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= -0.359 USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.166 USER MOD Single : A 5 SER OG : rot 55:sc= 0.204 USER MOD Single : A 7 THR OG1 : rot 41:sc= 0.246 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 -9.185 -2.479 0.495 1.00 0.00 C HETATM 2 O ACE A 0 -9.091 -3.241 1.462 1.00 0.00 O HETATM 3 CH3 ACE A 0 -9.687 -2.983 -0.839 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.586 -2.434 -1.120 1.00 0.00 H new HETATM 0 H2 ACE A 0 -8.918 -2.834 -1.597 1.00 0.00 H new HETATM 0 H3 ACE A 0 -9.919 -4.045 -0.763 1.00 0.00 H new ATOM 4 N TYR A 1 -8.756 -1.206 0.459 1.00 0.00 N ATOM 5 CA TYR A 1 -7.641 -0.712 1.318 1.00 0.00 C ATOM 6 C TYR A 1 -7.853 0.693 1.974 1.00 0.00 C ATOM 7 O TYR A 1 -7.685 0.825 3.190 1.00 0.00 O ATOM 8 CB TYR A 1 -6.282 -0.752 0.501 1.00 0.00 C ATOM 9 CG TYR A 1 -4.987 -0.855 1.327 1.00 0.00 C ATOM 10 CD1 TYR A 1 -4.605 0.138 2.225 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.214 -1.999 1.221 1.00 0.00 C ATOM 12 CE1 TYR A 1 -3.621 -0.123 3.152 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.211 -2.245 2.130 1.00 0.00 C ATOM 14 CZ TYR A 1 -2.941 -1.324 3.124 1.00 0.00 C ATOM 15 OH TYR A 1 -1.971 -1.587 4.055 1.00 0.00 O ATOM 0 H TYR A 1 -9.157 -0.494 -0.151 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.608 -1.396 2.166 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.319 -1.601 -0.182 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.225 0.148 -0.111 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.078 1.108 2.195 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.399 -2.701 0.421 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.380 0.614 3.904 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.635 -3.157 2.067 1.00 0.00 H new ATOM 0 HH TYR A 1 -1.594 -2.477 3.892 1.00 0.00 H new ATOM 16 N THR A 2 -8.099 1.732 1.143 1.00 0.00 N ATOM 17 CA THR A 2 -8.044 3.181 1.414 1.00 0.00 C ATOM 18 C THR A 2 -6.885 3.632 2.380 1.00 0.00 C ATOM 19 O THR A 2 -6.883 3.310 3.571 1.00 0.00 O ATOM 20 CB THR A 2 -9.419 3.761 1.834 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.519 3.030 1.298 1.00 0.00 O ATOM 22 CG2 THR A 2 -9.680 5.237 1.481 1.00 0.00 C ATOM 0 H THR A 2 -8.366 1.556 0.174 1.00 0.00 H new ATOM 0 HA THR A 2 -7.785 3.623 0.452 1.00 0.00 H new ATOM 0 HB THR A 2 -9.352 3.672 2.918 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.359 3.438 1.596 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.673 5.524 1.826 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.932 5.865 1.966 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.619 5.369 0.401 1.00 0.00 H new ATOM 23 N VAL A 3 -5.989 4.410 1.784 1.00 0.00 N ATOM 24 CA VAL A 3 -4.918 5.196 2.497 1.00 0.00 C ATOM 25 C VAL A 3 -5.161 6.653 1.898 1.00 0.00 C ATOM 26 O VAL A 3 -4.823 6.783 0.712 1.00 0.00 O ATOM 27 CB VAL A 3 -3.395 4.751 2.396 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.432 5.494 3.378 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.089 3.233 2.496 1.00 0.00 C ATOM 0 H VAL A 3 -5.963 4.533 0.772 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.030 5.063 3.573 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.198 5.054 1.368 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.415 5.126 3.238 