USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=17 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 20 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 22 SER OG : rot 151:sc= 0.537 USER MOD Set 1.3: A 35 CYS SG : rot 170:sc= 0.552 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 CYS SG : rot 98:sc= -0.277 USER MOD Single : A 21 ASN : amide:sc= -0.126 X(o=-0.13,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 166:sc= 0.29 (180deg=0.229) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0.00227 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.227 K(o=-0.23,f=-1.8!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0309) USER MOD Single : A 40 CYS SG : rot -125:sc= 0.0976 USER MOD Single : A 44 TYR OH : rot 180:sc=-1.79e-05 USER MOD Single : A 45 CYS SG : rot -16:sc= 0.411 USER MOD Single : A 46 THR OG1 : rot -100:sc= -1.36 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 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.333 X(o=-0.33,f=-0.28) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N LYS A 15 4.476 -15.173 -32.755 1.00 1.33 N ATOM 32 CA LYS A 15 5.714 -15.942 -32.712 1.00 64.40 C ATOM 33 C LYS A 15 6.848 -15.111 -32.119 1.00 61.14 C ATOM 34 O LYS A 15 6.724 -13.898 -31.959 1.00 41.43 O ATOM 35 CB LYS A 15 6.094 -16.414 -34.117 1.00 20.11 C ATOM 36 CG LYS A 15 5.891 -17.903 -34.334 1.00 42.40 C ATOM 37 CD LYS A 15 4.499 -18.344 -33.912 1.00 32.14 C ATOM 38 CE LYS A 15 3.969 -19.450 -34.811 1.00 34.20 C ATOM 39 NZ LYS A 15 3.905 -20.758 -34.101 1.00 24.40 N ATOM 0 HA LYS A 15 5.552 -16.812 -32.075 1.00 64.40 H new ATOM 0 HB2 LYS A 15 5.501 -15.865 -34.848 1.00 20.11 H new ATOM 0 HB3 LYS A 15 7.139 -16.167 -34.304 1.00 20.11 H new ATOM 0 HG2 LYS A 15 6.046 -18.143 -35.386 1.00 42.40 H new ATOM 0 HG3 LYS A 15 6.637 -18.459 -33.767 1.00 42.40 H new ATOM 0 HD2 LYS A 15 4.524 -18.693 -32.880 1.00 32.14 H new ATOM 0 HD3 LYS A 15 3.821 -17.491 -33.944 1.00 32.14 H new ATOM 0 HE2 LYS A 15 2.975 -19.182 -35.169 1.00 34.20 H new ATOM 0 HE3 LYS A 15 4.609 -19.544 -35.688 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 3.539 -21.486 -34.747 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 4.857 -21.026 -33.781 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 3.274 -20.676 -33.278 1.00 24.40 H new ATOM 53 N ALA A 16 7.953 -15.775 -31.795 1.00 11.23 N ATOM 54 CA ALA A 16 9.111 -15.098 -31.222 1.00 35.12 C ATOM 55 C ALA A 16 10.213 -14.921 -32.262 1.00 51.43 C ATOM 56 O ALA A 16 10.719 -15.897 -32.816 1.00 20.24 O ATOM 57 CB ALA A 16 9.635 -15.872 -30.022 1.00 5.14 C ATOM 0 H ALA A 16 8.071 -16.780 -31.919 1.00 11.23 H new ATOM 0 HA ALA A 16 8.796 -14.108 -30.892 1.00 35.12 H new ATOM 0 HB1 ALA A 16 10.499 -15.355 -29.605 1.00 5.14 H new ATOM 0 HB2 ALA A 16 8.854 -15.942 -29.265 1.00 5.14 H new ATOM 0 HB3 ALA A 16 9.928 -16.874 -30.335 1.00 5.14 H new ATOM 63 N CYS A 17 10.578 -13.671 -32.522 1.00 62.20 N ATOM 64 CA CYS A 17 11.620 -13.366 -33.497 1.00 74.52 C ATOM 65 C CYS A 17 12.878 -14.183 -33.221 1.00 62.20 C ATOM 66 O CYS A 17 13.141 -14.570 -32.083 1.00 40.35 O ATOM 67 CB CYS A 17 11.950 -11.873 -33.471 1.00 41.25 C ATOM 68 SG CYS A 17 12.856 -11.293 -34.924 1.00 12.21 S ATOM 0 H CYS A 17 10.169 -12.852 -32.072 1.00 62.20 H new ATOM 0 HA CYS A 17 11.247 -13.631 -34.486 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.022 -11.308 -33.385 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.538 -11.657 -32.579 1.00 41.25 H new ATOM 0 HG CYS A 17 12.026 -10.753 -35.766 1.00 12.21 H new ATOM 74 N ILE A 18 13.651 -14.442 -34.272 1.00 63.34 N ATOM 75 CA ILE A 18 14.881 -15.214 -34.142 1.00 40.43 C ATOM 76 C ILE A 18 16.038 -14.330 -33.690 1.00 70.44 C ATOM 77 O ILE A 18 17.189 -14.766 -33.658 1.00 15.35 O ATOM 78 CB ILE A 18 15.258 -15.897 -35.470 1.00 24.24 C ATOM 79 CG1 ILE A 18 15.593 -14.847 -36.532 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.126 -16.796 -35.944 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.014 -15.442 -37.857 1.00 72.43 C ATOM 0 H ILE A 18 13.447 -14.129 -35.221 1.00 63.34 H new ATOM 0 HA ILE A 18 14.697 -15.980 -33.389 1.00 40.43 H new ATOM 0 HB ILE A 18 16.141 -16.515 -35.306 1.00 24.24 H new ATOM 0 HG12 ILE A 18 14.723 -14.210 -36.689 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.393 -14.207 -36.159 1.00 11.34 H new ATOM 0 HG21 ILE A 18 14.408 -17.271 -36.884 1.00 41.20 H new ATOM 0 HG22 ILE A 18 13.931 -17.562 -35.194 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.226 -16.199 -36.095 