USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=7 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= -0.0282 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -16:sc= 0.72 USER MOD Single : A 7 THR OG1 : rot 88:sc= 1.18 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+ -121:sc= 0.731 (180deg=-0.472) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -8.818 -3.337 0.747 1.00 0.00 C HETATM 2 O ACE A 0 -8.519 -3.937 1.783 1.00 0.00 O HETATM 3 CH3 ACE A 0 -9.289 -4.081 -0.491 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.292 -3.747 -0.756 1.00 0.00 H new HETATM 0 H2 ACE A 0 -8.609 -3.878 -1.318 1.00 0.00 H new HETATM 0 H3 ACE A 0 -9.305 -5.152 -0.288 1.00 0.00 H new ATOM 4 N TYR A 1 -8.697 -2.017 0.540 1.00 0.00 N ATOM 5 CA TYR A 1 -7.881 -1.102 1.388 1.00 0.00 C ATOM 6 C TYR A 1 -8.563 0.301 1.442 1.00 0.00 C ATOM 7 O TYR A 1 -9.438 0.613 0.626 1.00 0.00 O ATOM 8 CB TYR A 1 -6.430 -0.966 0.751 1.00 0.00 C ATOM 9 CG TYR A 1 -5.219 -1.046 1.695 1.00 0.00 C ATOM 10 CD1 TYR A 1 -4.960 -0.066 2.647 1.00 0.00 C ATOM 11 CD2 TYR A 1 -4.330 -2.103 1.562 1.00 0.00 C ATOM 12 CE1 TYR A 1 -3.976 -0.276 3.594 1.00 0.00 C ATOM 13 CE2 TYR A 1 -3.330 -2.293 2.491 1.00 0.00 C ATOM 14 CZ TYR A 1 -3.181 -1.403 3.532 1.00 0.00 C ATOM 15 OH TYR A 1 -2.223 -1.626 4.485 1.00 0.00 O ATOM 0 H TYR A 1 -9.165 -1.538 -0.229 1.00 0.00 H new ATOM 0 HA TYR A 1 -7.803 -1.503 2.399 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.320 -1.748 -0.001 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.383 -0.011 0.227 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -5.525 0.854 2.646 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.422 -2.780 0.726 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.828 0.444 4.385 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.664 -3.139 2.403 1.00 0.00 H new ATOM 0 HH TYR A 1 -1.756 -2.465 4.290 1.00 0.00 H new ATOM 16 N THR A 2 -8.112 1.177 2.373 1.00 0.00 N ATOM 17 CA THR A 2 -8.354 2.624 2.334 1.00 0.00 C ATOM 18 C THR A 2 -7.138 3.252 3.067 1.00 0.00 C ATOM 19 O THR A 2 -6.886 2.947 4.243 1.00 0.00 O ATOM 20 CB THR A 2 -9.667 3.067 3.050 1.00 0.00 C ATOM 21 OG1 THR A 2 -10.036 2.187 4.108 1.00 0.00 O ATOM 22 CG2 THR A 2 -10.852 3.220 2.104 1.00 0.00 C ATOM 0 H THR A 2 -7.562 0.885 3.181 1.00 0.00 H new ATOM 0 HA THR A 2 -8.469 2.945 1.299 1.00 0.00 H new ATOM 0 HB THR A 2 -9.429 4.047 3.463 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.862 2.507 4.526 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.731 3.530 2.669 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.621 3.973 1.350 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.053 2.267 1.615 1.00 0.00 H new ATOM 23 N VAL A 3 -6.457 4.181 2.370 1.00 0.00 N ATOM 24 CA VAL A 3 -5.439 5.085 3.012 1.00 0.00 C ATOM 25 C VAL A 3 -5.601 6.464 2.236 1.00 0.00 C ATOM 26 O VAL A 3 -5.185 6.425 1.072 1.00 0.00 O ATOM 27 CB VAL A 3 -3.910 4.643 3.103 1.00 0.00 C ATOM 28 CG1 VAL A 3 -3.073 5.441 4.151 1.00 0.00 C ATOM 29 CG2 VAL A 3 -3.587 3.135 3.277 1.00 0.00 C ATOM 0 H VAL A 3 -6.580 4.338 1.370 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.664 5.099 4.078 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.610 4.899 2.087 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.045 5.078 4.149 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.084 6.500 3.895 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.504 5.303 5.142 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.507 2.997 3.322 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.038 2.770 4.200 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.989 2.577 2.431 1.00 0.00 H new ATOM 30 N PRO A 4 -6.120 7.662 2.722 1.00 0.00 N ATOM 31 CA PRO A 4 -6.122 8.962 1.963 1.00 0.00 C ATOM 32 C PRO A 4 -6.568 8.928 0.465 1.00 0.00 C ATOM 33 O PRO A 4 -5.798 9.376 -0.389 1.00 0.00 O ATOM 34 CB PRO A 4 -6.859 9.956 2.889 1.00 0.00 C ATOM 35 CG PRO A 4 -7.576 9.082 3.912 1.00 0.00 