USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 218 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: A 14 SER OG : rot -78:sc= -0.236! USER MOD Set 1.2: A 18 TYR OH : rot 65:sc= 0.814 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.402 X(o=-0.4,f=-0.4) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 19.721 6.134 -5.164 1.00 0.00 N ATOM 2 CA MET A 1 18.247 6.333 -5.067 1.00 0.00 C ATOM 3 C MET A 1 17.710 5.696 -3.781 1.00 0.00 C ATOM 4 O MET A 1 17.453 4.509 -3.734 1.00 0.00 O ATOM 5 CB MET A 1 17.670 5.634 -6.299 1.00 0.00 C ATOM 6 CG MET A 1 17.578 6.631 -7.455 1.00 0.00 C ATOM 7 SD MET A 1 16.331 6.066 -8.639 1.00 0.00 S ATOM 8 CE MET A 1 15.942 7.683 -9.351 1.00 0.00 C ATOM 0 H1 MET A 1 20.073 6.570 -6.040 1.00 0.00 H new ATOM 0 H2 MET A 1 20.186 6.577 -4.346 1.00 0.00 H new ATOM 0 H3 MET A 1 19.934 5.116 -5.174 1.00 0.00 H new ATOM 0 HA MET A 1 17.973 7.388 -5.034 1.00 0.00 H new ATOM 0 HB2 MET A 1 18.301 4.791 -6.581 1.00 0.00 H new ATOM 0 HB3 MET A 1 16.683 5.231 -6.073 1.00 0.00 H new ATOM 0 HG2 MET A 1 17.315 7.619 -7.077 1.00 0.00 H new ATOM 0 HG3 MET A 1 18.546 6.725 -7.947 1.00 0.00 H new ATOM 0 HE1 MET A 1 15.178 7.568 -10.120 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.572 8.346 -8.569 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.841 8.111 -9.794 1.00 0.00 H new ATOM 20 N PRO A 2 17.562 6.516 -2.777 1.00 0.00 N ATOM 21 CA PRO A 2 17.052 6.038 -1.467 1.00 0.00 C ATOM 22 C PRO A 2 15.552 5.738 -1.552 1.00 0.00 C ATOM 23 O PRO A 2 14.955 5.804 -2.606 1.00 0.00 O ATOM 24 CB PRO A 2 17.317 7.214 -0.530 1.00 0.00 C ATOM 25 CG PRO A 2 17.359 8.416 -1.420 1.00 0.00 C ATOM 26 CD PRO A 2 17.852 7.953 -2.767 1.00 0.00 C ATOM 0 HA PRO A 2 17.527 5.116 -1.134 1.00 0.00 H new ATOM 0 HB2 PRO A 2 16.532 7.306 0.220 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.257 7.087 0.007 1.00 0.00 H new ATOM 0 HG2 PRO A 2 16.370 8.867 -1.506 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.022 9.177 -1.008 1.00 0.00 H new ATOM 0 HD2 PRO A 2 17.339 8.469 -3.579 1.00 0.00 H new ATOM 0 HD3 PRO A 2 18.918 8.146 -2.890 1.00 0.00 H new ATOM 34 N GLY A 3 14.941 5.410 -0.446 1.00 0.00 N ATOM 35 CA GLY A 3 13.482 5.108 -0.464 1.00 0.00 C ATOM 36 C GLY A 3 13.269 3.620 -0.748 1.00 0.00 C ATOM 37 O GLY A 3 12.554 3.250 -1.659 1.00 0.00 O ATOM 0 H GLY A 3 15.389 5.338 0.468 1.00 0.00 H new ATOM 0 HA2 GLY A 3 13.034 5.374 0.493 1.00 0.00 H new ATOM 0 HA3 GLY A 3 12.985 5.709 -1.226 1.00 0.00 H new ATOM 41 N THR A 4 13.879 2.765 0.025 1.00 0.00 N ATOM 42 CA THR A 4 13.706 1.302 -0.202 1.00 0.00 C ATOM 43 C THR A 4 12.843 0.720 0.922 1.00 0.00 C ATOM 44 O THR A 4 11.885 0.012 0.682 1.00 0.00 O ATOM 45 CB THR A 4 15.093 0.628 -0.242 1.00 0.00 C ATOM 46 OG1 THR A 4 15.100 -0.366 -1.256 1.00 0.00 O ATOM 47 CG2 THR A 4 15.437 -0.022 1.106 1.00 0.00 C ATOM 0 H THR A 4 14.489 3.015 0.803 1.00 0.00 H new ATOM 0 HA THR A 4 13.206 1.120 -1.153 1.00 0.00 H new ATOM 0 HB THR A 4 15.840 1.393 -0.453 1.00 0.00 H new ATOM 0 HG1 THR A 4 15.980 -0.796 -1.286 1.00 0.00 H new ATOM 0 HG21 THR A 4 16.420 -0.488 1.045 1.00 0.00 H new ATOM 0 HG22 THR A 4 15.444 0.740 1.886 1.00 0.00 H new ATOM 0 HG23 THR A 4 14.691 -0.779 1.346 1.00 0.00 H new ATOM 55 N ILE A 5 13.179 