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.236 -14.641 -38.562 1.00 72.43 H new ATOM 0 HD12 ILE A 18 16.903 -16.056 -37.714 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.207 -16.059 -38.252 1.00 72.43 H new ATOM 93 N ARG A 19 15.725 -13.087 -33.340 1.00 35.11 N ATOM 94 CA ARG A 19 16.739 -12.142 -32.889 1.00 51.21 C ATOM 95 C ARG A 19 16.643 -11.920 -31.382 1.00 31.31 C ATOM 96 O ARG A 19 17.603 -12.156 -30.648 1.00 23.30 O ATOM 97 CB ARG A 19 16.586 -10.808 -33.622 1.00 13.22 C ATOM 98 CG ARG A 19 16.600 -10.941 -35.137 1.00 53.33 C ATOM 99 CD ARG A 19 17.111 -9.672 -35.802 1.00 14.43 C ATOM 100 NE ARG A 19 18.566 -9.667 -35.926 1.00 15.31 N ATOM 101 CZ ARG A 19 19.261 -8.628 -36.376 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.637 -7.517 -36.742 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.584 -8.700 -36.460 1.00 0.44 N ATOM 0 H ARG A 19 14.777 -12.711 -33.360 1.00 35.11 H new ATOM 0 HA ARG A 19 17.718 -12.563 -33.116 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.651 -10.340 -33.315 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.392 -10.141 -33.317 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.230 -11.783 -35.424 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.594 -11.160 -35.494 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.663 -9.575 -36.791 1.00 14.43 H new ATOM 0 HD3 ARG A 19 16.794 -8.806 -35.222 1.00 14.43 H new ATOM 0 HE ARG A 19 19.076 -10.507 -35.652 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.621 -7.458 -36.678 1.00 25.50 H new ATOM 0 HH12 ARG A 19 19.173 -6.721 -37.087 1.00 25.50 H new ATOM 0 HH21 ARG A 19 21.067 -9.553 -36.179 1.00 0.44 H new ATOM 0 HH22 ARG A 19 21.117 -7.902 -36.806 1.00 0.44 H new ATOM 117 N CYS A 20 15.481 -11.464 -30.930 1.00 40.24 N ATOM 118 CA CYS A 20 15.261 -11.208 -29.511 1.00 64.12 C ATOM 119 C CYS A 20 13.940 -11.815 -29.047 1.00 61.01 C ATOM 120 O CYS A 20 13.368 -11.390 -28.045 1.00 15.34 O ATOM 121 CB CYS A 20 15.269 -9.705 -29.234 1.00 44.34 C ATOM 122 SG CYS A 20 14.288 -8.734 -30.402 1.00 71.43 S ATOM 0 H CYS A 20 14.677 -11.264 -31.525 1.00 40.24 H new ATOM 0 HA CYS A 20 16.072 -11.677 -28.954 1.00 64.12 H new ATOM 0 HB2 CYS A 20 14.892 -9.530 -28.226 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.299 -9.348 -29.256 1.00 44.34 H new ATOM 0 HG CYS A 20 14.355 -7.475 -30.084 1.00 71.43 H new ATOM 128 N ASN A 21 13.461 -12.811 -29.786 1.00 52.45 N ATOM 129 CA ASN A 21 12.207 -13.476 -29.453 1.00 43.11 C ATOM 130 C ASN A 21 11.093 -12.456 -29.233 1.00 25.21 C ATOM 131 O ASN A 21 10.352 -12.533 -28.252 1.00 11.14 O ATOM 132 CB ASN A 21 12.379 -14.338 -28.201 1.00 25.00 C ATOM 133 CG ASN A 21 13.185 -15.594 -28.470 1.00 63.52 C ATOM 134 OD1 ASN A 21 14.405 -15.539 -28.631 1.00 52.22 O ATOM 135 ND2 ASN A 21 12.506 -16.734 -28.521 1.00 70.13 N ATOM 0 H ASN A 21 13.923 -13.175 -30.619 1.00 52.45 H new ATOM 0 HA ASN A 21 11.930 -14.116 -30.291 1.00 43.11 H new ATOM 0 HB2 ASN A 21 12.872 -13.752 -27.425 1.00 25.00 H new ATOM 0 HB3 ASN A 21 11.397 -14.615 -27.816 1.00 25.00 H new ATOM 0 HD21 ASN A 21 12.995 -17.611 -28.699 1.00 70.13 H new ATOM 0 HD22 ASN A 21 11.496 -16.732 -28.382 1.00 70.13 H new ATOM 142 N SER A 22 10.981 -11.501 -30.151 1.00 72.44 N ATOM 143 CA SER A 22 9.961 -10.464 -30.055 1.00 71.51 C ATOM 144 C SER A 22 8.636 -10.952 -30.633 1.00 60.42 C ATOM 145 O SER A 22 8.582 -11.900 -31.416 1.00 13.13 O ATOM 146 CB SER A 22 10.417 -9.202 -30.789 1.00 40.32 C ATOM 147 OG SER A 22 11.155 -9.528 -31.954 1.00 55.02 O ATOM 0 H SER A 22 11.584 -11.424 -30.970 1.00 72.44 H new ATOM 0 HA SER A 22 9.813 -10.229 -29.001 1.00 71.51 H new ATOM 0 HB2 SER A 22 9.549 -8.602 -31.061 1.00 40.32 H new ATOM 0 HB3 SER A 22 11.030 -8.593 -30.125 1.00 40.32 H new ATOM 0 HG SER A 22 11.047 -8.817 -32.619 1.00 55.02 H new ATOM 153 N PRO A 23 7.539 -10.289 -30.237 1.00 72.43 N ATOM 154 CA PRO A 23 6.193 -10.635 -30.702 1.00 15.11 C ATOM 155 C PRO A 23 5.984 -10.299 -32.175 1.00 53.44 C ATOM 156 O PRO A 23 5.817 -9.135 -32.537 1.00 32.33 O ATOM 157 CB PRO A 23 5.282 -9.776 -29.823 1.00 14.23 C ATOM 158 CG PRO A 23 6.127 -8.618 -29.419 1.00 55.40 C ATOM 159 CD PRO A 23 7.529 -9.149 -29.305 1.00 62.45 C ATOM 0 HA PRO A 23 5.998 -11.705 -30.624 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.398 -9.449 -30.370 1.00 14.23 H new ATOM 0 HB3 PRO A 23 4.931 -10.332 -28.954 1.00 14.23 H new ATOM 0 HG2 PRO A 23 6.071 -7.818 -30.157 1.00 55.40 H new ATOM 0 HG3 PRO A 23 5.789 -8.201 -28.470 