USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 455 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 51 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -168:sc= 0.0521 (180deg=-0.0288) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.059 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0789 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 167:sc= 0 USER MOD Single : A 25 TYR OH : rot 50:sc= -1.82 USER MOD Single : A 26 ASN : amide:sc= -5.08! C(o=-5.1!,f=-9.3!) USER MOD Single : A 27 SER OG : rot -175:sc= 1.31 USER MOD Single : A 30 LYS NZ :NH3+ 171:sc=-0.00524 (180deg=-0.103) USER MOD Single : A 31 GLN : amide:sc= -0.0166 K(o=-0.017,f=-0.63) USER MOD Single : A 37 TYR OH : rot -116:sc= 0.138 USER MOD Single : A 38 THR OG1 : rot -160:sc= 0.575 USER MOD Single : A 40 GLN : amide:sc= -0.017 X(o=-0.017,f=-0.45) USER MOD Single : A 43 ASN : amide:sc=-0.00654 K(o=-0.0065,f=-3!) USER MOD Single : A 45 ASN : amide:sc= -0.967 K(o=-0.97,f=-5.8!) USER MOD Single : A 46 ASN : amide:sc= -0.382 K(o=-0.38,f=-11!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.48 X(o=-0.48,f=-0.7) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.0132 USER MOD Single : A 60 THR OG1 : rot 54:sc= 0.935 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.964 -14.723 -5.554 1.00 73.13 N ATOM 2 CA LYS A 1 1.817 -15.518 -5.066 1.00 74.43 C ATOM 3 C LYS A 1 1.735 -15.527 -3.552 1.00 13.33 C ATOM 4 O LYS A 1 0.649 -15.618 -2.997 1.00 31.40 O ATOM 5 CB LYS A 1 1.786 -16.948 -5.632 1.00 22.32 C ATOM 6 CG LYS A 1 3.009 -17.802 -5.318 1.00 74.13 C ATOM 7 CD LYS A 1 2.840 -19.225 -5.842 1.00 21.25 C ATOM 8 CE LYS A 1 2.680 -19.261 -7.355 1.00 61.13 C ATOM 9 NZ LYS A 1 2.412 -20.624 -7.852 1.00 15.41 N ATOM 0 H1 LYS A 1 2.871 -14.572 -6.579 1.00 73.13 H new ATOM 0 H2 LYS A 1 2.980 -13.803 -5.069 1.00 73.13 H new ATOM 0 H3 LYS A 1 3.849 -15.234 -5.358 1.00 73.13 H new ATOM 0 HA LYS A 1 0.928 -15.014 -5.447 1.00 74.43 H new ATOM 0 HB2 LYS A 1 0.901 -17.454 -5.246 1.00 22.32 H new ATOM 0 HB3 LYS A 1 1.673 -16.890 -6.715 1.00 22.32 H new ATOM 0 HG2 LYS A 1 3.895 -17.350 -5.764 1.00 74.13 H new ATOM 0 HG3 LYS A 1 3.172 -17.826 -4.240 1.00 74.13 H new ATOM 0 HD2 LYS A 1 3.706 -19.822 -5.555 1.00 21.25 H new ATOM 0 HD3 LYS A 1 1.968 -19.682 -5.374 1.00 21.25 H new ATOM 0 HE2 LYS A 1 1.863 -18.601 -7.649 1.00 61.13 H new ATOM 0 HE3 LYS A 1 3.585 -18.876 -7.824 1.00 61.13 H new ATOM 0 HZ1 LYS A 1 2.310 -20.602 -8.887 1.00 15.41 H new ATOM 0 HZ2 LYS A 1 3.203 -21.249 -7.595 1.00 15.41 H new ATOM 0 HZ3 LYS A 1 1.534 -20.983 -7.425 1.00 15.41 H new ATOM 22 N ASP A 2 2.882 -15.442 -2.867 1.00 14.52 N ATOM 23 CA ASP A 2 2.869 -15.269 -1.408 1.00 20.11 C ATOM 24 C ASP A 2 2.379 -13.860 -1.169 1.00 0.11 C ATOM 25 O ASP A 2 1.742 -13.537 -0.163 1.00 22.24 O ATOM 26 CB ASP A 2 4.276 -15.457 -0.830 1.00 50.23 C ATOM 27 CG ASP A 2 4.321 -15.382 0.684 1.00 31.42 C ATOM 28 OD1 ASP A 2 3.792 -16.296 1.346 1.00 23.32 O ATOM 29 OD2 ASP A 2 4.953 -14.452 1.234 1.00 15.40 O ATOM 0 H ASP A 2 3.811 -15.489 -3.286 1.00 14.52 H new ATOM 0 HA ASP A 2 2.229 -16.005 -0.922 1.00 20.11 H new ATOM 0 HB2 ASP A 2 4.666 -16.423 -1.150 1.00 50.23 H new ATOM 0 HB3 ASP A 2 4.936 -14.694 -1.244 1.00 50.23 H new ATOM 34 N ARG A 3 2.722 -13.035 -2.151 1.00 10.11 N ATOM 35 CA ARG A 3 2.254 -11.695 -2.348 1.00 14.24 C ATOM 36 C ARG A 3 2.948 -11.244 -3.640 1.00 34.04 C ATOM 37 O ARG A 3 3.881 -11.954 -4.101 1.00 53.21 O ATOM 38 CB ARG A 3 2.638 -10.744 -1.153 1.00 31.22 C ATOM 39 CG ARG A 3 4.083 -10.224 -1.118 1.00 5.11 C ATOM 40 CD ARG A 3 5.114 -11.325 -1.039 1.00 51.43 C ATOM 41 NE ARG A 3 6.470 -10.797 -1.154 1.00 11.24 N ATOM 42 CZ ARG A 3 7.259 -10.944 -2.236 1.00 42.23 C ATOM 43 NH1 ARG A 3 6.755 -11.451 -3.379 1.00 24.12 N ATOM 44 NH2 ARG A 3 8.528 -10.561 -2.184 1.00 62.14 N ATOM 0 H ARG A 3 3.382 -13.319 -2.875 1.00 10.11 H new ATOM 0 HA ARG A 3 1.166 -11.655 -2.406 1.00 14.24 H new ATOM 0 HB2 ARG A 3 1.968 -9.884 -1.174 1.00 31.22 H new ATOM 0 HB3 ARG A 3 2.445 -11.275 -0.221 1.00 31.22 H new ATOM 0 HG2 ARG A 3 4.268 -9.626 -2.010 1.00 5.11 H new ATOM 0 HG3 ARG A 3 4.203 -9.562 -0.260 1.00 5.11 H new ATOM 0 HD2 ARG A 3 5.008 -11.857 -0.093 1.00 51.43 H new ATOM 0 HD3 ARG A 3 4.936 -12.050 -1.834 1.00 51.43 H new ATOM 0 HE ARG A 3 6.847 -10.280 -0.359 1.00 11.24 H new ATOM 0 HH11 ARG A 3 5.774 -11.725 -3.426 1.00 24.12 H new ATOM 0 HH12 ARG A 3 7.355 -11.561 -4.196 1.00 24.12 H new ATOM 0 HH21 ARG A 3 8.904 -10.156 -1.326 1.00 62.14 H new ATOM 0 HH22 ARG A 3 9.128 -10.671 -3.002 1.00 62.14 H new ATOM 58 N PRO A 4 2.460 -10.198 -4.296 1.00 52.24 N ATOM 59 CA PRO A 4 3.194 -9.514 -5.376 1.00 55.24 C ATOM 60 C PRO A 4 4.411 -8.803 -4.776 1.00 52.05 C ATOM 61 O PRO A 4 4.333 -8.288 -3.651 1.00 63.20 O ATOM 62 CB PRO A 4 2.184 -8.442 -5.843 1.00 43.32 C ATOM 63 CG PRO A 4 0.862 -8.942 -5.403 1.00 4.32 C ATOM 64 CD PRO A 4 1.113 -9.628 -4.108 1.00 74.10 C ATOM 0 HA PRO A 4 3.537 -10.181 -6.167 1.00 55.24 H new ATOM 0 HB2 PRO A 4 2.406 -7.471 -5.400 1.00 43.32 H new ATOM 0 HB3 PRO A 4 2.217 -8.314 -6.925 1.00 43.32 H new ATOM 0 HG2 PRO A 4 0.152 -8.124 -5.283 1.00 4.32 H new ATOM 0 HG3 PRO A 4 0.437 -9.628 -6.136 1.00 4.32 H new ATOM 0 HD2 PRO A 4 1.081 -8.933 -3.269 1.00 74.10 H new ATOM 0 HD3 PRO A 4 0.371 -10.401 -3.909 1.00 74.10 H new ATOM 72 N SER A 5 5.527 -8.735 -5.495 1.00 2.21 N ATOM 73 CA SER A 5 6.780 -8.117 -5.063 1.00 21.14 C ATOM 74 C SER A 5 6.654 -6.627 -4.747 1.00 73.22 C ATOM 75 O SER A 5 7.520 -6.040 -4.091 1.00 20.35 O ATOM 76 CB SER A 5 7.835 -8.331 -6.139 1.00 32.01 C ATOM 77 OG SER A 5 7.970 -9.712 -6.416 1.00 64.52 O ATOM 0 H SER A 5 5.587 -9.125 -6.435 1.00 2.21 H new ATOM 0 HA SER A 5 7.069 -8.600 -4.130 1.00 21.14 H new ATOM 0 HB2 SER A 5 7.555 -7.795 -7.046 1.00 32.01 H new ATOM 0 HB3 SER A 5 8.790 -7.923 -5.810 1.00 32.01 H new ATOM 0 HG SER A 5 8.649 -9.841 -7.110 1.00 64.52 H new ATOM 83 N LEU A 6 5.544 -6.048 -5.182 1.00 25.22 N ATOM 84 CA LEU A 6 5.303 -4.645 -4.986 1.00 12.43 C ATOM 85 C LEU A 6 4.696 -4.361 -3.624 1.00 4.42 C ATOM 86 O LEU A 6 4.460 -3.255 -3.274 1.00 64.23 O ATOM 87 CB LEU A 6 4.469 -4.053 -6.155 1.00 10.11 C ATOM 88 CG LEU A 6 3.182 -4.793 -6.591 1.00 24.44 C ATOM 89 CD1 LEU A 6 2.071 -4.703 -5.554 1.00 73.44 C ATOM 90 CD2 LEU A 6 2.705 -4.260 -7.927 1.00 62.22 C ATOM 0 H LEU A 6 4.799 -6.540 -5.674 1.00 25.22 H new ATOM 0 HA LEU A 6 6.266 -4.134 -4.996 1.00 12.43 H new ATOM 0 HB2 LEU A 6 4.190 -3.035 -5.881 1.00 10.11 H new ATOM 0 HB3 LEU A 6 5.122 -3.982 -7.025 1.00 10.11 H new ATOM 0 HG LEU A 6 3.435 -5.849 -6.688 1.00 24.44 H new ATOM 0 HD11 LEU A 6 1.193 -5.240 -5.914 1.00 73.44 H new