1.019 2.144 1.00 0.00 N ATOM 56 CA ILE A 5 12.384 0.490 3.286 1.00 0.00 C ATOM 57 C ILE A 5 11.163 1.384 3.514 1.00 0.00 C ATOM 58 O ILE A 5 10.054 0.911 3.659 1.00 0.00 O ATOM 59 CB ILE A 5 13.249 0.475 4.547 1.00 0.00 C ATOM 60 CG1 ILE A 5 14.452 -0.446 4.328 1.00 0.00 C ATOM 61 CG2 ILE A 5 12.423 -0.039 5.728 1.00 0.00 C ATOM 62 CD1 ILE A 5 15.390 -0.357 5.533 1.00 0.00 C ATOM 0 H ILE A 5 13.971 1.608 2.402 1.00 0.00 H new ATOM 0 HA ILE A 5 12.055 -0.524 3.061 1.00 0.00 H new ATOM 0 HB ILE A 5 13.597 1.486 4.760 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.116 -1.474 4.191 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.982 -0.160 3.420 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.040 -0.049 6.626 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.565 0.615 5.884 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.074 -1.050 5.516 1.00 0.00 H new ATOM 0 HD11 ILE A 5 16.246 -1.013 5.377 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.736 0.670 5.650 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.857 -0.665 6.433 1.00 0.00 H new ATOM 74 N LYS A 6 11.356 2.674 3.541 1.00 0.00 N ATOM 75 CA LYS A 6 10.204 3.592 3.755 1.00 0.00 C ATOM 76 C LYS A 6 9.065 3.189 2.820 1.00 0.00 C ATOM 77 O LYS A 6 7.904 3.237 3.179 1.00 0.00 O ATOM 78 CB LYS A 6 10.632 5.029 3.453 1.00 0.00 C ATOM 79 CG LYS A 6 9.678 6.004 4.145 1.00 0.00 C ATOM 80 CD LYS A 6 9.914 7.416 3.607 1.00 0.00 C ATOM 81 CE LYS A 6 11.141 8.023 4.290 1.00 0.00 C ATOM 82 NZ LYS A 6 10.801 9.461 4.481 1.00 0.00 N ATOM 0 H LYS A 6 12.261 3.131 3.424 1.00 0.00 H new ATOM 0 HA LYS A 6 9.869 3.528 4.790 1.00 0.00 H new ATOM 0 HB2 LYS A 6 11.652 5.196 3.799 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.628 5.202 2.377 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.645 5.705 3.970 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.838 5.983 5.223 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.063 7.385 2.528 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.038 8.038 3.790 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.344 7.535 5.243 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.034 7.906 3.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.595 9.947 4.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.619 9.901 3.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.951 9.541 5.075 1.00 0.00 H new ATOM 96 N GLU A 7 9.389 2.782 1.625 1.00 0.00 N ATOM 97 CA GLU A 7 8.331 2.366 0.666 1.00 0.00 C ATOM 98 C GLU A 7 7.940 0.922 0.952 1.00 0.00 C ATOM 99 O GLU A 7 6.785 0.551 0.874 1.00 0.00 O ATOM 100 CB GLU A 7 8.861 2.489 -0.758 1.00 0.00 C ATOM 101 CG GLU A 7 9.849 1.357 -1.052 1.00 0.00 C ATOM 102 CD GLU A 7 10.207 1.365 -2.539 1.00 0.00 C ATOM 103 OE1 GLU A 7 9.468 1.963 -3.303 1.00 0.00 O ATOM 104 OE2 GLU A 7 11.215 0.774 -2.888 1.00 0.00 O ATOM 0 H GLU A 7 10.344 2.720 1.271 1.00 0.00 H new ATOM 0 HA GLU A 7 7.456 3.007 0.777 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.033 2.453 -1.467 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.352 3.453 -0.890 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.749 1.480 -0.450 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.411 0.397 -0.778 1.00 0.00 H new ATOM 111 N ASN