USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=12 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 Single : A 1 HIS :FLIP no HD1:sc= 0.0088 F(o=-0.52,f=0.0088) USER MOD Single : A 1 HIS N :NH3+ 169:sc= 0.0146 (180deg=0.00747) 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= -0.102 X(o=-0.1,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0631) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.767 F(o=-1.6!,f=-0.77) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 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 24 ASN :FLIP amide:sc= -2.01! C(o=-2.9!,f=-2!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -1.51! C(o=-2.4!,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 2.515 18.634 -3.995 1.00 0.00 N ATOM 2 CA HIS A 1 1.639 18.525 -5.156 1.00 0.00 C ATOM 3 C HIS A 1 0.175 18.663 -4.746 1.00 0.00 C ATOM 4 O HIS A 1 -0.280 18.014 -3.805 1.00 0.00 O ATOM 5 CB HIS A 1 1.858 17.187 -5.863 1.00 0.00 C ATOM 6 CG HIS A 1 3.094 17.152 -6.708 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.335 17.641 -6.482 1.00 0.00 N flip ATOM 8 CD2 HIS A 1 3.137 16.560 -7.953 1.00 0.00 C flip ATOM 9 CE1 HIS A 1 5.099 17.339 -7.583 1.00 0.00 C flip ATOM 10 NE2 HIS A 1 4.353 16.686 -8.456 1.00 0.00 N flip ATOM 0 H1 HIS A 1 3.481 18.354 -4.261 1.00 0.00 H new ATOM 0 H2 HIS A 1 2.520 19.617 -3.655 1.00 0.00 H new ATOM 0 H3 HIS A 1 2.169 18.008 -3.239 1.00 0.00 H new ATOM 0 HA HIS A 1 1.884 19.335 -5.843 1.00 0.00 H new ATOM 0 HB2 HIS A 1 1.916 16.396 -5.116 1.00 0.00 H new ATOM 0 HB3 HIS A 1 0.993 16.971 -6.490 1.00 0.00 H new ATOM 0 HD2 HIS A 1 2.307 16.070 -8.441 1.00 0.00 H new ATOM 0 HE1 HIS A 1 6.140 17.594 -7.714 1.00 0.00 H new ATOM 0 HE2 HIS A 1 4.663 16.338 -9.364 1.00 0.00 H new ATOM 19 N SER A 2 -0.556 19.514 -5.459 1.00 0.00 N ATOM 20 CA SER A 2 -1.966 19.741 -5.167 1.00 0.00 C ATOM 21 C SER A 2 -2.830 19.435 -6.387 1.00 0.00 C ATOM 22 O SER A 2 -3.062 20.301 -7.230 1.00 0.00 O ATOM 23 CB SER A 2 -2.190 21.187 -4.719 1.00 0.00 C ATOM 24 OG SER A 2 -3.569 21.513 -4.719 1.00 0.00 O ATOM 0 H SER A 2 -0.195 20.057 -6.243 1.00 0.00 H new ATOM 0 HA SER A 2 -2.257 19.069 -4.360 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.780 21.329 -3.719 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.653 21.864 -5.383 1.00 0.00 H new ATOM 0 HG SER A 2 -3.686 22.441 -4.428 1.00 0.00 H new ATOM 30 N ASP A 3 -3.302 18.196 -6.473 1.00 0.00 N ATOM 31 CA ASP A 3 -4.141 17.774 -7.589 1.00 0.00 C ATOM 32 C ASP A 3 -5.326 16.949 -7.096 1.00 0.00 C ATOM 33 O ASP A 3 -5.174 16.075 -6.244 1.00 0.00 O ATOM 34 CB ASP A 3 -3.321 16.963 -8.593 1.00 0.00 C ATOM 35 CG ASP A 3 -2.473 17.841 -9.492 1.00 0.00 C ATOM 36 OD1 ASP A 3 -1.542 18.494 -8.977 1.00 0.00 O ATOM 37 OD2 ASP A 3 -2.741 17.875 -10.711 1.00 0.00 O ATOM 0 H ASP A 3 -3.118 17.467 -5.784 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.524 18.667 -8.082 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.676 16.269 -8.054 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.993 16.363 -9.206 1.00 0.00 H new ATOM 42 N ALA A 4 -6.506 17.235 -7.638 1.00 0.00 N ATOM 43 CA ALA A 4 -7.716 16.519 -7.254 1.00 0.00 C ATOM 44 C ALA A 4 -7.729 15.110 -7.838 1.00 0.00 C ATOM 45 O ALA A 4 -8.101 14.151 -7.163 1.00 0.00 O ATOM 46 CB ALA A 4 -8.949 17.290 -7.701 1.00 0.00 C ATOM 0 H ALA A 4 -6.649 17.957 -8.344 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.729 16.433 -6.167 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.846 16.744 -7.408 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.953 18.274 -7.231 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -8.933 17.406 -8.785 1.00 0.00 H new ATOM 52 N VAL A 5 -7.322 