ATOM 0 HD12 LEU A 6 2.410 -5.147 -4.618 1.00 73.44 H new ATOM 0 HD13 LEU A 6 1.813 -3.657 -5.387 1.00 73.44 H new ATOM 0 HD21 LEU A 6 1.799 -4.787 -8.226 1.00 62.22 H new ATOM 0 HD22 LEU A 6 2.493 -3.194 -7.839 1.00 62.22 H new ATOM 0 HD23 LEU A 6 3.479 -4.415 -8.678 1.00 62.22 H new ATOM 102 N CYS A 7 4.424 -5.413 -2.886 1.00 74.42 N ATOM 103 CA CYS A 7 3.929 -5.280 -1.519 1.00 25.04 C ATOM 104 C CYS A 7 5.110 -5.080 -0.556 1.00 11.54 C ATOM 105 O CYS A 7 4.975 -4.629 0.564 1.00 1.44 O ATOM 106 CB CYS A 7 3.137 -6.534 -1.155 1.00 54.21 C ATOM 107 SG CYS A 7 1.750 -6.881 -2.297 1.00 2.32 S ATOM 0 H CYS A 7 4.535 -6.376 -3.203 1.00 74.42 H new ATOM 0 HA CYS A 7 3.275 -4.412 -1.440 1.00 25.04 H new ATOM 0 HB2 CYS A 7 3.812 -7.390 -1.146 1.00 54.21 H new ATOM 0 HB3 CYS A 7 2.746 -6.426 -0.144 1.00 54.21 H new ATOM 112 N ASP A 8 6.259 -5.450 -1.053 1.00 70.52 N ATOM 113 CA ASP A 8 7.566 -5.324 -0.386 1.00 52.11 C ATOM 114 C ASP A 8 8.217 -3.992 -0.853 1.00 72.44 C ATOM 115 O ASP A 8 9.436 -3.849 -0.963 1.00 73.14 O ATOM 116 CB ASP A 8 8.443 -6.541 -0.697 1.00 71.13 C ATOM 117 CG ASP A 8 9.668 -6.610 0.180 1.00 12.43 C ATOM 118 OD1 ASP A 8 9.522 -6.783 1.408 1.00 10.54 O ATOM 119 OD2 ASP A 8 10.790 -6.546 -0.338 1.00 1.02 O ATOM 0 H ASP A 8 6.334 -5.871 -1.979 1.00 70.52 H new ATOM 0 HA ASP A 8 7.448 -5.298 0.697 1.00 52.11 H new ATOM 0 HB2 ASP A 8 7.856 -7.450 -0.568 1.00 71.13 H new ATOM 0 HB3 ASP A 8 8.750 -6.506 -1.742 1.00 71.13 H new ATOM 124 N LEU A 9 7.315 -3.078 -1.215 1.00 43.50 N ATOM 125 CA LEU A 9 7.555 -1.880 -1.979 1.00 24.01 C ATOM 126 C LEU A 9 8.464 -0.966 -1.233 1.00 40.02 C ATOM 127 O LEU A 9 8.822 -1.221 -0.075 1.00 32.14 O ATOM 128 CB LEU A 9 6.223 -1.096 -2.122 1.00 41.13 C ATOM 129 CG LEU A 9 5.645 -0.501 -0.808 1.00 2.15 C ATOM 130 CD1 LEU A 9 4.761 0.677 -1.093 1.00 61.34 C ATOM 131 CD2 LEU A 9 4.850 -1.531 -0.046 1.00 34.02 C ATOM 0 H LEU A 9 6.333 -3.174 -0.958 1.00 43.50 H new ATOM 0 HA LEU A 9 7.979 -2.174 -2.939 1.00 24.01 H new ATOM 0 HB2 LEU A 9 6.376 -0.282 -2.831 1.00 41.13 H new ATOM 0 HB3 LEU A 9 5.477 -1.761 -2.557 1.00 41.13 H new ATOM 0 HG LEU A 9 6.494 -0.181 -0.204 1.00 2.15 H new ATOM 0 HD11 LEU A 9 4.370 1.074 -0.156 1.00 61.34 H new ATOM 0 HD12 LEU A 9 5.337 1.450 -1.602 1.00 61.34 H new ATOM 0 HD13 LEU A 9 3.932 0.365 -1.729 1.00 61.34 H new ATOM 0 HD21 LEU A 9 4.459 -1.085 0.868 1.00 34.02 H new ATOM 0 HD22 LEU A 9 4.022 -1.881 -0.663 1.00 34.02 H new ATOM 0 HD23 LEU A 9 5.494 -2.373 0.208 1.00 34.02 H new ATOM 143 N PRO A 10 8.887 0.105 -1.867 1.00 45.20 N ATOM 144 CA PRO A 10 9.540 1.119 -1.178 1.00 25.54 C ATOM 145 C PRO A 10 8.547 1.924 -0.323 1.00 13.04 C ATOM 146 O PRO A 10 7.685 2.646 -0.843 1.00 2.31 O ATOM 147 CB PRO A 10 10.178 2.008 -2.266 1.00 1.21 C ATOM 148 CG PRO A 10 10.011 1.254 -3.537 1.00 63.20 C ATOM 149 CD PRO A 10 8.836 0.366 -3.322 1.00 13.24 C ATOM 0 HA PRO A 10 10.289 0.725 -0.490 1.00 25.54 H new ATOM 0 HB2 PRO A 10 9.687 2.980 -2.318 1.00 1.21 H new ATOM 0 HB3 PRO A 10 11.231 2.194 -2.054 1.00 1.21 H new ATOM 0 HG2 PRO A 10 9.843 1.930 -4.375 1.00 63.20 H new ATOM 0 HG3 PRO A 10 10.904 0.674 -3.769 1.00 63.20 H new ATOM 0 HD2 PRO A 10 7.904 0.850 -3.614 1.00 13.24 H new ATOM 0 HD3 PRO A 10 8.913 -0.554 -3.901 1.00 13.24 H new ATOM 157 N ALA A 11 8.548 1.447 0.955 1.00 75.14 N ATOM 158 CA ALA A 11 7.751 2.284 2.004 1.00 72.02 C ATOM 159 C ALA A 11 8.553 3.649 2.016 1.00 1.51 C ATOM 160 O ALA A 11 9.455 3.943 2.805 1.00 30.14 O ATOM 161 CB ALA A 11 7.832 1.610 3.370 1.00 51.10 C ATOM 0 H ALA A 11 9.014 0.604 1.292 1.00 75.14 H new ATOM 0 HA ALA A 11 6.691 2.399 1.775 1.00 72.02 H new ATOM 0 HB1 ALA A 11 7.274 2.198 4.099 1.00 51.10 H new ATOM 0 HB2 ALA A 11 7.405 0.609 3.308 1.00 51.10 H new ATOM 0 HB3 ALA A 11 8.875 1.541 3.680 1.00 51.10 H new ATOM 167 N ASP A 12 8.101 4.358 1.016 1.00 21.23 N ATOM 168 CA ASP A 12 8.693 5.636 0.695 1.00 33.43 C ATOM 169 C ASP A 12 7.705 6.800 0.855 1.00 53.12 C ATOM 170 O ASP A 12 6.502 6.629 0.643 1.00 43.13 O ATOM 171 CB ASP A 12 9.385 5.636 -0.668 1.00 54.14 C ATOM 172 CG ASP A 12 10.045 6.960 -0.992 1.00 34.21 C ATOM 173 OD1 ASP A 12 10.857 7.446 -0.174 1.00 60.30 O ATOM 174 OD2 ASP A 12 9.807 7.513 -2.076 1.00 72.01 O ATOM 0 H ASP A 12 7.329 4.077 0.411 1.00 21.23 H new ATOM 0 HA ASP A 12 9.478 5.801 1.433 1.00 33.43 H new ATOM 0 HB2 ASP A 12 10.136 4.846 -0.689 1.00 54.14 H new ATOM 0 HB3 ASP A 12 8.654 5.401 -1.441 1.00 54.14 H new ATOM 179 N SER A 13 8.196 7.915 1.297 1.00 12.21 N ATOM 180 CA SER A 13 7.333 9.025 1.642 1.00 12.44 C ATOM 181 C SER A 13 7.040 10.023 0.501 1.00 41.12 C ATOM 182 O SER A 13 6.043 10.764 0.561 1.00 44.43 O ATOM 183 CB SER A 13 7.843 9.673 2.910 1.00 60.15 C ATOM 184 OG SER A 13 9.270 9.635 2.936 1.00 74.40 O ATOM 0 H SER A 13 9.192 8.091 1.431 1.00 12.21 H new ATOM 0 HA SER A 13 6.341 8.614 1.828 1.00 12.44 H new ATOM 0 HB2 SER A 13 7.497 10.705 2.966 1.00 60.15 H new ATOM 0 HB3 SER A 13 7.441 9.155 3.781 1.00 60.15 H new ATOM 0 HG SER A 13 9.594 10.058 3.759 1.00 74.40 H new ATOM 190 N GLY A 14 7.884 10.079 -0.503 1.00 63.44 N ATOM 191 CA GLY A 14 7.549 10.889 -1.659 1.00 42.22 C ATOM 192 C GLY A 14 8.152 12.273 -1.656 1.00 0.13 C ATOM 193 O GLY A 14 8.735 12.722 -0.649 1.00 53.41 O ATOM 0 H GLY A 14 8.779 9.593 -0.549 1.00 63.44 H new ATOM 0 HA2 GLY A 14 7.876 10.367 -2.558 1.00 42.22 H new ATOM 0 HA3 GLY A 14 6.465 10.980 -1.720 1.00 42.22 H new ATOM 197 N SER A 15 8.013 12.962 -2.775 1.00 64.44 N ATOM 198 CA SER A 15 8.648 14.237 -2.966 1.00 3.14 C ATOM 199 C SER A 15 7.680 15.392 -3.231 1.00 73.54 C ATOM 200 O SER A 15 8.104 16.522 -3.560 1.00 42.23 O ATOM 201 CB SER A 15 9.666 14.119 -4.106 1.00 43.34 C ATOM 202 OG SER A 15 9.084 13.528 -5.263 1.00 74.05 O ATOM 0 H SER A 15 7.457 12.647 -3.570 1.00 64.44 H new ATOM 0 HA SER A 15 9.140 14.488 -2.026 1.00 3.14 H new ATOM 0 HB2 SER A 15 10.051 15.108 -4.355 1.00 43.34 H new ATOM 0 HB3 SER A 15 10.515 13.519 -3.777 1.00 43.34 H new ATOM 0 HG SER A 15 9.757 13.468 -5.973 1.00 74.05 H new ATOM 208 N GLY A 16 6.391 15.131 -3.068 1.00 73.13 N ATOM 209 CA GLY A 16 5.389 16.046 -3.541 1.00 73.31 C ATOM 210 C GLY A 16 5.070 17.213 -2.630 1.00 1.25 C ATOM 211 O GLY A 16 5.596 17.333 -1.514 1.00 62.11 O ATOM 0 H GLY A 16 6.026 14.294 -2.613 1.00 73.13 H new ATOM 0 HA2 GLY A 16 5.712 16.441 -4.504 1.00 73.31 H new ATOM 0 HA3 GLY A 16 4.470 15.487 -3.718 1.00 73.31 H new ATOM 215 N THR A 17 4.206 18.056 -3.122 1.00 1.42 N ATOM 216 CA THR A 17 3.775 19.263 -2.453 1.00 70.30 C ATOM 217 C THR A 17 2.393 19.114 -1.747 1.00 33.14 C ATOM 218 O THR A 17 2.058 19.876 -0.836 1.00 1.44 O ATOM 219 CB THR A 17 3.721 20.419 -3.490 