USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 290 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 17 CYS SG : rot 53:sc= -0.0834 USER MOD Set 1.2: A 22 SER OG : rot -127:sc= 0.194 USER MOD Set 1.3: A 35 CYS SG : rot 129:sc= 0.718 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= -0.0033 USER MOD Single : A 28 CYS SG : rot -22:sc= 0.194 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.195 K(o=-0.2,f=-0.95) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 CYS SG : rot -121:sc= 0.584 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot -11:sc= 0.218 USER MOD Single : A 46 THR OG1 : rot -14:sc= -0.0127 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 CYS SG : rot 69:sc= 0.185 USER MOD Single : A 51 ASN : amide:sc= -0.236 X(o=-0.24,f=0) USER MOD Single : A 52 TYR OH : rot 180:sc= -0.67 USER MOD ----------------------------------------------------------------- ATOM 31 N LYS A 15 4.782 -15.137 -32.863 1.00 1.33 N ATOM 32 CA LYS A 15 6.050 -15.842 -33.007 1.00 64.40 C ATOM 33 C LYS A 15 7.180 -15.073 -32.330 1.00 61.14 C ATOM 34 O LYS A 15 7.050 -13.883 -32.046 1.00 41.43 O ATOM 35 CB LYS A 15 6.375 -16.051 -34.488 1.00 20.11 C ATOM 36 CG LYS A 15 6.284 -17.500 -34.932 1.00 42.40 C ATOM 37 CD LYS A 15 4.917 -18.091 -34.631 1.00 32.14 C ATOM 38 CE LYS A 15 5.012 -19.232 -33.630 1.00 34.20 C ATOM 39 NZ LYS A 15 3.963 -20.263 -33.865 1.00 24.40 N ATOM 0 HA LYS A 15 5.955 -16.813 -32.522 1.00 64.40 H new ATOM 0 HB2 LYS A 15 5.691 -15.452 -35.089 1.00 20.11 H new ATOM 0 HB3 LYS A 15 7.381 -15.682 -34.686 1.00 20.11 H new ATOM 0 HG2 LYS A 15 6.483 -17.567 -36.002 1.00 42.40 H new ATOM 0 HG3 LYS A 15 7.053 -18.085 -34.428 1.00 42.40 H new ATOM 0 HD2 LYS A 15 4.262 -17.314 -34.237 1.00 32.14 H new ATOM 0 HD3 LYS A 15 4.464 -18.452 -35.554 1.00 32.14 H new ATOM 0 HE2 LYS A 15 5.997 -19.694 -33.698 1.00 34.20 H new ATOM 0 HE3 LYS A 15 4.914 -18.837 -32.619 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 4.061 -21.024 -33.163 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 3.023 -19.828 -33.776 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 4.072 -20.658 -34.821 1.00 24.40 H new ATOM 53 N ALA A 16 8.288 -15.762 -32.076 1.00 11.23 N ATOM 54 CA ALA A 16 9.442 -15.142 -31.437 1.00 35.12 C ATOM 55 C ALA A 16 10.562 -14.900 -32.442 1.00 51.43 C ATOM 56 O ALA A 16 11.142 -15.845 -32.978 1.00 20.24 O ATOM 57 CB ALA A 16 9.938 -16.009 -30.289 1.00 5.14 C ATOM 0 H ALA A 16 8.411 -16.749 -32.303 1.00 11.23 H new ATOM 0 HA ALA A 16 9.131 -14.176 -31.040 1.00 35.12 H new ATOM 0 HB1 ALA A 16 10.800 -15.534 -29.821 1.00 5.14 H new ATOM 0 HB2 ALA A 16 9.143 -16.126 -29.552 1.00 5.14 H new ATOM 0 HB3 ALA A 16 10.226 -16.988 -30.671 1.00 5.14 H new ATOM 63 N CYS A 17 10.863 -13.630 -32.692 1.00 62.20 N ATOM 64 CA CYS A 17 11.915 -13.265 -33.635 1.00 74.52 C ATOM 65 C CYS A 17 13.210 -14.003 -33.317 1.00 62.20 C ATOM 66 O CYS A 17 13.504 -14.290 -32.156 1.00 40.35 O ATOM 67 CB CYS A 17 12.152 -11.755 -33.605 1.00 41.25 C ATOM 68 SG CYS A 17 12.950 -11.103 -35.090 1.00 12.21 S ATOM 0 H CYS A 17 10.394 -12.836 -32.255 1.00 62.20 H new ATOM 0 HA CYS A 17 11.591 -13.555 -34.635 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.195 -11.251 -33.469 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.767 -11.512 -32.739 1.00 41.25 H new ATOM 0 HG CYS A 17 12.283 -11.478 -36.141 1.00 12.21 H new ATOM 74 N ILE A 18 13.981 -14.309 -34.356 1.00 63.34 N ATOM 75 CA ILE A 18 15.246 -15.015 -34.186 1.00 40.43 C ATOM 76 C ILE A 18 16.364 -14.054 -33.796 1.00 70.44 C ATOM 77 O ILE A 18 17.515 -14.458 -33.635 1.00 15.35 O ATOM 78 CB ILE A 18 15.650 -15.762 -35.471 1.00 24.24 C ATOM 79 CG1 ILE A 18 15.843 -14.772 -36.622 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.600 -16.803 -35.830 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.245 -15.431 -37.923 1.00 72.43 C ATOM 0 H ILE A 18 13.752 -14.079 -35.323 1.00 63.34 H new ATOM 0 HA ILE A 18 15.098 -15.740 -33.385 1.00 40.43 H new ATOM 0 HB ILE A 18 16.596 -16.274 -35.295 1.00 24.24 H new ATOM 0 HG12 ILE A 18 14.916 -14.219 -36.775 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.605 -14.045 -36.341 1.00 11.34 H new ATOM 0 HG21 ILE A 18 14.899 -17.323 -36.740 1.00 41.20 H new ATOM 0 HG22 ILE A 18 14.507 -17.522 -35.016 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.641 -16.311 -35.992 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.364 -14.670 -38.695 1.00 72.43 H new ATOM 0 HD12 ILE A 18 17.188 -15.960 -37.787 