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 0:sc= 0.764 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 180:sc= -0.865 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 -10.233 -1.258 0.599 1.00 0.00 C HETATM 2 O ACE A 0 -11.204 -1.133 1.352 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.358 -2.097 -0.669 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.156 -1.473 -1.540 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.640 -2.917 -0.635 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.368 -2.502 -0.739 1.00 0.00 H new ATOM 4 N TYR A 1 -9.008 -0.746 0.821 1.00 0.00 N ATOM 5 CA TYR A 1 -8.563 -0.185 2.128 1.00 0.00 C ATOM 6 C TYR A 1 -7.866 1.179 1.905 1.00 0.00 C ATOM 7 O TYR A 1 -6.679 1.209 1.545 1.00 0.00 O ATOM 8 CB TYR A 1 -7.664 -1.222 2.855 1.00 0.00 C ATOM 9 CG TYR A 1 -6.294 -1.613 2.231 1.00 0.00 C ATOM 10 CD1 TYR A 1 -6.226 -2.550 1.210 1.00 0.00 C ATOM 11 CD2 TYR A 1 -5.115 -1.084 2.734 1.00 0.00 C ATOM 12 CE1 TYR A 1 -5.017 -3.145 0.904 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.913 -1.685 2.430 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.867 -2.736 1.540 1.00 0.00 C ATOM 15 OH TYR A 1 -2.678 -3.348 1.257 1.00 0.00 O ATOM 0 H TYR A 1 -8.288 -0.706 0.099 1.00 0.00 H new ATOM 0 HA TYR A 1 -9.419 0.006 2.776 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.470 -0.841 3.858 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.245 -2.137 2.968 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -7.115 -2.813 0.656 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.139 -0.205 3.361 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.974 -3.932 0.165 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.003 -1.331 2.891 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.822 -4.049 0.588 1.00 0.00 H new ATOM 16 N THR A 2 -8.583 2.315 2.087 1.00 0.00 N ATOM 17 CA THR A 2 -8.076 3.660 1.683 1.00 0.00 C ATOM 18 C THR A 2 -7.005 4.128 2.717 1.00 0.00 C ATOM 19 O THR A 2 -7.261 4.171 3.925 1.00 0.00 O ATOM 20 CB THR A 2 -9.211 4.720 1.534 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.435 4.134 1.099 1.00 0.00 O ATOM 22 CG2 THR A 2 -8.928 5.887 0.571 1.00 0.00 C ATOM 0 H THR A 2 -9.511 2.332 2.509 1.00 0.00 H new ATOM 0 HA THR A 2 -7.627 3.567 0.694 1.00 0.00 H new ATOM 0 HB THR A 2 -9.274 5.122 2.545 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.121 4.830 1.020 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.787 6.558 0.550 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.049 6.434 0.911 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.748 5.497 -0.431 1.00 0.00 H new ATOM 23 N VAL A 3 -5.856 4.473 2.145 1.00 0.00 N ATOM 24 CA VAL A 3 -4.668 5.017 2.888 1.00 0.00 C ATOM 25 C VAL A 3 -4.193 6.214 1.948 1.00 0.00 C ATOM 26 O VAL A 3 -3.685 5.851 0.880 1.00 0.00 O ATOM 27 CB VAL A 3 -3.492 4.019 3.251 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.370 4.616 4.160 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.889 2.632 3.840 1.00 0.00 C ATOM 0 H VAL A 3 -5.697 4.391 1.141 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.963 5.302 3.898 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.108 3.851 2.245 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.613 3.855 4.351 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.910 