USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=7 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 0:sc= 0.681 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= -1.01 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+ -162:sc= 0 (180deg=-0.421) USER MOD Single : A 21 HIS : no HD1:sc= -0.0437 X(o=-0.044,f=-0.52) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -10.243 -1.761 1.019 1.00 0.00 C HETATM 2 O ACE A 0 -11.133 -1.835 1.871 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.336 -2.602 -0.256 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.354 -1.944 -1.125 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.472 -3.264 -0.319 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.249 -3.198 -0.233 1.00 0.00 H new ATOM 4 N TYR A 1 -9.130 -1.007 1.125 1.00 0.00 N ATOM 5 CA TYR A 1 -8.678 -0.346 2.379 1.00 0.00 C ATOM 6 C TYR A 1 -8.156 1.069 2.033 1.00 0.00 C ATOM 7 O TYR A 1 -6.988 1.216 1.642 1.00 0.00 O ATOM 8 CB TYR A 1 -7.609 -1.232 3.087 1.00 0.00 C ATOM 9 CG TYR A 1 -6.271 -1.534 2.353 1.00 0.00 C ATOM 10 CD1 TYR A 1 -6.215 -2.522 1.380 1.00 0.00 C ATOM 11 CD2 TYR A 1 -5.113 -0.834 2.663 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.997 -2.969 0.915 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.896 -1.279 2.192 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.837 -2.368 1.345 1.00 0.00 C ATOM 15 OH TYR A 1 -2.636 -2.833 0.888 1.00 0.00 O ATOM 0 H TYR A 1 -8.508 -0.834 0.335 1.00 0.00 H new ATOM 0 HA TYR A 1 -9.504 -0.233 3.082 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.363 -0.755 4.036 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.078 -2.188 3.322 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -7.129 -2.942 0.986 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.165 0.057 3.271 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.954 -3.790 0.214 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.987 -0.775 2.486 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.787 -3.583 0.276 1.00 0.00 H new ATOM 16 N THR A 2 -8.999 2.123 2.142 1.00 0.00 N ATOM 17 CA THR A 2 -8.654 3.477 1.620 1.00 0.00 C ATOM 18 C THR A 2 -7.648 4.150 2.607 1.00 0.00 C ATOM 19 O THR A 2 -7.951 4.344 3.789 1.00 0.00 O ATOM 20 CB THR A 2 -9.900 4.386 1.391 1.00 0.00 C ATOM 21 OG1 THR A 2 -11.053 3.630 1.032 1.00 0.00 O ATOM 22 CG2 THR A 2 -9.752 5.480 0.319 1.00 0.00 C ATOM 0 H THR A 2 -9.917 2.068 2.582 1.00 0.00 H new ATOM 0 HA THR A 2 -8.199 3.352 0.637 1.00 0.00 H new ATOM 0 HB THR A 2 -10.004 4.873 2.361 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.812 4.235 0.899 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.680 6.048 0.248 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.937 6.150 0.593 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.535 5.018 -0.644 1.00 0.00 H new ATOM 23 N VAL A 3 -6.494 4.474 2.032 1.00 0.00 N ATOM 24 CA VAL A 3 -5.393 5.244 2.705 1.00 0.00 C ATOM 25 C VAL A 3 -5.466 6.618 1.903 1.00 0.00 C ATOM 26 O VAL A 3 -5.009 6.570 0.752 1.00 0.00 O ATOM 27 CB VAL A 3 -3.950 4.594 2.741 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.882 5.398 3.550 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.856 3.103 3.182 1.00 0.00 C ATOM 0 H VAL A 3 -6.270 4.216 1.071 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.547 5.314 3.782 