A 8 8.892 0.104 1.304 1.00 0.00 N ATOM 112 CA ASN A 8 8.573 -1.312 1.618 1.00 0.00 C ATOM 113 C ASN A 8 7.763 -1.357 2.914 1.00 0.00 C ATOM 114 O ASN A 8 7.270 -2.393 3.316 1.00 0.00 O ATOM 115 CB ASN A 8 9.866 -2.099 1.790 1.00 0.00 C ATOM 116 CG ASN A 8 9.549 -3.507 2.298 1.00 0.00 C ATOM 117 OD1 ASN A 8 8.907 -4.281 1.615 1.00 0.00 O ATOM 118 ND2 ASN A 8 9.976 -3.875 3.475 1.00 0.00 N ATOM 0 H ASN A 8 9.877 0.357 1.387 1.00 0.00 H new ATOM 0 HA ASN A 8 7.995 -1.753 0.806 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.398 -2.156 0.840 1.00 0.00 H new ATOM 0 HB3 ASN A 8 10.523 -1.588 2.493 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.771 -4.812 3.822 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.515 -3.226 4.048 1.00 0.00 H new ATOM 125 N ILE A 9 7.618 -0.233 3.569 1.00 0.00 N ATOM 126 CA ILE A 9 6.834 -0.200 4.837 1.00 0.00 C ATOM 127 C ILE A 9 5.474 0.440 4.576 1.00 0.00 C ATOM 128 O ILE A 9 4.575 0.376 5.390 1.00 0.00 O ATOM 129 CB ILE A 9 7.584 0.626 5.872 1.00 0.00 C ATOM 130 CG1 ILE A 9 8.870 -0.102 6.247 1.00 0.00 C ATOM 131 CG2 ILE A 9 6.711 0.799 7.117 1.00 0.00 C ATOM 132 CD1 ILE A 9 9.544 0.637 7.396 1.00 0.00 C ATOM 0 H ILE A 9 8.010 0.663 3.279 1.00 0.00 H new ATOM 0 HA ILE A 9 6.697 -1.216 5.206 1.00 0.00 H new ATOM 0 HB ILE A 9 7.822 1.607 5.462 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.650 -1.129 6.538 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.539 -0.151 5.388 1.00 0.00 H new ATOM 0 HG21 ILE A 9 7.248 1.391 7.859 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.787 1.309 6.845 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.475 -0.180 7.535 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.465 0.122 7.670 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.777 1.656 7.087 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.874 0.663 8.255 1.00 0.00 H new ATOM 144 N ILE A 10 5.317 1.048 3.437 1.00 0.00 N ATOM 145 CA ILE A 10 4.015 1.687 3.101 1.00 0.00 C ATOM 146 C ILE A 10 3.344 0.822 2.038 1.00 0.00 C ATOM 147 O ILE A 10 2.180 0.485 2.128 1.00 0.00 O ATOM 148 CB ILE A 10 4.263 3.124 2.591 1.00 0.00 C ATOM 149 CG1 ILE A 10 3.228 4.065 3.212 1.00 0.00 C ATOM 150 CG2 ILE A 10 4.163 3.200 1.061 1.00 0.00 C ATOM 151 CD1 ILE A 10 1.819 3.573 2.875 1.00 0.00 C ATOM 0 H ILE A 10 6.037 1.131 2.720 1.00 0.00 H new ATOM 0 HA ILE A 10 3.366 1.759 3.974 1.00 0.00 H new ATOM 0 HB ILE A 10 5.271 3.421 2.882 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.361 4.106 4.293 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.370 5.078 2.835 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.343 4.225 0.735 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.908 2.541 0.615 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.167 2.888 0.746 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.083 4.244 3.318 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.689 3.555 1.793 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.679 2.568 3.274 1.00 0.00 H new ATOM 163 N PHE A 11 4.096 0.441 1.047 1.00 0.00 N ATOM 164 CA PHE A 11 3.557 -0.426 -0.019 1.00 0.00 C ATOM 165 C PHE A 11 2.712 -1.531 0.628 1.00 0.00 C ATOM 166 O PHE A 11 1.747 -2.004 0.063 1.00 0.00 O ATOM 167 CB PHE A 11 4.762 -1.005 -0.777 1.00 0.00 C ATOM 168 CG PHE A 11 4.570 -2.474 -1.073 1.00 0.00 C ATOM 169 CD1 PHE A 11 3.746 -2.872 -2.126 1.00 0.00 C ATOM 170 CD2 PHE A 11 5.218 -3.432 -0.284 1.00 0.00 C ATOM 171 CE1 PHE A 11 3.565 -4.234 -2.398 1.00 0.00 C ATOM 172 CE2 PHE A 11 5.039 -4.794 -0.553 1.00 0.00 C ATOM 173 CZ PHE A 11 4.213 -5.195 -1.610 1.00 0.00 C ATOM 0 H PHE A 11 5.076 0.701 0.934 1.00 0.00 H new ATOM 0 HA PHE A 11 2.918 0.118 -0.714 1.00 0.00 H new ATOM 0 HB2 PHE A 11 4.904 -0.459 -1.710 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.667 -0.866 -0.186 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.247 -2.130 -2.732 1.00 0.00 H new ATOM 0 HD2 PHE A 11 5.855 -3.121 0.531 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.927 -4.543 -3.213 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.538 -5.535 0.054 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.075 -6.246 -1.818 1.00 0.00 H new ATOM 183 N GLY A 12 3.073 -1.936 1.815 1.00 0.00 N ATOM 184 CA GLY A 12 2.296 -3.001 2.508 1.00 0.00 C ATOM 185 C GLY A 12 1.062 -2.378 3.161 1.00 0.00 C ATOM 186 O GLY A 12 0.004 -2.973 3.208 1.00 0.00 O ATOM 0 H GLY A 12 3.873 -1.575 2.335 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.996 -3.771 1.797 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.915 -3.487 3.262 1.00 0.00 H new ATOM 190 N VAL A 13 1.191 -1.180 3.660 1.00 0.00 N ATOM 191 CA VAL A 13 0.027 -0.511 4.305 1.00 0.00 C ATOM 192 C VAL A 13 -0.883 0.066 3.221 1.00 0.00 C ATOM 193 O VAL A 13 -2.060 0.283 3.432 1.00 0.00 O ATOM 194 CB VAL A 13 0.525 0.616 5.212 1.00 0.00 C ATOM 195 CG1 VAL A 13 -0.666 1.303 5.882 1.00 0.00 C ATOM 196 CG2 VAL A 13 1.446 0.033 6.286 1.00 0.00 C ATOM 0 H VAL A 13 2.053 -0.635 3.649 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.529 -1.234 4.902 1.00 0.00 H new ATOM 0 HB VAL A 13 1.073 1.345 4.615 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.308 2.105 6.527 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.324 1.718 5.118 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.217 0.576 6.479 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.802 0.834 6.934 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.896 -0.697 6.880 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.297 -0.454 5.810 1.00 0.00 H new ATOM 206 N SER A 14 -0.346 0.315 2.056 1.00 0.00 N ATOM 207 CA SER A 14 -1.178 0.873 0.954 1.00 0.00 C ATOM 208 C SER A 14 -1.862 -0.274 0.208 1.00 0.00 C ATOM 209 O SER A 14 -3.023 -0.195 -0.141 1.00 0.00 O ATOM 210 CB SER A 14 -0.288 1.652 -0.015 1.00 0.00 C ATOM 211 OG SER A 14 -1.044 2.700 -0.607 1.00 0.00 O ATOM 0 H SER A 14 0.634 0.155 1.821 1.00 0.00 H new ATOM 0 HA SER A 14 -1.932 1.542 1.369 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.573 2.062 0.513 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.099 0.986 -0.787 1.00 0.00 H new ATOM 0 HG SER A 14 -1.614 2.333 -1.315 1.00 0.00 H new ATOM 217 N TYR A 15 -1.155 -1.345 -0.030 1.00 0.00 N ATOM 218 CA TYR A 15 -1.771 -2.498 -0.742 1.00 0.00 C ATOM 219 C TYR A 15 -2.939 -3.014 0.089 1.00 0.00 C ATOM 220 O TYR A 15 -4.063 -3.071 -0.367 1.00 0.00 O ATOM 221 CB TYR A 15 -0.735 -3.607 -0.906 1.00 0.00 C ATOM 222 CG TYR A 15 -1.051 -4.417 -2.141 1.00 0.00 C ATOM 223 CD1 TYR A 