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.473 -16.138 -38.227 1.00 72.43 H new ATOM 93 N ARG A 19 16.016 -12.779 -33.646 1.00 35.11 N ATOM 94 CA ARG A 19 16.990 -11.761 -33.275 1.00 51.21 C ATOM 95 C ARG A 19 17.000 -11.544 -31.764 1.00 31.31 C ATOM 96 O ARG A 19 17.987 -11.844 -31.091 1.00 23.30 O ATOM 97 CB ARG A 19 16.679 -10.443 -33.988 1.00 13.22 C ATOM 98 CG ARG A 19 16.639 -10.565 -35.502 1.00 53.33 C ATOM 99 CD ARG A 19 17.114 -9.287 -36.176 1.00 14.43 C ATOM 100 NE ARG A 19 18.568 -9.246 -36.308 1.00 15.31 N ATOM 101 CZ ARG A 19 19.243 -9.934 -37.221 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.599 -10.712 -38.080 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.565 -9.844 -37.278 1.00 0.44 N ATOM 0 H ARG A 19 15.067 -12.428 -33.776 1.00 35.11 H new ATOM 0 HA ARG A 19 17.976 -12.108 -33.582 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.718 -10.068 -33.637 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.431 -9.704 -33.711 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.266 -11.399 -35.818 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.622 -10.791 -35.823 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.658 -9.206 -37.163 1.00 14.43 H new ATOM 0 HD3 ARG A 19 16.778 -8.426 -35.598 1.00 14.43 H new ATOM 0 HE ARG A 19 19.094 -8.656 -35.663 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.582 -10.783 -38.040 1.00 25.50 H new ATOM 0 HH12 ARG A 19 19.120 -11.239 -38.780 1.00 25.50 H new ATOM 0 HH21 ARG A 19 21.064 -9.246 -36.620 1.00 0.44 H new ATOM 0 HH22 ARG A 19 21.082 -10.373 -37.980 1.00 0.44 H new ATOM 117 N CYS A 20 15.899 -11.019 -31.240 1.00 40.24 N ATOM 118 CA CYS A 20 15.781 -10.760 -29.809 1.00 64.12 C ATOM 119 C CYS A 20 14.483 -11.338 -29.256 1.00 61.01 C ATOM 120 O CYS A 20 14.002 -10.917 -28.205 1.00 15.34 O ATOM 121 CB CYS A 20 15.842 -9.257 -29.535 1.00 44.34 C ATOM 122 SG CYS A 20 14.773 -8.268 -30.606 1.00 71.43 S ATOM 0 H CYS A 20 15.075 -10.764 -31.784 1.00 40.24 H new ATOM 0 HA CYS A 20 16.617 -11.248 -29.307 1.00 64.12 H new ATOM 0 HB2 CYS A 20 15.565 -9.076 -28.496 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.871 -8.918 -29.654 1.00 44.34 H new ATOM 0 HG CYS A 20 14.892 -7.011 -30.297 1.00 71.43 H new ATOM 128 N ASN A 21 13.919 -12.305 -29.974 1.00 52.45 N ATOM 129 CA ASN A 21 12.674 -12.939 -29.556 1.00 43.11 C ATOM 130 C ASN A 21 11.601 -11.894 -29.266 1.00 25.21 C ATOM 131 O ASN A 21 11.306 -11.598 -28.109 1.00 11.14 O ATOM 132 CB ASN A 21 12.909 -13.803 -28.315 1.00 25.00 C ATOM 133 CG ASN A 21 14.147 -14.670 -28.440 1.00 63.52 C ATOM 134 OD1 ASN A 21 15.164 -14.415 -27.796 1.00 52.22 O ATOM 135 ND2 ASN A 21 14.065 -15.702 -29.272 1.00 70.13 N ATOM 0 H ASN A 21 14.304 -12.666 -30.847 1.00 52.45 H new ATOM 0 HA ASN A 21 12.327 -13.573 -30.372 1.00 43.11 H new ATOM 0 HB2 ASN A 21 13.006 -13.159 -27.441 1.00 25.00 H new ATOM 0 HB3 ASN A 21 12.039 -14.438 -28.148 1.00 25.00 H new ATOM 0 HD21 ASN A 21 14.866 -16.321 -29.397 1.00 70.13 H new ATOM 0 HD22 ASN A 21 13.201 -15.875 -29.786 1.00 70.13 H new ATOM 142 N SER A 22 11.021 -11.341 -30.326 1.00 72.44 N ATOM 143 CA SER A 22 9.982 -10.326 -30.186 1.00 71.51 C ATOM 144 C SER A 22 8.642 -10.848 -30.694 1.00 60.42 C ATOM 145 O SER A 22 8.569 -11.817 -31.449 1.00 13.13 O ATOM 146 CB SER A 22 10.372 -9.058 -30.950 1.00 40.32 C ATOM 147 OG SER A 22 9.296 -8.590 -31.743 1.00 55.02 O ATOM 0 H SER A 22 11.252 -11.578 -31.291 1.00 72.44 H new ATOM 0 HA SER A 22 9.881 -10.087 -29.127 1.00 71.51 H new ATOM 0 HB2 SER A 22 10.673 -8.283 -30.245 1.00 40.32 H new ATOM 0 HB3 SER A 22 11.234 -9.263 -31.585 1.00 40.32 H new ATOM 0 HG SER A 22 9.601 -8.463 -32.666 1.00 55.02 H new ATOM 153 N PRO A 23 7.553 -10.188 -30.271 1.00 72.43 N ATOM 154 CA PRO A 23 6.194 -10.565 -30.671 1.00 15.11 C ATOM 155 C PRO A 23 5.920 -10.274 -32.143 1.00 53.44 C ATOM 156 O PRO A 23 5.666 -9.131 -32.521 1.00 32.33 O ATOM 157 CB PRO A 23 5.307 -9.694 -29.778 1.00 14.23 C ATOM 158 CG PRO A 23 6.151 -8.514 -29.441 1.00 55.40 C ATOM 159 CD PRO A 23 7.564 -9.022 -29.372 1.00 62.45 C ATOM 0 HA PRO A 23 6.017 -11.635 -30.557 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.396 -9.394 -30.297 1.00 14.23 H new ATOM 0 HB3 PRO A 23 5.001 -10.231 -28.880 1.00 14.23 H new ATOM 0 HG2 PRO A 23 6.053 -7.735 -30.197 1.00 55.40 H new ATOM 0 HG3 PRO A 23 5.847 -8.075 -28.491 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.278 -8.268 -29.701 1.00 62.45 H new ATOM 0 HD3 PRO A 23 7.841 -9.301 -28.355 1.00 