USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 332 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 34 GLN :FLIP amide:sc= -0.411 F(o=-2.1,f=-0.41) USER MOD Set 1.2: A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 140:sc= -4.49! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN :FLIP amide:sc= -6.38! C(o=-9.7!,f=-6.4!) USER MOD Single : A 17 MET CE :methyl -145:sc= -4.18! (180deg=-4.88!) USER MOD Single : A 19 SER OG : rot 5:sc= 1.02! USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -27:sc= 0.729 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0587 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN :FLIP amide:sc= -5.24! C(o=-6.3!,f=-5.2!) USER MOD Single : A 46 THR OG1 : rot 97:sc= -0.0619 USER MOD Single : A 48 GLN : amide:sc= -6.36! C(o=-6.4!,f=-8.5!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ASP A 7 31.120 -6.924 1.525 1.00 0.00 N ATOM 75 CA ASP A 7 31.713 -7.780 2.540 1.00 0.00 C ATOM 76 C ASP A 7 32.140 -6.925 3.719 1.00 0.00 C ATOM 77 O ASP A 7 32.422 -5.743 3.551 1.00 0.00 O ATOM 78 CB ASP A 7 32.916 -8.539 1.975 1.00 0.00 C ATOM 79 CG ASP A 7 32.574 -9.322 0.723 1.00 0.00 C ATOM 80 OD1 ASP A 7 32.167 -10.496 0.849 1.00 0.00 O ATOM 81 OD2 ASP A 7 32.714 -8.762 -0.384 1.00 0.00 O ATOM 0 HA ASP A 7 30.975 -8.514 2.865 1.00 0.00 H new ATOM 0 HB2 ASP A 7 33.714 -7.832 1.750 1.00 0.00 H new ATOM 0 HB3 ASP A 7 33.299 -9.222 2.733 1.00 0.00 H new ATOM 86 N PRO A 8 32.195 -7.497 4.926 1.00 0.00 N ATOM 87 CA PRO A 8 32.593 -6.762 6.113 1.00 0.00 C ATOM 88 C PRO A 8 33.606 -5.669 5.787 1.00 0.00 C ATOM 89 O PRO A 8 33.384 -4.495 6.074 1.00 0.00 O ATOM 90 CB PRO A 8 33.213 -7.856 6.976 1.00 0.00 C ATOM 91 CG PRO A 8 32.445 -9.095 6.630 1.00 0.00 C ATOM 92 CD PRO A 8 31.890 -8.903 5.233 1.00 0.00 C ATOM 0 HA PRO A 8 31.768 -6.237 6.595 1.00 0.00 H new ATOM 0 HB2 PRO A 8 34.275 -7.976 6.761 1.00 0.00 H new ATOM 0 HB3 PRO A 8 33.127 -7.620 8.037 1.00 0.00 H new ATOM 0 HG2 PRO A 8 33.091 -9.972 6.670 1.00 0.00 H new ATOM 0 HG3 PRO A 8 31.639 -9.260 7.345 1.00 0.00 H new ATOM 0 HD2 PRO A 8 32.360 -9.580 4.519 1.00 0.00 H new ATOM 0 HD3 PRO A 8 30.818 -9.097 5.198 1.00 0.00 H new ATOM 100 N ARG A 9 34.719 -6.073 5.188 1.00 0.00 N ATOM 101 CA ARG A 9 35.789 -5.151 4.817 1.00 0.00 C ATOM 102 C ARG A 9 35.362 -4.148 3.740 1.00 0.00 C ATOM 103 O ARG A 9 35.851 -3.029 3.700 1.00 0.00 O ATOM 104 CB ARG A 9 36.981 -5.952 4.311 1.00 0.00 C ATOM 105 CG ARG A 9 37.472 -6.995 5.304 1.00 0.00 C ATOM 106 CD ARG A 9 37.014 -8.393 4.916 1.00 0.00 C ATOM 107 NE ARG A 9 36.864 -9.262 6.082 1.00 0.00 N ATOM 108 CZ ARG A 9 36.325 -10.478 6.032 1.00 0.00 C ATOM 109 NH1 ARG A 9 35.886 -10.963 4.879 1.00 0.00 N ATOM 110 NH2 ARG A 9 36.223 -11.208 7.135 1.00 0.00 N ATOM 0 H ARG A 9 34.907 -7.046 4.946 1.00 0.00 H new ATOM 0 HA ARG A 9 36.049 -4.578 5.707 1.00 0.00 H new ATOM 0 HB2 ARG A 9 36.707 -6.448 3.380 1.00 0.00 H new ATOM 0 HB3 ARG A 9 37.798 -5.268 4.080 1.00 0.00 H new ATOM 0 HG2 ARG A 9 38.561 -6.968 5.353 1.00 0.00 H new ATOM 0 HG3 ARG A 9 37.102 -6.753 6.300 1.00 0.00 H new ATOM 0 HD2 ARG A 9 36.064 -8.329 4.386 1.00 0.00 H new ATOM 0 HD3 ARG A 9 37.735 -8.832 4.226 1.00 0.00 H new ATOM 0 HE ARG A 9 37.191 -8.917 6.985 1.00 0.00 H new ATOM 0 HH11 ARG A 9 35.961 -10.404 4.029 1.00 0.00 H new ATOM 0 HH12 ARG A 9 35.473 -11.895 4.842 1.00 0.00 H new ATOM 0 HH21 ARG A 9 36.558 -10.838 8.024 1.00 0.00 H new ATOM 0 HH22 ARG A 9 35.809 -12.140 7.094 1.00 0.00 H new ATOM 124 N LEU A 10 34.476 -4.564 2.855 1.00 0.00 N ATOM 125 CA LEU A 10 34.024 -3.703 1.778 1.00 0.00 C ATOM 126 C LEU A 10 32.835 -2.867 2.231 1.00 0.00 C ATOM 127 O LEU A 10 32.672 -1.722 1.823 1.00 0.00 O ATOM 128 CB LEU A 10 33.717 -4.529 0.535 1.00 0.00 C ATOM 129 CG LEU A 10 34.964 -5.049 -0.194 1.00 0.00 C ATOM 130 CD1 LEU A 10 35.609 -3.938 -1.008 1.00 0.00 C ATOM 131 CD2 LEU A 10 35.972 -5.615 0.801 1.00 0.00 C ATOM 0 H LEU A 10 34.055 -5.493 2.860 1.00 0.00 H new ATOM 0 HA LEU A 10 34.820 -3.007 1.512 1.00 0.00 H new ATOM 0 HB2 LEU A 10 33.095 -5.378 0.820 1.00 0.00 H new ATOM 0 HB3 LEU A 10 33.131 -3.923 -0.156 1.00 0.00 H new ATOM 0 HG LEU A 10 34.653 -5.846 -0.870 1.00 0.00 H new ATOM 0 HD11 LEU A 10 36.491 -4.325 -1.518 1.00 0.00 H new ATOM 0 HD12 LEU A 10 34.897 -3.567 -1.746 1.00 0.00 H new ATOM 0 HD13 LEU A 10 35.901 -3.124 -0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 10 36.848 -5.978 0.264 1.00 0.00 H new ATOM 0 HD22 LEU A 10 36.272 -4.834 1.499 1.00 0.00 H new ATOM 0 HD23 LEU A 10 35.517 -6.438 1.352 1.00 0.00 H new ATOM 143 N ILE A 11 32.043 -3.419 3.133 1.00 0.00 N ATOM 144 CA ILE A 11 30.926 -2.684 3.693 1.00 0.00 C ATOM 145 C ILE A 11 31.470 -1.762 4.777 1.00 0.00 C ATOM 146 