USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 337 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: X 34 GLN : amide:sc= -0.389 K(o=-0.39,f=-5.8!) USER MOD Set 1.2: X 38 TYR OH : rot 180:sc= 0 USER MOD Single : X 13 SER OG : rot 149:sc= -0.993 USER MOD Single : X 15 SER OG : rot 180:sc= 0 USER MOD Single : X 16 GLN :FLIP amide:sc= -1.09 F(o=-1.7,f=-1.1) USER MOD Single : X 17 MET CE :methyl -158:sc= -0.0941 (180deg=-0.538) USER MOD Single : X 19 SER OG : rot -75:sc= 0.538 USER MOD Single : X 20 MET CE :methyl -141:sc= -0.269 (180deg=-1.94) USER MOD Single : X 23 SER OG : rot 180:sc= -0.0173 USER MOD Single : X 30 THR OG1 : rot 180:sc= 0.0121 USER MOD Single : X 35 THR OG1 : rot 180:sc= 0 USER MOD Single : X 36 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0176) USER MOD Single : X 37 ASN : amide:sc= -0.72 X(o=-0.72,f=-0.7) USER MOD Single : X 46 THR OG1 : rot 115:sc= 1.89 USER MOD Single : X 48 GLN : amide:sc= -0.629 X(o=-0.63,f=-0.22) USER MOD Single : X 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA X 6 30.159 6.513 -1.982 1.00 0.00 N ATOM 65 CA ALA X 6 29.872 7.681 -1.154 1.00 0.00 C ATOM 66 C ALA X 6 28.975 7.287 0.002 1.00 0.00 C ATOM 67 O ALA X 6 28.088 8.038 0.416 1.00 0.00 O ATOM 68 CB ALA X 6 29.222 8.788 -1.967 1.00 0.00 C ATOM 0 HA ALA X 6 30.816 8.061 -0.765 1.00 0.00 H new ATOM 0 HB1 ALA X 6 29.021 9.643 -1.322 1.00 0.00 H new ATOM 0 HB2 ALA X 6 29.892 9.090 -2.772 1.00 0.00 H new ATOM 0 HB3 ALA X 6 28.286 8.426 -2.392 1.00 0.00 H new ATOM 74 N ASP X 7 29.280 6.145 0.575 1.00 0.00 N ATOM 75 CA ASP X 7 28.592 5.672 1.755 1.00 0.00 C ATOM 76 C ASP X 7 29.393 6.115 2.962 1.00 0.00 C ATOM 77 O ASP X 7 30.604 6.234 2.853 1.00 0.00 O ATOM 78 CB ASP X 7 28.470 4.138 1.689 1.00 0.00 C ATOM 79 CG ASP X 7 27.810 3.523 2.904 1.00 0.00 C ATOM 80 OD1 ASP X 7 28.470 3.430 3.954 1.00 0.00 O ATOM 81 OD2 ASP X 7 26.628 3.141 2.810 1.00 0.00 O ATOM 0 H ASP X 7 30.011 5.519 0.237 1.00 0.00 H new ATOM 0 HA ASP X 7 27.584 6.082 1.823 1.00 0.00 H new ATOM 0 HB2 ASP X 7 27.899 3.867 0.801 1.00 0.00 H new ATOM 0 HB3 ASP X 7 29.465 3.709 1.572 1.00 0.00 H new ATOM 86 N PRO X 8 28.747 6.402 4.106 1.00 0.00 N ATOM 87 CA PRO X 8 29.440 6.857 5.324 1.00 0.00 C ATOM 88 C PRO X 8 30.708 6.049 5.620 1.00 0.00 C ATOM 89 O PRO X 8 31.678 6.568 6.174 1.00 0.00 O ATOM 90 CB PRO X 8 28.400 6.623 6.416 1.00 0.00 C ATOM 91 CG PRO X 8 27.082 6.764 5.730 1.00 0.00 C ATOM 92 CD PRO X 8 27.287 6.339 4.295 1.00 0.00 C ATOM 0 HA PRO X 8 29.779 7.890 5.238 1.00 0.00 H new ATOM 0 HB2 PRO X 8 28.510 5.634 6.860 1.00 0.00 H new ATOM 0 HB3 PRO X 8 28.505 7.348 7.223 1.00 0.00 H new ATOM 0 HG2 PRO X 8 26.327 6.143 6.213 1.00 0.00 H new ATOM 0 HG3 PRO X 8 26.728 7.794 5.781 1.00 0.00 H new ATOM 0 HD2 PRO X 8 26.905 5.333 4.119 1.00 0.00 H new ATOM 0 HD3 PRO X 8 26.767 7.003 3.605 1.00 0.00 H new ATOM 100 N ARG X 9 30.694 4.783 5.220 1.00 0.00 N ATOM 101 CA ARG X 9 31.830 3.889 5.403 1.00 0.00 C ATOM 102 C ARG X 9 32.869 4.026 4.288 1.00 0.00 C ATOM 103 O ARG X 9 34.039 3.717 4.487 1.00 0.00 O ATOM 104 CB ARG X 9 31.331 2.450 5.439 1.00 0.00 C ATOM 105 CG ARG X 9 30.456 2.151 6.641 1.00 0.00 C ATOM 106 CD ARG X 9 30.100 0.675 6.728 1.00 0.00 C ATOM 107 NE ARG X 9 29.224 0.235 5.639 1.00 0.00 N ATOM 108 CZ ARG X 9 27.955 0.626 5.491 1.00 0.00 C ATOM 109 NH1 ARG X 9 27.422 1.494 6.341 1.00 0.00 N ATOM 110 NH2 ARG X 9 27.221 0.144 4.499 1.00 0.00 N ATOM 0 H ARG X 9 29.895 4.348 4.760 1.00 0.00 H new ATOM 0 HA ARG X 9 32.314 4.162 6.341 1.00 0.00 H new ATOM 0 HB2 ARG X 9 30.769 2.244 4.528 1.00 0.00 H new ATOM 0 HB3 ARG X 9 32.187 1.775 5.444 1.00 0.00 H new ATOM 0 HG2 ARG X 9 30.973 2.454 7.551 1.00 0.00 H new ATOM 0 HG3 ARG X 9 29.542 2.742 6.581 1.00 0.00 H new ATOM 0 HD2 ARG X 9 31.016 0.084 6.712 1.00 0.00 H new ATOM 0 HD3 ARG X 9 29.611 0.480 7.682 1.00 0.00 H new ATOM 0 HE ARG X 9 29.608 -0.411 4.950 1.00 0.00 H new ATOM 0 HH11 ARG X 9 27.981 1.864 7.109 1.00 0.00 H new ATOM 0 HH12 ARG X 9 26.453 1.791 6.226 1.00 0.00 H new ATOM 0 HH21 ARG X 9 27.624 -0.527 3.846 1.00 0.00 H new ATOM 0 HH22 ARG X 9 26.252 0.444 4.389 1.00 0.00 H new ATOM 124 N LEU X 10 32.426 4.389 3.095 1.00 0.00 N ATOM 125 CA LEU X 10 33.302 4.440 1.941 1.00 0.00 C ATOM 126 C LEU X 10 33.803 5.849 1.671 1.00 0.00 C ATOM 127 O LEU X 10 34.910 6.013 1.188 1.00 0.00 O ATOM 128 CB LEU X 10 32.592 3.861 0.721 1.00 0.00 C ATOM 129 CG LEU X 10 32.339 2.354 0.805 1.00 0.00 C ATOM 130 CD1 LEU X 10 31.414 1.897 -0.301 1.00 0.00 C ATOM 131 CD2 LEU X 10 33.652 1.591 0.738 1.00 0.00 C ATOM 0 H LEU X 10 31.460 4.653 2.903 1.00 0.00 H new ATOM 0 HA LEU X 10 34.180 3.832 2.156 1.00 0.00 H new ATOM 0 HB2 LEU X 10 31.638 4.372 0.592 1.00 0.00 H new ATOM 0 HB3 LEU X 10 33.189 4.070 -0.167 1.00 0.00 H new