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= -0.0104 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 58:sc= 0.0849 USER MOD Single : A 7 THR OG1 : rot -61:sc= 0.117 USER MOD Single : A 9 SER OG : rot 111:sc= 0.774 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 -9.005 -2.624 2.161 1.00 0.00 C HETATM 2 O ACE A 0 -8.549 -3.047 3.228 1.00 0.00 O HETATM 3 CH3 ACE A 0 -9.756 -3.542 1.218 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.769 -3.166 1.074 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.241 -3.577 0.258 1.00 0.00 H new HETATM 0 H3 ACE A 0 -9.799 -4.545 1.643 1.00 0.00 H new ATOM 4 N TYR A 1 -8.850 -1.381 1.677 1.00 0.00 N ATOM 5 CA TYR A 1 -7.884 -0.384 2.223 1.00 0.00 C ATOM 6 C TYR A 1 -8.450 1.059 2.053 1.00 0.00 C ATOM 7 O TYR A 1 -9.354 1.289 1.237 1.00 0.00 O ATOM 8 CB TYR A 1 -6.492 -0.512 1.467 1.00 0.00 C ATOM 9 CG TYR A 1 -5.257 -0.458 2.379 1.00 0.00 C ATOM 10 CD1 TYR A 1 -4.796 0.739 2.920 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.608 -1.642 2.698 1.00 0.00 C ATOM 12 CE1 TYR A 1 -3.813 0.713 3.891 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.618 -1.657 3.657 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.249 -0.485 4.283 1.00 0.00 C ATOM 15 OH TYR A 1 -2.298 -0.501 5.269 1.00 0.00 O ATOM 0 H TYR A 1 -9.391 -1.026 0.889 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.734 -0.581 3.284 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.479 -1.452 0.916 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.419 0.289 0.732 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.203 1.681 2.583 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.880 -2.557 2.192 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.484 1.635 4.346 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.132 -2.585 3.918 1.00 0.00 H new ATOM 0 HH TYR A 1 -2.005 -1.423 5.426 1.00 0.00 H new ATOM 16 N THR A 2 -7.877 2.047 2.787 1.00 0.00 N ATOM 17 CA THR A 2 -8.049 3.481 2.519 1.00 0.00 C ATOM 18 C THR A 2 -6.772 4.172 3.065 1.00 0.00 C ATOM 19 O THR A 2 -6.440 4.043 4.252 1.00 0.00 O ATOM 20 CB THR A 2 -9.293 4.103 3.230 1.00 0.00 C ATOM 21 OG1 THR A 2 -9.598 3.450 4.459 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.546 4.123 2.361 1.00 0.00 C ATOM 0 H THR A 2 -7.277 1.858 3.590 1.00 0.00 H new ATOM 0 HA THR A 2 -8.204 3.624 1.450 1.00 0.00 H new ATOM 0 HB THR A 2 -9.000 5.134 3.429 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.381 3.873 4.869 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.369 4.568 2.920 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.357 4.711 1.463 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.809 3.104 2.078 1.00 0.00 H new ATOM 23 N VAL A 3 -6.146 4.978 2.188 1.00 0.00 N ATOM 24 CA VAL A 3 -5.075 5.950 2.598 1.00 0.00 C ATOM 25 C VAL A 3 -5.371 7.212 1.674 1.00 0.00 C ATOM 26 O VAL A 3 -5.069 7.047 0.484 1.00 0.00 O ATOM 27 CB VAL A 3 -3.544 5.525 2.564 1.00 0.00 C ATOM 28 CG1 VAL A 3 -2.597 6.479 3.359 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.190 4.064 2.955 1.00 0.00 C ATOM 0 H VAL A 3 -6.352 4.987 1.189 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.155 6.099 3.675 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.367 5.610 1.492 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.571 6.118 