O ILE A 11 30.887 -0.725 5.097 1.00 0.00 O ATOM 147 CB ILE A 11 29.861 -3.624 4.294 1.00 0.00 C ATOM 148 CG1 ILE A 11 28.535 -2.884 4.482 1.00 0.00 C ATOM 149 CG2 ILE A 11 30.345 -4.197 5.617 1.00 0.00 C ATOM 150 CD1 ILE A 11 27.324 -3.721 4.129 1.00 0.00 C ATOM 0 H ILE A 11 32.152 -4.368 3.491 1.00 0.00 H new ATOM 0 HA ILE A 11 30.441 -2.116 2.899 1.00 0.00 H new ATOM 0 HB ILE A 11 29.697 -4.448 3.600 1.00 0.00 H new ATOM 0 HG12 ILE A 11 28.453 -2.559 5.519 1.00 0.00 H new ATOM 0 HG13 ILE A 11 28.538 -1.985 3.865 1.00 0.00 H new ATOM 0 HG21 ILE A 11 29.582 -4.858 6.028 1.00 0.00 H new ATOM 0 HG22 ILE A 11 31.264 -4.760 5.455 1.00 0.00 H new ATOM 0 HG23 ILE A 11 30.536 -3.384 6.317 1.00 0.00 H new ATOM 0 HD11 ILE A 11 26.418 -3.135 4.285 1.00 0.00 H new ATOM 0 HD12 ILE A 11 27.384 -4.025 3.084 1.00 0.00 H new ATOM 0 HD13 ILE A 11 27.297 -4.607 4.763 1.00 0.00 H new ATOM 162 N GLU A 12 32.624 -2.158 5.310 1.00 0.00 N ATOM 163 CA GLU A 12 33.314 -1.387 6.336 1.00 0.00 C ATOM 164 C GLU A 12 34.390 -0.499 5.714 1.00 0.00 C ATOM 165 O GLU A 12 34.351 0.722 5.849 1.00 0.00 O ATOM 166 CB GLU A 12 33.934 -2.309 7.388 1.00 0.00 C ATOM 167 CG GLU A 12 32.905 -3.074 8.204 1.00 0.00 C ATOM 168 CD GLU A 12 33.533 -4.127 9.096 1.00 0.00 C ATOM 169 OE1 GLU A 12 34.777 -4.227 9.110 1.00 0.00 O ATOM 170 OE2 GLU A 12 32.780 -4.849 9.782 1.00 0.00 O ATOM 0 H GLU A 12 33.103 -3.018 5.043 1.00 0.00 H new ATOM 0 HA GLU A 12 32.578 -0.750 6.826 1.00 0.00 H new ATOM 0 HB2 GLU A 12 34.595 -3.020 6.892 1.00 0.00 H new ATOM 0 HB3 GLU A 12 34.552 -1.715 8.062 1.00 0.00 H new ATOM 0 HG2 GLU A 12 32.340 -2.373 8.818 1.00 0.00 H new ATOM 0 HG3 GLU A 12 32.194 -3.552 7.530 1.00 0.00 H new ATOM 177 N SER A 13 35.362 -1.126 5.046 1.00 0.00 N ATOM 178 CA SER A 13 36.464 -0.397 4.419 1.00 0.00 C ATOM 179 C SER A 13 36.039 0.309 3.132 1.00 0.00 C ATOM 180 O SER A 13 36.412 1.459 2.914 1.00 0.00 O ATOM 181 CB SER A 13 37.646 -1.328 4.137 1.00 0.00 C ATOM 182 OG SER A 13 38.880 -0.674 4.376 1.00 0.00 O ATOM 0 H SER A 13 35.407 -2.138 4.926 1.00 0.00 H new ATOM 0 HA SER A 13 36.773 0.370 5.130 1.00 0.00 H new ATOM 0 HB2 SER A 13 37.573 -2.214 4.767 1.00 0.00 H new ATOM 0 HB3 SER A 13 37.606 -1.668 3.102 1.00 0.00 H new ATOM 0 HG SER A 13 39.500 -1.294 4.813 1.00 0.00 H new ATOM 188 N LEU A 14 35.249 -0.345 2.277 1.00 0.00 N ATOM 189 CA LEU A 14 34.809 0.318 1.052 1.00 0.00 C ATOM 190 C LEU A 14 33.861 1.441 1.435 1.00 0.00 C ATOM 191 O LEU A 14 34.131 2.614 1.180 1.00 0.00 O ATOM 192 CB LEU A 14 34.139 -0.658 0.083 1.00 0.00 C ATOM 193 CG LEU A 14 34.626 -0.563 -1.363 1.00 0.00 C ATOM 194 CD1 LEU A 14 33.677 -1.295 -2.299 1.00 0.00 C ATOM 195 CD2 LEU A 14 34.771 0.893 -1.776 1.00 0.00 C ATOM 0 H LEU A 14 34.912 -1.299 2.404 1.00 0.00 H new ATOM 0 HA LEU A 14 35.677 0.720 0.530 1.00 0.00 H new ATOM 0 HB2 LEU A 14 34.304 -1.674 0.441 1.00 0.00 H new ATOM 0 HB3 LEU A 14 33.063 -0.485 0.101 1.00 0.00 H new ATOM 0 HG LEU A 14 35.603 -1.041 -1.431 1.00 0.00 H new ATOM 0 HD11 LEU A 14 34.042 -1.215 -3.323 1.00 0.00 H new ATOM 0 HD12 LEU A 14 33.623 -2.346 -2.014 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.684 -0.850 -2.232 1.00 0.00 H new ATOM 0 HD21 LEU A 14 35.118 0.946 -2.808 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.806 1.393 -1.692 1.00 0.00 H new ATOM 0 HD23 LEU A 14 35.493 1.386 -1.125 1.00 0.00 H new ATOM 207 N SER A 15 32.755 1.072 2.078 1.00 0.00 N ATOM 208 CA SER A 15 31.749 2.041 2.543 1.00 0.00 C ATOM 209 C SER A 15 32.378 3.216 3.317 1.00 0.00 C ATOM 210 O SER A 15 31.718 4.224 3.574 1.00 0.00 O ATOM 211 CB SER A 15 30.712 1.339 3.419 1.00 0.00 C ATOM 212 OG SER A 15 29.472 2.024 3.392 1.00 0.00 O ATOM 0 H SER A 15 32.526 0.102 2.293 1.00 0.00 H new ATOM 0 HA SER A 15 31.267 2.455 1.657 1.00 0.00 H new ATOM 0 HB2 SER A 15 30.573 0.315 3.073 1.00 0.00 H new ATOM 0 HB3 SER A 15 31.077 1.282 4.445 1.00 0.00 H new ATOM 0 HG SER A 15 28.826 1.553 3.959 1.00 0.00 H new ATOM 218 N GLN A 16 33.668 3.104 3.616 1.00 0.00 N ATOM 219 CA GLN A 16 34.395 4.179 4.279 1.00 0.00 C ATOM 220 C GLN A 16 35.108 5.001 3.217 1.00 0.00 C ATOM 221 O GLN A 16 35.215 6.223 3.318 1.00 0.00 O ATOM 222 CB GLN A 16 35.393 3.640 5.320 1.00 0.00 C ATOM 223 CG GLN A 16 36.853 3.658 4.880 1.00 0.00 C ATOM 224 CD GLN A 16 37.416 5.059 4.716 1.00 0.00 C ATOM 225 OE1 GLN A 16 37.968 5.333 3.536 1.00 0.00 O flip ATOM 226 NE2 GLN A 16 37.355 5.880 5.632 1.00 0.00 N flip ATOM 0 H GLN A 16 34.231 2.279 3.409 1.00 0.00 H new ATOM 0 HA GLN A 16 33.688 4.804 4.824 1.00 0.00 H new ATOM 0 HB2 GLN A 16 35.297 4.228 6.233 1.00 0.00 H new ATOM 0 HB3 GLN A 16 35.117 2.616 5.570 1.00 0.00 H new ATOM 0 HG2 GLN A 16 37.452 3.117 5.612 1.00 0.00 H new ATOM 