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.721 4.638 1.676 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.928 4.872 3.515 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.766 6.390 3.113 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.206 5.493 4.586 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.814 2.783 3.163 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.250 2.997 4.193 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.438 2.484 2.499 1.00 0.00 H new ATOM 30 N PRO A 4 -6.031 7.808 2.345 1.00 0.00 N ATOM 31 CA PRO A 4 -6.179 9.032 1.499 1.00 0.00 C ATOM 32 C PRO A 4 -7.139 8.755 0.299 1.00 0.00 C ATOM 33 O PRO A 4 -8.365 8.708 0.457 1.00 0.00 O ATOM 34 CB PRO A 4 -6.646 10.116 2.491 1.00 0.00 C ATOM 35 CG PRO A 4 -7.251 9.365 3.674 1.00 0.00 C ATOM 36 CD PRO A 4 -6.426 8.086 3.738 1.00 0.00 C ATOM 0 HA PRO A 4 -5.264 9.360 1.006 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.811 10.740 2.810 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.380 10.777 2.031 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.174 9.940 4.597 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.309 9.154 3.518 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.552 8.213 4.377 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.008 7.263 4.154 1.00 0.00 H new ATOM 37 N SER A 5 -6.507 8.489 -0.863 1.00 0.00 N ATOM 38 CA SER A 5 -7.169 7.896 -2.063 1.00 0.00 C ATOM 39 C SER A 5 -6.349 6.658 -2.564 1.00 0.00 C ATOM 40 O SER A 5 -5.771 6.659 -3.661 1.00 0.00 O ATOM 41 CB SER A 5 -7.438 8.990 -3.097 1.00 0.00 C ATOM 42 OG SER A 5 -8.022 8.427 -4.263 1.00 0.00 O ATOM 0 H SER A 5 -5.515 8.678 -1.005 1.00 0.00 H new ATOM 0 HA SER A 5 -8.154 7.494 -1.824 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.103 9.744 -2.676 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.507 9.495 -3.355 1.00 0.00 H new ATOM 0 HG SER A 5 -8.192 9.135 -4.918 1.00 0.00 H new HETATM 43 C1 PYA A 6 -1.128 1.127 -7.424 1.00 0.00 C HETATM 44 C2 PYA A 6 -2.097 0.168 -7.280 1.00 0.00 C HETATM 45 C3 PYA A 6 -3.020 0.295 -6.267 1.00 0.00 C HETATM 46 N4 PYA A 6 -3.000 1.298 -5.438 1.00 0.00 N HETATM 47 C4A PYA A 6 -2.092 2.252 -5.509 1.00 0.00 C HETATM 48 C4B PYA A 6 -2.064 3.339 -4.606 1.00 0.00 C HETATM 49 N5 PYA A 6 -2.921 3.455 -3.613 1.00 0.00 N HETATM 50 C6 PYA A 6 -2.953 4.484 -2.800 1.00 0.00 C HETATM 51 C7 PYA A 6 -2.016 5.498 -2.925 1.00 0.00 C HETATM 52 C8 PYA A 6 -1.063 5.421 -3.908 1.00 0.00 C HETATM 53 C8A PYA A 6 -1.071 4.345 -4.773 1.00 0.00 C HETATM 54 C9 PYA A 6 -0.133 4.248 -5.788 1.00 0.00 C HETATM 55 C10 PYA A 6 -0.150 3.184 -6.658 1.00 0.00 C HETATM 56 C1A PYA A 6 -1.108 2.191 -6.541 1.00 0.00 C HETATM 57 CB PYA A 6 -3.966 4.501 -1.614 1.00 0.00 C HETATM 58 CA PYA A 6 -5.506 4.351 -1.941 1.00 0.00 C HETATM 59 N PYA A 6 -6.294 5.600 -1.710 1.00 0.00 N HETATM 60 C PYA A 6 -6.214 3.156 -1.262 1.00 0.00 C HETATM 61 O PYA A 6 -5.844 2.716 -0.168 1.00 0.00 O HETATM 0 HC2 PYA A 6 -2.136 -0.684 -7.959 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -3.830 5.438 -1.074 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.691 3.697 -0.931 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.491 4.141 -3.010 1.00 0.00 H new HETATM 0 H9 PYA A 6 0.626 5.023 -5.898 1.00 0.00 H new HETATM 0 H8 PYA A 6 -0.308 6.201 -4.005 1.00 