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 87:sc= -0.224 USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.0225 USER MOD Single : A 5 SER OG : rot 48:sc= 0.315 USER MOD Single : A 7 THR OG1 : rot 35:sc= 0.609 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 53:sc= 0.128 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 -10.017 -1.163 1.656 1.00 0.00 C HETATM 2 O ACE A 0 -10.695 -1.303 2.680 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.444 -1.851 0.359 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.619 -1.100 -0.411 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.657 -2.530 0.031 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.361 -2.415 0.531 1.00 0.00 H new ATOM 4 N TYR A 1 -8.876 -0.454 1.573 1.00 0.00 N ATOM 5 CA TYR A 1 -8.147 0.117 2.734 1.00 0.00 C ATOM 6 C TYR A 1 -7.668 1.522 2.303 1.00 0.00 C ATOM 7 O TYR A 1 -6.590 1.653 1.704 1.00 0.00 O ATOM 8 CB TYR A 1 -6.989 -0.847 3.148 1.00 0.00 C ATOM 9 CG TYR A 1 -5.774 -1.080 2.195 1.00 0.00 C ATOM 10 CD1 TYR A 1 -5.923 -1.745 0.984 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.501 -0.667 2.569 1.00 0.00 C ATOM 12 CE1 TYR A 1 -4.814 -2.163 0.289 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.392 -1.128 1.887 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.552 -1.905 0.760 1.00 0.00 C ATOM 15 OH TYR A 1 -2.487 -2.431 0.084 1.00 0.00 O ATOM 0 H TYR A 1 -8.421 -0.255 0.682 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.772 0.220 3.621 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.590 -0.483 4.095 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -7.436 -1.822 3.344 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -6.910 -1.933 0.589 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.378 0.017 3.396 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.937 -2.701 -0.639 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.401 -0.880 2.236 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.226 -1.823 -0.639 1.00 0.00 H new ATOM 16 N THR A 2 -8.459 2.591 2.559 1.00 0.00 N ATOM 17 CA THR A 2 -8.188 3.927 1.956 1.00 0.00 C ATOM 18 C THR A 2 -6.974 4.569 2.702 1.00 0.00 C ATOM 19 O THR A 2 -7.039 4.856 3.902 1.00 0.00 O ATOM 20 CB THR A 2 -9.408 4.898 1.975 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.656 4.211 1.985 1.00 0.00 O ATOM 22 CG2 THR A 2 -9.469 5.919 0.824 1.00 0.00 C ATOM 0 H THR A 2 -9.277 2.561 3.167 1.00 0.00 H new ATOM 0 HA THR A 2 -7.967 3.765 0.901 1.00 0.00 H new ATOM 0 HB THR A 2 -9.243 5.443 2.904 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.388 4.863 1.999 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.356 6.542 0.937 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.579 6.548 0.848 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.515 5.391 -0.129 1.00 0.00 H new ATOM 23 N VAL A 3 -5.920 4.750 1.915 1.00 0.00 N ATOM 24 CA VAL A 3 -4.672 5.479 2.327 1.00 0.00 C ATOM 25 C VAL A 3 -4.823 6.821 1.485 1.00 0.00 C ATOM 26 O VAL A 3 -4.626 6.695 0.267 1.00 0.00 O ATOM 27 CB VAL A 3 -3.284 4.747 2.136 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.047 5.518 2.701 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.196 3.277 2.646 1.00 0.00 C ATOM 0 H VAL A 3 -5.883 4.400 0.958 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.617 5.602 3.409 