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= -0.465 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 47:sc= 0.166 USER MOD Single : A 7 THR OG1 : rot 33:sc= 0.878 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 -9.483 -3.023 1.166 1.00 0.00 C HETATM 2 O ACE A 0 -9.110 -3.695 2.133 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.229 -3.639 -0.002 1.00 0.00 C HETATM 0 H1 ACE A 0 -11.206 -3.166 -0.099 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.659 -3.487 -0.919 1.00 0.00 H new HETATM 0 H3 ACE A 0 -10.358 -4.707 0.172 1.00 0.00 H new ATOM 4 N TYR A 1 -9.236 -1.726 0.961 1.00 0.00 N ATOM 5 CA TYR A 1 -8.259 -0.906 1.728 1.00 0.00 C ATOM 6 C TYR A 1 -8.772 0.565 1.695 1.00 0.00 C ATOM 7 O TYR A 1 -9.576 0.925 0.825 1.00 0.00 O ATOM 8 CB TYR A 1 -6.828 -0.990 1.051 1.00 0.00 C ATOM 9 CG TYR A 1 -5.632 -1.322 1.957 1.00 0.00 C ATOM 10 CD1 TYR A 1 -5.138 -0.399 2.875 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.968 -2.529 1.790 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.127 -0.770 3.742 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.949 -2.889 2.646 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.558 -2.027 3.648 1.00 0.00 C ATOM 15 OH TYR A 1 -2.598 -2.430 4.535 1.00 0.00 O ATOM 0 H TYR A 1 -9.718 -1.190 0.239 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.171 -1.268 2.752 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.872 -1.742 0.264 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.628 -0.034 0.567 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.543 0.602 2.910 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.251 -3.190 0.985 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.781 -0.077 4.494 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.458 -3.844 2.532 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.313 -3.342 4.317 1.00 0.00 H new ATOM 16 N THR A 2 -8.258 1.436 2.599 1.00 0.00 N ATOM 17 CA THR A 2 -8.391 2.897 2.492 1.00 0.00 C ATOM 18 C THR A 2 -7.138 3.489 3.184 1.00 0.00 C ATOM 19 O THR A 2 -6.884 3.229 4.368 1.00 0.00 O ATOM 20 CB THR A 2 -9.671 3.459 3.191 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.084 2.657 4.296 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.856 3.637 2.247 1.00 0.00 C ATOM 0 H THR A 2 -7.739 1.136 3.424 1.00 0.00 H new ATOM 0 HA THR A 2 -8.478 3.171 1.441 1.00 0.00 H new ATOM 0 HB THR A 2 -9.368 4.444 3.547 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.886 3.048 4.702 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.708 4.030 2.802 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.587 4.334 1.453 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.121 2.674 1.810 1.00 0.00 H new ATOM 23 N VAL A 3 -6.426 4.341 2.426 1.00 0.00 N ATOM 24 CA VAL A 3 -5.354 5.230 2.982 1.00 0.00 C ATOM 25 C VAL A 3 -5.423 6.489 2.008 1.00 0.00 C ATOM 26 O VAL A 3 -4.992 6.275 0.867 1.00 0.00 O ATOM 27 CB VAL A 3 -3.883 4.668 3.168 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.934 5.603 3.984 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.741 3.228 3.744 1.00 0.00 C ATOM 0 H VAL A 3 -6.564 4.443 1.421 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.560 5.421 4.035 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.574 4.630 2.123 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.949 