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 110:sc= -0.414 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0122 USER MOD Single : A 5 SER OG : rot 57:sc= 0.0888 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 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 -10.286 -1.864 0.264 1.00 0.00 C HETATM 2 O ACE A 0 -10.898 -2.299 1.244 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.405 -2.499 -1.108 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.792 -1.766 -1.816 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.423 -2.839 -1.438 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.086 -3.349 -1.058 1.00 0.00 H new ATOM 4 N TYR A 1 -9.310 -0.941 0.299 1.00 0.00 N ATOM 5 CA TYR A 1 -8.322 -0.843 1.410 1.00 0.00 C ATOM 6 C TYR A 1 -7.890 0.637 1.594 1.00 0.00 C ATOM 7 O TYR A 1 -6.781 1.023 1.197 1.00 0.00 O ATOM 8 CB TYR A 1 -7.119 -1.788 1.022 1.00 0.00 C ATOM 9 CG TYR A 1 -5.799 -1.901 1.814 1.00 0.00 C ATOM 10 CD1 TYR A 1 -5.546 -1.273 3.025 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.854 -2.788 1.312 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.511 -1.701 3.822 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.796 -3.190 2.095 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.648 -2.679 3.371 1.00 0.00 C ATOM 15 OH TYR A 1 -2.638 -3.125 4.182 1.00 0.00 O ATOM 0 H TYR A 1 -9.176 -0.242 -0.432 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.736 -1.160 2.367 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.531 -2.796 0.978 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.837 -1.514 0.005 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -6.164 -0.446 3.342 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.950 -3.163 0.304 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.373 -1.271 4.803 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.082 -3.904 1.713 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.830 -4.042 4.469 1.00 0.00 H new ATOM 16 N THR A 2 -8.745 1.480 2.222 1.00 0.00 N ATOM 17 CA THR A 2 -8.561 2.955 2.237 1.00 0.00 C ATOM 18 C THR A 2 -7.403 3.396 3.176 1.00 0.00 C ATOM 19 O THR A 2 -7.403 3.085 4.373 1.00 0.00 O ATOM 20 CB THR A 2 -9.864 3.704 2.678 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.524 3.025 3.743 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.871 3.978 1.561 1.00 0.00 C ATOM 0 H THR A 2 -9.573 1.164 2.727 1.00 0.00 H new ATOM 0 HA THR A 2 -8.314 3.225 1.210 1.00 0.00 H new ATOM 0 HB THR A 2 -9.500 4.676 3.010 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.332 3.519 3.995 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.736 4.500 1.971 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.404 4.596 0.794 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.192 3.034 1.121 1.00 0.00 H new ATOM 23 N VAL A 3 -6.487 4.165 2.571 1.00 0.00 N ATOM 24 CA VAL A 3 -5.428 4.932 3.296 1.00 0.00 C ATOM 25 C VAL A 3 -5.226 6.175 2.315 1.00 0.00 C ATOM 26 O VAL A 3 -4.645 5.906 1.254 1.00 0.00 O ATOM 27 CB VAL A 3 -4.076 4.207 3.681 1.00 0.00 C ATOM 28 CG1 VAL A 3 -3.100 5.058 4.552 1.00 0.00 C ATOM 29 CG2 VAL A 3 -4.196 2.799 4.338 1.00 0.00 C ATOM 0 H VAL A 3 -6.448 4.282 1.559 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.752 5.161 4.311 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.661 4.071 2.682 