USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 181 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+ 170:sc= -0.0734 (180deg=-0.198) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 146:sc= -0.0223 (180deg=-0.0738) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 30:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.803 K(o=-0.8,f=-4.3) USER MOD Single : A 15 THR OG1 : rot -6:sc= 1.15 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.987 K(o=-0.99,f=1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.600 1.408 -2.019 1.00 23.21 N ATOM 2 CA GLY A 1 1.748 2.814 -2.346 1.00 61.25 C ATOM 3 C GLY A 1 3.104 3.362 -1.948 1.00 51.43 C ATOM 4 O GLY A 1 3.271 4.572 -1.795 1.00 11.31 O ATOM 0 H1 GLY A 1 0.609 1.123 -2.152 1.00 23.21 H new ATOM 0 H2 GLY A 1 2.210 0.841 -2.642 1.00 23.21 H new ATOM 0 H3 GLY A 1 1.875 1.251 -1.028 1.00 23.21 H new ATOM 0 HA2 GLY A 1 1.604 2.952 -3.418 1.00 61.25 H new ATOM 0 HA3 GLY A 1 0.967 3.385 -1.844 1.00 61.25 H new ATOM 8 N SER A 2 4.075 2.471 -1.779 1.00 31.32 N ATOM 9 CA SER A 2 5.422 2.872 -1.390 1.00 70.13 C ATOM 10 C SER A 2 6.448 2.394 -2.414 1.00 34.34 C ATOM 11 O SER A 2 7.036 3.194 -3.141 1.00 71.24 O ATOM 12 CB SER A 2 5.765 2.313 -0.008 1.00 72.42 C ATOM 13 OG SER A 2 7.062 2.715 0.397 1.00 32.42 O ATOM 0 H SER A 2 3.954 1.466 -1.905 1.00 31.32 H new ATOM 0 HA SER A 2 5.453 3.961 -1.351 1.00 70.13 H new ATOM 0 HB2 SER A 2 5.030 2.658 0.720 1.00 72.42 H new ATOM 0 HB3 SER A 2 5.708 1.225 -0.028 1.00 72.42 H new ATOM 0 HG SER A 2 7.257 2.346 1.284 1.00 32.42 H new ATOM 19 N LYS A 3 6.657 1.083 -2.464 1.00 20.43 N ATOM 20 CA LYS A 3 7.610 0.495 -3.398 1.00 30.45 C ATOM 21 C LYS A 3 6.888 -0.268 -4.504 1.00 31.14 C ATOM 22 O LYS A 3 5.734 -0.667 -4.346 1.00 20.44 O ATOM 23 CB LYS A 3 8.568 -0.443 -2.658 1.00 54.34 C ATOM 24 CG LYS A 3 7.864 -1.533 -1.869 1.00 55.04 C ATOM 25 CD LYS A 3 8.832 -2.619 -1.431 1.00 43.54 C ATOM 26 CE LYS A 3 8.117 -3.939 -1.189 1.00 3.11 C ATOM 27 NZ LYS A 3 8.914 -5.099 -1.677 1.00 53.31 N ATOM 0 H LYS A 3 6.179 0.407 -1.868 1.00 20.43 H new ATOM 0 HA LYS A 3 8.182 1.304 -3.853 1.00 30.45 H new ATOM 0 HB2 LYS A 3 9.240 -0.906 -3.380 1.00 54.34 H new ATOM 0 HB3 LYS A 3 9.186 0.144 -1.979 1.00 54.34 H new ATOM 0 HG2 LYS A 3 7.384 -1.097 -0.993 1.00 55.04 H new ATOM 0 HG3 LYS A 3 7.075 -1.972 -2.479 1.00 55.04 H new ATOM 0 HD2 LYS A 3 9.599 -2.754 -2.194 1.00 43.54 H new ATOM 0 HD3 LYS A 3 9.341 -2.308 -0.519 1.00 43.54 H new ATOM 0 HE2 LYS A 3 7.921 -4.056 -0.123 1.00 3.11 H new ATOM 0 HE3 LYS