USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=22 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 48 THR OG1 : rot 149:sc= -2.08! USER MOD Set 1.2: A 50 ASN : amide:sc= -8.95! C(o=-11!,f=-18!) USER MOD Set 2.1: A 26 LYS NZ :NH3+ 172:sc= 0.0197 (180deg=-0.0409) USER MOD Set 2.2: A 52 TYR OH : rot 130:sc= -0.164 USER MOD Set 3.1: A 12 HIS : no HD1:sc= 0.0804 K(o=0.58,f=-3.6!) USER MOD Set 3.2: A 63 THR OG1 : rot 160:sc= 0.5 USER MOD Single : A 1 MET CE :methyl 175:sc= -4.23! (180deg=-5.39!) USER MOD Single : A 1 MET N :NH3+ 138:sc= 0.128 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 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= -0.0289 USER MOD Single : A 25 TYR OH : rot 30:sc= -3.87! USER MOD Single : A 29 ASN :FLIP amide:sc= -7.54! C(o=-8.3!,f=-7.5!) 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= -0.395 K(o=-0.4,f=-2.8) USER MOD Single : A 41 LYS NZ :NH3+ 166:sc= -0.122 (180deg=-0.579) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 ASN :FLIP amide:sc= -13.8! C(o=-16!,f=-14!) USER MOD Single : A 54 LYS NZ :NH3+ -155:sc= 0.0467 (180deg=0) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= -1.01 USER MOD Single : A 59 ASN :FLIP amide:sc= -1.89 F(o=-18!,f=-1.9) USER MOD Single : A 62 ASN : amide:sc= -4.3! C(o=-4.3!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.939 14.707 -9.856 1.00 0.00 N ATOM 2 CA MET A 1 -9.956 13.430 -10.616 1.00 0.00 C ATOM 3 C MET A 1 -10.622 12.318 -9.811 1.00 0.00 C ATOM 4 O MET A 1 -10.453 12.234 -8.594 1.00 0.00 O ATOM 5 CB MET A 1 -8.515 13.045 -10.955 1.00 0.00 C ATOM 6 CG MET A 1 -8.409 11.970 -12.024 1.00 0.00 C ATOM 7 SD MET A 1 -6.992 10.882 -11.779 1.00 0.00 S ATOM 8 CE MET A 1 -6.767 11.010 -10.007 1.00 0.00 C ATOM 0 H1 MET A 1 -9.016 15.171 -9.977 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.690 15.332 -10.211 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.099 14.513 -8.847 1.00 0.00 H new ATOM 0 HA MET A 1 -10.534 13.566 -11.530 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.980 13.933 -11.290 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.018 12.696 -10.050 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.322 11.375 -12.027 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.334 12.443 -13.003 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.982 10.323 -9.689 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.483 12.030 -9.749 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.699 10.754 -9.503 1.00 0.00 H new ATOM 20 N GLU A 2 -11.379 11.468 -10.498 1.00 0.00 N ATOM 21 CA GLU A 2 -12.069 10.362 -9.845 1.00 0.00 C ATOM 22 C GLU A 2 -11.302 9.057 -10.036 1.00 0.00 C ATOM 23 O GLU A 2 -10.747 8.802 -11.105 1.00 0.00 O ATOM 24 CB GLU A 2 -13.487 10.220 -10.401 1.00 0.00 C ATOM 25 CG GLU A 2 -13.814 11.222 -11.497 1.00 0.00 C ATOM 26 CD GLU A 2 -15.000 10.800 -12.339 1.00 0.00 C ATOM 27 OE1 GLU A 2 -16.029 10.395 -11.756 1.00 0.00 O ATOM 28 OE2 GLU A 2 -14.902 10.873 -13.582 1.00 0.00 O ATOM 0 H GLU A 2 -11.530 11.524 -11.505 1.00 0.00 H new ATOM 0 HA GLU A 2 -12.125 10.578 -8.778 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.615 9.211 -10.793 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.201 10.339 -9.586 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -14.020 12.193 -11.046 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -12.943 11.348 -12.140 1.00 0.00 H new ATOM 35 N CYS A 3 -11.272 8.235 -8.992 1.00 0.00 N ATOM 36 CA CYS A 3 -10.570 6.958 -9.046 1.00 0.00 C ATOM 37 C CYS A 3 -11.545 5.790 -8.937 1.00 0.00 C ATOM 38 O CYS A 3 -12.756 5.984 -8.835 1.00 0.00 O ATOM 39 CB CYS A 3 -9.533 6.876 -7.925 1.00 0.00 C ATOM 40 SG CYS A 3 -8.326 8.240 -7.927 1.00 0.00 S ATOM 0 H CYS A 3 -11.725 8.430 -8.099 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.064 6.893 -10.009 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.051 6.865 -6.966 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.997 5.931 -8.009 1.00 0.00 H new ATOM 45 N TYR A 4 -11.005 4.574 -8.955 1.00 0.00 N ATOM 46 CA TYR A 4 -11.819 3.370 -8.855 1.00 0.00 C ATOM 47 C TYR A 4 -11.517 2.624 -7.561 1.00 0.00 C ATOM 48 O TYR A 4 -10.504 1.931 -7.454 1.00 0.00 O ATOM 49 CB TYR A 4 -11.565 2.457 -10.056 1.00 0.00 C ATOM 50 CG TYR A 4 -12.766 2.293 -10.962 1.00 0.00 C ATOM 51 CD1 TYR A 4 -14.057 2.415 -10.463 1.00 0.00 C ATOM 52 CD2 TYR A 4 -12.607 2.016 -12.314 1.00 0.00 C ATOM 53 CE1 TYR A 4 -15.156 2.265 -11.288 1.00 0.00 C ATOM 54 CE2 TYR A 4 -13.701 1.865 -13.144 1.00 0.00 C ATOM 55 CZ TYR A 4 -14.973 1.990 -12.627 1.00 0.00 C ATOM 56 OH TYR A 4 -16.065 1.840 -13.449 1.00 0.00 O ATOM 0 H TYR A 4 -10.004 4.398 -9.038 1.00 0.00 H new ATOM 0 HA TYR A 4 -12.868 3.665 -8.850 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.735 2.859 -10.637 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.256 1.476 -9.696 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -14.204 2.630 -9.415 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -11.612 1.917 -12.723 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -16.154 2.363 -10.886 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -13.560 1.650 -14.193 1.00 0.00 H new ATOM 0 HH TYR A 4 -15.764 1.651 -14.362 1.00 0.00 H new ATOM 66 N ARG A 5 -12.399 2.772 -6.579 1.00 0.00 N ATOM 67 CA ARG A 5 -12.222 2.115 -5.289 1.00 0.00 C ATOM 68 C ARG A 5 -13.104 0.875 -5.179 1.00 0.00 C ATOM 69 O ARG A 5 -13.688 0.426 -6.165 1.00 0.00 O ATOM 70 CB ARG A 5 -12.544 3.085 -4.151 1.00 0.00 C ATOM 71 CG ARG A 5 -14.030 3.367 -3.994 1.00 0.00 C ATOM 72 CD ARG A 5 -14.647 3.849 -5.296 1.00 0.00 C ATOM 73 NE ARG A 5 -15.593 4.941 -5.082 1.00 0.00 N ATOM 74 CZ ARG A 5 -16.637 4.860 -4.263 1.00 0.00 C ATOM 75 NH1 ARG A 5 -16.865 3.745 -3.584 1.00 0.00 N ATOM 76 NH2 ARG A 5 -17.452 5.897 -4.122 1.00 0.00 N ATOM 0 H ARG A 5 -13.243 3.340 -6.651 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.180 1.804 -5.211 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.160 2.676 -3.217 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.021 4.025 -4.327 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -14.540 2.463 -3.662 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.179 4.119 -3.219 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.857 4.180 -5.971 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.156 3.019 -5.785 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.444 5.814 -5.589 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.239 2.947 -3.689 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -17.667 3.685 -2.956 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -17.278 6.757 -4.642 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -18.253 5.834 -3.494 1.00 0.00 H new ATOM 90 N CYS A 6 -13.192 0.327 -3.972 1.00 0.00 N ATOM 91 CA CYS A 6 -14.000 -0.862 -3.727 1.00 0.00 C ATOM 92 C CYS A 6 -15.035 -0.603 -2.638 1.00 0.00 C ATOM 93 O CYS A 6 -14.688 -0.282 -1.501 1.00 0.00 O ATOM 94 CB CYS A 6 -13.104 -2.036 -3.324 1.00 0.00 C ATOM 95 SG CYS A 6 -13.781 -3.672 -3.752 1.00 0.00 S ATOM 0 H CYS A 6 -12.713 0.688 -3.147 1.00 0.00 H new ATOM 0 HA CYS A 6 -14.525 -1.111 -4.649 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.133 -1.920 -3.805 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.933 -1.996 -2.248 1.00 0.00 H new ATOM 100 N GLY A 7 -16.309 -0.744 -2.993 1.00 0.00 N ATOM 101 CA GLY A 7 -17.375 -0.520 -2.034 1.00 0.00 C ATOM 102 C GLY A 7 -17.510 -1.659 -1.042 1.00 0.00 C ATOM 103 O GLY A 7 -16.516 -2.271 -0.650 1.00 0.00 O ATOM 0 H GLY A 7 -16.621 -1.009 -3.927 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.185 