5.468 3.659 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.803 4.942 5.106 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.989 2.051 4.042 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.444 2.776 4.767 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.512 2.097 3.123 1.00 0.00 H new ATOM 30 N PRO A 4 -4.282 7.574 2.215 1.00 0.00 N ATOM 31 CA PRO A 4 -3.722 8.647 1.325 1.00 0.00 C ATOM 32 C PRO A 4 -4.065 8.577 -0.198 1.00 0.00 C ATOM 33 O PRO A 4 -3.145 8.690 -1.013 1.00 0.00 O ATOM 34 CB PRO A 4 -4.060 9.967 2.045 1.00 0.00 C ATOM 35 CG PRO A 4 -5.154 9.614 3.048 1.00 0.00 C ATOM 36 CD PRO A 4 -4.861 8.169 3.430 1.00 0.00 C ATOM 0 HA PRO A 4 -2.646 8.518 1.212 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.183 10.376 2.548 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.404 10.723 1.339 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.123 10.270 3.918 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.146 9.716 2.607 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.166 8.114 4.268 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.769 7.647 3.733 1.00 0.00 H new ATOM 37 N SER A 5 -5.356 8.344 -0.567 1.00 0.00 N ATOM 38 CA SER A 5 -5.822 7.943 -1.943 1.00 0.00 C ATOM 39 C SER A 5 -5.151 6.628 -2.505 1.00 0.00 C ATOM 40 O SER A 5 -4.555 6.608 -3.591 1.00 0.00 O ATOM 41 CB SER A 5 -5.886 9.135 -2.914 1.00 0.00 C ATOM 42 OG SER A 5 -6.395 8.726 -4.176 1.00 0.00 O ATOM 0 H SER A 5 -6.127 8.430 0.095 1.00 0.00 H new ATOM 0 HA SER A 5 -6.860 7.631 -1.832 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.520 9.917 -2.497 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.891 9.563 -3.039 1.00 0.00 H new ATOM 0 HG SER A 5 -6.430 9.497 -4.780 1.00 0.00 H new HETATM 43 C1 PYA A 6 -0.841 0.217 -7.507 1.00 0.00 C HETATM 44 C2 PYA A 6 -1.793 -0.726 -7.213 1.00 0.00 C HETATM 45 C3 PYA A 6 -2.630 -0.524 -6.138 1.00 0.00 C HETATM 46 N4 PYA A 6 -2.543 0.536 -5.390 1.00 0.00 N HETATM 47 C4A PYA A 6 -1.651 1.482 -5.610 1.00 0.00 C HETATM 48 C4B PYA A 6 -1.554 2.632 -4.794 1.00 0.00 C HETATM 49 N5 PYA A 6 -2.343 2.828 -3.763 1.00 0.00 N HETATM 50 C6 PYA A 6 -2.283 3.887 -2.995 1.00 0.00 C HETATM 51 C7 PYA A 6 -1.334 4.869 -3.233 1.00 0.00 C HETATM 52 C8 PYA A 6 -0.468 4.728 -4.288 1.00 0.00 C HETATM 53 C8A PYA A 6 -0.564 3.609 -5.095 1.00 0.00 C HETATM 54 C9 PYA A 6 0.288 3.437 -6.172 1.00 0.00 C HETATM 55 C10 PYA A 6 0.195 2.320 -6.970 1.00 0.00 C HETATM 56 C1A PYA A 6 -0.752 1.342 -6.709 1.00 0.00 C HETATM 57 CB PYA A 6 -3.216 3.969 -1.759 1.00 0.00 C HETATM 58 CA PYA A 6 -4.752 4.181 -2.022 1.00 0.00 C HETATM 59 N PYA A 6 -5.266 5.539 -1.703 1.00 0.00 N HETATM 60 C PYA A 6 -5.667 3.161 -1.322 1.00 0.00 C HETATM 61 O PYA A 6 -5.449 2.774 -0.169 1.00 0.00 O HETATM 0 HC2 PYA A 6 -1.886 -1.625 -7.823 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -2.867 4.786 -1.128 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.097 3.050 -1.186 1.00 0.00 H new HETATM 0 HA PYA A 6 -4.799 4.032 -3.101 1.00 0.00 H new HETATM 0 H9 PYA A 6 1.041 4.195 -6.390 1.00 0.00 H new HETATM 0 H8 PYA A 6 0.287 5.489 -4.488 1.00 0.00 H new HETATM 0 H7 PYA A 6 -1.276 5.746 -2.588 1.00 0.00 H new HETATM 0 H3 PYA A 6 -3.387 -1.274 -5.908 1.00 0.00 H new HETATM 0 H10 PYA A 6 0.873 2.203 -7.816 1.00 0.00 H new HETATM 0 H1 PYA A 6 -0.168 0.082 -8.354 1.00 0.00 H new ATOM 62 N THR A 7 -6.673 2.716 -2.107 1.00 0.00 N ATOM 63 CA THR A 7 -7.523 1.548 -1.792 1.00 0.00 C ATOM 64 C THR A 7 -6.862 0.394 -2.622 1.00 0.00 C ATOM 65 O THR A 7 -7.180 0.262 -3.809 1.00 0.00 O ATOM 66 CB THR A 7 -9.039 1.870 -2.032 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.797 0.794 -1.514 1.00 0.00 O ATOM 68 CG2 THR A 7 -9.588 2.142 -3.456 1.00 0.00 C ATOM 0 H THR A 7 -6.920 3.165 -2.989 1.00 0.00 H new ATOM 0 HA THR A 7 -7.558 1.245 -0.746 1.00 0.00 H new ATOM 0 HB THR A 7 -9.133 2.839 -1.542 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.751 0.971 -1.650 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.658 2.343 -3.401 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.078 3.005 -3.884 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.415 1.269 -4.086 1.00 0.00 H new ATOM 69 N PHE A 8 -5.903 -0.366 -2.023 1.00 0.00 N ATOM 70 CA PHE A 8 -4.983 -1.281 -2.775 1.00 0.00 C ATOM 71 C PHE A 8 -5.731 -2.600 -3.207 1.00 0.00 C ATOM 72 O PHE A 8 -6.421 -2.538 -4.230 1.00 0.00 O ATOM 73 CB PHE A 8 -3.592 -1.445 -2.062 1.00 0.00 C ATOM 74 CG PHE A 8 -2.791 -0.265 -1.465 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.153 0.243 -0.222 1.00 0.00 C ATOM 76 CD2 PHE A 8 -1.597 0.157 -2.040 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.309 1.099 0.456 1.00 0.00 C ATOM 78 CE2 PHE A 8 -0.776 1.046 -1.374 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.124 1.503 -0.122 1.00 0.00 C ATOM 0 H PHE A 8 -5.743 -0.366 -1.016 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.701 -0.821 -3.722 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.747 -2.153 -1.248 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -2.933 -1.928 -2.784 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.101 -0.034 0.216 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.310 -0.213 -3.013 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.577 1.453 1.441 1.00 0.00 H new ATOM 0 HE2 PHE A 8 0.140 1.383 -1.836 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.468 2.178 0.407 1.00 0.00 H new ATOM 80 N SER A 9 -5.628 -3.730 -2.462 1.00 0.00 N ATOM 81 CA SER A 9 -6.408 -4.971 -2.670 1.00 0.00 C ATOM 82 C SER A 9 -6.815 -5.356 -1.247 1.00 0.00 C ATOM 83 O SER A 9 -7.831 -4.798 -0.811 1.00 0.00 O ATOM 84 CB SER A 9 -5.702 -5.998 -3.597 1.00 0.00 C ATOM 85 OG SER A 9 -6.597 -7.056 -3.906 1.00 0.00 O ATOM 0 H SER A 9 -4.980 -3.802 -1.678 1.00 0.00 H new ATOM 0 HA SER A 9 -7.313 -4.876 -3.270 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.372 -5.509 -4.513 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.812 -6.393 -3.107 1.00 0.00 H new ATOM 0 HG SER A 9 -6.150 -7.702 -4.492 1.00 0.00 H new ATOM 86 N ARG A 10 -6.106 -6.257 -0.504 1.00 0.00 N ATOM 87 CA ARG A 10 -6.619 -6.801 0.782 1.00 0.00 C ATOM 88 C ARG A 10 -5.463 -6.820 1.830 1.00 0.00 C ATOM 89 O ARG A 10 -5.327 -5.803 2.522 1.00 0.00 O ATOM 90 CB ARG A 10 -7.646 -7.963 0.538 1.00 0.00 C ATOM 91 CG ARG A 10 -7.097 -9.369 0.281 1.00 0.00 C ATOM 92 CD ARG A 10 -8.165 -10.435 0.010 1.00 0.00 C ATOM 93 NE ARG A 10 -7.520 -11.751 -0.226 1.00 0.00 N ATOM 94 CZ ARG A 10 -8.102 -12.841 -0.789 1.00 0.00 C ATOM 95 NH1 ARG A 10 -9.367 -12.925 -1.229 1.00 0.00 N ATOM 96 