0 HG3 GLN A 16 36.946 3.124 3.934 1.00 0.00 H new ATOM 0 HE21 GLN A 16 36.922 5.623 6.519 1.00 0.00 H new ATOM 0 HE22 GLN A 16 37.738 6.817 5.504 1.00 0.00 H new ATOM 235 N MET A 17 35.600 4.302 2.201 1.00 0.00 N ATOM 236 CA MET A 17 36.317 4.929 1.105 1.00 0.00 C ATOM 237 C MET A 17 35.375 5.323 -0.027 1.00 0.00 C ATOM 238 O MET A 17 35.788 5.997 -0.970 1.00 0.00 O ATOM 239 CB MET A 17 37.406 3.993 0.578 1.00 0.00 C ATOM 240 CG MET A 17 38.778 4.640 0.506 1.00 0.00 C ATOM 241 SD MET A 17 39.638 4.279 -1.038 1.00 0.00 S ATOM 242 CE MET A 17 39.316 2.526 -1.208 1.00 0.00 C ATOM 0 H MET A 17 35.512 3.289 2.117 1.00 0.00 H new ATOM 0 HA MET A 17 36.780 5.838 1.490 1.00 0.00 H new ATOM 0 HB2 MET A 17 37.461 3.114 1.220 1.00 0.00 H new ATOM 0 HB3 MET A 17 37.125 3.644 -0.416 1.00 0.00 H new ATOM 0 HG2 MET A 17 38.672 5.719 0.614 1.00 0.00 H new ATOM 0 HG3 MET A 17 39.383 4.293 1.344 1.00 0.00 H new ATOM 0 HE1 MET A 17 40.181 2.039 -1.659 1.00 0.00 H new ATOM 0 HE2 MET A 17 39.128 2.094 -0.225 1.00 0.00 H new ATOM 0 HE3 MET A 17 38.443 2.376 -1.843 1.00 0.00 H new ATOM 252 N LEU A 18 34.105 4.921 0.060 1.00 0.00 N ATOM 253 CA LEU A 18 33.142 5.275 -0.979 1.00 0.00 C ATOM 254 C LEU A 18 32.515 6.637 -0.695 1.00 0.00 C ATOM 255 O LEU A 18 32.731 7.596 -1.436 1.00 0.00 O ATOM 256 CB LEU A 18 32.055 4.209 -1.101 1.00 0.00 C ATOM 257 CG LEU A 18 31.718 3.806 -2.537 1.00 0.00 C ATOM 258 CD1 LEU A 18 31.885 2.307 -2.724 1.00 0.00 C ATOM 259 CD2 LEU A 18 30.303 4.236 -2.895 1.00 0.00 C ATOM 0 H LEU A 18 33.727 4.361 0.824 1.00 0.00 H new ATOM 0 HA LEU A 18 33.678 5.330 -1.926 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.372 3.321 -0.553 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.149 4.575 -0.618 1.00 0.00 H new ATOM 0 HG LEU A 18 32.411 4.314 -3.208 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.641 2.039 -3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.917 2.026 -2.511 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.218 1.779 -2.043 1.00 0.00 H new ATOM 0 HD21 LEU A 18 30.081 3.941 -3.921 1.00 0.00 H new ATOM 0 HD22 LEU A 18 29.595 3.757 -2.218 1.00 0.00 H new ATOM 0 HD23 LEU A 18 30.217 5.319 -2.803 1.00 0.00 H new ATOM 271 N SER A 19 31.728 6.718 0.378 1.00 0.00 N ATOM 272 CA SER A 19 31.057 7.963 0.761 1.00 0.00 C ATOM 273 C SER A 19 32.043 9.060 1.174 1.00 0.00 C ATOM 274 O SER A 19 31.633 10.155 1.560 1.00 0.00 O ATOM 275 CB SER A 19 30.079 7.699 1.906 1.00 0.00 C ATOM 276 OG SER A 19 29.655 8.913 2.501 1.00 0.00 O ATOM 0 H SER A 19 31.538 5.933 1.001 1.00 0.00 H new ATOM 0 HA SER A 19 30.520 8.319 -0.119 1.00 0.00 H new ATOM 0 HB2 SER A 19 29.214 7.152 1.531 1.00 0.00 H new ATOM 0 HB3 SER A 19 30.554 7.068 2.657 1.00 0.00 H new ATOM 0 HG SER A 19 30.018 9.670 1.995 1.00 0.00 H new ATOM 282 N MET A 20 33.337 8.780 1.069 1.00 0.00 N ATOM 283 CA MET A 20 34.356 9.763 1.407 1.00 0.00 C ATOM 284 C MET A 20 34.818 10.469 0.142 1.00 0.00 C ATOM 285 O MET A 20 35.252 11.620 0.175 1.00 0.00 O ATOM 286 CB MET A 20 35.542 9.092 2.101 1.00 0.00 C ATOM 287 CG MET A 20 35.936 9.757 3.410 1.00 0.00 C ATOM 288 SD MET A 20 37.651 9.434 3.860 1.00 0.00 S ATOM 289 CE MET A 20 37.862 10.569 5.230 1.00 0.00 C ATOM 0 H MET A 20 33.703 7.882 0.753 1.00 0.00 H new ATOM 0 HA MET A 20 33.929 10.494 2.094 1.00 0.00 H new ATOM 0 HB2 MET A 20 35.297 8.048 2.293 1.00 0.00 H new ATOM 0 HB3 MET A 20 36.399 9.099 1.427 1.00 0.00 H new ATOM 0 HG2 MET A 20 35.782 10.833 3.328 1.00 0.00 H new ATOM 0 HG3 MET A 20 35.282 9.401 4.206 1.00 0.00 H new ATOM 0 HE1 MET A 20 38.877 10.486 5.618 1.00 0.00 H new ATOM 0 HE2 MET A 20 37.686 11.589 4.888 1.00 0.00 H new ATOM 0 HE3 MET A 20 37.151 10.323 6.019 1.00 0.00 H new ATOM 299 N GLY A 21 34.718 9.757 -0.975 1.00 0.00 N ATOM 300 CA GLY A 21 35.126 10.307 -2.250 1.00 0.00 C ATOM 301 C GLY A 21 36.397 9.665 -2.754 1.00 0.00 C ATOM 302 O GLY A 21 37.243 10.330 -3.352 1.00 0.00 O ATOM 0 H GLY A 21 34.359 8.803 -1.018 1.00 0.00 H new ATOM 0 HA2 GLY A 21 34.330 10.161 -2.981 1.00 0.00 H new ATOM 0 HA3 GLY A 21 35.276 11.382 -2.151 1.00 0.00 H new ATOM 306 N PHE A 22 36.537 8.366 -2.507 1.00 0.00 N ATOM 307 CA PHE A 22 37.709 7.644 -2.936 1.00 0.00 C ATOM 308 C PHE A 22 37.317 6.295 -3.494 1.00 0.00 C ATOM 309 O PHE A 22 36.171 5.865 -3.377 1.00 0.00 O ATOM 310 CB PHE A 22 38.682 7.476 -1.771 1.00 0.00 C ATOM 311 CG PHE A 22 39.155 8.785 -1.213 1.00 0.00 C ATOM 312 CD1 PHE A 22 38.316 9.560 -0.428 1.00 0.00 C ATOM 313 CD2 PHE A 22 40.433 9.245 -1.478 1.00 0.00 C ATOM 314 CE1 PHE A 22 38.743 10.771 0.079 1.00 0.00 C ATOM 315 CE2 PHE A 22 40.866 10.457 -0.975 1.00 0.00 C ATOM 316 CZ PHE A 22 40.020 11.219 -0.195 1.00 0.00 C ATOM 0 H PHE A 22 35.848 7.800 -2.011 