5.142 4.063 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.845 6.564 3.477 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.344 5.756 4.982 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.685 2.969 3.819 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.197 3.185 4.733 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.242 2.521 3.083 1.00 0.00 H new ATOM 30 N PRO A 4 -5.927 7.753 2.305 1.00 0.00 N ATOM 31 CA PRO A 4 -5.930 8.906 1.348 1.00 0.00 C ATOM 32 C PRO A 4 -6.745 8.596 0.063 1.00 0.00 C ATOM 33 O PRO A 4 -7.902 8.179 0.183 1.00 0.00 O ATOM 34 CB PRO A 4 -6.503 10.077 2.168 1.00 0.00 C ATOM 35 CG PRO A 4 -7.218 9.438 3.355 1.00 0.00 C ATOM 36 CD PRO A 4 -6.380 8.201 3.637 1.00 0.00 C ATOM 0 HA PRO A 4 -4.936 9.138 0.966 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.710 10.746 2.502 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.192 10.673 1.570 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.250 10.108 4.214 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.249 9.180 3.113 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.536 8.432 4.287 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.966 7.430 4.138 1.00 0.00 H new ATOM 37 N SER A 5 -6.109 8.767 -1.112 1.00 0.00 N ATOM 38 CA SER A 5 -6.640 8.240 -2.403 1.00 0.00 C ATOM 39 C SER A 5 -5.889 6.921 -2.794 1.00 0.00 C ATOM 40 O SER A 5 -5.183 6.844 -3.809 1.00 0.00 O ATOM 41 CB SER A 5 -6.585 9.375 -3.442 1.00 0.00 C ATOM 42 OG SER A 5 -5.238 9.743 -3.702 1.00 0.00 O ATOM 0 H SER A 5 -5.224 9.266 -1.203 1.00 0.00 H new ATOM 0 HA SER A 5 -7.686 7.941 -2.332 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.066 9.054 -4.366 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.141 10.239 -3.076 1.00 0.00 H new ATOM 0 HG SER A 5 -4.702 8.937 -3.852 1.00 0.00 H new HETATM 43 C1 PYA A 6 -0.962 0.817 -7.162 1.00 0.00 C HETATM 44 C2 PYA A 6 -1.960 -0.110 -6.996 1.00 0.00 C HETATM 45 C3 PYA A 6 -2.897 0.082 -6.006 1.00 0.00 C HETATM 46 N4 PYA A 6 -2.864 1.119 -5.219 1.00 0.00 N HETATM 47 C4A PYA A 6 -1.934 2.048 -5.318 1.00 0.00 C HETATM 48 C4B PYA A 6 -1.894 3.171 -4.463 1.00 0.00 C HETATM 49 N5 PYA A 6 -2.784 3.367 -3.515 1.00 0.00 N HETATM 50 C6 PYA A 6 -2.795 4.419 -2.734 1.00 0.00 C HETATM 51 C7 PYA A 6 -1.799 5.376 -2.842 1.00 0.00 C HETATM 52 C8 PYA A 6 -0.817 5.221 -3.787 1.00 0.00 C HETATM 53 C8A PYA A 6 -0.852 4.126 -4.627 1.00 0.00 C HETATM 54 C9 PYA A 6 0.106 3.959 -5.615 1.00 0.00 C HETATM 55 C10 PYA A 6 0.064 2.872 -6.455 1.00 0.00 C HETATM 56 C1A PYA A 6 -0.930 1.916 -6.323 1.00 0.00 C HETATM 57 CB PYA A 6 -3.871 4.521 -1.615 1.00 0.00 C HETATM 58 CA PYA A 6 -5.386 4.551 -2.056 1.00 0.00 C HETATM 59 N PYA A 6 -6.048 5.881 -1.931 1.00 0.00 N HETATM 60 C PYA A 6 -6.287 3.498 -1.375 1.00 0.00 C HETATM 61 O PYA A 6 -6.114 3.159 -0.198 1.00 0.00 O HETATM 0 HC2 PYA A 6 -2.010 -0.988 -7.640 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -3.671 5.424 -1.039 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.735 3.676 -0.940 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.297 4.300 -3.113 1.00 0.00 H new HETATM 0 H9 PYA A 6 0.900 4.697 -5.727 1.00 0.00 H new HETATM 0 H8 PYA A 6 -0.016 5.956 -3.874 1.00 0.00 H new HETATM 0 H7 PYA A 6 -1.796 6.244 -2.182 1.00 0.00 H new HETATM 0 H3 PYA A 6 -3.689 -0.655 -5.877 1.00 0.00 H new HETATM 0 H10 PYA A 6 0.820 2.761 -7.232 1.00 0.00 H new HETATM 0 H1 PYA A 6 -0.209 0.690 -7.940 1.00 0.00 H new ATOM 62 N THR A 7 -7.222 2.957 -2.189 1.00 0.00 N ATOM 63 CA THR A 7 -8.018 1.760 -1.873 1.00 0.00 C ATOM 64 C THR A 7 -7.268 0.690 -2.750 1.00 0.00 C ATOM 65 O THR A 7 -7.359 0.710 -3.987 1.00 0.00 O ATOM 66 CB THR A 7 -9.504 1.914 -2.317 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.566 2.282 -3.692 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.411 2.888 -1.539 1.00 0.00 C ATOM 0 H THR A 7 -7.445 3.353 -3.102 1.00 0.00 H new ATOM 0 HA THR A 7 -8.082 1.527 -0.810 1.00 0.00 H new ATOM 0 HB THR A 7 -9.906 0.925 -2.098 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.814 1.878 -4.173 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.411 2.879 -1.972 1.00 0.00 H new ATOM 0 HG22 THR A 7 -10.465 2.580 -0.495 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.999 3.895 -1.599 1.00 0.00 H new ATOM 69 N PHE A 8 -6.458 -0.166 -2.102 1.00 0.00 N ATOM 70 CA PHE A 8 -5.455 -1.061 -2.735 1.00 0.00 C ATOM 71 C PHE A 8 -6.165 -2.400 -3.179 1.00 0.00 C ATOM 72 O PHE A 8 -7.165 -2.331 -3.902 1.00 0.00 O ATOM 73 CB PHE A 8 -4.274 -1.163 -1.699 1.00 0.00 C ATOM 74 CG PHE A 8 -3.383 0.044 -1.336 1.00 0.00 C ATOM 75 CD1 PHE A 8 -2.230 0.309 -2.059 1.00 0.00 C ATOM 76 CD2 PHE A 8 -3.615 0.745 -0.160 1.00 0.00 C ATOM 77 CE1 PHE A 8 -1.301 1.211 -1.577 1.00 0.00 C ATOM 78 CE2 PHE A 8 -2.675 1.625 0.329 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.519 1.865 -0.383 1.00 0.00 C ATOM 0 H PHE A 8 -6.479 -0.262 -1.087 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.020 -0.701 -3.667 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.708 -1.522 -0.766 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.607 -1.945 -2.062 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.058 -0.191 -3.001 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.541 0.599 0.376 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.399 1.405 -2.139 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.843 2.127 1.270 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.786 2.563 -0.006 1.00 0.00 H new ATOM 80 N SER A 9 -5.632 -3.571 -2.765 1.00 0.00 N ATOM 81 CA SER A 9 -6.250 -4.904 -2.882 1.00 0.00 C ATOM 82 C SER A 9 -6.544 -5.236 -1.419 1.00 0.00 C ATOM 83 O SER A 9 -7.609 -4.783 -0.989 1.00 0.00 O ATOM 84 CB SER A 9 -5.397 -5.842 -3.768 1.00 0.00 C ATOM 85 OG SER A 9 -5.246 -5.300 -5.072 1.00 0.00 O ATOM 0 H SER A 9 -4.715 -3.611 -2.319 1.00 0.00 H new ATOM 0 HA SER A 9 -7.183 -5.001 -3.437 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.417 -5.988 -3.314 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.869 -6.822 -3.829 1.00 0.00 H new ATOM 0 HG SER A 9 -4.702 -5.906 -5.617 1.00 0.00 H new ATOM 86 N ARG A 10 -5.715 -5.977 -0.624 1.00 0.00 N ATOM 87 CA ARG A 10 -6.141 -6.466 0.726 1.00 0.00 C ATOM 88 C ARG A 10 -5.009 -6.420 1.807 1.00 0.00 C ATOM 89 O ARG A 10 -5.123 -5.614 2.739 1.00 0.00 O ATOM 90 CB ARG A 10 -7.087 -7.711 0.605 1.00 0.00 C ATOM 91 CG ARG A 10 -6.446 -9.092 0.393 1.00 0.00 C ATOM 92 CD ARG A 10 -7.400 -10.295 0.264 1.00 0.00 C ATOM 93 NE ARG A 10 -8.014 -10.420 -1.089 1.00 0.00 N ATOM 94 CZ ARG A 10 -8.985 -11.297 -1.453 1.00 0.00 C ATOM 95 NH1 ARG A 10 -9.566 -12.208 -0.658 1.00 0.00 N ATOM 96 NH2 ARG A 10 -9.395 -11.248 -2.707 1.00 0.00 N ATOM 0 H ARG A 10 -4.767 -6.245 -0.887 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.806 -5.745 1.201 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.691 -7.760 1.511 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.771 -7.530 -0.224 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.835 -9.047 -0.508 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.771 -9.283 1.227 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.853 -11.210 0.493 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.192 -10.203 1.007 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.672 -9.786 -1.811 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.284 -12.286 0.319 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.290 -12.823 -1.031 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.984 -10.573 -3.352 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.122 -11.885 -3.031 1.00 0.00 H new ATOM 97 N SER A 11 -3.952 -7.255 1.690 1.00 0.00 N ATOM 98 CA SER A 11 -2.771 -7.277 2.617 1.00 0.00 C ATOM 99 C SER A 11 -1.388 -7.387 1.931 1.00 0.00 C ATOM 100 O SER A 11 -0.428 -6.870 2.513 1.00 0.00 O ATOM 101 CB SER A 11 -2.925 -8.398 3.662 1.00 0.00 C ATOM 102 OG SER A 11 -4.115 -8.211 4.417 1.00 0.00 O ATOM 0 H SER A 11 -3.883 -7.946 0.943 1.00 0.00 H new ATOM 0 HA SER A 11 -2.780 -6.297 3.094 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.951 -9.367 3.164 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.062 -8.405 4.327 1.00 0.00 H new ATOM 0 HG SER A 11 -4.201 -8.931 5.076 1.00 0.00 H new ATOM 103 N ASP A 12 -1.278 -8.007 0.732 1.00 0.00 N ATOM 104 CA ASP A 12 -0.049 -7.972 -0.117 1.00 0.00 C ATOM 105 C ASP A 12 0.443 -6.567 -0.577 1.00 0.00 C ATOM 106 O ASP A 12 1.656 -6.357 -0.555 1.00 0.00 O ATOM 107 CB ASP A 12 -0.205 -8.944 -1.323 1.00 0.00 C ATOM 108 CG ASP A 12 -0.109 -10.433 -0.977 1.00 0.00 C ATOM 109 OD1 ASP A 12 -1.119 -11.012 -0.523 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.977 -11.024 -1.158 1.00 0.00 O ATOM 0 H ASP A 12 -2.038 -8.549 0.320 1.00 0.00 H new ATOM 0 HA ASP A 12 0.751 -8.307 0.544 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.169 -8.759 -1.796 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.562 -8.709 -2.061 1.00 0.00 H new ATOM 111 N GLU A 13 -0.464 -5.636 -0.937 1.00 0.00 N ATOM 112 CA GLU A 13 -0.136 -4.348 -1.610 1.00 0.00 C ATOM 113 C GLU A 13 0.625 -3.314 -0.714 1.00 0.00 C ATOM 114 O GLU A 13 1.742 -2.963 -1.107 1.00 0.00 O ATOM 115 CB GLU A 13 -1.439 -3.756 -2.235 1.00 0.00 C ATOM 116 CG GLU A 13 -2.098 -4.419 -3.459 1.00 0.00 C ATOM 117 CD GLU A 13 -1.358 -4.223 -4.781 1.00 0.00 C ATOM 118 OE1 GLU A 13 -1.413 -3.107 -5.341 1.00 0.00 O ATOM 119 OE2 GLU A 13 -0.720 -5.184 -5.262 1.00 0.00 O ATOM 0 H GLU A 13 -1.463 -5.753 -0.769 1.00 0.00 H new ATOM 0 HA GLU A 13 0.583 -4.569 -2.399 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.189 -3.727 -1.444 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.223 -2.723 -2.508 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.190 -5.488 -3.268 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.109 -4.026 -3.565 1.00 0.00 H new ATOM 120 N LEU A 14 0.093 -2.854 0.459 1.00 0.00 N ATOM 121 CA LEU A 14 0.800 -1.896 1.377 1.00 0.00 C ATOM 