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) USER MOD Single : A 4 SER OG : rot 160:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -162:sc= -0.153 (180deg=-0.694) USER MOD Single : A 14 THR OG1 : rot 153:sc= 1.15 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 160:sc= -0.55 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.226 -6.772 12.551 1.00 11.60 N ATOM 2 CA GLU A 1 -7.680 -7.124 11.226 1.00 11.12 C ATOM 3 C GLU A 1 -6.316 -6.477 11.024 1.00 10.17 C ATOM 4 O GLU A 1 -6.199 -5.250 10.943 1.00 9.99 O ATOM 5 CB GLU A 1 -8.641 -6.670 10.119 1.00 11.49 C ATOM 6 CG GLU A 1 -8.160 -7.000 8.713 1.00 12.20 C ATOM 7 CD GLU A 1 -9.116 -6.524 7.644 1.00 12.80 C ATOM 8 OE1 GLU A 1 -8.978 -5.376 7.180 1.00 13.04 O ATOM 9 OE2 GLU A 1 -10.018 -7.292 7.261 1.00 13.17 O ATOM 0 H1 GLU A 1 -9.156 -7.221 12.674 1.00 11.60 H new ATOM 0 H2 GLU A 1 -7.579 -7.107 13.293 1.00 11.60 H new ATOM 0 H3 GLU A 1 -8.328 -5.739 12.621 1.00 11.60 H new ATOM 0 HA GLU A 1 -7.566 -8.207 11.176 1.00 11.12 H new ATOM 0 HB2 GLU A 1 -9.612 -7.138 10.280 1.00 11.49 H new ATOM 0 HB3 GLU A 1 -8.789 -5.593 10.199 1.00 11.49 H new ATOM 0 HG2 GLU A 1 -7.183 -6.544 8.551 1.00 12.20 H new ATOM 0 HG3 GLU A 1 -8.027 -8.078 8.622 1.00 12.20 H new ATOM 18 N ASN A 2 -5.281 -7.302 10.959 1.00 9.79 N ATOM 19 CA ASN A 2 -3.939 -6.816 10.675 1.00 9.09 C ATOM 20 C ASN A 2 -3.654 -6.956 9.192 1.00 8.28 C ATOM 21 O ASN A 2 -3.081 -7.952 8.751 1.00 8.23 O ATOM 22 CB ASN A 2 -2.875 -7.572 11.483 1.00 9.48 C ATOM 23 CG ASN A 2 -3.022 -7.379 12.977 1.00 9.96 C ATOM 24 OD1 ASN A 2 -3.685 -8.167 13.652 1.00 10.30 O ATOM 25 ND2 ASN A 2 -2.392 -6.343 13.505 1.00 10.22 N ATOM 0 H ASN A 2 -5.345 -8.310 11.099 1.00 9.79 H new ATOM 0 HA ASN A 2 -3.892 -5.767 10.968 1.00 9.09 H new ATOM 0 HB2 ASN A 2 -2.938 -8.635 11.251 1.00 9.48 H new ATOM 0 HB3 ASN A 2 -1.885 -7.236 11.174 1.00 9.48 H new ATOM 0 HD21 ASN A 2 -2.444 -6.172 14.509 1.00 10.22 H new ATOM 0 HD22 ASN A 2 -1.854 -5.715 12.908 1.00 10.22 H new ATOM 32 N PHE A 3 -4.093 -5.974 8.419 1.00 7.89 N ATOM 33 CA PHE A 3 -3.925 -6.012 6.977 1.00 7.36 C ATOM 34 C PHE A 3 -3.189 -4.767 6.509 1.00 6.81 C ATOM 35 O PHE A 3 -3.472 -3.660 6.967 1.00 6.66 O ATOM 36 CB PHE A 3 -5.287 -6.130 6.287 1.00 7.75 C ATOM 37 CG PHE A 3 -5.201 -6.295 4.800 1.00 7.91 C ATOM 