USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 146 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 GLY N :NH3+ -146:sc= 0.0181 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 40:sc= 0.414 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0859 USER MOD Single : A 24 SER OG : rot -4:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.165 -5.013 10.533 1.00 73.41 N ATOM 2 CA GLY A 1 1.260 -4.157 11.007 1.00 41.32 C ATOM 3 C GLY A 1 1.278 -2.826 10.271 1.00 2.23 C ATOM 4 O GLY A 1 0.221 -2.274 9.940 1.00 34.24 O ATOM 0 H1 GLY A 1 -0.200 -5.580 11.325 1.00 73.41 H new ATOM 0 H2 GLY A 1 -0.599 -4.420 10.150 1.00 73.41 H new ATOM 0 H3 GLY A 1 0.518 -5.647 9.788 1.00 73.41 H new ATOM 0 HA2 GLY A 1 1.151 -3.982 12.077 1.00 41.32 H new ATOM 0 HA3 GLY A 1 2.212 -4.668 10.863 1.00 41.32 H new ATOM 8 N SER A 2 2.479 -2.306 9.991 1.00 42.44 N ATOM 9 CA SER A 2 2.678 -1.033 9.285 1.00 53.12 C ATOM 10 C SER A 2 3.946 -0.999 8.417 1.00 22.33 C ATOM 11 O SER A 2 4.098 -0.076 7.611 1.00 73.12 O ATOM 12 CB SER A 2 2.787 0.111 10.302 1.00 75.32 C ATOM 13 OG SER A 2 1.694 0.141 11.205 1.00 54.34 O ATOM 0 H SER A 2 3.353 -2.763 10.252 1.00 42.44 H new ATOM 0 HA SER A 2 1.815 -0.921 8.629 1.00 53.12 H new ATOM 0 HB2 SER A 2 3.715 0.006 10.864 1.00 75.32 H new ATOM 0 HB3 SER A 2 2.841 1.061 9.771 1.00 75.32 H new ATOM 0 HG SER A 2 1.809 0.884 11.833 1.00 54.34 H new ATOM 19 N GLY A 3 4.836 -1.985 8.547 1.00 14.21 N ATOM 20 CA GLY A 3 6.095 -2.086 7.833 1.00 2.43 C ATOM 21 C GLY A 3 5.963 -2.614 6.412 1.00 53.44 C ATOM 22 O GLY A 3 6.417 -3.715 6.114 1.00 13.11 O ATOM 0 H GLY A 3 4.685 -2.767 9.184 1.00 14.21 H new ATOM 0 HA2 GLY A 3 6.562 -1.102 7.801 1.00 2.43 H new ATOM 0 HA3 GLY A 3 6.765 -2.740 8.391 1.00 2.43 H new ATOM 26 N CYS A 4 5.297 -1.872 5.535 1.00 35.20 N ATOM 27 CA CYS A 4 5.151 -2.270 4.141 1.00 73.50 C ATOM 28 C CYS A 4 6.469 -2.038 3.419 1.00 4.22 C ATOM 29 O CYS A 4 7.379 -1.364 3.898 1.00 65.31 O ATOM 30 CB CYS A 4 4.061 -1.434 3.497 1.00 14.40 C ATOM 31 SG CYS A 4 3.410 -2.118 1.972 1.00 2.14 S ATOM 0 H CYS A 4 4.847 -0.986 5.767 1.00 35.20 H new ATOM 0 HA CYS A 4 4.883 -3.325 4.079 1.00 73.50 H new ATOM 0 HB2 