USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 210 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 SER N :NH3+ 149:sc= 0.0239 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0191 USER MOD Single : A 6 ASN : amide:sc= -0.269 K(o=-0.27,f=-3.7!) USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= -0.0238 (180deg=-0.245) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0.697 K(o=0.7,f=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.0077) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.515 -13.929 0.485 1.00 0.00 N ATOM 2 CA SER A 1 -5.236 -13.451 -0.881 1.00 0.00 C ATOM 3 C SER A 1 -6.243 -12.378 -1.279 1.00 0.00 C ATOM 4 O SER A 1 -7.111 -12.598 -2.123 1.00 0.00 O ATOM 5 CB SER A 1 -5.290 -14.626 -1.856 1.00 0.00 C ATOM 6 OG SER A 1 -4.396 -15.652 -1.457 1.00 0.00 O ATOM 0 H1 SER A 1 -5.236 -14.928 0.567 1.00 0.00 H new ATOM 0 H2 SER A 1 -4.975 -13.361 1.169 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.531 -13.836 0.685 1.00 0.00 H new ATOM 0 HA SER A 1 -4.239 -13.012 -0.912 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.305 -15.020 -1.902 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.034 -14.284 -2.859 1.00 0.00 H new ATOM 0 HG SER A 1 -4.447 -16.396 -2.093 1.00 0.00 H new ATOM 14 N GLU A 2 -6.125 -11.218 -0.650 1.00 0.00 N ATOM 15 CA GLU A 2 -7.018 -10.105 -0.913 1.00 0.00 C ATOM 16 C GLU A 2 -6.239 -8.801 -0.798 1.00 0.00 C ATOM 17 O GLU A 2 -5.131 -8.783 -0.255 1.00 0.00 O ATOM 18 CB GLU A 2 -8.194 -10.129 0.077 1.00 0.00 C ATOM 19 CG GLU A 2 -9.297 -9.126 -0.234 1.00 0.00 C ATOM 20 CD GLU A 2 -9.782 -9.221 -1.666 1.00 0.00 C ATOM 21 OE1 GLU A 2 -10.531 -10.168 -1.986 1.00 0.00 O ATOM 22 OE2 GLU A 2 -9.406 -8.356 -2.483 1.00 0.00 O ATOM 0 H GLU A 2 -5.411 -11.025 0.053 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.423 -10.187 -1.922 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -8.623 -11.131 0.089 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -7.814 -9.933 1.080 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -10.136 -9.292 0.442 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -8.930 -8.117 -0.044 1.00 0.00 H new ATOM 29 N CYS A 3 -6.804 -7.725 -1.317 1.00 0.00 N ATOM 30 CA CYS A 3 -6.153 -6.428 -1.282 1.00 0.00 C ATOM 31 C CYS A 3 -6.143 -5.861 0.133 1.00 0.00 C ATOM 32 O CYS A 3 -6.946 -6.259 0.983 1.00 0.00 O ATOM 33 CB CYS A 3 -6.857 -5.461 -2.233 1.00 0.00 C ATOM 34 SG CYS A 3 -8.640 -5.230 -1.915 1.00 0.00 S ATOM 0 H CYS A 3 -7.718 -7.725 -1.770 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.120 -6.555 -1.605 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.363 -4.491 -2.172 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.729 -5.821 -3.254 1.00 0.00 H new ATOM 39 N VAL A 4 -5.219 -4.943 0.388 1.00 0.00 N ATOM 40 CA VAL A 4 -5.150 -4.270 1.671 1.00 0.00 C ATOM 41 C VAL A 4 -6.130 -3.111 1.688 1.00 0.00 C ATOM 42 O VAL A 4 -6.089 -2.238 0.823 1.00 0.00 O ATOM 43 CB VAL A 4 -3.736 -3.738 1.963 1.00 0.00 C ATOM 44 CG1 VAL A 4 -3.657 -3.172 3.369 1.00 0.00 C ATOM 45 CG2 VAL A 4 -2.700 -4.825 1.773 1.00 0.00 C ATOM 0 H VAL A 4 -4.507 -4.650 -0.281 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.405 -4.998 2.442 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.525 -2.937 1.255 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.649 -2.801 3.556 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.370 -2.354 3.472 