38 CD1 PHE A 3 -4.454 -7.318 4.247 1.00 8.28 C ATOM 39 CD2 PHE A 3 -5.878 -5.430 3.957 1.00 8.01 C ATOM 40 CE1 PHE A 3 -4.377 -7.473 2.879 1.00 8.77 C ATOM 41 CE2 PHE A 3 -5.805 -5.578 2.589 1.00 8.52 C ATOM 42 CZ PHE A 3 -5.054 -6.602 2.048 1.00 8.91 C ATOM 0 H PHE A 3 -4.568 -5.142 8.768 1.00 7.89 H new ATOM 0 HA PHE A 3 -3.332 -6.887 6.710 1.00 7.36 H new ATOM 0 HB2 PHE A 3 -5.824 -6.981 6.707 1.00 7.75 H new ATOM 0 HB3 PHE A 3 -5.875 -5.240 6.511 1.00 7.75 H new ATOM 0 HD1 PHE A 3 -3.925 -8.003 4.893 1.00 8.28 H new ATOM 0 HD2 PHE A 3 -6.470 -4.630 4.377 1.00 8.01 H new ATOM 0 HE1 PHE A 3 -3.788 -8.274 2.458 1.00 8.77 H new ATOM 0 HE2 PHE A 3 -6.334 -4.894 1.942 1.00 8.52 H new ATOM 0 HZ PHE A 3 -4.996 -6.722 0.976 1.00 8.91 H new ATOM 52 N SER A 4 -2.239 -4.956 5.607 1.00 6.81 N ATOM 53 CA SER A 4 -1.384 -3.872 5.148 1.00 6.63 C ATOM 54 C SER A 4 -2.128 -2.920 4.207 1.00 5.79 C ATOM 55 O SER A 4 -1.678 -1.798 3.961 1.00 6.10 O ATOM 56 CB SER A 4 -0.154 -4.465 4.468 1.00 7.34 C ATOM 57 OG SER A 4 0.408 -5.484 5.282 1.00 7.79 O ATOM 0 H SER A 4 -2.039 -5.858 5.175 1.00 6.81 H new ATOM 0 HA SER A 4 -1.075 -3.280 6.009 1.00 6.63 H new ATOM 0 HB2 SER A 4 -0.428 -4.875 3.496 1.00 7.34 H new ATOM 0 HB3 SER A 4 0.584 -3.684 4.288 1.00 7.34 H new ATOM 0 HG SER A 4 0.973 -6.067 4.733 1.00 7.79 H new ATOM 63 N GLY A 5 -3.266 -3.367 3.688 1.00 5.02 N ATOM 64 CA GLY A 5 -4.101 -2.501 2.879 1.00 4.49 C ATOM 65 C GLY A 5 -3.749 -2.541 1.408 1.00 3.66 C ATOM 66 O GLY A 5 -3.757 -3.604 0.785 1.00 3.88 O ATOM 0 H GLY A 5 -3.625 -4.314 3.813 1.00 5.02 H new ATOM 0 HA2 GLY A 5 -5.144 -2.791 3.005 1.00 4.49 H new ATOM 0 HA3 GLY A 5 -4.009 -1.477 3.241 1.00 4.49 H new ATOM 70 N GLY A 6 -3.429 -1.377 0.854 1.00 3.16 N ATOM 71 CA GLY A 6 -3.142 -1.269 -0.567 1.00 2.80 C ATOM 72 C GLY A 6 -1.760 -1.778 -0.931 1.00 2.11 C ATOM 73 O GLY A 6 -1.436 -1.938 -2.106 1.00 2.32 O ATOM 0 H GLY A 6 -3.363 -0.498 1.368 1.00 3.16 H new ATOM 0 HA2 GLY A 6 -3.890 -1.831 -1.127 1.00 2.80 H new ATOM 0 HA3 GLY A 6 -3.232 -0.226 -0.872 1.00 2.80 H new ATOM 77 N CYS A 7 -0.941 -2.023 0.078 1.00 1.51 N ATOM 78 CA CYS A 7 0.395 -2.547 -0.147 1.00 0.90 C ATOM 79 C CYS A 7 0.520 -3.926 0.495 1.00 0.62 C ATOM 80 O CYS A 7 -0.199 -4.241 1.441 1.00 0.62 O ATOM 81 CB CYS A 7 1.454 -1.596 0.418 1.00 0.59 C