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.267 -8.397 -29.582 1.00 62.45 H new ATOM 0 HD3 PRO A 23 7.759 -9.461 -28.286 1.00 62.45 H new ATOM 167 N ALA A 24 5.995 -11.326 -33.019 1.00 62.21 N ATOM 168 CA ALA A 24 5.804 -11.138 -34.452 1.00 41.21 C ATOM 169 C ALA A 24 4.427 -11.627 -34.891 1.00 65.22 C ATOM 170 O ALA A 24 3.988 -12.709 -34.502 1.00 50.24 O ATOM 171 CB ALA A 24 6.894 -11.861 -35.228 1.00 33.23 C ATOM 0 H ALA A 24 6.134 -12.296 -32.735 1.00 62.21 H new ATOM 0 HA ALA A 24 5.867 -10.071 -34.665 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.739 -11.712 -36.297 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.868 -11.463 -34.943 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.857 -12.926 -35.001 1.00 33.23 H new ATOM 177 N LYS A 25 3.751 -10.821 -35.703 1.00 1.21 N ATOM 178 CA LYS A 25 2.423 -11.172 -36.196 1.00 31.24 C ATOM 179 C LYS A 25 2.464 -12.475 -36.987 1.00 23.15 C ATOM 180 O LYS A 25 2.855 -12.492 -38.155 1.00 34.45 O ATOM 181 CB LYS A 25 1.870 -10.046 -37.073 1.00 11.43 C ATOM 182 CG LYS A 25 0.606 -9.410 -36.521 1.00 64.31 C ATOM 183 CD LYS A 25 -0.629 -10.218 -36.882 1.00 22.54 C ATOM 184 CE LYS A 25 -1.127 -11.035 -35.700 1.00 32.22 C ATOM 185 NZ LYS A 25 -1.396 -12.451 -36.078 1.00 72.30 N ATOM 0 H LYS A 25 4.100 -9.921 -36.034 1.00 1.21 H new ATOM 0 HA LYS A 25 1.767 -11.311 -35.337 1.00 31.24 H new ATOM 0 HB2 LYS A 25 2.634 -9.277 -37.187 1.00 11.43 H new ATOM 0 HB3 LYS A 25 1.664 -10.440 -38.068 1.00 11.43 H new ATOM 0 HG2 LYS A 25 0.683 -9.327 -35.437 1.00 64.31 H new ATOM 0 HG3 LYS A 25 0.506 -8.397 -36.912 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.418 -9.546 -37.220 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -0.399 -10.883 -37.714 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -0.386 -11.007 -34.901 1.00 32.22 H new ATOM 0 HE3 LYS A 25 -2.038 -10.585 -35.306 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -1.502 -13.026 -35.218 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -2.271 -12.501 -36.637 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -0.603 -12.816 -36.643 1.00 72.30 H new ATOM 199 N TYR A 26 2.055 -13.564 -36.346 1.00 14.54 N ATOM 200 CA TYR A 26 2.045 -14.872 -36.990 1.00 5.43 C ATOM 201 C TYR A 26 0.830 -15.021 -37.901 1.00 41.45 C ATOM 202 O TYR A 26 -0.294 -14.708 -37.511 1.00 13.24 O ATOM 203 CB TYR A 26 2.046 -15.982 -35.936 1.00 74.34 C ATOM 204 CG TYR A 26 1.747 -17.352 -36.502 1.00 73.25 C ATOM 205 CD1 TYR A 26 2.467 -17.854 -37.579 1.00 32.24 C ATOM 206 CD2 TYR A 26 0.742 -18.144 -35.960 1.00 43.44 C ATOM 207 CE1 TYR A 26 2.196 -19.106 -38.098 1.00 1.42 C ATOM 208 CE2 TYR A 26 0.465 -19.397 -36.472 1.00 11.23 C ATOM 209 CZ TYR A 26 1.195 -19.873 -37.541 1.00 31.42 C ATOM 210 OH TYR A 26 0.921 -21.119 -38.055 1.00 2.15 O ATOM 0 H TYR A 26 1.726 -13.567 -35.381 1.00 14.54 H new ATOM 0 HA TYR A 26 2.945 -14.957 -37.599 1.00 5.43 H new ATOM 0 HB2 TYR A 26 3.019 -16.005 -35.445 1.00 74.34 H new ATOM 0 HB3 TYR A 26 1.308 -15.745 -35.170 1.00 74.34 H new ATOM 0 HD1 TYR A 26 3.252 -17.256 -38.018 1.00 32.24 H new ATOM 0 HD2 TYR A 26 0.167 -17.774 -35.124 1.00 43.44 H new ATOM 0 HE1 TYR A 26 2.765 -19.481 -38.935 1.00 1.42 H new ATOM 0 HE2 TYR A 26 -0.319 -20.000 -36.038 1.00 11.23 H new ATOM 0 HH TYR A 26 0.189 -21.528 -37.548 1.00 2.15 H new ATOM 220 N ASP A 27 1.068 -15.503 -39.116 1.00 73.02 N ATOM 221 CA ASP A 27 -0.006 -15.696 -40.085 1.00 4.15 C ATOM 222 C ASP A 27 0.013 -17.116 -40.642 1.00 35.32 C ATOM 223 O ASP A 27 0.741 -17.410 -41.592 1.00 41.34 O ATOM 224 CB ASP A 27 0.119 -14.685 -41.226 1.00 31.34 C ATOM 225 CG ASP A 27 -1.033 -13.701 -41.257 1.00 35.24 C ATOM 226 OD1 ASP A 27 -1.571 -13.382 -40.176 1.00 1.34 O ATOM 227 OD2 ASP A 27 -1.399 -13.250 -42.363 1.00 24.34 O ATOM 0 H ASP A 27 1.994 -15.767 -39.454 1.00 73.02 H new ATOM 0 HA ASP A 27 -0.956 -15.539 -39.574 1.00 4.15 H new ATOM 0 HB2 ASP A 27 1.057 -14.139 -41.122 1.00 31.34 H new ATOM 0 HB3 ASP A 27 0.164 -15.218 -42.176 1.00 31.34 H new ATOM 232 N CYS A 28 -0.787 -17.991 -40.045 1.00 72.43 N ATOM 233 CA CYS A 28 -0.860 -19.381 -40.479 1.00 42.21 C ATOM 234 C CYS A 28 -1.211 -19.469 -41.961 1.00 42.24 C ATOM 235 O CYS A 28 -0.916 -20.465 -42.622 1.00 13.44 O ATOM 236 CB CYS A 28 -1.895 -20.143 -39.650 1.00 63.42 C ATOM 237 SG CYS A 28 -3.559 -19.437 -39.716 1.00 43.22 S ATOM 0 H CYS A 28 -1.395 -17.763 -39.258 1.00 72.43 H new ATOM 0 HA CYS A 28 0.119 -19.835 -40.328 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -1.936 -21.175 -39.999 