USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 160 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 4 SER OG : rot -36:sc= 0.771 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -70:sc= 0.909 USER MOD Single : A 20 LYS NZ :NH3+ 167:sc= 0.737 (180deg=0.531) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.882 -3.293 -9.870 1.00 11.60 N ATOM 2 CA GLU A 1 -9.384 -1.933 -10.181 1.00 11.12 C ATOM 3 C GLU A 1 -8.818 -0.918 -9.194 1.00 10.17 C ATOM 4 O GLU A 1 -8.221 0.085 -9.587 1.00 9.99 O ATOM 5 CB GLU A 1 -10.913 -1.918 -10.131 1.00 11.49 C ATOM 6 CG GLU A 1 -11.526 -0.582 -10.514 1.00 12.20 C ATOM 7 CD GLU A 1 -13.041 -0.618 -10.514 1.00 12.80 C ATOM 8 OE1 GLU A 1 -13.640 -0.588 -9.420 1.00 13.17 O ATOM 9 OE2 GLU A 1 -13.639 -0.681 -11.610 1.00 13.04 O ATOM 0 H1 GLU A 1 -9.277 -3.973 -10.551 1.00 11.60 H new ATOM 0 H2 GLU A 1 -7.844 -3.303 -9.933 1.00 11.60 H new ATOM 0 H3 GLU A 1 -9.173 -3.559 -8.908 1.00 11.60 H new ATOM 0 HA GLU A 1 -9.057 -1.660 -11.185 1.00 11.12 H new ATOM 0 HB2 GLU A 1 -11.297 -2.688 -10.800 1.00 11.49 H new ATOM 0 HB3 GLU A 1 -11.237 -2.180 -9.124 1.00 11.49 H new ATOM 0 HG2 GLU A 1 -11.184 0.184 -9.818 1.00 12.20 H new ATOM 0 HG3 GLU A 1 -11.172 -0.294 -11.504 1.00 12.20 H new ATOM 18 N ASN A 2 -9.001 -1.185 -7.909 1.00 9.79 N ATOM 19 CA ASN A 2 -8.483 -0.305 -6.873 1.00 9.09 C ATOM 20 C ASN A 2 -7.200 -0.885 -6.286 1.00 8.28 C ATOM 21 O ASN A 2 -7.234 -1.843 -5.515 1.00 8.23 O ATOM 22 CB ASN A 2 -9.532 -0.085 -5.774 1.00 9.48 C ATOM 23 CG ASN A 2 -9.029 0.802 -4.649 1.00 9.96 C ATOM 24 OD1 ASN A 2 -8.504 0.315 -3.647 1.00 10.30 O ATOM 25 ND2 ASN A 2 -9.188 2.109 -4.795 1.00 10.22 N ATOM 0 H ASN A 2 -9.503 -2.002 -7.560 1.00 9.79 H new ATOM 0 HA ASN A 2 -8.255 0.663 -7.320 1.00 9.09 H new ATOM 0 HB2 ASN A 2 -10.423 0.363 -6.213 1.00 9.48 H new ATOM 0 HB3 ASN A 2 -9.830 -1.050 -5.364 1.00 9.48 H new ATOM 0 HD21 ASN A 2 -8.871 2.746 -4.064 1.00 10.22 H new ATOM 0 HD22 ASN A 2 -9.627 2.478 -5.638 1.00 10.22 H new ATOM 32 N PHE A 3 -6.070 -0.316 -6.674 1.00 7.89 N ATOM 33 CA PHE A 3 -4.777 -0.801 -6.220 1.00 7.36 C ATOM 34 C PHE A 3 -4.275 0.022 -5.039 1.00 6.81 C ATOM 35 O PHE A 3 -3.511 -0.463 -4.207 1.00 6.66 O ATOM 36 CB PHE A 3 -3.773 -0.749 -7.374 1.00 7.75 C ATOM 37 CG PHE A 3 -2.411 -1.270 -7.015 1.00 7.91 C ATOM 