USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 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 Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -26:sc= 0.224 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -121:sc= 0.14 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 18.147 24.352 30.233 1.00 0.00 N ATOM 2 CA LYS A 1 17.730 24.960 28.949 1.00 0.00 C ATOM 3 C LYS A 1 18.493 24.445 27.778 1.00 0.00 C ATOM 4 O LYS A 1 19.691 24.718 27.706 1.00 0.00 O ATOM 5 CB LYS A 1 17.878 26.490 29.000 1.00 0.00 C ATOM 6 CG LYS A 1 17.153 27.246 27.886 1.00 0.00 C ATOM 7 CD LYS A 1 15.680 27.482 28.224 1.00 0.00 C ATOM 8 CE LYS A 1 14.862 28.206 27.152 1.00 0.00 C ATOM 9 NZ LYS A 1 14.635 27.353 25.964 1.00 0.00 N ATOM 0 H1 LYS A 1 17.579 24.752 31.007 1.00 0.00 H new ATOM 0 H2 LYS A 1 18.002 23.323 30.193 1.00 0.00 H new ATOM 0 H3 LYS A 1 19.153 24.554 30.402 1.00 0.00 H new ATOM 0 HA LYS A 1 16.685 24.680 28.815 1.00 0.00 H new ATOM 0 HB2 LYS A 1 17.506 26.844 29.961 1.00 0.00 H new ATOM 0 HB3 LYS A 1 18.938 26.739 28.957 1.00 0.00 H new ATOM 0 HG2 LYS A 1 17.645 28.204 27.717 1.00 0.00 H new ATOM 0 HG3 LYS A 1 17.227 26.682 26.956 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.212 26.518 28.422 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.626 28.058 29.148 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.902 28.509 27.570 1.00 0.00 H new ATOM 0 HE3 LYS A 1 15.381 29.116 26.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 14.078 27.879 25.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 15.550 27.084 25.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 14.117 26.496 26.246 1.00 0.00 H new ATOM 25 N PRO A 2 17.963 23.713 26.844 1.00 0.00 N ATOM 26 CA PRO A 2 18.702 23.301 25.687 1.00 0.00 C ATOM 27 C PRO A 2 19.071 24.395 24.745 1.00 0.00 C ATOM 28 O PRO A 2 18.450 25.456 24.753 1.00 0.00 O ATOM 29 CB PRO A 2 17.783 22.315 24.969 1.00 0.00 C ATOM 30 CG PRO A 2 16.944 21.717 26.110 1.00 0.00 C ATOM 31 CD PRO A 2 16.730 22.954 26.996 1.00 0.00 C ATOM 0 HA PRO A 2 19.657 22.888 26.011 1.00 0.00 H new ATOM 0 HB2 PRO A 2 17.158 22.814 24.229 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.350 21.548 24.442 1.00 0.00 H new ATOM 0 HG2 PRO A 2 16.003 21.297 25.754 1.00 0.00 H new ATOM 0 HG3 PRO A 2 17.470 20.920 26.635 1.00 0.00 H new ATOM 0 HD2 PRO A 2 15.864 23.531 26.673 1.00 0.00 H new ATOM 0 HD3 PRO A 2 16.558 22.676 28.036 1.00 0.00 H new ATOM 39 N LYS A 3 20.091 24.139 23.905 1.00 0.00 N ATOM 40 CA LYS A 3 20.619 25.091 22.977 1.00 0.00 C ATOM 41 C LYS A 3 21.122 24.400 21.756 1.00 0.00 C ATOM 42 O LYS A 3 20.892 24.864 20.641 1.00 0.00 O ATOM 43 CB LYS A 3 21.753 25.883 23.647 1.00 0.00 C ATOM 44 CG LYS A 3 22.091 