NH2 ARG A 10 -7.353 -13.922 -0.916 1.00 0.00 N ATOM 0 H ARG A 10 -5.190 -6.615 -0.773 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.315 -6.178 1.344 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.303 -8.015 1.406 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.266 -7.686 -0.315 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.419 -9.329 -0.571 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.507 -9.677 1.144 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.847 -10.502 0.857 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.761 -10.152 -0.858 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.546 -11.846 0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.988 -12.119 -1.154 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.708 -13.795 -1.638 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.384 -13.911 -0.597 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.744 -14.767 -1.333 1.00 0.00 H new ATOM 97 N SER A 11 -4.624 -7.883 1.946 1.00 0.00 N ATOM 98 CA SER A 11 -3.368 -7.869 2.765 1.00 0.00 C ATOM 99 C SER A 11 -2.233 -8.633 2.015 1.00 0.00 C ATOM 100 O SER A 11 -1.905 -9.799 2.278 1.00 0.00 O ATOM 101 CB SER A 11 -3.633 -8.405 4.187 1.00 0.00 C ATOM 102 OG SER A 11 -2.448 -8.302 4.964 1.00 0.00 O ATOM 0 H SER A 11 -4.792 -8.774 1.479 1.00 0.00 H new ATOM 0 HA SER A 11 -3.026 -6.842 2.892 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.438 -7.839 4.656 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.960 -9.444 4.140 1.00 0.00 H new ATOM 0 HG SER A 11 -2.619 -8.641 5.867 1.00 0.00 H new ATOM 103 N ASP A 12 -1.667 -7.913 1.024 1.00 0.00 N ATOM 104 CA ASP A 12 -0.522 -8.324 0.152 1.00 0.00 C ATOM 105 C ASP A 12 0.185 -7.090 -0.488 1.00 0.00 C ATOM 106 O ASP A 12 1.398 -7.149 -0.709 1.00 0.00 O ATOM 107 CB ASP A 12 -0.930 -9.352 -0.952 1.00 0.00 C ATOM 108 CG ASP A 12 0.221 -10.175 -1.536 1.00 0.00 C ATOM 109 OD1 ASP A 12 1.044 -9.609 -2.289 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.304 -11.387 -1.244 1.00 0.00 O ATOM 0 H ASP A 12 -2.006 -6.980 0.790 1.00 0.00 H new ATOM 0 HA ASP A 12 0.185 -8.828 0.811 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.668 -10.036 -0.533 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.419 -8.814 -1.764 1.00 0.00 H new ATOM 111 N GLU A 13 -0.588 -6.032 -0.797 1.00 0.00 N ATOM 112 CA GLU A 13 -0.178 -4.871 -1.615 1.00 0.00 C ATOM 113 C GLU A 13 0.606 -3.821 -0.772 1.00 0.00 C ATOM 114 O GLU A 13 1.784 -3.659 -1.076 1.00 0.00 O ATOM 115 CB GLU A 13 -1.430 -4.281 -2.317 1.00 0.00 C ATOM 116 CG GLU A 13 -2.292 -5.077 -3.319 1.00 0.00 C ATOM 117 CD GLU A 13 -1.638 -5.307 -4.677 1.00 0.00 C ATOM 118 OE1 GLU A 13 -0.771 -6.201 -4.784 1.00 0.00 O ATOM 119 OE2 GLU A 13 -1.989 -4.595 -5.642 1.00 0.00 O ATOM 0 H GLU A 13 -1.552 -5.958 -0.472 1.00 0.00 H new ATOM 0 HA GLU A 13 0.520 -5.194 -2.387 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.102 -3.954 -1.524 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.096 -3.386 -2.841 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.536 -6.044 -2.880 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.233 -4.548 -3.469 1.00 0.00 H new ATOM 120 N LEU A 14 0.040 -3.156 0.280 1.00 0.00 N ATOM 121 CA LEU A 14 0.772 -2.225 1.207 1.00 0.00 C ATOM 122 C LEU A 14 