38 CD1 PHE A 3 -2.194 -2.631 -6.878 1.00 8.28 C ATOM 39 CD2 PHE A 3 -1.344 -0.403 -6.826 1.00 8.01 C ATOM 40 CE1 PHE A 3 -0.942 -3.118 -6.553 1.00 8.77 C ATOM 41 CE2 PHE A 3 -0.090 -0.885 -6.501 1.00 8.52 C ATOM 42 CZ PHE A 3 0.110 -2.245 -6.367 1.00 8.91 C ATOM 0 H PHE A 3 -6.022 0.485 -7.304 1.00 7.89 H new ATOM 0 HA PHE A 3 -4.886 -1.834 -5.888 1.00 7.36 H new ATOM 0 HB2 PHE A 3 -4.165 -1.328 -8.211 1.00 7.75 H new ATOM 0 HB3 PHE A 3 -3.679 0.282 -7.716 1.00 7.75 H new ATOM 0 HD1 PHE A 3 -3.013 -3.320 -7.027 1.00 8.28 H new ATOM 0 HD2 PHE A 3 -1.495 0.661 -6.934 1.00 8.01 H new ATOM 0 HE1 PHE A 3 -0.787 -4.181 -6.445 1.00 8.77 H new ATOM 0 HE2 PHE A 3 0.731 -0.200 -6.352 1.00 8.52 H new ATOM 0 HZ PHE A 3 1.090 -2.625 -6.117 1.00 8.91 H new ATOM 52 N SER A 4 -4.736 1.262 -4.950 1.00 6.81 N ATOM 53 CA SER A 4 -4.267 2.183 -3.924 1.00 6.63 C ATOM 54 C SER A 4 -4.982 1.948 -2.587 1.00 5.79 C ATOM 55 O SER A 4 -4.891 2.765 -1.673 1.00 6.10 O ATOM 56 CB SER A 4 -4.471 3.628 -4.392 1.00 7.34 C ATOM 57 OG SER A 4 -3.922 4.553 -3.466 1.00 7.79 O ATOM 0 H SER A 4 -5.437 1.654 -5.579 1.00 6.81 H new ATOM 0 HA SER A 4 -3.204 2.002 -3.764 1.00 6.63 H new ATOM 0 HB2 SER A 4 -4.004 3.766 -5.367 1.00 7.34 H new ATOM 0 HB3 SER A 4 -5.536 3.825 -4.518 1.00 7.34 H new ATOM 0 HG SER A 4 -4.053 4.219 -2.554 1.00 7.79 H new ATOM 63 N GLY A 5 -5.677 0.825 -2.468 1.00 5.02 N ATOM 64 CA GLY A 5 -6.378 0.515 -1.238 1.00 4.49 C ATOM 65 C GLY A 5 -5.446 0.022 -0.149 1.00 3.66 C ATOM 66 O GLY A 5 -5.739 0.160 1.042 1.00 3.88 O ATOM 0 H GLY A 5 -5.768 0.123 -3.202 1.00 5.02 H new ATOM 0 HA2 GLY A 5 -6.903 1.404 -0.888 1.00 4.49 H new ATOM 0 HA3 GLY A 5 -7.135 -0.244 -1.436 1.00 4.49 H new ATOM 70 N GLY A 6 -4.311 -0.537 -0.555 1.00 3.16 N ATOM 71 CA GLY A 6 -3.366 -1.082 0.390 1.00 2.80 C ATOM 72 C GLY A 6 -2.170 -1.673 -0.315 1.00 2.11 C ATOM 73 O GLY A 6 -2.047 -1.560 -1.533 1.00 2.32 O ATOM 0 H GLY A 6 -4.031 -0.621 -1.532 1.00 3.16 H new ATOM 0 HA2 GLY A 6 -3.038 -0.299 1.074 1.00 2.80 H new ATOM 0 HA3 GLY A 6 -3.852 -1.849 0.993 1.00 2.80 H new ATOM 77 N CYS A 7 -1.288 -2.299 0.442 1.00 1.51 N ATOM 78 CA CYS A 7 -0.082 -2.872 -0.122 1.00 0.90 C ATOM 79 C CYS A 7 0.205 -4.237 0.497 1.00 0.62 C ATOM 80 O CYS A 7 -0.391 -4.606 1.511 1.00 0.62 O ATOM 81 CB CYS A 7 1.088 -1.912 0.101 1.00 