USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 503 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 15 ASN : amide:sc= 0.128 K(o=-17,f=-18) USER MOD Set 1.2: A 16 CYS SG : rot -73:sc= -6.79! USER MOD Set 1.3: A 34 CYS SG : rot -125:sc= -2.64! USER MOD Set 1.4: A 37 CYS SG : rot 78:sc= -7.99! USER MOD Set 2.1: A 21 THR OG1 : rot 76:sc= 0.622 USER MOD Set 2.2: A 35 ASN : amide:sc= 0.4 K(o=1,f=-2.8!) USER MOD Set 3.1: A 1 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.0124 X(o=-0.012,f=-0.33) USER MOD Single : A 4 SER OG : rot -38:sc= 0.142 USER MOD Single : A 6 SER OG : rot -56:sc= 0.401 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 42:sc= 0.413 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0235 USER MOD Single : A 27 ASN : amide:sc= -1.56! C(o=-1.6!,f=-12!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl -150:sc= -0.124 (180deg=-0.169) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 MET CE :methyl -168:sc=-0.000206 (180deg=-0.154) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -0.689 K(o=-0.69,f=-0.063) USER MOD Single : A 59 THR OG1 : rot 47:sc= 0.322 USER MOD Single : A 61 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0212) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -41.024 10.624 4.610 1.00 0.34 N ATOM 2 CA SER A 1 -39.786 11.358 4.286 1.00 14.00 C ATOM 3 C SER A 1 -38.595 10.630 4.921 1.00 50.30 C ATOM 4 O SER A 1 -38.536 10.475 6.148 1.00 54.40 O ATOM 5 CB SER A 1 -39.876 12.822 4.779 1.00 41.41 C ATOM 6 OG SER A 1 -38.737 13.579 4.383 1.00 42.12 O ATOM 0 H1 SER A 1 -41.838 11.111 4.183 1.00 0.34 H new ATOM 0 H2 SER A 1 -40.963 9.657 4.233 1.00 0.34 H new ATOM 0 H3 SER A 1 -41.145 10.587 5.642 1.00 0.34 H new ATOM 0 HA SER A 1 -39.649 11.388 3.205 1.00 14.00 H new ATOM 0 HB2 SER A 1 -40.778 13.286 4.381 1.00 41.41 H new ATOM 0 HB3 SER A 1 -39.963 12.836 5.865 1.00 41.41 H new ATOM 0 HG SER A 1 -38.826 14.499 4.709 1.00 42.12 H new ATOM 14 N HIS A 2 -37.662 10.168 4.073 1.00 3.54 N ATOM 15 CA HIS A 2 -36.498 9.386 4.495 1.00 74.24 C ATOM 16 C HIS A 2 -35.239 10.256 4.399 1.00 53.50 C ATOM 17 O HIS A 2 -34.764 10.551 3.292 1.00 50.02 O ATOM 18 CB HIS A 2 -36.371 8.116 3.607 1.00 64.33 C ATOM 19 CG HIS A 2 -37.625 7.254 3.584 1.00 13.13 C ATOM 20 ND1 HIS A 2 -38.715 7.593 2.807 1.00 73.13 N ATOM 21 CD2 HIS A 2 -37.922 6.113 4.268 1.00 63.00 C ATOM 22 CE1 HIS A 2 -39.633 6.668 3.034 1.00 74.13 C ATOM 23 NE2 HIS A 2 -39.199 5.754 3.908 1.00 64.35 N ATOM 0 H HIS A 2 -37.699 10.331 3.067 1.00 3.54 H new ATOM 0 HA HIS A 2 -36.619 9.066 5.530 1.00 74.24 H new ATOM 0 HB2 HIS A 2 -36.131 8.419 2.588 1.00 64.33 H new ATOM 0 HB3 HIS A 2 -35.535 7.515 3.966 1.00 64.33 H new ATOM 0 HD2 HIS A 2 -37.278 5.591 4.960 1.00 63.00 H new ATOM 0 HE1 HIS A 2 -40.609 6.653 2.572 1.00 74.13 H new ATOM 0 HE2 HIS A 2 -39.718 4.943 4.244 1.00 64.35 H new ATOM 31 N MET A 3 -34.731 10.700 5.563 1.00 35.14 N ATOM 32 CA MET A 3 -33.495 11.486 5.641 1.00 21.44 C ATOM 33 C MET A 3 -32.283 10.548 5.469 1.00 14.13 C ATOM 34 O MET A 3 -31.686 10.077 6.444 1.00 14.44 O ATOM 35 CB MET A 3 -33.407 12.288 6.974 1.00 1.42 C ATOM 36 CG MET A 3 -34.510 13.343 7.159 1.00 63.03 C ATOM 37 SD MET A 3 -36.163 12.616 7.307 1.00 71.02 S ATOM 38 CE MET A 3 -37.198 14.077 7.401 1.00 13.51 C ATOM 0 H MET A 3 -35.166 10.523 6.469 1.00 35.14 H new ATOM 0 HA MET A 3 -33.495 12.220 4.835 1.00 21.44 H new ATOM 0 HB2 MET A 3 -33.449 11.587 7.808 1.00 1.42 H new ATOM 0 HB3 MET A 3 -32.437 12.783 7.022 1.00 1.42 H new ATOM 0 HG2 MET A 3 -34.296 13.932 8.051 1.00 63.03 H new ATOM 0 HG3 MET A 3 -34.495 14.029 6.312 1.00 63.03 H new ATOM 0 HE1 MET A 3 -38.242 13.778 7.495 1.00 13.51 H new ATOM 0 HE2 MET A 3 -36.911 14.671 8.269 1.00 13.51 H new ATOM 0 HE3 MET A 3 -37.071 14.672 6.497 1.00 13.51 H new ATOM 48 N SER A 4 -31.984 10.240 4.203 1.00 33.53 N ATOM 49 CA SER A 4 -30.872 9.364 3.803 1.00 72.33 C ATOM 50 C SER A 4 -29.611 10.214 3.513 1.00 13.11 C ATOM 51 O SER A 4 -28.608 9.699 3.001 1.00 53.11 O ATOM 52 CB SER A 4 -31.335 8.564 2.552 1.00 70.31 C ATOM 53 OG SER A 4 -30.440 7.525 2.174 1.00 41.03 O ATOM 0 H SER A 4 -32.517 10.598 3.410 1.00 33.53 H new ATOM 0 HA SER A 4 -30.608 8.667 4.599 1.00 72.33 H new ATOM 0 HB2 SER A 4 -32.316 8.132 2.750 1.00 70.31 H new ATOM 0 HB3 SER A 4 -31.453 9.252 1.715 1.00 70.31 H new ATOM 0 HG SER A 4 -29.516 7.823 2.310 1.00 41.03 H new ATOM 59 N ALA A 5 -29.693 11.528 3.840 1.00 23.00 N ATOM 60 CA ALA A 5 -28.610 12.496 3.641 1.00 53.14 C ATOM 61 C ALA A 5 -27.382 12.146 4.505 1.00 34.50 C ATOM 62 O ALA A 5 -27.304 12.517 5.685 1.00 40.34 O ATOM 63 CB ALA A 5 -29.124 13.918 3.940 1.00 13.55 C ATOM 0 H ALA A 5 -30.529 11.940 4.254 1.00 23.00 H new ATOM 0 HA ALA A 5 -28.288 12.455 2.601 1.00 53.14 H new ATOM 0 HB1 ALA A 5 -28.317 14.635 3.791 1.00 13.55 H new ATOM 0 HB2 ALA A 5 -29.949 14.155 3.268 1.00 13.55 H new ATOM 0 HB3 ALA A 5 -29.470 13.970 4.972 1.00 13.55 H new ATOM 69 N SER A 6 -26.449 11.392 3.900 1.00 11.02 N ATOM 70 CA SER A 6 -25.229 10.914 4.558 1.00 31.12 C ATOM 71 C SER A 6 -24.166 10.566 3.503 1.00 21.32 C ATOM 72 O SER A 6 -24.466 9.903 2.506 1.00 41.31 O ATOM 73 CB SER A 6 -25.553 9.681 5.452 1.00 44.34 C ATOM 74 OG SER A 6 -26.233 8.652 4.729 1.00 71.02 O ATOM 0 H SER A 6 -26.525 11.095 2.927 1.00 11.02 H new ATOM 0 HA SER A 6 -24.832 11.703 5.197 1.00 31.12 H new ATOM 0 HB2 SER A 6 -24.627 9.281 5.865 1.00 44.34 H new ATOM 0 HB3 SER A 6 -26.168 9.997 6.295 1.00 44.34 H new ATOM 0 HG SER A 6 -27.048 9.019 4.327 1.00 71.02 H new ATOM 80 N ARG A 7 -22.933 11.061 3.709 1.00 55.13 N ATOM 81 CA ARG A 7 -21.765 10.692 2.892 1.00 20.24 C ATOM 82 C ARG A 7 -21.107 9.502 3.587 1.00 12.53 C ATOM 83 O ARG A 7 -20.163 9.659 4.372 1.00 21.43 O ATOM 84 CB ARG A 7 -20.767 11.883 2.720 1.00 72.31 C ATOM 85 CG ARG A 7 -21.254 13.034 1.794 1.00 1.42 C ATOM 86 CD ARG A 7 -22.483 13.798 2.340 1.00 71.43 C ATOM 87 NE ARG A 7 -22.902 14.897 1.454 1.00 21.41 N ATOM 88 CZ ARG A 7 -24.168 15.323 1.285 1.00 64.40 C ATOM 89 NH1 ARG A 7 -25.177 14.754 1.944 1.00 25.40 N ATOM 90 NH2 ARG A 7 -24.405 16.321 0.464 1.00 61.23 N ATOM 0 H ARG A 7 -22.719 11.730 4.449 1.00 55.13 H new ATOM 0 HA ARG A 7 -22.075 10.430 1.880 1.00 20.24 H new ATOM 0 HB2 ARG A 7 -20.551 12.298 3.704 1.00 72.31 H new ATOM 0 HB3 ARG A 7 -19.829 11.494 2.325 1.00 72.31 H new ATOM 0 HG2 ARG A 7 -20.436 13.739 1.646 1.00 1.42 H new ATOM 0 HG3 ARG A 7 -21.500 12.621 0.816 1.00 1.42 H new ATOM 0 HD2 ARG A 7 -23.312 13.102 2.468 1.00 71.43 H new ATOM 0 HD3 ARG A 7 -22.249 14.199 3.326 1.00 71.43 H new ATOM 0 HE ARG A 7 -22.173 15.375 0.925 1.00 21.41 H new ATOM 0 HH11 ARG A 7 -24.996 13.984 2.588 1.00 25.40 H new ATOM 0 HH12 ARG A 7 -26.130 15.089 1.805 1.00 25.40 H new ATOM 0 HH21 ARG A 7 -23.634 16.764 -0.037 1.00 61.23 H new ATOM 0 HH22 ARG A 7 -25.360 16.653 0.327 1.00 61.23 H new ATOM 104 N ARG A 8 -21.688 8.323 3.350 1.00 61.42 N ATOM 105 CA ARG A 8 -21.353 7.095 4.077 1.00 35.24 C ATOM 106 C ARG A 8 -19.954 6.608 3.652 1.00 10.40 C ATOM 107 O