USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=3 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 Set 1.1: A 10 LYS NZ :NH3+ 165:sc= 0.816 (180deg=0) USER MOD Set 1.2: A 11 GLN : amide:sc= 0.72 K(o=1.5,f=-4.2) USER MOD Set 1.3: A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 169:sc= 0 (180deg=-0.154) USER MOD Single : A 24 ASN : amide:sc= 0.45 K(o=0.45,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -8.629 1.300 -4.708 1.00 0.00 N ATOM 11 CA CYS A 2 -7.757 1.231 -3.522 1.00 0.00 C ATOM 12 C CYS A 2 -8.360 1.974 -2.303 1.00 0.00 C ATOM 13 O CYS A 2 -8.701 3.158 -2.445 1.00 0.00 O ATOM 14 CB CYS A 2 -6.383 1.814 -3.890 1.00 0.00 C ATOM 15 SG CYS A 2 -5.151 1.786 -2.557 1.00 0.00 S ATOM 0 HA CYS A 2 -7.657 0.187 -3.225 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.987 1.260 -4.741 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.519 2.845 -4.216 1.00 0.00 H new ATOM 20 N PRO A 3 -8.486 1.336 -1.116 1.00 0.00 N ATOM 21 CA PRO A 3 -8.936 2.005 0.106 1.00 0.00 C ATOM 22 C PRO A 3 -7.881 2.991 0.626 1.00 0.00 C ATOM 23 O PRO A 3 -6.680 2.793 0.438 1.00 0.00 O ATOM 24 CB PRO A 3 -9.221 0.889 1.117 1.00 0.00 C ATOM 25 CG PRO A 3 -8.298 -0.241 0.666 1.00 0.00 C ATOM 26 CD PRO A 3 -8.271 -0.083 -0.851 1.00 0.00 C ATOM 0 HA PRO A 3 -9.829 2.604 -0.075 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.001 1.205 2.137 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.268 0.586 1.096 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.302 -0.145 1.099 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.682 -1.217 0.963 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.317 -0.415 -1.260 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.047 -0.689 -1.319 1.00 0.00 H new ATOM 34 N ARG A 4 -8.334 4.038 1.327 1.00 0.00 N ATOM 35 CA ARG A 4 -7.488 5.133 1.845 1.00 0.00 C ATOM 36 C ARG A 4 -6.774 4.797 3.174 1.00 0.00 C ATOM 37 O ARG A 4 -6.283 5.687 3.875 1.00 0.00 O ATOM 38 CB ARG A 4 -8.324 6.425 1.948 1.00 0.00 C ATOM 39 CG ARG A 4 -8.852 6.891 0.581 1.00 0.00 C ATOM 40 CD ARG A 4 -9.590 8.228 0.703 1.00 0.00 C ATOM 41 NE ARG A 4 -10.084 8.684 -0.608 1.00 0.00 N ATOM 42 CZ ARG A 4 -10.736 9.816 -0.852 1.00 0.00 C ATOM 43 NH1 ARG A 4 -11.020 10.679 0.103 1.00 0.00 N ATOM 44 NH2 ARG A 4 -11.116 10.100 -2.080 1.00 0.00 N ATOM 0 H ARG A 4 -9.321 4.155 1.558 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.679 5.283 1.131 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.165 6.258 2.622 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.715 7.215 2.388 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.022 6.993 -0.118 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.524 6.137 0.171 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.427 8.123 1.394 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.921 8.979 1.124 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.909 8.072 -1.405 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.738 10.487 1.064 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.522 11.539 -0.119 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.910 9.452 -2.840 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.617 10.968 -2.271 1.00 0.00 H new ATOM 58 N ILE A 5 -6.723 3.515 3.540 1.00 0.00 N ATOM 59 CA ILE A 5 -6.024 2.988 4.728 1.00 0.00 C ATOM 60 C ILE A 5 -4.494 3.011 4.531 1.00 0.00 C ATOM 61 O ILE A 5 -3.999 2.751 3.430 1.00 0.00 O ATOM 62 CB ILE A 5 -6.574 1.578 5.069 1.00 0.00 C ATOM 63 CG1 ILE A 5 -6.125 1.138 6.480 1.00 0.00 C ATOM 64 CG2 ILE A 5 -6.200 0.524 4.007 1.00 0.00 C ATOM 65 CD1 ILE A 5 -6.802 -0.145 6.979 1.00 0.00 C ATOM 0 H ILE A 5 -7.183 2.782 3.000 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.220 3.633 5.584 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.662 