CYS A 4 3.243 -1.316 4.207 1.00 14.40 H new ATOM 0 HB3 CYS A 4 4.455 -0.438 3.296 1.00 14.40 H new ATOM 36 N ASP A 5 6.487 -2.493 2.187 1.00 42.54 N ATOM 37 CA ASP A 5 7.568 -2.444 1.245 1.00 62.34 C ATOM 38 C ASP A 5 6.996 -2.085 -0.123 1.00 32.15 C ATOM 39 O ASP A 5 5.776 -1.999 -0.344 1.00 1.34 O ATOM 40 CB ASP A 5 8.218 -3.844 1.208 1.00 22.11 C ATOM 41 CG ASP A 5 7.223 -4.999 0.988 1.00 1.31 C ATOM 42 OD1 ASP A 5 6.042 -4.764 0.643 1.00 0.23 O ATOM 43 OD2 ASP A 5 7.590 -6.171 1.217 1.00 33.15 O ATOM 0 H ASP A 5 5.666 -2.948 1.788 1.00 42.54 H new ATOM 0 HA ASP A 5 8.314 -1.700 1.524 1.00 62.34 H new ATOM 0 HB2 ASP A 5 8.963 -3.865 0.412 1.00 22.11 H new ATOM 0 HB3 ASP A 5 8.748 -4.010 2.146 1.00 22.11 H new ATOM 48 N ASP A 6 7.916 -1.826 -1.034 1.00 61.33 N ATOM 49 CA ASP A 6 7.700 -1.509 -2.439 1.00 14.42 C ATOM 50 C ASP A 6 7.324 -2.819 -3.137 1.00 22.03 C ATOM 51 O ASP A 6 6.559 -2.815 -4.101 1.00 13.20 O ATOM 52 CB ASP A 6 8.972 -0.915 -3.051 1.00 72.32 C ATOM 53 CG ASP A 6 10.108 -1.931 -3.023 1.00 12.34 C ATOM 54 OD1 ASP A 6 10.557 -2.273 -1.901 1.00 33.22 O ATOM 55 OD2 ASP A 6 10.477 -2.437 -4.099 1.00 35.13 O ATOM 0 H ASP A 6 8.908 -1.831 -0.796 1.00 61.33 H new ATOM 0 HA ASP A 6 6.908 -0.769 -2.557 1.00 14.42 H new ATOM 0 HB2 ASP A 6 8.778 -0.607 -4.078 1.00 72.32 H new ATOM 0 HB3 ASP A 6 9.263 -0.021 -2.500 1.00 72.32 H new ATOM 60 N LYS A 7 7.772 -3.967 -2.599 1.00 54.41 N ATOM 61 CA LYS A 7 7.460 -5.292 -3.127 1.00 4.21 C ATOM 62 C LYS A 7 5.942 -5.479 -3.107 1.00 54.34 C ATOM 63 O LYS A 7 5.408 -6.193 -3.955 1.00 44.35 O ATOM 64 CB LYS A 7 8.135 -6.396 -2.292 1.00 64.22 C ATOM 65 CG LYS A 7 9.673 -6.402 -2.310 1.00 40.24 C ATOM 66 CD LYS A 7 10.222 -7.008 -3.607 1.00 24.02 C ATOM 67 CE LYS A 7 11.748 -6.902 -3.683 1.00 64.13 C ATOM 68 NZ LYS A 7 12.485 -7.917 -2.895 1.00 3.35 N ATOM 0 H LYS A 7 8.370 -3.993 -1.773 1.00 54.41 H new ATOM 0 HA LYS A 7 7.838 -5.368 -4.146 1.00 4.21 H new ATOM 0 HB2 LYS A 7 7.803 -6.298 -1.258 1.00 64.22 H new ATOM 0 HB3 LYS A 7 7.782 -7.363 -2.650 1.00 64.22 H new ATOM 0 HG2 LYS A 7 10.042 -5.382 -2.200 1.00 40.24 H new ATOM 0 HG3 LYS A 7 10.045 -6.970 -1.457 1.00 40.24 H new ATOM 0 HD2 