ATOM 0 HG LEU X 10 31.858 2.146 1.761 1.00 0.00 H new ATOM 0 HD11 LEU X 10 31.251 0.822 -0.218 1.00 0.00 H new ATOM 0 HD12 LEU X 10 30.460 2.417 -0.215 1.00 0.00 H new ATOM 0 HD13 LEU X 10 31.864 2.122 -1.268 1.00 0.00 H new ATOM 0 HD21 LEU X 10 33.454 0.521 0.799 1.00 0.00 H new ATOM 0 HD22 LEU X 10 34.155 1.814 -0.203 1.00 0.00 H new ATOM 0 HD23 LEU X 10 34.290 1.890 1.570 1.00 0.00 H new ATOM 143 N ILE X 11 33.107 6.855 2.181 1.00 0.00 N ATOM 144 CA ILE X 11 33.666 8.202 2.172 1.00 0.00 C ATOM 145 C ILE X 11 34.764 8.288 3.224 1.00 0.00 C ATOM 146 O ILE X 11 35.616 9.173 3.191 1.00 0.00 O ATOM 147 CB ILE X 11 32.605 9.294 2.427 1.00 0.00 C ATOM 148 CG1 ILE X 11 31.801 8.994 3.694 1.00 0.00 C ATOM 149 CG2 ILE X 11 31.679 9.430 1.227 1.00 0.00 C ATOM 150 CD1 ILE X 11 30.671 9.970 3.936 1.00 0.00 C ATOM 0 H ILE X 11 32.179 6.771 2.596 1.00 0.00 H new ATOM 0 HA ILE X 11 34.070 8.387 1.176 1.00 0.00 H new ATOM 0 HB ILE X 11 33.125 10.241 2.573 1.00 0.00 H new ATOM 0 HG12 ILE X 11 31.392 7.986 3.625 1.00 0.00 H new ATOM 0 HG13 ILE X 11 32.472 9.007 4.553 1.00 0.00 H new ATOM 0 HG21 ILE X 11 30.938 10.204 1.425 1.00 0.00 H new ATOM 0 HG22 ILE X 11 32.262 9.702 0.347 1.00 0.00 H new ATOM 0 HG23 ILE X 11 31.173 8.481 1.048 1.00 0.00 H new ATOM 0 HD11 ILE X 11 30.144 9.697 4.850 1.00 0.00 H new ATOM 0 HD12 ILE X 11 31.075 10.977 4.037 1.00 0.00 H new ATOM 0 HD13 ILE X 11 29.978 9.940 3.095 1.00 0.00 H new ATOM 162 N GLU X 12 34.790 7.278 4.082 1.00 0.00 N ATOM 163 CA GLU X 12 35.843 7.132 5.069 1.00 0.00 C ATOM 164 C GLU X 12 36.943 6.199 4.551 1.00 0.00 C ATOM 165 O GLU X 12 38.127 6.483 4.707 1.00 0.00 O ATOM 166 CB GLU X 12 35.258 6.589 6.378 1.00 0.00 C ATOM 167 CG GLU X 12 36.273 6.439 7.500 1.00 0.00 C ATOM 168 CD GLU X 12 35.664 5.842 8.745 1.00 0.00 C ATOM 169 OE1 GLU X 12 35.079 4.749 8.649 1.00 0.00 O ATOM 170 OE2 GLU X 12 35.763 6.469 9.817 1.00 0.00 O ATOM 0 H GLU X 12 34.085 6.542 4.111 1.00 0.00 H new ATOM 0 HA GLU X 12 36.285 8.111 5.256 1.00 0.00 H new ATOM 0 HB2 GLU X 12 34.462 7.255 6.710 1.00 0.00 H new ATOM 0 HB3 GLU X 12 34.802 5.618 6.184 1.00 0.00 H new ATOM 0 HG2 GLU X 12 37.095 5.808 7.162 1.00 0.00 H new ATOM 0 HG3 GLU X 12 36.697 7.415 7.737 1.00 0.00 H new ATOM 177 N SER X 13 36.539 5.004 4.118 1.00 0.00 N ATOM 178 CA SER X 13 37.490 3.936 3.802 1.00 0.00 C ATOM 179 C SER X 13 37.901 3.894 2.322 1.00 0.00 C ATOM 180 O SER X 13 39.035 3.536 2.005 1.00 0.00 O ATOM 181 CB SER X 13 36.890 2.588 4.225 1.00 0.00 C ATOM 182 OG SER X 13 37.820 1.529 4.076 1.00 0.00 O ATOM 0 H SER X 13 35.561 4.751 3.978 1.00 0.00 H new ATOM 0 HA SER X 13 38.403 4.144 4.360 1.00 0.00 H new ATOM 0 HB2 SER X 13 36.566 2.644 5.264 1.00 0.00 H new ATOM 0 HB3 SER X 13 36.003 2.380 3.626 1.00 0.00 H new ATOM 0 HG SER X 13 37.651 0.847 4.759 1.00 0.00 H new ATOM 188 N LEU X 14 37.011 4.266 1.407 1.00 0.00 N ATOM 189 CA LEU X 14 37.352 4.246 -0.008 1.00 0.00 C ATOM 190 C LEU X 14 37.858 5.610 -0.411 1.00 0.00 C ATOM 191 O LEU X 14 38.775 5.740 -1.220 1.00 0.00 O ATOM 192 CB LEU X 14 36.127 3.839 -0.845 1.00 0.00 C ATOM 193 CG LEU X 14 36.393 3.496 -2.320 1.00 0.00 C ATOM 194 CD1 LEU X 14 35.304 2.577 -2.851 1.00 0.00 C ATOM 195 CD2 LEU X 14 36.462 4.752 -3.174 1.00 0.00 C ATOM 0 H LEU X 14 36.063 4.580 1.617 1.00 0.00 H new ATOM 0 HA LEU X 14 38.136 3.510 -0.190 1.00 0.00 H new ATOM 0 HB2 LEU X 14 35.661 2.975 -0.372 1.00 0.00 H new ATOM 0 HB3 LEU X 14 35.402 4.652 -0.808 1.00 0.00 H new ATOM 0 HG LEU X 14 37.356 2.988 -2.375 1.00 0.00 H new ATOM 0 HD11 LEU X 14 35.504 2.342 -3.896 1.00 0.00 H new ATOM 0 HD12 LEU X 14 35.289 1.656 -2.268 1.00 0.00 H new ATOM 0 HD13 LEU X 14 34.337 3.074 -2.770 1.00 0.00 H new ATOM 0 HD21 LEU X 14 36.651 4.477 -4.212 1.00 0.00 H new ATOM 0 HD22 LEU X 14 35.516 5.289 -3.108 1.00 0.00 H new ATOM 0 HD23 LEU X 14 37.268 5.392 -2.816 1.00 0.00 H new ATOM 207 N SER X 15 37.208 6.631 0.112 1.00 0.00 N ATOM 208 CA SER X 15 37.544 7.985 -0.250 1.00 0.00 C ATOM 209 C SER X 15 38.906 8.395 0.315 1.00 0.00 C ATOM 210 O SER X 15 39.547 9.297 -0.215 1.00 0.00 O ATOM 211 CB SER X 15 36.455 8.955 0.211 1.00 0.00 C ATOM 212 OG SER X 15 36.629 10.239 -0.367 1.00 0.00 O ATOM 0 H SER X 15 36.448 6.545 0.786 1.00 0.00 H new ATOM 0 HA SER X 15 37.609 8.029 -1.337 1.00 0.00 H new ATOM 0 HB2 SER X 15 35.476 8.561 -0.061 1.00 0.00 H new ATOM 0 HB3 SER X 15 36.475 9.037 1.298 1.00 0.00 H new ATOM 0 HG SER X 15 35.918 10.837 -0.056 1.00 0.00 H new ATOM 218 N GLN X 16 39.356 7.727 1.384 1.00 0.00 N ATOM 219 CA GLN X 16 40.648 8.058 1.987 1.00 0.00 C ATOM 220 C GLN X 16 41.799 7.756 1.030 1.00 0.00 C ATOM 221 O GLN X 16 42.822 8.426 1.061 1.00 0.00 O ATOM 222 CB GLN X 16 40.845 7.332 3.330 1.00 0.00 C ATOM 223 CG GLN X 16 40.903 5.810 3.252 1.00 0.00 C