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.895 -3.954 4.090 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.709 -4.424 1.985 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.911 -5.651 2.452 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.734 -5.184 0.744 1.00 0.00 H new ATOM 55 N GLU A 5 -7.008 -3.111 2.672 1.00 0.00 N ATOM 56 CA GLU A 5 -8.094 -2.147 2.734 1.00 0.00 C ATOM 57 C GLU A 5 -7.581 -0.741 3.026 1.00 0.00 C ATOM 58 O GLU A 5 -6.447 -0.562 3.479 1.00 0.00 O ATOM 59 CB GLU A 5 -9.100 -2.589 3.795 1.00 0.00 C ATOM 60 CG GLU A 5 -9.744 -3.930 3.491 1.00 0.00 C ATOM 61 CD GLU A 5 -10.313 -4.594 4.721 1.00 0.00 C ATOM 62 OE1 GLU A 5 -11.444 -4.250 5.119 1.00 0.00 O ATOM 63 OE2 GLU A 5 -9.634 -5.472 5.291 1.00 0.00 O ATOM 0 H GLU A 5 -6.991 -3.774 3.447 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.584 -2.112 1.761 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.598 -2.646 4.761 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.879 -1.832 3.885 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.539 -3.789 2.758 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.004 -4.589 3.036 1.00 0.00 H new ATOM 70 N ASN A 6 -8.435 0.247 2.770 1.00 0.00 N ATOM 71 CA ASN A 6 -8.079 1.661 2.896 1.00 0.00 C ATOM 72 C ASN A 6 -7.490 1.984 4.267 1.00 0.00 C ATOM 73 O ASN A 6 -8.021 1.585 5.305 1.00 0.00 O ATOM 74 CB ASN A 6 -9.301 2.554 2.617 1.00 0.00 C ATOM 75 CG ASN A 6 -10.480 2.288 3.547 1.00 0.00 C ATOM 76 OD1 ASN A 6 -10.692 1.166 4.010 1.00 0.00 O ATOM 77 ND2 ASN A 6 -11.272 3.316 3.811 1.00 0.00 N ATOM 0 H ASN A 6 -9.397 0.091 2.468 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.310 1.867 2.152 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.005 3.599 2.710 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.622 2.404 1.586 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.085 3.192 4.414 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.069 4.232 3.412 1.00 0.00 H new ATOM 84 N GLY A 7 -6.367 2.691 4.253 1.00 0.00 N ATOM 85 CA GLY A 7 -5.700 3.067 5.483 1.00 0.00 C ATOM 86 C GLY A 7 -4.689 2.029 5.926 1.00 0.00 C ATOM 87 O GLY A 7 -3.965 2.232 6.901 1.00 0.00 O ATOM 0 H GLY A 7 -5.904 3.013 3.403 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.198 4.025 5.344 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.442 3.207 6.269 1.00 0.00 H new ATOM 91 N GLY A 8 -4.643 0.915 5.205 1.00 0.00 N ATOM 92 CA GLY A 8 -3.709 -0.144 5.527 1.00 0.00 C ATOM 93 C GLY A 8 -2.303 0.158 5.051 1.00 0.00 C ATOM 94 O GLY A 8 -2.079 1.124 4.316 1.00 0.00 O ATOM 0 H GLY A 8 -5.240 0.727 4.399 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.698 -0.299 6.606 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.050 -1.075 5.074 1.00 0.00 H new ATOM 98 N PHE A 9 -1.357 -0.657 5.485 1.00 0.00 N ATOM 99 CA PHE A 9 0.034 -0.507 5.095 1.00 0.00 C ATOM 100 C PHE A 9 0.378 -1.453 3.953 1.00 0.00 C ATOM 101 O PHE A 9 0.023 -2.630 3.979 1.00 0.00 O ATOM 102 CB PHE A 9 0.946 -0.791 6.295 1.00 0.00 C ATOM 103 CG PHE A 9 2.417 -0.812 5.963 1.00 0.00 C ATOM 104 CD1 PHE A 9 3.141 0.365 5.881 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.074 -2.013 5.737 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.490 0.347 5.580 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.423 -2.036 5.434 1.00 0.00 C ATOM 108 CZ PHE A 9 5.130 -0.854 5.356 1.00 0.00 C ATOM 0 H PHE A 9 -1.531 -1.439 6.116 1.00 0.00 H new ATOM 0 HA PHE