0.59 C ATOM 82 SG CYS A 7 1.875 -1.304 -1.429 1.00 1.06 S ATOM 0 H CYS A 7 -1.385 -2.423 1.450 1.00 1.51 H new ATOM 0 HA CYS A 7 -0.220 -3.018 -1.193 1.00 0.90 H new ATOM 0 HB2 CYS A 7 0.734 -1.057 0.677 1.00 0.59 H new ATOM 0 HB3 CYS A 7 1.842 -2.414 0.707 1.00 0.59 H new ATOM 87 N VAL A 8 1.101 -4.988 -0.128 1.00 0.55 N ATOM 88 CA VAL A 8 1.447 -6.329 0.337 1.00 0.45 C ATOM 89 C VAL A 8 2.310 -6.245 1.603 1.00 0.31 C ATOM 90 O VAL A 8 2.828 -5.181 1.929 1.00 0.30 O ATOM 91 CB VAL A 8 2.201 -7.109 -0.771 1.00 0.65 C ATOM 92 CG1 VAL A 8 2.345 -8.586 -0.426 1.00 0.82 C ATOM 93 CG2 VAL A 8 1.490 -6.946 -2.110 1.00 0.76 C ATOM 0 H VAL A 8 1.605 -4.691 -0.963 1.00 0.55 H new ATOM 0 HA VAL A 8 0.526 -6.862 0.573 1.00 0.45 H new ATOM 0 HB VAL A 8 3.204 -6.689 -0.844 1.00 0.65 H new ATOM 0 HG11 VAL A 8 2.879 -9.097 -1.228 1.00 0.82 H new ATOM 0 HG12 VAL A 8 2.903 -8.690 0.505 1.00 0.82 H new ATOM 0 HG13 VAL A 8 1.357 -9.030 -0.308 1.00 0.82 H new ATOM 0 HG21 VAL A 8 2.030 -7.499 -2.879 1.00 0.76 H new ATOM 0 HG22 VAL A 8 0.474 -7.332 -2.032 1.00 0.76 H new ATOM 0 HG23 VAL A 8 1.457 -5.890 -2.378 1.00 0.76 H new ATOM 103 N ALA A 9 2.457 -7.366 2.311 1.00 0.32 N ATOM 104 CA ALA A 9 3.258 -7.419 3.538 1.00 0.34 C ATOM 105 C ALA A 9 4.704 -6.999 3.281 1.00 0.30 C ATOM 106 O ALA A 9 5.353 -6.420 4.148 1.00 0.36 O ATOM 107 CB ALA A 9 3.211 -8.823 4.127 1.00 0.48 C ATOM 0 H ALA A 9 2.029 -8.256 2.054 1.00 0.32 H new ATOM 0 HA ALA A 9 2.832 -6.714 4.252 1.00 0.34 H new ATOM 0 HB1 ALA A 9 3.808 -8.855 5.038 1.00 0.48 H new ATOM 0 HB2 ALA A 9 2.179 -9.086 4.360 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.612 -9.534 3.405 1.00 0.48 H new ATOM 113 N GLY A 10 5.193 -7.280 2.077 1.00 0.27 N ATOM 114 CA GLY A 10 6.539 -6.881 1.701 1.00 0.28 C ATOM 115 C GLY A 10 6.557 -5.529 1.029 1.00 0.19 C ATOM 116 O GLY A 10 7.457 -5.222 0.243 1.00 0.24 O ATOM 0 H GLY A 10 4.679 -7.779 1.351 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.171 -6.854 2.589 1.00 0.28 H new ATOM 0 HA3 GLY A 10 6.965 -7.626 1.029 1.00 0.28 H new ATOM 120 N TYR A 11 5.553 -4.721 1.332 1.00 0.12 N ATOM 121 CA TYR A 11 5.451 -3.379 0.791 1.00 0.14 C ATOM 122 C TYR A 11 5.067 -2.376 1.878 1.00 0.20 C ATOM 123 O TYR A 11 3.894 -2.230 2.223 1.00 0.33 O ATOM 124 CB TYR A 11 4.432 -3.338 -0.348 1.00 0.21 C ATOM 