A 3 7.150 -3.926 -1.692 1.00 3.11 H new ATOM 0 HZ1 LYS A 3 8.755 -5.916 -1.054 1.00 53.31 H new ATOM 0 HZ2 LYS A 3 8.620 -5.339 -2.645 1.00 53.31 H new ATOM 0 HZ3 LYS A 3 9.924 -4.852 -1.673 1.00 53.31 H new ATOM 41 N LYS A 4 7.575 -0.469 -5.623 1.00 54.43 N ATOM 42 CA LYS A 4 7.001 -1.186 -6.755 1.00 74.14 C ATOM 43 C LYS A 4 7.894 -2.350 -7.171 1.00 62.34 C ATOM 44 O LYS A 4 8.652 -2.268 -8.139 1.00 35.04 O ATOM 45 CB LYS A 4 6.799 -0.236 -7.938 1.00 73.32 C ATOM 46 CG LYS A 4 5.818 0.888 -7.655 1.00 0.33 C ATOM 47 CD LYS A 4 5.569 1.736 -8.891 1.00 32.10 C ATOM 48 CE LYS A 4 5.959 3.188 -8.660 1.00 24.54 C ATOM 49 NZ LYS A 4 4.984 4.129 -9.275 1.00 52.31 N ATOM 0 H LYS A 4 8.531 -0.145 -5.770 1.00 54.43 H new ATOM 0 HA LYS A 4 6.034 -1.584 -6.448 1.00 74.14 H new ATOM 0 HB2 LYS A 4 7.761 0.194 -8.216 1.00 73.32 H new ATOM 0 HB3 LYS A 4 6.446 -0.808 -8.796 1.00 73.32 H new ATOM 0 HG2 LYS A 4 4.875 0.469 -7.304 1.00 0.33 H new ATOM 0 HG3 LYS A 4 6.205 1.517 -6.853 1.00 0.33 H new ATOM 0 HD2 LYS A 4 6.138 1.334 -9.729 1.00 32.10 H new ATOM 0 HD3 LYS A 4 4.516 1.681 -9.165 1.00 32.10 H new ATOM 0 HE2 LYS A 4 6.023 3.381 -7.589 1.00 24.54 H new ATOM 0 HE3 LYS A 4 6.950 3.368 -9.077 1.00 24.54 H new ATOM 0 HZ1 LYS A 4 5.286 5.108 -9.095 1.00 52.31 H new ATOM 0 HZ2 LYS A 4 4.941 3.963 -10.301 1.00 52.31 H new ATOM 0 HZ3 LYS A 4 4.043 3.975 -8.859 1.00 52.31 H new ATOM 63 N PRO A 5 7.805 -3.462 -6.426 1.00 53.21 N ATOM 64 CA PRO A 5 8.597 -4.665 -6.700 1.00 54.42 C ATOM 65 C PRO A 5 8.157 -5.369 -7.979 1.00 70.02 C ATOM 66 O PRO A 5 8.973 -5.961 -8.686 1.00 1.21 O ATOM 67 CB PRO A 5 8.328 -5.551 -5.482 1.00 31.51 C ATOM 68 CG PRO A 5 7.001 -5.105 -4.973 1.00 51.42 C ATOM 69 CD PRO A 5 6.923 -3.630 -5.259 1.00 22.24 C ATOM 0 HA PRO A 5 9.651 -4.434 -6.851 1.00 54.42 H new ATOM 0 HB2 PRO A 5 8.312 -6.606 -5.756 1.00 31.51 H new ATOM 0 HB3 PRO A 5 9.103 -5.429 -4.725 1.00 31.51 H new ATOM 0 HG2 PRO A 5 6.192 -5.642 -5.469 1.00 51.42 H new ATOM 0 HG3 PRO A 5 6.906 -5.301 -3.905 1.00 51.42 H new ATOM 0 HD2 PRO A 5 5.902 -3.317 -5.478 1.00 22.24 H new ATOM 0 HD3 PRO A 5 7.263 -3.037 -4.410 1.00 22.24 H new ATOM 77 N VAL A 6 6.862 -5.301 -8.272 1.00 20.23 N ATOM 78 CA VAL A 6 6.314 -5.931 -9.467 1.00 22.31 C ATOM 79 C VAL A 6 5.356 -4.993 -10.193 1.00 23.23 C ATOM 80 O VAL A 6 4.262 -4.692 -9.715 1.00 42.12 O ATOM 81 CB VAL A 6 5.574 -7.238 -9.124 1.00 3.23 C ATOM 82 CG1 VAL A 6 5.231 -8.006 -10.391 1.00 22.12 C ATOM 83 CG2 VAL A 6 6.411 -8.092 -8.183 1.00 14.35 C ATOM 0 H VAL A 6 6.173 -4.816 -7.698 