USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 471 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 29 ASN : amide:sc= -18.8! C(o=-26!,f=-12!) USER MOD Set 1.2: A 50 ASN : amide:sc= -7.41! C(o=-26!,f=-18!) USER MOD Set 2.1: A 26 LYS NZ :NH3+ -160:sc= -1.74 (180deg=-1.94!) USER MOD Set 2.2: A 52 TYR OH : rot 130:sc= 0 USER MOD Single : A 1 MET CE :methyl -152:sc= -0.871 (180deg=-3.05!) USER MOD Single : A 1 MET N :NH3+ -122:sc= 0.363 (180deg=0.178) USER MOD Single : A 4 TYR OH : rot -89:sc= 0.0783 USER MOD Single : A 9 SER OG : rot 18:sc= 0.742 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00298 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -3.11! C(o=-3.1!,f=-3.3!) USER MOD Single : A 41 LYS NZ :NH3+ 179:sc= -2.2! (180deg=-2.23!) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.00307 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 160:sc= -0.278 USER MOD Single : A 53 ASN : amide:sc= -18.3! C(o=-18!,f=-14!) USER MOD Single : A 54 LYS NZ :NH3+ 146:sc= 0.251 (180deg=0.022) USER MOD Single : A 57 THR OG1 : rot 66:sc= 0.293 USER MOD Single : A 58 THR OG1 : rot -90:sc= 0.233 USER MOD Single : A 59 ASN : amide:sc= -0.0146 X(o=-0.015,f=-0.23) USER MOD Single : A 62 ASN : amide:sc= -23.8! C(o=-24!,f=-34!) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.504 15.121 -9.837 1.00 0.00 N ATOM 2 CA MET A 1 -10.146 14.069 -10.669 1.00 0.00 C ATOM 3 C MET A 1 -10.880 13.053 -9.801 1.00 0.00 C ATOM 4 O MET A 1 -11.036 13.248 -8.596 1.00 0.00 O ATOM 5 CB MET A 1 -9.062 13.374 -11.495 1.00 0.00 C ATOM 6 CG MET A 1 -8.572 12.071 -10.885 1.00 0.00 C ATOM 7 SD MET A 1 -7.801 12.308 -9.271 1.00 0.00 S ATOM 8 CE MET A 1 -6.978 10.732 -9.055 1.00 0.00 C ATOM 0 H1 MET A 1 -9.864 16.055 -10.119 1.00 0.00 H new ATOM 0 H2 MET A 1 -9.725 14.953 -8.835 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.474 15.091 -9.974 1.00 0.00 H new ATOM 0 HA MET A 1 -10.882 14.531 -11.327 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.450 13.174 -12.494 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.216 14.051 -11.612 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.411 11.383 -10.785 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.855 11.604 -11.561 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.891 10.510 -7.991 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.558 9.949 -9.543 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.984 10.777 -9.499 1.00 0.00 H new ATOM 20 N GLU A 2 -11.332 11.967 -10.423 1.00 0.00 N ATOM 21 CA GLU A 2 -12.051 10.921 -9.706 1.00 0.00 C ATOM 22 C GLU A 2 -11.338 9.579 -9.836 1.00 0.00 C ATOM 23 O GLU A 2 -10.469 9.406 -10.689 1.00 0.00 O ATOM 24 CB GLU A 2 -13.480 10.806 -10.237 1.00 0.00 C ATOM 25 CG GLU A 2 -14.472 11.708 -9.520 1.00 0.00 C ATOM 26 CD GLU A 2 -14.365 13.155 -9.960 1.00 0.00 C ATOM 27 OE1 GLU A 2 -13.640 13.426 -10.941 1.00 0.00 O ATOM 28 OE2 GLU A 2 -15.006 14.018 -9.323 1.00 0.00 O ATOM 0 H GLU A 2 -11.213 11.790 -11.420 1.00 0.00 H new ATOM 0 HA GLU A 2 -12.081 11.192 -8.651 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.484 11.048 -11.300 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.810 9.771 -10.145 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -15.484 11.349 -9.706 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -14.304 11.645 -8.445 1.00 0.00 H new ATOM 35 N CYS A 3 -11.716 8.631 -8.985 1.00 0.00 N ATOM 36 CA CYS A 3 -11.117 7.302 -9.002 1.00 0.00 C ATOM 37 C CYS A 3 -12.188 6.222 -8.889 1.00 0.00 C ATOM 38 O CYS A 3 -13.382 6.504 -8.989 1.00 0.00 O ATOM 39 CB CYS A 3 -10.110 7.159 -7.859 1.00 0.00 C ATOM 40 SG CYS A 3 -8.411 7.647 -8.301 1.00 0.00 S ATOM 0 H CYS A 3 -12.436 8.759 -8.274 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.598 7.176 -9.952 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.444 7.765 -7.017 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.103 6.122 -7.522 1.00 0.00 H new ATOM 45 N TYR A 4 -11.754 4.984 -8.678 1.00 0.00 N ATOM 46 CA TYR A 4 -12.675 3.860 -8.550 1.00 0.00 C ATOM 47 C TYR A 4 -12.342 3.021 -7.320 1.00 0.00 C ATOM 48 O TYR A 4 -11.322 2.334 -7.283 1.00 0.00 O ATOM 49 CB TYR A 4 -12.628 2.989 -9.805 1.00 0.00 C ATOM 50 CG TYR A 4 -13.986 2.750 -10.428 1.00 0.00 C ATOM 51 CD1 TYR A 4 -14.826 3.812 -10.736 1.00 0.00 C ATOM 52 CD2 TYR A 4 -14.427 1.462 -10.706 1.00 0.00 C ATOM 53 CE1 TYR A 4 -16.067 3.599 -11.304 1.00 0.00 C ATOM 54 CE2 TYR A 4 -15.668 1.241 -11.274 1.00 0.00 C ATOM 55 CZ TYR A 4 -16.484 2.312 -11.570 1.00 0.00 C ATOM 56 OH TYR A 4 -17.719 2.095 -12.136 1.00 0.00 O ATOM 0 H TYR A 4 -10.769 4.733 -8.592 1.00 0.00 H new ATOM 0 HA TYR A 4 -13.682 4.260 -8.433 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -11.978 3.462 -10.541 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -12.179 2.028 -9.554 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -14.504 4.822 -10.528 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -13.791 0.621 -10.475 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -16.707 4.436 -11.539 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -15.997 0.234 -11.485 1.00 0.00 H new ATOM 0 HH TYR A 4 -18.391 2.001 -11.429 1.00 0.00 H new ATOM 66 N ARG A 5 -13.210 3.085 -6.316 1.00 0.00 N ATOM 67 CA ARG A 5 -13.012 2.334 -5.083 1.00 0.00 C ATOM 68 C ARG A 5 -13.695 0.973 -5.159 1.00 0.00 C ATOM 69 O ARG A 5 -14.493 0.717 -6.061 1.00 0.00 O ATOM 70 CB ARG A 5 -13.552 3.123 -3.889 1.00 0.00 C ATOM 71 CG ARG A 5 -15.042 3.408 -3.973 1.00 0.00 C ATOM 72 CD ARG A 5 -15.318 4.899 -4.089 1.00 0.00 C ATOM 73 NE ARG A 5 -16.039 5.413 -2.927 1.00 0.00 N ATOM 74 CZ ARG A 5 -17.346 5.654 -2.918 1.00 0.00 C ATOM 75 NH1 ARG A 5 -18.071 5.430 -4.006 1.00 0.00 N ATOM 76 NH2 ARG A 5 -17.929 6.119 -1.822 1.00 0.00 N ATOM 0 H ARG A 5 -14.059 3.650 -6.333 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.942 2.176 -4.951 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.348 2.567 -2.974 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.013 4.068 -3.815 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -15.465 2.891 -4.834 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -15.540 3.012 -3.088 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.375 5.435 -4.197 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.899 5.091 -4.991 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.510 5.597 -2.075 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -17.626 5.072 -4.851 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -19.074 5.615 -3.998 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -17.374 6.292 -0.984 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -18.932 6.303 -1.817 1.00 0.00 H new ATOM 90 N CYS A 6 -13.378 0.104 -4.206 1.00 0.00 N ATOM 91 CA CYS A 6 -13.963 -1.231 -4.164 1.00 0.00 C ATOM 92 C CYS A 6 -14.836 -1.404 -2.927 1.00 0.00 C ATOM 93 O CYS A 6 -14.451 -1.016 -1.823 1.00 0.00 O ATOM 94 CB CYS A 6 -12.862 -2.293 -4.179 1.00 0.00 C ATOM 95 SG CYS A 6 -13.376 -3.889 -4.889 1.00 0.00 S ATOM 0 H CYS A 6 -12.719 0.300 -3.452 1.00 0.00 H new ATOM 0 HA CYS A 6 -14.589 -1.354 -5.048 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.013 -1.912 -4.746 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.516 -2.456 -3.158 1.00 0.00 H new ATOM 100 N GLY A 7 -16.015 -1.988 -3.116 1.00 0.00 N ATOM 101 CA GLY A 7 -16.924 -2.201 -2.006 1.00 0.00 C ATOM 102 C GLY A 7 -17.144 -3.671 -1.709 1.00 0.00 C ATOM 103 O GLY A 7 -16.448 -4.531 -2.249 1.00 0.00 O ATOM 0 H GLY A 7 -16.357 -2.318 -4.019 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.528 -1.709 -1.117 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.882 -1.732 -2.230 1.00 0.00 H new ATOM 107 N VAL A 8 -18.113 -3.960 -0.847 1.00 0.00 N ATOM 108 CA VAL A 8 -18.422 -5.336 -0.478 1.00 0.00 C ATOM 109 C VAL A 8 -18.686 -6.190 -1.714 1.00 0.00 C ATOM 110 O VAL A 8 -17.864 -7.027 -2.088 1.00 0.00 O ATOM 111 CB VAL A 8 -19.647 -5.406 0.451 1.00 0.00 C ATOM 112 CG1 VAL A 8 -19.456 -6.485 1.506 1.00 0.00 C ATOM 113 CG2 VAL A 8 -19.904 -4.054 1.099 1.00 0.00 C ATOM 0 H VAL A 8 -18.698 -3.260 -0.391 1.00 0.00 H new ATOM 0 HA VAL A 8 -17.552 -5.725 0.051 1.00 0.00 H new ATOM 0 HB VAL A 8 -20.520 -5.667 -0.147 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -20.332 -6.520 2.154 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -19.326 -7.451 1.019 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -18.573 -6.258 2.103 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -20.774 -4.123 1.752 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -19.033 -3.760 1.684 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -20.090 -3.309 0.325 1.00 0.00 H new ATOM 123 N SER A 9 -19.835 -5.973 -2.343 1.00 0.00 N ATOM 124 CA SER A 9 -20.207 -6.724 -3.537 1.00 0.00 C ATOM 125 C SER A 9 -20.198 -5.825 -4.770 1.00 0.00 C ATOM 126 O SER A 9 -20.761 -6.173 -5.808 1.00 0.00 O ATOM 127 CB SER A 9 -21.591 -7.353 -3.359 1.00 0.00 C ATOM 128 OG SER A 9 -22.194 -7.622 -4.612 1.00 0.00 O ATOM 0 H SER A 9 -20.525 -5.283 -2.046 1.00 0.00 H new ATOM 0 HA SER A 9 -19.472 -7.516 -3.682 1.00 0.00 H new ATOM 0 HB2 SER A 9 -21.503 -8.278 -2.788 1.00 0.00 H new ATOM 0 HB3 SER A 9 -22.227 -6.682 -2.782 1.00 0.00 H new ATOM 0 HG SER A 9 -21.508 -7.623 -5.312 1.00 0.00 H new ATOM 134 N GLY A 10 -19.557 -4.668 -4.646 1.00 0.00 N ATOM 135 CA GLY A 10 -19.486 -3.737 -5.757 1.00 0.00 C ATOM 136 C GLY A 10 -18.132 -3.062 -5.861 1.00 0.00 C ATOM 137 O GLY A 10 -17.778 -2.235 -5.022 1.00 0.00 O ATOM 0 H GLY A 10 -19.085 -4.358 -3.796 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -19.697 -4.267 -6.686 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -20.259 -2.978 -5.641 1.00 0.00 H new ATOM 141 N CYS A 11 -17.374 -3.416 -6.893 1.00 0.00 N ATOM 142 CA CYS A 11 -16.050 -2.838 -7.103 1.00 0.00 C ATOM 143 C CYS A 11 -16.076 -1.811 -8.229 1.00 0.00 C ATOM 144 O CYS A 11 -15.056 -1.550 -8.868 1.00 0.00 O ATOM 145 CB CYS A 11 -15.038 -3.939 -7.426 1.00 0.00 C ATOM 146 SG CYS A 11 -13.337 -3.564 -6.892 1.00 0.00 S ATOM 0 H CYS A 11 -17.653 -4.100 -7.597 1.00 0.00 H new ATOM 0 HA CYS A 11 -15.751 -2.334 -6.184 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -15.361 -4.865 -6.951 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -15.039 -4.115 -8.502 1.00 0.00 H new ATOM 151 N HIS A 12 -17.247 -1.230 -8.468 1.00 0.00 N ATOM 152 CA HIS A 12 -17.406 -0.232 -9.517 1.00 0.00 C ATOM 153 C HIS A 12 -17.915 1.087 -8.944 1.00 0.00 C ATOM 154 O HIS A 12 -18.891 1.653 -9.436 1.00 0.00 O ATOM 155 CB HIS A 12 -18.372 -0.745 -10.584 1.00 0.00 C ATOM 156 CG HIS A 12 -18.195 -2.197 -10.902 1.00 0.00 C ATOM 157 ND1 HIS A 12 -19.106 -3.165 -10.534 1.00 0.00 N ATOM 158 CD2 HIS A 12 -17.203 -2.847 -11.557 1.00 0.00 C ATOM 159 CE1 HIS A 12 -18.681 -4.347 -10.947 1.00 0.00 C ATOM 160 NE2 HIS A 12 -17.530 -4.181 -11.570 1.00 0.00 N ATOM 0 H HIS A 12 -18.100 -1.434 -7.948 1.00 0.00 H new ATOM 0 HA HIS A 12 -16.431 -0.054 -9.970 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -19.395 -0.577 -10.247 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -18.237 -0.163 -11.495 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -16.320 -2.400 -11.988 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -19.190 -5.288 -10.799 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -16.973 -4.923 -11.993 1.00 0.00 H new ATOM 169 N LEU A 13 -17.251 1.568 -7.898 1.00 0.00 N ATOM 170 CA LEU A 13 -17.635 2.812 -7.252 1.00 0.00 C ATOM 171 C LEU A 13 -16.749 3.965 -7.715 1.00 0.00 C ATOM 172 O LEU A 13 -15.537 3.811 -7.858 1.00 0.00 O ATOM 173 CB LEU A 13 -17.534 2.655 -5.738 1.00 0.00 C ATOM 174 CG LEU A 13 -18.455 1.596 -5.133 1.00 0.00 C ATOM 175 CD1 LEU A 13 -17.688 0.307 -4.879 1.00 0.00 C ATOM 176 CD2 LEU A 13 -19.083 2.108 -3.847 1.00 0.00 C ATOM 0 H LEU A 13 -16.441 1.110 -7.480 1.00 0.00 H new ATOM 0 HA LEU A 13 -18.664 3.042 -7.528 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.504 2.407 -5.482 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -17.756 3.616 -5.273 1.00 0.00 H new ATOM 0 HG LEU A 13 -19.254 1.386 -5.844 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -18.359 -0.437 -4.448 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -17.286 -0.069 -5.820 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -16.869 0.501 -4.187 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -19.736 1.341 -3.430 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -18.299 2.346 -3.129 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -19.666 3.004 -4.059 1.00 0.00 H new ATOM 188 N LYS A 14 -17.362 5.121 -7.947 1.00 0.00 N ATOM 189 CA LYS A 14 -16.634 6.297 -8.392 1.00 0.00 C ATOM 190 C LYS A 14 -16.424 7.274 -7.239 1.00 0.00 C ATOM 191 O LYS A 14 -17.384 7.819 -6.694 1.00 0.00 O ATOM 192 CB LYS A 14 -17.396 6.983 -9.521 1.00 0.00 C ATOM 193 CG LYS A 14 -17.416 8.496 -9.404 1.00 0.00 C ATOM 194 CD LYS A 14 -18.710 9.080 -9.947 1.00 0.00 C ATOM 195 CE LYS A 14 -18.771 8.984 -11.463 1.00 0.00 C ATOM 196 NZ LYS A 14 -19.498 10.136 -12.063 1.00 0.00 N ATOM 0 H LYS A 14 -18.365 5.266 -7.833 1.00 0.00 H new ATOM 0 HA LYS A 14 -15.657 5.979 -8.756 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -16.945 6.706 -10.474 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -18.421 6.614 -9.534 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -17.297 8.783 -8.359 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -16.570 8.915 -9.948 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -19.559 8.552 -9.513 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -18.795 10.123 -9.644 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -17.759 8.944 -11.865 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -19.264 8.055 -11.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -19.518 10.033 -13.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -20.472 10.160 -11.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -19.013 11.021 -11.812 1.00 0.00 H new ATOM 210 N ILE A 15 -15.166 7.494 -6.874 1.00 0.00 N ATOM 211 CA ILE A 15 -14.835 8.408 -5.788 1.00 0.00 C ATOM 212 C ILE A 15 -14.353 9.750 -6.330 1.00 0.00 C ATOM 213 O ILE A 15 -13.896 9.844 -7.469 1.00 0.00 O ATOM 214 CB ILE A 15 -13.752 7.812 -4.862 1.00 0.00 C ATOM 215 CG1 ILE A 15 -12.782 8.899 -4.392 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.001 6.699 -5.575 1.00 0.00 C ATOM 217 CD1 ILE A 15 -13.181 9.540 -3.080 1.00 0.00 C ATOM 0 H ILE A 15 -14.359 7.052 -7.314 1.00 0.00 H new ATOM 0 HA ILE A 15 -15.746 8.562 -5.210 1.00 0.00 H new ATOM 0 HB ILE A 15 -14.244 7.393 -3.984 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -11.787 8.466 -4.288 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -12.715 9.671 -5.159 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -12.241 6.289 -4.910 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -13.700 5.911 -5.857 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -12.523 7.098 -6.470 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.448 10.300 -2.809 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -14.162 10.003 -3.185 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -13.220 8.779 -2.300 1.00 