27.223 22.991 1.00 0.00 C ATOM 45 CD LYS A 3 20.937 28.225 23.073 1.00 0.00 C ATOM 46 CE LYS A 3 21.391 29.672 22.875 1.00 0.00 C ATOM 47 NZ LYS A 3 20.215 30.571 22.847 1.00 0.00 N ATOM 0 H LYS A 3 20.565 23.236 23.871 1.00 0.00 H new ATOM 0 HA LYS A 3 19.828 25.779 22.680 1.00 0.00 H new ATOM 0 HB2 LYS A 3 21.482 26.065 24.687 1.00 0.00 H new ATOM 0 HB3 LYS A 3 22.650 25.264 23.655 1.00 0.00 H new ATOM 0 HG2 LYS A 3 22.971 27.648 23.473 1.00 0.00 H new ATOM 0 HG3 LYS A 3 22.350 27.057 21.945 1.00 0.00 H new ATOM 0 HD2 LYS A 3 20.192 27.976 22.317 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.450 28.132 24.044 1.00 0.00 H new ATOM 0 HE2 LYS A 3 22.064 29.964 23.681 1.00 0.00 H new ATOM 0 HE3 LYS A 3 21.951 29.762 21.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 20.531 31.552 22.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 19.588 30.298 22.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 19.698 30.494 23.746 1.00 0.00 H new ATOM 61 N CYS A 4 21.786 23.249 21.967 1.00 0.00 N ATOM 62 CA CYS A 4 22.458 22.397 21.035 1.00 0.00 C ATOM 63 C CYS A 4 23.422 22.958 20.047 1.00 0.00 C ATOM 64 O CYS A 4 23.556 24.157 19.810 1.00 0.00 O ATOM 65 CB CYS A 4 21.495 21.404 20.361 1.00 0.00 C ATOM 66 SG CYS A 4 20.420 22.110 19.079 1.00 0.00 S ATOM 0 H CYS A 4 21.858 22.872 22.912 1.00 0.00 H new ATOM 0 HA CYS A 4 23.143 21.898 21.721 1.00 0.00 H new ATOM 0 HB2 CYS A 4 22.082 20.600 19.917 1.00 0.00 H new ATOM 0 HB3 CYS A 4 20.867 20.954 21.130 1.00 0.00 H new ATOM 71 N GLY A 5 24.208 22.044 19.452 1.00 0.00 N ATOM 72 CA GLY A 5 25.066 22.333 18.345 1.00 0.00 C ATOM 73 C GLY A 5 26.413 22.817 18.760 1.00 0.00 C ATOM 74 O GLY A 5 27.294 23.009 17.922 1.00 0.00 O ATOM 0 H GLY A 5 24.248 21.070 19.752 1.00 0.00 H new ATOM 0 HA2 GLY A 5 25.180 21.435 17.738 1.00 0.00 H new ATOM 0 HA3 GLY A 5 24.594 23.086 17.714 1.00 0.00 H new ATOM 78 N LEU A 6 26.608 23.031 20.072 1.00 0.00 N ATOM 79 CA LEU A 6 27.717 23.786 20.570 1.00 0.00 C ATOM 80 C LEU A 6 28.789 22.854 21.022 1.00 0.00 C ATOM 81 O LEU A 6 29.402 22.143 20.227 1.00 0.00 O ATOM 82 CB LEU A 6 27.294 24.767 21.676 1.00 0.00 C ATOM 83 CG LEU A 6 26.271 25.811 21.197 1.00 0.00 C ATOM 84 CD1 LEU A 6 25.634 26.542 22.391 1.00 0.00 C ATOM 85 CD2 LEU A 6 26.865 26.825 20.204 1.00 0.00 C ATOM 0 H LEU A 6 25.988 22.675 20.799 1.00 0.00 H new ATOM 0 HA LEU A 6 28.113 24.402 19.763 1.00 0.00 H new ATOM 0 HB2 LEU A 6 26.869 24.206 22.508 1.00 0.00 H new ATOM 0 HB3 LEU A 6 28.177 25.280 22.056 1.00 0.00 H new ATOM 0 HG LEU A 6 25.499 25.259 20.661 1.00 0.00 H new ATOM 0 HD11 LEU A 6 24.914 27.275 22.027 1.00 0.00 H new ATOM 0 HD12 LEU A 6 25.125 25.820 23.030 1.00 0.00 H new ATOM 0 HD13 LEU A 6 26.411 27.049 22.963 