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 15:sc= 0.586 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 50:sc= 0.239 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.821 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -52:sc= 0.213 USER MOD Single : A 16 LYS NZ :NH3+ -118:sc= 0.0165 (180deg=-0.176) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -10.191 -1.783 0.673 1.00 0.00 C HETATM 2 O ACE A 0 -11.167 -1.801 1.428 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.207 -2.590 -0.621 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.084 -1.918 -1.470 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.392 -3.313 -0.609 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.157 -3.116 -0.710 1.00 0.00 H new ATOM 4 N TYR A 1 -9.038 -1.131 0.910 1.00 0.00 N ATOM 5 CA TYR A 1 -8.663 -0.542 2.224 1.00 0.00 C ATOM 6 C TYR A 1 -8.151 0.902 2.008 1.00 0.00 C ATOM 7 O TYR A 1 -6.976 1.093 1.661 1.00 0.00 O ATOM 8 CB TYR A 1 -7.622 -1.461 2.922 1.00 0.00 C ATOM 9 CG TYR A 1 -6.237 -1.689 2.250 1.00 0.00 C ATOM 10 CD1 TYR A 1 -6.107 -2.604 1.213 1.00 0.00 C ATOM 11 CD2 TYR A 1 -5.105 -1.032 2.710 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.855 -3.042 0.834 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.855 -1.474 2.331 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.732 -2.503 1.419 1.00 0.00 C ATOM 15 OH TYR A 1 -2.503 -2.986 1.065 1.00 0.00 O ATOM 0 H TYR A 1 -8.328 -0.993 0.191 1.00 0.00 H new ATOM 0 HA TYR A 1 -9.527 -0.480 2.886 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.441 -1.054 3.917 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.086 -2.438 3.057 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -6.985 -2.972 0.704 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.202 -0.177 3.363 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.756 -3.807 0.079 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.971 -1.015 2.748 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.583 -3.515 0.244 1.00 0.00 H new ATOM 16 N THR A 2 -9.020 1.927 2.183 1.00 0.00 N ATOM 17 CA THR A 2 -8.702 3.328 1.783 1.00 0.00 C ATOM 18 C THR A 2 -7.711 3.940 2.823 1.00 0.00 C ATOM 19 O THR A 2 -7.973 3.946 4.029 1.00 0.00 O ATOM 20 CB THR A 2 -9.972 4.219 1.626 1.00 0.00 C ATOM 21 OG1 THR A 2 -11.094 3.470 1.166 1.00 0.00 O ATOM 22 CG2 THR A 2 -9.846 5.423 0.675 1.00 0.00 C ATOM 0 H THR A 2 -9.945 1.815 2.597 1.00 0.00 H new ATOM 0 HA THR A 2 -8.237 3.300 0.797 1.00 0.00 H new ATOM 0 HB THR A 2 -10.104 4.599 2.639 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.870 4.062 1.082 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.791 5.966 0.648 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.057 6.086 1.030 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.601 5.071 -0.327 1.00 0.00 H new ATOM 23 N VAL A 3 -6.620 4.442 2.255 1.00 0.00 N ATOM 24 CA VAL A 3 -5.545 5.196 2.984 1.00 0.00 C ATOM 25 C VAL A 3 -5.528 6.555 2.154 1.00 0.00 C ATOM 26 O VAL A 3 -5.007 6.472 1.033 1.00 0.00 O ATOM 27 CB VAL A 3 -4.127 4.511 3.126 1.00 0.00 C ATOM 28 CG1 VAL A 3 -3.092 5.305 3.985 1.00 0.00 C ATOM 29 CG2 VAL A 3 -4.103 3.028 3.606 1.00 0.00 C ATOM 0 H VAL A 3 -6.432 4.347 1.257 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.767 5.291 4.047 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.828 