOM 339 CB VAL A 22 8.556 -16.592 20.105 1.00 0.00 C ATOM 340 CG1 VAL A 22 7.823 -17.911 20.294 1.00 0.00 C ATOM 341 CG2 VAL A 22 8.068 -15.553 21.103 1.00 0.00 C ATOM 0 H VAL A 22 10.222 -14.780 19.675 1.00 0.00 H new ATOM 0 HA VAL A 22 10.306 -17.115 21.253 1.00 0.00 H new ATOM 0 HB VAL A 22 8.342 -16.226 19.101 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.750 -17.748 20.197 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.152 -18.622 19.536 1.00 0.00 H new ATOM 0 HG13 VAL A 22 8.042 -18.310 21.285 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.991 -15.423 20.995 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.294 -15.887 22.116 1.00 0.00 H new ATOM 0 HG23 VAL A 22 8.569 -14.604 20.914 1.00 0.00 H new ATOM 351 N VAL A 23 10.593 -17.512 17.980 1.00 0.00 N ATOM 352 CA VAL A 23 11.007 -18.449 16.942 1.00 0.00 C ATOM 353 C VAL A 23 12.365 -19.062 17.265 1.00 0.00 C ATOM 354 O VAL A 23 12.529 -20.282 17.242 1.00 0.00 O ATOM 355 CB VAL A 23 11.080 -17.764 15.564 1.00 0.00 C ATOM 356 CG1 VAL A 23 11.333 -18.790 14.470 1.00 0.00 C ATOM 357 CG2 VAL A 23 9.803 -16.984 15.290 1.00 0.00 C ATOM 0 H VAL A 23 10.369 -16.577 17.639 1.00 0.00 H new ATOM 0 HA VAL A 23 10.255 -19.237 16.908 1.00 0.00 H new ATOM 0 HB VAL A 23 11.914 -17.062 15.570 1.00 0.00 H new ATOM 0 HG11 VAL A 23 11.381 -18.287 13.504 1.00 0.00 H new ATOM 0 HG12 VAL A 23 12.277 -19.300 14.661 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.522 -19.518 14.460 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.871 -16.506 14.313 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.951 -17.664 15.303 1.00 0.00 H new ATOM 0 HG23 VAL A 23 9.670 -16.222 16.058 1.00 0.00 H new ATOM 367 N LEU A 24 13.337 -18.207 17.566 1.00 0.00 N ATOM 368 CA LEU A 24 14.683 -18.664 17.895 1.00 0.00 C ATOM 369 C LEU A 24 14.698 -19.395 19.234 1.00 0.00 C ATOM 370 O LEU A 24 15.574 -20.221 19.492 1.00 0.00 O ATOM 371 CB LEU A 24 15.649 -17.479 17.936 1.00 0.00 C ATOM 372 CG LEU A 24 16.866 -17.573 17.016 1.00 0.00 C ATOM 373 CD1 LEU A 24 16.820 -16.483 15.957 1.00 0.00 C ATOM 374 CD2 LEU A 24 18.153 -17.481 17.823 1.00 0.00 C ATOM 0 H LEU A 24 13.218 -17.194 17.589 1.00 0.00 H new ATOM 0 HA LEU A 24 15.004 -19.359 17.119 1.00 0.00 H new ATOM 0 HB2 LEU A 24 15.095 -16.575 17.681 1.00 0.00 H new ATOM 0 HB3 LEU A 24 16.001 -17.359 18.960 1.00 0.00 H new ATOM 0 HG LEU A 24 16.844 -18.540 16.514 1.00 0.00 H new ATOM 0 HD11 LEU A 24 17.694 -16.566 15.311 1.00 0.00 H new ATOM 0 HD12 LEU A 24 15.916 -16.595 15.359 1.00 0.00 H new ATOM 0 HD13 LEU A 24 16.817 -15.506 16.440 1.00 