125 CG TYR A 11 4.975 -3.839 -1.667 1.00 0.24 C ATOM 126 CD1 TYR A 11 5.726 -3.005 -2.481 1.00 0.27 C ATOM 127 CD2 TYR A 11 4.734 -5.136 -2.098 1.00 0.39 C ATOM 128 CE1 TYR A 11 6.226 -3.445 -3.689 1.00 0.34 C ATOM 129 CE2 TYR A 11 5.232 -5.586 -3.305 1.00 0.48 C ATOM 130 CZ TYR A 11 5.976 -4.736 -4.099 1.00 0.43 C ATOM 131 OH TYR A 11 6.470 -5.181 -5.304 1.00 0.53 O ATOM 0 H TYR A 11 4.790 -4.978 1.958 1.00 0.12 H new ATOM 0 HA TYR A 11 6.429 -3.100 0.399 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.565 -3.938 -0.070 1.00 0.21 H new ATOM 0 HB3 TYR A 11 4.083 -2.313 -0.475 1.00 0.21 H new ATOM 0 HD1 TYR A 11 5.923 -1.992 -2.163 1.00 0.27 H new ATOM 0 HD2 TYR A 11 4.149 -5.802 -1.481 1.00 0.39 H new ATOM 0 HE1 TYR A 11 6.810 -2.781 -4.309 1.00 0.34 H new ATOM 0 HE2 TYR A 11 5.040 -6.599 -3.627 1.00 0.48 H new ATOM 0 HH TYR A 11 6.204 -6.114 -5.442 1.00 0.53 H new ATOM 141 N MET A 12 6.066 -1.700 2.425 1.00 0.22 N ATOM 142 CA MET A 12 5.836 -0.675 3.438 1.00 0.32 C ATOM 143 C MET A 12 5.660 0.685 2.780 1.00 0.29 C ATOM 144 O MET A 12 6.630 1.300 2.337 1.00 0.31 O ATOM 145 CB MET A 12 7.001 -0.638 4.430 1.00 0.44 C ATOM 146 CG MET A 12 6.938 -1.727 5.492 1.00 0.53 C ATOM 147 SD MET A 12 5.536 -1.522 6.613 1.00 1.55 S ATOM 148 CE MET A 12 5.802 -2.873 7.763 1.00 2.14 C ATOM 0 H MET A 12 7.047 -1.842 2.185 1.00 0.22 H new ATOM 0 HA MET A 12 4.924 -0.920 3.982 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.937 -0.733 3.880 1.00 0.44 H new ATOM 0 HB3 MET A 12 7.017 0.335 4.921 1.00 0.44 H new ATOM 0 HG2 MET A 12 6.871 -2.700 5.006 1.00 0.53 H new ATOM 0 HG3 MET A 12 7.863 -1.722 6.068 1.00 0.53 H new ATOM 0 HE1 MET A 12 5.012 -2.872 8.514 1.00 2.14 H new ATOM 0 HE2 MET A 12 5.788 -3.819 7.222 1.00 2.14 H new ATOM 0 HE3 MET A 12 6.768 -2.749 8.253 1.00 2.14 H new ATOM 158 N ARG A 13 4.417 1.143 2.687 1.00 0.32 N ATOM 159 CA ARG A 13 4.130 2.403 2.014 1.00 0.29 C ATOM 160 C ARG A 13 4.815 3.565 2.710 1.00 0.23 C ATOM 161 O ARG A 13 4.827 3.660 3.937 1.00 0.38 O ATOM 162 CB ARG A 13 2.625 2.671 1.935 1.00 0.38 C ATOM 163 CG ARG A 13 2.277 3.966 1.211 1.00 1.17 C ATOM 164 CD ARG A 13 0.799 4.296 1.318 1.00 0.93 C ATOM 165 NE ARG A 13 0.374 4.466 2.705 1.00 1.09 N ATOM 166 CZ ARG A 13 -0.877 4.729 3.071 1.00 1.44 C ATOM 167 NH1 ARG A 13 -1.817 4.942 2.157 