LYS A 7 9.927 -8.055 -3.672 1.00 24.02 H new ATOM 0 HD3 LYS A 7 9.779 -6.498 -4.462 1.00 24.02 H new ATOM 0 HE2 LYS A 7 12.051 -6.983 -4.727 1.00 64.13 H new ATOM 0 HE3 LYS A 7 12.046 -5.911 -3.341 1.00 64.13 H new ATOM 0 HZ1 LYS A 7 13.508 -7.767 -3.007 1.00 3.35 H new ATOM 0 HZ2 LYS A 7 12.230 -7.829 -1.891 1.00 3.35 H new ATOM 0 HZ3 LYS A 7 12.235 -8.868 -3.234 1.00 3.35 H new ATOM 82 N CYS A 8 5.212 -4.827 -2.195 1.00 21.31 N ATOM 83 CA CYS A 8 3.772 -4.944 -2.131 1.00 35.31 C ATOM 84 C CYS A 8 3.058 -4.030 -3.136 1.00 61.02 C ATOM 85 O CYS A 8 1.830 -4.059 -3.200 1.00 5.43 O ATOM 86 CB CYS A 8 3.417 -4.587 -0.698 1.00 11.14 C ATOM 87 SG CYS A 8 1.703 -4.272 -0.281 1.00 4.14 S ATOM 0 H CYS A 8 5.612 -4.209 -1.489 1.00 21.31 H new ATOM 0 HA CYS A 8 3.445 -5.948 -2.400 1.00 35.31 H new ATOM 0 HB2 CYS A 8 3.767 -5.399 -0.060 1.00 11.14 H new ATOM 0 HB3 CYS A 8 3.990 -3.700 -0.428 1.00 11.14 H new ATOM 92 N GLY A 9 3.755 -3.194 -3.904 1.00 52.43 N ATOM 93 CA GLY A 9 3.117 -2.292 -4.846 1.00 73.41 C ATOM 94 C GLY A 9 2.649 -1.090 -4.040 1.00 25.23 C ATOM 95 O GLY A 9 1.446 -0.867 -3.843 1.00 32.31 O ATOM 0 H GLY A 9 4.773 -3.127 -3.887 1.00 52.43 H new ATOM 0 HA2 GLY A 9 3.815 -1.988 -5.626 1.00 73.41 H new ATOM 0 HA3 GLY A 9 2.277 -2.778 -5.341 1.00 73.41 H new ATOM 99 N CYS A 10 3.603 -0.424 -3.390 1.00 10.10 N ATOM 100 CA CYS A 10 3.364 0.772 -2.594 1.00 4.11 C ATOM 101 C CYS A 10 4.555 1.717 -2.663 1.00 52.35 C ATOM 102 O CYS A 10 5.687 1.255 -2.546 1.00 14.22 O ATOM 103 CB CYS A 10 3.230 0.438 -1.103 1.00 44.44 C ATOM 104 SG CYS A 10 1.823 -0.525 -0.540 1.00 55.25 S ATOM 0 H CYS A 10 4.582 -0.709 -3.405 1.00 10.10 H new ATOM 0 HA CYS A 10 2.453 1.215 -2.997 1.00 4.11 H new ATOM 0 HB2 CYS A 10 4.132 -0.096 -0.805 1.00 44.44 H new ATOM 0 HB3 CYS A 10 3.222 1.381 -0.556 1.00 44.44 H new ATOM 109 N ALA A 11 4.292 3.027 -2.742 1.00 44.25 N ATOM 110 CA ALA A 11 5.371 4.012 -2.745 1.00 52.32 C ATOM 111 C ALA A 11 6.025 3.969 -1.354 1.00 40.35 C ATOM 112 O ALA A 11 5.507 3.302 -0.442 1.00 22.43 O ATOM 113 CB ALA A 11 4.846 5.411 -3.108 1.00 73.44 C ATOM 0 H ALA A 11 3.354 3.422 -2.804 1.00 44.25 H new ATOM 0 HA ALA A 11 6.114 3.776 -3.507 