USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 0 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 NoAdj-H: A 6 PYA H2 : A 6 PYA N : A 5 SER C :(H bumps) USER MOD NoAdj-H: A 6 PYA H : A 6 PYA N : A 5 SER C :(H bumps) USER MOD Single : A 1 TYR OH : rot 180:sc= -0.0122 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 52:sc= 0.191 USER MOD Single : A 7 THR OG1 : rot 85:sc= 1.21 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -9.472 -2.774 1.134 1.00 0.00 C HETATM 2 O ACE A 0 -9.205 -3.380 2.176 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.103 -3.479 -0.050 1.00 0.00 C HETATM 0 H1 ACE A 0 -11.063 -3.017 -0.279 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.445 -3.397 -0.915 1.00 0.00 H new HETATM 0 H3 ACE A 0 -10.255 -4.531 0.192 1.00 0.00 H new ATOM 4 N TYR A 1 -9.179 -1.493 0.869 1.00 0.00 N ATOM 5 CA TYR A 1 -8.213 -0.671 1.650 1.00 0.00 C ATOM 6 C TYR A 1 -8.644 0.825 1.583 1.00 0.00 C ATOM 7 O TYR A 1 -9.429 1.217 0.709 1.00 0.00 O ATOM 8 CB TYR A 1 -6.758 -0.830 1.030 1.00 0.00 C ATOM 9 CG TYR A 1 -5.612 -0.980 2.036 1.00 0.00 C ATOM 10 CD1 TYR A 1 -5.145 0.101 2.778 1.00 0.00 C ATOM 11 CD2 TYR A 1 -5.025 -2.225 2.209 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.248 -0.116 3.804 1.00 0.00 C ATOM 13 CE2 TYR A 1 -4.109 -2.430 3.217 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.743 -1.381 4.035 1.00 0.00 C ATOM 15 OH TYR A 1 -2.872 -1.597 5.069 1.00 0.00 O ATOM 0 H TYR A 1 -9.607 -0.981 0.097 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.202 -1.005 2.688 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.757 -1.702 0.375 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.554 0.039 0.404 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.482 1.102 2.553 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.288 -3.039 1.549 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.939 0.708 4.430 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.678 -3.409 3.367 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.616 -2.543 5.089 1.00 0.00 H new ATOM 16 N THR A 2 -8.083 1.684 2.472 1.00 0.00 N ATOM 17 CA THR A 2 -8.103 3.145 2.326 1.00 0.00 C ATOM 18 C THR A 2 -6.839 3.667 3.056 1.00 0.00 C ATOM 19 O THR A 2 -6.658 3.427 4.258 1.00 0.00 O ATOM 20 CB THR A 2 -9.364 3.817 2.961 1.00 0.00 C ATOM 21 OG1 THR A 2 -9.873 3.082 4.070 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.496 4.048 1.967 1.00 0.00 C ATOM 0 H THR A 2 -7.602 1.369 3.315 1.00 0.00 H new ATOM 0 HA THR A 2 -8.128 3.393 1.265 1.00 0.00 H new ATOM 0 HB THR A 2 -9.005 4.788 3.303 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.659 3.541 4.434 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.338 4.517 2.477 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.149 4.699 1.165 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.812 3.093 1.547 1.00 0.00 H new ATOM 23 N VAL A 3 -6.036 4.450 2.310 1.00 0.00 N ATOM 24 CA VAL A 3 -4.941 5.294 2.903 1.00 0.00 C ATOM 25 C VAL A 3 -5.065 6.642 2.064 1.00 0.00 C ATOM 26 O VAL A 3 -4.700 6.542 0.886 1.00 0.00 O ATOM 27 CB VAL A 3 -3.453 4.747 2.965 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.479 5.609 3.833 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.257 3.261 3.377 1.00 0.00 C ATOM 0 H VAL A 3 -6.112 4.526 1.296 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.102 