USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 221 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 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.00079) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 123:sc= 0.0374 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00357) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -30.300 26.717 3.147 1.00 0.00 N ATOM 2 CA THR A 1 -29.193 26.320 4.000 1.00 0.00 C ATOM 3 C THR A 1 -29.607 25.157 4.904 1.00 0.00 C ATOM 4 O THR A 1 -28.975 24.102 4.894 1.00 0.00 O ATOM 5 CB THR A 1 -28.726 27.554 4.774 1.00 0.00 C ATOM 6 OG1 THR A 1 -28.052 28.342 3.796 1.00 0.00 O ATOM 7 CG2 THR A 1 -27.639 27.225 5.800 1.00 0.00 C ATOM 0 H1 THR A 1 -30.004 27.507 2.539 1.00 0.00 H new ATOM 0 H2 THR A 1 -30.587 25.913 2.554 1.00 0.00 H new ATOM 0 H3 THR A 1 -31.103 27.016 3.737 1.00 0.00 H new ATOM 0 HA THR A 1 -28.353 25.951 3.411 1.00 0.00 H new ATOM 0 HB THR A 1 -29.578 28.009 5.280 1.00 0.00 H new ATOM 0 HG1 THR A 1 -27.718 29.164 4.212 1.00 0.00 H new ATOM 0 HG21 THR A 1 -27.343 28.135 6.321 1.00 0.00 H new ATOM 0 HG22 THR A 1 -28.025 26.503 6.520 1.00 0.00 H new ATOM 0 HG23 THR A 1 -26.774 26.801 5.290 1.00 0.00 H new ATOM 15 N SER A 2 -30.668 25.388 5.664 1.00 0.00 N ATOM 16 CA SER A 2 -31.174 24.373 6.572 1.00 0.00 C ATOM 17 C SER A 2 -32.287 23.572 5.893 1.00 0.00 C ATOM 18 O SER A 2 -33.010 22.826 6.551 1.00 0.00 O ATOM 19 CB SER A 2 -31.688 25.001 7.869 1.00 0.00 C ATOM 20 OG SER A 2 -31.375 24.205 9.008 1.00 0.00 O ATOM 0 H SER A 2 -31.191 26.264 5.669 1.00 0.00 H new ATOM 0 HA SER A 2 -30.354 23.701 6.825 1.00 0.00 H new ATOM 0 HB2 SER A 2 -31.252 25.993 7.989 1.00 0.00 H new ATOM 0 HB3 SER A 2 -32.768 25.133 7.805 1.00 0.00 H new ATOM 0 HG SER A 2 -31.719 24.641 9.816 1.00 0.00 H new ATOM 26 N SER A 3 -32.388 23.753 4.584 1.00 0.00 N ATOM 27 CA SER A 3 -33.400 23.056 3.809 1.00 0.00 C ATOM 28 C SER A 3 -32.761 21.906 3.027 1.00 0.00 C ATOM 29 O SER A 3 -33.428 20.925 2.703 1.00 0.00 O ATOM 30 CB SER A 3 -34.119 24.012 2.855 1.00 0.00 C ATOM 31 OG SER A 3 -35.453 23.592 2.582 1.00 0.00 O ATOM 0 H SER A 3 -31.786 24.372 4.041 1.00 0.00 H new ATOM 0 HA SER A 3 -34.140 22.650 4.499 1.00 0.00 H new ATOM 0 HB2 SER A 3 -34.135 25.012 3.288 1.00 0.00 H new ATOM 0 HB3 SER A 3 -33.562 24.079 1.921 1.00 0.00 H new ATOM 0 HG SER A 3 -35.878 24.229 1.971 1.00 0.00 H new ATOM 37 N ILE A 4 -31.476 22.067 2.746 1.00 0.00 N ATOM 38 CA ILE A 4 -30.740 21.055 2.008 1.00 0.00 C ATOM 39 C ILE A 4 -30.237 19.986 2.980 1.00 0.00 C ATOM 40 O ILE A 4 -30.597 18.816 2.862 1.00 0.00 O ATOM 41 CB ILE A 4 -29.629 21.700 1.176 1.00 0.00 C ATOM 42 CG1 ILE A 4 -30.213 22.632 0.112 1.00 0.00 C ATOM 43 CG2 ILE A 4 -28.712 20.638 0.567 1.00 0.00 C ATOM 44 CD1 ILE A 4 -30.970 21.840 -0.955 1.00 0.00 C ATOM 0 H ILE A 4 -30.926 22.883 3.016 1.00 0.00 H new ATOM 0 HA ILE A 4 -31.393 20.555 1.293 1.00 0.00 H new ATOM 0 HB ILE A 4 -29.016 22.311 1.839 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -30.885 23.350 0.582 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -29.411 23.204 -0.355 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -27.932 21.124 -0.019 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -28.255 20.051 1.364 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -29.295 19.981 -0.079 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -31.375 