0.408 -1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.318 -0.392 -2.566 1.00 0.00 H new ATOM 107 N VAL A 8 -18.743 -1.943 -0.635 1.00 0.00 N ATOM 108 CA VAL A 8 -19.004 -3.016 0.318 1.00 0.00 C ATOM 109 C VAL A 8 -18.849 -4.382 -0.340 1.00 0.00 C ATOM 110 O VAL A 8 -18.055 -5.211 0.107 1.00 0.00 O ATOM 111 CB VAL A 8 -20.419 -2.905 0.916 1.00 0.00 C ATOM 112 CG1 VAL A 8 -21.472 -3.188 -0.144 1.00 0.00 C ATOM 113 CG2 VAL A 8 -20.573 -3.850 2.098 1.00 0.00 C ATOM 0 H VAL A 8 -19.576 -1.446 -0.950 1.00 0.00 H new ATOM 0 HA VAL A 8 -18.271 -2.914 1.118 1.00 0.00 H new ATOM 0 HB VAL A 8 -20.564 -1.886 1.273 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -22.465 -3.105 0.298 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -21.374 -2.467 -0.955 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -21.333 -4.196 -0.535 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -21.579 -3.759 2.508 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -20.408 -4.876 1.768 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -19.843 -3.594 2.866 1.00 0.00 H new ATOM 123 N SER A 9 -19.612 -4.612 -1.403 1.00 0.00 N ATOM 124 CA SER A 9 -19.557 -5.878 -2.124 1.00 0.00 C ATOM 125 C SER A 9 -19.112 -5.662 -3.567 1.00 0.00 C ATOM 126 O SER A 9 -19.097 -6.596 -4.369 1.00 0.00 O ATOM 127 CB SER A 9 -20.924 -6.566 -2.097 1.00 0.00 C ATOM 128 OG SER A 9 -20.786 -7.976 -2.040 1.00 0.00 O ATOM 0 H SER A 9 -20.276 -3.938 -1.784 1.00 0.00 H new ATOM 0 HA SER A 9 -18.827 -6.518 -1.629 1.00 0.00 H new ATOM 0 HB2 SER A 9 -21.492 -6.218 -1.234 1.00 0.00 H new ATOM 0 HB3 SER A 9 -21.491 -6.289 -2.985 1.00 0.00 H new ATOM 0 HG SER A 9 -21.674 -8.391 -2.022 1.00 0.00 H new ATOM 134 N GLY A 10 -18.746 -4.425 -3.889 1.00 0.00 N ATOM 135 CA GLY A 10 -18.301 -4.107 -5.233 1.00 0.00 C ATOM 136 C GLY A 10 -16.886 -3.565 -5.260 1.00 0.00 C ATOM 137 O GLY A 10 -16.316 -3.252 -4.215 1.00 0.00 O ATOM 0 H GLY A 10 -18.750 -3.637 -3.242 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -18.356 -5.002 -5.852 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -18.977 -3.373 -5.672 1.00 0.00 H new ATOM 141 N CYS A 11 -16.314 -3.456 -6.455 1.00 0.00 N ATOM 142 CA CYS A 11 -14.955 -2.951 -6.604 1.00 0.00 C ATOM 143 C CYS A 11 -14.839 -2.026 -7.811 1.00 0.00 C ATOM 144 O CYS A 11 -13.748 -1.569 -8.152 1.00 0.00 O ATOM 145 CB CYS A 11 -13.975 -4.116 -6.744 1.00 0.00 C ATOM 146 SG CYS A 11 -12.739 -4.210 -5.410 1.00 0.00 S ATOM 0 H CYS A 11 -16.769 -3.710 -7.332 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.709 -2.377 -5.711 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.538 -5.049 -6.770 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.457 -4.029 -7.699 1.00 0.00 H new ATOM 151 N HIS A 12 -15.968 -1.753 -8.456 1.00 0.00 N ATOM 152 CA HIS A 12 -15.987 -0.881 -9.624 1.00 0.00 C ATOM 153 C HIS A 12 -16.712 0.425 -9.319 1.00 0.00 C ATOM 154 O HIS A 12 -17.582 0.856 -10.077 1.00 0.00 O ATOM 155 CB HIS A 12 -16.657 -1.587 -10.804 1.00 0.00 C ATOM 156 CG HIS A 12 -15.713 -1.903 -11.923 1.00 0.00 C ATOM 157 ND1 HIS A 12 -15.998 -2.825 -12.909 1.00 0.00 N ATOM 158 CD2 HIS A 12 -14.483 -1.416 -12.210 1.00 0.00 C ATOM 159 CE1 HIS A 12 -14.982 -2.892 -13.753 1.00 0.00 C ATOM 160 NE2 HIS A 12 -14.053 -2.046 -13.351 1.00 0.00 N ATOM 0 H HIS A 12 -16.881 -2.123 -8.190 1.00 0.00 H new ATOM 0 HA HIS A 12 -14.955 -0.648 -9.887 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -17.114 -2.512 -10.452 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -17.462 -0.958 -11.184 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -13.941 -0.671 -11.646 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -14.923 -3.530 -14.622 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -13.158 -1.886 -13.814 1.00 0.00 H new ATOM 169 N LEU A 13 -16.353 1.050 -8.202 1.00 0.00 N ATOM 170 CA LEU A 13 -16.967 2.300 -7.793 1.00 0.00 C ATOM 171 C LEU A 13 -16.083 3.488 -8.162 1.00 0.00 C ATOM 172 O LEU A 13 -14.889 3.501 -7.862 1.00 0.00 O ATOM 173 CB LEU A 13 -17.212 2.276 -6.290 1.00 0.00 C ATOM 174 CG LEU A 13 -18.183 1.202 -5.802 1.00 0.00 C ATOM 175 CD1 LEU A 13 -19.426 1.838 -5.201 1.00 0.00 C ATOM 176 CD2 LEU A 13 -18.561 0.250 -6.931 1.00 0.00 C ATOM 0 H LEU A 13 -15.636 0.706 -7.564 1.00 0.00 H new ATOM 0 HA LEU A 13 -17.917 2.411 -8.316 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.256 2.134 -5.785 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -17.592 3.251 -5.985 1.00 0.00 H new ATOM 0 HG LEU A 13 -17.681 0.623 -5.027 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -20.105 1.057 -4.859 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -19.141 2.466 -4.357 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -19.924 2.447 -5.955 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -19.253 -0.504 -6.555 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -19.037 0.811 -7.735 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -17.664 -0.238 -7.311 1.00 0.00 H new ATOM 188 N LYS A 14 -16.674 4.481 -8.816 1.00 0.00 N ATOM 189 CA LYS A 14 -15.941 5.666 -9.230 1.00 0.00 C ATOM 190 C LYS A 14 -16.174 6.820 -8.260 1.00 0.00 C ATOM 191 O LYS A 14 -17.249 7.420 -8.241 1.00 0.00 O ATOM 192 CB LYS A 14 -16.368 6.074 -10.638 1.00 0.00 C ATOM 193 CG LYS A 14 -16.594 7.568 -10.795 1.00 0.00 C ATOM 194 CD LYS A 14 -17.684 7.859 -11.813 1.00 0.00 C ATOM 195 CE LYS A 14 -17.259 7.455 -13.216 1.00 0.00 C ATOM 196 NZ LYS A 14 -17.941 8.270 -14.259 1.00 0.00 N ATOM 0 H LYS A 14 -17.662 4.487 -9.070 1.00 0.00 H new ATOM 0 HA LYS A 14 -14.877 5.429 -9.228 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -15.605 5.754 -11.347 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -17.286 5.547 -10.898 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -16.868 7.999 -9.832 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -15.666 8.047 -11.106 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -18.592 7.323 -11.538 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -17.924 8.922 -11.796 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -16.179 7.568 -13.315 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -17.485 6.400 -13.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -17.624 7.964 -15.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -18.970 8.142 -14.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -17.705 9.274 -14.124 1.00 0.00 H new ATOM 210 N ILE A 15 -15.159 7.125 -7.458 1.00 0.00 N ATOM 211 CA ILE A 15 -15.252 8.208 -6.485 1.00 0.00 C ATOM 212 C ILE A 15 -14.530 9.455 -6.985 1.00 0.00 C ATOM 213 O ILE A 15 -13.694 9.381 -7.886 1.00 0.00 O ATOM 214 CB ILE A 15 -14.657 7.794 -5.125 1.00 0.00 C ATOM 215 CG1 ILE A 15 -14.452 9.022 -4.239 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.345 7.052 -5.326 1.00 0.00 C ATOM 217 CD1 ILE A 15 -13.854 8.698 -2.887 1.00 0.00 C ATOM 0 H ILE A 15 -14.263 6.638 -7.462 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.311 8.430 -6.356 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.357 7.124 -4.626 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -13.802 9.728 -4.755 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -15.411 9.519 -4.094 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -12.937 6.766 -4.357 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -13.521 6.158 -5.924 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -12.636 7.700 -5.842 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.737 9.616 -2.312 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -14.514 8.016 -2.351 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.880 