5.366 3.979 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.197 4.828 1.908 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.485 5.161 3.818 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.428 6.619 3.427 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.844 5.648 4.859 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.194 3.021 3.378 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.666 3.103 4.375 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.774 2.615 2.667 1.00 0.00 H new ATOM 30 N PRO A 4 -5.549 7.871 2.503 1.00 0.00 N ATOM 31 CA PRO A 4 -5.632 9.096 1.644 1.00 0.00 C ATOM 32 C PRO A 4 -6.562 8.867 0.412 1.00 0.00 C ATOM 33 O PRO A 4 -7.773 8.680 0.576 1.00 0.00 O ATOM 34 CB PRO A 4 -6.103 10.205 2.604 1.00 0.00 C ATOM 35 CG PRO A 4 -6.721 9.480 3.795 1.00 0.00 C ATOM 36 CD PRO A 4 -5.889 8.209 3.901 1.00 0.00 C ATOM 0 HA PRO A 4 -4.681 9.371 1.187 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.269 10.833 2.917 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.830 10.858 2.122 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.661 10.077 4.705 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.775 9.258 3.628 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.992 8.370 4.500 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.450 7.406 4.378 1.00 0.00 H new ATOM 37 N SER A 5 -5.932 8.805 -0.776 1.00 0.00 N ATOM 38 CA SER A 5 -6.572 8.309 -2.028 1.00 0.00 C ATOM 39 C SER A 5 -5.825 7.030 -2.546 1.00 0.00 C ATOM 40 O SER A 5 -5.228 7.014 -3.632 1.00 0.00 O ATOM 41 CB SER A 5 -6.639 9.489 -3.012 1.00 0.00 C ATOM 42 OG SER A 5 -5.330 9.890 -3.397 1.00 0.00 O ATOM 0 H SER A 5 -4.963 9.096 -0.904 1.00 0.00 H new ATOM 0 HA SER A 5 -7.596 7.970 -1.873 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.212 9.203 -3.894 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.161 10.327 -2.550 1.00 0.00 H new ATOM 0 HG SER A 5 -4.828 9.109 -3.710 1.00 0.00 H new HETATM 43 C1 PYA A 6 -0.661 0.898 -6.972 1.00 0.00 C HETATM 44 C2 PYA A 6 -1.765 0.087 -6.948 1.00 0.00 C HETATM 45 C3 PYA A 6 -2.769 0.346 -6.040 1.00 0.00 C HETATM 46 N4 PYA A 6 -2.700 1.339 -5.201 1.00 0.00 N HETATM 47 C4A PYA A 6 -1.668 2.159 -5.165 1.00 0.00 C HETATM 48 C4B PYA A 6 -1.590 3.240 -4.256 1.00 0.00 C HETATM 49 N5 PYA A 6 -2.530 3.487 -3.367 1.00 0.00 N HETATM 50 C6 PYA A 6 -2.499 4.509 -2.544 1.00 0.00 C HETATM 51 C7 PYA A 6 -1.410 5.368 -2.546 1.00 0.00 C HETATM 52 C8 PYA A 6 -0.372 5.145 -3.412 1.00 0.00 C HETATM 53 C8A PYA A 6 -0.443 4.083 -4.291 1.00 0.00 C HETATM 54 C9 PYA A 6 0.582 3.845 -5.192 1.00 0.00 C HETATM 55 C10 PYA A 6 0.509 2.794 -6.074 1.00 0.00 C HETATM 56 C1A PYA A 6 -0.590 1.953 -6.079 1.00 0.00 C HETATM 57 CB PYA A 6 -3.625 4.709 -1.480 1.00 0.00 C HETATM 58 CA PYA A 6 -5.136 4.670 -1.943 1.00 0.00 C HETATM 59 N PYA A 6 -5.866 5.952 -1.719 1.00 0.00 N HETATM 60 C PYA A 6 -5.976 3.513 -1.351 1.00 0.00 C HETATM 61 O PYA A 6 -5.748 3.063 -0.221 1.00 0.00 O HETATM 0 HC2 PYA A 6 -1.848 -0.752 -7.638 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -3.454 5.671 -0.997 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.495 3.942 -0.716 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.037 4.493 -3.014 1.00 0.00 H new HETATM 0 H9 PYA A 6 1.455 4.498 -5.201 1.00 0.00 H new HETATM 0 H8 PYA A 6 0.500 5.799 -3.407 1.00 0.00 H