0.00 H new ATOM 229 N THR A 16 -14.461 10.788 -5.508 1.00 0.00 N ATOM 230 CA THR A 16 -14.036 12.126 -5.905 1.00 0.00 C ATOM 231 C THR A 16 -12.821 12.571 -5.099 1.00 0.00 C ATOM 232 O THR A 16 -12.930 12.877 -3.911 1.00 0.00 O ATOM 233 CB THR A 16 -15.180 13.123 -5.720 1.00 0.00 C ATOM 234 OG1 THR A 16 -16.327 12.712 -6.442 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.832 14.525 -6.170 1.00 0.00 C ATOM 0 H THR A 16 -14.839 10.729 -4.563 1.00 0.00 H new ATOM 0 HA THR A 16 -13.759 12.095 -6.959 1.00 0.00 H new ATOM 0 HB THR A 16 -15.375 13.141 -4.648 1.00 0.00 H new ATOM 0 HG1 THR A 16 -17.048 13.362 -6.309 1.00 0.00 H new ATOM 0 HG21 THR A 16 -15.688 15.181 -6.011 1.00 0.00 H new ATOM 0 HG22 THR A 16 -13.982 14.891 -5.594 1.00 0.00 H new ATOM 0 HG23 THR A 16 -14.575 14.514 -7.229 1.00 0.00 H new ATOM 243 N CYS A 17 -11.664 12.604 -5.751 1.00 0.00 N ATOM 244 CA CYS A 17 -10.428 13.010 -5.094 1.00 0.00 C ATOM 245 C CYS A 17 -9.969 14.378 -5.589 1.00 0.00 C ATOM 246 O CYS A 17 -9.707 14.564 -6.778 1.00 0.00 O ATOM 247 CB CYS A 17 -9.332 11.970 -5.339 1.00 0.00 C ATOM 248 SG CYS A 17 -9.838 10.600 -6.429 1.00 0.00 S ATOM 0 H CYS A 17 -11.557 12.354 -6.734 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.621 13.080 -4.024 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.466 12.467 -5.776 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.015 11.559 -4.380 1.00 0.00 H new ATOM 253 N SER A 18 -9.872 15.331 -4.670 1.00 0.00 N ATOM 254 CA SER A 18 -9.443 16.684 -5.009 1.00 0.00 C ATOM 255 C SER A 18 -9.065 17.463 -3.753 1.00 0.00 C ATOM 256 O SER A 18 -9.896 17.673 -2.869 1.00 0.00 O ATOM 257 CB SER A 18 -10.550 17.418 -5.768 1.00 0.00 C ATOM 258 OG SER A 18 -10.016 18.176 -6.840 1.00 0.00 O ATOM 0 H SER A 18 -10.085 15.192 -3.682 1.00 0.00 H new ATOM 0 HA SER A 18 -8.563 16.612 -5.648 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.272 16.697 -6.152 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.089 18.076 -5.086 1.00 0.00 H new ATOM 0 HG SER A 18 -10.743 18.634 -7.311 1.00 0.00 H new ATOM 264 N ALA A 19 -7.807 17.883 -3.682 1.00 0.00 N ATOM 265 CA ALA A 19 -7.313 18.634 -2.534 1.00 0.00 C ATOM 266 C ALA A 19 -6.649 17.707 -1.523 1.00 0.00 C ATOM 267 O ALA A 19 -5.604 18.031 -0.960 1.00 0.00 O ATOM 268 CB ALA A 19 -8.447 19.409 -1.879 1.00 0.00 C ATOM 0 H ALA A 19 -7.110 17.716 -4.407 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.565 19.343 -2.888 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.062 19.964 -1.024 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.876 20.105 -2.600 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.217 18.714 -1.543 1.00 0.00 H new ATOM 274 N GLU A 20 -7.262 16.548 -1.304 1.00 0.00 N ATOM 275 CA GLU A 20 -6.732 15.566 -0.368 1.00 0.00 C ATOM 276 C GLU A 20 -6.005 14.454 -1.117 1.00 0.00 C ATOM 277 O GLU A 20 -4.791 14.295 -0.988 1.00 0.00 O ATOM 278 CB GLU A 20 -7.865 14.978 0.474 1.00 0.00 C ATOM 279 CG GLU A 20 -7.686 15.188 1.969 1.00 0.00 C ATOM 280 CD GLU A 20 -7.745 13.892 2.753 1.00 0.00 C ATOM 281 OE1 GLU A 20 -8.686 13.103 2.526 1.00 0.00 O ATOM 282 OE2 GLU A 20 -6.851 13.666 3.594 1.00 0.00 O ATOM 0 H GLU A 20 -8.128 16.267 -1.764 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.021 16.063 0.292 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.808 15.427 0.163 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.939 13.909 0.272 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.728 15.675 2.151 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.461 15.863 2.332 1.00 0.00 H new ATOM 289 N GLU A 21 -6.755 13.694 -1.908 1.00 0.00 N ATOM 290 CA GLU A 21 -6.185 12.604 -2.688 1.00 0.00 C ATOM 291 C GLU A 21 -6.141 12.973 -4.167 1.00 0.00 C ATOM 292 O GLU A 21 -7.080 13.571 -4.694 1.00 0.00 O ATOM 293 CB GLU A 21 -7.003 11.326 -2.492 1.00 0.00 C ATOM 294 CG GLU A 21 -8.115 11.467 -1.465 1.00 0.00 C ATOM 295 CD GLU A 21 -9.494 11.418 -2.091 1.00 0.00 C ATOM 296 OE1 GLU A 21 -9.735 10.524 -2.929 1.00 0.00 O ATOM 297 OE2 GLU A 21 -10.333 12.277 -1.744 1.00 0.00 O ATOM 0 H GLU A 21 -7.761 13.814 -2.025 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.167 12.428 -2.341 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.437 11.032 -3.448 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.336 10.521 -2.184 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.026 10.670 -0.727 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.995 12.410 -0.932 1.00 0.00 H new ATOM 304 N THR A 22 -5.046 12.621 -4.831 1.00 0.00 N ATOM 305 CA THR A 22 -4.885 12.925 -6.248 1.00 0.00 C ATOM 306 C THR A 22 -4.329 11.725 -7.007 1.00 0.00 C ATOM 307 O THR A 22 -4.229 11.746 -8.234 1.00 0.00 O ATOM 308 CB THR A 22 -3.960 14.129 -6.428 1.00 0.00 C ATOM 309 OG1 THR A 22 -2.850 13.792 -7.240 1.00 0.00 O ATOM 310 CG2 THR A 22 -3.423 14.672 -5.121 1.00 0.00 C ATOM 0 H THR A 22 -4.258 12.126 -4.412 1.00 0.00 H new ATOM 0 HA THR A 22 -5.868 13.163 -6.655 1.00 0.00 H new ATOM 0 HB THR A 22 -4.575 14.897 -6.898 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.271 14.576 -7.344 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.774 15.525 -5.321 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.253 14.988 -4.490 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.854 13.895 -4.610 1.00 0.00 H new ATOM 318 N PHE A 23 -3.961 10.682 -6.271 1.00 0.00 N ATOM 319 CA PHE A 23 -3.410 9.480 -6.876 1.00 0.00 C ATOM 320 C PHE A 23 -4.435 8.351 -6.887 1.00 0.00 C ATOM 321 O PHE A 23 -5.323 8.295 -6.037 1.00 0.00 O ATOM 322 CB PHE A 23 -2.161 9.040 -6.115 1.00 0.00 C ATOM 323 CG PHE A 23 -0.893 9.652 -6.636 1.00 0.00 C ATOM 324 CD1 PHE A 23 -0.899 10.921 -7.194 1.00 0.00 C ATOM 325 CD2 PHE A 23 0.306 8.960 -6.569 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.266 11.487 -7.674 1.00 0.00 C ATOM 327 CE2 PHE A 23 1.475 9.521 -7.046 1.00 0.00 C ATOM 328 CZ PHE A 23 1.455 10.788 -7.599 1.00 0.00 C ATOM 0 H PHE A 23 -4.035 10.647 -5.254 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.145 9.710 -7.908 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.276 9.302 -5.063 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.078 7.954 -6.166 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.825 11.473 -7.254 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.327 7.970 -6.138 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.247 12.476 -8.108 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.403 8.971 -6.987 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.367 11.230 -7.972 1.00 0.00 H new ATOM 338 N CYS A 24 -4.302 7.450 -7.854 1.00 0.00 N ATOM 339 CA CYS A 24 -5.210 6.315 -7.977 1.00 0.00 C ATOM 340 C CYS A 24 -4.455 5.006 -7.777 1.00 0.00 C ATOM 341 O CYS A 24 -3.857 4.475 -8.712 1.00 0.00 O ATOM 342 CB CYS A 24 -5.888 6.324 -9.349 1.00 0.00 C ATOM 343 SG CYS A 24 -7.686 6.031 -9.290 1.00 0.00 S ATOM 0 H CYS A 24 -3.572 7.484 -8.566 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.975 6.400 -7.205 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.703 7.285 -9.828 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.426 5.561 -9.976 1.00 0.00 H new ATOM 348 N TYR A 25 -4.481 4.493 -6.552 1.00 0.00 N ATOM 349 CA TYR A 25 -3.787 3.252 -6.234 1.00 0.00 C ATOM 350 C TYR A 25 -4.748 2.069 -6.220 1.00 0.00 C ATOM 351 O TYR A 25 -5.842 2.145 -5.658 1.00 0.00 O ATOM 352 CB TYR A 25 -3.085 3.371 -4.881 1.00 0.00 C ATOM 353 CG TYR A 25 -4.006 3.167 -3.698 1.00 0.00 C ATOM 354 CD1 TYR A 25 -5.283 3.714 -3.685 1.00 0.00 C ATOM 355 CD2 TYR A 25 -3.596 2.429 -2.596 1.00 0.00 C ATOM 356 CE1 TYR A 25 -6.126 3.530 -2.605 1.00 0.00 C ATOM 357 CE2 TYR A 25 -4.433 2.240 -1.513 1.00 0.00 C ATOM 358 CZ TYR A 25 -5.696 2.792 -1.522 1.00 0.00 C ATOM 359 OH TYR A 25 -6.533 2.606 -0.445 1.00 0.00 O ATOM 0 H TYR A 25 -4.974 4.916 -5.766 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.043 3.076 -7.011 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.280 2.638 -4.834 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.624 4.356 -4.806 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.622 4.292 -4.532 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.607 1.996 -2.585 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.116 3.962 -2.609 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.099 1.663 -0.664 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.079 2.063 0.232 1.00 0.00 H new ATOM 369 N LYS A 26 -4.323 0.973 -6.842 1.00 0.00 N ATOM 370 CA LYS A 26 -5.129 -0.238 -6.908 1.00 0.00 C ATOM 371 C LYS A 26 -4.301 -1.455 -6.511 1.00 0.00 C ATOM 372 O LYS A 26 -3.544 -1.992 -7.320 1.00 0.00 O ATOM 373 CB LYS A 26 -5.685 -0.424 -8.320 1.00 0.00 C ATOM 374 CG LYS A 26 -5.112 0.555 -9.331 1.00 0.00 C ATOM 375 CD LYS A 26 -5.651 0.296 -10.729 1.00 0.00 C ATOM 376 CE LYS A 26 -5.505 -1.166 -11.118 1.00 0.00 C ATOM 377 NZ LYS A 26 -4.111 -1.496 -11.525 1.00 0.00 N ATOM 0 H LYS A 26 -3.419 0.901 -7.309 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.959 -0.138 -6.208 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.477 -1.441 -8.653 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.769 -0.313 -8.293 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.355 1.574 -9.030 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.025 0.476 -9.339 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.702 0.583 -10.774 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.119 0.920 -11.447 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.797 -1.796 -10.278 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.186 -1.393 -11.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.112 -2.369 -12.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.721 -0.716 -12.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.525 -1.634 -10.677 1.00 0.00 H new ATOM 391 N TRP A 27 -4.442 -1.881 -5.260 1.00 0.00 N ATOM 392 CA TRP A 27 -3.700 -3.030 -4.758 1.00 0.00 C ATOM 393 C TRP A 27 -4.565 -4.286 -4.759 1.00 0.00 C ATOM 394 O TRP A 27 -5.771 -4.221 -4.520 1.00 0.00 O ATOM 395 CB TRP A 27 -3.191 -2.751 -3.342 1.00 0.00 C ATOM 396 CG TRP A 27 -2.748 -3.983 -2.613 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.561 -4.642 -2.764 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.485 -4.705 -1.619 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.515 -5.728 -1.923 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.684 -5.789 -1.212 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.745 -4.540 -1.034 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.102 -6.702 -0.245 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.158 -5.448 -0.077 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.338 -6.516 0.310 1.00 0.00 C ATOM 0 H TRP A 27 -5.063 -1.448 -4.576 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.851 -3.198 -5.420 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.358 -2.050 -3.395 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.981 -2.264 -2.770 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.774 -4.352 -3.445 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.737 -6.382 -1.842 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.383 -3.719 -1.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.472 -7.527 0.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.130 -5.332 0.380 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.689 -7.207 1.062 1.00 0.00 H new ATOM 415 N LEU A 28 -3.943 -5.429 -5.029 1.00 0.00 N ATOM 416 CA LEU A 28 -4.659 -6.700 -5.059 1.00 0.00 C ATOM 417 C LEU A 28 -3.920 -7.765 -4.254 1.00 0.00 C ATOM 418 O LEU A 28 -2.727 -7.993 -4.455 1.00 0.00 O ATOM 419 CB LEU A 28 -4.843 -7.174 -6.502 1.00 0.00 C ATOM 420 CG LEU A 28 -5.899 -8.263 -6.695 1.00 0.00 C ATOM 421 CD1 LEU A 28 -7.282 -7.732 -6.354 1.00 0.00 C ATOM 422 CD2 LEU A 28 -5.865 -8.792 -8.121 1.00 0.00 C ATOM 0 H LEU A 28 -2.946 -5.502 -5.230 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.638 -6.543 -4.606 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.111 -6.316 -7.119 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.887 -7.546 -6.871 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.672 -9.086 -6.018 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.020 -8.521 -6.497 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.299 -7.403 -5.315 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.519 -6.891 -7.005 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.623 -9.566 -8.240 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.066 -7.977 -8.816 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.881 -9.212 -8.330 1.00 0.00 H new ATOM 434 N ASN A 29 -4.638 -8.415 -3.344 1.00 0.00 N ATOM 435 CA ASN A 29 -4.054 -9.460 -2.509 1.00 0.00 C ATOM 436 C ASN A 29 -4.530 -10.837 -2.958 1.00 0.00 C ATOM 437 O ASN A 29 -5.691 -11.199 -2.760 1.00 0.00 O ATOM 438 CB ASN A 29 -4.419 -9.232 -1.041 1.00 0.00 C ATOM 439 CG ASN A 29 -3.473 -9.943 -0.092 1.00 0.00 C ATOM 440 OD1 ASN A 29 -2.669 -9.309 0.592 1.00 0.00 O ATOM 441 ND2 ASN A 29 -3.565 -11.266 -0.047 1.00 0.00 N ATOM 0 H ASN A 29 -5.626 -8.237 -3.165 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.970 -9.416 -2.615 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.407 -8.163 -0.828 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.436 -9.581 -0.864 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.954 -11.799 0.572 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.246 -11.750 -0.632 1.00 0.00 H new ATOM 448 N LYS A 30 -3.628 -11.600 -3.566 1.00 0.00 N ATOM 449 CA LYS A 30 -3.954 -12.935 -4.048 1.00 0.00 C ATOM 450 C LYS A 30 -4.056 -13.928 -2.895 1.00 0.00 C ATOM 451 O LYS A 30 -4.036 -15.140 -3.103 1.00 0.00 O ATOM 452 CB LYS A 30 -2.897 -13.399 -5.049 1.00 0.00 C ATOM 453 CG LYS A 30 -3.149 -12.915 -6.467 1.00 0.00 C ATOM 454 CD LYS A 30 -2.800 -13.981 -7.492 1.00 0.00 C ATOM 455 CE LYS A 30 -3.845 -15.085 -7.522 1.00 0.00 C ATOM 456 NZ LYS A 30 -3.414 -16.231 -8.369 1.00 0.00 N ATOM 0 H LYS A 30 -2.664 -11.315 -3.736 1.00 0.00 H new ATOM 0 HA LYS A 30 -4.925 -12.891 -4.542 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.919 -13.046 -4.722 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.860 -14.488 -5.047 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.197 -12.634 -6.575 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.558 -12.019 -6.657 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.720 -13.526 -8.479 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.825 -14.407 -7.258 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.034 -15.434 -6.507 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.785 -14.685 -7.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.153 -16.963 -8.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.258 -15.903 -9.