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.243 4.729 1.047 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.143 4.936 2.522 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.961 6.484 2.203 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.173 5.673 3.773 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.196 2.886 2.458 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.401 3.250 3.716 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.929 2.665 2.121 1.00 0.00 H new ATOM 30 N PRO A 4 -5.217 8.061 1.977 1.00 0.00 N ATOM 31 CA PRO A 4 -5.517 9.244 1.116 1.00 0.00 C ATOM 32 C PRO A 4 -6.792 8.972 0.257 1.00 0.00 C ATOM 33 O PRO A 4 -7.903 8.895 0.796 1.00 0.00 O ATOM 34 CB PRO A 4 -5.637 10.407 2.119 1.00 0.00 C ATOM 35 CG PRO A 4 -5.976 9.775 3.468 1.00 0.00 C ATOM 36 CD PRO A 4 -5.276 8.423 3.408 1.00 0.00 C ATOM 0 HA PRO A 4 -4.755 9.476 0.372 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.705 10.969 2.176 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.413 11.107 1.811 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.612 10.380 4.298 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.052 9.665 3.602 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.276 8.481 3.838 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.825 7.673 3.978 1.00 0.00 H new ATOM 37 N SER A 5 -6.559 8.743 -1.050 1.00 0.00 N ATOM 38 CA SER A 5 -7.567 8.176 -1.990 1.00 0.00 C ATOM 39 C SER A 5 -6.967 6.906 -2.684 1.00 0.00 C ATOM 40 O SER A 5 -6.690 6.895 -3.892 1.00 0.00 O ATOM 41 CB SER A 5 -8.012 9.304 -2.941 1.00 0.00 C ATOM 42 OG SER A 5 -6.927 9.712 -3.762 1.00 0.00 O ATOM 0 H SER A 5 -5.663 8.945 -1.494 1.00 0.00 H new ATOM 0 HA SER A 5 -8.468 7.823 -1.488 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.838 8.960 -3.563 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.379 10.152 -2.364 1.00 0.00 H new ATOM 0 HG SER A 5 -6.496 8.922 -4.151 1.00 0.00 H new HETATM 43 C1 PYA A 6 -3.173 1.300 -8.734 1.00 0.00 C HETATM 44 C2 PYA A 6 -3.957 0.271 -8.278 1.00 0.00 C HETATM 45 C3 PYA A 6 -4.548 0.375 -7.040 1.00 0.00 C HETATM 46 N4 PYA A 6 -4.385 1.423 -6.285 1.00 0.00 N HETATM 47 C4A PYA A 6 -3.641 2.447 -6.653 1.00 0.00 C HETATM 48 C4B PYA A 6 -3.456 3.581 -5.832 1.00 0.00 C HETATM 49 N5 PYA A 6 -3.994 3.679 -4.635 1.00 0.00 N HETATM 50 C6 PYA A 6 -3.867 4.733 -3.867 1.00 0.00 C HETATM 51 C7 PYA A 6 -3.099 5.810 -4.283 1.00 0.00 C HETATM 52 C8 PYA A 6 -2.481 5.766 -5.506 1.00 0.00 C HETATM 53 C8A PYA A 6 -2.649 4.653 -6.309 1.00 0.00 C HETATM 54 C9 PYA A 6 -2.046 4.579 -7.553 1.00 0.00 C HETATM 55 C10 PYA A 6 -2.218 3.473 -8.352 1.00 0.00 C HETATM 56 C1A PYA A 6 -3.000 2.411 -7.929 1.00 0.00 C HETATM 57 CB PYA A 6 -4.472 4.700 -2.437 1.00 0.00 C HETATM 58 CA PYA A 6 -6.043 4.581 -2.306 1.00 0.00 C HETATM 59 N PYA A 6 -6.730 5.834 -1.875 1.00 0.00 N HETATM 60 C PYA A 6 -6.517 3.402 -1.431 1.00 0.00 C HETATM 61 O PYA A 6 -5.902 3.054 -0.416 1.00 0.00 O HETATM 0 HC2 PYA A 6 -4.110 -0.618 -8.889 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -4.160 5.607 -1.920 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -4.026 3.860 -1.904 1.00 0.00 H new HETATM 0 HA PYA A 6 -6.344 4.381 -3.334 1.00 0.00 H new HETATM 0 H9 PYA A 6 -1.428 5.406 -7.903 1.00 0.00 H new HETATM 0 H8 PYA A 6 -1.864 6.599 -5.842 1.00 0.00 H new HETATM 