4.524 2.078 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.152 4.754 4.023 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.922 6.284 3.536 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.479 5.432 4.996 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.072 2.680 3.661 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.562 2.957 4.592 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.658 2.409 2.902 1.00 0.00 H new ATOM 30 N PRO A 4 -6.079 7.771 2.545 1.00 0.00 N ATOM 31 CA PRO A 4 -6.119 8.990 1.680 1.00 0.00 C ATOM 32 C PRO A 4 -7.009 8.738 0.422 1.00 0.00 C ATOM 33 O PRO A 4 -8.234 8.620 0.534 1.00 0.00 O ATOM 34 CB PRO A 4 -6.616 10.101 2.623 1.00 0.00 C ATOM 35 CG PRO A 4 -7.329 9.390 3.771 1.00 0.00 C ATOM 36 CD PRO A 4 -6.561 8.081 3.905 1.00 0.00 C ATOM 0 HA PRO A 4 -5.157 9.273 1.252 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.784 10.701 2.992 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.293 10.780 2.104 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.292 9.974 4.691 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.381 9.217 3.545 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.730 8.182 4.603 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.202 7.286 4.286 1.00 0.00 H new ATOM 37 N SER A 5 -6.326 8.569 -0.727 1.00 0.00 N ATOM 38 CA SER A 5 -6.924 8.029 -1.980 1.00 0.00 C ATOM 39 C SER A 5 -6.130 6.756 -2.441 1.00 0.00 C ATOM 40 O SER A 5 -5.486 6.737 -3.501 1.00 0.00 O ATOM 41 CB SER A 5 -6.989 9.179 -3.001 1.00 0.00 C ATOM 42 OG SER A 5 -5.677 9.590 -3.364 1.00 0.00 O ATOM 0 H SER A 5 -5.337 8.802 -0.820 1.00 0.00 H new ATOM 0 HA SER A 5 -7.946 7.676 -1.843 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.535 8.857 -3.888 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.537 10.020 -2.577 1.00 0.00 H new ATOM 0 HG SER A 5 -5.143 8.804 -3.605 1.00 0.00 H new HETATM 43 C1 PYA A 6 -0.761 1.327 -7.151 1.00 0.00 C HETATM 44 C2 PYA A 6 -1.667 0.307 -7.009 1.00 0.00 C HETATM 45 C3 PYA A 6 -2.610 0.380 -6.009 1.00 0.00 C HETATM 46 N4 PYA A 6 -2.667 1.388 -5.190 1.00 0.00 N HETATM 47 C4A PYA A 6 -1.824 2.400 -5.261 1.00 0.00 C HETATM 48 C4B PYA A 6 -1.879 3.492 -4.365 1.00 0.00 C HETATM 49 N5 PYA A 6 -2.758 3.555 -3.388 1.00 0.00 N HETATM 50 C6 PYA A 6 -2.861 4.571 -2.569 1.00 0.00 C HETATM 51 C7 PYA A 6 -1.985 5.641 -2.674 1.00 0.00 C HETATM 52 C8 PYA A 6 -1.019 5.630 -3.649 1.00 0.00 C HETATM 53 C8A PYA A 6 -0.949 4.557 -4.518 1.00 0.00 C HETATM 54 C9 PYA A 6 0.006 4.517 -5.520 1.00 0.00 C HETATM 55 C10 PYA A 6 0.070 3.451 -6.386 1.00 0.00 C HETATM 56 C1A PYA A 6 -0.824 2.398 -6.277 1.00 0.00 C HETATM 57 CB PYA A 6 -3.890 4.498 -1.407 1.00 0.00 C HETATM 58 CA PYA A 6 -5.420 4.414 -1.789 1.00 0.00 C HETATM 59 N PYA A 6 -6.170 5.691 -1.594 1.00 0.00 N HETATM 60 C PYA A 6 -6.196 3.247 -1.139 1.00 0.00 C HETATM 61 O PYA A 6 -5.911 2.817 -0.015 1.00 0.00 O HETATM 0 HC2 PYA A 6 -1.641 -0.551 -7.680 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -3.749 5.377 -0.778 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.648 3.627 -0.798 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.372 4.208 -2.858 1.00 0.00 H new HETATM 0 H9 PYA A 6 0.714 5.339 -5.623 1.00 0.00 H new HETATM 0 H8 PYA A 6 -0.315 6.458 -3.737 1.00 0.00 H new HETATM 0 H7 PYA A 6 -2.063 6.484 -1.988 1.00 