8.228 -3.023 1.00 0.00 H new ATOM 229 N THR A 16 -14.857 10.599 -6.393 1.00 0.00 N ATOM 230 CA THR A 16 -14.237 11.861 -6.780 1.00 0.00 C ATOM 231 C THR A 16 -13.347 12.395 -5.663 1.00 0.00 C ATOM 232 O THR A 16 -13.820 12.692 -4.566 1.00 0.00 O ATOM 233 CB THR A 16 -15.310 12.893 -7.131 1.00 0.00 C ATOM 234 OG1 THR A 16 -16.403 12.278 -7.789 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.801 14.003 -8.024 1.00 0.00 C ATOM 0 H THR A 16 -15.546 10.678 -5.645 1.00 0.00 H new ATOM 0 HA THR A 16 -13.617 11.679 -7.658 1.00 0.00 H new ATOM 0 HB THR A 16 -15.617 13.326 -6.179 1.00 0.00 H new ATOM 0 HG1 THR A 16 -17.079 12.955 -8.003 1.00 0.00 H new ATOM 0 HG21 THR A 16 -15.611 14.701 -8.235 1.00 0.00 H new ATOM 0 HG22 THR A 16 -13.990 14.530 -7.522 1.00 0.00 H new ATOM 0 HG23 THR A 16 -14.435 13.579 -8.959 1.00 0.00 H new ATOM 243 N CYS A 17 -12.055 12.514 -5.950 1.00 0.00 N ATOM 244 CA CYS A 17 -11.095 13.011 -4.973 1.00 0.00 C ATOM 245 C CYS A 17 -10.433 14.293 -5.467 1.00 0.00 C ATOM 246 O CYS A 17 -10.070 14.403 -6.638 1.00 0.00 O ATOM 247 CB CYS A 17 -10.033 11.948 -4.689 1.00 0.00 C ATOM 248 SG CYS A 17 -10.190 10.450 -5.714 1.00 0.00 S ATOM 0 H CYS A 17 -11.649 12.272 -6.854 1.00 0.00 H new ATOM 0 HA CYS A 17 -11.631 13.234 -4.050 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -9.046 12.383 -4.849 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.090 11.664 -3.638 1.00 0.00 H new ATOM 253 N SER A 18 -10.278 15.262 -4.569 1.00 0.00 N ATOM 254 CA SER A 18 -9.659 16.535 -4.921 1.00 0.00 C ATOM 255 C SER A 18 -9.309 17.340 -3.673 1.00 0.00 C ATOM 256 O SER A 18 -10.091 17.404 -2.724 1.00 0.00 O ATOM 257 CB SER A 18 -10.595 17.348 -5.819 1.00 0.00 C ATOM 258 OG SER A 18 -10.022 17.555 -7.098 1.00 0.00 O ATOM 0 H SER A 18 -10.572 15.190 -3.595 1.00 0.00 H new ATOM 0 HA SER A 18 -8.737 16.322 -5.462 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.547 16.827 -5.923 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.807 18.310 -5.352 1.00 0.00 H new ATOM 0 HG SER A 18 -10.640 18.075 -7.653 1.00 0.00 H new ATOM 264 N ALA A 19 -8.129 17.951 -3.684 1.00 0.00 N ATOM 265 CA ALA A 19 -7.668 18.755 -2.557 1.00 0.00 C ATOM 266 C ALA A 19 -6.785 17.935 -1.625 1.00 0.00 C ATOM 267 O ALA A 19 -5.761 18.417 -1.139 1.00 0.00 O ATOM 268 CB ALA A 19 -8.854 19.328 -1.796 1.00 0.00 C ATOM 0 H ALA A 19 -7.472 17.905 -4.463 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.072 19.579 -2.950 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.494 19.925 -0.958 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.445 19.956 -2.463 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.474 18.513 -1.421 1.00 0.00 H new ATOM 274 N GLU A 20 -7.188 16.694 -1.381 1.00 0.00 N ATOM 275 CA GLU A 20 -6.438 15.803 -0.508 1.00 0.00 C ATOM 276 C GLU A 20 -5.790 14.678 -1.309 1.00 0.00 C ATOM 277 O GLU A 20 -4.569 14.525 -1.310 1.00 0.00 O ATOM 278 CB GLU A 20 -7.361 15.221 0.561 1.00 0.00 C ATOM 279 CG GLU A 20 -6.911 15.524 1.980 1.00 0.00 C ATOM 280 CD GLU A 20 -6.775 14.275 2.829 1.00 0.00 C ATOM 281 OE1 GLU A 20 -7.132 13.182 2.339 1.00 0.00 O ATOM 282 OE2 GLU A 20 -6.314 14.389 3.984 1.00 0.00 O ATOM 0 H GLU A 20 -8.033 16.282 -1.777 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.648 16.378 -0.025 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.367 15.615 0.415 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.420 14.141 0.430 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.954 16.044 1.950 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.627 16.200 2.447 1.00 0.00 H new ATOM 289 N GLU A 21 -6.620 13.894 -1.990 1.00 0.00 N ATOM 290 CA GLU A 21 -6.132 12.782 -2.798 1.00 0.00 C ATOM 291 C GLU A 21 -6.133 13.147 -4.278 1.00 0.00 C ATOM 292 O GLU A 21 -7.045 13.818 -4.761 1.00 0.00 O ATOM 293 CB GLU A 21 -6.992 11.539 -2.565 1.00 0.00 C ATOM 294 CG GLU A 21 -8.161 11.778 -1.623 1.00 0.00 C ATOM 295 CD GLU A 21 -8.430 10.594 -0.714 1.00 0.00 C ATOM 296 OE1 GLU A 21 -7.465 10.073 -0.118 1.00 0.00 O ATOM 297 OE2 GLU A 21 -9.607 10.189 -0.599 1.00 0.00 O ATOM 0 H GLU A 21 -7.634 14.008 -1.998 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.107 12.566 -2.496 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.374 11.186 -3.523 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.366 10.744 -2.160 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.958 12.659 -1.015 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.056 11.993 -2.207 1.00 0.00 H new ATOM 304 N THR A 22 -5.106 12.702 -4.994 1.00 0.00 N ATOM 305 CA THR A 22 -4.990 12.984 -6.420 1.00 0.00 C ATOM 306 C THR A 22 -4.496 11.758 -7.179 1.00 0.00 C ATOM 307 O THR A 22 -4.535 11.719 -8.409 1.00 0.00 O ATOM 308 CB THR A 22 -4.040 14.160 -6.653 1.00 0.00 C ATOM 309 OG1 THR A 22 -3.123 13.866 -7.691 1.00 0.00 O ATOM 310 CG2 THR A 22 -3.239 14.533 -5.424 1.00 0.00 C ATOM 0 H THR A 22 -4.342 12.145 -4.610 1.00 0.00 H new ATOM 0 HA THR A 22 -5.980 13.246 -6.795 1.00 0.00 H new ATOM 0 HB THR A 22 -4.680 15.001 -6.919 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.525 14.631 -7.826 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.585 15.374 -5.657 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.918 14.813 -4.619 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.636 13.681 -5.110 1.00 0.00 H new ATOM 318 N PHE A 23 -4.025 10.759 -6.440 1.00 0.00 N ATOM 319 CA PHE A 23 -3.521 9.534 -7.042 1.00 0.00 C ATOM 320 C PHE A 23 -4.512 8.387 -6.870 1.00 0.00 C ATOM 321 O PHE A 23 -5.180 8.280 -5.842 1.00 0.00 O ATOM 322 CB PHE A 23 -2.179 9.159 -6.415 1.00 0.00 C ATOM 323 CG PHE A 23 -0.994 9.744 -7.132 1.00 0.00 C ATOM 324 CD1 PHE A 23 -0.764 11.110 -7.115 1.00 0.00 C ATOM 325 CD2 PHE A 23 -0.114 8.927 -7.821 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.324 11.651 -7.773 1.00 0.00 C ATOM 327 CE2 PHE A 23 0.977 9.462 -8.482 1.00 0.00 C ATOM 328 CZ PHE A 23 1.196 10.826 -8.457 1.00 0.00 C ATOM 0 H PHE A 23 -3.983 10.776 -5.421 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.387 9.711 -8.109 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.166 9.493 -5.378 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.085 8.073 -6.401 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.443 11.759 -6.582 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.281 7.860 -7.843 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.493 12.718 -7.753 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.656 8.815 -9.017 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.047 11.247 -8.971 1.00 0.00 H new ATOM 338 N CYS A 24 -4.600 7.532 -7.882 1.00 0.00 N ATOM 339 CA CYS A 24 -5.504 6.393 -7.846 1.00 0.00 C ATOM 340 C CYS A 24 -4.725 5.096 -7.648 1.00 0.00 C ATOM 341 O CYS A 24 -4.191 4.530 -8.601 1.00 0.00 O ATOM 342 CB CYS A 24 -6.310 6.324 -9.142 1.00 0.00 C ATOM 343 SG CYS A 24 -7.180 7.869 -9.561 1.00 0.00 S ATOM 0 H CYS A 24 -4.053 7.608 -8.740 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.187 6.520 -7.006 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.639 6.064 -9.961 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.040 5.519 -9.060 1.00 0.00 H new ATOM 348 N TYR A 25 -4.658 4.634 -6.404 1.00 0.00 N ATOM 349 CA TYR A 25 -3.936 3.409 -6.084 1.00 0.00 C ATOM 350 C TYR A 25 -4.887 2.225 -5.946 1.00 0.00 C ATOM 351 O TYR A 25 -5.925 2.321 -5.292 1.00 0.00 O ATOM 352 CB TYR A 25 -3.142 3.587 -4.790 1.00 0.00 C ATOM 353 CG TYR A 25 -3.851 3.051 -3.567 1.00 0.00 C ATOM 354 CD1 TYR A 25 -4.986 3.678 -3.067 1.00 0.00 C ATOM 355 CD2 TYR A 25 -3.386 1.917 -2.913 1.00 0.00 C ATOM 356 