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.530 -16.629 -7.992 1.00 0.00 H new ATOM 470 N ILE A 31 -4.167 -13.405 -1.677 1.00 0.00 N ATOM 471 CA ILE A 31 -4.276 -14.248 -0.492 1.00 0.00 C ATOM 472 C ILE A 31 -5.587 -13.990 0.242 1.00 0.00 C ATOM 473 O ILE A 31 -6.338 -14.919 0.540 1.00 0.00 O ATOM 474 CB ILE A 31 -3.102 -14.012 0.477 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.769 -14.206 -0.246 1.00 0.00 C ATOM 476 CG2 ILE A 31 -3.205 -14.950 1.670 1.00 0.00 C ATOM 477 CD1 ILE A 31 -1.555 -15.616 -0.752 1.00 0.00 C ATOM 0 H ILE A 31 -4.184 -12.403 -1.486 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.249 -15.283 -0.834 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.150 -12.986 0.841 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.717 -13.515 -1.087 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.956 -13.945 0.431 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.369 -14.772 2.346 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.142 -14.768 2.196 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.178 -15.983 1.324 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.590 -15.680 -1.254 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.574 -16.311 0.088 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.347 -15.875 -1.455 1.00 0.00 H new ATOM 489 N SER A 32 -5.858 -12.720 0.529 1.00 0.00 N ATOM 490 CA SER A 32 -7.081 -12.337 1.224 1.00 0.00 C ATOM 491 C SER A 32 -8.041 -11.629 0.276 1.00 0.00 C ATOM 492 O SER A 32 -9.065 -11.091 0.698 1.00 0.00 O ATOM 493 CB SER A 32 -6.754 -11.428 2.411 1.00 0.00 C ATOM 494 OG SER A 32 -7.154 -12.022 3.635 1.00 0.00 O ATOM 0 H SER A 32 -5.247 -11.939 0.291 1.00 0.00 H new ATOM 0 HA SER A 32 -7.562 -13.243 1.592 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.683 -11.226 2.434 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.257 -10.469 2.288 1.00 0.00 H new ATOM 0 HG SER A 32 -6.932 -11.422 4.378 1.00 0.00 H new ATOM 500 N ASN A 33 -7.703 -11.636 -1.010 1.00 0.00 N ATOM 501 CA ASN A 33 -8.532 -10.996 -2.024 1.00 0.00 C ATOM 502 C ASN A 33 -8.779 -9.531 -1.683 1.00 0.00 C ATOM 503 O ASN A 33 -9.624 -8.876 -2.293 1.00 0.00 O ATOM 504 CB ASN A 33 -9.865 -11.733 -2.163 1.00 0.00 C ATOM 505 CG ASN A 33 -10.913 -10.903 -2.877 1.00 0.00 C ATOM 506 OD1 ASN A 33 -11.065 -10.988 -4.096 1.00 0.00 O ATOM 507 ND2 ASN A 33 -11.643 -10.092 -2.120 1.00 0.00 N ATOM 0 H ASN A 33 -6.859 -12.079 -1.374 1.00 0.00 H new ATOM 0 HA ASN A 33 -7.999 -11.042 -2.974 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.708 -12.663 -2.710 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.232 -12.004 -1.173 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.363 -9.508 -2.545 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.484 -10.053 -1.113 1.00 0.00 H new ATOM 514 N GLU A 34 -8.035 -9.020 -0.707 1.00 0.00 N ATOM 515 CA GLU A 34 -8.173 -7.629 -0.290 1.00 0.00 C ATOM 516 C GLU A 34 -7.635 -6.689 -1.363 1.00 0.00 C ATOM 517 O GLU A 34 -6.496 -6.826 -1.806 1.00 0.00 O ATOM 518 CB GLU A 34 -7.434 -7.394 1.029 1.00 0.00 C ATOM 519 CG GLU A 34 -8.305 -6.775 2.109 1.00 0.00 C ATOM 520 CD GLU A 34 -7.594 -6.676 3.444 1.00 0.00 C ATOM 521 OE1 GLU A 34 -6.705 -7.514 3.707 1.00 0.00 O ATOM 522 OE2 GLU A 34 -7.927 -5.763 4.228 1.00 0.00 O ATOM 0 H GLU A 34 -7.331 -9.548 -0.191 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.233 -7.420 -0.145 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -7.041 -8.344 1.390 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -6.578 -6.744 0.846 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -8.617 -5.780 1.793 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.210 -7.371 2.227 1.00 0.00 H new ATOM 529 N ARG A 35 -8.464 -5.739 -1.782 1.00 0.00 N ATOM 530 CA ARG A 35 -8.068 -4.782 -2.809 1.00 0.00 C ATOM 531 C ARG A 35 -8.107 -3.352 -2.278 1.00 0.00 C ATOM 532 O ARG A 35 -9.124 -2.903 -1.749 1.00 0.00 O ATOM 533 CB ARG A 35 -8.980 -4.914 -4.030 1.00 0.00 C ATOM 534 CG ARG A 35 -9.226 -6.355 -4.448 1.00 0.00 C ATOM 535 CD ARG A 35 -10.180 -6.440 -5.628 1.00 0.00 C ATOM 536 NE ARG A 35 -10.695 -7.794 -5.815 1.00 0.00 N ATOM 537 CZ ARG A 35 -11.897 -8.063 -6.313 1.00 0.00 C ATOM 538 NH1 ARG A 35 -12.702 -7.074 -6.676 1.00 0.00 N ATOM 539 NH2 ARG A 35 -12.295 -9.320 -6.449 1.00 0.00 N ATOM 0 H ARG A 35 -9.412 -5.611 -1.428 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.042 -5.006 -3.101 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.936 -4.438 -3.813 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.537 -4.372 -4.865 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.278 -6.825 -4.711 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.636 -6.914 -3.607 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -11.012 -5.753 -5.472 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.666 -6.118 -6.534 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.098 -8.577 -5.548 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -12.399 -6.106 -6.573 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -13.625 -7.282 -7.058 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.678 -10.083 -6.171 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -13.218 -9.524 -6.832 1.00 0.00 H new ATOM 553 N TRP A 36 -6.992 -2.642 -2.425 1.00 0.00 N ATOM 554 CA TRP A 36 -6.895 -1.261 -1.964 1.00 0.00 C ATOM 555 C TRP A 36 -7.078 -0.288 -3.124 1.00 0.00 C ATOM 556 O TRP A 36 -6.105 0.228 -3.674 1.00 0.00 O ATOM 557 CB TRP A 36 -5.540 -1.018 -1.297 1.00 0.00 C ATOM 558 CG TRP A 36 -5.485 -1.466 0.131 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.433 -1.266 1.092 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.419 -2.187 0.761 1.00 0.00 C ATOM 561 NE1 TRP A 36 -6.023 -1.819 2.282 1.00 0.00 N ATOM 562 CE2 TRP A 36 -4.789 -2.390 2.104 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.189 -2.680 0.319 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -3.972 -3.065 3.008 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.378 -3.350 1.217 1.00 0.00 C ATOM 566 CH2 TRP A 36 -2.773 -3.537 2.547 1.00 0.00 C ATOM 0 H TRP A 36 -6.142 -3.001 -2.860 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.689 -1.091 -1.237 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.768 -1.539 -1.862 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.307 0.046 -1.344 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.369 -0.749 0.940 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.551 -1.807 3.155 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -2.877 -2.541 -0.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.274 -3.210 4.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.425 -3.735 0.887 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.118 -4.065 3.224 1.00 0.00 H new ATOM 577 N LEU A 37 -8.331 -0.042 -3.494 1.00 0.00 N ATOM 578 CA LEU A 37 -8.639 0.868 -4.590 1.00 0.00 C ATOM 579 C LEU A 37 -9.136 2.210 -4.063 1.00 0.00 C ATOM 580 O LEU A 37 -10.095 2.270 -3.292 1.00 0.00 O ATOM 581 CB LEU A 37 -9.690 0.249 -5.513 1.00 0.00 C ATOM 582 CG LEU A 37 -9.128 -0.499 -6.723 1.00 0.00 C ATOM 583 CD1 LEU A 37 -8.684 -1.898 -6.325 1.00 0.00 C ATOM 584 CD2 LEU A 37 -10.161 -0.561 -7.837 1.00 0.00 C ATOM 0 H LEU A 37 -9.149 -0.460 -3.051 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.723 1.038 -5.155 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.302 -0.440 -4.931 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.351 1.040 -5.868 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.258 0.045 -7.092 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.287 -2.416 -7.198 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.910 -1.830 -5.560 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.536 -2.452 -5.931 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.744 -1.097 -8.690 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.050 -1.082 -7.480 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.430 