USER MOD reduce.3.24.130724 H: found=0, std=0, add=580, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 581 hydrogens (28 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 NoAdj-H: A 21 ASNHD21 : A 21 ASN ND2 : A 121 NAG C1 :(H bumps) USER MOD NoAdj-H: A 21 ASNHD22 : A 21 ASN ND2 : A 121 NAG C1 :(H bumps) USER MOD NoAdj-H: A 48 ASNHD21 : A 48 ASN ND2 : A 148 NAG C1 :(H bumps) USER MOD NoAdj-H: A 48 ASNHD22 : A 48 ASN ND2 : A 148 NAG C1 :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -0.783 K(o=-0.78,f=-3.7!) USER MOD Single : A 1 HIS N :NH3+ 179:sc= 0.315 (180deg=0.292) USER MOD Single : A 2 MET CE :methyl -159:sc= -0.176 (180deg=-1.06) USER MOD Single : A 12 ASN : amide:sc= -0.25 K(o=-0.25,f=-2.5!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -1.4! K(o=-1.4!,f=-0.00055) USER MOD Single : A 18 GLN : amide:sc= -0.732 K(o=-0.73,f=-0.068) USER MOD Single : A 22 GLN : amide:sc= -1.21 K(o=-1.2,f=-4.8!) USER MOD Single : A 23 THR OG1 : rot 152:sc= -3.7! USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -4.54! C(o=-4.5!,f=-4.2!) USER MOD Single : A 41 HIS : no HD1:sc= -9.31! C(o=-9.3!,f=-13!) USER MOD Single : A 44 GLN : amide:sc= -0.597 X(o=-0.6,f=-0.25) USER MOD Single : A 45 MET CE :methyl -150:sc= -10.4! (180deg=-14.8!) USER MOD Single : A 49 GLN : amide:sc= -0.0132 X(o=-0.013,f=0) USER MOD Single : A 50 THR OG1 : rot 68:sc= 1.08 USER MOD Single : A 59 ASN : amide:sc= -0.0177 X(o=-0.018,f=-0.06) USER MOD Single : A 60 THR OG1 : rot 33:sc= 1.06! USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 SER OG : rot -130:sc= -2.41! USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 THR OG1 : rot -87:sc= -2.36! USER MOD Single : A 121 NAG O3 : rot 152:sc= 0.00954 USER MOD Single : A 121 NAG O4 : rot 180:sc= 0.0068 USER MOD Single : A 121 NAG O6 : rot 13:sc= -0.957! USER MOD Single : A 148 NAG O3 : rot 0:sc= 1.05 USER MOD Single : A 148 NAG O4 : rot 140:sc= 0 USER MOD Single : A 148 NAG O6 : rot 5:sc= 0.54 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 5.598 1.724 19.777 1.00 0.00 N ATOM 2 CA HIS A 1 6.299 1.391 21.013 1.00 0.00 C ATOM 3 C HIS A 1 6.540 2.631 21.882 1.00 0.00 C ATOM 4 O HIS A 1 7.569 2.772 22.532 1.00 0.00 O ATOM 5 CB HIS A 1 7.643 0.723 20.720 1.00 0.00 C ATOM 6 CG HIS A 1 8.588 1.657 20.020 1.00 0.00 C ATOM 7 ND1 HIS A 1 8.273 3.043 19.632 1.00 0.00 N ATOM 8 CD2 HIS A 1 9.850 1.395 19.639 1.00 0.00 C ATOM 9 CE1 HIS A 1 9.390 3.503 19.043 1.00 0.00 C ATOM 10 NE2 HIS A 1 10.383 2.603 18.998 1.00 0.00 N ATOM 0 H1 HIS A 1 5.468 0.863 19.209 1.00 0.00 H new ATOM 0 H2 HIS A 1 4.669 2.132 20.004 1.00 0.00 H new ATOM 0 H3 HIS A 1 6.157 2.415 19.236 1.00 0.00 H new ATOM 0 HA HIS A 1 5.657 0.698 21.558 1.00 0.00 H new ATOM 0 HB2 HIS A 1 8.092 0.384 21.654 1.00 0.00 H new ATOM 0 HB3 HIS A 1 7.483 -0.162 20.104 1.00 0.00 H new ATOM 0 HD2 HIS A 1 10.377 0.463 19.779 1.00 0.00 H new ATOM 0 HE1 HIS A 1 9.479 4.503 18.644 1.00 0.00 H new ATOM 0 HE2 HIS A 1 11.314 2.731 18.601 1.00 0.00 H new ATOM 20 N MET A 2 5.525 3.515 21.847 1.00 0.00 N ATOM 21 CA MET A 2 5.157 4.204 23.073 1.00 0.00 C ATOM 22 C MET A 2 3.635 4.406 23.196 1.00 0.00 C ATOM 23 O MET A 2 3.179 5.297 23.902 1.00 0.00 O ATOM 24 CB MET A 2 5.834 5.573 23.091 1.00 0.00 C ATOM 25 CG MET A 2 7.354 5.468 22.960 1.00 0.00 C ATOM 26 SD MET A 2 8.155 7.002 23.456 1.00 0.00 S ATOM 27 CE MET A 2 7.215 8.125 22.409 1.00 0.00 C ATOM 0 H MET A 2 4.976 3.753 21.021 1.00 0.00 H new ATOM 0 HA MET A 2 5.482 3.587 23.911 1.00 0.00 H new ATOM 0 HB2 MET A 2 5.442 6.181 22.276 1.00 0.00 H new ATOM 0 HB3 MET A 2 5.586 6.087 24.020 1.00 0.00 H new ATOM 0 HG2 MET A 2 7.719 4.647 23.577 1.00 0.00 H new ATOM 0 HG3 MET A 2 7.618 5.233 21.929 1.00 0.00 H new ATOM 0 HE1 MET A 2 7.775 9.051 22.274 1.00 0.00 H new ATOM 0 HE2 MET A 2 7.043 7.660 21.438 1.00 0.00 H new ATOM 0 HE3 MET A 2 6.257 8.346 22.880 1.00 0.00 H new ATOM 37 N GLU A 3 2.877 3.548 22.484 1.00 0.00 N ATOM 38 CA GLU A 3 1.629 4.048 21.936 1.00 0.00 C ATOM 39 C GLU A 3 0.453 3.299 22.561 1.00 0.00 C ATOM 40 O GLU A 3 0.592 2.209 23.103 1.00 0.00 O ATOM 41 CB GLU A 3 1.610 3.870 20.422 1.00 0.00 C ATOM 42 CG GLU A 3 2.835 4.491 19.749 1.00 0.00 C ATOM 43 CD GLU A 3 2.719 6.016 19.738 1.00 0.00 C ATOM 44 OE1 GLU A 3 1.946 6.553 20.529 1.00 0.00 O ATOM 45 OE2 GLU A 3 3.405 6.650 18.937 1.00 0.00 O ATOM 0 H GLU A 3 3.097 2.571 22.291 1.00 0.00 H new ATOM 0 HA GLU A 3 1.543 5.110 22.167 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.567 2.807 20.184 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.706 4.324 20.016 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.740 4.192 20.278 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.925 4.119 18.728 1.00 0.00 H new ATOM 52 N PRO A 4 -0.722 3.953 22.446 1.00 0.00 N ATOM 53 CA PRO A 4 -2.001 3.255 22.460 1.00 0.00 C ATOM 54 C PRO A 4 -2.273 2.350 21.246 1.00 0.00 C ATOM 55 O PRO A 4 -3.402 1.951 20.990 1.00 0.00 O ATOM 56 CB PRO A 4 -3.057 4.363 22.521 1.00 0.00 C ATOM 57 CG PRO A 4 -2.317 5.709 22.455 1.00 0.00 C ATOM 58 CD PRO A 4 -0.820 5.400 22.358 1.00 0.00 C ATOM 0 HA PRO A 4 -2.014 2.569 23.307 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.759 4.270 21.692 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.638 4.289 23.440 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.647 6.287 21.592 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.529 6.308 23.340 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.402 5.766 21.420 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.266 5.882 23.163 1.00 0.00 H new ATOM 66 N VAL A 5 -1.159 2.067 20.542 1.00 0.00 N ATOM 67 CA VAL A 5 -1.034 0.922 19.655 1.00 0.00 C ATOM 68 C VAL A 5 -2.376 0.279 19.348 1.00 0.00 C ATOM 69 O VAL A 5 -2.690 -0.843 19.725 1.00 0.00 O ATOM 70 CB VAL A 5 -0.088 -0.072 20.280 1.00 0.00 C ATOM 71 CG1 VAL A 5 -0.329 -0.239 21.781 1.00 0.00 C ATOM 72 CG2 VAL A 5 -0.111 -1.415 19.552 1.00 0.00 C ATOM 0 H VAL A 5 -0.317 2.642 20.583 1.00 0.00 H new ATOM 0 HA VAL A 5 -0.637 1.264 18.699 1.00 0.00 H new ATOM 0 HB VAL A 5 0.915 0.340 20.167 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.377 -0.965 22.184 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.189 0.720 22.281 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.347 -0.591 21.949 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.584 -2.102 20.034 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.117 -1.832 19.589 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.184 -1.271 18.513 1.00 0.00 H new ATOM 82 N ASP A 6 -3.125 1.113 18.626 1.00 0.00 N ATOM 83 CA ASP A 6 -4.461 0.688 18.247 1.00 0.00 C ATOM 84 C ASP A 6 -4.361 -0.717 17.637 1.00 0.00 C ATOM 85 O ASP A 6 -3.277 -1.210 17.351 1.00 0.00 O ATOM 86 CB ASP A 6 -5.084 1.669 17.244 1.00 0.00 C ATOM 87 CG ASP A 6 -6.442 2.171 17.738 1.00 0.00 C ATOM 88 OD1 ASP A 6 -6.536 2.553 18.903 1.00 0.00 O ATOM 89 OD2 ASP A 6 -7.388 2.176 16.952 1.00 0.00 O ATOM 0 H ASP A 6 -2.844 2.040 18.308 1.00 0.00 H new ATOM 0 HA ASP A 6 -5.106 0.670 19.126 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.413 2.515 17.093 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.203 1.179 16.277 1.00 0.00 H new ATOM 94 N PRO A 7 -5.545 -1.342 17.455 1.00 0.00 N ATOM 95 CA PRO A 7 -5.733 -2.369 16.441 1.00 0.00 C ATOM 96 C PRO A 7 -5.442 -1.900 15.010 1.00 0.00 C ATOM 97 O PRO A 7 -5.079 -2.685 14.142 1.00 0.00 O ATOM 98 CB PRO A 7 -7.195 -2.805 16.571 1.00 0.00 C ATOM 99 CG PRO A 7 -7.788 -2.059 17.776 1.00 0.00 C ATOM 100 CD PRO A 7 -6.701 -1.123 18.309 1.00 0.00 C ATOM 0 HA PRO A 7 -5.024 -3.179 16.610 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.749 -2.569 15.662 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.263 -3.883 16.715 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.672 -1.493 17.481 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.102 -2.762 18.547 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.026 -0.083 18.271 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.467 -1.346 19.350 1.00 0.00 H new ATOM 108 N CYS A 8 -5.618 -0.581 14.819 1.00 0.00 N ATOM 109 CA CYS A 8 -4.827 0.068 13.793 1.00 0.00 C ATOM 110 C CYS A 8 -3.433 0.379 14.332 1.00 0.00 C ATOM 111 O CYS A 8 -2.514 -0.428 14.269 1.00 0.00 O ATOM 112 CB CYS A 8 -5.544 1.325 13.290 1.00 0.00 C ATOM 113 SG CYS A 8 -4.451 2.516 12.470 1.00 0.00 S ATOM 0 H CYS A 8 -6.264 0.017 15.334 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.710 -0.602 12.941 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.330 1.029 12.595 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.032 1.815 14.133 1.00 0.00 H new ATOM 118 N PHE A 9 -3.357 1.608 14.861 1.00 0.00 N ATOM 119 CA PHE A 9 -2.073 2.186 15.174 1.00 0.00 C ATOM 120 C PHE A 9 -1.168 1.125 15.799 1.00 0.00 C ATOM 121 O PHE A 9 -1.618 0.124 16.343 1.00 0.00 O ATOM 122 CB PHE A 9 -2.324 3.311 16.165 1.00 0.00 C ATOM 123 CG PHE A 9 -1.133 4.201 16.368 1.00 0.00 C ATOM 124 CD1 PHE A 9 -0.255 4.530 15.273 1.00 0.00 C ATOM 125 CD2 PHE A 9 -0.869 4.745 17.675 1.00 0.00 C ATOM 126 CE1 PHE A 9 0.876 5.394 15.483 1.00 0.00 C ATOM 127 CE2 PHE A 9 0.263 5.607 17.890 1.00 0.00 C ATOM 128 CZ PHE A 9 1.133 5.932 16.792 1.00 0.00 C ATOM 0 H PHE A 9 -4.161 2.200 15.072 