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 180:sc=-0.00671 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 84:sc= 0.575 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+ 171:sc= 0 (180deg=-0.0977) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -9.324 -2.544 1.315 1.00 0.00 C HETATM 2 O ACE A 0 -9.330 -2.883 2.501 1.00 0.00 O HETATM 3 CH3 ACE A 0 -9.778 -3.490 0.216 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.622 -3.051 -0.316 1.00 0.00 H new HETATM 0 H2 ACE A 0 -8.957 -3.658 -0.481 1.00 0.00 H new HETATM 0 H3 ACE A 0 -10.081 -4.440 0.656 1.00 0.00 H new ATOM 4 N TYR A 1 -8.885 -1.376 0.837 1.00 0.00 N ATOM 5 CA TYR A 1 -7.969 -0.467 1.577 1.00 0.00 C ATOM 6 C TYR A 1 -8.531 0.985 1.547 1.00 0.00 C ATOM 7 O TYR A 1 -9.477 1.289 0.810 1.00 0.00 O ATOM 8 CB TYR A 1 -6.567 -0.549 0.839 1.00 0.00 C ATOM 9 CG TYR A 1 -5.314 -0.546 1.728 1.00 0.00 C ATOM 10 CD1 TYR A 1 -4.880 0.587 2.408 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.569 -1.711 1.826 1.00 0.00 C ATOM 12 CE1 TYR A 1 -3.851 0.478 3.324 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.512 -1.804 2.705 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.178 -0.717 3.483 1.00 0.00 C ATOM 15 OH TYR A 1 -2.151 -0.812 4.385 1.00 0.00 O ATOM 0 H TYR A 1 -9.151 -1.021 -0.081 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.870 -0.754 2.624 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.553 -1.457 0.236 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.496 0.292 0.150 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.344 1.544 2.222 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.821 -2.558 1.205 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.571 1.334 3.920 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.949 -2.722 2.784 1.00 0.00 H new ATOM 0 HH TYR A 1 -1.787 -1.722 4.372 1.00 0.00 H new ATOM 16 N THR A 2 -7.911 1.903 2.325 1.00 0.00 N ATOM 17 CA THR A 2 -8.038 3.352 2.146 1.00 0.00 C ATOM 18 C THR A 2 -6.691 3.934 2.648 1.00 0.00 C ATOM 19 O THR A 2 -6.313 3.739 3.814 1.00 0.00 O ATOM 20 CB THR A 2 -9.202 3.993 2.965 1.00 0.00 C ATOM 21 OG1 THR A 2 -9.516 3.254 4.143 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.475 4.190 2.156 1.00 0.00 C ATOM 0 H THR A 2 -7.303 1.645 3.102 1.00 0.00 H new ATOM 0 HA THR A 2 -8.263 3.570 1.102 1.00 0.00 H new ATOM 0 HB THR A 2 -8.820 4.974 3.247 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.248 3.696 4.621 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.242 4.639 2.787 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.271 4.847 1.310 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.826 3.225 1.790 1.00 0.00 H new ATOM 23 N VAL A 3 -6.034 4.710 1.767 1.00 0.00 N ATOM 24 CA VAL A 3 -4.873 5.582 2.163 1.00 0.00 C ATOM 25 C VAL A 3 -5.240 6.972 1.481 1.00 0.00 C ATOM 26 O VAL A 3 -5.106 6.985 0.251 1.00 0.00 O ATOM 27 CB VAL A 3 -3.389 5.114 1.856 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.281 5.972 2.549 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.047 3.618 2.104 1.00 0.00 C ATOM 0 H VAL A 3 -6.273 4.763 0.777 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.791 5.583 3.250 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.380 5.274 0.778 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.299 5.581 2.284 