ARG A 8 -19.734 6.312 2.472 1.00 74.12 O ATOM 108 CB ARG A 8 -22.463 6.045 3.805 1.00 53.40 C ATOM 109 CG ARG A 8 -22.561 4.895 4.831 1.00 42.21 C ATOM 110 CD ARG A 8 -23.901 4.135 4.722 1.00 64.34 C ATOM 111 NE ARG A 8 -25.057 5.060 4.817 1.00 73.51 N ATOM 112 CZ ARG A 8 -26.026 5.020 5.746 1.00 43.13 C ATOM 113 NH1 ARG A 8 -26.035 4.092 6.692 1.00 72.22 N ATOM 114 NH2 ARG A 8 -26.973 5.940 5.732 1.00 4.51 N ATOM 0 H ARG A 8 -22.411 8.192 2.642 1.00 61.42 H new ATOM 0 HA ARG A 8 -21.312 7.271 5.152 1.00 35.24 H new ATOM 0 HB2 ARG A 8 -23.423 6.559 3.770 1.00 53.40 H new ATOM 0 HB3 ARG A 8 -22.296 5.614 2.818 1.00 53.40 H new ATOM 0 HG2 ARG A 8 -21.736 4.200 4.676 1.00 42.21 H new ATOM 0 HG3 ARG A 8 -22.453 5.298 5.838 1.00 42.21 H new ATOM 0 HD2 ARG A 8 -23.940 3.597 3.775 1.00 64.34 H new ATOM 0 HD3 ARG A 8 -23.964 3.389 5.515 1.00 64.34 H new ATOM 0 HE ARG A 8 -25.122 5.794 4.112 1.00 73.51 H new ATOM 0 HH11 ARG A 8 -25.296 3.390 6.724 1.00 72.22 H new ATOM 0 HH12 ARG A 8 -26.781 4.080 7.388 1.00 72.22 H new ATOM 0 HH21 ARG A 8 -26.963 6.671 5.021 1.00 4.51 H new ATOM 0 HH22 ARG A 8 -27.714 5.920 6.433 1.00 4.51 H new ATOM 128 N VAL A 9 -19.030 6.553 4.628 1.00 32.35 N ATOM 129 CA VAL A 9 -17.593 6.328 4.390 1.00 72.53 C ATOM 130 C VAL A 9 -17.336 4.937 3.766 1.00 32.04 C ATOM 131 O VAL A 9 -17.437 3.908 4.444 1.00 12.45 O ATOM 132 CB VAL A 9 -16.776 6.510 5.726 1.00 5.33 C ATOM 133 CG1 VAL A 9 -15.267 6.267 5.512 1.00 50.22 C ATOM 134 CG2 VAL A 9 -17.027 7.916 6.330 1.00 73.25 C ATOM 0 H VAL A 9 -19.263 6.665 5.615 1.00 32.35 H new ATOM 0 HA VAL A 9 -17.249 7.075 3.674 1.00 72.53 H new ATOM 0 HB VAL A 9 -17.129 5.759 6.433 1.00 5.33 H new ATOM 0 HG11 VAL A 9 -14.739 6.402 6.456 1.00 50.22 H new ATOM 0 HG12 VAL A 9 -15.110 5.251 5.151 1.00 50.22 H new ATOM 0 HG13 VAL A 9 -14.885 6.976 4.778 1.00 50.22 H new ATOM 0 HG21 VAL A 9 -16.455 8.023 7.252 1.00 73.25 H new ATOM 0 HG22 VAL A 9 -16.714 8.679 5.618 1.00 73.25 H new ATOM 0 HG23 VAL A 9 -18.089 8.035 6.546 1.00 73.25 H new ATOM 144 N GLY A 10 -17.056 4.944 2.448 1.00 43.51 N ATOM 145 CA GLY A 10 -16.725 3.737 1.697 1.00 54.40 C ATOM 146 C GLY A 10 -15.269 3.334 1.880 1.00 4.13 C ATOM 147 O GLY A 10 -14.406 3.745 1.091 1.00 13.12 O ATOM 0 H GLY A 10 -17.055 5.792 1.882 1.00 43.51 H new ATOM 0 HA2 GLY A 10 -17.371 2.920 2.020 1.00 54.40 H new ATOM 0 HA3 GLY A 10 -16.925 3.902 0.638 1.00 54.40 H new ATOM 151 N LEU A 11 -15.019 2.549 2.954 1.00 25.33 N ATOM 152 CA LEU A 11 -13.677 2.046 3.352 1.00 73.14 C ATOM 153 C LEU A 11 -12.739 3.185 3.830 1.00 61.15 C ATOM 154 O LEU A 11 -13.075 4.375 3.767 1.00 53.14 O ATOM 155 CB LEU A 11 -12.990 1.216 2.210 1.00 4.51 C ATOM 156 CG LEU A 11 -13.711 -0.099 1.767 1.00 53.43 C ATOM 157 CD1 LEU A 11 -12.980 -0.771 0.581 1.00 5.34 C ATOM 158 CD2 LEU A 11 -13.867 -1.081 2.948 1.00 4.04 C ATOM 0 H LEU A 11 -15.759 2.239 3.584 1.00 25.33 H new ATOM 0 HA LEU A 11 -13.849 1.378 4.196 1.00 73.14 H new ATOM 0 HB2 LEU A 11 -12.888 1.859 1.336 1.00 4.51 H new ATOM 0 HB3 LEU A 11 -11.982 0.958 2.536 1.00 4.51 H new ATOM 0 HG LEU A 11 -14.710 0.176 1.429 1.00 53.43 H new ATOM 0 HD11 LEU A 11 -13.507 -1.682 0.298 1.00 5.34 H new ATOM 0 HD12 LEU A 11 -12.957 -0.087 -0.267 1.00 5.34 H new ATOM 0 HD13 LEU A 11 -11.960 -1.018 0.875 1.00 5.34 H new ATOM 0 HD21 LEU A 11 -14.372 -1.984 2.606 1.00 4.04 H new ATOM 0 HD22 LEU A 11 -12.883 -1.341 3.338 1.00 4.04 H new ATOM 0 HD23 LEU A 11 -14.457 -0.612 3.736 1.00 4.04 H new ATOM 170 N SER A 12 -11.561 2.785 4.332 1.00 12.25 N ATOM 171 CA SER A 12 -10.487 3.693 4.759 1.00 75.14 C ATOM 172 C SER A 12 -9.140 3.012 4.470 1.00 32.41 C ATOM 173 O SER A 12 -9.068 1.779 4.454 1.00 12.11 O ATOM 174 CB SER A 12 -10.611 4.022 6.270 1.00 24.51 C ATOM 175 OG SER A 12 -11.858 4.640 6.585 1.00 20.11 O ATOM 0 H SER A 12 -11.324 1.801 4.455 1.00 12.25 H new ATOM 0 HA SER A 12 -10.560 4.632 4.211 1.00 75.14 H new ATOM 0 HB2 SER A 12 -10.505 3.105 6.850 1.00 24.51 H new ATOM 0 HB3 SER A 12 -9.795 4.682 6.565 1.00 24.51 H new ATOM 0 HG SER A 12 -11.896 4.829 7.546 1.00 20.11 H new ATOM 181 N CYS A 13 -8.092 3.820 4.200 1.00 43.10 N ATOM 182 CA CYS A 13 -6.717 3.322 4.017 1.00 35.10 C ATOM 183 C CYS A 13 -6.253 2.626 5.303 1.00 11.15 C ATOM 184 O CYS A 13 -6.109 3.274 6.340 1.00 21.42 O ATOM 185 CB CYS A 13 -5.771 4.491 3.643 1.00 11.14 C ATOM 186 SG CYS A 13 -4.035 4.010 3.350 1.00 11.22 S ATOM 0 H CYS A 13 -8.178 4.832 4.104 1.00 43.10 H new ATOM 0 HA CYS A 13 -6.694 2.600 3.201 1.00 35.10 H new ATOM 0 HB2 CYS A 13 -6.155 4.977 2.746 1.00 11.14 H new ATOM 0 HB3 CYS A 13 -5.798 5.231 4.443 1.00 11.14 H new ATOM 191 N ALA A 14 -6.045 1.306 5.204 1.00 42.43 N ATOM 192 CA ALA A 14 -5.635 0.431 6.327 1.00 22.34 C ATOM 193 C ALA A 14 -4.273 0.844 6.935 1.00 71.45 C ATOM 194 O ALA A 14 -3.944 0.458 8.066 1.00 70.11 O ATOM 195 CB ALA A 14 -5.597 -1.037 5.842 1.00 15.31 C ATOM 0 H ALA A 14 -6.158 0.800 4.326 1.00 42.43 H new ATOM 0 HA ALA A 14 -6.372 0.539 7.123 1.00 22.34 H new ATOM 0 HB1 ALA A 14 -5.296 -1.685 6.665 1.00 15.31 H new ATOM 0 HB2 ALA A 14 -6.587 -1.331 5.493 1.00 15.31 H new ATOM 0 HB3 ALA A 14 -4.881 -1.132 5.025 1.00 15.31 H new ATOM 201 N ASN A 15 -3.498 1.648 6.172 1.00 44.43 N ATOM 202 CA ASN A 15 -2.154 2.108 6.560 1.00 30.14 C ATOM 203 C ASN A 15 -2.211 3.530 7.160 1.00 54.15 C ATOM 204 O ASN A 15 -1.856 3.726 8.326 1.00 21.33 O ATOM 205 CB ASN A 15 -1.211 2.066 5.325 1.00 33.44 C ATOM 206 CG ASN A 15 0.215 2.562 5.624 1.00 41.13 C ATOM 207 OD1 ASN A 15 1.073 1.796 6.048 1.00 1.33 O ATOM 208 ND2 ASN A 15 0.475 3.844 5.389 1.00 13.45 N ATOM 0 H ASN A 15 -3.795 1.997 5.261 1.00 44.43 H new ATOM 0 HA ASN A 15 -1.761 1.441 7.328 1.00 30.14 H new ATOM 0 HB2 ASN A 15 -1.160 1.043 4.951 1.00 33.44 H new ATOM 0 HB3 ASN A 15 -1.640 2.675 4.530 1.00 33.44 H new ATOM 0 HD21 ASN A 15 1.409 4.215 5.561 1.00 13.45 H new ATOM 0 HD22 ASN A 15 -0.260 4.457 5.036 1.00 13.45 H new ATOM 215 N CYS A 16 -2.687 4.517 6.360 1.00 30.32 N ATOM 216 CA CYS A 16 -2.540 5.961 6.694 1.00 63.42 C ATOM 217 C CYS A 16 -3.885 6.637 7.061 1.00 54.32 C ATOM 218 O CYS A 16 -3.909 7.841 7.326 1.00 1.32 O ATOM 219 CB CYS A 16 -1.856 6.701 5.518 1.00 71.45 C ATOM 220 SG CYS A 16 -2.799 6.677 3.968 1.00 63.23 S ATOM 0 H CYS A 16 -3.175 4.343 5.481 1.00 30.32 H new ATOM 0 HA CYS A 16 -1.914 6.027 7.584 1.00 63.42 H new ATOM 0 HB2 CYS A 16 -1.683 7.737 5.808 1.00 71.45 H new ATOM 0 HB3 CYS A 16 -0.878 6.252 5.341 1.00 71.45 H new ATOM 0 HG CYS A 16 -2.736 5.491 3.440 1.00 63.23 H new ATOM 225 N GLN A 17 -4.992 5.853 7.038 1.00 43.12 N ATOM 226 CA GLN A 17 -6.333 6.260 7.557 1.00 63.04 C ATOM 227 C GLN A 17 -7.011 7.399 6.744 1.00 33.21 C ATOM 228 O GLN A 17 -7.978 8.011 7.223 1.00 42.30 O ATOM 229 CB GLN A 17 -6.246 6.616 9.078 1.00 74.45 C ATOM 230 CG GLN A 17 -5.785 5.444 9.976 1.00 63.04 C ATOM 231 CD GLN A 17 -5.408 5.850 11.407 1.00 70.35 C ATOM 232 OE1 GLN A 17 -5.924 6.821 11.958 1.00 64.03 O ATOM 233 NE2 GLN A 17 -4.518 5.085 12.029 1.00 52.44 N ATOM 0 H GLN A 17 -4.984 4.908 