0.00 H new ATOM 0 HD21 LEU A 24 19.009 -17.550 17.152 1.00 0.00 H new ATOM 0 HD22 LEU A 24 18.183 -16.529 18.353 1.00 0.00 H new ATOM 0 HD23 LEU A 24 18.190 -18.298 18.543 1.00 0.00 H new ATOM 386 N TYR A 25 13.722 -19.087 20.081 1.00 0.00 N ATOM 387 CA TYR A 25 13.624 -19.713 21.393 1.00 0.00 C ATOM 388 C TYR A 25 13.166 -21.164 21.272 1.00 0.00 C ATOM 389 O TYR A 25 13.767 -22.068 21.852 1.00 0.00 O ATOM 390 CB TYR A 25 12.653 -18.934 22.282 1.00 0.00 C ATOM 391 CG TYR A 25 12.543 -19.484 23.687 1.00 0.00 C ATOM 392 CD1 TYR A 25 13.648 -20.032 24.327 1.00 0.00 C ATOM 393 CD2 TYR A 25 11.335 -19.455 24.373 1.00 0.00 C ATOM 394 CE1 TYR A 25 13.552 -20.536 25.610 1.00 0.00 C ATOM 395 CE2 TYR A 25 11.231 -19.956 25.656 1.00 0.00 C ATOM 396 CZ TYR A 25 12.342 -20.495 26.270 1.00 0.00 C ATOM 397 OH TYR A 25 12.242 -20.996 27.548 1.00 0.00 O ATOM 0 H TYR A 25 12.988 -18.408 19.882 1.00 0.00 H new ATOM 0 HA TYR A 25 14.614 -19.700 21.848 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.975 -17.894 22.332 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.666 -18.940 21.820 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.597 -20.065 23.813 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.463 -19.034 23.895 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.420 -20.960 26.093 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.285 -19.926 26.176 1.00 0.00 H new ATOM 0 HH TYR A 25 11.323 -20.890 27.870 1.00 0.00 H new ATOM 407 N HIS A 26 12.097 -21.378 20.511 1.00 0.00 N ATOM 408 CA HIS A 26 11.558 -22.719 20.311 1.00 0.00 C ATOM 409 C HIS A 26 12.546 -23.592 19.543 1.00 0.00 C ATOM 410 O HIS A 26 12.726 -24.768 19.860 1.00 0.00 O ATOM 411 CB HIS A 26 10.229 -22.649 19.558 1.00 0.00 C ATOM 412 CG HIS A 26 9.043 -22.999 20.404 1.00 0.00 C ATOM 413 ND1 HIS A 26 8.018 -23.810 19.964 1.00 0.00 N ATOM 414 CD2 HIS A 26 8.723 -22.644 21.670 1.00 0.00 C ATOM 415 CE1 HIS A 26 7.118 -23.938 20.923 1.00 0.00 C ATOM 416 NE2 HIS A 26 7.522 -23.240 21.969 1.00 0.00 N ATOM 0 H HIS A 26 11.587 -20.641 20.023 1.00 0.00 H new ATOM 0 HA HIS A 26 11.389 -23.167 21.290 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.098 -21.642 19.161 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.268 -23.325 18.704 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.304 -22.010 22.324 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.207 -24.515 20.862 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.023 -23.157 22.855 1.00 0.00 H new ATOM 424 N TYR A 27 13.182 -23.010 18.533 1.00 0.00 N ATOM 425 CA TYR A 27 14.149 -23.736 