USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 363 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 1 ARG N :NH3+ -163:sc= -0.0509 (180deg=-0.445) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -86:sc= 0.829 USER MOD Single : A 21 CYS SG : rot 68:sc= 0.00947 USER MOD Single : A 31 SER OG : rot -61:sc= 1.11 USER MOD Single : A 39 HIS : no HD1:sc= -0.593 X(o=-0.59,f=-0.095) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 18.903 28.964 17.214 1.00 0.00 N ATOM 2 CA ARG A 1 19.618 27.870 17.931 1.00 0.00 C ATOM 3 C ARG A 1 20.888 27.513 17.167 1.00 0.00 C ATOM 4 O ARG A 1 20.829 26.910 16.097 1.00 0.00 O ATOM 5 CB ARG A 1 18.710 26.642 18.024 1.00 0.00 C ATOM 6 CG ARG A 1 17.454 26.988 18.827 1.00 0.00 C ATOM 7 CD ARG A 1 16.601 25.730 19.002 1.00 0.00 C ATOM 8 NE ARG A 1 15.298 26.075 19.577 1.00 0.00 N ATOM 9 CZ ARG A 1 14.234 26.427 18.840 1.00 0.00 C ATOM 10 NH1 ARG A 1 14.281 26.499 17.531 1.00 0.00 N ATOM 11 NH2 ARG A 1 13.112 26.707 19.446 1.00 0.00 N ATOM 0 H1 ARG A 1 18.212 29.405 17.854 1.00 0.00 H new ATOM 0 H2 ARG A 1 19.589 29.679 16.899 1.00 0.00 H new ATOM 0 H3 ARG A 1 18.408 28.572 16.388 1.00 0.00 H new ATOM 0 HA ARG A 1 19.880 28.200 18.936 1.00 0.00 H new ATOM 0 HB2 ARG A 1 18.433 26.306 17.025 1.00 0.00 H new ATOM 0 HB3 ARG A 1 19.243 25.819 18.501 1.00 0.00 H new ATOM 0 HG2 ARG A 1 17.731 27.391 19.801 1.00 0.00 H new ATOM 0 HG3 ARG A 1 16.882 27.760 18.313 1.00 0.00 H new ATOM 0 HD2 ARG A 1 16.463 25.239 18.039 1.00 0.00 H new ATOM 0 HD3 ARG A 1 17.116 25.021 19.650 1.00 0.00 H new ATOM 0 HE ARG A 1 15.195 26.046 20.591 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.148 26.283 17.039 1.00 0.00 H new ATOM 0 HH12 ARG A 1 13.450 26.771 17.005 1.00 0.00 H new ATOM 0 HH21 ARG A 1 13.055 26.656 20.463 1.00 0.00 H new ATOM 0 HH22 ARG A 1 12.292 26.977 18.902 1.00 0.00 H new ATOM 25 N SER A 2 22.035 27.904 17.714 1.00 0.00 N ATOM 26 CA SER A 2 23.317 27.577 17.090 1.00 0.00 C ATOM 27 C SER A 2 23.510 26.067 16.917 1.00 0.00 C ATOM 28 O SER A 2 24.250 25.633 16.036 1.00 0.00 O ATOM 29 CB SER A 2 24.460 28.137 17.939 1.00 0.00 C ATOM 30 OG SER A 2 24.516 27.429 19.170 1.00 0.00 O ATOM 0 H SER A 2 22.106 28.442 18.578 1.00 0.00 H new ATOM 0 HA SER A 2 23.321 28.029 16.098 1.00 0.00 H new ATOM 0 HB2 SER A 2 25.406 28.040 17.406 1.00 0.00 H new ATOM 0 HB3 SER A 2 24.305 29.200 18.123 1.00 0.00 H new ATOM 0 HG SER A 2 25.248 27.782 19.718 1.00 0.00 H new ATOM 36 N LEU A 3 22.851 25.267 17.756 1.00 0.00 N ATOM 37 CA LEU A 3 22.973 23.812 17.680 1.00 0.00 C ATOM 38 C LEU A 3 22.589 23.268 16.300 1.00 0.00 C ATOM 39 O LEU A 3 23.060 22.205 15.896 1.00 0.00 O ATOM 40 CB LEU A 3 22.080 23.177 18.749 1.00 0.00 C ATOM 41 CG LEU A 3 22.319 21.666 18.806 1.00 0.00 C ATOM 42 CD1 LEU A 3 23.720 21.387 19.353 1.00 0.00 C ATOM 43 CD2 LEU A 3 21.280 21.024 19.727 1.00 0.00 C ATOM 0 H LEU A 3 22.230 25.601 18.493 1.00 0.00 H new ATOM 0 HA LEU A 3 24.018 23.555 17.851 1.00 0.00 H new ATOM 0 HB2 LEU A 3 22.290 23.623 19.721 1.00 0.00 H new ATOM 0 HB3 LEU A 3 21.032 23.379 18.525 1.00 0.00 H new ATOM 0 HG LEU A 3 22.231 21.248 17.803 1.00 0.00 H new ATOM 0 HD11 LEU A 3 23.887 20.311 19.393 1.00 0.00 H new ATOM 0 HD12 LEU A 3 24.463 21.846 18.701 1.00 0.00 H new ATOM 0 HD13 LEU A 3 23.809 21.805 20.356 1.00 0.00 H new ATOM 0 HD21 LEU A 3 21.447 19.948 19.770 1.00 0.00 H new ATOM 0 HD22 LEU A 3 21.371 21.446 20.728 1.00 0.00 H new ATOM 0 HD23 LEU A 3 20.280 21.221 19.340 1.00 0.00 H new ATOM 55 N LEU A 4 21.735 23.988 15.576 1.00 0.00 N ATOM 56 CA LEU A 4 21.272 23.530 14.266 1.00 0.00 C ATOM 57 C LEU A 4 22.430 23.289 13.294 1.00 0.00 C ATOM 58 O LEU A 4 22.305 22.486 12.368 1.00 0.00 O ATOM 59 CB LEU A 4 20.321 24.568 13.664 1.00 0.00 C ATOM 60 CG LEU A 4 19.138 24.806 14.607 1.00 0.00 C ATOM 61 CD1 LEU A 4 18.258 25.925 14.045 1.00 0.00 C ATOM 62 CD2 LEU A 4 18.308 23.526 14.725 1.00 0.00 C ATOM 0 H LEU A 4 21.351 24.886 15.871 1.00 0.00 H new ATOM 0 HA LEU A 4 20.758 22.581 14.417 1.00 0.00 H new ATOM 0 HB2 LEU A 4 20.853 25.504 13.492 1.00 0.00 H new ATOM 0 HB3 LEU A 4 19.960 24.223 12.695 1.00 0.00 H new ATOM 0 HG LEU A 4 19.513 25.089 15.591 1.00 0.00 H new ATOM 0 HD11 LEU A 4 17.415 26.096 14.715 1.00 0.00 H new ATOM 0 HD12 LEU A 4 18.844 26.840 13.958 1.00 0.00 H new ATOM 0 HD13 LEU A 4 17.887 25.637 13.061 1.00 0.00 H new ATOM 0 HD21 LEU A 4 17.467 23.698 15.397 1.00 0.00 H new ATOM 0 HD22 LEU A 4 17.934 23.243 13.741 1.00 0.00 H new ATOM 0 HD23 LEU A 4 18.931 22.724 15.122 1.00 0.00 H new ATOM 74 N GLU A 5 23.551 23.976 13.500 1.00 0.00 N ATOM 75 CA GLU A 5 24.690 23.849 12.589 1.00 0.00 C ATOM 76 C GLU A 5 25.376 22.484 12.697 1.00 0.00 C ATOM 77 O GLU A 5 26.024 22.040 11.750 1.00 0.00 O ATOM 78 CB GLU A 5 25.709 24.950 12.889 1.00 0.00 C ATOM 79 CG GLU A 5 25.077 26.320 12.617 1.00 0.00 C ATOM 80 CD GLU A 5 26.080 27.462 12.823 1.00 0.00 C ATOM 81 OE1 GLU A 5 27.158 27.222 13.350 1.00 0.00 O ATOM 82 OE2 GLU A 5 25.750 28.574 12.446 1.00 0.00 O ATOM 0 H GLU A 5 23.697 24.619 14.278 1.00 0.00 H new ATOM 0 HA GLU A 5 24.306 