1.00 64.31 C ATOM 220 OG1 THR A 17 4.994 20.486 -4.180 1.00 3.34 O ATOM 221 CG2 THR A 17 3.465 21.768 -2.815 1.00 72.42 C ATOM 0 H THR A 17 3.764 17.922 -4.031 1.00 1.42 H new ATOM 0 HA THR A 17 4.498 19.480 -1.667 1.00 70.30 H new ATOM 0 HB THR A 17 2.904 20.217 -4.183 1.00 64.31 H new ATOM 0 HG1 THR A 17 4.971 21.211 -4.839 1.00 3.34 H new ATOM 0 HG21 THR A 17 3.434 22.553 -3.571 1.00 72.42 H new ATOM 0 HG22 THR A 17 2.512 21.735 -2.286 1.00 72.42 H new ATOM 0 HG23 THR A 17 4.266 21.978 -2.107 1.00 72.42 H new ATOM 229 N LYS A 18 1.647 18.084 -2.085 1.00 4.54 N ATOM 230 CA LYS A 18 0.259 17.888 -1.663 1.00 4.12 C ATOM 231 C LYS A 18 0.232 16.857 -0.514 1.00 71.14 C ATOM 232 O LYS A 18 1.260 16.300 -0.177 1.00 12.50 O ATOM 233 CB LYS A 18 -0.488 17.323 -2.894 1.00 44.41 C ATOM 234 CG LYS A 18 -1.962 17.022 -2.718 1.00 1.24 C ATOM 235 CD LYS A 18 -2.527 16.394 -3.975 1.00 14.24 C ATOM 236 CE LYS A 18 -3.966 15.986 -3.784 1.00 63.00 C ATOM 237 NZ LYS A 18 -4.528 15.378 -4.994 1.00 25.24 N ATOM 0 H LYS A 18 1.992 17.331 -2.680 1.00 4.54 H new ATOM 0 HA LYS A 18 -0.201 18.812 -1.314 1.00 4.12 H new ATOM 0 HB2 LYS A 18 -0.382 18.035 -3.712 1.00 44.41 H new ATOM 0 HB3 LYS A 18 0.012 16.405 -3.203 1.00 44.41 H new ATOM 0 HG2 LYS A 18 -2.104 16.349 -1.872 1.00 1.24 H new ATOM 0 HG3 LYS A 18 -2.502 17.940 -2.488 1.00 1.24 H new ATOM 0 HD2 LYS A 18 -2.454 17.101 -4.802 1.00 14.24 H new ATOM 0 HD3 LYS A 18 -1.933 15.522 -4.247 1.00 14.24 H new ATOM 0 HE2 LYS A 18 -4.036 15.280 -2.957 1.00 63.00 H new ATOM 0 HE3 LYS A 18 -4.557 16.859 -3.508 1.00 63.00 H new ATOM 0 HZ1 LYS A 18 -5.518 15.112 -4.821 1.00 25.24 H new ATOM 0 HZ2 LYS A 18 -4.485 16.060 -5.778 1.00 25.24 H new ATOM 0 HZ3 LYS A 18 -3.980 14.530 -5.243 1.00 25.24 H new ATOM 251 N ALA A 19 -0.900 16.703 0.142 1.00 4.31 N ATOM 252 CA ALA A 19 -1.102 15.641 1.121 1.00 1.21 C ATOM 253 C ALA A 19 -2.225 14.744 0.632 1.00 21.32 C ATOM 254 O ALA A 19 -3.321 15.211 0.306 1.00 12.54 O ATOM 255 CB ALA A 19 -1.426 16.203 2.488 1.00 13.32 C ATOM 0 H ALA A 19 -1.711 17.309 0.015 1.00 4.31 H new ATOM 0 HA ALA A 19 -0.181 15.066 1.223 1.00 1.21 H new ATOM 0 HB1 ALA A 19 -1.570 15.384 3.193 1.00 13.32 H new ATOM 0 HB2 ALA A 19 -0.603 16.833 2.827 1.00 13.32 H new ATOM 0 HB3 ALA A 19 -2.338 16.797 2.430 1.00 13.32 H new ATOM 261 N GLU A 20 -1.941 13.472 0.553 1.00 1.32 N ATOM 262 CA GLU A 20 -2.837 12.487 0.019 1.00 34.15 C ATOM 263 C GLU A 20 -2.748 11.221 0.871 1.00 41.24 C ATOM 264 O GLU A 20 -1.669 10.644 1.066 1.00 3.12 O ATOM 265 CB GLU A 20 -2.381 12.198 -1.421 1.00 73.53 C ATOM 266 CG GLU A 20 -3.105 11.088 -2.135 1.00 50.50 C ATOM 267 CD GLU A 20 -4.551 11.367 -2.412 1.00 20.32 C ATOM 268 OE1 GLU A 20 -5.370 11.222 -1.497 1.00 72.14 O ATOM 269 OE2 GLU A 20 -4.882 11.664 -3.574 1.00 34.33 O ATOM 0 H GLU A 20 -1.053 13.083 0.868 1.00 1.32 H new ATOM 0 HA GLU A 20 -3.870 12.835 0.026 1.00 34.15 H new ATOM 0 HB2 GLU A 20 -2.491 13.111 -2.006 1.00 73.53 H new ATOM 0 HB3 GLU A 20 -1.318 11.958 -1.403 1.00 73.53 H new ATOM 0 HG2 GLU A 20 -2.599 10.890 -3.080 1.00 50.50 H new ATOM 0 HG3 GLU A 20 -3.031 10.180 -1.537 1.00 50.50 H new ATOM 276 N LYS A 21 -3.865 10.840 1.408 1.00 45.31 N ATOM 277 CA LYS A 21 -3.911 9.793 2.397 1.00 13.41 C ATOM 278 C LYS A 21 -4.215 8.475 1.730 1.00 53.01 C ATOM 279 O LYS A 21 -5.353 8.249 1.297 1.00 31.23 O ATOM 280 CB LYS A 21 -4.984 10.186 3.462 1.00 24.33 C ATOM 281 CG LYS A 21 -5.133 9.284 4.701 1.00 34.31 C ATOM 282 CD LYS A 21 -5.877 7.974 4.447 1.00 24.05 C ATOM 283 CE LYS A 21 -7.335 8.191 4.098 1.00 45.11 C ATOM 284 NZ LYS A 21 -8.044 6.907 3.961 1.00 62.41 N ATOM 0 H LYS A 21 -4.774 11.242 1.177 1.00 45.31 H new ATOM 0 HA LYS A 21 -2.950 9.676 2.898 1.00 13.41 H new ATOM 0 HB2 LYS A 21 -4.758 11.195 3.808 1.00 24.33 H new ATOM 0 HB3 LYS A 21 -5.951 10.230 2.962 1.00 24.33 H new ATOM 0 HG2 LYS A 21 -4.140 9.054 5.088 1.00 34.31 H new ATOM 0 HG3 LYS A 21 -5.657 9.840 5.478 1.00 34.31 H new ATOM 0 HD2 LYS A 21 -5.389 7.435 3.635 1.00 24.05 H new ATOM 0 HD3 LYS A 21 -5.809 7.344 5.334 1.00 24.05 H new ATOM 0 HE2 LYS A 21 -7.812 8.793 4.872 1.00 45.11 H new ATOM 0 HE3 LYS A 21 -7.410 8.752 3.167 1.00 45.11 H new ATOM 0 HZ1 LYS A 21 -9.040 7.084 3.722 1.00 62.41 H new ATOM 0 HZ2 LYS A 21 -7.602 6.345 3.206 1.00 62.41 H new ATOM 0 HZ3 LYS A 21 -7.991 6.384 4.858 1.00 62.41 H new ATOM 298 N ARG A 22 -3.220 7.617 1.608 1.00 52.51 N ATOM 299 CA ARG A 22 -3.516 6.351 0.966 1.00 34.31 C ATOM 300 C ARG A 22 -3.004 5.131 1.714 1.00 60.22 C ATOM 301 O ARG A 22 -2.472 5.338 2.806 1.00 34.43 O ATOM 302 CB ARG A 22 -3.067 6.331 -0.494 1.00 13.03 C ATOM 303 CG ARG A 22 -3.742 7.388 -1.335 1.00 4.34 C ATOM 304 CD ARG A 22 -3.609 7.129 -2.799 1.00 2.15 C ATOM 305 NE ARG A 22 -3.970 8.318 -3.555 1.00 42.31 N ATOM 306 CZ ARG A 22 -3.532 8.612 -4.770 1.00 10.23 C ATOM 307 NH1 ARG A 22 -2.926 7.687 -5.495 1.00 3.32 N ATOM 308 NH2 ARG A 22 -3.752 9.819 -5.266 1.00 25.54 N ATOM 0 H ARG A 22 -2.260 7.757 1.922 1.00 52.51 H new ATOM 0 HA ARG A 22 -4.603 6.276 0.993 1.00 34.31 H new ATOM 0 HB2 ARG A 22 -1.987 6.475 -0.538 1.00 13.03 H new ATOM 0 HB3 ARG A 22 -3.276 5.349 -0.919 1.00 13.03 H new ATOM 0 HG2 ARG A 22 -4.799 7.435 -1.073 1.00 4.34 H new ATOM 0 HG3 ARG A 22 -3.312 8.362 -1.102 1.00 4.34 H new ATOM 0 HD2 ARG A 22 -2.585 6.838 -3.032 1.00 2.15 H new ATOM 0 HD3 ARG A 22 -4.251 6.297 -3.088 1.00 2.15 H new ATOM 0 HE ARG A 22 -4.611 8.978 -3.115 1.00 42.31 H new ATOM 0 HH11 ARG A 22 -2.796 6.748 -5.119 1.00 3.32 H new ATOM 0 HH12 ARG A 22 -2.588 7.913 -6.431 1.00 3.32 H new ATOM 0 HH21 ARG A 22 -4.255 10.513 -4.714 1.00 25.54 H new ATOM 0 HH22 ARG A 22 -3.419 10.055 -6.201 1.00 25.54 H new ATOM 322 N ILE A 23 -3.038 3.925 1.242 1.00 64.40 N ATOM 323 CA ILE A 23 -2.600 2.820 2.069 1.00 52.02 C ATOM 324 C ILE A 23 -1.666 1.930 1.251 1.00 12.13 C ATOM 325 O ILE A 23 -1.826 1.842 0.027 1.00 64.20 O ATOM 326 CB ILE A 23 -3.846 2.019 2.640 1.00 4.44 C ATOM 327 CG1 ILE A 23 -3.426 0.946 3.630 1.00 70.21 C ATOM 328 CG2 ILE A 23 -4.656 1.364 1.527 1.00 50.02 C ATOM 329 CD1 ILE A 23 -4.588 0.292 4.351 1.00 40.41 C ATOM 0 H ILE A 23 -3.357 3.672 0.307 1.00 64.40 H new ATOM 0 HA ILE A 23 -2.050 3.195 2.932 1.00 52.02 H new ATOM 0 HB ILE A 23 -4.465 2.756 3.152 1.00 4.44 H new ATOM 0 HG12 ILE A 23 -2.860 0.179 3.102 1.00 70.21 H new ATOM 0 HG13 ILE A 23 -2.755 1.387 4.367 1.00 70.21 H new ATOM 0 HG21 ILE A 23 -5.500 0.826 1.959 1.00 50.02 H new ATOM 0 HG22 ILE A 23 -5.025 2.131 0.846 1.00 50.02 H new ATOM 0 HG23 ILE A 23 -4.023 0.666 0.979 1.00 50.02 H new ATOM 0 HD11 ILE A 23 -4.210 -0.463 5.041 1.00 40.41 H new ATOM 0 HD12 ILE A 23 -5.142 1.047 4.908 1.00 