3.285 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.659 7.484 2.942 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.899 6.502 4.406 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.112 3.920 2.886 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.517 3.871 3.977 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.693 3.374 2.277 1.00 0.00 H new ATOM 30 N PRO A 4 -5.944 8.424 2.055 1.00 0.00 N ATOM 31 CA PRO A 4 -6.216 9.554 1.110 1.00 0.00 C ATOM 32 C PRO A 4 -7.225 9.133 -0.001 1.00 0.00 C ATOM 33 O PRO A 4 -8.394 8.859 0.295 1.00 0.00 O ATOM 34 CB PRO A 4 -6.705 10.699 2.020 1.00 0.00 C ATOM 35 CG PRO A 4 -7.164 10.027 3.311 1.00 0.00 C ATOM 36 CD PRO A 4 -6.213 8.847 3.446 1.00 0.00 C ATOM 0 HA PRO A 4 -5.341 9.869 0.542 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.906 11.415 2.213 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.521 11.250 1.553 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.092 10.702 4.164 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.203 9.702 3.249 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.294 9.135 3.958 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.662 8.040 4.026 1.00 0.00 H new ATOM 37 N SER A 5 -6.704 9.016 -1.239 1.00 0.00 N ATOM 38 CA SER A 5 -7.408 8.353 -2.373 1.00 0.00 C ATOM 39 C SER A 5 -6.641 7.063 -2.836 1.00 0.00 C ATOM 40 O SER A 5 -6.243 6.920 -4.001 1.00 0.00 O ATOM 41 CB SER A 5 -7.635 9.421 -3.459 1.00 0.00 C ATOM 42 OG SER A 5 -6.392 9.854 -3.995 1.00 0.00 O ATOM 0 H SER A 5 -5.783 9.376 -1.489 1.00 0.00 H new ATOM 0 HA SER A 5 -8.387 7.971 -2.085 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.259 9.013 -4.254 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.172 10.270 -3.036 1.00 0.00 H new ATOM 0 HG SER A 5 -5.907 9.084 -4.358 1.00 0.00 H new HETATM 43 C1 PYA A 6 -1.920 1.007 -7.560 1.00 0.00 C HETATM 44 C2 PYA A 6 -3.017 0.207 -7.370 1.00 0.00 C HETATM 45 C3 PYA A 6 -3.904 0.515 -6.362 1.00 0.00 C HETATM 46 N4 PYA A 6 -3.730 1.541 -5.580 1.00 0.00 N HETATM 47 C4A PYA A 6 -2.697 2.351 -5.703 1.00 0.00 C HETATM 48 C4B PYA A 6 -2.501 3.463 -4.852 1.00 0.00 C HETATM 49 N5 PYA A 6 -3.319 3.745 -3.858 1.00 0.00 N HETATM 50 C6 PYA A 6 -3.175 4.785 -3.072 1.00 0.00 C HETATM 51 C7 PYA A 6 -2.086 5.628 -3.230 1.00 0.00 C HETATM 52 C8 PYA A 6 -1.166 5.369 -4.215 1.00 0.00 C HETATM 53 C8A PYA A 6 -1.359 4.288 -5.051 1.00 0.00 C HETATM 54 C9 PYA A 6 -0.453 4.006 -6.060 1.00 0.00 C HETATM 55 C10 PYA A 6 -0.640 2.925 -6.887 1.00 0.00 C HETATM 56 C1A PYA A 6 -1.738 2.096 -6.730 1.00 0.00 C HETATM 57 CB PYA A 6 -4.135 5.012 -1.858 1.00 0.00 C HETATM 58 CA PYA A 6 -5.688 4.847 -2.070 1.00 0.00 C HETATM 59 N PYA A 6 -6.454 6.115 -1.881 1.00 0.00 N HETATM 60 C PYA A 6 -6.337 3.711 -1.267 1.00 0.00 C HETATM 61 O PYA A 6 -5.940 3.343 -0.156 1.00 0.00 O HETATM 0 HC2 PYA A 6 -3.185 -0.661 -8.008 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -3.959 6.021 -1.484 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.836 4.323 -1.069 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.754 4.561 -3.120 1.00 0.00 H new HETATM 0 H9 PYA A 6 0.417 4.648 -6.199 1.00 0.00 H new HETATM 0 H8 PYA A 6 -0.293 6.010 -4.336 1.00 0.00 H new HETATM 0 H7 PYA A 6 -1.961 6.491 -2.576 1.00 0.00 H new HETATM 0 H3 PYA A 6 -4.778 -0.120 -6.215 