0.00 H new HETATM 0 H7 PYA A 6 -2.037 6.351 -2.246 1.00 0.00 H new HETATM 0 H3 PYA A 6 -3.791 -0.467 -6.156 1.00 0.00 H new HETATM 0 H10 PYA A 6 0.598 3.121 -7.448 1.00 0.00 H new HETATM 0 H1 PYA A 6 -0.387 1.052 -8.220 1.00 0.00 H new ATOM 62 N THR A 7 -7.216 2.617 -1.997 1.00 0.00 N ATOM 63 CA THR A 7 -7.889 1.338 -1.692 1.00 0.00 C ATOM 64 C THR A 7 -7.179 0.302 -2.617 1.00 0.00 C ATOM 65 O THR A 7 -7.516 0.247 -3.806 1.00 0.00 O ATOM 66 CB THR A 7 -9.445 1.465 -1.808 1.00 0.00 C ATOM 67 OG1 THR A 7 -10.005 0.253 -1.337 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.135 1.762 -3.164 1.00 0.00 C ATOM 0 H THR A 7 -7.584 3.070 -2.834 1.00 0.00 H new ATOM 0 HA THR A 7 -7.791 1.004 -0.659 1.00 0.00 H new ATOM 0 HB THR A 7 -9.632 2.375 -1.237 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.982 0.300 -1.395 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.214 1.809 -3.020 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.779 2.716 -3.552 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.897 0.970 -3.874 1.00 0.00 H new ATOM 69 N PHE A 8 -6.173 -0.444 -2.093 1.00 0.00 N ATOM 70 CA PHE A 8 -5.239 -1.274 -2.920 1.00 0.00 C ATOM 71 C PHE A 8 -5.941 -2.622 -3.324 1.00 0.00 C ATOM 72 O PHE A 8 -6.715 -2.580 -4.287 1.00 0.00 O ATOM 73 CB PHE A 8 -3.815 -1.376 -2.270 1.00 0.00 C ATOM 74 CG PHE A 8 -3.026 -0.126 -1.836 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.356 0.503 -0.642 1.00 0.00 C ATOM 76 CD2 PHE A 8 -1.886 0.281 -2.522 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.538 1.483 -0.129 1.00 0.00 C ATOM 78 CE2 PHE A 8 -1.081 1.277 -2.007 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.406 1.878 -0.810 1.00 0.00 C ATOM 0 H PHE A 8 -5.981 -0.492 -1.092 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.023 -0.782 -3.868 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.917 -2.006 -1.387 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.185 -1.916 -2.976 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.256 0.222 -0.116 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.630 -0.185 -3.462 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.784 1.947 0.815 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.195 1.586 -2.543 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.776 2.656 -0.406 1.00 0.00 H new ATOM 80 N SER A 9 -5.712 -3.757 -2.615 1.00 0.00 N ATOM 81 CA SER A 9 -6.423 -5.039 -2.795 1.00 0.00 C ATOM 82 C SER A 9 -6.753 -5.453 -1.356 1.00 0.00 C ATOM 83 O SER A 9 -7.737 -4.899 -0.850 1.00 0.00 O ATOM 84 CB SER A 9 -5.654 -5.988 -3.753 1.00 0.00 C ATOM 85 OG SER A 9 -5.494 -5.383 -5.028 1.00 0.00 O ATOM 0 H SER A 9 -5.005 -3.801 -1.881 1.00 0.00 H new ATOM 0 HA SER A 9 -7.365 -5.022 -3.343 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.677 -6.227 -3.332 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.196 -6.928 -3.855 1.00 0.00 H new ATOM 0 HG SER A 9 -5.006 -5.992 -5.620 1.00 0.00 H new ATOM 86 N ARG A 10 -6.031 -6.393 -0.679 1.00 0.00 N ATOM 87 CA ARG A 10 -6.477 -6.971 0.619 1.00 0.00 C ATOM 88 C ARG A 10 -5.241 -7.394 1.465 1.00 0.00 C ATOM 89 O ARG A 10 -4.794 -8.541 1.374 1.00 0.00 O ATOM 90 CB ARG A 10 -7.664 -7.978 0.438 1.00 0.00 C ATOM 91 CG ARG A 10 -7.366 -9.403 -0.067 1.00 0.00 C ATOM 92 CD ARG A 10 -8.574 -10.325 -0.326 1.00 0.00 C ATOM 93 NE ARG A 10 -9.148 -10.918 0.916 1.00 0.00 N ATOM 94 CZ ARG A 10 -10.049 -11.932 0.982 1.00 0.00 C ATOM 95 NH1 ARG A 10 -10.584 -12.583 -0.062 1.00 0.00 N ATOM 96 NH2 ARG A 10 -10.433 -12.313 2.185 1.00 0.00 N ATOM 0 H ARG A 10 -5.141 -6.764 -1.012 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.955 -6.222 1.250 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.168 -8.069 1.400 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.376 -7.526 -0.253 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.798 -9.321 -0.994 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.718 -9.891 0.661 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.350 -9.758 -0.840 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.270 -11.129 -0.996 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.833 -10.524 1.802 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.319 -12.327 -1.013 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.256 -13.334 0.095 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.055 -11.850 3.012 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.108 -13.070 2.289 1.00 0.00 H new ATOM 97 N SER A 11 -4.686 -6.438 2.255 1.00 0.00 N ATOM 98 CA SER A 11 -3.428 -6.584 3.073 1.00 0.00 C ATOM 99 C SER A 11 -2.265 -7.507 2.546 1.00 0.00 C ATOM 100 O SER A 11 -1.722 -8.387 3.228 1.00 0.00 O ATOM 101 CB SER A 11 -3.843 -6.868 4.533 1.00 0.00 C ATOM 102 OG SER A 11 -4.471 -8.139 4.618 1.00 0.00 O ATOM 0 H SER A 11 -5.105 -5.513 2.351 1.00 0.00 H new ATOM 0 HA SER A 11 -2.910 -5.630 2.976 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.967 -6.841 5.181 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.523 -6.092 4.884 1.00 0.00 H new ATOM 0 HG SER A 11 -4.731 -8.314 5.547 1.00 0.00 H new ATOM 103 N ASP A 12 -1.897 -7.213 1.287 1.00 0.00 N ATOM 104 CA ASP A 12 -0.707 -7.763 0.567 1.00 0.00 C ATOM 105 C ASP A 12 0.038 -6.693 -0.278 1.00 0.00 C ATOM 106 O ASP A 12 1.246 -6.846 -0.466 1.00 0.00 O ATOM 107 CB ASP A 12 -1.082 -8.984 -0.316 1.00 0.00 C ATOM 108 CG ASP A 12 -1.378 -10.263 0.469 1.00 0.00 C ATOM 109 OD1 ASP A 12 -2.366 -10.282 1.236 1.00 0.00 O ATOM 110 OD2 ASP A 12 -0.626 -11.249 0.320 1.00 0.00 O ATOM 0 H ASP A 12 -2.432 -6.563 0.711 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.020 -8.096 1.345 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.956 -8.729 -0.915 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.265 -9.179 -1.011 1.00 0.00 H new ATOM 111 N GLU A 13 -0.673 -5.661 -0.773 1.00 0.00 N ATOM 112 CA GLU A 13 -0.165 -4.632 -1.716 1.00 0.00 C ATOM 113 C GLU A 13 0.668 -3.532 -0.974 1.00 0.00 C ATOM 114 O GLU A 13 1.857 -3.443 -1.278 1.00 0.00 O ATOM 115 CB GLU A 13 -1.374 -4.047 -2.514 1.00 0.00 C ATOM 116 CG GLU A 13 -2.198 -4.911 -3.490 1.00 0.00 C ATOM 117 CD GLU A 13 -1.498 -5.212 -4.812 1.00 0.00 C ATOM 118 OE1 GLU A 13 -0.724 -6.192 -4.875 1.00 0.00 O ATOM 119 OE2 GLU A 13 -1.718 -4.469 -5.793 1.00 0.00 O ATOM 0 H GLU A 13 -1.650 -5.511 -0.522 1.00 0.00 H new ATOM 0 HA GLU A 13 0.527 -5.087 -2.424 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.073 -3.648 -1.779 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.994 -3.200 -3.086 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.446 -5.853 -3.001 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.140 -4.403 -3.699 1.00 0.00 H new ATOM 120 