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.202 4.478 4.765 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.827 5.964 4.012 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.589 5.327 5.488 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.200 2.412 4.553 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.763 2.878 5.266 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.709 2.122 3.656 1.00 0.00 H new ATOM 30 N PRO A 4 -5.657 7.480 2.530 1.00 0.00 N ATOM 31 CA PRO A 4 -5.456 8.602 1.559 1.00 0.00 C ATOM 32 C PRO A 4 -6.174 8.362 0.200 1.00 0.00 C ATOM 33 O PRO A 4 -7.321 7.897 0.205 1.00 0.00 O ATOM 34 CB PRO A 4 -5.970 9.845 2.309 1.00 0.00 C ATOM 35 CG PRO A 4 -6.880 9.311 3.413 1.00 0.00 C ATOM 36 CD PRO A 4 -6.222 7.994 3.795 1.00 0.00 C ATOM 0 HA PRO A 4 -4.412 8.710 1.265 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.144 10.421 2.726 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.515 10.510 1.639 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.932 9.996 4.259 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.900 9.164 3.059 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.445 8.142 4.545 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.946 7.297 4.218 1.00 0.00 H new ATOM 37 N SER A 5 -5.481 8.662 -0.917 1.00 0.00 N ATOM 38 CA SER A 5 -5.925 8.223 -2.274 1.00 0.00 C ATOM 39 C SER A 5 -5.292 6.838 -2.648 1.00 0.00 C ATOM 40 O SER A 5 -4.558 6.695 -3.637 1.00 0.00 O ATOM 41 CB SER A 5 -5.642 9.376 -3.257 1.00 0.00 C ATOM 42 OG SER A 5 -4.244 9.601 -3.368 1.00 0.00 O ATOM 0 H SER A 5 -4.616 9.203 -0.917 1.00 0.00 H new ATOM 0 HA SER A 5 -6.997 8.031 -2.313 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.057 9.137 -4.236 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.137 10.285 -2.914 1.00 0.00 H new ATOM 0 HG SER A 5 -3.802 8.775 -3.656 1.00 0.00 H new HETATM 43 C1 PYA A 6 -0.697 0.958 -7.201 1.00 0.00 C HETATM 44 C2 PYA A 6 -1.624 -0.035 -7.006 1.00 0.00 C HETATM 45 C3 PYA A 6 -2.503 0.061 -5.953 1.00 0.00 C HETATM 46 N4 PYA A 6 -2.481 1.068 -5.132 1.00 0.00 N HETATM 47 C4A PYA A 6 -1.617 2.056 -5.255 1.00 0.00 C HETATM 48 C4B PYA A 6 -1.593 3.148 -4.361 1.00 0.00 C HETATM 49 N5 PYA A 6 -2.436 3.244 -3.361 1.00 0.00 N HETATM 50 C6 PYA A 6 -2.489 4.269 -2.551 1.00 0.00 C HETATM 51 C7 PYA A 6 -1.573 5.301 -2.671 1.00 0.00 C HETATM 52 C8 PYA A 6 -0.633 5.250 -3.671 1.00 0.00 C HETATM 53 C8A PYA A 6 -0.633 4.180 -4.547 1.00 0.00 C HETATM 54 C9 PYA A 6 0.273 4.109 -5.593 1.00 0.00 C HETATM 55 C10 PYA A 6 0.250 3.049 -6.471 1.00 0.00 C HETATM 56 C1A PYA A 6 -0.674 2.027 -6.324 1.00 0.00 C HETATM 57 CB PYA A 6 -3.557 4.269 -1.427 1.00 0.00 C HETATM 58 CA PYA A 6 -5.048 4.427 -1.901 1.00 0.00 C HETATM 59 N PYA A 6 -5.590 5.814 -1.807 1.00 0.00 N HETATM 60 C PYA A 6 -6.033 3.469 -1.238 1.00 0.00 C HETATM 61 O PYA A 6 -5.989 3.174 -0.043 1.00 0.00 O HETATM 0 HC2 PYA A 6 -1.663 -0.891 -7.679 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -3.328 5.078 -0.734 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.470 3.337 -0.869 1.00 0.00 H new HETATM 0 HA PYA A 6 -4.968 4.162 -2.955 1.00 0.00 H new HETATM 0 H9 PYA A 6 1.011 4.900 -5.722 1.00 0.00 H new HETATM 0 H8 PYA A 6 0.106 6.045 -3.773 1.00 0.00 H new HETATM 0 H7 PYA A 6 -1.598 6.144 -1.980 1.00 0.00 H new HETATM 0 H3 PYA