0 H7 PYA A 6 -2.987 6.685 -3.643 1.00 0.00 H new HETATM 0 H3 PYA A 6 -5.171 -0.444 -6.681 1.00 0.00 H new HETATM 0 H10 PYA A 6 -1.734 3.432 -9.328 1.00 0.00 H new HETATM 0 H1 PYA A 6 -2.695 1.243 -9.712 1.00 0.00 H new ATOM 62 N THR A 7 -7.605 2.761 -1.914 1.00 0.00 N ATOM 63 CA THR A 7 -8.104 1.467 -1.421 1.00 0.00 C ATOM 64 C THR A 7 -7.536 0.468 -2.490 1.00 0.00 C ATOM 65 O THR A 7 -8.008 0.482 -3.638 1.00 0.00 O ATOM 66 CB THR A 7 -9.666 1.425 -1.405 1.00 0.00 C ATOM 67 OG1 THR A 7 -10.187 1.891 -2.646 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.397 2.167 -0.276 1.00 0.00 C ATOM 0 H THR A 7 -8.170 3.141 -2.674 1.00 0.00 H new ATOM 0 HA THR A 7 -7.800 1.247 -0.398 1.00 0.00 H new ATOM 0 HB THR A 7 -9.865 0.369 -1.220 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.587 1.623 -3.374 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.473 2.047 -0.399 1.00 0.00 H new ATOM 0 HG22 THR A 7 -10.094 1.755 0.686 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.143 3.226 -0.313 1.00 0.00 H new ATOM 69 N PHE A 8 -6.480 -0.320 -2.166 1.00 0.00 N ATOM 70 CA PHE A 8 -5.729 -1.125 -3.183 1.00 0.00 C ATOM 71 C PHE A 8 -6.369 -2.576 -3.164 1.00 0.00 C ATOM 72 O PHE A 8 -7.587 -2.683 -3.349 1.00 0.00 O ATOM 73 CB PHE A 8 -4.169 -0.976 -3.006 1.00 0.00 C ATOM 74 CG PHE A 8 -3.445 0.344 -2.647 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.497 0.808 -1.338 1.00 0.00 C ATOM 76 CD2 PHE A 8 -2.552 0.932 -3.535 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.624 1.789 -0.914 1.00 0.00 C ATOM 78 CE2 PHE A 8 -1.694 1.925 -3.110 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.725 2.349 -1.799 1.00 0.00 C ATOM 0 H PHE A 8 -6.125 -0.420 -1.215 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.837 -0.764 -4.206 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.883 -1.694 -2.238 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.726 -1.317 -3.942 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.223 0.400 -0.650 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.530 0.609 -4.565 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.644 2.120 0.114 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.998 2.370 -3.805 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.046 3.119 -1.464 1.00 0.00 H new ATOM 80 N SER A 9 -5.571 -3.653 -2.978 1.00 0.00 N ATOM 81 CA SER A 9 -6.024 -5.031 -2.659 1.00 0.00 C ATOM 82 C SER A 9 -5.371 -5.291 -1.293 1.00 0.00 C ATOM 83 O SER A 9 -4.157 -5.180 -1.092 1.00 0.00 O ATOM 84 CB SER A 9 -5.558 -6.054 -3.684 1.00 0.00 C ATOM 85 OG SER A 9 -6.098 -5.744 -4.961 1.00 0.00 O ATOM 0 H SER A 9 -4.556 -3.586 -3.048 1.00 0.00 H new ATOM 0 HA SER A 9 -7.110 -5.121 -2.660 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.469 -6.062 -3.733 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.871 -7.053 -3.381 1.00 0.00 H new ATOM 0 HG SER A 9 -5.792 -6.406 -5.615 1.00 0.00 H new ATOM 86 N ARG A 10 -6.253 -5.618 -0.361 1.00 0.00 N ATOM 87 CA ARG A 10 -6.016 -5.561 1.100 1.00 0.00 C ATOM 88 C ARG A 10 -4.727 -6.190 1.725 1.00 0.00 C ATOM 89 O ARG A 10 -3.977 -5.417 2.335 1.00 0.00 O ATOM 90 CB ARG A 10 -7.376 -5.976 1.770 1.00 0.00 C ATOM 91 CG ARG A 10 -8.342 -4.820 2.141 1.00 0.00 C ATOM 92 CD ARG A 10 -9.671 -5.218 2.817 1.00 0.00 C ATOM 93 NE ARG A 10 -10.695 -5.730 1.861 1.00 0.00 N ATOM 94 CZ ARG A 10 -11.914 -6.235 2.183 1.00 0.00 C ATOM 95 NH1 ARG A 10 -12.414 -6.366 3.421 1.00 0.00 N ATOM 96 NH2 ARG A 10 -12.678 -6.634 1.183 1.00 0.00 N ATOM 0 H ARG A 10 -7.191 -5.944 -0.594 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.723 -4.537 1.333 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.897 -6.654 1.094 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.153 -6.539 2.676 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.814 -4.135 2.805 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.575 -4.266 1.232 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.473 -5.982 3.568 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.076 -4.353 3.342 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.457 -5.698 0.870 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -11.863 -6.072 4.227 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -13.345 -6.759 3.556 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.343 -6.555 0.223 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.603 -7.021 1.371 1.00 0.00 H new ATOM 97 N SER A 11 -4.470 -7.517 1.614 1.00 0.00 N ATOM 98 CA SER A 11 -3.346 -8.185 2.355 1.00 0.00 C ATOM 99 C SER A 11 -2.315 -8.918 1.443 1.00 0.00 C ATOM 100 O SER A 11 -2.170 -10.148 1.436 1.00 0.00 O ATOM 101 CB SER A 11 -3.968 -9.068 3.455 1.00 0.00 C ATOM 102 OG SER A 11 -4.714 -10.127 2.871 1.00 0.00 O ATOM 0 H SER A 11 -5.014 -8.149 1.027 1.00 0.00 H new ATOM 0 HA SER A 11 -2.721 -7.422 2.819 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.183 -9.475 4.092 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.615 -8.466 4.092 1.00 0.00 H new ATOM 0 HG SER A 11 -4.153 -10.605 2.225 1.00 0.00 H new ATOM 103 N ASP A 12 -1.564 -8.095 0.673 1.00 0.00 N ATOM 104 CA ASP A 12 -0.356 -8.465 -0.138 1.00 0.00 C ATOM 105 C ASP A 12 0.333 -7.183 -0.734 1.00 0.00 C ATOM 106 O ASP A 12 1.561 -7.127 -0.722 1.00 0.00 O ATOM 107 CB ASP A 12 -0.615 -9.523 -1.261 1.00 0.00 C ATOM 108 CG ASP A 12 0.624 -10.261 -1.774 1.00 0.00 C ATOM 109 OD1 ASP A 12 1.194 -11.076 -1.016 1.00 0.00 O ATOM 110 OD2 ASP A 12 1.028 -10.028 -2.933 1.00 0.00 O ATOM 0 H ASP A 12 -1.787 -7.103 0.589 1.00 0.00 H new ATOM 0 HA ASP A 12 0.318 -8.953 0.567 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.324 -10.260 -0.884 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.092 -9.023 -2.103 1.00 0.00 H new ATOM 111 N GLU A 13 -0.456 -6.207 -1.236 1.00 0.00 N ATOM 112 CA GLU A 13 -0.034 -5.051 -2.069 1.00 0.00 C ATOM 113 C GLU A 13 0.805 -3.954 -1.341 1.00 0.00 C ATOM 114 O GLU A 13 1.944 -3.753 -1.778 1.00 0.00 O ATOM 115 CB GLU A 13 -1.400 -4.629 -2.732 1.00 0.00 C ATOM 116 CG GLU A 13 -1.583 -3.382 -3.602 1.00 0.00 C ATOM 117 CD GLU A 13 -0.824 -3.382 -4.927 1.00 0.00 C ATOM 118 OE1 GLU A 13 0.425 -3.408 -4.905 1.00 0.00 O ATOM 119 OE2 GLU A 13 -1.476 -3.358 -5.994 1.00 0.00 O ATOM 0 H GLU A 13 -1.461 -6.201 -1.063 1.00 0.00 H new ATOM 0 HA GLU A 13 0.723 -5.289 -2.817 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.715 -5.475 -3.343 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.118 -4.539 -1.917 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.646 -3.261 -3.813 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.272 -2.511 -3.026 1.00 0.00 H new ATOM 120 N LEU A 14 0.296 -3.242 -0.297 1.00 0.00 N ATOM 121 CA LEU A 