40.41 H new ATOM 0 HD13 ILE A 23 -5.249 -0.180 3.623 1.00 40.41 H new ATOM 341 N TYR A 24 -0.699 1.298 1.896 1.00 3.42 N ATOM 342 CA TYR A 24 0.229 0.423 1.205 1.00 61.32 C ATOM 343 C TYR A 24 0.414 -0.792 2.078 1.00 53.53 C ATOM 344 O TYR A 24 -0.011 -0.791 3.221 1.00 61.33 O ATOM 345 CB TYR A 24 1.614 1.096 0.974 1.00 64.23 C ATOM 346 CG TYR A 24 2.481 1.382 2.210 1.00 33.42 C ATOM 347 CD1 TYR A 24 2.167 2.355 3.126 1.00 4.20 C ATOM 348 CD2 TYR A 24 3.647 0.664 2.418 1.00 22.15 C ATOM 349 CE1 TYR A 24 2.987 2.607 4.217 1.00 5.43 C ATOM 350 CE2 TYR A 24 4.469 0.913 3.491 1.00 51.45 C ATOM 351 CZ TYR A 24 4.132 1.883 4.390 1.00 21.45 C ATOM 352 OH TYR A 24 4.973 2.162 5.460 1.00 32.33 O ATOM 0 H TYR A 24 -0.537 1.376 2.900 1.00 3.42 H new ATOM 0 HA TYR A 24 -0.174 0.175 0.223 1.00 61.32 H new ATOM 0 HB2 TYR A 24 2.188 0.460 0.301 1.00 64.23 H new ATOM 0 HB3 TYR A 24 1.447 2.040 0.455 1.00 64.23 H new ATOM 0 HD1 TYR A 24 1.265 2.935 2.995 1.00 4.20 H new ATOM 0 HD2 TYR A 24 3.918 -0.113 1.718 1.00 22.15 H new ATOM 0 HE1 TYR A 24 2.720 3.375 4.928 1.00 5.43 H new ATOM 0 HE2 TYR A 24 5.377 0.344 3.622 1.00 51.45 H new ATOM 0 HH TYR A 24 5.623 1.436 5.564 1.00 32.33 H new ATOM 362 N TYR A 25 1.006 -1.814 1.569 1.00 33.31 N ATOM 363 CA TYR A 25 1.228 -2.979 2.372 1.00 35.34 C ATOM 364 C TYR A 25 2.497 -2.872 3.179 1.00 2.24 C ATOM 365 O TYR A 25 3.519 -2.481 2.656 1.00 61.14 O ATOM 366 CB TYR A 25 1.356 -4.182 1.435 1.00 24.02 C ATOM 367 CG TYR A 25 1.532 -5.526 2.127 1.00 44.23 C ATOM 368 CD1 TYR A 25 0.467 -6.160 2.757 1.00 63.35 C ATOM 369 CD2 TYR A 25 2.750 -6.176 2.102 1.00 51.31 C ATOM 370 CE1 TYR A 25 0.627 -7.406 3.334 1.00 31.11 C ATOM 371 CE2 TYR A 25 2.920 -7.407 2.678 1.00 71.54 C ATOM 372 CZ TYR A 25 1.862 -8.020 3.288 1.00 30.03 C ATOM 373 OH TYR A 25 2.038 -9.260 3.845 1.00 35.33 O ATOM 0 H TYR A 25 1.345 -1.874 0.609 1.00 33.31 H new ATOM 0 HA TYR A 25 0.392 -3.086 3.064 1.00 35.34 H new ATOM 0 HB2 TYR A 25 0.467 -4.229 0.806 1.00 24.02 H new ATOM 0 HB3 TYR A 25 2.206 -4.018 0.773 1.00 24.02 H new ATOM 0 HD1 TYR A 25 -0.496 -5.673 2.796 1.00 63.35 H new ATOM 0 HD2 TYR A 25 3.590 -5.702 1.616 1.00 51.31 H new ATOM 0 HE1 TYR A 25 -0.207 -7.894 3.816 1.00 31.11 H new ATOM 0 HE2 TYR A 25 3.885 -7.891 2.650 1.00 71.54 H new ATOM 0 HH TYR A 25 1.336 -9.865 3.526 1.00 35.33 H new ATOM 383 N ASN A 26 2.450 -3.232 4.421 1.00 4.42 N ATOM 384 CA ASN A 26 3.650 -3.307 5.193 1.00 64.53 C ATOM 385 C ASN A 26 4.095 -4.735 5.179 1.00 71.33 C ATOM 386 O ASN A 26 3.400 -5.631 5.663 1.00 12.25 O ATOM 387 CB ASN A 26 3.473 -2.746 6.611 1.00 33.34 C ATOM 388 CG ASN A 26 4.762 -2.739 7.435 1.00 43.14 C ATOM 389 OD1 ASN A 26 5.582 -3.665 7.382 1.00 50.12 O ATOM 390 ND2 ASN A 26 4.979 -1.677 8.166 1.00 71.43 N ATOM 0 H ASN A 26 1.597 -3.478 4.922 1.00 4.42 H new ATOM 0 HA ASN A 26 4.423 -2.676 4.754 1.00 64.53 H new ATOM 0 HB2 ASN A 26 3.089 -1.728 6.544 1.00 33.34 H new ATOM 0 HB3 ASN A 26 2.721 -3.336 7.134 1.00 33.34 H new ATOM 0 HD21 ASN A 26 5.839 -1.598 8.709 1.00 71.43 H new ATOM 0 HD22 ASN A 26 4.288 -0.927 8.194 1.00 71.43 H new ATOM 397 N SER A 27 5.247 -4.919 4.604 1.00 3.00 N ATOM 398 CA SER A 27 5.743 -6.236 4.311 1.00 74.45 C ATOM 399 C SER A 27 6.144 -7.006 5.583 1.00 4.33 C ATOM 400 O SER A 27 5.901 -8.210 5.690 1.00 52.23 O ATOM 401 CB SER A 27 6.857 -6.159 3.252 1.00 11.55 C ATOM 402 OG SER A 27 7.330 -7.430 2.840 1.00 42.21 O ATOM 0 H SER A 27 5.871 -4.162 4.324 1.00 3.00 H new ATOM 0 HA SER A 27 4.935 -6.826 3.879 1.00 74.45 H new ATOM 0 HB2 SER A 27 6.484 -5.619 2.382 1.00 11.55 H new ATOM 0 HB3 SER A 27 7.690 -5.582 3.653 1.00 11.55 H new ATOM 0 HG SER A 27 8.082 -7.315 2.223 1.00 42.21 H new ATOM 408 N ALA A 28 6.720 -6.315 6.553 1.00 32.42 N ATOM 409 CA ALA A 28 7.167 -6.941 7.782 1.00 11.12 C ATOM 410 C ALA A 28 5.990 -7.218 8.721 1.00 53.33 C ATOM 411 O ALA A 28 5.928 -8.247 9.378 1.00 52.35 O ATOM 412 CB ALA A 28 8.170 -6.040 8.476 1.00 43.44 C ATOM 0 H ALA A 28 6.889 -5.310 6.509 1.00 32.42 H new ATOM 0 HA ALA A 28 7.635 -7.893 7.530 1.00 11.12 H new ATOM 0 HB1 ALA A 28 8.505 -6.512 9.400 1.00 43.44 H new ATOM 0 HB2 ALA A 28 9.026 -5.876 7.821 1.00 43.44 H new ATOM 0 HB3 ALA A 28 7.701 -5.083 8.707 1.00 43.44 H new ATOM 418 N ARG A 29 5.054 -6.274 8.756 1.00 74.04 N ATOM 419 CA ARG A 29 3.866 -6.434 9.623 1.00 42.15 C ATOM 420 C ARG A 29 2.835 -7.387 8.996 1.00 12.34 C ATOM 421 O ARG A 29 1.901 -7.834 9.654 1.00 74.14 O ATOM 422 CB ARG A 29 3.229 -5.102 10.085 1.00 33.14 C ATOM 423 CG ARG A 29 4.000 -4.338 11.185 1.00 72.03 C ATOM 424 CD ARG A 29 5.320 -3.775 10.692 1.00 73.44 C ATOM 425 NE ARG A 29 6.047 -3.007 11.716 1.00 43.11 N ATOM 426 CZ ARG A 29 6.041 -1.663 11.822 1.00 74.40 C ATOM 427 NH1 ARG A 29 5.096 -0.951 11.225 1.00 74.22 N ATOM 428 NH2 ARG A 29 6.939 -1.047 12.588 1.00 34.30 N ATOM 0 H ARG A 29 5.081 -5.410 8.215 1.00 74.04 H new ATOM 0 HA ARG A 29 4.234 -6.895 10.540 1.00 42.15 H new ATOM 0 HB2 ARG A 29 3.127 -4.449 9.218 1.00 33.14 H new ATOM 0 HB3 ARG A 29 2.222 -5.309 10.449 1.00 33.14 H new ATOM 0 HG2 ARG A 29 3.379 -3.524 11.559 1.00 72.03 H new ATOM 0 HG3 ARG A 29 4.186 -5.008 12.024 1.00 72.03 H new ATOM 0 HD2 ARG A 29 5.950 -4.595 10.348 1.00 73.44 H new ATOM 0 HD3 ARG A 29 5.134 -3.133 9.831 1.00 73.44 H new ATOM 0 HE ARG A 29 6.597 -3.531 12.397 1.00 43.11 H new ATOM 0 HH11 ARG A 29 4.370 -1.420 10.683 1.00 74.22 H new ATOM 0 HH12 ARG A 29 5.095 0.066 11.307 1.00 74.22 H new ATOM 0 HH21 ARG A 29 7.635 -1.592 13.097 1.00 34.30 H new ATOM 0 HH22 ARG A 29 6.931 -0.030 12.666 1.00 34.30 H new ATOM 442 N LYS A 30 3.036 -7.663 7.707 1.00 10.33 N ATOM 443 CA LYS A 30 2.133 -8.487 6.870 1.00 52.30 C ATOM 444 C LYS A 30 0.671 -7.903 6.873 1.00 22.53 C ATOM 445 O LYS A 30 -0.322 -8.608 6.768 1.00 41.05 O ATOM 446 CB LYS A 30 2.251 -10.002 7.326 1.00 51.03 C ATOM 447 CG LYS A 30 1.505 -11.068 6.492 1.00 53.52 C ATOM 448 CD LYS A 30 0.210 -11.536 7.143 1.00 53.34 C ATOM 449 CE LYS A 30 -0.511 -12.583 6.292 1.00 72.44 C ATOM 450 NZ LYS A 30 0.278 -13.819 6.100 1.00 43.50 N ATOM 0 H LYS A 30 3.847 -7.317 7.195 1.00 10.33 H new ATOM 0 HA LYS A 30 2.433 -8.453 5.823 1.00 52.30 H new ATOM 0 HB2 LYS A 30 3.308 -10.266 7.338 1.00 51.03 H new ATOM 0 HB3 LYS A 30 1.894 -10.071 8.353 1.00 51.03 H new ATOM 0 HG2 LYS A 30 1.282 -10.659 5.506 1.00 53.52 H new ATOM 0 HG3 LYS A 30 2.160 -11.926 6.341 1.00 53.52 H new ATOM 0 HD2 LYS A 30 0.428 -11.955 8.125 1.00 53.34 H new ATOM 0 HD3 LYS A 30 -0.447 -10.681 7.300 1.00 53.34 H new ATOM 0 HE2 LYS A 30 -1.460 -12.835 6.764 1.00 72.44 H new ATOM 0 HE3 LYS A 30 -0.744 -12.153 5.318 1.00 72.44 H new ATOM 0 HZ1 LYS A 30 -0.316 -14.544 5.649 