1.00 0.00 H new HETATM 0 H10 PYA A 6 0.084 2.718 -7.675 1.00 0.00 H new HETATM 0 H1 PYA A 6 -1.204 0.788 -8.352 1.00 0.00 H new ATOM 62 N THR A 7 -7.318 3.124 -1.972 1.00 0.00 N ATOM 63 CA THR A 7 -7.987 1.873 -1.620 1.00 0.00 C ATOM 64 C THR A 7 -7.245 0.803 -2.507 1.00 0.00 C ATOM 65 O THR A 7 -7.253 0.915 -3.741 1.00 0.00 O ATOM 66 CB THR A 7 -9.489 2.110 -1.965 1.00 0.00 C ATOM 67 OG1 THR A 7 -10.017 3.139 -1.133 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.419 0.916 -1.807 1.00 0.00 C ATOM 0 H THR A 7 -7.677 3.529 -2.837 1.00 0.00 H new ATOM 0 HA THR A 7 -7.952 1.540 -0.583 1.00 0.00 H new ATOM 0 HB THR A 7 -9.467 2.360 -3.026 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.948 2.868 -0.194 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.434 1.207 -2.077 1.00 0.00 H new ATOM 0 HG22 THR A 7 -10.088 0.108 -2.460 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.402 0.576 -0.772 1.00 0.00 H new ATOM 69 N PHE A 8 -6.630 -0.198 -1.860 1.00 0.00 N ATOM 70 CA PHE A 8 -5.682 -1.154 -2.485 1.00 0.00 C ATOM 71 C PHE A 8 -6.461 -2.496 -2.730 1.00 0.00 C ATOM 72 O PHE A 8 -7.492 -2.465 -3.411 1.00 0.00 O ATOM 73 CB PHE A 8 -4.405 -1.156 -1.574 1.00 0.00 C ATOM 74 CG PHE A 8 -3.474 0.070 -1.584 1.00 0.00 C ATOM 75 CD1 PHE A 8 -2.516 0.224 -2.577 1.00 0.00 C ATOM 76 CD2 PHE A 8 -3.533 0.995 -0.550 1.00 0.00 C ATOM 77 CE1 PHE A 8 -1.620 1.271 -2.517 1.00 0.00 C ATOM 78 CE2 PHE A 8 -2.629 2.031 -0.492 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.679 2.180 -1.482 1.00 0.00 C ATOM 0 H PHE A 8 -6.776 -0.376 -0.866 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.306 -0.906 -3.478 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.735 -1.309 -0.547 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.807 -2.025 -1.849 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.472 -0.477 -3.398 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.292 0.901 0.212 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.868 1.379 -3.285 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.663 2.730 0.331 1.00 0.00 H new ATOM 0 HZ PHE A 8 -0.984 3.006 -1.446 1.00 0.00 H new ATOM 80 N SER A 9 -5.960 -3.644 -2.212 1.00 0.00 N ATOM 81 CA SER A 9 -6.613 -4.970 -2.227 1.00 0.00 C ATOM 82 C SER A 9 -6.517 -5.450 -0.767 1.00 0.00 C ATOM 83 O SER A 9 -7.247 -4.863 0.042 1.00 0.00 O ATOM 84 CB SER A 9 -6.040 -5.807 -3.404 1.00 0.00 C ATOM 85 OG SER A 9 -6.393 -5.211 -4.644 1.00 0.00 O ATOM 0 H SER A 9 -5.050 -3.669 -1.753 1.00 0.00 H new ATOM 0 HA SER A 9 -7.674 -5.027 -2.471 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.955 -5.873 -3.319 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.426 -6.825 -3.358 1.00 0.00 H new ATOM 0 HG SER A 9 -5.591 -4.840 -5.069 1.00 0.00 H new ATOM 86 N ARG A 10 -5.721 -6.486 -0.382 1.00 0.00 N ATOM 87 CA ARG A 10 -5.792 -7.101 0.979 1.00 0.00 C ATOM 88 C ARG A 10 -4.352 -7.418 1.493 1.00 0.00 C ATOM 89 O ARG A 10 -3.893 -8.561 1.405 1.00 0.00 O ATOM 90 CB ARG A 10 -6.920 -8.185 1.035 1.00 0.00 C ATOM 91 CG ARG A 10 -6.637 -9.587 0.465 1.00 0.00 C ATOM 92 CD ARG A 10 -7.793 -10.604 0.495 1.00 0.00 C ATOM 93 NE ARG A 10 -8.786 -10.405 -0.601 1.00 0.00 N ATOM 94 CZ ARG A 10 -9.920 -11.125 -0.798 1.00 0.00 C ATOM 95 NH1 ARG A 10 -10.353 -12.145 -0.041 1.00 0.00 N ATOM 96 NH2 ARG A 10 -10.668 -10.790 -1.833 1.00 0.00 N ATOM 0 H ARG A 10 -5.024 -6.913 -0.992 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.144 -6.416 1.750 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.208 -8.306 2.079 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.787 -7.785 0.509 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.314 -9.472 -0.570 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.798 -10.013 1.015 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -7.383 -11.611 0.425 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.304 -10.534 1.455 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.594 -9.656 -1.266 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.812 -12.444 0.770 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.223 -12.622 -0.277 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.383 -10.022 -2.440 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.530 -11.300 -2.025 1.00 0.00 H new ATOM 97 N SER A 11 -3.651 -6.364 1.975 1.00 0.00 N ATOM 98 CA SER A 11 -2.194 -6.344 2.336 1.00 0.00 C ATOM 99 C SER A 11 -1.180 -7.421 1.791 1.00 0.00 C ATOM 100 O SER A 11 -0.364 -8.023 2.505 1.00 0.00 O ATOM 101 CB SER A 11 -2.129 -6.166 3.870 1.00 0.00 C ATOM 102 OG SER A 11 -2.754 -4.958 4.285 1.00 0.00 O ATOM 0 H SER A 11 -4.096 -5.460 2.134 1.00 0.00 H new ATOM 0 HA SER A 11 -1.787 -5.515 1.757 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.614 -7.013 4.356 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.088 -6.167 4.193 1.00 0.00 H new ATOM 0 HG SER A 11 -2.696 -4.878 5.260 1.00 0.00 H new ATOM 103 N ASP A 12 -1.251 -7.572 0.463 1.00 0.00 N ATOM 104 CA ASP A 12 -0.248 -8.268 -0.387 1.00 0.00 C ATOM 105 C ASP A 12 0.452 -7.225 -1.311 1.00 0.00 C ATOM 106 O ASP A 12 1.653 -7.368 -1.559 1.00 0.00 O ATOM 107 CB ASP A 12 -0.946 -9.428 -1.140 1.00 0.00 C ATOM 108 CG ASP A 12 0.007 -10.417 -1.812 1.00 0.00 C ATOM 109 OD1 ASP A 12 0.705 -10.023 -2.771 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.059 -11.590 -1.382 1.00 0.00 O ATOM 0 H ASP A 12 -2.032 -7.204 -0.079 1.00 0.00 H new ATOM 0 HA ASP A 12 0.544 -8.723 0.208 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.577 -9.972 -0.437 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.605 -9.006 -1.899 1.00 0.00 H new ATOM 111 N GLU A 13 -0.298 -6.208 -1.787 1.00 0.00 N ATOM 112 CA GLU A 13 0.189 -5.067 -2.593 1.00 0.00 C ATOM 113 C GLU A 13 0.832 -3.935 -1.725 1.00 0.00 C ATOM 114 O GLU A 13 2.044 -3.744 -1.854 1.00 0.00 O ATOM 115 CB GLU A 13 -0.931 -4.663 -3.603 1.00 0.00 C ATOM 116 CG GLU A 13 -2.262 -4.031 -3.126 1.00 0.00 C ATOM 117 CD GLU A 13 -3.163 -3.649 -4.293 1.00 0.00 C ATOM 118 OE1 GLU A 13 -3.695 -4.560 -4.964 1.00 0.00 O ATOM 119 OE2 GLU A 13 -3.341 -2.439 -4.546 1.00 0.00 O ATOM 0 H GLU A 13 -1.302 -6.157 -1.613 1.00 0.00 H new ATOM 0 HA GLU A 13 1.046 -5.351 -3.203 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.483 -3.963 -4.309 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.190 -5.561 -4.164 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.786 -4.734 -2.479 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.049 -3.145 -2.528 1.00 0.00 H new ATOM 120 N LEU A 14 0.080 -3.235 -0.828 1.00 0.00 N ATOM 121 CA LEU A 14 0.614 -2.165 0.081 1.00 0.00 C ATOM 122 C LEU A 14 1.887 -2.538 0.915 