ATOM 224 CD GLN X 16 42.307 5.281 3.020 1.00 0.00 C ATOM 225 OE1 GLN X 16 42.459 4.407 2.037 1.00 0.00 O flip ATOM 226 NE2 GLN X 16 43.242 5.644 3.731 1.00 0.00 N flip ATOM 0 H GLN X 16 38.853 6.967 1.841 1.00 0.00 H new ATOM 0 HA GLN X 16 40.649 9.130 2.186 1.00 0.00 H new ATOM 0 HB2 GLN X 16 41.769 7.690 3.785 1.00 0.00 H new ATOM 0 HB3 GLN X 16 40.031 7.613 3.998 1.00 0.00 H new ATOM 0 HG2 GLN X 16 40.510 5.389 4.178 1.00 0.00 H new ATOM 0 HG3 GLN X 16 40.254 5.468 2.446 1.00 0.00 H new ATOM 0 HE21 GLN X 16 43.082 6.320 4.478 1.00 0.00 H new ATOM 0 HE22 GLN X 16 44.178 5.269 3.574 1.00 0.00 H new ATOM 235 N MET X 17 41.597 6.804 0.124 1.00 0.00 N ATOM 236 CA MET X 17 42.601 6.508 -0.893 1.00 0.00 C ATOM 237 C MET X 17 42.242 7.181 -2.207 1.00 0.00 C ATOM 238 O MET X 17 43.115 7.441 -3.036 1.00 0.00 O ATOM 239 CB MET X 17 42.753 4.998 -1.104 1.00 0.00 C ATOM 240 CG MET X 17 41.442 4.266 -1.330 1.00 0.00 C ATOM 241 SD MET X 17 41.685 2.586 -1.925 1.00 0.00 S ATOM 242 CE MET X 17 42.273 2.896 -3.590 1.00 0.00 C ATOM 0 H MET X 17 40.756 6.229 0.073 1.00 0.00 H new ATOM 0 HA MET X 17 43.554 6.901 -0.540 1.00 0.00 H new ATOM 0 HB2 MET X 17 43.405 4.826 -1.961 1.00 0.00 H new ATOM 0 HB3 MET X 17 43.250 4.569 -0.234 1.00 0.00 H new ATOM 0 HG2 MET X 17 40.879 4.240 -0.397 1.00 0.00 H new ATOM 0 HG3 MET X 17 40.840 4.820 -2.050 1.00 0.00 H new ATOM 0 HE1 MET X 17 42.100 2.014 -4.207 1.00 0.00 H new ATOM 0 HE2 MET X 17 41.737 3.745 -4.013 1.00 0.00 H new ATOM 0 HE3 MET X 17 43.340 3.117 -3.564 1.00 0.00 H new ATOM 252 N LEU X 18 40.953 7.450 -2.395 1.00 0.00 N ATOM 253 CA LEU X 18 40.474 8.085 -3.617 1.00 0.00 C ATOM 254 C LEU X 18 41.079 9.477 -3.776 1.00 0.00 C ATOM 255 O LEU X 18 41.437 9.887 -4.878 1.00 0.00 O ATOM 256 CB LEU X 18 38.944 8.177 -3.598 1.00 0.00 C ATOM 257 CG LEU X 18 38.299 8.659 -4.898 1.00 0.00 C ATOM 258 CD1 LEU X 18 38.564 7.669 -6.020 1.00 0.00 C ATOM 259 CD2 LEU X 18 36.804 8.860 -4.708 1.00 0.00 C ATOM 0 H LEU X 18 40.222 7.238 -1.716 1.00 0.00 H new ATOM 0 HA LEU X 18 40.784 7.475 -4.465 1.00 0.00 H new ATOM 0 HB2 LEU X 18 38.541 7.194 -3.355 1.00 0.00 H new ATOM 0 HB3 LEU X 18 38.648 8.850 -2.794 1.00 0.00 H new ATOM 0 HG LEU X 18 38.743 9.617 -5.170 1.00 0.00 H new ATOM 0 HD11 LEU X 18 38.098 8.027 -6.938 1.00 0.00 H new ATOM 0 HD12 LEU X 18 39.639 7.571 -6.172 1.00 0.00 H new ATOM 0 HD13 LEU X 18 38.145 6.698 -5.755 1.00 0.00 H new ATOM 0 HD21 LEU X 18 36.361 9.203 -5.643 1.00 0.00 H new ATOM 0 HD22 LEU X 18 36.345 7.916 -4.414 1.00 0.00 H new ATOM 0 HD23 LEU X 18 36.633 9.605 -3.931 1.00 0.00 H new ATOM 271 N SER X 19 41.167 10.208 -2.674 1.00 0.00 N ATOM 272 CA SER X 19 41.702 11.560 -2.699 1.00 0.00 C ATOM 273 C SER X 19 43.207 11.571 -2.439 1.00 0.00 C ATOM 274 O SER X 19 43.898 12.520 -2.807 1.00 0.00 O ATOM 275 CB SER X 19 40.987 12.419 -1.659 1.00 0.00 C ATOM 276 OG SER X 19 41.042 11.811 -0.379 1.00 0.00 O ATOM 0 H SER X 19 40.874 9.887 -1.751 1.00 0.00 H new ATOM 0 HA SER X 19 41.531 11.972 -3.694 1.00 0.00 H new ATOM 0 HB2 SER X 19 41.447 13.406 -1.618 1.00 0.00 H new ATOM 0 HB3 SER X 19 39.948 12.564 -1.953 1.00 0.00 H new ATOM 0 HG SER X 19 40.412 11.061 -0.346 1.00 0.00 H new ATOM 282 N MET X 20 43.696 10.551 -1.737 1.00 0.00 N ATOM 283 CA MET X 20 45.104 10.497 -1.354 1.00 0.00 C ATOM 284 C MET X 20 45.988 10.162 -2.552 1.00 0.00 C ATOM 285 O MET X 20 47.139 10.595 -2.620 1.00 0.00 O ATOM 286 CB MET X 20 45.319 9.465 -0.244 1.00 0.00 C ATOM 287 CG MET X 20 46.695 9.537 0.402 1.00 0.00 C ATOM 288 SD MET X 20 46.919 8.317 1.714 1.00 0.00 S ATOM 289 CE MET X 20 45.587 8.754 2.826 1.00 0.00 C ATOM 0 H MET X 20 43.141 9.755 -1.423 1.00 0.00 H new ATOM 0 HA MET X 20 45.385 11.483 -0.983 1.00 0.00 H new ATOM 0 HB2 MET X 20 44.559 9.608 0.524 1.00 0.00 H new ATOM 0 HB3 MET X 20 45.173 8.466 -0.656 1.00 0.00 H new ATOM 0 HG2 MET X 20 47.458 9.386 -0.362 1.00 0.00 H new ATOM 0 HG3 MET X 20 46.847 10.536 0.811 1.00 0.00 H new ATOM 0 HE1 MET X 20 45.929 8.662 3.857 1.00 0.00 H new ATOM 0 HE2 MET X 20 45.278 9.782 2.637 1.00 0.00 H new ATOM 0 HE3 MET X 20 44.742 8.085 2.662 1.00 0.00 H new ATOM 299 N GLY X 21 45.456 9.386 -3.487 1.00 0.00 N ATOM 300 CA GLY X 21 46.234 9.016 -4.654 1.00 0.00 C ATOM 301 C GLY X 21 46.729 7.590 -4.596 1.00 0.00 C ATOM 302 O GLY X 21 47.881 7.312 -4.936 1.00 0.00 O ATOM 0 H GLY X 21 44.509 9.009 -3.460 1.00 0.00 H new ATOM 0 HA2 GLY X 21 45.625 9.149 -5.548 1.00 0.00 H new ATOM 0 HA3 GLY X 21 47.087 9.689 -4.746 1.00 0.00 H new ATOM 306 N PHE X 22 45.835 6.671 -4.254 1.00 0.00 N ATOM 307 CA PHE X 22 46.155 5.256 -4.257 1.00 0.00 C ATOM 308 C PHE X 22 45.323 4.584 -5.324 1.00 0.00 C ATOM 309 O PHE X 22 44.505 5.240 -5.969 1.00 0.00 O ATOM 310 CB PHE X 22 45.886 4.636 -2.884 1.00 0.00 C ATOM 311 CG