2.152 -2.741 1.754 1.00 0.00 C ATOM 123 O LEU A 14 3.104 -1.953 1.773 1.00 0.00 O ATOM 124 CB LEU A 14 -0.256 -1.748 2.296 1.00 0.00 C ATOM 125 CG LEU A 14 0.131 -0.693 3.398 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.397 0.747 2.878 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.867 -0.640 4.582 1.00 0.00 C ATOM 0 H LEU A 14 -0.948 -3.250 0.514 1.00 0.00 H new ATOM 0 HA LEU A 14 1.123 -1.364 0.639 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.116 -1.345 1.762 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.596 -2.641 2.820 1.00 0.00 H new ATOM 0 HG LEU A 14 1.085 -1.079 3.757 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.655 1.394 3.716 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.221 0.730 2.165 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.499 1.128 2.388 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.537 0.108 5.303 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.857 -0.375 4.212 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.909 -1.616 5.066 1.00 0.00 H new ATOM 128 N ALA A 15 2.229 -4.030 2.140 1.00 0.00 N ATOM 129 CA ALA A 15 3.502 -4.738 2.441 1.00 0.00 C ATOM 130 C ALA A 15 4.471 -5.010 1.245 1.00 0.00 C ATOM 131 O ALA A 15 5.685 -4.954 1.462 1.00 0.00 O ATOM 132 CB ALA A 15 3.081 -6.039 3.150 1.00 0.00 C ATOM 0 H ALA A 15 1.405 -4.620 2.254 1.00 0.00 H new ATOM 0 HA ALA A 15 4.118 -4.081 3.055 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.969 -6.618 3.405 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.532 -5.796 4.060 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.444 -6.625 2.487 1.00 0.00 H new ATOM 133 N LYS A 16 3.946 -5.247 0.016 1.00 0.00 N ATOM 134 CA LYS A 16 4.713 -5.266 -1.268 1.00 0.00 C ATOM 135 C LYS A 16 5.252 -3.824 -1.645 1.00 0.00 C ATOM 136 O LYS A 16 6.473 -3.663 -1.734 1.00 0.00 O ATOM 137 CB LYS A 16 3.793 -6.024 -2.285 1.00 0.00 C ATOM 138 CG LYS A 16 4.333 -6.237 -3.716 1.00 0.00 C ATOM 139 CD LYS A 16 3.419 -7.077 -4.638 1.00 0.00 C ATOM 140 CE LYS A 16 3.926 -7.289 -6.080 1.00 0.00 C ATOM 141 NZ LYS A 16 4.942 -8.356 -6.207 1.00 0.00 N ATOM 0 H LYS A 16 2.953 -5.436 -0.119 1.00 0.00 H new ATOM 0 HA LYS A 16 5.656 -5.811 -1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.562 -7.002 -1.864 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.852 -5.478 -2.359 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.493 -5.262 -4.177 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.306 -6.723 -3.653 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.272 -8.054 -4.178 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.442 -6.596 -4.684 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.078 -7.530 -6.721 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.348 -6.354 -6.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.234 -8.440 -7.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.769 -8.120 -5.