14.994 -9.098 1.00 0.00 N ATOM 53 CA VAL A 5 -7.287 13.702 -9.774 1.00 0.00 C ATOM 54 C VAL A 5 -6.304 12.754 -9.096 1.00 0.00 C ATOM 55 O VAL A 5 -6.539 11.548 -9.022 1.00 0.00 O ATOM 56 CB VAL A 5 -6.897 13.854 -11.256 1.00 0.00 C ATOM 57 CG1 VAL A 5 -5.545 14.541 -11.385 1.00 0.00 C ATOM 58 CG2 VAL A 5 -6.883 12.498 -11.945 1.00 0.00 C ATOM 0 H VAL A 5 -7.012 15.779 -9.671 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.292 13.285 -9.712 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.643 14.478 -11.748 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.286 14.640 -12.439 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -5.594 15.530 -10.929 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.785 13.946 -10.879 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.605 12.624 -12.991 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.159 11.848 -11.454 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.874 12.049 -11.884 1.00 0.00 H new ATOM 68 N PHE A 6 -5.202 13.307 -8.601 1.00 0.00 N ATOM 69 CA PHE A 6 -4.182 12.511 -7.929 1.00 0.00 C ATOM 70 C PHE A 6 -4.787 11.709 -6.780 1.00 0.00 C ATOM 71 O PHE A 6 -4.238 10.690 -6.361 1.00 0.00 O ATOM 72 CB PHE A 6 -3.065 13.414 -7.402 1.00 0.00 C ATOM 73 CG PHE A 6 -2.054 12.689 -6.560 1.00 0.00 C ATOM 74 CD1 PHE A 6 -1.821 11.336 -6.746 1.00 0.00 C ATOM 75 CD2 PHE A 6 -1.338 13.360 -5.582 1.00 0.00 C ATOM 76 CE1 PHE A 6 -0.891 10.665 -5.974 1.00 0.00 C ATOM 77 CE2 PHE A 6 -0.407 12.694 -4.806 1.00 0.00 C ATOM 78 CZ PHE A 6 -0.185 11.345 -5.002 1.00 0.00 C ATOM 0 H PHE A 6 -4.992 14.304 -8.653 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.764 11.814 -8.655 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.556 13.879 -8.246 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.506 14.218 -6.813 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.373 10.799 -7.503 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.509 14.415 -5.424 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.717 9.611 -6.131 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.146 13.228 -4.048 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.540 10.823 -4.396 1.00 0.00 H new ATOM 88 N THR A 7 -5.924 12.177 -6.275 1.00 0.00 N ATOM 89 CA THR A 7 -6.604 11.506 -5.174 1.00 0.00 C ATOM 90 C THR A 7 -6.868 10.041 -5.502 1.00 0.00 C ATOM 91 O THR A 7 -6.736 9.169 -4.643 1.00 0.00 O ATOM 92 CB THR A 7 -7.941 12.194 -4.837 1.00 0.00 C ATOM 93 OG1 THR A 7 -7.702 13.387 -4.082 1.00 0.00 O ATOM 94 CG2 THR A 7 -8.846 11.260 -4.047 1.00 0.00 C ATOM 0 H THR A 7 -6.393 13.018 -6.611 1.00 0.00 H new ATOM 0 HA THR A 7 -5.943 11.568 -4.309 1.00 0.00 H new ATOM 0 HB THR A 7 -8.438 12.451 -5.772 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.557 13.819 -3.874 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.784 11.767 -3.821 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.050 10.366 -4.637 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.353 10.976 -3.117 1.00 0.00 H new ATOM 102 N ASP A 8 -7.241 9.777 -6.749 1.00 0.00 N ATOM 103 CA ASP A 8 -7.522 8.416 -7.191 1.00 0.00 C ATOM 104 C ASP A 8 -6.248 7.576 -7.208 1.00 0.00 C ATOM 105 O ASP A 8 -6.239 6.436 -6.747 1.00 0.00 O ATOM 106 CB ASP A 8 -8.157 8.430 -8.583 1.00 0.00 C ATOM 107 CG ASP A 8 -8.966 9.686 -8.838 1.00 0.00 C ATOM 108 OD1 ASP A 8 -9.968 9.902 -8.124 1.00 0.00 O ATOM 109 OD2 ASP A 8 -8.597 10.454 -9.751 1.00 0.00 O ATOM 0 H ASP A 8 -7.356 10.487 -7.472 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.222 7.968 -6.485 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.374 8.346 -9.337 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.801 7.558 -8.694 1.00 0.00 H