1.00 0.00 H new ATOM 0 HD21 LEU A 6 26.094 27.535 19.904 1.00 0.00 H new ATOM 0 HD22 LEU A 6 27.686 27.361 20.679 1.00 0.00 H new ATOM 0 HD23 LEU A 6 27.236 26.299 19.325 1.00 0.00 H new ATOM 97 N CYS A 7 29.020 22.806 22.345 1.00 0.00 N ATOM 98 CA CYS A 7 30.017 21.949 22.906 1.00 0.00 C ATOM 99 C CYS A 7 29.541 21.242 24.128 1.00 0.00 C ATOM 100 O CYS A 7 29.045 21.840 25.082 1.00 0.00 O ATOM 101 CB CYS A 7 31.330 22.634 23.324 1.00 0.00 C ATOM 102 SG CYS A 7 32.183 23.463 21.951 1.00 0.00 S ATOM 0 H CYS A 7 28.512 23.365 23.031 1.00 0.00 H new ATOM 0 HA CYS A 7 30.212 21.271 22.075 1.00 0.00 H new ATOM 0 HB2 CYS A 7 31.117 23.365 24.104 1.00 0.00 H new ATOM 0 HB3 CYS A 7 31.997 21.889 23.759 1.00 0.00 H new ATOM 107 N ARG A 8 29.640 19.904 24.037 1.00 0.00 N ATOM 108 CA ARG A 8 29.077 18.879 24.861 1.00 0.00 C ATOM 109 C ARG A 8 27.654 19.164 25.201 1.00 0.00 C ATOM 110 O ARG A 8 27.143 18.902 26.288 1.00 0.00 O ATOM 111 CB ARG A 8 29.971 18.507 26.056 1.00 0.00 C ATOM 112 CG ARG A 8 29.730 17.100 26.609 1.00 0.00 C ATOM 113 CD ARG A 8 30.129 15.955 25.677 1.00 0.00 C ATOM 114 NE ARG A 8 29.635 14.710 26.329 1.00 0.00 N ATOM 115 CZ ARG A 8 30.413 13.638 26.659 1.00 0.00 C ATOM 116 NH1 ARG A 8 31.676 13.475 26.170 1.00 0.00 N ATOM 117 NH2 ARG A 8 29.930 12.698 27.522 1.00 0.00 N ATOM 0 H ARG A 8 30.189 19.491 23.283 1.00 0.00 H new ATOM 0 HA ARG A 8 29.049 17.963 24.271 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.015 18.592 25.754 1.00 0.00 H new ATOM 0 HB3 ARG A 8 29.810 19.231 26.855 1.00 0.00 H new ATOM 0 HG2 ARG A 8 30.281 16.995 27.543 1.00 0.00 H new ATOM 0 HG3 ARG A 8 28.672 16.998 26.850 1.00 0.00 H new ATOM 0 HD2 ARG A 8 29.685 16.082 24.690 1.00 0.00 H new ATOM 0 HD3 ARG A 8 31.210 15.922 25.539 1.00 0.00 H new ATOM 0 HE ARG A 8 28.640 14.654 26.545 1.00 0.00 H new ATOM 0 HH11 ARG A 8 32.070 14.168 25.534 1.00 0.00 H new ATOM 0 HH12 ARG A 8 32.226 12.660 26.440 1.00 0.00 H new ATOM 0 HH21 ARG A 8 28.994 12.799 27.915 1.00 0.00 H new ATOM 0 HH22 ARG A 8 30.505 11.894 27.774 1.00 0.00 H new ATOM 131 N TYR A 9 26.970 19.769 24.213 1.00 0.00 N ATOM 132 CA TYR A 9 25.691 20.351 24.473 1.00 0.00 C ATOM 133 C TYR A 9 24.642 19.347 24.140 1.00 0.00 C ATOM 134 O TYR A 9 24.082 18.663 24.995 1.00 0.00 O ATOM 135 CB TYR A 9 25.565 21.670 23.692 1.00 0.00 C ATOM 136 CG TYR A 9 25.180 22.776 24.613 1.00 0.00 C ATOM 137 CD1 TYR A 9 23.887 22.856 25.072 1.00 0.00 C ATOM 138 CD2 TYR A 9 26.101 23.704 25.040 1.00 0.00 C ATOM 139 CE1 TYR A 9 23.503 23.862 25.928 1.00 0.00 C ATOM 140 CE2 TYR A 9 25.722 24.732 25.870 1.00 0.00 C ATOM 141 CZ TYR A 9 24.420 24.812 26.308 1.00 0.00 C ATOM 142 OH TYR A 9 24.015 25.879 27.137 1.00 0.00 O ATOM 0 H TYR A 9 27.296 19.854 