USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 242 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 24 ASN :FLIP amide:sc= 0.067 F(o=-6.2,f=-5.6) USER MOD Set 1.2: A 28 ASN : amide:sc= -5.69! C(o=-5.6!,f=-6.2!) USER MOD Set 2.1: A 16 GLN : amide:sc= -0.333 X(o=-0.33,f=-0.31) USER MOD Set 2.2: A 20 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.295) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -153:sc= 0.429 (180deg=0.131) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.776 K(o=-0.78,f=-2) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.114 USER MOD Single : A 11 THR OG1 : rot -13:sc= 0.434 USER MOD Single : A 15 LYS NZ :NH3+ -108:sc= -0.172 (180deg=-1.39) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -22.247 1.595 -2.667 1.00 0.00 N ATOM 2 CA HIS A 1 -22.453 2.995 -2.312 1.00 0.00 C ATOM 3 C HIS A 1 -21.347 3.488 -1.384 1.00 0.00 C ATOM 4 O HIS A 1 -20.673 4.476 -1.676 1.00 0.00 O ATOM 5 CB HIS A 1 -23.816 3.178 -1.643 1.00 0.00 C ATOM 6 CG HIS A 1 -24.315 4.589 -1.677 1.00 0.00 C ATOM 7 ND1 HIS A 1 -24.871 5.164 -2.800 1.00 0.00 N ATOM 8 CD2 HIS A 1 -24.342 5.542 -0.716 1.00 0.00 C ATOM 9 CE1 HIS A 1 -25.217 6.410 -2.530 1.00 0.00 C ATOM 10 NE2 HIS A 1 -24.906 6.664 -1.271 1.00 0.00 N ATOM 0 H1 HIS A 1 -22.682 1.404 -3.592 1.00 0.00 H new ATOM 0 H2 HIS A 1 -21.227 1.396 -2.716 1.00 0.00 H new ATOM 0 H3 HIS A 1 -22.685 0.986 -1.946 1.00 0.00 H new ATOM 0 HA HIS A 1 -22.424 3.585 -3.228 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -24.543 2.532 -2.136 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -23.749 2.850 -0.606 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -23.986 5.439 0.298 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -25.676 7.103 -3.220 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -25.060 7.550 -0.790 1.00 0.00 H new ATOM 19 N SER A 2 -21.167 2.794 -0.265 1.00 0.00 N ATOM 20 CA SER A 2 -20.146 3.165 0.708 1.00 0.00 C ATOM 21 C SER A 2 -18.824 2.468 0.400 1.00 0.00 C ATOM 22 O SER A 2 -18.191 1.895 1.286 1.00 0.00 O ATOM 23 CB SER A 2 -20.606 2.807 2.123 1.00 0.00 C ATOM 24 OG SER A 2 -21.630 3.683 2.563 1.00 0.00 O ATOM 0 H SER A 2 -21.714 1.972 -0.010 1.00 0.00 H new ATOM 0 HA SER A 2 -19.993 4.242 0.645 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.969 1.779 2.142 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.760 2.859 2.808 1.00 0.00 H new ATOM 0 HG SER A 2 -21.908 3.433 3.469 1.00 0.00 H new ATOM 30 N ASP A 3 -18.414 2.524 -0.862 1.00 0.00 N ATOM 31 CA ASP A 3 -17.167 1.900 -1.289 1.00 0.00 C ATOM 32 C ASP A 3 -15.964 2.630 -0.700 1.00 0.00 C ATOM 33 O ASP A 3 -14.822 2.206 -0.873 1.00 0.00 O ATOM 34 CB ASP A 3 -17.074 1.887 -2.815 1.00 0.00 C ATOM 35 CG ASP A 3 -18.387 1.508 -3.472 1.00 0.00 C ATOM 36 OD1 ASP A 3 -19.241 0.906 -2.787 1.00 0.00 O ATOM 37 OD2 ASP A 3 -18.561 1.813 -4.670 1.00 0.00 O ATOM 0 H ASP A 3 -18.927 2.995 -1.607 1.00 0.00 H new ATOM 0 HA ASP A 3 -17.161 0.873 -0.924 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -16.767 2.872 -3.166 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.301 1.183 -3.123 1.00 0.00 H new ATOM 42 N ALA A 4 -16.230 3.731 -0.004 1.00 0.00 N ATOM 43 CA ALA A 4 -15.170 4.520 0.611 1.00 0.00 C ATOM 44 C ALA A 4 -14.258 3.644 1.464 1.00 0.00 C ATOM 45 O ALA A 4 -13.037 3.666 1.308 1.00 0.00 O ATOM 46 CB ALA A 4 -15.765 5.640 1.451 1.00 0.00 C ATOM 0 H ALA A 4 -17.170 4.096 0.148 1.00 0.00 H new ATOM 0 HA ALA A 4 -14.569 4.958 -0.186 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -14.962 6.221 1.904 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -16.369 6.289 0.817 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -16.391 