0.00 H new HETATM 0 H3 PYA A 6 -3.330 -0.431 -5.901 1.00 0.00 H new HETATM 0 H10 PYA A 6 0.831 3.434 -7.166 1.00 0.00 H new HETATM 0 H1 PYA A 6 -0.006 1.295 -7.937 1.00 0.00 H new ATOM 62 N THR A 7 -7.148 2.713 -1.939 1.00 0.00 N ATOM 63 CA THR A 7 -7.838 1.431 -1.675 1.00 0.00 C ATOM 64 C THR A 7 -7.064 0.406 -2.569 1.00 0.00 C ATOM 65 O THR A 7 -7.398 0.283 -3.754 1.00 0.00 O ATOM 66 CB THR A 7 -9.388 1.568 -1.861 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.988 0.378 -1.382 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.008 1.839 -3.255 1.00 0.00 C ATOM 0 H THR A 7 -7.462 3.167 -2.797 1.00 0.00 H new ATOM 0 HA THR A 7 -7.805 1.076 -0.645 1.00 0.00 H new ATOM 0 HB THR A 7 -9.591 2.491 -1.318 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.961 0.438 -1.485 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.093 1.899 -3.165 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.624 2.781 -3.647 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.744 1.028 -3.934 1.00 0.00 H new ATOM 69 N PHE A 8 -6.009 -0.259 -2.024 1.00 0.00 N ATOM 70 CA PHE A 8 -5.012 -1.039 -2.829 1.00 0.00 C ATOM 71 C PHE A 8 -5.633 -2.397 -3.328 1.00 0.00 C ATOM 72 O PHE A 8 -6.279 -2.359 -4.380 1.00 0.00 O ATOM 73 CB PHE A 8 -3.609 -1.128 -2.131 1.00 0.00 C ATOM 74 CG PHE A 8 -2.895 0.105 -1.539 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.296 0.587 -0.299 1.00 0.00 C ATOM 76 CD2 PHE A 8 -1.745 0.624 -2.125 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.536 1.532 0.356 1.00 0.00 C ATOM 78 CE2 PHE A 8 -0.998 1.583 -1.469 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.396 2.039 -0.231 1.00 0.00 C ATOM 0 H PHE A 8 -5.821 -0.273 -1.022 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.785 -0.490 -3.743 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.710 -1.849 -1.319 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -2.926 -1.563 -2.860 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.206 0.220 0.153 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.434 0.275 -3.099 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.835 1.877 1.335 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.102 1.976 -1.926 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.815 2.793 0.279 1.00 0.00 H new ATOM 80 N SER A 9 -5.474 -3.534 -2.604 1.00 0.00 N ATOM 81 CA SER A 9 -6.164 -4.818 -2.862 1.00 0.00 C ATOM 82 C SER A 9 -6.525 -5.296 -1.452 1.00 0.00 C ATOM 83 O SER A 9 -7.528 -4.776 -0.946 1.00 0.00 O ATOM 84 CB SER A 9 -5.390 -5.740 -3.846 1.00 0.00 C ATOM 85 OG SER A 9 -6.213 -6.835 -4.221 1.00 0.00 O ATOM 0 H SER A 9 -4.844 -3.581 -1.803 1.00 0.00 H new ATOM 0 HA SER A 9 -7.084 -4.770 -3.445 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.092 -5.176 -4.730 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.476 -6.103 -3.377 1.00 0.00 H new ATOM 0 HG SER A 9 -5.724 -7.414 -4.842 1.00 0.00 H new ATOM 86 N ARG A 10 -5.802 -6.251 -0.799 1.00 0.00 N ATOM 87 CA ARG A 10 -6.266 -6.887 0.466 1.00 0.00 C ATOM 88 C ARG A 10 -5.036 -7.318 1.319 1.00 0.00 C ATOM 89 O ARG A 10 -4.578 -8.459 1.209 1.00 0.00 O ATOM 90 CB ARG A 10 -7.435 -7.904 0.220 1.00 0.00 C ATOM 91 CG ARG A 10 -7.098 -9.300 -0.325 1.00 0.00 C ATOM 92 CD ARG A 10 -8.310 -10.197 -0.600 1.00 0.00 C ATOM 93 NE ARG A 10 -7.855 -11.509 -1.133 1.00 0.00 N ATOM 94 CZ ARG A 10 -7.787 -12.686 -0.455 1.00 0.00 C ATOM 95 NH1 ARG A 10 -8.119 -12.877 0.830 1.00 0.00 N ATOM 96 NH2 ARG A 10 -7.353 -13.739 -1.123 1.00 0.00 N ATOM 0 H ARG A 10 -4.900 -6.595 -1.128 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.773 -6.177 1.119 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.961 -8.037 1.165 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.136 -7.439 -0.473 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.532 -9.186 -1.249 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.446 -9.804 0.388 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.880 -10.345 0.317 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.976 -9.715 -1.315 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.563 -11.528 -2.110 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.459 -12.096 1.390 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.031 -13.804 1.247 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.087 -13.647 -2.103 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.284 -14.645 -0.659 1.00 0.00 H new ATOM 97 N SER A 11 -4.496 -6.374 2.132 1.00 0.00 N ATOM 98 CA SER A 11 -3.222 -6.512 2.928 1.00 0.00 C ATOM 99 C SER A 11 -2.051 -7.404 2.361 1.00 0.00 C ATOM 100 O SER A 11 -1.475 -8.278 3.023 1.00 0.00 O ATOM 101 CB SER A 11 -3.617 -6.828 4.390 1.00 0.00 C ATOM 102 OG SER A 11 -2.465 -6.818 5.222 1.00 0.00 O ATOM 0 H SER A 11 -4.939 -5.465 2.264 1.00 0.00 H new ATOM 0 HA SER A 11 -2.715 -5.550 2.846 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.339 -6.093 4.747 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.103 -7.802 4.441 1.00 0.00 H new ATOM 0 HG SER A 11 -1.781 -7.406 4.840 1.00 0.00 H new ATOM 103 N ASP A 12 -1.717 -7.091 1.095 1.00 0.00 N ATOM 104 CA ASP A 12 -0.541 -7.620 0.337 1.00 0.00 C ATOM 105 C ASP A 12 0.214 -6.513 -0.454 1.00 0.00 C ATOM 106 O ASP A 12 1.427 -6.647 -0.645 1.00 0.00 O ATOM 107 CB ASP A 12 -0.989 -8.790 -0.582 1.00 0.00 C ATOM 108 CG ASP A 12 0.130 -9.713 -1.072 1.00 0.00 C ATOM 109 OD1 ASP A 12 0.853 -10.292 -0.233 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.279 -9.867 -2.303 1.00 0.00 O ATOM 0 H ASP A 12 -2.272 -6.439 0.541 1.00 0.00 H new ATOM 0 HA ASP A 12 0.179 -8.001 1.061 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.722 -9.391 -0.043 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.497 -8.372 -1.451 1.00 0.00 H new ATOM 111 N GLU A 13 -0.507 -5.469 -0.906 1.00 0.00 N ATOM 112 CA GLU A 13 0.002 -4.372 -1.764 1.00 0.00 C ATOM 113 C GLU A 13 0.786 -3.303 -0.934 1.00 0.00 C ATOM 114 O GLU A 13 1.964 -3.131 -1.235 1.00 0.00 O ATOM 115 CB GLU A 13 -1.173 -3.753 -2.569 1.00 0.00 C ATOM 116 CG GLU A 13 -2.026 -4.578 -3.557 1.00 0.00 C ATOM 117 CD GLU A 13 -1.329 -4.893 -4.877 1.00 0.00 C ATOM 118 OE1 GLU A 13 -1.384 -4.053 -5.801 1.00 0.00 O ATOM 119 OE2 GLU A 13 -0.726 -5.981 -4.995 1.00 0.00 O ATOM 0 H GLU A 13 -1.495 -5.359 -0.678 1.00 0.00 H new ATOM 0 HA GLU A 13 0.721 -4.783 -2.473 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.863 -3.330 -1.839 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.758 -2.919 -3.136 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.312 -5.514 -3.078 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.947 -4.033 -3.767 1.00 0.00 H new ATOM 120 N LEU A 14 0.208 -2.641 0.114 1.00 0.00 N ATOM 121 CA LEU