23.946 11.573 1.00 0.00 H new ATOM 0 HB2 GLU A 5 26.033 24.887 13.928 1.00 0.00 H new ATOM 0 HB3 GLU A 5 26.596 24.818 12.270 1.00 0.00 H new ATOM 0 HG2 GLU A 5 24.698 26.349 11.595 1.00 0.00 H new ATOM 0 HG3 GLU A 5 24.222 26.463 13.278 1.00 0.00 H new ATOM 89 N GLY A 6 25.240 21.818 13.842 1.00 0.00 N ATOM 90 CA GLY A 6 25.810 20.485 14.019 1.00 0.00 C ATOM 91 C GLY A 6 27.340 20.501 14.005 1.00 0.00 C ATOM 92 O GLY A 6 27.966 19.504 13.647 1.00 0.00 O ATOM 0 H GLY A 6 24.743 22.178 14.657 1.00 0.00 H new ATOM 0 HA2 GLY A 6 25.462 20.066 14.963 1.00 0.00 H new ATOM 0 HA3 GLY A 6 25.448 19.830 13.227 1.00 0.00 H new ATOM 96 N GLU A 7 27.943 21.624 14.392 1.00 0.00 N ATOM 97 CA GLU A 7 29.400 21.737 14.390 1.00 0.00 C ATOM 98 C GLU A 7 30.062 20.664 15.256 1.00 0.00 C ATOM 99 O GLU A 7 31.209 20.287 15.007 1.00 0.00 O ATOM 100 CB GLU A 7 29.812 23.121 14.896 1.00 0.00 C ATOM 101 CG GLU A 7 29.286 24.194 13.935 1.00 0.00 C ATOM 102 CD GLU A 7 29.744 25.598 14.346 1.00 0.00 C ATOM 103 OE1 GLU A 7 30.270 25.759 15.439 1.00 0.00 O ATOM 104 OE2 GLU A 7 29.561 26.503 13.549 1.00 0.00 O ATOM 0 H GLU A 7 27.451 22.460 14.708 1.00 0.00 H new ATOM 0 HA GLU A 7 29.737 21.593 13.363 1.00 0.00 H new ATOM 0 HB2 GLU A 7 29.414 23.287 15.897 1.00 0.00 H new ATOM 0 HB3 GLU A 7 30.898 23.185 14.970 1.00 0.00 H new ATOM 0 HG2 GLU A 7 29.634 23.979 12.924 1.00 0.00 H new ATOM 0 HG3 GLU A 7 28.197 24.159 13.912 1.00 0.00 H new ATOM 111 N ILE A 8 29.354 20.167 16.271 1.00 0.00 N ATOM 112 CA ILE A 8 29.913 19.149 17.157 1.00 0.00 C ATOM 113 C ILE A 8 30.346 17.924 16.337 1.00 0.00 C ATOM 114 O ILE A 8 29.671 17.587 15.362 1.00 0.00 O ATOM 115 CB ILE A 8 28.860 18.744 18.198 1.00 0.00 C ATOM 116 CG1 ILE A 8 28.434 19.976 19.002 1.00 0.00 C ATOM 117 CG2 ILE A 8 29.436 17.699 19.159 1.00 0.00 C ATOM 118 CD1 ILE A 8 27.252 19.615 19.904 1.00 0.00 C ATOM 0 H ILE A 8 28.401 20.451 16.498 1.00 0.00 H new ATOM 0 HA ILE A 8 30.786 19.553 17.670 1.00 0.00 H new ATOM 0 HB ILE A 8 28.001 18.321 17.678 1.00 0.00 H new ATOM 0 HG12 ILE A 8 29.268 20.336 19.605 1.00 0.00 H new ATOM 0 HG13 ILE A 8 28.156 20.785 18.327 1.00 0.00 H new ATOM 0 HG21 ILE A 8 28.678 17.421 19.892 1.00 0.00 H new ATOM 0 HG22 ILE A 8 29.738 16.815 18.597 1.00 0.00 H new ATOM 0 HG23 ILE A 8 30.302 18.116 19.673 1.00 0.00 H new ATOM 0 HD11 ILE A 8 26.949 20.492 20.476 1.00 0.00 H new ATOM 0 HD12 ILE A 8 26.417 19.276 19.291 1.00 0.00 H new ATOM 0 HD13 ILE A 8 27.546 18.820 20.589 1.00 0.00 H new ATOM 130 N PRO A 9 31.428 17.254 16.684 1.00 0.00 N ATOM 131 CA PRO A 9 31.851 16.024 15.944 1.00 0.00 C ATOM 132 C PRO A 9 30.771 14.945 15.945 1.00 0.00 C ATOM 133 O PRO A 9 30.047 14.782 16.927 1.00 0.00 O ATOM 134 CB PRO A 9 33.107 15.539 16.677 1.00 0.00 C ATOM 135 CG PRO A 9 33.609 16.724 17.427 1.00 0.00 C ATOM 136 CD PRO A 9 32.378 17.558 17.772 1.00 0.00 C ATOM 0 HA PRO A 9 32.036 16.241 14.892 1.00 0.00 H new ATOM 0 HB2 PRO A 9 32.874 14.716 17.353 1.00 0.00 H new ATOM 0 HB3 PRO A 9 33.855 15.173 15.974 1.00 0.00 H new ATOM 0 HG2 PRO A 9 34.138 16.419 18.329 1.00 0.00 H new ATOM 0 HG3 PRO A 9 34.312 17.298 16.824 1.00 0.00 H new ATOM 0 HD2 PRO A 9 31.971 17.286 18.746 1.00 0.00 H new ATOM 0 HD3 PRO A 9 32.614 18.621 17.811 1.00 0.00 H new ATOM 144 N PHE A 10 30.669 14.212 14.840 1.00 0.00 N ATOM 145 CA PHE A 10 29.758 13.073 14.764 1.00 0.00 C ATOM 146 C PHE A 10 30.077 12.070 15.875 1.00 0.00 C ATOM 147 O PHE A 10 31.247 11.934 16.242 1.00 0.00 O ATOM 148 CB PHE A 10 29.885 12.390 13.401 1.00 0.00 C ATOM 149 CG PHE A 10 29.361 13.230 12.260 1.00 0.00 C ATOM 150 CD1 PHE A 10 30.218 14.110 11.589 1.00 0.00 C ATOM 151 CD2 PHE A 10 28.019 13.128 11.874 1.00 0.00 C ATOM 152 CE1 PHE A 10 29.732 14.890 10.532 1.00 0.00 C ATOM 153 CE2 PHE A 10 27.534 13.907 10.818 1.00 0.00 C ATOM 154 CZ PHE A 10 28.390 14.789 10.147 1.00 0.00 C ATOM 0 H PHE A 10 31.203 14.385 13.988 1.00 0.00 H new ATOM 0 HA PHE A 10 28.737 13.432 14.890 1.00 0.00 H new ATOM 0 HB2 PHE A 10 30.933 12.153 13.217 1.00 0.00 H new ATOM 0 HB3 PHE A 10 29.344 11.444 13.425 1.00 0.00 H new ATOM 0 HD1 PHE A 10 31.253 14.188 11.886 1.00 0.00 H new ATOM 0 HD2 PHE A 10 27.358 12.448 12.391 1.00 0.00 H new ATOM 0 HE1 PHE A 10 30.393 15.569 10.014 1.00 0.00 H new ATOM 0 HE2 PHE A 10 26.499 13.828 10.520 1.00 0.00 H new ATOM 0 HZ PHE A 10 28.015 15.391 9.333 1.00 0.00 H new ATOM 164 N PRO A 11 29.101 11.370 16.419 1.00 0.00 N ATOM 165 CA PRO A 11 29.366 10.425 17.548 1.00 0.00 C ATOM 166 C PRO A 11 30.451 9.409 17.175 1.00 0.00 C ATOM 167 O PRO A 11 30.521 8.985 16.016 1.00 0.00 O ATOM 168 CB PRO A 11 28.023 9.727 17.790 1.00 0.00 C ATOM 169 CG PRO A 11 26.992 10.628 17.202 1.00 0.00 C ATOM 170 CD PRO A 11 27.671 11.369 16.052 1.00 0.00 C ATOM 0 HA PRO A 11 29.731 10.940 18.437 1.00 0.00 H new ATOM 0 HB2 PRO A 11 28.001 8.745 17.318 1.00 0.00 H new ATOM 0 HB3 PRO A 11 27.848 9.573 18.855 1.00 0.00 H new ATOM 0 HG2 PRO A 11 26.136 10.056 16.844 1.00 0.00 H new ATOM 0 HG3 PRO A 11 26.618 11.329 17.948 1.00 0.00 H new ATOM 0 HD2 PRO A 11 27.504 10.866 15.100 1.00 0.00 H new