CE1 TYR A 25 -5.637 3.190 -1.950 1.00 0.00 C ATOM 357 CE2 TYR A 25 -4.033 1.422 -1.796 1.00 0.00 C ATOM 358 CZ TYR A 25 -5.156 2.062 -1.319 1.00 0.00 C ATOM 359 OH TYR A 25 -5.802 1.573 -0.207 1.00 0.00 O ATOM 0 H TYR A 25 -5.094 5.089 -5.602 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.250 3.202 -6.905 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.180 3.084 -4.892 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.934 4.647 -4.644 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.365 4.561 -3.559 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.505 1.414 -3.283 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.518 3.689 -1.573 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.660 0.538 -1.300 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.757 1.785 -0.264 1.00 0.00 H new ATOM 369 N LYS A 26 -4.520 1.108 -6.567 1.00 0.00 N ATOM 370 CA LYS A 26 -5.331 -0.100 -6.514 1.00 0.00 C ATOM 371 C LYS A 26 -4.471 -1.313 -6.175 1.00 0.00 C ATOM 372 O LYS A 26 -3.727 -1.814 -7.017 1.00 0.00 O ATOM 373 CB LYS A 26 -6.039 -0.320 -7.852 1.00 0.00 C ATOM 374 CG LYS A 26 -5.227 0.137 -9.052 1.00 0.00 C ATOM 375 CD LYS A 26 -5.752 -0.470 -10.343 1.00 0.00 C ATOM 376 CE LYS A 26 -5.109 -1.817 -10.626 1.00 0.00 C ATOM 377 NZ LYS A 26 -5.857 -2.584 -11.660 1.00 0.00 N ATOM 0 H LYS A 26 -3.664 1.016 -7.114 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.079 0.024 -5.731 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.269 -1.380 -7.962 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.990 0.213 -7.843 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.258 1.224 -9.121 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.183 -0.144 -8.915 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.834 -0.588 -10.277 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.556 0.210 -11.172 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.082 -1.666 -10.958 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.064 -2.398 -9.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.316 -3.432 -11.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.783 -2.868 -11.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.996 -1.988 -12.501 1.00 0.00 H new ATOM 391 N TRP A 27 -4.575 -1.778 -4.934 1.00 0.00 N ATOM 392 CA TRP A 27 -3.804 -2.931 -4.483 1.00 0.00 C ATOM 393 C TRP A 27 -4.658 -4.195 -4.506 1.00 0.00 C ATOM 394 O TRP A 27 -5.842 -4.161 -4.171 1.00 0.00 O ATOM 395 CB TRP A 27 -3.266 -2.685 -3.072 1.00 0.00 C ATOM 396 CG TRP A 27 -2.899 -3.943 -2.345 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.704 -4.602 -2.399 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.731 -4.692 -1.452 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.743 -5.715 -1.595 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.976 -5.792 -1.003 1.00 0.00 C ATOM 401 CE3 TRP A 27 -5.041 -4.540 -0.989 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.488 -6.733 -0.113 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.548 -5.475 -0.105 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.773 -6.558 0.324 1.00 0.00 C ATOM 0 H TRP A 27 -5.185 -1.374 -4.223 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.965 -3.071 -5.164 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.389 -2.041 -3.133 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.017 -2.147 -2.494 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.853 -4.293 -2.988 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.978 -6.377 -1.461 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.646 -3.707 -1.316 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.893 -7.570 0.220 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.559 -5.367 0.260 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -5.198 -7.271 1.015 1.00 0.00 H new ATOM 415 N LEU A 28 -4.054 -5.308 -4.910 1.00 0.00 N ATOM 416 CA LEU A 28 -4.767 -6.580 -4.982 1.00 0.00 C ATOM 417 C LEU A 28 -4.010 -7.684 -4.249 1.00 0.00 C ATOM 418 O LEU A 28 -2.797 -7.827 -4.402 1.00 0.00 O ATOM 419 CB LEU A 28 -4.983 -6.981 -6.443 1.00 0.00 C ATOM 420 CG LEU A 28 -5.629 -8.352 -6.647 1.00 0.00 C ATOM 421 CD1 LEU A 28 -6.875 -8.489 -5.786 1.00 0.00 C ATOM 422 CD2 LEU A 28 -5.968 -8.566 -8.115 1.00 0.00 C ATOM 0 H LEU A 28 -3.075 -5.356 -5.192 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.733 -6.449 -4.495 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.607 -6.227 -6.923 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.020 -6.970 -6.954 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.916 -9.118 -6.342 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.321 -9.471 -5.945 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.605 -8.378 -4.736 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.593 -7.716 -6.060 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.427 -9.546 -8.243 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.663 -7.794 -8.444 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.057 -8.511 -8.711 1.00 0.00 H new ATOM 434 N ASN A 29 -4.740 -8.462 -3.456 1.00 0.00 N ATOM 435 CA ASN A 29 -4.146 -9.558 -2.698 1.00 0.00 C ATOM 436 C ASN A 29 -4.645 -10.907 -3.212 1.00 0.00 C ATOM 437 O ASN A 29 -5.836 -11.208 -3.140 1.00 0.00 O ATOM 438 CB ASN A 29 -4.473 -9.415 -1.212 1.00 0.00 C ATOM 439 CG ASN A 29 -3.817 -10.490 -0.367 1.00 0.00 C ATOM 440 OD1 ASN A 29 -2.713 -11.040 -0.860 1.00 0.00 O flip ATOM 441 ND2 ASN A 29 -4.297 -10.823 0.718 1.00 0.00 N flip ATOM 0 H ASN A 29 -5.745 -8.354 -3.321 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.065 -9.514 -2.831 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.147 -8.435 -0.864 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.553 -9.459 -1.075 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.147 -10.374 1.059 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.844 -11.548 1.275 1.00 0.00 H new ATOM 448 N LYS A 30 -3.724 -11.712 -3.730 1.00 0.00 N ATOM 449 CA LYS A 30 -4.064 -13.027 -4.258 1.00 0.00 C ATOM 450 C LYS A 30 -4.056 -14.079 -3.155 1.00 0.00 C ATOM 451 O LYS A 30 -4.060 -15.279 -3.429 1.00 0.00 O ATOM 452 CB LYS A 30 -3.075 -13.421 -5.356 1.00 0.00 C ATOM 453 CG LYS A 30 -3.501 -12.984 -6.747 1.00 0.00 C ATOM 454 CD LYS A 30 -2.785 -13.780 -7.825 1.00 0.00 C ATOM 455 CE LYS A 30 -3.063 -15.269 -7.696 1.00 0.00 C ATOM 456 NZ LYS A 30 -2.113 -16.083 -8.505 1.00 0.00 N ATOM 0 H LYS A 30 -2.734 -11.476 -3.795 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.069 -12.975 -4.676 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.102 -12.985 -5.130 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.949 -14.504 -5.348 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.578 -13.110 -6.855 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.290 -11.922 -6.877 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.105 -13.433 -8.808 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.712 -13.602 -7.758 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.992 -15.562 -6.649 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.084 -15.477 -8.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.336 -17.092 -8.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.199 -15.821 -9.