0.451 -8.140 1.00 0.00 H new ATOM 596 N GLY A 38 -8.478 3.286 -4.484 1.00 0.00 N ATOM 597 CA GLY A 38 -8.869 4.612 -4.044 1.00 0.00 C ATOM 598 C GLY A 38 -7.825 5.663 -4.370 1.00 0.00 C ATOM 599 O GLY A 38 -6.826 5.373 -5.027 1.00 0.00 O ATOM 0 H GLY A 38 -7.682 3.263 -5.121 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.813 4.884 -4.515 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.042 4.598 -2.968 1.00 0.00 H new ATOM 603 N CYS A 39 -8.062 6.890 -3.914 1.00 0.00 N ATOM 604 CA CYS A 39 -7.145 7.988 -4.161 1.00 0.00 C ATOM 605 C CYS A 39 -6.250 8.235 -2.951 1.00 0.00 C ATOM 606 O CYS A 39 -6.736 8.446 -1.840 1.00 0.00 O ATOM 607 CB CYS A 39 -7.935 9.253 -4.488 1.00 0.00 C ATOM 608 SG CYS A 39 -9.537 8.941 -5.299 1.00 0.00 S ATOM 0 H CYS A 39 -8.886 7.145 -3.370 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.510 7.724 -5.007 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.109 9.808 -3.566 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.330 9.889 -5.134 1.00 0.00 H new ATOM 613 N ALA A 40 -4.940 8.205 -3.174 1.00 0.00 N ATOM 614 CA ALA A 40 -3.977 8.424 -2.103 1.00 0.00 C ATOM 615 C ALA A 40 -3.104 9.640 -2.391 1.00 0.00 C ATOM 616 O ALA A 40 -3.166 10.219 -3.477 1.00 0.00 O ATOM 617 CB ALA A 40 -3.113 7.187 -1.908 1.00 0.00 C ATOM 0 H ALA A 40 -4.522 8.031 -4.088 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.531 8.615 -1.184 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.398 7.365 -1.105 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.746 6.338 -1.649 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.575 6.970 -2.831 1.00 0.00 H new ATOM 623 N LYS A 41 -2.290 10.024 -1.414 1.00 0.00 N ATOM 624 CA LYS A 41 -1.403 11.171 -1.564 1.00 0.00 C ATOM 625 C LYS A 41 -0.301 10.875 -2.577 1.00 0.00 C ATOM 626 O LYS A 41 -0.160 11.578 -3.579 1.00 0.00 O ATOM 627 CB LYS A 41 -0.785 11.546 -0.217 1.00 0.00 C ATOM 628 CG LYS A 41 -1.448 12.744 0.445 1.00 0.00 C ATOM 629 CD LYS A 41 -2.958 12.707 0.278 1.00 0.00 C ATOM 630 CE LYS A 41 -3.620 11.886 1.372 1.00 0.00 C ATOM 631 NZ LYS A 41 -2.625 11.343 2.338 1.00 0.00 N ATOM 0 H LYS A 41 -2.226 9.557 -0.509 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.994 12.011 -1.929 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.849 10.689 0.454 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.274 11.760 -0.360 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.198 12.759 1.506 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.055 13.664 0.012 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.352 13.723 0.296 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.207 12.285 -0.696 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.342 12.505 1.904 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.176 11.063 0.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.118 10.803 3.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.961 10.718 1.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.100 12.128 2.774 1.00 0.00 H new ATOM 645 N THR A 42 0.474 9.830 -2.311 1.00 0.00 N ATOM 646 CA THR A 42 1.562 9.439 -3.199 1.00 0.00 C ATOM 647 C THR A 42 1.301 8.063 -3.800 1.00 0.00 C ATOM 648 O THR A 42 0.157 7.614 -3.874 1.00 0.00 O ATOM 649 CB THR A 42 2.891 9.433 -2.441 1.00 0.00 C ATOM 650 OG1 THR A 42 2.688 9.098 -1.079 1.00 0.00 O ATOM 651 CG2 THR A 42 3.611 10.763 -2.485 1.00 0.00 C ATOM 0 H THR A 42 0.369 9.238 -1.487 1.00 0.00 H new ATOM 0 HA THR A 42 1.618 10.167 -4.008 1.00 0.00 H new ATOM 0 HB THR A 42 3.508 8.688 -2.944 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.549 9.097 -0.610 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.545 10.690 -1.928 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.825 11.027 -3.521 1.00 0.00 H new ATOM 0 HG23 THR A 42 2.982 11.532 -2.038 1.00 0.00 H new ATOM 659 N CYS A 43 2.368 7.395 -4.229 1.00 0.00 N ATOM 660 CA CYS A 43 2.250 6.068 -4.822 1.00 0.00 C ATOM 661 C CYS A 43 2.786 5.000 -3.875 1.00 0.00 C ATOM 662 O CYS A 43 3.712 5.248 -3.102 1.00 0.00 O ATOM 663 CB CYS A 43 3.000 6.011 -6.152 1.00 0.00 C ATOM 664 SG CYS A 43 3.240 4.323 -6.797 1.00 0.00 S ATOM 0 H CYS A 43 3.323 7.751 -4.177 1.00 0.00 H new ATOM 0 HA CYS A 43 1.193 5.871 -5.002 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.453 6.597 -6.891 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.974 6.483 -6.028 1.00 0.00 H new ATOM 669 N THR A 44 2.198 3.810 -3.940 1.00 0.00 N ATOM 670 CA THR A 44 2.616 2.702 -3.088 1.00 0.00 C ATOM 671 C THR A 44 2.637 1.393 -3.870 1.00 0.00 C ATOM 672 O THR A 44 2.248 0.345 -3.355 1.00 0.00 O ATOM 673 CB THR A 44 1.678 2.574 -1.890 1.00 0.00 C ATOM 674 OG1 THR A 44 2.339 1.961 -0.798 1.00 0.00 O ATOM 675 CG2 THR A 44 0.439 1.763 -2.191 1.00 0.00 C ATOM 0 H THR A 44 1.430 3.588 -4.574 1.00 0.00 H new ATOM 0 HA THR A 44 3.625 2.910 -2.733 1.00 0.00 H new ATOM 0 HB THR A 44 1.378 3.593 -1.645 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.722 1.890 -0.040 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.186 1.709 -1.300 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.119 2.238 -2.998 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.728 0.756 -2.493 1.00 0.00 H new ATOM 683 N GLU A 45 3.097 1.462 -5.113 1.00 0.00 N ATOM 684 CA GLU A 45 3.172 0.288 -5.967 1.00 0.00 C ATOM 685 C GLU A 45 3.792 -0.890 -5.220 1.00 0.00 C ATOM 686 O GLU A 45 4.788 -0.736 -4.513 1.00 0.00 O ATOM 687 CB GLU A 45 3.989 0.609 -7.218 1.00 0.00 C ATOM 688 CG GLU A 45 3.211 0.447 -8.512 1.00 0.00 C ATOM 689 CD GLU A 45 4.078 -0.030 -9.660 1.00 0.00 C ATOM 690 OE1 GLU A 45 5.319 0.030 -9.531 1.00 0.00 O ATOM 691 OE2 GLU A 45 3.517 -0.463 -10.688 1.00 0.00 O ATOM 0 H GLU A 45 3.424 2.323 -5.551 1.00 0.00 H new ATOM 0 HA GLU A 45 2.160 0.008 -6.261 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.354 1.634 -7.150 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.864 -0.040 -7.247 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.399 -0.263 -8.356 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.755 1.400 -8.779 1.00 0.00 H new ATOM 698 N ILE A 46 3.195 -2.066 -5.382 1.00 0.00 N ATOM 699 CA ILE A 46 3.682 -3.267 -4.727 1.00 0.00 C ATOM 700 C ILE A 46 3.624 -4.467 -5.666 1.00 0.00 C ATOM 701 O ILE A 46 2.616 -5.169 -5.730 1.00 0.00 O ATOM 702 CB ILE A 46 2.875 -3.583 -3.454 1.00 0.00 C ATOM 703 CG1 ILE A 46 3.007 -2.443 -2.443 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.342 -4.897 -2.845 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.798 -2.284 -1.547 1.00 0.00 C ATOM 0 H ILE A 46 2.370 -2.210 -5.964 1.00 0.00 H new ATOM 0 HA ILE A 46 4.719 -3.076 -4.449 1.00 0.00 H new ATOM 0 HB ILE A 46 1.823 -3.683 -3.723 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.887 -2.618 -1.824 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.176 -1.510 -2.980 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.763 -5.108 -1.946 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.200 -5.703 -3.565 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.398 -4.823 -2.587 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.963 -1.457 -0.856 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.918 -2.078 -2.156 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.641 -3.203 -0.982 1.00 0.00 H new ATOM 717 N ASP A 47 4.711 -4.693 -6.396 1.00 0.00 N ATOM 718 CA ASP A 47 4.782 -5.806 -7.336 1.00 0.00 C ATOM 719 C ASP A 47 5.531 -6.989 -6.730 1.00 0.00 C ATOM 720 O ASP A 47 6.712 -7.195 -7.004 1.00 0.00 O ATOM 721 CB ASP A 47 5.469 -5.363 -8.628 1.00 0.00 C ATOM 722 CG ASP A 47 6.092 -3.985 -8.509 