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.462 6.565 3.176 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.747 5.310 4.405 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.014 3.072 2.412 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.439 2.854 3.456 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.599 2.705 1.690 1.00 0.00 H new ATOM 30 N PRO A 4 -5.745 7.740 2.542 1.00 0.00 N ATOM 31 CA PRO A 4 -6.046 9.045 1.871 1.00 0.00 C ATOM 32 C PRO A 4 -7.073 8.845 0.713 1.00 0.00 C ATOM 33 O PRO A 4 -8.262 8.606 0.956 1.00 0.00 O ATOM 34 CB PRO A 4 -6.517 9.960 3.018 1.00 0.00 C ATOM 35 CG PRO A 4 -6.950 9.023 4.142 1.00 0.00 C ATOM 36 CD PRO A 4 -6.012 7.833 3.993 1.00 0.00 C ATOM 0 HA PRO A 4 -5.193 9.499 1.367 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.715 10.621 3.346 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.343 10.596 2.698 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.848 9.495 5.119 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.994 8.727 4.038 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.091 7.983 4.556 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.470 6.919 4.370 1.00 0.00 H new ATOM 37 N SER A 5 -6.530 8.851 -0.521 1.00 0.00 N ATOM 38 CA SER A 5 -7.239 8.395 -1.751 1.00 0.00 C ATOM 39 C SER A 5 -6.401 7.285 -2.481 1.00 0.00 C ATOM 40 O SER A 5 -5.950 7.455 -3.623 1.00 0.00 O ATOM 41 CB SER A 5 -7.561 9.642 -2.596 1.00 0.00 C ATOM 42 OG SER A 5 -6.361 10.244 -3.063 1.00 0.00 O ATOM 0 H SER A 5 -5.579 9.174 -0.702 1.00 0.00 H new ATOM 0 HA SER A 5 -8.189 7.910 -1.527 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.190 9.364 -3.442 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.127 10.358 -2.000 1.00 0.00 H new ATOM 0 HG SER A 5 -5.831 9.580 -3.552 1.00 0.00 H new HETATM 43 C1 PYA A 6 -1.215 2.174 -8.056 1.00 0.00 C HETATM 44 C2 PYA A 6 -2.237 1.262 -7.984 1.00 0.00 C HETATM 45 C3 PYA A 6 -3.145 1.352 -6.952 1.00 0.00 C HETATM 46 N4 PYA A 6 -3.062 2.276 -6.041 1.00 0.00 N HETATM 47 C4A PYA A 6 -2.101 3.180 -6.040 1.00 0.00 C HETATM 48 C4B PYA A 6 -2.000 4.176 -5.041 1.00 0.00 C HETATM 49 N5 PYA A 6 -2.835 4.243 -4.026 1.00 0.00 N HETATM 50 C6 PYA A 6 -2.794 5.185 -3.114 1.00 0.00 C HETATM 51 C7 PYA A 6 -1.795 6.146 -3.154 1.00 0.00 C HETATM 52 C8 PYA A 6 -0.856 6.105 -4.153 1.00 0.00 C HETATM 53 C8A PYA A 6 -0.942 5.125 -5.121 1.00 0.00 C HETATM 54 C9 PYA A 6 -0.021 5.066 -6.153 1.00 0.00 C HETATM 55 C10 PYA A 6 -0.111 4.093 -7.120 1.00 0.00 C HETATM 56 C1A PYA A 6 -1.128 3.153 -7.083 1.00 0.00 C HETATM 57 CB PYA A 6 -3.810 5.190 -1.926 1.00 0.00 C HETATM 58 CA PYA A 6 -5.346 4.998 -2.243 1.00 0.00 C HETATM 59 N PYA A 6 -6.197 6.134 -1.783 1.00 0.00 N HETATM 60 C PYA A 6 -5.955 3.666 -1.748 1.00 0.00 C HETATM 61 O PYA A 6 -5.523 3.092 -0.739 1.00 0.00 O HETATM 0 HC2 PYA A 6 -2.329 0.476 -8.734 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -3.697 6.137 -1.398 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.514 4.402 -1.234 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.356 4.970 -3.333 1.00 0.00 H new HETATM 0 H9 PYA A 6 0.784 5.799 -6.199 1.00 0.00 H new HETATM 0 H8 PYA A 6 -0.050 6.839 -4.182 1.00 0.00 H new HETATM 0 H7 PYA A 6 -1.756 6.929 -2.397 1.00 0.00 H new HETATM 0 H3 PYA A 6 -3.957 0.627 -6.897 1.00 0.00 H new HETATM 0 H10 PYA A 