ATOM 82 SG CYS A 7 1.349 0.120 -0.194 1.00 1.06 S ATOM 0 H CYS A 7 -1.177 -1.868 1.058 1.00 1.51 H new ATOM 0 HA CYS A 7 0.561 -2.636 -1.221 1.00 0.90 H new ATOM 0 HB2 CYS A 7 1.369 -1.585 1.505 1.00 0.59 H new ATOM 0 HB3 CYS A 7 2.441 -1.992 0.180 1.00 0.59 H new ATOM 87 N VAL A 8 1.421 -4.746 -0.029 1.00 0.55 N ATOM 88 CA VAL A 8 1.626 -6.098 0.481 1.00 0.45 C ATOM 89 C VAL A 8 2.461 -6.055 1.765 1.00 0.31 C ATOM 90 O VAL A 8 3.015 -5.014 2.113 1.00 0.30 O ATOM 91 CB VAL A 8 2.351 -6.969 -0.576 1.00 0.65 C ATOM 92 CG1 VAL A 8 2.279 -8.450 -0.232 1.00 0.82 C ATOM 93 CG2 VAL A 8 1.773 -6.719 -1.966 1.00 0.76 C ATOM 0 H VAL A 8 2.026 -4.498 -0.812 1.00 0.55 H new ATOM 0 HA VAL A 8 0.652 -6.536 0.697 1.00 0.45 H new ATOM 0 HB VAL A 8 3.402 -6.679 -0.573 1.00 0.65 H new ATOM 0 HG11 VAL A 8 2.799 -9.027 -0.997 1.00 0.82 H new ATOM 0 HG12 VAL A 8 2.751 -8.622 0.735 1.00 0.82 H new ATOM 0 HG13 VAL A 8 1.236 -8.763 -0.188 1.00 0.82 H new ATOM 0 HG21 VAL A 8 2.295 -7.340 -2.694 1.00 0.76 H new ATOM 0 HG22 VAL A 8 0.712 -6.970 -1.969 1.00 0.76 H new ATOM 0 HG23 VAL A 8 1.898 -5.669 -2.229 1.00 0.76 H new ATOM 103 N ALA A 9 2.554 -7.186 2.460 1.00 0.32 N ATOM 104 CA ALA A 9 3.411 -7.298 3.634 1.00 0.34 C ATOM 105 C ALA A 9 4.862 -6.999 3.261 1.00 0.30 C ATOM 106 O ALA A 9 5.619 -6.456 4.060 1.00 0.36 O ATOM 107 CB ALA A 9 3.303 -8.686 4.236 1.00 0.48 C ATOM 0 H ALA A 9 2.045 -8.039 2.229 1.00 0.32 H new ATOM 0 HA ALA A 9 3.081 -6.569 4.374 1.00 0.34 H new ATOM 0 HB1 ALA A 9 3.949 -8.754 5.112 1.00 0.48 H new ATOM 0 HB2 ALA A 9 2.271 -8.876 4.531 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.612 -9.427 3.499 1.00 0.48 H new ATOM 113 N GLY A 10 5.233 -7.348 2.030 1.00 0.27 N ATOM 114 CA GLY A 10 6.563 -7.039 1.532 1.00 0.28 C ATOM 115 C GLY A 10 6.598 -5.696 0.837 1.00 0.19 C ATOM 116 O GLY A 10 7.468 -5.438 0.007 1.00 0.24 O ATOM 0 H GLY A 10 4.634 -7.841 1.368 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.272 -7.040 2.360 1.00 0.28 H new ATOM 0 HA3 GLY A 10 6.883 -7.817 0.839 1.00 0.28 H new ATOM 120 N TYR A 11 5.637 -4.850 1.176 1.00 0.12 N ATOM 121 CA TYR A 11 5.540 -3.508 0.627 1.00 0.14 C ATOM 122 C TYR A 11 5.088 -2.521 1.703 1.00 0.20 C ATOM 123 O TYR A 11 3.909 -2.207 1.811 1.00 0.33 O ATOM 124 CB TYR A 11 4.559 -3.471 -0.551 1.00 0.21 C ATOM 125 CG