6.655 1.00 43.12 H new ATOM 0 HA GLN A 17 -6.983 5.395 7.429 1.00 63.04 H new ATOM 0 HB2 GLN A 17 -5.557 7.450 9.206 1.00 74.45 H new ATOM 0 HB3 GLN A 17 -7.224 6.956 9.417 1.00 74.45 H new ATOM 0 HG2 GLN A 17 -6.582 4.701 10.020 1.00 63.04 H new ATOM 0 HG3 GLN A 17 -4.926 4.962 9.510 1.00 63.04 H new ATOM 0 HE21 GLN A 17 -4.107 4.286 11.547 1.00 52.44 H new ATOM 0 HE22 GLN A 17 -4.246 5.297 12.989 1.00 52.44 H new ATOM 242 N THR A 18 -6.529 7.670 5.512 1.00 5.30 N ATOM 243 CA THR A 18 -7.209 8.612 4.589 1.00 75.32 C ATOM 244 C THR A 18 -8.320 7.881 3.805 1.00 73.12 C ATOM 245 O THR A 18 -8.175 6.709 3.442 1.00 22.44 O ATOM 246 CB THR A 18 -6.220 9.304 3.587 1.00 14.32 C ATOM 247 OG1 THR A 18 -6.925 10.268 2.780 1.00 73.21 O ATOM 248 CG2 THR A 18 -5.510 8.307 2.655 1.00 35.33 C ATOM 0 H THR A 18 -5.678 7.255 5.133 1.00 5.30 H new ATOM 0 HA THR A 18 -7.644 9.398 5.207 1.00 75.32 H new ATOM 0 HB THR A 18 -5.459 9.790 4.197 1.00 14.32 H new ATOM 0 HG1 THR A 18 -6.299 10.695 2.159 1.00 73.21 H new ATOM 0 HG21 THR A 18 -4.840 8.848 1.986 1.00 35.33 H new ATOM 0 HG22 THR A 18 -4.934 7.599 3.251 1.00 35.33 H new ATOM 0 HG23 THR A 18 -6.252 7.767 2.067 1.00 35.33 H new ATOM 256 N THR A 19 -9.432 8.585 3.553 1.00 42.04 N ATOM 257 CA THR A 19 -10.583 8.040 2.815 1.00 30.24 C ATOM 258 C THR A 19 -10.678 8.655 1.404 1.00 44.20 C ATOM 259 O THR A 19 -11.370 8.123 0.526 1.00 64.54 O ATOM 260 CB THR A 19 -11.899 8.305 3.607 1.00 21.45 C ATOM 261 OG1 THR A 19 -12.038 9.716 3.854 1.00 13.41 O ATOM 262 CG2 THR A 19 -11.908 7.557 4.953 1.00 34.31 C ATOM 0 H THR A 19 -9.560 9.551 3.855 1.00 42.04 H new ATOM 0 HA THR A 19 -10.441 6.965 2.707 1.00 30.24 H new ATOM 0 HB THR A 19 -12.731 7.941 3.004 1.00 21.45 H new ATOM 0 HG1 THR A 19 -12.867 9.881 4.350 1.00 13.41 H new ATOM 0 HG21 THR A 19 -12.840 7.765 5.478 1.00 34.31 H new ATOM 0 HG22 THR A 19 -11.823 6.485 4.774 1.00 34.31 H new ATOM 0 HG23 THR A 19 -11.067 7.891 5.561 1.00 34.31 H new ATOM 270 N THR A 20 -9.969 9.783 1.199 1.00 41.11 N ATOM 271 CA THR A 20 -9.929 10.486 -0.086 1.00 13.23 C ATOM 272 C THR A 20 -8.750 9.961 -0.932 1.00 2.13 C ATOM 273 O THR A 20 -7.594 10.354 -0.721 1.00 54.33 O ATOM 274 CB THR A 20 -9.806 12.036 0.127 1.00 41.43 C ATOM 275 OG1 THR A 20 -8.678 12.333 0.971 1.00 33.03 O ATOM 276 CG2 THR A 20 -11.077 12.626 0.761 1.00 34.20 C ATOM 0 H THR A 20 -9.409 10.228 1.926 1.00 41.11 H new ATOM 0 HA THR A 20 -10.861 10.294 -0.617 1.00 13.23 H new ATOM 0 HB THR A 20 -9.668 12.489 -0.855 1.00 41.43 H new ATOM 0 HG1 THR A 20 -7.921 11.765 0.717 1.00 33.03 H new ATOM 0 HG21 THR A 20 -10.953 13.701 0.892 1.00 34.20 H new ATOM 0 HG22 THR A 20 -11.930 12.436 0.110 1.00 34.20 H new ATOM 0 HG23 THR A 20 -11.250 12.160 1.731 1.00 34.20 H new ATOM 284 N THR A 21 -9.045 9.021 -1.840 1.00 0.30 N ATOM 285 CA THR A 21 -8.067 8.494 -2.797 1.00 52.41 C ATOM 286 C THR A 21 -8.740 8.227 -4.154 1.00 33.35 C ATOM 287 O THR A 21 -9.976 8.130 -4.245 1.00 63.14 O ATOM 288 CB THR A 21 -7.381 7.187 -2.265 1.00 33.11 C ATOM 289 OG1 THR A 21 -6.296 6.808 -3.126 1.00 45.12 O ATOM 290 CG2 THR A 21 -8.363 6.011 -2.135 1.00 53.52 C ATOM 0 H THR A 21 -9.972 8.605 -1.930 1.00 0.30 H new ATOM 0 HA THR A 21 -7.290 9.248 -2.924 1.00 52.41 H new ATOM 0 HB THR A 21 -7.007 7.416 -1.267 1.00 33.11 H new ATOM 0 HG1 THR A 21 -5.530 7.398 -2.966 1.00 45.12 H new ATOM 0 HG21 THR A 21 -7.833 5.134 -1.763 1.00 53.52 H new ATOM 0 HG22 THR A 21 -9.159 6.277 -1.439 1.00 53.52 H new ATOM 0 HG23 THR A 21 -8.794 5.787 -3.111 1.00 53.52 H new ATOM 298 N THR A 22 -7.907 8.118 -5.200 1.00 24.30 N ATOM 299 CA THR A 22 -8.351 7.817 -6.564 1.00 70.14 C ATOM 300 C THR A 22 -8.598 6.309 -6.739 1.00 64.10 C ATOM 301 O THR A 22 -9.532 5.904 -7.441 1.00 4.30 O ATOM 302 CB THR A 22 -7.300 8.315 -7.612 1.00 61.20 C ATOM 303 OG1 THR A 22 -5.975 7.926 -7.197 1.00 61.54 O ATOM 304 CG2 THR A 22 -7.349 9.842 -7.813 1.00 30.31 C ATOM 0 H THR A 22 -6.897 8.238 -5.119 1.00 24.30 H new ATOM 0 HA THR A 22 -9.290 8.344 -6.734 1.00 70.14 H new ATOM 0 HB THR A 22 -7.549 7.850 -8.566 1.00 61.20 H new ATOM 0 HG1 THR A 22 -5.321 8.238 -7.856 1.00 61.54 H new ATOM 0 HG21 THR A 22 -6.601 10.136 -8.549 1.00 30.31 H new ATOM 0 HG22 THR A 22 -8.339 10.131 -8.166 1.00 30.31 H new ATOM 0 HG23 THR A 22 -7.142 10.340 -6.866 1.00 30.31 H new ATOM 312 N LEU A 23 -7.774 5.484 -6.070 1.00 2.23 N ATOM 313 CA LEU A 23 -7.806 4.025 -6.236 1.00 64.33 C ATOM 314 C LEU A 23 -7.553 3.320 -4.893 1.00 12.15 C ATOM 315 O LEU A 23 -6.544 3.589 -4.222 1.00 12.25 O ATOM 316 CB LEU A 23 -6.754 3.581 -7.295 1.00 1.12 C ATOM 317 CG LEU A 23 -6.712 2.053 -7.639 1.00 44.20 C ATOM 318 CD1 LEU A 23 -8.082 1.540 -8.142 1.00 61.11 C ATOM 319 CD2 LEU A 23 -5.593 1.743 -8.665 1.00 42.35 C ATOM 0 H LEU A 23 -7.073 5.809 -5.404 1.00 2.23 H new ATOM 0 HA LEU A 23 -8.797 3.738 -6.588 1.00 64.33 H new ATOM 0 HB2 LEU A 23 -6.942 4.133 -8.216 1.00 1.12 H new ATOM 0 HB3 LEU A 23 -5.767 3.879 -6.941 1.00 1.12 H new ATOM 0 HG LEU A 23 -6.483 1.520 -6.716 1.00 44.20 H new ATOM 0 HD11 LEU A 23 -8.011 0.476 -8.370 1.00 61.11 H new ATOM 0 HD12 LEU A 23 -8.835 1.696 -7.369 1.00 61.11 H new ATOM 0 HD13 LEU A 23 -8.367 2.085 -9.042 1.00 61.11 H new ATOM 0 HD21 LEU A 23 -5.587 0.676 -8.885 1.00 42.35 H new ATOM 0 HD22 LEU A 23 -5.776 2.302 -9.583 1.00 42.35 H new ATOM 0 HD23 LEU A 23 -4.628 2.033 -8.250 1.00 42.35 H new ATOM 331 N TRP A 24 -8.494 2.430 -4.517 1.00 11.11 N ATOM 332 CA TRP A 24 -8.343 1.521 -3.374 1.00 64.12 C ATOM 333 C TRP A 24 -7.547 0.287 -3.814 1.00 4.52 C ATOM 334 O TRP A 24 -8.113 -0.685 -4.334 1.00 44.21 O ATOM 335 CB TRP A 24 -9.728 1.108 -2.792 1.00 23.44 C ATOM 336 CG TRP A 24 -10.469 2.236 -2.103 1.00 14.25 C ATOM 337 CD1 TRP A 24 -11.662 2.804 -2.469 1.00 63.23 C ATOM 338 CD2 TRP A 24 -10.042 2.937 -0.926 1.00 71.31 C ATOM 339 NE1 TRP A 24 -12.004 3.794 -1.582 1.00 73.14 N ATOM 340 CE2 TRP A 24 -11.027 3.898 -0.630 1.00 14.54 C ATOM 341 CE3 TRP A 24 -8.920 2.843 -0.093 1.00 2.51 C ATOM 342 CZ2 TRP A 24 -10.927 4.755 0.463 1.00 72.44 C ATOM 343 CZ3 TRP A 24 -8.823 3.696 0.983 1.00 15.13 C ATOM 344 CH2 TRP A 24 -9.820 4.641 1.254 1.00 40.24 C ATOM 0 H TRP A 24 -9.384 2.325 -5.004 1.00 11.11 H new ATOM 0 HA TRP A 24 -7.802 2.038 -2.581 1.00 64.12 H new ATOM 0 HB2 TRP A 24 -10.349 0.719 -3.600 1.00 23.44 H new ATOM 0 HB3 TRP A 24 -9.584 0.294 -2.081 1.00 23.44 H new ATOM 0 HD1 TRP A 24 -12.247 2.515 -3.329 1.00 63.23 H new ATOM 0 HE1 TRP A 24 -12.851 4.361 -1.626 1.00 73.14 H new ATOM 0 HE3 TRP A 24 -8.146 2.116 -0.291 1.00 2.51 H new ATOM 0 HZ2 TRP A 24 -11.696 5.482 0.677 1.00 72.44 H new ATOM 0 HZ3 TRP A 24 -7.961 3.635 1.631 1.00 15.13 H new ATOM 0 HH2 TRP A 24 -9.711 5.294 2.107 1.00 40.24 H new ATOM 355 N ARG A 25 -6.220 0.377 -3.664 1.00 14.43 N ATOM 356 CA ARG A 25 -5.303 -0.742 -3.920 1.00 3.24 C ATOM 357 C ARG A 25 -5.332 -1.743 -2.760 1.00 12.45 C ATOM 358 O ARG A 25 -5.928 -1.489 -1.714 1.00 32.42 O ATOM 359 CB ARG A 25 -3.848 -0.238 -4.147 1.00 21.24 C ATOM 360 CG ARG A 25 -3.591 0.349 -5.546 1.00 