1.00 0.00 C ATOM 723 OD1 ASP A 47 7.007 -3.817 -7.675 1.00 0.00 O ATOM 724 OD2 ASP A 47 5.666 -3.074 -9.249 1.00 0.00 O ATOM 0 H ASP A 47 5.554 -4.121 -6.355 1.00 0.00 H new ATOM 0 HA ASP A 47 3.764 -6.123 -7.561 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.241 -6.086 -8.892 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.742 -5.361 -9.440 1.00 0.00 H new ATOM 729 N THR A 48 4.832 -7.770 -5.910 1.00 0.00 N ATOM 730 CA THR A 48 5.429 -8.935 -5.273 1.00 0.00 C ATOM 731 C THR A 48 5.016 -10.210 -5.999 1.00 0.00 C ATOM 732 O THR A 48 5.018 -10.264 -7.229 1.00 0.00 O ATOM 733 CB THR A 48 5.010 -9.010 -3.805 1.00 0.00 C ATOM 734 OG1 THR A 48 3.669 -9.456 -3.688 1.00 0.00 O ATOM 735 CG2 THR A 48 5.116 -7.684 -3.083 1.00 0.00 C ATOM 0 H THR A 48 3.852 -7.615 -5.673 1.00 0.00 H new ATOM 0 HA THR A 48 6.513 -8.838 -5.326 1.00 0.00 H new ATOM 0 HB THR A 48 5.703 -9.713 -3.343 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.517 -9.802 -2.784 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.804 -7.808 -2.046 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.148 -7.336 -3.112 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.472 -6.952 -3.570 1.00 0.00 H new ATOM 743 N TRP A 49 4.662 -11.235 -5.233 1.00 0.00 N ATOM 744 CA TRP A 49 4.244 -12.506 -5.805 1.00 0.00 C ATOM 745 C TRP A 49 2.723 -12.602 -5.864 1.00 0.00 C ATOM 746 O TRP A 49 2.155 -13.004 -6.878 1.00 0.00 O ATOM 747 CB TRP A 49 4.806 -13.665 -4.981 1.00 0.00 C ATOM 748 CG TRP A 49 4.871 -13.373 -3.513 1.00 0.00 C ATOM 749 CD1 TRP A 49 5.741 -12.533 -2.881 1.00 0.00 C ATOM 750 CD2 TRP A 49 4.032 -13.925 -2.492 1.00 0.00 C ATOM 751 NE1 TRP A 49 5.495 -12.527 -1.529 1.00 0.00 N ATOM 752 CE2 TRP A 49 4.449 -13.374 -1.266 1.00 0.00 C ATOM 753 CE3 TRP A 49 2.967 -14.830 -2.496 1.00 0.00 C ATOM 754 CZ2 TRP A 49 3.839 -13.699 -0.057 1.00 0.00 C ATOM 755 CZ3 TRP A 49 2.362 -15.152 -1.296 1.00 0.00 C ATOM 756 CH2 TRP A 49 2.799 -14.587 -0.090 1.00 0.00 C ATOM 0 H TRP A 49 4.657 -11.209 -4.213 1.00 0.00 H new ATOM 0 HA TRP A 49 4.634 -12.566 -6.821 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.188 -14.549 -5.141 1.00 0.00 H new ATOM 0 HB3 TRP A 49 5.806 -13.906 -5.341 1.00 0.00 H new ATOM 0 HD1 TRP A 49 6.511 -11.957 -3.372 1.00 0.00 H new ATOM 0 HE1 TRP A 49 6.006 -11.982 -0.835 1.00 0.00 H new ATOM 0 HE3 TRP A 49 2.623 -15.270 -3.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 4.175 -13.265 0.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 1.539 -15.851 -1.287 1.00 0.00 H new ATOM 0 HH2 TRP A 49 2.305 -14.858 0.831 1.00 0.00 H new ATOM 767 N ASN A 50 2.073 -12.236 -4.764 1.00 0.00 N ATOM 768 CA ASN A 50 0.623 -12.287 -4.680 1.00 0.00 C ATOM 769 C ASN A 50 0.023 -10.888 -4.566 1.00 0.00 C ATOM 770 O ASN A 50 -1.166 -10.693 -4.817 1.00 0.00 O ATOM 771 CB ASN A 50 0.211 -13.129 -3.476 1.00 0.00 C ATOM 772 CG ASN A 50 -0.291 -12.283 -2.323 1.00 0.00 C ATOM 773 OD1 ASN A 50 -1.497 -12.098 -2.153 1.00 0.00 O ATOM 774 ND2 ASN A 50 0.633 -11.763 -1.525 1.00 0.00 N ATOM 0 H ASN A 50 2.532 -11.900 -3.917 1.00 0.00 H new ATOM 0 HA ASN A 50 0.243 -12.741 -5.595 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.569 -13.829 -3.776 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.062 -13.723 -3.143 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.355 -11.184 -0.733 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.621 -11.943 -1.704 1.00 0.00 H new ATOM 781 N VAL A 51 0.848 -9.917 -4.184 1.00 0.00 N ATOM 782 CA VAL A 51 0.386 -8.542 -4.036 1.00 0.00 C ATOM 783 C VAL A 51 0.766 -7.700 -5.249 1.00 0.00 C ATOM 784 O VAL A 51 1.927 -7.667 -5.653 1.00 0.00 O ATOM 785 CB VAL A 51 0.966 -7.887 -2.768 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.950 -6.372 -2.890 1.00 0.00 C ATOM 787 CG2 VAL A 51 0.196 -8.338 -1.536 1.00 0.00 C ATOM 0 H VAL A 51 1.836 -10.057 -3.972 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.700 -8.582 -3.951 1.00 0.00 H new ATOM 0 HB VAL A 51 2.003 -8.206 -2.660 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.364 -5.930 -1.984 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.550 -6.070 -3.748 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.076 -6.029 -3.026 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.619 -7.866 -0.649 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.851 -8.051 -1.636 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.267 -9.421 -1.439 1.00 0.00 H new ATOM 797 N TYR A 52 -0.220 -7.025 -5.827 1.00 0.00 N ATOM 798 CA TYR A 52 0.014 -6.186 -6.995 1.00 0.00 C ATOM 799 C TYR A 52 -0.637 -4.817 -6.823 1.00 0.00 C ATOM 800 O TYR A 52 -1.853 -4.676 -6.953 1.00 0.00 O ATOM 801 CB TYR A 52 -0.525 -6.868 -8.254 1.00 0.00 C ATOM 802 CG TYR A 52 -0.853 -5.908 -9.375 1.00 0.00 C ATOM 803 CD1 TYR A 52 0.110 -5.546 -10.308 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.125 -5.364 -9.499 1.00 0.00 C ATOM 805 CE1 TYR A 52 -0.186 -4.669 -11.335 1.00 0.00 C ATOM 806 CE2 TYR A 52 -2.428 -4.487 -10.523 1.00 0.00 C ATOM 807 CZ TYR A 52 -1.456 -4.142 -11.437 1.00 0.00 C ATOM 808 OH TYR A 52 -1.755 -3.270 -12.458 1.00 0.00 O ATOM 0 H TYR A 52 -1.188 -7.042 -5.506 1.00 0.00 H new ATOM 0 HA TYR A 52 1.090 -6.044 -7.100 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.212 -7.589 -8.609 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.422 -7.430 -7.996 1.00 0.00 H new ATOM 0 HD1 TYR A 52 1.106 -5.956 -10.230 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -2.889 -5.631 -8.784 1.00 0.00 H new ATOM 0 HE1 TYR A 52 0.573 -4.398 -12.053 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.422 -4.074 -10.607 1.00 0.00 H new ATOM 0 HH TYR A 52 -2.575 -3.562 -12.908 1.00 0.00 H new ATOM 818 N ASN A 53 0.182 -3.811 -6.530 1.00 0.00 N ATOM 819 CA ASN A 53 -0.310 -2.453 -6.341 1.00 0.00 C ATOM 820 C ASN A 53 0.167 -1.547 -7.471 1.00 0.00 C ATOM 821 O ASN A 53 1.357 -1.506 -7.785 1.00 0.00 O ATOM 822 CB ASN A 53 0.160 -1.899 -4.994 1.00 0.00 C ATOM 823 CG ASN A 53 -0.469 -0.560 -4.667 1.00 0.00 C ATOM 824 OD1 ASN A 53 -1.671 -0.470 -4.414 1.00 0.00 O ATOM 825 ND2 ASN A 53 0.342 0.492 -4.668 1.00 0.00 N ATOM 0 H ASN A 53 1.191 -3.913 -6.418 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.400 -2.480 -6.352 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.082 -2.613 -4.207 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.245 -1.794 -5.006 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -0.025 1.419 -4.453 1.00 0.00 H new ATOM 0 HD22 ASN A 53 1.332 0.373 -4.883 1.00 0.00 H new ATOM 832 N LYS A 54 -0.766 -0.827 -8.083 1.00 0.00 N ATOM 833 CA LYS A 54 -0.434 0.072 -9.184 1.00 0.00 C ATOM 834 C LYS A 54 -1.013 1.465 -8.955 1.00 0.00 C ATOM 835 O LYS A 54 -2.212 1.617 -8.719 1.00 0.00 O ATOM 836 CB LYS A 54 -0.953 -0.497 -10.506 1.00 0.00 C ATOM 837 CG LYS A 54 -0.386 0.199 -11.732 1.00 0.00 C ATOM 838 CD LYS A 54 -1.472 0.911 -12.522 1.00 0.00 C ATOM 839 CE LYS A 54 -1.280 0.732 -14.018 1.00 0.00 C ATOM 840 NZ LYS A 54 -1.958 1.805 -14.798 1.00 0.00 N ATOM 0 H LYS A 54 -1.756 -0.847 -7.837 1.00 0.00 H new ATOM 0 HA LYS A 54 0.652 0.158 -9.230 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.709 -1.558 -10.556 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.040 -0.418 -10.524 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.373 0.919 -11.424 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.109 -0.533 -12.370 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.448 0.524 -12.231 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -1.464 1.973 -12.278 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -0.215 0.733 -14.250 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -1.672 -0.239 -14.