1.00 1.58 N ATOM 168 NH2 ARG A 13 -1.188 4.799 4.355 1.00 1.90 N ATOM 0 H ARG A 13 3.599 0.666 3.065 1.00 0.32 H new ATOM 0 HA ARG A 13 4.521 2.314 1.000 1.00 0.29 H new ATOM 0 HB2 ARG A 13 2.142 1.838 1.425 1.00 0.38 H new ATOM 0 HB3 ARG A 13 2.217 2.707 2.945 1.00 0.38 H new ATOM 0 HG2 ARG A 13 2.863 4.784 1.630 1.00 1.17 H new ATOM 0 HG3 ARG A 13 2.555 3.880 0.160 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.590 5.209 0.761 1.00 0.93 H new ATOM 0 HD3 ARG A 13 0.216 3.500 0.855 1.00 0.93 H new ATOM 0 HE ARG A 13 1.079 4.378 3.437 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -1.582 4.904 1.165 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -2.774 5.143 2.447 1.00 1.58 H new ATOM 0 HH21 ARG A 13 -0.469 4.651 5.063 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -2.147 5.001 4.637 1.00 1.90 H new ATOM 182 N THR A 14 5.394 4.431 1.906 1.00 0.19 N ATOM 183 CA THR A 14 5.999 5.650 2.395 1.00 0.21 C ATOM 184 C THR A 14 5.013 6.806 2.250 1.00 0.19 C ATOM 185 O THR A 14 4.010 6.676 1.549 1.00 0.17 O ATOM 186 CB THR A 14 7.282 5.961 1.601 1.00 0.34 C ATOM 187 OG1 THR A 14 6.962 6.118 0.210 1.00 0.40 O ATOM 188 CG2 THR A 14 8.304 4.844 1.765 1.00 0.42 C ATOM 0 H THR A 14 5.458 4.309 0.895 1.00 0.19 H new ATOM 0 HA THR A 14 6.256 5.521 3.446 1.00 0.21 H new ATOM 0 HB THR A 14 7.712 6.885 1.988 1.00 0.34 H new ATOM 0 HG1 THR A 14 6.716 5.249 -0.169 1.00 0.40 H new ATOM 0 HG21 THR A 14 9.201 5.086 1.196 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.561 4.738 2.819 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.882 3.908 1.398 1.00 0.42 H new ATOM 196 N PRO A 15 5.258 7.944 2.920 1.00 0.31 N ATOM 197 CA PRO A 15 4.466 9.171 2.723 1.00 0.40 C ATOM 198 C PRO A 15 4.450 9.637 1.264 1.00 0.39 C ATOM 199 O PRO A 15 3.646 10.486 0.878 1.00 0.52 O ATOM 200 CB PRO A 15 5.174 10.197 3.608 1.00 0.57 C ATOM 201 CG PRO A 15 5.856 9.386 4.651 1.00 0.67 C ATOM 202 CD PRO A 15 6.275 8.111 3.973 1.00 0.41 C ATOM 0 HA PRO A 15 3.417 9.020 2.977 1.00 0.40 H new ATOM 0 HB2 PRO A 15 5.889 10.788 3.035 1.00 0.57 H new ATOM 0 HB3 PRO A 15 4.464 10.896 4.051 1.00 0.57 H new ATOM 0 HG2 PRO A 15 6.719 9.915 5.055 1.00 0.67 H new ATOM 0 HG3 PRO A 15 5.187 9.182 5.487 1.00 0.67 H new ATOM 0 HD2 PRO A 15 7.279 8.187 3.556 1.00 0.41 H new ATOM 0 HD3 PRO A 15 6.281 