PHE X 22 46.910 5.001 -1.843 1.00 0.00 C ATOM 312 CD1 PHE X 22 48.104 5.605 -2.204 1.00 0.00 C ATOM 313 CD2 PHE X 22 46.681 4.730 -0.504 1.00 0.00 C ATOM 314 CE1 PHE X 22 49.046 5.933 -1.252 1.00 0.00 C ATOM 315 CE2 PHE X 22 47.622 5.054 0.452 1.00 0.00 C ATOM 316 CZ PHE X 22 48.806 5.657 0.078 1.00 0.00 C ATOM 0 H PHE X 22 44.879 6.885 -3.970 1.00 0.00 H new ATOM 0 HA PHE X 22 47.214 5.116 -4.473 1.00 0.00 H new ATOM 0 HB2 PHE X 22 44.902 4.953 -2.539 1.00 0.00 H new ATOM 0 HB3 PHE X 22 45.855 3.551 -2.985 1.00 0.00 H new ATOM 0 HD1 PHE X 22 48.299 5.821 -3.244 1.00 0.00 H new ATOM 0 HD2 PHE X 22 45.756 4.260 -0.205 1.00 0.00 H new ATOM 0 HE1 PHE X 22 49.971 6.406 -1.547 1.00 0.00 H new ATOM 0 HE2 PHE X 22 47.432 4.836 1.493 1.00 0.00 H new ATOM 0 HZ PHE X 22 49.543 5.912 0.825 1.00 0.00 H new ATOM 326 N SER X 23 45.530 3.298 -5.542 1.00 0.00 N ATOM 327 CA SER X 23 44.787 2.615 -6.581 1.00 0.00 C ATOM 328 C SER X 23 44.491 1.175 -6.196 1.00 0.00 C ATOM 329 O SER X 23 45.237 0.567 -5.429 1.00 0.00 O ATOM 330 CB SER X 23 45.566 2.624 -7.899 1.00 0.00 C ATOM 331 OG SER X 23 46.032 3.924 -8.227 1.00 0.00 O ATOM 0 H SER X 23 46.191 2.718 -5.026 1.00 0.00 H new ATOM 0 HA SER X 23 43.846 3.150 -6.706 1.00 0.00 H new ATOM 0 HB2 SER X 23 46.413 1.942 -7.825 1.00 0.00 H new ATOM 0 HB3 SER X 23 44.928 2.254 -8.701 1.00 0.00 H new ATOM 0 HG SER X 23 46.526 3.891 -9.073 1.00 0.00 H new ATOM 337 N ASP X 24 43.477 0.601 -6.832 1.00 0.00 N ATOM 338 CA ASP X 24 43.167 -0.812 -6.660 1.00 0.00 C ATOM 339 C ASP X 24 44.273 -1.656 -7.290 1.00 0.00 C ATOM 340 O ASP X 24 44.753 -1.338 -8.378 1.00 0.00 O ATOM 341 CB ASP X 24 41.828 -1.135 -7.320 1.00 0.00 C ATOM 342 CG ASP X 24 41.242 -2.439 -6.841 1.00 0.00 C ATOM 343 OD1 ASP X 24 42.014 -3.378 -6.580 1.00 0.00 O ATOM 344 OD2 ASP X 24 40.006 -2.533 -6.765 1.00 0.00 O ATOM 0 H ASP X 24 42.855 1.094 -7.473 1.00 0.00 H new ATOM 0 HA ASP X 24 43.100 -1.039 -5.596 1.00 0.00 H new ATOM 0 HB2 ASP X 24 41.124 -0.328 -7.117 1.00 0.00 H new ATOM 0 HB3 ASP X 24 41.961 -1.177 -8.401 1.00 0.00 H new ATOM 349 N GLU X 25 44.736 -2.671 -6.574 1.00 0.00 N ATOM 350 CA GLU X 25 45.864 -3.469 -7.046 1.00 0.00 C ATOM 351 C GLU X 25 45.409 -4.679 -7.869 1.00 0.00 C ATOM 352 O GLU X 25 46.203 -5.261 -8.605 1.00 0.00 O ATOM 353 CB GLU X 25 46.731 -3.912 -5.855 1.00 0.00 C ATOM 354 CG GLU X 25 48.093 -4.468 -6.236 1.00 0.00 C ATOM 355 CD GLU X 25 48.203 -5.953 -5.978 1.00 0.00 C ATOM 356 OE1 GLU X 25 48.024 -6.371 -4.818 1.00 0.00 O ATOM 357 OE2 GLU X 25 48.480 -6.702 -6.933 1.00 0.00 O ATOM 0 H GLU X 25 44.355 -2.961 -5.674 1.00 0.00 H new ATOM 0 HA GLU X 25 46.461 -2.842 -7.708 1.00 0.00 H new ATOM 0 HB2 GLU X 25 46.874 -3.060 -5.190 1.00 0.00 H new ATOM 0 HB3 GLU X 25 46.189 -4.670 -5.290 1.00 0.00 H new ATOM 0 HG2 GLU X 25 48.280 -4.271 -7.291 1.00 0.00 H new ATOM 0 HG3 GLU X 25 48.866 -3.946 -5.672 1.00 0.00 H new ATOM 364 N GLY X 26 44.140 -5.051 -7.767 1.00 0.00 N ATOM 365 CA GLY X 26 43.668 -6.192 -8.543 1.00 0.00 C ATOM 366 C GLY X 26 42.161 -6.383 -8.529 1.00 0.00 C ATOM 367 O GLY X 26 41.676 -7.480 -8.799 1.00 0.00 O ATOM 0 H GLY X 26 43.440 -4.600 -7.178 1.00 0.00 H new ATOM 0 HA2 GLY X 26 43.997 -6.074 -9.575 1.00 0.00 H new ATOM 0 HA3 GLY X 26 44.140 -7.097 -8.159 1.00 0.00 H new ATOM 371 N GLY X 27 41.421 -5.334 -8.220 1.00 0.00 N ATOM 372 CA GLY X 27 39.972 -5.435 -8.188 1.00 0.00 C ATOM 373 C GLY X 27 39.456 -5.900 -6.844 1.00 0.00 C ATOM 374 O GLY X 27 38.377 -6.478 -6.754 1.00 0.00 O ATOM 0 H GLY X 27 41.793 -4.412 -7.990 1.00 0.00 H new ATOM 0 HA2 GLY X 27 39.537 -4.464 -8.425 1.00 0.00 H new ATOM 0 HA3 GLY X 27 39.642 -6.129 -8.961 1.00 0.00 H new ATOM 378 N TRP X 28 40.246 -5.677 -5.802 1.00 0.00 N ATOM 379 CA TRP X 28 39.886 -6.103 -4.456 1.00 0.00 C ATOM 380 C TRP X 28 39.252 -4.977 -3.646 1.00 0.00 C ATOM 381 O TRP X 28 38.823 -5.217 -2.527 1.00 0.00 O ATOM 382 CB TRP X 28 41.120 -6.608 -3.706 1.00 0.00 C ATOM 383 CG TRP X 28 42.242 -5.627 -3.747 1.00 0.00 C ATOM 384 CD1 TRP X 28 43.293 -5.633 -4.608 1.00 0.00 C ATOM 385 CD2 TRP X 28 42.399 -4.467 -2.924 1.00 0.00 C ATOM 386 NE1 TRP X 28 44.093 -4.549 -4.369 1.00 0.00 N ATOM 387 CE2 TRP X 28 43.564 -3.818 -3.345 1.00 0.00 C ATOM 388 CE3 TRP X 28 41.664 -3.919 -1.874 1.00 0.00 C ATOM 389 CZ2 TRP X 28 44.010 -2.641 -2.755 1.00 0.00 C ATOM 390 CZ3 TRP X 28 42.105 -2.755 -1.287 1.00 0.00 C ATOM 391 CH2 TRP X 28 43.268 -2.127 -1.729 1.00 0.00 C ATOM 0 H TRP X 28 41.146 -5.201 -5.864 1.00 0.00 H new ATOM 0 HA TRP X 28 39.156 -6.905 -4.568 1.00 0.00 H new ATOM 0 HB2 TRP X 28 40.855 -6.812 -2.669 1.00 0.00 H new ATOM 0 HB3 TRP X 28 41.448 -7.552 -4.142 1.00 0.00 H new ATOM 0 HD1 TRP X 28 43.470 -6.381 -5.367 1.00 0.00 H new ATOM 0 HE1 TRP X 28 44.949 -4.323 -4.876 1.00 0.00 