ATOM 0 HD3 PRO A 11 27.285 12.383 15.948 1.00 0.00 H new ATOM 178 N PRO A 12 31.298 9.006 18.103 1.00 0.00 N ATOM 179 CA PRO A 12 32.443 8.115 17.751 1.00 0.00 C ATOM 180 C PRO A 12 31.976 6.815 17.102 1.00 0.00 C ATOM 181 O PRO A 12 32.669 6.266 16.244 1.00 0.00 O ATOM 182 CB PRO A 12 33.152 7.847 19.087 1.00 0.00 C ATOM 183 CG PRO A 12 32.167 8.205 20.147 1.00 0.00 C ATOM 184 CD PRO A 12 31.266 9.282 19.551 1.00 0.00 C ATOM 0 HA PRO A 12 33.102 8.578 17.017 1.00 0.00 H new ATOM 0 HB2 PRO A 12 33.452 6.802 19.168 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.058 8.446 19.176 1.00 0.00 H new ATOM 0 HG2 PRO A 12 31.585 7.334 20.447 1.00 0.00 H new ATOM 0 HG3 PRO A 12 32.673 8.572 21.040 1.00 0.00 H new ATOM 0 HD2 PRO A 12 30.253 9.220 19.948 1.00 0.00 H new ATOM 0 HD3 PRO A 12 31.636 10.282 19.776 1.00 0.00 H new ATOM 192 N THR A 13 30.790 6.340 17.486 1.00 0.00 N ATOM 193 CA THR A 13 30.260 5.120 16.881 1.00 0.00 C ATOM 194 C THR A 13 30.081 5.291 15.374 1.00 0.00 C ATOM 195 O THR A 13 30.365 4.374 14.597 1.00 0.00 O ATOM 196 CB THR A 13 28.915 4.762 17.516 1.00 0.00 C ATOM 197 OG1 THR A 13 27.981 5.802 17.261 1.00 0.00 O ATOM 198 CG2 THR A 13 29.087 4.585 19.027 1.00 0.00 C ATOM 0 H THR A 13 30.193 6.768 18.194 1.00 0.00 H new ATOM 0 HA THR A 13 30.974 4.316 17.059 1.00 0.00 H new ATOM 0 HB THR A 13 28.549 3.830 17.086 1.00 0.00 H new ATOM 0 HG1 THR A 13 27.118 5.573 17.666 1.00 0.00 H new ATOM 0 HG21 THR A 13 28.127 4.330 19.475 1.00 0.00 H new ATOM 0 HG22 THR A 13 29.802 3.785 19.221 1.00 0.00 H new ATOM 0 HG23 THR A 13 29.456 5.514 19.463 1.00 0.00 H new ATOM 206 N SER A 14 29.664 6.486 14.950 1.00 0.00 N ATOM 207 CA SER A 14 29.561 6.763 13.520 1.00 0.00 C ATOM 208 C SER A 14 30.933 6.672 12.857 1.00 0.00 C ATOM 209 O SER A 14 31.067 6.152 11.746 1.00 0.00 O ATOM 210 CB SER A 14 28.975 8.157 13.290 1.00 0.00 C ATOM 211 OG SER A 14 29.964 9.136 13.583 1.00 0.00 O ATOM 0 H SER A 14 29.399 7.259 15.561 1.00 0.00 H new ATOM 0 HA SER A 14 28.901 6.018 13.076 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.641 8.258 12.257 1.00 0.00 H new ATOM 0 HB3 SER A 14 28.101 8.306 13.923 1.00 0.00 H new ATOM 0 HG SER A 14 29.946 9.343 14.541 1.00 0.00 H new ATOM 217 N ILE A 15 31.960 7.156 13.557 1.00 0.00 N ATOM 218 CA ILE A 15 33.318 7.056 13.032 1.00 0.00 C ATOM 219 C ILE A 15 33.707 5.596 12.805 1.00 0.00 C ATOM 220 O ILE A 15 34.425 5.281 11.855 1.00 0.00 O ATOM 221 CB ILE A 15 34.313 7.710 14.001 1.00 0.00 C ATOM 222 CG1 ILE A 15 33.894 9.154 14.328 1.00 0.00 C ATOM 223 CG2 ILE A 15 35.712 7.720 13.377 1.00 0.00 C ATOM 224 CD1 ILE A 15 33.793 10.006 13.056 1.00 0.00 C ATOM 0 H ILE A 15 31.880 7.610 14.467 1.00 0.00 H new ATOM 0 HA ILE A 15 33.350 7.579 12.076 1.00 0.00 H new ATOM 0 HB ILE A 15 34.321 7.130 14.924 1.00 0.00 H new ATOM 0 HG12 ILE A 15 32.933 9.149 14.842 1.00 0.00 H new ATOM 0 HG13 ILE A 15 34.618 9.599 15.010 1.00 0.00 H new ATOM 0 HG21 ILE A 15 36.415 8.185 14.068 1.00 0.00 H new ATOM 0 HG22 ILE A 15 36.027 6.697 13.173 1.00 0.00 H new ATOM 0 HG23 ILE A 15 35.691 8.286 12.445 1.00 0.00 H new ATOM 0 HD11 ILE A 15 33.495 11.021 13.320 1.00 0.00 H new ATOM 0 HD12 ILE A 15 34.762 10.031 12.557 1.00 0.00 H new ATOM 0 HD13 ILE A 15 33.050 9.573 12.386 1.00 0.00 H new ATOM 236 N LEU A 16 33.216 4.696 13.661 1.00 0.00 N ATOM 237 CA LEU A 16 33.469 3.274 13.453 1.00 0.00 C ATOM 238 C LEU A 16 32.903 2.812 12.112 1.00 0.00 C ATOM 239 O LEU A 16 33.518 2.003 11.410 1.00 0.00 O ATOM 240 CB LEU A 16 32.837 2.459 14.585 1.00 0.00 C ATOM 241 CG LEU A 16 33.239 0.989 14.448 1.00 0.00 C ATOM 242 CD1 LEU A 16 34.721 0.829 14.790 1.00 0.00 C ATOM 243 CD2 LEU A 16 32.401 0.142 15.408 1.00 0.00 C ATOM 0 H LEU A 16 32.656 4.921 14.483 1.00 0.00 H new ATOM 0 HA LEU A 16 34.548 3.116 13.449 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.162 2.847 15.551 1.00 0.00 H new ATOM 0 HB3 LEU A 16 31.752 2.554 14.552 1.00 0.00 H new ATOM 0 HG LEU A 16 33.066 0.659 13.423 1.00 0.00 H new ATOM 0 HD11 LEU A 16 35.006 -0.219 14.692 1.00 0.00 H new ATOM 0 HD12 LEU A 16 35.319 1.433 14.108 1.00 0.00 H new ATOM 0 HD13 LEU A 16 34.896 1.158 15.814 1.00 0.00 H new ATOM 0 HD21 LEU A 16 32.686 -0.906 15.312 1.00 0.00 H new ATOM 0 HD22 LEU A 16 32.575 0.473 16.432 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.344 0.255 15.165 1.00 0.00 H new ATOM 255 N LEU A 17 31.750 3.367 11.730 1.00 0.00 N ATOM 256 CA LEU A 17 31.189 3.058 10.418 1.00 0.00 C ATOM 257 C LEU A 17 32.152 3.482 9.308 1.00 0.00 C ATOM 258 O LEU A 17 32.320 2.774 8.311 1.00 0.00 O ATOM 259 CB LEU A 17 29.849 3.792 10.249 1.00 0.00 C ATOM 260 CG LEU A 17 28.878 3.030 9.330 1.00 0.00 C ATOM 261 CD1 LEU A 17 29.515 2.734 7.969 1.00 0.00 C ATOM 262 CD2 LEU A 17 28.455 1.716 9.993 1.00 0.00 C ATOM 0 H LEU A 17 31.201 4.015 12.295 1.00 0.00 H new ATOM 0 HA LEU A 17 31.031 1.982 10.348 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.387 3.931 11.227 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.031 4.785 9.838 1.00 0.00 H new ATOM 0 HG LEU A 17 28.004 3.661 9.169 