22.526 -1.699 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -30.289 21.140 -1.440 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -31.786 21.288 -0.488 1.00 0.00 H new ATOM 56 N VAL A 5 -29.412 20.426 3.919 1.00 0.00 N ATOM 57 CA VAL A 5 -28.857 19.521 4.911 1.00 0.00 C ATOM 58 C VAL A 5 -29.956 18.580 5.409 1.00 0.00 C ATOM 59 O VAL A 5 -29.855 17.364 5.251 1.00 0.00 O ATOM 60 CB VAL A 5 -28.198 20.320 6.037 1.00 0.00 C ATOM 61 CG1 VAL A 5 -27.809 19.408 7.202 1.00 0.00 C ATOM 62 CG2 VAL A 5 -26.986 21.098 5.521 1.00 0.00 C ATOM 0 H VAL A 5 -29.115 21.397 4.014 1.00 0.00 H new ATOM 0 HA VAL A 5 -28.076 18.902 4.469 1.00 0.00 H new ATOM 0 HB VAL A 5 -28.927 21.042 6.406 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -27.343 20.001 7.989 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -28.701 18.920 7.596 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -27.106 18.652 6.853 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -26.536 21.657 6.342 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -26.254 20.402 5.112 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -27.303 21.790 4.741 1.00 0.00 H new ATOM 72 N HIS A 6 -30.980 19.178 6.000 1.00 0.00 N ATOM 73 CA HIS A 6 -32.096 18.409 6.522 1.00 0.00 C ATOM 74 C HIS A 6 -32.472 17.310 5.526 1.00 0.00 C ATOM 75 O HIS A 6 -32.614 16.147 5.903 1.00 0.00 O ATOM 76 CB HIS A 6 -33.273 19.324 6.867 1.00 0.00 C ATOM 77 CG HIS A 6 -34.123 18.825 8.010 1.00 0.00 C ATOM 78 ND1 HIS A 6 -34.099 19.400 9.269 1.00 0.00 N ATOM 79 CD2 HIS A 6 -35.023 17.802 8.072 1.00 0.00 C ATOM 80 CE1 HIS A 6 -34.949 18.744 10.045 1.00 0.00 C ATOM 81 NE2 HIS A 6 -35.520 17.753 9.302 1.00 0.00 N ATOM 0 H HIS A 6 -31.060 20.187 6.129 1.00 0.00 H new ATOM 0 HA HIS A 6 -31.804 17.924 7.453 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -32.890 20.313 7.117 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -33.901 19.440 5.984 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -35.287 17.143 7.258 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -35.154 18.957 11.084 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -36.214 17.085 9.636 1.00 0.00 H new ATOM 90 N LEU A 7 -32.622 17.716 4.274 1.00 0.00 N ATOM 91 CA LEU A 7 -32.978 16.780 3.221 1.00 0.00 C ATOM 92 C LEU A 7 -31.962 15.637 3.195 1.00 0.00 C ATOM 93 O LEU A 7 -32.309 14.487 3.461 1.00 0.00 O ATOM 94 CB LEU A 7 -33.119 17.508 1.883 1.00 0.00 C ATOM 95 CG LEU A 7 -34.331 17.120 1.032 1.00 0.00 C ATOM 96 CD1 LEU A 7 -34.957 18.351 0.376 1.00 0.00 C ATOM 97 CD2 LEU A 7 -33.958 16.049 0.005 1.00 0.00 C ATOM 0 H LEU A 7 -32.503 18.681 3.965 1.00 0.00 H new ATOM 0 HA LEU A 7 -33.953 16.335 3.420 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -33.165 18.579 2.078 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.217 17.329 1.298 1.00 0.00 H new ATOM 0 HG LEU A 7 -35.086 16.688 1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -35.816 18.047 -0.223 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -35.281 19.049 1.148 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -34.221 18.835 -0.265 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -34.836 15.791 -0.587 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.177 16.431 -0.652 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.595 15.161 0.521 1.00 0.00 H