new HETATM 0 H7 PYA A 6 -1.380 6.216 -1.862 1.00 0.00 H new HETATM 0 H3 PYA A 6 -3.647 -0.300 -6.024 1.00 0.00 H new HETATM 0 H10 PYA A 6 1.324 2.621 -6.776 1.00 0.00 H new HETATM 0 H1 PYA A 6 0.146 0.716 -7.681 1.00 0.00 H new ATOM 62 N THR A 7 -6.936 3.030 -2.175 1.00 0.00 N ATOM 63 CA THR A 7 -7.689 1.778 -1.931 1.00 0.00 C ATOM 64 C THR A 7 -6.952 0.711 -2.813 1.00 0.00 C ATOM 65 O THR A 7 -6.988 0.829 -4.044 1.00 0.00 O ATOM 66 CB THR A 7 -9.220 1.907 -2.221 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.812 0.671 -1.850 1.00 0.00 O ATOM 68 CG2 THR A 7 -9.770 2.254 -3.627 1.00 0.00 C ATOM 0 H THR A 7 -7.212 3.503 -3.035 1.00 0.00 H new ATOM 0 HA THR A 7 -7.688 1.493 -0.879 1.00 0.00 H new ATOM 0 HB THR A 7 -9.475 2.803 -1.655 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.013 0.679 -0.891 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.859 2.290 -3.593 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.384 3.224 -3.939 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.454 1.492 -4.339 1.00 0.00 H new ATOM 69 N PHE A 8 -6.283 -0.266 -2.183 1.00 0.00 N ATOM 70 CA PHE A 8 -5.324 -1.197 -2.826 1.00 0.00 C ATOM 71 C PHE A 8 -6.099 -2.497 -3.251 1.00 0.00 C ATOM 72 O PHE A 8 -6.988 -2.378 -4.100 1.00 0.00 O ATOM 73 CB PHE A 8 -4.111 -1.356 -1.851 1.00 0.00 C ATOM 74 CG PHE A 8 -3.176 -0.172 -1.548 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.433 0.638 -0.450 1.00 0.00 C ATOM 76 CD2 PHE A 8 -2.004 0.012 -2.269 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.511 1.583 -0.058 1.00 0.00 C ATOM 78 CE2 PHE A 8 -1.088 0.964 -1.872 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.342 1.753 -0.770 1.00 0.00 C ATOM 0 H PHE A 8 -6.392 -0.441 -1.184 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.891 -0.839 -3.760 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.511 -1.699 -0.897 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.490 -2.161 -2.243 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.357 0.527 0.097 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.809 -0.592 -3.143 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.704 2.194 0.811 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.170 1.092 -2.426 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.627 2.503 -0.465 1.00 0.00 H new ATOM 80 N SER A 9 -5.762 -3.690 -2.694 1.00 0.00 N ATOM 81 CA SER A 9 -6.391 -4.993 -2.978 1.00 0.00 C ATOM 82 C SER A 9 -6.705 -5.568 -1.590 1.00 0.00 C ATOM 83 O SER A 9 -7.718 -5.114 -1.048 1.00 0.00 O ATOM 84 CB SER A 9 -5.546 -5.800 -3.998 1.00 0.00 C ATOM 85 OG SER A 9 -5.435 -5.096 -5.226 1.00 0.00 O ATOM 0 H SER A 9 -5.012 -3.766 -2.007 1.00 0.00 H new ATOM 0 HA SER A 9 -7.337 -4.979 -3.520 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.553 -5.986 -3.589 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.007 -6.773 -4.171 1.00 0.00 H new ATOM 0 HG SER A 9 -4.897 -5.620 -5.856 1.00 0.00 H new ATOM 86 N ARG A 10 -5.949 -6.533 -0.989 1.00 0.00 N ATOM 87 CA ARG A 10 -6.399 -7.261 0.233 1.00 0.00 C ATOM 88 C ARG A 10 -5.175 -7.675 1.103 1.00 0.00 C ATOM 89 O ARG A 10 -4.650 -8.781 0.944 1.00 0.00 O ATOM 90 CB ARG A 10 -7.503 -8.328 -0.092 1.00 0.00 C ATOM 91 CG ARG A 10 -7.078 -9.665 -0.717 1.00 0.00 C ATOM 92 CD ARG A 10 -8.231 -10.612 -1.065 1.00 0.00 C ATOM 93 NE ARG A 10 -7.692 -11.873 -1.641 1.00 0.00 N ATOM 