1.00 0.00 H new ATOM 0 HA PHE A 22 38.204 8.215 -3.722 1.00 0.00 H new ATOM 0 HB2 PHE A 22 38.198 6.903 -0.980 1.00 0.00 H new ATOM 0 HB3 PHE A 22 39.543 6.896 -2.104 1.00 0.00 H new ATOM 0 HD1 PHE A 22 37.317 9.213 -0.210 1.00 0.00 H new ATOM 0 HD2 PHE A 22 41.099 8.650 -2.085 1.00 0.00 H new ATOM 0 HE1 PHE A 22 38.080 11.367 0.689 1.00 0.00 H new ATOM 0 HE2 PHE A 22 41.864 10.807 -1.192 1.00 0.00 H new ATOM 0 HZ PHE A 22 40.357 12.166 0.201 1.00 0.00 H new ATOM 326 N SER A 23 38.278 5.635 -4.093 1.00 0.00 N ATOM 327 CA SER A 23 38.048 4.331 -4.666 1.00 0.00 C ATOM 328 C SER A 23 39.387 3.637 -4.913 1.00 0.00 C ATOM 329 O SER A 23 40.281 3.701 -4.070 1.00 0.00 O ATOM 330 CB SER A 23 37.252 4.455 -5.967 1.00 0.00 C ATOM 331 OG SER A 23 36.056 5.189 -5.767 1.00 0.00 O ATOM 0 H SER A 23 39.232 5.982 -4.197 1.00 0.00 H new ATOM 0 HA SER A 23 37.464 3.730 -3.969 1.00 0.00 H new ATOM 0 HB2 SER A 23 37.862 4.948 -6.724 1.00 0.00 H new ATOM 0 HB3 SER A 23 37.013 3.462 -6.347 1.00 0.00 H new ATOM 0 HG SER A 23 35.764 5.091 -4.837 1.00 0.00 H new ATOM 337 N ASP A 24 39.541 2.991 -6.067 1.00 0.00 N ATOM 338 CA ASP A 24 40.796 2.323 -6.386 1.00 0.00 C ATOM 339 C ASP A 24 41.525 3.063 -7.502 1.00 0.00 C ATOM 340 O ASP A 24 41.044 3.118 -8.633 1.00 0.00 O ATOM 341 CB ASP A 24 40.521 0.883 -6.823 1.00 0.00 C ATOM 342 CG ASP A 24 39.655 0.818 -8.068 1.00 0.00 C ATOM 343 OD1 ASP A 24 38.844 1.746 -8.274 1.00 0.00 O ATOM 344 OD2 ASP A 24 39.783 -0.159 -8.834 1.00 0.00 O ATOM 0 H ASP A 24 38.822 2.917 -6.787 1.00 0.00 H new ATOM 0 HA ASP A 24 41.424 2.320 -5.495 1.00 0.00 H new ATOM 0 HB2 ASP A 24 41.467 0.376 -7.013 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.029 0.346 -6.012 1.00 0.00 H new ATOM 349 N GLU A 25 42.676 3.649 -7.182 1.00 0.00 N ATOM 350 CA GLU A 25 43.438 4.399 -8.178 1.00 0.00 C ATOM 351 C GLU A 25 43.573 3.602 -9.460 1.00 0.00 C ATOM 352 O GLU A 25 43.023 3.963 -10.502 1.00 0.00 O ATOM 353 CB GLU A 25 44.820 4.770 -7.645 1.00 0.00 C ATOM 354 CG GLU A 25 45.621 5.652 -8.587 1.00 0.00 C ATOM 355 CD GLU A 25 46.781 6.340 -7.894 1.00 0.00 C ATOM 356 OE1 GLU A 25 47.677 5.628 -7.391 1.00 0.00 O ATOM 357 OE2 GLU A 25 46.794 7.588 -7.853 1.00 0.00 O ATOM 0 H GLU A 25 43.098 3.621 -6.254 1.00 0.00 H new ATOM 0 HA GLU A 25 42.892 5.318 -8.391 1.00 0.00 H new ATOM 0 HB2 GLU A 25 44.706 5.283 -6.690 1.00 0.00 H new ATOM 0 HB3 GLU A 25 45.382 3.857 -7.451 1.00 0.00 H new ATOM 0 HG2 GLU A 25 46.001 5.047 -9.410 1.00 0.00 H new ATOM 0 HG3 GLU A 25 44.963 6.405 -9.022 1.00 0.00 H new ATOM 364 N GLY A 26 44.308 2.515 -9.368 1.00 0.00 N ATOM 365 CA GLY A 26 44.521 1.654 -10.510 1.00 0.00 C ATOM 366 C GLY A 26 44.109 0.225 -10.225 1.00 0.00 C ATOM 367 O GLY A 26 44.724 -0.718 -10.721 1.00 0.00 O ATOM 0 H GLY A 26 44.769 2.206 -8.512 1.00 0.00 H new ATOM 0 HA2 GLY A 26 43.954 2.032 -11.361 1.00 0.00 H new ATOM 0 HA3 GLY A 26 45.574 1.679 -10.792 1.00 0.00 H new ATOM 371 N GLY A 27 43.065 0.068 -9.416 1.00 0.00 N ATOM 372 CA GLY A 27 42.588 -1.257 -9.072 1.00 0.00 C ATOM 373 C GLY A 27 43.424 -1.897 -7.988 1.00 0.00 C ATOM 374 O GLY A 27 43.649 -3.107 -7.994 1.00 0.00 O ATOM 0 H GLY A 27 42.542 0.835 -8.994 1.00 0.00 H new ATOM 0 HA2 GLY A 27 41.551 -1.194 -8.741 1.00 0.00 H new ATOM 0 HA3 GLY A 27 42.601 -1.889 -9.960 1.00 0.00 H new ATOM 378 N TRP A 28 43.874 -1.077 -7.048 1.00 0.00 N ATOM 379 CA TRP A 28 44.680 -1.568 -5.944 1.00 0.00 C ATOM 380 C TRP A 28 43.831 -1.814 -4.704 1.00 0.00 C ATOM 381 O TRP A 28 44.084 -2.755 -3.964 1.00 0.00 O ATOM 382 CB TRP A 28 45.842 -0.619 -5.629 1.00 0.00 C ATOM 383 CG TRP A 28 45.421 0.759 -5.229 1.00 0.00 C ATOM 384 CD1 TRP A 28 45.595 1.903 -5.948 1.00 0.00 C ATOM 385 CD2 TRP A 28 44.767 1.143 -4.017 1.00 0.00 C ATOM 386 NE1 TRP A 28 45.091 2.973 -5.254 1.00 0.00 N ATOM 387 CE2 TRP A 28 44.572 2.531 -4.073 1.00 0.00 C ATOM 388 CE3 TRP A 28 44.321 0.453 -2.894 1.00 0.00 C ATOM 389 CZ2 TRP A 28 43.957 3.240 -3.050 1.00 0.00 C ATOM 390 CZ3 TRP A 28 43.706 1.156 -1.877 1.00 0.00 C ATOM 391 CH2 TRP A 28 43.529 2.539 -1.963 1.00 0.00 C ATOM 0 H TRP A 28 43.694 -0.073 -7.029 1.00 0.00 H new ATOM 0 HA TRP A 28 45.105 -2.522 -6.255 1.00 0.00 H new ATOM 0 HB2 TRP A 28 46.441 -1.050 -4.827 1.00 0.00 H new ATOM 0 HB3 TRP A 28 46.486 -0.549 -6.505 1.00 0.00 H new ATOM 0 HD1 TRP A 28 46.061 1.959 -6.921 1.00 0.00 H new ATOM 0 HE1 TRP A 28 45.102 3.943 -5.570 1.00 0.00 H new ATOM 0 HE3 TRP A 28 44.454 -0.616 -2.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 43.823 4.310 -3.