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -1.564 -20.170 -38.612 1.00 63.42 H new ATOM 0 HG CYS A 28 -4.363 -20.152 -38.986 1.00 43.22 H new ATOM 243 N TYR A 29 -1.847 -18.423 -42.476 1.00 21.53 N ATOM 244 CA TYR A 29 -2.243 -18.383 -43.879 1.00 33.20 C ATOM 245 C TYR A 29 -1.065 -18.721 -44.787 1.00 53.22 C ATOM 246 O TYR A 29 -1.183 -19.545 -45.696 1.00 74.22 O ATOM 247 CB TYR A 29 -2.796 -17.003 -44.235 1.00 74.22 C ATOM 248 CG TYR A 29 -4.190 -17.042 -44.821 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.309 -17.105 -44.001 1.00 41.51 C ATOM 250 CD2 TYR A 29 -4.387 -17.014 -46.197 1.00 34.34 C ATOM 251 CE1 TYR A 29 -6.584 -17.142 -44.532 1.00 70.24 C ATOM 252 CE2 TYR A 29 -5.658 -17.050 -46.736 1.00 1.15 C ATOM 253 CZ TYR A 29 -6.753 -17.114 -45.900 1.00 14.31 C ATOM 254 OH TYR A 29 -8.021 -17.149 -46.433 1.00 20.23 O ATOM 0 H TYR A 29 -2.100 -17.591 -41.943 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.022 -19.130 -44.032 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -2.805 -16.382 -43.339 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.124 -16.525 -44.948 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.180 -17.125 -42.929 1.00 41.51 H new ATOM 0 HD2 TYR A 29 -3.532 -16.963 -46.855 1.00 34.34 H new ATOM 0 HE1 TYR A 29 -7.443 -17.193 -43.879 1.00 70.24 H new ATOM 0 HE2 TYR A 29 -5.794 -17.028 -47.807 1.00 1.15 H new ATOM 0 HH TYR A 29 -7.966 -17.121 -47.411 1.00 20.23 H new ATOM 264 N LEU A 30 0.071 -18.079 -44.536 1.00 4.24 N ATOM 265 CA LEU A 30 1.273 -18.311 -45.330 1.00 14.30 C ATOM 266 C LEU A 30 2.428 -18.773 -44.448 1.00 30.32 C ATOM 267 O LEU A 30 3.578 -18.802 -44.881 1.00 44.31 O ATOM 268 CB LEU A 30 1.666 -17.038 -46.079 1.00 14.34 C ATOM 269 CG LEU A 30 0.561 -16.375 -46.903 1.00 4.02 C ATOM 270 CD1 LEU A 30 1.119 -15.208 -47.703 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.099 -17.389 -47.825 1.00 31.10 C ATOM 0 H LEU A 30 0.185 -17.394 -43.789 1.00 4.24 H new ATOM 0 HA LEU A 30 1.055 -19.098 -46.052 1.00 14.30 H new ATOM 0 HB2 LEU A 30 2.035 -16.313 -45.354 1.00 14.34 H new ATOM 0 HB3 LEU A 30 2.496 -17.274 -46.745 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.195 -15.991 -46.218 1.00 4.02 H new ATOM 0 HD11 LEU A 30 0.319 -14.749 -48.283 1.00 62.44 H new ATOM 0 HD12 LEU A 30 1.543 -14.470 -47.022 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.896 -15.568 -48.378 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -0.882 -16.899 -48.403 1.00 31.10 H new ATOM 0 HD22 LEU A 30 0.647 -17.804 -48.503 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -0.535 -18.192 -47.230 1.00 31.10 H new ATOM 283 N GLN A 31 2.111 -19.135 -43.208 1.00 30.13 N ATOM 284 CA GLN A 31 3.123 -19.596 -42.266 1.00 62.14 C ATOM 285 C GLN A 31 4.283 -18.610 -42.186 1.00 23.35 C ATOM 286 O GLN A 31 5.445 -18.991 -42.329 1.00 45.25 O ATOM 287 CB GLN A 31 3.639 -20.977 -42.674 1.00 64.41 C ATOM 288 CG GLN A 31 2.668 -22.105 -42.363 1.00 15.13 C ATOM 289 CD GLN A 31 1.749 -22.421 -43.526 1.00 31.42 C ATOM 290 OE1 GLN A 31 2.105 -22.218 -44.687 1.00 1.42 O ATOM 291 NE2 GLN A 31 0.558 -22.924 -43.220 1.00 32.40 N ATOM 0 H GLN A 31 1.162 -19.118 -42.834 1.00 30.13 H new ATOM 0 HA GLN A 31 2.661 -19.665 -41.281 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.851 -20.975 -43.743 1.00 64.41 H new ATOM 0 HB3 GLN A 31 4.582 -21.169 -42.163 1.00 64.41 H new ATOM 0 HG2 GLN A 31 3.230 -23.000 -42.096 1.00 15.13 H new ATOM 0 HG3 GLN A 31 2.068 -21.834 -41.494 1.00 15.13 H new ATOM 0 HE21 GLN A 31 0.304 -23.076 -42.244 1.00 32.40 H new ATOM 0 HE22 GLN A 31 -0.102 -23.158 -43.961 1.00 32.40 H new ATOM 300 N ARG A 32 3.960 -17.342 -41.957 1.00 62.41 N ATOM 301 CA ARG A 32 4.976 -16.300 -41.861 1.00 24.12 C ATOM 302 C ARG A 32 4.756 -15.437 -40.621 1.00 22.40 C ATOM 303 O ARG A 32 3.656 -15.397 -40.070 1.00 34.44 O ATOM 304 CB ARG A 32 4.960 -15.424 -43.114 1.00 34.23 C ATOM 305 CG ARG A 32 3.793 -14.450 -43.161 1.00 2.22 C ATOM 306 CD ARG A 32 3.454 -14.055 -44.589 1.00 13.30 C ATOM 307 NE ARG A 32 4.364 -13.036 -45.107 1.00 43.31 N ATOM 308 CZ ARG A 32 4.086 -12.265 -46.152 1.00 52.04 C ATOM 309 NH1 ARG A 32 2.929 -12.396 -46.788 1.00 74.14 N ATOM 310 NH2 ARG A 32 4.964 -11.361 -46.564 1.00 70.13 N ATOM 0 H ARG A 32 3.003 -17.011 -41.834 1.00 62.41 H new ATOM 0 HA ARG A 32 5.949 -16.784 -41.777 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.893 -14.863 -43.167 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.923 -16.065 -43.995 