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.361 7.007 2.217 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.409 5.927 3.630 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.002 3.437 1.853 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.216 3.375 3.153 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.683 2.991 1.479 1.00 0.00 H new ATOM 30 N PRO A 4 -5.714 8.121 2.112 1.00 0.00 N ATOM 31 CA PRO A 4 -6.107 9.372 1.388 1.00 0.00 C ATOM 32 C PRO A 4 -7.317 9.101 0.439 1.00 0.00 C ATOM 33 O PRO A 4 -8.462 8.957 0.889 1.00 0.00 O ATOM 34 CB PRO A 4 -6.365 10.395 2.510 1.00 0.00 C ATOM 35 CG PRO A 4 -6.621 9.570 3.767 1.00 0.00 C ATOM 36 CD PRO A 4 -5.735 8.348 3.571 1.00 0.00 C ATOM 0 HA PRO A 4 -5.345 9.758 0.711 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.508 11.056 2.643 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.221 11.027 2.275 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.354 10.119 4.670 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.671 9.294 3.860 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.731 8.522 3.958 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.134 7.482 4.099 1.00 0.00 H new ATOM 37 N SER A 5 -6.981 8.956 -0.858 1.00 0.00 N ATOM 38 CA SER A 5 -7.893 8.397 -1.899 1.00 0.00 C ATOM 39 C SER A 5 -7.171 7.235 -2.666 1.00 0.00 C ATOM 40 O SER A 5 -6.916 7.308 -3.877 1.00 0.00 O ATOM 41 CB SER A 5 -8.454 9.521 -2.773 1.00 0.00 C ATOM 42 OG SER A 5 -9.145 10.486 -1.990 1.00 0.00 O ATOM 0 H SER A 5 -6.067 9.222 -1.224 1.00 0.00 H new ATOM 0 HA SER A 5 -8.772 7.938 -1.447 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.641 10.004 -3.315 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.130 9.102 -3.519 1.00 0.00 H new ATOM 0 HG SER A 5 -9.491 11.193 -2.573 1.00 0.00 H new HETATM 43 C1 PYA A 6 -2.823 1.610 -8.447 1.00 0.00 C HETATM 44 C2 PYA A 6 -3.833 0.736 -8.139 1.00 0.00 C HETATM 45 C3 PYA A 6 -4.582 0.952 -7.004 1.00 0.00 C HETATM 46 N4 PYA A 6 -4.358 1.958 -6.212 1.00 0.00 N HETATM 47 C4A PYA A 6 -3.391 2.827 -6.433 1.00 0.00 C HETATM 48 C4B PYA A 6 -3.128 3.906 -5.559 1.00 0.00 C HETATM 49 N5 PYA A 6 -3.802 4.086 -4.443 1.00 0.00 N HETATM 50 C6 PYA A 6 -3.617 5.106 -3.640 1.00 0.00 C HETATM 51 C7 PYA A 6 -2.637 6.044 -3.926 1.00 0.00 C HETATM 52 C8 PYA A 6 -1.861 5.895 -5.048 1.00 0.00 C HETATM 53 C8A PYA A 6 -2.092 4.824 -5.889 1.00 0.00 C HETATM 54 C9 PYA A 6 -1.337 4.648 -7.036 1.00 0.00 C HETATM 55 C10 PYA A 6 -1.575 3.586 -7.878 1.00 0.00 C HETATM 56 C1A PYA A 6 -2.584 2.677 -7.600 1.00 0.00 C HETATM 57 CB PYA A 6 -4.458 5.257 -2.327 1.00 0.00 C HETATM 58 CA PYA A 6 -6.015 5.002 -2.390 1.00 0.00 C HETATM 59 N PYA A 6 -6.833 6.153 -1.913 1.00 0.00 N HETATM 60 C PYA A 6 -6.501 3.701 -1.715 1.00 0.00 C HETATM 61 O PYA A 6 -5.935 3.223 -0.724 1.00 0.00 O HETATM 0 HC2 PYA A 6 -4.040 -0.118 -8.784 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -4.304 6.268 -1.950 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -4.041 4.574 -1.587 1.00 0.00 H new HETATM 0 HA PYA A 6 -6.180 4.879 -3.461 1.00 0.00 H new HETATM 0 H9 PYA A 6 -0.545 5.358 -7.275 1.00 0.00 H new HETATM 0 H8 PYA A 6 -1.072 6.613 -5.273 1.00 0.00 H new HETATM 0 H7 PYA A 6 -2.484 6.896 -3.263 1.00 0.00 H new HETATM 0 H3 PYA A 6 -5.387 0.258 -6.762 1.00 0.00 H new HETATM 0 H10 PYA A 6 -0.964 3.458 -8.772 1.00 0.00 H new HETATM 0 H1 PYA A 6 -2.219 1.467 -9.343 1.00 0.00 H new ATOM 62 N THR A 7 -7.560 3.132 -2.335 1.00 0.00 N ATOM 63 CA THR A 7 -8.078 1.780 -2.038 1.00 0.00 C ATOM 64 C THR A 7 -7.351 0.763 -2.987 1.00 0.00 C ATOM 65 O THR A 7 -7.374 0.984 -4.205 1.00 0.00 O ATOM 66 CB THR A 7 -9.638 1.708 -2.152 1.00 0.00 C ATOM 67 OG1 THR A 7 -10.024 0.407 -1.734 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.390 1.990 -3.481 1.00 0.00 C ATOM 0 H THR A 7 -8.086 3.609 -3.067 1.00 0.00 H new ATOM 0 HA THR A 7 -7.863 1.520 -1.002 1.00 0.00 H new ATOM 0 HB THR A 7 -9.936 2.563 -1.545 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.100 0.386 -0.757 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.463 1.881 -3.322 1.00 0.00 H new ATOM 0 HG22 THR A 7 -10.173 3.005 -3.813 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.062 1.281 -4.242 1.00 0.00 H new ATOM 69 N PHE A 8 -6.752 -0.320 -2.453 1.00 0.00 N ATOM 70 CA PHE A 8 -5.936 -1.296 -3.229 1.00 0.00 C ATOM 71 C PHE A 8 -6.493 -2.735 -2.841 1.00 0.00 C ATOM 72 O PHE A 8 -7.708 -2.960 -2.914 1.00 0.00 O ATOM 73 CB PHE A 8 -4.395 -1.034 -3.026 1.00 0.00 C ATOM 74 CG PHE A 8 -3.690 0.337 -2.916 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.898 1.115 -1.784 1.00 0.00 C ATOM 76 CD2 PHE A 8 -2.626 0.648 -3.758 1.00 0.00 C ATOM 77 CE1 PHE A 8 -3.038 2.149 -1.485 1.00 0.00 C ATOM 78 CE2 PHE A 8 -1.775 1.690 -3.455 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.970 2.431 -2.310 1.00 0.00 C ATOM 0 H PHE A 8 -6.817 -0.551 -1.462 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.033 -1.195 -4.310 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.128 -1.570 -2.115 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.903 -1.546 -3.853 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.737 0.909 -1.136 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.466 0.069 -4.655 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.202 2.743 -0.598 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.954 1.926 -4.116 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.288 3.230 -2.059 1.00 0.00 H new ATOM 80 N SER A 9 -5.608 -3.686 -2.466 1.00 0.00 N ATOM 81 CA SER A 9 -5.900 -4.988 -1.828 1.00 0.00 C ATOM 82 C SER A 9 -5.168 -4.940 -0.465 1.00 0.00 C ATOM 83 O SER A 9 -4.120 -4.312 -0.265 1.00 0.00 O ATOM 84 CB SER A 9 -5.418 -6.149 -2.708 1.00 0.00 C ATOM 85 OG SER A 9 -5.807 -7.377 -2.111 1.00 0.00 O ATOM 0 H SER A 9 -4.607 -3.555 -2.611 1.00 0.00 H new ATOM 0 HA SER A 9 -6.969 -5.156 -1.693 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.844 -6.065 -3.708 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.334 -6.112 -2.819 1.00 0.00 H new ATOM 0 HG SER A 9 -5.503 -8.123 -2.669 1.00 0.00 H new ATOM 86 N ARG A 10 -5.799 -5.647 0.469 1.00 0.00 N ATOM 87 CA ARG A 10 -5.554 -5.556 1.926 1.00 0.00 C ATOM 88 C ARG A 10 -4.126 -5.863 2.484 1.00 0.00 C ATOM 89 O ARG A 10 -3.621 -5.008 3.220 1.00 0.00 O ATOM 90 CB ARG A 10 -6.712 -6.374 2.606 1.00 0.00 C ATOM 91 CG ARG A 10 -7.984 -5.583 2.977 1.00 0.00 C ATOM 92 CD ARG A 10 -9.077 -6.410 3.668 1.00 0.00 C ATOM 93 NE ARG A 10 -10.250 -5.551 3.973 1.00 0.00 N ATOM 94 CZ ARG A 10 -11.501 -5.978 4.285 1.00 0.00 C ATOM 95 NH1 ARG A 10 -11.903 -7.254 4.372 1.00 0.00 N ATOM 96 NH2 ARG A 