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 43.357 0.629 -1.002 1.00 0.00 H new ATOM 0 HH2 TRP A 28 43.044 3.062 -1.152 1.00 0.00 H new ATOM 402 N LEU A 29 42.823 -0.977 -4.466 1.00 0.00 N ATOM 403 CA LEU A 29 41.976 -1.161 -3.291 1.00 0.00 C ATOM 404 C LEU A 29 41.667 -2.641 -3.119 1.00 0.00 C ATOM 405 O LEU A 29 42.009 -3.234 -2.103 1.00 0.00 O ATOM 406 CB LEU A 29 40.705 -0.291 -3.379 1.00 0.00 C ATOM 407 CG LEU A 29 39.363 -0.999 -3.150 1.00 0.00 C ATOM 408 CD1 LEU A 29 38.904 -0.799 -1.714 1.00 0.00 C ATOM 409 CD2 LEU A 29 38.313 -0.475 -4.118 1.00 0.00 C ATOM 0 H LEU A 29 42.577 -0.182 -5.056 1.00 0.00 H new ATOM 0 HA LEU A 29 42.507 -0.825 -2.401 1.00 0.00 H new ATOM 0 HB2 LEU A 29 40.793 0.514 -2.649 1.00 0.00 H new ATOM 0 HB3 LEU A 29 40.680 0.174 -4.364 1.00 0.00 H new ATOM 0 HG LEU A 29 39.497 -2.066 -3.331 1.00 0.00 H new ATOM 0 HD11 LEU A 29 37.951 -1.306 -1.563 1.00 0.00 H new ATOM 0 HD12 LEU A 29 39.647 -1.214 -1.033 1.00 0.00 H new ATOM 0 HD13 LEU A 29 38.784 0.266 -1.515 1.00 0.00 H new ATOM 0 HD21 LEU A 29 37.367 -0.988 -3.942 1.00 0.00 H new ATOM 0 HD22 LEU A 29 38.179 0.596 -3.965 1.00 0.00 H new ATOM 0 HD23 LEU A 29 38.639 -0.657 -5.142 1.00 0.00 H new ATOM 421 N THR A 30 41.049 -3.245 -4.121 1.00 0.00 N ATOM 422 CA THR A 30 40.735 -4.663 -4.055 1.00 0.00 C ATOM 423 C THR A 30 41.975 -5.472 -3.669 1.00 0.00 C ATOM 424 O THR A 30 41.867 -6.534 -3.056 1.00 0.00 O ATOM 425 CB THR A 30 40.191 -5.154 -5.397 1.00 0.00 C ATOM 426 OG1 THR A 30 40.123 -6.569 -5.421 1.00 0.00 O ATOM 427 CG2 THR A 30 41.025 -4.716 -6.581 1.00 0.00 C ATOM 0 H THR A 30 40.757 -2.781 -4.981 1.00 0.00 H new ATOM 0 HA THR A 30 39.971 -4.806 -3.291 1.00 0.00 H new ATOM 0 HB THR A 30 39.201 -4.707 -5.487 1.00 0.00 H new ATOM 0 HG1 THR A 30 39.771 -6.865 -6.287 1.00 0.00 H new ATOM 0 HG21 THR A 30 40.582 -5.099 -7.500 1.00 0.00 H new ATOM 0 HG22 THR A 30 41.057 -3.627 -6.620 1.00 0.00 H new ATOM 0 HG23 THR A 30 42.038 -5.106 -6.477 1.00 0.00 H new ATOM 435 N ARG A 31 43.151 -4.966 -4.046 1.00 0.00 N ATOM 436 CA ARG A 31 44.414 -5.646 -3.753 1.00 0.00 C ATOM 437 C ARG A 31 45.087 -5.121 -2.477 1.00 0.00 C ATOM 438 O ARG A 31 45.215 -5.852 -1.494 1.00 0.00 O ATOM 439 CB ARG A 31 45.374 -5.500 -4.935 1.00 0.00 C ATOM 440 CG ARG A 31 44.673 -5.330 -6.273 1.00 0.00 C ATOM 441 CD ARG A 31 45.599 -5.656 -7.434 1.00 0.00 C ATOM 442 NE ARG A 31 46.777 -4.792 -7.457 1.00 0.00 N ATOM 443 CZ ARG A 31 47.903 -5.096 -8.096 1.00 0.00 C ATOM 444 NH1 ARG A 31 48.001 -6.236 -8.767 1.00 0.00 N ATOM 445 NH2 ARG A 31 48.933 -4.261 -8.067 1.00 0.00 N ATOM 0 H ARG A 31 43.255 -4.088 -4.555 1.00 0.00 H new ATOM 0 HA ARG A 31 44.177 -6.697 -3.588 1.00 0.00 H new ATOM 0 HB2 ARG A 31 46.021 -4.640 -4.762 1.00 0.00 H new ATOM 0 HB3 ARG A 31 46.017 -6.379 -4.981 1.00 0.00 H new ATOM 0 HG2 ARG A 31 43.798 -5.979 -6.311 1.00 0.00 H new ATOM 0 HG3 ARG A 31 44.314 -4.305 -6.369 1.00 0.00 H new ATOM 0 HD2 ARG A 31 45.915 -6.697 -7.364 1.00 0.00 H new ATOM 0 HD3 ARG A 31 45.054 -5.551 -8.372 1.00 0.00 H new ATOM 0 HE ARG A 31 46.733 -3.905 -6.954 1.00 0.00 H new ATOM 0 HH11 ARG A 31 47.212 -6.882 -8.794 1.00 0.00 H new ATOM 0 HH12 ARG A 31 48.866 -6.467 -9.256 1.00 0.00 H new ATOM 0 HH21 ARG A 31 48.863 -3.382 -7.553 1.00 0.00 H new ATOM 0 HH22 ARG A 31 49.795 -4.497 -8.558 1.00 0.00 H new ATOM 459 N LEU A 32 45.539 -3.864 -2.503 1.00 0.00 N ATOM 460 CA LEU A 32 46.220 -3.274 -1.353 1.00 0.00 C ATOM 461 C LEU A 32 45.472 -3.585 -0.057 1.00 0.00 C ATOM 462 O LEU A 32 46.065 -4.117 0.881 1.00 0.00 O ATOM 463 CB LEU A 32 46.470 -1.762 -1.581 1.00 0.00 C ATOM 464 CG LEU A 32 45.738 -0.743 -0.686 1.00 0.00 C ATOM 465 CD1 LEU A 32 45.873 -1.067 0.786 1.00 0.00 C ATOM 466 CD2 LEU A 32 46.293 0.652 -0.941 1.00 0.00 C ATOM 0 H LEU A 32 45.445 -3.240 -3.305 1.00 0.00 H new ATOM 0 HA LEU A 32 47.204 -3.731 -1.246 1.00 0.00 H new ATOM 0 HB2 LEU A 32 47.540 -1.585 -1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 32 46.211 -1.538 -2.616 1.00 0.00 H new ATOM 0 HG LEU A 32 44.679 -0.789 -0.942 1.00 0.00 H new ATOM 0 HD11 LEU A 32 45.340 -0.319 1.373 1.00 0.00 H new ATOM 0 HD12 LEU A 32 45.450 -2.052 0.982 1.00 0.00 H new ATOM 0 HD13 LEU A 32 46.927 -1.063 1.064 1.00 0.00 H new ATOM 0 HD21 LEU A 32 45.774 1.371 -0.307 1.00 0.00 H new ATOM 0 HD22 LEU A 32 47.358 0.667 -0.711 1.00 0.00 H new ATOM 0 HD23 LEU A 32 46.144 0.917 -1.988 1.00 0.00 H new ATOM 478 N LEU A 33 44.176 -3.286 0.002 1.00 0.00 N ATOM 479 CA LEU A 33 43.402 -3.590 1.204 1.00 0.00 C ATOM 480 C LEU A 33 43.787 -4.980 1.699 1.00 0.00 C ATOM 481 O LEU A 33 44.322 -5.141 2.793 1.00 0.00 O ATOM 482 CB LEU A 33 41.903 -3.520 0.912 1.00 0.00 C ATOM 483 CG LEU A 33 41.231 -2.214 1.340 1.00 0.00 C ATOM 484 CD1 LEU A 33 42.001 -1.020 0.800 1.00 0.00 C ATOM 485 CD2 LEU A 33 39.786 -2.172 0.868 1.00 0.00 C ATOM 0 H LEU A 33 43.649 -2.843 -0.750 1.00 0.00 H new ATOM 0 HA LEU A 33 43.624 -2.853 1.976 1.00 0.00 H new ATOM 0 HB2 LEU A 33 41.748 -3.660 -0.158 1.00 0.00 H new ATOM 0 HB3 LEU A 33 41.409 -4.350 1.417 1.00 0.00 H new ATOM 0 HG LEU A 33 41.236 -2.167 2.429 1.00 0.00 H new ATOM 0 HD11 LEU A 33 41.510 -0.099 1.113 1.00 0.00 H new ATOM 0 HD12 LEU A 33 43.020 -1.038 1.188 1.00 0.00 H new ATOM 0 HD13 LEU A 33 42.026 -1.066 -0.289 1.00 0.00 H new ATOM 0 HD21 LEU A 33 39.327 -1.235 1.183 1.00 0.00 H new ATOM 0 HD22 LEU A 33 39.756 -2.243 -0.219 1.00 0.00 H new ATOM 0 HD23 LEU A 33 39.237 -3.008 1.301 1.00 0.00 H new ATOM 497 N GLN A 34 43.506 -5.972 0.867 1.00 0.00 N ATOM 498 CA GLN A 34 43.825 -7.362 1.181 1.00 0.00 C ATOM 499 C GLN A 34 45.241 -7.464 1.752 1.00 0.00 C ATOM 500 O GLN A 34 45.454 -8.052 2.812 1.00 0.00 O ATOM 501 CB GLN A 34 43.685 -8.208 -0.078 1.00 0.00 C ATOM 502 CG GLN A 34 43.753 -9.707 0.169 1.00 0.00 C ATOM 503 CD GLN A 34 42.382 -10.343 0.295 1.00 0.00 C ATOM 504 OE1 GLN A 34 41.423 -9.586 0.814 1.00 0.00 O flip ATOM 505 NE2 GLN A 34 42.189 -11.503 -0.071 1.00 0.00 N flip ATOM 0 H GLN A 34 43.054 -5.841 -0.038 1.00 0.00 H new ATOM 0 HA GLN A 34 43.131 -7.734 1.935 1.00 0.00 H new ATOM 0 HB2 GLN A 34 42.735 -7.973 -0.557 1.00 0.00 H new ATOM 0 HB3 GLN A 34 44.472 -7.930 -0.779 1.00 0.00 H new ATOM 0 HG2 GLN A 34 44.295 -10.181 -0.649 1.00 0.00 H new ATOM 0 HG3 GLN A 34 44.321 -9.895 1.080 1.00 0.00 H new ATOM 0 HE21 GLN A 34 42.956 -12.048 -0.464 1.00 0.00 H new ATOM 0 HE22 GLN A 34 41.262 -11.919 0.019 1.00 0.00 H new ATOM 514 N THR A 35 46.201 -6.854 1.053 1.00 0.00 N ATOM 515 CA THR A 35 47.602 -6.833 1.493 1.00 0.00 C ATOM 516 C THR A 35 47.790 -5.862 2.668 1.00 0.00 C ATOM 517 O THR A 35 48.894 -5.691 3.185 1.00 0.00 O ATOM 518 CB THR A 35 48.521 -6.435 0.335 1.00 0.00 C ATOM 519 OG1 THR A 35 47.820 -6.468 -0.899 1.00 0.00 O ATOM 520 CG2 THR A 35 49.740 -7.329 0.207 1.00 0.00 C ATOM 0 H THR A 35 46.034 -6.364 0.174 1.00 0.00 H new ATOM 0 HA THR A 35 47.866 -7.837 1.826 1.00 0.00 H new ATOM 0 HB THR A 35 48.858 -5.424 0.564 1.00 0.00 H new ATOM 0 HG1 THR A 35 48.424 -6.209 -1.626 1.00 0.00 H new ATOM 0 HG21 THR A 35 50.350 -6.994 -0.632 1.00 0.00 H new ATOM 0 HG22 THR A 35 50.326 -7.279 1.125 1.00 0.00 H new ATOM 0 HG23 THR A 35 49.421 -8.357 0.036 1.00 0.00 H new ATOM 528 N LYS A 36 46.684 -5.263 3.090 1.00 0.00 N ATOM 529 CA LYS A 36 46.672 -4.342 4.212 1.00 0.00 C ATOM 530 C LYS A 36 45.558 -4.706 5.186 1.00 0.00 C ATOM 531 O LYS A 36 45.018 -3.847 5.881 1.00 0.00 O ATOM 532 CB LYS A 36 46.513 -2.906 3.723 1.00 0.00 C ATOM 533 CG LYS A 36 47.823 -2.279 3.276 1.00 0.00 C ATOM 534 CD LYS A 36 47.936 -0.841 3.743 1.00 0.00 C ATOM 535 CE LYS A 36 49.256 -0.593 4.449 1.00 0.00 C ATOM 536 NZ LYS A 36 49.294 -1.238 5.789 1.00 0.00 N ATOM 0 H LYS A 36 45.770 -5.404 2.661 1.00 0.00 H new ATOM 0 HA LYS A 36 47.625 -4.421 4.735 1.00 0.00 H new ATOM 0 HB2 LYS A 36 45.807 -2.887 2.893 1.00 0.00 H new ATOM 0 HB3 LYS A 36 46.082 -2.302 4.522 1.00 0.00 H new ATOM 0 HG2 LYS A 36 48.658 -2.858 3.670 1.00 0.00 H new ATOM 0 HG3 LYS A 36 47.894 -2.317 2.189 1.00 0.00 H new ATOM 0 HD2 LYS A 36 47.847 -0.171 2.888 1.00 0.00 H new ATOM 0 HD3 LYS A 36 47.111 -0.609 4.417 1.00 0.00 H new ATOM 0 HE2 LYS A 36 50.073 -0.976 3.838 1.00 0.00 H new ATOM 0 HE3 LYS A 36 49.415 0.480 4.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 50.211 -1.046 6.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 48.530 -0.854 6.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 49.168 -2.265 5.684 1.00 0.00 H new ATOM 550 N ASN A 37 45.215 -5.992 5.217 1.00 0.00 N ATOM 551 CA ASN A 37 44.159 -6.487 6.090 1.00 0.00 C ATOM 552 C ASN A 37 42.867 -5.720 5.853 1.00 0.00 C ATOM 553 O ASN A 37 42.084 -5.498 6.777 1.00 0.00 O ATOM 554 CB ASN A 37 44.576 -6.385 7.561 1.00 0.00 C ATOM 555 CG ASN A 37 44.453 -4.978 8.111 1.00 0.00 C ATOM 556 OD1 ASN A 37 45.581 -4.284 8.216 1.00 0.00 O flip ATOM 557 ND2 ASN A 37 43.359 -4.520 8.444 1.00 0.00 N flip ATOM 0 H ASN A 37 45.657 -6.711 4.644 1.00 0.00 H new ATOM 0 HA ASN A 37 43.989 -7.537 5.854 1.00 0.00 H new ATOM 0 HB2 ASN A 37 43.959 -7.058 8.156 1.00 0.00 H new ATOM 0 HB3 ASN A 37 45.607 -6.722 7.666 1.00 0.00 H new ATOM 0 HD21 ASN A 37 42.517 -5.088 8.346 1.00 0.00 H new ATOM 0 HD22 ASN A 37 43.295 -3.573 8.817 1.00 0.00 H new ATOM 564 N TYR A 38 42.642 -5.323 4.606 1.00 0.00 N ATOM 565 CA TYR A 38 41.442 -4.587 4.250 1.00 0.00 C ATOM 566 C TYR A 38 41.351 -3.287 5.037 1.00 0.00 C ATOM 567 O TYR A 38 40.413 -3.081 5.805 1.00 0.00 O ATOM 568 CB TYR A 38 40.208 -5.449 4.509 1.00 0.00 C ATOM 569 CG TYR A 38 39.753 -6.225 3.293 1.00 0.00 C ATOM 570 CD1 TYR A 38 39.498 -5.577 2.091 1.00 0.00 C ATOM 571 CD2 TYR A 38 39.580 -7.603 3.345 1.00 