1.651 5.063 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.045 0.989 6.476 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.333 1.944 7.184 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.610 -0.444 4.295 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.611 0.819 3.041 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.115 0.451 3.933 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.433 -0.387 7.976 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.881 0.004 7.017 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.573 -0.965 6.299 1.00 0.00 H new ATOM 77 N LEU A 6 -3.735 3.315 5.592 1.00 0.00 N ATOM 78 CA LEU A 6 -2.268 3.261 5.571 1.00 0.00 C ATOM 79 C LEU A 6 -1.787 1.808 5.725 1.00 0.00 C ATOM 80 O LEU A 6 -2.266 1.075 6.595 1.00 0.00 O ATOM 81 CB LEU A 6 -1.702 4.183 6.672 1.00 0.00 C ATOM 82 CG LEU A 6 -0.173 4.398 6.610 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.254 5.140 5.333 1.00 0.00 C ATOM 84 CD2 LEU A 6 0.281 5.201 7.837 1.00 0.00 C ATOM 0 H LEU A 6 -4.122 3.606 6.490 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.897 3.621 4.611 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.195 5.153 6.604 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.957 3.764 7.645 1.00 0.00 H new ATOM 0 HG LEU A 6 0.299 3.415 6.600 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.336 5.269 5.332 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.043 4.561 4.459 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.228 6.117 5.302 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.359 5.353 7.794 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.222 6.168 7.845 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.028 4.653 8.745 1.00 0.00 H new ATOM 96 N MET A 7 -0.816 1.403 4.901 1.00 0.00 N ATOM 97 CA MET A 7 -0.241 0.051 4.884 1.00 0.00 C ATOM 98 C MET A 7 1.192 0.114 4.346 1.00 0.00 C ATOM 99 O MET A 7 1.412 0.691 3.281 1.00 0.00 O ATOM 100 CB MET A 7 -1.134 -0.861 4.021 1.00 0.00 C ATOM 101 CG MET A 7 -0.679 -2.328 4.002 1.00 0.00 C ATOM 102 SD MET A 7 -0.733 -3.190 5.597 1.00 0.00 S ATOM 103 CE MET A 7 -2.527 -3.255 5.851 1.00 0.00 C ATOM 0 H MET A 7 -0.396 2.022 4.208 1.00 0.00 H new ATOM 0 HA MET A 7 -0.201 -0.363 5.892 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.157 -0.812 4.394 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.148 -0.480 3.000 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.303 -2.873 3.294 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.342 -2.367 3.623 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.753 -3.920 6.684 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.899 -2.255 6.074 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.009 -3.629 4.948 1.00 0.00 H new ATOM 113 N ARG A 8 2.164 -0.442 5.077 1.00 0.00 N ATOM 114 CA ARG A 8 3.581 -0.453 4.680 1.00 0.00 C ATOM 115 C ARG A 8 3.886 -1.645 3.757 1.00 0.00 C ATOM 116 O ARG A 8 3.284 -2.713 3.893 1.00 0.00 O ATOM 117 CB ARG A 8 4.468 -0.420 5.937 1.00 0.00 C ATOM 118 CG ARG A 8 5.925 -0.078 5.594 1.00 0.00 C ATOM 119 CD ARG A 8 6.749 0.263 6.840 1.00 0.00 C ATOM 120 NE ARG A 8 8.164 0.514 6.499 1.00 0.00 N ATOM 121 CZ ARG A 8 8.676 1.586 5.900 1.00 0.00 C ATOM 122 NH1 ARG A 8 7.933 2.605 5.515 1.00 0.00 N ATOM 123 NH2 ARG A 8 9.971 1.647 5.677 1.00 0.00 N ATOM 0 H ARG A 8 1.990 -0.902 5.970 1.00 0.00 H new ATOM 0 HA ARG A 8 3.806 0.440 4.097 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.077 0.316 6.639 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.429 -1.388 6.436 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.383 -0.922 5.078 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.946 0.766 4.905 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.329 1.143 7.326 