23.250 1.00 0.00 H new ATOM 0 HA TYR A 9 25.566 20.609 25.525 1.00 0.00 H new ATOM 0 HB2 TYR A 9 26.511 21.905 23.205 1.00 0.00 H new ATOM 0 HB3 TYR A 9 24.818 21.566 22.905 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.163 22.119 24.756 1.00 0.00 H new ATOM 0 HD2 TYR A 9 27.130 23.624 24.721 1.00 0.00 H new ATOM 0 HE1 TYR A 9 22.489 23.905 26.298 1.00 0.00 H new ATOM 0 HE2 TYR A 9 26.444 25.474 26.177 1.00 0.00 H new ATOM 0 HH TYR A 9 24.781 26.464 27.316 1.00 0.00 H new ATOM 152 N ARG A 10 24.426 19.165 22.826 1.00 0.00 N ATOM 153 CA ARG A 10 23.886 17.986 22.224 1.00 0.00 C ATOM 154 C ARG A 10 24.101 18.271 20.778 1.00 0.00 C ATOM 155 O ARG A 10 24.313 19.424 20.401 1.00 0.00 O ATOM 156 CB ARG A 10 22.477 17.444 22.519 1.00 0.00 C ATOM 157 CG ARG A 10 21.281 18.252 22.010 1.00 0.00 C ATOM 158 CD ARG A 10 19.970 17.464 22.006 1.00 0.00 C ATOM 159 NE ARG A 10 19.766 16.909 23.374 1.00 0.00 N ATOM 160 CZ ARG A 10 19.295 17.601 24.453 1.00 0.00 C ATOM 161 NH1 ARG A 10 18.782 18.864 24.386 1.00 0.00 N ATOM 162 NH2 ARG A 10 19.298 16.970 25.663 1.00 0.00 N ATOM 0 H ARG A 10 24.643 19.888 22.140 1.00 0.00 H new ATOM 0 HA ARG A 10 24.391 17.136 22.683 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.408 16.442 22.096 1.00 0.00 H new ATOM 0 HB3 ARG A 10 22.377 17.342 23.600 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.161 19.139 22.632 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.491 18.598 20.998 1.00 0.00 H new ATOM 0 HD2 ARG A 10 19.137 18.110 21.728 1.00 0.00 H new ATOM 0 HD3 ARG A 10 20.010 16.661 21.270 1.00 0.00 H new ATOM 0 HE ARG A 10 19.999 15.926 23.517 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.734 19.348 23.489 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.447 19.324 25.233 1.00 0.00 H new ATOM 0 HH21 ARG A 10 19.644 16.014 25.739 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.954 17.455 26.492 1.00 0.00 H new ATOM 176 N CYS A 11 24.095 17.244 19.910 1.00 0.00 N ATOM 177 CA CYS A 11 23.968 17.396 18.494 1.00 0.00 C ATOM 178 C CYS A 11 22.558 17.763 18.183 1.00 0.00 C ATOM 179 O CYS A 11 21.641 17.154 18.733 1.00 0.00 O ATOM 180 CB CYS A 11 24.349 16.091 17.776 1.00 0.00 C ATOM 181 SG CYS A 11 25.649 15.207 18.685 1.00 0.00 S ATOM 0 H CYS A 11 24.182 16.272 20.205 1.00 0.00 H new ATOM 0 HA CYS A 11 24.642 18.179 18.146 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.470 15.454 17.680 1.00 0.00 H new ATOM 0 HB3 CYS A 11 24.693 16.314 16.766 1.00 0.00 H new ATOM 186 N CYS A 12 22.284 18.777 17.342 1.00 0.00 N ATOM 187 CA CYS A 12 20.927 19.165 17.109 1.00 0.00 C ATOM 188 C CYS A 12 20.194 18.174 16.271 1.00 0.00 C ATOM 189 O CYS A 12 19.380 17.389 16.755 1.00 0.00 O ATOM 190 CB CYS A 12 20.779 20.558 