15 -1.294 -3.773 -3.361 1.00 0.00 C ATOM 224 CD2 TYR A 15 -1.101 -5.813 -2.066 1.00 0.00 C ATOM 225 CE1 TYR A 15 -1.589 -4.527 -4.505 1.00 0.00 C ATOM 226 CE2 TYR A 15 -1.395 -6.567 -3.208 1.00 0.00 C ATOM 227 CZ TYR A 15 -1.640 -5.924 -4.427 1.00 0.00 C ATOM 228 OH TYR A 15 -1.931 -6.668 -5.553 1.00 0.00 O ATOM 0 H TYR A 15 -0.179 -1.470 0.238 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.121 -2.186 -1.726 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.263 -3.177 -0.987 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.735 -4.251 -0.027 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.254 -2.695 -3.420 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.912 -6.310 -1.126 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.777 -4.031 -5.446 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.433 -7.645 -3.149 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.925 -7.621 -5.326 1.00 0.00 H new ATOM 238 N ASP A 16 -2.683 -3.375 1.315 1.00 0.00 N ATOM 239 CA ASP A 16 -3.788 -3.868 2.182 1.00 0.00 C ATOM 240 C ASP A 16 -4.941 -2.871 2.094 1.00 0.00 C ATOM 241 O ASP A 16 -6.090 -3.207 2.305 1.00 0.00 O ATOM 242 CB ASP A 16 -3.302 -3.972 3.629 1.00 0.00 C ATOM 243 CG ASP A 16 -3.048 -5.439 3.979 1.00 0.00 C ATOM 244 OD1 ASP A 16 -3.425 -6.290 3.190 1.00 0.00 O ATOM 245 OD2 ASP A 16 -2.480 -5.687 5.030 1.00 0.00 O ATOM 0 H ASP A 16 -1.762 -3.350 1.752 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.116 -4.854 1.853 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.388 -3.393 3.759 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -4.046 -3.550 4.305 1.00 0.00 H new ATOM 250 N GLU A 17 -4.634 -1.645 1.770 1.00 0.00 N ATOM 251 CA GLU A 17 -5.696 -0.612 1.648 1.00 0.00 C ATOM 252 C GLU A 17 -6.150 -0.538 0.189 1.00 0.00 C ATOM 253 O GLU A 17 -7.247 -0.112 -0.111 1.00 0.00 O ATOM 254 CB GLU A 17 -5.136 0.745 2.079 1.00 0.00 C ATOM 255 CG GLU A 17 -5.912 1.258 3.293 1.00 0.00 C ATOM 256 CD GLU A 17 -7.309 1.701 2.855 1.00 0.00 C ATOM 257 OE1 GLU A 17 -7.534 1.785 1.660 1.00 0.00 O ATOM 258 OE2 GLU A 17 -8.129 1.951 3.724 1.00 0.00 O ATOM 0 H GLU A 17 -3.687 -1.315 1.584 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.542 -0.871 2.285 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.078 0.652 2.324 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.212 1.458 1.258 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.987 0.475 4.048 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.381 2.092 3.751 1.00 0.00 H new ATOM 265 N TYR A 18 -5.309 -0.953 -0.723 1.00 0.00 N ATOM 266 CA TYR A 18 -5.689 -0.909 -2.163 1.00 0.00 C ATOM 267 C TYR A 18 -6.653 -2.056 -2.476 1.00 0.00 C ATOM 268 O TYR A 18 -7.765 -1.844 -2.915 1.00 0.00 O ATOM 269 CB TYR A 18 -4.432 -1.054 -3.025 1.00 0.00 C ATOM 270 CG TYR A 18 -3.625 0.227 -2.995 1.00 0.00 C ATOM 271 CD1 TYR A 18 -3.942 1.245 -2.085 1.00 0.00 C ATOM 272 CD2 TYR A 18 -2.554 0.394 -3.882 1.00 0.00 C ATOM 273 CE1 TYR A 18 -3.189 2.426 -2.064 1.00 0.00 C ATOM 274 CE2 TYR A 18 -1.801 1.574 -3.859 1.00 0.00 C ATOM 275 CZ TYR A 18 -2.119 2.590 -2.951 1.00 0.00 C ATOM 276 OH TYR A 18 -1.377 3.754 -2.929 1.00 0.00 O ATOM 0 H TYR A 18 -4.377 -1.320 -0.531 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.175 