USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 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= -0.302 K(o=-0.3,f=-3.4!) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.505! USER MOD Single : A 12 MET CE :methyl -133:sc= -0.635 (180deg=-1.34) USER MOD Single : A 14 THR OG1 : rot 150:sc= -0.628 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.123 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 9.610 15.399 1.264 1.00 0.00 N ATOM 2 CA GLU A 1 10.631 16.389 1.714 1.00 0.00 C ATOM 3 C GLU A 1 11.708 16.562 0.640 1.00 0.00 C ATOM 4 O GLU A 1 11.757 17.563 -0.048 1.00 0.00 O ATOM 5 CB GLU A 1 11.231 15.788 2.987 1.00 0.00 C ATOM 6 CG GLU A 1 10.605 16.455 4.213 1.00 0.00 C ATOM 7 CD GLU A 1 10.384 15.408 5.306 1.00 0.00 C ATOM 8 OE1 GLU A 1 11.051 14.387 5.266 1.00 0.00 O ATOM 9 OE2 GLU A 1 9.550 15.644 6.166 1.00 0.00 O ATOM 0 H1 GLU A 1 8.884 15.290 2.001 1.00 0.00 H new ATOM 0 H2 GLU A 1 9.165 15.734 0.386 1.00 0.00 H new ATOM 0 H3 GLU A 1 10.069 14.482 1.091 1.00 0.00 H new ATOM 0 HA GLU A 1 10.201 17.375 1.893 1.00 0.00 H new ATOM 0 HB2 GLU A 1 11.051 14.713 3.014 1.00 0.00 H new ATOM 0 HB3 GLU A 1 12.312 15.931 2.995 1.00 0.00 H new ATOM 0 HG2 GLU A 1 11.256 17.248 4.581 1.00 0.00 H new ATOM 0 HG3 GLU A 1 9.657 16.920 3.943 1.00 0.00 H new ATOM 18 N ASN A 2 12.572 15.595 0.490 1.00 0.00 N ATOM 19 CA ASN A 2 13.645 15.705 -0.540 1.00 0.00 C ATOM 20 C ASN A 2 13.440 14.651 -1.632 1.00 0.00 C ATOM 21 O ASN A 2 14.202 13.714 -1.755 1.00 0.00 O ATOM 22 CB ASN A 2 14.948 15.446 0.217 1.00 0.00 C ATOM 23 CG ASN A 2 16.003 16.466 -0.217 1.00 0.00 C ATOM 24 OD1 ASN A 2 15.749 17.295 -1.067 1.00 0.00 O ATOM 25 ND2 ASN A 2 17.185 16.438 0.336 1.00 0.00 N ATOM 0 H ASN A 2 12.581 14.733 1.036 1.00 0.00 H new ATOM 0 HA ASN A 2 13.646 16.677 -1.033 1.00 0.00 H new ATOM 0 HB2 ASN A 2 14.777 15.518 1.291 1.00 0.00 H new ATOM 0 HB3 ASN A 2 15.302 14.434 0.018 1.00 0.00 H new ATOM 0 HD21 ASN A 2 17.896 17.113 0.054 1.00 0.00 H new ATOM 0 HD22 ASN A 2 17.398 15.741 1.050 1.00 0.00 H new ATOM 32 N PHE A 3 12.414 14.799 -2.427 1.00 0.00 N ATOM 33 CA PHE A 3 12.160 13.805 -3.510 1.00 0.00 C ATOM 34 C PHE A 3 11.958 12.409 -2.915 1.00 0.00 C ATOM 35 O PHE A 3 12.203 12.180 -1.747 1.00 0.00 O ATOM 36 CB PHE A 3 13.415 13.841 -4.383 1.00 0.00 C ATOM 37 CG PHE A 3 13.017 13.921 -5.837 1.00 0.00 C ATOM 38 CD1 PHE A 3 12.451 15.097 -6.344 1.00 0.00 C ATOM 39 CD2 PHE A 3 13.216 12.819 -6.678 1.00 0.00 C ATOM 40 CE1 PHE A 3 12.084 15.170 -7.693 1.00 0.00 C ATOM 41 CE2 PHE A 3 12.848 12.893 -8.027 1.00 0.00 C ATOM 42 CZ PHE A 3 12.282 14.069 -8.535 1.00 0.00 C ATOM 0 H PHE A 3 11.742 15.564 -2.373 1.00 0.00 H new ATOM 0 HA PHE A 3 11.260 14.038 -4.080 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.031 14.699 -4.116 1.00 0.00 H new ATOM 0 HB3 PHE A 3 14.017 12.949 -4.209 1.00 0.00 H new ATOM 0 HD1 PHE A 3 12.298 15.947 -5.695 1.00 0.00 H new ATOM 0 HD2 PHE A 3 13.653 11.912 -6.286 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.648 16.077 -8.085 1.00 0.00 H new ATOM 0 HE2 PHE A 3 13.001 12.043 -8.676 1.00 0.00 H new ATOM 0 HZ PHE A 3 11.998 14.127 -9.576 1.00 0.00 H new ATOM 52 N ALA A 4 11.514 11.473 -3.709 1.00 0.00 N ATOM 53 CA ALA A 4 11.295 10.092 -3.190 1.00 0.00 C ATOM 54 C ALA A 4 10.166 10.088 -2.154 1.00 0.00 C ATOM 55 O ALA A 4 9.878 11.093 -1.536 1.00 0.00 O ATOM 56 CB ALA A 4 12.621 9.699 -2.538 1.00 0.00 C ATOM 0 H ALA A 4 11.293 11.605 -4.696 1.00 0.00 H new ATOM 0 HA ALA A 4 11.006 9.396 -3.978 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.541 8.691 -2.130 1.00 0.00 H new ATOM 0 HB2 ALA A 4 13.415 9.727 -3.284 1.00 0.00 H new ATOM 0 HB3 ALA A 4 12.853 10.398 -1.735 1.00 0.00 H new ATOM 62 N GLY A 5 9.526 8.968 -1.963 1.00 0.00 N ATOM 63 CA GLY A 5 8.418 8.904 -0.968 1.00 0.00 C ATOM 64 C GLY A 5 7.074 8.998 -1.693 1.00 0.00 C ATOM 65 O GLY A 5 6.444 10.037 -1.719 1.00 0.00 O ATOM 0 H GLY A 5 9.722 8.095 -2.452 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.475 7.973 -0.404 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.513 9.718 -0.249 1.00 0.00 H new ATOM 69 N GLY A 6 6.629 7.921 -2.279 1.00 0.00 N ATOM 70 CA GLY A 6 5.325 7.949 -3.000 1.00 0.00 C ATOM 71 C GLY A 6 4.868 6.516 -3.288 1.00 0.00 C ATOM 72 O GLY A 6 5.619 5.574 -3.134 1.00 0.00 O ATOM 0 H GLY A 6 7.112 7.023 -2.290 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.577 8.467 -2.400 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.425 8.504 -3.933 1.00 0.00 H new ATOM 76 N CYS A 7 3.642 6.345 -3.701 1.00 0.00 N ATOM 77 CA CYS A 7 3.140 4.972 -3.998 1.00 0.00 C ATOM 78 C CYS A 7 2.145 5.010 -5.162 1.00 0.00 C ATOM 79 O CYS A 7 2.123 5.942 -5.942 1.00 0.00 O ATOM 80 CB CYS A 7 2.440 4.522 -2.715 1.00 0.00 C ATOM 81 SG CYS A 7 3.648 4.393 -1.370 1.00 0.00 S ATOM 0 H CYS A 7 2.966 7.095 -3.846 1.00 0.00 H new ATOM 0 HA CYS A 7 3.943 4.294 -4.288 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.659 5.233 -2.447 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.954 3.559 -2.873 1.00 0.00 H new ATOM 86 N ALA A 8 1.319 4.005 -5.284 1.00 0.00 N ATOM 87 CA ALA A 8 0.327 3.989 -6.398 1.00 0.00 C ATOM 88 C ALA A 8 -1.024 4.527 -5.913 1.00 0.00 C ATOM 89 O ALA A 8 -1.142 5.031 -4.813 1.00 0.00 O ATOM 90 CB ALA A 8 0.207 2.523 -6.811 1.00 0.00 C ATOM 0 H ALA A 8 1.288 3.197 -4.662 1.00 0.00 H new ATOM 0 HA ALA A 8 0.637 4.618 -7.232 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.508 2.433 -7.629 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.180 2.156 -7.138 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.137 1.933 -5.962 1.00 0.00 H new ATOM 96 N THR A 9 -2.039 4.428 -6.729 1.00 0.00 N ATOM 97 CA THR A 9 -3.385 4.940 -6.328 1.00 0.00 C ATOM 98 C THR A 9 -3.679 4.625 -4.855 1.00 0.00 C ATOM 99 O THR A 9 -3.278 5.350 -3.966 1.00 0.00 O ATOM 100 CB THR A 9 -4.384 4.227 -7.249 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.668 4.230 -6.640 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.940 2.781 -7.494 1.00 0.00 C ATOM 0 H THR A 9 -1.995 4.013 -7.660 1.00 0.00 H new ATOM 0 HA THR A 9 -3.447 6.024 -6.426 1.00 0.00 H new ATOM 0 HB THR A 9 -4.425 4.751 -8.204 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.309 3.777 -7.226 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.657 2.286 -8.149 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.957 2.777 -7.964 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.890 2.250 -6.544 1.00 0.00 H new ATOM 110 N GLY A 10 -4.388 