62.45 H new ATOM 167 N ALA A 24 5.972 -11.315 -32.967 1.00 62.21 N ATOM 168 CA ALA A 24 5.727 -11.169 -34.396 1.00 41.21 C ATOM 169 C ALA A 24 4.345 -11.693 -34.773 1.00 65.22 C ATOM 170 O ALA A 24 3.975 -12.811 -34.415 1.00 50.24 O ATOM 171 CB ALA A 24 6.803 -11.893 -35.193 1.00 33.23 C ATOM 0 H ALA A 24 6.181 -12.268 -32.670 1.00 62.21 H new ATOM 0 HA ALA A 24 5.763 -10.107 -34.639 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.607 -11.776 -36.259 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.779 -11.470 -34.954 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.794 -12.953 -34.937 1.00 33.23 H new ATOM 177 N LYS A 25 3.585 -10.878 -35.496 1.00 1.21 N ATOM 178 CA LYS A 25 2.243 -11.259 -35.922 1.00 31.24 C ATOM 179 C LYS A 25 2.279 -12.534 -36.758 1.00 23.15 C ATOM 180 O LYS A 25 2.557 -12.494 -37.957 1.00 34.45 O ATOM 181 CB LYS A 25 1.600 -10.127 -36.726 1.00 11.43 C ATOM 182 CG LYS A 25 0.272 -10.507 -37.356 1.00 64.31 C ATOM 183 CD LYS A 25 -0.732 -10.959 -36.310 1.00 22.54 C ATOM 184 CE LYS A 25 -1.030 -9.855 -35.308 1.00 32.22 C ATOM 185 NZ LYS A 25 -2.078 -10.260 -34.330 1.00 72.30 N ATOM 0 H LYS A 25 3.875 -9.949 -35.800 1.00 1.21 H new ATOM 0 HA LYS A 25 1.646 -11.447 -35.030 1.00 31.24 H new ATOM 0 HB2 LYS A 25 1.450 -9.268 -36.072 1.00 11.43 H new ATOM 0 HB3 LYS A 25 2.288 -9.814 -37.511 1.00 11.43 H new ATOM 0 HG2 LYS A 25 -0.130 -9.654 -37.903 1.00 64.31 H new ATOM 0 HG3 LYS A 25 0.428 -11.306 -38.081 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.656 -11.266 -36.800 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -0.344 -11.832 -35.786 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -0.117 -9.594 -34.774 1.00 32.22 H new ATOM 0 HE3 LYS A 25 -1.356 -8.961 -35.839 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -2.252 -9.480 -33.665 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -2.958 -10.485 -34.837 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -1.757 -11.098 -33.805 1.00 72.30 H new ATOM 199 N TYR A 26 1.995 -13.663 -36.119 1.00 14.54 N ATOM 200 CA TYR A 26 1.996 -14.950 -36.804 1.00 5.43 C ATOM 201 C TYR A 26 0.754 -15.104 -37.676 1.00 41.45 C ATOM 202 O TYR A 26 -0.364 -14.837 -37.236 1.00 13.24 O ATOM 203 CB TYR A 26 2.065 -16.092 -35.789 1.00 74.34 C ATOM 204 CG TYR A 26 1.756 -17.449 -36.382 1.00 73.25 C ATOM 205 CD1 TYR A 26 2.402 -17.889 -37.531 1.00 32.24 C ATOM 206 CD2 TYR A 26 0.820 -18.290 -35.793 1.00 43.44 C ATOM 207 CE1 TYR A 26 2.122 -19.127 -38.077 1.00 1.42 C ATOM 208 CE2 TYR A 26 0.536 -19.530 -36.332 1.00 11.23 C ATOM 209 CZ TYR A 26 1.190 -19.943 -37.473 1.00 31.42 C ATOM 210 OH TYR A 26 0.908 -21.178 -38.013 1.00 2.15 O ATOM 0 H TYR A 26 1.761 -13.713 -35.127 1.00 14.54 H new ATOM 0 HA TYR A 26 2.876 -14.990 -37.446 1.00 5.43 H new ATOM 0 HB2 TYR A 26 3.062 -16.116 -35.349 1.00 74.34 H new ATOM 0 HB3 TYR A 26 1.364 -15.890 -34.979 1.00 74.34 H new ATOM 0 HD1 TYR A 26 3.135 -17.253 -38.005 1.00 32.24 H new ATOM 0 HD2 TYR A 26 0.306 -17.969 -34.899 1.00 43.44 H new ATOM 0 HE1 TYR A 26 2.631 -19.453 -38.972 1.00 1.42 H new ATOM 0 HE2 TYR A 26 -0.194 -20.172 -35.862 1.00 11.23 H new ATOM 0 HH TYR A 26 0.230 -21.627 -37.466 1.00 2.15 H new ATOM 220 N ASP A 27 0.959 -15.537 -38.915 1.00 73.02 N ATOM 221 CA ASP A 27 -0.144 -15.729 -39.850 1.00 4.15 C ATOM 222 C ASP A 27 -0.169 -17.162 -40.374 1.00 35.32 C ATOM 223 O ASP A 27 0.480 -17.480 -41.372 1.00 41.34 O ATOM 224 CB ASP A 27 -0.027 -14.748 -41.018 1.00 31.34 C ATOM 225 CG ASP A 27 -1.013 -13.602 -40.912 1.00 35.24 C ATOM 226 OD1 ASP A 27 -2.220 -13.871 -40.735 1.00 24.34 O ATOM 227 OD2 ASP A 27 -0.578 -12.435 -41.003 1.00 1.34 O ATOM 0 H ASP A 27 1.878 -15.762 -39.295 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.076 -15.539 -39.318 1.00 4.15 H new ATOM 0 HB2 ASP A 27 0.987 -14.349 -41.054 1.00 31.34 H new ATOM 0 HB3 ASP A 27 -0.193 -15.281 -41.954 1.00 31.34 H new ATOM 232 N CYS A 28 -0.920 -18.021 -39.695 1.00 72.43 N ATOM 233 CA CYS A 28 -1.029 -19.420 -40.091 1.00 42.21 C ATOM 234 C CYS A 28 -1.463 -19.541 -41.548 1.00 42.24 C ATOM 235 O CYS A 28 -1.190 -20.545 -42.207 1.00 13.44 O ATOM 236 CB CYS A 28 -2.022 -20.153 -39.188 1.00 63.42 C ATOM 237 SG CYS A 28 -2.297 -21.881 -39.641 1.00 43.22 S ATOM 0 H CYS A 28 -1.463 -17.773 -38.868 1.00 72.43 H new ATOM 0 HA CYS A 28 -0.046 -19.879 -39.984 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -1.661 -20.111 -38.160 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -2.976 -19.626 -39.212 1.00 63.42 