A 6 -3.238 -0.729 -5.803 1.00 0.00 H new HETATM 0 H10 PYA A 6 0.967 3.013 -7.291 1.00 0.00 H new HETATM 0 H1 PYA A 6 0.007 0.905 -8.031 1.00 0.00 H new ATOM 62 N THR A 7 -6.873 2.950 -2.150 1.00 0.00 N ATOM 63 CA THR A 7 -7.737 1.791 -1.930 1.00 0.00 C ATOM 64 C THR A 7 -6.914 0.682 -2.696 1.00 0.00 C ATOM 65 O THR A 7 -7.062 0.561 -3.920 1.00 0.00 O ATOM 66 CB THR A 7 -9.125 2.192 -2.510 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.626 3.359 -1.864 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.199 1.130 -2.345 1.00 0.00 C ATOM 0 H THR A 7 -6.968 3.342 -3.087 1.00 0.00 H new ATOM 0 HA THR A 7 -7.958 1.443 -0.921 1.00 0.00 H new ATOM 0 HB THR A 7 -8.935 2.348 -3.572 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.498 3.595 -2.244 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.134 1.488 -2.775 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.890 0.218 -2.856 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.344 0.921 -1.285 1.00 0.00 H new ATOM 69 N PHE A 8 -6.002 -0.049 -1.995 1.00 0.00 N ATOM 70 CA PHE A 8 -4.962 -0.921 -2.634 1.00 0.00 C ATOM 71 C PHE A 8 -5.615 -2.273 -3.117 1.00 0.00 C ATOM 72 O PHE A 8 -6.256 -2.229 -4.173 1.00 0.00 O ATOM 73 CB PHE A 8 -3.650 -1.022 -1.772 1.00 0.00 C ATOM 74 CG PHE A 8 -2.991 0.179 -1.058 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.519 0.629 0.147 1.00 0.00 C ATOM 76 CD2 PHE A 8 -1.759 0.668 -1.478 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.798 1.505 0.934 1.00 0.00 C ATOM 78 CE2 PHE A 8 -1.054 1.560 -0.696 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.566 1.965 0.519 1.00 0.00 C ATOM 0 H PHE A 8 -5.963 -0.054 -0.976 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.589 -0.456 -3.546 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.850 -1.763 -0.999 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -2.887 -1.443 -2.427 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.494 0.293 0.468 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.350 0.347 -2.425 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.202 1.832 1.881 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.102 1.941 -1.035 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.003 2.642 1.145 1.00 0.00 H new ATOM 80 N SER A 9 -5.490 -3.413 -2.387 1.00 0.00 N ATOM 81 CA SER A 9 -6.230 -4.675 -2.632 1.00 0.00 C ATOM 82 C SER A 9 -6.543 -5.169 -1.218 1.00 0.00 C ATOM 83 O SER A 9 -7.512 -4.636 -0.661 1.00 0.00 O ATOM 84 CB SER A 9 -5.547 -5.633 -3.650 1.00 0.00 C ATOM 85 OG SER A 9 -6.474 -6.620 -4.076 1.00 0.00 O ATOM 0 H SER A 9 -4.855 -3.479 -1.592 1.00 0.00 H new ATOM 0 HA SER A 9 -7.163 -4.563 -3.185 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.183 -5.068 -4.508 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.680 -6.109 -3.191 1.00 0.00 H new ATOM 0 HG SER A 9 -6.041 -7.220 -4.718 1.00 0.00 H new ATOM 86 N ARG A 10 -5.816 -6.154 -0.613 1.00 0.00 N ATOM 87 CA ARG A 10 -6.242 -6.808 0.654 1.00 0.00 C ATOM 88 C ARG A 10 -4.993 -7.308 1.437 1.00 0.00 C ATOM 89 O ARG A 10 -4.568 -8.453 1.257 1.00 0.00 O ATOM 90 CB ARG A 10 -7.457 -7.776 0.446 1.00 0.00 C ATOM 91 CG ARG A 10 -7.200 -9.167 -0.153 1.00 0.00 C ATOM 92 CD ARG A 10 -8.457 -10.015 -0.380 1.00 0.00 C ATOM 93 NE ARG A 10 -8.079 -11.327 -0.971 1.00 0.00 N ATOM 94 CZ ARG A 10 -8.014 -12.524 -0.327 