1.00 20.23 H new ATOM 0 HA VAL A 6 7.157 -6.160 -10.119 1.00 22.31 H new ATOM 0 HB VAL A 6 4.642 -6.986 -8.618 1.00 3.23 H new ATOM 0 HG11 VAL A 6 4.709 -8.926 -10.129 1.00 22.12 H new ATOM 0 HG12 VAL A 6 4.590 -7.394 -11.026 1.00 22.12 H new ATOM 0 HG13 VAL A 6 6.148 -8.250 -10.928 1.00 22.12 H new ATOM 0 HG21 VAL A 6 5.873 -9.011 -7.951 1.00 14.35 H new ATOM 0 HG22 VAL A 6 7.360 -8.337 -8.661 1.00 14.35 H new ATOM 0 HG23 VAL A 6 6.600 -7.540 -7.262 1.00 14.35 H new ATOM 93 N PRO A 7 5.775 -4.520 -11.376 1.00 12.53 N ATOM 94 CA PRO A 7 4.968 -3.609 -12.194 1.00 64.10 C ATOM 95 C PRO A 7 3.745 -4.296 -12.791 1.00 61.23 C ATOM 96 O PRO A 7 3.503 -5.478 -12.544 1.00 40.01 O ATOM 97 CB PRO A 7 5.934 -3.178 -13.301 1.00 75.22 C ATOM 98 CG PRO A 7 6.919 -4.291 -13.399 1.00 72.32 C ATOM 99 CD PRO A 7 7.067 -4.837 -12.006 1.00 4.32 C ATOM 0 HA PRO A 7 4.570 -2.779 -11.610 1.00 64.10 H new ATOM 0 HB2 PRO A 7 5.412 -3.027 -14.246 1.00 75.22 H new ATOM 0 HB3 PRO A 7 6.424 -2.236 -13.054 1.00 75.22 H new ATOM 0 HG2 PRO A 7 6.569 -5.062 -14.085 1.00 72.32 H new ATOM 0 HG3 PRO A 7 7.875 -3.933 -13.782 1.00 72.32 H new ATOM 0 HD2 PRO A 7 7.258 -5.910 -12.013 1.00 4.32 H new ATOM 0 HD3 PRO A 7 7.897 -4.369 -11.477 1.00 4.32 H new ATOM 107 N ILE A 8 2.978 -3.549 -13.578 1.00 70.30 N ATOM 108 CA ILE A 8 1.781 -4.088 -14.211 1.00 52.04 C ATOM 109 C ILE A 8 1.940 -4.147 -15.727 1.00 13.51 C ATOM 110 O ILE A 8 2.204 -3.132 -16.373 1.00 74.00 O ATOM 111 CB ILE A 8 0.536 -3.248 -13.869 1.00 42.11 C ATOM 112 CG1 ILE A 8 0.892 -1.760 -13.832 1.00 25.40 C ATOM 113 CG2 ILE A 8 -0.052 -3.691 -12.538 1.00 2.33 C ATOM 114 CD1 ILE A 8 -0.275 -0.851 -14.145 1.00 33.30 C ATOM 0 H ILE A 8 3.164 -2.569 -13.792 1.00 70.30 H new ATOM 0 HA ILE A 8 1.646 -5.097 -13.822 1.00 52.04 H new ATOM 0 HB ILE A 8 -0.214 -3.403 -14.645 1.00 42.11 H new ATOM 0 HG12 ILE A 8 1.280 -1.512 -12.844 1.00 25.40 H new ATOM 0 HG13 ILE A 8 1.693 -1.569 -14.546 1.00 25.40 H new ATOM 0 HG21 ILE A 8 -0.931 -3.088 -12.310 1.00 2.33 H new ATOM 0 HG22 ILE A 8 -0.338 -4.741 -12.598 1.00 2.33 H new ATOM 0 HG23 ILE A 8 0.691 -3.561 -11.751 1.00 2.33 H new ATOM 0 HD11 ILE A 8 0.051 0.188 -14.100 1.00 33.30 H new ATOM 0 HD12 ILE A 8 -0.650 -1.071 -15.145 1.00 33.30 H new ATOM 0 HD13 ILE A 8 -1.069 -1.014 -13.416 1.00 33.30 H new ATOM 126 N ILE A 9 1.776 -5.340 -16.288 1.00 14.22 N ATOM 127 CA ILE A 9 1.898 -5.530 -17.728 1.00 12.13 C ATOM 128 C ILE A 9 0.828 -6.483 -18.249 1.00 61.42 C ATOM 129 O ILE A 9 0.503 -7.481 -17.604 1.00 40.35 O ATOM 130 CB ILE