A 14 0.916 -1.738 1.089 1.00 0.00 C ATOM 122 C LEU A 14 2.319 -2.249 1.584 1.00 0.00 C ATOM 123 O LEU A 14 3.284 -1.487 1.494 1.00 0.00 O ATOM 124 CB LEU A 14 -0.118 -1.418 2.229 1.00 0.00 C ATOM 125 CG LEU A 14 0.190 -0.313 3.308 1.00 0.00 C ATOM 126 CD1 LEU A 14 -0.095 1.138 2.836 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.559 -0.576 4.640 1.00 0.00 C ATOM 0 H LEU A 14 -0.789 -2.720 0.313 1.00 0.00 H new ATOM 0 HA LEU A 14 1.217 -0.818 0.588 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.054 -1.141 1.744 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.301 -2.349 2.766 1.00 0.00 H new ATOM 0 HG LEU A 14 1.265 -0.392 3.470 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.144 1.835 3.639 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.519 1.364 1.964 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.148 1.235 2.573 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.317 0.211 5.355 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.634 -0.583 4.458 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.253 -1.541 5.045 1.00 0.00 H new ATOM 128 N ALA A 15 2.414 -3.523 2.028 1.00 0.00 N ATOM 129 CA ALA A 15 3.700 -4.210 2.310 1.00 0.00 C ATOM 130 C ALA A 15 4.618 -4.571 1.107 1.00 0.00 C ATOM 131 O ALA A 15 5.837 -4.578 1.305 1.00 0.00 O ATOM 132 CB ALA A 15 3.326 -5.469 3.110 1.00 0.00 C ATOM 0 H ALA A 15 1.597 -4.109 2.202 1.00 0.00 H new ATOM 0 HA ALA A 15 4.328 -3.498 2.846 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.230 -6.027 3.354 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.820 -5.178 4.031 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.663 -6.095 2.514 1.00 0.00 H new ATOM 133 N LYS A 16 4.061 -4.821 -0.103 1.00 0.00 N ATOM 134 CA LYS A 16 4.819 -4.930 -1.387 1.00 0.00 C ATOM 135 C LYS A 16 5.441 -3.544 -1.828 1.00 0.00 C ATOM 136 O LYS A 16 6.665 -3.474 -1.978 1.00 0.00 O ATOM 137 CB LYS A 16 3.877 -5.682 -2.374 1.00 0.00 C ATOM 138 CG LYS A 16 4.481 -6.059 -3.751 1.00 0.00 C ATOM 139 CD LYS A 16 3.623 -6.958 -4.667 1.00 0.00 C ATOM 140 CE LYS A 16 3.672 -8.491 -4.468 1.00 0.00 C ATOM 141 NZ LYS A 16 2.858 -8.945 -3.325 1.00 0.00 N ATOM 0 H LYS A 16 3.057 -4.956 -0.223 1.00 0.00 H new ATOM 0 HA LYS A 16 5.731 -5.522 -1.319 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.534 -6.596 -1.889 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.997 -5.062 -2.545 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.700 -5.137 -4.289 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.433 -6.561 -3.578 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.585 -6.645 -4.558 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.912 -6.750 -5.697 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.321 -8.982 -5.376 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.706 -8.800 -4.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.473 -9.397 -2.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.378 -8.129 -2.