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.686 -0.557 7.555 1.00 0.00 H new ATOM 0 HE ARG A 8 8.826 -0.220 6.752 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.925 2.590 5.673 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.366 3.408 5.059 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.575 0.876 5.963 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.372 2.465 5.218 1.00 0.00 H new ATOM 137 N CYS A 9 4.819 -1.472 2.817 1.00 0.00 N ATOM 138 CA CYS A 9 5.074 -2.417 1.720 1.00 0.00 C ATOM 139 C CYS A 9 6.488 -2.326 1.120 1.00 0.00 C ATOM 140 O CYS A 9 7.222 -1.354 1.316 1.00 0.00 O ATOM 141 CB CYS A 9 4.030 -2.146 0.622 1.00 0.00 C ATOM 142 SG CYS A 9 4.121 -0.486 -0.105 1.00 0.00 S ATOM 0 H CYS A 9 5.431 -0.657 2.794 1.00 0.00 H new ATOM 0 HA CYS A 9 4.997 -3.424 2.130 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.154 -2.884 -0.171 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.034 -2.292 1.040 1.00 0.00 H new ATOM 147 N LYS A 10 6.842 -3.356 0.347 1.00 0.00 N ATOM 148 CA LYS A 10 8.016 -3.418 -0.537 1.00 0.00 C ATOM 149 C LYS A 10 7.633 -3.791 -1.989 1.00 0.00 C ATOM 150 O LYS A 10 8.446 -3.628 -2.901 1.00 0.00 O ATOM 151 CB LYS A 10 9.074 -4.367 0.065 1.00 0.00 C ATOM 152 CG LYS A 10 8.672 -5.852 0.116 1.00 0.00 C ATOM 153 CD LYS A 10 9.777 -6.681 0.788 1.00 0.00 C ATOM 154 CE LYS A 10 9.409 -8.168 0.921 1.00 0.00 C ATOM 155 NZ LYS A 10 9.523 -8.913 -0.362 1.00 0.00 N ATOM 0 H LYS A 10 6.292 -4.214 0.317 1.00 0.00 H new ATOM 0 HA LYS A 10 8.456 -2.423 -0.601 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.992 -4.276 -0.515 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.302 -4.034 1.078 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.738 -5.964 0.667 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.493 -6.222 -0.893 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.696 -6.589 0.210 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.981 -6.272 1.778 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.059 -8.632 1.663 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.388 -8.252 1.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.514 -9.935 -0.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.721 -8.669 -0.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.413 -8.656 -0.835 1.00 0.00 H new ATOM 169 N GLN A 11 6.397 -4.255 -2.213 1.00 0.00 N ATOM 170 CA GLN A 11 5.834 -4.639 -3.511 1.00 0.00 C ATOM 171 C GLN A 11 4.293 -4.580 -3.479 1.00 0.00 C ATOM 172 O GLN A 11 3.680 -4.571 -2.413 1.00 0.00 O ATOM 173 CB GLN A 11 6.358 -6.030 -3.920 1.00 0.00 C ATOM 174 CG GLN A 11 6.004 -7.149 -2.923 1.00 0.00 C ATOM 175 CD GLN A 11 6.746 -8.445 -3.241 1.00 0.00 C ATOM 176 OE1 GLN A 11 7.715 -8.808 -2.582 1.00 0.00 O ATOM 177 NE2 GLN A 11 6.362 -9.175 -4.270 1.00 0.00 N ATOM 0 H GLN A 11 5.729 -4.379 -1.453 1.00 0.00 H new ATOM 0 HA GLN A 11 6.159 -3.927 -4.269 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.952 -6.287 -4.898 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.442 -5.982 -4.027 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.252 -6.827 -1.912 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.929 -7.330 -2.946 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.558 -8.887 -4.828 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.869 -10.028 -4.508 1.00 0.00 H new ATOM 186 N ASP A 12 3.653 -4.534 -4.650 1.00 0.00 N ATOM 187 CA ASP A 12 2.204 -4.285 -4.794 1.00 0.00 C ATOM 188 C ASP A 12 1.328 -5.404 -4.200 1.00 0.00 C ATOM 189 O ASP A 12 0.188 -5.159 -3.807 1.00 0.00 O ATOM 190 CB ASP A 12 1.868 -4.138 -6.287 1.00 0.00 C ATOM 191 CG ASP A 12 2.755 -3.132 -7.038 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.860 -1.963 -6.602 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.352 -3.524 -8.070 1.00 0.00 O ATOM 0 H ASP A 12 4.128 -4.670 -5.542 1.00 0.00 H new ATOM 0 HA ASP A 12 1.983 -3.374 -4.238 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.959 -5.113 -6.766 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.827 -3.831 -6.385 1.00 0.00 H new ATOM 198 N SER A 13 1.851 -6.628 -4.111 1.00 0.00 N ATOM 199 CA SER A 13 1.167 -7.771 -3.487 1.00 0.00 C ATOM 200 C SER A 13 1.101 -7.689 -1.945 1.00 0.00 C ATOM 201 O SER A 13 0.371 -8.469 -1.324 1.00 0.00 O ATOM 202 CB SER A 13 1.790 -9.095 -3.958 1.00 0.00 C ATOM 203 OG SER A 13 3.189 -9.166 -3.718 1.00 0.00 O ATOM 0 H SER A 13 2.775 -6.861 -4.475 1.00 0.00 H new ATOM 0 HA SER A 13 0.130 -7.732 -3.822 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.297 -9.923 -3.449 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.603 -9.219 -5.025 1.00 0.00 H new ATOM 0 HG SER A 13 3.532 -10.028 -4.035 1.00 0.00 H new ATOM 209 N ASP A 14 1.806 -6.740 -1.311 1.00 0.00 N ATOM 210 CA ASP A 14 1.634 -6.420 0.117 1.00 0.00 C ATOM 211 C ASP A 14 0.376 -5.558 0.351 1.00 0.00 C ATOM 212 O ASP A 14 -0.166 -5.520 1.459 1.00 0.00 O ATOM 213 CB ASP A 14 2.836 -5.626 0.648 1.00 0.00 C ATOM 214 CG ASP A 14 4.198 -6.322 0.512 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.307 -7.532 0.830 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.172 -5.618 0.156 1.00 0.00 O ATOM 0 H ASP A 14 2.514 -6.170 -1.774 1.00 0.00 H new ATOM 0 HA ASP A 14 1.541 -7.372 0.640 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.880 -4.672 0.122 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.665 -5.402 1.701 1.00 0.00 H new ATOM 221 N CYS A 15 -0.069 -4.841 -0.687 1.00 0.00 N ATOM 222 CA CYS A 15 -1.123 -3.831 -0.631 1.00 0.00 C ATOM 223 C CYS A 15 -2.541 -4.401 -0.825 1.00 0.00 C ATOM 224 O CYS A 15 -2.731 -5.547 -1.249 1.00 0.00 O ATOM 225 CB CYS A 15 -0.792 -2.734 -1.660 1.00 0.00 C ATOM 226 SG CYS A 15 0.764 -1.862 -1.349 1.00 0.00 S ATOM 0 H CYS A 15 0.313 -4.956 -1.626 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.142 -3.410 0.374 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.750 -3.184 -2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.605 -2.008 -1.673 1.00 0.00 H new ATOM 231 N LEU A 16 -3.548 -3.577 -0.504 1.00 0.00 N ATOM 232 CA LEU A 16 -4.970 -3.899 -0.661 1.00 0.00 C ATOM 233 C LEU A 16 -5.375 -3.911 -2.154 1.00 0.00 C ATOM 234 O LEU A 16 -4.591 -3.545 -3.034 1.00 0.00 O ATOM 235 CB LEU A 16 -5.828 -2.920 0.181 1.00 0.00 C ATOM 236 CG LEU A 16 -5.655 -2.915 1.720 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.736 -4.325 2.321 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.379 -2.210 2.208 1.00 0.00 C ATOM 0 H LEU A 16 -3.391 -2.646 -0.119 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.154 -4.905 -0.285 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.626 -1.911 -0.178 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.876 -3.130 -0.033 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.499 -2.327 2.081 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.609 -4.268 3.402 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.708 -4.763 2.093 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.949 -4.948 1.896 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.334 -2.251 3.296 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.505 -2.709 1.790 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.392 -1.169 1.884 1.00 0.00 H new ATOM 250 N ALA A 17 -6.603 -4.338 -2.455 1.00 0.00 N ATOM 251 CA ALA A 17 -7.096 -4.478 -3.829 1.00 0.00 C ATOM 252 C ALA A 17 -7.066 -3.159 -4.620 1.00 0.00 C ATOM 253 O ALA A 17 -7.505 -2.115 -4.130 1.00 0.00 O ATOM 254 CB ALA A 17 -8.518 -5.028 -3.784 1.00 0.00 C ATOM 0 H ALA A 17 -7.290 -4.599 -1.747 