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.141 -15.904 -8.182 1.00 0.00 H new ATOM 470 N ILE A 31 -4.036 -13.623 -1.907 1.00 0.00 N ATOM 471 CA ILE A 31 -4.021 -14.530 -0.765 1.00 0.00 C ATOM 472 C ILE A 31 -5.265 -14.359 0.100 1.00 0.00 C ATOM 473 O ILE A 31 -5.776 -15.324 0.666 1.00 0.00 O ATOM 474 CB ILE A 31 -2.770 -14.310 0.107 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.531 -14.883 -0.585 1.00 0.00 C ATOM 476 CG2 ILE A 31 -2.961 -14.945 1.476 1.00 0.00 C ATOM 477 CD1 ILE A 31 -1.332 -16.362 -0.340 1.00 0.00 C ATOM 0 H ILE A 31 -4.030 -12.633 -1.661 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.005 -15.542 -1.169 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.623 -13.238 0.242 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.611 -14.708 -1.658 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.649 -14.344 -0.239 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.069 -14.781 2.081 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.822 -14.494 1.970 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.129 -16.016 1.360 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.436 -16.700 -0.860 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.220 -16.542 0.729 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.196 -16.912 -0.712 1.00 0.00 H new ATOM 489 N SER A 32 -5.747 -13.124 0.200 1.00 0.00 N ATOM 490 CA SER A 32 -6.930 -12.831 1.000 1.00 0.00 C ATOM 491 C SER A 32 -8.017 -12.175 0.154 1.00 0.00 C ATOM 492 O SER A 32 -9.118 -11.912 0.635 1.00 0.00 O ATOM 493 CB SER A 32 -6.563 -11.919 2.172 1.00 0.00 C ATOM 494 OG SER A 32 -6.622 -12.620 3.403 1.00 0.00 O ATOM 0 H SER A 32 -5.337 -12.312 -0.262 1.00 0.00 H new ATOM 0 HA SER A 32 -7.317 -13.774 1.385 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.560 -11.519 2.025 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.244 -11.068 2.202 1.00 0.00 H new ATOM 0 HG SER A 32 -6.381 -12.015 4.136 1.00 0.00 H new ATOM 500 N ASN A 33 -7.700 -11.912 -1.110 1.00 0.00 N ATOM 501 CA ASN A 33 -8.652 -11.286 -2.020 1.00 0.00 C ATOM 502 C ASN A 33 -8.941 -9.851 -1.596 1.00 0.00 C ATOM 503 O ASN A 33 -9.926 -9.251 -2.028 1.00 0.00 O ATOM 504 CB ASN A 33 -9.953 -12.090 -2.060 1.00 0.00 C ATOM 505 CG ASN A 33 -10.802 -11.759 -3.272 1.00 0.00 C ATOM 506 OD1 ASN A 33 -10.283 -11.412 -4.334 1.00 0.00 O ATOM 507 ND2 ASN A 33 -12.117 -11.866 -3.119 1.00 0.00 N ATOM 0 H ASN A 33 -6.793 -12.122 -1.526 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.211 -11.271 -3.017 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.719 -13.155 -2.064 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.526 -11.893 -1.154 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.740 -11.657 -3.899 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.504 -12.157 -2.221 1.00 0.00 H new ATOM 514 N GLU A 34 -8.078 -9.305 -0.745 1.00 0.00 N ATOM 515 CA GLU A 34 -8.240 -7.940 -0.260 1.00 0.00 C ATOM 516 C GLU A 34 -7.705 -6.934 -1.274 1.00 0.00 C ATOM 517 O GLU A 34 -6.582 -7.064 -1.758 1.00 0.00 O ATOM 518 CB GLU A 34 -7.517 -7.764 1.078 1.00 0.00 C ATOM 519 CG GLU A 34 -8.453 -7.486 2.242 1.00 0.00 C ATOM 520 CD GLU A 34 -9.373 -6.309 1.982 1.00 0.00 C ATOM 521 OE1 GLU A 34 -10.346 -6.475 1.215 1.00 0.00 O ATOM 522 OE2 GLU A 34 -9.121 -5.223 2.544 1.00 0.00 O ATOM 0 H GLU A 34 -7.259 -9.788 -0.377 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.305 -7.755 -0.119 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -6.942 -8.665 1.292 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -6.804 -6.944 0.991 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -9.053 -8.374 2.441 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -7.864 -7.291 3.138 1.00 0.00 H new ATOM 529 N ARG A 35 -8.517 -5.932 -1.593 1.00 0.00 N ATOM 530 CA ARG A 35 -8.123 -4.905 -2.550 1.00 0.00 C ATOM 531 C ARG A 35 -8.201 -3.517 -1.921 1.00 0.00 C ATOM 532 O ARG A 35 -9.263 -3.085 -1.476 1.00 0.00 O ATOM 533 CB ARG A 35 -9.014 -4.965 -3.792 1.00 0.00 C ATOM 534 CG ARG A 35 -8.708 -6.144 -4.701 1.00 0.00 C ATOM 535 CD ARG A 35 -9.898 -6.494 -5.579 1.00 0.00 C ATOM 536 NE ARG A 35 -10.621 -7.662 -5.081 1.00 0.00 N ATOM 537 CZ ARG A 35 -11.528 -8.324 -5.790 1.00 0.00 C ATOM 538 NH1 ARG A 35 -11.822 -7.934 -7.024 1.00 0.00 N ATOM 539 NH2 ARG A 35 -12.143 -9.376 -5.268 1.00 0.00 N ATOM 0 H ARG A 35 -9.451 -5.809 -1.203 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.090 -5.095 -2.843 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -10.057 -5.019 -3.479 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.898 -4.041 -4.358 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.849 -5.908 -5.328 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.433 -7.009 -4.097 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -10.576 -5.642 -5.628 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.554 -6.686 -6.595 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.418 -7.987 -4.136 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -11.351 -7.125 -7.429 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -12.519 -8.443 -7.567 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.920 -9.679 -4.320 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -12.839 -9.883 -5.815 1.00 0.00 H new ATOM 553 N TRP A 36 -7.067 -2.825 -1.888 1.00 0.00 N ATOM 554 CA TRP A 36 -7.006 -1.485 -1.314 1.00 0.00 C ATOM 555 C TRP A 36 -7.046 -0.422 -2.407 1.00 0.00 C ATOM 556 O TRP A 36 -6.007 0.076 -2.839 1.00 0.00 O ATOM 557 CB TRP A 36 -5.736 -1.322 -0.477 1.00 0.00 C ATOM 558 CG TRP A 36 -5.752 -2.117 0.793 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.783 -2.221 1.683 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.687 -2.918 1.318 1.00 0.00 C ATOM 561 NE1 TRP A 36 -6.423 -3.039 2.727 1.00 0.00 N ATOM 562 CE2 TRP A 36 -5.142 -3.478 2.525 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.393 -3.215 0.880 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -4.347 -4.319 3.301 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.605 -4.050 1.652 1.00 0.00 C ATOM 566 CH2 TRP A 36 -3.085 -4.594 2.850 1.00 0.00 C ATOM 0 H TRP A 36 -6.178 -3.169 -2.252 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.876 -1.354 -0.671 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.875 -1.623 -1.074 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.603 -0.268 -0.235 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.741 -1.732 1.581 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -7.014 -3.280 3.523 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -3.016 -2.801 -0.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.714 -4.739 4.226 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.603 -4.286 1.325 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.446 -5.244 3.430 1.00 0.00 H new ATOM 577 N LEU A 37 -8.250 -0.080 -2.850 1.00 0.00 N ATOM 578 CA LEU A 37 -8.424 0.924 -3.893 1.00 0.00 C ATOM 579 C LEU A 37 -8.924 2.240 -3.307 1.00 0.00 C ATOM 580 O LEU A 37 -9.829 2.258 -2.473 1.00 0.00 O ATOM 581 CB LEU A 37 -9.401 0.419 -4.956 1.00 0.00 C ATOM 582 CG LEU A 37 -8.789 -0.511 -6.004 1.00 0.00 C ATOM 583 CD1 LEU A 37 -8.224 -1.760 -5.346 1.00 0.00 C ATOM 584 CD2 LEU A 37 -9.823 -0.882 -7.056 1.00 0.00 C ATOM 0 H LEU A 37 -9.120 -0.483 -2.503 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.454 1.102 -4.356 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.217 -0.105 -4.459 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -9.837 1.278 -5.465 1.00 0.00 H new ATOM 0 HG LEU A 37 -7.972 0.016 -6.496 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.793 -2.409 -6.108 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.451 -1.477 -4.631 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.022 -2.290 -4.827 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.370 -1.544 -7.794 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -10.661 -1.390 -6.579 