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= -0.475 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 54:sc= 0.148 USER MOD Single : A 7 THR OG1 : rot 79:sc= 1.04 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 -9.161 -2.753 1.291 1.00 0.00 C HETATM 2 O ACE A 0 -8.770 -3.369 2.288 1.00 0.00 O HETATM 3 CH3 ACE A 0 -9.947 -3.438 0.193 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.922 -2.961 0.092 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.404 -3.357 -0.748 1.00 0.00 H new HETATM 0 H3 ACE A 0 -10.082 -4.490 0.444 1.00 0.00 H new ATOM 4 N TYR A 1 -8.890 -1.476 0.994 1.00 0.00 N ATOM 5 CA TYR A 1 -7.833 -0.662 1.653 1.00 0.00 C ATOM 6 C TYR A 1 -8.258 0.834 1.595 1.00 0.00 C ATOM 7 O TYR A 1 -9.084 1.223 0.759 1.00 0.00 O ATOM 8 CB TYR A 1 -6.451 -0.848 0.894 1.00 0.00 C ATOM 9 CG TYR A 1 -5.209 -1.020 1.776 1.00 0.00 C ATOM 10 CD1 TYR A 1 -4.654 0.047 2.475 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.618 -2.271 1.863 1.00 0.00 C ATOM 12 CE1 TYR A 1 -3.641 -0.188 3.385 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.601 -2.499 2.764 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.135 -1.465 3.549 1.00 0.00 C ATOM 15 OH TYR A 1 -2.167 -1.714 4.484 1.00 0.00 O ATOM 0 H TYR A 1 -9.402 -0.960 0.278 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.711 -0.983 2.688 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.532 -1.719 0.244 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.296 0.017 0.249 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.012 1.052 2.308 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.957 -3.071 1.221 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.243 0.628 3.970 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.170 -3.485 2.855 1.00 0.00 H new ATOM 0 HH TYR A 1 -1.929 -2.664 4.463 1.00 0.00 H new ATOM 16 N THR A 2 -7.642 1.695 2.442 1.00 0.00 N ATOM 17 CA THR A 2 -7.679 3.154 2.290 1.00 0.00 C ATOM 18 C THR A 2 -6.369 3.673 2.932 1.00 0.00 C ATOM 19 O THR A 2 -6.108 3.435 4.121 1.00 0.00 O ATOM 20 CB THR A 2 -8.892 3.829 3.011 1.00 0.00 C ATOM 21 OG1 THR A 2 -9.325 3.093 4.153 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.090 4.063 2.098 1.00 0.00 C ATOM 0 H THR A 2 -7.105 1.385 3.252 1.00 0.00 H new ATOM 0 HA THR A 2 -7.782 3.400 1.233 1.00 0.00 H new ATOM 0 HB THR A 2 -8.508 4.799 3.327 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.082 3.553 4.571 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.893 4.534 2.665 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.798 4.714 1.274 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.437 3.109 1.701 1.00 0.00 H new ATOM 23 N VAL A 3 -5.616 4.452 2.136 1.00 0.00 N ATOM 24 CA VAL A 3 -4.482 5.290 2.663 1.00 0.00 C ATOM 25 C VAL A 3 -4.658 6.650 1.858 1.00 0.00 C ATOM 26 O VAL A 3 -4.365 6.570 0.658 1.00 0.00 O ATOM 27 CB VAL A 3 -2.995 4.737 2.627 1.00 0.00 C ATOM 28 CG1 VAL A 3 -1.974 5.576 3.461 1.00 0.00 C ATOM 29 CG2 VAL A 3 -2.785 3.240 2.993 1.00 0.00 C ATOM 0 H VAL A 3 -5.757 4.531 1.129 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.572 5.352 3.748 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.795 4.841 1.561 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.984 5.128 3.381 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.943 