N LEU A 14 0.112 -2.754 0.004 1.00 0.00 N ATOM 121 CA LEU A 14 0.840 -1.753 0.861 1.00 0.00 C ATOM 122 C LEU A 14 2.236 -2.224 1.411 1.00 0.00 C ATOM 123 O LEU A 14 3.214 -1.499 1.214 1.00 0.00 O ATOM 124 CB LEU A 14 -0.188 -1.268 1.951 1.00 0.00 C ATOM 125 CG LEU A 14 0.168 -0.080 2.924 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.000 1.333 2.304 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.611 -0.154 4.263 1.00 0.00 C ATOM 0 H LEU A 14 -0.882 -2.804 0.227 1.00 0.00 H new ATOM 0 HA LEU A 14 1.160 -0.907 0.252 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.103 -0.990 1.427 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.426 -2.131 2.573 1.00 0.00 H new ATOM 0 HG LEU A 14 1.231 -0.219 3.119 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.266 2.089 3.043 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.652 1.429 1.436 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.036 1.475 1.997 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.328 0.687 4.895 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.682 -0.114 4.064 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.371 -1.087 4.772 1.00 0.00 H new ATOM 128 N ALA A 15 2.305 -3.427 2.023 1.00 0.00 N ATOM 129 CA ALA A 15 3.577 -4.098 2.393 1.00 0.00 C ATOM 130 C ALA A 15 4.513 -4.586 1.250 1.00 0.00 C ATOM 131 O ALA A 15 5.726 -4.601 1.476 1.00 0.00 O ATOM 132 CB ALA A 15 3.173 -5.268 3.303 1.00 0.00 C ATOM 0 H ALA A 15 1.476 -3.965 2.277 1.00 0.00 H new ATOM 0 HA ALA A 15 4.204 -3.343 2.867 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.065 -5.810 3.616 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.655 -4.884 4.182 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.511 -5.941 2.758 1.00 0.00 H new ATOM 133 N LYS A 16 3.979 -4.939 0.057 1.00 0.00 N ATOM 134 CA LYS A 16 4.763 -5.181 -1.192 1.00 0.00 C ATOM 135 C LYS A 16 5.374 -3.847 -1.777 1.00 0.00 C ATOM 136 O LYS A 16 6.598 -3.791 -1.940 1.00 0.00 O ATOM 137 CB LYS A 16 3.817 -6.001 -2.136 1.00 0.00 C ATOM 138 CG LYS A 16 4.359 -6.553 -3.484 1.00 0.00 C ATOM 139 CD LYS A 16 5.160 -7.882 -3.462 1.00 0.00 C ATOM 140 CE LYS A 16 4.374 -9.215 -3.390 1.00 0.00 C ATOM 141 NZ LYS A 16 3.906 -9.531 -2.026 1.00 0.00 N ATOM 0 H LYS A 16 2.976 -5.067 -0.074 1.00 0.00 H new ATOM 0 HA LYS A 16 5.665 -5.770 -1.026 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.443 -6.850 -1.564 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.959 -5.369 -2.365 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.510 -6.687 -4.155 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.997 -5.787 -3.925 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.780 -7.910 -4.358 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.836 -7.848 -2.607 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.516 -9.162 -4.060 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.009 -10.025 -3.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.665 -10.541 -1.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.658 -9.314 -1.