5.214 2.235 1.00 0.00 H new ATOM 52 N VAL A 5 -14.858 2.875 2.366 1.00 0.00 N ATOM 53 CA VAL A 5 -14.100 1.991 3.244 1.00 0.00 C ATOM 54 C VAL A 5 -13.258 1.007 2.439 1.00 0.00 C ATOM 55 O VAL A 5 -12.127 0.693 2.809 1.00 0.00 O ATOM 56 CB VAL A 5 -15.029 1.204 4.186 1.00 0.00 C ATOM 57 CG1 VAL A 5 -16.251 0.700 3.433 1.00 0.00 C ATOM 58 CG2 VAL A 5 -14.278 0.050 4.832 1.00 0.00 C ATOM 0 H VAL A 5 -15.868 2.846 2.508 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.443 2.624 3.840 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.369 1.874 4.976 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.896 0.146 4.115 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.800 1.547 3.022 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.934 0.045 2.621 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -14.950 -0.496 5.495 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.907 -0.622 4.058 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.438 0.439 5.407 1.00 0.00 H new ATOM 68 N PHE A 6 -13.818 0.524 1.334 1.00 0.00 N ATOM 69 CA PHE A 6 -13.119 -0.425 0.476 1.00 0.00 C ATOM 70 C PHE A 6 -11.824 0.178 -0.060 1.00 0.00 C ATOM 71 O PHE A 6 -10.745 -0.394 0.101 1.00 0.00 O ATOM 72 CB PHE A 6 -14.017 -0.850 -0.688 1.00 0.00 C ATOM 73 CG PHE A 6 -15.030 -1.894 -0.314 1.00 0.00 C ATOM 74 CD1 PHE A 6 -16.189 -1.544 0.358 1.00 0.00 C ATOM 75 CD2 PHE A 6 -14.821 -3.226 -0.634 1.00 0.00 C ATOM 76 CE1 PHE A 6 -17.123 -2.502 0.704 1.00 0.00 C ATOM 77 CE2 PHE A 6 -15.752 -4.189 -0.291 1.00 0.00 C ATOM 78 CZ PHE A 6 -16.904 -3.827 0.380 1.00 0.00 C ATOM 0 H PHE A 6 -14.753 0.774 1.012 1.00 0.00 H new ATOM 0 HA PHE A 6 -12.871 -1.302 1.073 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.537 0.027 -1.074 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.394 -1.233 -1.496 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.365 -0.510 0.615 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -13.921 -3.515 -1.157 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -18.023 -2.215 1.227 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -15.579 -5.224 -0.548 1.00 0.00 H new ATOM 0 HZ PHE A 6 -17.632 -4.578 0.651 1.00 0.00 H new ATOM 88 N THR A 7 -11.938 1.337 -0.701 1.00 0.00 N ATOM 89 CA THR A 7 -10.778 2.018 -1.263 1.00 0.00 C ATOM 90 C THR A 7 -9.844 2.511 -0.164 1.00 0.00 C ATOM 91 O THR A 7 -8.623 2.468 -0.309 1.00 0.00 O ATOM 92 CB THR A 7 -11.198 3.213 -2.139 1.00 0.00 C ATOM 93 OG1 THR A 7 -10.062 3.729 -2.841 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.820 4.313 -1.292 1.00 0.00 C ATOM 0 H THR A 7 -12.823 1.824 -0.844 1.00 0.00 H new ATOM 0 HA THR A 7 -10.253 1.290 -1.882 1.00 0.00 H new ATOM 0 HB THR A 7 -11.941 2.865 -2.857 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.338 4.488 -3.397 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.109 5.146 -1.933 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.702 3.925 -0.782 1.00 0.00 H new ATOM 0 HG23 THR A 7 -11.096 4.657 -0.553 1.00 0.00 H new ATOM 102 N ASP A 8 -10.427 2.979 0.935 1.00 0.00 N ATOM 103 CA ASP A 8 -9.646 3.479 2.060 1.00 0.00 C ATOM 104 C ASP A 8 -8.654 2.426 2.545 1.00 0.00 C ATOM 105 O ASP A 8 -7.513 2.742 2.879 1.00 0.00 O ATOM 106 CB ASP A 8 -10.571 3.893 3.206 1.00 0.00 C ATOM 107 CG ASP A 8 -9.996 5.025 4.034 1.00 0.00 C ATOM 108 OD1 ASP A 8 -10.009 6.178 3.554 1.00 0.00 O ATOM 109 OD2 ASP A 8 -9.533 4.759 5.163 1.00 0.00 O ATOM 0 H ASP A 8 -11.437 3.022 1.070 1.00 0.00 H new ATOM 0 HA ASP A 8 -9.086 4.351 1.722 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -11.535 4.198 2.799 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.755 