3.560 -4.585 1.00 0.00 N ATOM 111 CA GLY A 10 -4.711 3.221 -3.169 1.00 0.00 C ATOM 112 C GLY A 10 -3.648 2.278 -2.603 1.00 0.00 C ATOM 113 O GLY A 10 -3.954 1.211 -2.114 1.00 0.00 O ATOM 0 H GLY A 10 -4.756 2.913 -5.282 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.759 4.131 -2.570 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.693 2.751 -3.113 1.00 0.00 H new ATOM 117 N PHE A 11 -2.404 2.670 -2.661 1.00 0.00 N ATOM 118 CA PHE A 11 -1.315 1.829 -2.139 1.00 0.00 C ATOM 119 C PHE A 11 -0.946 2.315 -0.730 1.00 0.00 C ATOM 120 O PHE A 11 -0.576 3.457 -0.540 1.00 0.00 O ATOM 121 CB PHE A 11 -0.184 2.130 -3.110 1.00 0.00 C ATOM 122 CG PHE A 11 -0.011 1.027 -4.140 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.051 0.713 -5.025 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.211 0.348 -4.242 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.865 -0.273 -6.005 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.391 -0.640 -5.215 1.00 0.00 C ATOM 127 CZ PHE A 11 0.354 -0.949 -6.098 1.00 0.00 C ATOM 0 H PHE A 11 -2.101 3.559 -3.059 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.553 0.768 -2.065 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.384 3.073 -3.619 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.746 2.258 -2.556 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.996 1.230 -4.952 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.018 0.589 -3.566 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.666 -0.510 -6.689 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.333 -1.165 -5.284 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.494 -1.710 -6.852 1.00 0.00 H new ATOM 137 N MET A 12 -1.050 1.471 0.258 1.00 0.00 N ATOM 138 CA MET A 12 -0.713 1.907 1.644 1.00 0.00 C ATOM 139 C MET A 12 0.699 1.452 2.015 1.00 0.00 C ATOM 140 O MET A 12 1.008 0.276 2.004 1.00 0.00 O ATOM 141 CB MET A 12 -1.749 1.222 2.535 1.00 0.00 C ATOM 142 CG MET A 12 -1.933 2.030 3.822 1.00 0.00 C ATOM 143 SD MET A 12 -3.376 3.109 3.655 1.00 0.00 S ATOM 144 CE MET A 12 -4.635 1.809 3.674 1.00 0.00 C ATOM 0 H MET A 12 -1.353 0.501 0.168 1.00 0.00 H new ATOM 0 HA MET A 12 -0.734 2.991 1.752 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.699 1.138 2.007 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.426 0.209 2.773 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.064 1.358 4.670 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.042 2.625 4.021 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.344 1.977 2.864 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.157 0.838 3.542 1.00 0.00 H new ATOM 0 HE3 MET A 12 -5.163 1.827 4.628 1.00 0.00 H new ATOM 154 N ARG A 13 1.560 2.376 2.346 1.00 0.00 N ATOM 155 CA ARG A 13 2.953 2.000 2.719 1.00 0.00 C ATOM 156 C ARG A 13 2.935 0.890 3.772 1.00 0.00 C ATOM 157 O ARG A 13 2.277 0.995 4.788 1.00 0.00 O ATOM 158 CB ARG A 13 3.568 3.275 3.295 1.00 0.00 C ATOM 159 CG ARG A 13 4.923 3.533 2.632 1.00 0.00 C ATOM 160 CD ARG A 13 4.734 4.462 1.430 1.00 0.00 C ATOM 161 NE ARG A 13 5.260 5.781 1.879 1.00 0.00 N ATOM 162 CZ ARG A 13 4.463 6.813 1.950 1.00 0.00 C ATOM 163 NH1 ARG A 13 3.846 7.235 0.880 1.00 0.00 N ATOM 164 NH2 ARG A 13 4.284 7.421 3.090 1.00 0.00 N ATOM 0 