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.803 2.195 7.344 1.00 0.00 H new ATOM 0 HD12 LEU A 17 29.788 3.671 7.483 1.00 0.00 H new ATOM 0 HD13 LEU A 17 30.408 2.125 8.110 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.768 1.182 9.337 1.00 0.00 H new ATOM 0 HD22 LEU A 17 29.336 1.100 10.175 1.00 0.00 H new ATOM 0 HD23 LEU A 17 27.960 1.929 10.940 1.00 0.00 H new ATOM 274 N LEU A 18 32.832 4.613 9.508 1.00 0.00 N ATOM 275 CA LEU A 18 33.846 5.041 8.547 1.00 0.00 C ATOM 276 C LEU A 18 34.969 4.012 8.431 1.00 0.00 C ATOM 277 O LEU A 18 35.529 3.819 7.351 1.00 0.00 O ATOM 278 CB LEU A 18 34.431 6.402 8.942 1.00 0.00 C ATOM 279 CG LEU A 18 33.306 7.432 9.091 1.00 0.00 C ATOM 280 CD1 LEU A 18 33.892 8.758 9.578 1.00 0.00 C ATOM 281 CD2 LEU A 18 32.626 7.653 7.737 1.00 0.00 C ATOM 0 H LEU A 18 32.703 5.234 10.306 1.00 0.00 H new ATOM 0 HA LEU A 18 33.357 5.132 7.577 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.980 6.313 9.879 1.00 0.00 H new ATOM 0 HB3 LEU A 18 35.142 6.735 8.186 1.00 0.00 H new ATOM 0 HG LEU A 18 32.575 7.064 9.811 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.093 9.492 9.684 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.378 8.609 10.542 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.623 9.120 8.855 1.00 0.00 H new ATOM 0 HD21 LEU A 18 31.827 8.386 7.847 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.358 8.020 7.018 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.208 6.711 7.382 1.00 0.00 H new ATOM 293 N LEU A 19 35.287 3.341 9.540 1.00 0.00 N ATOM 294 CA LEU A 19 36.294 2.283 9.503 1.00 0.00 C ATOM 295 C LEU A 19 35.884 1.170 8.539 1.00 0.00 C ATOM 296 O LEU A 19 36.717 0.611 7.823 1.00 0.00 O ATOM 297 CB LEU A 19 36.480 1.709 10.912 1.00 0.00 C ATOM 298 CG LEU A 19 37.754 0.852 10.973 1.00 0.00 C ATOM 299 CD1 LEU A 19 38.336 0.895 12.391 1.00 0.00 C ATOM 300 CD2 LEU A 19 37.425 -0.601 10.603 1.00 0.00 C ATOM 0 H LEU A 19 34.871 3.507 10.456 1.00 0.00 H new ATOM 0 HA LEU A 19 37.234 2.708 9.150 1.00 0.00 H new ATOM 0 HB2 LEU A 19 36.544 2.520 11.637 1.00 0.00 H new ATOM 0 HB3 LEU A 19 35.614 1.106 11.184 1.00 0.00 H new ATOM 0 HG LEU A 19 38.483 1.248 10.266 1.00 0.00 H new ATOM 0 HD11 LEU A 19 39.239 0.287 12.432 1.00 0.00 H new ATOM 0 HD12 LEU A 19 38.580 1.925 12.653 1.00 0.00 H new ATOM 0 HD13 LEU A 19 37.603 0.504 13.097 1.00 0.00 H new ATOM 0 HD21 LEU A 19 38.333 -1.203 10.648 1.00 0.00 H new ATOM 0 HD22 LEU A 19 36.691 -0.998 11.305 1.00 0.00 H new ATOM 0 HD23 LEU A 19 37.017 -0.636 9.593 1.00 0.00 H new ATOM 312 N ALA A 20 34.582 0.894 8.474 1.00 0.00 N ATOM 313 CA ALA A 20 34.078 -0.083 7.514 1.00 0.00 C ATOM 314 C ALA A 20 34.333 0.373 6.081 1.00 0.00 C ATOM 315 O ALA A 20 34.735 -0.416 5.223 1.00 0.00 O ATOM 316 CB ALA A 20 32.577 -0.291 7.725 1.00 0.00 C ATOM 0 H ALA A 20 33.870 1.325 9.063 1.00 0.00 H new ATOM 0 HA ALA A 20 34.607 -1.022 7.676 1.00 0.00 H new ATOM 0 HB1 ALA A 20 32.206 -1.021 7.006 1.00 0.00 H new ATOM 0 HB2 ALA A 20 32.399 -0.655 8.737 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.055 0.655 7.583 1.00 0.00 H new ATOM 322 N CYS A 21 34.139 1.668 5.837 1.00 0.00 N ATOM 323 CA CYS A 21 34.277 2.190 4.485 1.00 0.00 C ATOM 324 C CYS A 21 35.702 2.028 3.974 1.00 0.00 C ATOM 325 O CYS A 21 35.925 1.548 2.858 1.00 0.00 O ATOM 326 CB CYS A 21 33.892 3.669 4.456 1.00 0.00 C ATOM 327 SG CYS A 21 32.140 3.847 4.875 1.00 0.00 S ATOM 0 H CYS A 21 33.891 2.360 6.544 1.00 0.00 H new ATOM 0 HA CYS A 21 33.611 1.622 3.836 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.504 4.229 5.163 1.00 0.00 H new ATOM 0 HB3 CYS A 21 34.084 4.086 3.468 1.00 0.00 H new ATOM 0 HG CYS A 21 31.956 3.522 6.120 1.00 0.00 H new ATOM 333 N ILE A 22 36.672 2.413 4.803 1.00 0.00 N ATOM 334 CA ILE A 22 38.068 2.289 4.395 1.00 0.00 C ATOM 335 C ILE A 22 38.438 0.834 4.118 1.00 0.00 C ATOM 336 O ILE A 22 39.263 0.560 3.245 1.00 0.00 O ATOM 337 CB ILE A 22 39.010 2.894 5.440 1.00 0.00 C ATOM 338 CG1 ILE A 22 38.801 2.214 6.792 1.00 0.00 C ATOM 339 CG2 ILE A 22 38.719 4.390 5.580 1.00 0.00 C ATOM 340 CD1 ILE A 22 39.907 2.643 7.757 1.00 0.00 C ATOM 0 H ILE A 22 36.523 2.802 5.734 1.00 0.00 H new ATOM 0 HA ILE A 22 38.185 2.851 3.468 1.00 0.00 H new ATOM 0 HB ILE A 22 40.041 2.744 5.118 1.00 0.00 H new ATOM 0 HG12 ILE A 22 37.826 2.482 7.198 1.00 0.00 H new ATOM 0 HG13 ILE A 22 38.810 1.131 6.671 1.00 0.00 H new ATOM 0 HG21 ILE A 22 39.388 4.823 6.323 1.00 0.00 H new ATOM 0 HG22 ILE A 22 38.876 4.882 4.620 1.00 0.00 H new ATOM 0 HG23 ILE A 22 37.686 4.532 5.896 1.00 0.00 H new ATOM 0 HD11 ILE A 22 39.757 2.157 8.721 1.00 0.00 H new ATOM 0 HD12 ILE A 22 40.876 2.353 7.352 1.00 0.00 H new ATOM 0 HD13 ILE A 22 39.877 3.725 7.887 1.00 0.00 H new ATOM 352 N PHE A 23 37.815 -0.108 4.836 1.00 0.00 N ATOM 353 CA PHE A 23 38.046 -1.520 4.535 1.00 0.00 C ATOM 354 C PHE A 23 37.654 -1.842 3.094 1.00 0.00 C ATOM 355 O PHE A 23 38.322 -2.638 2.426 1.00 0.00 O ATOM 356 CB PHE A 23 37.236 -2.395 5.493 1.00 0.00 C ATOM 357 CG PHE A 23 37.506 -3.872 5.329 1.00 0.00 C ATOM 358 CD1 PHE A 23 38.589 -4.463 5.991 