A 9 3.286 -6.077 -18.107 1.00 65.15 C ATOM 131 CG1 ILE A 9 3.160 -7.482 -18.701 1.00 44.31 C ATOM 132 CG2 ILE A 9 4.201 -6.090 -16.892 1.00 2.01 C ATOM 133 CD1 ILE A 9 2.722 -7.489 -20.149 1.00 10.32 C ATOM 0 H ILE A 9 1.558 -6.190 -15.767 1.00 14.22 H new ATOM 0 HA ILE A 9 1.764 -4.551 -18.189 1.00 12.13 H new ATOM 0 HB ILE A 9 3.724 -5.422 -18.860 1.00 65.15 H new ATOM 0 HG12 ILE A 9 4.121 -7.990 -18.618 1.00 44.31 H new ATOM 0 HG13 ILE A 9 2.445 -8.054 -18.111 1.00 44.31 H new ATOM 0 HG21 ILE A 9 5.178 -6.479 -17.177 1.00 2.01 H new ATOM 0 HG22 ILE A 9 4.312 -5.075 -16.509 1.00 2.01 H new ATOM 0 HG23 ILE A 9 3.769 -6.724 -16.118 1.00 2.01 H new ATOM 0 HD11 ILE A 9 2.654 -8.517 -20.504 1.00 10.32 H new ATOM 0 HD12 ILE A 9 1.747 -7.010 -20.236 1.00 10.32 H new ATOM 0 HD13 ILE A 9 3.449 -6.945 -20.752 1.00 10.32 H new ATOM 145 N TYR A 10 0.286 -6.171 -19.421 1.00 34.13 N ATOM 146 CA TYR A 10 -0.748 -7.000 -20.029 1.00 53.34 C ATOM 147 C TYR A 10 -0.247 -7.634 -21.323 1.00 25.32 C ATOM 148 O TYR A 10 0.602 -7.072 -22.016 1.00 31.20 O ATOM 149 CB TYR A 10 -2.000 -6.166 -20.309 1.00 71.42 C ATOM 150 CG TYR A 10 -1.992 -5.498 -21.665 1.00 41.04 C ATOM 151 CD1 TYR A 10 -1.344 -4.284 -21.859 1.00 52.12 C ATOM 152 CD2 TYR A 10 -2.632 -6.080 -22.753 1.00 12.54 C ATOM 153 CE1 TYR A 10 -1.335 -3.669 -23.096 1.00 45.03 C ATOM 154 CE2 TYR A 10 -2.626 -5.473 -23.994 1.00 14.45 C ATOM 155 CZ TYR A 10 -1.977 -4.267 -24.160 1.00 65.53 C ATOM 156 OH TYR A 10 -1.970 -3.659 -25.395 1.00 3.05 O ATOM 0 H TYR A 10 0.545 -5.351 -19.969 1.00 34.13 H new ATOM 0 HA TYR A 10 -0.998 -7.796 -19.328 1.00 53.34 H new ATOM 0 HB2 TYR A 10 -2.878 -6.808 -20.235 1.00 71.42 H new ATOM 0 HB3 TYR A 10 -2.097 -5.402 -19.538 1.00 71.42 H new ATOM 0 HD1 TYR A 10 -0.839 -3.813 -21.029 1.00 52.12 H new ATOM 0 HD2 TYR A 10 -3.143 -7.023 -22.626 1.00 12.54 H new ATOM 0 HE1 TYR A 10 -0.828 -2.725 -23.229 1.00 45.03 H new ATOM 0 HE2 TYR A 10 -3.127 -5.940 -24.829 1.00 14.45 H new ATOM 0 HH TYR A 10 -1.148 -3.135 -25.497 1.00 3.05 H new ATOM 166 N CYS A 11 -0.778 -8.810 -21.642 1.00 43.32 N ATOM 167 CA CYS A 11 -0.386 -9.523 -22.852 1.00 30.23 C ATOM 168 C CYS A 11 -1.546 -10.353 -23.394 1.00 32.14 C ATOM 169 O CYS A 11 -2.106 -11.191 -22.688 1.00 21.10 O ATOM 170 CB CYS A 11 0.815 -10.428 -22.569 1.00 35.42 C ATOM 171 SG CYS A 11 1.662 -11.029 -24.065 1.00 73.24 S ATOM 0 H CYS A 11 -1.481 -9.289 -21.079 1.00 43.32 H new ATOM 0 HA CYS A 11 -0.107 -8.785 -23.605 1.00 30.23 H new ATOM 0 HB2 CYS A 11 1.530 -9.882 -21.954 1.00 35.42 H