7.269 4.665 1.00 0.41 H new ATOM 210 N ASP A 16 5.343 9.070 0.459 1.00 0.33 N ATOM 211 CA ASP A 16 5.400 9.375 -0.967 1.00 0.41 C ATOM 212 C ASP A 16 4.333 8.591 -1.721 1.00 0.35 C ATOM 213 O ASP A 16 4.013 8.892 -2.870 1.00 0.57 O ATOM 214 CB ASP A 16 6.784 9.055 -1.538 1.00 0.50 C ATOM 215 CG ASP A 16 7.865 9.928 -0.946 1.00 1.22 C ATOM 216 OD1 ASP A 16 8.004 11.086 -1.392 1.00 1.45 O ATOM 217 OD2 ASP A 16 8.569 9.473 -0.021 1.00 1.95 O ATOM 0 H ASP A 16 6.040 8.394 0.771 1.00 0.33 H new ATOM 0 HA ASP A 16 5.212 10.441 -1.092 1.00 0.41 H new ATOM 0 HB2 ASP A 16 7.020 8.008 -1.347 1.00 0.50 H new ATOM 0 HB3 ASP A 16 6.767 9.185 -2.620 1.00 0.50 H new ATOM 222 N GLY A 17 3.800 7.568 -1.062 1.00 0.21 N ATOM 223 CA GLY A 17 2.718 6.786 -1.625 1.00 0.27 C ATOM 224 C GLY A 17 3.186 5.477 -2.215 1.00 0.27 C ATOM 225 O GLY A 17 2.398 4.545 -2.373 1.00 0.51 O ATOM 0 H GLY A 17 4.104 7.265 -0.137 1.00 0.21 H new ATOM 0 HA2 GLY A 17 1.979 6.586 -0.849 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.218 7.370 -2.398 1.00 0.27 H new ATOM 229 N ARG A 18 4.466 5.391 -2.544 1.00 0.24 N ATOM 230 CA ARG A 18 5.019 4.146 -3.043 1.00 0.33 C ATOM 231 C ARG A 18 5.443 3.275 -1.874 1.00 0.33 C ATOM 232 O ARG A 18 5.865 3.784 -0.833 1.00 0.51 O ATOM 233 CB ARG A 18 6.195 4.401 -3.992 1.00 0.47 C ATOM 234 CG ARG A 18 6.848 3.120 -4.495 1.00 0.68 C ATOM 235 CD ARG A 18 7.756 3.369 -5.687 1.00 0.91 C ATOM 236 NE ARG A 18 7.002 3.795 -6.865 1.00 1.56 N ATOM 237 CZ ARG A 18 7.551 4.096 -8.040 1.00 2.33 C ATOM 238 NH1 ARG A 18 8.865 3.999 -8.212 1.00 2.70 N ATOM 239 NH2 ARG A 18 6.774 4.487 -9.042 1.00 3.05 N ATOM 0 H ARG A 18 5.133 6.160 -2.475 1.00 0.24 H new ATOM 0 HA ARG A 18 4.250 3.625 -3.614 1.00 0.33 H new ATOM 0 HB2 ARG A 18 5.846 4.982 -4.845 1.00 0.47 H new ATOM 0 HB3 ARG A 18 6.943 5.006 -3.479 1.00 0.47 H new ATOM 0 HG2 ARG A 18 7.425 2.668 -3.689 1.00 0.68 H new ATOM 0 HG3 ARG A 18 6.074 2.405 -4.773 1.00 0.68 H new ATOM 0 HD2 ARG A 18 8.491 4.132 -5.431 1.00 0.91 H new ATOM 0 HD3 ARG A 18 8.309 2.459 -5.919 1.00 0.91 H new ATOM 0 HE ARG A 18 5.988 3.866 -6.781 1.00 1.56 H new ATOM 0 HH11 ARG A 18 9.459 3.693 -7.441 1.00 2.70 H new ATOM 0 HH12 ARG A 18 9.280 4.231 -9.115 1.00 2.70 H new ATOM 0 HH21 ARG A 18 5.765 4.555 -8.908 1.00 3.05 H new ATOM 0 HH22 ARG A 18 7.186 