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.673 -4.650 4.517 1.00 0.00 C ATOM 360 CE1 PHE A 23 38.840 -5.832 5.839 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.923 -6.019 4.365 1.00 0.00 C ATOM 362 CZ PHE A 23 38.006 -6.610 5.026 1.00 0.00 C ATOM 0 H PHE A 23 37.169 0.075 5.604 1.00 0.00 H new ATOM 0 HA PHE A 23 39.109 -1.726 4.660 1.00 0.00 H new ATOM 0 HB2 PHE A 23 37.462 -2.103 6.519 1.00 0.00 H new ATOM 0 HB3 PHE A 23 36.174 -2.207 5.335 1.00 0.00 H new ATOM 0 HD1 PHE A 23 39.231 -3.863 6.619 1.00 0.00 H new ATOM 0 HD2 PHE A 23 35.837 -4.194 4.007 1.00 0.00 H new ATOM 0 HE1 PHE A 23 39.676 -6.288 6.348 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.280 -6.619 3.738 1.00 0.00 H new ATOM 0 HZ PHE A 23 38.199 -7.666 4.909 1.00 0.00 H new ATOM 372 N LEU A 24 36.586 -1.207 2.604 1.00 0.00 N ATOM 373 CA LEU A 24 36.230 -1.349 1.196 1.00 0.00 C ATOM 374 C LEU A 24 37.349 -0.843 0.290 1.00 0.00 C ATOM 375 O LEU A 24 37.648 -1.452 -0.738 1.00 0.00 O ATOM 376 CB LEU A 24 34.941 -0.570 0.915 1.00 0.00 C ATOM 377 CG LEU A 24 34.397 -0.928 -0.476 1.00 0.00 C ATOM 378 CD1 LEU A 24 32.872 -0.781 -0.489 1.00 0.00 C ATOM 379 CD2 LEU A 24 35.007 0.005 -1.531 1.00 0.00 C ATOM 0 H LEU A 24 35.968 -0.605 3.148 1.00 0.00 H new ATOM 0 HA LEU A 24 36.077 -2.407 0.984 1.00 0.00 H new ATOM 0 HB2 LEU A 24 34.195 -0.801 1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 24 35.135 0.501 0.973 1.00 0.00 H new ATOM 0 HG LEU A 24 34.665 -1.959 -0.707 1.00 0.00 H new ATOM 0 HD11 LEU A 24 32.490 -1.036 -1.478 1.00 0.00 H new ATOM 0 HD12 LEU A 24 32.436 -1.451 0.252 1.00 0.00 H new ATOM 0 HD13 LEU A 24 32.604 0.248 -0.251 1.00 0.00 H new ATOM 0 HD21 LEU A 24 34.617 -0.254 -2.515 1.00 0.00 H new ATOM 0 HD22 LEU A 24 34.746 1.037 -1.298 1.00 0.00 H new ATOM 0 HD23 LEU A 24 36.091 -0.105 -1.530 1.00 0.00 H new ATOM 391 N ILE A 25 38.013 0.236 0.703 1.00 0.00 N ATOM 392 CA ILE A 25 39.174 0.722 -0.047 1.00 0.00 C ATOM 393 C ILE A 25 40.281 -0.332 -0.110 1.00 0.00 C ATOM 394 O ILE A 25 41.006 -0.417 -1.102 1.00 0.00 O ATOM 395 CB ILE A 25 39.725 2.018 0.567 1.00 0.00 C ATOM 396 CG1 ILE A 25 38.607 3.061 0.733 1.00 0.00 C ATOM 397 CG2 ILE A 25 40.818 2.588 -0.341 1.00 0.00 C ATOM 398 CD1 ILE A 25 37.940 3.386 -0.611 1.00 0.00 C ATOM 0 H ILE A 25 37.776 0.780 1.532 1.00 0.00 H new ATOM 0 HA ILE A 25 38.836 0.929 -1.062 1.00 0.00 H new ATOM 0 HB ILE A 25 40.138 1.788 1.549 1.00 0.00 H new ATOM 0 HG12 ILE A 25 37.858 2.686 1.431 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.019 3.972 1.166 1.00 0.00 H new ATOM 0 HG21 ILE A 25 41.209 3.508 0.094 1.00 0.00 H new ATOM 0 HG22 ILE A 25 41.624 1.861 -0.440 1.00 0.00 H new ATOM 0 HG23 ILE A 25 40.399 2.801 -1.325 1.00 0.00 H new ATOM 0 HD11 ILE A 25 37.155 4.126 -0.458 1.00 0.00 H new ATOM 0 HD12 ILE A 25 38.685 3.784 -1.300 1.00 0.00 H new ATOM 0 HD13 ILE A 25 37.506 2.478 -1.031 1.00 0.00 H new ATOM 410 N ALA A 26 40.388 -1.161 0.929 1.00 0.00 N ATOM 411 CA ALA A 26 41.423 -2.188 0.956 1.00 0.00 C ATOM 412 C ALA A 26 41.228 -3.201 -0.167 1.00 0.00 C ATOM 413 O ALA A 26 42.149 -3.450 -0.951 1.00 0.00 O ATOM 414 CB ALA A 26 41.403 -2.913 2.304 1.00 0.00 C ATOM 0 H ALA A 26 39.781 -1.141 1.748 1.00 0.00 H new ATOM 0 HA ALA A 26 42.386 -1.697 0.814 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.179 -3.679 2.317 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.587 -2.197 3.105 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.429 -3.380 2.451 1.00 0.00 H new ATOM 420 N ILE A 27 40.027 -3.778 -0.257 1.00 0.00 N ATOM 421 CA ILE A 27 39.760 -4.721 -1.341 1.00 0.00 C ATOM 422 C ILE A 27 39.933 -4.056 -2.709 1.00 0.00 C ATOM 423 O ILE A 27 40.352 -4.706 -3.669 1.00 0.00 O ATOM 424 CB ILE A 27 38.367 -5.346 -1.197 1.00 0.00 C ATOM 425 CG1 ILE A 27 38.186 -6.430 -2.263 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.268 -4.292 -1.348 1.00 0.00 C ATOM 427 CD1 ILE A 27 37.006 -7.328 -1.888 1.00 0.00 C ATOM 0 H ILE A 27 39.250 -3.616 0.384 1.00 0.00 H new ATOM 0 HA ILE A 27 40.493 -5.525 -1.272 1.00 0.00 H new ATOM 0 HB ILE A 27 38.286 -5.781 -0.201 1.00 0.00 H new ATOM 0 HG12 ILE A 27 38.012 -5.971 -3.236 1.00 0.00 H new ATOM 0 HG13 ILE A 27 39.095 -7.025 -2.349 1.00 0.00 H new ATOM 0 HG21 ILE A 27 36.292 -4.766 -1.241 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.387 -3.529 -0.579 1.00 0.00 H new ATOM 0 HG23 ILE A 27 37.341 -3.829 -2.332 1.00 0.00 H new ATOM 0 HD11 ILE A 27 36.879 -8.099 -2.648 1.00 0.00 H new ATOM 0 HD12 ILE A 27 37.199 -7.798 -0.924 1.00 0.00 H new ATOM 0 HD13 ILE A 27 36.098 -6.728 -1.825 1.00 0.00 H new ATOM 439 N LEU A 28 39.652 -2.753 -2.797 1.00 0.00 N ATOM 440 CA LEU A 28 39.923 -2.017 -4.030 1.00 0.00 C ATOM 441 C LEU A 28 41.411 -2.056 -4.378 1.00 0.00 C ATOM 442 O LEU A 28 41.783 -2.166 -5.547 1.00 0.00 O ATOM 443 CB LEU A 28 39.458 -0.566 -3.871 1.00 0.00 C ATOM 444 CG LEU A 28 39.444 0.143 -5.235 1.00 0.00 C ATOM 445 CD1 LEU A 28 38.359 1.225 -5.245 1.00 0.00 C ATOM 446 CD2 LEU A 28 40.810 0.793 -5.498 1.00 0.00 C ATOM 0 H LEU A 28 39.245 -2.197 -2.045 1.00 0.00 H new