122 C LEU A 14 2.246 -2.336 1.808 1.00 0.00 C ATOM 123 O LEU A 14 3.151 -1.497 1.769 1.00 0.00 O ATOM 124 CB LEU A 14 -0.136 -1.523 2.582 1.00 0.00 C ATOM 125 CG LEU A 14 0.190 -0.243 3.444 1.00 0.00 C ATOM 126 CD1 LEU A 14 -0.152 1.109 2.753 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.464 -0.282 4.846 1.00 0.00 C ATOM 0 H LEU A 14 -0.829 -3.132 0.795 1.00 0.00 H new ATOM 0 HA LEU A 14 0.995 -0.990 0.803 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.146 -1.405 2.188 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.156 -2.377 3.258 1.00 0.00 H new ATOM 0 HG LEU A 14 1.274 -0.284 3.552 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.105 1.933 3.418 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.417 1.199 1.828 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.218 1.143 2.528 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.205 0.624 5.394 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.547 -0.345 4.741 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.101 -1.152 5.393 1.00 0.00 H new ATOM 128 N ALA A 15 2.430 -3.628 2.150 1.00 0.00 N ATOM 129 CA ALA A 15 3.758 -4.256 2.354 1.00 0.00 C ATOM 130 C ALA A 15 4.641 -4.522 1.102 1.00 0.00 C ATOM 131 O ALA A 15 5.865 -4.458 1.259 1.00 0.00 O ATOM 132 CB ALA A 15 3.469 -5.567 3.106 1.00 0.00 C ATOM 0 H ALA A 15 1.654 -4.274 2.295 1.00 0.00 H new ATOM 0 HA ALA A 15 4.374 -3.539 2.897 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.405 -6.092 3.295 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.981 -5.342 4.054 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.816 -6.197 2.502 1.00 0.00 H new ATOM 133 N LYS A 16 4.065 -4.774 -0.102 1.00 0.00 N ATOM 134 CA LYS A 16 4.798 -4.806 -1.408 1.00 0.00 C ATOM 135 C LYS A 16 5.351 -3.390 -1.817 1.00 0.00 C ATOM 136 O LYS A 16 6.568 -3.281 -1.999 1.00 0.00 O ATOM 137 CB LYS A 16 3.861 -5.529 -2.435 1.00 0.00 C ATOM 138 CG LYS A 16 4.326 -5.789 -3.896 1.00 0.00 C ATOM 139 CD LYS A 16 5.310 -6.952 -4.171 1.00 0.00 C ATOM 140 CE LYS A 16 4.709 -8.368 -4.280 1.00 0.00 C ATOM 141 NZ LYS A 16 5.763 -9.355 -4.561 1.00 0.00 N ATOM 0 H LYS A 16 3.068 -4.964 -0.201 1.00 0.00 H new ATOM 0 HA LYS A 16 5.721 -5.382 -1.354 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.602 -6.497 -2.005 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.940 -4.948 -2.491 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.435 -5.961 -4.500 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.788 -4.872 -4.263 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.838 -6.736 -5.100 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.055 -6.961 -3.375 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.200 -8.626 -3.351 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.960 -8.392 -5.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.341 -10.303 -4.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.231 -9.117 -5.