1.00 0.00 C ATOM 95 NH1 ARG A 10 -8.278 -12.737 0.971 1.00 0.00 N ATOM 96 NH2 ARG A 10 -7.658 -13.572 -1.046 1.00 0.00 N ATOM 0 H ARG A 10 -4.935 -6.509 -0.984 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.691 -6.093 1.343 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.936 -7.917 1.415 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.178 -7.268 -0.195 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.684 -9.047 -1.106 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.526 -9.712 0.508 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.979 -10.168 0.564 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.145 -9.491 -1.044 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.844 -11.330 -1.964 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.557 -11.959 1.569 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.200 -13.677 1.360 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.447 -13.462 -2.038 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.594 -14.492 -0.610 1.00 0.00 H new ATOM 97 N SER A 11 -4.404 -6.416 2.271 1.00 0.00 N ATOM 98 CA SER A 11 -3.126 -6.625 3.042 1.00 0.00 C ATOM 99 C SER A 11 -1.986 -7.506 2.401 1.00 0.00 C ATOM 100 O SER A 11 -1.473 -8.477 2.976 1.00 0.00 O ATOM 101 CB SER A 11 -3.502 -7.017 4.490 1.00 0.00 C ATOM 102 OG SER A 11 -2.336 -7.070 5.302 1.00 0.00 O ATOM 0 H SER A 11 -4.810 -5.495 2.440 1.00 0.00 H new ATOM 0 HA SER A 11 -2.603 -5.669 3.016 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.207 -6.293 4.899 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.002 -7.986 4.494 1.00 0.00 H new ATOM 0 HG SER A 11 -2.585 -7.317 6.217 1.00 0.00 H new ATOM 103 N ASP A 12 -1.613 -7.088 1.176 1.00 0.00 N ATOM 104 CA ASP A 12 -0.471 -7.622 0.369 1.00 0.00 C ATOM 105 C ASP A 12 0.229 -6.468 -0.411 1.00 0.00 C ATOM 106 O ASP A 12 1.456 -6.362 -0.346 1.00 0.00 O ATOM 107 CB ASP A 12 -0.923 -8.804 -0.542 1.00 0.00 C ATOM 108 CG ASP A 12 0.214 -9.689 -1.051 1.00 0.00 C ATOM 109 OD1 ASP A 12 0.865 -10.366 -0.227 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.459 -9.708 -2.276 1.00 0.00 O ATOM 0 H ASP A 12 -2.111 -6.341 0.692 1.00 0.00 H new ATOM 0 HA ASP A 12 0.276 -8.041 1.044 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.627 -9.424 0.013 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.461 -8.399 -1.399 1.00 0.00 H new ATOM 111 N GLU A 13 -0.563 -5.620 -1.099 1.00 0.00 N ATOM 112 CA GLU A 13 -0.134 -4.396 -1.827 1.00 0.00 C ATOM 113 C GLU A 13 0.533 -3.286 -0.943 1.00 0.00 C ATOM 114 O GLU A 13 1.559 -2.759 -1.378 1.00 0.00 O ATOM 115 CB GLU A 13 -1.387 -3.808 -2.546 1.00 0.00 C ATOM 116 CG GLU A 13 -2.180 -4.587 -3.615 1.00 0.00 C ATOM 117 CD GLU A 13 -1.473 -4.713 -4.961 1.00 0.00 C ATOM 118 OE1 GLU A 13 -1.296 -3.683 -5.646 1.00 0.00 O ATOM 119 OE2 GLU A 13 -1.094 -5.843 -5.338 1.00 0.00 O ATOM 0 H GLU A 13 -1.569 -5.773 -1.169 1.00 0.00 H new ATOM 0 HA GLU A 13 0.648 -4.703 -2.522 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.098 -3.544 -1.763 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.068 -2.877 -3.014 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.392 -5.587 -3.235 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.140 -4.094 -3.768 1.00 0.00 H new ATOM 120 N LEU A 14 0.000 -2.953 0.268 1.00 0.00 N ATOM 121 CA LEU A 14 0.609 -1.980 1.230 1.00 0.00 C ATOM 122 C LEU A 14 2.059 -2.379 1.687 1.00 0.00 C ATOM 123 O LEU A 14 2.953 -1.537 1.559 1.00 0.00 O ATOM 124 CB LEU A 14 -0.455 -1.723 2.362 1.00 0.00 C ATOM 125 CG LEU A 14 -0.216 -0.591 3.432 1.00 0.00 C ATOM 126 CD1 LEU A 14 -1.525 -0.041 4.049 1.00 0.00 C ATOM 127 CD2 LEU A 14 0.739 -1.020 4.580 1.00 0.00 C ATOM 0 H LEU A 14 -0.873 -3.355 0.609 1.00 0.00 H new ATOM 0 HA LEU A 14 0.816 -1.021 0.754 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.404 -1.508 1.871 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.582 -2.660 2.905 1.00 0.00 H new ATOM 0 HG LEU A 14 0.261 0.206 2.861 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.286 0.734 4.777 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.149 0.380 3.261 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.062 -0.850 4.544 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.860 -0.194 5.281 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.318 -1.880 5.101 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.710 -1.288 4.164 1.00 0.00 H new ATOM 128 N ALA A 15 2.271 -3.635 2.147 1.00 0.00 N ATOM 129 CA ALA A 15 3.619 -4.213 2.388 1.00 0.00 C ATOM 130 C ALA A 15 4.516 -4.535 1.159 1.00 0.00 C ATOM 131 O ALA A 15 5.738 -4.447 1.320 1.00 0.00 O ATOM 132 CB ALA A 15 3.398 -5.496 3.207 1.00 0.00 C ATOM 0 H ALA A 15 1.511 -4.280 2.363 1.00 0.00 H new ATOM 0 HA ALA A 15 4.187 -3.431 2.891 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.360 -5.965 3.414 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.905 -5.247 4.147 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.772 -6.186 2.641 1.00 0.00 H new ATOM 133 N LYS A 16 3.949 -4.862 -0.030 1.00 0.00 N ATOM 134 CA LYS A 16 4.691 -4.979 -1.321 1.00 0.00 C ATOM 135 C LYS A 16 5.248 -3.591 -1.818 1.00 0.00 C ATOM 136 O LYS A 16 6.473 -3.477 -1.939 1.00 0.00 O ATOM 137 CB LYS A 16 3.763 -5.784 -2.293 1.00 0.00 C ATOM 138 CG LYS A 16 4.298 -6.216 -3.690 1.00 0.00 C ATOM 139 CD LYS A 16 5.263 -7.427 -3.784 1.00 0.00 C ATOM 140 CE LYS A 16 4.626 -8.831 -3.763 1.00 0.00 C ATOM 141 NZ LYS A 16 5.661 -9.871 -3.874 1.00 0.00 N ATOM 0 H LYS A 16 2.952 -5.055 -0.125 1.00 0.00 H new ATOM 0 HA LYS A 16 5.620 -5.541 -1.231 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.450 -6.688 -1.770 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.867 -5.185 -2.458 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.435 -6.433 -4.320 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.805 -5.356 -4.128 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.840 -7.330 -4.704 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.969 -7.363 -2.956 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.064 -8.967 -2.839 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.917 -8.927 -4.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.213 -10.810 -3.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.180 -9.750 -4.