ATOM 0 HA LEU A 28 39.375 -2.490 -4.845 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.461 -0.543 -3.431 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.121 -0.038 -3.186 1.00 0.00 H new ATOM 0 HG LEU A 28 39.235 -0.590 -6.014 1.00 0.00 H new ATOM 0 HD11 LEU A 28 38.353 1.725 -6.214 1.00 0.00 H new ATOM 0 HD12 LEU A 28 37.386 0.767 -5.067 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.565 1.954 -4.462 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.794 1.294 -6.466 1.00 0.00 H new ATOM 0 HD22 LEU A 28 41.023 1.522 -4.716 1.00 0.00 H new ATOM 0 HD23 LEU A 28 41.584 0.025 -5.499 1.00 0.00 H new ATOM 458 N ALA A 29 42.265 -2.046 -3.354 1.00 0.00 N ATOM 459 CA ALA A 29 43.700 -2.168 -3.582 1.00 0.00 C ATOM 460 C ALA A 29 44.031 -3.499 -4.249 1.00 0.00 C ATOM 461 O ALA A 29 44.872 -3.563 -5.148 1.00 0.00 O ATOM 462 CB ALA A 29 44.450 -2.063 -2.253 1.00 0.00 C ATOM 0 H ALA A 29 41.992 -1.956 -2.375 1.00 0.00 H new ATOM 0 HA ALA A 29 44.011 -1.359 -4.242 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.521 -2.155 -2.432 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.241 -1.098 -1.792 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.123 -2.861 -1.587 1.00 0.00 H new ATOM 468 N ALA A 30 43.329 -4.555 -3.840 1.00 0.00 N ATOM 469 CA ALA A 30 43.561 -5.869 -4.432 1.00 0.00 C ATOM 470 C ALA A 30 43.279 -5.841 -5.931 1.00 0.00 C ATOM 471 O ALA A 30 44.030 -6.414 -6.727 1.00 0.00 O ATOM 472 CB ALA A 30 42.660 -6.908 -3.761 1.00 0.00 C ATOM 0 H ALA A 30 42.610 -4.528 -3.117 1.00 0.00 H new ATOM 0 HA ALA A 30 44.606 -6.137 -4.277 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.838 -7.886 -4.207 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.884 -6.949 -2.695 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.616 -6.629 -3.902 1.00 0.00 H new ATOM 478 N SER A 31 42.218 -5.135 -6.320 1.00 0.00 N ATOM 479 CA SER A 31 41.925 -4.976 -7.743 1.00 0.00 C ATOM 480 C SER A 31 43.073 -4.267 -8.464 1.00 0.00 C ATOM 481 O SER A 31 43.384 -4.582 -9.615 1.00 0.00 O ATOM 482 CB SER A 31 40.622 -4.196 -7.940 1.00 0.00 C ATOM 483 OG SER A 31 40.867 -2.805 -7.778 1.00 0.00 O ATOM 0 H SER A 31 41.562 -4.675 -5.688 1.00 0.00 H new ATOM 0 HA SER A 31 41.810 -5.971 -8.173 1.00 0.00 H new ATOM 0 HB2 SER A 31 40.217 -4.390 -8.933 1.00 0.00 H new ATOM 0 HB3 SER A 31 39.875 -4.530 -7.220 1.00 0.00 H new ATOM 0 HG SER A 31 41.193 -2.634 -6.870 1.00 0.00 H new ATOM 489 N ALA A 32 43.726 -3.328 -7.779 1.00 0.00 N ATOM 490 CA ALA A 32 44.869 -2.643 -8.370 1.00 0.00 C ATOM 491 C ALA A 32 45.982 -3.633 -8.696 1.00 0.00 C ATOM 492 O ALA A 32 46.634 -3.523 -9.738 1.00 0.00 O ATOM 493 CB ALA A 32 45.396 -1.579 -7.406 1.00 0.00 C ATOM 0 H ALA A 32 43.487 -3.030 -6.833 1.00 0.00 H new ATOM 0 HA ALA A 32 44.542 -2.167 -9.294 1.00 0.00 H new ATOM 0 HB1 ALA A 32 46.250 -1.072 -7.855 1.00 0.00 H new ATOM 0 HB2 ALA A 32 44.610 -0.853 -7.200 1.00 0.00 H new ATOM 0 HB3 ALA A 32 45.705 -2.053 -6.474 1.00 0.00 H new ATOM 499 N LEU A 33 46.191 -4.609 -7.811 1.00 0.00 N ATOM 500 CA LEU A 33 47.222 -5.613 -8.065 1.00 0.00 C ATOM 501 C LEU A 33 46.930 -6.375 -9.356 1.00 0.00 C ATOM 502 O LEU A 33 47.848 -6.696 -10.115 1.00 0.00 O ATOM 503 CB LEU A 33 47.305 -6.600 -6.888 1.00 0.00 C ATOM 504 CG LEU A 33 48.246 -6.101 -5.776 1.00 0.00 C ATOM 505 CD1 LEU A 33 49.691 -6.062 -6.281 1.00 0.00 C ATOM 506 CD2 LEU A 33 47.837 -4.707 -5.287 1.00 0.00 C ATOM 0 H LEU A 33 45.677 -4.724 -6.938 1.00 0.00 H new ATOM 0 HA LEU A 33 48.177 -5.099 -8.171 1.00 0.00 H new ATOM 0 HB2 LEU A 33 46.308 -6.756 -6.475 1.00 0.00 H new ATOM 0 HB3 LEU A 33 47.654 -7.567 -7.251 1.00 0.00 H new ATOM 0 HG LEU A 33 48.171 -6.797 -4.941 1.00 0.00 H new ATOM 0 HD11 LEU A 33 50.345 -5.707 -5.485 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.998 -7.063 -6.584 1.00 0.00 H new ATOM 0 HD13 LEU A 33 49.760 -5.388 -7.135 1.00 0.00 H new ATOM 0 HD21 LEU A 33 48.520 -4.382 -4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 33 47.878 -4.003 -6.118 1.00 0.00 H new ATOM 0 HD23 LEU A 33 46.822 -4.743 -4.892 1.00 0.00 H new ATOM 518 N TRP A 34 45.648 -6.635 -9.627 1.00 0.00 N ATOM 519 CA TRP A 34 45.279 -7.215 -10.920 1.00 0.00 C ATOM 520 C TRP A 34 45.690 -6.305 -12.079 1.00 0.00 C ATOM 521 O TRP A 34 46.059 -6.779 -13.156 1.00 0.00 O ATOM 522 CB TRP A 34 43.777 -7.504 -10.982 1.00 0.00 C ATOM 523 CG TRP A 34 43.377 -8.709 -10.193 1.00 0.00 C ATOM 524 CD1 TRP A 34 42.648 -8.689 -9.053 1.00 0.00 C ATOM 525 CD2 TRP A 34 43.676 -10.111 -10.460 1.00 0.00 C ATOM 526 NE1 TRP A 34 42.478 -9.985 -8.606 1.00 0.00 N ATOM 527 CE2 TRP A 34 43.092 -10.899 -9.438 1.00 0.00 C ATOM 528 CE3 TRP A 34 44.388 -10.769 -11.479 1.00 0.00 C ATOM 529 CZ2 TRP A 34 43.212 -12.291 -9.430 1.00 0.00 C ATOM 530 CZ3 TRP A 34 44.510 -12.166 -11.474 1.00 0.00 C ATOM 531 CH2 TRP A 34 43.925 -12.926 -10.452 1.00 0.00 C ATOM 0 H TRP A 34 44.870 -6.460 -8.991 1.00 0.00 H new ATOM 0 HA TRP A 34 45.819 -8.156 -11.020 1.00 0.00 H new ATOM 0 HB2 TRP A 34 43.231 -6.637 -10.611 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.483 -7.645 -12.022 1.00 0.00 H new ATOM 0 HD1 TRP A 34 42.262 -7.803 -8.571 1.00 0.00 H new ATOM 0 HE1 TRP A 34 41.961 -10.236 -7.763 1.00 0.00 H new ATOM 0 HE3 TRP A 34 44.844 -10.194 -12.