1.00 52.32 H new ATOM 0 HB1 ALA A 11 5.672 6.122 -3.102 1.00 73.44 H new ATOM 0 HB2 ALA A 11 4.397 5.385 -4.101 1.00 73.44 H new ATOM 0 HB3 ALA A 11 4.097 5.719 -2.379 1.00 73.44 H new ATOM 119 N VAL A 12 7.135 4.674 -1.172 1.00 73.15 N ATOM 120 CA VAL A 12 7.857 4.700 0.091 1.00 64.34 C ATOM 121 C VAL A 12 7.888 6.148 0.589 1.00 75.43 C ATOM 122 O VAL A 12 8.628 6.942 0.007 1.00 24.41 O ATOM 123 CB VAL A 12 9.253 4.069 -0.110 1.00 13.22 C ATOM 124 CG1 VAL A 12 10.069 4.073 1.187 1.00 32.40 C ATOM 125 CG2 VAL A 12 9.116 2.614 -0.599 1.00 30.31 C ATOM 0 H VAL A 12 7.561 5.246 -1.901 1.00 73.15 H new ATOM 0 HA VAL A 12 7.367 4.105 0.862 1.00 64.34 H new ATOM 0 HB VAL A 12 9.773 4.672 -0.855 1.00 13.22 H new ATOM 0 HG11 VAL A 12 11.044 3.621 1.005 1.00 32.40 H new ATOM 0 HG12 VAL A 12 10.203 5.099 1.530 1.00 32.40 H new ATOM 0 HG13 VAL A 12 9.541 3.502 1.951 1.00 32.40 H new ATOM 0 HG21 VAL A 12 10.107 2.182 -0.737 1.00 30.31 H new ATOM 0 HG22 VAL A 12 8.566 2.032 0.140 1.00 30.31 H new ATOM 0 HG23 VAL A 12 8.578 2.598 -1.547 1.00 30.31 H new ATOM 135 N PRO A 13 7.115 6.515 1.632 1.00 25.14 N ATOM 136 CA PRO A 13 6.172 5.684 2.383 1.00 2.14 C ATOM 137 C PRO A 13 4.864 5.461 1.594 1.00 10.21 C ATOM 138 O PRO A 13 4.674 6.013 0.508 1.00 51.21 O ATOM 139 CB PRO A 13 5.941 6.450 3.688 1.00 3.44 C ATOM 140 CG PRO A 13 6.085 7.908 3.271 1.00 14.10 C ATOM 141 CD PRO A 13 7.113 7.877 2.144 1.00 15.13 C ATOM 0 HA PRO A 13 6.557 4.681 2.569 1.00 2.14 H new ATOM 0 HB2 PRO A 13 4.954 6.247 4.104 1.00 3.44 H new ATOM 0 HB3 PRO A 13 6.671 6.176 4.450 1.00 3.44 H new ATOM 0 HG2 PRO A 13 5.135 8.321 2.932 1.00 14.10 H new ATOM 0 HG3 PRO A 13 6.423 8.528 4.101 1.00 14.10 H new ATOM 0 HD2 PRO A 13 6.852 8.587 1.359 1.00 15.13 H new ATOM 0 HD3 PRO A 13 8.101 8.156 2.511 1.00 15.13 H new ATOM 149 N CYS A 14 3.956 4.623 2.111 1.00 74.22 N ATOM 150 CA CYS A 14 2.666 4.309 1.479 1.00 71.04 C ATOM 151 C CYS A 14 1.921 5.616 1.189 1.00 31.21 C ATOM 152 O CYS A 14 1.692 6.376 2.126 1.00 31.44 O ATOM 153 CB CYS A 14 1.796 3.443 2.415 1.00 64.23 C ATOM 154 SG CYS A 14 0.431 2.390 1.786 1.00 63.20 S ATOM 0 H CYS A 14 4.099 4.135 2.995 1.00 74.22 H new ATOM 0 HA CYS