TYR A 11 5.176 -3.787 -1.897 1.00 0.24 C ATOM 126 CD1 TYR A 11 5.884 -2.826 -2.611 1.00 0.27 C ATOM 127 CD2 TYR A 11 5.076 -5.063 -2.438 1.00 0.39 C ATOM 128 CE1 TYR A 11 6.461 -3.127 -3.830 1.00 0.34 C ATOM 129 CE2 TYR A 11 5.646 -5.370 -3.655 1.00 0.48 C ATOM 130 CZ TYR A 11 6.275 -4.329 -4.392 1.00 0.43 C ATOM 131 OH TYR A 11 6.919 -4.711 -5.554 1.00 0.53 O ATOM 0 H TYR A 11 4.899 -5.077 1.843 1.00 0.12 H new ATOM 0 HA TYR A 11 6.529 -3.219 0.270 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.755 -4.181 -0.359 1.00 0.21 H new ATOM 0 HB3 TYR A 11 4.105 -2.481 -0.598 1.00 0.21 H new ATOM 0 HD1 TYR A 11 5.984 -1.830 -2.207 1.00 0.27 H new ATOM 0 HD2 TYR A 11 4.542 -5.828 -1.895 1.00 0.39 H new ATOM 0 HE1 TYR A 11 7.066 -2.388 -4.333 1.00 0.34 H new ATOM 0 HE2 TYR A 11 5.616 -6.379 -4.040 1.00 0.48 H new ATOM 0 HH TYR A 11 6.647 -5.621 -5.794 1.00 0.53 H new ATOM 141 N MET A 12 6.025 -2.045 2.513 1.00 0.22 N ATOM 142 CA MET A 12 5.702 -1.082 3.563 1.00 0.32 C ATOM 143 C MET A 12 5.633 0.318 2.974 1.00 0.29 C ATOM 144 O MET A 12 6.666 0.930 2.707 1.00 0.31 O ATOM 145 CB MET A 12 6.752 -1.130 4.679 1.00 0.44 C ATOM 146 CG MET A 12 6.889 -2.492 5.345 1.00 0.53 C ATOM 147 SD MET A 12 5.376 -3.023 6.173 1.00 1.55 S ATOM 148 CE MET A 12 5.166 -1.706 7.376 1.00 2.14 C ATOM 0 H MET A 12 7.010 -2.307 2.466 1.00 0.22 H new ATOM 0 HA MET A 12 4.733 -1.341 3.989 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.718 -0.840 4.267 1.00 0.44 H new ATOM 0 HB3 MET A 12 6.495 -0.391 5.438 1.00 0.44 H new ATOM 0 HG2 MET A 12 7.165 -3.232 4.594 1.00 0.53 H new ATOM 0 HG3 MET A 12 7.701 -2.456 6.071 1.00 0.53 H new ATOM 0 HE1 MET A 12 4.484 -2.035 8.160 1.00 2.14 H new ATOM 0 HE2 MET A 12 6.132 -1.458 7.816 1.00 2.14 H new ATOM 0 HE3 MET A 12 4.755 -0.825 6.883 1.00 2.14 H new ATOM 158 N ARG A 13 4.423 0.822 2.757 1.00 0.32 N ATOM 159 CA ARG A 13 4.257 2.067 2.012 1.00 0.29 C ATOM 160 C ARG A 13 4.888 3.252 2.722 1.00 0.23 C ATOM 161 O ARG A 13 5.065 3.249 3.942 1.00 0.38 O ATOM 162 CB ARG A 13 2.788 2.381 1.718 1.00 0.38 C ATOM 163 CG ARG A 13 1.988 2.881 2.905 1.00 1.17 C ATOM 164 CD ARG A 13 0.599 3.304 2.457 1.00 0.93 C ATOM 165 NE ARG A 13 -0.119 4.048 3.487 1.00 1.09 N ATOM 166 CZ ARG A 13 -1.430 4.290 3.454 1.00 1.44 C ATOM 167 NH1 ARG A 13 -2.170 3.802 2.466 1.00 