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 42.758 -12.872 -8.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 45.058 -12.659 -12.263 1.00 0.00 H new ATOM 0 HH2 TRP A 34 44.025 -14.001 -10.454 1.00 0.00 H new ATOM 542 N ALA A 35 45.681 -4.993 -11.841 1.00 0.00 N ATOM 543 CA ALA A 35 46.172 -4.050 -12.840 1.00 0.00 C ATOM 544 C ALA A 35 47.646 -4.302 -13.145 1.00 0.00 C ATOM 545 O ALA A 35 48.085 -4.170 -14.287 1.00 0.00 O ATOM 546 CB ALA A 35 45.993 -2.616 -12.338 1.00 0.00 C ATOM 0 H ALA A 35 45.344 -4.566 -10.978 1.00 0.00 H new ATOM 0 HA ALA A 35 45.596 -4.192 -13.754 1.00 0.00 H new ATOM 0 HB1 ALA A 35 46.362 -1.919 -13.090 1.00 0.00 H new ATOM 0 HB2 ALA A 35 44.936 -2.424 -12.153 1.00 0.00 H new ATOM 0 HB3 ALA A 35 46.553 -2.482 -11.413 1.00 0.00 H new ATOM 552 N ALA A 36 48.410 -4.657 -12.114 1.00 0.00 N ATOM 553 CA ALA A 36 49.805 -5.035 -12.313 1.00 0.00 C ATOM 554 C ALA A 36 49.927 -6.263 -13.215 1.00 0.00 C ATOM 555 O ALA A 36 50.863 -6.369 -14.006 1.00 0.00 O ATOM 556 CB ALA A 36 50.461 -5.327 -10.963 1.00 0.00 C ATOM 0 H ALA A 36 48.091 -4.690 -11.146 1.00 0.00 H new ATOM 0 HA ALA A 36 50.312 -4.202 -12.799 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.503 -5.609 -11.118 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.415 -4.436 -10.336 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.933 -6.144 -10.471 1.00 0.00 H new ATOM 562 N ALA A 37 48.984 -7.195 -13.081 1.00 0.00 N ATOM 563 CA ALA A 37 48.954 -8.367 -13.956 1.00 0.00 C ATOM 564 C ALA A 37 48.792 -7.977 -15.426 1.00 0.00 C ATOM 565 O ALA A 37 49.319 -8.649 -16.313 1.00 0.00 O ATOM 566 CB ALA A 37 47.803 -9.287 -13.546 1.00 0.00 C ATOM 0 H ALA A 37 48.240 -7.163 -12.384 1.00 0.00 H new ATOM 0 HA ALA A 37 49.907 -8.884 -13.848 1.00 0.00 H new ATOM 0 HB1 ALA A 37 47.784 -10.159 -14.200 1.00 0.00 H new ATOM 0 HB2 ALA A 37 47.945 -9.610 -12.515 1.00 0.00 H new ATOM 0 HB3 ALA A 37 46.859 -8.749 -13.631 1.00 0.00 H new ATOM 572 N TRP A 38 48.063 -6.893 -15.679 1.00 0.00 N ATOM 573 CA TRP A 38 47.893 -6.392 -17.043 1.00 0.00 C ATOM 574 C TRP A 38 49.229 -6.085 -17.727 1.00 0.00 C ATOM 575 O TRP A 38 49.315 -6.105 -18.954 1.00 0.00 O ATOM 576 CB TRP A 38 47.033 -5.129 -17.033 1.00 0.00 C ATOM 577 CG TRP A 38 46.663 -4.654 -18.403 1.00 0.00 C ATOM 578 CD1 TRP A 38 47.202 -3.580 -19.024 1.00 0.00 C ATOM 579 CD2 TRP A 38 45.689 -5.218 -19.330 1.00 0.00 C ATOM 580 NE1 TRP A 38 46.622 -3.446 -20.271 1.00 0.00 N ATOM 581 CE2 TRP A 38 45.684 -4.431 -20.508 1.00 0.00 C ATOM 582 CE3 TRP A 38 44.819 -6.320 -19.266 1.00 0.00 C ATOM 583 CZ2 TRP A 38 44.844 -4.730 -21.584 1.00 0.00 C ATOM 584 CZ3 TRP A 38 43.975 -6.623 -20.344 1.00 0.00 C ATOM 585 CH2 TRP A 38 43.987 -5.831 -21.501 1.00 0.00 C ATOM 0 H TRP A 38 47.583 -6.347 -14.964 1.00 0.00 H new ATOM 0 HA TRP A 38 47.402 -7.182 -17.611 1.00 0.00 H new ATOM 0 HB2 TRP A 38 46.123 -5.322 -16.465 1.00 0.00 H new ATOM 0 HB3 TRP A 38 47.571 -4.336 -16.514 1.00 0.00 H new ATOM 0 HD1 TRP A 38 47.962 -2.933 -18.612 1.00 0.00 H new ATOM 0 HE1 TRP A 38 46.858 -2.709 -20.936 1.00 0.00 H new ATOM 0 HE3 TRP A 38 44.800 -6.938 -18.380 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 44.857 -4.116 -22.472 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 43.311 -7.473 -20.283 1.00 0.00 H new ATOM 0 HH2 TRP A 38 43.335 -6.072 -22.327 1.00 0.00 H new ATOM 596 N HIS A 39 50.267 -5.802 -16.942 1.00 0.00 N ATOM 597 CA HIS A 39 51.563 -5.430 -17.508 1.00 0.00 C ATOM 598 C HIS A 39 52.105 -6.490 -18.470 1.00 0.00 C ATOM 599 O HIS A 39 52.891 -6.168 -19.362 1.00 0.00 O ATOM 600 CB HIS A 39 52.573 -5.209 -16.380 1.00 0.00 C ATOM 601 CG HIS A 39 52.229 -4.046 -15.489 1.00 0.00 C ATOM 602 ND1 HIS A 39 52.816 -3.869 -14.248 1.00 0.00 N ATOM 603 CD2 HIS A 39 51.358 -2.996 -15.646 1.00 0.00 C ATOM 604 CE1 HIS A 39 52.299 -2.750 -13.710 1.00 0.00 C ATOM 605 NE2 HIS A 39 51.405 -2.177 -14.520 1.00 0.00 N ATOM 0 H HIS A 39 50.238 -5.823 -15.923 1.00 0.00 H new ATOM 0 HA HIS A 39 51.417 -4.511 -18.076 1.00 0.00 H new ATOM 0 HB2 HIS A 39 52.635 -6.114 -15.776 1.00 0.00 H new ATOM 0 HB3 HIS A 39 53.560 -5.046 -16.813 1.00 0.00 H new ATOM 0 HD2 HIS A 39 50.732 -2.830 -16.510 1.00 0.00 H new ATOM 0 HE1 HIS A 39 52.574 -2.362 -12.740 1.00 0.00 H new ATOM 0 HE2 HIS A 39 50.872 -1.324 -14.351 1.00 0.00 H new ATOM 613 N GLY A 40 51.694 -7.745 -18.297 1.00 0.00 N ATOM 614 CA GLY A 40 52.154 -8.815 -19.176 1.00 0.00 C ATOM 615 C GLY A 40 53.673 -8.935 -19.137 1.00 0.00 C ATOM 616 O GLY A 40 54.302 -8.645 -18.119 1.00 0.00 O ATOM 0 H GLY A 40 51.050 -8.043 -17.564 1.00 0.00 H new ATOM 0 HA2 GLY A 40 51.703 -9.760 -18.873 1.00 0.00 H new ATOM 0 HA3 GLY A 40 51.827 -8.619 -20.197 1.00 0.00 H new ATOM 620 N GLN A 41 54.258 -9.361 -20.252 1.00 0.00 N ATOM 621 CA GLN A 41 55.707 -9.515 -20.336 1.00 0.00 C ATOM 622 C GLN A 41 56.409 -8.203 -19.999 1.00 0.00 C ATOM 623 O GLN A 41 