6.596 3.078 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.282 5.590 4.506 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.725 2.995 2.928 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.138 3.061 4.009 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.345 2.614 2.299 1.00 0.00 H new ATOM 30 N PRO A 4 -5.124 7.869 2.349 1.00 0.00 N ATOM 31 CA PRO A 4 -5.292 9.100 1.512 1.00 0.00 C ATOM 32 C PRO A 4 -6.333 8.870 0.374 1.00 0.00 C ATOM 33 O PRO A 4 -7.521 8.669 0.653 1.00 0.00 O ATOM 34 CB PRO A 4 -5.679 10.197 2.523 1.00 0.00 C ATOM 35 CG PRO A 4 -6.197 9.457 3.754 1.00 0.00 C ATOM 36 CD PRO A 4 -5.361 8.185 3.773 1.00 0.00 C ATOM 0 HA PRO A 4 -4.391 9.388 0.970 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.820 10.820 2.773 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.443 10.857 2.112 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.060 10.043 4.663 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.262 9.238 3.674 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.422 8.336 4.306 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.887 7.373 4.276 1.00 0.00 H new ATOM 37 N SER A 5 -5.819 8.820 -0.870 1.00 0.00 N ATOM 38 CA SER A 5 -6.572 8.321 -2.056 1.00 0.00 C ATOM 39 C SER A 5 -5.868 7.054 -2.654 1.00 0.00 C ATOM 40 O SER A 5 -5.419 7.038 -3.809 1.00 0.00 O ATOM 41 CB SER A 5 -6.752 9.508 -3.020 1.00 0.00 C ATOM 42 OG SER A 5 -5.492 9.928 -3.528 1.00 0.00 O ATOM 0 H SER A 5 -4.870 9.123 -1.090 1.00 0.00 H new ATOM 0 HA SER A 5 -7.571 7.966 -1.803 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.406 9.220 -3.843 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.237 10.335 -2.502 1.00 0.00 H new ATOM 0 HG SER A 5 -5.031 9.163 -3.932 1.00 0.00 H new HETATM 43 C1 PYA A 6 -1.139 1.099 -7.664 1.00 0.00 C HETATM 44 C2 PYA A 6 -2.286 0.352 -7.603 1.00 0.00 C HETATM 45 C3 PYA A 6 -3.213 0.626 -6.621 1.00 0.00 C HETATM 46 N4 PYA A 6 -3.033 1.574 -5.748 1.00 0.00 N HETATM 47 C4A PYA A 6 -1.953 2.331 -5.745 1.00 0.00 C HETATM 48 C4B PYA A 6 -1.750 3.358 -4.794 1.00 0.00 C HETATM 49 N5 PYA A 6 -2.615 3.611 -3.833 1.00 0.00 N HETATM 50 C6 PYA A 6 -2.463 4.576 -2.956 1.00 0.00 C HETATM 51 C7 PYA A 6 -1.320 5.361 -2.981 1.00 0.00 C HETATM 52 C8 PYA A 6 -0.357 5.127 -3.928 1.00 0.00 C HETATM 53 C8A PYA A 6 -0.554 4.127 -4.859 1.00 0.00 C HETATM 54 C9 PYA A 6 0.394 3.876 -5.836 1.00 0.00 C HETATM 55 C10 PYA A 6 0.198 2.878 -6.762 1.00 0.00 C HETATM 56 C1A PYA A 6 -0.950 2.105 -6.735 1.00 0.00 C HETATM 57 CB PYA A 6 -3.502 4.795 -1.807 1.00 0.00 C HETATM 58 CA PYA A 6 -5.047 4.720 -2.128 1.00 0.00 C HETATM 59 N PYA A 6 -5.780 5.981 -1.822 1.00 0.00 N HETATM 60 C PYA A 6 -5.794 3.524 -1.494 1.00 0.00 C HETATM 61 O PYA A 6 -5.450 3.043 -0.405 1.00 0.00 O HETATM 0 HC2 PYA A 6 -2.463 -0.448 -8.322 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -3.306 5.775 -1.373 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.293 4.056 -1.033 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.051 4.562 -3.206 1.00 0.00 H new HETATM 0 H9 PYA A 6 1.304 4.475 -5.872 1.00 0.00 H new HETATM 0 H8 PYA A 6 0.555 5.724 -3.946 1.00 0.00 H new HETATM 0 H7 PYA A 6 -1.188 6.160 -2.251 1.00 0.00 H new HETATM 0 H3 PYA A 6 -4.125 0.031 -6.574 1.00 0.00 H new HETATM 0 H10 PYA A 6 0.954 