6 0.625 4.061 -7.923 1.00 0.00 H new HETATM 0 H1 PYA A 6 -0.485 2.128 -8.865 1.00 0.00 H new ATOM 62 N THR A 7 -6.937 3.158 -2.531 1.00 0.00 N ATOM 63 CA THR A 7 -7.520 1.815 -2.366 1.00 0.00 C ATOM 64 C THR A 7 -6.720 0.889 -3.339 1.00 0.00 C ATOM 65 O THR A 7 -6.759 1.111 -4.558 1.00 0.00 O ATOM 66 CB THR A 7 -9.042 1.797 -2.721 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.266 2.432 -3.976 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.020 2.396 -1.692 1.00 0.00 C ATOM 0 H THR A 7 -7.348 3.681 -3.304 1.00 0.00 H new ATOM 0 HA THR A 7 -7.448 1.483 -1.330 1.00 0.00 H new ATOM 0 HB THR A 7 -9.271 0.731 -2.738 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.563 2.168 -4.606 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.039 2.316 -2.070 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.938 1.851 -0.752 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.776 3.445 -1.526 1.00 0.00 H new ATOM 69 N PHE A 8 -5.983 -0.105 -2.797 1.00 0.00 N ATOM 70 CA PHE A 8 -5.089 -1.005 -3.589 1.00 0.00 C ATOM 71 C PHE A 8 -5.855 -2.385 -3.646 1.00 0.00 C ATOM 72 O PHE A 8 -6.939 -2.421 -4.238 1.00 0.00 O ATOM 73 CB PHE A 8 -3.621 -0.995 -3.027 1.00 0.00 C ATOM 74 CG PHE A 8 -2.853 0.308 -2.715 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.146 1.004 -1.547 1.00 0.00 C ATOM 76 CD2 PHE A 8 -1.755 0.698 -3.472 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.326 2.028 -1.126 1.00 0.00 C ATOM 78 CE2 PHE A 8 -0.946 1.732 -3.046 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.220 2.387 -1.865 1.00 0.00 C ATOM 0 H PHE A 8 -5.985 -0.313 -1.799 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.909 -0.685 -4.615 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.638 -1.574 -2.103 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.012 -1.551 -3.740 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.019 0.741 -0.968 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.533 0.189 -4.399 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.552 2.553 -0.210 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.095 2.029 -3.641 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.571 3.178 -1.520 1.00 0.00 H new ATOM 80 N SER A 9 -5.313 -3.472 -3.048 1.00 0.00 N ATOM 81 CA SER A 9 -6.000 -4.755 -2.796 1.00 0.00 C ATOM 82 C SER A 9 -6.111 -4.807 -1.265 1.00 0.00 C ATOM 83 O SER A 9 -6.751 -3.901 -0.709 1.00 0.00 O ATOM 84 CB SER A 9 -5.336 -5.854 -3.670 1.00 0.00 C ATOM 85 OG SER A 9 -5.502 -5.562 -5.051 1.00 0.00 O ATOM 0 H SER A 9 -4.348 -3.477 -2.716 1.00 0.00 H new ATOM 0 HA SER A 9 -7.027 -4.914 -3.126 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.274 -5.923 -3.432 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.778 -6.824 -3.442 1.00 0.00 H new ATOM 0 HG SER A 9 -5.076 -6.263 -5.587 1.00 0.00 H new ATOM 86 N ARG A 10 -5.555 -5.820 -0.567 1.00 0.00 N ATOM 87 CA ARG A 10 -5.905 -6.101 0.844 1.00 0.00 C ATOM 88 C ARG A 10 -4.570 -6.268 1.628 1.00 0.00 C ATOM 89 O ARG A 10 -3.898 -5.238 1.755 1.00 0.00 O ATOM 90 CB ARG A 10 -7.035 -7.204 0.802 1.00 0.00 C ATOM 91 CG ARG A 10 -8.458 -6.732 0.400 1.00 0.00 C ATOM 92 CD ARG A 10 -9.595 -7.768 0.493 1.00 0.00 C ATOM 93 NE ARG A 10 -10.092 -7.973 1.887 1.00 0.00 N ATOM 94 CZ ARG A 10 -11.151 -7.352 2.473 1.00 0.00 C ATOM 95 NH1 ARG A 10 -11.942 -6.433 