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.429 -5.163 -4.352 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.898 -5.137 -4.800 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.517 -6.000 -3.290 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.157 -4.340 -3.230 1.00 0.00 H new ATOM 260 N GLY A 18 -6.550 -3.210 -5.852 1.00 0.00 N ATOM 261 CA GLY A 18 -6.413 -2.055 -6.753 1.00 0.00 C ATOM 262 C GLY A 18 -5.263 -1.105 -6.393 1.00 0.00 C ATOM 263 O GLY A 18 -4.956 -0.206 -7.176 1.00 0.00 O ATOM 0 H GLY A 18 -6.206 -4.078 -6.264 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.264 -2.418 -7.770 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.347 -1.493 -6.749 1.00 0.00 H new ATOM 267 N CYS A 19 -4.626 -1.284 -5.230 1.00 0.00 N ATOM 268 CA CYS A 19 -3.501 -0.448 -4.781 1.00 0.00 C ATOM 269 C CYS A 19 -2.153 -0.805 -5.440 1.00 0.00 C ATOM 270 O CYS A 19 -1.970 -1.906 -5.965 1.00 0.00 O ATOM 271 CB CYS A 19 -3.331 -0.575 -3.263 1.00 0.00 C ATOM 272 SG CYS A 19 -4.774 -0.188 -2.238 1.00 0.00 S ATOM 0 H CYS A 19 -4.877 -2.018 -4.567 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.755 0.569 -5.078 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.022 -1.596 -3.041 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.514 0.079 -2.958 1.00 0.00 H new ATOM 277 N VAL A 20 -1.193 0.115 -5.340 1.00 0.00 N ATOM 278 CA VAL A 20 0.233 -0.071 -5.665 1.00 0.00 C ATOM 279 C VAL A 20 1.101 0.287 -4.458 1.00 0.00 C ATOM 280 O VAL A 20 0.705 1.101 -3.624 1.00 0.00 O ATOM 281 CB VAL A 20 0.699 0.770 -6.877 1.00 0.00 C ATOM 282 CG1 VAL A 20 0.046 0.253 -8.171 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.440 2.282 -6.742 1.00 0.00 C ATOM 0 H VAL A 20 -1.393 1.061 -5.014 1.00 0.00 H new ATOM 0 HA VAL A 20 0.347 -1.123 -5.928 1.00 0.00 H new ATOM 0 HB VAL A 20 1.781 0.646 -6.914 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.384 0.855 -9.015 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.329 -0.787 -8.331 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.038 0.325 -8.085 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.798 2.794 -7.636 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.629 2.459 -6.626 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.968 2.665 -5.869 1.00 0.00 H new ATOM 293 N CYS A 21 2.301 -0.290 -4.377 1.00 0.00 N ATOM 294 CA CYS A 21 3.319 0.113 -3.408 1.00 0.00 C ATOM 295 C CYS A 21 4.136 1.293 -3.959 1.00 0.00 C ATOM 296 O CYS A 21 4.989 1.127 -4.839 1.00 0.00 O ATOM 297 CB CYS A 21 4.203 -1.085 -3.046 1.00 0.00 C ATOM 298 SG CYS A 21 5.360 -0.716 -1.704 1.00 0.00 S ATOM 0 H CYS A 21 2.595 -1.054 -4.986 1.00 0.00 H new ATOM 0 HA CYS A 21 2.837 0.452 -2.491 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.571 -1.924 -2.755 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.763 -1.398 -3.927 1.00 0.00 H new ATOM 303 N GLY A 22 3.854 2.499 -3.455 1.00 0.00 N ATOM 304 CA GLY A 22 4.529 3.749 -3.837 1.00 0.00 C ATOM 305 C GLY A 22 5.991 3.851 -3.352 1.00 0.00 C ATOM 306 O GLY A 22 6.428 3.042 -2.526 1.00 0.00 O ATOM 0 H GLY A 22 3.130 2.639 -2.750 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.511 3.842 -4.923 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.965 4.591 -3.436 1.00 0.00 H new ATOM 310 N PRO A 23 6.752 4.851 -3.846 1.00 0.00 N ATOM 311 CA PRO A 23 8.186 5.007 -3.574 1.00 0.00 C ATOM 312 C PRO A 23 8.497 5.418 -2.125 1.00 0.00 C ATOM 313 O PRO A 23 9.616 5.208 -1.659 1.00 0.00 O ATOM 314 CB PRO A 23 8.668 6.067 -4.573 1.00 0.00 C ATOM 315 CG PRO A 23 7.426 6.921 -4.813 1.00 0.00 C ATOM 316 CD PRO A 23 6.297 5.893 -4.757 1.00 0.00 C ATOM 0 HA PRO A 23 8.701 4.054 -3.692 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.489 6.658 -4.167 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.028 