new ATOM 0 HB3 CYS A 11 0.481 -11.285 -21.985 1.00 35.42 H new ATOM 176 N ASN A 12 -1.901 -10.113 -24.652 1.00 33.23 N ATOM 177 CA ASN A 12 -2.995 -10.838 -25.289 1.00 1.12 C ATOM 178 C ASN A 12 -2.476 -11.723 -26.418 1.00 21.33 C ATOM 179 O ASN A 12 -2.411 -11.300 -27.572 1.00 72.41 O ATOM 180 CB ASN A 12 -4.036 -9.857 -25.832 1.00 71.31 C ATOM 181 CG ASN A 12 -4.618 -8.972 -24.747 1.00 71.01 C ATOM 182 OD1 ASN A 12 -4.495 -7.748 -24.797 1.00 35.11 O ATOM 183 ND2 ASN A 12 -5.256 -9.589 -23.759 1.00 23.00 N ATOM 0 H ASN A 12 -1.448 -9.423 -25.250 1.00 33.23 H new ATOM 0 HA ASN A 12 -3.462 -11.475 -24.538 1.00 1.12 H new ATOM 0 HB2 ASN A 12 -3.578 -9.233 -26.599 1.00 71.31 H new ATOM 0 HB3 ASN A 12 -4.840 -10.414 -26.313 1.00 71.31 H new ATOM 0 HD21 ASN A 12 -5.668 -9.046 -23.001 1.00 23.00 H new ATOM 0 HD22 ASN A 12 -5.334 -10.606 -23.759 1.00 23.00 H new ATOM 190 N ARG A 13 -2.108 -12.954 -26.076 1.00 0.31 N ATOM 191 CA ARG A 13 -1.594 -13.899 -27.060 1.00 53.31 C ATOM 192 C ARG A 13 -2.614 -14.135 -28.171 1.00 4.22 C ATOM 193 O ARG A 13 -2.272 -14.628 -29.246 1.00 20.12 O ATOM 194 CB ARG A 13 -1.240 -15.226 -26.388 1.00 33.35 C ATOM 195 CG ARG A 13 0.148 -15.245 -25.769 1.00 10.40 C ATOM 196 CD ARG A 13 0.322 -16.424 -24.824 1.00 54.44 C ATOM 197 NE ARG A 13 1.533 -17.185 -25.117 1.00 30.24 N ATOM 198 CZ ARG A 13 1.917 -18.250 -24.422 1.00 30.24 C ATOM 199 NH1 ARG A 13 1.188 -18.677 -23.400 1.00 20.31 N ATOM 200 NH2 ARG A 13 3.032 -18.891 -24.749 1.00 2.43 N ATOM 0 H ARG A 13 -2.156 -13.320 -25.125 1.00 0.31 H new ATOM 0 HA ARG A 13 -0.693 -13.472 -27.501 1.00 53.31 H new ATOM 0 HB2 ARG A 13 -1.977 -15.439 -25.613 1.00 33.35 H new ATOM 0 HB3 ARG A 13 -1.311 -16.027 -27.124 1.00 33.35 H new ATOM 0 HG2 ARG A 13 0.898 -15.296 -26.558 1.00 10.40 H new ATOM 0 HG3 ARG A 13 0.318 -14.315 -25.227 1.00 10.40 H new ATOM 0 HD2 ARG A 13 0.361 -16.062 -23.796 1.00 54.44 H new ATOM 0 HD3 ARG A 13 -0.545 -17.080 -24.899 1.00 54.44 H new ATOM 0 HE ARG A 13 2.116 -16.883 -25.898 1.00 30.24 H new ATOM 0 HH11 ARG A 13 0.330 -18.187 -23.146 1.00 20.31 H new ATOM 0 HH12 ARG A 13 1.485 -19.495 -22.868 1.00 20.31 H new ATOM 0 HH21 ARG A 13 3.595 -18.566 -25.535 1.00 2.43 H new ATOM 0 HH22 ARG A 13 3.326 -19.709 -24.215 1.00 2.43 H new ATOM 214 N ARG A 14 -3.866 -13.780 -27.903 1.00 0.22 N ATOM 215 CA ARG A 14 -4.935 -13.955 -28.878 1.00 51.45 C ATOM 216 C ARG A 14 -4.860 -12.886 -29.965 1.00 1.33 C ATOM 217 O ARG A 14 -4.770 -13.197 -31.153 1.00 10.11 O ATOM 218 CB ARG A 14 -6.299 -13.900 -28.188 1.00 1.14 C