34.13 C ATOM 361 CD ARG A 25 -2.106 0.695 -5.788 1.00 73.10 C ATOM 362 NE ARG A 25 -1.795 0.852 -7.224 1.00 55.23 N ATOM 363 CZ ARG A 25 -1.271 -0.107 -8.020 1.00 40.21 C ATOM 364 NH1 ARG A 25 -0.993 -1.325 -7.552 1.00 21.00 N ATOM 365 NH2 ARG A 25 -1.024 0.169 -9.291 1.00 1.31 N ATOM 0 H ARG A 25 -5.750 1.230 -3.361 1.00 14.43 H new ATOM 0 HA ARG A 25 -5.640 -1.242 -4.828 1.00 3.24 H new ATOM 0 HB2 ARG A 25 -3.619 0.522 -3.400 1.00 21.24 H new ATOM 0 HB3 ARG A 25 -3.159 -1.066 -3.981 1.00 21.24 H new ATOM 0 HG2 ARG A 25 -3.920 -0.366 -6.300 1.00 34.13 H new ATOM 0 HG3 ARG A 25 -4.194 1.248 -5.674 1.00 34.13 H new ATOM 0 HD2 ARG A 25 -1.859 1.617 -5.262 1.00 73.10 H new ATOM 0 HD3 ARG A 25 -1.479 -0.090 -5.366 1.00 73.10 H new ATOM 0 HE ARG A 25 -1.992 1.758 -7.649 1.00 55.23 H new ATOM 0 HH11 ARG A 25 -1.175 -1.549 -6.574 1.00 21.00 H new ATOM 0 HH12 ARG A 25 -0.598 -2.032 -8.172 1.00 21.00 H new ATOM 0 HH21 ARG A 25 -1.229 1.097 -9.660 1.00 1.31 H new ATOM 0 HH22 ARG A 25 -0.629 -0.547 -9.901 1.00 1.31 H new ATOM 379 N ARG A 26 -4.709 -2.905 -2.984 1.00 44.55 N ATOM 380 CA ARG A 26 -4.425 -3.891 -1.931 1.00 52.04 C ATOM 381 C ARG A 26 -2.911 -3.940 -1.739 1.00 41.52 C ATOM 382 O ARG A 26 -2.161 -3.933 -2.720 1.00 23.40 O ATOM 383 CB ARG A 26 -4.960 -5.317 -2.285 1.00 51.24 C ATOM 384 CG ARG A 26 -6.504 -5.485 -2.256 1.00 75.44 C ATOM 385 CD ARG A 26 -7.228 -4.735 -3.386 1.00 33.52 C ATOM 386 NE ARG A 26 -8.692 -4.869 -3.301 1.00 54.24 N ATOM 387 CZ ARG A 26 -9.573 -4.223 -4.083 1.00 72.41 C ATOM 388 NH1 ARG A 26 -9.161 -3.380 -5.030 1.00 51.23 N ATOM 389 NH2 ARG A 26 -10.862 -4.437 -3.920 1.00 43.15 N ATOM 0 H ARG A 26 -4.384 -3.192 -3.908 1.00 44.55 H new ATOM 0 HA ARG A 26 -4.935 -3.585 -1.018 1.00 52.04 H new ATOM 0 HB2 ARG A 26 -4.603 -5.582 -3.280 1.00 51.24 H new ATOM 0 HB3 ARG A 26 -4.522 -6.032 -1.589 1.00 51.24 H new ATOM 0 HG2 ARG A 26 -6.747 -6.546 -2.322 1.00 75.44 H new ATOM 0 HG3 ARG A 26 -6.881 -5.131 -1.297 1.00 75.44 H new ATOM 0 HD2 ARG A 26 -6.960 -3.679 -3.348 1.00 33.52 H new ATOM 0 HD3 ARG A 26 -6.886 -5.116 -4.348 1.00 33.52 H new ATOM 0 HE ARG A 26 -9.066 -5.501 -2.594 1.00 54.24 H new ATOM 0 HH11 ARG A 26 -8.164 -3.217 -5.169 1.00 51.23 H new ATOM 0 HH12 ARG A 26 -9.843 -2.898 -5.615 1.00 51.23 H new ATOM 0 HH21 ARG A 26 -11.184 -5.089 -3.205 1.00 43.15 H new ATOM 0 HH22 ARG A 26 -11.538 -3.951 -4.509 1.00 43.15 H new ATOM 403 N ASN A 27 -2.465 -3.966 -0.482 1.00 25.01 N ATOM 404 CA ASN A 27 -1.041 -4.163 -0.150 1.00 51.15 C ATOM 405 C ASN A 27 -0.664 -5.661 -0.293 1.00 43.04 C ATOM 406 O ASN A 27 -1.488 -6.475 -0.740 1.00 20.33 O ATOM 407 CB ASN A 27 -0.729 -3.588 1.274 1.00 52.52 C ATOM 408 CG ASN A 27 -1.547 -4.204 2.415 1.00 60.11 C ATOM 409 OD1 ASN A 27 -1.996 -5.337 2.342 1.00 4.31 O ATOM 410 ND2 ASN A 27 -1.735 -3.464 3.493 1.00 61.20 N ATOM 0 H ASN A 27 -3.069 -3.853 0.332 1.00 25.01 H new ATOM 0 HA ASN A 27 -0.419 -3.610 -0.854 1.00 51.15 H new ATOM 0 HB2 ASN A 27 0.330 -3.736 1.485 1.00 52.52 H new ATOM 0 HB3 ASN A 27 -0.904 -2.512 1.261 1.00 52.52 H new ATOM 0 HD21 ASN A 27 -2.263 -3.837 4.282 1.00 61.20 H new ATOM 0 HD22 ASN A 27 -1.352 -2.519 3.536 1.00 61.20 H new ATOM 417 N ALA A 28 0.565 -6.020 0.109 1.00 64.40 N ATOM 418 CA ALA A 28 1.098 -7.401 -0.009 1.00 15.24 C ATOM 419 C ALA A 28 0.398 -8.386 0.957 1.00 61.51 C ATOM 420 O ALA A 28 0.608 -9.598 0.873 1.00 64.43 O ATOM 421 CB ALA A 28 2.622 -7.402 0.215 1.00 63.41 C ATOM 0 H ALA A 28 1.225 -5.364 0.527 1.00 64.40 H new ATOM 0 HA ALA A 28 0.886 -7.749 -1.020 1.00 15.24 H new ATOM 0 HB1 ALA A 28 3.002 -8.420 0.126 1.00 63.41 H new ATOM 0 HB2 ALA A 28 3.100 -6.769 -0.533 1.00 63.41 H new ATOM 0 HB3 ALA A 28 2.844 -7.017 1.211 1.00 63.41 H new ATOM 427 N GLU A 29 -0.415 -7.839 1.877 1.00 75.54 N ATOM 428 CA GLU A 29 -1.247 -8.612 2.814 1.00 12.20 C ATOM 429 C GLU A 29 -2.675 -8.782 2.246 1.00 1.44 C ATOM 430 O GLU A 29 -3.388 -9.719 2.613 1.00 52.40 O ATOM 431 CB GLU A 29 -1.296 -7.872 4.170 1.00 52.23 C ATOM 432 CG GLU A 29 0.085 -7.458 4.720 1.00 63.25 C ATOM 433 CD GLU A 29 -0.016 -6.445 5.864 1.00 11.11 C ATOM 434 OE1 GLU A 29 -0.270 -5.252 5.584 1.00 2.53 O ATOM 435 OE2 GLU A 29 0.168 -6.825 7.045 1.00 23.33 O ATOM 0 H GLU A 29 -0.514 -6.830 1.992 1.00 75.54 H new ATOM 0 HA GLU A 29 -0.815 -9.603 2.954 1.00 12.20 H new ATOM 0 HB2 GLU A 29 -1.913 -6.980 4.061 1.00 52.23 H new ATOM 0 HB3 GLU A 29 -1.788 -8.512 4.902 1.00 52.23 H new ATOM 0 HG2 GLU A 29 0.613 -8.345 5.071 1.00 63.25 H new ATOM 0 HG3 GLU A 29 0.680 -7.031 3.913 1.00 63.25 H new ATOM 442 N GLY A 30 -3.071 -7.850 1.344 1.00 10.34 N ATOM 443 CA GLY A 30 -4.400 -7.848 0.707 1.00 20.33 C ATOM 444 C GLY A 30 -5.356 -6.804 1.287 1.00 33.33 C ATOM 445 O GLY A 30 -6.544 -6.795 0.954 1.00 32.43 O ATOM 0 H GLY A 30 -2.473 -7.081 1.042 1.00 10.34 H new ATOM 0 HA2 GLY A 30 -4.281 -7.666 -0.361 1.00 20.33 H new ATOM 0 HA3 GLY A 30 -4.847 -8.837 0.814 1.00 20.33 H new ATOM 449 N GLU A 31 -4.832 -5.922 2.150 1.00 50.01 N ATOM 450 CA GLU A 31 -5.626 -4.893 2.861 1.00 40.40 C ATOM 451 C GLU A 31 -5.900 -3.654 1.971 1.00 71.22 C ATOM 452 O GLU A 31 -5.009 -3.228 1.229 1.00 74.21 O ATOM 453 CB GLU A 31 -4.887 -4.482 4.159 1.00 42.03 C ATOM 454 CG GLU A 31 -4.642 -5.645 5.137 1.00 22.21 C ATOM 455 CD GLU A 31 -5.938 -6.266 5.698 1.00 0.41 C ATOM 456 OE1 GLU A 31 -6.491 -7.208 5.085 1.00 44.31 O ATOM 457 OE2 GLU A 31 -6.407 -5.820 6.768 1.00 10.51 O ATOM 0 H GLU A 31 -3.839 -5.897 2.380 1.00 50.01 H new ATOM 0 HA GLU A 31 -6.596 -5.322 3.112 1.00 40.40 H new ATOM 0 HB2 GLU A 31 -3.928 -4.037 3.893 1.00 42.03 H new ATOM 0 HB3 GLU A 31 -5.467 -3.711 4.666 1.00 42.03 H new ATOM 0 HG2 GLU A 31 -4.068 -6.420 4.629 1.00 22.21 H new ATOM 0 HG3 GLU A 31 -4.032 -5.288 5.967 1.00 22.21 H new ATOM 464 N PRO A 32 -7.147 -3.058 2.049 1.00 52.35 N ATOM 465 CA PRO A 32 -7.534 -1.869 1.250 1.00 32.42 C ATOM 466 C PRO A 32 -6.742 -0.607 1.668 1.00 74.12 C ATOM 467 O PRO A 32 -7.053 0.039 2.681 1.00 33.45 O ATOM 468 CB PRO A 32 -9.066 -1.700 1.515 1.00 51.41 C ATOM 469 CG PRO A 32 -9.501 -2.960 2.220 1.00 74.43 C ATOM 470 CD PRO A 32 -8.272 -3.496 2.925 1.00 64.40 C ATOM 0 HA PRO A 32 -7.310 -2.001 0.192 1.00 32.42 H new ATOM 0 HB2 PRO A 32 -9.262 -0.821 2.129 1.00 51.41 H new ATOM 0 HB3 PRO A 32 -9.612 -1.566 0.581 1.00 51.41 H new ATOM 0 HG2 PRO A 32 -10.299 -2.751 2.933 1.00 74.43 H new ATOM 0 HG3 PRO A 32 -9.891 -3.689 1.509 1.00 74.43 H new ATOM 0 HD2 PRO A 32 -8.178 -3.089 3.932 1.00 64.40 H new ATOM 0 HD3 PRO A 32 -8.306 -4.581 3.021 1.00 64.40 H new ATOM 478 N VAL A 33 -5.684 -0.312 0.909 1.00 63.31 N ATOM 479 CA VAL A 33 -4.835 0.864 1.105 1.00 11.45 C ATOM 480 C VAL A 33 -5.056 1.868 -0.039 1.00 32.41 C ATOM 481 O VAL A 33 -5.439 1.487 -1.146 1.00 34.23 O ATOM 482 CB VAL A 33 -3.311 0.459 1.193 1.00 35.23 C ATOM 483 CG1 VAL A 33 -3.024 -0.378 2.467 1.00 41.21 C ATOM 484 CG2 VAL A 33 -2.843 -0.291 -0.088 1.00 10.11 C ATOM 0 H VAL A 33 -5.388 -0.895 0.126 1.00 63.31 H new ATOM 0 HA VAL A 33 -5.112 1.332 2.050 1.00 11.45 H new