new ATOM 109 N CYS A 8 -30.727 15.992 2.874 1.00 0.00 N ATOM 110 CA CYS A 8 -29.658 15.010 2.810 1.00 0.00 C ATOM 111 C CYS A 8 -29.643 14.230 4.126 1.00 0.00 C ATOM 112 O CYS A 8 -29.156 13.102 4.177 1.00 0.00 O ATOM 113 CB CYS A 8 -28.306 15.664 2.519 1.00 0.00 C ATOM 114 SG CYS A 8 -27.915 15.527 0.736 1.00 0.00 S ATOM 0 H CYS A 8 -30.442 16.947 2.655 1.00 0.00 H new ATOM 0 HA CYS A 8 -29.841 14.323 1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -28.329 16.713 2.815 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -27.526 15.183 3.109 1.00 0.00 H new ATOM 0 HG CYS A 8 -26.766 16.087 0.499 1.00 0.00 H new ATOM 120 N ALA A 9 -30.184 14.862 5.157 1.00 0.00 N ATOM 121 CA ALA A 9 -30.239 14.241 6.470 1.00 0.00 C ATOM 122 C ALA A 9 -31.230 13.075 6.437 1.00 0.00 C ATOM 123 O ALA A 9 -31.006 12.047 7.074 1.00 0.00 O ATOM 124 CB ALA A 9 -30.611 15.292 7.517 1.00 0.00 C ATOM 0 H ALA A 9 -30.588 15.797 5.110 1.00 0.00 H new ATOM 0 HA ALA A 9 -29.264 13.838 6.745 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -30.652 14.826 8.502 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -29.861 16.083 7.521 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -31.585 15.717 7.276 1.00 0.00 H new ATOM 130 N ILE A 10 -32.304 13.275 5.687 1.00 0.00 N ATOM 131 CA ILE A 10 -33.330 12.253 5.562 1.00 0.00 C ATOM 132 C ILE A 10 -32.914 11.247 4.487 1.00 0.00 C ATOM 133 O ILE A 10 -32.877 10.044 4.738 1.00 0.00 O ATOM 134 CB ILE A 10 -34.696 12.893 5.310 1.00 0.00 C ATOM 135 CG1 ILE A 10 -35.063 13.864 6.434 1.00 0.00 C ATOM 136 CG2 ILE A 10 -35.772 11.826 5.101 1.00 0.00 C ATOM 137 CD1 ILE A 10 -35.531 13.110 7.680 1.00 0.00 C ATOM 0 H ILE A 10 -32.486 14.129 5.160 1.00 0.00 H new ATOM 0 HA ILE A 10 -33.431 11.699 6.495 1.00 0.00 H new ATOM 0 HB ILE A 10 -34.636 13.474 4.390 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -34.200 14.482 6.682 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -35.850 14.537 6.095 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -36.733 12.308 4.924 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -35.511 11.210 4.240 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -35.839 11.198 5.990 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -35.785 13.824 8.463 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -36.409 12.512 7.435 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -34.733 12.456 8.031 1.00 0.00 H new ATOM 149 N SER A 11 -32.611 11.778 3.311 1.00 0.00 N ATOM 150 CA SER A 11 -32.200 10.942 2.196 1.00 0.00 C ATOM 151 C SER A 11 -31.177 9.906 2.669 1.00 0.00 C ATOM 152 O SER A 11 -31.243 8.741 2.279 1.00 0.00 O ATOM 153 CB SER A 11 -31.615 11.785 1.062 1.00 0.00 C ATOM 154 OG SER A 11 -32.616 12.544 0.390 1.00 0.00 O ATOM 0 H SER A 11 -32.642 12.777 3.106 1.00 0.00 H new ATOM 0 HA SER A 11 -33.080 10.426 1.812 1.00 0.00 H new ATOM 0 HB2 SER A 11 -30.858 12.459 1.464 1.00 0.00 H new ATOM 0 HB3 SER A 11 -31.114 11.133 0.347 1.00 0.00 H new ATOM 0 HG SER A 11 -32.202 13.070 -0.326 1.00 0.00 H new ATOM 160 N LEU A 12 -30.257 10.368 3.502 1.00 0.00 N ATOM 161 CA LEU A 12 -29.222 9.495 4.032 1.00 0.00 C ATOM 162 C LEU A 12 -29.874 8.272 4.678 1.00 0.00 C ATOM 163 O LEU A 12 -29.650 7.143 4.245 1.00 0.00 O ATOM 164 CB LEU A 12 -28.299 10.270 4.975 1.00 0.00 C ATOM 165 CG LEU A 12 -27.444 9.425 5.921 1.00 0.00 C ATOM 166 