94 CZ ARG A 10 -7.684 -12.232 -2.954 1.00 0.00 C ATOM 95 NH1 ARG A 10 -8.166 -11.506 -3.973 1.00 0.00 N ATOM 96 NH2 ARG A 10 -7.153 -13.403 -3.251 1.00 0.00 N ATOM 0 H ARG A 10 -5.032 -6.822 -1.329 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.951 -6.603 0.905 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.031 -8.550 0.836 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.223 -7.863 -0.765 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.509 -9.460 -1.624 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.405 -10.174 -0.027 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.816 -10.831 -0.172 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.903 -10.134 -1.778 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.286 -12.538 -0.983 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.587 -10.594 -3.795 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.112 -11.866 -4.926 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.773 -13.993 -2.511 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.123 -13.718 -4.221 1.00 0.00 H new ATOM 97 N SER A 11 -4.732 -6.761 2.002 1.00 0.00 N ATOM 98 CA SER A 11 -3.541 -6.917 2.916 1.00 0.00 C ATOM 99 C SER A 11 -2.293 -7.742 2.419 1.00 0.00 C ATOM 100 O SER A 11 -1.745 -8.630 3.088 1.00 0.00 O ATOM 101 CB SER A 11 -4.059 -7.343 4.309 1.00 0.00 C ATOM 102 OG SER A 11 -4.926 -6.353 4.850 1.00 0.00 O ATOM 0 H SER A 11 -5.199 -5.862 2.125 1.00 0.00 H new ATOM 0 HA SER A 11 -3.071 -5.934 2.944 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.588 -8.293 4.230 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.217 -7.502 4.982 1.00 0.00 H new ATOM 0 HG SER A 11 -5.244 -6.643 5.731 1.00 0.00 H new ATOM 103 N ASP A 12 -1.858 -7.351 1.208 1.00 0.00 N ATOM 104 CA ASP A 12 -0.601 -7.796 0.535 1.00 0.00 C ATOM 105 C ASP A 12 0.143 -6.617 -0.159 1.00 0.00 C ATOM 106 O ASP A 12 1.374 -6.651 -0.211 1.00 0.00 O ATOM 107 CB ASP A 12 -0.907 -8.956 -0.457 1.00 0.00 C ATOM 108 CG ASP A 12 0.307 -9.790 -0.872 1.00 0.00 C ATOM 109 OD1 ASP A 12 1.149 -9.284 -1.645 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.420 -10.953 -0.425 1.00 0.00 O ATOM 0 H ASP A 12 -2.386 -6.689 0.639 1.00 0.00 H new ATOM 0 HA ASP A 12 0.078 -8.171 1.301 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.645 -9.617 -0.003 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.364 -8.536 -1.353 1.00 0.00 H new ATOM 111 N GLU A 13 -0.603 -5.623 -0.681 1.00 0.00 N ATOM 112 CA GLU A 13 -0.108 -4.531 -1.555 1.00 0.00 C ATOM 113 C GLU A 13 0.676 -3.440 -0.757 1.00 0.00 C ATOM 114 O GLU A 13 1.861 -3.298 -1.061 1.00 0.00 O ATOM 115 CB GLU A 13 -1.315 -3.952 -2.356 1.00 0.00 C ATOM 116 CG GLU A 13 -2.030 -4.784 -3.443 1.00 0.00 C ATOM 117 CD GLU A 13 -1.251 -4.927 -4.748 1.00 0.00 C ATOM 118 OE1 GLU A 13 -1.298 -3.995 -5.580 1.00 0.00 O ATOM 119 OE2 GLU A 13 -0.592 -5.970 -4.943 1.00 0.00 O ATOM 0 H GLU A 13 -1.605 -5.553 -0.501 1.00 0.00 H new ATOM 0 HA GLU A 13 0.620 -4.932 -2.260 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.072 -3.665 -1.626 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.969 -3.035 -2.834 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.234 -5.778 -3.046 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.994 -4.324 -3.659 1.00 0.00 H new ATOM 120 N LEU A 14 0.105 -2.728 0.264 1.00 0.00 N ATOM 121 