ATOM 0 HB VAL A 33 -2.734 1.381 1.262 1.00 35.23 H new ATOM 0 HG11 VAL A 33 -1.967 -0.641 2.499 1.00 41.21 H new ATOM 0 HG12 VAL A 33 -3.279 0.206 3.351 1.00 41.21 H new ATOM 0 HG13 VAL A 33 -3.624 -1.288 2.447 1.00 41.21 H new ATOM 0 HG21 VAL A 33 -1.790 -0.554 0.009 1.00 10.11 H new ATOM 0 HG22 VAL A 33 -3.433 -1.199 -0.214 1.00 10.11 H new ATOM 0 HG23 VAL A 33 -2.978 0.353 -0.957 1.00 10.11 H new ATOM 494 N CYS A 34 -4.804 3.151 0.252 1.00 62.43 N ATOM 495 CA CYS A 34 -4.862 4.234 -0.748 1.00 35.21 C ATOM 496 C CYS A 34 -3.713 4.103 -1.774 1.00 1.42 C ATOM 497 O CYS A 34 -2.769 3.324 -1.555 1.00 74.42 O ATOM 498 CB CYS A 34 -4.771 5.597 -0.036 1.00 24.21 C ATOM 499 SG CYS A 34 -3.226 5.864 0.870 1.00 72.35 S ATOM 0 H CYS A 34 -4.554 3.471 1.187 1.00 62.43 H new ATOM 0 HA CYS A 34 -5.808 4.160 -1.284 1.00 35.21 H new ATOM 0 HB2 CYS A 34 -4.886 6.389 -0.776 1.00 24.21 H new ATOM 0 HB3 CYS A 34 -5.606 5.687 0.659 1.00 24.21 H new ATOM 0 HG CYS A 34 -3.494 6.158 2.108 1.00 72.35 H new ATOM 504 N ASN A 35 -3.794 4.896 -2.862 1.00 33.13 N ATOM 505 CA ASN A 35 -2.763 4.931 -3.921 1.00 51.11 C ATOM 506 C ASN A 35 -1.382 5.305 -3.332 1.00 40.42 C ATOM 507 O ASN A 35 -0.382 4.688 -3.677 1.00 63.32 O ATOM 508 CB ASN A 35 -3.178 5.895 -5.085 1.00 20.53 C ATOM 509 CG ASN A 35 -3.300 7.375 -4.692 1.00 12.45 C ATOM 510 OD1 ASN A 35 -3.597 7.719 -3.550 1.00 14.43 O ATOM 511 ND2 ASN A 35 -3.105 8.261 -5.652 1.00 73.43 N ATOM 0 H ASN A 35 -4.575 5.530 -3.032 1.00 33.13 H new ATOM 0 HA ASN A 35 -2.679 3.931 -4.346 1.00 51.11 H new ATOM 0 HB2 ASN A 35 -2.446 5.807 -5.887 1.00 20.53 H new ATOM 0 HB3 ASN A 35 -4.134 5.562 -5.488 1.00 20.53 H new ATOM 0 HD21 ASN A 35 -3.200 9.257 -5.454 1.00 73.43 H new ATOM 0 HD22 ASN A 35 -2.859 7.949 -6.592 1.00 73.43 H new ATOM 518 N ALA A 36 -1.352 6.268 -2.389 1.00 61.45 N ATOM 519 CA ALA A 36 -0.102 6.738 -1.743 1.00 21.23 C ATOM 520 C ALA A 36 0.647 5.596 -1.000 1.00 0.32 C ATOM 521 O ALA A 36 1.878 5.500 -1.078 1.00 15.24 O ATOM 522 CB ALA A 36 -0.419 7.896 -0.786 1.00 11.42 C ATOM 0 H ALA A 36 -2.189 6.743 -2.052 1.00 61.45 H new ATOM 0 HA ALA A 36 0.567 7.089 -2.529 1.00 21.23 H new ATOM 0 HB1 ALA A 36 0.501 8.239 -0.313 1.00 11.42 H new ATOM 0 HB2 ALA A 36 -0.868 8.717 -1.345 1.00 11.42 H new ATOM 0 HB3 ALA A 36 -1.115 7.555 -0.020 1.00 11.42 H new ATOM 528 N CYS A 37 -0.112 4.735 -0.298 1.00 62.40 N ATOM 529 CA CYS A 37 0.445 3.629 0.515 1.00 51.12 C ATOM 530 C CYS A 37 0.822 2.417 -0.370 1.00 53.32 C ATOM 531 O CYS A 37 1.855 1.769 -0.147 1.00 72.35 O ATOM 532 CB CYS A 37 -0.590 3.215 1.588 1.00 34.15 C ATOM 533 SG CYS A 37 -1.118 4.589 2.670 1.00 23.13 S ATOM 0 H CYS A 37 -1.131 4.783 -0.276 1.00 62.40 H new ATOM 0 HA CYS A 37 1.357 3.975 1.001 1.00 51.12 H new ATOM 0 HB2 CYS A 37 -1.466 2.798 1.092 1.00 34.15 H new ATOM 0 HB3 CYS A 37 -0.164 2.423 2.204 1.00 34.15 H new ATOM 0 HG CYS A 37 -1.984 5.328 2.042 1.00 23.13 H new ATOM 538 N GLY A 38 -0.027 2.137 -1.381 1.00 63.10 N ATOM 539 CA GLY A 38 0.166 0.992 -2.282 1.00 53.12 C ATOM 540 C GLY A 38 1.354 1.167 -3.222 1.00 35.22 C ATOM 541 O GLY A 38 2.073 0.208 -3.505 1.00 31.50 O ATOM 0 H GLY A 38 -0.855 2.694 -1.591 1.00 63.10 H new ATOM 0 HA2 GLY A 38 0.310 0.089 -1.688 1.00 53.12 H new ATOM 0 HA3 GLY A 38 -0.739 0.845 -2.872 1.00 53.12 H new ATOM 545 N LEU A 39 1.551 2.410 -3.696 1.00 23.23 N ATOM 546 CA LEU A 39 2.673 2.770 -4.586 1.00 21.42 C ATOM 547 C LEU A 39 3.999 2.852 -3.808 1.00 52.51 C ATOM 548 O LEU A 39 5.070 2.649 -4.386 1.00 70.11 O ATOM 549 CB LEU A 39 2.374 4.100 -5.321 1.00 23.14 C ATOM 550 CG LEU A 39 1.145 4.083 -6.295 1.00 3.52 C ATOM 551 CD1 LEU A 39 0.883 5.486 -6.890 1.00 5.22 C ATOM 552 CD2 LEU A 39 1.318 3.018 -7.407 1.00 43.14 C ATOM 0 H LEU A 39 0.938 3.194 -3.474 1.00 23.23 H new ATOM 0 HA LEU A 39 2.781 1.983 -5.332 1.00 21.42 H new ATOM 0 HB2 LEU A 39 2.210 4.877 -4.574 1.00 23.14 H new ATOM 0 HB3 LEU A 39 3.259 4.386 -5.889 1.00 23.14 H new ATOM 0 HG LEU A 39 0.267 3.804 -5.713 1.00 3.52 H new ATOM 0 HD11 LEU A 39 0.025 5.442 -7.561 1.00 5.22 H new ATOM 0 HD12 LEU A 39 0.678 6.190 -6.084 1.00 5.22 H new ATOM 0 HD13 LEU A 39 1.761 5.816 -7.445 1.00 5.22 H new ATOM 0 HD21 LEU A 39 0.448 3.033 -8.064 1.00 43.14 H new ATOM 0 HD22 LEU A 39 2.214 3.239 -7.986 1.00 43.14 H new ATOM 0 HD23 LEU A 39 1.413 2.031 -6.954 1.00 43.14 H new ATOM 564 N TYR A 40 3.916 3.137 -2.490 1.00 42.20 N ATOM 565 CA TYR A 40 5.105 3.166 -1.616 1.00 32.12 C ATOM 566 C TYR A 40 5.613 1.728 -1.385 1.00 55.41 C ATOM 567 O TYR A 40 6.824 1.491 -1.379 1.00 44.23 O ATOM 568 CB TYR A 40 4.803 3.864 -0.259 1.00 73.25 C ATOM 569 CG TYR A 40 6.064 4.297 0.510 1.00 74.13 C ATOM 570 CD1 TYR A 40 6.767 3.408 1.332 1.00 62.30 C ATOM 571 CD2 TYR A 40 6.554 5.602 0.412 1.00 53.21 C ATOM 572 CE1 TYR A 40 7.901 3.799 2.019 1.00 30.21 C ATOM 573 CE2 TYR A 40 7.691 5.995 1.102 1.00 61.22 C ATOM 574 CZ TYR A 40 8.357 5.089 1.901 1.00 55.22 C ATOM 575 OH TYR A 40 9.497 5.480 2.571 1.00 44.21 O ATOM 0 H TYR A 40 3.041 3.349 -2.011 1.00 42.20 H new ATOM 0 HA TYR A 40 5.881 3.748 -2.113 1.00 32.12 H new ATOM 0 HB2 TYR A 40 4.181 4.740 -0.442 1.00 73.25 H new ATOM 0 HB3 TYR A 40 4.222 3.186 0.366 1.00 73.25 H new ATOM 0 HD1 TYR A 40 6.415 2.392 1.432 1.00 62.30 H new ATOM 0 HD2 TYR A 40 6.038 6.317 -0.212 1.00 53.21 H new ATOM 0 HE1 TYR A 40 8.426 3.093 2.646 1.00 30.21 H new ATOM 0 HE2 TYR A 40 8.054 7.008 1.014 1.00 61.22 H new ATOM 0 HH TYR A 40 9.682 6.423 2.379 1.00 44.21 H new ATOM 585 N MET A 41 4.664 0.784 -1.202 1.00 23.55 N ATOM 586 CA MET A 41 4.976 -0.657 -1.078 1.00 64.53 C ATOM 587 C MET A 41 5.467 -1.235 -2.420 1.00 51.31 C ATOM 588 O MET A 41 6.309 -2.143 -2.449 1.00 23.43 O ATOM 589 CB MET A 41 3.742 -1.444 -0.547 1.00 45.13 C ATOM 590 CG MET A 41 3.910 -2.974 -0.541 1.00 74.40 C ATOM 591 SD MET A 41 2.601 -3.827 0.354 1.00 2.41 S ATOM 592 CE MET A 41 3.039 -3.508 2.065 1.00 43.41 C ATOM 0 H MET A 41 3.669 0.997 -1.137 1.00 23.55 H new ATOM 0 HA MET A 41 5.784 -0.767 -0.355 1.00 64.53 H new ATOM 0 HB2 MET A 41 3.525 -1.112 0.468 1.00 45.13 H new ATOM 0 HB3 MET A 41 2.875 -1.189 -1.157 1.00 45.13 H new ATOM 0 HG2 MET A 41 3.933 -3.335 -1.569 1.00 74.40 H new ATOM 0 HG3 MET A 41 4.871 -3.226 -0.093 1.00 74.40 H new ATOM 0 HE1 MET A 41 2.703 -4.337 2.687 1.00 43.41 H new ATOM 0 HE2 MET A 41 4.121 -3.406 2.151 1.00 43.41 H new ATOM 0 HE3 MET A 41 2.560 -2.587 2.398 1.00 43.41 H new ATOM 602 N LYS A 42 4.932 -0.685 -3.526 1.00 75.40 N ATOM 603 CA LYS A 42 5.367 -1.025 -4.894 1.00 4.13 C ATOM 604 C LYS A 42 6.867 -0.697 -5.084 1.00 25.22 C ATOM 605 O LYS A 42 7.597 -1.431 -5.763 1.00 73.55 O ATOM 606 CB LYS A 42 4.487 -0.259 -5.927 1.00 23.22 C ATOM 607 CG LYS A 42 4.813 -0.535 -7.411 1.00 72.31 C ATOM 608 CD LYS A 42 4.557 -2.004 -7.822 1.00 25.40 C ATOM 609 CE LYS A 42 5.012 -2.300 -9.260 1.00 51.23 C ATOM 610 NZ LYS A 42 4.684 -3.693 -9.664 1.00 63.44 N ATOM 0 H LYS A 42 4.185 0.009 -3.496 1.00 75.40 H new ATOM 0 HA LYS A 42 5.241 -2.095 -5.056 1.00 4.13 H new ATOM 0 HB2 LYS A 42 