H new ATOM 0 HG CYS A 28 -1.981 -22.058 -40.890 1.00 43.22 H new ATOM 243 N TYR A 29 -2.141 -18.513 -42.045 1.00 21.53 N ATOM 244 CA TYR A 29 -2.618 -18.506 -43.423 1.00 33.20 C ATOM 245 C TYR A 29 -1.491 -18.854 -44.391 1.00 53.22 C ATOM 246 O TYR A 29 -1.649 -19.705 -45.267 1.00 74.22 O ATOM 247 CB TYR A 29 -3.203 -17.137 -43.776 1.00 74.22 C ATOM 248 CG TYR A 29 -4.626 -17.199 -44.281 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.698 -17.244 -43.397 1.00 34.34 C ATOM 250 CD2 TYR A 29 -4.901 -17.213 -45.643 1.00 41.51 C ATOM 251 CE1 TYR A 29 -7.000 -17.301 -43.854 1.00 1.15 C ATOM 252 CE2 TYR A 29 -6.200 -17.268 -46.110 1.00 70.24 C ATOM 253 CZ TYR A 29 -7.245 -17.312 -45.212 1.00 14.31 C ATOM 254 OH TYR A 29 -8.541 -17.370 -45.672 1.00 20.23 O ATOM 0 H TYR A 29 -2.373 -17.673 -41.514 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.398 -19.262 -43.514 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -3.167 -16.497 -42.894 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.577 -16.669 -44.535 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.509 -17.234 -42.334 1.00 34.34 H new ATOM 0 HD2 TYR A 29 -4.085 -17.180 -46.349 1.00 41.51 H new ATOM 0 HE1 TYR A 29 -7.821 -17.337 -43.153 1.00 1.15 H new ATOM 0 HE2 TYR A 29 -6.396 -17.276 -47.172 1.00 70.24 H new ATOM 0 HH TYR A 29 -8.541 -17.369 -46.652 1.00 20.23 H new ATOM 264 N LEU A 30 -0.352 -18.190 -44.226 1.00 4.24 N ATOM 265 CA LEU A 30 0.803 -18.429 -45.084 1.00 14.30 C ATOM 266 C LEU A 30 2.017 -18.845 -44.258 1.00 30.32 C ATOM 267 O LEU A 30 3.148 -18.812 -44.742 1.00 44.31 O ATOM 268 CB LEU A 30 1.130 -17.174 -45.894 1.00 14.34 C ATOM 269 CG LEU A 30 -0.028 -16.571 -46.692 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.468 -15.436 -47.574 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.711 -17.641 -47.530 1.00 31.10 C ATOM 0 H LEU A 30 -0.204 -17.482 -43.506 1.00 4.24 H new ATOM 0 HA LEU A 30 0.555 -19.241 -45.768 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.510 -16.414 -45.211 1.00 14.34 H new ATOM 0 HB3 LEU A 30 1.937 -17.413 -46.587 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.758 -16.167 -45.990 1.00 4.02 H new ATOM 0 HD11 LEU A 30 -0.368 -15.019 -48.135 1.00 62.44 H new ATOM 0 HD12 LEU A 30 0.912 -14.659 -46.952 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.217 -15.816 -48.269 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.532 -17.195 -48.091 1.00 31.10 H new ATOM 0 HD22 LEU A 30 0.009 -18.074 -48.224 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -1.100 -18.422 -46.876 1.00 31.10 H new ATOM 283 N GLN A 31 1.773 -19.237 -43.012 1.00 30.13 N ATOM 284 CA GLN A 31 2.846 -19.661 -42.121 1.00 62.14 C ATOM 285 C GLN A 31 3.974 -18.634 -42.100 1.00 23.35 C ATOM 286 O GLN A 31 5.151 -18.988 -42.169 1.00 45.25 O ATOM 287 CB GLN A 31 3.390 -21.023 -42.555 1.00 64.41 C ATOM 288 CG GLN A 31 2.476 -22.184 -42.197 1.00 15.13 C ATOM 289 CD GLN A 31 1.530 -22.552 -43.324 1.00 31.42 C ATOM 290 OE1 GLN A 31 1.896 -22.499 -44.499 1.00 1.42 O ATOM 291 NE2 GLN A 31 0.306 -22.927 -42.972 1.00 32.40 N ATOM 0 H GLN A 31 0.842 -19.270 -42.597 1.00 30.13 H new ATOM 0 HA GLN A 31 2.436 -19.745 -41.115 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.548 -21.015 -43.633 1.00 64.41 H new ATOM 0 HB3 GLN A 31 4.364 -21.181 -42.091 1.00 64.41 H new ATOM 0 HG2 GLN A 31 3.082 -23.052 -41.939 1.00 15.13 H new ATOM 0 HG3 GLN A 31 1.896 -21.925 -41.311 1.00 15.13 H new ATOM 0 HE21 GLN A 31 0.045 -22.957 -41.986 1.00 32.40 H new ATOM 0 HE22 GLN A 31 -0.374 -23.186 -43.687 1.00 32.40 H new ATOM 300 N ARG A 32 3.605 -17.360 -42.004 1.00 62.41 N ATOM 301 CA ARG A 32 4.586 -16.283 -41.975 1.00 24.12 C ATOM 302 C ARG A 32 4.505 -15.509 -40.662 1.00 22.40 C ATOM 303 O ARG A 32 3.496 -15.561 -39.960 1.00 34.44 O ATOM 304 CB ARG A 32 4.365 -15.332 -43.154 1.00 34.23 C ATOM 305 CG ARG A 32 2.984 -14.697 -43.173 1.00 2.22 C ATOM 306 CD ARG A 32 3.050 -13.235 -43.587 1.00 13.30 C ATOM 307 NE ARG A 32 3.897 -13.036 -44.759 1.00 43.31 N ATOM 308 CZ ARG A 32 4.276 -11.839 -45.198 1.00 52.04 C ATOM 309 NH1 ARG A 32 3.884 -10.743 -44.564 1.00 74.14 N ATOM 310 NH2 ARG A 32 5.047 -11.739 -46.273 1.00 70.13 N ATOM 0 H ARG A 32 2.635 -17.050 -41.945 1.00 62.41 H new ATOM 0 HA ARG A 32 5.578 -16.727 -42.055 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.118 -14.544 -43.121 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.517 -15.879 -44.085 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.340 -15.243 -43.863 1.00 2.22 H new ATOM 0 HG3 ARG A 32 2.532 -14.777 -42.184 1.00 2.22 H new ATOM 0 HD2 ARG A 32 2.044 -12.873 -43.801 1.00 13.30 H new ATOM 0 HD3 ARG A 32 3.433 -12.640 -42.758 1.00 13.30 H new ATOM 0 HE ARG A 32 4.216 -13.860 -45.269 1.00 43.31 H new ATOM 0 HH11 ARG A 32 3.291 -10.816 -43.738 1.00 74.14 H new ATOM 0 HH12 ARG A 32 4.176 -9.826 -44.902 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.350 -12.580 -46.764 1.00 70.13 H new ATOM 0 HH22 ARG A 32 5.337 -10.821 -46.609 1.00 70.13 H new ATOM 324 N ALA A 33 5.576 -14.791 -40.337 1.00 72.40 N ATOM 325 CA ALA A 33 5.625 -14.007 -39.110 1.00 21.14 C ATOM 326 C ALA A 33 6.209 -12.622 -39.367 1.00 52.21 C ATOM 327 O ALA A 33 7.230 -12.482 -40.043 1.00 45.10 O ATOM 328 CB ALA A 33 6.437 -14.735 -38.049 1.00 72.44 C ATOM 0 H ALA A 33 6.420 -14.737 -40.907 1.00 72.40 H new ATOM 0 HA ALA A 33 4.605 -13.882 -38.748 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.465 -14.137 -37.138 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.976 -15.699 -37.836 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.453 -14.891 -38.412 1.00 72.44 H new ATOM 334 N THR A 34 5.558 -11.598 -38.825 1.00 23.15 N ATOM 335 CA THR A 34 6.012 -10.225 -38.998 1.00 33.41 C ATOM 336 C THR A 34 6.423 -9.610 -37.665 1.00 5.30 C ATOM 337 O THR A 34 5.581 -9.348 -36.805 1.00 54.04 O ATOM 338 CB THR A 34 4.919 -9.347 -39.639 1.00 43.13 C ATOM 339 OG1 THR A 34 3.679 -10.063 -39.682 1.00 65.22 O ATOM 340 CG2 THR A 34 5.317 -8.929 -41.046 1.00 71.24 C ATOM 0 H THR A 34 4.713 -11.694 -38.262 1.00 23.15 H new ATOM 0 HA THR A 34 6.876 -10.260 -39.662 1.00 33.41 H new ATOM 0 HB THR A 34 4.800 -8.451 -39.030 1.00 43.13 H new ATOM 0 HG1 THR A 34 2.989 -9.498 -40.089 1.00 65.22 H new ATOM 0 HG21 THR A 34 4.530 -8.310 -41.478 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.246 -8.360 -41.007 1.00 71.24 H new ATOM 0 HG23 THR A 34 5.460 -9.816 -41.662 1.00 71.24 H new ATOM 348 N CYS A 35 7.721 -9.381 -37.500 1.00 73.14 N ATOM 349 CA CYS A 35 8.243 -8.796 -36.270 1.00 75.31 C ATOM 350 C CYS A 35 7.629 -7.423 -36.017 1.00 1.03 C ATOM 351 O CYS A 35 7.890 -6.470 -36.749 1.00 30.33 O ATOM 352 CB CYS A 35 9.767 -8.681 -36.344 1.00 1.31 C ATOM 353 SG CYS A 35 10.551 -8.247 -34.773 1.00 73.42 S ATOM 0 H CYS A 35 8.431 -9.591 -38.202 1.00 73.14 H new ATOM 0 HA CYS A 35 7.974 -9.452 -35.442 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.176 -9.630 -36.692 1.00 1.31 H new ATOM 0 HB3 CYS A 35 10.028 -7.929 -37.088 1.00 1.31 H new ATOM 0 HG CYS A 35 11.512 -9.086 -34.521 1.00 73.42 H new ATOM 359 N LYS A 36 6.810 -7.332 -34.974 1.00 32.33 N ATOM 360 CA LYS A 36 6.157 -6.076 -34.622 1.00 1.23 C ATOM 361 C LYS A 36 7.187 -4.996 -34.308 1.00 72.43 C ATOM 362 O LYS A 36 6.918 -3.805 -34.462 1.00 75.23 O ATOM 363 CB LYS A 36 5.231 -6.278 -33.421 1.00 33.23 C ATOM 364 CG LYS A 36 3.965 -7.050 -33.752 1.00 74.31 C ATOM 365 CD LYS A 36 2.953 -6.178 -34.473 1.00 42.52 C ATOM 366 CE LYS A 36 2.892 -6.506 -35.958 1.00 43.52 C ATOM 367 NZ LYS A 36 1.509 -6.389 -36.497 1.00 24.20 N ATOM 0 H LYS A 36 6.583 -8.113 -34.358 1.00 32.33 H new ATOM 0 HA LYS A 36 5.566 -5.751 -35.478 1.00 1.23 H new ATOM 0 HB2 LYS A 36 5.775 -6.807 -32.638 1.00 33.23 H new ATOM 0 HB3 LYS A 36 4.957 -5.304 -33.016 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.214 -7.910 -34.374 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.524 -7.438 -32.834 1.00 74.31 H new ATOM 0 HD2 LYS A 36 1.968 -6.318 -34.028 1.00 42.52 H new ATOM 0 HD3 LYS A 36 3.216 -5.128 -34.342 1.00 42.52 H new ATOM 0 HE2 LYS A 36 3.553 -5.834 -36.505 1.00 43.52 H new ATOM 0 HE3 LYS A 36 3.261 -7.519 -36.121 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 1.511 -6.620 -37.511 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 0.883 -7.048 -35.992 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 1.166 -5.416 -36.365 1.00 24.20 H new ATOM 381 N ARG A 37 8.368 -5.421 -33.869 1.00 23.51 N ATOM 382 CA ARG A 37 9.438 -4.490 -33.532 1.00 24.52 C ATOM 383 C ARG A 37 9.698 -3.523 -34.683 1.00 41.40 C ATOM 384 O ARG A 37 10.108 -3.931 -35.769 1.00 10.41 O ATOM 385 CB ARG A 37 10.719 -5.253 -33.194 1.00 54.40 C ATOM 386 CG ARG A 37 11.680 -4.472 -32.313 1.00 3.43 C ATOM 387 CD ARG A 37 12.080 -5.268 -31.081 1.00 15.42 C ATOM 388 NE ARG A 37 12.301 -4.408 -29.921 1.00 74.32 N ATOM 389 CZ ARG A 37 12.295 -4.848 -28.668 1.00 41.30 C ATOM 390 NH1 ARG A 37 12.078 -6.131 -28.413 1.00 71.50 N ATOM 391 NH2 ARG A 37 12.505 -4.003 -27.666 1.00 