1.58 N ATOM 168 NH2 ARG A 13 -1.989 5.025 4.406 1.00 1.90 N ATOM 0 H ARG A 13 3.554 0.396 3.080 1.00 0.32 H new ATOM 0 HA ARG A 13 4.775 1.907 1.066 1.00 0.29 H new ATOM 0 HB2 ARG A 13 2.744 3.131 0.928 1.00 0.38 H new ATOM 0 HB3 ARG A 13 2.310 1.481 1.331 1.00 0.38 H new ATOM 0 HG2 ARG A 13 1.913 2.097 3.659 1.00 1.17 H new ATOM 0 HG3 ARG A 13 2.501 3.723 3.370 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.682 3.919 1.561 1.00 0.93 H new ATOM 0 HD3 ARG A 13 0.024 2.419 2.185 1.00 0.93 H new ATOM 0 HE ARG A 13 0.414 4.404 4.280 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -1.736 3.242 1.732 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -3.173 3.987 2.441 1.00 1.58 H new ATOM 0 HH21 ARG A 13 -1.416 5.403 5.161 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -2.991 5.212 4.384 1.00 1.90 H new ATOM 182 N THR A 14 5.213 4.262 1.940 1.00 0.19 N ATOM 183 CA THR A 14 5.846 5.454 2.451 1.00 0.21 C ATOM 184 C THR A 14 4.969 6.667 2.173 1.00 0.19 C ATOM 185 O THR A 14 4.079 6.606 1.325 1.00 0.17 O ATOM 186 CB THR A 14 7.223 5.661 1.792 1.00 0.34 C ATOM 187 OG1 THR A 14 7.066 6.047 0.420 1.00 0.40 O ATOM 188 CG2 THR A 14 8.038 4.385 1.856 1.00 0.42 C ATOM 0 H THR A 14 5.045 4.276 0.934 1.00 0.19 H new ATOM 0 HA THR A 14 5.981 5.337 3.526 1.00 0.21 H new ATOM 0 HB THR A 14 7.743 6.450 2.335 1.00 0.34 H new ATOM 0 HG1 THR A 14 7.843 6.573 0.137 1.00 0.40 H new ATOM 0 HG21 THR A 14 9.008 4.549 1.386 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.183 4.098 2.897 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.510 3.589 1.331 1.00 0.42 H new ATOM 196 N PRO A 15 5.201 7.775 2.890 1.00 0.31 N ATOM 197 CA PRO A 15 4.518 9.052 2.640 1.00 0.40 C ATOM 198 C PRO A 15 4.794 9.619 1.238 1.00 0.39 C ATOM 199 O PRO A 15 4.288 10.684 0.884 1.00 0.52 O ATOM 200 CB PRO A 15 5.069 9.987 3.725 1.00 0.57 C ATOM 201 CG PRO A 15 6.291 9.318 4.255 1.00 0.67 C ATOM 202 CD PRO A 15 6.097 7.847 4.047 1.00 0.41 C ATOM 0 HA PRO A 15 3.435 8.934 2.678 1.00 0.40 H new ATOM 0 HB2 PRO A 15 5.308 10.967 3.312 1.00 0.57 H new ATOM 0 HB3 PRO A 15 4.335 10.144 4.515 1.00 0.57 H new ATOM 0 HG2 PRO A 15 7.182 9.669 3.734 1.00 0.67 H new ATOM 0 HG3 PRO A 15 6.430 9.545 5.312 1.00 0.67 H new ATOM 0 HD2 PRO A 15 7.043 7.342 3.853 1.00 0.41 H new ATOM 0 HD3 PRO A 15 5.657 7.373 