17.718 1.00 0.00 C ATOM 426 C TYR A 27 15.345 -24.177 18.556 1.00 0.00 C ATOM 427 O TYR A 27 15.674 -25.362 18.615 1.00 0.00 O ATOM 428 CB TYR A 27 14.622 -22.865 16.553 1.00 0.00 C ATOM 429 CG TYR A 27 15.855 -23.398 15.860 1.00 0.00 C ATOM 430 CD1 TYR A 27 15.750 -24.289 14.799 1.00 0.00 C ATOM 431 CD2 TYR A 27 17.126 -23.013 16.268 1.00 0.00 C ATOM 432 CE1 TYR A 27 16.875 -24.779 14.163 1.00 0.00 C ATOM 433 CE2 TYR A 27 18.256 -23.497 15.638 1.00 0.00 C ATOM 434 CZ TYR A 27 18.125 -24.380 14.586 1.00 0.00 C ATOM 435 OH TYR A 27 19.248 -24.865 13.957 1.00 0.00 O ATOM 0 H TYR A 27 13.045 -22.037 18.259 1.00 0.00 H new ATOM 0 HA TYR A 27 13.658 -24.625 17.322 1.00 0.00 H new ATOM 0 HB2 TYR A 27 13.816 -22.778 15.825 1.00 0.00 H new ATOM 0 HB3 TYR A 27 14.829 -21.860 16.922 1.00 0.00 H new ATOM 0 HD1 TYR A 27 14.772 -24.604 14.465 1.00 0.00 H new ATOM 0 HD2 TYR A 27 17.232 -22.323 17.092 1.00 0.00 H new ATOM 0 HE1 TYR A 27 16.775 -25.470 13.339 1.00 0.00 H new ATOM 0 HE2 TYR A 27 19.237 -23.186 15.967 1.00 0.00 H new ATOM 0 HH TYR A 27 20.048 -24.484 14.376 1.00 0.00 H new ATOM 445 N VAL A 28 15.993 -23.214 19.205 1.00 0.00 N ATOM 446 CA VAL A 28 17.151 -23.501 20.041 1.00 0.00 C ATOM 447 C VAL A 28 16.778 -24.417 21.202 1.00 0.00 C ATOM 448 O VAL A 28 17.546 -25.302 21.579 1.00 0.00 O ATOM 449 CB VAL A 28 17.773 -22.208 20.602 1.00 0.00 C ATOM 450 CG1 VAL A 28 18.912 -22.533 21.556 1.00 0.00 C ATOM 451 CG2 VAL A 28 18.255 -21.315 19.469 1.00 0.00 C ATOM 0 H VAL A 28 15.735 -22.228 19.167 1.00 0.00 H new ATOM 0 HA VAL A 28 17.882 -24.002 19.407 1.00 0.00 H new ATOM 0 HB VAL A 28 17.007 -21.669 21.159 1.00 0.00 H new ATOM 0 HG11 VAL A 28 19.339 -21.607 21.942 1.00 0.00 H new ATOM 0 HG12 VAL A 28 18.533 -23.131 22.385 1.00 0.00 H new ATOM 0 HG13 VAL A 28 19.682 -23.094 21.026 1.00 0.00 H new ATOM 0 HG21 VAL A 28 18.692 -20.406 19.883 1.00 0.00 H new ATOM 0 HG22 VAL A 28 19.006 -21.844 18.883 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.413 -21.054 18.828 1.00 0.00 H new ATOM 461 N ALA A 29 15.594 -24.198 21.764 1.00 0.00 N ATOM 462 CA ALA A 29 15.117 -25.005 22.880 1.00 0.00 C ATOM 463 C ALA A 29 14.903 -26.455 22.457 1.00 0.00 C ATOM 464 O ALA A 29 15.103 -27.378 23.247 1.00 0.00 O ATOM 465 CB ALA A 29 13.829 -24.421 23.441 1.00 0.00 C ATOM 0 H ALA A 29 14.947 -23.468 21.465 1.00 0.00 H new ATOM 0 HA ALA A 29 15.879 -24.990 23.659 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.484 -25.034 24.274 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.012 -23.405 23.790 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.067 -24.406 22.662 1.00 0.00 H new ATOM 471 N VAL A 30 14.495 -26.648 21.207 1.00 0.00 N ATOM 472 CA VAL A 30 14.254 -27.985 20.679 1.00 0.00 C ATOM 473 C VAL A 30 15.532 -28.587 20.104 1.00 0.00 C ATOM 474 O VAL A 30 15.668 -29.806 20.011 1.00 0.00 O ATOM 475 CB VAL A 30 13.170 -27.971 19.586 1.00 0.00 C ATOM 476 CG1 VAL A 30 13.023 -29.349 18.960 1.00 0.00 C ATOM 477 CG2 VAL A 30 11.844 -27.492 20.158 1.00 0.00 C ATOM 0 H VAL A 30 14.324 -25.895 20.541 1.00 0.00 H new ATOM 0 HA VAL A 30 13.910 -28.597 21.513 1.00 0.00 H new ATOM 0 HB VAL A 30 13.476 -27.275 18.805 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.252 -29.318 18.190 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.971 -29.649 18.513 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.740 -30.069 19.728 1.00 0.00 H new ATOM 0 HG21 VAL A 30 11.089 -27.488 19.372 1.00 0.00 H new ATOM 0 HG22 VAL A 30 11.530 -28.161 20.959 1.00 0.00 H new ATOM 0 HG23 VAL A 30 11.961 -26.483 20.553 1.00 0.00 H new ATOM 487 N ASN A 31 16.466 -27.723 19.720 1.00 0.00 N ATOM 488 CA ASN A 31 17.734 -28.170 19.154 1.00 0.00 C ATOM 489 C ASN A 31 18.773 -28.387 20.250 1.00 0.00 C ATOM 490 O ASN A 31 19.753 -29.104 20.056 1.00 0.00 O ATOM 491 CB ASN A 31 18.251 -27.148 18.140 1.00 0.00 C ATOM 492 CG ASN A 31 18.092 -27.622 16.708 1.00 0.00 C ATOM 493 OD1 ASN A 31 17.035 -27.164 16.048 1.00 0.00 O flip ATOM 494 ND2 ASN A 31 18.910 -28.390 16.203 1.00 0.00 N flip ATOM 0 H ASN A 31 16.369 -26.710 19.790 1.00 0.00 H new ATOM 0 HA ASN A 31 17.563 -29.120 18.648 1.00 0.00 H new ATOM 0 HB2 ASN A 31 17.715 -26.208 18.270 1.00 0.00 H new ATOM 0 HB3 ASN A 31 19.303 -26.945 18.338 1.00 0.00 H new ATOM 0 HD21 ASN A 31 19.708 -28.716 16.749 1.00 0.00 H new ATOM 0 HD22 ASN A 31 18.790 -28.700 15.239 1.00 0.00 H new ATOM 501 N ASN A 32 18.550 -27.761 21.401 1.00 0.00 N ATOM 502 CA ASN A 32 19.467 -27.886 22.529 1.00 0.00 C ATOM 503 C ASN A 32 18.863 -28.757 23.626 1.00 0.00 C ATOM 504 O ASN A 32 17.778 -28.488 24.141 1.00 0.00 O ATOM 505 CB ASN A 32 19.809 -26.504 23.089 1.00 0.00 C ATOM 506 CG ASN A 32 20.703 -25.708 22.157 1.00 0.00 C ATOM 507 OD1 ASN A 32 20.229 -25.475 20.939 1.00 0.00 O flip ATOM 508 ND2 ASN A 32 21.806 -25.307 22.529 1.00 0.00 N flip ATOM 0 H ASN A 32 17.743 -27.163 21.577 1.00 0.00 H new ATOM 0 HA ASN A 32 20.380 -28.363 22.173 1.00 0.00 H new ATOM 0 HB2 ASN A 32 18.888 -25.949 23.267 1.00 0.00 H new ATOM 0 HB3 ASN A 32 20.304 -26.618 24.054 1.00 0.00 H new ATOM 0 HD21 ASN A 32 22.130 -25.510 23.475 1.00 0.00 H new ATOM 0 HD22 ASN A 32 22.396 -24.772 21.891 1.00 0.00 H new