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.180 0.022 -7.550 1.00 0.00 H new ATOM 596 N GLY A 38 -8.328 3.341 -3.754 1.00 0.00 N ATOM 597 CA GLY A 38 -8.722 4.650 -3.267 1.00 0.00 C ATOM 598 C GLY A 38 -7.788 5.747 -3.737 1.00 0.00 C ATOM 599 O GLY A 38 -6.876 5.498 -4.526 1.00 0.00 O ATOM 0 H GLY A 38 -7.578 3.350 -4.446 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.735 4.870 -3.604 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -8.744 4.638 -2.177 1.00 0.00 H new ATOM 603 N CYS A 39 -8.016 6.965 -3.256 1.00 0.00 N ATOM 604 CA CYS A 39 -7.195 8.102 -3.634 1.00 0.00 C ATOM 605 C CYS A 39 -6.152 8.403 -2.562 1.00 0.00 C ATOM 606 O CYS A 39 -6.488 8.610 -1.396 1.00 0.00 O ATOM 607 CB CYS A 39 -8.079 9.325 -3.854 1.00 0.00 C ATOM 608 SG CYS A 39 -9.761 8.936 -4.432 1.00 0.00 S ATOM 0 H CYS A 39 -8.766 7.187 -2.601 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.674 7.857 -4.559 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.148 9.882 -2.920 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.599 9.980 -4.581 1.00 0.00 H new ATOM 613 N ALA A 40 -4.887 8.429 -2.967 1.00 0.00 N ATOM 614 CA ALA A 40 -3.795 8.706 -2.044 1.00 0.00 C ATOM 615 C ALA A 40 -2.992 9.921 -2.497 1.00 0.00 C ATOM 616 O ALA A 40 -3.184 10.427 -3.602 1.00 0.00 O ATOM 617 CB ALA A 40 -2.889 7.490 -1.918 1.00 0.00 C ATOM 0 H ALA A 40 -4.593 8.261 -3.929 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.224 8.928 -1.067 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.077 7.711 -1.225 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.465 6.644 -1.543 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.474 7.242 -2.895 1.00 0.00 H new ATOM 623 N LYS A 41 -2.091 10.383 -1.637 1.00 0.00 N ATOM 624 CA LYS A 41 -1.258 11.538 -1.951 1.00 0.00 C ATOM 625 C LYS A 41 -0.020 11.114 -2.733 1.00 0.00 C ATOM 626 O LYS A 41 0.489 11.864 -3.567 1.00 0.00 O ATOM 627 CB LYS A 41 -0.845 12.260 -0.667 1.00 0.00 C ATOM 628 CG LYS A 41 -1.858 13.290 -0.196 1.00 0.00 C ATOM 629 CD LYS A 41 -3.261 12.708 -0.145 1.00 0.00 C ATOM 630 CE LYS A 41 -3.376 11.626 0.917 1.00 0.00 C ATOM 631 NZ LYS A 41 -2.765 12.046 2.207 1.00 0.00 N ATOM 0 H LYS A 41 -1.919 9.976 -0.718 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.841 12.221 -2.569 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.695 11.523 0.122 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.113 12.753 -0.829 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.577 13.652 0.793 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.843 14.149 -0.866 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.978 13.502 0.063 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.520 12.293 -1.119 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.427 11.383 1.075 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.889 10.717 0.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.066 11.396 2.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.729 12.024 2.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.073 13.012 2.439 1.00 0.00 H new ATOM 645 N THR A 42 0.459 9.905 -2.459 1.00 0.00 N ATOM 646 CA THR A 42 1.636 9.375 -3.138 1.00 0.00 C ATOM 647 C THR A 42 1.333 8.016 -3.760 1.00 0.00 C ATOM 648 O THR A 42 0.172 7.643 -3.926 1.00 0.00 O ATOM 649 CB THR A 42 2.804 9.253 -2.159 1.00 0.00 C ATOM 650 OG1 THR A 42 2.350 9.355 -0.821 1.00 0.00 O ATOM 651 CG2 THR A 42 3.868 10.310 -2.365 1.00 0.00 C ATOM 0 H THR A 42 0.050 9.273 -1.771 1.00 0.00 H new ATOM 0 HA THR A 42 1.911 10.067 -3.933 1.00 0.00 H new ATOM 0 HB THR A 42 3.243 8.274 -2.353 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.112 9.273 -0.210 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.668 10.167 -1.639 1.00 0.00 H new ATOM 0 HG22 THR A 42 4.274 10.226 -3.373 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.429 11.299 -2.232 1.00 0.00 H new ATOM 659 N CYS A 43 2.384 7.278 -4.103 1.00 0.00 N ATOM 660 CA CYS A 43 2.225 5.960 -4.708 1.00 0.00 C ATOM 661 C CYS A 43 2.928 4.892 -3.877 1.00 0.00 C ATOM 662 O CYS A 43 4.051 5.092 -3.413 1.00 0.00 O ATOM 663 CB CYS A 43 2.775 5.959 -6.134 1.00 0.00 C ATOM 664 SG CYS A 43 2.844 4.309 -6.905 1.00 0.00 S ATOM 0 H CYS A 43 3.353 7.569 -3.973 1.00 0.00 H new ATOM 0 HA CYS A 43 1.160 5.728 -4.738 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.156 6.611 -6.751 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.778 6.386 -6.125 1.00 0.00 H new ATOM 669 N THR A 44 2.260 3.759 -3.693 1.00 0.00 N ATOM 670 CA THR A 44 2.820 2.658 -2.918 1.00 0.00 C ATOM 671 C THR A 44 2.786 1.359 -3.716 1.00 0.00 C ATOM 672 O THR A 44 2.536 0.286 -3.165 1.00 0.00 O ATOM 673 CB THR A 44 2.050 2.484 -1.609 1.00 0.00 C ATOM 674 OG1 THR A 44 2.891 1.961 -0.597 1.00 0.00 O ATOM 675 CG2 THR A 44 0.858 1.562 -1.737 1.00 0.00 C ATOM 0 H THR A 44 1.330 3.579 -4.070 1.00 0.00 H new ATOM 0 HA THR A 44 3.859 2.898 -2.691 1.00 0.00 H new ATOM 0 HB THR A 44 1.693 3.481 -1.348 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.380 1.859 0.233 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.355 1.481 -0.773 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.165 1.964 -2.476 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.194 0.575 -2.055 1.00 0.00 H new ATOM 683 N GLU A 45 3.040 1.463 -5.015 1.00 0.00 N ATOM 684 CA GLU A 45 3.041 0.300 -5.890 1.00 0.00 C ATOM 685 C GLU A 45 3.622 -0.916 -5.177 1.00 0.00 C ATOM 686 O GLU A 45 4.638 -0.819 -4.490 1.00 0.00 O ATOM 687 CB GLU A 45 3.845 0.604 -7.153 1.00 0.00 C ATOM 688 CG GLU A 45 3.084 0.334 -8.439 1.00 0.00 C ATOM 689 CD GLU A 45 3.819 -0.616 -9.364 1.00 0.00 C ATOM 690 OE1 GLU A 45 4.808 -1.235 -8.917 1.00 0.00 O ATOM 691 OE2 GLU A 45 3.406 -0.742 -10.536 1.00 0.00 O ATOM 0 H GLU A 45 3.248 2.344 -5.485 1.00 0.00 H new ATOM 0 HA GLU A 45 2.011 0.072 -6.165 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.152 1.650 -7.135 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.755 0.005 -7.147 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.107 -0.084 -8.197 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.908 1.277 -8.957 1.00 0.00 H new ATOM 698 N ILE A 46 2.968 -2.061 -5.347 1.00 0.00 N ATOM 699 CA ILE A 46 3.413 -3.293 -4.725 1.00 0.00 C ATOM 700 C ILE A 46 3.348 -4.458 -5.708 1.00 0.00 C ATOM 701 O ILE A 46 2.423 -5.268 -5.666 1.00 0.00 O ATOM 702 CB ILE A 46 2.572 -3.634 -3.480 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.429 -2.404 -2.583 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.200 -4.787 -2.712 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.080 -2.304 -1.905 1.00 0.00 C ATOM 0 H ILE A 46 2.125 -2.156 -5.914 1.00 0.00 H new ATOM 0 HA ILE A 46 4.447 -3.137 -4.419 1.00 0.00 H new ATOM 0 HB ILE A 46 1.578 -3.942 -3.806 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.209 -2.427 -1.821 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.594 -1.507 -3.181 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.593 -5.014 -1.836 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.253 -5.666 -3.354 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.205 -4.508 -2.395 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.050 -1.408 -1.285 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.296 -2.249 -2.661 1.00 0.00 H new ATOM 0 HD13 ILE A 46 0.921 -3.183 -1.280 1.00 0.00 H new ATOM 717 N ASP A 47 4.335 -4.531 -6.594 1.00 0.00 N ATOM 718 CA ASP A 47 4.389 -5.593 -7.592 1.00 0.00 C ATOM 719 C ASP A 47 5.232 -6.765 -7.099 1.00 0.00 C ATOM 720 O ASP A 47 6.395 -6.907 -7.476 1.00 0.00 O ATOM 721 CB ASP A 47 4.960 -5.057 -8.905 1.00 0.00 C ATOM 722 CG ASP A 47 4.153 -5.498 -10.110 1.00 0.00 C ATOM 723 OD1 ASP A 47 3.869 -6.709 -10.223 1.00 0.00 O ATOM 724 OD2 ASP A 47 3.803 -4.633 -10.941 1.00 0.00 O ATOM 0 H ASP A 47 5.108 -3.868 -6.642 1.00 0.00 H new ATOM 0 HA ASP A 47 3.373 -5.948 -7.762 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.987 -3.968 -8.868 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.989 -5.398 -9.016 1.00 0.00 H new ATOM 729 N THR A 48 4.634 -7.605 -6.259 1.00 0.00 N ATOM 730 CA THR A 48 5.328 -8.768 -5.720 1.00 0.00 C ATOM 731 C THR A 48 4.830 -10.047 -6.382 1.00 0.00 C ATOM 732 O THR A 48 4.680 -10.107 -7.602 1.00 0.00 O ATOM 733 CB THR A 48 5.129 -8.852 -4.206 1.00 0.00 C ATOM 734 OG1 THR A 48 3.778 -8.595 -3.863 1.00 0.00 O ATOM 735 CG2 THR A 48 5.991 -7.879 -3.432 1.00 0.00 C ATOM 0 H THR A 48 3.671 -7.501 -5.938 1.00 0.00 H new ATOM 0 HA THR A 48 6.392 -8.658 -5.932 1.00 0.00 H new ATOM 0 HB THR A 48 5.421 -9.866 -3.933 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.543 -9.102 -3.058 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.799 -7.992 -2.365 1.00 0.00 H new ATOM 0 HG22 THR A 48 7.042 -8.083 -3.636 1.00 0.00 H new ATOM 0 HG23 THR A 48 5.753 -6.860 -3.737 1.00 0.00 H new ATOM 743 N TRP A 49 4.573 -11.067 -5.571 1.00 0.00 N ATOM 744 CA TRP A 49 4.090 -12.342 -6.079 1.00 0.00 C ATOM 745 C TRP A 49 2.588 -12.479 -5.852 1.00 0.00 C ATOM 746 O TRP A 49 1.858 -12.945 -6.726 1.00 0.00 O ATOM 747 CB TRP A 49 4.826 -13.492 -5.393 1.00 0.00 C ATOM 748 CG TRP A 49 5.081 -13.250 -3.937 1.00 0.00 C ATOM 749 CD1 TRP A 49 5.937 -12.334 -3.395 1.00 0.00 C ATOM 750 CD2 TRP A 49 4.476 -13.936 -2.836 1.00 0.00 C ATOM 751 NE1 TRP A 49 5.899 -12.409 -2.023 1.00 0.00 N ATOM 752 CE2 TRP A 49 5.010 -13.385 -1.655 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.533 -14.963 -2.733 1.00 0.00 C ATOM 754 CZ2 TRP A 49 4.631 -13.827 -0.391 1.00 0.00 C ATOM 755 CZ3 TRP A 49 3.159 -15.400 -1.476 1.00 0.00 C ATOM 756 CH2 TRP A 49 3.707 -14.833 -0.320 1.00 0.00 C ATOM 0 H TRP A 49 4.692 -11.034 -4.558 1.00 0.00 H new ATOM 0 HA TRP A 49 4.284 -12.380 -7.151 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.242 -14.406 -5.505 1.00 0.00 H new ATOM 0 HB3 TRP A 49 5.777 -13.658 -5.898 1.00 0.00 H new ATOM 0 HD1 TRP A 49 6.553 -11.651 -3.961 1.00 0.00 H new ATOM 0 HE1 TRP A 49 6.444 -11.832 -1.383 1.00 0.00 H new ATOM 0 HE3 TRP A 49 3.105 -15.407 -3.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 5.052 -13.391 0.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 2.431 -16.193 -1.385 1.00 0.00 H new ATOM 0 HH2 TRP A 49 3.394 -15.197 0.647 1.00 0.00 H new ATOM 767 N ASN A 50 2.134 -12.072 -4.670 1.00 0.00 N ATOM 768 CA ASN A 50 0.723 -12.151 -4.325 1.00 0.00 C ATOM 769 C ASN A 50 0.096 -10.761 -4.263 1.00 0.00 C ATOM 770 O ASN A 50 -1.114 -10.609 -4.427 1.00 0.00 O ATOM 771 CB ASN A 50 0.553 -12.857 -2.980 1.00 0.00 C ATOM 772 CG ASN A 50 1.634 -12.477 -1.988 1.00 0.00 C ATOM 773 OD1 ASN A 50 2.295 -11.449 -2.135 1.00 0.00 O ATOM 774 ND2 ASN A 50 1.820 -13.308 -0.968 1.00 0.00 N ATOM 0 H ASN A 50 2.726 -11.684 -3.936 1.00 0.00 H new ATOM 0 HA ASN A 50 0.214 -12.723 -5.101 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.423 -12.608 -2.563 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.568 -13.936 -3.134 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.533 -13.105 -0.268 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.249 -14.149 -0.885 1.00 0.00 H new ATOM 781 N VAL A 51 0.924 -9.750 -4.024 1.00 0.00 N ATOM 782 CA VAL A 51 0.443 -8.377 -3.937 1.00 0.00 C ATOM 783 C VAL A 51 0.689 -7.627 -5.241 1.00 0.00 C ATOM 784 O VAL A 51 1.746 -7.761 -5.856 1.00 0.00 O ATOM 785 CB VAL A 51 1.120 -7.615 -2.784 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.671 -6.163 -2.765 1.00 0.00 C ATOM 787 CG2 VAL A 51 0.824 -8.290 -1.452 1.00 0.00 C ATOM 0 H VAL A 51 1.929 -9.855 -3.887 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.629 -8.429 -3.746 1.00 0.00 H new ATOM 0 HB VAL A 51 2.198 -7.634 -2.944 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.161 -5.641 -1.943 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.939 -5.687 -3.708 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.410 -6.118 -2.631 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.311 -7.738 -0.648 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.253 -8.304 -1.283 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.202 -9.312 -1.470 1.00 0.00 H new ATOM 797 N TYR A 52 -0.298 -6.840 -5.657 1.00 0.00 N ATOM 798 CA TYR A 52 -0.189 -6.070 -6.891 1.00 0.00 C ATOM 799 C TYR A 52 -0.776 -4.673 -6.716 1.00 0.00 C ATOM 800 O TYR A 52 -1.978 -4.469 -6.882 1.00 0.00 O ATOM 801 CB TYR A 52 -0.901 -6.796 -8.033 1.00 0.00 C ATOM 802 CG TYR A 52 -1.391 -5.872 -9.126 1.00 0.00 C ATOM 803 CD1 TYR A 52 -0.497 -5.139 -9.895 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.748 -5.736 -9.388 1.00 0.00 C ATOM 805 CE1 TYR A 52 -0.942 -4.294 -10.894 1.00 0.00 C ATOM 806 CE2 TYR A 52 -3.201 -4.893 -10.386 1.00 0.00 C ATOM 807 CZ TYR A 52 -2.294 -4.175 -11.136 1.00 0.00 C ATOM 808 OH TYR A 52 -2.741 -3.335 -12.130 1.00 0.00 O ATOM 0 H TYR A 52 -1.180 -6.719 -5.159 1.00 0.00 H new ATOM 0 HA TYR A 52 0.869 -5.971 -7.136 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.221 -7.529 -8.466 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.749 -7.348 -7.628 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.563 -5.231 -9.710 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -3.461 -6.298 -8.803 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -0.234 -3.729 -11.482 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -4.260 -4.798 -10.577 1.00 0.00 H new ATOM 0 HH TYR A 52 -3.371 -3.816 -12.706 1.00 0.00 H new ATOM 818 N ASN A 53 0.083 -3.714 -6.385 1.00 0.00 N ATOM 819 CA ASN A 53 -0.348 -2.335 -6.194 1.00 0.00 C ATOM 820 C ASN A 53 0.047 -1.480 -7.393 1.00 0.00 C ATOM 821 O ASN A 53 1.212 -1.450 -7.787 1.00 0.00 O ATOM 822 CB ASN A 53 0.266 -1.759 -4.916 1.00 0.00 C ATOM 823 CG ASN A 53 -0.471 -0.530 -4.421 1.00 0.00 C ATOM 824 OD1 ASN A 53 0.254 0.571 -4.265 1.00 0.00 O flip ATOM 825 ND2 ASN A 53 -1.678 -0.570 -4.182 1.00 0.00 N flip ATOM 0 H ASN A 53 1.081 -3.867 -6.244 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.434 -2.325 -6.100 1.00 0.00 H new ATOM 0 HB2 ASN A 53 0.258 -2.522 -4.137 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.309 -1.503 -5.101 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -2.196 -1.438 -4.316 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -2.160 0.265 -3.850 1.00 0.00 H new ATOM 832 N LYS A 54 -0.930 -0.794 -7.976 1.00 0.00 N ATOM 833 CA LYS A 54 -0.677 0.053 -9.137 1.00 0.00 C ATOM 834 C LYS A 54 -1.307 1.433 -8.964 1.00 0.00 C ATOM 835 O LYS A 54 -2.515 1.555 -8.766 1.00 0.00 O ATOM 836 CB LYS A 54 -1.219 -0.611 -10.404 1.00 0.00 C ATOM 837 CG LYS A 54 -1.372 0.344 -11.575 1.00 0.00 C ATOM 838 CD LYS A 54 -0.239 1.356 -11.618 1.00 0.00 C ATOM 839 CE LYS A 54 0.751 1.039 -12.728 1.00 0.00 C ATOM 840 NZ LYS A 54 2.098 1.613 -12.452 1.00 0.00 N ATOM 0 H LYS A 54 -1.901 -0.807 -7.665 1.00 0.00 H new ATOM 0 HA LYS A 54 0.402 0.180 -9.230 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.551 -1.422 -10.693 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.188 -1.059 -10.183 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.392 -0.221 -12.507 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.326 0.866 -11.498 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.648 2.355 -11.768 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.279 1.365 -10.659 1.00 0.00 H new ATOM 0 HE2 LYS A 54 0.834 -0.042 -12.843 1.00 0.00 H new ATOM 0 HE3 LYS A 54 0.375 1.432 -13.