4.924 1.00 0.41 H new ATOM 210 N ASP A 16 5.591 8.901 0.443 1.00 0.33 N ATOM 211 CA ASP A 16 5.803 9.254 -0.959 1.00 0.41 C ATOM 212 C ASP A 16 4.602 8.786 -1.761 1.00 0.35 C ATOM 213 O ASP A 16 4.239 9.374 -2.779 1.00 0.57 O ATOM 214 CB ASP A 16 7.067 8.588 -1.524 1.00 0.50 C ATOM 215 CG ASP A 16 8.317 8.913 -0.742 1.00 1.22 C ATOM 216 OD1 ASP A 16 8.948 9.947 -1.029 1.00 1.45 O ATOM 217 OD2 ASP A 16 8.683 8.120 0.153 1.00 1.95 O ATOM 0 H ASP A 16 6.100 8.071 0.749 1.00 0.33 H new ATOM 0 HA ASP A 16 5.928 10.335 -1.029 1.00 0.41 H new ATOM 0 HB2 ASP A 16 6.925 7.507 -1.535 1.00 0.50 H new ATOM 0 HB3 ASP A 16 7.203 8.902 -2.559 1.00 0.50 H new ATOM 222 N GLY A 17 3.988 7.718 -1.272 1.00 0.21 N ATOM 223 CA GLY A 17 2.804 7.167 -1.890 1.00 0.27 C ATOM 224 C GLY A 17 3.055 5.811 -2.501 1.00 0.27 C ATOM 225 O GLY A 17 2.124 5.111 -2.897 1.00 0.51 O ATOM 0 H GLY A 17 4.299 7.216 -0.440 1.00 0.21 H new ATOM 0 HA2 GLY A 17 2.012 7.086 -1.145 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.448 7.850 -2.661 1.00 0.27 H new ATOM 229 N ARG A 18 4.319 5.436 -2.583 1.00 0.24 N ATOM 230 CA ARG A 18 4.682 4.102 -3.024 1.00 0.33 C ATOM 231 C ARG A 18 4.765 3.180 -1.821 1.00 0.33 C ATOM 232 O ARG A 18 4.612 3.623 -0.683 1.00 0.51 O ATOM 233 CB ARG A 18 6.030 4.107 -3.748 1.00 0.47 C ATOM 234 CG ARG A 18 7.189 4.535 -2.859 1.00 0.68 C ATOM 235 CD ARG A 18 8.531 4.259 -3.511 1.00 0.91 C ATOM 236 NE ARG A 18 9.642 4.770 -2.708 1.00 1.56 N ATOM 237 CZ ARG A 18 10.876 4.963 -3.174 1.00 2.33 C ATOM 238 NH1 ARG A 18 11.165 4.716 -4.446 1.00 2.70 N ATOM 239 NH2 ARG A 18 11.826 5.423 -2.373 1.00 3.05 N ATOM 0 H ARG A 18 5.110 6.036 -2.350 1.00 0.24 H new ATOM 0 HA ARG A 18 3.918 3.751 -3.718 1.00 0.33 H new ATOM 0 HB2 ARG A 18 6.229 3.109 -4.137 1.00 0.47 H new ATOM 0 HB3 ARG A 18 5.972 4.778 -4.605 1.00 0.47 H new ATOM 0 HG2 ARG A 18 7.104 5.599 -2.638 1.00 0.68 H new ATOM 0 HG3 ARG A 18 7.132 4.007 -1.907 1.00 0.68 H new ATOM 0 HD2 ARG A 18 8.651 3.185 -3.655 1.00 0.91 H new ATOM 0 HD3 ARG A 18 8.556 4.718 -4.499 1.00 0.91 H new ATOM 0 HE ARG A 18 9.461 4.993 -1.729 1.00 1.56 H new ATOM 0 HH11 ARG A 18 10.440 4.375 -5.077 1.00 2.70 H new ATOM 0 HH12 ARG A 18 12.112 4.867 -4.792 1.00 2.70 H new ATOM 0 HH21 ARG A 18 11.614 5.630 -1.397 1.00 3.05 H new ATOM 0 HH22 ARG A 18 12.769 