new ATOM 114 N ASN A 9 -5.175 8.149 -7.743 1.00 0.00 N ATOM 115 CA ASN A 9 -3.896 7.453 -7.821 1.00 0.00 C ATOM 116 C ASN A 9 -3.303 7.246 -6.430 1.00 0.00 C ATOM 117 O ASN A 9 -2.726 6.198 -6.140 1.00 0.00 O ATOM 118 CB ASN A 9 -2.916 8.239 -8.693 1.00 0.00 C ATOM 119 CG ASN A 9 -2.961 7.809 -10.147 1.00 0.00 C ATOM 120 OD1 ASN A 9 -1.930 7.509 -10.749 1.00 0.00 O ATOM 121 ND2 ASN A 9 -4.160 7.777 -10.717 1.00 0.00 N ATOM 0 H ASN A 9 -5.166 9.093 -8.129 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.070 6.476 -8.272 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.145 9.302 -8.624 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.905 8.106 -8.309 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.253 7.495 -11.693 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.987 8.034 -10.179 1.00 0.00 H new ATOM 128 N TYR A 10 -3.451 8.251 -5.575 1.00 0.00 N ATOM 129 CA TYR A 10 -2.929 8.181 -4.215 1.00 0.00 C ATOM 130 C TYR A 10 -3.705 7.162 -3.386 1.00 0.00 C ATOM 131 O TYR A 10 -3.119 6.333 -2.690 1.00 0.00 O ATOM 132 CB TYR A 10 -2.997 9.556 -3.549 1.00 0.00 C ATOM 133 CG TYR A 10 -3.283 9.496 -2.065 1.00 0.00 C ATOM 134 CD1 TYR A 10 -2.437 8.811 -1.201 1.00 0.00 C ATOM 135 CD2 TYR A 10 -4.400 10.123 -1.527 1.00 0.00 C ATOM 136 CE1 TYR A 10 -2.695 8.753 0.154 1.00 0.00 C ATOM 137 CE2 TYR A 10 -4.665 10.072 -0.173 1.00 0.00 C ATOM 138 CZ TYR A 10 -3.810 9.386 0.664 1.00 0.00 C ATOM 139 OH TYR A 10 -4.071 9.331 2.014 1.00 0.00 O ATOM 0 H TYR A 10 -3.928 9.124 -5.799 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.888 7.862 -4.268 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.051 10.075 -3.708 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.771 10.149 -4.036 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.563 8.315 -1.596 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.073 10.660 -2.179 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.028 8.215 0.811 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.537 10.567 0.229 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.892 9.829 2.209 1.00 0.00 H new ATOM 149 N THR A 11 -5.031 7.231 -3.465 1.00 0.00 N ATOM 150 CA THR A 11 -5.889 6.317 -2.723 1.00 0.00 C ATOM 151 C THR A 11 -5.681 4.876 -3.176 1.00 0.00 C ATOM 152 O THR A 11 -5.587 3.964 -2.354 1.00 0.00 O ATOM 153 CB THR A 11 -7.376 6.684 -2.887 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.097 6.354 -1.694 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.987 5.953 -4.073 1.00 0.00 C ATOM 0 H THR A 11 -5.533 7.911 -4.036 1.00 0.00 H new ATOM 0 HA THR A 11 -5.613 6.408 -1.673 1.00 0.00 H new ATOM 0 HB THR A 11 -7.444 7.757 -3.067 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.041 6.592 -1.806 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.037 6.228 -4.168 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.455 6.229 -4.984 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.907 4.877 -3.918 1.00 0.00 H new ATOM 163 N ARG A 12 -5.609 4.678 -4.488 1.00 0.00 N ATOM 164 CA ARG A 12 -5.412 3.348 -5.051 1.00 0.00 C ATOM 165 C ARG A 12 -3.979 2.871 -4.830 1.00 0.00 C ATOM 166 O ARG A 12 -3.740 1.693 -4.558 1.00 0.00 O ATOM 167 CB ARG A 12 -5.735 3.349 -6.546 1.00 0.00 C ATOM 168 CG ARG A 12 -4.830 4.256 -7.363 1.00 0.00 C ATOM 169 CD ARG A 12 -3.601 3.514 -7.863 1.00 0.00 C ATOM 170 NE ARG A 12 -3.902 2.670 -9.016 1.00 0.00 N ATOM 171 CZ ARG A 12 -4.232 3.148 -10.210 1.00 0.00 C ATOM 172 NH1 ARG A 12 -4.302 4.457 -10.407 1.00 0.00 N ATOM 173 NH2 ARG A 12 -4.492 2.316 -11.211 1.00 0.00 N ATOM 0 H ARG A 12 -5.684 5.422 -5.181 1.00 0.00 H new ATOM 0 HA ARG A 12 -6.089 2.662 -4.541 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.655 