3.033 3.850 1.00 0.00 H new ATOM 114 N ASN A 9 -9.099 1.174 2.580 1.00 0.00 N ATOM 115 CA ASN A 9 -8.251 0.075 3.025 1.00 0.00 C ATOM 116 C ASN A 9 -7.169 -0.231 1.993 1.00 0.00 C ATOM 117 O ASN A 9 -6.038 -0.568 2.345 1.00 0.00 O ATOM 118 CB ASN A 9 -9.094 -1.176 3.282 1.00 0.00 C ATOM 119 CG ASN A 9 -9.666 -1.210 4.686 1.00 0.00 C ATOM 120 OD1 ASN A 9 -9.424 -2.149 5.444 1.00 0.00 O ATOM 121 ND2 ASN A 9 -10.430 -0.182 5.038 1.00 0.00 N ATOM 0 H ASN A 9 -10.041 0.896 2.306 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.767 0.377 3.954 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.909 -1.216 2.560 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.481 -2.063 3.121 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -10.843 -0.149 5.970 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.603 0.575 4.376 1.00 0.00 H new ATOM 128 N TYR A 10 -7.524 -0.110 0.719 1.00 0.00 N ATOM 129 CA TYR A 10 -6.585 -0.374 -0.364 1.00 0.00 C ATOM 130 C TYR A 10 -5.457 0.653 -0.371 1.00 0.00 C ATOM 131 O TYR A 10 -4.283 0.304 -0.503 1.00 0.00 O ATOM 132 CB TYR A 10 -7.310 -0.360 -1.711 1.00 0.00 C ATOM 133 CG TYR A 10 -8.505 -1.285 -1.765 1.00 0.00 C ATOM 134 CD1 TYR A 10 -8.570 -2.415 -0.959 1.00 0.00 C ATOM 135 CD2 TYR A 10 -9.568 -1.030 -2.622 1.00 0.00 C ATOM 136 CE1 TYR A 10 -9.660 -3.263 -1.005 1.00 0.00 C ATOM 137 CE2 TYR A 10 -10.662 -1.871 -2.674 1.00 0.00 C ATOM 138 CZ TYR A 10 -10.703 -2.987 -1.863 1.00 0.00 C ATOM 139 OH TYR A 10 -11.791 -3.829 -1.913 1.00 0.00 O ATOM 0 H TYR A 10 -8.455 0.169 0.411 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.152 -1.361 -0.202 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.638 0.657 -1.927 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.607 -0.642 -2.495 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.755 -2.634 -0.285 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.538 -0.158 -3.259 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.695 -4.137 -0.372 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.481 -1.657 -3.345 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.437 -3.491 -2.568 1.00 0.00 H new ATOM 149 N THR A 11 -5.822 1.923 -0.226 1.00 0.00 N ATOM 150 CA THR A 11 -4.843 3.003 -0.215 1.00 0.00 C ATOM 151 C THR A 11 -3.816 2.803 0.893 1.00 0.00 C ATOM 152 O THR A 11 -2.617 2.991 0.684 1.00 0.00 O ATOM 153 CB THR A 11 -5.520 4.374 -0.031 1.00 0.00 C ATOM 154 OG1 THR A 11 -6.398 4.339 1.100 1.00 0.00 O ATOM 155 CG2 THR A 11 -6.305 4.762 -1.276 1.00 0.00 C ATOM 0 H THR A 11 -6.789 2.229 -0.115 1.00 0.00 H new ATOM 0 HA THR A 11 -4.339 2.982 -1.181 1.00 0.00 H new ATOM 0 HB THR A 11 -4.742 5.119 0.136 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.538 3.409 1.377 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.774 5.734 -1.122 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.630 4.816 -2.130 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.074 4.014 -1.469 1.00 0.00 H new ATOM 163 N ARG A 12 -4.293 2.422 2.074 1.00 0.00 N ATOM 164 CA ARG A 12 -3.416 2.197 3.216 1.00 0.00 C ATOM 165 C ARG A 12 -2.599 0.922 3.032 1.00 0.00 C ATOM 166 O ARG A 12 -1.394 0.901 3.288 1.00 0.00 O ATOM 167 CB ARG A 12 -4.235 2.109 4.505 1.00 0.00 C ATOM 168 CG ARG A 12 -5.344 1.071 4.453 1.00 0.00 C ATOM 169 CD ARG A 12 -6.161 1.063 5.735 1.00 0.00 C ATOM 170 NE ARG A 12 -6.721 -0.255 6.020 1.00 0.00 N ATOM 171 CZ ARG A 12 -6.055 -1.216 6.652 1.00 0.00 C ATOM 172 NH1 ARG A 12 -4.812 -1.005 7.063 1.00 0.00 N ATOM 173 NH2 ARG A 12 -6.633 -2.389 6.874 1.00 0.00 N ATOM 0 H ARG A 12 -5.282 2.263 2.264 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.729 3.041 3.286 