CD1 LEU A 12 -26.475 8.537 5.138 1.00 0.00 C ATOM 167 CD2 LEU A 12 -26.719 10.306 6.940 1.00 0.00 C ATOM 0 H LEU A 12 -30.206 11.335 3.823 1.00 0.00 H new ATOM 0 HA LEU A 12 -28.584 9.129 3.228 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -27.635 10.890 4.373 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -28.909 10.946 5.574 1.00 0.00 H new ATOM 0 HG LEU A 12 -28.106 8.764 6.481 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -25.879 7.947 5.834 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -27.039 7.869 4.486 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -25.816 9.161 4.535 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -26.118 9.680 7.600 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -26.070 11.009 6.417 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -27.451 10.858 7.530 1.00 0.00 H new ATOM 179 N ASP A 13 -30.669 8.537 5.705 1.00 0.00 N ATOM 180 CA ASP A 13 -31.356 7.472 6.415 1.00 0.00 C ATOM 181 C ASP A 13 -31.878 6.447 5.407 1.00 0.00 C ATOM 182 O ASP A 13 -31.634 5.250 5.551 1.00 0.00 O ATOM 183 CB ASP A 13 -32.551 8.015 7.200 1.00 0.00 C ATOM 184 CG ASP A 13 -32.893 7.241 8.475 1.00 0.00 C ATOM 185 OD1 ASP A 13 -32.280 6.169 8.670 1.00 0.00 O ATOM 186 OD2 ASP A 13 -33.760 7.738 9.226 1.00 0.00 O ATOM 0 H ASP A 13 -30.852 9.475 6.062 1.00 0.00 H new ATOM 0 HA ASP A 13 -30.648 7.016 7.107 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -32.351 9.053 7.466 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -33.425 8.016 6.548 1.00 0.00 H new ATOM 191 N ARG A 14 -32.587 6.954 4.409 1.00 0.00 N ATOM 192 CA ARG A 14 -33.146 6.097 3.377 1.00 0.00 C ATOM 193 C ARG A 14 -32.145 5.003 2.996 1.00 0.00 C ATOM 194 O ARG A 14 -32.524 3.847 2.813 1.00 0.00 O ATOM 195 CB ARG A 14 -33.509 6.903 2.129 1.00 0.00 C ATOM 196 CG ARG A 14 -34.867 6.470 1.572 1.00 0.00 C ATOM 197 CD ARG A 14 -34.971 6.779 0.077 1.00 0.00 C ATOM 198 NE ARG A 14 -35.728 8.034 -0.128 1.00 0.00 N ATOM 199 CZ ARG A 14 -35.646 8.789 -1.232 1.00 0.00 C ATOM 200 NH1 ARG A 14 -34.840 8.421 -2.237 1.00 0.00 N ATOM 201 NH2 ARG A 14 -36.370 9.912 -1.331 1.00 0.00 N ATOM 0 H ARG A 14 -32.787 7.947 4.293 1.00 0.00 H new ATOM 0 HA ARG A 14 -34.052 5.642 3.778 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -33.534 7.965 2.372 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -32.740 6.768 1.368 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -35.008 5.402 1.737 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -35.665 6.983 2.109 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -33.974 6.871 -0.354 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -35.467 5.957 -0.439 1.00 0.00 H new ATOM 0 HE ARG A 14 -36.351 8.344 0.618 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -34.289 7.566 -2.162 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -34.778 8.996 -3.077 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -36.984 10.192 -0.566 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -36.308 10.487 -2.171 1.00 0.00 H new ATOM 215 N TYR A 15 -30.888 5.408 2.887 1.00 0.00 N ATOM 216 CA TYR A 15 -29.831 4.477 2.531 1.00 0.00 C ATOM 217 C TYR A 15 -29.201 3.859 3.781 1.00 0.00 C ATOM 218 O TYR A 15 -27.978 3.819 3.909 1.00 0.00 O ATOM 219 CB TYR A 15 -28.773 5.302 1.796 1.00 0.00 C ATOM 220 CG TYR A 15 -29.321 6.107 0.616 1.00 0.00 C ATOM 