1.00 43.50 H new ATOM 0 HZ2 LYS A 30 1.098 -13.617 5.493 1.00 43.50 H new ATOM 0 HZ3 LYS A 30 0.608 -14.167 7.023 1.00 43.50 H new ATOM 464 N GLN A 31 0.585 -6.590 6.948 1.00 72.15 N ATOM 465 CA GLN A 31 -0.678 -5.841 7.018 1.00 22.10 C ATOM 466 C GLN A 31 -0.611 -4.528 6.258 1.00 34.33 C ATOM 467 O GLN A 31 0.442 -3.882 6.203 1.00 44.05 O ATOM 468 CB GLN A 31 -1.064 -5.569 8.488 1.00 51.04 C ATOM 469 CG GLN A 31 -0.137 -4.638 9.240 1.00 64.42 C ATOM 470 CD GLN A 31 -0.519 -4.488 10.697 1.00 43.53 C ATOM 471 OE1 GLN A 31 -0.051 -5.227 11.551 1.00 3.14 O ATOM 472 NE2 GLN A 31 -1.373 -3.552 10.990 1.00 11.54 N ATOM 0 H GLN A 31 1.408 -5.987 6.963 1.00 72.15 H new ATOM 0 HA GLN A 31 -1.440 -6.461 6.546 1.00 22.10 H new ATOM 0 HB2 GLN A 31 -2.070 -5.149 8.510 1.00 51.04 H new ATOM 0 HB3 GLN A 31 -1.104 -6.521 9.018 1.00 51.04 H new ATOM 0 HG2 GLN A 31 0.883 -5.015 9.173 1.00 64.42 H new ATOM 0 HG3 GLN A 31 -0.147 -3.658 8.763 1.00 64.42 H new ATOM 0 HE21 GLN A 31 -1.745 -2.952 10.254 1.00 11.54 H new ATOM 0 HE22 GLN A 31 -1.671 -3.418 11.956 1.00 11.54 H new ATOM 481 N CYS A 32 -1.706 -4.179 5.605 1.00 30.02 N ATOM 482 CA CYS A 32 -1.596 -2.985 4.840 1.00 20.04 C ATOM 483 C CYS A 32 -1.917 -1.763 5.697 1.00 23.44 C ATOM 484 O CYS A 32 -2.920 -1.764 6.404 1.00 21.44 O ATOM 485 CB CYS A 32 -2.429 -3.037 3.536 1.00 14.02 C ATOM 486 SG CYS A 32 -4.190 -3.498 3.694 1.00 24.43 S ATOM 0 H CYS A 32 -2.602 -4.667 5.593 1.00 30.02 H new ATOM 0 HA CYS A 32 -0.559 -2.894 4.517 1.00 20.04 H new ATOM 0 HB2 CYS A 32 -2.377 -2.057 3.061 1.00 14.02 H new ATOM 0 HB3 CYS A 32 -1.953 -3.745 2.858 1.00 14.02 H new ATOM 491 N LEU A 33 -1.117 -0.747 5.652 1.00 70.31 N ATOM 492 CA LEU A 33 -1.236 0.393 6.520 1.00 11.11 C ATOM 493 C LEU A 33 -0.977 1.663 5.750 1.00 31.25 C ATOM 494 O LEU A 33 -0.334 1.678 4.712 1.00 21.05 O ATOM 495 CB LEU A 33 -0.337 0.214 7.781 1.00 41.41 C ATOM 496 CG LEU A 33 1.149 -0.138 7.601 1.00 23.23 C ATOM 497 CD1 LEU A 33 1.944 1.013 7.048 1.00 14.00 C ATOM 498 CD2 LEU A 33 1.738 -0.593 8.917 1.00 11.43 C ATOM 0 H LEU A 33 -0.340 -0.680 4.995 1.00 70.31 H new ATOM 0 HA LEU A 33 -2.256 0.473 6.895 1.00 11.11 H new ATOM 0 HB2 LEU A 33 -0.387 1.140 8.354 1.00 41.41 H new ATOM 0 HB3 LEU A 33 -0.786 -0.566 8.396 1.00 41.41 H new ATOM 0 HG LEU A 33 1.206 -0.949 6.875 1.00 23.23 H new ATOM 0 HD11 LEU A 33 2.987 0.716 6.939 1.00 14.00 H new ATOM 0 HD12 LEU A 33 1.544 1.297 6.075 1.00 14.00 H new ATOM 0 HD13 LEU A 33 1.878 1.861 7.729 1.00 14.00 H new ATOM 0 HD21 LEU A 33 2.791 -0.840 8.779 1.00 11.43 H new ATOM 0 HD22 LEU A 33 1.646 0.206 9.652 1.00 11.43 H new ATOM 0 HD23 LEU A 33 1.202 -1.474 9.270 1.00 11.43 H new ATOM 510 N ARG A 34 -1.607 2.692 6.249 1.00 33.14 N ATOM 511 CA ARG A 34 -1.713 3.970 5.590 1.00 2.44 C ATOM 512 C ARG A 34 -0.407 4.767 5.687 1.00 70.23 C ATOM 513 O ARG A 34 0.253 4.790 6.735 1.00 71.22 O ATOM 514 CB ARG A 34 -2.929 4.720 6.231 1.00 74.43 C ATOM 515 CG ARG A 34 -3.365 6.059 5.612 1.00 43.33 C ATOM 516 CD ARG A 34 -2.422 7.219 5.874 1.00 4.31 C ATOM 517 NE ARG A 34 -2.325 7.550 7.287 1.00 53.22 N ATOM 518 CZ ARG A 34 -1.229 8.008 7.884 1.00 1.12 C ATOM 519 NH1 ARG A 34 -0.148 8.255 7.166 1.00 10.33 N ATOM 520 NH2 ARG A 34 -1.242 8.268 9.174 1.00 71.24 N ATOM 0 H ARG A 34 -2.076 2.665 7.154 1.00 33.14 H new ATOM 0 HA ARG A 34 -1.884 3.841 4.521 1.00 2.44 H new ATOM 0 HB2 ARG A 34 -3.786 4.047 6.206 1.00 74.43 H new ATOM 0 HB3 ARG A 34 -2.694 4.899 7.280 1.00 74.43 H new ATOM 0 HG2 ARG A 34 -3.467 5.929 4.535 1.00 43.33 H new ATOM 0 HG3 ARG A 34 -4.351 6.317 5.997 1.00 43.33 H new ATOM 0 HD2 ARG A 34 -1.431 6.971 5.494 1.00 4.31 H new ATOM 0 HD3 ARG A 34 -2.765 8.094 5.322 1.00 4.31 H new ATOM 0 HE ARG A 34 -3.158 7.421 7.861 1.00 53.22 H new ATOM 0 HH11 ARG A 34 -0.157 8.094 6.159 1.00 10.33 H new ATOM 0 HH12 ARG A 34 0.696 8.607 7.619 1.00 10.33 H new ATOM 0 HH21 ARG A 34 -2.093 8.118 9.716 1.00 71.24 H new ATOM 0 HH22 ARG A 34 -0.401 8.619 9.632 1.00 71.24 H new ATOM 534 N PHE A 35 -0.062 5.422 4.588 1.00 33.41 N ATOM 535 CA PHE A 35 1.123 6.257 4.536 1.00 42.33 C ATOM 536 C PHE A 35 0.663 7.576 4.024 1.00 12.33 C ATOM 537 O PHE A 35 -0.462 7.713 3.508 1.00 72.31 O ATOM 538 CB PHE A 35 2.164 5.693 3.527 1.00 42.33 C ATOM 539 CG PHE A 35 1.782 5.681 2.046 1.00 10.40 C ATOM 540 CD1 PHE A 35 0.722 4.917 1.571 1.00 13.22 C ATOM 541 CD2 PHE A 35 2.513 6.428 1.135 1.00 11.23 C ATOM 542 CE1 PHE A 35 0.402 4.906 0.228 1.00 32.32 C ATOM 543 CE2 PHE A 35 2.201 6.416 -0.208 1.00 4.14 C ATOM 544 CZ PHE A 35 1.144 5.655 -0.663 1.00 24.44 C ATOM 0 H PHE A 35 -0.591 5.389 3.717 1.00 33.41 H new ATOM 0 HA PHE A 35 1.592 6.310 5.518 1.00 42.33 H new ATOM 0 HB2 PHE A 35 3.081 6.272 3.632 1.00 42.33 H new ATOM 0 HB3 PHE A 35 2.397 4.670 3.822 1.00 42.33 H new ATOM 0 HD1 PHE A 35 0.141 4.324 2.262 1.00 13.22 H new ATOM 0 HD2 PHE A 35 3.340 7.029 1.483 1.00 11.23 H new ATOM 0 HE1 PHE A 35 -0.428 4.312 -0.125 1.00 32.32 H new ATOM 0 HE2 PHE A 35 2.784 7.002 -0.903 1.00 4.14 H new ATOM 0 HZ PHE A 35 0.898 5.645 -1.714 1.00 24.44 H new ATOM 554 N ASP A 36 1.511 8.541 4.163 1.00 71.25 N ATOM 555 CA ASP A 36 1.185 9.848 3.703 1.00 70.10 C ATOM 556 C ASP A 36 1.870 10.047 2.399 1.00 61.30 C ATOM 557 O ASP A 36 3.102 9.975 2.323 1.00 10.45 O ATOM 558 CB ASP A 36 1.579 10.916 4.712 1.00 1.30 C ATOM 559 CG ASP A 36 1.193 12.321 4.292 1.00 1.13 C ATOM 560 OD1 ASP A 36 0.025 12.724 4.509 1.00 73.44 O ATOM 561 OD2 ASP A 36 2.067 13.073 3.816 1.00 24.21 O ATOM 0 H ASP A 36 2.432 8.449 4.590 1.00 71.25 H new ATOM 0 HA ASP A 36 0.106 9.941 3.579 1.00 70.10 H new ATOM 0 HB2 ASP A 36 1.109 10.690 5.669 1.00 1.30 H new ATOM 0 HB3 ASP A 36 2.657 10.876 4.868 1.00 1.30 H new ATOM 566 N TYR A 37 1.133 10.281 1.398 1.00 51.15 N ATOM 567 CA TYR A 37 1.654 10.444 0.086 1.00 43.53 C ATOM 568 C TYR A 37 1.548 11.898 -0.240 1.00 32.01 C ATOM 569 O TYR A 37 0.544 12.507 0.055 1.00 40.11 O ATOM 570 CB TYR A 37 0.828 9.562 -0.855 1.00 53.11 C ATOM 571 CG TYR A 37 1.199 9.620 -2.317 1.00 14.22 C ATOM 572 CD1 TYR A 37 2.496 9.360 -2.745 1.00 14.45 C ATOM 573 CD2 TYR A 37 0.247 9.937 -3.274 1.00 41.34 C ATOM 574 CE1 TYR A 37 2.826 9.417 -4.081 1.00 21.12 C ATOM 575 CE2 TYR A 37 0.569 9.995 -4.610 1.00 12.43 C ATOM 576 CZ TYR A 37 1.861 9.735 -5.009 1.00 44.13 C ATOM 577 OH TYR A 37 2.190 9.803 -6.341 1.00 31.51 O ATOM 0 H TYR A 37 0.118 10.370 1.455 1.00 51.15 H new ATOM 0 HA TYR A 37 2.697 10.142 -0.011 1.00 43.53 H new ATOM 0 HB2 TYR A 37 0.914 8.528 -0.520 1.00 53.11 H new ATOM 0 HB3 TYR A 37 -0.221 9.843 -0.756 1.00 53.11 H new ATOM 0 HD1 TYR A 37 3.256 9.110 -2.019 1.00 14.45 H new ATOM 0 HD2 TYR A 37 -0.767 10.142 -2.964 