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.538 -9.260 -5.887 1.00 0.00 H new ATOM 142 N LEU A 17 4.355 -2.818 -1.790 1.00 0.00 N ATOM 143 CA LEU A 17 4.656 -1.417 -2.138 1.00 0.00 C ATOM 144 C LEU A 17 5.492 -0.610 -1.093 1.00 0.00 C ATOM 145 O LEU A 17 6.317 0.168 -1.582 1.00 0.00 O ATOM 146 CB LEU A 17 3.377 -0.639 -2.583 1.00 0.00 C ATOM 147 CG LEU A 17 2.586 -1.015 -3.901 1.00 0.00 C ATOM 148 CD1 LEU A 17 1.706 -2.293 -3.799 1.00 0.00 C ATOM 149 CD2 LEU A 17 1.700 0.153 -4.413 1.00 0.00 C ATOM 0 H LEU A 17 3.355 -2.974 -1.660 1.00 0.00 H new ATOM 0 HA LEU A 17 5.328 -1.506 -2.991 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.666 -0.705 -1.759 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.662 0.409 -2.675 1.00 0.00 H new ATOM 0 HG LEU A 17 3.384 -1.225 -4.614 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.205 -2.467 -4.751 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.335 -3.150 -3.558 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.960 -2.159 -3.016 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.179 -0.156 -5.319 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.971 0.419 -3.648 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.328 1.017 -4.632 1.00 0.00 H new ATOM 150 N LEU A 18 5.331 -0.748 0.260 1.00 0.00 N ATOM 151 CA LEU A 18 6.166 0.023 1.250 1.00 0.00 C ATOM 152 C LEU A 18 7.718 -0.174 1.192 1.00 0.00 C ATOM 153 O LEU A 18 8.427 0.787 1.507 1.00 0.00 O ATOM 154 CB LEU A 18 5.645 -0.154 2.718 1.00 0.00 C ATOM 155 CG LEU A 18 4.304 0.578 3.114 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.623 -0.098 4.324 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.425 2.106 3.369 1.00 0.00 C ATOM 0 H LEU A 18 4.646 -1.372 0.687 1.00 0.00 H new ATOM 0 HA LEU A 18 6.022 1.051 0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.511 -1.220 2.900 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.427 0.189 3.395 1.00 0.00 H new ATOM 0 HG LEU A 18 3.683 0.474 2.224 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.703 0.433 4.568 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.389 -1.134 4.078 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.295 -0.071 5.182 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.448 2.509 3.634 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.125 2.284 4.186 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.788 2.598 2.467 1.00 0.00 H new ATOM 158 N ARG A 19 8.218 -1.363 0.773 1.00 0.00 N ATOM 159 CA ARG A 19 9.667 -1.608 0.460 1.00 0.00 C ATOM 160 C ARG A 19 10.199 -0.827 -0.797 1.00 0.00 C ATOM 161 O ARG A 19 11.298 -0.273 -0.686 1.00 0.00 O ATOM 162 CB ARG A 19 9.978 -3.134 0.358 1.00 0.00 C ATOM 163 CG ARG A 19 9.989 -3.944 1.685 1.00 0.00 C ATOM 164 CD ARG A 19 10.300 -5.446 1.565 1.00 0.00 C ATOM 165 NE ARG A 19 9.138 -6.265 1.111 1.00 0.00 N ATOM 166 CZ ARG A 19 8.973 -7.602 1.288 1.00 0.00 C ATOM 167 NH1 ARG A 19 9.830 -8.429 1.905 1.00 0.00 N ATOM 168 NH2 ARG A 19 7.866 -8.136 0.809 1.00 0.00 N ATOM 0 H ARG A 19 7.634 -2.188 0.639 1.00 0.00 H new ATOM 0 HA ARG A 19 10.218 -1.198 1.307 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.243 -3.585 -0.308 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.952 -3.250 -0.117 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.723 -3.495 2.354 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.015 -3.833 2.161 1.00 0.00 H new ATOM 0 HD2 ARG A 19 11.125 -5.582 0.865 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.638 -5.816 2.533 1.00 0.00 H new ATOM 0 HE ARG A 19 8.393 -5.772 0.619 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.700 -8.065 2.293 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.612 -9.422 1.986 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.182 -7.549 0.332 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.694 -9.136 0.916 1.00 0.00 H new ATOM 169 N LEU A 20 9.447 -0.758 -1.931 1.00 0.00 N ATOM 170 CA LEU A 20 9.759 0.134 -3.091 1.00 0.00 C ATOM 171 C LEU A 20 9.565 1.664 -2.829 1.00 0.00 C ATOM 172 O LEU A 20 10.508 2.418 -3.086 1.00 0.00 O ATOM 173 CB LEU A 20 8.991 -0.345 -4.386 1.00 0.00 C ATOM 174 CG LEU A 20 9.627 -1.494 -5.246 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.545 -2.253 -6.055 1.00 0.00 C ATOM 176 CD2 LEU A 20 10.746 -1.000 -6.207 1.00 0.00 C ATOM 0 H LEU A 20 8.606 -1.319 -2.069 1.00 0.00 H new ATOM 0 HA LEU A 20 10.832 0.031 -3.252 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.996 -0.669 -4.082 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.859 0.521 -5.034 1.00 0.00 H new ATOM 0 HG LEU A 20 10.092 -2.171 -4.530 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.016 -3.043 -6.641 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.820 -2.692 -5.370 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.037 -1.559 -6.724 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.141 -1.845 -6.770 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.334 -0.265 -6.898 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.548 -0.543 -5.627 1.00 0.00 H new ATOM 177 N HIS A 21 8.361 2.092 -2.375 1.00 0.00 N ATOM 178 CA HIS A 21 7.940 3.511 -2.324 1.00 0.00 C ATOM 179 C HIS A 21 7.193 3.647 -0.976 1.00 0.00 C ATOM 180 O HIS A 21 6.091 3.104 -0.816 1.00 0.00 O ATOM 181 CB HIS A 21 7.035 3.836 -3.551 1.00 0.00 C ATOM 182 CG HIS A 21 7.771 4.020 -4.872 1.00 0.00 C ATOM 183 ND1 HIS A 21 8.413 5.185 -5.253 1.00 0.00 N ATOM 184 CD2 HIS A 21 7.834 3.066 -5.900 1.00 0.00 C ATOM 185 CE1 HIS A 21 8.815 4.829 -6.513 1.00 0.00 C ATOM 186 NE2 HIS A 21 8.522 3.577 -6.987 1.00 0.00 N ATOM 0 H HIS A 21 7.647 1.451 -2.030 1.00 0.00 H new ATOM 0 HA HIS A 21 8.770 4.216 -2.377 1.00 0.00 H new ATOM 0 HB2 HIS A 21 6.308 3.033 -3.668 1.00 0.00 H new ATOM 0 HB3 HIS A 21 6.474 4.746 -3.337 1.00 0.00 H new ATOM 0 HD2 HIS A 21 7.407 2.075 -5.850 1.00 0.00 H new ATOM 0 HE1 HIS A 21 9.359 5.530 -7.129 1.00 0.00 H new ATOM 0 HE2 HIS A 21 8.746 3.145 -7.884 1.00 0.00 H new ATOM 187 N ALA A 22 7.842 4.324 -0.006 1.00 0.00 N ATOM 188 CA ALA A 22 7.302 4.520 1.369 1.00 0.00 C ATOM 189 C ALA A 22 6.362 5.746 1.566 1.00 0.00 C ATOM 190 O ALA A 22 5.320 5.559 2.203 1.00 0.00 O ATOM 191 CB ALA A 22 8.478 4.485 2.358 1.00 0.00 C ATOM 0 H ALA A 22 8.756 4.753 -0.147 1.00 0.00 H new ATOM 0 HA ALA A 22 6.619 3.695 1.568 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.105 4.627 3.372 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.983 3.522 2.289 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.181 5.282 2.115 1.00 0.00 H new ATOM 192 N GLY A 23 6.709 6.952 1.049 1.00 0.00 N ATOM 193 CA GLY A 23 5.883 8.175 1.177 1.00 0.00 C ATOM 194 C GLY A 23 4.912 8.306 -0.001 1.00 0.00 C ATOM 195 O GLY A 23 3.773 7.845 0.066 1.00 0.00 O ATOM 0 H GLY A 23 7.574 7.102 0.530 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.324 8.145 2.112 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.529 9.052 1.220 1.00 0.00 H new HETATM 196 N NH2 A 24 5.331 8.928 -1.092 1.00 0.00 N TER 197 NH2 A 24