A 14 2.854 3.759 0.557 1.00 71.04 H new ATOM 0 HB2 CYS A 14 2.476 2.784 2.955 1.00 64.23 H new ATOM 0 HB3 CYS A 14 1.357 4.119 3.149 1.00 64.23 H new ATOM 159 N PRO A 15 1.512 5.876 -0.063 1.00 21.43 N ATOM 160 CA PRO A 15 0.793 7.098 -0.372 1.00 14.03 C ATOM 161 C PRO A 15 -0.615 6.981 0.213 1.00 62.35 C ATOM 162 O PRO A 15 -1.137 7.912 0.820 1.00 60.42 O ATOM 163 CB PRO A 15 0.794 7.195 -1.900 1.00 1.41 C ATOM 164 CG PRO A 15 0.972 5.757 -2.390 1.00 42.30 C ATOM 165 CD PRO A 15 1.709 5.057 -1.247 1.00 5.40 C ATOM 0 HA PRO A 15 1.240 7.998 0.051 1.00 14.03 H new ATOM 0 HB2 PRO A 15 -0.138 7.625 -2.268 1.00 1.41 H new ATOM 0 HB3 PRO A 15 1.602 7.835 -2.254 1.00 1.41 H new ATOM 0 HG2 PRO A 15 0.011 5.284 -2.593 1.00 42.30 H new ATOM 0 HG3 PRO A 15 1.547 5.720 -3.315 1.00 42.30 H new ATOM 0 HD2 PRO A 15 1.318 4.051 -1.092 1.00 5.40 H new ATOM 0 HD3 PRO A 15 2.770 4.955 -1.475 1.00 5.40 H new ATOM 173 N GLY A 16 -1.213 5.796 0.087 1.00 2.23 N ATOM 174 CA GLY A 16 -2.545 5.474 0.555 1.00 40.34 C ATOM 175 C GLY A 16 -3.498 5.430 -0.631 1.00 71.44 C ATOM 176 O GLY A 16 -4.148 4.405 -0.832 1.00 54.32 O ATOM 0 H GLY A 16 -0.755 5.005 -0.365 1.00 2.23 H new ATOM 0 HA2 GLY A 16 -2.540 4.512 1.068 1.00 40.34 H new ATOM 0 HA3 GLY A 16 -2.879 6.219 1.277 1.00 40.34 H new ATOM 180 N GLY A 17 -3.548 6.498 -1.425 1.00 52.04 N ATOM 181 CA GLY A 17 -4.387 6.607 -2.606 1.00 21.42 C ATOM 182 C GLY A 17 -3.705 5.960 -3.796 1.00 72.15 C ATOM 183 O GLY A 17 -2.966 4.984 -3.616 1.00 63.10 O ATOM 0 H GLY A 17 -2.988 7.333 -1.255 1.00 52.04 H new ATOM 0 HA2 GLY A 17 -5.348 6.127 -2.423 1.00 21.42 H new ATOM 0 HA3 GLY A 17 -4.591 7.656 -2.821 1.00 21.42 H new ATOM 187 N THR A 18 -3.954 6.527 -4.985 1.00 41.52 N ATOM 188 CA THR A 18 -3.445 6.101 -6.281 1.00 63.42 C ATOM 189 C THR A 18 -1.992 5.639 -6.155 1.00 1.03 C ATOM 190 O THR A 18 -1.074 6.465 -6.097 1.00 51.14 O ATOM 191 CB THR A 18 -3.663 7.184 -7.362 1.00 64.43 C ATOM 192 OG1 THR A 18 -2.924 8.368 -7.119 1.00 31.55 O ATOM 193 CG2 THR A 18 -5.120 7.616 -7.506 1.00 13.22 C ATOM 0 H THR A 18 -4.555 7.347 -5.064 1.00 41.52 H new ATOM 0 HA THR A 18 -4.018 5.239 -6.622 1.00 63.42 H new ATOM 0 HB THR A 18 -3.321 