3.442 -0.515 -5.749 1.00 23.22 H new ATOM 0 HB3 LYS A 42 4.589 0.811 -5.743 1.00 23.22 H new ATOM 0 HG2 LYS A 42 4.211 0.122 -8.038 1.00 72.31 H new ATOM 0 HG3 LYS A 42 5.857 -0.287 -7.600 1.00 72.31 H new ATOM 0 HD2 LYS A 42 5.082 -2.667 -7.134 1.00 25.40 H new ATOM 0 HD3 LYS A 42 3.494 -2.224 -7.728 1.00 25.40 H new ATOM 0 HE2 LYS A 42 4.533 -1.600 -9.945 1.00 51.23 H new ATOM 0 HE3 LYS A 42 6.087 -2.141 -9.342 1.00 51.23 H new ATOM 0 HZ1 LYS A 42 5.006 -3.856 -10.639 1.00 63.44 H new ATOM 0 HZ2 LYS A 42 5.161 -4.361 -9.026 1.00 63.44 H new ATOM 0 HZ3 LYS A 42 3.655 -3.837 -9.610 1.00 63.44 H new ATOM 624 N LEU A 43 7.305 0.404 -4.455 1.00 10.55 N ATOM 625 CA LEU A 43 8.697 0.862 -4.494 1.00 51.24 C ATOM 626 C LEU A 43 9.575 0.097 -3.475 1.00 31.34 C ATOM 627 O LEU A 43 10.336 -0.798 -3.843 1.00 2.41 O ATOM 628 CB LEU A 43 8.745 2.396 -4.229 1.00 74.32 C ATOM 629 CG LEU A 43 8.130 3.313 -5.334 1.00 52.41 C ATOM 630 CD1 LEU A 43 8.005 4.777 -4.840 1.00 2.43 C ATOM 631 CD2 LEU A 43 8.963 3.229 -6.639 1.00 63.04 C ATOM 0 H LEU A 43 6.695 1.005 -3.901 1.00 10.55 H new ATOM 0 HA LEU A 43 9.104 0.656 -5.484 1.00 51.24 H new ATOM 0 HB2 LEU A 43 8.227 2.597 -3.291 1.00 74.32 H new ATOM 0 HB3 LEU A 43 9.786 2.685 -4.086 1.00 74.32 H new ATOM 0 HG LEU A 43 7.124 2.954 -5.552 1.00 52.41 H new ATOM 0 HD11 LEU A 43 7.574 5.392 -5.630 1.00 2.43 H new ATOM 0 HD12 LEU A 43 7.361 4.811 -3.961 1.00 2.43 H new ATOM 0 HD13 LEU A 43 8.992 5.159 -4.581 1.00 2.43 H new ATOM 0 HD21 LEU A 43 8.519 3.875 -7.396 1.00 63.04 H new ATOM 0 HD22 LEU A 43 9.985 3.553 -6.440 1.00 63.04 H new ATOM 0 HD23 LEU A 43 8.972 2.200 -6.999 1.00 63.04 H new ATOM 643 N HIS A 44 9.421 0.434 -2.186 1.00 21.05 N ATOM 644 CA HIS A 44 10.394 0.082 -1.126 1.00 14.21 C ATOM 645 C HIS A 44 10.082 -1.267 -0.445 1.00 34.45 C ATOM 646 O HIS A 44 10.816 -1.687 0.460 1.00 1.31 O ATOM 647 CB HIS A 44 10.445 1.235 -0.083 1.00 51.25 C ATOM 648 CG HIS A 44 10.746 2.580 -0.703 1.00 70.32 C ATOM 649 ND1 HIS A 44 12.010 2.959 -1.106 1.00 60.25 N ATOM 650 CD2 HIS A 44 9.926 3.605 -1.062 1.00 33.32 C ATOM 651 CE1 HIS A 44 11.951 4.141 -1.688 1.00 62.13 C ATOM 652 NE2 HIS A 44 10.705 4.558 -1.668 1.00 73.33 N ATOM 0 H HIS A 44 8.618 0.960 -1.842 1.00 21.05 H new ATOM 0 HA HIS A 44 11.370 -0.042 -1.594 1.00 14.21 H new ATOM 0 HB2 HIS A 44 9.490 1.288 0.439 1.00 51.25 H new ATOM 0 HB3 HIS A 44 11.205 1.008 0.665 1.00 51.25 H new ATOM 0 HD2 HIS A 44 8.860 3.658 -0.900 1.00 33.32 H new ATOM 0 HE1 HIS A 44 12.788 4.677 -2.111 1.00 62.13 H new ATOM 0 HE2 HIS A 44 10.371 5.446 -2.042 1.00 73.33 H new ATOM 661 N GLY A 45 8.996 -1.943 -0.876 1.00 55.22 N ATOM 662 CA GLY A 45 8.596 -3.247 -0.319 1.00 34.34 C ATOM 663 C GLY A 45 7.651 -3.113 0.875 1.00 73.11 C ATOM 664 O GLY A 45 6.674 -3.862 0.998 1.00 11.01 O ATOM 0 H GLY A 45 8.379 -1.602 -1.613 1.00 55.22 H new ATOM 0 HA2 GLY A 45 8.111 -3.836 -1.097 1.00 34.34 H new ATOM 0 HA3 GLY A 45 9.487 -3.795 -0.013 1.00 34.34 H new ATOM 668 N VAL A 46 7.971 -2.170 1.771 1.00 53.14 N ATOM 669 CA VAL A 46 7.132 -1.810 2.929 1.00 11.05 C ATOM 670 C VAL A 46 6.234 -0.593 2.574 1.00 1.14 C ATOM 671 O VAL A 46 6.573 0.160 1.645 1.00 74.14 O ATOM 672 CB VAL A 46 8.035 -1.483 4.179 1.00 53.21 C ATOM 673 CG1 VAL A 46 8.868 -2.720 4.604 1.00 13.33 C ATOM 674 CG2 VAL A 46 8.949 -0.259 3.912 1.00 11.14 C ATOM 0 H VAL A 46 8.832 -1.626 1.714 1.00 53.14 H new ATOM 0 HA VAL A 46 6.493 -2.657 3.179 1.00 11.05 H new ATOM 0 HB VAL A 46 7.373 -1.225 5.005 1.00 53.21 H new ATOM 0 HG11 VAL A 46 9.482 -2.466 5.468 1.00 13.33 H new ATOM 0 HG12 VAL A 46 8.197 -3.539 4.863 1.00 13.33 H new ATOM 0 HG13 VAL A 46 9.512 -3.026 3.779 1.00 13.33 H new ATOM 0 HG21 VAL A 46 9.558 -0.061 4.794 1.00 11.14 H new ATOM 0 HG22 VAL A 46 9.598 -0.468 3.062 1.00 11.14 H new ATOM 0 HG23 VAL A 46 8.334 0.614 3.692 1.00 11.14 H new ATOM 684 N PRO A 47 5.075 -0.375 3.295 1.00 12.44 N ATOM 685 CA PRO A 47 4.182 0.780 3.042 1.00 72.20 C ATOM 686 C PRO A 47 4.682 2.055 3.766 1.00 70.13 C ATOM 687 O PRO A 47 5.802 2.074 4.293 1.00 2.11 O ATOM 688 CB PRO A 47 2.838 0.273 3.608 1.00 64.14 C ATOM 689 CG PRO A 47 3.223 -0.568 4.787 1.00 14.52 C ATOM 690 CD PRO A 47 4.555 -1.211 4.423 1.00 32.13 C ATOM 0 HA PRO A 47 4.125 1.077 1.995 1.00 72.20 H new ATOM 0 HB2 PRO A 47 2.194 1.101 3.904 1.00 64.14 H new ATOM 0 HB3 PRO A 47 2.289 -0.309 2.867 1.00 64.14 H new ATOM 0 HG2 PRO A 47 3.316 0.040 5.687 1.00 14.52 H new ATOM 0 HG3 PRO A 47 2.466 -1.325 4.990 1.00 14.52 H new ATOM 0 HD2 PRO A 47 5.242 -1.208 5.269 1.00 32.13 H new ATOM 0 HD3 PRO A 47 4.425 -2.250 4.121 1.00 32.13 H new ATOM 698 N ARG A 48 3.852 3.110 3.775 1.00 32.42 N ATOM 699 CA ARG A 48 4.211 4.406 4.394 1.00 43.35 C ATOM 700 C ARG A 48 4.199 4.322 5.941 1.00 35.23 C ATOM 701 O ARG A 48 3.149 4.064 6.527 1.00 13.11 O ATOM 702 CB ARG A 48 3.264 5.529 3.885 1.00 75.40 C ATOM 703 CG ARG A 48 3.603 5.997 2.465 1.00 52.24 C ATOM 704 CD ARG A 48 2.705 7.123 1.943 1.00 2.53 C ATOM 705 NE ARG A 48 3.138 7.579 0.603 1.00 23.42 N ATOM 706 CZ ARG A 48 3.455 8.845 0.264 1.00 1.23 C ATOM 707 NH1 ARG A 48 3.409 9.834 1.158 1.00 54.22 N ATOM 708 NH2 ARG A 48 3.826 9.101 -0.981 1.00 54.53 N ATOM 0 H ARG A 48 2.921 3.095 3.359 1.00 32.42 H new ATOM 0 HA ARG A 48 5.230 4.652 4.094 1.00 43.35 H new ATOM 0 HB2 ARG A 48 2.236 5.168 3.907 1.00 75.40 H new ATOM 0 HB3 ARG A 48 3.318 6.379 4.565 1.00 75.40 H new ATOM 0 HG2 ARG A 48 4.639 6.335 2.444 1.00 52.24 H new ATOM 0 HG3 ARG A 48 3.531 5.146 1.787 1.00 52.24 H new ATOM 0 HD2 ARG A 48 1.673 6.775 1.895 1.00 2.53 H new ATOM 0 HD3 ARG A 48 2.727 7.961 2.639 1.00 2.53 H new ATOM 0 HE ARG A 48 3.202 6.872 -0.130 1.00 23.42 H new ATOM 0 HH11 ARG A 48 3.130 9.640 2.120 1.00 54.22 H new ATOM 0 HH12 ARG A 48 3.653 10.785 0.880 1.00 54.22 H new ATOM 0 HH21 ARG A 48 3.868 8.346 -1.666 1.00 54.53 H new ATOM 0 HH22 ARG A 48 4.069 10.053 -1.255 1.00 54.53 H new ATOM 722 N PRO A 49 5.373 4.540 6.618 1.00 72.42 N ATOM 723 CA PRO A 49 5.453 4.548 8.087 1.00 62.23 C ATOM 724 C PRO A 49 4.953 5.899 8.655 1.00 30.21 C ATOM 725 O PRO A 49 5.418 6.970 8.234 1.00 5.45 O ATOM 726 CB PRO A 49 6.959 4.300 8.357 1.00 33.11 C ATOM 727 CG PRO A 49 7.679 4.864 7.161 1.00 31.30 C ATOM 728 CD PRO A 49 6.703 4.808 5.991 1.00 34.42 C ATOM 0 HA PRO A 49 4.824 3.800 8.571 1.00 62.23 H new ATOM 0 HB2 PRO A 49 7.279 4.791 9.276 1.00 33.11 H new ATOM 0 HB3 PRO A 49 7.167 3.237 8.475 1.00 33.11 H new ATOM 0 HG2 PRO A 49 7.997 5.889 7.350 1.00 31.30 H new ATOM 0 HG3 PRO A 49 8.577 4.286 6.943 1.00 31.30 H new ATOM 0 HD2 PRO A 49 6.697 5.746 5.435 1.00 34.42 H new ATOM 0 HD3 PRO A 49 6.974 4.022 5.287 1.00 34.42 H new ATOM 736 N LEU A 50 3.984 5.840 9.581 1.00 74.54 N ATOM 737 CA LEU A 50 3.372 7.045 10.180 1.00 71.02 C ATOM 738 C LEU A 50 4.294 7.651 11.258 1.00 71.31 C ATOM 739 O LEU A 50 4.970 6.916 11.989 1.00 44.43 O ATOM 740 CB LEU A 50 1.975 6.713 10.768 1.00 11.41 C ATOM 741 CG LEU A 50 0.910 6.174 9.749 1.00 53.50 C ATOM 742 CD1 LEU A 50 -0.445 5.901 10.446 1.00 12.13 C ATOM 