2.694 -7.525 1.00 0.00 H new HETATM 0 H1 PYA A 6 -0.389 0.904 -8.431 1.00 0.00 H new ATOM 62 N THR A 7 -6.817 3.047 -2.242 1.00 0.00 N ATOM 63 CA THR A 7 -7.507 1.761 -1.987 1.00 0.00 C ATOM 64 C THR A 7 -6.790 0.716 -2.919 1.00 0.00 C ATOM 65 O THR A 7 -6.735 0.939 -4.136 1.00 0.00 O ATOM 66 CB THR A 7 -9.055 1.841 -2.193 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.587 0.585 -1.799 1.00 0.00 O ATOM 68 CG2 THR A 7 -9.690 2.183 -3.564 1.00 0.00 C ATOM 0 H THR A 7 -7.190 3.550 -3.047 1.00 0.00 H new ATOM 0 HA THR A 7 -7.427 1.464 -0.941 1.00 0.00 H new ATOM 0 HB THR A 7 -9.308 2.724 -1.606 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.644 0.546 -0.821 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.776 2.182 -3.472 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.354 3.169 -3.885 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.388 1.439 -4.301 1.00 0.00 H new ATOM 69 N PHE A 8 -6.262 -0.385 -2.360 1.00 0.00 N ATOM 70 CA PHE A 8 -5.329 -1.323 -3.044 1.00 0.00 C ATOM 71 C PHE A 8 -6.115 -2.644 -3.384 1.00 0.00 C ATOM 72 O PHE A 8 -7.125 -2.553 -4.091 1.00 0.00 O ATOM 73 CB PHE A 8 -4.055 -1.437 -2.136 1.00 0.00 C ATOM 74 CG PHE A 8 -3.124 -0.224 -1.971 1.00 0.00 C ATOM 75 CD1 PHE A 8 -2.051 -0.032 -2.830 1.00 0.00 C ATOM 76 CD2 PHE A 8 -3.285 0.626 -0.885 1.00 0.00 C ATOM 77 CE1 PHE A 8 -1.129 0.962 -2.574 1.00 0.00 C ATOM 78 CE2 PHE A 8 -2.358 1.615 -0.637 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.275 1.779 -1.474 1.00 0.00 C ATOM 0 H PHE A 8 -6.470 -0.662 -1.401 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.959 -0.990 -4.014 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.390 -1.728 -1.140 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.453 -2.259 -2.522 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.938 -0.662 -3.700 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.139 0.512 -0.233 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.289 1.100 -3.239 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.481 2.265 0.217 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.543 2.546 -1.268 1.00 0.00 H new ATOM 80 N SER A 9 -5.655 -3.826 -2.907 1.00 0.00 N ATOM 81 CA SER A 9 -6.351 -5.129 -2.991 1.00 0.00 C ATOM 82 C SER A 9 -6.802 -5.456 -1.569 1.00 0.00 C ATOM 83 O SER A 9 -7.986 -5.211 -1.313 1.00 0.00 O ATOM 84 CB SER A 9 -5.518 -6.167 -3.780 1.00 0.00 C ATOM 85 OG SER A 9 -5.248 -5.698 -5.094 1.00 0.00 O ATOM 0 H SER A 9 -4.754 -3.898 -2.435 1.00 0.00 H new ATOM 0 HA SER A 9 -7.257 -5.123 -3.598 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.581 -6.362 -3.258 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.058 -7.113 -3.829 1.00 0.00 H new ATOM 0 HG SER A 9 -4.719 -6.366 -5.578 1.00 0.00 H new ATOM 86 N ARG A 10 -5.977 -6.004 -0.627 1.00 0.00 N ATOM 87 CA ARG A 10 -6.465 -6.373 0.738 1.00 0.00 C ATOM 88 C ARG A 10 -5.353 -6.270 1.837 1.00 0.00 C ATOM 89 O ARG A 10 -5.430 -5.350 2.659 1.00 0.00 O ATOM 90 CB ARG A 10 -7.459 -7.590 0.693 1.00 0.00 C ATOM 91 CG ARG A 10 -6.866 -9.003 0.599 1.00 0.00 C ATOM 92 CD ARG A 10 -7.860 -10.180 0.518 1.00 0.00 C ATOM 93 NE ARG A 10 -8.459 -10.550 1.837 1.00 0.00 N ATOM 94 CZ ARG A 10 -8.006 -11.499 2.699 1.00 0.00 C ATOM 95 NH1 ARG A 10 -6.929 -12.276 2.522 1.00 0.00 N ATOM 96 NH2 ARG A 