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.581 2.563 14.277 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.163 3.913 15.816 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.616 2.883 17.124 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.447 4.126 14.290 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.525 4.505 18.499 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.531 5.638 14.660 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.459 6.009 18.873 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.981 6.581 16.951 1.00 0.00 H new ATOM 138 N ARG A 10 0.133 1.424 15.680 1.00 0.00 N ATOM 139 CA ARG A 10 1.109 0.347 15.646 1.00 0.00 C ATOM 140 C ARG A 10 1.079 -0.506 14.361 1.00 0.00 C ATOM 141 O ARG A 10 2.001 -1.254 14.061 1.00 0.00 O ATOM 142 CB ARG A 10 0.966 -0.518 16.889 1.00 0.00 C ATOM 143 CG ARG A 10 2.272 -0.540 17.677 1.00 0.00 C ATOM 144 CD ARG A 10 2.858 -1.946 17.846 1.00 0.00 C ATOM 145 NE ARG A 10 3.737 -1.978 19.000 1.00 0.00 N ATOM 146 CZ ARG A 10 3.529 -2.916 19.943 1.00 0.00 C ATOM 147 NH1 ARG A 10 2.322 -3.067 20.481 1.00 0.00 N ATOM 148 NH2 ARG A 10 4.534 -3.689 20.343 1.00 0.00 N ATOM 0 H ARG A 10 0.515 2.367 15.609 1.00 0.00 H new ATOM 0 HA ARG A 10 2.090 0.823 15.637 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.162 -0.133 17.517 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.690 -1.533 16.603 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.003 0.092 17.172 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.101 -0.105 18.662 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.055 -2.672 17.969 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.409 -2.230 16.950 1.00 0.00 H new ATOM 0 HE ARG A 10 4.497 -1.304 19.095 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.551 -2.471 20.179 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.167 -3.779 21.195 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.462 -3.571 19.935 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.377 -4.400 21.057 1.00 0.00 H new ATOM 162 N ALA A 11 -0.038 -0.341 13.642 1.00 0.00 N ATOM 163 CA ALA A 11 -0.380 -1.267 12.577 1.00 0.00 C ATOM 164 C ALA A 11 0.880 -1.570 11.755 1.00 0.00 C ATOM 165 O ALA A 11 1.850 -0.822 11.783 1.00 0.00 O ATOM 166 CB ALA A 11 -1.465 -0.632 11.703 1.00 0.00 C ATOM 0 H ALA A 11 -0.706 0.417 13.782 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.761 -2.203 12.985 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.731 -1.317 10.898 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.346 -0.425 12.310 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.091 0.299 11.277 1.00 0.00 H new ATOM 172 N ASN A 12 0.815 -2.702 11.025 1.00 0.00 N ATOM 173 CA ASN A 12 1.858 -2.921 10.023 1.00 0.00 C ATOM 174 C ASN A 12 1.345 -2.788 8.576 1.00 0.00 C ATOM 175 O ASN A 12 1.906 -3.347 7.641 1.00 0.00 O ATOM 176 CB ASN A 12 2.474 -4.308 10.222 1.00 0.00 C ATOM 177 CG ASN A 12 3.752 -4.206 11.057 1.00 0.00 C ATOM 178 OD1 ASN A 12 4.154 -3.136 11.498 1.00 0.00 O ATOM 179 ND2 ASN A 12 4.354 -5.395 11.240 1.00 0.00 N ATOM 0 H ASN A 12 0.103 -3.428 11.104 1.00 0.00 H new ATOM 0 HA ASN A 12 2.606 -2.142 10.167 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.758 -4.963 10.718 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.699 -4.756 9.254 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.215 -5.452 11.783 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.949 -6.239 10.836 1.00 0.00 H new ATOM 186 N CYS A 13 0.252 -2.016 8.463 1.00 0.00 N ATOM 187 CA CYS A 13 -0.223 -1.570 7.174 1.00 0.00 C ATOM 188 C CYS A 13 0.928 -1.030 6.336 1.00 0.00 C ATOM 189 O CYS A 13 1.487 0.034 6.571 1.00 0.00 O ATOM 190 CB CYS A 13 -1.323 -0.533 7.376 1.00 0.00 C ATOM 191 SG CYS A 13 -2.644 -1.219 8.401 1.00 0.00 S ATOM 0 H CYS A 13 -0.307 -1.697 9.254 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.644 -2.411 6.624 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.911 0.358 7.849 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.724 -0.225 6.411 1.00 0.00 H new ATOM 196 N GLU A 14 1.226 -1.882 5.346 1.00 0.00 N ATOM 197 CA GLU A 14 1.792 -1.387 4.101 1.00 0.00 C ATOM 198 C GLU A 14 1.247 0.009 3.758 1.00 0.00 C ATOM 199 O GLU A 14 1.970 0.998 3.772 1.00 0.00 O ATOM 200 CB GLU A 14 1.546 -2.373 2.961 1.00 0.00 C ATOM 201 CG GLU A 14 2.198 -1.916 1.653 1.00 0.00 C ATOM 202 CD GLU A 14 3.460 -1.097 1.938 1.00 0.00 C ATOM 203 OE1 GLU A 14 4.508 -1.695 2.176 1.00 0.00 O ATOM 204 OE2 GLU A 14 3.380 0.130 1.920 1.00 0.00 O ATOM 0 H GLU A 14 1.086 -2.892 5.387 1.00 0.00 H new ATOM 0 HA GLU A 14 2.870 -1.294 4.236 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.938 -3.352 3.238 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.473 -2.490 2.809 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.451 -2.784 1.044 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.492 -1.318 1.078 1.00 0.00 H new ATOM 211 N TYR A 15 -0.064 0.024 3.451 1.00 0.00 N ATOM 212 CA TYR A 15 -0.777 1.286 3.562 1.00 0.00 C ATOM 213 C TYR A 15 -1.067 1.578 5.040 1.00 0.00 C ATOM 214 O TYR A 15 -0.203 1.476 5.902 1.00 0.00 O ATOM 215 CB TYR A 15 -2.045 1.245 2.694 1.00 0.00 C ATOM 216 CG TYR A 15 -2.386 2.599 2.145 1.00 0.00 C ATOM 217 CD1 TYR A 15 -1.699 3.101 0.982 1.00 0.00 C ATOM 218 CD2 TYR A 15 -3.417 3.398 2.758 1.00 0.00 C ATOM 219 CE1 TYR A 15 -2.054 4.378 0.424 1.00 0.00 C ATOM 220 CE2 TYR A 15 -3.778 4.672 2.199 1.00 0.00 C ATOM 221 CZ TYR A 15 -3.092 5.165 1.034 1.00 0.00 C ATOM 222 OH TYR A 15 -3.428 6.392 0.501 1.00 0.00 O ATOM 0 H TYR A 15 -0.614 -0.778 3.143 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.167 2.107 3.186 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.900 0.545 1.871 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -2.880 0.872 3.287 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.914 2.515 0.527 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -3.921 3.037 3.642 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.542 4.746 -0.453 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.563 5.259 2.653 1.00 0.00 H new ATOM 0 HH TYR A 15 -4.148 6.793 1.031 1.00 0.00 H new ATOM 232 N GLN A 16 -2.335 1.951 5.263 1.00 0.00 N ATOM 233 CA GLN A 16 -2.812 2.131 6.614 1.00 0.00 C ATOM 234 C GLN A 16 -3.830 1.048 6.980 1.00 0.00 C ATOM 235 O GLN A 16 -3.877 -0.036 6.414 1.00 0.00 O ATOM 236 CB GLN A 16 -3.439 3.519 6.723 1.00 0.00 C ATOM 237 CG GLN A 16 -2.967 4.241 7.984 1.00 0.00 C ATOM 238 CD GLN A 16 -3.726 5.559 8.151 1.00 0.00 C ATOM 239 OE1 GLN A 16 -4.079 5.968 9.250 1.00 0.00 O ATOM 240 NE2 GLN A 16 -3.946 6.189 6.984 1.00 0.00 N ATOM 0 H GLN A 16 -3.025 2.127 4.533 1.00 0.00 H new ATOM 0 HA GLN A 16 -1.979 2.045 7.312 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.178 4.109 5.844 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.525 3.430 6.737 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.127 3.607 8.856 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -1.896 4.434 7.922 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.616 5.776 6.111 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -4.442 7.080 6.971 1.00 0.00 H new ATOM 249 N CYS A 17 -4.631 1.451 7.977 1.00 0.00 N ATOM 250 CA CYS A 17 -5.404 0.472 8.721 1.00 0.00 C ATOM 251 C CYS A 17 -6.849 0.464 8.224 1.00 0.00 C ATOM 252 O CYS A 17 -7.466 1.500 8.008 1.00 0.00 O ATOM 253 CB CYS A 17 -5.377 0.795 10.212 1.00 0.00 C ATOM 254 SG CYS A 17 -5.147 2.553 10.556 1.00 0.00 S ATOM 0 H CYS A 17 -4.753 2.419 8.273 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.962 -0.512 8.565 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.310 0.462 10.666 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.573 0.231 10.685 1.00 0.00 H new ATOM 259 N GLN A 18 -7.341 -0.775 8.058 1.00 0.00 N ATOM 260 CA GLN A 18 -8.634 -1.079 8.632 1.00 0.00 C ATOM 261 C GLN A 18 -8.433 -1.868 9.922 1.00 0.00 C ATOM 262 O GLN A 18 -7.497 -2.645 10.056 1.00 0.00 O ATOM 263 CB GLN A 18 -9.424 -1.922 7.639 1.00 0.00 C ATOM 264 CG GLN A 18 -10.917 -1.599 7.671 1.00 0.00 C ATOM 265 CD GLN A 18 -11.306 -0.828 6.408 1.00 0.00 C ATOM 266 OE1 GLN A 18 -12.340 -1.069 5.796 1.00 0.00 O ATOM 267 NE2 GLN A 18 -10.405 0.110 6.065 1.00 0.00 N ATOM 0 H GLN A 18 -6.883 -1.536 7.557 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.176 -0.159 8.849 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.038 -1.753 6.634 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.277 -2.978 7.864 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -11.496 -2.520 7.739 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -11.152 -1.008 8.556 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.568 0.245 6.632 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -10.559 0.686 5.237 1.00 0.00 H new ATOM 276 N PRO A 19 -9.368 -1.619 10.862 1.00 0.00 N ATOM 277 CA PRO A 19 -10.205 -2.660 11.441 1.00 0.00 C ATOM 278 C PRO A 19 -11.223 -3.223 10.443 1.00 0.00 C ATOM 279 O PRO A 19 -12.006 -2.495 9.846 1.00 0.00 O ATOM 280 CB PRO A 19 -10.948 -1.976 12.590 1.00 0.00 C ATOM 281 CG PRO A 19 -10.567 -0.488 12.569 1.00 0.00 C ATOM 282 CD PRO A 19 -9.565 -0.296 11.430 1.00 0.00 C ATOM 0 HA PRO A 19 -9.594 -3.505 11.758 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -12.025 -2.097 12.475 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.676 -2.427 13.544 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -11.449 0.133 12.415 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.129 -0.189 13.521 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -9.948 0.399 10.683 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.626 0.117 11.798 1.00 0.00 H new ATOM 290 N LEU A 20 -11.150 -4.561 10.297 1.00 0.00 N ATOM 291 CA LEU A 20 -12.318 -5.404 10.513 1.00 0.00 C ATOM 292 C LEU A 20 -13.144 -4.858 11.659 1.00 0.00 C ATOM 293 O LEU A 20 -14.296 -4.462 11.539 1.00 0.00 O ATOM 294 CB LEU A 20 -11.902 -6.828 10.865 1.00 0.00 C ATOM 295 CG LEU A 20 -10.834 -7.229 9.886 1.00 0.00 C ATOM 296 CD1 LEU A 20 -10.525 -8.724 9.927 1.00 0.00 C ATOM 297 CD2 LEU A 20 -11.187 -6.791 8.465 1.00 0.00 C ATOM 0 H LEU A 20 -10.303 -5.065 10.034 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.899 -5.410 9.591 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -11.527 -6.879 11.887 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -12.754 -7.505 10.805 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.928 -6.707 10.195 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -9.747 -8.955 9.199 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.181 -8.997 10.925 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -11.426 -9.288 9.686 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -10.394 -7.097 7.782 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.125 -7.257 8.163 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -11.294 -5.707 8.435 1.00 0.00 H new ATOM 309 N ASN A 21 -12.402 -4.880 12.772 1.00 0.00 N ATOM 310 CA ASN A 21 -13.017 -4.800 14.092 1.00 0.00 C ATOM 311 C ASN A 21 -14.251 -5.707 14.175 1.00 0.00 C ATOM 312 O ASN A 21 -15.067 -5.795 13.266 1.00 0.00 O ATOM 313 CB ASN A 21 -13.325 -3.361 14.530 1.00 0.00 C ATOM 314 CG ASN A 21 -14.592 -2.795 13.879 1.00 0.00 C ATOM 315 OD1 ASN A 21 -15.420 -3.508 13.325 1.00 0.00 O ATOM 316 ND2 ASN A 21 -14.688 -1.459 14.005 1.00 0.00 N ATOM 0 H ASN A 21 -11.385 -4.952 12.781 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.280 -5.167 14.806 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -13.437 -3.333 15.614 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -12.478 -2.722 14.280 1.00 0.00 H new ATOM 322 N GLN A 22 -14.315 -6.389 15.337 1.00 0.00 N ATOM 323 CA GLN A 22 -14.065 -7.827 15.366 1.00 0.00 C ATOM 324 C GLN A 22 -12.745 -8.155 16.084 1.00 0.00 C ATOM 325 O GLN A 22 -12.613 -9.189 16.727 1.00 0.00 O ATOM 326 CB GLN A 22 -14.065 -8.432 13.958 1.00 0.00 C ATOM 327 CG GLN A 22 -15.487 -8.616 13.425 1.00 0.00 C ATOM 328 CD GLN A 22 -15.452 -9.021 11.950 1.00 0.00 C ATOM 329 OE1 GLN A 22 -14.482 -8.793 11.238 1.00 0.00 O ATOM 330 NE2 GLN A 22 -16.580 -9.634 11.549 1.00 0.00 N ATOM 0 H GLN A 22 -14.533 -5.971 16.242 1.00 0.00 H new ATOM 0 HA GLN A 22 -14.884 -8.276 15.928 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -13.504 -7.786 13.283 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -13.555 -9.395 13.975 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -16.005 -9.379 14.007 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -16.049 -7.690 13.542 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -17.342 -9.784 12.211 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -16.674 -9.949 10.583 1.00 0.00 H new ATOM 339 N THR A 23 -11.782 -7.224 15.938 1.00 0.00 N ATOM 340 CA THR A 23 -11.018 -7.202 14.704 1.00 0.00 C ATOM 341 C THR A 23 -10.475 -8.601 14.416 1.00 0.00 C ATOM 342 O THR A 23 -10.471 -9.485 15.264 1.00 0.00 O ATOM 343 CB THR A 23 -9.865 -6.188 14.781 1.00 0.00 C ATOM 344 OG1 THR A 23 -8.657 -6.882 14.964 1.00 0.00 O ATOM 345 CG2 THR A 23 -10.001 -5.170 15.918 1.00 0.00 C ATOM 0 H THR A 23 -11.533 -6.516 16.629 1.00 0.00 H new ATOM 0 HA THR A 23 -11.678 -6.893 13.893 1.00 0.00 H new ATOM 0 HB THR A 23 -9.889 -5.631 13.844 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.920 -6.365 14.576 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.148 -4.492 15.903 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.921 -4.600 15.788 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.031 -5.694 16.874 1.00 0.00 H new ATOM 353 N SER A 24 -10.022 -8.729 13.156 1.00 0.00 N ATOM 354 CA SER A 24 -8.593 -8.945 12.952 1.00 0.00 C ATOM 355 C SER A 24 -7.786 -7.662 12.688 1.00 0.00 C ATOM 356 O SER A 24 -6.597 -7.559 12.962 1.00 0.00 O ATOM 357 CB SER A 24 -8.375 -9.900 11.787 1.00 0.00 C ATOM 358 OG SER A 24 -7.446 -10.901 12.115 1.00 0.00 O ATOM 0 H SER A 24 -10.593 -8.689 12.312 1.00 0.00 H new ATOM 0 HA SER A 24 -8.227 -9.362 13.890 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.324 -10.359 11.507 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.022 -9.343 10.919 1.00 0.00 H new ATOM 0 HG SER A 24 -7.327 -11.501 11.349 1.00 0.00 H new ATOM 364 N TYR A 25 -8.546 -6.719 12.136 1.00 0.00 N ATOM 365 CA TYR A 25 -8.045 -5.525 11.497 1.00 0.00 C ATOM 366 C TYR A 25 -6.949 -5.845 10.500 1.00 0.00 C ATOM 367 O TYR A 25 -6.075 -6.683 10.684 1.00 0.00 O ATOM 368 CB TYR A 25 -7.567 -4.489 12.508 1.00 0.00 C ATOM 369 CG TYR A 25 -6.301 -4.895 13.211 1.00 0.00 C ATOM 370 CD1 TYR A 25 -5.042 -4.895 12.508 1.00 0.00 C ATOM 371 CD2 TYR A 25 -6.334 -5.278 14.599 1.00 0.00 C ATOM 372 CE1 TYR A 25 -3.833 -5.291 13.180 1.00 0.00 C ATOM 373 CE2 TYR A 25 -5.128 -5.678 15.273 1.00 0.00 C ATOM 374 CZ TYR A 25 -3.877 -5.683 14.563 1.00 0.00 C ATOM 375 OH TYR A 25 -2.719 -6.062 15.210 1.00 0.00 O ATOM 0 H TYR A 25 -9.564 -6.777 12.126 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.883 -5.090 10.953 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.404 -3.540 11.998 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.350 -4.323 13.248 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.006 -4.596 11.471 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.270 -5.265 15.137 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -2.894 -5.294 12.647 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.162 -5.974 16.311 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.925 -6.295 16.139 1.00 0.00 H new ATOM 385 N LEU A 26 -7.112 -5.069 9.428 1.00 0.00 N ATOM 386 CA LEU A 26 -6.614 -5.517 8.153 1.00 0.00 C ATOM 387 C LEU A 26 -5.561 -4.486 7.738 1.00 0.00 C ATOM 388 O LEU A 26 -4.976 -3.840 8.598 1.00 0.00 O ATOM 389 CB LEU A 26 -7.839 -5.708 7.243 1.00 0.00 C ATOM 390 CG LEU A 26 -8.066 -4.610 6.207 1.00 0.00 C ATOM 391 CD1 LEU A 26 -7.451 -4.998 4.862 1.00 0.00 C ATOM 392 CD2 LEU A 26 -9.562 -4.358 6.014 1.00 0.00 C ATOM 0 H LEU A 26 -7.571 -4.158 9.426 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.105 -6.480 8.128 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.738 -6.660 6.722 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.728 -5.781 7.870 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.586 -3.703 6.574 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.625 -4.201 4.139 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.379 -5.151 4.983 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.911 -5.919 4.504 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.706 -3.572 5.272 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.044 -5.274 5.671 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.004 -4.048 6.961 1.00 0.00 H new ATOM 404 N CYS A 27 -5.330 -4.333 6.424 1.00 0.00 N ATOM 405 CA CYS A 27 -4.670 -3.082 6.085 1.00 0.00 C ATOM 406 C CYS A 27 -5.065 -2.582 4.699 1.00 0.00 C ATOM 407 O CYS A 27 -5.103 -3.301 3.708 1.00 0.00 O ATOM 408 CB CYS A 27 -3.157 -3.204 6.191 1.00 0.00 C ATOM 409 SG CYS A 27 -2.581 -3.199 7.908 1.00 0.00 S ATOM 0 H CYS A 27 -5.560 -4.977 5.667 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.009 -2.345 6.814 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.835 -4.125 5.706 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.690 -2.380 5.652 1.00 0.00 H new ATOM 414 N VAL A 28 -5.330 -1.269 4.742 1.00 0.00 N ATOM 415 CA VAL A 28 -5.709 -0.548 3.545 1.00 0.00 C ATOM 416 C VAL A 28 -4.587 -0.677 2.522 1.00 0.00 C ATOM 417 O VAL A 28 -3.494 -1.153 2.807 1.00 0.00 O ATOM 418 CB VAL A 28 -5.979 0.947 3.795 1.00 0.00 C ATOM 419 CG1 VAL A 28 -7.217 1.393 3.018 1.00 0.00 C ATOM 420 CG2 VAL A 28 -6.105 1.378 5.262 1.00 0.00 C ATOM 0 H VAL A 28 -5.287 -0.701 5.588 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.640 -0.987 3.186 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.079 1.447 3.437 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -7.400 2.452 3.201 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.055 1.232 1.952 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.080 0.814 3.346 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.294 2.450 5.311 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -6.931 0.842 5.729 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.179 1.148 5.790 1.00 0.00 H new ATOM 430 N CYS A 29 -4.952 -0.243 1.305 1.00 0.00 N ATOM 431 CA CYS A 29 -3.959 -0.411 0.259 1.00 0.00 C ATOM 432 C CYS A 29 -3.881 0.827 -0.625 1.00 0.00 C ATOM 433 O CYS A 29 -2.857 1.471 -0.817 1.00 0.00 O ATOM 434 CB CYS A 29 -4.366 -1.630 -0.556 1.00 0.00 C ATOM 435 SG CYS A 29 -3.926 -3.153 0.320 1.00 0.00 S ATOM 0 H CYS A 29 -5.840 0.185 1.044 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.969 -0.551 0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -5.440 -1.608 -0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.873 -1.607 -1.528 1.00 0.00 H new ATOM 440 N ALA A 30 -5.102 1.087 -1.092 1.00 0.00 N ATOM 441 CA ALA A 30 -5.357 2.390 -1.680 1.00 0.00 C ATOM 442 C ALA A 30 -4.933 2.405 -3.158 1.00 0.00 C ATOM 443 O ALA A 30 -3.774 2.221 -3.508 1.00 0.00 O ATOM 444 CB ALA A 30 -4.634 3.483 -0.894 1.00 0.00 C ATOM 0 H ALA A 30 -5.893 0.443 -1.075 1.00 0.00 H new ATOM 0 HA ALA A 30 -6.427 2.590 -1.631 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.836 4.453 -1.349 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.988 3.485 0.137 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.561 3.292 -0.909 1.00 0.00 H new ATOM 450 N GLU A 31 -5.971 2.653 -3.983 1.00 0.00 N ATOM 451 CA GLU A 31 -6.265 1.763 -5.100 1.00 0.00 C ATOM 452 C GLU A 31 -5.087 1.505 -6.061 1.00 0.00 C ATOM 453 O GLU A 31 -5.034 0.519 -6.787 1.00 0.00 O ATOM 454 CB GLU A 31 -7.489 2.331 -5.820 1.00 0.00 C ATOM 455 CG GLU A 31 -7.275 2.590 -7.306 1.00 0.00 C ATOM 456 CD GLU A 31 -8.524 3.265 -7.888 1.00 0.00 C ATOM 457 OE1 GLU A 31 -9.207 3.968 -7.145 1.00 0.00 O ATOM 458 OE2 GLU A 31 -8.809 3.076 -9.070 1.00 0.00 O ATOM 0 H GLU A 31 -6.602 3.449 -3.892 1.00 0.00 H new ATOM 0 HA GLU A 31 -6.467 0.769 -4.700 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.322 1.638 -5.700 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.779 3.265 -5.338 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.402 3.225 -7.454 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.079 1.652 -7.826 1.00 0.00 H new ATOM 465 N GLY A 32 -4.172 2.473 -5.993 1.00 0.00 N ATOM 466 CA GLY A 32 -2.784 2.310 -6.423 1.00 0.00 C ATOM 467 C GLY A 32 -2.225 0.893 -6.179 1.00 0.00 C ATOM 468 O GLY A 32 -1.349 0.412 -6.887 1.00 0.00 O ATOM 0 H GLY A 32 -4.378 3.405 -5.633 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.712 2.542 -7.486 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.162 3.033 -5.896 1.00 0.00 H new ATOM 472 N PHE A 33 -2.799 0.279 -5.132 1.00 0.00 N ATOM 473 CA PHE A 33 -2.160 -0.730 -4.313 1.00 0.00 C ATOM 474 C PHE A 33 -3.246 -1.754 -3.977 1.00 0.00 C ATOM 475 O PHE A 33 -4.349 -1.384 -3.594 1.00 0.00 O ATOM 476 CB PHE A 33 -1.684 -0.044 -3.037 1.00 0.00 C ATOM 477 CG PHE A 33 -0.327 0.585 -3.187 1.00 0.00 C ATOM 478 CD1 PHE A 33 -0.185 1.813 -3.926 1.00 0.00 C ATOM 479 CD2 PHE A 33 0.836 -0.011 -2.577 1.00 0.00 C ATOM 480 CE1 PHE A 33 1.098 2.456 -4.032 1.00 0.00 C ATOM 481 CE2 PHE A 33 2.120 0.630 -2.679 1.00 0.00 C ATOM 482 CZ PHE A 33 2.250 1.865 -3.406 1.00 0.00 C ATOM 0 H PHE A 33 -3.752 0.487 -4.833 1.00 0.00 H new ATOM 0 HA PHE A 33 -1.316 -1.210 -4.807 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.405 0.722 -2.751 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.654 -0.773 -2.227 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.047 2.254 -4.404 1.00 0.00 H new ATOM 0 HD2 PHE A 33 0.743 -0.944 -2.041 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.196 3.381 -4.581 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.985 0.185 -2.210 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.213 2.348 -3.482 1.00 0.00 H new ATOM 492 N ALA A 34 -2.903 -3.045 -4.158 1.00 0.00 N ATOM 493 CA ALA A 34 -3.957 -4.015 -3.893 1.00 0.00 C ATOM 494 C ALA A 34 -3.632 -5.400 -4.451 1.00 0.00 C ATOM 495 O ALA A 34 -3.446 -5.598 -5.645 1.00 0.00 O ATOM 496 CB ALA A 34 -5.276 -3.529 -4.500 1.00 0.00 C ATOM 0 H ALA A 34 -1.997 -3.406 -4.456 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.043 -4.103 -2.810 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.060 -4.259 -4.298 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.549 -2.571 -4.057 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.159 -3.411 -5.577 1.00 0.00 H new ATOM 502 N PRO A 35 -3.607 -6.353 -3.492 1.00 0.00 N ATOM 503 CA PRO A 35 -2.382 -6.832 -2.872 1.00 0.00 C ATOM 504 C PRO A 35 -1.621 -7.831 -3.749 1.00 0.00 C ATOM 505 O PRO A 35 -2.157 -8.841 -4.189 1.00 0.00 O ATOM 506 CB PRO A 35 -2.839 -7.553 -1.602 1.00 0.00 C ATOM 507 CG PRO A 35 -4.370 -7.658 -1.661 1.00 0.00 C ATOM 508 CD PRO A 35 -4.823 -6.888 -2.905 1.00 0.00 C ATOM 0 HA PRO A 35 -1.704 -5.997 -2.694 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -2.388 -8.543 -1.539 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.526 -7.003 -0.714 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -4.683 -8.700 -1.717 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -4.821 -7.238 -0.762 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -5.342 -7.543 -3.605 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -5.516 -6.089 -2.642 1.00 0.00 H new ATOM 516 N ILE A 36 -0.334 -7.481 -3.956 1.00 0.00 N ATOM 517 CA ILE A 36 0.758 -8.453 -3.928 1.00 0.00 C ATOM 518 C ILE A 36 0.289 -9.814 -3.374 1.00 0.00 C ATOM 519 O ILE A 36 -0.576 -9.884 -2.510 1.00 0.00 O ATOM 520 CB ILE A 36 1.956 -7.852 -3.174 1.00 0.00 C ATOM 521 CG1 ILE A 36 2.939 -8.887 -2.633 1.00 0.00 C ATOM 522 CG2 ILE A 36 1.527 -6.865 -2.080 1.00 0.00 C ATOM 523 CD1 ILE A 36 2.768 -9.047 -1.137 1.00 0.00 C ATOM 0 H ILE A 36 -0.034 -6.525 -4.145 1.00 0.00 H new ATOM 0 HA ILE A 36 1.091 -8.665 -4.944 1.00 0.00 H new ATOM 0 HB ILE A 36 2.502 -7.292 -3.933 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.778 -9.845 -3.128 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.960 -8.580 -2.858 1.00 0.00 H new ATOM 0 HG21 ILE A 36 2.411 -6.470 -1.579 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.968 -6.044 -2.529 1.00 0.00 H new ATOM 0 HG23 ILE A 36 0.897 -7.378 -1.354 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.476 -9.788 -0.767 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.953 -8.092 -0.645 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.752 -9.376 -0.920 1.00 0.00 H new ATOM 535 N PRO A 37 0.887 -10.892 -3.940 1.00 0.00 N ATOM 536 CA PRO A 37 0.810 -12.225 -3.362 1.00 0.00 C ATOM 537 C PRO A 37 0.826 -12.264 -1.837 1.00 0.00 C ATOM 538 O PRO A 37 0.714 -11.251 -1.161 1.00 0.00 O ATOM 539 CB PRO A 37 2.051 -12.934 -3.900 1.00 0.00 C ATOM 540 CG PRO A 37 2.497 -12.151 -5.145 1.00 0.00 C ATOM 541 CD PRO A 37 1.741 -10.819 -5.119 1.00 0.00 C ATOM 0 HA PRO A 37 -0.139 -12.687 -3.633 1.00 0.00 H new ATOM 0 HB2 PRO A 37 2.842 -12.954 -3.150 1.00 0.00 H new ATOM 0 HB3 PRO A 37 1.826 -13.970 -4.153 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.574 -11.985 -5.133 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.270 -12.707 -6.054 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.429 -9.976 -5.056 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.151 -10.682 -6.025 1.00 0.00 H new ATOM 549 N HIS A 38 1.000 -13.510 -1.348 1.00 0.00 N ATOM 550 CA HIS A 38 0.579 -13.879 -0.001 1.00 0.00 C ATOM 551 C HIS A 38 -0.249 -12.777 0.683 1.00 0.00 C ATOM 552 O HIS A 38 -1.264 -12.314 0.179 1.00 0.00 O ATOM 553 CB HIS A 38 1.767 -14.434 0.813 1.00 0.00 C ATOM 554 CG HIS A 38 2.941 -13.512 1.014 1.00 0.00 C ATOM 555 ND1 HIS A 38 3.889 -13.599 2.134 1.00 0.00 N ATOM 556 CD2 HIS A 38 3.342 -12.478 0.256 1.00 0.00 C ATOM 557 CE1 HIS A 38 4.755 -12.586 1.971 1.00 0.00 C ATOM 558 NE2 HIS A 38 4.526 -11.856 0.869 1.00 0.00 N ATOM 0 H HIS A 38 1.430 -14.270 -1.875 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.127 -14.707 -0.067 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.397 -14.732 1.794 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.125 -15.337 0.319 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.869 -12.154 -0.660 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.559 -12.379 2.661 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.054 -11.051 0.532 1.00 0.00 H new ATOM 566 N GLU A 39 0.312 -12.403 1.834 1.00 0.00 N ATOM 567 CA GLU A 39 -0.330 -12.178 3.119 1.00 0.00 C ATOM 568 C GLU A 39 -1.785 -11.694 3.035 1.00 0.00 C ATOM 569 O GLU A 39 -2.509 -11.930 2.076 1.00 0.00 O ATOM 570 CB GLU A 39 0.547 -11.179 3.860 1.00 0.00 C ATOM 571 CG GLU A 39 1.913 -11.799 4.147 1.00 0.00 C ATOM 572 CD GLU A 39 1.851 -12.640 5.424 1.00 0.00 C ATOM 573 OE1 GLU A 39 1.900 -12.063 6.509 1.00 0.00 O ATOM 574 OE2 GLU A 39 1.756 -13.861 5.319 1.00 0.00 O ATOM 0 H GLU A 39 1.317 -12.237 1.890 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.412 -13.129 3.645 1.00 0.00 H new ATOM 0 HB2 GLU A 39 0.667 -10.274 3.264 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.068 -10.884 4.794 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.222 -12.421 3.307 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.662 -11.014 4.255 1.00 0.00 H new ATOM 581 N PRO A 40 -2.190 -11.050 4.153 1.00 0.00 N ATOM 582 CA PRO A 40 -2.623 -9.655 4.218 1.00 0.00 C ATOM 583 C PRO A 40 -1.479 -8.716 4.632 1.00 0.00 C ATOM 584 O PRO A 40 -0.732 -9.020 5.553 1.00 0.00 O ATOM 585 CB PRO A 40 -3.629 -9.646 5.373 1.00 0.00 C ATOM 586 CG PRO A 40 -3.404 -10.940 6.173 1.00 0.00 C ATOM 587 CD PRO A 40 -2.403 -11.786 5.380 1.00 0.00 C ATOM 0 HA PRO A 40 -3.002 -9.322 3.252 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.482 -8.771 6.006 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.650 -9.599 4.995 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.018 -10.717 7.168 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.342 -11.478 6.309 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.471 -11.916 5.930 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.797 -12.782 5.181 1.00 0.00 H new ATOM 595 N HIS A 41 -1.392 -7.568 3.925 1.00 0.00 N ATOM 596 CA HIS A 41 -1.054 -6.335 4.633 1.00 0.00 C ATOM 597 C HIS A 41 -0.538 -5.206 3.719 1.00 0.00 C ATOM 598 O HIS A 41 0.121 -4.277 4.169 1.00 0.00 O ATOM 599 CB HIS A 41 0.119 -6.572 5.560 1.00 0.00 C ATOM 600 CG HIS A 41 1.277 -7.166 4.806 1.00 0.00 C ATOM 601 ND1 HIS A 41 1.561 -8.590 4.582 1.00 0.00 N ATOM 602 CD2 HIS A 41 2.240 -6.482 4.169 1.00 0.00 C ATOM 603 CE1 HIS A 41 2.611 -8.638 3.741 1.00 0.00 C ATOM 604 NE2 HIS A 41 3.150 -7.430 3.510 1.00 0.00 N ATOM 0 H HIS A 41 -1.543 -7.477 2.920 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.984 -6.051 5.125 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.422 -5.631 6.020 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -0.178 -7.241 6.368 1.00 0.00 H new ATOM 0 HD2 HIS A 41 2.332 -5.406 4.144 1.00 0.00 H new ATOM 0 HE1 HIS A 41 2.981 -9.551 3.299 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.002 -7.217 2.992 1.00 0.00 H new ATOM 612 N ARG A 42 -0.868 -5.333 2.438 1.00 0.00 N ATOM 613 CA ARG A 42 0.056 -5.997 1.538 1.00 0.00 C ATOM 614 C ARG A 42 0.563 -5.096 0.438 1.00 0.00 C ATOM 615 O ARG A 42 1.717 -4.695 0.350 1.00 0.00 O ATOM 616 CB ARG A 42 -0.639 -7.192 0.922 1.00 0.00 C ATOM 617 CG ARG A 42 0.135 -8.384 1.276 1.00 0.00 C ATOM 618 CD ARG A 42 -0.622 -9.479 0.579 1.00 0.00 C ATOM 619 NE ARG A 42 -1.922 -9.643 1.190 1.00 0.00 N ATOM 620 CZ ARG A 42 -3.005 -9.780 0.405 1.00 0.00 C ATOM 621 NH1 ARG A 42 -2.984 -10.633 -0.615 1.00 0.00 N ATOM 622 NH2 ARG A 42 -4.098 -9.065 0.652 1.00 0.00 N ATOM 0 H ARG A 42 -1.734 -4.998 2.015 1.00 0.00 H new ATOM 0 HA ARG A 42 0.923 -6.299 2.126 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -1.661 -7.274 1.293 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -0.701 -7.083 -0.161 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.166 -8.317 0.928 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.172 -8.539 2.354 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -0.735 -9.239 -0.478 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -0.063 -10.413 0.636 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.017 -9.655 2.206 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -2.146 -11.184 -0.802 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -3.806 -10.737 -1.210 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -4.115 -8.413 1.436 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.920 -9.168 0.057 1.00 0.00 H new ATOM 636 N CYS A 43 -0.464 -4.849 -0.371 1.00 0.00 N ATOM 637 CA CYS A 43 -0.443 -3.814 -1.371 1.00 0.00 C ATOM 638 C CYS A 43 0.972 -3.355 -1.690 1.00 0.00 C ATOM 639 O CYS A 43 1.613 -2.636 -0.933 1.00 0.00 O ATOM 640 CB CYS A 43 -1.261 -2.652 -0.863 1.00 0.00 C ATOM 641 SG CYS A 43 -1.968 -2.827 0.794 1.00 0.00 S ATOM 0 H CYS A 43 -1.338 -5.374 -0.341 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.863 -4.211 -2.295 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.632 -1.762 -0.874 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.076 -2.475 -1.565 1.00 0.00 H new ATOM 646 N GLN A 44 1.406 -3.822 -2.869 1.00 0.00 N ATOM 647 CA GLN A 44 2.758 -3.497 -3.238 1.00 0.00 C ATOM 648 C GLN A 44 2.814 -3.212 -4.729 1.00 0.00 C ATOM 649 O GLN A 44 2.633 -4.071 -5.584 1.00 0.00 O ATOM 650 CB GLN A 44 3.704 -4.634 -2.886 1.00 0.00 C ATOM 651 CG GLN A 44 5.104 -4.423 -3.462 1.00 0.00 C ATOM 652 CD GLN A 44 6.045 -5.523 -2.967 1.00 0.00 C ATOM 653 OE1 GLN A 44 6.714 -6.198 -3.741 1.00 0.00 O ATOM 654 NE2 GLN A 44 6.048 -5.652 -1.629 1.00 0.00 N ATOM 0 H GLN A 44 0.873 -4.385 -3.531 1.00 0.00 H new ATOM 0 HA GLN A 44 3.074 -2.613 -2.683 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.770 -4.727 -1.802 1.00 0.00 H new ATOM 0 HB3 GLN A 44 3.296 -5.572 -3.262 1.00 0.00 H new ATOM 0 HG2 GLN A 44 5.063 -4.431 -4.551 1.00 0.00 H new ATOM 0 HG3 GLN A 44 5.485 -3.446 -3.165 1.00 0.00 H new ATOM 0 HE21 GLN A 44 5.459 -5.047 -1.057 1.00 0.00 H new ATOM 0 HE22 GLN A 44 6.640 -6.355 -1.186 1.00 0.00 H new ATOM 663 N MET A 45 3.085 -1.925 -4.945 1.00 0.00 N ATOM 664 CA MET A 45 2.068 -1.116 -5.592 1.00 0.00 C ATOM 665 C MET A 45 1.479 -1.860 -6.795 1.00 0.00 C ATOM 666 O MET A 45 2.184 -2.497 -7.568 1.00 0.00 O ATOM 667 CB MET A 45 2.683 0.218 -6.013 1.00 0.00 C ATOM 668 CG MET A 45 3.198 0.181 -7.451 1.00 0.00 C ATOM 669 SD MET A 45 1.894 0.649 -8.593 1.00 0.00 S ATOM 670 CE MET A 45 2.644 0.031 -10.108 1.00 0.00 C ATOM 0 H MET A 45 3.951 -1.446 -4.696 1.00 0.00 H new ATOM 0 HA MET A 45 1.253 -0.923 -4.894 1.00 0.00 H new ATOM 0 HB2 MET A 45 1.938 1.008 -5.915 1.00 0.00 H new ATOM 0 HB3 MET A 45 3.503 0.468 -5.340 1.00 0.00 H new ATOM 0 HG2 MET A 45 4.045 0.858 -7.558 1.00 0.00 H new ATOM 0 HG3 MET A 45 3.558 -0.820 -7.690 1.00 0.00 H new ATOM 0 HE1 MET A 45 2.316 0.640 -10.951 1.00 0.00 H new ATOM 0 HE2 MET A 45 3.730 0.082 -10.024 1.00 0.00 H new ATOM 0 HE3 MET A 45 2.341 -1.004 -10.268 1.00 0.00 H new ATOM 680 N PHE A 46 0.141 -1.735 -6.893 1.00 0.00 N ATOM 681 CA PHE A 46 -0.578 -2.791 -7.591 1.00 0.00 C ATOM 682 C PHE A 46 -0.160 -2.891 -9.072 1.00 0.00 C ATOM 683 O PHE A 46 -0.099 -3.963 -9.661 1.00 0.00 O ATOM 684 CB PHE A 46 -2.097 -2.616 -7.352 1.00 0.00 C ATOM 685 CG PHE A 46 -2.995 -3.060 -8.478 1.00 0.00 C ATOM 686 CD1 PHE A 46 -2.944 -4.412 -8.972 1.00 0.00 C ATOM 687 CD2 PHE A 46 -3.915 -2.125 -9.074 1.00 0.00 C ATOM 688 CE1 PHE A 46 -3.797 -4.825 -10.055 1.00 0.00 C ATOM 689 CE2 PHE A 46 -4.770 -2.533 -10.157 1.00 0.00 C ATOM 690 CZ PHE A 46 -4.709 -3.884 -10.648 1.00 0.00 C ATOM 0 H PHE A 46 -0.421 -0.968 -6.524 1.00 0.00 H new ATOM 0 HA PHE A 46 -0.306 -3.763 -7.181 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -2.370 -3.171 -6.454 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -2.295 -1.563 -7.149 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.261 -5.120 -8.527 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -3.963 -1.111 -8.705 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.752 -5.840 -10.422 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.456 -1.827 -10.600 1.00 0.00 H new ATOM 0 HZ PHE A 46 -5.348 -4.192 -11.462 1.00 0.00 H new ATOM 700 N CYS A 47 0.127 -1.704 -9.606 0.60 0.34 N ATOM 701 CA CYS A 47 -0.391 -1.360 -10.922 0.80 0.59 C ATOM 702 C CYS A 47 0.339 -2.157 -12.011 1.30 0.67 C ATOM 703 O CYS A 47 1.551 -2.078 -12.167 1.90 0.91 O ATOM 704 CB CYS A 47 -0.289 0.148 -11.175 0.60 0.04 C ATOM 705 SG CYS A 47 -1.895 0.970 -11.052 1.30 0.09 S ATOM 0 H CYS A 47 0.698 -0.986 -9.161 0.60 0.34 H new ATOM 0 HA CYS A 47 -1.447 -1.628 -10.956 0.80 0.59 H new ATOM 0 HB2 CYS A 47 0.400 0.590 -10.455 0.60 0.04 H new ATOM 0 HB3 CYS A 47 0.131 0.321 -12.166 0.60 0.04 H new ATOM 710 N ASN A 48 -0.480 -2.932 -12.751 1.70 0.68 N ATOM 711 CA ASN A 48 0.105 -4.104 -13.378 2.30 0.15 C ATOM 712 C ASN A 48 -0.767 -4.608 -14.535 1.90 0.99 C ATOM 713 O ASN A 48 -1.197 -5.755 -14.556 2.30 0.81 O ATOM 714 CB ASN A 48 0.265 -5.210 -12.334 3.00 0.40 C ATOM 715 CG ASN A 48 -1.109 -5.619 -11.795 3.70 0.96 C ATOM 716 OD1 ASN A 48 -2.133 -5.480 -12.453 4.40 0.38 O ATOM 717 ND2 ASN A 48 -1.055 -6.125 -10.551 4.10 0.67 N ATOM 0 H ASN A 48 -1.475 -2.775 -12.915 1.70 0.68 H new ATOM 0 HA ASN A 48 1.079 -3.829 -13.783 2.30 0.15 H new ATOM 0 HB2 ASN A 48 0.763 -6.072 -12.778 3.00 0.40 H new ATOM 0 HB3 ASN A 48 0.897 -4.863 -11.517 3.00 0.40 H new ATOM 723 N GLN A 49 -0.988 -3.696 -15.500 2.00 0.52 N ATOM 724 CA GLN A 49 -1.244 -4.206 -16.835 2.00 0.59 C ATOM 725 C GLN A 49 -1.340 -3.055 -17.841 1.80 0.11 C ATOM 726 O GLN A 49 -2.385 -2.441 -18.020 2.20 0.31 O ATOM 727 CB GLN A 49 -2.548 -5.004 -16.831 2.20 0.61 C ATOM 728 CG GLN A 49 -3.107 -5.194 -18.241 2.70 0.04 C ATOM 729 CD GLN A 49 -4.354 -6.080 -18.191 3.40 0.16 C ATOM 730 OE1 GLN A 49 -4.291 -7.272 -17.913 3.70 0.55 O ATOM 731 NE2 GLN A 49 -5.485 -5.412 -18.480 4.00 0.27 N ATOM 0 H GLN A 49 -0.994 -2.682 -15.387 2.00 0.52 H new ATOM 0 HA GLN A 49 -0.419 -4.854 -17.131 2.00 0.59 H new ATOM 0 HB2 GLN A 49 -2.375 -5.979 -16.375 2.20 0.61 H new ATOM 0 HB3 GLN A 49 -3.286 -4.490 -16.215 2.20 0.61 H new ATOM 0 HG2 GLN A 49 -3.355 -4.226 -18.677 2.70 0.04 H new ATOM 0 HG3 GLN A 49 -2.352 -5.649 -18.883 2.70 0.04 H new ATOM 0 HE21 GLN A 49 -5.447 -4.417 -18.701 4.00 0.27 H new ATOM 0 HE22 GLN A 49 -6.380 -5.900 -18.478 4.00 0.27 H new ATOM 740 N THR A 50 -0.185 -2.815 -18.492 1.70 0.28 N ATOM 741 CA THR A 50 0.730 -1.821 -17.960 1.80 0.04 C ATOM 742 C THR A 50 0.036 -0.456 -17.870 1.50 0.34 C ATOM 743 O THR A 50 0.387 0.500 -18.550 2.20 0.08 O ATOM 744 CB THR A 50 1.968 -1.734 -18.854 1.90 0.49 C ATOM 745 OG1 THR A 50 1.685 -0.925 -19.967 2.20 0.18 O ATOM 746 CG2 THR A 50 2.427 -3.113 -19.332 2.30 0.14 C ATOM 0 H THR A 50 0.116 -3.279 -19.349 1.70 0.28 H new ATOM 0 HA THR A 50 1.037 -2.116 -16.957 1.80 0.04 H new ATOM 0 HB THR A 50 2.775 -1.300 -18.263 1.90 0.49 H new ATOM 0 HG1 THR A 50 1.556 