CA LEU A 14 0.847 -1.738 1.116 1.00 0.00 C ATOM 122 C LEU A 14 2.196 -2.256 1.738 1.00 0.00 C ATOM 123 O LEU A 14 3.180 -1.510 1.685 1.00 0.00 O ATOM 124 CB LEU A 14 -0.160 -1.114 2.147 1.00 0.00 C ATOM 125 CG LEU A 14 0.264 0.137 3.003 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.375 1.476 2.221 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.625 0.338 4.252 1.00 0.00 C ATOM 0 H LEU A 14 -0.878 -2.823 0.520 1.00 0.00 H new ATOM 0 HA LEU A 14 1.219 -0.946 0.466 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.060 -0.840 1.596 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.441 -1.903 2.844 1.00 0.00 H new ATOM 0 HG LEU A 14 1.276 -0.120 3.316 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.673 2.272 2.903 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.121 1.376 1.433 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.591 1.720 1.778 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.285 1.215 4.803 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.660 0.482 3.942 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.557 -0.541 4.892 1.00 0.00 H new ATOM 128 N ALA A 15 2.219 -3.501 2.262 1.00 0.00 N ATOM 129 CA ALA A 15 3.464 -4.214 2.655 1.00 0.00 C ATOM 130 C ALA A 15 4.434 -4.657 1.517 1.00 0.00 C ATOM 131 O ALA A 15 5.642 -4.660 1.770 1.00 0.00 O ATOM 132 CB ALA A 15 3.014 -5.428 3.487 1.00 0.00 C ATOM 0 H ALA A 15 1.373 -4.046 2.427 1.00 0.00 H new ATOM 0 HA ALA A 15 4.077 -3.497 3.202 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.889 -5.995 3.806 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.464 -5.085 4.363 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.370 -6.066 2.881 1.00 0.00 H new ATOM 133 N LYS A 16 3.930 -4.979 0.298 1.00 0.00 N ATOM 134 CA LYS A 16 4.750 -5.179 -0.937 1.00 0.00 C ATOM 135 C LYS A 16 5.400 -3.835 -1.448 1.00 0.00 C ATOM 136 O LYS A 16 6.630 -3.791 -1.559 1.00 0.00 O ATOM 137 CB LYS A 16 3.837 -5.965 -1.944 1.00 0.00 C ATOM 138 CG LYS A 16 4.409 -6.434 -3.313 1.00 0.00 C ATOM 139 CD LYS A 16 5.322 -7.686 -3.355 1.00 0.00 C ATOM 140 CE LYS A 16 4.623 -9.062 -3.352 1.00 0.00 C ATOM 141 NZ LYS A 16 5.615 -10.146 -3.412 1.00 0.00 N ATOM 0 H LYS A 16 2.931 -5.110 0.138 1.00 0.00 H new ATOM 0 HA LYS A 16 5.642 -5.781 -0.764 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.471 -6.851 -1.425 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.971 -5.338 -2.153 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.564 -6.620 -3.977 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.971 -5.602 -3.738 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.943 -7.623 -4.249 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.993 -7.645 -2.497 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.017 -9.166 -2.452 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.946 -9.134 -4.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.127 -11.064 -3.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.176 -10.055 -4.