A 9 0.188 0.517 4.756 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.768 -0.034 7.059 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.669 -1.752 6.728 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.646 1.309 6.054 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.525 -2.941 5.798 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.043 1.273 5.520 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.922 -2.978 5.259 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.184 -0.869 5.120 1.00 0.00 H new ATOM 118 N CYS A 10 1.065 -0.929 2.957 1.00 0.00 N ATOM 119 CA CYS A 10 1.592 -1.748 1.881 1.00 0.00 C ATOM 120 C CYS A 10 3.090 -1.522 1.757 1.00 0.00 C ATOM 121 O CYS A 10 3.555 -0.384 1.764 1.00 0.00 O ATOM 122 CB CYS A 10 0.886 -1.438 0.557 1.00 0.00 C ATOM 123 SG CYS A 10 0.698 0.344 0.203 1.00 0.00 S ATOM 0 H CYS A 10 1.273 0.066 2.870 1.00 0.00 H new ATOM 0 HA CYS A 10 1.407 -2.796 2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.445 -1.901 -0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.101 -1.900 0.568 1.00 0.00 H new ATOM 128 N PRO A 11 3.875 -2.604 1.703 1.00 0.00 N ATOM 129 CA PRO A 11 5.319 -2.514 1.497 1.00 0.00 C ATOM 130 C PRO A 11 5.642 -1.932 0.127 1.00 0.00 C ATOM 131 O PRO A 11 4.777 -1.880 -0.746 1.00 0.00 O ATOM 132 CB PRO A 11 5.796 -3.965 1.608 1.00 0.00 C ATOM 133 CG PRO A 11 4.586 -4.784 1.313 1.00 0.00 C ATOM 134 CD PRO A 11 3.423 -3.996 1.845 1.00 0.00 C ATOM 0 HA PRO A 11 5.806 -1.856 2.217 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.598 -4.174 0.900 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.186 -4.179 2.603 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.483 -4.959 0.242 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.648 -5.761 1.791 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.513 -4.185 1.276 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.207 -4.246 2.884 1.00 0.00 H new ATOM 142 N ASP A 12 6.890 -1.507 -0.041 1.00 0.00 N ATOM 143 CA ASP A 12 7.334 -0.799 -1.242 1.00 0.00 C ATOM 144 C ASP A 12 6.901 -1.512 -2.519 1.00 0.00 C ATOM 145 O ASP A 12 7.390 -2.602 -2.820 1.00 0.00 O ATOM 146 CB ASP A 12 8.855 -0.657 -1.236 1.00 0.00 C ATOM 147 CG ASP A 12 9.361 0.280 -0.163 1.00 0.00 C ATOM 148 OD1 ASP A 12 8.948 1.458 -0.147 1.00 0.00 O ATOM 149 OD2 ASP A 12 10.180 -0.159 0.669 1.00 0.00 O ATOM 0 H ASP A 12 7.626 -1.643 0.652 1.00 0.00 H new ATOM 0 HA ASP A 12 6.866 0.185 -1.228 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.305 -1.640 -1.093 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.184 -0.295 -2.210 1.00 0.00 H new ATOM 154 N PRO A 13 5.981 -0.893 -3.291 1.00 0.00 N ATOM 155 CA PRO A 13 5.446 -1.472 -4.533 1.00 0.00 C ATOM 156 C PRO A 13 6.534 -1.854 -5.526 1.00 0.00 C ATOM 157 O PRO A 13 6.355 -2.752 -6.347 1.00 0.00 O ATOM 158 CB PRO A 13 4.581 -0.352 -5.113 1.00 0.00 C ATOM 159 CG PRO A 13 4.196 0.472 -3.939 1.00 0.00 C ATOM 160 CD PRO A 13 5.371 0.421 -3.000 1.00 0.00 C ATOM 0 HA PRO A 13 4.904 -2.397 -4.335 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.133 0.236 -5.846 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.704 -0.752 -5.621 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.977 1.498 -4.236 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.298 0.079 -3.463 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.069 1.238 -3.184 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.058 0.497 -1.959 1.00 0.00 H new ATOM 168 N GLU A 14 7.659 -1.164 -5.450 1.00 0.00 N ATOM 169 CA GLU A 14 8.795 -1.464 -6.308 1.00 0.00 C ATOM 170 C GLU A 14 9.311 -2.881 -6.048 1.00 0.00 C ATOM 171 O GLU A 14 9.650 -3.607 -6.980 1.00 0.00 O ATOM 172 CB GLU A 14 9.919 -0.438 -6.094 1.00 0.00 C ATOM 173 CG GLU A 14 10.549 -0.479 -4.711 1.00 0.00 C ATOM 174 CD GLU A 14 11.509 0.664 -4.471 1.00 0.00 C ATOM 175 OE1 GLU A 14 11.061 1.731 -4.006 1.00 0.00 O ATOM 176 OE2 GLU A 14 12.716 0.502 -4.737 1.00 0.00 O ATOM 0 H GLU A 14 7.811 -0.391 -4.802 1.00 0.00 H new ATOM 0 HA GLU A 14 8.463 -1.404 -7.345 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.696 -0.607 -6.839 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.521 0.561 -6.270 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.762 -0.451 -3.957 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.077 -1.424 -4.585 1.00 0.00 H new ATOM 183 N LYS A 15 9.355 -3.272 -4.781 1.00 0.00 N ATOM 184 CA LYS A 15 9.909 -4.564 -4.401 1.00 0.00 C ATOM 185 C LYS A 15 8.816 -5.612 -4.179 1.00 0.00 C ATOM 186 O LYS A 15 8.917 -6.734 -4.672 1.00 0.00 O ATOM 187 CB LYS A 15 10.763 -4.418 -3.137 1.00 0.00 C ATOM 188 CG LYS A 15 11.440 -5.710 -2.687 1.00 0.00 C ATOM 189 CD LYS A 15 12.572 -6.120 -3.620 1.00 0.00 C ATOM 190 CE LYS A 15 13.704 -5.096 -3.627 1.00 0.00 C ATOM 191 NZ LYS A 15 14.281 -4.892 -2.271 1.00 0.00 N ATOM 0 H LYS A 15 9.014 -2.713 -3.999 1.00 0.00 H new ATOM 0 HA LYS A 15 10.533 -4.910 -5.225 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.528 -3.663 -3.314 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.133 -4.050 -2.327 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.831 -5.581 -1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.700 -6.509 -2.642 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.962 -7.090 -3.313 1.00 0.00 H new ATOM 0 HD3 LYS A 15 12.184 -6.239 -4.632 1.00 0.00 H new ATOM 0 HE2 LYS A 15 14.488 -5.427 -4.308 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.331 -4.146 -4.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.184 -4.382 -2.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 13.620 -4.336 -1.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 14.443 -5.815 -1.820 1.00 0.00 H new ATOM 205 N MET A 16 7.768 -5.244 -3.450 1.00 0.00 N ATOM 206 CA MET A 16 6.743 -6.207 -3.057 1.00 0.00 C ATOM 207 C MET A 16 5.500 -6.101 -3.929 1.00 0.00 C ATOM 208 O MET A 16 4.514 -6.801 -3.698 1.00 0.00 O ATOM 209 CB MET A 16 6.346 -6.020 -1.588 1.00 0.00 C ATOM 210 CG MET A 16 7.451 -6.351 -0.594 1.00 0.00 C ATOM 211 SD MET A 16 8.697 -5.054 -0.459 1.00 0.00 S ATOM 212 CE MET A 16 9.797 -5.780 0.755 1.00 0.00 C ATOM 0 H MET A 16 7.605 -4.292 -3.121 1.00 0.00 H new ATOM 0 HA MET A 16 7.178 -7.197 -3.192 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.035 -4.986 -1.437 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.481 -6.648 -1.375 1.00 0.00 H new ATOM 0 HG2 MET A 16 7.008 -6.524 0.387 1.00 0.00 H new ATOM 0 HG3 MET A 16 7.935 -7.281 -0.894 1.00 0.00 H new ATOM 0 HE1 MET A 16 10.625 -5.098 0.950 1.00 0.00 H new ATOM 0 HE2 MET A 16 9.250 -5.960 1.680 1.00 0.00 H new ATOM 0 HE3 MET A 16 10.187 -6.724 0.374 1.00 0.00 H new ATOM 222 N GLY A 17 5.544 -5.230 -4.923 1.00 0.00 N ATOM 223 CA GLY A 17 4.410 -5.061 -5.805 1.00 0.00 C ATOM 224 C GLY A 17 3.357 -4.140 -5.223 1.00 0.00 C ATOM 225 O GLY A 17 3.314 -3.913 -4.014 1.00 0.00 O ATOM 0 H GLY A 17 6.346 -4.636 -5.135 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.752 -4.660 -6.759 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.964 -6.034 -6.010 1.00 0.00 H new ATOM 229 N ASP A 18 2.518 -3.597 -6.087 1.00 0.00 N ATOM 230 CA ASP A 18 1.428 -2.731 -5.660 1.00 0.00 C ATOM 231 C ASP A 18 0.206 -3.568 -5.315 1.00 0.00 C ATOM 232 O ASP A 18 -0.447 -4.120 -6.205 1.00 0.00 O ATOM 233 CB ASP A 18 1.084 -1.733 -6.771 1.00 0.00 C ATOM 234 CG ASP A 18 -0.124 -0.868 -6.457 1.00 0.00 C ATOM 235 OD1 ASP A 18 0.045 0.215 -5.867 1.00 0.00 O ATOM 236 OD2 ASP A 18 -1.250 -1.250 -6.839 1.00 0.00 O ATOM 0 H ASP A 18 2.570 -3.740 -7.096 1.00 0.00 H new ATOM 0 HA ASP A 18 1.741 -2.178 -4.774 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.945 -1.089 -6.949 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.898 -2.280 -7.695 1.00 0.00 H new ATOM 241 N TRP A 19 -0.090 -3.688 -4.030 1.00 0.00 N ATOM 242 CA TRP A 19 -1.255 -4.434 -3.600 1.00 0.00 C ATOM 243 C TRP A 19 -2.014 -3.670 -2.525 1.00 0.00 C ATOM 244 O TRP A 19 -1.553 -3.507 -1.397 1.00 0.00 O ATOM 245 CB TRP A 19 -0.852 -5.837 -3.108 1.00 0.00 C ATOM 246 CG TRP A 19 0.092 -5.852 -1.937 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.318 -5.256 -1.857 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.108 -6.520 -0.685 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.876 -5.488 -0.629 1.00 0.00 N ATOM 250 CE2 TRP A 19 1.025 -6.266 0.107 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.139 -7.303 -0.153 1.00 0.00 C ATOM 252 CZ2 TRP A 19 1.157 -6.766 1.400 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.004 -7.799 1.129 1.00 0.00 C ATOM 254 CH2 TRP A 19 0.137 -7.528 1.893 1.00 0.00 C ATOM 0 H TRP A 19 0.459 -3.280 -3.273 1.00 0.00 H new ATOM 0 HA TRP A 19 -1.920 -4.559 -4.455 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.755 -6.383 -2.835 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.390 -6.377 -3.935 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.780 -4.684 -2.648 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.780 -5.137 -0.314 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.024 -7.515 -0.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 2.036 -6.558 1.992 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -1.792 -8.406 1.549 1.00 0.00 H new ATOM 0 HH2 TRP A 19 0.212 -7.930 2.893 1.00 0.00 H new ATOM 265 N CYS A 20 -3.186 -3.212 -2.907 1.00 0.00 N ATOM 266 CA CYS A 20 -4.080 -2.478 -2.040 1.00 0.00 C ATOM 267 C CYS A 20 -5.475 -2.540 -2.613 1.00 0.00 C ATOM 268 O CYS A 20 -5.653 -2.871 -3.788 1.00 0.00 O ATOM 269 CB CYS A 20 -3.658 -1.014 -1.954 1.00 0.00 C ATOM 270 SG CYS A 20 -2.248 -0.685 -0.850 1.00 0.00 S ATOM 0 H CYS A 20 -3.552 -3.343 -3.850 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.048 -2.921 -1.044 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.406 -0.664 -2.955 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.510 -0.425 -1.616 1.00 0.00 H new ATOM 275 N CYS A 21 -6.469 -2.229 -1.804 1.00 0.00 N ATOM 276 CA CYS A 21 -7.779 -1.994 -2.342 1.00 0.00 C ATOM 277 C CYS A 21 -7.801 -0.551 -2.800 1.00 0.00 C ATOM 278 O CYS A 21 -7.837 0.374 -1.990 1.00 0.00 O ATOM 279 CB CYS A 21 -8.860 -2.242 -1.289 1.00 0.00 C ATOM 280 SG CYS A 21 -8.723 -3.847 -0.429 1.00 0.00 S ATOM 0 H CYS A 21 -6.390 -2.136 -0.791 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.986 -2.675 -3.168 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.819 -1.443 -0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.837 -2.183 -1.768 1.00 0.00 H new ATOM 285 N GLY A 22 -7.745 -0.374 -4.100 1.00 0.00 N ATOM 286 CA GLY A 22 -7.586 0.943 -4.662 1.00 0.00 C ATOM 287 C GLY A 22 -6.189 1.128 -5.213 1.00 0.00 C ATOM 288 O GLY A 22 -5.868 0.619 -6.286 1.00 0.00 O ATOM 0 H GLY A 22 -7.807 -1.126 -4.786 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.318 1.095 -5.455 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.783 1.695 -3.898 1.00 0.00 H new ATOM 292 N ARG A 23 -5.350 1.840 -4.469 1.00 0.00 N ATOM 293 CA ARG A 23 -3.966 2.075 -4.873 1.00 0.00 C ATOM 294 C ARG A 23 -3.043 2.077 -3.660 1.00 0.00 C ATOM 295 O ARG A 23 -3.461 2.454 -2.563 1.00 0.00 O ATOM 296 CB ARG A 23 -3.843 3.419 -5.599 1.00 0.00 C ATOM 297 CG ARG A 23 -4.580 3.480 -6.928 1.00 0.00 C ATOM 298 CD ARG A 23 -4.476 4.856 -7.565 1.00 0.00 C ATOM 299 NE ARG A 23 -3.091 5.225 -7.845 1.00 0.00 N ATOM 300 CZ ARG A 23 -2.645 6.480 -7.888 1.00 0.00 C ATOM 301 NH1 ARG A 23 -3.465 7.496 -7.642 1.00 0.00 N ATOM 302 NH2 ARG A 23 -1.371 6.716 -8.167 1.00 0.00 N ATOM 0 H ARG A 23 -5.605 2.267 -3.578 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.672 1.269 -5.545 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.224 4.207 -4.949 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.788 3.631 -5.772 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.169 2.733 -7.607 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.629 3.228 -6.774 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.050 4.871 -8.492 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.922 5.597 -6.902 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.423 4.474 -8.019 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.444 7.318 -7.418 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.115 8.454 -7.677 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.736 5.939 -8.348 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.026 7.675 -8.201 1.00 0.00 H new ATOM 316 N CYS A 24 -1.795 1.661 -3.856 1.00 0.00 N ATOM 317 CA CYS A 24 -0.787 1.755 -2.808 1.00 0.00 C ATOM 318 C CYS A 24 0.042 3.012 -3.031 1.00 0.00 C ATOM 319 O CYS A 24 0.807 3.113 -3.996 1.00 0.00 O ATOM 320 CB CYS A 24 0.112 0.508 -2.802 1.00 0.00 C ATOM 321 SG CYS A 24 1.522 0.584 -1.638 1.00 0.00 S ATOM 0 H CYS A 24 -1.459 1.256 -4.730 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.280 1.811 -1.837 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.498 -0.361 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.498 0.351 -3.809 1.00 0.00 H new ATOM 326 N ILE A 25 -0.132 3.980 -2.147 1.00 0.00 N ATOM 327 CA ILE A 25 0.512 5.273 -2.282 1.00 0.00 C ATOM 328 C ILE A 25 1.241 5.635 -0.994 1.00 0.00 C ATOM 329 O ILE A 25 0.608 5.872 0.039 1.00 0.00 O ATOM 330 CB ILE A 25 -0.518 6.374 -2.617 1.00 0.00 C ATOM 331 CG1 ILE A 25 -1.294 6.012 -3.888 1.00 0.00 C ATOM 332 CG2 ILE A 25 0.173 7.718 -2.780 1.00 0.00 C ATOM 333 CD1 ILE A 25 -2.323 7.044 -4.295 1.00 0.00 C ATOM 0 H ILE A 25 -0.721 3.891 -1.319 1.00 0.00 H new ATOM 0 HA ILE A 25 1.229 5.206 -3.100 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.225 6.449 -1.790 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.587 5.876 -4.707 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.794 5.055 -3.736 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.568 8.482 -3.016 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.682 