0.042 -2.380 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -3.826 -1.883 -2.660 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.712 -1.292 -4.051 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.767 1.119 -1.400 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.309 -0.389 -4.585 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.434 3.210 -1.363 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.974 1.700 -4.542 1.00 0.00 H new ATOM 0 HH TYR A 18 -0.905 3.825 -2.073 1.00 0.00 H new ATOM 286 N ARG A 19 -6.233 -3.273 -2.256 1.00 0.00 N ATOM 287 CA ARG A 19 -7.123 -4.433 -2.544 1.00 0.00 C ATOM 288 C ARG A 19 -8.390 -4.326 -1.694 1.00 0.00 C ATOM 289 O ARG A 19 -9.398 -4.940 -1.984 1.00 0.00 O ATOM 290 CB ARG A 19 -6.391 -5.734 -2.214 1.00 0.00 C ATOM 291 CG ARG A 19 -5.710 -6.265 -3.476 1.00 0.00 C ATOM 292 CD ARG A 19 -6.201 -7.685 -3.764 1.00 0.00 C ATOM 293 NE ARG A 19 -6.469 -7.831 -5.222 1.00 0.00 N ATOM 294 CZ ARG A 19 -7.695 -7.952 -5.651 1.00 0.00 C ATOM 295 NH1 ARG A 19 -8.516 -8.773 -5.055 1.00 0.00 N ATOM 296 NH2 ARG A 19 -8.103 -7.250 -6.672 1.00 0.00 N ATOM 0 H ARG A 19 -5.312 -3.513 -1.889 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.394 -4.430 -3.600 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.651 -5.560 -1.433 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.094 -6.472 -1.828 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.931 -5.614 -4.322 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.628 -6.263 -3.346 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.453 -8.411 -3.446 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.107 -7.891 -3.194 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.694 -7.836 -5.885 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.199 -9.320 -4.254 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.475 -8.868 -5.390 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.463 -6.605 -7.136 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.062 -7.346 -7.006 1.00 0.00 H new ATOM 310 N TYR A 20 -8.347 -3.548 -0.648 1.00 0.00 N ATOM 311 CA TYR A 20 -9.549 -3.398 0.218 1.00 0.00 C ATOM 312 C TYR A 20 -10.536 -2.440 -0.452 1.00 0.00 C ATOM 313 O TYR A 20 -11.655 -2.799 -0.759 1.00 0.00 O ATOM 314 CB TYR A 20 -9.127 -2.831 1.575 1.00 0.00 C ATOM 315 CG TYR A 20 -10.346 -2.637 2.442 1.00 0.00 C ATOM 316 CD1 TYR A 20 -11.172 -3.725 2.744 1.00 0.00 C ATOM 317 CD2 TYR A 20 -10.648 -1.367 2.950 1.00 0.00 C ATOM 318 CE1 TYR A 20 -12.300 -3.545 3.553 1.00 0.00 C ATOM 319 CE2 TYR A 20 -11.774 -1.187 3.759 1.00 0.00 C ATOM 320 CZ TYR A 20 -12.601 -2.275 4.061 1.00 0.00 C ATOM 321 OH TYR A 20 -13.711 -2.097 4.861 1.00 0.00 O ATOM 0 H TYR A 20 -7.531 -3.010 -0.356 1.00 0.00 H new ATOM 0 HA TYR A 20 -10.023 -4.369 0.362 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -8.426 -3.509 2.062 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -8.610 -1.881 1.439 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -10.939 -4.704 2.353 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -10.011 -0.527 2.717 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -12.938 -4.385 3.785 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.006 -0.208 4.151 1.00 0.00 