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.245 -10.086 -2.587 1.00 0.00 H new ATOM 142 N LEU A 17 4.593 -2.768 -1.675 1.00 0.00 N ATOM 143 CA LEU A 17 5.020 -1.436 -2.144 1.00 0.00 C ATOM 144 C LEU A 17 5.913 -0.615 -1.161 1.00 0.00 C ATOM 145 O LEU A 17 6.830 0.018 -1.695 1.00 0.00 O ATOM 146 CB LEU A 17 3.810 -0.612 -2.681 1.00 0.00 C ATOM 147 CG LEU A 17 3.053 -1.007 -4.012 1.00 0.00 C ATOM 148 CD1 LEU A 17 2.127 -2.253 -3.908 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.226 0.174 -4.589 1.00 0.00 C ATOM 0 H LEU A 17 3.585 -2.820 -1.528 1.00 0.00 H new ATOM 0 HA LEU A 17 5.698 -1.644 -2.972 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.063 -0.596 -1.887 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.160 0.412 -2.810 1.00 0.00 H new ATOM 0 HG LEU A 17 3.868 -1.270 -4.686 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.656 -2.438 -4.873 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.718 -3.122 -3.620 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.357 -2.073 -3.158 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.724 -0.145 -5.502 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.482 0.489 -3.857 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.891 1.008 -4.813 1.00 0.00 H new ATOM 150 N LEU A 18 5.694 -0.584 0.189 1.00 0.00 N ATOM 151 CA LEU A 18 6.557 0.218 1.127 1.00 0.00 C ATOM 152 C LEU A 18 8.058 -0.207 1.228 1.00 0.00 C ATOM 153 O LEU A 18 8.897 0.696 1.306 1.00 0.00 O ATOM 154 CB LEU A 18 5.905 0.371 2.543 1.00 0.00 C ATOM 155 CG LEU A 18 4.650 1.318 2.668 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.774 0.962 3.888 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.957 2.841 2.668 1.00 0.00 C ATOM 0 H LEU A 18 4.941 -1.095 0.650 1.00 0.00 H new ATOM 0 HA LEU A 18 6.597 1.196 0.648 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.614 -0.621 2.888 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.671 0.735 3.228 1.00 0.00 H new ATOM 0 HG LEU A 18 4.099 1.125 1.748 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.922 1.640 3.934 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.417 -0.064 3.793 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.364 1.058 4.800 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.026 3.400 2.758 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.607 3.081 3.509 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.454 3.112 1.736 1.00 0.00 H new ATOM 158 N ARG A 19 8.381 -1.525 1.191 1.00 0.00 N ATOM 159 CA ARG A 19 9.786 -2.040 1.038 1.00 0.00 C ATOM 160 C ARG A 19 10.461 -1.705 -0.340 1.00 0.00 C ATOM 161 O ARG A 19 11.658 -1.403 -0.315 1.00 0.00 O ATOM 162 CB ARG A 19 9.881 -3.568 1.340 1.00 0.00 C ATOM 163 CG ARG A 19 9.756 -3.992 2.829 1.00 0.00 C ATOM 164 CD ARG A 19 9.841 -5.506 3.056 1.00 0.00 C ATOM 165 NE ARG A 19 9.707 -5.818 4.503 1.00 0.00 N ATOM 166 CZ ARG A 19 9.502 -7.046 5.046 1.00 0.00 C ATOM 167 NH1 ARG A 19 9.383 -8.199 4.372 1.00 0.00 N ATOM 168 NH2 ARG A 19 9.411 -7.110 6.361 1.00 0.00 N ATOM 0 H ARG A 19 7.685 -2.267 1.265 1.00 0.00 H new ATOM 0 HA ARG A 19 10.358 -1.494 1.788 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.100 -4.076 0.774 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.836 -3.931 0.961 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.544 -3.504 3.402 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.806 -3.629 3.221 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.055 -6.010 2.494 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.792 -5.884 2.682 1.00 0.00 H new ATOM 0 HE ARG A 19 9.776 -5.034 5.151 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.446 -8.203 3.354 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.230 -9.072 4.877 1.00 0.00 H new ATOM 0 HH21 ARG A 19 9.494 -6.261 6.920 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.257 -8.009 6.818 1.00 0.00 H new ATOM 169 N LEU A 20 9.727 -1.727 -1.488 1.00 0.00 N ATOM 170 CA LEU A 20 10.216 -1.208 -2.805 1.00 0.00 C ATOM 171 C LEU A 20 10.425 0.342 -2.876 1.00 0.00 C ATOM 172 O LEU A 20 11.514 0.764 -3.277 1.00 0.00 O ATOM 173 CB LEU A 20 9.310 -1.740 -3.983 1.00 0.00 C ATOM 174 CG LEU A 20 9.593 -3.177 -4.550 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.321 -3.792 -5.185 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.763 -3.218 -5.574 1.00 0.00 C ATOM 0 H LEU A 20 8.780 -2.104 -1.530 1.00 0.00 H new ATOM 0 HA LEU A 20 11.223 -1.610 -2.920 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.275 -1.715 -3.643 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.392 -1.034 -4.810 1.00 0.00 H new ATOM 0 HG LEU A 20 9.896 -3.775 -3.690 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.550 -4.786 -5.568 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.537 -3.865 -4.431 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.980 -3.158 -6.003 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.904 -4.240 -5.925 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.528 -2.573 -6.421 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.678 -2.870 -5.095 1.00 0.00 H new ATOM 177 N HIS A 21 9.387 1.145 -2.532 1.00 0.00 N ATOM 178 CA HIS A 21 9.332 2.606 -2.768 1.00 0.00 C ATOM 179 C HIS A 21 8.623 3.168 -1.510 1.00 0.00 C ATOM 180 O HIS A 21 7.419 2.942 -1.322 1.00 0.00 O ATOM 181 CB HIS A 21 8.556 2.908 -4.085 1.00 0.00 C ATOM 182 CG HIS A 21 9.368 2.717 -5.360 1.00 0.00 C ATOM 183 ND1 HIS A 21 10.263 3.647 -5.864 1.00 0.00 N ATOM 184 CD2 HIS A 21 9.290 1.602 -6.212 1.00 0.00 C ATOM 185 CE1 HIS A 21 10.661 2.995 -7.001 1.00 0.00 C ATOM 186 NE2 HIS A 21 10.137 1.764 -7.295 1.00 0.00 N ATOM 0 H HIS A 21 8.549 0.786 -2.074 1.00 0.00 H new ATOM 0 HA HIS A 21 10.312 3.065 -2.902 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.678 2.263 -4.129 1.00 0.00 H new ATOM 0 HB3 HIS A 21 8.195 3.936 -4.051 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.659 0.741 -6.046 1.00 0.00 H new ATOM 0 HE1 HIS A 21 11.384 3.449 -7.662 1.00 0.00 H new ATOM 0 HE2 HIS A 21 10.319 1.145 -8.085 1.00 0.00 H new ATOM 187 N ALA A 22 9.405 3.843 -0.643 1.00 0.00 N ATOM 188 CA ALA A 22 8.912 4.410 0.643 1.00 0.00 C ATOM 189 C ALA A 22 8.107 5.741 0.556 1.00 0.00 C ATOM 190 O ALA A 22 7.084 5.822 1.247 1.00 0.00 O ATOM 191 CB ALA A 22 10.095 4.483 1.620 1.00 0.00 C ATOM 0 H ALA A 22 10.397 4.014 -0.808 1.00 0.00 H new ATOM 0 HA ALA A 22 8.147 3.728 1.014 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.757 4.896 2.570 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.496 3.482 1.781 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.873 5.123 1.203 1.00 0.00 H new ATOM 192 N GLY A 23 8.549 6.740 -0.243 1.00 0.00 N ATOM 193 CA GLY A 23 7.850 8.031 -0.382 1.00 0.00 C ATOM 194 C GLY A 23 8.519 8.891 -1.456 1.00 0.00 C ATOM 195 O GLY A 23 8.154 8.833 -2.629 1.00 0.00 O ATOM 0 H GLY A 23 9.397 6.671 -0.806 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.806 7.859 -0.644 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.857 8.559 0.571 1.00 0.00 H new HETATM 196 N NH2 A 24 9.500 9.699 -1.087 1.00 0.00 N TER 197 NH2 A 24