0.001 -19.674 2.20 0.18 H new ATOM 0 HG21 THR A 50 3.309 -3.004 -19.964 2.30 0.14 H new ATOM 0 HG22 THR A 50 2.672 -3.734 -18.470 2.30 0.14 H new ATOM 0 HG23 THR A 50 1.627 -3.585 -19.903 2.30 0.14 H new ATOM 754 N ALA A 51 -0.972 -0.449 -16.980 0.80 0.30 N ATOM 755 CA ALA A 51 -0.725 0.124 -15.672 0.60 0.51 C ATOM 756 C ALA A 51 -0.277 1.582 -15.782 0.60 0.98 C ATOM 757 O ALA A 51 -0.242 2.192 -16.843 1.10 0.12 O ATOM 758 CB ALA A 51 0.352 -0.678 -14.942 0.70 0.54 C ATOM 0 H ALA A 51 -1.911 -0.815 -17.140 0.80 0.30 H new ATOM 0 HA ALA A 51 -1.659 0.086 -15.111 0.60 0.51 H new ATOM 0 HB1 ALA A 51 0.530 -0.239 -13.960 0.70 0.54 H new ATOM 0 HB2 ALA A 51 0.020 -1.709 -14.823 0.70 0.54 H new ATOM 0 HB3 ALA A 51 1.275 -0.658 -15.521 0.70 0.54 H new ATOM 764 N CYS A 52 0.056 2.068 -14.574 0.70 0.27 N ATOM 765 CA CYS A 52 -0.337 3.408 -14.182 0.80 0.02 C ATOM 766 C CYS A 52 0.940 4.265 -14.106 0.80 0.59 C ATOM 767 O CYS A 52 1.967 3.847 -14.615 1.20 0.63 O ATOM 768 CB CYS A 52 -1.107 3.258 -12.877 0.90 0.08 C ATOM 769 SG CYS A 52 -2.157 1.781 -12.904 1.00 0.07 S ATOM 0 H CYS A 52 0.587 1.554 -13.871 0.70 0.27 H new ATOM 0 HA CYS A 52 -0.993 3.922 -14.884 0.80 0.02 H new ATOM 0 HB2 CYS A 52 -0.407 3.195 -12.044 0.90 0.08 H new ATOM 0 HB3 CYS A 52 -1.722 4.142 -12.711 0.90 0.08 H new ATOM 774 N PRO A 53 0.850 5.490 -13.526 0.60 0.92 N ATOM 775 CA PRO A 53 1.047 6.692 -14.312 0.70 0.78 C ATOM 776 C PRO A 53 2.483 7.200 -14.440 0.80 0.36 C ATOM 777 O PRO A 53 2.782 8.071 -15.247 1.60 0.16 O ATOM 778 CB PRO A 53 0.232 7.758 -13.576 0.90 0.47 C ATOM 779 CG PRO A 53 0.033 7.228 -12.145 0.90 0.25 C ATOM 780 CD PRO A 53 0.506 5.769 -12.138 0.80 0.10 C ATOM 0 HA PRO A 53 0.751 6.474 -15.338 0.70 0.78 H new ATOM 0 HB2 PRO A 53 0.756 8.714 -13.569 0.90 0.47 H new ATOM 0 HB3 PRO A 53 -0.727 7.924 -14.067 0.90 0.47 H new ATOM 0 HG2 PRO A 53 0.603 7.822 -11.431 0.90 0.25 H new ATOM 0 HG3 PRO A 53 -1.014 7.295 -11.851 0.90 0.25 H new ATOM 0 HD2 PRO A 53 1.365 5.634 -11.481 0.80 0.10 H new ATOM 0 HD3 PRO A 53 -0.277 5.100 -11.781 0.80 0.10 H new ATOM 788 N ALA A 54 3.343 6.611 -13.601 0.80 0.74 N ATOM 789 CA ALA A 54 4.313 7.472 -12.933 0.80 0.17 C ATOM 790 C ALA A 54 3.670 8.794 -12.474 0.90 0.45 C ATOM 791 O ALA A 54 2.467 8.892 -12.262 1.50 0.03 O ATOM 792 CB ALA A 54 5.473 7.770 -13.892 0.80 0.60 C ATOM 0 H ALA A 54 3.388 5.616 -13.381 0.80 0.74 H new ATOM 0 HA ALA A 54 4.681 6.951 -12.049 0.80 0.17 H new ATOM 0 HB1 ALA A 54 6.199 8.413 -13.395 0.80 0.60 H new ATOM 0 HB2 ALA A 54 5.954 6.836 -14.182 0.80 0.60 H new ATOM 0 HB3 ALA A 54 5.091 8.273 -14.780 0.80 0.60 H new ATOM 798 N ASP A 55 4.567 9.792 -12.335 1.00 0.89 N ATOM 799 CA ASP A 55 4.135 11.106 -11.903 1.20 0.54 C ATOM 800 C ASP A 55 3.070 10.966 -10.803 1.10 0.35 C ATOM 801 O ASP A 55 2.024 11.603 -10.801 1.50 0.77 O ATOM 802 CB ASP A 55 3.661 11.858 -13.147 1.40 0.76 C ATOM 803 CG ASP A 55 2.720 13.015 -12.806 2.10 0.63 C ATOM 804 OD1 ASP A 55 2.906 13.636 -11.760 2.80 0.35 O ATOM 805 OD2 ASP A 55 1.812 13.282 -13.591 2.60 0.63 O ATOM 0 H ASP A 55 5.567 9.703 -12.514 1.00 0.89 H new ATOM 0 HA ASP A 55 4.940 11.684 -11.450 1.20 0.54 H new ATOM 0 HB2 ASP A 55 4.526 12.244 -13.687 1.40 0.76 H new ATOM 0 HB3 ASP A 55 3.152 11.164 -13.816 1.40 0.76 H new ATOM 810 N CYS A 56 3.432 10.069 -9.869 0.90 0.27 N ATOM 811 CA CYS A 56 3.111 10.204 -8.476 0.80 0.13 C ATOM 812 C CYS A 56 3.122 11.674 -8.036 0.80 0.36 C ATOM 813 O CYS A 56 2.972 12.596 -8.829 1.10 0.64 O ATOM 814 CB CYS A 56 4.161 9.388 -7.720 0.90 0.32 C ATOM 815 SG CYS A 56 5.194 8.275 -8.720 1.30 0.91 S ATOM 0 H CYS A 56 3.963 9.225 -10.085 0.90 0.27 H new ATOM 0 HA CYS A 56 2.104 9.841 -8.268 0.80 0.13 H new ATOM 0 HB2 CYS A 56 4.817 10.080 -7.192 0.90 0.32 H new ATOM 0 HB3 CYS A 56 3.651 8.792 -6.963 0.90 0.32 H new ATOM 820 N ASP A 57 3.309 11.813 -6.709 0.80 0.86 N ATOM 821 CA ASP A 57 3.259 13.129 -6.098 1.00 0.02 C ATOM 822 C ASP A 57 3.886 14.174 -7.027 0.90 0.37 C ATOM 823 O ASP A 57 4.759 13.881 -7.836 1.00 0.63 O ATOM 824 CB ASP A 57 4.006 13.084 -4.764 1.10 0.65 C ATOM 825 CG ASP A 57 3.525 14.203 -3.840 1.60 0.57 C ATOM 826 OD1 ASP A 57 2.369 14.163 -3.422 2.00 0.24 O ATOM 827 OD2 ASP A 57 4.313 15.100 -3.545 2.20 0.68 O ATOM 0 H ASP A 57 3.491 11.044 -6.065 0.80 0.86 H new ATOM 0 HA ASP A 57 2.221 13.412 -5.925 1.00 0.02 H new ATOM 0 HB2 ASP A 57 3.849 12.117 -4.286 1.10 0.65 H new ATOM 0 HB3 ASP A 57 5.077 13.184 -4.937 1.10 0.65 H new ATOM 832 N PRO A 58 3.386 15.420 -6.860 1.00 0.69 N ATOM 833 CA PRO A 58 4.138 16.614 -7.204 1.20 0.26 C ATOM 834 C PRO A 58 5.471 16.695 -6.458 1.20 0.12 C ATOM 835 O PRO A 58 6.542 16.553 -7.035 1.50 0.35 O ATOM 836 CB PRO A 58 3.238 17.791 -6.812 1.40 0.82 C ATOM 837 CG PRO A 58 1.929 17.201 -6.268 1.50 0.09 C ATOM 838 CD PRO A 58 2.056 15.677 -6.333 1.30 0.12 C ATOM 0 HA PRO A 58 4.391 16.615 -8.264 1.20 0.26 H new ATOM 0 HB2 PRO A 58 3.723 18.411 -6.058 1.40 0.82 H new ATOM 0 HB3 PRO A 58 3.043 18.430 -7.673 1.40 0.82 H new ATOM 0 HG2 PRO A 58 1.756 17.529 -5.243 1.50 0.09 H new ATOM 0 HG3 PRO A 58 1.079 17.541 -6.859 1.50 0.09 H new ATOM 0 HD2 PRO A 58 1.932 15.230 -5.346 1.30 0.12 H new ATOM 0 HD3 PRO A 58 1.289 15.246 -6.977 1.30 0.12 H new ATOM 846 N ASN A 59 5.332 16.938 -5.143 1.10 0.19 N ATOM 847 CA ASN A 59 6.316 17.783 -4.502 1.30 0.75 C ATOM 848 C ASN A 59 7.686 17.128 -4.561 1.30 0.77 C ATOM 849 O ASN A 59 8.628 17.569 -5.208 1.70 0.30 O ATOM 850 CB ASN A 59 5.876 18.052 -3.063 1.50 0.73 C ATOM 851 CG ASN A 59 6.142 19.511 -2.691 1.90 0.62 C ATOM 852 OD1 ASN A 59 7.188 20.080 -2.979 2.70 0.22 O ATOM 853 ND2 ASN A 59 5.113 20.064 -2.028 2.00 0.84 N ATOM 0 H ASN A 59 4.589 16.579 -4.544 1.10 0.19 H new ATOM 0 HA ASN A 59 6.392 18.737 -5.024 1.30 0.75 H new ATOM 0 HB2 ASN A 59 4.815 17.829 -2.952 1.50 0.73 H new ATOM 0 HB3 ASN A 59 6.413 17.392 -2.382 1.50 0.73 H new ATOM 0 HD21 ASN A 59 5.167 21.035 -1.721 2.00 0.84 H new ATOM 0 HD22 ASN A 59 4.278 19.513 -1.831 2.00 0.84 H new ATOM 860 N THR A 60 7.670 16.034 -3.811 1.10 0.38 N ATOM 861 CA THR A 60 8.916 15.449 -3.324 1.20 0.28 C ATOM 862 C THR A 60 9.324 14.146 -4.038 0.90 0.58 C ATOM 863 O THR A 60 10.326 13.530 -3.699 1.10 0.30 O ATOM 864 CB THR A 60 8.882 15.217 -1.818 1.40 0.84 C ATOM 865 OG1 THR A 60 9.690 14.113 -1.496 2.10 0.83 O ATOM 866 CG2 THR A 60 7.465 14.963 -1.339 1.40 0.97 C ATOM 0 H THR A 60 6.824 15.539 -3.529 1.10 0.38 H new ATOM 0 HA THR A 60 9.677 16.193 -3.562 1.20 0.28 H new ATOM 0 HB THR A 60 9.258 16.112 -1.323 1.40 0.84 H new ATOM 0 HG1 THR A 60 10.445 14.067 -2.119 2.10 0.83 H new ATOM 0 HG21 THR A 60 7.469 14.801 -0.261 1.40 0.97 H new ATOM 0 HG22 THR A 60 6.841 15.826 -1.574 1.40 0.97 H new ATOM 0 HG23 THR A 60 7.065 14.080 -1.838 1.40 0.97 H new ATOM 874 N GLN A 61 8.512 13.776 -5.044 0.90 0.31 N ATOM 875 CA GLN A 61 7.910 12.450 -5.072 0.80 0.13 C ATOM 876 C GLN A 61 8.781 11.423 -4.333 0.90 0.15 C ATOM 877 O GLN A 61 9.369 10.530 -4.930 1.50 0.96 O ATOM 878 CB GLN A 61 7.710 12.020 -6.527 1.00 0.90 C ATOM 879 CG GLN A 61 9.029 11.648 -7.205 1.40 0.23 C ATOM 880 CD GLN A 61 9.050 12.185 -8.639 1.90 0.01 C ATOM 881 OE1 GLN A 61 9.865 13.025 -9.003 2.40 0.91 O ATOM 882 NE2 GLN A 61 8.101 11.640 -9.420 2.40 0.15 N ATOM 0 H GLN A 61 8.266 14.373 -5.833 0.90 0.31 H new ATOM 0 HA GLN A 61 6.948 12.494 -4.562 0.80 0.13 H new ATOM 0 HB2 GLN A 61 7.032 11.167 -6.562 1.00 0.90 H new ATOM 0 HB3 GLN A 61 7.234 12.829 -7.081 1.00 0.90 H new ATOM 0 HG2 GLN A 61 9.866 12.060 -6.641 1.40 0.23 H new ATOM 0 HG3 GLN A 61 9.151 10.565 -7.212 1.40 0.23 H new ATOM 0 HE21 GLN A 61 7.461 10.945 -9.035 2.40 0.15 H new ATOM 0 HE22 GLN A 61 8.021 11.922 -10.397 2.40 0.15 H new ATOM 891 N ALA A 62 8.827 11.616 -2.999 1.00 0.48 N ATOM 892 CA ALA A 62 8.986 10.476 -2.106 1.00 0.95 C ATOM 893 C ALA A 62 7.938 9.384 -2.369 0.90 0.64 C ATOM 894 O ALA A 62 7.166 9.019 -1.490 1.80 0.22 O ATOM 895 CB ALA A 62 8.845 10.956 -0.660 1.30 0.21 C ATOM 0 H ALA A 62 8.758 12.523 -2.538 1.00 0.48 H new ATOM 0 HA ALA A 62 9.971 10.046 -2.285 1.00 0.95 H new ATOM 0 HB1 ALA A 62 8.962 10.110 0.017 1.30 0.21 H new ATOM 0 HB2 ALA A 62 9.612 11.700 -0.447 1.30 0.21 H new ATOM 0 HB3 ALA A 62 7.860 11.400 -0.518 1.30 0.21 H new ATOM 901 N SER A 63 7.957 8.886 -3.619 0.60 0.36 N ATOM 902 CA SER A 63 6.703 8.471 -4.224 0.50 0.07 C ATOM 903 C SER A 63 6.975 7.891 -5.615 0.60 0.51 C ATOM 904 O SER A 63 6.700 8.513 -6.634 1.60 0.48 O ATOM 905 CB SER A 63 5.732 9.655 -4.347 0.60 0.38 C ATOM 906 OG SER A 63 5.952 10.637 -3.368 1.30 0.48 O ATOM 0 H SER A 63 8.789 8.769 -4.197 0.60 0.36 H new ATOM 0 HA SER A 63 6.247 7.714 -3.586 0.50 0.07 H new ATOM 0 HB2 SER A 63 5.834 10.103 -5.335 0.60 0.38 H new ATOM 0 HB3 SER A 63 4.708 9.290 -4.267 0.60 0.38 H new ATOM 0 HG SER A 63 5.103 10.862 -2.933 1.30 0.48 H new ATOM 912 N CYS A 64 7.531 6.665 -5.585 0.60 0.34 N ATOM 913 CA CYS A 64 6.777 5.551 -6.133 0.50 0.39 C ATOM 914 C CYS A 64 7.559 4.245 -5.951 0.50 0.96 C ATOM 915 O CYS A 64 8.783 4.219 -5.938 1.10 0.78 O ATOM 916 CB CYS A 64 6.495 5.796 -7.617 0.50 0.91 C ATOM 917 SG CYS A 64 4.830 6.441 -7.909 1.30 0.16 S ATOM 0 H CYS A 64 8.451 6.439 -5.206 0.60 0.34 H new ATOM 0 HA CYS A 64 5.829 5.467 -5.602 0.50 0.39 H new ATOM 0 HB2 CYS A 64 7.228 6.500 -8.011 0.50 0.91 H new ATOM 0 HB3 CYS A 64 6.621 4.863 -8.166 0.50 0.91 H new ATOM 922 N GLU A 65 6.760 3.168 -5.818 1.00 0.55 N ATOM 923 CA GLU A 65 6.989 2.241 -4.712 1.10 0.55 C ATOM 924 C GLU A 65 6.863 0.751 -5.093 1.00 0.55 C ATOM 925 O GLU A 65 6.829 -0.130 -4.243 1.10 0.86 O ATOM 926 CB GLU A 65 5.946 2.526 -3.646 1.30 0.12 C ATOM 927 CG GLU A 65 6.525 2.425 -2.237 1.50 0.91 C ATOM 928 CD GLU A 65 5.639 3.185 -1.249 1.90 0.08 C ATOM 929 OE1 GLU A 65 4.483 2.800 -1.081 2.40 0.61 O ATOM 930 OE2 GLU A 65 6.114 4.154 -0.659 1.90 0.98 O ATOM 0 H GLU A 65 5.985 2.931 -6.437 1.00 0.55 H new ATOM 0 HA GLU A 65 8.014 2.400 -4.378 1.10 0.55 H new ATOM 0 HB2 GLU A 65 5.535 3.524 -3.798 1.30 0.12 H new ATOM 0 HB3 GLU A 65 5.120 1.822 -3.750 1.30 0.12 H new ATOM 0 HG2 GLU A 65 6.600 1.379 -1.940 1.50 0.91 H new ATOM 0 HG3 GLU A 65 7.535 2.834 -2.220 1.50 0.91 H new ATOM 937 N CYS A 66 6.796 0.544 -6.412 1.00 0.38 N ATOM 938 CA CYS A 66 6.223 -0.628 -7.005 1.00 0.24 C ATOM 939 C CYS A 66 7.027 -1.870 -6.617 0.90 0.42 C ATOM 940 O CYS A 66 7.995 -1.800 -5.870 1.10 0.48 O ATOM 941 CB CYS A 66 6.251 -0.385 -8.513 1.20 0.39 C ATOM 942 SG CYS A 66 6.687 1.290 -9.070 1.70 0.56 S ATOM 0 H CYS A 66 7.151 1.212 -7.096 1.00 0.38 H new ATOM 0 HA CYS A 66 5.204 -0.806 -6.660 1.00 0.24 H new ATOM 0 HB2 CYS A 66 6.960 -1.085 -8.956 1.20 0.39 H new ATOM 0 HB3 CYS A 66 5.268 -0.630 -8.914 1.20 0.39 H new ATOM 947 N PRO A 67 6.566 -3.017 -7.164 0.80 0.82 N ATOM 948 CA PRO A 67 7.158 -4.307 -6.862 0.90 0.67 C ATOM 949 C PRO A 67 8.542 -4.427 -7.498 0.90 0.84 C ATOM 950 O PRO A 67 8.878 -3.720 -8.440 1.30 0.77 O ATOM 951 CB PRO A 67 6.217 -5.342 -7.483 0.90 0.15 C ATOM 952 CG PRO A 67 5.151 -4.568 -8.272 0.80 0.58 C ATOM 953 CD PRO A 67 5.432 -3.074 -8.073 0.80 0.01 C ATOM 0 HA PRO A 67 7.280 -4.447 -5.788 0.90 0.67 H new ATOM 0 HB2 PRO A 67 6.766 -6.018 -8.139 0.90 0.15 H new ATOM 0 HB3 PRO A 67 5.754 -5.955 -6.709 0.90 0.15 H new ATOM 0 HG2 PRO A 67 5.191 -4.829 -9.330 0.80 0.58 H new ATOM 0 HG3 PRO A 67 4.152 -4.822 -7.918 0.80 0.58 H new ATOM 0 HD2 PRO A 67 5.662 -2.587 -9.021 0.80 0.01 H new ATOM 0 HD3 PRO A 67 4.565 -2.563 -7.654 0.80 0.01 H new ATOM 961 N GLU A 68 9.310 -5.375 -6.928 1.20 0.23 N ATOM 962 CA GLU A 68 10.669 -5.107 -6.473 1.20 0.62 C ATOM 963 C GLU A 68 10.962 -3.601 -6.387 1.10 0.08 C ATOM 964 O GLU A 68 10.075 -2.785 -6.167 1.20 0.80 O ATOM 965 CB GLU A 68 11.653 -5.806 -7.412 1.50 0.98 C ATOM 966 CG GLU A 68 11.442 -7.319 -7.423 2.10 0.37 C ATOM 967 CD GLU A 68 12.333 -7.975 -6.366 2.80 0.88 C ATOM 968 OE1 GLU A 68 13.549 -7.806 -6.436 3.30 0.98 O ATOM 969 OE2 GLU A 68 11.800 -8.647 -5.484 3.40 0.49 O ATOM 0 H GLU A 68 9.001 -6.335 -6.775 1.20 0.23 H new ATOM 0 HA GLU A 68 10.783 -5.501 -5.463 1.20 0.62 H new ATOM 0 HB2 GLU A 68 11.534 -5.414 -8.422 1.50 0.98 H new ATOM 0 HB3 GLU A 68 12.674 -5.583 -7.102 1.50 0.98 H new ATOM 0 HG2 GLU A 68 10.396 -7.551 -7.224 2.10 0.37 H new ATOM 0 HG3 GLU A 68 11.676 -7.721 -8.409 2.10 0.37 H new ATOM 976 N GLY A 69 12.258 -3.294 -6.571 1.20 0.53 N ATOM 977 CA GLY A 69 12.596 -2.417 -7.675 1.50 0.14 C ATOM 978 C GLY A 69 12.468 -3.170 -9.000 1.20 0.71 C ATOM 979 O GLY A 69 13.449 -3.607 -9.589 1.40 0.85 O ATOM 0 H GLY A 69 13.038 -3.623 -6.001 1.20 0.53 H new ATOM 0 HA2 GLY A 69 11.937 -1.549 -7.676 1.50 0.14 H new ATOM 0 HA3 GLY A 69 13.613 -2.044 -7.556 1.50 0.14 H new ATOM 983 N TYR A 70 11.186 -3.288 -9.406 0.90 0.40 N ATOM 984 CA TYR A 70 10.843 -3.869 -10.698 0.80 0.02 C ATOM 985 C TYR A 70 12.013 -3.786 -11.691 0.80 0.39 C ATOM 986 O TYR A 70 12.892 -4.639 -11.712 1.10 0.70 O ATOM 987 CB TYR A 70 9.601 -3.174 -11.266 0.60 0.59 C ATOM 988 CG TYR A 70 9.076 -3.903 -12.468 0.70 0.70 C ATOM 989 CD1 TYR A 70 8.788 -5.312 -12.392 1.50 0.69 C ATOM 990 CD2 TYR A 70 8.861 -3.201 -13.707 1.30 0.26 C ATOM 991 CE1 TYR A 70 8.289 -6.015 -13.544 1.70 0.36 C ATOM 992 CE2 TYR A 70 8.361 -3.901 -14.861 1.40 0.00 C ATOM 993 CZ TYR A 70 8.076 -5.308 -14.778 1.10 0.63 C ATOM 994 OH TYR A 70 7.597 -5.981 -15.884 1.30 0.94 O ATOM 0 H TYR A 70 10.384 -2.987 -8.853 0.90 0.40 H new ATOM 0 HA TYR A 70 10.626 -4.926 -10.546 0.80 0.02 H new ATOM 0 HB2 TYR A 70 8.827 -3.124 -10.501 0.60 0.59 H new ATOM 0 HB3 TYR A 70 9.847 -2.148 -11.538 0.60 0.59 H new ATOM 0 HD1 TYR A 70 8.947 -5.844 -11.466 1.50 0.69 H new ATOM 0 HD2 TYR A 70 9.076 -2.145 -13.771 1.30 0.26 H new ATOM 0 HE1 TYR A 70 8.075 -7.072 -13.482 1.70 0.36 H new ATOM 0 HE2 TYR A 70 8.200 -3.370 -15.788 1.40 0.00 H new ATOM 0 HH TYR A 70 7.509 -5.357 -16.634 1.30 0.94 H new ATOM 1004 N ILE A 71 11.969 -2.715 -12.504 0.90 0.11 N ATOM 1005 CA ILE A 71 13.013 -1.717 -12.387 1.00 0.57 C ATOM 1006 C ILE A 71 12.470 -0.355 -12.823 0.90 0.28 C ATOM 1007 O ILE A 71 12.006 -0.179 -13.943 0.90 0.57 O ATOM 1008 CB ILE A 71 14.196 -2.124 -13.265 1.20 0.59 C ATOM 1009 CG1 ILE A 71 15.515 -1.618 -12.680 1.40 0.18 C ATOM 1010 CG2 ILE A 71 14.012 -1.636 -14.704 1.80 0.47 C ATOM 1011 CD1 ILE A 71 16.713 -2.012 -13.545 1.80 0.87 C ATOM 0 H ILE A 71 11.256 -2.534 -13.210 0.90 0.11 H new ATOM 0 HA ILE A 71 13.345 -1.646 -11.351 1.00 0.57 H new ATOM 0 HB ILE A 71 14.234 -3.213 -13.285 1.20 0.59 H new ATOM 0 HG12 ILE A 71 15.477 -0.533 -12.585 1.40 0.18 H new ATOM 0 HG13 ILE A 71 15.645 -2.021 -11.676 1.40 0.18 H new ATOM 0 HG21 ILE A 71 14.869 -1.941 -15.304 1.80 0.47 H new ATOM 0 HG22 ILE A 71 13.104 -2.070 -15.122 1.80 0.47 H new ATOM 0 HG23 ILE A 71 13.932 -0.549 -14.712 1.80 0.47 H new ATOM 0 HD11 ILE A 71 17.629 -1.632 -13.092 1.80 0.87 H new ATOM 0 HD12 ILE A 71 16.768 -3.098 -13.618 1.80 0.87 H new ATOM 0 HD13 ILE A 71 16.597 -1.587 -14.542 1.80 0.87 H new ATOM 1023 N LEU A 72 12.571 0.579 -11.857 0.80 0.65 N ATOM 1024 CA LEU A 72 11.753 1.780 -11.902 0.80 0.26 C ATOM 1025 C LEU A 72 11.583 2.264 -13.343 0.80 0.77 C ATOM 1026 O LEU A 72 12.535 2.632 -14.020 0.90 0.79 O ATOM 1027 CB LEU A 72 12.447 2.877 -11.088 0.80 0.93 C ATOM 1028 CG LEU A 72 11.527 3.966 -10.556 0.70 0.12 C ATOM 1029 CD1 LEU A 72 11.842 5.279 -11.263 0.60 0.69 C ATOM 1030 CD2 LEU A 72 10.063 3.597 -10.732 0.70 0.97 C ATOM 0 H LEU A 72 13.201 0.517 -11.057 0.80 0.65 H new ATOM 0 HA LEU A 72 10.770 1.556 -11.489 0.80 0.26 H new ATOM 0 HB2 LEU A 72 12.960 2.413 -10.246 0.80 0.93 H new ATOM 0 HB3 LEU A 72 13.212 3.341 -11.711 0.80 0.93 H new ATOM 0 HG LEU A 72 11.702 4.078 -9.486 0.70 0.12 H new ATOM 0 HD11 LEU A 72 11.185 6.062 -10.885 0.60 0.69 H new ATOM 0 HD12 LEU A 72 12.880 5.554 -11.075 0.60 0.69 H new ATOM 0 HD13 LEU A 72 11.686 5.161 -12.335 0.60 0.69 H new ATOM 0 HD21 LEU A 72 9.436 4.398 -10.341 0.70 0.97 H new ATOM 0 HD22 LEU A 72 9.849 3.453 -11.791 0.70 0.97 H new ATOM 0 HD23 LEU A 72 9.853 2.675 -10.191 0.70 0.97 H new ATOM 1042 N ASP A 73 10.305 2.235 -13.757 0.90 0.14 N ATOM 1043 CA ASP A 73 10.042 1.955 -15.153 1.00 0.97 C ATOM 1044 C ASP A 73 8.892 2.835 -15.638 1.20 0.77 C ATOM 1045 O ASP A 73 8.417 3.710 -14.925 1.70 0.24 O ATOM 1046 CB ASP A 73 9.678 0.480 -15.311 1.50 0.54 C ATOM 1047 CG ASP A 73 10.469 -0.131 -16.468 2.00 0.77 C ATOM 1048 OD1 ASP A 73 11.690 -0.231 -16.356 2.30 0.63 O ATOM 1049 OD2 ASP A 73 9.856 -0.500 -17.468 2.80 0.77 O ATOM 0 H ASP A 73 9.486 2.394 -13.171 0.90 0.14 H new ATOM 0 HA ASP A 73 10.929 2.170 -15.748 1.00 0.97 H new ATOM 0 HB2 ASP A 73 9.894 -0.058 -14.388 1.50 0.54 H new ATOM 0 HB3 ASP A 73 8.609 0.378 -15.496 1.50 0.54 H new ATOM 1054 N ASP A 74 8.481 2.526 -16.884 1.30 0.98 N ATOM 1055 CA ASP A 74 8.337 3.567 -17.889 1.80 0.55 C ATOM 1056 C ASP A 74 7.806 4.858 -17.261 1.40 0.07 C ATOM 1057 O ASP A 74 6.632 5.192 -17.364 1.80 0.78 O ATOM 1058 CB ASP A 74 7.376 3.101 -18.984 2.60 0.89 C ATOM 1059 CG ASP A 74 7.976 1.920 -19.749 3.20 0.45 C ATOM 1060 OD1 ASP A 74 8.284 0.908 -19.121 3.70 0.90 O ATOM 1061 OD2 ASP A 74 8.128 2.025 -20.965 3.60 0.18 O ATOM 0 H ASP A 74 8.251 1.584 -17.202 1.30 0.98 H new ATOM 0 HA ASP A 74 9.318 3.765 -18.321 1.80 0.55 H new ATOM 0 HB2 ASP A 74 6.423 2.810 -18.542 2.60 0.89 H new ATOM 0 HB3 ASP A 74 7.171 3.922 -19.671 2.60 0.89 H new ATOM 1066 N GLY A 75 8.752 5.552 -16.608 1.00 0.84 N ATOM 1067 CA GLY A 75 8.544 6.975 -16.386 1.10 0.93 C ATOM 1068 C GLY A 75 9.063 7.426 -15.023 1.10 0.24 C ATOM 1069 O GLY A 75 9.743 8.431 -14.853 1.40 0.38 O ATOM 0 H GLY A 75 9.624 5.168 -16.244 1.00 0.84 H new ATOM 0 HA2 GLY A 75 9.047 7.541 -17.170 1.10 0.93 H new ATOM 0 HA3 GLY A 75 7.480 7.201 -16.461 1.10 0.93 H new ATOM 1073 N PHE A 76 8.660 6.567 -14.094 0.90 0.60 N ATOM 1074 CA PHE A 76 9.085 6.622 -12.703 0.90 0.04 C ATOM 1075 C PHE A 76 8.113 5.828 -11.805 0.80 0.34 C ATOM 1076 O PHE A 76 7.874 6.169 -10.654 0.80 0.53 O ATOM 1077 CB PHE A 76 9.163 8.080 -12.243 1.00 0.82 C ATOM 1078 CG PHE A 76 10.582 8.518 -12.026 1.20 0.48 C ATOM 1079 CD1 PHE A 76 11.617 8.108 -12.940 1.80 0.77 C ATOM 1080 CD2 PHE A 76 10.921 9.346 -10.897 2.00 0.32 C ATOM 1081 CE1 PHE A 76 12.980 8.517 -12.726 2.50 0.62 C ATOM 1082 CE2 PHE A 76 12.283 9.756 -10.680 2.70 0.42 C ATOM 1083 CZ PHE A 76 13.312 9.340 -11.595 2.80 0.26 C ATOM 0 H PHE A 76 8.017 5.800 -14.291 0.90 0.60 H new ATOM 0 HA PHE A 76 10.073 6.168 -12.620 0.90 0.04 H new ATOM 0 HB2 PHE A 76 8.694 8.722 -12.988 1.00 0.82 H new ATOM 0 HB3 PHE A 76 8.599 8.200 -11.318 1.00 0.82 