0.00 C ATOM 572 CE1 TYR A 38 39.081 -6.279 0.976 1.00 0.00 C ATOM 573 CE2 TYR A 38 39.162 -8.312 2.234 1.00 0.00 C ATOM 574 CZ TYR A 38 38.915 -7.645 1.052 1.00 0.00 C ATOM 575 OH TYR A 38 38.499 -8.347 -0.056 1.00 0.00 O ATOM 0 H TYR A 38 43.276 -5.500 3.827 1.00 0.00 H new ATOM 0 HA TYR A 38 41.489 -4.340 3.189 1.00 0.00 H new ATOM 0 HB2 TYR A 38 40.425 -6.148 5.317 1.00 0.00 H new ATOM 0 HB3 TYR A 38 39.393 -4.811 4.850 1.00 0.00 H new ATOM 0 HD1 TYR A 38 39.628 -4.507 2.027 1.00 0.00 H new ATOM 0 HD2 TYR A 38 39.775 -8.129 4.268 1.00 0.00 H new ATOM 0 HE1 TYR A 38 38.886 -5.760 0.049 1.00 0.00 H new ATOM 0 HE2 TYR A 38 39.030 -9.382 2.291 1.00 0.00 H new ATOM 0 HH TYR A 38 38.433 -9.299 0.166 1.00 0.00 H new ATOM 585 N ASP A 39 42.342 -2.419 4.859 1.00 0.00 N ATOM 586 CA ASP A 39 42.365 -1.151 5.581 1.00 0.00 C ATOM 587 C ASP A 39 42.340 0.046 4.641 1.00 0.00 C ATOM 588 O ASP A 39 42.985 0.051 3.593 1.00 0.00 O ATOM 589 CB ASP A 39 43.589 -1.083 6.506 1.00 0.00 C ATOM 590 CG ASP A 39 44.802 -0.449 5.849 1.00 0.00 C ATOM 591 OD1 ASP A 39 44.952 -0.583 4.616 1.00 0.00 O ATOM 592 OD2 ASP A 39 45.604 0.181 6.570 1.00 0.00 O ATOM 0 H ASP A 39 43.131 -2.567 4.229 1.00 0.00 H new ATOM 0 HA ASP A 39 41.459 -1.106 6.185 1.00 0.00 H new ATOM 0 HB2 ASP A 39 43.330 -0.515 7.400 1.00 0.00 H new ATOM 0 HB3 ASP A 39 43.846 -2.091 6.832 1.00 0.00 H new ATOM 597 N ILE A 40 41.591 1.068 5.041 1.00 0.00 N ATOM 598 CA ILE A 40 41.483 2.284 4.264 1.00 0.00 C ATOM 599 C ILE A 40 42.572 3.240 4.692 1.00 0.00 C ATOM 600 O ILE A 40 43.087 4.021 3.893 1.00 0.00 O ATOM 601 CB ILE A 40 40.110 2.959 4.436 1.00 0.00 C ATOM 602 CG1 ILE A 40 39.870 3.322 5.909 1.00 0.00 C ATOM 603 CG2 ILE A 40 39.012 2.053 3.896 1.00 0.00 C ATOM 604 CD1 ILE A 40 39.333 2.186 6.757 1.00 0.00 C ATOM 0 H ILE A 40 41.049 1.072 5.905 1.00 0.00 H new ATOM 0 HA ILE A 40 41.592 2.023 3.211 1.00 0.00 H new ATOM 0 HB ILE A 40 40.093 3.886 3.863 1.00 0.00 H new ATOM 0 HG12 ILE A 40 40.808 3.670 6.342 1.00 0.00 H new ATOM 0 HG13 ILE A 40 39.169 4.156 5.955 1.00 0.00 H new ATOM 0 HG21 ILE A 40 38.045 2.539 4.022 1.00 0.00 H new ATOM 0 HG22 ILE A 40 39.186 1.861 2.837 1.00 0.00 H new ATOM 0 HG23 ILE A 40 39.018 1.109 4.442 1.00 0.00 H new ATOM 0 HD11 ILE A 40 39.194 2.531 7.781 1.00 0.00 H new ATOM 0 HD12 ILE A 40 38.377 1.851 6.354 1.00 0.00 H new ATOM 0 HD13 ILE A 40 40.041 1.358 6.746 1.00 0.00 H new ATOM 616 N GLY A 41 42.917 3.166 5.971 1.00 0.00 N ATOM 617 CA GLY A 41 43.948 4.020 6.505 1.00 0.00 C ATOM 618 C GLY A 41 45.061 4.248 5.509 1.00 0.00 C ATOM 619 O GLY A 41 45.578 5.357 5.372 1.00 0.00 O ATOM 0 H GLY A 41 42.497 2.527 6.646 1.00 0.00 H new ATOM 0 HA2 GLY A 41 43.514 4.978 6.791 1.00 0.00 H new ATOM 0 HA3 GLY A 41 44.357 3.573 7.411 1.00 0.00 H new ATOM 623 N ALA A 42 45.418 3.182 4.812 1.00 0.00 N ATOM 624 CA ALA A 42 46.471 3.229 3.805 1.00 0.00 C ATOM 625 C ALA A 42 45.882 3.371 2.409 1.00 0.00 C ATOM 626 O ALA A 42 46.564 3.793 1.476 1.00 0.00 O ATOM 627 CB ALA A 42 47.343 1.987 3.896 1.00 0.00 C ATOM 0 H ALA A 42 44.990 2.263 4.925 1.00 0.00 H new ATOM 0 HA ALA A 42 47.091 4.104 3.998 1.00 0.00 H new ATOM 0 HB1 ALA A 42 48.125 2.035 3.138 1.00 0.00 H new ATOM 0 HB2 ALA A 42 47.798 1.934 4.885 1.00 0.00 H new ATOM 0 HB3 ALA A 42 46.731 1.100 3.730 1.00 0.00 H new ATOM 633 N ALA A 43 44.605 3.043 2.279 1.00 0.00 N ATOM 634 CA ALA A 43 43.915 3.162 1.005 1.00 0.00 C ATOM 635 C ALA A 43 44.063 4.578 0.455 1.00 0.00 C ATOM 636 O ALA A 43 44.437 4.772 -0.701 1.00 0.00 O ATOM 637 CB ALA A 43 42.443 2.809 1.170 1.00 0.00 C ATOM 0 H ALA A 43 44.026 2.692 3.042 1.00 0.00 H new ATOM 0 HA ALA A 43 44.363 2.465 0.297 1.00 0.00 H new ATOM 0 HB1 ALA A 43 41.937 2.902 0.209 1.00 0.00 H new ATOM 0 HB2 ALA A 43 42.353 1.784 1.530 1.00 0.00 H new ATOM 0 HB3 ALA A 43 41.984 3.488 1.889 1.00 0.00 H new ATOM 643 N LEU A 44 43.769 5.563 1.302 1.00 0.00 N ATOM 644 CA LEU A 44 43.864 6.972 0.924 1.00 0.00 C ATOM 645 C LEU A 44 45.311 7.375 0.652 1.00 0.00 C ATOM 646 O LEU A 44 45.634 7.868 -0.427 1.00 0.00 O ATOM 647 CB LEU A 44 43.279 7.848 2.033 1.00 0.00 C ATOM 648 CG LEU A 44 41.756 7.977 2.026 1.00 0.00 C ATOM 649 CD1 LEU A 44 41.104 6.618 1.828 1.00 0.00 C ATOM 650 CD2 LEU A 44 41.276 8.620 3.318 1.00 0.00 C ATOM 0 H LEU A 44 43.461 5.409 2.262 1.00 0.00 H new ATOM 0 HA LEU A 44 43.294 7.117 0.006 1.00 0.00 H new ATOM 0 HB2 LEU A 44 43.589 7.442 2.996 1.00 0.00 H new ATOM 0 HB3 LEU A 44 43.712 8.845 1.953 1.00 0.00 H new ATOM 0 HG LEU A 44 41.466 8.617 1.193 1.00 0.00 H new ATOM 0 HD11 LEU A 44 40.020 6.731 1.826 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.426 6.195 0.877 1.00 0.00 H new ATOM 0 HD13 LEU A 44 41.398 5.952 2.639 1.00 0.00 H