ATOM 219 CG ARG A 14 -6.500 -14.992 -27.150 1.00 33.10 C ATOM 220 CD ARG A 14 -7.564 -14.606 -26.134 1.00 74.44 C ATOM 221 NE ARG A 14 -8.399 -15.744 -25.757 1.00 51.14 N ATOM 222 CZ ARG A 14 -9.168 -15.765 -24.674 1.00 45.51 C ATOM 223 NH1 ARG A 14 -9.207 -14.715 -23.865 1.00 51.33 N ATOM 224 NH2 ARG A 14 -9.899 -16.837 -24.398 1.00 42.22 N ATOM 0 H ARG A 14 -4.165 -13.369 -27.018 1.00 0.22 H new ATOM 0 HA ARG A 14 -4.810 -14.933 -29.344 1.00 51.45 H new ATOM 0 HB2 ARG A 14 -6.415 -12.928 -27.708 1.00 1.14 H new ATOM 0 HB3 ARG A 14 -7.082 -13.979 -28.942 1.00 1.14 H new ATOM 0 HG2 ARG A 14 -6.788 -15.919 -27.646 1.00 33.10 H new ATOM 0 HG3 ARG A 14 -5.558 -15.185 -26.637 1.00 33.10 H new ATOM 0 HD2 ARG A 14 -7.085 -14.198 -25.244 1.00 74.44 H new ATOM 0 HD3 ARG A 14 -8.192 -13.817 -26.548 1.00 74.44 H new ATOM 0 HE ARG A 14 -8.391 -16.568 -26.358 1.00 51.14 H new ATOM 0 HH11 ARG A 14 -8.646 -13.889 -24.074 1.00 51.33 H new ATOM 0 HH12 ARG A 14 -9.798 -14.733 -23.034 1.00 51.33 H new ATOM 0 HH21 ARG A 14 -9.871 -17.647 -25.018 1.00 42.22 H new ATOM 0 HH22 ARG A 14 -10.489 -16.852 -23.566 1.00 42.22 H new ATOM 238 N THR A 15 -4.898 -11.623 -29.549 1.00 61.34 N ATOM 239 CA THR A 15 -4.836 -10.508 -30.486 1.00 20.41 C ATOM 240 C THR A 15 -3.395 -10.074 -30.729 1.00 72.34 C ATOM 241 O THR A 15 -3.143 -9.059 -31.376 1.00 55.35 O ATOM 242 CB THR A 15 -5.645 -9.301 -29.976 1.00 2.31 C ATOM 243 OG1 THR A 15 -5.462 -8.183 -30.852 1.00 71.34 O ATOM 244 CG2 THR A 15 -5.219 -8.921 -28.566 1.00 2.42 C ATOM 0 H THR A 15 -4.971 -11.347 -28.570 1.00 61.34 H new ATOM 0 HA THR A 15 -5.270 -10.857 -31.423 1.00 20.41 H new ATOM 0 HB THR A 15 -6.699 -9.580 -29.958 1.00 2.31 H new ATOM 0 HG1 THR A 15 -4.784 -8.402 -31.525 1.00 71.34 H new ATOM 0 HG21 THR A 15 -5.804 -8.066 -28.227 1.00 2.42 H new ATOM 0 HG22 THR A 15 -5.386 -9.764 -27.896 1.00 2.42 H new ATOM 0 HG23 THR A 15 -4.161 -8.660 -28.564 1.00 2.42 H new ATOM 252 N GLY A 16 -2.451 -10.851 -30.207 1.00 32.42 N ATOM 253 CA GLY A 16 -1.047 -10.530 -30.379 1.00 65.42 C ATOM 254 C GLY A 16 -0.733 -9.090 -30.025 1.00 31.33 C ATOM 255 O GLY A 16 -0.493 -8.264 -30.905 1.00 64.12 O ATOM 0 H GLY A 16 -2.634 -11.697 -29.668 1.00 32.42 H new ATOM 0 HA2 GLY A 16 -0.447 -11.193 -29.756 1.00 65.42 H new ATOM 0 HA3 GLY A 16 -0.759 -10.718 -31.413 1.00 65.42 H new ATOM 259 N LYS A 17 -0.737 -8.787 -28.731 1.00 51.11 N ATOM 260 CA LYS A 17 -0.452 -7.437 -28.261 1.00 4.34 C ATOM 261 C LYS A 17 -0.186 -7.429 -26.759 1.00 12.35 C ATOM 262 O LYS A 17 -1.020 -7.872 -25.968 