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.322 -9.789 -3.075 1.00 0.00 H new ATOM 142 N LEU A 17 4.382 -2.564 -2.007 1.00 0.00 N ATOM 143 CA LEU A 17 4.749 -1.197 -2.428 1.00 0.00 C ATOM 144 C LEU A 17 5.553 -0.357 -1.387 1.00 0.00 C ATOM 145 O LEU A 17 6.502 0.287 -1.847 1.00 0.00 O ATOM 146 CB LEU A 17 3.523 -0.425 -3.004 1.00 0.00 C ATOM 147 CG LEU A 17 2.851 -0.837 -4.374 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.972 -2.119 -4.325 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.012 0.318 -4.981 1.00 0.00 C ATOM 0 H LEU A 17 3.378 -2.673 -1.865 1.00 0.00 H new ATOM 0 HA LEU A 17 5.468 -1.346 -3.234 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.741 -0.462 -2.245 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.824 0.618 -3.101 1.00 0.00 H new ATOM 0 HG LEU A 17 3.706 -1.064 -5.011 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.558 -2.314 -5.314 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.582 -2.967 -4.013 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.159 -1.976 -3.613 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.569 -0.010 -5.921 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.221 0.598 -4.285 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.656 1.178 -5.164 1.00 0.00 H new ATOM 150 N LEU A 18 5.222 -0.321 -0.061 1.00 0.00 N ATOM 151 CA LEU A 18 6.008 0.469 0.950 1.00 0.00 C ATOM 152 C LEU A 18 7.432 -0.085 1.267 1.00 0.00 C ATOM 153 O LEU A 18 8.340 0.739 1.412 1.00 0.00 O ATOM 154 CB LEU A 18 5.159 0.737 2.236 1.00 0.00 C ATOM 155 CG LEU A 18 3.978 1.787 2.108 1.00 0.00 C ATOM 156 CD1 LEU A 18 2.791 1.473 3.037 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.402 3.268 2.257 1.00 0.00 C ATOM 0 H LEU A 18 4.426 -0.822 0.333 1.00 0.00 H new ATOM 0 HA LEU A 18 6.214 1.427 0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.736 -0.211 2.567 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.832 1.078 3.023 1.00 0.00 H new ATOM 0 HG LEU A 18 3.650 1.667 1.075 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.015 2.227 2.903 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.388 0.490 2.793 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.129 1.479 4.073 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.527 3.909 2.154 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.851 3.421 3.238 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.128 3.518 1.483 1.00 0.00 H new ATOM 158 N ARG A 19 7.625 -1.427 1.332 1.00 0.00 N ATOM 159 CA ARG A 19 8.979 -2.077 1.370 1.00 0.00 C ATOM 160 C ARG A 19 9.819 -1.905 0.053 1.00 0.00 C ATOM 161 O ARG A 19 11.035 -1.739 0.190 1.00 0.00 O ATOM 162 CB ARG A 19 8.891 -3.584 1.764 1.00 0.00 C ATOM 163 CG ARG A 19 8.567 -3.894 3.251 1.00 0.00 C ATOM 164 CD ARG A 19 8.479 -5.391 3.572 1.00 0.00 C ATOM 165 NE ARG A 19 8.160 -5.592 5.009 1.00 0.00 N ATOM 166 CZ ARG A 19 8.365 -6.725 5.728 1.00 0.00 C ATOM 167 NH1 ARG A 19 8.892 -7.869 5.270 1.00 0.00 N ATOM 168 NH2 ARG A 19 8.010 -6.699 7.000 1.00 0.00 N ATOM 0 H ARG A 19 6.855 -2.095 1.360 1.00 0.00 H new ATOM 0 HA ARG A 19 9.518 -1.537 2.148 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.129 -4.055 1.143 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.841 -4.057 1.516 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.334 -3.442 3.881 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.620 -3.421 3.512 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.713 -5.858 2.954 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.424 -5.878 3.331 1.00 0.00 H new ATOM 0 HE ARG A 19 7.747 -4.802 5.504 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.182 -7.943 4.295 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.004 -8.666 5.897 