2.331 -6.927 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.770 3.661 -6.685 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.385 4.656 -8.212 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.521 5.106 -6.755 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.828 4.234 -8.133 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.197 2.899 -7.059 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.856 1.658 -8.898 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.102 5.100 -9.640 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.556 4.822 -11.325 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.438 1.308 -11.063 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.745 2.685 -12.128 1.00 0.00 H new ATOM 187 N LEU A 13 -3.030 3.792 -4.948 1.00 0.00 N ATOM 188 CA LEU A 13 -1.620 3.467 -4.762 1.00 0.00 C ATOM 189 C LEU A 13 -1.347 3.030 -3.326 1.00 0.00 C ATOM 190 O LEU A 13 -0.455 2.220 -3.072 1.00 0.00 O ATOM 191 CB LEU A 13 -0.747 4.672 -5.115 1.00 0.00 C ATOM 192 CG LEU A 13 0.761 4.480 -4.950 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.264 3.382 -5.874 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.498 5.784 -5.218 1.00 0.00 C ATOM 0 H LEU A 13 -3.211 4.771 -5.172 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.373 2.640 -5.428 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.947 4.949 -6.150 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.056 5.513 -4.495 1.00 0.00 H new ATOM 0 HG LEU A 13 0.958 4.179 -3.921 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.339 3.260 -5.742 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.760 2.446 -5.634 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.054 3.652 -6.909 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.570 5.628 -5.096 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.293 6.115 -6.236 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.160 6.544 -4.514 1.00 0.00 H new ATOM 206 N ARG A 14 -2.122 3.570 -2.391 1.00 0.00 N ATOM 207 CA ARG A 14 -1.965 3.235 -0.981 1.00 0.00 C ATOM 208 C ARG A 14 -2.045 1.726 -0.768 1.00 0.00 C ATOM 209 O ARG A 14 -1.531 1.199 0.219 1.00 0.00 O ATOM 210 CB ARG A 14 -3.038 3.936 -0.146 1.00 0.00 C ATOM 211 CG ARG A 14 -4.296 3.106 0.050 1.00 0.00 C ATOM 212 CD ARG A 14 -5.448 3.955 0.564 1.00 0.00 C ATOM 213 NE ARG A 14 -6.532 3.137 1.103 1.00 0.00 N ATOM 214 CZ ARG A 14 -6.516 2.607 2.321 1.00 0.00 C ATOM 215 NH1 ARG A 14 -5.479 2.808 3.122 1.00 0.00 N ATOM 216 NH2 ARG A 14 -7.541 1.875 2.740 1.00 0.00 N ATOM 0 H ARG A 14 -2.865 4.241 -2.585 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.982 3.578 -0.659 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.622 4.185 0.830 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.305 4.876 -0.628 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.578 2.642 -0.895 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.095 2.299 0.754 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.084 4.630 1.338 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.831 4.576 -0.246 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.345 2.963 0.512 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.690 3.371 2.804 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.470 2.400 4.057 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.341 1.719 2.127 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.529 1.468 3.675 1.00 0.00 H new ATOM 230 N LYS A 15 -2.692 1.036 -1.701 1.00 0.00 N ATOM 231 CA LYS A 15 -2.840 -0.412 -1.617 1.00 0.00 C ATOM 232 C LYS A 15 -1.504 -1.110 -1.856 1.00 0.00 C ATOM 233 O LYS A 15 -1.205 -2.127 -1.231 1.00 0.00 O ATOM 234 CB LYS A 15 -3.871 -0.900 -2.637 1.00 0.00 C ATOM 235 CG LYS A 15 -3.279 -1.208 -4.002 1.00 0.00 C ATOM 236 CD LYS A 15 -4.352 -1.258 -5.077 1.00 0.00 C ATOM 237 CE LYS A 15 -3.883 -2.037 -6.296 1.00 0.00 C ATOM 238 NZ LYS A 15 -3.880 -3.506 -6.049 1.00 0.00 N ATOM 0 H LYS A 15 -3.122 1.457 -2.525 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.185 -0.659 -0.613 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.356 -1.796 -2.250 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.646 -0.141 -2.749 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.540 -0.449 -4.259 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.755 -2.163 -3.965 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.252 -1.720 -4.673 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.620 -0.244 -5.373 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.532 -1.812 -7.142 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.879 -1.713 -6.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.720 -4.008 -6.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.121 -3.744 -5.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.797 -3.793 -5.650 1.00 0.00 H new ATOM 252 N GLN A 16 -0.705 -0.555 -2.762 1.00 0.00 N ATOM 253 CA GLN A 16 0.598 -1.125 -3.081 1.00 0.00 C ATOM 254 C GLN A 16 1.458 -1.253 -1.828 1.00 0.00 C ATOM 255 O GLN A 16 2.306 -2.140 -1.733 1.00 0.00 O ATOM 256 CB GLN A 16 1.316 -0.260 -4.119 1.00 0.00 C ATOM 257 CG GLN A 16 0.850 -0.509 -5.545 1.00 0.00 C ATOM 258 CD GLN A 16 1.073 -1.941 -5.990 1.00 0.00 C ATOM 259 OE1 GLN A 16 0.150 -2.824 -5.628 1.00 0.00 O flip ATOM 260 NE2 GLN A 16 2.064 -2.250 -6.652 1.00 0.00 N flip ATOM 0 H GLN A 16 -0.937 0.288 -3.287 1.00 0.00 H new ATOM 0 HA GLN A 16 0.439 -2.121 -3.494 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.162 0.791 -3.873 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.388 -0.448 -4.058 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.210 -0.269 -5.624 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.380 0.164 -6.219 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.748 -1.538 -6.908 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.201 -3.218 -6.944 1.00 0.00 H new ATOM 269 N MET A 17 1.233 -0.362 -0.868 1.00 0.00 N ATOM 270 CA MET A 17 1.986 -0.377 0.380 1.00 0.00 C ATOM 271 C MET A 17 1.759 -1.682 1.137 1.00 0.00 C ATOM 272 O MET A 17 2.529 -2.034 2.031 1.00 0.00 O ATOM 273 CB MET A 17 1.586 0.811 1.257 1.00 0.00 C ATOM 274 CG MET A 17 1.522 2.129 0.503 1.00 0.00 C ATOM 275 SD MET A 17 1.245 3.540 1.591 1.00 0.00 S ATOM 276 CE MET A 17 2.328 4.758 0.848 1.00 0.00 C ATOM 0 H MET A 17 0.535 0.379 -0.931 1.00 0.00 H new ATOM 0 HA MET A 17 3.045 -0.299 0.136 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.613 0.610 1.704 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.300 0.904 2.075 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.453 2.275 -0.045 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.722 2.082 -0.235 1.00 0.00 H new ATOM 0 HE1 MET A 17 2.268 5.690 1.410 1.00 0.00 H new ATOM 0 HE2 MET A 17 3.354 4.390 0.864 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.022 4.936 -0.183 1.00 0.00 H new ATOM 286 N ALA A 18 0.698 -2.394 0.773 1.00 0.00 N ATOM 287 CA ALA A 18 0.372 -3.661 1.417 1.00 0.00 C ATOM 288 C ALA A 18 1.463 -4.697 1.174 1.00 0.00 C ATOM 289 O ALA A 18 1.907 -5.375 2.101 1.00 0.00 O ATOM 290 CB ALA A 18 -0.970 -4.177 0.917 1.00 0.00 C ATOM 0 H ALA A 18 0.050 -2.116 0.036 1.00 0.00 H new ATOM 0 HA ALA A 18 0.305 -3.488 2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.201 -5.123 1.406 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.748 -3.450 1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.923 -4.328 -0.161 1.00 0.00 H new ATOM 296 N VAL A 19 1.892 -4.816 -0.078 1.00 0.00 N ATOM 297 CA VAL A 19 2.932 -5.771 -0.443 1.00 0.00 C ATOM 298 C VAL A 19 4.286 -5.349 0.117 1.00 0.00 C ATOM 299 O VAL A 19 4.996 -6.150 0.725 1.00 0.00 O ATOM 300 CB VAL A 19 3.046 -5.921 -1.972 1.00 0.00 C ATOM 301 CG1 VAL A 19 4.475 -6.252 -2.371 1.00 0.00 C ATOM 302 CG2 VAL A 19 2.082 -6.985 -2.475 1.00 0.00 C ATOM 0 H VAL A 19 1.535 -4.263 -0.857 1.00 0.00 H new ATOM 0 HA VAL A 19 2.646 -6.730 -0.012 1.00 0.00 H new ATOM 0 HB VAL A 19 2.777 -4.971 -2.435 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.536 -6.354 -3.454 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.139 -5.452 -2.044 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.777 -7.188 -1.901 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.175 -7.078 -3.557 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.318 -7.941 -2.007 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.061 -6.700 -2.222 1.00 0.00 H new ATOM 312 N LYS A 20 4.638 -4.085 -0.092 1.00 0.00 N ATOM 313 CA LYS A 20 5.906 -3.553 0.393 1.00 0.00 C ATOM 314 C LYS A 20 6.055 -3.785 1.894 1.00 0.00 C ATOM 315 O LYS A 20 7.164 -3.967 2.397 1.00 0.00 O ATOM 316 CB LYS A 20 6.007 -2.058 0.085 1.00 0.00 C ATOM 317 CG LYS A 20 5.480 -1.170 1.199 1.00 0.00 C ATOM 318 CD LYS A 20 5.861 0.285 0.981 1.00 0.00 C ATOM 319 CE LYS A 20 5.127 0.880 -0.211 1.00 0.00 C ATOM 320 NZ LYS A 20 5.937 1.927 -0.894 1.00 0.00 N ATOM 0 H LYS A 20 4.062 -3.409 -0.595 1.00 0.00 H new ATOM 0 HA LYS A 20 6.712 -4.078 -0.120 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.050 -1.805 -0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.454 -1.846 -0.830 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.395 -1.259 1.253 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.876 -1.511 2.155 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.630 0.861 1.877 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.937 0.361 0.822 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.884 0.089 -0.920 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.183 1.311 0.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.403 2.308 -1.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.148 2.695 -0.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.827 1.510 -1.234 1.00 0.00 H new ATOM 334 N LYS A 21 4.932 -3.779 2.603 1.00 0.00 N ATOM 335 CA LYS A 21 4.936 -3.992 4.045 1.00 0.00 C ATOM 336 C LYS A 21 5.432 -5.393 4.387 1.00 0.00 C ATOM 337 O LYS A 21 6.351 -5.558 5.190 1.00 0.00 O ATOM 338 CB LYS A 21 3.532 -3.783 4.616 1.00 0.00 C ATOM 339 CG LYS A 21 3.414 -4.140 6.088 1.00 0.00 C ATOM 340 CD LYS A 21 4.064 -3.088 6.971 1.00 0.00 C ATOM 341 CE LYS A 21 3.390 -3.009 8.332 1.00 0.00 C ATOM 342 NZ LYS A 21 3.613 -4.244 9.134 1.00 0.00 N ATOM 0 H LYS A 21 4.006 -3.629 2.202 1.00 0.00 H new ATOM 0 HA LYS A 21 5.615 -3.266 4.492 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.245 -2.740 4.480 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.824 -4.386 4.047 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.362 -4.241 6.355 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.883 -5.107 6.267 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.121 -3.322 7.100 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.011 -2.116 6.480 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.774 -2.147 8.878 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.320 -2.851 8.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.138 -4.151 10.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.224 -5.063 8.