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.920 -14.903 -42.691 1.00 2.22 H new ATOM 0 HG3 ARG A 32 4.039 -13.558 -42.584 1.00 2.22 H new ATOM 0 HD2 ARG A 32 3.496 -14.937 -45.228 1.00 13.30 H new ATOM 0 HD3 ARG A 32 2.431 -13.681 -44.628 1.00 13.30 H new ATOM 0 HE ARG A 32 5.262 -12.910 -44.640 1.00 43.31 H new ATOM 0 HH11 ARG A 32 2.251 -13.090 -46.475 1.00 74.14 H new ATOM 0 HH12 ARG A 32 2.718 -11.803 -47.590 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.855 -11.257 -46.078 1.00 70.13 H new ATOM 0 HH22 ARG A 32 4.749 -10.770 -47.367 1.00 70.13 H new ATOM 324 N ALA A 33 5.808 -14.751 -40.189 1.00 72.40 N ATOM 325 CA ALA A 33 5.729 -13.890 -39.016 1.00 21.14 C ATOM 326 C ALA A 33 6.407 -12.548 -39.273 1.00 52.21 C ATOM 327 O ALA A 33 7.439 -12.480 -39.943 1.00 45.10 O ATOM 328 CB ALA A 33 6.354 -14.578 -37.812 1.00 72.44 C ATOM 0 H ALA A 33 6.726 -14.775 -40.634 1.00 72.40 H new ATOM 0 HA ALA A 33 4.676 -13.701 -38.806 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.288 -13.923 -36.943 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.822 -15.507 -37.607 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.401 -14.798 -38.021 1.00 72.44 H new ATOM 334 N THR A 34 5.822 -11.482 -38.738 1.00 23.15 N ATOM 335 CA THR A 34 6.369 -10.142 -38.911 1.00 33.41 C ATOM 336 C THR A 34 6.684 -9.498 -37.566 1.00 5.30 C ATOM 337 O THR A 34 5.780 -9.204 -36.782 1.00 54.04 O ATOM 338 CB THR A 34 5.395 -9.234 -39.687 1.00 43.13 C ATOM 339 OG1 THR A 34 4.383 -10.026 -40.317 1.00 65.22 O ATOM 340 CG2 THR A 34 6.136 -8.420 -40.737 1.00 71.24 C ATOM 0 H THR A 34 4.969 -11.520 -38.181 1.00 23.15 H new ATOM 0 HA THR A 34 7.290 -10.248 -39.484 1.00 33.41 H new ATOM 0 HB THR A 34 4.930 -8.548 -38.979 1.00 43.13 H new ATOM 0 HG1 THR A 34 3.767 -9.441 -40.806 1.00 65.22 H new ATOM 0 HG21 THR A 34 5.429 -7.787 -41.272 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.886 -7.796 -40.251 1.00 71.24 H new ATOM 0 HG23 THR A 34 6.625 -9.093 -41.441 1.00 71.24 H new ATOM 348 N CYS A 35 7.967 -9.281 -37.305 1.00 73.14 N ATOM 349 CA CYS A 35 8.401 -8.672 -36.053 1.00 75.31 C ATOM 350 C CYS A 35 7.686 -7.345 -35.817 1.00 1.03 C ATOM 351 O CYS A 35 7.684 -6.466 -36.678 1.00 30.33 O ATOM 352 CB CYS A 35 9.915 -8.453 -36.065 1.00 1.31 C ATOM 353 SG CYS A 35 10.587 -7.854 -34.497 1.00 73.42 S ATOM 0 H CYS A 35 8.726 -9.518 -37.944 1.00 73.14 H new ATOM 0 HA CYS A 35 8.146 -9.352 -35.240 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.405 -9.392 -36.323 1.00 1.31 H new ATOM 0 HB3 CYS A 35 10.162 -7.738 -36.850 1.00 1.31 H new ATOM 0 HG CYS A 35 11.886 -7.903 -34.535 1.00 73.42 H new ATOM 359 N LYS A 36 7.075 -7.209 -34.645 1.00 32.33 N ATOM 360 CA LYS A 36 6.354 -5.991 -34.294 1.00 1.23 C ATOM 361 C LYS A 36 7.323 -4.866 -33.946 1.00 72.43 C ATOM 362 O LYS A 36 7.002 -3.687 -34.096 1.00 75.23 O ATOM 363 CB LYS A 36 5.414 -6.252 -33.116 1.00 33.23 C ATOM 364 CG LYS A 36 4.140 -6.982 -33.503 1.00 74.31 C ATOM 365 CD LYS A 36 3.128 -6.041 -34.136 1.00 42.52 C ATOM 366 CE LYS A 36 3.111 -6.178 -35.652 1.00 43.52 C ATOM 367 NZ LYS A 36 1.744 -5.989 -36.210 1.00 24.20 N ATOM 0 H LYS A 36 7.065 -7.928 -33.921 1.00 32.33 H new ATOM 0 HA LYS A 36 5.766 -5.685 -35.159 1.00 1.23 H new ATOM 0 HB2 LYS A 36 5.943 -6.836 -32.363 1.00 33.23 H new ATOM 0 HB3 LYS A 36 5.151 -5.300 -32.654 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.377 -7.785 -34.201 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.703 -7.447 -32.619 1.00 74.31 H new ATOM 0 HD2 LYS A 36 2.135 -6.253 -33.739 1.00 42.52 H new ATOM 0 HD3 LYS A 36 3.367 -5.013 -33.865 1.00 42.52 H new ATOM 0 HE2 LYS A 36 3.787 -5.444 -36.091 1.00 43.52 H new ATOM 0 HE3 LYS A 36 3.485 -7.163 -35.932 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 1.762 -6.157 -37.236 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 1.090 -6.661 -35.761 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 1.424 -5.017 -36.024 1.00 24.20 H new ATOM 381 N ARG A 37 8.511 -5.239 -33.481 1.00 23.51 N ATOM 382 CA ARG A 37 9.528 -4.260 -33.112 1.00 24.52 C ATOM 383 C ARG A 37 9.764 -3.267 -34.246 1.00 41.40 C ATOM 384 O ARG A 37 10.213 -3.642 -35.328 1.00 10.41 O ATOM 385 CB ARG A 37 10.839 -4.965 -32.755 1.00 54.40 C ATOM 386 CG ARG A 37 11.808 -4.090 -31.978 1.00 3.43 C ATOM 387 CD ARG A 37 13.108 -4.823 -31.687 1.00 15.42 C ATOM 388 NE ARG A 37 14.244 -3.909 -31.599 1.00 74.32 N ATOM 389 CZ ARG A 37 15.509 -4.292 -31.739 1.00 41.30 C ATOM 390 NH1 ARG A 37 15.797 -5.566 -31.971 1.00 71.50 N ATOM 391 NH2 ARG