16.475 1.00 0.00 C ATOM 191 SG CYS A 12 21.520 21.946 17.382 1.00 0.00 S ATOM 0 H CYS A 12 22.984 19.318 16.834 1.00 0.00 H new ATOM 0 HA CYS A 12 20.485 19.202 18.105 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.220 20.528 15.479 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.716 20.763 16.347 1.00 0.00 H new ATOM 196 N SER A 13 20.482 18.147 14.959 1.00 0.00 N ATOM 197 CA SER A 13 19.928 17.226 14.015 1.00 0.00 C ATOM 198 C SER A 13 20.966 16.240 13.605 1.00 0.00 C ATOM 199 O SER A 13 20.755 15.387 12.742 1.00 0.00 O ATOM 200 CB SER A 13 19.391 18.015 12.809 1.00 0.00 C ATOM 201 OG SER A 13 18.674 17.217 11.879 1.00 0.00 O ATOM 0 H SER A 13 21.137 18.803 14.533 1.00 0.00 H new ATOM 0 HA SER A 13 19.104 16.671 14.463 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.740 18.812 13.168 1.00 0.00 H new ATOM 0 HB3 SER A 13 20.227 18.492 12.297 1.00 0.00 H new ATOM 0 HG SER A 13 18.986 16.290 11.935 1.00 0.00 H new ATOM 207 N GLY A 14 22.155 16.288 14.231 1.00 0.00 N ATOM 208 CA GLY A 14 23.274 15.462 13.901 1.00 0.00 C ATOM 209 C GLY A 14 24.211 16.158 12.974 1.00 0.00 C ATOM 210 O GLY A 14 24.541 15.663 11.897 1.00 0.00 O ATOM 0 H GLY A 14 22.345 16.930 15.000 1.00 0.00 H new ATOM 0 HA2 GLY A 14 23.803 15.182 14.812 1.00 0.00 H new ATOM 0 HA3 GLY A 14 22.923 14.539 13.440 1.00 0.00 H new ATOM 214 N GLY A 15 24.681 17.361 13.349 1.00 0.00 N ATOM 215 CA GLY A 15 25.552 18.122 12.509 1.00 0.00 C ATOM 216 C GLY A 15 25.937 19.371 13.223 1.00 0.00 C ATOM 217 O GLY A 15 25.415 20.450 12.950 1.00 0.00 O ATOM 0 H GLY A 15 24.456 17.808 14.238 1.00 0.00 H new ATOM 0 HA2 GLY A 15 26.440 17.540 12.260 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.055 18.362 11.569 1.00 0.00 H new ATOM 221 N CYS A 16 26.861 19.259 14.195 1.00 0.00 N ATOM 222 CA CYS A 16 27.204 20.326 15.083 1.00 0.00 C ATOM 223 C CYS A 16 27.849 21.482 14.398 1.00 0.00 C ATOM 224 O CYS A 16 28.590 21.339 13.428 1.00 0.00 O ATOM 225 CB CYS A 16 28.178 19.869 16.182 1.00 0.00 C ATOM 226 SG CYS A 16 27.472 18.528 17.184 1.00 0.00 S ATOM 0 H CYS A 16 27.385 18.401 14.368 1.00 0.00 H new ATOM 0 HA CYS A 16 26.248 20.636 15.506 1.00 0.00 H new ATOM 0 HB2 CYS A 16 29.109 19.532 15.727 1.00 0.00 H new ATOM 0 HB3 CYS A 16 28.424 20.714 16.825 1.00 0.00 H new ATOM 231 N SER A 17 27.597 22.700 14.909 1.00 0.00 N ATOM 232 CA SER A 17 28.168 23.898 14.376 1.00 0.00 C ATOM 233 C SER A 17 29.516 24.141 14.962 1.00 0.00 C ATOM 234 O SER A 17 30.437 24.593 14.284 1.00 0.00 O ATOM 235 CB SER A 17 27.327 25.146 14.692 1.00 0.00 C ATOM 236 OG SER A 17 26.012 24.999 14.177 1.00 0.00 O ATOM 0 H SER A 17 26.984 22.856 15.709 1.00 0.00 H new ATOM 0 HA SER A 17 28.214 23.746 13.298 1.00 0.00 H new ATOM 0 HB2 SER A 