1.00 0.00 C ATOM 123 O LEU A 14 2.820 -1.728 0.931 1.00 0.00 O ATOM 124 CB LEU A 14 -0.594 -1.571 0.904 1.00 0.00 C ATOM 125 CG LEU A 14 -0.496 -0.440 1.996 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.054 -0.942 3.352 1.00 0.00 C ATOM 127 CD2 LEU A 14 0.181 0.882 1.565 1.00 0.00 C ATOM 0 H LEU A 14 -0.921 -3.395 -0.711 1.00 0.00 H new ATOM 0 HA LEU A 14 1.039 -1.374 -0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.305 -1.206 0.163 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.060 -2.422 1.401 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.543 -0.171 2.133 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.095 -0.112 4.058 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.601 -1.720 3.745 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.056 -1.348 3.211 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.186 1.578 2.404 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.206 0.681 1.253 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.372 1.320 0.734 1.00 0.00 H new ATOM 128 N ALA A 15 1.918 -3.733 1.543 1.00 0.00 N ATOM 129 CA ALA A 15 3.150 -4.311 2.148 1.00 0.00 C ATOM 130 C ALA A 15 4.324 -4.682 1.189 1.00 0.00 C ATOM 131 O ALA A 15 5.472 -4.618 1.639 1.00 0.00 O ATOM 132 CB ALA A 15 2.708 -5.544 2.948 1.00 0.00 C ATOM 0 H ALA A 15 1.095 -4.327 1.648 1.00 0.00 H new ATOM 0 HA ALA A 15 3.590 -3.519 2.754 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.578 -6.007 3.414 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.001 -5.242 3.720 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.231 -6.260 2.279 1.00 0.00 H new ATOM 133 N LYS A 16 4.045 -5.014 -0.098 1.00 0.00 N ATOM 134 CA LYS A 16 5.065 -5.144 -1.181 1.00 0.00 C ATOM 135 C LYS A 16 5.650 -3.742 -1.604 1.00 0.00 C ATOM 136 O LYS A 16 6.877 -3.606 -1.551 1.00 0.00 O ATOM 137 CB LYS A 16 4.412 -6.023 -2.288 1.00 0.00 C ATOM 138 CG LYS A 16 5.315 -6.490 -3.456 1.00 0.00 C ATOM 139 CD LYS A 16 4.566 -7.313 -4.532 1.00 0.00 C ATOM 140 CE LYS A 16 5.405 -7.788 -5.731 1.00 0.00 C ATOM 141 NZ LYS A 16 5.659 -6.742 -6.744 1.00 0.00 N ATOM 0 H LYS A 16 3.096 -5.202 -0.420 1.00 0.00 H new ATOM 0 HA LYS A 16 5.974 -5.656 -0.865 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.994 -6.909 -1.811 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.577 -5.465 -2.711 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.765 -5.616 -3.928 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.131 -7.091 -3.055 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.130 -8.188 -4.051 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.739 -6.711 -4.909 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.361 -8.164 -5.365 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.895 -8.625 -6.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.229 -7.139 -7.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.753 -6.398 -7.