A 37 16.488 -3.401 -31.646 1.00 51.00 N ATOM 0 H ARG A 37 8.793 -6.211 -33.351 1.00 23.51 H new ATOM 0 HA ARG A 37 9.169 -3.711 -32.241 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.615 -5.855 -32.167 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.322 -5.302 -33.672 1.00 54.40 H new ATOM 0 HG2 ARG A 37 12.019 -3.184 -32.547 1.00 3.43 H new ATOM 0 HG3 ARG A 37 11.347 -3.778 -31.041 1.00 3.43 H new ATOM 0 HD2 ARG A 37 13.012 -5.373 -30.751 1.00 15.42 H new ATOM 0 HD3 ARG A 37 13.293 -5.557 -32.471 1.00 15.42 H new ATOM 0 HE ARG A 37 14.056 -2.923 -31.420 1.00 74.32 H new ATOM 0 HH11 ARG A 37 15.047 -6.254 -32.042 1.00 71.50 H new ATOM 0 HH12 ARG A 37 16.768 -5.858 -32.078 1.00 71.50 H new ATOM 0 HH21 ARG A 37 16.270 -2.421 -31.467 1.00 51.00 H new ATOM 0 HH22 ARG A 37 17.458 -3.696 -31.754 1.00 51.00 H new ATOM 405 N GLU A 38 9.459 -1.999 -33.989 1.00 11.22 N ATOM 406 CA GLU A 38 9.637 -0.953 -34.988 1.00 72.42 C ATOM 407 C GLU A 38 11.060 -0.962 -35.538 1.00 51.14 C ATOM 408 O GLU A 38 11.299 -0.574 -36.681 1.00 12.24 O ATOM 409 CB GLU A 38 9.320 0.417 -34.387 1.00 2.35 C ATOM 410 CG GLU A 38 9.453 1.563 -35.377 1.00 42.51 C ATOM 411 CD GLU A 38 8.519 1.419 -36.562 1.00 73.45 C ATOM 412 OE1 GLU A 38 8.826 0.611 -37.465 1.00 1.51 O ATOM 413 OE2 GLU A 38 7.482 2.115 -36.590 1.00 11.11 O ATOM 0 H GLU A 38 9.087 -1.672 -33.097 1.00 11.22 H new ATOM 0 HA GLU A 38 8.947 -1.150 -35.809 1.00 72.42 H new ATOM 0 HB2 GLU A 38 8.304 0.405 -33.993 1.00 2.35 H new ATOM 0 HB3 GLU A 38 9.987 0.597 -33.544 1.00 2.35 H new ATOM 0 HG2 GLU A 38 9.246 2.504 -34.868 1.00 42.51 H new ATOM 0 HG3 GLU A 38 10.482 1.613 -35.734 1.00 42.51 H new ATOM 420 N GLY A 39 12.003 -1.410 -34.715 1.00 41.14 N ATOM 421 CA GLY A 39 13.392 -1.461 -35.135 1.00 53.24 C ATOM 422 C GLY A 39 13.638 -2.517 -36.194 1.00 45.11 C ATOM 423 O GLY A 39 14.552 -2.386 -37.009 1.00 31.14 O ATOM 0 H GLY A 39 11.830 -1.739 -33.765 1.00 41.14 H new ATOM 0 HA2 GLY A 39 13.687 -0.486 -35.523 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.023 -1.664 -34.270 1.00 53.24 H new ATOM 427 N CYS A 40 12.823 -3.566 -36.182 1.00 64.25 N ATOM 428 CA CYS A 40 12.959 -4.650 -37.148 1.00 15.44 C ATOM 429 C CYS A 40 11.889 -4.551 -38.231 1.00 64.11 C ATOM 430 O CYS A 40 12.161 -4.111 -39.348 1.00 5.04 O ATOM 431 CB CYS A 40 12.863 -6.004 -36.443 1.00 52.50 C ATOM 432 SG CYS A 40 14.450 -6.850 -36.250 1.00 3.34 S ATOM 0 H CYS A 40 12.062 -3.689 -35.514 1.00 64.25 H new ATOM 0 HA CYS A 40 13.938 -4.562 -37.620 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.419 -5.858 -35.458 1.00 52.50 H new ATOM 0 HB3 CYS A 40 12.186 -6.647 -37.006 1.00 52.50 H new ATOM 0 HG CYS A 40 14.371 -8.042 -36.762 1.00 3.34 H new ATOM 438 N GLY A 41 10.671 -4.963 -37.892 1.00 63.34 N ATOM 439 CA GLY A 41 9.580 -4.913 -38.848 1.00 1.13 C ATOM 440 C GLY A 41 9.944 -5.541 -40.179 1.00 72.40 C ATOM 441 O GLY A 41 9.997 -4.858 -41.201 1.00 30.33 O ATOM 0 H GLY A 41 10.421 -5.330 -36.974 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.713 -5.427 -38.432 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.288 -3.875 -39.008 1.00 1.13 H new ATOM 445 N PHE A 42 10.198 -6.845 -40.166 1.00 73.22 N ATOM 446 CA PHE A 42 10.563 -7.564 -41.381 1.00 70.21 C ATOM 447 C PHE A 42 9.747 -8.846 -41.520 1.00 50.02 C ATOM 448 O PHE A 42 9.428 -9.502 -40.528 1.00 63.35 O ATOM 449 CB PHE A 42 12.057 -7.896 -41.374 1.00 1.45 C ATOM 450 CG PHE A 42 12.441 -8.907 -40.333 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.323 -8.612 -38.983 1.00 43.14 C ATOM 452 CD2 PHE A 42 12.922 -10.153 -40.701 1.00 3.45 C ATOM 453 CE1 PHE A 42 12.676 -9.540 -38.022 1.00 70.54 C ATOM 454 CE2 PHE A 42 13.275 -11.085 -39.744 1.00 1.23 C ATOM 455 CZ PHE A 42 13.154 -10.778 -38.404 1.00 63.12 C ATOM 0 H PHE A 42 10.158 -7.425 -39.328 1.00 73.22 H new ATOM 0 HA PHE A 42 10.345 -6.920 -42.233 1.00 70.21 H new ATOM 0 HB2 PHE A 42 12.342 -8.272 -42.357 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.624 -6.980 -41.206 1.00 1.45 H new ATOM 0 HD1 PHE A 42 11.951 -7.645 -38.679 1.00 43.14 H new ATOM 0 HD2 PHE A 42 13.022 -10.399 -41.748 1.00 3.45 H new ATOM 0 HE1 PHE A 42 12.578 -9.298 -36.974 1.00 70.54 H new ATOM 0 HE2 PHE A 42 13.646 -12.054 -40.045 1.00 1.23 H new ATOM 0 HZ PHE A 42 13.433 -11.505 -37.655 1.00 63.12 H new ATOM 465 N ASP A 43 9.411 -9.195 -42.757 1.00 10.15 N ATOM 466 CA ASP A 43 8.632 -10.399 -43.027 1.00 22.42 C ATOM 467 C ASP A 43 9.544 -11.610 -43.193 1.00 12.33 C ATOM 468 O ASP A 43 10.624 -11.511 -43.776 1.00 53.25 O ATOM 469 CB ASP A 43 7.781 -10.209 -44.284 1.00 53.24 C ATOM 470 CG ASP A 43 8.590 -10.350 -45.558 1.00 30.14 C ATOM 471 OD1 ASP A 43 9.273 -9.376 -45.939 1.00 54.03 O ATOM 472 OD2 ASP A 43 8.542 -11.435 -46.173 1.00 33.01 O ATOM 0 H ASP A 43 9.665 -8.662 -43.589 1.00 10.15 H new ATOM 0 HA ASP A 43 7.975 -10.576 -42.176 1.00 22.42 H new ATOM 0 HB2 ASP A 43 6.974 -10.942 -44.287 1.00 53.24 H new ATOM 0 HB3 ASP A 43 7.317 -9.223 -44.259 1.00 53.24 H new ATOM 477 N TYR A 44 9.103 -12.751 -42.676 1.00 2.32 N ATOM 478 CA TYR A 44 9.880 -13.981 -42.764 1.00 44.10 C ATOM 479 C TYR A 44 9.009 -15.199 -42.471 1.00 75.24 C ATOM 480 O TYR A 44 7.868 -15.067 -42.025 1.00 34.10 O ATOM 481 CB TYR A 44 11.058 -13.936 -41.788 1.00 33.51 C ATOM 482 CG TYR A 44 10.648 -13.671 -40.357 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.366 -12.383 -39.922 1.00 33.54 C ATOM 484 CD2 TYR A 44 10.544 -14.710 -39.440 1.00 1.20 C ATOM 485 CE1 TYR A 44 9.992 -12.136 -38.615 1.00 41.44 C ATOM 486 CE2 TYR A 44 10.169 -14.473 -38.132 1.00 42.45 C ATOM 487 CZ TYR A 44 9.895 -13.184 -37.724 1.00 43.31 C ATOM 488 OH TYR A 44 9.522 -12.943 -36.421 1.00 24.35 O ATOM 0 H TYR A 44 8.211 -12.850 -42.191 1.00 2.32 H new ATOM 0 HA TYR A 44 10.262 -14.067 -43.781 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.594 -14.884 -41.834 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.754 -13.161 -42.107 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.440 -11.560 -40.617 1.00 33.54 H new ATOM 0 HD2 TYR A 44 10.760 -15.720 -39.756 1.00 1.20 H new ATOM 0 HE1 TYR A 44 9.777 -11.128 -38.293 1.00 41.44 H new ATOM 0 HE2 TYR A 44 10.091 -15.292 -37.433 1.00 42.45 H new ATOM 0 HH TYR A 44 9.501 -13.788 -35.925 1.00 24.35 H new ATOM 498 N CYS A 45 9.554 -16.383 -42.723 1.00 24.21 N ATOM 499 CA CYS A 45 8.828 -17.626 -42.487 1.00 33.24 C ATOM 500 C CYS A 45 8.905 -18.029 -41.019 1.00 42.22 C ATOM 501 O CYS A 45 9.919 -17.810 -40.354 1.00 42.24 O ATOM 502 CB CYS A 45 9.390 -18.745 -43.367 1.00 65.31 C ATOM 503 SG CYS A 45 8.126 -19.790 -44.127 1.00 72.22 S ATOM 0 H CYS A 45 10.497 -16.509 -43.091 1.00 24.21 H new ATOM 0 HA CYS A 45 7.782 -17.462 -42.746 1.00 33.24 H new ATOM 0 HB2 CYS A 45 10.001 -18.302 -44.153 1.00 65.31 H new ATOM 0 HB3 CYS A 45 10.049 -19.370 -42.765 1.00 65.31 H new ATOM 0 HG CYS A 45 6.993 -19.615 -43.515 1.00 72.22 H new ATOM 509 N THR A 46 7.826 -18.621 -40.515 1.00 45.13 N ATOM 510 CA THR A 46 7.771 -19.053 -39.125 1.00 53.23 C ATOM 511 C THR A 46 8.288 -20.478 -38.970 1.00 75.43 C ATOM 512 O THR A 46 8.641 -20.907 -37.872 1.00 12.30 O ATOM 513 CB THR A 46 6.335 -18.978 -38.570 1.00 33.02 C ATOM 514 OG1 THR A 46 6.300 -19.486 -37.231 1.00 50.32 O ATOM 515 CG2 THR A 46 5.375 -19.771 -39.445 1.00 60.34 C ATOM 0 H THR A 46 6.979 -18.812 -41.050 1.00 45.13 H new ATOM 0 HA THR A 46 8.409 -18.374 -38.559 1.00 53.23 H new ATOM 0 HB THR A 46 6.023 -17.934 -38.570 1.00 33.02 H new ATOM 0 HG1 THR A 46 5.965 -20.407 -37.239 1.00 50.32 H new ATOM 0 HG21 THR A 46 4.368 -19.704 -39.034 1.00 60.34 H new ATOM 0 HG22 THR A 46 5.382 -19.363 -40.456 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.686 -20.815 -39.473 1.00 60.34 H new ATOM 523 N LYS A 47 8.332 -21.210 -40.079 1.00 73.01 N ATOM 524 CA LYS A 47 8.809 -22.588 -40.069 1.00 3.20 C ATOM 525 C LYS A 47 10.333 -22.637 -40.103 1.00 40.13 C ATOM 526 O LYS A 47 10.972 -23.060 -39.138 1.00 32.23 O ATOM 527 CB LYS A 47 8.236 -23.357 -41.261 1.00 12.33 C ATOM 528 CG LYS A 47 6.736 -23.187 -41.431 1.00 54.30 C ATOM 529 CD LYS A 47 5.968 -23.865 -40.308 1.00 42.31 C ATOM 530 CE LYS A 47 5.080 -24.982 -40.834 1.00 5.03 C ATOM 531 NZ LYS A 47 4.373 -25.694 -39.734 1.00 41.35 N ATOM 0 H LYS A 47 8.043 -20.871 -40.997 1.00 73.01 H new ATOM 0 HA LYS A 47 8.469 -23.057 -39.145 1.00 3.20 H new ATOM 0 HB2 LYS A 47 8.736 -23.025 -42.171 1.00 12.33 H new ATOM 0 HB3 LYS A 47 8.462 -24.417 -41.141 1.00 12.33 H new ATOM 0 HG2 LYS A 47 6.489 -22.126 -41.453 1.00 54.30 H new ATOM 0 HG3 LYS A 47 6.427 -23.606 -42.389 1.00 54.30 H new ATOM 0 HD2 LYS A 47 6.670 -24.270 -39.579 1.00 42.31 H new ATOM 0 HD3 LYS A 47 5.357 -23.128 -39.787 1.00 42.31 H new ATOM 0 HE2 LYS A 47 4.348 -24.568 -41.528 1.00 5.03 H new ATOM 0 HE3 LYS A 47 5.685 -25.693 -41.396 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 3.778 -26.448 -40.134 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 5.071 -26.111 -39.086 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 3.775 -25.021 -39.213 1.00 