H ARG A 13 1.358 3.375 2.374 1.00 0.00 H new ATOM 0 HA ARG A 13 3.521 1.623 1.868 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.902 4.121 3.126 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.692 3.177 4.373 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.611 3.983 3.348 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.368 2.591 2.311 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.277 4.096 0.559 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.684 4.531 1.145 1.00 0.00 H new ATOM 0 HE ARG A 13 6.244 5.878 2.131 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.986 6.759 -0.011 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.223 8.041 0.935 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.766 7.090 3.926 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.662 8.227 3.146 1.00 0.00 H new ATOM 178 N THR A 14 3.656 -0.172 3.538 1.00 0.00 N ATOM 179 CA THR A 14 3.683 -1.286 4.527 1.00 0.00 C ATOM 180 C THR A 14 4.809 -1.057 5.537 1.00 0.00 C ATOM 181 O THR A 14 5.848 -0.520 5.209 1.00 0.00 O ATOM 182 CB THR A 14 3.949 -2.543 3.696 1.00 0.00 C ATOM 183 OG1 THR A 14 5.291 -2.527 3.232 1.00 0.00 O ATOM 184 CG2 THR A 14 2.994 -2.578 2.502 1.00 0.00 C ATOM 0 H THR A 14 4.227 -0.316 2.705 1.00 0.00 H new ATOM 0 HA THR A 14 2.756 -1.365 5.095 1.00 0.00 H new ATOM 0 HB THR A 14 3.789 -3.428 4.312 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.616 -3.447 3.139 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.184 -3.474 1.910 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.964 -2.591 2.860 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.152 -1.694 1.884 1.00 0.00 H new ATOM 192 N ALA A 15 4.607 -1.454 6.765 1.00 0.00 N ATOM 193 CA ALA A 15 5.660 -1.255 7.802 1.00 0.00 C ATOM 194 C ALA A 15 7.036 -1.631 7.247 1.00 0.00 C ATOM 195 O ALA A 15 8.046 -1.090 7.649 1.00 0.00 O ATOM 196 CB ALA A 15 5.270 -2.190 8.947 1.00 0.00 C ATOM 0 H ALA A 15 3.756 -1.909 7.095 1.00 0.00 H new ATOM 0 HA ALA A 15 5.725 -0.216 8.126 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.999 -2.102 9.753 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.283 -1.917 9.319 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.250 -3.218 8.586 1.00 0.00 H new ATOM 202 N ASP A 16 7.084 -2.555 6.329 1.00 0.00 N ATOM 203 CA ASP A 16 8.398 -2.961 5.752 1.00 0.00 C ATOM 204 C ASP A 16 8.963 -1.831 4.889 1.00 0.00 C ATOM 205 O ASP A 16 10.122 -1.831 4.525 1.00 0.00 O ATOM 206 CB ASP A 16 8.095 -4.192 4.897 1.00 0.00 C ATOM 207 CG ASP A 16 8.990 -5.350 5.339 1.00 0.00 C ATOM 208 OD1 ASP A 16 8.882 -5.753 6.485 1.00 0.00 O ATOM 209 OD2 ASP A 16 9.769 -5.815 4.524 1.00 0.00 O ATOM 0 H ASP A 16 6.273 -3.046 5.953 1.00 0.00 H new ATOM 0 HA ASP A 16 9.140 -3.176 6.521 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.046 -4.470 4.998 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.265 -3.968 3.844 1.00 0.00 H new ATOM 214 N GLY A 17 8.149 -0.865 4.560 1.00 0.00 N ATOM 215 CA GLY A 17 8.634 0.269 3.724 1.00 0.00 C ATOM 216 C GLY A 17 8.281 0.010 2.259 1.00 0.00 C ATOM 217 O GLY A 17 9.105 0.157 1.379 1.00 0.00 O ATOM 0 H GLY A 17 7.168 -0.813 4.835 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.180 1.202 4.059 