1.00 63.31 O ATOM 263 CB LYS A 17 -1.619 -6.503 -28.588 1.00 10.11 C ATOM 264 CG LYS A 17 -2.696 -6.478 -27.517 1.00 53.45 C ATOM 265 CD LYS A 17 -3.887 -5.636 -27.944 1.00 51.15 C ATOM 266 CE LYS A 17 -5.002 -5.684 -26.911 1.00 55.45 C ATOM 267 NZ LYS A 17 -6.199 -4.913 -27.351 1.00 22.31 N ATOM 0 H LYS A 17 -0.935 -9.459 -27.989 1.00 51.11 H new ATOM 0 HA LYS A 17 0.443 -7.083 -28.773 1.00 4.34 H new ATOM 0 HB2 LYS A 17 -1.236 -5.492 -28.730 1.00 10.11 H new ATOM 0 HB3 LYS A 17 -2.066 -6.810 -29.534 1.00 10.11 H new ATOM 0 HG2 LYS A 17 -3.025 -7.496 -27.307 1.00 53.45 H new ATOM 0 HG3 LYS A 17 -2.281 -6.080 -26.591 1.00 53.45 H new ATOM 0 HD2 LYS A 17 -3.570 -4.604 -28.091 1.00 51.15 H new ATOM 0 HD3 LYS A 17 -4.262 -5.994 -28.903 1.00 51.15 H new ATOM 0 HE2 LYS A 17 -5.284 -6.721 -26.729 1.00 55.45 H new ATOM 0 HE3 LYS A 17 -4.639 -5.282 -25.965 1.00 55.45 H new ATOM 0 HZ1 LYS A 17 -6.937 -4.970 -26.620 1.00 22.31 H new ATOM 0 HZ2 LYS A 17 -5.936 -3.918 -27.500 1.00 22.31 H new ATOM 0 HZ3 LYS A 17 -6.561 -5.312 -28.240 1.00 22.31 H new ATOM 281 N CYS A 18 0.979 -6.921 -26.371 1.00 12.52 N ATOM 282 CA CYS A 18 1.354 -6.853 -24.964 1.00 20.43 C ATOM 283 C CYS A 18 2.043 -5.529 -24.647 1.00 64.31 C ATOM 284 O CYS A 18 2.454 -4.801 -25.550 1.00 62.33 O ATOM 285 CB CYS A 18 2.276 -8.020 -24.604 1.00 3.10 C ATOM 286 SG CYS A 18 1.834 -9.593 -25.409 1.00 35.24 S ATOM 0 H CYS A 18 1.680 -6.550 -27.012 1.00 12.52 H new ATOM 0 HA CYS A 18 0.444 -6.920 -24.368 1.00 20.43 H new ATOM 0 HB2 CYS A 18 3.298 -7.759 -24.878 1.00 3.10 H new ATOM 0 HB3 CYS A 18 2.261 -8.161 -23.523 1.00 3.10 H new ATOM 291 N GLN A 19 2.166 -5.226 -23.359 1.00 40.50 N ATOM 292 CA GLN A 19 2.805 -3.989 -22.924 1.00 21.33 C ATOM 293 C GLN A 19 2.777 -3.868 -21.404 1.00 23.13 C ATOM 294 O GLN A 19 1.953 -4.493 -20.736 1.00 72.25 O ATOM 295 CB GLN A 19 2.111 -2.782 -23.556 1.00 45.43 C ATOM 296 CG GLN A 19 2.024 -1.578 -22.632 1.00 54.44 C ATOM 297 CD GLN A 19 1.306 -0.404 -23.270 1.00 23.02 C ATOM 298 OE1 GLN A 19 0.413 0.194 -22.668 1.00 62.55 O ATOM 299 NE2 GLN A 19 1.694 -0.067 -24.494 1.00 42.12 N ATOM 0 H GLN A 19 1.832 -5.819 -22.599 1.00 40.50 H new ATOM 0 HA GLN A 19 3.845 -4.013 -23.250 1.00 21.33 H new ATOM 0 HB2 GLN A 19 2.648 -2.497 -24.461 1.00 45.43 H new ATOM 0 HB3 GLN A 19 1.105 -3.070 -23.860 1.00 45.43 H new ATOM 0 HG2 GLN A 19 1.504 -1.863 -21.717 1.00 54.44 H new ATOM 0 HG3 GLN A 19 3.030 -1.272 -22.345 1.00 54.44 H new ATOM 0 HE21 GLN A 19 2.438 -0.590 -24.955 1.00 42.12 H new ATOM 0 HE22 GLN A 19 1.248 