10 -12.407 -5.049 4.524 1.00 0.00 N ATOM 0 H ARG A 10 -6.523 -6.326 0.235 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.569 -4.499 2.191 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -6.997 -7.185 1.935 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -6.319 -6.834 3.513 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.704 -4.758 3.632 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.399 -5.144 2.070 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.379 -7.237 3.026 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.687 -6.847 4.587 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.101 -4.542 3.945 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -11.242 -8.010 4.196 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -12.870 -7.469 4.615 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.153 -4.063 4.470 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.362 -5.317 4.763 1.00 0.00 H new ATOM 97 N SER A 11 -3.507 -7.032 2.189 1.00 0.00 N ATOM 98 CA SER A 11 -2.223 -7.469 2.831 1.00 0.00 C ATOM 99 C SER A 11 -1.036 -7.773 1.875 1.00 0.00 C ATOM 100 O SER A 11 0.076 -7.335 2.190 1.00 0.00 O ATOM 101 CB SER A 11 -2.525 -8.619 3.815 1.00 0.00 C ATOM 102 OG SER A 11 -1.359 -8.957 4.553 1.00 0.00 O ATOM 0 H SER A 11 -3.871 -7.699 1.508 1.00 0.00 H new ATOM 0 HA SER A 11 -1.840 -6.603 3.371 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.322 -8.323 4.497 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.882 -9.491 3.267 1.00 0.00 H new ATOM 0 HG SER A 11 -1.565 -9.686 5.174 1.00 0.00 H new ATOM 103 N ASP A 12 -1.255 -8.490 0.754 1.00 0.00 N ATOM 104 CA ASP A 12 -0.223 -8.728 -0.300 1.00 0.00 C ATOM 105 C ASP A 12 0.263 -7.495 -1.140 1.00 0.00 C ATOM 106 O ASP A 12 1.255 -7.647 -1.858 1.00 0.00 O ATOM 107 CB ASP A 12 -0.838 -9.790 -1.249 1.00 0.00 C ATOM 108 CG ASP A 12 0.170 -10.582 -2.088 1.00 0.00 C ATOM 109 OD1 ASP A 12 0.662 -11.626 -1.609 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.470 -10.158 -3.225 1.00 0.00 O ATOM 0 H ASP A 12 -2.153 -8.926 0.545 1.00 0.00 H new ATOM 0 HA ASP A 12 0.687 -9.033 0.217 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.420 -10.492 -0.652 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.534 -9.291 -1.923 1.00 0.00 H new ATOM 111 N GLU A 13 -0.447 -6.354 -1.079 1.00 0.00 N ATOM 112 CA GLU A 13 -0.286 -5.200 -2.001 1.00 0.00 C ATOM 113 C GLU A 13 0.496 -4.031 -1.333 1.00 0.00 C ATOM 114 O GLU A 13 1.660 -3.878 -1.715 1.00 0.00 O ATOM 115 CB GLU A 13 -1.712 -4.996 -2.605 1.00 0.00 C ATOM 116 CG GLU A 13 -2.085 -3.731 -3.387 1.00 0.00 C ATOM 117 CD GLU A 13 -1.429 -3.577 -4.758 1.00 0.00 C ATOM 118 OE1 GLU A 13 -0.182 -3.537 -4.832 1.00 0.00 O ATOM 119 OE2 GLU A 13 -2.162 -3.494 -5.768 1.00 0.00 O ATOM 0 H GLU A 13 -1.167 -6.199 -0.373 1.00 0.00 H new ATOM 0 HA GLU A 13 0.381 -5.335 -2.853 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.898 -5.842 -3.267 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.419 -5.076 -1.779 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -3.167 -3.715 -3.519 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.825 -2.863 -2.781 1.00 0.00 H new ATOM 120 N LEU A 14 -0.053 -3.220 -0.384 1.00 0.00 N ATOM 121 CA LEU A 14 0.739 -2.121 0.285 1.00 0.00 C ATOM 122 C LEU A 14 2.039 -2.588 1.031 1.00 