14 1.101 -2.227 0.467 1.00 0.00 C ATOM 122 C LEU A 14 2.282 -2.823 1.293 1.00 0.00 C ATOM 123 O LEU A 14 3.315 -2.152 1.355 1.00 0.00 O ATOM 124 CB LEU A 14 0.191 -1.279 1.306 1.00 0.00 C ATOM 125 CG LEU A 14 0.737 0.125 1.771 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.837 1.194 0.646 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.087 0.691 2.953 1.00 0.00 C ATOM 0 H LEU A 14 -0.662 -3.346 0.039 1.00 0.00 H new ATOM 0 HA LEU A 14 1.592 -1.618 -0.292 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.714 -1.099 0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.108 -1.824 2.201 1.00 0.00 H new ATOM 0 HG LEU A 14 1.759 -0.079 2.091 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.222 2.125 1.062 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.510 0.839 -0.134 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.151 1.368 0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.317 1.659 3.248 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.127 0.809 2.648 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.032 0.003 3.797 1.00 0.00 H new ATOM 128 N ALA A 15 2.141 -4.037 1.880 1.00 0.00 N ATOM 129 CA ALA A 15 3.293 -4.814 2.419 1.00 0.00 C ATOM 130 C ALA A 15 4.371 -5.272 1.379 1.00 0.00 C ATOM 131 O ALA A 15 5.542 -5.368 1.760 1.00 0.00 O ATOM 132 CB ALA A 15 2.704 -6.005 3.181 1.00 0.00 C ATOM 0 H ALA A 15 1.241 -4.503 1.994 1.00 0.00 H new ATOM 0 HA ALA A 15 3.865 -4.145 3.063 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.512 -6.607 3.596 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.070 -5.642 3.990 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.110 -6.615 2.500 1.00 0.00 H new ATOM 133 N LYS A 16 3.983 -5.491 0.094 1.00 0.00 N ATOM 134 CA LYS A 16 4.912 -5.627 -1.072 1.00 0.00 C ATOM 135 C LYS A 16 5.588 -4.243 -1.429 1.00 0.00 C ATOM 136 O LYS A 16 6.821 -4.200 -1.482 1.00 0.00 O ATOM 137 CB LYS A 16 4.071 -6.338 -2.190 1.00 0.00 C ATOM 138 CG LYS A 16 4.590 -6.539 -3.631 1.00 0.00 C ATOM 139 CD LYS A 16 5.578 -7.703 -3.867 1.00 0.00 C ATOM 140 CE LYS A 16 5.838 -7.960 -5.359 1.00 0.00 C ATOM 141 NZ LYS A 16 6.817 -9.043 -5.533 1.00 0.00 N ATOM 0 H LYS A 16 3.002 -5.580 -0.170 1.00 0.00 H new ATOM 0 HA LYS A 16 5.789 -6.245 -0.880 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.824 -7.329 -1.809 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.135 -5.785 -2.272 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.729 -6.688 -4.283 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.074 -5.615 -3.948 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.522 -7.480 -3.370 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.183 -8.610 -3.409 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.904 -8.223 -5.857 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.206 -7.050 -5.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.981 -9.203 -6.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.713 -8.778 -5.