0.715 -24.973 1.00 42.12 H new ATOM 308 N ARG A 20 3.683 -3.060 -20.863 1.00 25.43 N ATOM 309 CA ARG A 20 3.764 -2.859 -19.421 1.00 54.21 C ATOM 310 C ARG A 20 3.494 -1.401 -19.060 1.00 44.23 C ATOM 311 O ARG A 20 4.092 -0.488 -19.632 1.00 75.41 O ATOM 312 CB ARG A 20 5.140 -3.278 -18.902 1.00 20.13 C ATOM 313 CG ARG A 20 5.930 -2.138 -18.280 1.00 51.34 C ATOM 314 CD ARG A 20 7.223 -2.633 -17.652 1.00 60.20 C ATOM 315 NE ARG A 20 8.363 -1.795 -18.013 1.00 2.12 N ATOM 316 CZ ARG A 20 9.623 -2.107 -17.731 1.00 62.35 C ATOM 317 NH1 ARG A 20 9.903 -3.233 -17.090 1.00 21.14 N ATOM 318 NH2 ARG A 20 10.607 -1.293 -18.093 1.00 15.11 N ATOM 0 H ARG A 20 4.371 -2.534 -21.401 1.00 25.43 H new ATOM 0 HA ARG A 20 3.002 -3.480 -18.950 1.00 54.21 H new ATOM 0 HB2 ARG A 20 5.014 -4.068 -18.162 1.00 20.13 H new ATOM 0 HB3 ARG A 20 5.716 -3.701 -19.725 1.00 20.13 H new ATOM 0 HG2 ARG A 20 6.157 -1.393 -19.042 1.00 51.34 H new ATOM 0 HG3 ARG A 20 5.322 -1.644 -17.522 1.00 51.34 H new ATOM 0 HD2 ARG A 20 7.115 -2.651 -16.567 1.00 60.20 H new ATOM 0 HD3 ARG A 20 7.411 -3.658 -17.971 1.00 60.20 H new ATOM 0 HE ARG A 20 8.182 -0.922 -18.509 1.00 2.12 H new ATOM 0 HH11 ARG A 20 9.150 -3.862 -16.812 1.00 21.14 H new ATOM 0 HH12 ARG A 20 10.871 -3.470 -16.875 1.00 21.14 H new ATOM 0 HH21 ARG A 20 10.396 -0.427 -18.588 1.00 15.11 H new ATOM 0 HH22 ARG A 20 11.574 -1.534 -17.876 1.00 15.11 H new ATOM 332 N PHE A 21 2.591 -1.189 -18.109 1.00 24.14 N ATOM 333 CA PHE A 21 2.242 0.158 -17.672 1.00 73.34 C ATOM 334 C PHE A 21 3.076 0.572 -16.464 1.00 23.10 C ATOM 335 O PHE A 21 2.993 1.709 -16.001 1.00 23.33 O ATOM 336 CB PHE A 21 0.753 0.235 -17.329 1.00 33.13 C ATOM 337 CG PHE A 21 -0.148 -0.072 -18.491 1.00 45.43 C ATOM 338 CD1 PHE A 21 0.178 -1.073 -19.391 1.00 70.53 C ATOM 339 CD2 PHE A 21 -1.319 0.643 -18.684 1.00 60.35 C ATOM 340 CE1 PHE A 21 -0.648 -1.358 -20.462 1.00 74.40 C ATOM 341 CE2 PHE A 21 -2.149 0.362 -19.753 1.00 54.00 C ATOM 342 CZ PHE A 21 -1.813 -0.639 -20.644 1.00 12.24 C ATOM 0 H PHE A 21 2.087 -1.933 -17.626 1.00 24.14 H new ATOM 0 HA PHE A 21 2.456 0.845 -18.490 1.00 73.34 H new ATOM 0 HB2 PHE A 21 0.539 -0.463 -16.519 1.00 33.13 H new ATOM 0 HB3 PHE A 21 0.525 1.234 -16.957 1.00 33.13 H new ATOM 0 HD1 PHE A 21 1.088 -1.638 -19.254 1.00 70.53 H new ATOM 0 HD2 PHE A 21 -1.586 1.428 -17.992 1.00 60.35 H new ATOM 0 HE1 PHE A 21 -0.383 -2.142 -21.156 1.00 74.40 H new ATOM 0 HE2 PHE A 21 -3.060 0.925 -19.892 1.00 54.00 H new ATOM 0 HZ PHE A 21 -2.460 -0.859 -21.481 1.00 12.24 H new TER 352 PHE A 21