0.00 C ATOM 123 O LEU A 14 3.006 -1.819 1.042 1.00 0.00 O ATOM 124 CB LEU A 14 -0.148 -1.177 1.166 1.00 0.00 C ATOM 125 CG LEU A 14 0.370 0.296 1.442 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.201 1.278 0.248 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.234 0.923 2.719 1.00 0.00 C ATOM 0 H LEU A 14 -1.018 -3.295 -0.064 1.00 0.00 H new ATOM 0 HA LEU A 14 1.108 -1.527 -0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.127 -1.102 0.692 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.297 -1.664 2.130 1.00 0.00 H new ATOM 0 HG LEU A 14 1.441 0.156 1.592 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.582 2.260 0.528 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.757 0.904 -0.612 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.855 1.359 -0.010 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.160 1.930 2.851 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.319 0.968 2.624 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.030 0.314 3.583 1.00 0.00 H new ATOM 128 N ALA A 15 2.049 -3.819 1.589 1.00 0.00 N ATOM 129 CA ALA A 15 3.283 -4.509 2.054 1.00 0.00 C ATOM 130 C ALA A 15 4.343 -4.858 0.952 1.00 0.00 C ATOM 131 O ALA A 15 5.534 -4.879 1.278 1.00 0.00 O ATOM 132 CB ALA A 15 2.819 -5.796 2.752 1.00 0.00 C ATOM 0 H ALA A 15 1.201 -4.368 1.732 1.00 0.00 H new ATOM 0 HA ALA A 15 3.813 -3.815 2.706 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.687 -6.346 3.116 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.173 -5.542 3.592 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.267 -6.415 2.044 1.00 0.00 H new ATOM 133 N LYS A 16 3.910 -5.080 -0.317 1.00 0.00 N ATOM 134 CA LYS A 16 4.786 -5.185 -1.518 1.00 0.00 C ATOM 135 C LYS A 16 5.421 -3.810 -1.938 1.00 0.00 C ATOM 136 O LYS A 16 6.645 -3.774 -2.093 1.00 0.00 O ATOM 137 CB LYS A 16 3.942 -5.878 -2.636 1.00 0.00 C ATOM 138 CG LYS A 16 4.630 -6.575 -3.827 1.00 0.00 C ATOM 139 CD LYS A 16 5.332 -5.721 -4.922 1.00 0.00 C ATOM 140 CE LYS A 16 4.472 -5.131 -6.060 1.00 0.00 C ATOM 141 NZ LYS A 16 3.729 -3.923 -5.657 1.00 0.00 N ATOM 0 H LYS A 16 2.921 -5.194 -0.540 1.00 0.00 H new ATOM 0 HA LYS A 16 5.664 -5.794 -1.304 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.314 -6.623 -2.148 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.275 -5.121 -3.049 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.376 -7.257 -3.418 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.878 -7.187 -4.325 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.836 -4.893 -4.424 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.107 -6.338 -5.378 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.116 -4.889 -6.906 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.766 -5.887 -6.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.294 -3.487 -6.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.986 -4.183 -4.