1.00 41.34 H new ATOM 0 HE1 TYR A 37 3.838 9.213 -4.399 1.00 21.12 H new ATOM 0 HE2 TYR A 37 -0.186 10.243 -5.341 1.00 12.43 H new ATOM 0 HH TYR A 37 2.070 10.721 -6.661 1.00 31.51 H new ATOM 587 N THR A 38 2.551 12.484 -0.835 1.00 55.43 N ATOM 588 CA THR A 38 2.539 13.896 -1.062 1.00 11.11 C ATOM 589 C THR A 38 2.151 14.259 -2.500 1.00 44.11 C ATOM 590 O THR A 38 2.476 15.324 -3.028 1.00 23.41 O ATOM 591 CB THR A 38 3.907 14.472 -0.689 1.00 72.22 C ATOM 592 OG1 THR A 38 4.938 13.547 -1.136 1.00 34.14 O ATOM 593 CG2 THR A 38 4.026 14.686 0.810 1.00 65.13 C ATOM 0 H THR A 38 3.385 12.002 -1.170 1.00 55.43 H new ATOM 0 HA THR A 38 1.771 14.339 -0.428 1.00 11.11 H new ATOM 0 HB THR A 38 4.026 15.441 -1.174 1.00 72.22 H new ATOM 0 HG1 THR A 38 5.769 13.722 -0.646 1.00 34.14 H new ATOM 0 HG21 THR A 38 5.009 15.096 1.042 1.00 65.13 H new ATOM 0 HG22 THR A 38 3.255 15.382 1.140 1.00 65.13 H new ATOM 0 HG23 THR A 38 3.899 13.734 1.325 1.00 65.13 H new ATOM 601 N GLY A 39 1.397 13.364 -3.085 1.00 35.11 N ATOM 602 CA GLY A 39 0.934 13.505 -4.447 1.00 24.21 C ATOM 603 C GLY A 39 1.950 13.235 -5.551 1.00 31.52 C ATOM 604 O GLY A 39 1.540 12.857 -6.652 1.00 61.00 O ATOM 0 H GLY A 39 1.083 12.508 -2.628 1.00 35.11 H new ATOM 0 HA2 GLY A 39 0.090 12.830 -4.590 1.00 24.21 H new ATOM 0 HA3 GLY A 39 0.556 14.520 -4.574 1.00 24.21 H new ATOM 608 N GLN A 40 3.241 13.353 -5.303 1.00 3.21 N ATOM 609 CA GLN A 40 4.193 13.158 -6.368 1.00 4.14 C ATOM 610 C GLN A 40 5.314 12.305 -5.844 1.00 22.45 C ATOM 611 O GLN A 40 5.650 12.437 -4.648 1.00 23.33 O ATOM 612 CB GLN A 40 4.760 14.518 -6.805 1.00 54.50 C ATOM 613 CG GLN A 40 5.774 14.438 -7.935 1.00 23.22 C ATOM 614 CD GLN A 40 5.190 13.899 -9.225 1.00 3.25 C ATOM 615 OE1 GLN A 40 4.011 14.104 -9.527 1.00 4.32 O ATOM 616 NE2 GLN A 40 5.987 13.175 -9.957 1.00 53.14 N ATOM 0 H GLN A 40 3.643 13.578 -4.393 1.00 3.21 H new ATOM 0 HA GLN A 40 3.711 12.678 -7.220 1.00 4.14 H new ATOM 0 HB2 GLN A 40 3.936 15.159 -7.117 1.00 54.50 H new ATOM 0 HB3 GLN A 40 5.228 14.997 -5.945 1.00 54.50 H new ATOM 0 HG2 GLN A 40 6.185 15.431 -8.117 1.00 23.22 H new ATOM 0 HG3 GLN A 40 6.603 13.802 -7.626 1.00 23.22 H new ATOM 0 HE21 GLN A 40 6.955 13.032 -9.669 1.00 53.14 H new ATOM 0 HE22 GLN A 40 5.643 12.751 -10.819 1.00 53.14 H new ATOM 625 N GLY A 41 5.893 11.436 -6.652 1.00 1.00 N ATOM 626 CA GLY A 41 7.079 10.829 -6.168 1.00 62.14 C ATOM 627 C GLY A 41 6.880 9.591 -5.369 1.00 34.00 C ATOM 628 O GLY A 41 7.526 9.432 -4.348 1.00 31.13 O ATOM 0 H GLY A 41 5.576 11.160 -7.581 1.00 1.00 H new ATOM 0 HA2 GLY A 41 7.720 10.594 -7.018 1.00 62.14 H new ATOM 0 HA3 GLY A 41 7.615 11.554 -5.556 1.00 62.14 H new ATOM 632 N GLY A 42 6.012 8.708 -5.773 1.00 34.35 N ATOM 633 CA GLY A 42 5.699 7.583 -4.956 1.00 74.20 C ATOM 634 C GLY A 42 6.185 6.286 -5.509 1.00 61.43 C ATOM 635 O GLY A 42 7.130 6.223 -6.305 1.00 2.21 O ATOM 0 H GLY A 42 5.513 8.750 -6.661 1.00 34.35 H new ATOM 0 HA2 GLY A 42 6.133 7.731 -3.967 1.00 74.20 H new ATOM 0 HA3 GLY A 42 4.618 7.530 -4.825 1.00 74.20 H new ATOM 639 N ASN A 43 5.516 5.276 -5.079 1.00 54.31 N ATOM 640 CA ASN A 43 5.741 3.876 -5.298 1.00 41.10 C ATOM 641 C ASN A 43 4.494 3.325 -5.967 1.00 55.33 C ATOM 642 O ASN A 43 3.435 3.960 -5.984 1.00 51.54 O ATOM 643 CB ASN A 43 5.914 3.235 -3.895 1.00 55.03 C ATOM 644 CG ASN A 43 4.893 3.766 -2.846 1.00 75.43 C ATOM 645 OD1 ASN A 43 3.779 4.160 -3.165 1.00 44.45 O ATOM 646 ND2 ASN A 43 5.291 3.802 -1.603 1.00 43.11 N ATOM 0 H ASN A 43 4.695 5.422 -4.492 1.00 54.31 H new ATOM 0 HA ASN A 43 6.614 3.675 -5.919 1.00 41.10 H new ATOM 0 HB2 ASN A 43 5.807 2.154 -3.981 1.00 55.03 H new ATOM 0 HB3 ASN A 43 6.925 3.427 -3.537 1.00 55.03 H new ATOM 0 HD21 ASN A 43 4.670 4.163 -0.879 1.00 43.11 H new ATOM 0 HD22 ASN A 43 6.223 3.469 -1.356 1.00 43.11 H new ATOM 653 N GLU A 44 4.660 2.171 -6.588 1.00 14.24 N ATOM 654 CA GLU A 44 3.635 1.491 -7.359 1.00 32.33 C ATOM 655 C GLU A 44 2.624 0.798 -6.487 1.00 74.10 C ATOM 656 O GLU A 44 1.511 0.502 -6.940 1.00 11.14 O ATOM 657 CB GLU A 44 4.284 0.481 -8.299 1.00 33.24 C ATOM 658 CG GLU A 44 5.183 1.121 -9.340 1.00 12.42 C ATOM 659 CD GLU A 44 4.434 2.090 -10.227 1.00 61.35 C ATOM 660 OE1 GLU A 44 3.891 1.665 -11.260 1.00 70.11 O ATOM 661 OE2 GLU A 44 4.359 3.301 -9.894 1.00 31.51 O ATOM 0 H GLU A 44 5.544 1.663 -6.568 1.00 14.24 H new ATOM 0 HA GLU A 44 3.102 2.250 -7.932 1.00 32.33 H new ATOM 0 HB2 GLU A 44 4.867 -0.228 -7.712 1.00 33.24 H new ATOM 0 HB3 GLU A 44 3.504 -0.089 -8.804 1.00 33.24 H new ATOM 0 HG2 GLU A 44 5.998 1.645 -8.840 1.00 12.42 H new ATOM 0 HG3 GLU A 44 5.634 0.343 -9.955 1.00 12.42 H new ATOM 668 N ASN A 45 2.982 0.514 -5.258 1.00 15.53 N ATOM 669 CA ASN A 45 2.021 -0.050 -4.342 1.00 63.03 C ATOM 670 C ASN A 45 1.257 1.141 -3.798 1.00 15.31 C ATOM 671 O ASN A 45 1.702 1.842 -2.904 1.00 4.13 O ATOM 672 CB ASN A 45 2.712 -0.834 -3.232 1.00 31.14 C ATOM 673 CG ASN A 45 1.760 -1.603 -2.311 1.00 41.13 C ATOM 674 OD1 ASN A 45 1.275 -1.102 -1.312 1.00 75.53 O ATOM 675 ND2 ASN A 45 1.528 -2.860 -2.630 1.00 22.44 N ATOM 0 H ASN A 45 3.915 0.661 -4.874 1.00 15.53 H new ATOM 0 HA ASN A 45 1.357 -0.764 -4.829 1.00 63.03 H new ATOM 0 HB2 ASN A 45 3.410 -1.539 -3.683 1.00 31.14 H new ATOM 0 HB3 ASN A 45 3.302 -0.143 -2.629 1.00 31.14 H new ATOM 0 HD21 ASN A 45 0.931 -3.435 -2.035 1.00 22.44 H new ATOM 0 HD22 ASN A 45 1.945 -3.258 -3.472 1.00 22.44 H new ATOM 682 N ASN A 46 0.130 1.354 -4.384 1.00 73.32 N ATOM 683 CA ASN A 46 -0.625 2.563 -4.117 1.00 71.41 C ATOM 684 C ASN A 46 -2.076 2.226 -4.061 1.00 0.22 C ATOM 685 O ASN A 46 -2.669 1.872 -5.096 1.00 61.44 O ATOM 686 CB ASN A 46 -0.331 3.589 -5.248 1.00 21.21 C ATOM 687 CG ASN A 46 -0.970 4.974 -5.077 1.00 52.42 C ATOM 688 OD1 ASN A 46 -2.043 5.135 -4.505 1.00 53.23 O ATOM 689 ND2 ASN A 46 -0.321 5.989 -5.609 1.00 32.10 N ATOM 0 H ASN A 46 -0.302 0.717 -5.053 1.00 73.32 H new ATOM 0 HA ASN A 46 -0.337 3.000 -3.161 1.00 71.41 H new ATOM 0 HB2 ASN A 46 0.749 3.715 -5.326 1.00 21.21 H new ATOM 0 HB3 ASN A 46 -0.672 3.167 -6.193 1.00 21.21 H new ATOM 0 HD21 ASN A 46 -0.709 6.930 -5.550 1.00 32.10 H new ATOM 0 HD22 ASN A 46 0.570 5.834 -6.080 1.00 32.10 H new ATOM 696 N PHE A 47 -2.663 2.279 -2.897 1.00 41.25 N ATOM 697 CA PHE A 47 -4.044 1.947 -2.785 1.00 53.02 C ATOM 698 C PHE A 47 -4.833 3.095 -2.242 1.00 50.13 C ATOM 699 O PHE A 47 -4.435 3.736 -1.276 1.00 71.15 O ATOM 700 CB PHE A 47 -4.220 0.691 -1.939 1.00 13.41 C ATOM 701 CG PHE A 47 -3.453 -0.441 -2.524 1.00 53.03 C ATOM 702 CD1 PHE A 47 -3.828 -0.985 -3.741 1.00 34.11 C ATOM 703 CD2 PHE A 47 -2.323 -0.920 -1.903 1.00 23.00 C ATOM 704 CE1 PHE A 47 -3.095 -1.988 -4.314 1.00 4.50 