10 -8.691 -11.669 3.815 1.00 0.00 N ATOM 0 H ARG A 10 -4.988 -6.197 -0.784 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.133 -5.609 1.135 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.080 -7.547 1.588 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.121 -7.449 -0.161 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.224 -9.042 -0.281 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.227 -9.160 1.468 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.660 -9.922 -0.175 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -7.348 -11.049 0.104 1.00 0.00 H new ATOM 0 HE ARG A 10 -9.294 -10.037 2.120 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.366 -12.182 1.677 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.672 -12.961 3.233 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.518 -11.101 3.997 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.393 -12.368 4.495 1.00 0.00 H new ATOM 97 N SER A 11 -4.351 -7.180 1.847 1.00 0.00 N ATOM 98 CA SER A 11 -3.204 -7.183 2.813 1.00 0.00 C ATOM 99 C SER A 11 -1.802 -7.439 2.202 1.00 0.00 C ATOM 100 O SER A 11 -0.838 -6.906 2.762 1.00 0.00 O ATOM 101 CB SER A 11 -3.473 -8.189 3.944 1.00 0.00 C ATOM 102 OG SER A 11 -3.546 -9.507 3.420 1.00 0.00 O ATOM 0 H SER A 11 -4.307 -7.949 1.178 1.00 0.00 H new ATOM 0 HA SER A 11 -3.159 -6.162 3.191 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.680 -8.130 4.690 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.406 -7.938 4.449 1.00 0.00 H new ATOM 0 HG SER A 11 -3.716 -10.140 4.149 1.00 0.00 H new ATOM 103 N ASP A 12 -1.684 -8.200 1.088 1.00 0.00 N ATOM 104 CA ASP A 12 -0.424 -8.344 0.301 1.00 0.00 C ATOM 105 C ASP A 12 0.194 -7.051 -0.307 1.00 0.00 C ATOM 106 O ASP A 12 1.423 -6.977 -0.350 1.00 0.00 O ATOM 107 CB ASP A 12 -0.643 -9.447 -0.773 1.00 0.00 C ATOM 108 CG ASP A 12 0.635 -10.104 -1.303 1.00 0.00 C ATOM 109 OD1 ASP A 12 1.256 -10.897 -0.563 1.00 0.00 O ATOM 110 OD2 ASP A 12 1.017 -9.829 -2.461 1.00 0.00 O ATOM 0 H ASP A 12 -2.462 -8.737 0.703 1.00 0.00 H new ATOM 0 HA ASP A 12 0.342 -8.628 1.023 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.282 -10.222 -0.350 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.184 -9.011 -1.613 1.00 0.00 H new ATOM 111 N GLU A 13 -0.628 -6.076 -0.745 1.00 0.00 N ATOM 112 CA GLU A 13 -0.191 -4.897 -1.544 1.00 0.00 C ATOM 113 C GLU A 13 0.664 -3.866 -0.738 1.00 0.00 C ATOM 114 O GLU A 13 1.816 -3.692 -1.140 1.00 0.00 O ATOM 115 CB GLU A 13 -1.430 -4.244 -2.236 1.00 0.00 C ATOM 116 CG GLU A 13 -2.144 -4.956 -3.400 1.00 0.00 C ATOM 117 CD GLU A 13 -1.387 -4.950 -4.726 1.00 0.00 C ATOM 118 OE1 GLU A 13 -0.470 -5.782 -4.899 1.00 0.00 O ATOM 119 OE2 GLU A 13 -1.706 -4.113 -5.598 1.00 0.00 O ATOM 0 H GLU A 13 -1.630 -6.079 -0.555 1.00 0.00 H new ATOM 0 HA GLU A 13 0.491 -5.259 -2.314 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.176 -4.069 -1.461 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.115 -3.267 -2.602 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.332 -5.990 -3.112 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.115 -4.485 -3.552 1.00 0.00 H new ATOM 120 N LEU A 14 0.182 -3.224 0.368 1.00 0.00 N ATOM 121 CA LEU A 14 0.991 -2.233 1.156 1.00 0.00 C ATOM 122 C LEU A 14 2.331 -2.793 1.747 1.00 0.00 C ATOM 123 