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.064 -8.961 -1.807 1.00 0.00 H new ATOM 142 N LEU A 17 4.544 -2.796 -2.003 1.00 0.00 N ATOM 143 CA LEU A 17 4.933 -1.459 -2.494 1.00 0.00 C ATOM 144 C LEU A 17 5.856 -0.638 -1.536 1.00 0.00 C ATOM 145 O LEU A 17 6.846 -0.116 -2.061 1.00 0.00 O ATOM 146 CB LEU A 17 3.685 -0.661 -2.986 1.00 0.00 C ATOM 147 CG LEU A 17 2.873 -1.078 -4.275 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.976 -2.340 -4.119 1.00 0.00 C ATOM 149 CD2 LEU A 17 1.992 0.085 -4.808 1.00 0.00 C ATOM 0 H LEU A 17 3.540 -2.867 -1.839 1.00 0.00 H new ATOM 0 HA LEU A 17 5.578 -1.638 -3.354 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.975 -0.649 -2.159 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.012 0.367 -3.141 1.00 0.00 H new ATOM 0 HG LEU A 17 3.657 -1.329 -4.989 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.463 -2.540 -5.059 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.596 -3.197 -3.855 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.240 -2.169 -3.333 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.451 -0.245 -5.695 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.280 0.384 -4.039 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.626 0.934 -5.065 1.00 0.00 H new ATOM 150 N LEU A 18 5.592 -0.531 -0.199 1.00 0.00 N ATOM 151 CA LEU A 18 6.536 0.124 0.764 1.00 0.00 C ATOM 152 C LEU A 18 7.897 -0.612 1.033 1.00 0.00 C ATOM 153 O LEU A 18 8.752 0.000 1.681 1.00 0.00 O ATOM 154 CB LEU A 18 5.747 0.534 2.062 1.00 0.00 C ATOM 155 CG LEU A 18 4.787 1.792 1.993 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.406 1.542 1.333 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.580 2.490 3.363 1.00 0.00 C ATOM 0 H LEU A 18 4.740 -0.887 0.235 1.00 0.00 H new ATOM 0 HA LEU A 18 6.905 1.023 0.271 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.149 -0.323 2.372 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.477 0.716 2.851 1.00 0.00 H new ATOM 0 HG LEU A 18 5.339 2.460 1.331 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.828 2.466 1.337 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.549 1.208 0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.869 0.776 1.892 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.912 3.342 3.240 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.141 1.784 4.068 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.541 2.835 3.745 1.00 0.00 H new ATOM 158 N ARG A 19 8.110 -1.847 0.509 1.00 0.00 N ATOM 159 CA ARG A 19 9.451 -2.512 0.429 1.00 0.00 C ATOM 160 C ARG A 19 10.350 -1.894 -0.701 1.00 0.00 C ATOM 161 O ARG A 19 11.533 -1.687 -0.417 1.00 0.00 O ATOM 162 CB ARG A 19 9.323 -4.064 0.278 1.00 0.00 C ATOM 163 CG ARG A 19 8.877 -4.908 1.511 1.00 0.00 C ATOM 164 CD ARG A 19 9.932 -5.262 2.581 1.00 0.00 C ATOM 165 NE ARG A 19 10.865 -6.347 2.163 1.00 0.00 N ATOM 166 CZ ARG A 19 11.863 -6.883 2.912 1.00 0.00 C ATOM 167 NH1 ARG A 19 12.188 -6.531 4.165 1.00 0.00 N ATOM 168 NH2 ARG A 19 12.580 -7.841 2.355 1.00 0.00 N ATOM 0 H ARG A 19 7.356 -2.418 0.126 1.00 0.00 H new ATOM 0 HA ARG A 19 9.953 -2.319 1.377 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.616 -4.259 -0.528 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.291 -4.444 -0.048 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.069 -4.369 2.007 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.456 -5.842 1.139 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.510 -4.369 2.819 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.422 -5.565 3.496 1.00 0.00 H new ATOM 0 HE ARG A 19 10.742 -6.723 1.223 1.00 0.00 H new ATOM 0 HH11 ARG