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.604 1.758 -13.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.993 2.524 -11.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.638 0.958 -11.852 1.00 0.00 H new ATOM 854 N CYS A 55 -0.475 2.468 -9.043 1.00 0.00 N ATOM 855 CA CYS A 55 -0.939 3.838 -8.900 1.00 0.00 C ATOM 856 C CYS A 55 -1.103 4.500 -10.265 1.00 0.00 C ATOM 857 O CYS A 55 -0.360 4.206 -11.201 1.00 0.00 O ATOM 858 CB CYS A 55 0.051 4.634 -8.051 1.00 0.00 C ATOM 859 SG CYS A 55 0.930 3.640 -6.802 1.00 0.00 S ATOM 0 H CYS A 55 0.528 2.379 -9.206 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.910 3.824 -8.406 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.784 5.101 -8.709 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.484 5.439 -7.548 1.00 0.00 H new ATOM 864 N CYS A 56 -2.080 5.396 -10.370 1.00 0.00 N ATOM 865 CA CYS A 56 -2.340 6.098 -11.621 1.00 0.00 C ATOM 866 C CYS A 56 -2.531 7.592 -11.376 1.00 0.00 C ATOM 867 O CYS A 56 -2.890 8.009 -10.275 1.00 0.00 O ATOM 868 CB CYS A 56 -3.574 5.518 -12.307 1.00 0.00 C ATOM 869 SG CYS A 56 -3.197 4.398 -13.694 1.00 0.00 S ATOM 0 H CYS A 56 -2.704 5.652 -9.605 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.476 5.964 -12.272 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.167 4.978 -11.569 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -4.192 6.338 -12.674 1.00 0.00 H new ATOM 874 N THR A 57 -2.285 8.394 -12.407 1.00 0.00 N ATOM 875 CA THR A 57 -2.429 9.842 -12.297 1.00 0.00 C ATOM 876 C THR A 57 -3.437 10.371 -13.312 1.00 0.00 C ATOM 877 O THR A 57 -3.529 11.577 -13.539 1.00 0.00 O ATOM 878 CB THR A 57 -1.076 10.525 -12.502 1.00 0.00 C ATOM 879 OG1 THR A 57 -0.796 10.682 -13.881 1.00 0.00 O ATOM 880 CG2 THR A 57 0.077 9.765 -11.883 1.00 0.00 C ATOM 0 H THR A 57 -1.986 8.067 -13.326 1.00 0.00 H new ATOM 0 HA THR A 57 -2.798 10.069 -11.297 1.00 0.00 H new ATOM 0 HB THR A 57 -1.162 11.491 -12.005 1.00 0.00 H new ATOM 0 HG1 THR A 57 0.073 11.122 -13.990 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.007 10.304 -12.065 1.00 0.00 H new ATOM 0 HG22 THR A 57 -0.084 9.671 -10.809 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.139 8.772 -12.329 1.00 0.00 H new ATOM 888 N THR A 58 -4.192 9.461 -13.919 1.00 0.00 N ATOM 889 CA THR A 58 -5.194 9.839 -14.909 1.00 0.00 C ATOM 890 C THR A 58 -6.583 9.377 -14.481 1.00 0.00 C ATOM 891 O THR A 58 -6.735 8.319 -13.869 1.00 0.00 O ATOM 892 CB THR A 58 -4.844 9.243 -16.273 1.00 0.00 C ATOM 893 OG1 THR A 58 -5.806 8.278 -16.660 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.487 8.574 -16.303 1.00 0.00 C ATOM 0 H THR A 58 -4.129 8.458 -13.743 1.00 0.00 H new ATOM 0 HA THR A 58 -5.200 10.926 -14.986 1.00 0.00 H new ATOM 0 HB THR A 58 -4.831 10.087 -16.962 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.566 7.909 -17.536 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.301 8.173 -17.299 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.716 9.304 -16.056 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.465 7.763 -15.575 1.00 0.00 H new ATOM 902 N ASN A 59 -7.595 10.174 -14.809 1.00 0.00 N ATOM 903 CA ASN A 59 -8.970 9.842 -14.459 1.00 0.00 C ATOM 904 C ASN A 59 -9.213 8.344 -14.593 1.00 0.00 C ATOM 905 O ASN A 59 -8.592 7.677 -15.421 1.00 0.00 O ATOM 906 CB ASN A 59 -9.947 10.613 -15.350 1.00 0.00 C ATOM 907 CG ASN A 59 -11.208 11.017 -14.612 1.00 0.00 C ATOM 908 OD1 ASN A 59 -11.137 11.040 -13.286 1.00 0.00 O flip ATOM 909 ND2 ASN A 59 -12.237 11.304 -15.226 1.00 0.00 N flip ATOM 0 H ASN A 59 -7.488 11.053 -15.316 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.136 10.129 -13.421 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -9.455 11.505 -15.737 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -10.214 9.998 -16.209 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -12.248 11.273 -16.245 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -13.078 11.572 -14.715 1.00 0.00 H new ATOM 916 N LEU A 60 -10.117 7.819 -13.774 1.00 0.00 N ATOM 917 CA LEU A 60 -10.437 6.398 -13.804 1.00 0.00 C ATOM 918 C LEU A 60 -9.338 5.611 -14.511 1.00 0.00 C ATOM 919 O LEU A 60 -9.594 4.907 -15.488 1.00 0.00 O ATOM 920 CB LEU A 60 -11.777 6.173 -14.502 1.00 0.00 C ATOM 921 CG LEU A 60 -12.965 6.902 -13.874 1.00 0.00 C ATOM 922 CD1 LEU A 60 -14.188 6.803 -14.772 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.267 6.335 -12.494 1.00 0.00 C ATOM 0 H LEU A 60 -10.640 8.356 -13.082 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.509 6.042 -12.776 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.685 6.488 -15.541 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.990 5.104 -14.511 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.705 7.955 -13.765 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -15.023 7.328 -14.308 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -13.967 7.255 -15.739 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.452 5.755 -14.914 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -14.115 6.865 -12.061 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -13.507 5.275 -12.581 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.395 6.458 -11.851 1.00 0.00 H new ATOM 935 N CYS A 61 -8.114 5.740 -14.011 1.00 0.00 N ATOM 936 CA CYS A 61 -6.971 5.046 -14.593 1.00 0.00 C ATOM 937 C CYS A 61 -6.745 3.700 -13.909 1.00 0.00 C ATOM 938 O CYS A 61 -6.128 2.799 -14.479 1.00 0.00 O ATOM 939 CB CYS A 61 -5.713 5.909 -14.475 1.00 0.00 C ATOM 940 SG CYS A 61 -4.234 5.182 -15.254 1.00 0.00 S ATOM 0 H CYS A 61 -7.888 6.320 -13.203 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.184 4.866 -15.647 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.908 6.881 -14.928 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.505 6.086 -13.420 1.00 0.00 H new ATOM 945 N ASN A 62 -7.245 3.571 -12.685 1.00 0.00 N ATOM 946 CA ASN A 62 -7.097 2.337 -11.924 1.00 0.00 C ATOM 947 C ASN A 62 -8.392 1.532 -11.933 1.00 0.00 C ATOM 948 O ASN A 62 -9.420 1.985 -11.430 1.00 0.00 O ATOM 949 CB ASN A 62 -6.686 2.648 -10.484 1.00 0.00 C ATOM 950 CG ASN A 62 -7.879 2.921 -9.588 1.00 0.00 C ATOM 951 OD1 ASN A 62 -8.653 3.847 -9.830 1.00 0.00 O ATOM 952 ND2 ASN A 62 -8.033 2.113 -8.546 1.00 0.00 N ATOM 0 H ASN A 62 -7.757 4.307 -12.199 1.00 0.00 H new ATOM 0 HA ASN A 62 -6.317 1.740 -12.397 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.118 1.809 -10.082 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -6.024 3.514 -10.477 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -8.817 2.247 -7.908 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -7.367 1.358 -8.383 1.00 0.00 H new ATOM 959 N THR A 63 -8.333 0.334 -12.508 1.00 0.00 N ATOM 960 CA THR A 63 -9.501 -0.535 -12.582 1.00 0.00 C ATOM 961 C THR A 63 -9.154 -1.952 -12.136 1.00 0.00 C ATOM 962 O THR A 63 -8.965 -2.158 -10.919 1.00 0.00 O ATOM 963 CB THR A 63 -10.056 -0.557 -14.007 1.00 0.00 C ATOM 964 OG1 THR A 63 -11.277 -1.274 -14.057 1.00 0.00 O ATOM 965 CG2 THR A 63 -9.112 -1.188 -15.007 1.00 0.00 C ATOM 966 OXT THR A 63 -9.075 -2.843 -13.008 1.00 0.00 O ATOM 0 H THR A 63 -7.489 -0.056 -12.929 1.00 0.00 H new ATOM 0 HA THR A 63 -10.262 -0.138 -11.910 1.00 0.00 H new ATOM 0 HB THR A 63 -10.200 0.489 -14.278 1.00 0.00 H new ATOM 0 HG1 THR A 63 -11.773 -1.019 -14.863 1.00 0.00 H new ATOM 0 HG21 THR A 63 -9.567 -1.171 -15.997 1.00 0.00 H new ATOM 0 HG22 THR A 63 -8.177 -0.628 -15.028 1.00 0.00 H new ATOM 0 HG23 THR A 63 -8.911 -2.219 -14.717 1.00 0.00 H new TER 974 THR A 63