51.00 N ATOM 0 H ARG A 37 8.607 -6.404 -33.739 1.00 23.51 H new ATOM 0 HA ARG A 37 9.125 -3.915 -32.660 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.455 -6.184 -32.693 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.226 -5.522 -34.120 1.00 54.40 H new ATOM 0 HG2 ARG A 37 12.571 -4.213 -32.885 1.00 3.43 H new ATOM 0 HG3 ARG A 37 11.215 -3.535 -32.007 1.00 3.43 H new ATOM 0 HD2 ARG A 37 11.301 -5.995 -30.850 1.00 15.42 H new ATOM 0 HD3 ARG A 37 12.989 -5.831 -31.293 1.00 15.42 H new ATOM 0 HE ARG A 37 12.469 -3.415 -30.082 1.00 74.32 H new ATOM 0 HH11 ARG A 37 11.915 -6.783 -29.180 1.00 71.50 H new ATOM 0 HH12 ARG A 37 12.074 -6.466 -27.450 1.00 71.50 H new ATOM 0 HH21 ARG A 37 12.671 -3.015 -27.858 1.00 51.00 H new ATOM 0 HH22 ARG A 37 12.500 -4.342 -26.704 1.00 51.00 H new ATOM 405 N GLU A 38 9.456 -2.238 -34.437 1.00 11.22 N ATOM 406 CA GLU A 38 9.664 -1.214 -35.454 1.00 72.42 C ATOM 407 C GLU A 38 11.077 -1.290 -36.023 1.00 51.14 C ATOM 408 O GLU A 38 11.294 -1.052 -37.210 1.00 12.24 O ATOM 409 CB GLU A 38 9.412 0.176 -34.868 1.00 2.35 C ATOM 410 CG GLU A 38 7.971 0.406 -34.441 1.00 42.51 C ATOM 411 CD GLU A 38 7.088 0.855 -35.590 1.00 73.45 C ATOM 412 OE1 GLU A 38 6.750 0.009 -36.443 1.00 1.51 O ATOM 413 OE2 GLU A 38 6.735 2.052 -35.634 1.00 11.11 O ATOM 0 H GLU A 38 9.116 -1.883 -33.543 1.00 11.22 H new ATOM 0 HA GLU A 38 8.956 -1.393 -36.263 1.00 72.42 H new ATOM 0 HB2 GLU A 38 10.065 0.322 -34.007 1.00 2.35 H new ATOM 0 HB3 GLU A 38 9.687 0.928 -35.608 1.00 2.35 H new ATOM 0 HG2 GLU A 38 7.570 -0.515 -34.017 1.00 42.51 H new ATOM 0 HG3 GLU A 38 7.945 1.158 -33.652 1.00 42.51 H new ATOM 420 N GLY A 39 12.037 -1.624 -35.165 1.00 41.14 N ATOM 421 CA GLY A 39 13.418 -1.725 -35.599 1.00 53.24 C ATOM 422 C GLY A 39 13.625 -2.824 -36.622 1.00 45.11 C ATOM 423 O GLY A 39 14.551 -2.761 -37.431 1.00 31.14 O ATOM 0 H GLY A 39 11.882 -1.826 -34.177 1.00 41.14 H new ATOM 0 HA2 GLY A 39 13.732 -0.772 -36.025 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.055 -1.913 -34.734 1.00 53.24 H new ATOM 427 N CYS A 40 12.763 -3.834 -36.585 1.00 64.25 N ATOM 428 CA CYS A 40 12.857 -4.954 -37.515 1.00 15.44 C ATOM 429 C CYS A 40 11.788 -4.853 -38.598 1.00 64.11 C ATOM 430 O CYS A 40 12.070 -4.457 -39.728 1.00 5.04 O ATOM 431 CB CYS A 40 12.717 -6.279 -36.765 1.00 52.50 C ATOM 432 SG CYS A 40 14.267 -7.191 -36.581 1.00 3.34 S ATOM 0 H CYS A 40 11.991 -3.901 -35.921 1.00 64.25 H new ATOM 0 HA CYS A 40 13.836 -4.917 -37.992 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.304 -6.082 -35.776 1.00 52.50 H new ATOM 0 HB3 CYS A 40 11.998 -6.908 -37.291 1.00 52.50 H new ATOM 0 HG CYS A 40 14.147 -8.365 -37.126 1.00 3.34 H new ATOM 438 N GLY A 41 10.559 -5.215 -38.244 1.00 63.34 N ATOM 439 CA GLY A 41 9.466 -5.161 -39.198 1.00 1.13 C ATOM 440 C GLY A 41 9.813 -5.824 -40.516 1.00 72.40 C ATOM 441 O GLY A 41 9.886 -5.163 -41.552 1.00 30.33 O ATOM 0 H GLY A 41 10.300 -5.545 -37.314 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.590 -5.648 -38.770 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.196 -4.120 -39.378 1.00 1.13 H new ATOM 445 N PHE A 42 10.028 -7.135 -40.478 1.00 73.22 N ATOM 446 CA PHE A 42 10.371 -7.889 -41.678 1.00 70.21 C ATOM 447 C PHE A 42 9.551 -9.173 -41.768 1.00 50.02 C ATOM 448 O PHE A 42 9.230 -9.788 -40.750 1.00 63.35 O ATOM 449 CB PHE A 42 11.865 -8.221 -41.687 1.00 1.45 C ATOM 450 CG PHE A 42 12.272 -9.177 -40.602 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.208 -8.802 -39.271 1.00 43.14 C ATOM 452 CD2 PHE A 42 12.719 -10.451 -40.915 1.00 3.45 C ATOM 453 CE1 PHE A 42 12.582 -9.679 -38.269 1.00 70.54 C ATOM 454 CE2 PHE A 42 13.095 -11.332 -39.919 1.00 1.23 C ATOM 455 CZ PHE A 42 13.026 -10.946 -38.595 1.00 63.12 C ATOM 0 H PHE A 42 9.971 -7.697 -39.629 1.00 73.22 H new ATOM 0 HA PHE A 42 10.138 -7.270 -42.545 1.00 70.21 H new ATOM 0 HB2 PHE A 42 12.129 -8.648 -42.655 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.435 -7.298 -41.580 1.00 1.45 H new ATOM 0 HD1 PHE A 42 11.862 -7.812 -39.012 1.00 43.14 H new ATOM 0 HD2 PHE A 42 12.774 -10.759 -41.949 1.00 3.45 H new ATOM 0 HE1 PHE A 42 12.527 -9.374 -37.234 1.00 70.54 H new ATOM 0 HE2 PHE A 42 13.443 -12.322 -40.176 1.00 1.23 H new ATOM 0 HZ PHE A 42 13.319 -11.634 -37.815 1.00 63.12 H new ATOM 465 N ASP A 43 9.217 -9.569 -42.990 1.00 10.15 N ATOM 466 CA ASP A 43 8.435 -10.780 -43.214 1.00 22.42 C ATOM 467 C ASP A 43 9.345 -11.997 -43.348 1.00 12.33 C ATOM 468 O ASP A 43 10.411 -11.924 -43.960 1.00 53.25 O