new ATOM 0 HD21 LEU A 44 40.190 8.706 3.300 1.00 0.00 H new ATOM 0 HD22 LEU A 44 41.577 8.004 4.165 1.00 0.00 H new ATOM 0 HD23 LEU A 44 41.717 9.612 3.416 1.00 0.00 H new ATOM 662 N ASP A 45 46.179 7.172 1.637 1.00 0.00 N ATOM 663 CA ASP A 45 47.591 7.523 1.497 1.00 0.00 C ATOM 664 C ASP A 45 48.087 7.257 0.075 1.00 0.00 C ATOM 665 O ASP A 45 49.021 7.900 -0.402 1.00 0.00 O ATOM 666 CB ASP A 45 48.436 6.730 2.497 1.00 0.00 C ATOM 667 CG ASP A 45 49.881 7.188 2.527 1.00 0.00 C ATOM 668 OD1 ASP A 45 50.352 7.735 1.508 1.00 0.00 O ATOM 669 OD2 ASP A 45 50.542 6.998 3.570 1.00 0.00 O ATOM 0 H ASP A 45 45.932 6.767 2.540 1.00 0.00 H new ATOM 0 HA ASP A 45 47.693 8.588 1.704 1.00 0.00 H new ATOM 0 HB2 ASP A 45 48.005 6.832 3.493 1.00 0.00 H new ATOM 0 HB3 ASP A 45 48.399 5.671 2.240 1.00 0.00 H new ATOM 674 N THR A 46 47.477 6.287 -0.589 1.00 0.00 N ATOM 675 CA THR A 46 47.872 5.925 -1.944 1.00 0.00 C ATOM 676 C THR A 46 46.988 6.572 -3.013 1.00 0.00 C ATOM 677 O THR A 46 47.397 6.679 -4.168 1.00 0.00 O ATOM 678 CB THR A 46 47.843 4.408 -2.113 1.00 0.00 C ATOM 679 OG1 THR A 46 46.509 3.928 -2.128 1.00 0.00 O ATOM 680 CG2 THR A 46 48.584 3.675 -1.016 1.00 0.00 C ATOM 0 H THR A 46 46.706 5.735 -0.212 1.00 0.00 H new ATOM 0 HA THR A 46 48.885 6.302 -2.085 1.00 0.00 H new ATOM 0 HB THR A 46 48.341 4.211 -3.063 1.00 0.00 H new ATOM 0 HG1 THR A 46 46.212 3.816 -3.055 1.00 0.00 H new ATOM 0 HG21 THR A 46 48.527 2.601 -1.193 1.00 0.00 H new ATOM 0 HG22 THR A 46 49.628 3.987 -1.011 1.00 0.00 H new ATOM 0 HG23 THR A 46 48.131 3.909 -0.052 1.00 0.00 H new ATOM 688 N ILE A 47 45.765 6.966 -2.653 1.00 0.00 N ATOM 689 CA ILE A 47 44.860 7.548 -3.641 1.00 0.00 C ATOM 690 C ILE A 47 44.400 8.964 -3.297 1.00 0.00 C ATOM 691 O ILE A 47 43.287 9.168 -2.814 1.00 0.00 O ATOM 692 CB ILE A 47 43.623 6.658 -3.861 1.00 0.00 C ATOM 693 CG1 ILE A 47 42.665 7.312 -4.852 1.00 0.00 C ATOM 694 CG2 ILE A 47 42.913 6.377 -2.543 1.00 0.00 C ATOM 695 CD1 ILE A 47 41.268 6.743 -4.787 1.00 0.00 C ATOM 0 H ILE A 47 45.387 6.895 -1.708 1.00 0.00 H new ATOM 0 HA ILE A 47 45.446 7.608 -4.558 1.00 0.00 H new ATOM 0 HB ILE A 47 43.959 5.708 -4.276 1.00 0.00 H new ATOM 0 HG12 ILE A 47 42.624 8.383 -4.656 1.00 0.00 H new ATOM 0 HG13 ILE A 47 43.055 7.187 -5.862 1.00 0.00 H new ATOM 0 HG21 ILE A 47 42.043 5.747 -2.726 1.00 0.00 H new ATOM 0 HG22 ILE A 47 43.595 5.866 -1.864 1.00 0.00 H new ATOM 0 HG23 ILE A 47 42.592 7.317 -2.095 1.00 0.00 H new ATOM 0 HD11 ILE A 47 40.635 7.249 -5.515 1.00 0.00 H new ATOM 0 HD12 ILE A 47 41.299 5.677 -5.012 1.00 0.00 H new ATOM 0 HD13 ILE A 47 40.861 6.892 -3.787 1.00 0.00 H new ATOM 707 N GLN A 48 45.255 9.938 -3.590 1.00 0.00 N ATOM 708 CA GLN A 48 44.939 11.347 -3.361 1.00 0.00 C ATOM 709 C GLN A 48 45.219 11.776 -1.927 1.00 0.00 C ATOM 710 O GLN A 48 44.894 12.898 -1.539 1.00 0.00 O ATOM 711 CB GLN A 48 43.470 11.629 -3.694 1.00 0.00 C ATOM 712 CG GLN A 48 42.969 10.932 -4.951 1.00 0.00 C ATOM 713 CD GLN A 48 41.543 10.436 -4.805 1.00 0.00 C ATOM 714 OE1 GLN A 48 40.874 10.721 -3.812 1.00 0.00 O ATOM 715 NE2 GLN A 48 41.070 9.685 -5.793 1.00 0.00 N ATOM 0 H GLN A 48 46.180 9.777 -3.990 1.00 0.00 H new ATOM 0 HA GLN A 48 45.587 11.925 -4.020 1.00 0.00 H new ATOM 0 HB2 GLN A 48 42.852 11.320 -2.851 1.00 0.00 H new ATOM 0 HB3 GLN A 48 43.336 12.704 -3.811 1.00 0.00 H new ATOM 0 HG2 GLN A 48 43.027 11.621 -5.793 1.00 0.00 H new ATOM 0 HG3 GLN A 48 43.622 10.090 -5.182 1.00 0.00 H new ATOM 0 HE21 GLN A 48 41.658 9.472 -6.599 1.00 0.00 H new ATOM 0 HE22 GLN A 48 40.118 9.321 -5.746 1.00 0.00 H new ATOM 724 N TYR A 49 45.800 10.890 -1.134 1.00 0.00 N ATOM 725 CA TYR A 49 46.081 11.220 0.255 1.00 0.00 C ATOM 726 C TYR A 49 47.466 10.774 0.690 1.00 0.00 C ATOM 727 O TYR A 49 48.049 9.864 0.115 1.00 0.00 O ATOM 728 CB TYR A 49 45.028 10.589 1.158 1.00 0.00 C ATOM 729 CG TYR A 49 43.997 11.576 1.637 1.00 0.00 C ATOM 730 CD1 TYR A 49 43.159 12.216 0.736 1.00 0.00 C ATOM 731 CD2 TYR A 49 43.866 11.878 2.985 1.00 0.00 C ATOM 732 CE1 TYR A 49 42.218 13.128 1.163 1.00 0.00 C ATOM 733 CE2 TYR A 49 42.926 12.790 3.421 1.00 0.00 C ATOM 734 CZ TYR A 49 42.105 13.413 2.508 1.00 0.00 C ATOM 735 OH TYR A 49 41.168 14.324 2.937 1.00 0.00 O ATOM 0 H TYR A 49 46.082 9.953 -1.421 1.00 0.00 H new ATOM 0 HA TYR A 49 46.049 12.306 0.343 1.00 0.00 H new ATOM 0 HB2 TYR A 49 44.529 9.784 0.618 1.00 0.00 H new ATOM 0 HB3 TYR A 49 45.519 10.138 2.020 1.00 0.00 H new ATOM 0 HD1 TYR A 49 43.245 11.996 -0.318 1.00 0.00 H new ATOM 0 HD2 TYR A 49 44.509 11.392 3.704 1.00 0.00 H new ATOM 0 HE1 TYR A 49 41.573 13.617 0.448 1.00 0.00 H new ATOM 0 HE2 TYR A 49 42.835 13.014 4.474 1.00 0.00 H new ATOM 0 HH TYR A 49 41.217 14.410 3.912 1.00 0.00 H new