5.570 -2.732 1.00 3.05 H new ATOM 253 N CYS A 19 5.025 1.912 -2.061 1.00 0.25 N ATOM 254 CA CYS A 19 5.239 0.983 -0.978 1.00 0.29 C ATOM 255 C CYS A 19 6.687 0.518 -1.038 1.00 0.25 C ATOM 256 O CYS A 19 7.233 0.355 -2.128 1.00 0.26 O ATOM 257 CB CYS A 19 4.278 -0.212 -1.087 1.00 0.39 C ATOM 258 SG CYS A 19 2.632 0.191 -1.774 1.00 0.60 S ATOM 0 H CYS A 19 5.093 1.505 -2.994 1.00 0.25 H new ATOM 0 HA CYS A 19 5.042 1.470 -0.023 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.740 -0.976 -1.712 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.147 -0.647 -0.096 1.00 0.39 H new ATOM 263 N LYS A 20 7.314 0.332 0.119 1.00 0.24 N ATOM 264 CA LYS A 20 8.700 -0.108 0.167 1.00 0.24 C ATOM 265 C LYS A 20 8.774 -1.599 -0.111 1.00 0.19 C ATOM 266 O LYS A 20 8.291 -2.414 0.675 1.00 0.16 O ATOM 267 CB LYS A 20 9.333 0.209 1.532 1.00 0.29 C ATOM 268 CG LYS A 20 10.636 -0.532 1.796 1.00 0.35 C ATOM 269 CD LYS A 20 11.726 -0.139 0.809 1.00 0.47 C ATOM 270 CE LYS A 20 12.972 -0.989 1.000 1.00 0.60 C ATOM 271 NZ LYS A 20 14.079 -0.584 0.091 1.00 1.38 N ATOM 0 H LYS A 20 6.884 0.479 1.032 1.00 0.24 H new ATOM 0 HA LYS A 20 9.260 0.431 -0.597 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.517 1.281 1.595 1.00 0.29 H new ATOM 0 HB3 LYS A 20 8.620 -0.039 2.318 1.00 0.29 H new ATOM 0 HG2 LYS A 20 10.973 -0.322 2.811 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.461 -1.606 1.734 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.357 -0.254 -0.210 1.00 0.47 H new ATOM 0 HD3 LYS A 20 11.977 0.914 0.940 1.00 0.47 H new ATOM 0 HE2 LYS A 20 13.307 -0.910 2.034 1.00 0.60 H new ATOM 0 HE3 LYS A 20 12.725 -2.036 0.824 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 14.906 -1.192 0.259 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 13.771 -0.683 -0.897 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 14.335 0.407 0.276 1.00 1.38 H new ATOM 285 N PRO A 21 9.372 -1.965 -1.251 1.00 0.22 N ATOM 286 CA PRO A 21 9.487 -3.355 -1.669 1.00 0.26 C ATOM 287 C PRO A 21 10.606 -4.074 -0.914 1.00 0.33 C ATOM 288 O PRO A 21 11.792 -3.814 -1.126 1.00 0.59 O ATOM 289 CB PRO A 21 9.783 -3.222 -3.166 1.00 0.37 C ATOM 290 CG PRO A 21 10.562 -1.959 -3.270 1.00 0.41 C ATOM 291 CD PRO A 21 10.002 -1.044 -2.220 1.00 0.30 C ATOM 0 HA PRO A 21 8.600 -3.954 -1.463 1.00 0.26 H new