ATOM 469 CB ASP A 43 7.572 -10.632 -44.467 1.00 53.24 C ATOM 470 CG ASP A 43 8.356 -10.875 -45.742 1.00 30.14 C ATOM 471 OD1 ASP A 43 9.095 -9.962 -46.166 1.00 33.01 O ATOM 472 OD2 ASP A 43 8.231 -11.977 -46.315 1.00 54.03 O ATOM 0 H ASP A 43 9.475 -9.070 -43.841 1.00 10.15 H new ATOM 0 HA ASP A 43 7.785 -10.928 -42.351 1.00 22.42 H new ATOM 0 HB2 ASP A 43 6.740 -11.334 -44.416 1.00 53.24 H new ATOM 0 HB3 ASP A 43 7.143 -9.630 -44.493 1.00 53.24 H new ATOM 477 N TYR A 44 8.918 -13.116 -42.772 1.00 2.32 N ATOM 478 CA TYR A 44 9.695 -14.348 -42.825 1.00 44.10 C ATOM 479 C TYR A 44 8.824 -15.556 -42.497 1.00 75.24 C ATOM 480 O TYR A 44 7.815 -15.438 -41.800 1.00 34.10 O ATOM 481 CB TYR A 44 10.873 -14.275 -41.852 1.00 33.51 C ATOM 482 CG TYR A 44 10.464 -13.957 -40.430 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.189 -12.652 -40.041 1.00 1.20 C ATOM 484 CD2 TYR A 44 10.355 -14.961 -39.477 1.00 33.54 C ATOM 485 CE1 TYR A 44 9.817 -12.357 -38.744 1.00 42.45 C ATOM 486 CE2 TYR A 44 9.982 -14.675 -38.178 1.00 41.44 C ATOM 487 CZ TYR A 44 9.714 -13.372 -37.817 1.00 43.31 C ATOM 488 OH TYR A 44 9.344 -13.083 -36.523 1.00 24.35 O ATOM 0 H TYR A 44 8.038 -13.195 -42.263 1.00 2.32 H new ATOM 0 HA TYR A 44 10.077 -14.463 -43.839 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.404 -15.227 -41.865 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.573 -13.515 -42.199 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.267 -11.855 -40.765 1.00 1.20 H new ATOM 0 HD2 TYR A 44 10.565 -15.983 -39.756 1.00 33.54 H new ATOM 0 HE1 TYR A 44 9.608 -11.337 -38.458 1.00 42.45 H new ATOM 0 HE2 TYR A 44 9.901 -15.468 -37.449 1.00 41.44 H new ATOM 0 HH TYR A 44 9.318 -13.910 -35.998 1.00 24.35 H new ATOM 498 N CYS A 45 9.220 -16.719 -43.003 1.00 24.21 N ATOM 499 CA CYS A 45 8.476 -17.950 -42.766 1.00 33.24 C ATOM 500 C CYS A 45 8.707 -18.459 -41.346 1.00 42.22 C ATOM 501 O CYS A 45 9.845 -18.670 -40.927 1.00 42.24 O ATOM 502 CB CYS A 45 8.887 -19.022 -43.776 1.00 65.31 C ATOM 503 SG CYS A 45 7.513 -20.030 -44.382 1.00 72.22 S ATOM 0 H CYS A 45 10.053 -16.835 -43.580 1.00 24.21 H new ATOM 0 HA CYS A 45 7.415 -17.733 -42.888 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.372 -18.540 -44.625 1.00 65.31 H new ATOM 0 HB3 CYS A 45 9.628 -19.676 -43.315 1.00 65.31 H new ATOM 0 HG CYS A 45 6.455 -19.798 -43.663 1.00 72.22 H new ATOM 509 N THR A 46 7.617 -18.651 -40.607 1.00 45.13 N ATOM 510 CA THR A 46 7.700 -19.131 -39.234 1.00 53.23 C ATOM 511 C THR A 46 8.075 -20.608 -39.190 1.00 75.43 C ATOM 512 O THR A 46 8.354 -21.157 -38.124 1.00 12.30 O ATOM 513 CB THR A 46 6.368 -18.930 -38.488 1.00 33.02 C ATOM 514 OG1 THR A 46 6.442 -19.521 -37.186 1.00 50.32 O ATOM 515 CG2 THR A 46 5.214 -19.544 -39.265 1.00 60.34 C ATOM 0 H THR A 46 6.667 -18.481 -40.938 1.00 45.13 H new ATOM 0 HA THR A 46 8.477 -18.546 -38.741 1.00 53.23 H new ATOM 0 HB THR A 46 6.190 -17.859 -38.391 1.00 33.02 H new ATOM 0 HG1 THR A 46 7.229 -20.103 -37.135 1.00 50.32 H new ATOM 0 HG21 THR A 46 4.284 -19.389 -38.718 1.00 60.34 H new ATOM 0 HG22 THR A 46 5.142 -19.071 -40.244 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.388 -20.613 -39.390 1.00 60.34 H new ATOM 523 N LYS A 47 8.083 -21.247 -40.355 1.00 73.01 N ATOM 524 CA LYS A 47 8.427 -22.661 -40.450 1.00 3.20 C ATOM 525 C LYS A 47 9.931 -22.867 -40.296 1.00 40.13 C ATOM 526 O LYS A 47 10.386 -23.493 -39.338 1.00 32.23 O ATOM 527 CB LYS A 47 7.958 -23.231 -41.791 1.00 12.33 C ATOM 528 CG LYS A 47 6.471 -23.052 -42.041 1.00 54.30 C ATOM 529 CD LYS A 47 5.683 -24.283 -41.625 1.00 42.31 C ATOM 530 CE LYS A 47 5.200 -24.176 -40.186 1.00 5.03 C ATOM 531 NZ LYS A 47 5.203 -25.498 -39.501 1.00 41.35 N ATOM 0 H LYS A 47 7.855 -20.808 -41.247 1.00 73.01 H new ATOM 0 HA LYS A 47 7.922 -23.188 -39.641 1.00 3.20 H new ATOM 0 HB2 LYS A 47 8.514 -22.749 -42.595 1.00 12.33 H new ATOM 0 HB3 LYS A 47 8.199 -24.293 -41.829 1.00 12.33 H new ATOM 0 HG2 LYS A 47 6.110 -22.184 -41.489 1.00 54.30 H new ATOM 0 HG3 LYS A 47 6.301 -22.850 -43.099 1.00 54.30 H new ATOM 0 HD2 LYS A 47 4.828 -24.410 -42.288 1.00 42.31 H new ATOM 0 HD3 LYS A 47 6.307 -25.170 -41.736 1.00 42.31 H new ATOM 0 HE2 LYS A 47 5.838 -23.482 -39.639 1.00 5.03 H new ATOM 0 HE3 LYS A 47 4.192 -23.761 -40.171 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 4.868 -25.383 -38.523 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 4.574 -26.153 -40.008 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 6.169 -25.882 -39.493 1.00 41.35 H