1.901 1.00 0.00 N ATOM 96 NH2 ARG A 10 -11.423 -7.683 3.722 1.00 0.00 N ATOM 0 H ARG A 10 -4.861 -6.458 -0.957 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.382 -5.325 1.444 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -6.725 -7.982 0.104 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.096 -7.666 1.787 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.723 -5.882 1.029 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.416 -6.368 -0.626 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.424 -7.446 -0.138 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.244 -8.720 0.096 1.00 0.00 H new ATOM 0 HE ARG A 10 -9.585 -8.649 2.459 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -11.772 -6.141 0.938 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -12.714 -6.025 2.428 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.849 -8.376 4.203 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -12.207 -7.246 4.206 1.00 0.00 H new ATOM 97 N SER A 11 -4.183 -7.451 2.164 1.00 0.00 N ATOM 98 CA SER A 11 -2.953 -7.616 3.001 1.00 0.00 C ATOM 99 C SER A 11 -1.605 -7.840 2.279 1.00 0.00 C ATOM 100 O SER A 11 -0.592 -7.423 2.850 1.00 0.00 O ATOM 101 CB SER A 11 -3.199 -8.733 4.023 1.00 0.00 C ATOM 102 OG SER A 11 -3.360 -9.979 3.360 1.00 0.00 O ATOM 0 H SER A 11 -4.706 -8.317 2.034 1.00 0.00 H new ATOM 0 HA SER A 11 -2.812 -6.638 3.462 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.362 -8.789 4.720 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.089 -8.508 4.611 1.00 0.00 H new ATOM 0 HG SER A 11 -3.515 -10.684 4.022 1.00 0.00 H new ATOM 103 N ASP A 12 -1.568 -8.447 1.067 1.00 0.00 N ATOM 104 CA ASP A 12 -0.343 -8.500 0.204 1.00 0.00 C ATOM 105 C ASP A 12 0.216 -7.125 -0.276 1.00 0.00 C ATOM 106 O ASP A 12 1.438 -6.962 -0.247 1.00 0.00 O ATOM 107 CB ASP A 12 -0.548 -9.486 -0.979 1.00 0.00 C ATOM 108 CG ASP A 12 -0.553 -10.970 -0.600 1.00 0.00 C ATOM 109 OD1 ASP A 12 0.539 -11.544 -0.402 1.00 0.00 O ATOM 110 OD2 ASP A 12 -1.649 -11.561 -0.500 1.00 0.00 O ATOM 0 H ASP A 12 -2.376 -8.913 0.655 1.00 0.00 H new ATOM 0 HA ASP A 12 0.442 -8.875 0.860 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.493 -9.250 -1.468 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.241 -9.318 -1.712 1.00 0.00 H new ATOM 111 N GLU A 13 -0.658 -6.164 -0.640 1.00 0.00 N ATOM 112 CA GLU A 13 -0.284 -4.771 -1.012 1.00 0.00 C ATOM 113 C GLU A 13 0.017 -3.916 0.267 1.00 0.00 C ATOM 114 O GLU A 13 -0.474 -4.217 1.362 1.00 0.00 O ATOM 115 CB GLU A 13 -1.441 -4.138 -1.836 1.00 0.00 C ATOM 116 CG GLU A 13 -1.790 -4.633 -3.256 1.00 0.00 C ATOM 117 CD GLU A 13 -0.772 -4.286 -4.342 1.00 0.00 C ATOM 118 OE1 GLU A 13 0.396 -4.720 -4.236 1.00 0.00 O ATOM 119 OE2 GLU A 13 -1.139 -3.579 -5.306 1.00 0.00 O ATOM 0 H GLU A 13 -1.663 -6.331 -0.687 1.00 0.00 H new ATOM 0 HA GLU A 13 0.623 -4.790 -1.617 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.346 -4.235 -1.236 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.225 -3.073 -1.917 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.908 -5.716 -3.226 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.756 -4.215 -3.541 1.00 0.00 H new ATOM 120 N LEU A 14 0.838 -2.841 0.110 1.00 0.00 N ATOM 121 CA LEU A 14 1.447 -2.019 1.205 1.00 0.00 C ATOM 122 C LEU A 14 2.629 -2.723 1.915 1.00 