H new ATOM 0 HD1 PHE A 76 11.369 7.490 -13.790 1.80 0.77 H new ATOM 0 HD2 PHE A 76 10.149 9.661 -10.210 2.00 0.32 H new ATOM 0 HE1 PHE A 76 13.752 8.206 -13.414 2.50 0.62 H new ATOM 0 HE2 PHE A 76 12.532 10.375 -9.831 2.70 0.42 H new ATOM 0 HZ PHE A 76 14.335 9.646 -11.432 2.80 0.26 H new ATOM 1093 N ILE A 77 7.577 4.754 -12.418 0.80 0.08 N ATOM 1094 CA ILE A 77 6.134 4.733 -12.528 0.80 0.07 C ATOM 1095 C ILE A 77 5.532 4.519 -11.139 0.70 0.03 C ATOM 1096 O ILE A 77 6.234 4.195 -10.190 0.80 0.75 O ATOM 1097 CB ILE A 77 5.782 3.637 -13.518 0.90 0.43 C ATOM 1098 CG1 ILE A 77 4.322 3.583 -13.910 1.10 0.10 C ATOM 1099 CG2 ILE A 77 6.204 2.315 -12.950 0.90 0.48 C ATOM 1100 CD1 ILE A 77 4.031 2.395 -14.828 1.20 0.24 C ATOM 0 H ILE A 77 8.083 3.960 -12.810 0.80 0.08 H new ATOM 0 HA ILE A 77 5.722 5.672 -12.897 0.80 0.07 H new ATOM 0 HB ILE A 77 6.320 3.870 -14.437 0.90 0.43 H new ATOM 0 HG12 ILE A 77 3.706 3.511 -13.014 1.10 0.10 H new ATOM 0 HG13 ILE A 77 4.045 4.509 -14.413 1.10 0.10 H new ATOM 0 HG21 ILE A 77 5.955 1.521 -13.654 0.90 0.48 H new ATOM 0 HG22 ILE A 77 7.280 2.321 -12.775 0.90 0.48 H new ATOM 0 HG23 ILE A 77 5.684 2.141 -12.008 0.90 0.48 H new ATOM 0 HD11 ILE A 77 2.973 2.388 -15.089 1.20 0.24 H new ATOM 0 HD12 ILE A 77 4.628 2.482 -15.736 1.20 0.24 H new ATOM 0 HD13 ILE A 77 4.284 1.468 -14.314 1.20 0.24 H new ATOM 1112 N CYS A 78 4.202 4.723 -11.082 0.50 0.53 N ATOM 1113 CA CYS A 78 3.361 3.909 -10.214 0.50 0.70 C ATOM 1114 C CYS A 78 2.490 4.810 -9.339 0.70 0.87 C ATOM 1115 O CYS A 78 2.338 6.001 -9.583 1.70 0.17 O ATOM 1116 CB CYS A 78 4.184 2.968 -9.331 0.40 0.83 C ATOM 1117 SG CYS A 78 5.142 1.780 -10.305 1.00 0.95 S ATOM 0 H CYS A 78 3.704 5.433 -11.619 0.50 0.53 H new ATOM 0 HA CYS A 78 2.731 3.292 -10.854 0.50 0.70 H new ATOM 0 HB2 CYS A 78 4.860 3.555 -8.709 0.40 0.83 H new ATOM 0 HB3 CYS A 78 3.518 2.429 -8.657 0.40 0.83 H new ATOM 1122 N THR A 79 1.929 4.153 -8.303 0.70 0.31 N ATOM 1123 CA THR A 79 0.494 3.884 -8.242 0.70 0.37 C ATOM 1124 C THR A 79 -0.280 4.587 -9.365 0.90 0.52 C ATOM 1125 O THR A 79 -0.038 5.743 -9.689 1.50 0.59 O ATOM 1126 CB THR A 79 -0.061 4.341 -6.892 0.90 0.35 C ATOM 1127 OG1 THR A 79 -1.425 4.648 -7.031 1.70 0.18 O ATOM 1128 CG2 THR A 79 0.674 5.568 -6.350 1.60 0.95 C ATOM 0 H THR A 79 2.455 3.803 -7.502 0.70 0.31 H new ATOM 0 HA THR A 79 0.363 2.809 -8.367 0.70 0.37 H new ATOM 0 HB THR A 79 0.083 3.525 -6.183 0.90 0.35 H new ATOM 0 HG1 THR A 79 -1.523 5.579 -7.322 1.70 0.18 H new ATOM 0 HG21 THR A 79 0.244 5.855 -5.390 1.60 0.95 H new ATOM 0 HG22 THR A 79 1.730 5.331 -6.219 1.60 0.95 H new ATOM 0 HG23 THR A 79 0.572 6.394 -7.054 1.60 0.95 H new ATOM 1136 N ASP A 80 -1.227 3.810 -9.920 0.80 0.39 N ATOM 1137 CA ASP A 80 -2.607 4.226 -9.768 1.20 0.40 C ATOM 1138 C ASP A 80 -3.544 3.103 -10.237 1.10 0.80 C ATOM 1139 O ASP A 80 -3.753 2.115 -9.543 1.90 0.49 O ATOM 1140 CB ASP A 80 -2.836 5.531 -10.537 1.70 0.67 C ATOM 1141 CG ASP A 80 -2.536 6.726 -9.631 2.40 0.16 C ATOM 1142 OD1 ASP A 80 -2.054 6.514 -8.520 2.90 0.82 O ATOM 1143 OD2 ASP A 80 -2.791 7.855 -10.047 2.90 0.23 O ATOM 0 H ASP A 80 -1.068 2.948 -10.442 0.80 0.39 H new ATOM 0 HA ASP A 80 -2.829 4.417 -8.718 1.20 0.40 H new ATOM 0 HB2 ASP A 80 -2.196 5.562 -11.418 1.70 0.67 H new ATOM 0 HB3 ASP A 80 -3.866 5.580 -10.890 1.70 0.67 H new ATOM 1148 N ILE A 81 -4.089 3.315 -11.456 1.00 0.77 N ATOM 1149 CA ILE A 81 -5.389 3.956 -11.626 1.30 0.03 C ATOM 1150 C ILE A 81 -6.052 4.291 -10.287 1.60 0.84 C ATOM 1151 O ILE A 81 -6.491 3.411 -9.560 2.40 0.29 O ATOM 1152 CB ILE A 81 -6.307 3.027 -12.418 1.70 0.51 C ATOM 1153 CG1 ILE A 81 -7.585 3.754 -12.834 2.50 0.33 C ATOM 1154 CG2 ILE A 81 -6.634 1.767 -11.615 1.90 0.73 C ATOM 1155 CD1 ILE A 81 -8.351 2.994 -13.918 3.00 0.54 C ATOM 0 H ILE A 81 -3.639 3.047 -12.331 1.00 0.77 H new ATOM 0 HA ILE A 81 -5.227 4.892 -12.160 1.30 0.03 H new ATOM 0 HB ILE A 81 -5.780 2.722 -13.322 1.70 0.51 H new ATOM 0 HG12 ILE A 81 -8.226 3.887 -11.963 2.50 0.33 H new ATOM 0 HG13 ILE A 81 -7.333 4.750 -13.199 2.50 0.33 H new ATOM 0 HG21 ILE A 81 -7.289 1.122 -12.201 1.90 0.73 H new ATOM 0 HG22 ILE A 81 -5.712 1.234 -11.383 1.90 0.73 H new ATOM 0 HG23 ILE A 81 -7.134 2.046 -10.688 1.90 0.73 H new ATOM 0 HD11 ILE A 81 -9.252 3.547 -14.183 3.00 0.54 H new ATOM 0 HD12 ILE A 81 -7.720 2.884 -14.800 3.00 0.54 H new ATOM 0 HD13 ILE A 81 -8.627 2.008 -13.545 3.00 0.54 H new ATOM 1167 N ASP A 82 -6.090 5.609 -10.019 1.90 0.24 N ATOM 1168 CA ASP A 82 -7.384 6.225 -9.809 2.60 0.28 C ATOM 1169 C ASP A 82 -7.407 7.612 -10.454 2.70 0.40 C ATOM 1170 O ASP A 82 -7.246 8.634 -9.798 3.30 0.85 O ATOM 1171 CB ASP A 82 -7.670 6.332 -8.311 3.50 0.13 C ATOM 1172 CG ASP A 82 -9.179 6.442 -8.076 3.90 0.76 C ATOM 1173 OD1 ASP A 82 -9.935 6.259 -9.029 4.50 0.28 O ATOM 1174 OD2 ASP A 82 -9.578 6.709 -6.944 4.20 0.59 O ATOM 0 H ASP A 82 -5.282 6.227 -9.948 1.90 0.24 H new ATOM 0 HA ASP A 82 -8.156 5.609 -10.271 2.60 0.28 H new ATOM 0 HB2 ASP A 82 -7.275 5.458 -7.793 3.50 0.13 H new ATOM 0 HB3 ASP A 82 -7.164 7.204 -7.896 3.50 0.13 H new ATOM 1179 N GLU A 83 -7.617 7.569 -11.781 1.00 0.00 N ATOM 1180 CA GLU A 83 -7.606 8.814 -12.522 1.00 0.00 C ATOM 1181 C GLU A 83 -8.846 9.638 -12.166 1.00 0.00 C ATOM 1182 O GLU A 83 -9.642 9.178 -11.349 1.00 0.00 O ATOM 1183 CB GLU A 83 -7.586 8.517 -14.021 1.00 0.00 C ATOM 1184 CG GLU A 83 -6.409 7.623 -14.412 1.00 0.00 C ATOM 1185 CD GLU A 83 -5.367 8.443 -15.175 1.00 0.00 C ATOM 1186 OE1 GLU A 83 -4.821 9.381 -14.597 1.00 0.00 O ATOM 1187 OE2 GLU A 83 -5.114 8.134 -16.338 1.00 0.00 O ATOM 1188 OXT GLU A 83 -9.001 10.729 -12.712 1.00 0.00 O ATOM 0 H GLU A 83 -7.787 6.725 -12.328 1.00 0.00 H new ATOM 0 HA GLU A 83 -6.715 9.385 -12.260 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -8.520 8.033 -14.307 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -7.530 9.454 -14.575 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -5.960 7.187 -13.520 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -6.758 6.796 -15.030 1.00 0.00 H new TER 1195 GLU A 83 HETATM 1196 C1 NAG A 121 -14.498 -0.629 12.832 1.00 0.00 C HETATM 1197 C2 NAG A 121 -15.819 -0.509 12.078 1.00 0.00 C HETATM 1198 C3 NAG A 121 -16.562 0.770 12.451 1.00 0.00 C HETATM 1199 C4 NAG A 121 -16.290 1.154 13.904 1.00 0.00 C HETATM 1200 C5 NAG A 121 -14.794 1.299 14.196 1.00 0.00 C HETATM 1201 C6 NAG A 121 -14.427 0.744 15.573 1.00 0.00 C HETATM 1202 C7 NAG A 121 -15.803 -1.651 9.968 1.00 0.00 C HETATM 1203 C8 NAG A 121 -14.565 -2.539 9.830 1.00 0.00 C HETATM 1204 N2 NAG A 121 -15.563 -0.518 10.651 1.00 0.00 N HETATM 1205 O3 NAG A 121 -17.942 0.584 12.262 1.00 0.00 O HETATM 1206 O4 NAG A 121 -16.940 2.366 14.192 1.00 0.00 O HETATM 1207 O5 NAG A 121 -14.027 0.647 13.206 1.00 0.00 O HETATM 1208 O6 NAG A 121 -13.245 -0.012 15.500 1.00 0.00 O HETATM 1209 O7 NAG A 121 -16.885 -1.970 9.490 1.00 0.00 O HETATM 0 HO6 NAG A 121 -12.802 0.155 14.642 1.00 0.00 H new HETATM 0 HO4 NAG A 121 -16.769 2.615 15.124 1.00 0.00 H new HETATM 0 HO3 NAG A 121 -18.438 1.164 12.877 1.00 0.00 H new HETATM 0 HN2 NAG A 121 -15.210 0.314 10.177 1.00 0.00 H new HETATM 0 H83 NAG A 121 -13.783 -1.994 9.302 1.00 0.00 H new HETATM 0 H82 NAG A 121 -14.206 -2.819 10.820 1.00 0.00 H new HETATM 0 H81 NAG A 121 -14.823 -3.438 9.270 1.00 0.00 H new HETATM 0 H62 NAG A 121 -14.298 1.564 16.279 1.00 0.00 H new HETATM 0 H61 NAG A 121 -15.240 0.123 15.950 1.00 0.00 H new HETATM 0 H5 NAG A 121 -14.569 2.366 14.186 1.00 0.00 H new HETATM 0 H4 NAG A 121 -16.672 0.352 14.535 1.00 0.00 H new HETATM 0 H3 NAG A 121 -16.207 1.576 11.809 1.00 0.00 H new HETATM 0 H2 NAG A 121 -16.444 -1.358 12.355 1.00 0.00 H new HETATM 1224 C1 NAG A 148 -0.498 -7.446 -10.354 1.00 0.00 C HETATM 1225 C2 NAG A 148 -0.950 -7.991 -9.001 1.00 0.00 C HETATM 1226 C3 NAG A 148 -0.500 -9.435 -8.797 1.00 0.00 C HETATM 1227 C4 NAG A 148 -0.766 -10.280 -10.044 1.00 0.00 C HETATM 1228 C5 NAG A 148 -0.321 -9.568 -11.323 1.00 0.00 C HETATM 1229 C6 NAG A 148 -0.706 -10.357 -12.575 1.00 0.00 C HETATM 1230 C7 NAG A 148 -1.111 -7.069 -6.790 1.00 0.00 C HETATM 1231 C8 NAG A 148 -0.992 -5.695 -6.126 1.00 0.00 C HETATM 1232 N2 NAG A 148 -0.414 -7.160 -7.939 1.00 0.00 N HETATM 1233 O3 NAG A 148 -1.178 -9.988 -7.697 1.00 0.00 O HETATM 1234 O4 NAG A 148 -0.090 -11.507 -9.931 1.00 0.00 O HETATM 1235 O5 NAG A 148 -0.927 -8.300 -11.386 1.00 0.00 O HETATM 1236 O6 NAG A 148 -1.654 -9.648 -13.333 1.00 0.00 O HETATM 1237 O7 NAG A 148 -1.787 -7.967 -6.306 1.00 0.00 O HETATM 0 HO6 NAG A 148 -1.805 -8.769 -12.928 1.00 0.00 H new HETATM 0 HO4 NAG A 148 -0.660 -12.227 -10.272 1.00 0.00 H new HETATM 0 HO3 NAG A 148 -1.784 -9.319 -7.316 1.00 0.00 H new HETATM 0 HN2 NAG A 148 0.466 -6.659 -8.059 1.00 0.00 H new HETATM 0 H83 NAG A 148 0.054 -5.492 -5.896 1.00 0.00 H new HETATM 0 H82 NAG A 148 -1.370 -4.929 -6.804 1.00 0.00 H new HETATM 0 H81 NAG A 148 -1.575 -5.684 -5.205 1.00 0.00 H new HETATM 0 H62 NAG A 148 0.181 -10.548 -13.179 1.00 0.00 H new HETATM 0 H61 NAG A 148 -1.112 -11.327 -12.290 1.00 0.00 H new HETATM 0 H5 NAG A 148 0.765 -9.479 -11.292 1.00 0.00 H new HETATM 0 H4 NAG A 148 -1.841 -10.445 -10.112 1.00 0.00 H new HETATM 0 H3 NAG A 148 0.574 -9.435 -8.609 1.00 0.00 H new HETATM 0 H2 NAG A 148 -2.040 -7.972 -8.978 1.00 0.00 H new