O LEU A 14 3.341 -2.092 1.654 1.00 0.00 O ATOM 124 CB LEU A 14 0.111 -1.488 2.223 1.00 0.00 C ATOM 125 CG LEU A 14 0.559 -0.040 2.674 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.151 1.088 1.688 1.00 0.00 C ATOM 127 CD2 LEU A 14 0.088 0.323 4.103 1.00 0.00 C ATOM 0 H LEU A 14 -0.758 -3.372 0.735 1.00 0.00 H new ATOM 0 HA LEU A 14 1.324 -1.492 0.430 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.903 -1.416 1.829 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.063 -2.115 3.113 1.00 0.00 H new ATOM 0 HG LEU A 14 1.647 -0.098 2.670 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.496 2.048 2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.604 0.902 0.714 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.934 1.107 1.585 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.427 1.328 4.353 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.000 0.285 4.148 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.505 -0.389 4.815 1.00 0.00 H new ATOM 128 N ALA A 15 2.324 -4.038 2.280 1.00 0.00 N ATOM 129 CA ALA A 15 3.557 -4.800 2.624 1.00 0.00 C ATOM 130 C ALA A 15 4.502 -5.208 1.449 1.00 0.00 C ATOM 131 O ALA A 15 5.712 -5.285 1.688 1.00 0.00 O ATOM 132 CB ALA A 15 3.090 -6.043 3.398 1.00 0.00 C ATOM 0 H ALA A 15 1.464 -4.546 2.485 1.00 0.00 H new ATOM 0 HA ALA A 15 4.191 -4.127 3.202 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.955 -6.644 3.678 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.557 -5.733 4.297 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.426 -6.635 2.769 1.00 0.00 H new ATOM 133 N LYS A 16 3.973 -5.418 0.215 1.00 0.00 N ATOM 134 CA LYS A 16 4.766 -5.553 -1.044 1.00 0.00 C ATOM 135 C LYS A 16 5.406 -4.175 -1.472 1.00 0.00 C ATOM 136 O LYS A 16 6.636 -4.109 -1.559 1.00 0.00 O ATOM 137 CB LYS A 16 3.827 -6.267 -2.079 1.00 0.00 C ATOM 138 CG LYS A 16 4.339 -6.613 -3.505 1.00 0.00 C ATOM 139 CD LYS A 16 5.247 -7.852 -3.691 1.00 0.00 C ATOM 140 CE LYS A 16 4.552 -9.226 -3.780 1.00 0.00 C ATOM 141 NZ LYS A 16 5.545 -10.294 -3.978 1.00 0.00 N ATOM 0 H LYS A 16 2.968 -5.500 0.061 1.00 0.00 H new ATOM 0 HA LYS A 16 5.654 -6.176 -0.936 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.495 -7.199 -1.622 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.944 -5.639 -2.198 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.467 -6.744 -4.146 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.883 -5.746 -3.880 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.832 -7.709 -4.600 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.952 -7.883 -2.860 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.985 -9.413 -2.868 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.839 -9.227 -4.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.060 -11.212 -4.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.068 -10.122 -4.