0.00 C ATOM 123 O LEU A 14 3.654 -2.064 2.092 1.00 0.00 O ATOM 124 CB LEU A 14 0.452 -1.275 2.178 1.00 0.00 C ATOM 125 CG LEU A 14 0.623 0.283 2.364 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.077 1.127 1.179 1.00 0.00 C ATOM 127 CD2 LEU A 14 0.025 0.789 3.694 1.00 0.00 C ATOM 0 H LEU A 14 1.107 -2.507 -0.816 1.00 0.00 H new ATOM 0 HA LEU A 14 1.879 -1.179 0.661 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.562 -1.460 1.824 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.536 -1.740 3.160 1.00 0.00 H new ATOM 0 HG LEU A 14 1.703 0.431 2.388 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.233 2.186 1.385 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.604 0.854 0.265 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.989 0.934 1.055 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.170 1.867 3.771 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.041 0.563 3.723 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.523 0.295 4.528 1.00 0.00 H new ATOM 128 N ALA A 15 2.512 -4.012 2.318 1.00 0.00 N ATOM 129 CA ALA A 15 3.696 -4.844 2.691 1.00 0.00 C ATOM 130 C ALA A 15 4.628 -5.242 1.497 1.00 0.00 C ATOM 131 O ALA A 15 5.847 -5.273 1.693 1.00 0.00 O ATOM 132 CB ALA A 15 3.172 -6.073 3.443 1.00 0.00 C ATOM 0 H ALA A 15 1.620 -4.500 2.395 1.00 0.00 H new ATOM 0 HA ALA A 15 4.348 -4.240 3.322 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.010 -6.707 3.733 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.634 -5.752 4.335 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.498 -6.635 2.796 1.00 0.00 H new ATOM 133 N LYS A 16 4.059 -5.483 0.287 1.00 0.00 N ATOM 134 CA LYS A 16 4.791 -5.564 -1.012 1.00 0.00 C ATOM 135 C LYS A 16 5.330 -4.139 -1.436 1.00 0.00 C ATOM 136 O LYS A 16 6.544 -4.012 -1.622 1.00 0.00 O ATOM 137 CB LYS A 16 3.837 -6.338 -1.990 1.00 0.00 C ATOM 138 CG LYS A 16 4.167 -6.425 -3.507 1.00 0.00 C ATOM 139 CD LYS A 16 3.478 -7.533 -4.346 1.00 0.00 C ATOM 140 CE LYS A 16 2.046 -7.247 -4.844 1.00 0.00 C ATOM 141 NZ LYS A 16 1.536 -8.377 -5.636 1.00 0.00 N ATOM 0 H LYS A 16 3.055 -5.630 0.181 1.00 0.00 H new ATOM 0 HA LYS A 16 5.721 -6.132 -0.986 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.755 -7.360 -1.619 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.849 -5.887 -1.901 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.919 -5.464 -3.957 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.245 -6.554 -3.606 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.104 -7.739 -5.214 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.453 -8.444 -3.748 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.389 -7.067 -3.993 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.040 -6.340 -5.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.571 -8.165 -5.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.153 -8.531 -6.