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.382 -3.245 -5.214 1.00 0.00 H new ATOM 142 N LEU A 17 4.629 -2.701 -2.024 1.00 0.00 N ATOM 143 CA LEU A 17 5.105 -1.315 -2.251 1.00 0.00 C ATOM 144 C LEU A 17 5.984 -0.712 -1.106 1.00 0.00 C ATOM 145 O LEU A 17 7.013 -0.130 -1.464 1.00 0.00 O ATOM 146 CB LEU A 17 3.981 -0.318 -2.675 1.00 0.00 C ATOM 147 CG LEU A 17 3.144 -0.521 -3.994 1.00 0.00 C ATOM 148 CD1 LEU A 17 2.025 -1.591 -3.878 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.518 0.806 -4.504 1.00 0.00 C ATOM 0 H LEU A 17 3.614 -2.755 -1.934 1.00 0.00 H new ATOM 0 HA LEU A 17 5.772 -1.439 -3.104 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.267 -0.279 -1.852 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.443 0.667 -2.743 1.00 0.00 H new ATOM 0 HG LEU A 17 3.876 -0.884 -4.715 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.497 -1.669 -4.828 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.468 -2.555 -3.629 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.324 -1.301 -3.096 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.951 0.614 -5.415 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.853 1.211 -3.741 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.310 1.525 -4.714 1.00 0.00 H new ATOM 150 N LEU A 18 5.618 -0.823 0.204 1.00 0.00 N ATOM 151 CA LEU A 18 6.406 -0.229 1.339 1.00 0.00 C ATOM 152 C LEU A 18 7.867 -0.754 1.518 1.00 0.00 C ATOM 153 O LEU A 18 8.732 0.069 1.834 1.00 0.00 O ATOM 154 CB LEU A 18 5.595 -0.272 2.680 1.00 0.00 C ATOM 155 CG LEU A 18 4.375 0.724 2.827 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.289 0.198 3.792 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.760 2.180 3.202 1.00 0.00 C ATOM 0 H LEU A 18 4.780 -1.319 0.506 1.00 0.00 H new ATOM 0 HA LEU A 18 6.552 0.810 1.044 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.219 -1.286 2.814 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.288 -0.078 3.499 1.00 0.00 H new ATOM 0 HG LEU A 18 3.962 0.766 1.819 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.476 0.922 3.854 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.902 -0.751 3.422 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.722 0.052 4.782 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.858 2.786 3.280 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.283 2.183 4.158 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.410 2.594 2.432 1.00 0.00 H new ATOM 158 N ARG A 19 8.129 -2.064 1.285 1.00 0.00 N ATOM 159 CA ARG A 19 9.514 -2.635 1.173 1.00 0.00 C ATOM 160 C ARG A 19 10.324 -2.134 -0.076 1.00 0.00 C ATOM 161 O ARG A 19 11.530 -1.927 0.092 1.00 0.00 O ATOM 162 CB ARG A 19 9.508 -4.194 1.231 1.00 0.00 C ATOM 163 CG ARG A 19 9.224 -4.838 2.616 1.00 0.00 C ATOM 164 CD ARG A 19 9.213 -6.370 2.603 1.00 0.00 C ATOM 165 NE ARG A 19 8.927 -6.895 3.963 1.00 0.00 N ATOM 166 CZ ARG A 19 8.478 -8.140 4.268 1.00 0.00 C ATOM 167 NH1 ARG A 19 8.210 -9.121 3.393 1.00 0.00 N ATOM 168 NH2 ARG A 19 8.287 -8.410 5.546 1.00 0.00 N ATOM 0 H ARG A 19 7.394 -2.762 1.168 1.00 0.00 H new ATOM 0 HA ARG A 19 10.039 -2.251 2.048 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.760 -4.558 0.526 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.476 -4.552 0.881 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.978 -4.497 3.325 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.260 -4.481 2.980 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.460 -6.729 1.901 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.176 -6.744 2.256 1.00 0.00 H new ATOM 0 HE ARG A 19 9.083 -6.258 4.744 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.341 -8.963 2.394 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.875 -10.025 3.727 