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.209 -10.303 -3.178 1.00 0.00 H new ATOM 142 N LEU A 17 4.586 -3.111 -1.666 1.00 0.00 N ATOM 143 CA LEU A 17 5.005 -1.767 -2.104 1.00 0.00 C ATOM 144 C LEU A 17 5.826 -0.923 -1.072 1.00 0.00 C ATOM 145 O LEU A 17 6.604 -0.109 -1.578 1.00 0.00 O ATOM 146 CB LEU A 17 3.803 -0.972 -2.706 1.00 0.00 C ATOM 147 CG LEU A 17 3.116 -1.402 -4.067 1.00 0.00 C ATOM 148 CD1 LEU A 17 2.186 -2.646 -3.976 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.320 -0.240 -4.717 1.00 0.00 C ATOM 0 H LEU A 17 3.579 -3.174 -1.515 1.00 0.00 H new ATOM 0 HA LEU A 17 5.735 -1.955 -2.891 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.020 -0.961 -1.947 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.138 0.057 -2.833 1.00 0.00 H new ATOM 0 HG LEU A 17 3.965 -1.679 -4.692 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.765 -2.858 -4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.761 -3.506 -3.634 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.379 -2.446 -3.271 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.868 -0.584 -5.647 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.538 0.092 -4.034 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.994 0.590 -4.927 1.00 0.00 H new ATOM 150 N LEU A 18 5.704 -1.063 0.285 1.00 0.00 N ATOM 151 CA LEU A 18 6.503 -0.247 1.265 1.00 0.00 C ATOM 152 C LEU A 18 8.060 -0.393 1.207 1.00 0.00 C ATOM 153 O LEU A 18 8.726 0.639 1.343 1.00 0.00 O ATOM 154 CB LEU A 18 5.974 -0.412 2.732 1.00 0.00 C ATOM 155 CG LEU A 18 4.617 0.298 3.109 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.929 -0.384 4.314 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.713 1.829 3.350 1.00 0.00 C ATOM 0 H LEU A 18 5.066 -1.727 0.725 1.00 0.00 H new ATOM 0 HA LEU A 18 6.328 0.774 0.924 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.860 -1.478 2.929 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.744 -0.043 3.409 1.00 0.00 H new ATOM 0 HG LEU A 18 4.004 0.176 2.216 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.998 0.134 4.543 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.715 -1.424 4.070 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.589 -0.343 5.181 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.727 2.220 3.603 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.403 2.026 4.171 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.076 2.318 2.446 1.00 0.00 H new ATOM 158 N ARG A 19 8.615 -1.611 0.982 1.00 0.00 N ATOM 159 CA ARG A 19 10.076 -1.827 0.691 1.00 0.00 C ATOM 160 C ARG A 19 10.584 -1.187 -0.651 1.00 0.00 C ATOM 161 O ARG A 19 11.690 -0.635 -0.625 1.00 0.00 O ATOM 162 CB ARG A 19 10.468 -3.336 0.775 1.00 0.00 C ATOM 163 CG ARG A 19 10.533 -3.963 2.194 1.00 0.00 C ATOM 164 CD ARG A 19 10.909 -5.449 2.205 1.00 0.00 C ATOM 165 NE ARG A 19 10.942 -5.962 3.599 1.00 0.00 N ATOM 166 CZ ARG A 19 11.165 -7.248 3.977 1.00 0.00 C ATOM 167 NH1 ARG A 19 11.394 -8.286 3.160 1.00 0.00 N ATOM 168 NH2 ARG A 19 11.155 -7.498 5.274 1.00 0.00 N ATOM 0 H ARG A 19 8.074 -2.475 0.995 1.00 0.00 H new ATOM 0 HA ARG A 19 10.593 -1.285 1.483 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.752 -3.907 0.184 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.443 -3.461 0.303 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.259 -3.411 2.790 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.564 -3.841 2.678 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.188 -6.018 1.618 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.883 -5.588 1.736 1.00 0.00 H new ATOM 0 HE ARG A 19 10.782 -5.284 4.344 1.00 0.00 H new ATOM 0 HH11 ARG A 19 11.412 -8.146 2.150 1.00 0.00 H new ATOM 0 HH12 ARG A 19 11.550 -9.216 3.549 