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.451 -9.915 -5.099 1.00 0.00 H new ATOM 142 N LEU A 17 4.795 -3.152 -1.600 1.00 0.00 N ATOM 143 CA LEU A 17 5.263 -1.785 -1.934 1.00 0.00 C ATOM 144 C LEU A 17 6.141 -1.061 -0.873 1.00 0.00 C ATOM 145 O LEU A 17 7.111 -0.440 -1.319 1.00 0.00 O ATOM 146 CB LEU A 17 4.094 -0.875 -2.426 1.00 0.00 C ATOM 147 CG LEU A 17 3.390 -1.205 -3.805 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.899 -0.798 -3.835 1.00 0.00 C ATOM 149 CD2 LEU A 17 4.123 -0.644 -5.052 1.00 0.00 C ATOM 0 H LEU A 17 3.781 -3.204 -1.506 1.00 0.00 H new ATOM 0 HA LEU A 17 5.957 -1.961 -2.756 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.324 -0.882 -1.654 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.474 0.145 -2.487 1.00 0.00 H new ATOM 0 HG LEU A 17 3.452 -2.291 -3.867 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.473 -1.050 -4.806 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.360 -1.332 -3.052 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.811 0.276 -3.668 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.572 -0.917 -5.952 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.185 0.442 -4.980 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.128 -1.062 -5.102 1.00 0.00 H new ATOM 150 N LEU A 18 5.842 -1.096 0.457 1.00 0.00 N ATOM 151 CA LEU A 18 6.588 -0.293 1.490 1.00 0.00 C ATOM 152 C LEU A 18 8.130 -0.530 1.594 1.00 0.00 C ATOM 153 O LEU A 18 8.843 0.450 1.837 1.00 0.00 O ATOM 154 CB LEU A 18 5.897 -0.369 2.895 1.00 0.00 C ATOM 155 CG LEU A 18 4.532 0.408 3.083 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.654 -0.198 4.204 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.662 1.942 3.287 1.00 0.00 C ATOM 0 H LEU A 18 5.092 -1.668 0.846 1.00 0.00 H new ATOM 0 HA LEU A 18 6.518 0.725 1.106 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.720 -1.419 3.126 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.602 0.006 3.637 1.00 0.00 H new ATOM 0 HG LEU A 18 4.037 0.271 2.122 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.730 0.373 4.291 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.419 -1.234 3.962 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.194 -0.160 5.150 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.670 2.379 3.406 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.256 2.141 4.179 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.151 2.384 2.419 1.00 0.00 H new ATOM 158 N ARG A 19 8.618 -1.776 1.376 1.00 0.00 N ATOM 159 CA ARG A 19 10.077 -2.084 1.195 1.00 0.00 C ATOM 160 C ARG A 19 10.715 -1.478 -0.107 1.00 0.00 C ATOM 161 O ARG A 19 11.859 -1.023 -0.006 1.00 0.00 O ATOM 162 CB ARG A 19 10.360 -3.611 1.297 1.00 0.00 C ATOM 163 CG ARG A 19 10.352 -4.205 2.734 1.00 0.00 C ATOM 164 CD ARG A 19 10.586 -5.714 2.851 1.00 0.00 C ATOM 165 NE ARG A 19 12.017 -6.119 2.724 1.00 0.00 N ATOM 166 CZ ARG A 19 12.504 -7.384 2.802 1.00 0.00 C ATOM 167 NH1 ARG A 19 11.786 -8.498 3.005 1.00 0.00 N ATOM 168 NH2 ARG A 19 13.810 -7.531 2.665 1.00 0.00 N ATOM 0 H ARG A 19 8.021 -2.601 1.319 1.00 0.00 H new ATOM 0 HA ARG A 19 10.572 -1.580 2.025 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.616 -4.140 0.701 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.332 -3.812 0.846 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.118 -3.695 3.318 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.392 -3.972 3.194 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.206 -6.056 3.814 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.006 -6.222 2.081 1.00 0.00 H new ATOM 0 HE ARG A 19 12.694 -5.374 2.563 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.774 -8.439 3.117 