41.35 H new ATOM 545 N CYS A 48 10.908 -22.201 -41.217 1.00 22.31 N ATOM 546 CA CYS A 48 12.358 -22.193 -41.377 1.00 44.21 C ATOM 547 C CYS A 48 12.989 -21.062 -40.572 1.00 62.21 C ATOM 548 O CYS A 48 14.201 -21.037 -40.359 1.00 41.41 O ATOM 549 CB CYS A 48 12.729 -22.052 -42.853 1.00 21.14 C ATOM 550 SG CYS A 48 12.031 -23.338 -43.917 1.00 44.03 S ATOM 0 H CYS A 48 10.393 -21.848 -42.024 1.00 22.31 H new ATOM 0 HA CYS A 48 12.744 -23.141 -41.002 1.00 44.21 H new ATOM 0 HB2 CYS A 48 12.393 -21.078 -43.210 1.00 21.14 H new ATOM 0 HB3 CYS A 48 13.815 -22.068 -42.947 1.00 21.14 H new ATOM 0 HG CYS A 48 12.399 -23.131 -45.146 1.00 44.03 H new ATOM 556 N LEU A 49 12.158 -20.126 -40.127 1.00 50.22 N ATOM 557 CA LEU A 49 12.634 -18.989 -39.345 1.00 13.21 C ATOM 558 C LEU A 49 13.680 -18.195 -40.120 1.00 25.14 C ATOM 559 O LEU A 49 14.521 -17.516 -39.530 1.00 12.53 O ATOM 560 CB LEU A 49 13.221 -19.468 -38.017 1.00 40.10 C ATOM 561 CG LEU A 49 12.217 -19.717 -36.890 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.929 -20.218 -35.643 1.00 14.02 C ATOM 563 CD2 LEU A 49 11.433 -18.449 -36.585 1.00 44.23 C ATOM 0 H LEU A 49 11.152 -20.131 -40.294 1.00 50.22 H new ATOM 0 HA LEU A 49 11.784 -18.336 -39.145 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.770 -20.392 -38.198 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.945 -18.728 -37.675 1.00 40.10 H new ATOM 0 HG LEU A 49 11.515 -20.485 -37.217 1.00 52.43 H new ATOM 0 HD11 LEU A 49 12.199 -20.390 -34.852 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.446 -21.151 -35.869 1.00 14.02 H new ATOM 0 HD13 LEU A 49 13.653 -19.473 -35.313 1.00 14.02 H new ATOM 0 HD21 LEU A 49 10.723 -18.644 -35.781 1.00 44.23 H new ATOM 0 HD22 LEU A 49 12.121 -17.661 -36.278 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.892 -18.132 -37.477 1.00 44.23 H new ATOM 575 N CYS A 50 13.622 -18.284 -41.445 1.00 33.02 N ATOM 576 CA CYS A 50 14.564 -17.573 -42.301 1.00 23.04 C ATOM 577 C CYS A 50 13.836 -16.592 -43.214 1.00 52.34 C ATOM 578 O CYS A 50 12.616 -16.453 -43.144 1.00 11.33 O ATOM 579 CB CYS A 50 15.373 -18.565 -43.139 1.00 4.21 C ATOM 580 SG CYS A 50 17.164 -18.383 -42.974 1.00 43.42 S ATOM 0 H CYS A 50 12.932 -18.842 -41.949 1.00 33.02 H new ATOM 0 HA CYS A 50 15.244 -17.010 -41.662 1.00 23.04 H new ATOM 0 HB2 CYS A 50 15.094 -19.579 -42.852 1.00 4.21 H new ATOM 0 HB3 CYS A 50 15.101 -18.444 -44.188 1.00 4.21 H new ATOM 0 HG CYS A 50 17.760 -19.267 -43.718 1.00 43.42 H new ATOM 586 N ASN A 51 14.594 -15.913 -44.070 1.00 4.31 N ATOM 587 CA ASN A 51 14.020 -14.943 -44.995 1.00 50.42 C ATOM 588 C ASN A 51 12.869 -15.559 -45.784 1.00 63.31 C ATOM 589 O ASN A 51 13.000 -16.645 -46.349 1.00 45.33 O ATOM 590 CB ASN A 51 15.093 -14.428 -45.956 1.00 31.11 C ATOM 591 CG ASN A 51 16.386 -14.076 -45.245 1.00 63.22 C ATOM 592 OD1 ASN A 51 17.470 -14.466 -45.676 1.00 61.02 O ATOM 593 ND2 ASN A 51 16.274 -13.333 -44.150 1.00 73.32 N ATOM 0 H ASN A 51 15.606 -16.017 -44.142 1.00 4.31 H new ATOM 0 HA ASN A 51 13.632 -14.108 -44.412 1.00 50.42 H new ATOM 0 HB2 ASN A 51 15.293 -15.186 -46.713 1.00 31.11 H new ATOM 0 HB3 ASN A 51 14.717 -13.548 -46.478 1.00 31.11 H new ATOM 0 HD21 ASN A 51 17.109 -13.063 -43.629 1.00 73.32 H new ATOM 0 HD22 ASN A 51 15.353 -13.032 -43.830 1.00 73.32 H new ATOM 600 N TYR A 52 11.741 -14.858 -45.818 1.00 10.21 N ATOM 601 CA TYR A 52 10.565 -15.336 -46.535 1.00 3.30 C ATOM 602 C TYR A 52 10.921 -15.723 -47.967 1.00 11.34 C ATOM 603 O TYR A 52 11.880 -15.208 -48.542 1.00 43.52 O ATOM 604 CB TYR A 52 9.475 -14.263 -46.542 1.00 62.00 C ATOM 605 CG TYR A 52 8.119 -14.779 -46.970 1.00 32.20 C ATOM 606 CD1 TYR A 52 7.338 -15.537 -46.106 1.00 45.43 C ATOM 607 CD2 TYR A 52 7.621 -14.512 -48.239 1.00 40.52 C ATOM 608 CE1 TYR A 52 6.100 -16.012 -46.493 1.00 43.41 C ATOM 609 CE2 TYR A 52 6.383 -14.981 -48.633 1.00 40.11 C ATOM 610 CZ TYR A 52 5.627 -15.730 -47.757 1.00 10.14 C ATOM 611 OH TYR A 52 4.394 -16.201 -48.148 1.00 44.14 O ATOM 0 H TYR A 52 11.616 -13.957 -45.357 1.00 10.21 H new ATOM 0 HA TYR A 52 10.192 -16.221 -46.020 1.00 3.30 H new ATOM 0 HB2 TYR A 52 9.393 -13.834 -45.543 1.00 62.00 H new ATOM 0 HB3 TYR A 52 9.775 -13.457 -47.211 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.705 -15.759 -45.115 1.00 45.43 H new ATOM 0 HD2 TYR A 52 8.212 -13.928 -48.929 1.00 40.52 H new ATOM 0 HE1 TYR A 52 5.506 -16.601 -45.810 1.00 43.41 H new ATOM 0 HE2 TYR A 52 6.009 -14.762 -49.622 1.00 40.11 H new ATOM 0 HH TYR A 52 4.210 -15.913 -49.066 1.00 44.14 H new