H new ATOM 0 HE3 TRP X 28 40.762 -4.401 -1.526 1.00 0.00 H new ATOM 0 HZ2 TRP X 28 44.910 -2.151 -3.095 1.00 0.00 H new ATOM 0 HZ3 TRP X 28 41.542 -2.322 -0.473 1.00 0.00 H new ATOM 0 HH2 TRP X 28 43.590 -1.214 -1.250 1.00 0.00 H new ATOM 402 N LEU X 29 39.374 -3.731 -4.109 1.00 0.00 N ATOM 403 CA LEU X 29 38.991 -2.571 -3.287 1.00 0.00 C ATOM 404 C LEU X 29 37.566 -2.700 -2.732 1.00 0.00 C ATOM 405 O LEU X 29 37.289 -2.251 -1.623 1.00 0.00 O ATOM 406 CB LEU X 29 39.180 -1.263 -4.068 1.00 0.00 C ATOM 407 CG LEU X 29 38.520 -0.019 -3.465 1.00 0.00 C ATOM 408 CD1 LEU X 29 39.140 0.330 -2.121 1.00 0.00 C ATOM 409 CD2 LEU X 29 38.634 1.157 -4.420 1.00 0.00 C ATOM 0 H LEU X 29 39.730 -3.496 -5.036 1.00 0.00 H new ATOM 0 HA LEU X 29 39.657 -2.547 -2.425 1.00 0.00 H new ATOM 0 HB2 LEU X 29 40.249 -1.072 -4.165 1.00 0.00 H new ATOM 0 HB3 LEU X 29 38.789 -1.405 -5.076 1.00 0.00 H new ATOM 0 HG LEU X 29 37.465 -0.240 -3.305 1.00 0.00 H new ATOM 0 HD11 LEU X 29 38.653 1.217 -1.715 1.00 0.00 H new ATOM 0 HD12 LEU X 29 39.008 -0.504 -1.432 1.00 0.00 H new ATOM 0 HD13 LEU X 29 40.204 0.528 -2.251 1.00 0.00 H new ATOM 0 HD21 LEU X 29 38.160 2.033 -3.977 1.00 0.00 H new ATOM 0 HD22 LEU X 29 39.686 1.371 -4.610 1.00 0.00 H new ATOM 0 HD23 LEU X 29 38.138 0.912 -5.359 1.00 0.00 H new ATOM 421 N THR X 30 36.731 -3.477 -3.397 1.00 0.00 N ATOM 422 CA THR X 30 35.443 -3.829 -2.826 1.00 0.00 C ATOM 423 C THR X 30 35.563 -5.098 -1.974 1.00 0.00 C ATOM 424 O THR X 30 35.275 -5.080 -0.778 1.00 0.00 O ATOM 425 CB THR X 30 34.404 -4.009 -3.936 1.00 0.00 C ATOM 426 OG1 THR X 30 34.905 -4.851 -4.959 1.00 0.00 O ATOM 427 CG2 THR X 30 33.989 -2.704 -4.578 1.00 0.00 C ATOM 0 H THR X 30 36.916 -3.872 -4.319 1.00 0.00 H new ATOM 0 HA THR X 30 35.112 -3.018 -2.177 1.00 0.00 H new ATOM 0 HB THR X 30 33.534 -4.452 -3.452 1.00 0.00 H new ATOM 0 HG1 THR X 30 34.226 -4.955 -5.658 1.00 0.00 H new ATOM 0 HG21 THR X 30 33.251 -2.900 -5.356 1.00 0.00 H new ATOM 0 HG22 THR X 30 33.555 -2.049 -3.823 1.00 0.00 H new ATOM 0 HG23 THR X 30 34.862 -2.221 -5.018 1.00 0.00 H new ATOM 435 N ARG X 31 35.951 -6.200 -2.619 1.00 0.00 N ATOM 436 CA ARG X 31 36.068 -7.519 -1.972 1.00 0.00 C ATOM 437 C ARG X 31 36.864 -7.472 -0.662 1.00 0.00 C ATOM 438 O ARG X 31 36.371 -7.905 0.380 1.00 0.00 O ATOM 439 CB ARG X 31 36.722 -8.533 -2.928 1.00 0.00 C ATOM 440 CG ARG X 31 37.180 -7.947 -4.256 1.00 0.00 C ATOM 441 CD ARG X 31 36.026 -7.794 -5.242 1.00 0.00 C ATOM 442 NE ARG X 31 35.678 -9.053 -5.899 1.00 0.00 N ATOM 443 CZ ARG X 31 36.443 -9.650 -6.813 1.00 0.00 C ATOM 444 NH1 ARG X 31 37.581 -9.092 -7.200 1.00 0.00 N ATOM 445 NH2 ARG X 31 36.057 -10.801 -7.348 1.00 0.00 N ATOM 0 H ARG X 31 36.195 -6.208 -3.609 1.00 0.00 H new ATOM 0 HA ARG X 31 35.052 -7.833 -1.730 1.00 0.00 H new ATOM 0 HB2 ARG X 31 37.581 -8.982 -2.429 1.00 0.00 H new ATOM 0 HB3 ARG X 31 36.012 -9.336 -3.126 1.00 0.00 H new ATOM 0 HG2 ARG X 31 37.641 -6.974 -4.083 1.00 0.00 H new ATOM 0 HG3 ARG X 31 37.946 -8.590 -4.691 1.00 0.00 H new ATOM 0 HD2 ARG X 31 35.152 -7.409 -4.716 1.00 0.00 H new ATOM 0 HD3 ARG X 31 36.294 -7.056 -5.998 1.00 0.00 H new ATOM 0 HE ARG X 31 34.798 -9.501 -5.643 1.00 0.00 H new ATOM 0 HH11 ARG X 31 37.875 -8.202 -6.798 1.00 0.00 H new ATOM 0 HH12 ARG X 31 38.163 -9.553 -7.900 1.00 0.00 H new ATOM 0 HH21 ARG X 31 35.176 -11.227 -7.060 1.00 0.00 H new ATOM 0 HH22 ARG X 31 36.641 -11.259 -8.048 1.00 0.00 H new ATOM 459 N LEU X 32 38.102 -6.983 -0.736 1.00 0.00 N ATOM 460 CA LEU X 32 38.993 -6.911 0.423 1.00 0.00 C ATOM 461 C LEU X 32 38.324 -6.165 1.578 1.00 0.00 C ATOM 462 O LEU X 32 38.383 -6.602 2.728 1.00 0.00 O ATOM 463 CB LEU X 32 40.300 -6.209 0.011 1.00 0.00 C ATOM 464 CG LEU X 32 41.513 -6.359 0.945 1.00 0.00 C ATOM 465 CD1 LEU X 32 41.341 -5.563 2.229 1.00 0.00 C ATOM 466 CD2 LEU X 32 41.773 -7.821 1.261 1.00 0.00 C ATOM 0 H LEU X 32 38.515 -6.627 -1.598 1.00 0.00 H new ATOM 0 HA LEU X 32 39.216 -7.921 0.766 1.00 0.00 H new ATOM 0 HB2 LEU X 32 40.585 -6.581 -0.973 1.00 0.00 H new ATOM 0 HB3 LEU X 32 40.090 -5.145 -0.099 1.00 0.00 H new ATOM 0 HG LEU X 32 42.377 -5.954 0.418 1.00 0.00 H new ATOM 0 HD11 LEU X 32 42.220 -5.696 2.860 1.00 0.00 H new ATOM 0 HD12 LEU X 32 41.224 -4.506 1.989 1.00 0.00 H new ATOM 0 HD13 LEU X 32 40.456 -5.915 2.760 1.00 0.00 H new ATOM 0 HD21 LEU X 32 42.635 -7.902 1.923 1.00 0.00 H new ATOM 0 HD22 LEU X 32 40.898 -8.249 1.751 1.00 0.00 H new ATOM 0 HD23 LEU X 32 41.973 -8.363 0.337 1.00 0.00 H new ATOM 478 N LEU X 33 37.719 -5.027 1.273 1.00 0.00 N ATOM 479 CA LEU X 33 37.079 -4.209 2.295 1.00 0.00 C ATOM 480 C LEU X 33 35.820 -4.876 2.835 1.00 0.00 C ATOM 481 O LEU X 33 35.635 -4.955 4.044 1.00 0.00 O ATOM 482 CB LEU X 33 36.741 -2.818 1.750 1.00 0.00 C ATOM 483 CG LEU X 33 37.871 -1.783 1.833 1.00 0.00 C ATOM 484 CD1 LEU X 33 39.069 -2.210 0.997 1.00 0.00 C ATOM 485 CD2 LEU X 33 37.371 -0.421 1.385 1.00 0.00 C ATOM 0 H LEU X 33 37.657 -4.648 0.328 1.00 0.00 H new ATOM 0 HA LEU X 33 37.789 -4.103 3.116 1.00 0.00 H new ATOM 0 HB2 LEU X 33 36.440 -2.919 0.707 1.00 0.00 H new ATOM 0 HB3 LEU X 33 35.879 -2.433 2.295 1.00 0.00 H new ATOM 0 HG LEU X 33 38.193 -1.716 2.872 1.00 0.00 H new ATOM 0 HD11 LEU X 33 39.854 -1.458 1.075 1.00 0.00 H new ATOM 0 HD12 LEU X 33 39.445 -3.166 1.362 1.00 0.00 H new ATOM 0 HD13 LEU X 33 38.767 -2.313 -0.045 1.00 0.00 H new ATOM 0 HD21 LEU X 33 38.183 0.304 1.449 1.00 0.00 H new ATOM 0 HD22 LEU X 33 37.020 -0.483 0.355 1.00 0.00 H new ATOM 0 HD23 LEU X 33 36.551 -0.105 2.029 1.00 0.00 H new ATOM 497 N GLN X 34 34.934 -5.288 1.936 1.00 0.00 N ATOM 498 CA GLN X 34 33.644 -5.876 2.309 1.00 0.00 C ATOM 499 C GLN X 34 33.754 -6.898 3.439 1.00 0.00 C ATOM 500 O GLN X 34 33.039 -6.801 4.435 1.00 0.00 O ATOM 501 CB GLN X 34 32.998 -6.536 1.096 1.00 0.00 C ATOM 502 CG GLN X 34 31.820 -5.759 0.521 1.00 0.00 C ATOM 503 CD GLN X 34 32.209 -4.857 -0.633 1.00 0.00 C ATOM 504 OE1 GLN X 34 32.509 -5.330 -1.728 1.00 0.00 O ATOM 505 NE2 GLN X 34 32.214 -3.554 -0.396 1.00 0.00 N ATOM 0 H GLN X 34 35.085 -5.226 0.929 1.00 0.00 H new ATOM 0 HA GLN X 34 33.025 -5.055 2.672 1.00 0.00 H new ATOM 0 HB2 GLN X 34 33.752 -6.661 0.319 1.00 0.00 H new ATOM 0 HB3 GLN X 34 32.660 -7.534 1.375 1.00 0.00 H new ATOM 0 HG2 GLN X 34 31.058 -6.462 0.184 1.00 0.00 H new ATOM 0 HG3 GLN X 34 31.370 -5.156 1.310 1.00 0.00 H new ATOM 0 HE21 GLN X 34 31.958 -3.202 0.527 1.00 0.00 H new ATOM 0 HE22 GLN X 34 32.473 -2.902 -1.136 1.00 0.00 H new ATOM 514 N THR X 35 34.582 -7.918 3.251 1.00 0.00 N ATOM 515 CA THR X 35 34.685 -8.998 4.227 1.00 0.00 C ATOM 516 C THR X 35 35.483 -8.587 5.466 1.00 0.00 C ATOM 517 O THR X 35 35.619 -9.366 6.407 1.00 0.00 O ATOM 518 CB THR X 35 35.306 -10.236 3.577 1.00 0.00 C ATOM 519 OG1 THR X 35 36.575 -9.939 3.016 1.00 0.00 O ATOM 520 CG2 THR X 35 34.450 -10.823 2.474 1.00 0.00 C ATOM 0 H THR X 35 35.189 -8.021 2.438 1.00 0.00 H new ATOM 0 HA THR X 35 33.675 -9.233 4.562 1.00 0.00 H new ATOM 0 HB THR X 35 35.395 -10.964 4.383 1.00 0.00 H new ATOM 0 HG1 THR X 35 36.950 -10.748 2.609 1.00 0.00 H new ATOM 0 HG21 THR X 35 34.947 -11.698 2.055 1.00 0.00 H new ATOM 0 HG22 THR X 35 33.482 -11.116 2.881 1.00 0.00 H new ATOM 0 HG23 THR X 35 34.304 -10.079 1.691 1.00 0.00 H new ATOM 528 N LYS X 36 36.010 -7.368 5.475 1.00 0.00 N ATOM 529 CA LYS X 36 36.788 -6.888 6.610 1.00 0.00 C ATOM 530 C LYS X 36 36.189 -5.635 7.242 1.00 0.00 C ATOM 531 O LYS X 36 36.922 -4.844 7.835 1.00 0.00 O ATOM 532 CB LYS X 36 38.225 -6.588 6.189 1.00 0.00 C ATOM 533 CG LYS X 36 39.117 -7.812 6.095 1.00 0.00 C ATOM 534 CD LYS X 36 40.545 -7.411 5.769 1.00 0.00 C ATOM 535 CE LYS X 36 41.502 -8.586 5.894 1.00 0.00 C ATOM 536 NZ LYS X 36 41.181 -9.678 4.934 1.00 0.00 N ATOM 0 H LYS X 36 35.913 -6.697 4.713 1.00 0.00 H new ATOM 0 HA LYS X 36 36.771 -7.686 7.352 1.00 0.00 H new ATOM 0 HB2 LYS X 36 38.211 -6.088 5.220 1.00 0.00 H new ATOM 0 HB3 LYS X 36 38.662 -5.889 6.902 1.00 0.00 H new ATOM 0 HG2 LYS X 36 39.094 -8.359 7.038 1.00 0.00 H new ATOM 0 HG3 LYS X 36 38.739 -8.486 5.326 1.00 0.00 H new ATOM 0 HD2 LYS X 36 40.589 -7.012 4.755 1.00 0.00 H new ATOM 0 HD3 LYS X 36 40.861 -6.612 6.440 1.00 0.00 H new ATOM 0 HE2 LYS X 36 42.522 -8.242 5.722 1.00 0.00 H new ATOM 0 HE3 LYS X 36 41.465 -8.976 6.911 1.00 0.00 H new ATOM 0 HZ1 LYS X 36 41.908 -10.419 4.996 1.00 0.00 H new ATOM 0 HZ2 LYS X 36 40.252 -10.083 5.167 1.00 0.00 H new ATOM 0 HZ3 LYS X 36 41.159 -9.295 3.967 1.00 0.00 H new ATOM 550 N ASN X 37 34.868 -5.465 7.142 1.00 0.00 N ATOM 551 CA ASN X 37 34.195 -4.303 7.743 1.00 0.00 C ATOM 552 C ASN X 37 34.676 -3.005 7.075 1.00 0.00 C ATOM 553 O ASN X 37 34.816 -1.962 7.713 1.00 0.00 O ATOM 554 CB ASN X 37 34.457 -4.289 9.266 1.00 0.00 C ATOM 555 CG ASN X 37 33.852 -3.102 9.989 1.00 0.00 C ATOM 556 OD1 ASN X 37 32.636 -2.921 10.009 1.00 0.00 O ATOM 557 ND2 ASN X 37 34.710 -2.285 10.587 1.00 0.00 N ATOM 0 H ASN X 37 34.245 -6.109 6.655 1.00 0.00 H new ATOM 0 HA ASN X 37 33.120 -4.376 7.580 1.00 0.00 H new ATOM 0 HB2 ASN X 37 34.059 -5.206 9.700 1.00 0.00 H new ATOM 0 HB3 ASN X 37 35.533 -4.295 9.438 1.00 0.00 H new ATOM 0 HD21 ASN X 37 34.368 -1.466 11.090 1.00 0.00 H new ATOM 0 HD22 ASN X 37 35.711 -2.476 10.543 1.00 0.00 H new ATOM 564 N TYR X 38 35.025 -3.117 5.794 1.00 0.00 N ATOM 565 CA TYR X 38 35.609 -2.011 5.031 1.00 0.00 C ATOM 566 C TYR X 38 36.902 -1.556 5.688 1.00 0.00 C ATOM 567 O TYR X 38 36.971 -0.467 6.260 1.00 0.00 O ATOM 568 CB TYR X 38 34.632 -0.834 4.900 1.00 0.00 C ATOM 569 CG TYR X 38 33.427 -1.112 4.021 1.00 0.00 C ATOM 570 CD1 