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.252 -9.404 3.047 1.00 0.00 H new ATOM 0 HH21 ARG A 19 14.401 -6.715 2.509 1.00 0.00 H new ATOM 0 HH22 ARG A 19 14.227 -8.461 2.715 1.00 0.00 H new ATOM 169 N LEU A 20 10.004 -1.446 -1.270 1.00 0.00 N ATOM 170 CA LEU A 20 10.436 -0.696 -2.492 1.00 0.00 C ATOM 171 C LEU A 20 10.380 0.864 -2.372 1.00 0.00 C ATOM 172 O LEU A 20 11.393 1.507 -2.664 1.00 0.00 O ATOM 173 CB LEU A 20 9.667 -1.222 -3.767 1.00 0.00 C ATOM 174 CG LEU A 20 10.203 -2.515 -4.479 1.00 0.00 C ATOM 175 CD1 LEU A 20 9.072 -3.249 -5.240 1.00 0.00 C ATOM 176 CD2 LEU A 20 11.393 -2.242 -5.442 1.00 0.00 C ATOM 0 H LEU A 20 9.118 -1.937 -1.389 1.00 0.00 H new ATOM 0 HA LEU A 20 11.499 -0.909 -2.604 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.632 -1.406 -3.479 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.655 -0.418 -4.503 1.00 0.00 H new ATOM 0 HG LEU A 20 10.576 -3.154 -3.679 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.476 -4.139 -5.722 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.290 -3.539 -4.538 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.653 -2.586 -5.997 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.713 -3.178 -5.899 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.079 -1.547 -6.220 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.222 -1.810 -4.882 1.00 0.00 H new ATOM 177 N HIS A 21 9.209 1.438 -1.994 1.00 0.00 N ATOM 178 CA HIS A 21 8.909 2.889 -2.073 1.00 0.00 C ATOM 179 C HIS A 21 8.039 3.210 -0.831 1.00 0.00 C ATOM 180 O HIS A 21 6.945 2.650 -0.675 1.00 0.00 O ATOM 181 CB HIS A 21 8.144 3.207 -3.394 1.00 0.00 C ATOM 182 CG HIS A 21 9.015 3.250 -4.644 1.00 0.00 C ATOM 183 ND1 HIS A 21 9.804 4.327 -5.015 1.00 0.00 N ATOM 184 CD2 HIS A 21 9.096 2.230 -5.607 1.00 0.00 C ATOM 185 CE1 HIS A 21 10.312 3.851 -6.195 1.00 0.00 C ATOM 186 NE2 HIS A 21 9.949 2.604 -6.632 1.00 0.00 N ATOM 0 H HIS A 21 8.433 0.893 -1.619 1.00 0.00 H new ATOM 0 HA HIS A 21 9.816 3.494 -2.081 1.00 0.00 H new ATOM 0 HB2 HIS A 21 7.366 2.457 -3.536 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.643 4.169 -3.284 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.569 1.289 -5.555 1.00 0.00 H new ATOM 0 HE1 HIS A 21 10.994 4.454 -6.776 1.00 0.00 H new ATOM 0 HE2 HIS A 21 10.227 2.096 -7.472 1.00 0.00 H new ATOM 187 N ALA A 22 8.554 4.103 0.045 1.00 0.00 N ATOM 188 CA ALA A 22 7.842 4.602 1.249 1.00 0.00 C ATOM 189 C ALA A 22 8.039 6.142 1.284 1.00 0.00 C ATOM 190 O ALA A 22 9.055 6.650 1.779 1.00 0.00 O ATOM 191 CB ALA A 22 8.373 3.884 2.503 1.00 0.00 C ATOM 0 H ALA A 22 9.486 4.503 -0.064 1.00 0.00 H new ATOM 0 HA ALA A 22 6.773 4.389 1.219 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.848 4.253 3.384 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.208 2.811 2.405 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.440 4.078 2.609 1.00 0.00 H new ATOM 192 N GLY A 23 7.056 6.855 0.700 1.00 0.00 N ATOM 193 CA GLY A 23 7.059 8.331 0.601 1.00 0.00 C ATOM 194 C GLY A 23 7.702 8.793 -0.709 1.00 0.00 C ATOM 195 O GLY A 23 7.022 8.983 -1.716 1.00 0.00 O ATOM 0 H GLY A 23 6.233 6.423 0.281 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.037 8.705 0.660 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.602 8.754 1.446 1.00 0.00 H new HETATM 196 N NH2 A 24 9.012 8.981 -0.725 1.00 0.00 N TER 197 NH2 A 24