4.720 -9.946 1.00 3.05 H new ATOM 253 N CYS A 19 5.321 1.969 -2.037 1.00 0.25 N ATOM 254 CA CYS A 19 5.622 1.055 -0.964 1.00 0.29 C ATOM 255 C CYS A 19 7.047 0.558 -1.100 1.00 0.25 C ATOM 256 O CYS A 19 7.542 0.395 -2.214 1.00 0.26 O ATOM 257 CB CYS A 19 4.645 -0.118 -0.984 1.00 0.39 C ATOM 258 SG CYS A 19 2.890 0.351 -0.825 1.00 0.60 S ATOM 0 H CYS A 19 5.016 1.524 -2.903 1.00 0.25 H new ATOM 0 HA CYS A 19 5.519 1.575 -0.011 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.777 -0.668 -1.916 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.900 -0.800 -0.173 1.00 0.39 H new ATOM 263 N LYS A 20 7.705 0.330 0.021 1.00 0.24 N ATOM 264 CA LYS A 20 9.045 -0.220 0.009 1.00 0.24 C ATOM 265 C LYS A 20 8.975 -1.712 -0.238 1.00 0.19 C ATOM 266 O LYS A 20 8.482 -2.464 0.606 1.00 0.16 O ATOM 267 CB LYS A 20 9.778 0.052 1.330 1.00 0.29 C ATOM 268 CG LYS A 20 11.113 -0.678 1.448 1.00 0.35 C ATOM 269 CD LYS A 20 12.084 -0.252 0.354 1.00 0.47 C ATOM 270 CE LYS A 20 13.420 -0.982 0.455 1.00 0.60 C ATOM 271 NZ LYS A 20 13.272 -2.460 0.353 1.00 1.38 N ATOM 0 H LYS A 20 7.332 0.518 0.952 1.00 0.24 H new ATOM 0 HA LYS A 20 9.604 0.266 -0.791 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.950 1.124 1.427 1.00 0.29 H new ATOM 0 HB3 LYS A 20 9.136 -0.244 2.160 1.00 0.29 H new ATOM 0 HG2 LYS A 20 11.553 -0.477 2.425 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.947 -1.754 1.389 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.638 -0.446 -0.621 1.00 0.47 H new ATOM 0 HD3 LYS A 20 12.253 0.823 0.419 1.00 0.47 H new ATOM 0 HE2 LYS A 20 14.083 -0.631 -0.336 1.00 0.60 H new ATOM 0 HE3 LYS A 20 13.896 -0.732 1.403 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 14.206 -2.893 0.206 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 12.854 -2.828 1.231 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 12.653 -2.692 -0.449 1.00 1.38 H new ATOM 285 N PRO A 21 9.451 -2.154 -1.405 1.00 0.22 N ATOM 286 CA PRO A 21 9.460 -3.565 -1.757 1.00 0.26 C ATOM 287 C PRO A 21 10.632 -4.286 -1.092 1.00 0.33 C ATOM 288 O PRO A 21 11.789 -4.077 -1.453 1.00 0.59 O ATOM 289 CB PRO A 21 9.595 -3.515 -3.279 1.00 0.37 C ATOM 290 CG PRO A 21 10.409 -2.298 -3.546 1.00 0.41 C ATOM 291 CD PRO A 21 10.035 -1.309 -2.478 1.00 0.30 C ATOM 0 HA PRO A 21 8.579 -4.116 -1.427 1.00 0.26 H new