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.522 -9.235 -5.048 1.00 0.00 H new ATOM 142 N LEU A 17 4.447 -3.113 -1.527 1.00 0.00 N ATOM 143 CA LEU A 17 4.774 -1.738 -1.968 1.00 0.00 C ATOM 144 C LEU A 17 5.685 -0.890 -1.033 1.00 0.00 C ATOM 145 O LEU A 17 6.502 -0.166 -1.611 1.00 0.00 O ATOM 146 CB LEU A 17 3.497 -0.958 -2.405 1.00 0.00 C ATOM 147 CG LEU A 17 2.716 -1.439 -3.700 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.196 -1.174 -3.627 1.00 0.00 C ATOM 149 CD2 LEU A 17 3.293 -0.908 -5.038 1.00 0.00 C ATOM 0 H LEU A 17 3.462 -3.225 -1.289 1.00 0.00 H new ATOM 0 HA LEU A 17 5.413 -1.901 -2.836 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.796 -0.977 -1.570 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.782 0.083 -2.558 1.00 0.00 H new ATOM 0 HG LEU A 17 2.874 -2.517 -3.701 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.721 -1.526 -4.543 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.775 -1.704 -2.773 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.018 -0.105 -3.514 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.697 -1.288 -5.868 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.265 0.182 -5.039 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.324 -1.244 -5.149 1.00 0.00 H new ATOM 150 N LEU A 18 5.581 -0.935 0.328 1.00 0.00 N ATOM 151 CA LEU A 18 6.454 -0.116 1.240 1.00 0.00 C ATOM 152 C LEU A 18 7.980 -0.460 1.212 1.00 0.00 C ATOM 153 O LEU A 18 8.781 0.476 1.305 1.00 0.00 O ATOM 154 CB LEU A 18 5.905 -0.073 2.706 1.00 0.00 C ATOM 155 CG LEU A 18 4.574 0.734 2.971 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.826 0.243 4.234 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.723 2.279 3.011 1.00 0.00 C ATOM 0 H LEU A 18 4.908 -1.523 0.820 1.00 0.00 H new ATOM 0 HA LEU A 18 6.393 0.886 0.815 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.745 -1.100 3.034 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.684 0.347 3.343 1.00 0.00 H new ATOM 0 HG LEU A 18 3.976 0.515 2.086 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.918 0.831 4.371 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.563 -0.808 4.116 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.469 0.360 5.106 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.750 2.734 3.199 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.414 2.557 3.807 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.110 2.632 2.055 1.00 0.00 H new ATOM 158 N ARG A 19 8.357 -1.753 1.050 1.00 0.00 N ATOM 159 CA ARG A 19 9.763 -2.196 0.764 1.00 0.00 C ATOM 160 C ARG A 19 10.341 -1.698 -0.610 1.00 0.00 C ATOM 161 O ARG A 19 11.517 -1.320 -0.618 1.00 0.00 O ATOM 162 CB ARG A 19 9.912 -3.743 0.896 1.00 0.00 C ATOM 163 CG ARG A 19 9.877 -4.335 2.334 1.00 0.00 C ATOM 164 CD ARG A 19 10.018 -5.863 2.443 1.00 0.00 C ATOM 165 NE ARG A 19 8.760 -6.607 2.144 1.00 0.00 N ATOM 166 CZ ARG A 19 8.573 -7.947 2.251 1.00 0.00 C ATOM 167 NH1 ARG A 19 9.490 -8.844 2.645 1.00 0.00 N ATOM 168 NH2 ARG A 19 7.378 -8.412 1.939 1.00 0.00 N ATOM 0 H ARG A 19 7.698 -2.529 1.113 1.00 0.00 H new ATOM 0 HA ARG A 19 10.368 -1.710 1.530 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.115 -4.211 0.317 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.855 -4.033 0.433 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.677 -3.875 2.913 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.937 -4.043 2.802 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.798 -6.196 1.758 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.349 -6.117 3.450 1.00 0.00 H new ATOM 0 HE ARG A 19 7.963 -6.055 1.828 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.429 -8.536 2.898 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.248 -9.834 2.692 