new ATOM 545 N CYS A 48 10.696 -22.335 -41.243 1.00 22.31 N ATOM 546 CA CYS A 48 12.148 -22.460 -41.212 1.00 44.21 C ATOM 547 C CYS A 48 12.788 -21.224 -40.587 1.00 62.21 C ATOM 548 O CYS A 48 14.010 -21.137 -40.467 1.00 41.41 O ATOM 549 CB CYS A 48 12.694 -22.673 -42.624 1.00 21.14 C ATOM 550 SG CYS A 48 11.851 -23.976 -43.552 1.00 44.03 S ATOM 0 H CYS A 48 10.334 -21.813 -42.041 1.00 22.31 H new ATOM 0 HA CYS A 48 12.399 -23.326 -40.599 1.00 44.21 H new ATOM 0 HB2 CYS A 48 12.614 -21.738 -43.178 1.00 21.14 H new ATOM 0 HB3 CYS A 48 13.755 -22.916 -42.559 1.00 21.14 H new ATOM 0 HG CYS A 48 12.382 -24.080 -44.734 1.00 44.03 H new ATOM 556 N LEU A 49 11.953 -20.268 -40.195 1.00 50.22 N ATOM 557 CA LEU A 49 12.436 -19.034 -39.584 1.00 13.21 C ATOM 558 C LEU A 49 13.484 -18.364 -40.467 1.00 25.14 C ATOM 559 O LEU A 49 14.527 -17.923 -39.982 1.00 12.53 O ATOM 560 CB LEU A 49 13.025 -19.322 -38.203 1.00 40.10 C ATOM 561 CG LEU A 49 12.020 -19.682 -37.107 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.737 -19.950 -35.793 1.00 14.02 C ATOM 563 CD2 LEU A 49 10.992 -18.574 -36.940 1.00 44.23 C ATOM 0 H LEU A 49 10.939 -20.323 -40.289 1.00 50.22 H new ATOM 0 HA LEU A 49 11.590 -18.355 -39.476 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.738 -20.141 -38.298 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.587 -18.446 -37.880 1.00 40.10 H new ATOM 0 HG LEU A 49 11.498 -20.591 -37.404 1.00 52.43 H new ATOM 0 HD11 LEU A 49 12.006 -20.204 -35.025 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.433 -20.779 -35.921 1.00 14.02 H new ATOM 0 HD13 LEU A 49 13.286 -19.059 -35.490 1.00 14.02 H new ATOM 0 HD21 LEU A 49 10.286 -18.848 -36.156 1.00 44.23 H new ATOM 0 HD22 LEU A 49 11.497 -17.648 -36.666 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.456 -18.431 -37.878 1.00 44.23 H new ATOM 575 N CYS A 50 13.200 -18.290 -41.762 1.00 33.02 N ATOM 576 CA CYS A 50 14.118 -17.673 -42.713 1.00 23.04 C ATOM 577 C CYS A 50 13.365 -16.790 -43.702 1.00 52.34 C ATOM 578 O CYS A 50 12.151 -16.614 -43.593 1.00 11.33 O ATOM 579 CB CYS A 50 14.904 -18.747 -43.465 1.00 4.21 C ATOM 580 SG CYS A 50 16.203 -19.535 -42.485 1.00 43.42 S ATOM 0 H CYS A 50 12.341 -18.650 -42.178 1.00 33.02 H new ATOM 0 HA CYS A 50 14.815 -17.048 -42.154 1.00 23.04 H new ATOM 0 HB2 CYS A 50 14.211 -19.513 -43.812 1.00 4.21 H new ATOM 0 HB3 CYS A 50 15.354 -18.299 -44.351 1.00 4.21 H new ATOM 0 HG CYS A 50 15.662 -20.270 -41.559 1.00 43.42 H new ATOM 586 N ASN A 51 14.092 -16.236 -44.666 1.00 4.31 N ATOM 587 CA ASN A 51 13.492 -15.369 -45.674 1.00 50.42 C ATOM 588 C ASN A 51 12.287 -16.043 -46.324 1.00 63.31 C ATOM 589 O ASN A 51 12.428 -17.036 -47.036 1.00 45.33 O ATOM 590 CB ASN A 51 14.524 -15.005 -46.744 1.00 31.11 C ATOM 591 CG ASN A 51 15.584 -14.052 -46.223 1.00 63.22 C ATOM 592 OD1 ASN A 51 15.487 -12.839 -46.408 1.00 61.02 O ATOM 593 ND2 ASN A 51 16.601 -14.599 -45.570 1.00 73.32 N ATOM 0 H ASN A 51 15.097 -16.372 -44.771 1.00 4.31 H new ATOM 0 HA ASN A 51 13.154 -14.459 -45.179 1.00 50.42 H new ATOM 0 HB2 ASN A 51 15.003 -15.914 -47.107 1.00 31.11 H new ATOM 0 HB3 ASN A 51 14.017 -14.550 -47.595 1.00 31.11 H new ATOM 0 HD21 ASN A 51 17.345 -14.009 -45.197 1.00 73.32 H new ATOM 0 HD22 ASN A 51 16.639 -15.610 -45.441 1.00 73.32 H new ATOM 600 N TYR A 52 11.104 -15.494 -46.072 1.00 10.21 N ATOM 601 CA TYR A 52 9.873 -16.042 -46.631 1.00 3.30 C ATOM 602 C TYR A 52 9.992 -16.220 -48.141 1.00 11.34 C ATOM 603 O TYR A 52 10.730 -15.494 -48.807 1.00 43.52 O ATOM 604 CB TYR A 52 8.689 -15.130 -46.305 1.00 62.00 C ATOM 605 CG TYR A 52 7.358 -15.678 -46.767 1.00 32.20 C ATOM 606 CD1 TYR A 52 6.691 -16.652 -46.033 1.00 45.43 C ATOM 607 CD2 TYR A 52 6.766 -15.222 -47.939 1.00 40.52 C ATOM 608 CE1 TYR A 52 5.476 -17.155 -46.452 1.00 43.41 C ATOM 609 CE2 TYR A 52 5.549 -15.718 -48.365 1.00 40.11 C ATOM 610 CZ TYR A 52 4.908 -16.684 -47.618 1.00 10.14 C ATOM 611 OH TYR A 52 3.697 -17.183 -48.040 1.00 44.14 O ATOM 0 H TYR A 52 10.971 -14.671 -45.485 1.00 10.21 H new ATOM 0 HA TYR A 52 9.704 -17.020 -46.181 1.00 3.30 H new ATOM 0 HB2 TYR A 52 8.652 -14.968 -45.228 1.00 62.00 H new ATOM 0 HB3 TYR A 52 8.852 -14.157 -46.768 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.131 -17.022 -45.119 1.00 45.43 H new ATOM 0 HD2 TYR A 52 7.266 -14.467 -48.527 1.00 40.52 H new ATOM 0 HE1 TYR A 52 4.973 -17.913 -45.870 1.00 43.41 H new ATOM 0 HE2 TYR A 52 5.102 -15.352 -49.277 1.00 40.11 H new ATOM 0 HH TYR A 52 3.437 -16.745 -48.877 1.00 44.14 H new