TYR X 38 33.178 -2.380 3.511 1.00 0.00 C ATOM 571 CD2 TYR X 38 32.536 -0.097 3.706 1.00 0.00 C ATOM 572 CE1 TYR X 38 32.079 -2.624 2.711 1.00 0.00 C ATOM 573 CE2 TYR X 38 31.436 -0.332 2.905 1.00 0.00 C ATOM 574 CZ TYR X 38 31.210 -1.595 2.410 1.00 0.00 C ATOM 575 OH TYR X 38 30.119 -1.828 1.609 1.00 0.00 O ATOM 0 H TYR X 38 34.912 -3.975 5.255 1.00 0.00 H new ATOM 0 HA TYR X 38 35.823 -2.372 4.025 1.00 0.00 H new ATOM 0 HB2 TYR X 38 34.284 -0.555 5.894 1.00 0.00 H new ATOM 0 HB3 TYR X 38 35.169 0.025 4.497 1.00 0.00 H new ATOM 0 HD1 TYR X 38 33.855 -3.188 3.744 1.00 0.00 H new ATOM 0 HD2 TYR X 38 32.706 0.896 4.095 1.00 0.00 H new ATOM 0 HE1 TYR X 38 31.900 -3.616 2.323 1.00 0.00 H new ATOM 0 HE2 TYR X 38 30.756 0.473 2.668 1.00 0.00 H new ATOM 0 HH TYR X 38 29.611 -0.997 1.498 1.00 0.00 H new ATOM 585 N ASP X 39 37.877 -2.452 5.720 1.00 0.00 N ATOM 586 CA ASP X 39 39.112 -2.194 6.450 1.00 0.00 C ATOM 587 C ASP X 39 40.199 -1.655 5.546 1.00 0.00 C ATOM 588 O ASP X 39 40.641 -2.337 4.621 1.00 0.00 O ATOM 589 CB ASP X 39 39.598 -3.468 7.134 1.00 0.00 C ATOM 590 CG ASP X 39 40.856 -3.258 7.936 1.00 0.00 C ATOM 591 OD1 ASP X 39 40.870 -2.356 8.796 1.00 0.00 O ATOM 592 OD2 ASP X 39 41.828 -4.000 7.715 1.00 0.00 O ATOM 0 H ASP X 39 37.839 -3.358 5.253 1.00 0.00 H new ATOM 0 HA ASP X 39 38.893 -1.436 7.201 1.00 0.00 H new ATOM 0 HB2 ASP X 39 38.813 -3.844 7.790 1.00 0.00 H new ATOM 0 HB3 ASP X 39 39.777 -4.234 6.380 1.00 0.00 H new ATOM 597 N ILE X 40 40.739 -0.504 5.916 1.00 0.00 N ATOM 598 CA ILE X 40 41.905 0.026 5.236 1.00 0.00 C ATOM 599 C ILE X 40 43.176 -0.462 5.907 1.00 0.00 C ATOM 600 O ILE X 40 44.272 -0.259 5.398 1.00 0.00 O ATOM 601 CB ILE X 40 41.919 1.572 5.153 1.00 0.00 C ATOM 602 CG1 ILE X 40 41.511 2.227 6.484 1.00 0.00 C ATOM 603 CG2 ILE X 40 41.014 2.035 4.024 1.00 0.00 C ATOM 604 CD1 ILE X 40 40.021 2.478 6.622 1.00 0.00 C ATOM 0 H ILE X 40 40.389 0.076 6.679 1.00 0.00 H new ATOM 0 HA ILE X 40 41.854 -0.346 4.213 1.00 0.00 H new ATOM 0 HB ILE X 40 42.942 1.887 4.947 1.00 0.00 H new ATOM 0 HG12 ILE X 40 41.838 1.589 7.305 1.00 0.00 H new ATOM 0 HG13 ILE X 40 42.039 3.175 6.586 1.00 0.00 H new ATOM 0 HG21 ILE X 40 41.027 3.124 3.970 1.00 0.00 H new ATOM 0 HG22 ILE X 40 41.368 1.620 3.080 1.00 0.00 H new ATOM 0 HG23 ILE X 40 39.996 1.694 4.211 1.00 0.00 H new ATOM 0 HD11 ILE X 40 39.818 2.941 7.587 1.00 0.00 H new ATOM 0 HD12 ILE X 40 39.688 3.142 5.824 1.00 0.00 H new ATOM 0 HD13 ILE X 40 39.485 1.531 6.554 1.00 0.00 H new ATOM 616 N GLY X 41 43.018 -1.150 7.031 1.00 0.00 N ATOM 617 CA GLY X 41 44.163 -1.696 7.722 1.00 0.00 C ATOM 618 C GLY X 41 44.900 -2.709 6.881 1.00 0.00 C ATOM 619 O GLY X 41 46.129 -2.704 6.808 1.00 0.00 O ATOM 0 H GLY X 41 42.118 -1.338 7.473 1.00 0.00 H new ATOM 0 HA2 GLY X 41 44.842 -0.888 7.994 1.00 0.00 H new ATOM 0 HA3 GLY X 41 43.837 -2.164 8.651 1.00 0.00 H new ATOM 623 N ALA X 42 44.132 -3.531 6.191 1.00 0.00 N ATOM 624 CA ALA X 42 44.681 -4.513 5.273 1.00 0.00 C ATOM 625 C ALA X 42 44.603 -4.018 3.840 1.00 0.00 C ATOM 626 O ALA X 42 45.347 -4.475 2.977 1.00 0.00 O ATOM 627 CB ALA X 42 43.958 -5.843 5.417 1.00 0.00 C ATOM 0 H ALA X 42 43.114 -3.538 6.250 1.00 0.00 H new ATOM 0 HA ALA X 42 45.731 -4.661 5.525 1.00 0.00 H new ATOM 0 HB1 ALA X 42 44.384 -6.566 4.721 1.00 0.00 H new ATOM 0 HB2 ALA X 42 44.072 -6.211 6.437 1.00 0.00 H new ATOM 0 HB3 ALA X 42 42.899 -5.707 5.197 1.00 0.00 H new ATOM 633 N ALA X 43 43.715 -3.061 3.599 1.00 0.00 N ATOM 634 CA ALA X 43 43.566 -2.480 2.267 1.00 0.00 C ATOM 635 C ALA X 43 44.809 -1.698 1.882 1.00 0.00 C ATOM 636 O ALA X 43 45.245 -1.743 0.732 1.00 0.00 O ATOM 637 CB ALA X 43 42.345 -1.580 2.199 1.00 0.00 C ATOM 0 H ALA X 43 43.089 -2.671 4.304 1.00 0.00 H new ATOM 0 HA ALA X 43 43.432 -3.299 1.560 1.00 0.00 H new ATOM 0 HB1 ALA X 43 42.258 -1.161 1.197 1.00 0.00 H new ATOM 0 HB2 ALA X 43 41.452 -2.161 2.428 1.00 0.00 H new ATOM 0 HB3 ALA X 43 42.448 -0.772 2.923 1.00 0.00 H new ATOM 643 N LEU X 44 45.377 -0.988 2.854 1.00 0.00 N ATOM 644 CA LEU X 44 46.583 -0.197 2.628 1.00 0.00 C ATOM 645 C LEU X 44 47.720 -1.065 2.118 1.00 0.00 C ATOM 646 O LEU X 44 48.486 -0.640 1.257 1.00 0.00 O ATOM 647 CB LEU X 44 47.007 0.534 3.905 1.00 0.00 C ATOM 648 CG LEU X 44 46.559 2.000 3.998 1.00 0.00 C ATOM 649 CD1 LEU X 44 45.068 2.135 3.731 1.00 0.00 C ATOM 650 CD2 LEU X 44 46.902 2.569 5.362 1.00 0.00 C ATOM 0 H LEU X 44 45.020 -0.945 3.808 1.00 0.00 H new ATOM 0 HA LEU X 44 46.350 0.546 1.865 1.00 0.00 H new ATOM 0 HB2 LEU X 44 46.608 -0.006 4.763 1.00 0.00 H new ATOM 0 HB3 LEU X 44 48.094 0.497 3.982 1.00 0.00 H new ATOM 0 HG LEU X 44 47.092 2.566 3.234 1.00 0.00 H new ATOM 0 HD11 LEU X 44 44.779 3.183 3.803 1.00 0.00 H new ATOM 0 HD12 LEU X 44 44.842 1.765 2.731 1.00 0.00 H new