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.713 0.381 3.835 1.00 0.00 H new ATOM 221 N ARG A 18 7.064 -0.378 1.989 1.00 0.00 N ATOM 222 CA ARG A 18 6.674 -0.646 0.575 1.00 0.00 C ATOM 223 C ARG A 18 5.251 -0.156 0.301 1.00 0.00 C ATOM 224 O ARG A 18 4.426 -0.074 1.187 1.00 0.00 O ATOM 225 CB ARG A 18 6.741 -2.164 0.426 1.00 0.00 C ATOM 226 CG ARG A 18 8.124 -2.662 0.848 1.00 0.00 C ATOM 227 CD ARG A 18 9.173 -2.158 -0.146 1.00 0.00 C ATOM 228 NE ARG A 18 10.424 -2.023 0.648 1.00 0.00 N ATOM 229 CZ ARG A 18 11.500 -1.539 0.090 1.00 0.00 C ATOM 230 NH1 ARG A 18 11.693 -1.690 -1.191 1.00 0.00 N ATOM 231 NH2 ARG A 18 12.379 -0.903 0.813 1.00 0.00 N ATOM 0 H ARG A 18 6.328 -0.520 2.681 1.00 0.00 H new ATOM 0 HA ARG A 18 7.328 -0.129 -0.128 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.972 -2.634 1.039 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.542 -2.447 -0.608 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.359 -2.308 1.852 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.135 -3.751 0.883 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.303 -2.858 -0.971 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.877 -1.204 -0.582 1.00 0.00 H new ATOM 0 HE ARG A 18 10.441 -2.308 1.627 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.003 -2.186 -1.756 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.534 -1.312 -1.628 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.226 -0.784 1.814 1.00 0.00 H new ATOM 0 HH22 ARG A 18 13.220 -0.525 0.377 1.00 0.00 H new ATOM 245 N CYS A 19 4.961 0.158 -0.929 1.00 0.00 N ATOM 246 CA CYS A 19 3.599 0.633 -1.289 1.00 0.00 C ATOM 247 C CYS A 19 2.731 -0.560 -1.705 1.00 0.00 C ATOM 248 O CYS A 19 3.070 -1.301 -2.606 1.00 0.00 O ATOM 249 CB CYS A 19 3.839 1.569 -2.470 1.00 0.00 C ATOM 250 SG CYS A 19 4.916 2.932 -1.958 1.00 0.00 S ATOM 0 H CYS A 19 5.617 0.105 -1.708 1.00 0.00 H new ATOM 0 HA CYS A 19 3.081 1.128 -0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.296 1.021 -3.294 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.890 1.960 -2.835 1.00 0.00 H new ATOM 255 N LYS A 20 1.614 -0.753 -1.058 1.00 0.00 N ATOM 256 CA LYS A 20 0.731 -1.901 -1.423 1.00 0.00 C ATOM 257 C LYS A 20 -0.716 -1.426 -1.582 1.00 0.00 C ATOM 258 O LYS A 20 -1.235 -0.734 -0.733 1.00 0.00 O ATOM 259 CB LYS A 20 0.846 -2.877 -0.252 1.00 0.00 C ATOM 260 CG LYS A 20 1.502 -4.175 -0.730 1.00 0.00 C ATOM 261 CD LYS A 20 1.304 -5.265 0.325 1.00 0.00 C ATOM 262 CE LYS A 20 1.749 -6.615 -0.244 1.00 0.00 C ATOM 263 NZ LYS A 20 1.875 -7.507 0.942 1.00 0.00 N ATOM 0 H LYS A 20 1.274 -0.168 -0.295 1.00 0.00 H new ATOM 0 HA LYS A 20 1.021 -2.360 -2.368 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.437 -2.432 0.549 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.142 -3.086 0.159 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.065 -4.488 -1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.565 -4.014 -0.907 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.879 -5.028 1.220 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.256 -5.312 0.623 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.020 -7.004 -0.955 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.697 -6.527 -0.