743 CD2 LEU A 50 0.733 7.132 8.542 1.00 53.13 C ATOM 0 H LEU A 50 3.602 4.964 9.937 1.00 74.54 H new ATOM 0 HA LEU A 50 3.242 7.789 9.394 1.00 71.02 H new ATOM 0 HB2 LEU A 50 2.102 5.972 11.557 1.00 11.41 H new ATOM 0 HB3 LEU A 50 1.577 7.613 11.237 1.00 11.41 H new ATOM 0 HG LEU A 50 1.285 5.227 9.361 1.00 53.50 H new ATOM 0 HD11 LEU A 50 -1.162 5.529 9.714 1.00 12.13 H new ATOM 0 HD12 LEU A 50 -0.307 5.157 11.230 1.00 12.13 H new ATOM 0 HD13 LEU A 50 -0.821 6.825 10.885 1.00 12.13 H new ATOM 0 HD21 LEU A 50 -0.012 6.724 7.860 1.00 53.13 H new ATOM 0 HD22 LEU A 50 0.403 8.108 8.898 1.00 53.13 H new ATOM 0 HD23 LEU A 50 1.684 7.238 8.019 1.00 53.13 H new ATOM 755 N ALA A 51 4.327 8.995 11.323 1.00 25.24 N ATOM 756 CA ALA A 51 5.154 9.743 12.285 1.00 64.04 C ATOM 757 C ALA A 51 4.568 9.647 13.709 1.00 35.34 C ATOM 758 O ALA A 51 3.368 9.887 13.905 1.00 75.50 O ATOM 759 CB ALA A 51 5.274 11.211 11.837 1.00 41.40 C ATOM 0 H ALA A 51 3.778 9.594 10.707 1.00 25.24 H new ATOM 0 HA ALA A 51 6.150 9.301 12.310 1.00 64.04 H new ATOM 0 HB1 ALA A 51 5.887 11.761 12.552 1.00 41.40 H new ATOM 0 HB2 ALA A 51 5.739 11.254 10.852 1.00 41.40 H new ATOM 0 HB3 ALA A 51 4.282 11.659 11.790 1.00 41.40 H new ATOM 765 N MET A 52 5.420 9.282 14.688 1.00 45.04 N ATOM 766 CA MET A 52 5.026 9.180 16.102 1.00 51.02 C ATOM 767 C MET A 52 5.285 10.522 16.814 1.00 31.22 C ATOM 768 O MET A 52 6.438 10.940 16.984 1.00 64.11 O ATOM 769 CB MET A 52 5.778 8.009 16.800 1.00 74.12 C ATOM 770 CG MET A 52 5.466 7.862 18.301 1.00 61.34 C ATOM 771 SD MET A 52 6.180 6.376 19.045 1.00 5.33 S ATOM 772 CE MET A 52 5.211 5.055 18.302 1.00 72.01 C ATOM 0 H MET A 52 6.399 9.051 14.518 1.00 45.04 H new ATOM 0 HA MET A 52 3.960 8.962 16.161 1.00 51.02 H new ATOM 0 HB2 MET A 52 5.524 7.077 16.295 1.00 74.12 H new ATOM 0 HB3 MET A 52 6.851 8.156 16.676 1.00 74.12 H new ATOM 0 HG2 MET A 52 5.840 8.739 18.829 1.00 61.34 H new ATOM 0 HG3 MET A 52 4.385 7.844 18.439 1.00 61.34 H new ATOM 0 HE1 MET A 52 5.404 4.121 18.830 1.00 72.01 H new ATOM 0 HE2 MET A 52 4.151 5.299 18.371 1.00 72.01 H new ATOM 0 HE3 MET A 52 5.491 4.944 17.254 1.00 72.01 H new ATOM 782 N ARG A 53 4.186 11.207 17.168 1.00 24.05 N ATOM 783 CA ARG A 53 4.213 12.421 17.996 1.00 71.51 C ATOM 784 C ARG A 53 4.450 12.032 19.463 1.00 2.35 C ATOM 785 O ARG A 53 5.343 12.572 20.126 1.00 34.32 O ATOM 786 CB ARG A 53 2.878 13.198 17.835 1.00 73.45 C ATOM 787 CG ARG A 53 2.669 13.829 16.435 1.00 22.30 C ATOM 788 CD ARG A 53 3.702 14.927 16.118 1.00 75.42 C ATOM 789 NE ARG A 53 3.673 15.992 17.140 1.00 60.41 N ATOM 790 CZ ARG A 53 4.741 16.564 17.718 1.00 35.51 C ATOM 791 NH1 ARG A 53 5.972 16.210 17.396 1.00 25.34 N ATOM 792 NH2 ARG A 53 4.564 17.494 18.638 1.00 14.12 N ATOM 0 H ARG A 53 3.246 10.930 16.885 1.00 24.05 H new ATOM 0 HA ARG A 53 5.026 13.071 17.673 1.00 71.51 H new ATOM 0 HB2 ARG A 53 2.050 12.520 18.042 1.00 73.45 H new ATOM 0 HB3 ARG A 53 2.838 13.988 18.585 1.00 73.45 H new ATOM 0 HG2 ARG A 53 2.730 13.049 15.676 1.00 22.30 H new ATOM 0 HG3 ARG A 53 1.666 14.252 16.378 1.00 22.30 H new ATOM 0 HD2 ARG A 53 4.700 14.490 16.071 1.00 75.42 H new ATOM 0 HD3 ARG A 53 3.495 15.354 15.137 1.00 75.42 H new ATOM 0 HE ARG A 53 2.755 16.325 17.435 1.00 60.41 H new ATOM 0 HH11 ARG A 53 6.128 15.487 16.694 1.00 25.34 H new ATOM 0 HH12 ARG A 53 6.767 16.660 17.850 1.00 25.34 H new ATOM 0 HH21 ARG A 53 3.620 17.774 18.906 1.00 14.12 H new ATOM 0 HH22 ARG A 53 5.371 17.933 19.081 1.00 14.12 H new ATOM 806 N LYS A 54 3.629 11.076 19.942 1.00 62.52 N ATOM 807 CA LYS A 54 3.737 10.484 21.291 1.00 22.25 C ATOM 808 C LYS A 54 3.457 8.977 21.213 1.00 0.11 C ATOM 809 O LYS A 54 2.670 8.525 20.367 1.00 3.21 O ATOM 810 CB LYS A 54 2.762 11.154 22.309 1.00 73.13 C ATOM 811 CG LYS A 54 3.058 12.648 22.604 1.00 52.34 C ATOM 812 CD LYS A 54 2.307 13.188 23.840 1.00 72.12 C ATOM 813 CE LYS A 54 2.696 12.451 25.139 1.00 11.33 C ATOM 814 NZ LYS A 54 2.099 13.080 26.343 1.00 41.10 N ATOM 0 H LYS A 54 2.861 10.688 19.395 1.00 62.52 H new ATOM 0 HA LYS A 54 4.751 10.659 21.650 1.00 22.25 H new ATOM 0 HB2 LYS A 54 1.745 11.068 21.927 1.00 73.13 H new ATOM 0 HB3 LYS A 54 2.799 10.599 23.246 1.00 73.13 H new ATOM 0 HG2 LYS A 54 4.130 12.776 22.755 1.00 52.34 H new ATOM 0 HG3 LYS A 54 2.785 13.244 21.733 1.00 52.34 H new ATOM 0 HD2 LYS A 54 2.518 14.251 23.953 1.00 72.12 H new ATOM 0 HD3 LYS A 54 1.233 13.091 23.679 1.00 72.12 H new ATOM 0 HE2 LYS A 54 2.372 11.412 25.076 1.00 11.33 H new ATOM 0 HE3 LYS A 54 3.782 12.441 25.237 1.00 11.33 H new ATOM 0 HZ1 LYS A 54 2.388 12.551 27.190 1.00 41.10 H new ATOM 0 HZ2 LYS A 54 2.428 14.064 26.420 1.00 41.10 H new ATOM 0 HZ3 LYS A 54 1.062 13.067 26.264 1.00 41.10 H new ATOM 828 N GLU A 55 4.120 8.210 22.100 1.00 60.43 N ATOM 829 CA GLU A 55 3.951 6.749 22.193 1.00 51.40 C ATOM 830 C GLU A 55 2.688 6.411 23.021 1.00 40.24 C ATOM 831 O GLU A 55 2.732 6.290 24.254 1.00 32.42 O ATOM 832 CB GLU A 55 5.244 6.071 22.768 1.00 13.51 C ATOM 833 CG GLU A 55 5.819 6.713 24.048 1.00 41.55 C ATOM 834 CD GLU A 55 7.058 5.987 24.593 1.00 74.23 C ATOM 835 OE1 GLU A 55 8.123 6.058 23.946 1.00 63.52 O ATOM 836 OE2 GLU A 55 6.967 5.330 25.654 1.00 61.43 O ATOM 0 H GLU A 55 4.788 8.587 22.772 1.00 60.43 H new ATOM 0 HA GLU A 55 3.805 6.342 21.192 1.00 51.40 H new ATOM 0 HB2 GLU A 55 5.022 5.024 22.976 1.00 13.51 H new ATOM 0 HB3 GLU A 55 6.015 6.087 21.997 1.00 13.51 H new ATOM 0 HG2 GLU A 55 6.078 7.751 23.840 1.00 41.55 H new ATOM 0 HG3 GLU A 55 5.047 6.725 24.817 1.00 41.55 H new ATOM 843 N GLY A 56 1.544 6.348 22.319 1.00 75.42 N ATOM 844 CA GLY A 56 0.269 5.935 22.911 1.00 52.55 C ATOM 845 C GLY A 56 0.160 4.420 23.041 1.00 23.42 C ATOM 846 O GLY A 56 0.719 3.681 22.218 1.00 54.14 O ATOM 0 H GLY A 56 1.481 6.582 21.328 1.00 75.42 H new ATOM 0 HA2 GLY A 56 0.162 6.391 23.895 1.00 52.55 H new ATOM 0 HA3 GLY A 56 -0.552 6.306 22.297 1.00 52.55 H new ATOM 850 N ILE A 57 -0.547 3.952 24.085 1.00 44.35 N ATOM 851 CA ILE A 57 -0.717 2.515 24.354 1.00 41.40 C ATOM 852 C ILE A 57 -1.817 1.920 23.440 1.00 75.34 C ATOM 853 O ILE A 57 -2.901 2.500 23.281 1.00 50.31 O ATOM 854 CB ILE A 57 -1.007 2.239 25.883 1.00 22.34 C ATOM 855 CG1 ILE A 57 -1.033 0.702 26.197 1.00 4.04 C ATOM 856 CG2 ILE A 57 -2.316 2.926 26.354 1.00 42.00 C ATOM 857 CD1 ILE A 57 0.249 -0.051 25.856 1.00 65.42 C ATOM 0 H ILE A 57 -1.014 4.556 24.762 1.00 44.35 H new ATOM 0 HA ILE A 57 0.221 2.012 24.119 1.00 41.40 H new ATOM 0 HB ILE A 57 -0.184 2.679 26.447 1.00 22.34 H new ATOM 0 HG12 ILE A 57 -1.243 0.567 27.258 1.00 4.04 H new ATOM 0 HG13 ILE A 57 -1.859 0.249 25.648 1.00 4.04 H new ATOM 0 HG21 ILE A 57 -2.480 2.712 27.410 1.00 42.00 H new ATOM 0 HG22 ILE A 57 -2.233 4.003 26.211 1.00 42.00 H new ATOM 0 HG23 ILE A 57 -3.156 2.546 25.773 1.00 42.00 H new ATOM 0 HD11 ILE A 57 0.131 -1.104 26.110 1.00 65.42 H new ATOM 0 HD12 ILE A 57 0.455 0.045 24.790 1.00 65.42 H new ATOM 0 HD13 ILE A 57 1.079 0.368 26.425 1.00 65.42 H new ATOM 869 N GLN A 58 -1.508 0.769 22.824 1.00 54.10 N ATOM 870 CA