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.568 1.874 5.334 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.672 3.085 4.715 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.997 1.277 3.605 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.912 0.084 4.289 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.532 1.377 6.568 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.969 1.790 5.654 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.676 -0.449 5.717 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.365 -0.104 6.894 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.303 -1.744 7.548 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.589 -2.554 6.560 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.121 -3.126 7.359 1.00 0.00 H new ATOM 187 N LEU A 13 -3.262 -0.140 2.586 1.00 0.00 N ATOM 188 CA LEU A 13 -2.597 -1.420 2.368 1.00 0.00 C ATOM 189 C LEU A 13 -1.453 -1.277 1.369 1.00 0.00 C ATOM 190 O LEU A 13 -0.411 -1.917 1.508 1.00 0.00 O ATOM 191 CB LEU A 13 -3.602 -2.459 1.864 1.00 0.00 C ATOM 192 CG LEU A 13 -3.019 -3.813 1.456 1.00 0.00 C ATOM 193 CD1 LEU A 13 -2.923 -4.737 2.660 1.00 0.00 C ATOM 194 CD2 LEU A 13 -3.863 -4.447 0.360 1.00 0.00 C ATOM 0 H LEU A 13 -4.259 -0.140 2.369 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.184 -1.754 3.320 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.344 -2.626 2.645 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.129 -2.040 1.007 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.014 -3.653 1.066 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.506 -5.695 2.351 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.277 -4.287 3.414 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.917 -4.892 3.080 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.434 -5.410 0.081 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.880 -4.594 0.723 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.880 -3.792 -0.511 1.00 0.00 H new ATOM 206 N ARG A 14 -1.655 -0.431 0.364 1.00 0.00 N ATOM 207 CA ARG A 14 -0.640 -0.203 -0.657 1.00 0.00 C ATOM 208 C ARG A 14 0.651 0.318 -0.033 1.00 0.00 C ATOM 209 O ARG A 14 1.749 -0.026 -0.472 1.00 0.00 O ATOM 210 CB ARG A 14 -1.151 0.792 -1.702 1.00 0.00 C ATOM 211 CG ARG A 14 -0.457 0.671 -3.048 1.00 0.00 C ATOM 212 CD ARG A 14 -0.401 2.010 -3.767 1.00 0.00 C ATOM 213 NE ARG A 14 0.673 2.860 -3.259 1.00 0.00 N ATOM 214 CZ ARG A 14 0.813 4.140 -3.584 1.00 0.00 C ATOM 215 NH1 ARG A 14 -0.047 4.715 -4.412 1.00 0.00 N ATOM 216 NH2 ARG A 14 1.817 4.847 -3.080 1.00 0.00 N ATOM 0 H ARG A 14 -2.512 0.107 0.235 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.430 -1.155 -1.144 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.222 0.643 -1.840 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.016 1.805 -1.323 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.554 0.291 -2.904 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.985 -0.054 -3.667 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.257 1.842 -4.834 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.355 2.524 -3.651 1.00 0.00 H new ATOM 0 HE ARG A 14 1.353 2.448 -2.620 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.819 4.174 -4.802 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.063 5.698 -4.660 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.481 4.407 -2.443 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.924 5.830 -3.330 1.00 0.00 H new ATOM 230 N LYS A 15 0.513 1.150 0.993 1.00 0.00 N ATOM 231 CA LYS A 15 1.667 1.719 1.679 1.00 0.00 C ATOM 232 C LYS A 15 2.544 0.620 2.271 1.00 0.00 C ATOM 233 O LYS A 15 3.769 0.667 2.165 1.00 