C ATOM 705 CE2 PHE A 47 -1.586 -1.918 -2.478 1.00 62.34 C ATOM 706 CZ PHE A 47 -1.968 -2.452 -3.682 1.00 61.22 C ATOM 0 H PHE A 47 -2.207 2.547 -2.025 1.00 41.25 H new ATOM 0 HA PHE A 47 -4.431 1.737 -3.782 1.00 53.02 H new ATOM 0 HB2 PHE A 47 -3.881 0.881 -0.921 1.00 13.41 H new ATOM 0 HB3 PHE A 47 -5.277 0.430 -1.880 1.00 13.41 H new ATOM 0 HD1 PHE A 47 -4.709 -0.613 -4.243 1.00 34.11 H new ATOM 0 HD2 PHE A 47 -2.016 -0.505 -0.955 1.00 23.00 H new ATOM 0 HE1 PHE A 47 -3.401 -2.413 -5.259 1.00 4.50 H new ATOM 0 HE2 PHE A 47 -0.700 -2.287 -1.982 1.00 62.34 H new ATOM 0 HZ PHE A 47 -1.382 -3.239 -4.134 1.00 61.22 H new ATOM 716 N ARG A 48 -5.944 3.321 -2.843 1.00 22.34 N ATOM 717 CA ARG A 48 -6.814 4.399 -2.453 1.00 43.43 C ATOM 718 C ARG A 48 -7.945 3.837 -1.586 1.00 54.21 C ATOM 719 O ARG A 48 -8.704 4.581 -0.946 1.00 73.41 O ATOM 720 CB ARG A 48 -7.409 5.041 -3.725 1.00 23.21 C ATOM 721 CG ARG A 48 -8.247 6.311 -3.503 1.00 74.44 C ATOM 722 CD ARG A 48 -7.395 7.591 -3.596 1.00 41.22 C ATOM 723 NE ARG A 48 -6.819 7.726 -4.949 1.00 21.11 N ATOM 724 CZ ARG A 48 -6.846 8.829 -5.714 1.00 3.12 C ATOM 725 NH1 ARG A 48 -7.350 9.964 -5.250 1.00 70.44 N ATOM 726 NH2 ARG A 48 -6.336 8.788 -6.939 1.00 13.43 N ATOM 0 H ARG A 48 -6.289 2.766 -3.626 1.00 22.34 H new ATOM 0 HA ARG A 48 -6.259 5.148 -1.888 1.00 43.43 H new ATOM 0 HB2 ARG A 48 -6.591 5.282 -4.404 1.00 23.21 H new ATOM 0 HB3 ARG A 48 -8.032 4.300 -4.226 1.00 23.21 H new ATOM 0 HG2 ARG A 48 -9.045 6.352 -4.244 1.00 74.44 H new ATOM 0 HG3 ARG A 48 -8.724 6.264 -2.524 1.00 74.44 H new ATOM 0 HD2 ARG A 48 -8.009 8.462 -3.366 1.00 41.22 H new ATOM 0 HD3 ARG A 48 -6.596 7.559 -2.855 1.00 41.22 H new ATOM 0 HE ARG A 48 -6.357 6.904 -5.339 1.00 21.11 H new ATOM 0 HH11 ARG A 48 -7.723 10.006 -4.302 1.00 70.44 H new ATOM 0 HH12 ARG A 48 -7.365 10.795 -5.841 1.00 70.44 H new ATOM 0 HH21 ARG A 48 -5.928 7.923 -7.293 1.00 13.43 H new ATOM 0 HH22 ARG A 48 -6.353 9.622 -7.527 1.00 13.43 H new ATOM 740 N ARG A 49 -8.015 2.504 -1.532 1.00 63.14 N ATOM 741 CA ARG A 49 -9.105 1.843 -0.846 1.00 0.11 C ATOM 742 C ARG A 49 -8.558 0.638 -0.053 1.00 1.22 C ATOM 743 O ARG A 49 -7.612 -0.032 -0.486 1.00 4.13 O ATOM 744 CB ARG A 49 -10.094 1.374 -1.905 1.00 71.53 C ATOM 745 CG ARG A 49 -11.382 0.761 -1.401 1.00 35.24 C ATOM 746 CD ARG A 49 -12.220 0.247 -2.565 1.00 63.31 C ATOM 747 NE ARG A 49 -12.556 1.314 -3.531 1.00 21.24 N ATOM 748 CZ ARG A 49 -12.015 1.444 -4.759 1.00 23.24 C ATOM 749 NH1 ARG A 49 -11.003 0.664 -5.140 1.00 32.33 N ATOM 750 NH2 ARG A 49 -12.457 2.379 -5.584 1.00 1.41 N ATOM 0 H ARG A 49 -7.332 1.875 -1.954 1.00 63.14 H new ATOM 0 HA ARG A 49 -9.595 2.519 -0.145 1.00 0.11 H new ATOM 0 HB2 ARG A 49 -10.346 2.225 -2.537 1.00 71.53 H new ATOM 0 HB3 ARG A 49 -9.593 0.643 -2.539 1.00 71.53 H new ATOM 0 HG2 ARG A 49 -11.159 -0.058 -0.717 1.00 35.24 H new ATOM 0 HG3 ARG A 49 -11.948 1.502 -0.837 1.00 35.24 H new ATOM 0 HD2 ARG A 49 -11.676 -0.546 -3.078 1.00 63.31 H new ATOM 0 HD3 ARG A 49 -13.140 -0.194 -2.180 1.00 63.31 H new ATOM 0 HE ARG A 49 -13.250 2.005 -3.247 1.00 21.24 H new ATOM 0 HH11 ARG A 49 -10.632 -0.038 -4.500 1.00 32.33 H new ATOM 0 HH12 ARG A 49 -10.600 0.770 -6.071 1.00 32.33 H new ATOM 0 HH21 ARG A 49 -13.209 3.003 -5.291 1.00 1.41 H new ATOM 0 HH22 ARG A 49 -12.046 2.475 -6.513 1.00 1.41 H new ATOM 764 N THR A 50 -9.160 0.400 1.100 1.00 5.41 N ATOM 765 CA THR A 50 -8.700 -0.574 2.094 1.00 3.31 C ATOM 766 C THR A 50 -8.839 -2.068 1.659 1.00 34.33 C ATOM 767 O THR A 50 -8.080 -2.922 2.124 1.00 64.22 O ATOM 768 CB THR A 50 -9.395 -0.300 3.478 1.00 15.00 C ATOM 769 OG1 THR A 50 -8.866 -1.137 4.524 1.00 53.34 O ATOM 770 CG2 THR A 50 -10.905 -0.490 3.390 1.00 41.03 C ATOM 0 H THR A 50 -10.008 0.890 1.385 1.00 5.41 H new ATOM 0 HA THR A 50 -7.625 -0.424 2.192 1.00 3.31 H new ATOM 0 HB THR A 50 -9.181 0.739 3.728 1.00 15.00 H new ATOM 0 HG1 THR A 50 -9.323 -0.935 5.367 1.00 53.34 H new ATOM 0 HG21 THR A 50 -11.354 -0.293 4.364 1.00 41.03 H new ATOM 0 HG22 THR A 50 -11.316 0.201 2.654 1.00 41.03 H new ATOM 0 HG23 THR A 50 -11.126 -1.514 3.089 1.00 41.03 H new ATOM 778 N TYR A 51 -9.796 -2.401 0.805 1.00 71.45 N ATOM 779 CA TYR A 51 -9.897 -3.795 0.338 1.00 43.51 C ATOM 780 C TYR A 51 -8.855 -4.052 -0.740 1.00 64.20 C ATOM 781 O TYR A 51 -8.374 -5.145 -0.902 1.00 53.34 O ATOM 782 CB TYR A 51 -11.306 -4.104 -0.205 1.00 24.21 C ATOM 783 CG TYR A 51 -11.527 -5.551 -0.588 1.00 35.33 C ATOM 784 CD1 TYR A 51 -11.609 -6.532 0.390 1.00 43.24 C ATOM 785 CD2 TYR A 51 -11.645 -5.938 -1.912 1.00 35.33 C ATOM 786 CE1 TYR A 51 -11.804 -7.854 0.060 1.00 52.24 C ATOM 787 CE2 TYR A 51 -11.841 -7.259 -2.251 1.00 62.22 C ATOM 788 CZ TYR A 51 -11.921 -8.212 -1.259 1.00 54.04 C ATOM 789 OH TYR A 51 -12.112 -9.530 -1.595 1.00 64.44 O ATOM 0 H TYR A 51 -10.494 -1.760 0.427 1.00 71.45 H new ATOM 0 HA TYR A 51 -9.714 -4.453 1.187 1.00 43.51 H new ATOM 0 HB2 TYR A 51 -12.042 -3.824 0.549 1.00 24.21 H new ATOM 0 HB3 TYR A 51 -11.491 -3.478 -1.078 1.00 24.21 H new ATOM 0 HD1 TYR A 51 -11.518 -6.253 1.429 1.00 43.24 H new ATOM 0 HD2 TYR A 51 -11.582 -5.193 -2.691 1.00 35.33 H new ATOM 0 HE1 TYR A 51 -11.864 -8.604 0.834 1.00 52.24 H new ATOM 0 HE2 TYR A 51 -11.931 -7.546 -3.288 1.00 62.22 H new ATOM 0 HH TYR A 51 -12.176 -9.613 -2.569 1.00 64.44 H new ATOM 799 N ASP A 52 -8.546 -3.000 -1.445 1.00 4.25 N ATOM 800 CA ASP A 52 -7.548 -3.113 -2.533 1.00 3.04 C ATOM 801 C ASP A 52 -6.186 -3.619 -2.020 1.00 32.32 C ATOM 802 O ASP A 52 -5.638 -4.587 -2.553 1.00 22.51 O ATOM 803 CB ASP A 52 -7.407 -1.809 -3.316 1.00 32.41 C ATOM 804 CG ASP A 52 -8.561 -1.568 -4.251 1.00 52.31 C ATOM 805 OD1 ASP A 52 -9.664 -1.221 -3.801 1.00 74.13 O ATOM 806 OD2 ASP A 52 -8.385 -1.727 -5.485 1.00 32.24 O ATOM 0 H ASP A 52 -8.943 -2.070 -1.312 1.00 4.25 H new ATOM 0 HA ASP A 52 -7.926 -3.864 -3.226 1.00 3.04 H new ATOM 0 HB2 ASP A 52 -7.331 -0.976 -2.617 1.00 32.41 H new ATOM 0 HB3 ASP A 52 -6.479 -1.831 -3.888 1.00 32.41 H new ATOM 811 N CYS A 53 -5.687 -2.979 -0.973 1.00 3.51 N ATOM 812 CA CYS A 53 -4.407 -3.446 -0.386 1.00 50.30 C ATOM 813 C CYS A 53 -4.514 -4.916 0.098 1.00 4.40 C ATOM 814 O CYS A 53 -3.641 -5.761 -0.157 1.00 55.12 O ATOM 815 CB CYS A 53 -3.965 -2.529 0.791 1.00 3.14 C ATOM 816 SG CYS A 53 -5.108 -2.427 2.216 1.00 30.12 S ATOM 0 H CYS A 53 -6.112 -2.171 -0.518 1.00 3.51 H new ATOM 0 HA CYS A 53 -3.652 -3.395 -1.170 1.00 50.30 H new ATOM 0 HB2 CYS A 53 -2.998 -2.879 1.153 1.00 3.14 H new ATOM 0 HB3 CYS A 53 -3.814 -1.522 0.402 1.00 3.14 H new ATOM 821 N GLN A 54 -5.605 -5.161 0.797 1.00 1.31 N ATOM 822 CA GLN A 54 -5.945 -6.477 1.331 1.00 2.14 C ATOM 823 C GLN A 54 -6.049 -7.566 0.262 