GLN A 58 -2.401 0.108 21.863 1.00 23.03 C ATOM 871 C GLN A 58 -2.343 -1.417 22.059 1.00 34.54 C ATOM 872 O GLN A 58 -1.537 -2.119 21.435 1.00 42.41 O ATOM 873 CB GLN A 58 -2.043 0.534 20.402 1.00 33.10 C ATOM 874 CG GLN A 58 -2.969 -0.030 19.293 1.00 72.13 C ATOM 875 CD GLN A 58 -4.454 0.277 19.518 1.00 24.23 C ATOM 876 OE1 GLN A 58 -4.973 1.301 19.076 1.00 5.21 O ATOM 877 NE2 GLN A 58 -5.148 -0.628 20.192 1.00 54.13 N ATOM 0 H GLN A 58 -0.631 0.271 22.979 1.00 54.10 H new ATOM 0 HA GLN A 58 -3.429 0.424 22.043 1.00 23.03 H new ATOM 0 HB2 GLN A 58 -2.060 1.622 20.346 1.00 33.10 H new ATOM 0 HB3 GLN A 58 -1.021 0.220 20.191 1.00 33.10 H new ATOM 0 HG2 GLN A 58 -2.663 0.382 18.331 1.00 72.13 H new ATOM 0 HG3 GLN A 58 -2.835 -1.110 19.234 1.00 72.13 H new ATOM 0 HE21 GLN A 58 -4.686 -1.466 20.545 1.00 54.13 H new ATOM 0 HE22 GLN A 58 -6.144 -0.487 20.358 1.00 54.13 H new ATOM 886 N THR A 59 -3.157 -1.904 23.011 1.00 13.24 N ATOM 887 CA THR A 59 -3.452 -3.333 23.178 1.00 62.22 C ATOM 888 C THR A 59 -4.980 -3.492 23.226 1.00 32.32 C ATOM 889 O THR A 59 -5.575 -3.611 24.304 1.00 43.42 O ATOM 890 CB THR A 59 -2.766 -3.945 24.457 1.00 33.34 C ATOM 891 OG1 THR A 59 -3.121 -3.192 25.630 1.00 73.10 O ATOM 892 CG2 THR A 59 -1.234 -3.983 24.316 1.00 1.22 C ATOM 0 H THR A 59 -3.632 -1.310 23.691 1.00 13.24 H new ATOM 0 HA THR A 59 -3.039 -3.888 22.336 1.00 62.22 H new ATOM 0 HB THR A 59 -3.127 -4.968 24.559 1.00 33.34 H new ATOM 0 HG1 THR A 59 -4.089 -3.038 25.639 1.00 73.10 H new ATOM 0 HG21 THR A 59 -0.796 -4.411 25.218 1.00 1.22 H new ATOM 0 HG22 THR A 59 -0.963 -4.594 23.455 1.00 1.22 H new ATOM 0 HG23 THR A 59 -0.856 -2.970 24.175 1.00 1.22 H new ATOM 900 N ARG A 60 -5.599 -3.408 22.023 1.00 34.02 N ATOM 901 CA ARG A 60 -7.069 -3.383 21.831 1.00 60.04 C ATOM 902 C ARG A 60 -7.705 -2.137 22.494 1.00 63.34 C ATOM 903 O ARG A 60 -8.890 -2.129 22.854 1.00 52.10 O ATOM 904 CB ARG A 60 -7.715 -4.715 22.297 1.00 2.43 C ATOM 905 CG ARG A 60 -7.260 -5.928 21.462 1.00 52.34 C ATOM 906 CD ARG A 60 -7.976 -7.226 21.842 1.00 52.24 C ATOM 907 NE ARG A 60 -7.632 -8.322 20.914 1.00 44.13 N ATOM 908 CZ ARG A 60 -8.412 -9.373 20.636 1.00 53.41 C ATOM 909 NH1 ARG A 60 -9.608 -9.518 21.214 1.00 35.45 N ATOM 910 NH2 ARG A 60 -7.993 -10.274 19.759 1.00 22.13 N ATOM 0 H ARG A 60 -5.082 -3.355 21.145 1.00 34.02 H new ATOM 0 HA ARG A 60 -7.273 -3.296 20.764 1.00 60.04 H new ATOM 0 HB2 ARG A 60 -7.465 -4.887 23.344 1.00 2.43 H new ATOM 0 HB3 ARG A 60 -8.800 -4.627 22.238 1.00 2.43 H new ATOM 0 HG2 ARG A 60 -7.435 -5.720 20.406 1.00 52.34 H new ATOM 0 HG3 ARG A 60 -6.186 -6.064 21.586 1.00 52.34 H new ATOM 0 HD2 ARG A 60 -7.704 -7.509 22.859 1.00 52.24 H new ATOM 0 HD3 ARG A 60 -9.054 -7.065 21.834 1.00 52.24 H new ATOM 0 HE ARG A 60 -6.726 -8.274 20.447 1.00 44.13 H new ATOM 0 HH11 ARG A 60 -9.941 -8.821 21.880 1.00 35.45 H new ATOM 0 HH12 ARG A 60 -10.188 -10.326 20.989 1.00 35.45 H new ATOM 0 HH21 ARG A 60 -7.086 -10.161 19.306 1.00 22.13 H new ATOM 0 HH22 ARG A 60 -8.577 -11.080 19.537 1.00 22.13 H new ATOM 924 N LYS A 61 -6.882 -1.070 22.603 1.00 21.51 N ATOM 925 CA LYS A 61 -7.303 0.242 23.110 1.00 11.01 C ATOM 926 C LYS A 61 -8.022 0.989 21.976 1.00 73.03 C ATOM 927 O LYS A 61 -7.381 1.602 21.111 1.00 12.52 O ATOM 928 CB LYS A 61 -6.059 1.033 23.616 1.00 34.13 C ATOM 929 CG LYS A 61 -6.346 2.390 24.306 1.00 53.25 C ATOM 930 CD LYS A 61 -7.206 2.255 25.584 1.00 44.42 C ATOM 931 CE LYS A 61 -7.439 3.609 26.280 1.00 42.02 C ATOM 932 NZ LYS A 61 -8.194 4.573 25.433 1.00 73.14 N ATOM 0 H LYS A 61 -5.898 -1.103 22.337 1.00 21.51 H new ATOM 0 HA LYS A 61 -7.987 0.131 23.951 1.00 11.01 H new ATOM 0 HB2 LYS A 61 -5.513 0.401 24.316 1.00 34.13 H new ATOM 0 HB3 LYS A 61 -5.399 1.213 22.767 1.00 34.13 H new ATOM 0 HG2 LYS A 61 -5.400 2.867 24.561 1.00 53.25 H new ATOM 0 HG3 LYS A 61 -6.855 3.048 23.601 1.00 53.25 H new ATOM 0 HD2 LYS A 61 -8.168 1.812 25.326 1.00 44.42 H new ATOM 0 HD3 LYS A 61 -6.716 1.572 26.278 1.00 44.42 H new ATOM 0 HE2 LYS A 61 -7.984 3.445 27.209 1.00 42.02 H new ATOM 0 HE3 LYS A 61 -6.476 4.045 26.548 1.00 42.02 H new ATOM 0 HZ1 LYS A 61 -8.395 5.434 25.981 1.00 73.14 H new ATOM 0 HZ2 LYS A 61 -7.626 4.820 24.597 1.00 73.14 H new ATOM 0 HZ3 LYS A 61 -9.089 4.140 25.128 1.00 73.14 H new ATOM 946 N ARG A 62 -9.352 0.866 21.962 1.00 14.44 N ATOM 947 CA ARG A 62 -10.217 1.408 20.902 1.00 12.10 C ATOM 948 C ARG A 62 -11.464 2.060 21.518 1.00 2.50 C ATOM 949 O ARG A 62 -11.562 2.178 22.747 1.00 12.22 O ATOM 950 CB ARG A 62 -10.618 0.256 19.936 1.00 65.53 C ATOM 951 CG ARG A 62 -11.336 -0.937 20.628 1.00 41.42 C ATOM 952 CD ARG A 62 -11.704 -2.075 19.662 1.00 74.13 C ATOM 953 NE ARG A 62 -12.325 -3.211 20.379 1.00 4.23 N ATOM 954 CZ ARG A 62 -12.831 -4.311 19.800 1.00 72.52 C ATOM 955 NH1 ARG A 62 -12.813 -4.454 18.482 1.00 40.43 N ATOM 956 NH2 ARG A 62 -13.326 -5.280 20.559 1.00 41.24 N ATOM 0 H ARG A 62 -9.869 0.381 22.695 1.00 14.44 H new ATOM 0 HA ARG A 62 -9.678 2.173 20.342 1.00 12.10 H new ATOM 0 HB2 ARG A 62 -11.271 0.658 19.161 1.00 65.53 H new ATOM 0 HB3 ARG A 62 -9.722 -0.114 19.438 1.00 65.53 H new ATOM 0 HG2 ARG A 62 -10.692 -1.332 21.414 1.00 41.42 H new ATOM 0 HG3 ARG A 62 -12.243 -0.574 21.112 1.00 41.42 H new ATOM 0 HD2 ARG A 62 -12.392 -1.702 18.903 1.00 74.13 H new ATOM 0 HD3 ARG A 62 -10.809 -2.416 19.142 1.00 74.13 H new ATOM 0 HE ARG A 62 -12.372 -3.153 21.396 1.00 4.23 H new ATOM 0 HH11 ARG A 62 -12.411 -3.723 17.895 1.00 40.43 H new ATOM 0 HH12 ARG A 62 -13.201 -5.295 18.055 1.00 40.43 H new ATOM 0 HH21 ARG A 62 -13.320 -5.186 21.575 1.00 41.24 H new ATOM 0 HH22 ARG A 62 -13.712 -6.119 20.127 1.00 41.24 H new ATOM 970 N LYS A 63 -12.405 2.458 20.636 1.00 53.15 N ATOM 971 CA LYS A 63 -13.705 3.046 20.998 1.00 32.03 C ATOM 972 C LYS A 63 -13.515 4.357 21.823 1.00 42.01 C ATOM 973 O LYS A 63 -13.167 5.391 21.208 1.00 44.21 O ATOM 974 CB LYS A 63 -14.619 1.974 21.693 1.00 5.42 C ATOM 975 CG LYS A 63 -16.067 2.437 21.971 1.00 50.55 C ATOM 976 CD LYS A 63 -16.827 2.828 20.685 1.00 51.12 C ATOM 977 CE LYS A 63 -18.217 3.387 20.988 1.00 33.45 C ATOM 978 NZ LYS A 63 -18.917 3.820 19.753 1.00 44.02 N ATOM 979 OXT LYS A 63 -13.697 4.359 23.057 1.00 39.39 O ATOM 0 H LYS A 63 -12.275 2.376 19.628 1.00 53.15 H new ATOM 0 HA LYS A 63 -14.233 3.348 20.093 1.00 32.03 H new ATOM 0 HB2 LYS A 63 -14.652 1.083 21.065 1.00 5.42 H new ATOM 0 HB3 LYS A 63 -14.159 1.682 22.637 1.00 5.42 H new ATOM 0 HG2 LYS A 63 -16.608 1.638 22.479 1.00 50.55 H new ATOM 0 HG3 LYS A 63 -16.047 3.290 22.649 1.00 50.55 H new ATOM 0 HD2 LYS A 63 -16.250 3.571 20.135 1.00 51.12 H new ATOM 0 HD3 LYS A 63 -16.920 1.955 20.040 1.00 51.12 H new ATOM 0 HE2 LYS A 63 -18.812 2.628 21.496 1.00 33.45 H new ATOM 0 HE3 LYS A 63 -18.128 4.232 21.671 1.00 33.45 H new ATOM 0 HZ1 LYS A 63 -19.856 4.193 19.999 1.00 44.02 H new ATOM 0 HZ2 LYS A 63 -18.362 4.562 19.282 1.00 44.02 H new ATOM 0 HZ3 LYS A 63 -19.024 3.008 19.112 1.00 44.02 H new TER 993 LYS A 63 HETATM 994 ZN ZN A 101 -2.837 5.389 2.625 1.00 12.23 ZN