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.603 -5.853 7.399 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.143 -7.525 7.584 1.00 0.00 H new ATOM 169 N LEU A 20 9.206 -1.915 -1.166 1.00 0.00 N ATOM 170 CA LEU A 20 9.885 -1.534 -2.445 1.00 0.00 C ATOM 171 C LEU A 20 10.272 -0.022 -2.571 1.00 0.00 C ATOM 172 O LEU A 20 11.437 0.256 -2.874 1.00 0.00 O ATOM 173 CB LEU A 20 9.051 -2.037 -3.689 1.00 0.00 C ATOM 174 CG LEU A 20 9.230 -3.527 -4.151 1.00 0.00 C ATOM 175 CD1 LEU A 20 7.973 -4.040 -4.897 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.491 -3.754 -5.033 1.00 0.00 C ATOM 0 H LEU A 20 8.231 -2.186 -1.292 1.00 0.00 H new ATOM 0 HA LEU A 20 10.846 -2.048 -2.427 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.995 -1.882 -3.466 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.296 -1.395 -4.535 1.00 0.00 H new ATOM 0 HG LEU A 20 9.369 -4.100 -3.234 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.129 -5.074 -5.204 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.109 -3.984 -4.235 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.796 -3.423 -5.778 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.553 -4.805 -5.316 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.423 -3.140 -5.931 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.383 -3.477 -4.471 1.00 0.00 H new ATOM 177 N HIS A 21 9.302 0.906 -2.381 1.00 0.00 N ATOM 178 CA HIS A 21 9.436 2.347 -2.694 1.00 0.00 C ATOM 179 C HIS A 21 8.679 3.060 -1.545 1.00 0.00 C ATOM 180 O HIS A 21 7.446 2.977 -1.467 1.00 0.00 O ATOM 181 CB HIS A 21 8.827 2.648 -4.098 1.00 0.00 C ATOM 182 CG HIS A 21 9.729 2.293 -5.273 1.00 0.00 C ATOM 183 ND1 HIS A 21 10.767 3.089 -5.731 1.00 0.00 N ATOM 184 CD2 HIS A 21 9.608 1.143 -6.071 1.00 0.00 C ATOM 185 CE1 HIS A 21 11.196 2.330 -6.787 1.00 0.00 C ATOM 186 NE2 HIS A 21 10.566 1.146 -7.069 1.00 0.00 N ATOM 0 H HIS A 21 8.387 0.667 -1.998 1.00 0.00 H new ATOM 0 HA HIS A 21 10.470 2.688 -2.750 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.890 2.099 -4.198 1.00 0.00 H new ATOM 0 HB3 HIS A 21 8.582 3.709 -4.153 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.871 0.367 -5.926 1.00 0.00 H new ATOM 0 HE1 HIS A 21 12.025 2.662 -7.394 1.00 0.00 H new ATOM 0 HE2 HIS A 21 10.751 0.463 -7.804 1.00 0.00 H new ATOM 187 N ALA A 22 9.446 3.701 -0.641 1.00 0.00 N ATOM 188 CA ALA A 22 8.902 4.396 0.559 1.00 0.00 C ATOM 189 C ALA A 22 8.261 5.796 0.325 1.00 0.00 C ATOM 190 O ALA A 22 7.195 6.027 0.906 1.00 0.00 O ATOM 191 CB ALA A 22 9.992 4.407 1.642 1.00 0.00 C ATOM 0 H ALA A 22 10.462 3.756 -0.716 1.00 0.00 H new ATOM 0 HA ALA A 22 8.036 3.822 0.887 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.616 4.912 2.532 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.265 3.382 1.894 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.870 4.935 1.269 1.00 0.00 H new ATOM 192 N GLY A 23 8.880 6.691 -0.481 1.00 0.00 N ATOM 193 CA GLY A 23 8.343 8.037 -0.755 1.00 0.00 C ATOM 194 C GLY A 23 9.253 8.791 -1.726 1.00 0.00 C ATOM 195 O GLY A 23 10.171 9.497 -1.313 1.00 0.00 O ATOM 0 H GLY A 23 9.762 6.497 -0.956 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.341 7.956 -1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.254 8.596 0.177 1.00 0.00 H new HETATM 196 N NH2 A 24 9.023 8.662 -3.024 1.00 0.00 N TER 197 NH2 A 24