H new ATOM 0 HH TYR A 20 -13.774 -1.156 5.129 1.00 0.00 H new ATOM 331 N ARG A 21 -10.128 -1.224 -0.686 1.00 0.00 N ATOM 332 CA ARG A 21 -11.037 -0.245 -1.340 1.00 0.00 C ATOM 333 C ARG A 21 -11.659 -0.882 -2.583 1.00 0.00 C ATOM 334 O ARG A 21 -12.816 -0.670 -2.891 1.00 0.00 O ATOM 335 CB ARG A 21 -10.238 0.993 -1.751 1.00 0.00 C ATOM 336 CG ARG A 21 -11.175 2.012 -2.398 1.00 0.00 C ATOM 337 CD ARG A 21 -10.744 2.259 -3.845 1.00 0.00 C ATOM 338 NE ARG A 21 -9.471 3.035 -3.860 1.00 0.00 N ATOM 339 CZ ARG A 21 -8.815 3.190 -4.977 1.00 0.00 C ATOM 340 NH1 ARG A 21 -9.188 4.103 -5.832 1.00 0.00 N ATOM 341 NH2 ARG A 21 -7.787 2.432 -5.242 1.00 0.00 N ATOM 0 H ARG A 21 -9.202 -0.866 -0.452 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.825 0.043 -0.644 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.752 1.432 -0.879 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.449 0.714 -2.449 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -12.201 1.646 -2.371 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.155 2.947 -1.837 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.609 1.309 -4.363 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.522 2.805 -4.379 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.113 3.445 -2.997 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.993 4.696 -5.627 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.675 4.224 -6.705 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.495 1.717 -4.576 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.275 2.554 -6.116 1.00 0.00 H new ATOM 355 N SER A 22 -10.896 -1.659 -3.299 1.00 0.00 N ATOM 356 CA SER A 22 -11.434 -2.310 -4.527 1.00 0.00 C ATOM 357 C SER A 22 -12.672 -3.139 -4.173 1.00 0.00 C ATOM 358 O SER A 22 -13.653 -3.142 -4.890 1.00 0.00 O ATOM 359 CB SER A 22 -10.365 -3.220 -5.131 1.00 0.00 C ATOM 360 OG SER A 22 -10.810 -3.695 -6.395 1.00 0.00 O ATOM 0 H SER A 22 -9.921 -1.872 -3.087 1.00 0.00 H new ATOM 0 HA SER A 22 -11.710 -1.543 -5.250 1.00 0.00 H new ATOM 0 HB2 SER A 22 -9.428 -2.674 -5.244 1.00 0.00 H new ATOM 0 HB3 SER A 22 -10.166 -4.059 -4.464 1.00 0.00 H new ATOM 0 HG SER A 22 -10.125 -4.278 -6.785 1.00 0.00 H new ATOM 366 N VAL A 23 -12.638 -3.842 -3.073 1.00 0.00 N ATOM 367 CA VAL A 23 -13.818 -4.667 -2.683 1.00 0.00 C ATOM 368 C VAL A 23 -14.951 -3.748 -2.218 1.00 0.00 C ATOM 369 O VAL A 23 -16.116 -4.078 -2.318 1.00 0.00 O ATOM 370 CB VAL A 23 -13.422 -5.628 -1.555 1.00 0.00 C ATOM 371 CG1 VAL A 23 -13.433 -4.905 -0.205 1.00 0.00 C ATOM 372 CG2 VAL A 23 -14.411 -6.795 -1.513 1.00 0.00 C ATOM 0 H VAL A 23 -11.847 -3.881 -2.430 1.00 0.00 H new ATOM 0 HA VAL A 23 -14.159 -5.248 -3.540 1.00 0.00 H new ATOM 0 HB VAL A 23 -12.415 -5.999 -1.747 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -13.150 -5.602 0.583 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -12.724 -4.077 -0.230 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -14.433 -4.520 -0.007 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.132 -7.480 -0.712 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -15.416 -6.414 -1.331 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.391 -7.324 -2.466 1.00 0.00 H new ATOM 382 N ILE A 24 -14.613 -2.596 -1.711 1.00 0.00 N ATOM 