221 CD1 TYR A 15 -29.647 5.470 -0.563 1.00 0.00 C ATOM 222 CD2 TYR A 15 -29.490 7.472 0.732 1.00 0.00 C ATOM 223 CE1 TYR A 15 -30.163 6.228 -1.673 1.00 0.00 C ATOM 224 CE2 TYR A 15 -30.006 8.231 -0.378 1.00 0.00 C ATOM 225 CZ TYR A 15 -30.317 7.571 -1.526 1.00 0.00 C ATOM 226 OH TYR A 15 -30.805 8.288 -2.574 1.00 0.00 O ATOM 0 H TYR A 15 -30.578 6.368 3.039 1.00 0.00 H new ATOM 0 HA TYR A 15 -30.225 3.664 1.922 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -28.305 5.986 2.503 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -27.992 4.633 1.435 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -29.515 4.402 -0.654 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -29.235 7.971 1.655 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -30.422 5.741 -2.601 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -30.143 9.299 -0.301 1.00 0.00 H new ATOM 0 HH TYR A 15 -30.862 9.234 -2.325 1.00 0.00 H new ATOM 236 N TRP A 16 -30.064 3.392 4.671 1.00 0.00 N ATOM 237 CA TRP A 16 -29.607 2.778 5.906 1.00 0.00 C ATOM 238 C TRP A 16 -29.998 1.300 5.872 1.00 0.00 C ATOM 239 O TRP A 16 -29.143 0.425 6.000 1.00 0.00 O ATOM 240 CB TRP A 16 -30.165 3.516 7.125 1.00 0.00 C ATOM 241 CG TRP A 16 -29.898 2.811 8.456 1.00 0.00 C ATOM 242 CD1 TRP A 16 -30.789 2.429 9.381 1.00 0.00 C ATOM 243 CD2 TRP A 16 -28.610 2.417 8.976 1.00 0.00 C ATOM 244 NE1 TRP A 16 -30.173 1.820 10.455 1.00 0.00 N ATOM 245 CE2 TRP A 16 -28.806 1.812 10.201 1.00 0.00 C ATOM 246 CE3 TRP A 16 -27.324 2.566 8.430 1.00 0.00 C ATOM 247 CZ2 TRP A 16 -27.760 1.308 10.983 1.00 0.00 C ATOM 248 CZ3 TRP A 16 -26.289 2.057 9.224 1.00 0.00 C ATOM 249 CH2 TRP A 16 -26.469 1.446 10.459 1.00 0.00 C ATOM 0 H TRP A 16 -31.078 3.426 4.561 1.00 0.00 H new ATOM 0 HA TRP A 16 -28.523 2.850 5.994 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -29.731 4.515 7.162 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -31.241 3.640 7.001 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -31.855 2.579 9.297 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -30.635 1.445 11.283 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -27.148 3.036 7.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -27.939 0.838 11.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -25.280 2.146 8.850 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -25.617 1.079 11.012 1.00 0.00 H new ATOM 260 N SER A 17 -31.291 1.066 5.699 1.00 0.00 N ATOM 261 CA SER A 17 -31.806 -0.292 5.646 1.00 0.00 C ATOM 262 C SER A 17 -31.170 -1.047 4.478 1.00 0.00 C ATOM 263 O SER A 17 -30.643 -2.145 4.657 1.00 0.00 O ATOM 264 CB SER A 17 -33.330 -0.298 5.515 1.00 0.00 C ATOM 265 OG SER A 17 -33.914 -1.442 6.132 1.00 0.00 O ATOM 0 H SER A 17 -31.997 1.794 5.594 1.00 0.00 H new ATOM 0 HA SER A 17 -31.547 -0.793 6.579 1.00 0.00 H new ATOM 0 HB2 SER A 17 -33.736 0.606 5.969 1.00 0.00 H new ATOM 0 HB3 SER A 17 -33.603 -0.276 4.460 1.00 0.00 H new ATOM 0 HG SER A 17 -34.888 -1.408 6.028 1.00 0.00 H new ATOM 271 N ILE A 18 -31.239 -0.431 3.307 1.00 0.00 N ATOM 272 CA ILE A 18 -30.677 -1.031 2.110 1.00 0.00 C ATOM 273 C ILE A 18 -29.248 -1.495 2.401 1.00 0.00 C ATOM 274 O ILE A 18 -28.919 -2.664 2.203 1.00 0.00 O ATOM 275 CB ILE A 18 -30.782 -0.067 0.927 1.00 0.00 C ATOM 276 CG1 ILE A 18 -32.240 0.302 0.648 1.00 0.00 C ATOM 277 CG2 ILE A 18 -30.089 -0.641 -0.311 1.00 0.00 