A 19 11.664 -5.796 4.641 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.959 -6.998 4.642 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.373 -8.146 1.404 1.00 0.00 H new ATOM 0 HH22 ARG A 19 13.341 -8.276 2.876 1.00 0.00 H new ATOM 169 N LEU A 20 9.813 -1.583 -1.919 1.00 0.00 N ATOM 170 CA LEU A 20 10.529 -0.785 -2.965 1.00 0.00 C ATOM 171 C LEU A 20 10.712 0.732 -2.632 1.00 0.00 C ATOM 172 O LEU A 20 11.844 1.211 -2.763 1.00 0.00 O ATOM 173 CB LEU A 20 9.888 -1.011 -4.389 1.00 0.00 C ATOM 174 CG LEU A 20 10.296 -2.307 -5.183 1.00 0.00 C ATOM 175 CD1 LEU A 20 9.193 -2.741 -6.179 1.00 0.00 C ATOM 176 CD2 LEU A 20 11.655 -2.183 -5.929 1.00 0.00 C ATOM 0 H LEU A 20 8.878 -1.876 -2.203 1.00 0.00 H new ATOM 0 HA LEU A 20 11.547 -1.175 -2.977 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.804 -1.019 -4.271 1.00 0.00 H new ATOM 0 HB3 LEU A 20 10.135 -0.148 -5.008 1.00 0.00 H new ATOM 0 HG LEU A 20 10.417 -3.076 -4.420 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.513 -3.639 -6.707 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.272 -2.949 -5.634 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.016 -1.941 -6.898 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.869 -3.115 -6.453 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.602 -1.366 -6.648 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.448 -1.981 -5.209 1.00 0.00 H new ATOM 177 N HIS A 21 9.634 1.460 -2.245 1.00 0.00 N ATOM 178 CA HIS A 21 9.625 2.939 -2.127 1.00 0.00 C ATOM 179 C HIS A 21 9.092 3.314 -0.720 1.00 0.00 C ATOM 180 O HIS A 21 7.892 3.154 -0.467 1.00 0.00 O ATOM 181 CB HIS A 21 8.853 3.555 -3.327 1.00 0.00 C ATOM 182 CG HIS A 21 7.339 3.356 -3.442 1.00 0.00 C ATOM 183 ND1 HIS A 21 6.404 4.140 -2.789 1.00 0.00 N ATOM 184 CD2 HIS A 21 6.700 2.407 -4.257 1.00 0.00 C ATOM 185 CE1 HIS A 21 5.251 3.586 -3.279 1.00 0.00 C ATOM 186 NE2 HIS A 21 5.326 2.543 -4.163 1.00 0.00 N ATOM 0 H HIS A 21 8.740 1.033 -2.004 1.00 0.00 H new ATOM 0 HA HIS A 21 10.625 3.369 -2.194 1.00 0.00 H new ATOM 0 HB2 HIS A 21 9.040 4.629 -3.317 1.00 0.00 H new ATOM 0 HB3 HIS A 21 9.303 3.162 -4.239 1.00 0.00 H new ATOM 0 HD2 HIS A 21 7.208 1.676 -4.869 1.00 0.00 H new ATOM 0 HE1 HIS A 21 4.290 3.969 -2.970 1.00 0.00 H new ATOM 0 HE2 HIS A 21 4.582 2.017 -4.621 1.00 0.00 H new ATOM 187 N ALA A 22 9.995 3.780 0.171 1.00 0.00 N ATOM 188 CA ALA A 22 9.654 4.262 1.533 1.00 0.00 C ATOM 189 C ALA A 22 10.434 5.589 1.748 1.00 0.00 C ATOM 190 O ALA A 22 11.616 5.586 2.124 1.00 0.00 O ATOM 191 CB ALA A 22 9.991 3.177 2.573 1.00 0.00 C ATOM 0 H ALA A 22 10.993 3.834 -0.035 1.00 0.00 H new ATOM 0 HA ALA A 22 8.588 4.459 1.650 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.738 3.538 3.570 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.418 2.275 2.357 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.056 2.949 2.529 1.00 0.00 H new ATOM 192 N GLY A 23 9.745 6.706 1.450 1.00 0.00 N ATOM 193 CA GLY A 23 10.319 8.059 1.565 1.00 0.00 C ATOM 194 C GLY A 23 9.323 9.108 1.070 1.00 0.00 C ATOM 195 O GLY A 23 8.523 9.635 1.840 1.00 0.00 O ATOM 0 H GLY A 23 8.779 6.696 1.124 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.583 8.261 2.603 1.00 0.00 H new ATOM 0 HA3 GLY A 23 11.239 8.120 0.984 1.00 0.00 H new HETATM 196 N NH2 A 24 9.345 9.433 -0.215 1.00 0.00 N TER 197 NH2 A 24