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.985 -6.742 5.938 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.317 -8.447 5.612 1.00 0.00 H new ATOM 169 N LEU A 20 9.802 -1.229 -1.763 1.00 0.00 N ATOM 170 CA LEU A 20 10.084 -0.460 -3.017 1.00 0.00 C ATOM 171 C LEU A 20 9.966 1.097 -2.889 1.00 0.00 C ATOM 172 O LEU A 20 10.912 1.784 -3.287 1.00 0.00 O ATOM 173 CB LEU A 20 9.220 -1.018 -4.216 1.00 0.00 C ATOM 174 CG LEU A 20 9.747 -2.281 -4.986 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.584 -3.067 -5.640 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.822 -1.946 -6.059 1.00 0.00 C ATOM 0 H LEU A 20 8.956 -1.796 -1.820 1.00 0.00 H new ATOM 0 HA LEU A 20 11.141 -0.626 -3.226 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.228 -1.253 -3.830 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.098 -0.213 -4.941 1.00 0.00 H new ATOM 0 HG LEU A 20 10.227 -2.903 -4.231 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.982 -3.935 -6.165 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.889 -3.397 -4.868 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.062 -2.423 -6.347 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.142 -2.864 -6.552 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.399 -1.265 -6.798 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.680 -1.474 -5.580 1.00 0.00 H new ATOM 177 N HIS A 21 8.818 1.614 -2.385 1.00 0.00 N ATOM 178 CA HIS A 21 8.450 3.047 -2.418 1.00 0.00 C ATOM 179 C HIS A 21 7.757 3.292 -1.055 1.00 0.00 C ATOM 180 O HIS A 21 6.644 2.800 -0.824 1.00 0.00 O ATOM 181 CB HIS A 21 7.514 3.329 -3.633 1.00 0.00 C ATOM 182 CG HIS A 21 8.229 3.462 -4.971 1.00 0.00 C ATOM 183 ND1 HIS A 21 8.870 4.611 -5.403 1.00 0.00 N ATOM 184 CD2 HIS A 21 8.298 2.464 -5.957 1.00 0.00 C ATOM 185 CE1 HIS A 21 9.286 4.197 -6.642 1.00 0.00 C ATOM 186 NE2 HIS A 21 8.994 2.925 -7.061 1.00 0.00 N ATOM 0 H HIS A 21 8.110 1.033 -1.936 1.00 0.00 H new ATOM 0 HA HIS A 21 9.300 3.716 -2.549 1.00 0.00 H new ATOM 0 HB2 HIS A 21 6.783 2.523 -3.706 1.00 0.00 H new ATOM 0 HB3 HIS A 21 6.959 4.247 -3.441 1.00 0.00 H new ATOM 0 HD2 HIS A 21 7.869 1.477 -5.867 1.00 0.00 H new ATOM 0 HE1 HIS A 21 9.839 4.868 -7.283 1.00 0.00 H new ATOM 0 HE2 HIS A 21 9.224 2.453 -7.936 1.00 0.00 H new ATOM 187 N ALA A 22 8.463 4.005 -0.154 1.00 0.00 N ATOM 188 CA ALA A 22 7.984 4.295 1.227 1.00 0.00 C ATOM 189 C ALA A 22 6.925 5.429 1.375 1.00 0.00 C ATOM 190 O ALA A 22 5.974 5.208 2.134 1.00 0.00 O ATOM 191 CB ALA A 22 9.213 4.499 2.128 1.00 0.00 C ATOM 0 H ALA A 22 9.382 4.399 -0.356 1.00 0.00 H new ATOM 0 HA ALA A 22 7.408 3.427 1.548 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.887 4.713 3.146 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.821 3.594 2.125 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.804 5.335 1.753 1.00 0.00 H new ATOM 192 N GLY A 23 7.081 6.586 0.692 1.00 0.00 N ATOM 193 CA GLY A 23 6.126 7.707 0.774 1.00 0.00 C ATOM 194 C GLY A 23 6.579 8.863 -0.118 1.00 0.00 C ATOM 195 O GLY A 23 7.302 9.755 0.322 1.00 0.00 O ATOM 0 H GLY A 23 7.871 6.765 0.072 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.135 7.371 0.469 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.043 8.047 1.806 1.00 0.00 H new HETATM 196 N NH2 A 24 6.170 8.878 -1.378 1.00 0.00 N TER 197 NH2 A 24