6.693 -8.273 1.00 64.43 H new ATOM 0 HG1 THR A 18 -2.031 8.134 -6.789 1.00 31.55 H new ATOM 0 HG21 THR A 18 -5.199 8.378 -8.282 1.00 13.22 H new ATOM 0 HG22 THR A 18 -5.729 6.755 -7.780 1.00 13.22 H new ATOM 0 HG23 THR A 18 -5.474 8.025 -6.559 1.00 13.22 H new ATOM 201 N GLY A 19 -1.788 4.326 -6.111 1.00 34.24 N ATOM 202 CA GLY A 19 -0.487 3.698 -5.971 1.00 22.25 C ATOM 203 C GLY A 19 -0.462 2.699 -4.820 1.00 14.45 C ATOM 204 O GLY A 19 0.590 2.113 -4.560 1.00 62.41 O ATOM 0 H GLY A 19 -2.551 3.652 -6.174 1.00 34.24 H new ATOM 0 HA2 GLY A 19 -0.227 3.190 -6.899 1.00 22.25 H new ATOM 0 HA3 GLY A 19 0.270 4.464 -5.804 1.00 22.25 H new ATOM 208 N CYS A 20 -1.575 2.472 -4.104 1.00 12.11 N ATOM 209 CA CYS A 20 -1.582 1.512 -3.014 1.00 23.44 C ATOM 210 C CYS A 20 -2.363 0.222 -3.275 1.00 43.10 C ATOM 211 O CYS A 20 -3.550 0.120 -2.960 1.00 61.35 O ATOM 212 CB CYS A 20 -2.077 2.131 -1.719 1.00 25.11 C ATOM 213 SG CYS A 20 -1.761 0.993 -0.355 1.00 44.10 S ATOM 0 H CYS A 20 -2.467 2.940 -4.266 1.00 12.11 H new ATOM 0 HA CYS A 20 -0.533 1.227 -2.928 1.00 23.44 H new ATOM 0 HB2 CYS A 20 -1.572 3.080 -1.540 1.00 25.11 H new ATOM 0 HB3 CYS A 20 -3.143 2.345 -1.789 1.00 25.11 H new ATOM 218 N ARG A 21 -1.676 -0.831 -3.718 1.00 30.05 N ATOM 219 CA ARG A 21 -2.299 -2.148 -3.943 1.00 51.24 C ATOM 220 C ARG A 21 -2.399 -2.909 -2.593 1.00 64.30 C ATOM 221 O ARG A 21 -2.007 -4.072 -2.482 1.00 21.22 O ATOM 222 CB ARG A 21 -1.507 -2.931 -5.012 1.00 1.20 C ATOM 223 CG ARG A 21 -1.521 -2.294 -6.416 1.00 23.31 C ATOM 224 CD ARG A 21 -2.869 -2.405 -7.148 1.00 61.22 C ATOM 225 NE ARG A 21 -3.229 -3.800 -7.471 1.00 30.11 N ATOM 226 CZ ARG A 21 -2.858 -4.497 -8.555 1.00 34.05 C ATOM 227 NH1 ARG A 21 -2.016 -3.987 -9.444 1.00 43.23 N ATOM 228 NH2 ARG A 21 -3.331 -5.722 -8.726 1.00 33.43 N ATOM 0 H ARG A 21 -0.679 -0.803 -3.931 1.00 30.05 H new ATOM 0 HA ARG A 21 -3.312 -2.027 -4.326 1.00 51.24 H new ATOM 0 HB2 ARG A 21 -0.473 -3.027 -4.681 1.00 1.20 H new ATOM 0 HB3 ARG A 21 -1.915 -3.940 -5.081 1.00 1.20 H new ATOM 0 HG2 ARG A 21 -1.255 -1.241 -6.327 1.00 23.31 H new ATOM 0 HG3 ARG A 21 -0.750 -2.767 -7.025 1.00 23.31 H new ATOM 0 HD2 ARG A 21 -3.651 -1.966 -6.529 1.00 61.22 H new ATOM 0 HD3 ARG A 21 -2.827 -1.823 -8.068 1.00 61.22 H new ATOM 0 HE ARG A 21 -3.823 -4.285 -6.798 1.00 30.11 H new ATOM 0 HH11 ARG A 21 -1.639 -3.049 -9.309 1.00 43.23 H new ATOM 0 HH12 ARG A 21 -1.746 -4.533 -10.262 1.00 43.23 H new ATOM 0 HH21 ARG A 21 -3.968 -6.123 -8.038 1.00 33.43 H new ATOM 0 HH22 ARG A 21 -3.058 -6.264 -9.546 1.00 33.43 H new ATOM 242 N CYS A 22 -2.691 -2.202 -1.489 1.00 23.44 N ATOM 243 CA CYS A 22 -2.845 -2.733 -0.141 1.00 63.44 C ATOM 244 C CYS A 22 -3.917 -1.981 0.625 1.00 11.33 C ATOM 245 O CYS A 22 -3.667 -1.512 1.732 1.00 44.34 O ATOM 246 CB CYS A 22 -1.517 -2.881 0.610 1.00 21.42 C ATOM 247 SG CYS A 22 -0.622 -1.565 1.548 1.00 33.23 S ATOM 0 H CYS A 22 -2.832 -1.192 -1.524 1.00 23.44 H new ATOM 0 HA CYS A 22 -3.202 -3.759 -0.235 1.00 63.44 H new ATOM 0 HB2 CYS A 22 -1.676 -3.689 1.324 1.00 21.42 H new ATOM 0 HB3 CYS A 22 -0.804 -3.245 -0.130 1.00 21.42 H new ATOM 252 N THR A 23 -5.031 -1.712 -0.045 1.00 24.44 N ATOM 253 CA THR A 23 -6.162 -1.038 0.559 1.00 3.24 C ATOM 254 C THR A 23 -6.995 -2.120 1.281 1.00 64.50 C ATOM 255 O THR A 23 -6.546 -3.252 1.478 1.00 33.24 O ATOM 256 CB THR A 23 -6.886 -0.205 -0.522 1.00 63.21 C ATOM 257 OG1 THR A 23 -8.014 0.449 0.014 1.00 32.44 O ATOM 258 CG2 THR A 23 -7.305 -0.995 -1.766 1.00 70.42 C ATOM 0 H THR A 23 -5.171 -1.958 -1.025 1.00 24.44 H new ATOM 0 HA THR A 23 -5.896 -0.304 1.320 1.00 3.24 H new ATOM 0 HB THR A 23 -6.143 0.521 -0.851 1.00 63.21 H new ATOM 0 HG1 THR A 23 -8.454 0.971 -0.689 1.00 32.44 H new ATOM 0 HG21 THR A 23 -7.805 -0.329 -2.469 1.00 70.42 H new ATOM 0 HG22 THR A 23 -6.422 -1.424 -2.239 1.00 70.42 H new ATOM 0 HG23 THR A 23 -7.987 -1.795 -1.477 1.00 70.42 H new ATOM 266 N SER A 24 -8.165 -1.775 1.798 1.00 61.50 N ATOM 267 CA SER A 24 -9.118 -2.629 2.495 1.00 13.12 C ATOM 268 C SER A 24 -10.481 -1.937 2.362 1.00 62.02 C ATOM 269 O SER A 24 -10.573 -0.906 1.684 1.00 4.25 O ATOM 270 CB SER A 24 -8.671 -2.842 3.950 1.00 21.24 C ATOM 271 OG SER A 24 -7.465 -3.600 3.951 1.00 3.24 O ATOM 0 H SER A 24 -8.500 -0.814 1.736 1.00 61.50 H new ATOM 0 HA SER A 24 -9.181 -3.631 2.070 1.00 13.12 H new ATOM 0 HB2 SER A 24 -8.514 -1.882 4.442 