383 CA ILE A 24 -15.661 -1.649 -1.239 1.00 0.00 C ATOM 384 C ILE A 24 -16.048 -0.703 -2.380 1.00 0.00 C ATOM 385 O ILE A 24 -16.857 0.188 -2.212 1.00 0.00 O ATOM 386 CB ILE A 24 -15.117 -0.839 -0.062 1.00 0.00 C ATOM 387 CG1 ILE A 24 -14.315 -1.761 0.862 1.00 0.00 C ATOM 388 CG2 ILE A 24 -16.279 -0.225 0.718 1.00 0.00 C ATOM 389 CD1 ILE A 24 -15.168 -2.973 1.242 1.00 0.00 C ATOM 0 H ILE A 24 -13.653 -2.268 -1.603 1.00 0.00 H new ATOM 0 HA ILE A 24 -16.541 -2.207 -0.920 1.00 0.00 H new ATOM 0 HB ILE A 24 -14.472 -0.044 -0.436 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -13.402 -2.088 0.364 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -14.013 -1.220 1.759 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -15.890 0.352 1.557 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -16.852 0.430 0.062 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -16.925 -1.019 1.093 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -14.597 -3.628 1.899 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -16.068 -2.637 1.757 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -15.448 -3.518 0.340 1.00 0.00 H new ATOM 401 N LYS A 25 -15.476 -0.889 -3.539 1.00 0.00 N ATOM 402 CA LYS A 25 -15.810 0.001 -4.689 1.00 0.00 C ATOM 403 C LYS A 25 -17.051 -0.534 -5.406 1.00 0.00 C ATOM 404 O LYS A 25 -17.974 0.199 -5.701 1.00 0.00 O ATOM 405 CB LYS A 25 -14.635 0.033 -5.668 1.00 0.00 C ATOM 406 CG LYS A 25 -14.646 1.355 -6.440 1.00 0.00 C ATOM 407 CD LYS A 25 -15.568 1.232 -7.655 1.00 0.00 C ATOM 408 CE LYS A 25 -15.605 2.566 -8.405 1.00 0.00 C ATOM 409 NZ LYS A 25 -15.196 2.237 -9.799 1.00 0.00 N ATOM 0 H LYS A 25 -14.792 -1.619 -3.740 1.00 0.00 H new ATOM 0 HA LYS A 25 -16.007 1.008 -4.321 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -13.695 -0.076 -5.127 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.703 -0.805 -6.361 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.987 2.163 -5.793 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -13.636 1.608 -6.762 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -15.213 0.441 -8.316 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -16.573 0.954 -7.336 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -16.602 3.005 -8.380 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -14.926 3.290 -7.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -15.198 3.103 -10.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -14.240 1.827 -9.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -15.864 1.551 -10.204 1.00 0.00 H new ATOM 423 N ALA A 26 -17.081 -1.807 -5.692 1.00 0.00 N ATOM 424 CA ALA A 26 -18.262 -2.386 -6.392 1.00 0.00 C ATOM 425 C ALA A 26 -18.554 -1.572 -7.653 1.00 0.00 C ATOM 426 O ALA A 26 -19.714 -1.481 -8.019 1.00 0.00 O ATOM 427 CB ALA A 26 -19.479 -2.342 -5.466 1.00 0.00 C ATOM 428 OXT ALA A 26 -17.612 -1.056 -8.232 1.00 0.00 O ATOM 0 H ALA A 26 -16.339 -2.471 -5.471 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.051 -3.420 -6.665 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -20.342 -2.766 -5.979 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -19.272 -2.920 -4.566 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -19.691 -1.308 -5.193 1.00 0.00 H new TER 434 ALA A 26