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.177 -8.453 0.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.580 -7.115 1.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.956 -7.577 1.423 1.00 0.00 H new ATOM 277 N PRO A 21 -1.322 -1.820 -2.667 1.00 0.00 N ATOM 278 CA PRO A 21 -2.720 -1.428 -2.936 1.00 0.00 C ATOM 279 C PRO A 21 -3.703 -2.203 -2.065 1.00 0.00 C ATOM 280 O PRO A 21 -3.558 -3.386 -1.826 1.00 0.00 O ATOM 281 CB PRO A 21 -2.911 -1.728 -4.416 1.00 0.00 C ATOM 282 CG PRO A 21 -1.864 -2.740 -4.763 1.00 0.00 C ATOM 283 CD PRO A 21 -0.770 -2.666 -3.725 1.00 0.00 C ATOM 0 HA PRO A 21 -2.911 -0.381 -2.700 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.911 -2.116 -4.611 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.797 -0.825 -5.016 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.296 -3.740 -4.788 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.459 -2.543 -5.756 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.514 -3.656 -3.348 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.142 -2.237 -4.140 1.00 0.00 H new ATOM 291 N THR A 22 -4.701 -1.520 -1.580 1.00 0.00 N ATOM 292 CA THR A 22 -5.717 -2.165 -0.705 1.00 0.00 C ATOM 293 C THR A 22 -6.744 -2.919 -1.553 1.00 0.00 C ATOM 294 O THR A 22 -7.233 -3.964 -1.172 1.00 0.00 O ATOM 295 CB THR A 22 -6.376 -0.997 0.035 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.291 -0.347 -0.836 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.304 0.005 0.482 1.00 0.00 C ATOM 0 H THR A 22 -4.858 -0.528 -1.756 1.00 0.00 H new ATOM 0 HA THR A 22 -5.283 -2.895 -0.021 1.00 0.00 H new ATOM 0 HB THR A 22 -6.904 -1.376 0.910 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.716 0.400 -0.365 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.778 0.834 1.008 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.598 -0.491 1.148 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.774 0.385 -0.392 1.00 0.00 H new ATOM 305 N PHE A 23 -7.073 -2.396 -2.700 1.00 0.00 N ATOM 306 CA PHE A 23 -8.068 -3.080 -3.576 1.00 0.00 C ATOM 307 C PHE A 23 -7.361 -4.076 -4.500 1.00 0.00 C ATOM 308 O PHE A 23 -6.159 -3.950 -4.665 1.00 0.00 O ATOM 309 CB PHE A 23 -8.713 -1.958 -4.391 1.00 0.00 C ATOM 310 CG PHE A 23 -9.880 -1.383 -3.623 1.00 0.00 C ATOM 311 CD1 PHE A 23 -11.035 -2.150 -3.427 1.00 0.00 C ATOM 312 CD2 PHE A 23 -9.807 -0.083 -3.110 1.00 0.00 C ATOM 313 CE1 PHE A 23 -12.116 -1.616 -2.714 1.00 0.00 C ATOM 314 CE2 PHE A 23 -10.888 0.451 -2.399 1.00 0.00 C ATOM 315 CZ PHE A 23 -12.043 -0.316 -2.202 1.00 0.00 C ATOM 316 OXT PHE A 23 -8.036 -4.945 -5.027 1.00 0.00 O ATOM 0 H PHE A 23 -6.696 -1.524 -3.071 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.804 -3.644 -3.004 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -7.981 -1.178 -4.598 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -9.051 -2.342 -5.354 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -11.092 -3.152 -3.825 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -8.916 0.508 -3.263 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -13.006 -2.208 -2.559 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -10.831 1.454 -2.003 1.00 0.00 H new ATOM 0 HZ PHE A 23 -12.878 0.096 -1.655 1.00 0.00 H new TER 326 PHE A 23