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.476 -7.698 6.251 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.951 -9.331 5.828 1.00 0.00 H new ATOM 169 N LEU A 20 9.695 -1.919 -1.266 1.00 0.00 N ATOM 170 CA LEU A 20 10.330 -1.232 -2.436 1.00 0.00 C ATOM 171 C LEU A 20 10.639 0.289 -2.231 1.00 0.00 C ATOM 172 O LEU A 20 11.783 0.688 -2.476 1.00 0.00 O ATOM 173 CB LEU A 20 9.499 -1.495 -3.753 1.00 0.00 C ATOM 174 CG LEU A 20 9.740 -2.839 -4.528 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.493 -3.245 -5.352 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.991 -2.803 -5.452 1.00 0.00 C ATOM 0 H LEU A 20 8.735 -2.215 -1.444 1.00 0.00 H new ATOM 0 HA LEU A 20 11.316 -1.686 -2.538 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.441 -1.445 -3.494 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.698 -0.674 -4.441 1.00 0.00 H new ATOM 0 HG LEU A 20 9.928 -3.589 -3.760 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.692 -4.179 -5.877 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.643 -3.378 -4.683 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.265 -2.463 -6.077 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.098 -3.763 -5.957 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.872 -2.014 -6.194 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.880 -2.607 -4.853 1.00 0.00 H new ATOM 177 N HIS A 21 9.627 1.101 -1.834 1.00 0.00 N ATOM 178 CA HIS A 21 9.683 2.581 -1.824 1.00 0.00 C ATOM 179 C HIS A 21 8.904 2.983 -0.547 1.00 0.00 C ATOM 180 O HIS A 21 7.677 2.820 -0.489 1.00 0.00 O ATOM 181 CB HIS A 21 9.041 3.150 -3.127 1.00 0.00 C ATOM 182 CG HIS A 21 9.947 3.108 -4.352 1.00 0.00 C ATOM 183 ND1 HIS A 21 10.936 4.038 -4.626 1.00 0.00 N ATOM 184 CD2 HIS A 21 9.874 2.155 -5.382 1.00 0.00 C ATOM 185 CE1 HIS A 21 11.391 3.552 -5.823 1.00 0.00 C ATOM 186 NE2 HIS A 21 10.820 2.427 -6.356 1.00 0.00 N ATOM 0 H HIS A 21 8.733 0.736 -1.506 1.00 0.00 H new ATOM 0 HA HIS A 21 10.697 2.980 -1.805 1.00 0.00 H new ATOM 0 HB2 HIS A 21 8.133 2.588 -3.344 1.00 0.00 H new ATOM 0 HB3 HIS A 21 8.742 4.183 -2.948 1.00 0.00 H new ATOM 0 HD2 HIS A 21 9.179 1.329 -5.410 1.00 0.00 H new ATOM 0 HE1 HIS A 21 12.194 4.052 -6.343 1.00 0.00 H new ATOM 0 HE2 HIS A 21 11.031 1.931 -7.222 1.00 0.00 H new ATOM 187 N ALA A 22 9.647 3.453 0.475 1.00 0.00 N ATOM 188 CA ALA A 22 9.081 3.844 1.796 1.00 0.00 C ATOM 189 C ALA A 22 8.369 5.228 1.869 1.00 0.00 C ATOM 190 O ALA A 22 7.298 5.274 2.485 1.00 0.00 O ATOM 191 CB ALA A 22 10.179 3.676 2.858 1.00 0.00 C ATOM 0 H ALA A 22 10.658 3.575 0.415 1.00 0.00 H new ATOM 0 HA ALA A 22 8.248 3.169 1.991 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.786 3.957 3.835 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.505 2.636 2.883 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.026 4.315 2.610 1.00 0.00 H new ATOM 192 N GLY A 23 8.936 6.306 1.277 1.00 0.00 N ATOM 193 CA GLY A 23 8.331 7.649 1.298 1.00 0.00 C ATOM 194 C GLY A 23 9.256 8.666 0.628 1.00 0.00 C ATOM 195 O GLY A 23 10.093 9.286 1.283 1.00 0.00 O ATOM 0 H GLY A 23 9.823 6.264 0.774 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.370 7.629 0.784 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.136 7.950 2.327 1.00 0.00 H new HETATM 196 N NH2 A 24 9.132 8.857 -0.676 1.00 0.00 N TER 197 NH2 A 24