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.174 -5.952 -6.305 1.00 0.00 H new ATOM 142 N LEU A 17 4.804 -2.725 -1.928 1.00 0.00 N ATOM 143 CA LEU A 17 5.219 -1.339 -2.253 1.00 0.00 C ATOM 144 C LEU A 17 5.999 -0.565 -1.140 1.00 0.00 C ATOM 145 O LEU A 17 6.997 0.055 -1.524 1.00 0.00 O ATOM 146 CB LEU A 17 4.046 -0.497 -2.842 1.00 0.00 C ATOM 147 CG LEU A 17 3.437 -0.796 -4.266 1.00 0.00 C ATOM 148 CD1 LEU A 17 2.532 -2.056 -4.342 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.651 0.419 -4.831 1.00 0.00 C ATOM 0 H LEU A 17 3.793 -2.853 -1.970 1.00 0.00 H new ATOM 0 HA LEU A 17 5.969 -1.480 -3.031 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.224 -0.560 -2.129 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.379 0.541 -2.854 1.00 0.00 H new ATOM 0 HG LEU A 17 4.316 -0.997 -4.879 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.162 -2.177 -5.360 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.109 -2.936 -4.059 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.689 -1.940 -3.661 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.250 0.168 -5.813 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.832 0.668 -4.157 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.320 1.275 -4.921 1.00 0.00 H new ATOM 150 N LEU A 18 5.601 -0.572 0.166 1.00 0.00 N ATOM 151 CA LEU A 18 6.370 0.129 1.252 1.00 0.00 C ATOM 152 C LEU A 18 7.787 -0.441 1.570 1.00 0.00 C ATOM 153 O LEU A 18 8.682 0.376 1.815 1.00 0.00 O ATOM 154 CB LEU A 18 5.504 0.311 2.543 1.00 0.00 C ATOM 155 CG LEU A 18 4.356 1.397 2.492 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.204 1.083 3.470 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.832 2.862 2.679 1.00 0.00 C ATOM 0 H LEU A 18 4.761 -1.049 0.495 1.00 0.00 H new ATOM 0 HA LEU A 18 6.585 1.111 0.831 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.050 -0.650 2.784 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.172 0.564 3.366 1.00 0.00 H new ATOM 0 HG LEU A 18 3.984 1.327 1.470 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.442 1.859 3.396 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.765 0.118 3.217 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.590 1.050 4.489 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.974 3.533 2.629 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.317 2.966 3.649 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.539 3.118 1.890 1.00 0.00 H new ATOM 158 N ARG A 19 7.990 -1.781 1.535 1.00 0.00 N ATOM 159 CA ARG A 19 9.349 -2.423 1.579 1.00 0.00 C ATOM 160 C ARG A 19 10.254 -2.125 0.331 1.00 0.00 C ATOM 161 O ARG A 19 11.458 -1.953 0.547 1.00 0.00 O ATOM 162 CB ARG A 19 9.260 -3.959 1.835 1.00 0.00 C ATOM 163 CG ARG A 19 8.866 -4.403 3.270 1.00 0.00 C ATOM 164 CD ARG A 19 8.772 -5.923 3.451 1.00 0.00 C ATOM 165 NE ARG A 19 8.379 -6.252 4.845 1.00 0.00 N ATOM 166 CZ ARG A 19 8.424 -7.479 5.425 1.00 0.00 C ATOM 167 NH1 ARG A 19 8.831 -8.616 4.844 1.00 0.00 N ATOM 168 NH2 ARG A 19 8.028 -7.558 6.682 1.00 0.00 N ATOM 0 H ARG A 19 7.226 -2.454 1.476 1.00 0.00 H new ATOM 0 HA ARG A 19 9.843 -1.950 2.427 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.536 -4.379 1.137 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.227 -4.401 1.595 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.598 -4.008 3.975 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.905 -3.957 3.526 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.043 -6.335 2.753 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.732 -6.384 3.218 1.00 0.00 H new ATOM 0 HE ARG A 19 8.043 -5.482 5.423 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.146 -8.609 3.874 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.825 -9.489 