0.00 O ATOM 234 CB LYS A 15 1.210 2.673 2.785 1.00 0.00 C ATOM 235 CG LYS A 15 2.334 3.514 3.366 1.00 0.00 C ATOM 236 CD LYS A 15 3.394 3.824 2.323 1.00 0.00 C ATOM 237 CE LYS A 15 4.285 4.977 2.759 1.00 0.00 C ATOM 238 NZ LYS A 15 4.854 4.756 4.117 1.00 0.00 N ATOM 0 H LYS A 15 -0.388 1.446 1.369 1.00 0.00 H new ATOM 0 HA LYS A 15 2.255 2.275 0.949 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.441 3.335 2.387 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.750 2.094 3.586 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.927 4.445 3.760 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.790 2.986 4.203 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.004 2.938 2.148 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.913 4.072 1.377 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.096 5.101 2.041 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.710 5.903 2.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.394 5.397 4.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.690 3.771 4.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.876 4.946 4.100 1.00 0.00 H new ATOM 252 N GLN A 16 1.908 -0.368 2.893 1.00 0.00 N ATOM 253 CA GLN A 16 2.631 -1.478 3.501 1.00 0.00 C ATOM 254 C GLN A 16 3.407 -2.263 2.448 1.00 0.00 C ATOM 255 O GLN A 16 4.580 -2.583 2.639 1.00 0.00 O ATOM 256 CB GLN A 16 1.661 -2.407 4.233 1.00 0.00 C ATOM 257 CG GLN A 16 1.325 -1.947 5.643 1.00 0.00 C ATOM 258 CD GLN A 16 2.553 -1.822 6.523 1.00 0.00 C ATOM 259 OE1 GLN A 16 2.806 -0.770 7.110 1.00 0.00 O ATOM 260 NE2 GLN A 16 3.323 -2.899 6.621 1.00 0.00 N ATOM 0 H GLN A 16 0.894 -0.422 2.989 1.00 0.00 H new ATOM 0 HA GLN A 16 3.341 -1.067 4.219 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.740 -2.484 3.656 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.093 -3.407 4.279 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.817 -0.984 5.596 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.629 -2.653 6.095 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.075 -3.750 6.117 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.162 -2.875 7.200 1.00 0.00 H new ATOM 269 N MET A 17 2.745 -2.570 1.338 1.00 0.00 N ATOM 270 CA MET A 17 3.374 -3.317 0.255 1.00 0.00 C ATOM 271 C MET A 17 4.433 -2.471 -0.445 1.00 0.00 C ATOM 272 O MET A 17 5.470 -2.982 -0.867 1.00 0.00 O ATOM 273 CB MET A 17 2.321 -3.776 -0.756 1.00 0.00 C ATOM 274 CG MET A 17 1.272 -4.701 -0.162 1.00 0.00 C ATOM 275 SD MET A 17 0.611 -5.867 -1.369 1.00 0.00 S ATOM 276 CE MET A 17 -0.701 -4.891 -2.099 1.00 0.00 C ATOM 0 H MET A 17 1.773 -2.313 1.164 1.00 0.00 H new ATOM 0 HA MET A 17 3.860 -4.193 0.685 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.826 -2.900 -1.176 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.819 -4.286 -1.581 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.709 -5.254 0.670 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.456 -4.104 0.246 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.206 -5.477 -2.867 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.418 -4.609 -1.327 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.279 -3.992 -2.548 1.00 0.00 H new ATOM 286 N ALA A 18 4.164 -1.175 -0.566 1.00 0.00 N ATOM 287 CA ALA A 18 5.095 -0.259 -1.213 1.00 0.00 C ATOM 288 C ALA A 18 6.306 0.011 -0.326 1.00 0.00 C ATOM 289 O ALA A 18 7.416 0.213 -0.819 1.00 0.00 O ATOM 290 CB ALA A 18 4.394 1.045 -1.564 1.00 0.00 C ATOM 0 H ALA A 18 3.309 -0.736 -0.224 1.00 0.00 H new ATOM 0 HA ALA A 18 5.448 -0.728 -2.132 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.101 1.720 -2.047 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.566 0.842 -2.243 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.012 1.509 -0.655 1.00 0.00 H new ATOM 296 N VAL A 19 6.085 0.014 0.984 1.00 0.00 N ATOM 297 CA VAL A 19 7.158 0.259 1.940 1.00 0.00 C ATOM 298 C VAL A 19 8.239 -0.811 1.839 1.00 0.00 C ATOM 299 O VAL A 19 9.430 -0.504 1.785 1.00 0.00 O ATOM 300 CB VAL A 19 6.625 0.301 3.384 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.697 -0.154 4.363 1.00 0.00 C ATOM 302 CG2 VAL A 19 6.134 1.698 3.731 1.00 0.00 C ATOM 0 H VAL A 19 5.172 -0.151 1.408 1.00 0.00 H new ATOM 0 HA VAL A 19 7.588 1.229 1.692 1.00 0.00 H new ATOM 0 HB VAL A 19 5.782 -0.385 3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.302 -0.118 5.378 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.996 -1.175 4.126 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.562 0.504 4.287 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.761 1.709 4.755 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.957 2.407 3.637 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.332 1.981 3.050 1.00 0.00 H new ATOM 312 N LYS A 20 7.816 -2.070 1.814 1.00 0.00 N ATOM 313 CA LYS A 20 8.746 -3.189 1.717 1.00 0.00 C ATOM 314 C LYS A 20 9.470 -3.180 0.374 1.00 0.00 C ATOM 315 O LYS A 20 10.676 -3.419 0.306 1.00 0.00 O ATOM 316 CB LYS A 20 8.003 -4.514 1.899 1.00 0.00 C ATOM 317 CG LYS A 20 7.893 -4.956 3.348 1.00 0.00 C ATOM 318 CD LYS A 20 6.624 -5.754 3.593 1.00 0.00 C ATOM 319 CE LYS A 20 5.397 -4.855 3.624 1.00 0.00 C ATOM 320 NZ LYS A 20 4.314 -5.424 4.473 1.00 0.00 N ATOM 0 H LYS A 20 6.834 -2.341 1.860 1.00 0.00 H new ATOM 0 HA LYS A 20 9.486 -3.083 2.510 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.001 -4.420 1.480 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.515 -5.289 1.329 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.761 -5.561 3.612 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.905 -4.081 3.998 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.507 -6.503 2.810 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.707 -6.291 4.538 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.677 -3.872 4.003 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.026 -4.712 2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.389 -5.135 4.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.380 -6.462 4.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.416 -5.073 5.447 1.00 0.00 H new ATOM 334 N LYS A 21 8.727 -2.902 -0.691 1.00 0.00 N ATOM 335 CA LYS A 21 9.297 -2.859 -2.033 1.00 0.00 C ATOM 336 C LYS A 21 10.298 -1.715 -2.161 1.00 0.00 C ATOM 337 O LYS A 21 11.316 -1.842 -2.843 1.00 0.00 O ATOM 338 CB LYS A 21 8.189 -2.701 -3.076 1.00 0.00 C ATOM 339 CG LYS A 21 7.408 -3.978 -3.331 1.00 0.00 C ATOM 340 CD LYS A 21 8.060 -4.825 -4.411 1.00 0.00 C ATOM 341 CE LYS A 21 7.782 -4.270 -5.799 1.00 0.00 C ATOM 342 NZ LYS A 21 8.362 -5.130 -6.867 1.00 0.00 N ATOM 0 H LYS A 21 7.727 -2.703 -0.651 1.00 0.00 H new ATOM 0 HA LYS A 21 9.820 -3.799 -2.209 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.500 -1.923 -2.747 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.630 -2.361 -4.013 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.339 -4.554 -2.408 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.389 -3.729 -3.628 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.136 -4.865 -4.243 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.689 -5.848 -4.346 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.705 -4.184 -5.947 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.196 -3.265 -5.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.151 -4.717 -7.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.393 -5.192 -6.