17 27.287 25.302 15.770 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.798 26.029 14.259 1.00 0.00 H new ATOM 0 HG SER A 17 25.487 25.800 14.387 1.00 0.00 H new ATOM 242 N SER A 18 29.669 23.865 16.271 1.00 0.00 N ATOM 243 CA SER A 18 30.860 24.226 16.975 1.00 0.00 C ATOM 244 C SER A 18 31.828 23.095 17.042 1.00 0.00 C ATOM 245 O SER A 18 32.960 23.230 16.580 1.00 0.00 O ATOM 246 CB SER A 18 30.571 24.793 18.375 1.00 0.00 C ATOM 247 OG SER A 18 31.713 25.389 18.973 1.00 0.00 O ATOM 0 H SER A 18 28.968 23.392 16.841 1.00 0.00 H new ATOM 0 HA SER A 18 31.323 25.027 16.398 1.00 0.00 H new ATOM 0 HB2 SER A 18 29.775 25.534 18.305 1.00 0.00 H new ATOM 0 HB3 SER A 18 30.206 23.992 19.018 1.00 0.00 H new ATOM 0 HG SER A 18 31.915 24.935 19.818 1.00 0.00 H new ATOM 253 N GLY A 19 31.449 21.926 17.590 1.00 0.00 N ATOM 254 CA GLY A 19 32.297 20.776 17.576 1.00 0.00 C ATOM 255 C GLY A 19 31.796 19.810 16.558 1.00 0.00 C ATOM 256 O GLY A 19 31.544 20.163 15.407 1.00 0.00 O ATOM 0 H GLY A 19 30.549 21.778 18.046 1.00 0.00 H new ATOM 0 HA2 GLY A 19 33.321 21.068 17.345 1.00 0.00 H new ATOM 0 HA3 GLY A 19 32.313 20.309 18.561 1.00 0.00 H new ATOM 260 N LYS A 20 31.607 18.551 16.993 1.00 0.00 N ATOM 261 CA LYS A 20 31.400 17.419 16.144 1.00 0.00 C ATOM 262 C LYS A 20 30.965 16.304 17.031 1.00 0.00 C ATOM 263 O LYS A 20 31.748 15.682 17.746 1.00 0.00 O ATOM 264 CB LYS A 20 32.601 16.944 15.309 1.00 0.00 C ATOM 265 CG LYS A 20 32.911 17.756 14.050 1.00 0.00 C ATOM 266 CD LYS A 20 31.744 17.842 13.066 1.00 0.00 C ATOM 267 CE LYS A 20 31.886 18.894 11.964 1.00 0.00 C ATOM 268 NZ LYS A 20 33.029 18.592 11.072 1.00 0.00 N ATOM 0 H LYS A 20 31.598 18.311 17.984 1.00 0.00 H new ATOM 0 HA LYS A 20 30.668 17.726 15.397 1.00 0.00 H new ATOM 0 HB2 LYS A 20 33.485 16.949 15.946 1.00 0.00 H new ATOM 0 HB3 LYS A 20 32.426 15.909 15.015 1.00 0.00 H new ATOM 0 HG2 LYS A 20 33.202 18.765 14.343 1.00 0.00 H new ATOM 0 HG3 LYS A 20 33.768 17.311 13.544 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.614 16.866 12.598 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.833 18.050 13.627 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.967 18.936 11.379 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.023 19.878 12.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.098 19.324 10.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.908 18.576 11.