5.614 -5.497 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.311 7.691 -4.051 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.464 7.429 -5.777 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.372 6.347 -4.401 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.091 5.485 -5.746 1.00 0.00 H new ATOM 324 N ASN A 24 7.512 5.951 -1.392 1.00 0.00 N ATOM 325 CA ASN A 24 7.590 6.208 0.054 1.00 0.00 C ATOM 326 C ASN A 24 7.602 4.930 0.928 1.00 0.00 C ATOM 327 O ASN A 24 7.813 5.018 2.142 1.00 0.00 O ATOM 328 CB ASN A 24 6.432 7.141 0.462 1.00 0.00 C ATOM 329 CG ASN A 24 5.025 6.582 0.239 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.822 5.508 -0.313 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.006 7.304 0.665 1.00 0.00 N ATOM 0 H ASN A 24 6.616 6.223 -1.797 1.00 0.00 H new ATOM 0 HA ASN A 24 8.552 6.685 0.240 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.543 7.388 1.518 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.526 8.073 -0.095 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.052 6.967 0.534 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.172 8.199 1.125 1.00 0.00 H new ATOM 338 N GLY A 25 7.358 3.750 0.339 1.00 0.00 N ATOM 339 CA GLY A 25 7.265 2.464 1.043 1.00 0.00 C ATOM 340 C GLY A 25 5.880 2.176 1.631 1.00 0.00 C ATOM 341 O GLY A 25 5.753 1.244 2.424 1.00 0.00 O ATOM 0 H GLY A 25 7.216 3.662 -0.667 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.529 1.663 0.352 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.001 2.447 1.847 1.00 0.00 H new ATOM 345 N PHE A 26 4.854 2.956 1.268 1.00 0.00 N ATOM 346 CA PHE A 26 3.461 2.736 1.668 1.00 0.00 C ATOM 347 C PHE A 26 2.527 2.562 0.458 1.00 0.00 C ATOM 348 O PHE A 26 2.796 3.021 -0.655 1.00 0.00 O ATOM 349 CB PHE A 26 2.982 3.885 2.570 1.00 0.00 C ATOM 350 CG PHE A 26 3.683 3.966 3.914 1.00 0.00 C ATOM 351 CD1 PHE A 26 3.176 3.251 5.015 1.00 0.00 C ATOM 352 CD2 PHE A 26 4.824 4.775 4.078 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.796 3.348 6.273 1.00 0.00 C ATOM 354 CE2 PHE A 26 5.450 4.867 5.334 1.00 0.00 C ATOM 355 CZ PHE A 26 4.937 4.155 6.433 1.00 0.00 C ATOM 0 H PHE A 26 4.974 3.777 0.674 1.00 0.00 H new ATOM 0 HA PHE A 26 3.423 1.803 2.230 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.126 4.828 2.042 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.911 3.774 2.739 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.305 2.624 4.893 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.219 5.326 3.237 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.397 2.803 7.116 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.327 5.486 5.455 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.418 4.228 7.397 1.00 0.00 H new ATOM 365 N CYS A 27 1.404 1.885 0.689 1.00 0.00 N ATOM 366 CA CYS A 27 0.381 1.595 -0.318 1.00 0.00 C ATOM 367 C CYS A 27 -0.490 2.816 -0.667 1.00 0.00 C ATOM 368 O CYS A 27 -0.789 3.655 0.189 1.00 0.00 O ATOM 369 CB CYS A 27 -0.487 0.442 0.190 1.00 0.00 C ATOM 370 SG CYS A 27 0.441 -1.084 0.505 1.00 0.00 S ATOM 0 H CYS A 27 1.172 1.511 1.609 1.00 0.00 H new ATOM 0 HA CYS A 27 0.888 1.318 -1.243 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.984 0.751 1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.268 0.237 -0.542 1.00 0.00 H new ATOM 375 N GLY A 28 -0.937 2.881 -1.926 1.00 0.00 N ATOM 376 CA GLY A 28 -1.871 3.882 -2.464 1.00 0.00 C ATOM 377 C GLY A 28 -2.189 3.669 -3.945 1.00 0.00 C ATOM 378 O GLY A 28 -2.508 4.671 -4.623 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.114 2.510 -4.411 1.00 0.00 O ATOM 0 H GLY A 28 -0.645 2.206 -2.633 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.798 3.851 -1.891 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.446 4.877 -2.329 1.00 0.00 H new