55.913 -7.121 -20.316 1.00 0.00 O ATOM 624 CB GLN A 41 56.103 -9.957 -21.746 1.00 0.00 C ATOM 625 CG GLN A 41 55.515 -11.342 -22.033 1.00 0.00 C ATOM 626 CD GLN A 41 55.822 -11.769 -23.466 1.00 0.00 C ATOM 627 OE1 GLN A 41 56.156 -10.938 -24.313 1.00 0.00 O ATOM 628 NE2 GLN A 41 55.726 -13.029 -23.793 1.00 0.00 N ATOM 0 H GLN A 41 53.755 -9.605 -21.105 1.00 0.00 H new ATOM 0 HA GLN A 41 56.014 -10.273 -19.615 1.00 0.00 H new ATOM 0 HB2 GLN A 41 55.740 -9.237 -22.479 1.00 0.00 H new ATOM 0 HB3 GLN A 41 57.189 -9.985 -21.838 1.00 0.00 H new ATOM 0 HG2 GLN A 41 55.927 -12.070 -21.334 1.00 0.00 H new ATOM 0 HG3 GLN A 41 54.437 -11.325 -21.876 1.00 0.00 H new ATOM 0 HE21 GLN A 41 55.450 -13.718 -23.093 1.00 0.00 H new ATOM 0 HE22 GLN A 41 55.927 -13.325 -24.748 1.00 0.00 H new ATOM 637 N LYS A 42 57.567 -8.306 -19.354 1.00 0.00 N ATOM 638 CA LYS A 42 58.326 -7.123 -18.966 1.00 0.00 C ATOM 639 C LYS A 42 58.630 -6.252 -20.191 1.00 0.00 C ATOM 640 O LYS A 42 58.832 -6.793 -21.280 1.00 0.00 O ATOM 641 CB LYS A 42 59.639 -7.541 -18.301 1.00 0.00 C ATOM 642 CG LYS A 42 59.338 -8.284 -16.998 1.00 0.00 C ATOM 643 CD LYS A 42 60.543 -9.144 -16.610 1.00 0.00 C ATOM 644 CE LYS A 42 61.592 -8.272 -15.919 1.00 0.00 C ATOM 645 NZ LYS A 42 62.686 -9.135 -15.392 1.00 0.00 N ATOM 0 H LYS A 42 57.998 -9.192 -19.090 1.00 0.00 H new ATOM 0 HA LYS A 42 57.727 -6.546 -18.262 1.00 0.00 H new ATOM 0 HB2 LYS A 42 60.212 -8.181 -18.973 1.00 0.00 H new ATOM 0 HB3 LYS A 42 60.252 -6.663 -18.098 1.00 0.00 H new ATOM 0 HG2 LYS A 42 59.116 -7.571 -16.204 1.00 0.00 H new ATOM 0 HG3 LYS A 42 58.455 -8.911 -17.120 1.00 0.00 H new ATOM 0 HD2 LYS A 42 60.229 -9.949 -15.946 1.00 0.00 H new ATOM 0 HD3 LYS A 42 60.970 -9.611 -17.497 1.00 0.00 H new ATOM 0 HE2 LYS A 42 61.996 -7.544 -16.622 1.00 0.00 H new ATOM 0 HE3 LYS A 42 61.134 -7.709 -15.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 63.400 -8.542 -14.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 62.294 -9.813 -14.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 63.129 -9.653 -16.178 1.00 0.00 H new ATOM 659 N PRO A 43 58.669 -4.941 -20.059 1.00 0.00 N ATOM 660 CA PRO A 43 58.947 -4.049 -21.227 1.00 0.00 C ATOM 661 C PRO A 43 60.272 -4.394 -21.900 1.00 0.00 C ATOM 662 O PRO A 43 61.230 -4.797 -21.240 1.00 0.00 O ATOM 663 CB PRO A 43 58.976 -2.630 -20.640 1.00 0.00 C ATOM 664 CG PRO A 43 59.148 -2.805 -19.171 1.00 0.00 C ATOM 665 CD PRO A 43 58.508 -4.146 -18.825 1.00 0.00 C ATOM 0 HA PRO A 43 58.191 -4.158 -22.005 1.00 0.00 H new ATOM 0 HB2 PRO A 43 59.794 -2.048 -21.063 1.00 0.00 H new ATOM 0 HB3 PRO A 43 58.054 -2.094 -20.865 1.00 0.00 H new ATOM 0 HG2 PRO A 43 60.203 -2.795 -18.899 1.00 0.00 H new ATOM 0 HG3 PRO A 43 58.670 -1.993 -18.623 1.00 0.00 H new ATOM 0 HD2 PRO A 43 59.003 -4.619 -17.977 1.00 0.00 H new ATOM 0 HD3 PRO A 43 57.458 -4.031 -18.557 1.00 0.00 H new ATOM 673 N GLY A 44 60.320 -4.235 -23.219 1.00 0.00 N ATOM 674 CA GLY A 44 61.535 -4.529 -23.973 1.00 0.00 C ATOM 675 C GLY A 44 62.717 -3.730 -23.434 1.00 0.00 C ATOM 676 O GLY A 44 62.559 -2.594 -22.988 1.00 0.00 O ATOM 0 H GLY A 44 59.538 -3.907 -23.785 1.00 0.00 H new ATOM 0 HA2 GLY A 44 61.755 -5.595 -23.915 1.00 0.00 H new ATOM 0 HA3 GLY A 44 61.381 -4.292 -25.026 1.00 0.00 H new ATOM 680 N THR A 45 63.902 -4.332 -23.479 1.00 0.00 N ATOM 681 CA THR A 45 65.105 -3.673 -22.978 1.00 0.00 C ATOM 682 C THR A 45 65.316 -2.330 -23.671 1.00 0.00 C ATOM 683 O THR A 45 65.012 -2.175 -24.853 1.00 0.00 O ATOM 684 CB THR A 45 66.326 -4.566 -23.209 1.00 0.00 C ATOM 685 OG1 THR A 45 67.493 -3.897 -22.754 1.00 0.00 O ATOM 686 CG2 THR A 45 66.464 -4.880 -24.700 1.00 0.00 C ATOM 0 H THR A 45 64.055 -5.268 -23.854 1.00 0.00 H new ATOM 0 HA THR A 45 64.978 -3.499 -21.910 1.00 0.00 H new ATOM 0 HB THR A 45 66.201 -5.498 -22.657 1.00 0.00 H new ATOM 0 HG1 THR A 45 68.276 -4.469 -22.900 1.00 0.00 H new ATOM 0 HG21 THR A 45 67.335 -5.516 -24.859 1.00 0.00 H new ATOM 0 HG22 THR A 45 65.569 -5.397 -25.047 1.00 0.00 H new ATOM 0 HG23 THR A 45 66.586 -3.951 -25.258 1.00 0.00 H new ATOM 694 N HIS A 46 65.839 -1.362 -22.925 1.00 0.00 N ATOM 695 CA HIS A 46 66.082 -0.033 -23.474 1.00 0.00 C ATOM 696 C HIS A 46 66.999 -0.115 -24.690 1.00 0.00 C ATOM 697 O HIS A 46 68.113 -0.589 -24.537 1.00 0.00 O ATOM 698 CB HIS A 46 66.722 0.861 -22.410 1.00 0.00 C ATOM 699 CG HIS A 46 65.853 1.066 -21.200 1.00 0.00 C ATOM 700 ND1 HIS A 46 65.941 0.254 -20.081 1.00 0.00 N ATOM 701 CD2 HIS A 46 64.873 1.987 -20.918 1.00 0.00 C ATOM 702 CE1 HIS A 46 65.040 0.695 -19.185 1.00 0.00 C ATOM 703 NE2 HIS A 46 64.361 1.751 -19.644 1.00 0.00 N ATOM 704 OXT HIS A 46 66.574 0.298 -25.757 1.00 0.00 O ATOM 0 H HIS A 46 66.101 -1.472 -21.945 1.00 0.00 H new ATOM 0 HA HIS A 46 65.127 0.393 -23.781 1.00 0.00 H new ATOM 0 HB2 HIS A 46 67.669 0.420 -22.098 1.00 0.00 H new ATOM 0 HB3 HIS A 46 66.952 1.831 -22.851 1.00 0.00 H new ATOM 0 HD2 HIS A 46 64.549 2.774 -21.583 1.00 0.00 H new ATOM 0 HE1 HIS A 46 64.884 0.250 -18.213 1.00 0.00 H new ATOM 0 HE2 HIS A 46 63.626 2.272 -19.165 1.00 0.00 H new TER 712 HIS A 46