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.885 17.664 10.625 1.00 0.00 H new ATOM 282 N CYS A 21 29.638 16.082 17.035 1.00 0.00 N ATOM 283 CA CYS A 21 28.867 15.053 17.661 1.00 0.00 C ATOM 284 C CYS A 21 29.576 13.801 18.047 1.00 0.00 C ATOM 285 O CYS A 21 30.115 13.077 17.212 1.00 0.00 O ATOM 286 CB CYS A 21 27.739 14.673 16.688 1.00 0.00 C ATOM 287 SG CYS A 21 26.348 13.773 17.431 1.00 0.00 S ATOM 0 H CYS A 21 29.025 16.718 16.525 1.00 0.00 H new ATOM 0 HA CYS A 21 28.539 15.482 18.608 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.357 15.584 16.226 1.00 0.00 H new ATOM 0 HB3 CYS A 21 28.160 14.063 15.889 1.00 0.00 H new ATOM 292 N VAL A 22 29.615 13.496 19.357 1.00 0.00 N ATOM 293 CA VAL A 22 30.289 12.341 19.863 1.00 0.00 C ATOM 294 C VAL A 22 29.508 11.116 19.531 1.00 0.00 C ATOM 295 O VAL A 22 30.033 10.088 19.104 1.00 0.00 O ATOM 296 CB VAL A 22 30.626 12.444 21.321 1.00 0.00 C ATOM 297 CG1 VAL A 22 29.457 12.238 22.298 1.00 0.00 C ATOM 298 CG2 VAL A 22 31.737 11.430 21.643 1.00 0.00 C ATOM 0 H VAL A 22 29.170 14.063 20.078 1.00 0.00 H new ATOM 0 HA VAL A 22 31.257 12.273 19.367 1.00 0.00 H new ATOM 0 HB VAL A 22 30.941 13.476 21.473 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.817 12.335 23.322 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.690 12.989 22.111 1.00 0.00 H new ATOM 0 HG13 VAL A 22 29.034 11.244 22.155 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.992 11.494 22.701 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.388 10.423 21.414 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.619 11.654 21.043 1.00 0.00 H new ATOM 308 N ASN A 23 28.178 11.264 19.667 1.00 0.00 N ATOM 309 CA ASN A 23 27.136 10.310 19.447 1.00 0.00 C ATOM 310 C ASN A 23 25.898 11.045 19.831 1.00 0.00 C ATOM 311 O ASN A 23 24.872 10.966 19.157 1.00 0.00 O ATOM 312 CB ASN A 23 27.306 9.032 20.285 1.00 0.00 C ATOM 313 CG ASN A 23 26.355 7.946 19.803 1.00 0.00 C ATOM 314 OD1 ASN A 23 26.502 7.410 18.706 1.00 0.00 O ATOM 315 ND2 ASN A 23 25.345 7.604 20.647 1.00 0.00 N ATOM 0 H ASN A 23 27.792 12.159 19.967 1.00 0.00 H new ATOM 0 HA ASN A 23 27.127 9.955 18.416 1.00 0.00 H new ATOM 0 HB2 ASN A 23 28.335 8.679 20.216 1.00 0.00 H new ATOM 0 HB3 ASN A 23 27.114 9.251 21.335 1.00 0.00 H new ATOM 0 HD21 ASN A 23 24.678 6.881 20.378 1.00 0.00 H new ATOM 0 HD22 ASN A 23 25.255 8.071 21.550 1.00 0.00 H new ATOM 322 N GLY A 24 25.966 11.818 20.930 1.00 0.00 N ATOM 323 CA GLY A 24 24.825 12.439 21.528 1.00 0.00 C ATOM 324 C GLY A 24 25.102 13.769 22.142 1.00 0.00 C ATOM 325 O GLY A 24 24.286 14.314 22.884 1.00 0.00 O ATOM 0 H GLY A 24 26.840 12.017 21.417 1.00 0.00 H new ATOM 0 HA2 GLY A 24 24.051 12.556 20.770 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.424 11.775 22.294 1.00 0.00 H new ATOM 329 N ALA A 25 26.265 14.360 21.819 1.00 0.00 N ATOM 330 CA ALA A 25 26.615 15.704 22.163 1.00 0.00 C ATOM 331 C ALA A 25 27.889 16.035 21.467 1.00 0.00 C ATOM 332 O ALA A 25 28.758 15.195 21.238 1.00 0.00 O ATOM 333 CB ALA A 25 26.794 15.948 23.671 1.00 0.00 C ATOM 0 H ALA A 25 