7.980 -1.853 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.901 7.657 -3.589 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.829 6.715 -5.203 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.054 7.164 -3.495 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.828 7.997 -4.481 1.00 0.00 H new ATOM 345 N ARG A 26 2.570 5.655 -1.064 1.00 0.00 N ATOM 346 CA ARG A 26 3.416 5.975 0.086 1.00 0.00 C ATOM 347 C ARG A 26 3.178 4.988 1.223 1.00 0.00 C ATOM 348 O ARG A 26 2.967 5.377 2.372 1.00 0.00 O ATOM 349 CB ARG A 26 3.182 7.419 0.553 1.00 0.00 C ATOM 350 CG ARG A 26 3.635 8.461 -0.456 1.00 0.00 C ATOM 351 CD ARG A 26 5.148 8.450 -0.644 1.00 0.00 C ATOM 352 NE ARG A 26 5.579 9.388 -1.679 1.00 0.00 N ATOM 353 CZ ARG A 26 6.802 9.916 -1.747 1.00 0.00 C ATOM 354 NH1 ARG A 26 7.712 9.623 -0.826 1.00 0.00 N ATOM 355 NH2 ARG A 26 7.110 10.743 -2.738 1.00 0.00 N ATOM 0 H ARG A 26 3.091 5.451 -1.917 1.00 0.00 H new ATOM 0 HA ARG A 26 4.457 5.888 -0.224 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.121 7.559 0.757 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.711 7.579 1.492 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.149 8.275 -1.414 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.318 9.450 -0.124 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.632 8.703 0.299 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.473 7.444 -0.909 1.00 0.00 H new ATOM 0 HE ARG A 26 4.902 9.655 -2.394 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.478 8.991 -0.061 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.645 10.030 -0.884 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.412 10.974 -3.445 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.044 11.148 -2.792 1.00 0.00 H new ATOM 369 N ASN A 27 3.207 3.705 0.866 1.00 0.00 N ATOM 370 CA ASN A 27 3.059 2.601 1.816 1.00 0.00 C ATOM 371 C ASN A 27 1.702 2.622 2.509 1.00 0.00 C ATOM 372 O ASN A 27 1.548 2.097 3.615 1.00 0.00 O ATOM 373 CB ASN A 27 4.183 2.609 2.855 1.00 0.00 C ATOM 374 CG ASN A 27 5.550 2.430 2.226 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.266 3.401 1.977 1.00 0.00 O ATOM 376 ND2 ASN A 27 5.906 1.190 1.928 1.00 0.00 N ATOM 0 H ASN A 27 3.335 3.399 -0.099 1.00 0.00 H new ATOM 0 HA ASN A 27 3.125 1.679 1.238 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.159 3.550 3.405 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.011 1.812 3.579 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.802 1.012 1.475 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.284 0.413 2.151 1.00 0.00 H new ATOM 383 N GLU A 28 0.725 3.230 1.861 1.00 0.00 N ATOM 384 CA GLU A 28 -0.632 3.251 2.373 1.00 0.00 C ATOM 385 C GLU A 28 -1.607 2.897 1.263 1.00 0.00 C ATOM 386 O GLU A 28 -1.357 3.182 0.094 1.00 0.00 O ATOM 387 CB GLU A 28 -0.965 4.632 2.954 1.00 0.00 C ATOM 388 CG GLU A 28 -2.384 4.755 3.498 1.00 0.00 C ATOM 389 CD GLU A 28 -2.650 6.101 4.130 1.00 0.00 C ATOM 390 OE1 GLU A 28 -2.860 7.081 3.387 1.00 0.00 O ATOM 391 OE2 GLU A 28 -2.659 6.179 5.376 1.00 0.00 O ATOM 0 H GLU A 28 0.848 3.718 0.974 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.719 2.513 3.171 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.260 4.857 3.755 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.818 5.385 2.179 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.095 4.591 2.688 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.555 