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.645 -7.771 1.634 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.187 -9.412 2.003 1.00 0.00 H new ATOM 169 N LEU A 20 9.546 -1.671 -1.717 1.00 0.00 N ATOM 170 CA LEU A 20 9.926 -1.013 -3.007 1.00 0.00 C ATOM 171 C LEU A 20 9.994 0.550 -2.960 1.00 0.00 C ATOM 172 O LEU A 20 11.027 1.098 -3.357 1.00 0.00 O ATOM 173 CB LEU A 20 9.014 -1.534 -4.187 1.00 0.00 C ATOM 174 CG LEU A 20 9.395 -2.892 -4.877 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.153 -3.569 -5.508 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.514 -2.748 -5.947 1.00 0.00 C ATOM 0 H LEU A 20 8.623 -2.104 -1.743 1.00 0.00 H new ATOM 0 HA LEU A 20 10.957 -1.313 -3.196 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.998 -1.629 -3.805 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.994 -0.763 -4.958 1.00 0.00 H new ATOM 0 HG LEU A 20 9.789 -3.524 -4.081 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.449 -4.507 -5.978 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.414 -3.769 -4.732 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.720 -2.908 -6.259 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.728 -3.724 -6.384 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.183 -2.065 -6.729 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.416 -2.354 -5.479 1.00 0.00 H new ATOM 177 N HIS A 21 8.903 1.228 -2.524 1.00 0.00 N ATOM 178 CA HIS A 21 8.714 2.692 -2.646 1.00 0.00 C ATOM 179 C HIS A 21 8.025 3.097 -1.319 1.00 0.00 C ATOM 180 O HIS A 21 6.847 2.779 -1.104 1.00 0.00 O ATOM 181 CB HIS A 21 7.852 3.017 -3.903 1.00 0.00 C ATOM 182 CG HIS A 21 8.605 2.964 -5.227 1.00 0.00 C ATOM 183 ND1 HIS A 21 9.414 3.980 -5.711 1.00 0.00 N ATOM 184 CD2 HIS A 21 8.550 1.904 -6.147 1.00 0.00 C ATOM 185 CE1 HIS A 21 9.791 3.430 -6.907 1.00 0.00 C ATOM 186 NE2 HIS A 21 9.327 2.189 -7.257 1.00 0.00 N ATOM 0 H HIS A 21 8.117 0.763 -2.070 1.00 0.00 H new ATOM 0 HA HIS A 21 9.643 3.245 -2.787 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.020 2.315 -3.947 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.424 4.012 -3.785 1.00 0.00 H new ATOM 0 HD2 HIS A 21 7.982 0.996 -6.008 1.00 0.00 H new ATOM 0 HE1 HIS A 21 10.450 3.971 -7.570 1.00 0.00 H new ATOM 0 HE2 HIS A 21 9.503 1.634 -8.095 1.00 0.00 H new ATOM 187 N ALA A 22 8.802 3.742 -0.426 1.00 0.00 N ATOM 188 CA ALA A 22 8.337 4.152 0.928 1.00 0.00 C ATOM 189 C ALA A 22 7.449 5.430 1.002 1.00 0.00 C ATOM 190 O ALA A 22 6.452 5.379 1.731 1.00 0.00 O ATOM 191 CB ALA A 22 9.561 4.214 1.857 1.00 0.00 C ATOM 0 H ALA A 22 9.771 3.997 -0.617 1.00 0.00 H new ATOM 0 HA ALA A 22 7.635 3.389 1.264 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.245 4.513 2.856 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.032 3.232 1.904 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.275 4.941 1.470 1.00 0.00 H new ATOM 192 N GLY A 23 7.790 6.531 0.287 1.00 0.00 N ATOM 193 CA GLY A 23 7.013 7.791 0.289 1.00 0.00 C ATOM 194 C GLY A 23 7.502 8.737 1.391 1.00 0.00 C ATOM 195 O GLY A 23 6.982 8.728 2.505 1.00 0.00 O ATOM 0 H GLY A 23 8.617 6.567 -0.310 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.104 8.280 -0.681 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.956 7.570 0.437 1.00 0.00 H new HETATM 196 N NH2 A 24 8.498 9.563 1.110 1.00 0.00 N TER 197 NH2 A 24