1.00 21.24 H new ATOM 0 HB3 SER A 24 -9.446 -3.364 4.511 1.00 21.24 H new ATOM 0 HG SER A 24 -7.243 -3.863 3.033 1.00 3.24 H new ATOM 277 N ALA A 25 -11.533 -2.510 2.936 1.00 73.42 N ATOM 278 CA ALA A 25 -12.874 -1.959 2.889 1.00 72.24 C ATOM 279 C ALA A 25 -13.532 -2.146 4.246 1.00 72.11 C ATOM 280 O ALA A 25 -13.126 -3.022 5.016 1.00 53.34 O ATOM 281 CB ALA A 25 -13.679 -2.690 1.804 1.00 2.15 C ATOM 0 H ALA A 25 -11.472 -3.386 3.455 1.00 73.42 H new ATOM 0 HA ALA A 25 -12.839 -0.896 2.651 1.00 72.24 H new ATOM 0 HB1 ALA A 25 -14.689 -2.281 1.763 1.00 2.15 H new ATOM 0 HB2 ALA A 25 -13.193 -2.555 0.838 1.00 2.15 H new ATOM 0 HB3 ALA A 25 -13.727 -3.753 2.041 1.00 2.15 H new ATOM 287 N ARG A 26 -14.608 -1.390 4.462 1.00 75.52 N ATOM 288 CA ARG A 26 -15.419 -1.396 5.672 1.00 65.23 C ATOM 289 C ARG A 26 -14.534 -1.292 6.901 1.00 11.51 C ATOM 290 O ARG A 26 -14.757 -2.030 7.882 1.00 22.41 O ATOM 291 CB ARG A 26 -16.379 -2.600 5.667 1.00 21.45 C ATOM 292 CG ARG A 26 -17.110 -2.745 4.323 1.00 21.11 C ATOM 293 CD ARG A 26 -18.246 -3.765 4.372 1.00 50.43 C ATOM 294 NE ARG A 26 -19.392 -3.274 5.143 1.00 12.40 N ATOM 295 CZ ARG A 26 -20.349 -2.449 4.708 1.00 43.11 C ATOM 296 NH1 ARG A 26 -20.264 -1.851 3.521 1.00 53.22 N ATOM 297 NH2 ARG A 26 -21.391 -2.227 5.496 1.00 40.33 N ATOM 0 H ARG A 26 -14.951 -0.728 3.765 1.00 75.52 H new ATOM 0 HA ARG A 26 -16.060 -0.515 5.702 1.00 65.23 H new ATOM 0 HB2 ARG A 26 -15.819 -3.512 5.876 1.00 21.45 H new ATOM 0 HB3 ARG A 26 -17.110 -2.485 6.467 1.00 21.45 H new ATOM 0 HG2 ARG A 26 -17.511 -1.776 4.027 1.00 21.11 H new ATOM 0 HG3 ARG A 26 -16.395 -3.042 3.556 1.00 21.11 H new ATOM 0 HD2 ARG A 26 -18.566 -4.000 3.357 1.00 50.43 H new ATOM 0 HD3 ARG A 26 -17.882 -4.692 4.814 1.00 50.43 H new ATOM 0 HE ARG A 26 -19.466 -3.594 6.109 1.00 12.40 H new ATOM 0 HH11 ARG A 26 -19.456 -2.019 2.922 1.00 53.22 H new ATOM 0 HH12 ARG A 26 -21.007 -1.225 3.211 1.00 53.22 H new ATOM 0 HH21 ARG A 26 -21.447 -2.681 6.408 1.00 40.33 H new ATOM 0 HH22 ARG A 26 -22.137 -1.602 5.191 1.00 40.33 H new TER 311 ARG A 26 HETATM 312 ZN ZN A 100 0.231 0.320 0.907 1.00 22.33 ZN HETATM 313 ZN ZN A 120 1.427 -2.317 1.128 1.00 55.21 ZN