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -1.401 2.020 -15.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -2.907 1.484 -15.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.040 2.661 -14.213 1.00 0.00 H new ATOM 854 N CYS A 55 -0.153 2.477 -9.026 1.00 0.00 N ATOM 855 CA CYS A 55 -0.573 3.855 -8.828 1.00 0.00 C ATOM 856 C CYS A 55 -0.761 4.567 -10.166 1.00 0.00 C ATOM 857 O CYS A 55 -0.098 4.242 -11.151 1.00 0.00 O ATOM 858 CB CYS A 55 0.464 4.598 -7.988 1.00 0.00 C ATOM 859 SG CYS A 55 1.367 3.539 -6.811 1.00 0.00 S ATOM 0 H CYS A 55 0.842 2.365 -9.220 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.529 3.849 -8.305 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.182 5.075 -8.655 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.035 5.394 -7.435 1.00 0.00 H new ATOM 864 N CYS A 56 -1.667 5.540 -10.190 1.00 0.00 N ATOM 865 CA CYS A 56 -1.942 6.301 -11.403 1.00 0.00 C ATOM 866 C CYS A 56 -2.201 7.768 -11.076 1.00 0.00 C ATOM 867 O CYS A 56 -2.292 8.147 -9.908 1.00 0.00 O ATOM 868 CB CYS A 56 -3.146 5.713 -12.138 1.00 0.00 C ATOM 869 SG CYS A 56 -2.761 5.063 -13.796 1.00 0.00 S ATOM 0 H CYS A 56 -2.223 5.820 -9.382 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.065 6.238 -12.048 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.570 4.911 -11.534 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.913 6.482 -12.230 1.00 0.00 H new ATOM 874 N THR A 57 -2.316 8.590 -12.114 1.00 0.00 N ATOM 875 CA THR A 57 -2.564 10.016 -11.933 1.00 0.00 C ATOM 876 C THR A 57 -3.556 10.535 -12.969 1.00 0.00 C ATOM 877 O THR A 57 -3.573 11.724 -13.286 1.00 0.00 O ATOM 878 CB THR A 57 -1.254 10.799 -12.030 1.00 0.00 C ATOM 879 OG1 THR A 57 -0.976 11.149 -13.374 1.00 0.00 O ATOM 880 CG2 THR A 57 -0.060 10.038 -11.497 1.00 0.00 C ATOM 0 H THR A 57 -2.242 8.294 -13.087 1.00 0.00 H new ATOM 0 HA THR A 57 -2.994 10.159 -10.942 1.00 0.00 H new ATOM 0 HB THR A 57 -1.403 11.686 -11.414 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.657 11.776 -13.696 1.00 0.00 H new ATOM 0 HG21 THR A 57 0.836 10.651 -11.596 1.00 0.00 H new ATOM 0 HG22 THR A 57 -0.221 9.798 -10.446 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.067 9.116 -12.064 1.00 0.00 H new ATOM 888 N THR A 58 -4.382 9.634 -13.493 1.00 0.00 N ATOM 889 CA THR A 58 -5.378 10.001 -14.492 1.00 0.00 C ATOM 890 C THR A 58 -6.769 9.541 -14.068 1.00 0.00 C ATOM 891 O THR A 58 -6.910 8.631 -13.253 1.00 0.00 O ATOM 892 CB THR A 58 -5.020 9.392 -15.848 1.00 0.00 C ATOM 893 OG1 THR A 58 -5.938 8.373 -16.198 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.632 8.791 -15.883 1.00 0.00 C ATOM 0 H THR A 58 -4.381 8.645 -13.242 1.00 0.00 H new ATOM 0 HA THR A 58 -5.384 11.087 -14.579 1.00 0.00 H new ATOM 0 HB THR A 58 -5.060 10.219 -16.557 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.616 7.512 -15.859 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.440 8.376 -16.872 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.895 9.564 -15.665 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.559 7.999 -15.137 1.00 0.00 H new ATOM 902 N ASN A 59 -7.793 10.177 -14.626 1.00 0.00 N ATOM 903 CA ASN A 59 -9.173 9.834 -14.305 1.00 0.00 C ATOM 904 C ASN A 59 -9.354 8.321 -14.228 1.00 0.00 C ATOM 905 O ASN A 59 -8.761 7.574 -15.006 1.00 0.00 O ATOM 906 CB ASN A 59 -10.124 10.420 -15.350 1.00 0.00 C ATOM 907 CG ASN A 59 -11.576 10.111 -15.049 1.00 0.00 C ATOM 908 OD1 ASN A 59 -12.090 10.457 -13.984 1.00 0.00 O ATOM 909 ND2 ASN A 59 -12.249 9.454 -15.987 1.00 0.00 N ATOM 0 H ASN A 59 -7.693 10.933 -15.303 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.409 10.261 -13.330 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -9.988 11.500 -15.396 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -9.868 10.024 -16.333 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -13.230 9.217 -15.839 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -11.785 9.186 -16.855 1.00 0.00 H new ATOM 916 N LEU A 60 -10.180 7.879 -13.287 1.00 0.00 N ATOM 917 CA LEU A 60 -10.446 6.457 -13.106 1.00 0.00 C ATOM 918 C LEU A 60 -9.351 5.612 -13.747 1.00 0.00 C ATOM 919 O LEU A 60 -9.614 4.826 -14.659 1.00 0.00 O ATOM 920 CB LEU A 60 -11.806 6.096 -13.702 1.00 0.00 C ATOM 921 CG LEU A 60 -12.968 6.981 -13.248 1.00 0.00 C ATOM 922 CD1 LEU A 60 -14.231 6.642 -14.024 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.200 6.828 -11.752 1.00 0.00 C ATOM 0 H LEU A 60 -10.678 8.486 -12.636 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.458 6.246 -12.037 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.734 6.146 -14.788 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.035 5.062 -13.445 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.711 8.021 -13.451 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -15.047 7.281 -13.688 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -14.059 6.803 -15.088 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.494 5.598 -13.853 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -14.030 7.464 -11.446 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -13.437 5.789 -11.525 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.300 7.121 -11.212 1.00 0.00 H new ATOM 935 N CYS A 61 -8.124 5.776 -13.266 1.00 0.00 N ATOM 936 CA CYS A 61 -6.991 5.025 -13.792 1.00 0.00 C ATOM 937 C CYS A 61 -6.869 3.671 -13.102 1.00 0.00 C ATOM 938 O CYS A 61 -5.890 2.949 -13.295 1.00 0.00 O ATOM 939 CB CYS A 61 -5.696 5.820 -13.614 1.00 0.00 C ATOM 940 SG CYS A 61 -4.430 5.474 -14.878 1.00 0.00 S ATOM 0 H CYS A 61 -7.889 6.422 -12.513 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.162 4.857 -14.855 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.930 6.884 -13.632 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.281 5.602 -12.630 1.00 0.00 H new ATOM 945 N ASN A 62 -7.870 3.333 -12.295 1.00 0.00 N ATOM 946 CA ASN A 62 -7.876 2.065 -11.575 1.00 0.00 C ATOM 947 C ASN A 62 -9.230 1.374 -11.703 1.00 0.00 C ATOM 948 O ASN A 62 -10.212 1.791 -11.086 1.00 0.00 O ATOM 949 CB ASN A 62 -7.543 2.292 -10.099 1.00 0.00 C ATOM 950 CG ASN A 62 -8.335 1.382 -9.182 1.00 0.00 C ATOM 951 OD1 ASN A 62 -8.146 0.165 -9.182 1.00 0.00 O ATOM 952 ND2 ASN A 62 -9.229 1.968 -8.394 1.00 0.00 N ATOM 0 H ASN A 62 -8.687 3.919 -12.124 1.00 0.00 H new ATOM 0 HA ASN A 62 -7.116 1.420 -12.017 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.478 2.126 -9.940 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -7.746 3.331 -9.839 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -9.792 1.406 -7.756 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -9.352 2.980 -8.427 1.00 0.00 H new ATOM 959 N THR A 63 -9.276 0.317 -12.506 1.00 0.00 N ATOM 960 CA THR A 63 -10.510 -0.432 -12.714 1.00 0.00 C ATOM 961 C THR A 63 -10.231 -1.929 -12.806 1.00 0.00 C ATOM 962 O THR A 63 -11.023 -2.639 -13.461 1.00 0.00 O ATOM 963 CB THR A 63 -11.213 0.045 -13.987 1.00 0.00 C ATOM 964 OG1 THR A 63 -10.277 0.246 -15.031 1.00 0.00 O ATOM 965 CG2 THR A 63 -11.975 1.339 -13.799 1.00 0.00 C ATOM 966 OXT THR A 63 -9.222 -2.379 -12.222 1.00 0.00 O ATOM 0 H THR A 63 -8.473 -0.041 -13.024 1.00 0.00 H new ATOM 0 HA THR A 63 -11.161 -0.254 -11.858 1.00 0.00 H new ATOM 0 HB THR A 63 -11.922 -0.743 -14.239 1.00 0.00 H new ATOM 0 HG1 THR A 63 -10.746 0.549 -15.837 1.00 0.00 H new ATOM 0 HG21 THR A 63 -12.450 1.622 -14.739 1.00 0.00 H new ATOM 0 HG22 THR A 63 -12.739 1.204 -13.033 1.00 0.00 H new ATOM 0 HG23 THR A 63 -11.286 2.125 -13.490 1.00 0.00 H new