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.148 -9.629 -3.655 1.00 0.00 H new ATOM 142 N LEU A 17 4.613 -2.479 -1.954 1.00 0.00 N ATOM 143 CA LEU A 17 4.999 -1.103 -2.325 1.00 0.00 C ATOM 144 C LEU A 17 5.886 -0.360 -1.272 1.00 0.00 C ATOM 145 O LEU A 17 6.890 0.204 -1.720 1.00 0.00 O ATOM 146 CB LEU A 17 3.764 -0.266 -2.786 1.00 0.00 C ATOM 147 CG LEU A 17 2.958 -0.607 -4.103 1.00 0.00 C ATOM 148 CD1 LEU A 17 2.035 -1.856 -4.012 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.106 0.598 -4.589 1.00 0.00 C ATOM 0 H LEU A 17 3.610 -2.564 -1.791 1.00 0.00 H new ATOM 0 HA LEU A 17 5.662 -1.211 -3.184 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.047 -0.288 -1.965 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.104 0.765 -2.885 1.00 0.00 H new ATOM 0 HG LEU A 17 3.743 -0.841 -4.822 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.528 -2.004 -4.965 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.635 -2.736 -3.780 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.294 -1.705 -3.227 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.568 0.321 -5.496 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.391 0.875 -3.814 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.760 1.445 -4.799 1.00 0.00 H new ATOM 150 N LEU A 18 5.567 -0.345 0.057 1.00 0.00 N ATOM 151 CA LEU A 18 6.429 0.294 1.102 1.00 0.00 C ATOM 152 C LEU A 18 7.770 -0.449 1.408 1.00 0.00 C ATOM 153 O LEU A 18 8.735 0.252 1.733 1.00 0.00 O ATOM 154 CB LEU A 18 5.566 0.627 2.370 1.00 0.00 C ATOM 155 CG LEU A 18 4.554 1.844 2.294 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.214 1.550 1.574 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.264 2.490 3.674 1.00 0.00 C ATOM 0 H LEU A 18 4.718 -0.769 0.431 1.00 0.00 H new ATOM 0 HA LEU A 18 6.793 1.233 0.685 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.994 -0.265 2.626 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.250 0.815 3.197 1.00 0.00 H new ATOM 0 HG LEU A 18 5.097 2.556 1.672 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.595 2.447 1.577 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.412 1.249 0.545 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.691 0.746 2.093 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.564 3.316 3.549 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.830 1.745 4.341 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.194 2.864 4.103 1.00 0.00 H new ATOM 158 N ARG A 19 7.846 -1.797 1.275 1.00 0.00 N ATOM 159 CA ARG A 19 9.141 -2.561 1.269 1.00 0.00 C ATOM 160 C ARG A 19 10.013 -2.309 -0.015 1.00 0.00 C ATOM 161 O ARG A 19 11.236 -2.246 0.145 1.00 0.00 O ATOM 162 CB ARG A 19 8.933 -4.090 1.487 1.00 0.00 C ATOM 163 CG ARG A 19 8.510 -4.541 2.912 1.00 0.00 C ATOM 164 CD ARG A 19 8.302 -6.053 3.053 1.00 0.00 C ATOM 165 NE ARG A 19 7.898 -6.391 4.442 1.00 0.00 N ATOM 166 CZ ARG A 19 7.530 -7.616 4.897 1.00 0.00 C ATOM 167 NH1 ARG A 19 7.463 -8.742 4.172 1.00 0.00 N ATOM 168 NH2 ARG A 19 7.206 -7.707 6.174 1.00 0.00 N ATOM 0 H ARG A 19 7.024 -2.391 1.169 1.00 0.00 H new ATOM 0 HA ARG A 19 9.697 -2.166 2.119 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.176 -4.434 0.783 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.862 -4.600 1.231 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.271 -4.222 3.624 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.586 -4.031 3.184 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.537 -6.388 2.353 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.222 -6.579 2.796 1.00 0.00 H new ATOM 0 HE ARG A 19 7.897 -5.629 5.120 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.702 -8.725 3.181 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.173 -9.615 4.612 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.239 -6.879 6.769 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.922 -8.605 6.565 1.00 0.00 H new ATOM 169 N LEU A 20 9.416 -2.146 -1.231 1.00 0.00 N ATOM 170 CA LEU A 20 10.135 -1.703 -2.466 1.00 0.00 C ATOM 171 C LEU A 20 10.617 -0.215 -2.474 1.00 0.00 C ATOM 172 O LEU A 20 11.795 0.008 -2.767 1.00 0.00 O ATOM 173 CB LEU A 20 9.286 -2.049 -3.753 1.00 0.00 C ATOM 174 CG LEU A 20 9.366 -3.509 -4.326 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.082 -3.879 -5.109 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.615 -3.755 -5.220 1.00 0.00 C ATOM 0 H LEU A 20 8.422 -2.318 -1.384 1.00 0.00 H new ATOM 0 HA LEU A 20 11.064 -2.274 -2.474 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.241 -1.836 -3.529 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.588 -1.364 -4.545 1.00 0.00 H new ATOM 0 HG LEU A 20 9.460 -4.157 -3.455 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.170 -4.896 -5.492 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.220 -3.815 -4.445 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.951 -3.187 -5.941 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.607 -4.783 -5.582 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.595 -3.071 -6.069 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.520 -3.583 -4.637 1.00 0.00 H new ATOM 177 N HIS A 21 9.715 0.764 -2.203 1.00 0.00 N ATOM 178 CA HIS A 21 9.951 2.222 -2.438 1.00 0.00 C ATOM 179 C HIS A 21 9.561 3.140 -1.250 1.00 0.00 C ATOM 180 O HIS A 21 10.396 3.955 -0.840 1.00 0.00 O ATOM 181 CB HIS A 21 9.318 2.634 -3.811 1.00 0.00 C ATOM 182 CG HIS A 21 10.136 2.248 -5.039 1.00 0.00 C ATOM 183 ND1 HIS A 21 11.244 2.946 -5.491 1.00 0.00 N ATOM 184 CD2 HIS A 21 9.851 1.175 -5.900 1.00 0.00 C ATOM 185 CE1 HIS A 21 11.543 2.214 -6.610 1.00 0.00 C ATOM 186 NE2 HIS A 21 10.767 1.133 -6.936 1.00 0.00 N ATOM 0 H HIS A 21 8.794 0.567 -1.812 1.00 0.00 H new ATOM 0 HA HIS A 21 11.028 2.381 -2.500 1.00 0.00 H new ATOM 0 HB2 HIS A 21 8.332 2.177 -3.891 1.00 0.00 H new ATOM 0 HB3 HIS A 21 9.170 3.714 -3.816 1.00 0.00 H new ATOM 0 HD2 HIS A 21 9.033 0.482 -5.771 1.00 0.00 H new ATOM 0 HE1 HIS A 21 12.384 2.487 -7.230 1.00 0.00 H new ATOM 0 HE2 HIS A 21 10.843 0.483 -7.719 1.00 0.00 H new ATOM 187 N ALA A 22 8.320 3.046 -0.702 1.00 0.00 N ATOM 188 CA ALA A 22 7.751 3.914 0.360 1.00 0.00 C ATOM 189 C ALA A 22 7.711 5.428 -0.010 1.00 0.00 C ATOM 190 O ALA A 22 8.755 6.094 0.017 1.00 0.00 O ATOM 191 CB ALA A 22 8.328 3.692 1.777 1.00 0.00 C ATOM 0 H ALA A 22 7.660 2.329 -1.004 1.00 0.00 H new ATOM 0 HA ALA A 22 6.718 3.570 0.411 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.846 4.374 2.477 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.144 2.664 2.088 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.401 3.881 1.767 1.00 0.00 H new ATOM 192 N GLY A 23 6.511 5.907 -0.381 1.00 0.00 N ATOM 193 CA GLY A 23 6.300 7.307 -0.789 1.00 0.00 C ATOM 194 C GLY A 23 4.843 7.534 -1.193 1.00 0.00 C ATOM 195 O GLY A 23 4.478 7.381 -2.357 1.00 0.00 O ATOM 0 H GLY A 23 5.665 5.338 -0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.564 7.975 0.031 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.957 7.552 -1.624 1.00 0.00 H new HETATM 196 N NH2 A 24 3.985 7.900 -0.254 1.00 0.00 N TER 197 NH2 A 24