C ATOM 278 CD1 ILE A 18 -32.361 1.761 0.203 1.00 0.00 C ATOM 0 H ILE A 18 -31.676 0.479 3.162 1.00 0.00 H new ATOM 0 HA ILE A 18 -31.247 -1.914 1.822 1.00 0.00 H new ATOM 0 HB ILE A 18 -30.262 0.854 1.190 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -32.643 -0.352 -0.125 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -32.838 0.141 1.545 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -30.178 0.064 -1.138 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -29.035 -0.812 -0.092 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -30.560 -1.585 -0.587 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -33.408 1.997 0.011 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -31.980 2.414 0.988 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -31.782 1.913 -0.708 1.00 0.00 H new ATOM 290 N THR A 19 -28.438 -0.556 2.865 1.00 0.00 N ATOM 291 CA THR A 19 -27.052 -0.853 3.185 1.00 0.00 C ATOM 292 C THR A 19 -26.957 -2.155 3.984 1.00 0.00 C ATOM 293 O THR A 19 -26.162 -3.034 3.653 1.00 0.00 O ATOM 294 CB THR A 19 -26.466 0.354 3.919 1.00 0.00 C ATOM 295 OG1 THR A 19 -26.197 1.294 2.882 1.00 0.00 O ATOM 296 CG2 THR A 19 -25.091 0.062 4.523 1.00 0.00 C ATOM 0 H THR A 19 -28.715 0.412 3.027 1.00 0.00 H new ATOM 0 HA THR A 19 -26.464 -1.018 2.282 1.00 0.00 H new ATOM 0 HB THR A 19 -27.150 0.665 4.708 1.00 0.00 H new ATOM 0 HG1 THR A 19 -26.669 2.132 3.070 1.00 0.00 H new ATOM 0 HG21 THR A 19 -24.721 0.952 5.032 1.00 0.00 H new ATOM 0 HG22 THR A 19 -25.174 -0.757 5.238 1.00 0.00 H new ATOM 0 HG23 THR A 19 -24.397 -0.217 3.730 1.00 0.00 H new ATOM 304 N GLN A 20 -27.778 -2.237 5.020 1.00 0.00 N ATOM 305 CA GLN A 20 -27.796 -3.417 5.868 1.00 0.00 C ATOM 306 C GLN A 20 -28.001 -4.675 5.023 1.00 0.00 C ATOM 307 O GLN A 20 -27.155 -5.568 5.018 1.00 0.00 O ATOM 308 CB GLN A 20 -28.875 -3.299 6.947 1.00 0.00 C ATOM 309 CG GLN A 20 -28.671 -4.348 8.042 1.00 0.00 C ATOM 310 CD GLN A 20 -29.898 -4.436 8.952 1.00 0.00 C ATOM 311 OE1 GLN A 20 -29.975 -3.813 9.998 1.00 0.00 O ATOM 312 NE2 GLN A 20 -30.852 -5.244 8.496 1.00 0.00 N ATOM 0 H GLN A 20 -28.436 -1.506 5.292 1.00 0.00 H new ATOM 0 HA GLN A 20 -26.832 -3.495 6.371 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -28.849 -2.301 7.385 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -29.860 -3.424 6.497 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -28.480 -5.320 7.588 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -27.792 -4.094 8.634 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -30.724 -5.736 7.612 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -31.711 -5.371 9.031 1.00 0.00 H new ATOM 321 N ALA A 21 -29.128 -4.706 4.328 1.00 0.00 N ATOM 322 CA ALA A 21 -29.455 -5.841 3.481 1.00 0.00 C ATOM 323 C ALA A 21 -28.216 -6.247 2.681 1.00 0.00 C ATOM 324 O ALA A 21 -28.065 -7.411 2.312 1.00 0.00 O ATOM 325 CB ALA A 21 -30.639 -5.482 2.581 1.00 0.00 C ATOM 0 H ALA A 21 -29.827 -3.963 4.334 1.00 0.00 H new ATOM 0 HA ALA A 21 -29.753 -6.698 4.085 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -30.884 -6.333 1.946 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -31.501 -5.229 3.198 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -30.376 -4.628 1.957 1.00 0.00 H new ATOM 331 N ILE A 22 -27.360 -5.265 2.436 1.00 0.00 N ATOM 332 CA ILE A 22 -26.140 -5.506 1.686 1.00 0.00 C ATOM 333 