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.633 -4.382 9.283 1.00 0.00 H new ATOM 356 N TYR A 22 4.819 -6.399 3.773 1.00 0.00 N ATOM 357 CA TYR A 22 5.198 -7.786 4.013 1.00 0.00 C ATOM 358 C TYR A 22 6.536 -8.107 3.355 1.00 0.00 C ATOM 359 O TYR A 22 7.439 -8.654 3.990 1.00 0.00 O ATOM 360 CB TYR A 22 4.117 -8.731 3.485 1.00 0.00 C ATOM 361 CG TYR A 22 4.377 -9.222 2.079 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.472 -10.029 1.796 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.528 -8.879 1.034 1.00 0.00 C ATOM 364 CE1 TYR A 22 5.713 -10.480 0.512 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.761 -9.327 -0.252 1.00 0.00 C ATOM 366 CZ TYR A 22 4.855 -10.127 -0.508 1.00 0.00 C ATOM 367 OH TYR A 22 5.091 -10.573 -1.788 1.00 0.00 O ATOM 0 H TYR A 22 4.057 -6.280 3.105 1.00 0.00 H new ATOM 0 HA TYR A 22 5.300 -7.927 5.089 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.039 -9.589 4.152 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.155 -8.219 3.510 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.146 -10.308 2.592 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.671 -8.251 1.230 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.569 -11.106 0.309 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.090 -9.052 -1.053 1.00 0.00 H new ATOM 0 HH TYR A 22 4.392 -10.235 -2.386 1.00 0.00 H new ATOM 377 N LEU A 23 6.656 -7.764 2.077 1.00 0.00 N ATOM 378 CA LEU A 23 7.884 -8.014 1.330 1.00 0.00 C ATOM 379 C LEU A 23 9.091 -7.423 2.053 1.00 0.00 C ATOM 380 O LEU A 23 10.200 -7.948 1.960 1.00 0.00 O ATOM 381 CB LEU A 23 7.778 -7.422 -0.076 1.00 0.00 C ATOM 382 CG LEU A 23 8.936 -6.525 -0.517 1.00 0.00 C ATOM 383 CD1 LEU A 23 8.836 -6.216 -2.002 1.00 0.00 C ATOM 384 CD2 LEU A 23 8.955 -5.240 0.298 1.00 0.00 C ATOM 0 H LEU A 23 5.918 -7.312 1.537 1.00 0.00 H new ATOM 0 HA LEU A 23 8.021 -9.093 1.254 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.689 -8.242 -0.788 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.855 -6.846 -0.137 1.00 0.00 H new ATOM 0 HG LEU A 23 9.871 -7.057 -0.340 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.668 -5.577 -2.297 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.873 -7.145 -2.570 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.895 -5.704 -2.205 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.785 -4.614 -0.029 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.017 -4.704 0.154 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.076 -5.481 1.354 1.00 0.00 H new ATOM 396 N ASN A 24 8.866 -6.330 2.774 1.00 0.00 N ATOM 397 CA ASN A 24 9.935 -5.670 3.514 1.00 0.00 C ATOM 398 C ASN A 24 10.382 -6.520 4.700 1.00 0.00 C ATOM 399 O ASN A 24 11.555 -6.518 5.071 1.00 0.00 O ATOM 400 CB ASN A 24 9.471 -4.296 4.004 1.00 0.00 C ATOM 401 CG ASN A 24 9.779 -3.194 3.009 1.00 0.00 C ATOM 402 OD1 ASN A 24 11.010 -3.172 2.512 1.00 0.00 O flip ATOM 403 ND2 ASN A 24 8.919 -2.372 2.690 1.00 0.00 N flip ATOM 0 H ASN A 24 7.954 -5.883 2.862 1.00 0.00 H new ATOM 0 HA ASN A 24 10.783 -5.542 2.841 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.398 -4.323 4.191 1.00 0.00 H new ATOM 0 HB3 ASN A 24 9.955 -4.070 4.954 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.985 -2.427 3.097 1.00 0.00 H new ATOM 0 HD22 ASN A 24 9.140 -1.637 2.019 1.00 0.00 H new ATOM 410 N SER A 25 9.437 -7.245 5.290 1.00 0.00 N ATOM 411 CA SER A 25 9.732 -8.098 6.436 1.00 0.00 C ATOM 412 C SER A 25 10.429 -9.381 5.992 1.00 0.00 C ATOM 413 O SER A 25 11.287 -9.910 6.699 1.00 0.00 O ATOM 414 CB SER A 25 8.446 -8.437 7.191 1.00 0.00 C ATOM 415 OG SER A 25 8.732 -8.951 8.480 1.00 0.00 O ATOM 0 H SER A 25 8.461 -7.259 4.994 1.00 0.00 H new ATOM 0 HA SER A 25 10.401 -7.553 7.101 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.827 -7.544 7.281 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.870 -9.168 6.624 1.00 0.00 H new ATOM 0 HG SER A 25 7.893 -9.158 8.943 1.00 0.00 H new ATOM 421 N ILE A 26 10.052 -9.876 4.818 1.00 0.00 N ATOM 422 CA ILE A 26 10.641 -11.096 4.280 1.00 0.00 C ATOM 423 C ILE A 26 11.739 -10.778 3.271 1.00 0.00 C ATOM 424 O ILE A 26 12.873 -11.241 3.405 1.00 0.00 O ATOM 425 CB ILE A 26 9.578 -11.982 3.602 1.00 0.00 C ATOM 426 CG1 ILE A 26 10.208 -12.797 2.471 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.435 -11.128 3.074 1.00 0.00 C ATOM 428 CD1 ILE A 26 10.118 -12.125 1.119 1.00 0.00 C ATOM 0 H ILE A 26 9.342 -9.451 4.222 1.00 0.00 H new ATOM 0 HA ILE A 26 11.071 -11.637 5.123 1.00 0.00 H new ATOM 0 HB ILE A 26 9.177 -12.674 4.343 1.00 0.00 H new ATOM 0 HG12 ILE A 26 11.256 -12.981 2.707 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.718 -13.769 2.418 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.692 -11.768 2.598 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.972 -10.588 3.900 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.820 -10.415 2.345 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.585 -12.760 0.366 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.071 -11.965 0.861 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.633 -11.165 1.155 1.00 0.00 H new ATOM 440 N LEU A 27 11.397 -9.984 2.263 1.00 0.00 N ATOM 441 CA LEU A 27 12.355 -9.601 1.231 1.00 0.00 C ATOM 442 C LEU A 27 13.467 -8.736 1.815 1.00 0.00 C ATOM 443 O LEU A 27 14.616 -8.807 1.380 1.00 0.00 O ATOM 444 CB LEU A 27 11.647 -8.849 0.103 1.00 0.00 C ATOM 445 CG LEU A 27 12.234 -9.030 -1.297 1.00 0.00 C ATOM 446 CD1 LEU A 27 11.145 -8.908 -2.352 1.00 0.00 C ATOM 447 CD2 LEU A 27 13.338 -8.014 -1.548 1.00 0.00 C ATOM 0 H LEU A 27 10.463 -9.593 2.138 1.00 0.00 H new ATOM 0 HA LEU A 27 12.801 -10.511 0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.604 -9.165 0.081 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.653 -7.786 0.343 1.00 0.00 H new ATOM 0 HG LEU A 27 12.665 -10.029 -1.363 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.581 -9.040 -3.342 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.388 -9.674 -2.184 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.684 -7.922 -2.287 1.00 0.00 H new ATOM 0 HD21 LEU A 27 13.744 -8.158 -2.549 1.00 0.00 H new ATOM 0 HD22 LEU A 27 12.931 -7.006 -1.463 1.00 0.00 H new ATOM 0 HD23 LEU A 27 14.131 -8.149 -0.812 1.00 0.00 H new ATOM 459 N ASN A 28 13.117 -7.920 2.805 1.00 0.00 N ATOM 460 CA ASN A 28 14.087 -7.042 3.450 1.00 0.00 C ATOM 461 C ASN A 28 14.204 -7.361 4.937 1.00 0.00 C ATOM 462 O ASN A 28 14.824 -6.616 5.695 1.00 0.00 O ATOM 463 CB ASN A 28 13.684 -5.578 3.261 1.00 0.00 C ATOM 464 CG ASN A 28 14.470 -4.642 4.159 1.00 0.00 C ATOM 465 OD1 ASN A 28 13.930 -4.363 5.340 1.00 0.00 O flip ATOM 466 ND2 ASN A 28 15.550 -4.175 3.795 1.00 0.00 N flip ATOM 0 H ASN A 28 12.170 -7.849 3.177 1.00 0.00 H new ATOM 0 HA ASN A 28 15.058 -7.208 2.983 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.838 -5.293 2.220 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.620 -5.467 3.468 1.00 0.00 H new ATOM 0 HD21 ASN A 28 15.927 -4.417 2.879 1.00 0.00 H new ATOM 0 HD22 ASN A 28 16.067 -3.547 4.410 1.00 0.00 H new ATOM 473 N GLY A 29 13.605 -8.474 5.347 1.00 0.00 N ATOM 474 CA GLY A 29 13.654 -8.873 6.742 1.00 0.00 C ATOM 475 C GLY A 29 14.984 -8.547 7.391 1.00 0.00 C ATOM 476 O GLY A 29 15.047 -8.276 8.590 1.00 0.00 O ATOM 0 H GLY A 29 13.086 -9.107 4.738 1.00 0.00 H new ATOM 0 HA2 GLY A 29 12.854 -8.373 7.288 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.469 -9.945 6.817 1.00 0.00 H new TER 480 GLY A 29