1.00 34.55 C ATOM 824 O GLN A 54 -5.425 -8.602 0.357 1.00 4.44 O ATOM 825 CB GLN A 54 -7.175 -6.444 2.215 1.00 65.21 C ATOM 826 CG GLN A 54 -7.636 -7.810 2.694 1.00 45.34 C ATOM 827 CD GLN A 54 -8.922 -7.763 3.476 1.00 74.33 C ATOM 828 OE1 GLN A 54 -9.775 -6.908 3.244 1.00 42.13 O ATOM 829 NE2 GLN A 54 -9.079 -8.666 4.406 1.00 1.23 N ATOM 0 H GLN A 54 -6.295 -4.443 1.017 1.00 1.31 H new ATOM 0 HA GLN A 54 -5.099 -6.753 1.960 1.00 2.14 H new ATOM 0 HB2 GLN A 54 -6.968 -5.818 3.083 1.00 65.21 H new ATOM 0 HB3 GLN A 54 -7.989 -5.970 1.667 1.00 65.21 H new ATOM 0 HG2 GLN A 54 -7.766 -8.465 1.832 1.00 45.34 H new ATOM 0 HG3 GLN A 54 -6.857 -8.252 3.315 1.00 45.34 H new ATOM 0 HE21 GLN A 54 -8.350 -9.360 4.571 1.00 1.23 H new ATOM 0 HE22 GLN A 54 -9.930 -8.677 4.967 1.00 1.23 H new ATOM 838 N ARG A 55 -6.793 -7.271 -0.772 1.00 11.43 N ATOM 839 CA ARG A 55 -7.038 -8.202 -1.855 1.00 43.30 C ATOM 840 C ARG A 55 -5.740 -8.490 -2.549 1.00 11.03 C ATOM 841 O ARG A 55 -5.449 -9.673 -2.733 1.00 63.05 O ATOM 842 CB ARG A 55 -8.056 -7.636 -2.828 1.00 13.41 C ATOM 843 CG ARG A 55 -8.364 -8.544 -3.991 1.00 64.25 C ATOM 844 CD ARG A 55 -9.345 -7.900 -4.927 1.00 62.53 C ATOM 845 NE ARG A 55 -9.677 -8.771 -6.053 1.00 50.12 N ATOM 846 CZ ARG A 55 -10.220 -8.366 -7.207 1.00 45.43 C ATOM 847 NH1 ARG A 55 -10.441 -7.071 -7.435 1.00 43.34 N ATOM 848 NH2 ARG A 55 -10.556 -9.255 -8.125 1.00 51.13 N ATOM 0 H ARG A 55 -7.253 -6.369 -0.892 1.00 11.43 H new ATOM 0 HA ARG A 55 -7.448 -9.129 -1.454 1.00 43.30 H new ATOM 0 HB2 ARG A 55 -8.980 -7.426 -2.290 1.00 13.41 H new ATOM 0 HB3 ARG A 55 -7.687 -6.685 -3.211 1.00 13.41 H new ATOM 0 HG2 ARG A 55 -7.445 -8.780 -4.527 1.00 64.25 H new ATOM 0 HG3 ARG A 55 -8.770 -9.487 -3.624 1.00 64.25 H new ATOM 0 HD2 ARG A 55 -10.255 -7.648 -4.382 1.00 62.53 H new ATOM 0 HD3 ARG A 55 -8.929 -6.965 -5.302 1.00 62.53 H new ATOM 0 HE ARG A 55 -9.479 -9.766 -5.951 1.00 50.12 H new ATOM 0 HH11 ARG A 55 -10.196 -6.379 -6.727 1.00 43.34 H new ATOM 0 HH12 ARG A 55 -10.855 -6.772 -8.318 1.00 43.34 H new ATOM 0 HH21 ARG A 55 -10.401 -10.249 -7.954 1.00 51.13 H new ATOM 0 HH22 ARG A 55 -10.970 -8.948 -9.005 1.00 51.13 H new ATOM 862 N THR A 56 -4.933 -7.550 -2.923 1.00 55.23 N ATOM 863 CA THR A 56 -3.766 -7.902 -3.662 1.00 22.33 C ATOM 864 C THR A 56 -2.648 -8.509 -2.791 1.00 72.25 C ATOM 865 O THR A 56 -2.043 -9.508 -3.195 1.00 53.41 O ATOM 866 CB THR A 56 -3.250 -6.708 -4.516 1.00 35.44 C ATOM 867 OG1 THR A 56 -2.160 -7.094 -5.366 1.00 12.20 O ATOM 868 CG2 THR A 56 -2.799 -5.577 -3.638 1.00 31.31 C ATOM 0 H THR A 56 -5.056 -6.555 -2.734 1.00 55.23 H new ATOM 0 HA THR A 56 -4.070 -8.695 -4.345 1.00 22.33 H new ATOM 0 HB THR A 56 -4.085 -6.384 -5.137 1.00 35.44 H new ATOM 0 HG1 THR A 56 -1.863 -6.320 -5.888 1.00 12.20 H new ATOM 0 HG21 THR A 56 -2.443 -4.755 -4.258 1.00 31.31 H new ATOM 0 HG22 THR A 56 -3.634 -5.235 -3.027 1.00 31.31 H new ATOM 0 HG23 THR A 56 -1.992 -5.919 -2.990 1.00 31.31 H new ATOM 876 N CYS A 57 -2.379 -7.992 -1.587 1.00 42.04 N ATOM 877 CA CYS A 57 -1.250 -8.440 -0.804 1.00 11.02 C ATOM 878 C CYS A 57 -1.582 -9.480 0.282 1.00 71.51 C ATOM 879 O CYS A 57 -0.684 -10.172 0.780 1.00 71.50 O ATOM 880 CB CYS A 57 -0.476 -7.270 -0.227 1.00 32.22 C ATOM 881 SG CYS A 57 0.110 -6.030 -1.446 1.00 40.22 S ATOM 0 H CYS A 57 -2.936 -7.262 -1.143 1.00 42.04 H new ATOM 0 HA CYS A 57 -0.615 -8.970 -1.514 1.00 11.02 H new ATOM 0 HB2 CYS A 57 -1.107 -6.765 0.504 1.00 32.22 H new ATOM 0 HB3 CYS A 57 0.387 -7.659 0.313 1.00 32.22 H new ATOM 886 N LEU A 58 -2.860 -9.581 0.671 1.00 24.24 N ATOM 887 CA LEU A 58 -3.229 -10.465 1.770 1.00 52.43 C ATOM 888 C LEU A 58 -3.833 -11.769 1.271 1.00 31.54 C ATOM 889 O LEU A 58 -3.734 -12.808 1.931 1.00 62.22 O ATOM 890 CB LEU A 58 -4.181 -9.766 2.777 1.00 72.22 C ATOM 891 CG LEU A 58 -4.531 -10.564 4.046 1.00 12.24 C ATOM 892 CD1 LEU A 58 -3.285 -10.820 4.877 1.00 13.52 C ATOM 893 CD2 LEU A 58 -5.575 -9.841 4.875 1.00 12.00 C ATOM 0 H LEU A 58 -3.636 -9.071 0.248 1.00 24.24 H new ATOM 0 HA LEU A 58 -2.307 -10.708 2.297 1.00 52.43 H new ATOM 0 HB2 LEU A 58 -3.727 -8.822 3.080 1.00 72.22 H new ATOM 0 HB3 LEU A 58 -5.108 -9.522 2.259 1.00 72.22 H new ATOM 0 HG LEU A 58 -4.947 -11.522 3.734 1.00 12.24 H new ATOM 0 HD11 LEU A 58 -3.553 -11.385 5.770 1.00 13.52 H new ATOM 0 HD12 LEU A 58 -2.566 -11.390 4.289 1.00 13.52 H new ATOM 0 HD13 LEU A 58 -2.841 -9.869 5.170 1.00 13.52 H new ATOM 0 HD21 LEU A 58 -5.803 -10.427 5.765 1.00 12.00 H new ATOM 0 HD22 LEU A 58 -5.192 -8.865 5.172 1.00 12.00 H new ATOM 0 HD23 LEU A 58 -6.482 -9.710 4.285 1.00 12.00 H new ATOM 905 N TYR A 59 -4.414 -11.748 0.087 1.00 64.44 N ATOM 906 CA TYR A 59 -5.007 -12.945 -0.480 1.00 23.02 C ATOM 907 C TYR A 59 -3.981 -13.724 -1.260 1.00 71.40 C ATOM 908 O TYR A 59 -3.872 -13.620 -2.491 1.00 4.04 O ATOM 909 CB TYR A 59 -6.264 -12.676 -1.321 1.00 1.12 C ATOM 910 CG TYR A 59 -7.469 -12.172 -0.551 1.00 14.21 C ATOM 911 CD1 TYR A 59 -7.573 -10.864 -0.141 1.00 73.33 C ATOM 912 CD2 TYR A 59 -8.513 -13.032 -0.245 1.00 62.22 C ATOM 913 CE1 TYR A 59 -8.676 -10.412 0.554 1.00 1.03 C ATOM 914 CE2 TYR A 59 -9.620 -12.592 0.448 1.00 55.15 C ATOM 915 CZ TYR A 59 -9.696 -11.281 0.847 1.00 50.22 C ATOM 916 OH TYR A 59 -10.800 -10.837 1.539 1.00 44.25 O ATOM 0 H TYR A 59 -4.488 -10.917 -0.500 1.00 64.44 H new ATOM 0 HA TYR A 59 -5.346 -13.548 0.362 1.00 23.02 H new ATOM 0 HB2 TYR A 59 -6.015 -11.946 -2.091 1.00 1.12 H new ATOM 0 HB3 TYR A 59 -6.541 -13.597 -1.833 1.00 1.12 H new ATOM 0 HD1 TYR A 59 -6.773 -10.175 -0.368 1.00 73.33 H new ATOM 0 HD2 TYR A 59 -8.458 -14.065 -0.555 1.00 62.22 H new ATOM 0 HE1 TYR A 59 -8.736 -9.380 0.866 1.00 1.03 H new ATOM 0 HE2 TYR A 59 -10.424 -13.276 0.676 1.00 55.15 H new ATOM 0 HH TYR A 59 -11.429 -11.579 1.662 1.00 44.25 H new ATOM 926 N THR A 60 -3.173 -14.405 -0.521 1.00 22.21 N ATOM 927 CA THR A 60 -2.229 -15.317 -1.049 1.00 23.21 C ATOM 928 C THR A 60 -2.941 -16.648 -1.363 1.00 74.22 C ATOM 929 O THR A 60 -3.159 -16.943 -2.561 1.00 33.51 O ATOM 930 CB THR A 60 -0.987 -15.487 -0.092 1.00 34.51 C ATOM 931 OG1 THR A 60 -0.080 -16.486 -0.582 1.00 71.45 O ATOM 932 CG2 THR A 60 -1.392 -15.793 1.349 1.00 14.03 C ATOM 933 OXT THR A 60 -3.363 -17.361 -0.424 1.00 0.00 O ATOM 0 H THR A 60 -3.154 -14.337 0.497 1.00 22.21 H new ATOM 0 HA THR A 60 -1.819 -14.925 -1.980 1.00 23.21 H new ATOM 0 HB THR A 60 -0.474 -14.525 -0.086 1.00 34.51 H new ATOM 0 HG1 THR A 60 0.170 -16.276 -1.506 1.00 71.45 H new ATOM 0 HG21 THR A 60 -0.498 -15.900 1.963 1.00 14.03 H new ATOM 0 HG22 THR A 60 -2.003 -14.978 1.736 1.00 14.03 H new ATOM 0 HG23 THR A 60 -1.965 -16.720 1.377 1.00 14.03 H new TER 941 THR A 60