C ILE A 22 -25.044 -5.981 2.643 1.00 0.00 C ATOM 334 O ILE A 22 -24.406 -7.005 2.402 1.00 0.00 O ATOM 335 CB ILE A 22 -25.755 -4.266 0.877 1.00 0.00 C ATOM 336 CG1 ILE A 22 -26.576 -4.175 -0.411 1.00 0.00 C ATOM 337 CG2 ILE A 22 -24.250 -4.237 0.601 1.00 0.00 C ATOM 338 CD1 ILE A 22 -27.553 -2.999 -0.356 1.00 0.00 C ATOM 0 H ILE A 22 -27.488 -4.301 2.744 1.00 0.00 H new ATOM 0 HA ILE A 22 -26.292 -6.300 0.955 1.00 0.00 H new ATOM 0 HB ILE A 22 -25.990 -3.383 1.472 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -25.908 -4.058 -1.265 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -27.127 -5.103 -0.562 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -24.003 -3.346 0.024 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -23.707 -4.220 1.546 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -23.967 -5.125 0.036 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -28.124 -2.957 -1.283 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -28.235 -3.131 0.484 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -26.997 -2.070 -0.230 1.00 0.00 H new ATOM 350 N GLU A 23 -24.859 -5.214 3.707 1.00 0.00 N ATOM 351 CA GLU A 23 -23.851 -5.543 4.701 1.00 0.00 C ATOM 352 C GLU A 23 -23.906 -7.035 5.038 1.00 0.00 C ATOM 353 O GLU A 23 -22.906 -7.618 5.452 1.00 0.00 O ATOM 354 CB GLU A 23 -24.022 -4.690 5.959 1.00 0.00 C ATOM 355 CG GLU A 23 -22.882 -3.679 6.095 1.00 0.00 C ATOM 356 CD GLU A 23 -21.553 -4.385 6.373 1.00 0.00 C ATOM 357 OE1 GLU A 23 -21.593 -5.404 7.096 1.00 0.00 O ATOM 358 OE2 GLU A 23 -20.528 -3.889 5.857 1.00 0.00 O ATOM 0 H GLU A 23 -25.390 -4.365 3.903 1.00 0.00 H new ATOM 0 HA GLU A 23 -22.869 -5.320 4.282 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -24.976 -4.164 5.919 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -24.049 -5.334 6.838 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -22.801 -3.091 5.181 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -23.104 -2.982 6.903 1.00 0.00 H new ATOM 365 N TYR A 24 -25.085 -7.608 4.849 1.00 0.00 N ATOM 366 CA TYR A 24 -25.284 -9.020 5.129 1.00 0.00 C ATOM 367 C TYR A 24 -24.178 -9.866 4.493 1.00 0.00 C ATOM 368 O TYR A 24 -23.735 -10.854 5.076 1.00 0.00 O ATOM 369 CB TYR A 24 -26.624 -9.392 4.491 1.00 0.00 C ATOM 370 CG TYR A 24 -27.771 -9.536 5.492 1.00 0.00 C ATOM 371 CD1 TYR A 24 -28.255 -8.425 6.153 1.00 0.00 C ATOM 372 CD2 TYR A 24 -28.323 -10.778 5.736 1.00 0.00 C ATOM 373 CE1 TYR A 24 -29.335 -8.561 7.095 1.00 0.00 C ATOM 374 CE2 TYR A 24 -29.403 -10.914 6.679 1.00 0.00 C ATOM 375 CZ TYR A 24 -29.855 -9.799 7.312 1.00 0.00 C ATOM 376 OH TYR A 24 -30.875 -9.927 8.202 1.00 0.00 O ATOM 0 H TYR A 24 -25.912 -7.120 4.505 1.00 0.00 H new ATOM 0 HA TYR A 24 -25.267 -9.204 6.203 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -26.889 -8.631 3.757 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -26.509 -10.331 3.949 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -27.823 -7.453 5.963 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -27.945 -11.648 5.219 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -29.724 -7.699 7.618 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -29.844 -11.880 6.879 1.00 0.00 H new ATOM 0 HH TYR A 24 -31.147 -10.867 8.255 1.00 0.00 H new ATOM 386 N ASN A 25 -23.765 -9.446 3.307 1.00 0.00 N ATOM 387 CA ASN A 25 -22.719 -10.152 2.586 