ATOM 0 HB2 PRO A 21 10.084 -4.410 -3.663 1.00 0.37 H new ATOM 0 HB3 PRO A 21 8.620 -3.453 -3.761 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.474 -2.526 -3.512 1.00 0.41 H new ATOM 0 HG3 PRO A 21 10.200 -1.899 -4.538 1.00 0.41 H new ATOM 0 HD2 PRO A 21 10.904 -0.755 -2.123 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.317 -0.575 -2.845 1.00 0.30 H new ATOM 299 N THR A 22 10.342 -5.082 -0.076 1.00 0.36 N ATOM 300 CA THR A 22 11.394 -5.750 0.663 1.00 0.50 C ATOM 301 C THR A 22 11.596 -7.178 0.165 1.00 0.86 C ATOM 302 O THR A 22 10.842 -8.095 0.494 1.00 1.19 O ATOM 303 CB THR A 22 11.140 -5.717 2.193 1.00 0.91 C ATOM 304 OG1 THR A 22 12.095 -6.537 2.886 1.00 1.80 O ATOM 305 CG2 THR A 22 9.728 -6.167 2.541 1.00 0.56 C ATOM 0 H THR A 22 9.396 -5.278 0.251 1.00 0.36 H new ATOM 0 HA THR A 22 12.316 -5.198 0.481 1.00 0.50 H new ATOM 0 HB THR A 22 11.256 -4.682 2.514 1.00 0.91 H new ATOM 0 HG1 THR A 22 11.919 -6.501 3.849 1.00 1.80 H new ATOM 0 HG21 THR A 22 9.590 -6.130 3.622 1.00 0.56 H new ATOM 0 HG22 THR A 22 9.007 -5.506 2.060 1.00 0.56 H new ATOM 0 HG23 THR A 22 9.575 -7.188 2.191 1.00 0.56 H new ATOM 313 N PHE A 23 12.590 -7.328 -0.692 1.00 1.57 N ATOM 314 CA PHE A 23 13.024 -8.630 -1.161 1.00 2.18 C ATOM 315 C PHE A 23 14.534 -8.731 -1.004 1.00 3.06 C ATOM 316 O PHE A 23 15.054 -9.855 -0.892 1.00 3.81 O ATOM 317 CB PHE A 23 12.604 -8.857 -2.622 1.00 2.18 C ATOM 318 CG PHE A 23 13.093 -7.804 -3.580 1.00 2.03 C ATOM 319 CD1 PHE A 23 12.349 -6.659 -3.812 1.00 2.26 C ATOM 320 CD2 PHE A 23 14.302 -7.960 -4.245 1.00 2.51 C ATOM 321 CE1 PHE A 23 12.797 -5.690 -4.689 1.00 2.73 C ATOM 322 CE2 PHE A 23 14.754 -6.994 -5.124 1.00 3.04 C ATOM 323 CZ PHE A 23 13.986 -5.856 -5.353 1.00 3.07 C ATOM 324 OXT PHE A 23 15.190 -7.667 -0.970 1.00 3.39 O ATOM 0 H PHE A 23 13.119 -6.549 -1.083 1.00 1.57 H new ATOM 0 HA PHE A 23 12.546 -9.408 -0.565 1.00 2.18 H new ATOM 0 HB2 PHE A 23 12.976 -9.828 -2.948 1.00 2.18 H new ATOM 0 HB3 PHE A 23 11.516 -8.900 -2.672 1.00 2.18 H new ATOM 0 HD1 PHE A 23 11.407 -6.522 -3.301 1.00 2.26 H new ATOM 0 HD2 PHE A 23 14.896 -8.846 -4.073 1.00 2.51 H new ATOM 0 HE1 PHE A 23 12.209 -4.799 -4.852 1.00 2.73 H new ATOM 0 HE2 PHE A 23 15.699 -7.122 -5.631 1.00 3.04 H new ATOM 0 HZ PHE A 23 14.325 -5.106 -6.052 1.00 3.07 H new TER 334 PHE A 23