5.372 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.708 -6.721 7.170 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.042 -8.456 7.166 1.00 0.00 H new ATOM 169 N LEU A 20 9.706 -2.039 -0.914 1.00 0.00 N ATOM 170 CA LEU A 20 10.444 -1.536 -2.117 1.00 0.00 C ATOM 171 C LEU A 20 10.781 -0.007 -2.091 1.00 0.00 C ATOM 172 O LEU A 20 11.954 0.333 -2.280 1.00 0.00 O ATOM 173 CB LEU A 20 9.703 -1.965 -3.444 1.00 0.00 C ATOM 174 CG LEU A 20 9.965 -3.405 -4.010 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.771 -3.900 -4.864 1.00 0.00 C ATOM 176 CD2 LEU A 20 11.280 -3.518 -4.832 1.00 0.00 C ATOM 0 H LEU A 20 8.745 -2.314 -1.115 1.00 0.00 H new ATOM 0 HA LEU A 20 11.421 -2.019 -2.090 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.631 -1.865 -3.274 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.971 -1.249 -4.221 1.00 0.00 H new ATOM 0 HG LEU A 20 10.077 -4.045 -3.135 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.984 -4.900 -5.241 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.871 -3.928 -4.250 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.617 -3.221 -5.703 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.397 -4.540 -5.192 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.238 -2.836 -5.681 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.128 -3.257 -4.199 1.00 0.00 H new ATOM 177 N HIS A 21 9.764 0.871 -1.900 1.00 0.00 N ATOM 178 CA HIS A 21 9.864 2.338 -2.079 1.00 0.00 C ATOM 179 C HIS A 21 8.964 2.922 -0.963 1.00 0.00 C ATOM 180 O HIS A 21 7.733 2.791 -1.024 1.00 0.00 O ATOM 181 CB HIS A 21 9.387 2.744 -3.508 1.00 0.00 C ATOM 182 CG HIS A 21 10.425 2.535 -4.603 1.00 0.00 C ATOM 183 ND1 HIS A 21 11.464 3.409 -4.873 1.00 0.00 N ATOM 184 CD2 HIS A 21 10.456 1.448 -5.493 1.00 0.00 C ATOM 185 CE1 HIS A 21 12.055 2.756 -5.922 1.00 0.00 C ATOM 186 NE2 HIS A 21 11.524 1.573 -6.365 1.00 0.00 N ATOM 0 H HIS A 21 8.833 0.570 -1.611 1.00 0.00 H new ATOM 0 HA HIS A 21 10.884 2.715 -2.000 1.00 0.00 H new ATOM 0 HB2 HIS A 21 8.495 2.170 -3.756 1.00 0.00 H new ATOM 0 HB3 HIS A 21 9.097 3.795 -3.496 1.00 0.00 H new ATOM 0 HD2 HIS A 21 9.748 0.632 -5.496 1.00 0.00 H new ATOM 0 HE1 HIS A 21 12.932 3.170 -6.396 1.00 0.00 H new ATOM 0 HE2 HIS A 21 11.829 0.960 -7.121 1.00 0.00 H new ATOM 187 N ALA A 22 9.606 3.515 0.061 1.00 0.00 N ATOM 188 CA ALA A 22 8.909 4.161 1.208 1.00 0.00 C ATOM 189 C ALA A 22 8.360 5.597 0.958 1.00 0.00 C ATOM 190 O ALA A 22 7.228 5.847 1.386 1.00 0.00 O ATOM 191 CB ALA A 22 9.823 4.067 2.439 1.00 0.00 C ATOM 0 H ALA A 22 10.623 3.564 0.124 1.00 0.00 H new ATOM 0 HA ALA A 22 7.986 3.606 1.376 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.333 4.534 3.293 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.023 3.020 2.664 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.763 4.580 2.235 1.00 0.00 H new ATOM 192 N GLY A 23 9.124 6.505 0.299 1.00 0.00 N ATOM 193 CA GLY A 23 8.684 7.882 -0.009 1.00 0.00 C ATOM 194 C GLY A 23 8.032 7.946 -1.391 1.00 0.00 C ATOM 195 O GLY A 23 8.699 8.187 -2.396 1.00 0.00 O ATOM 0 H GLY A 23 10.066 6.298 -0.033 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.977 8.221 0.748 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.538 8.558 0.027 1.00 0.00 H new HETATM 196 N NH2 A 24 6.728 7.732 -1.474 1.00 0.00 N TER 197 NH2 A 24