ATOM 0 HD13 LEU X 44 44.512 1.554 4.467 1.00 0.00 H new ATOM 0 HD21 LEU X 44 46.579 3.609 5.414 1.00 0.00 H new ATOM 0 HD22 LEU X 44 46.394 1.992 6.135 1.00 0.00 H new ATOM 0 HD23 LEU X 44 47.979 2.516 5.518 1.00 0.00 H new ATOM 662 N ASP X 45 47.796 -2.290 2.635 1.00 0.00 N ATOM 663 CA ASP X 45 48.814 -3.255 2.227 1.00 0.00 C ATOM 664 C ASP X 45 48.890 -3.380 0.702 1.00 0.00 C ATOM 665 O ASP X 45 49.973 -3.405 0.122 1.00 0.00 O ATOM 666 CB ASP X 45 48.499 -4.615 2.858 1.00 0.00 C ATOM 667 CG ASP X 45 49.580 -5.650 2.634 1.00 0.00 C ATOM 668 OD1 ASP X 45 49.787 -6.070 1.479 1.00 0.00 O ATOM 669 OD2 ASP X 45 50.212 -6.059 3.626 1.00 0.00 O ATOM 0 H ASP X 45 47.155 -2.640 3.347 1.00 0.00 H new ATOM 0 HA ASP X 45 49.786 -2.903 2.574 1.00 0.00 H new ATOM 0 HB2 ASP X 45 48.350 -4.483 3.930 1.00 0.00 H new ATOM 0 HB3 ASP X 45 47.560 -4.988 2.449 1.00 0.00 H new ATOM 674 N THR X 46 47.744 -3.500 0.058 1.00 0.00 N ATOM 675 CA THR X 46 47.710 -3.676 -1.384 1.00 0.00 C ATOM 676 C THR X 46 47.689 -2.343 -2.145 1.00 0.00 C ATOM 677 O THR X 46 48.141 -2.278 -3.289 1.00 0.00 O ATOM 678 CB THR X 46 46.518 -4.545 -1.760 1.00 0.00 C ATOM 679 OG1 THR X 46 45.448 -4.330 -0.856 1.00 0.00 O ATOM 680 CG2 THR X 46 46.831 -6.024 -1.762 1.00 0.00 C ATOM 0 H THR X 46 46.828 -3.479 0.507 1.00 0.00 H new ATOM 0 HA THR X 46 48.632 -4.175 -1.682 1.00 0.00 H new ATOM 0 HB THR X 46 46.248 -4.251 -2.774 1.00 0.00 H new ATOM 0 HG1 THR X 46 44.691 -3.931 -1.334 1.00 0.00 H new ATOM 0 HG21 THR X 46 45.938 -6.585 -2.038 1.00 0.00 H new ATOM 0 HG22 THR X 46 47.624 -6.227 -2.482 1.00 0.00 H new ATOM 0 HG23 THR X 46 47.157 -6.328 -0.767 1.00 0.00 H new ATOM 688 N ILE X 47 47.267 -1.259 -1.495 1.00 0.00 N ATOM 689 CA ILE X 47 47.325 0.062 -2.127 1.00 0.00 C ATOM 690 C ILE X 47 48.674 0.745 -1.885 1.00 0.00 C ATOM 691 O ILE X 47 48.731 1.956 -1.671 1.00 0.00 O ATOM 692 CB ILE X 47 46.166 1.010 -1.729 1.00 0.00 C ATOM 693 CG1 ILE X 47 45.975 1.065 -0.220 1.00 0.00 C ATOM 694 CG2 ILE X 47 44.870 0.602 -2.417 1.00 0.00 C ATOM 695 CD1 ILE X 47 44.784 1.898 0.202 1.00 0.00 C ATOM 0 H ILE X 47 46.887 -1.265 -0.548 1.00 0.00 H new ATOM 0 HA ILE X 47 47.207 -0.135 -3.193 1.00 0.00 H new ATOM 0 HB ILE X 47 46.437 2.011 -2.065 1.00 0.00 H new ATOM 0 HG12 ILE X 47 45.854 0.051 0.161 1.00 0.00 H new ATOM 0 HG13 ILE X 47 46.876 1.473 0.239 1.00 0.00 H new ATOM 0 HG21 ILE X 47 44.071 1.283 -2.122 1.00 0.00 H new ATOM 0 HG22 ILE X 47 45.003 0.646 -3.498 1.00 0.00 H new ATOM 0 HG23 ILE X 47 44.607 -0.415 -2.124 1.00 0.00 H new ATOM 0 HD11 ILE X 47 44.705 1.895 1.289 1.00 0.00 H new ATOM 0 HD12 ILE X 47 44.913 2.922 -0.150 1.00 0.00 H new ATOM 0 HD13 ILE X 47 43.875 1.478 -0.229 1.00 0.00 H new ATOM 707 N GLN X 48 49.751 -0.048 -2.025 1.00 0.00 N ATOM 708 CA GLN X 48 51.150 0.421 -1.960 1.00 0.00 C ATOM 709 C GLN X 48 51.695 0.477 -0.533 1.00 0.00 C ATOM 710 O GLN X 48 52.578 1.285 -0.236 1.00 0.00 O ATOM 711 CB GLN X 48 51.343 1.777 -2.662 1.00 0.00 C ATOM 712 CG GLN X 48 51.012 1.751 -4.149 1.00 0.00 C ATOM 713 CD GLN X 48 49.824 2.627 -4.493 1.00 0.00 C ATOM 714 OE1 GLN X 48 49.900 3.852 -4.417 1.00 0.00 O ATOM 715 NE2 GLN X 48 48.715 2.003 -4.863 1.00 0.00 N ATOM 0 H GLN X 48 49.674 -1.052 -2.190 1.00 0.00 H new ATOM 0 HA GLN X 48 51.730 -0.327 -2.500 1.00 0.00 H new ATOM 0 HB2 GLN X 48 50.716 2.522 -2.172 1.00 0.00 H new ATOM 0 HB3 GLN X 48 52.377 2.098 -2.535 1.00 0.00 H new ATOM 0 HG2 GLN X 48 51.881 2.083 -4.717 1.00 0.00 H new ATOM 0 HG3 GLN X 48 50.804 0.725 -4.454 1.00 0.00 H new ATOM 0 HE21 GLN X 48 48.695 0.984 -4.913 1.00 0.00 H new ATOM 0 HE22 GLN X 48 47.881 2.541 -5.098 1.00 0.00 H new ATOM 724 N TYR X 49 51.319 -0.503 0.281 1.00 0.00 N ATOM 725 CA TYR X 49 51.932 -0.690 1.598 1.00 0.00 C ATOM 726 C TYR X 49 52.255 -2.163 1.815 1.00 0.00 C ATOM 727 O TYR X 49 52.021 -2.709 2.893 1.00 0.00 O ATOM 728 CB TYR X 49 51.021 -0.206 2.737 1.00 0.00 C ATOM 729 CG TYR X 49 50.971 1.293 2.914 1.00 0.00 C ATOM 730 CD1 TYR X 49 50.349 2.111 1.982 1.00 0.00 C ATOM 731 CD2 TYR X 49 51.554 1.889 4.022 1.00 0.00 C ATOM 732 CE1 TYR X 49 50.310 3.480 2.148 1.00 0.00 C ATOM 733 CE2 TYR X 49 51.518 3.256 4.197 1.00 0.00 C ATOM 734 CZ TYR X 49 50.897 4.048 3.259 1.00 0.00 C ATOM 735 OH TYR X 49 50.866 5.412 3.430 1.00 0.00 O ATOM 0 H TYR X 49 50.593 -1.182 0.055 1.00 0.00 H new ATOM 0 HA TYR X 49 52.843 -0.092 1.616 1.00 0.00 H new ATOM 0 HB2 TYR X 49 50.010 -0.570 2.555 1.00 0.00 H new ATOM 0 HB3 TYR X 49 51.359 -0.657 3.670 1.00 0.00 H new ATOM 0 HD1 TYR X 49 49.887 1.669 1.112 1.00 0.00 H new ATOM 0 HD2 TYR X 49 52.045 1.272 4.760 1.00 0.00 H new ATOM 0 HE1 TYR X 49 49.823 4.103 1.412 1.00 0.00 H new ATOM 0 HE2 TYR X 49 51.975 3.703 5.067 1.00 0.00 H new ATOM 0 HH TYR X 49 51.324 5.648 4.264 1.00 0.00 H new