26.996 13.880 21.294 1.00 0.00 H new ATOM 0 HA ALA A 25 25.786 16.340 21.852 1.00 0.00 H new ATOM 0 HB1 ALA A 25 27.058 16.992 23.842 1.00 0.00 H new ATOM 0 HB2 ALA A 25 25.863 15.720 24.190 1.00 0.00 H new ATOM 0 HB3 ALA A 25 27.588 15.306 24.052 1.00 0.00 H new ATOM 339 N CYS A 26 28.005 17.300 21.023 1.00 0.00 N ATOM 340 CA CYS A 26 29.106 17.784 20.249 1.00 0.00 C ATOM 341 C CYS A 26 30.445 17.763 20.904 1.00 0.00 C ATOM 342 O CYS A 26 30.704 18.491 21.861 1.00 0.00 O ATOM 343 CB CYS A 26 28.813 19.229 19.810 1.00 0.00 C ATOM 344 SG CYS A 26 27.201 19.403 18.994 1.00 0.00 S ATOM 0 H CYS A 26 27.302 18.015 21.211 1.00 0.00 H new ATOM 0 HA CYS A 26 29.180 17.083 19.418 1.00 0.00 H new ATOM 0 HB2 CYS A 26 28.846 19.883 20.682 1.00 0.00 H new ATOM 0 HB3 CYS A 26 29.597 19.564 19.131 1.00 0.00 H new ATOM 349 N ASP A 27 31.351 16.936 20.353 1.00 0.00 N ATOM 350 CA ASP A 27 32.686 16.685 20.798 1.00 0.00 C ATOM 351 C ASP A 27 33.615 17.702 20.230 1.00 0.00 C ATOM 352 O ASP A 27 34.315 17.544 19.230 1.00 0.00 O ATOM 353 CB ASP A 27 33.100 15.242 20.460 1.00 0.00 C ATOM 354 CG ASP A 27 33.934 14.590 21.554 1.00 0.00 C ATOM 355 OD1 ASP A 27 33.468 14.536 22.724 1.00 0.00 O ATOM 356 OD2 ASP A 27 35.044 14.083 21.242 1.00 0.00 O ATOM 0 H ASP A 27 31.126 16.394 19.519 1.00 0.00 H new ATOM 0 HA ASP A 27 32.735 16.780 21.883 1.00 0.00 H new ATOM 0 HB2 ASP A 27 32.205 14.644 20.288 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.667 15.241 19.529 1.00 0.00 H new ATOM 361 N CYS A 28 33.611 18.859 20.916 1.00 0.00 N ATOM 362 CA CYS A 28 34.573 19.911 20.799 1.00 0.00 C ATOM 363 C CYS A 28 35.877 19.502 21.392 1.00 0.00 C ATOM 364 O CYS A 28 36.938 19.908 20.919 1.00 0.00 O ATOM 365 CB CYS A 28 34.134 21.211 21.494 1.00 0.00 C ATOM 366 SG CYS A 28 32.620 21.887 20.752 1.00 0.00 S ATOM 0 H CYS A 28 32.885 19.073 21.600 1.00 0.00 H new ATOM 0 HA CYS A 28 34.668 20.100 19.730 1.00 0.00 H new ATOM 0 HB2 CYS A 28 33.966 21.019 22.554 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.934 21.948 21.426 1.00 0.00 H new ATOM 371 N SER A 29 35.781 18.668 22.443 1.00 0.00 N ATOM 372 CA SER A 29 36.787 17.961 23.173 1.00 0.00 C ATOM 373 C SER A 29 38.070 17.649 22.416 1.00 0.00 C ATOM 374 O SER A 29 39.155 18.168 22.790 1.00 0.00 O ATOM 375 CB SER A 29 36.168 16.645 23.672 1.00 0.00 C ATOM 376 OG SER A 29 37.002 15.877 24.527 1.00 0.00 O ATOM 377 OXT SER A 29 38.019 16.879 21.421 1.00 0.00 O ATOM 0 H SER A 29 34.861 18.464 22.832 1.00 0.00 H new ATOM 0 HA SER A 29 37.097 18.628 23.978 1.00 0.00 H new ATOM 0 HB2 SER A 29 35.243 16.874 24.201 1.00 0.00 H new ATOM 0 HB3 SER A 29 35.900 16.037 22.808 1.00 0.00 H new ATOM 0 HG SER A 29 36.531 15.061 24.797 1.00 0.00 H new TER 383 SER A 29