1.00 0.00 C ATOM 388 C ASN A 25 -21.650 -9.154 2.139 1.00 0.00 C ATOM 389 O ASN A 25 -21.583 -8.795 0.964 1.00 0.00 O ATOM 390 CB ASN A 25 -23.277 -10.838 1.337 1.00 0.00 C ATOM 391 CG ASN A 25 -23.490 -12.333 1.582 1.00 0.00 C ATOM 392 OD1 ASN A 25 -22.586 -13.143 1.462 1.00 0.00 O ATOM 393 ND2 ASN A 25 -24.733 -12.653 1.930 1.00 0.00 N ATOM 0 H ASN A 25 -24.135 -8.626 2.827 1.00 0.00 H new ATOM 0 HA ASN A 25 -22.299 -10.904 3.254 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -24.222 -10.374 1.054 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -22.590 -10.697 0.503 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -24.976 -13.626 2.114 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -25.443 -11.925 2.013 1.00 0.00 H new ATOM 400 N LEU A 26 -20.840 -8.732 3.099 1.00 0.00 N ATOM 401 CA LEU A 26 -19.778 -7.782 2.819 1.00 0.00 C ATOM 402 C LEU A 26 -18.450 -8.342 3.334 1.00 0.00 C ATOM 403 O LEU A 26 -17.526 -8.573 2.556 1.00 0.00 O ATOM 404 CB LEU A 26 -20.127 -6.405 3.387 1.00 0.00 C ATOM 405 CG LEU A 26 -19.121 -5.288 3.103 1.00 0.00 C ATOM 406 CD1 LEU A 26 -19.824 -3.935 2.978 1.00 0.00 C ATOM 407 CD2 LEU A 26 -18.016 -5.263 4.161 1.00 0.00 C ATOM 0 H LEU A 26 -20.898 -9.031 4.072 1.00 0.00 H new ATOM 0 HA LEU A 26 -19.668 -7.639 1.744 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -21.096 -6.104 2.988 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -20.242 -6.498 4.467 1.00 0.00 H new ATOM 0 HG LEU A 26 -18.645 -5.494 2.144 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -19.086 -3.159 2.776 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -20.544 -3.973 2.160 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -20.344 -3.708 3.909 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -17.314 -4.460 3.935 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -18.457 -5.094 5.144 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -17.488 -6.217 4.159 1.00 0.00 H new ATOM 419 N LYS A 27 -18.397 -8.542 4.643 1.00 0.00 N ATOM 420 CA LYS A 27 -17.198 -9.070 5.271 1.00 0.00 C ATOM 421 C LYS A 27 -17.570 -10.275 6.138 1.00 0.00 C ATOM 422 O LYS A 27 -17.403 -10.244 7.356 1.00 0.00 O ATOM 423 CB LYS A 27 -16.463 -7.967 6.035 1.00 0.00 C ATOM 424 CG LYS A 27 -15.095 -8.453 6.519 1.00 0.00 C ATOM 425 CD LYS A 27 -14.042 -7.352 6.380 1.00 0.00 C ATOM 426 CE LYS A 27 -14.100 -6.384 7.563 1.00 0.00 C ATOM 427 NZ LYS A 27 -14.942 -5.212 7.234 1.00 0.00 N ATOM 0 H LYS A 27 -19.165 -8.348 5.286 1.00 0.00 H new ATOM 0 HA LYS A 27 -16.497 -9.424 4.515 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -16.337 -7.096 5.392 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -17.063 -7.649 6.888 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -15.164 -8.766 7.561 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -14.791 -9.327 5.943 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -13.050 -7.799 6.320 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -14.203 -6.806 5.451 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -14.503 -6.894 8.438 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -13.093 -6.055 7.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -14.943 -4.549 8.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -14.561 -4.736 6.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -15.915 -5.526 7.044 1.00 0.00 H new