3.971 4.236 1.00 0.00 H new ATOM 398 N CYS A 29 -2.724 2.305 1.633 1.00 0.00 N ATOM 399 CA CYS A 29 -3.732 1.924 0.667 1.00 0.00 C ATOM 400 C CYS A 29 -4.854 2.941 0.667 1.00 0.00 C ATOM 401 O CYS A 29 -5.515 3.152 1.684 1.00 0.00 O ATOM 402 CB CYS A 29 -4.286 0.549 1.016 1.00 0.00 C ATOM 403 SG CYS A 29 -3.030 -0.764 1.019 1.00 0.00 S ATOM 0 H CYS A 29 -2.957 2.077 2.600 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.281 1.889 -0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.754 0.594 1.999 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -5.068 0.290 0.302 1.00 0.00 H new ATOM 408 N ARG A 30 -5.060 3.574 -0.474 1.00 0.00 N ATOM 409 CA ARG A 30 -6.062 4.616 -0.586 1.00 0.00 C ATOM 410 C ARG A 30 -7.142 4.213 -1.574 1.00 0.00 C ATOM 411 O ARG A 30 -6.854 3.640 -2.628 1.00 0.00 O ATOM 412 CB ARG A 30 -5.428 5.939 -1.023 1.00 0.00 C ATOM 413 CG ARG A 30 -4.265 6.384 -0.151 1.00 0.00 C ATOM 414 CD ARG A 30 -3.840 7.813 -0.463 1.00 0.00 C ATOM 415 NE ARG A 30 -4.886 8.778 -0.136 1.00 0.00 N ATOM 416 CZ ARG A 30 -4.719 9.813 0.684 1.00 0.00 C ATOM 417 NH1 ARG A 30 -3.557 9.997 1.305 1.00 0.00 N ATOM 418 NH2 ARG A 30 -5.724 10.655 0.893 1.00 0.00 N ATOM 0 H ARG A 30 -4.547 3.384 -1.335 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.513 4.753 0.397 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.081 5.842 -2.052 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.192 6.716 -1.016 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.548 6.310 0.899 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.420 5.712 -0.301 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.937 8.053 0.098 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.590 7.894 -1.521 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.803 8.651 -0.563 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.789 9.343 1.154 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.434 10.792 1.932 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.619 10.507 0.426 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.601 11.450 1.520 1.00 0.00 H new ATOM 432 N ASN A 31 -8.379 4.510 -1.218 1.00 0.00 N ATOM 433 CA ASN A 31 -9.522 4.241 -2.074 1.00 0.00 C ATOM 434 C ASN A 31 -10.616 5.258 -1.796 1.00 0.00 C ATOM 435 O ASN A 31 -10.907 5.568 -0.637 1.00 0.00 O ATOM 436 CB ASN A 31 -10.047 2.821 -1.848 1.00 0.00 C ATOM 437 CG ASN A 31 -11.260 2.503 -2.705 1.00 0.00 C ATOM 438 OD1 ASN A 31 -12.401 2.658 -2.269 1.00 0.00 O ATOM 439 ND2 ASN A 31 -11.027 2.079 -3.937 1.00 0.00 N ATOM 0 H ASN A 31 -8.620 4.945 -0.327 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.209 4.324 -3.115 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -9.254 2.106 -2.067 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -10.307 2.697 -0.797 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -11.807 1.869 -4.560 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -10.068 1.963 -4.263 1.00 0.00 H new ATOM 446 N GLY A 32 -11.207 5.785 -2.852 1.00 0.00 N ATOM 447 CA GLY A 32 -12.243 6.778 -2.707 1.00 0.00 C ATOM 448 C GLY A 32 -12.738 7.259 -4.049 1.00 0.00 C ATOM 449 O GLY A 32 -11.942 7.256 -5.009 1.00 0.00 O ATOM 450 OXT GLY A 32 -13.928 7.621 -4.161 1.00 0.00 O ATOM 0 H GLY A 32 -10.984 5.539 -3.817 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -13.074 6.358 -2.140 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -11.861 7.623 -2.134 1.00 0.00 H new TER 454 GLY A 32