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.463 -9.344 -3.792 1.00 0.00 H new ATOM 142 N LEU A 17 4.489 -2.343 -1.886 1.00 0.00 N ATOM 143 CA LEU A 17 4.852 -0.955 -2.243 1.00 0.00 C ATOM 144 C LEU A 17 5.773 -0.219 -1.217 1.00 0.00 C ATOM 145 O LEU A 17 6.720 0.411 -1.701 1.00 0.00 O ATOM 146 CB LEU A 17 3.604 -0.115 -2.656 1.00 0.00 C ATOM 147 CG LEU A 17 2.784 -0.438 -3.968 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.853 -1.681 -3.877 1.00 0.00 C ATOM 149 CD2 LEU A 17 1.943 0.775 -4.447 1.00 0.00 C ATOM 0 H LEU A 17 3.494 -2.449 -1.688 1.00 0.00 H new ATOM 0 HA LEU A 17 5.487 -1.053 -3.124 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.901 -0.163 -1.824 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.933 0.921 -2.736 1.00 0.00 H new ATOM 0 HG LEU A 17 3.562 -0.672 -4.694 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.335 -1.818 -4.826 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.449 -2.567 -3.658 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.121 -1.530 -3.083 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.397 0.505 -5.351 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.236 1.058 -3.667 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.604 1.615 -4.660 1.00 0.00 H new ATOM 150 N LEU A 18 5.542 -0.281 0.126 1.00 0.00 N ATOM 151 CA LEU A 18 6.466 0.315 1.142 1.00 0.00 C ATOM 152 C LEU A 18 7.811 -0.454 1.355 1.00 0.00 C ATOM 153 O LEU A 18 8.796 0.227 1.661 1.00 0.00 O ATOM 154 CB LEU A 18 5.675 0.612 2.464 1.00 0.00 C ATOM 155 CG LEU A 18 4.673 1.840 2.475 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.285 1.568 1.839 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.486 2.468 3.879 1.00 0.00 C ATOM 0 H LEU A 18 4.725 -0.737 0.532 1.00 0.00 H new ATOM 0 HA LEU A 18 6.820 1.263 0.736 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.108 -0.283 2.722 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.403 0.769 3.260 1.00 0.00 H new ATOM 0 HG LEU A 18 5.179 2.559 1.830 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.675 2.470 1.897 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.413 1.283 0.795 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.790 0.760 2.378 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.788 3.303 3.814 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.091 1.717 4.564 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.447 2.826 4.248 1.00 0.00 H new ATOM 158 N ARG A 19 7.871 -1.797 1.169 1.00 0.00 N ATOM 159 CA ARG A 19 9.157 -2.571 1.085 1.00 0.00 C ATOM 160 C ARG A 19 9.978 -2.291 -0.224 1.00 0.00 C ATOM 161 O ARG A 19 11.204 -2.214 -0.104 1.00 0.00 O ATOM 162 CB ARG A 19 8.951 -4.106 1.279 1.00 0.00 C ATOM 163 CG ARG A 19 8.582 -4.585 2.708 1.00 0.00 C ATOM 164 CD ARG A 19 8.378 -6.101 2.825 1.00 0.00 C ATOM 165 NE ARG A 19 8.024 -6.467 4.219 1.00 0.00 N ATOM 166 CZ ARG A 19 7.808 -7.722 4.692 1.00 0.00 C ATOM 167 NH1 ARG A 19 7.876 -8.858 3.982 1.00 0.00 N ATOM 168 NH2 ARG A 19 7.502 -7.835 5.971 1.00 0.00 N ATOM 0 H ARG A 19 7.040 -2.380 1.072 1.00 0.00 H new ATOM 0 HA ARG A 19 9.751 -2.200 1.920 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.166 -4.433 0.597 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.867 -4.613 0.976 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.370 -4.281 3.397 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.669 -4.080 3.025 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.588 -6.422 2.146 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.288 -6.621 2.525 1.00 0.00 H new ATOM 0 HE ARG A 19 7.934 -5.702 4.887 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.109 -8.826 2.989 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.695 -9.754 4.435 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.437 -7.002 6.555 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.330 -8.756 6.375 1.00 0.00 H new ATOM 169 N LEU A 20 9.339 -2.117 -1.419 1.00 0.00 N ATOM 170 CA LEU A 20 10.012 -1.626 -2.662 1.00 0.00 C ATOM 171 C LEU A 20 10.467 -0.128 -2.624 1.00 0.00 C ATOM 172 O LEU A 20 11.639 0.131 -2.911 1.00 0.00 O ATOM 173 CB LEU A 20 9.133 -1.948 -3.935 1.00 0.00 C ATOM 174 CG LEU A 20 9.229 -3.385 -4.560 1.00 0.00 C ATOM 175 CD1 LEU A 20 7.932 -3.755 -5.322 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.457 -3.572 -5.496 1.00 0.00 C ATOM 0 H LEU A 20 8.346 -2.312 -1.548 1.00 0.00 H new ATOM 0 HA LEU A 20 10.948 -2.181 -2.727 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.090 -1.768 -3.674 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.396 -1.229 -4.711 1.00 0.00 H new ATOM 0 HG LEU A 20 9.361 -4.061 -3.715 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.030 -4.756 -5.743 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.087 -3.732 -4.634 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.765 -3.038 -6.126 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.461 -4.587 -5.893 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.398 -2.861 -6.320 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.374 -3.399 -4.932 1.00 0.00 H new ATOM 177 N HIS A 21 9.541 0.814 -2.314 1.00 0.00 N ATOM 178 CA HIS A 21 9.738 2.274 -2.466 1.00 0.00 C ATOM 179 C HIS A 21 9.027 2.881 -1.230 1.00 0.00 C ATOM 180 O HIS A 21 7.791 2.850 -1.144 1.00 0.00 O ATOM 181 CB HIS A 21 9.125 2.758 -3.816 1.00 0.00 C ATOM 182 CG HIS A 21 9.998 2.502 -5.038 1.00 0.00 C ATOM 183 ND1 HIS A 21 11.062 3.302 -5.419 1.00 0.00 N ATOM 184 CD2 HIS A 21 9.820 1.455 -5.956 1.00 0.00 C ATOM 185 CE1 HIS A 21 11.448 2.651 -6.561 1.00 0.00 C ATOM 186 NE2 HIS A 21 10.767 1.534 -6.964 1.00 0.00 N ATOM 0 H HIS A 21 8.621 0.574 -1.945 1.00 0.00 H new ATOM 0 HA HIS A 21 10.785 2.576 -2.503 1.00 0.00 H new ATOM 0 HB2 HIS A 21 8.165 2.263 -3.962 1.00 0.00 H new ATOM 0 HB3 HIS A 21 8.925 3.827 -3.746 1.00 0.00 H new ATOM 0 HD2 HIS A 21 9.054 0.696 -5.886 1.00 0.00 H new ATOM 0 HE1 HIS A 21 12.284 3.017 -7.139 1.00 0.00 H new ATOM 0 HE2 HIS A 21 10.915 0.932 -7.774 1.00 0.00 H new ATOM 187 N ALA A 22 9.833 3.369 -0.266 1.00 0.00 N ATOM 188 CA ALA A 22 9.335 3.941 1.016 1.00 0.00 C ATOM 189 C ALA A 22 8.778 5.395 0.957 1.00 0.00 C ATOM 190 O ALA A 22 7.722 5.617 1.561 1.00 0.00 O ATOM 191 CB ALA A 22 10.426 3.755 2.082 1.00 0.00 C ATOM 0 H ALA A 22 10.850 3.381 -0.348 1.00 0.00 H new ATOM 0 HA ALA A 22 8.438 3.382 1.283 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.082 4.167 3.030 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.638 2.693 2.204 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.333 4.273 1.769 1.00 0.00 H new ATOM 192 N GLY A 23 9.454 6.350 0.270 1.00 0.00 N ATOM 193 CA GLY A 23 9.011 7.757 0.156 1.00 0.00 C ATOM 194 C GLY A 23 8.112 7.955 -1.068 1.00 0.00 C ATOM 195 O GLY A 23 6.889 7.865 -0.975 1.00 0.00 O ATOM 0 H GLY A 23 10.327 6.161 -0.222 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.471 8.046 1.058 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.880 8.410 0.082 1.00 0.00 H new HETATM 196 N NH2 A 24 8.688 8.225 -2.230 1.00 0.00 N TER 197 NH2 A 24