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.948 -6.082 -6.809 1.00 0.00 H new ATOM 356 N TYR A 22 10.004 -0.601 -1.502 1.00 0.00 N ATOM 357 CA TYR A 22 10.878 0.566 -1.544 1.00 0.00 C ATOM 358 C TYR A 22 12.172 0.305 -0.780 1.00 0.00 C ATOM 359 O TYR A 22 13.268 0.472 -1.316 1.00 0.00 O ATOM 360 CB TYR A 22 10.164 1.785 -0.959 1.00 0.00 C ATOM 361 CG TYR A 22 9.278 2.503 -1.952 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.429 1.795 -2.794 1.00 0.00 C ATOM 363 CD2 TYR A 22 9.292 3.889 -2.050 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.619 2.447 -3.704 1.00 0.00 C ATOM 365 CE2 TYR A 22 8.484 4.549 -2.956 1.00 0.00 C ATOM 366 CZ TYR A 22 7.650 3.824 -3.781 1.00 0.00 C ATOM 367 OH TYR A 22 6.845 4.477 -4.685 1.00 0.00 O ATOM 0 H TYR A 22 9.167 -0.480 -0.932 1.00 0.00 H new ATOM 0 HA TYR A 22 11.127 0.765 -2.586 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.560 1.468 -0.109 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.909 2.484 -0.578 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.402 0.717 -2.736 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.945 4.460 -1.407 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.965 1.882 -4.351 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.505 5.627 -3.018 1.00 0.00 H new ATOM 0 HH TYR A 22 6.987 5.444 -4.610 1.00 0.00 H new ATOM 377 N LEU A 23 12.036 -0.107 0.476 1.00 0.00 N ATOM 378 CA LEU A 23 13.194 -0.393 1.317 1.00 0.00 C ATOM 379 C LEU A 23 14.068 -1.474 0.690 1.00 0.00 C ATOM 380 O LEU A 23 15.292 -1.444 0.810 1.00 0.00 O ATOM 381 CB LEU A 23 12.741 -0.832 2.710 1.00 0.00 C ATOM 382 CG LEU A 23 11.771 -2.012 2.760 1.00 0.00 C ATOM 383 CD1 LEU A 23 12.524 -3.328 2.641 1.00 0.00 C ATOM 384 CD2 LEU A 23 10.953 -1.977 4.043 1.00 0.00 C ATOM 0 H LEU A 23 11.136 -0.250 0.934 1.00 0.00 H new ATOM 0 HA LEU A 23 13.783 0.520 1.404 1.00 0.00 H new ATOM 0 HB2 LEU A 23 13.625 -1.090 3.293 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.271 0.020 3.202 1.00 0.00 H new ATOM 0 HG LEU A 23 11.087 -1.931 1.915 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.817 -4.157 2.679 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.064 -3.354 1.694 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.232 -3.418 3.465 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.268 -2.825 4.061 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.621 -2.032 4.902 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.383 -1.049 4.086 1.00 0.00 H new ATOM 396 N ASN A 24 13.431 -2.428 0.018 1.00 0.00 N ATOM 397 CA ASN A 24 14.151 -3.518 -0.630 1.00 0.00 C ATOM 398 C ASN A 24 14.931 -3.012 -1.839 1.00 0.00 C ATOM 399 O ASN A 24 16.027 -3.493 -2.129 1.00 0.00 O ATOM 400 CB ASN A 24 13.176 -4.616 -1.061 1.00 0.00 C ATOM 401 CG ASN A 24 13.870 -5.756 -1.781 1.00 0.00 C ATOM 402 OD1 ASN A 24 13.693 -5.821 -3.095 1.00 0.00 O flip ATOM 403 ND2 ASN A 24 14.557 -6.568 -1.162 1.00 0.00 N flip ATOM 0 H ASN A 24 12.418 -2.468 -0.092 1.00 0.00 H new ATOM 0 HA ASN A 24 14.858 -3.931 0.089 1.00 0.00 H new ATOM 0 HB2 ASN A 24 12.660 -5.005 -0.183 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.416 -4.187 -1.714 1.00 0.00 H new ATOM 0 HD21 ASN A 24 14.665 -6.479 -0.152 1.00 0.00 H new ATOM 0 HD22 ASN A 24 15.018 -7.330 -1.659 1.00 0.00 H new ATOM 410 N SER A 25 14.360 -2.038 -2.540 1.00 0.00 N ATOM 411 CA SER A 25 15.000 -1.468 -3.720 1.00 0.00 C ATOM 412 C SER A 25 16.227 -0.650 -3.330 1.00 0.00 C ATOM 413 O SER A 25 17.289 -0.774 -3.940 1.00 0.00 O ATOM 414 CB SER A 25 14.011 -0.591 -4.489 1.00 0.00 C ATOM 415 OG SER A 25 14.637 0.031 -5.599 1.00 0.00 O ATOM 0 H SER