ATOM 0 HB2 PRO A 21 10.353 -4.074 -3.537 1.00 0.37 H new ATOM 0 HB3 PRO A 21 8.865 -3.174 -3.751 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.624 -2.140 -3.104 1.00 0.41 H new ATOM 0 HG3 PRO A 21 10.464 -1.520 -4.263 1.00 0.41 H new ATOM 0 HD2 PRO A 21 10.784 -0.445 -1.753 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.276 -0.348 -2.641 1.00 0.30 H new ATOM 299 N THR A 22 10.215 -4.955 -0.006 1.00 0.36 N ATOM 300 CA THR A 22 11.171 -5.650 0.840 1.00 0.50 C ATOM 301 C THR A 22 11.640 -6.933 0.170 1.00 0.86 C ATOM 302 O THR A 22 12.780 -7.364 0.352 1.00 1.19 O ATOM 303 CB THR A 22 10.545 -5.997 2.211 1.00 0.91 C ATOM 304 OG1 THR A 22 9.577 -7.045 2.062 1.00 1.80 O ATOM 305 CG2 THR A 22 9.855 -4.784 2.819 1.00 0.56 C ATOM 0 H THR A 22 9.241 -5.205 0.164 1.00 0.36 H new ATOM 0 HA THR A 22 12.021 -4.985 0.993 1.00 0.50 H new ATOM 0 HB THR A 22 11.351 -6.321 2.869 1.00 0.91 H new ATOM 0 HG1 THR A 22 9.424 -7.475 2.929 1.00 1.80 H new ATOM 0 HG21 THR A 22 9.424 -5.056 3.782 1.00 0.56 H new ATOM 0 HG22 THR A 22 10.582 -3.984 2.960 1.00 0.56 H new ATOM 0 HG23 THR A 22 9.065 -4.442 2.151 1.00 0.56 H new ATOM 313 N PHE A 23 10.737 -7.522 -0.610 1.00 1.57 N ATOM 314 CA PHE A 23 10.957 -8.816 -1.244 1.00 2.18 C ATOM 315 C PHE A 23 11.229 -9.877 -0.187 1.00 3.06 C ATOM 316 O PHE A 23 10.574 -9.822 0.875 1.00 3.81 O ATOM 317 CB PHE A 23 12.105 -8.759 -2.264 1.00 2.18 C ATOM 318 CG PHE A 23 11.828 -7.865 -3.439 1.00 2.03 C ATOM 319 CD1 PHE A 23 11.049 -8.312 -4.497 1.00 2.51 C ATOM 320 CD2 PHE A 23 12.349 -6.585 -3.487 1.00 2.26 C ATOM 321 CE1 PHE A 23 10.803 -7.496 -5.584 1.00 3.04 C ATOM 322 CE2 PHE A 23 12.104 -5.765 -4.570 1.00 2.73 C ATOM 323 CZ PHE A 23 11.328 -6.220 -5.620 1.00 3.07 C ATOM 324 OXT PHE A 23 12.082 -10.757 -0.420 1.00 3.39 O ATOM 0 H PHE A 23 9.827 -7.111 -0.820 1.00 1.57 H new ATOM 0 HA PHE A 23 10.051 -9.082 -1.788 1.00 2.18 H new ATOM 0 HB2 PHE A 23 13.008 -8.413 -1.761 1.00 2.18 H new ATOM 0 HB3 PHE A 23 12.307 -9.767 -2.626 1.00 2.18 H new ATOM 0 HD1 PHE A 23 10.631 -9.308 -4.470 1.00 2.51 H new ATOM 0 HD2 PHE A 23 12.954 -6.223 -2.669 1.00 2.26 H new ATOM 0 HE1 PHE A 23 10.201 -7.856 -6.405 1.00 3.04 H new ATOM 0 HE2 PHE A 23 12.518 -4.768 -4.597 1.00 2.73 H new ATOM 0 HZ PHE A 23 11.133 -5.578 -6.467 1.00 3.07 H new TER 334 PHE A 23