A 25 13.455 -1.627 -2.311 1.00 0.00 H new ATOM 0 HA SER A 25 15.321 -2.289 -4.361 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.173 -1.198 -4.833 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.602 0.170 -3.825 1.00 0.00 H new ATOM 0 HG SER A 25 13.984 0.585 -6.075 1.00 0.00 H new ATOM 421 N ILE A 26 16.073 0.186 -2.309 1.00 0.00 N ATOM 422 CA ILE A 26 17.167 1.025 -1.836 1.00 0.00 C ATOM 423 C ILE A 26 18.257 0.186 -1.178 1.00 0.00 C ATOM 424 O ILE A 26 19.440 0.526 -1.238 1.00 0.00 O ATOM 425 CB ILE A 26 16.673 2.083 -0.833 1.00 0.00 C ATOM 426 CG1 ILE A 26 15.933 3.205 -1.564 1.00 0.00 C ATOM 427 CG2 ILE A 26 17.842 2.644 -0.036 1.00 0.00 C ATOM 428 CD1 ILE A 26 15.117 2.722 -2.743 1.00 0.00 C ATOM 0 H ILE A 26 15.201 0.300 -1.793 1.00 0.00 H new ATOM 0 HA ILE A 26 17.578 1.530 -2.710 1.00 0.00 H new ATOM 0 HB ILE A 26 15.980 1.608 -0.139 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.274 3.714 -0.860 1.00 0.00 H new ATOM 0 HG13 ILE A 26 16.658 3.941 -1.911 1.00 0.00 H new ATOM 0 HG21 ILE A 26 17.477 3.391 0.669 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.330 1.837 0.511 1.00 0.00 H new ATOM 0 HG23 ILE A 26 18.557 3.106 -0.716 1.00 0.00 H new ATOM 0 HD11 ILE A 26 14.620 3.570 -3.213 1.00 0.00 H new ATOM 0 HD12 ILE A 26 15.774 2.239 -3.467 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.369 2.008 -2.399 1.00 0.00 H new ATOM 440 N LEU A 27 17.853 -0.913 -0.550 1.00 0.00 N ATOM 441 CA LEU A 27 18.795 -1.803 0.118 1.00 0.00 C ATOM 442 C LEU A 27 19.473 -2.731 -0.885 1.00 0.00 C ATOM 443 O LEU A 27 20.679 -2.963 -0.813 1.00 0.00 O ATOM 444 CB LEU A 27 18.077 -2.628 1.188 1.00 0.00 C ATOM 445 CG LEU A 27 17.446 -1.837 2.334 1.00 0.00 C ATOM 446 CD1 LEU A 27 16.267 -2.597 2.923 1.00 0.00 C ATOM 447 CD2 LEU A 27 18.481 -1.538 3.409 1.00 0.00 C ATOM 0 H LEU A 27 16.879 -1.209 -0.490 1.00 0.00 H new ATOM 0 HA LEU A 27 19.561 -1.190 0.593 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.295 -3.213 0.703 1.00 0.00 H new ATOM 0 HB3 LEU A 27 18.789 -3.336 1.611 1.00 0.00 H new ATOM 0 HG LEU A 27 17.079 -0.890 1.937 1.00 0.00 H new ATOM 0 HD11 LEU A 27 15.831 -2.018 3.737 1.00 0.00 H new ATOM 0 HD12 LEU A 27 15.516 -2.759 2.150 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.608 -3.559 3.304 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.014 -0.974 4.217 1.00 0.00 H new ATOM 0 HD22 LEU A 27 18.878 -2.474 3.802 1.00 0.00 H new ATOM 0 HD23 LEU A 27 19.293 -0.951 2.979 1.00 0.00 H new ATOM 459 N ASN A 28 18.690 -3.256 -1.821 1.00 0.00 N ATOM 460 CA ASN A 28 19.216 -4.157 -2.840 1.00 0.00 C ATOM 461 C ASN A 28 19.799 -3.372 -4.011 1.00 0.00 C ATOM 462 O ASN A 28 20.612 -3.890 -4.776 1.00 0.00 O ATOM 463 CB ASN A 28 18.114 -5.095 -3.338 1.00 0.00 C ATOM 464 CG ASN A 28 17.366 -4.527 -4.529 1.00 0.00 C ATOM 465 OD1 ASN A 28 17.964 -4.201 -5.554 1.00 0.00 O ATOM 466 ND2 ASN A 28 16.050 -4.405 -4.397 1.00 0.00 N ATOM 0 H ASN A 28 17.689 -3.073 -1.895 1.00 0.00 H new ATOM 0 HA ASN A 28 20.013 -4.749 -2.390 1.00 0.00 H new ATOM 0 HB2 ASN A 28 18.553 -6.054 -3.612 1.00 0.00 H new ATOM 0 HB3 ASN A 28 17.410 -5.287 -2.528 1.00 0.00 H new ATOM 0 HD21 ASN A 28 15.493 -4.028 -5.164 1.00 0.00 H new ATOM 0 HD22 ASN A 28 15.596 -4.688 -3.529 1.00 0.00 H new ATOM 473 N GLY A 29 19.377 -2.118 -4.145 1.00 0.00 N ATOM 474 CA GLY A 29 19.868 -1.282 -5.225 1.00 0.00 C ATOM 475 C GLY A 29 18.748 -0.709 -6.070 1.00 0.00 C ATOM 476 O GLY A 29 18.901 -0.533 -7.279 1.00 0.00 O ATOM 0 H GLY A 29 18.704 -1.667 -3.525 1.00 0.00 H new ATOM 0 HA2 GLY A 29 20.459 -0.466 -4.809 1.00 0.00 H new ATOM 0 HA3 GLY A 29 20.534 -1.867 -5.859 1.00 0.00 H new TER 480 GLY A 29