C ATOM 36 CD PRO A 4 -6.649 7.887 4.081 1.00 0.00 C ATOM 0 HA PRO A 4 -5.100 9.287 1.768 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.160 10.638 3.373 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.565 10.569 2.329 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.725 9.609 4.854 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.561 8.777 3.558 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.850 8.097 4.792 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.185 7.013 4.452 1.00 0.00 H new ATOM 37 N SER A 5 -7.755 8.340 0.153 1.00 0.00 N ATOM 38 CA SER A 5 -8.208 7.934 -1.222 1.00 0.00 C ATOM 39 C SER A 5 -7.208 7.014 -2.030 1.00 0.00 C ATOM 40 O SER A 5 -6.903 7.244 -3.209 1.00 0.00 O ATOM 41 CB SER A 5 -8.784 9.142 -1.993 1.00 0.00 C ATOM 42 OG SER A 5 -7.737 10.031 -2.353 1.00 0.00 O ATOM 0 H SER A 5 -8.450 8.126 0.868 1.00 0.00 H new ATOM 0 HA SER A 5 -9.036 7.240 -1.081 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.305 8.799 -2.887 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.518 9.661 -1.376 1.00 0.00 H new ATOM 0 HG SER A 5 -6.937 9.825 -1.825 1.00 0.00 H new HETATM 43 C1 PYA A 6 -1.524 1.847 -7.478 1.00 0.00 C HETATM 44 C2 PYA A 6 -2.488 0.884 -7.337 1.00 0.00 C HETATM 45 C3 PYA A 6 -3.396 0.990 -6.306 1.00 0.00 C HETATM 46 N4 PYA A 6 -3.366 1.978 -5.460 1.00 0.00 N HETATM 47 C4A PYA A 6 -2.463 2.938 -5.530 1.00 0.00 C HETATM 48 C4B PYA A 6 -2.427 4.014 -4.612 1.00 0.00 C HETATM 49 N5 PYA A 6 -3.270 4.114 -3.604 1.00 0.00 N HETATM 50 C6 PYA A 6 -3.299 5.141 -2.786 1.00 0.00 C HETATM 51 C7 PYA A 6 -2.371 6.164 -2.922 1.00 0.00 C HETATM 52 C8 PYA A 6 -1.430 6.100 -3.915 1.00 0.00 C HETATM 53 C8A PYA A 6 -1.441 5.028 -4.784 1.00 0.00 C HETATM 54 C9 PYA A 6 -0.518 4.947 -5.814 1.00 0.00 C HETATM 55 C10 PYA A 6 -0.543 3.895 -6.695 1.00 0.00 C HETATM 56 C1A PYA A 6 -1.494 2.897 -6.578 1.00 0.00 C HETATM 57 CB PYA A 6 -4.319 5.201 -1.602 1.00 0.00 C HETATM 58 CA PYA A 6 -5.837 4.897 -1.875 1.00 0.00 C HETATM 59 N PYA A 6 -6.743 5.946 -1.339 1.00 0.00 N HETATM 60 C PYA A 6 -6.359 3.539 -1.358 1.00 0.00 C HETATM 61 O PYA A 6 -5.914 3.021 -0.326 1.00 0.00 O HETATM 0 HC2 PYA A 6 -2.536 0.045 -8.031 1.00 0.00 H new HETATM 0 HB3 PYA A 6 -4.258 6.199 -1.168 1.00 0.00 H new HETATM 0 HB2 PYA A 6 -3.977 4.501 -0.840 1.00 0.00 H new HETATM 0 HA PYA A 6 -5.859 4.872 -2.964 1.00 0.00 H new HETATM 0 H9 PYA A 6 0.236 5.727 -5.926 1.00 0.00 H new HETATM 0 H8 PYA A 6 -0.682 6.886 -4.018 1.00 0.00 H new HETATM 0 H7 PYA A 6 -2.391 7.015 -2.241 1.00 0.00 H new HETATM 0 H3 PYA A 6 -4.163 0.223 -6.196 1.00 0.00 H new HETATM 0 H10 PYA A 6 0.195 3.845 -7.496 1.00 0.00 H new HETATM 0 H1 PYA A 6 -0.794 1.787 -8.285 1.00 0.00 H new ATOM 62 N THR A 7 -7.319 2.986 -2.138 1.00 0.00 N ATOM 63 CA THR A 7 -7.836 1.611 -1.984 1.00 0.00 C ATOM 64 C THR A 7 -6.987 0.722 -2.954 1.00 0.00 C ATOM 65 O THR A 7 -7.090 0.915 -4.171 1.00 0.00 O ATOM 66 CB THR A 7 -9.378 1.512 -2.233 1.00 0.00 C ATOM 67 OG1 THR A 7 -9.752 0.170 -1.955 1.00 0.00 O ATOM 68 CG2 THR A 7 -10.027 1.874 -3.594 1.00 0.00 C ATOM 0 H THR A 7 -7.761 3.494 -2.904 1.00 0.00 H new ATOM 0 HA THR A 7 -7.728 1.262 -0.957 1.00 0.00 H new ATOM 0 HB THR A 7 -9.751 2.309 -1.590 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.959 0.079 -1.001 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.106 1.729 -3.533 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.814 2.916 -3.833 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.618 1.232 -4.374 1.00 0.00 H new ATOM 69 N PHE A 8 -6.150 -0.181 -2.417 1.00 0.00 N ATOM 70 CA PHE A 8 -5.144 -0.968 -3.179 1.00 0.00 C ATOM 71 C PHE A 8 -5.819 -2.365 -3.444 1.00 0.00 C ATOM 72 O PHE A 8 -6.800 -2.393 -4.194 1.00 0.00 O ATOM 73 CB PHE A 8 -3.765 -0.942 -2.431 1.00 0.00 C ATOM 74 CG PHE A 8 -3.065 0.380 -2.064 1.00 0.00 C ATOM 75 CD1 PHE A 8 -3.484 1.082 -0.940 1.00 0.00 C ATOM 76 CD2 PHE A 8 -1.934 0.811 -2.747 1.00 0.00 C ATOM 77 CE1 PHE A 8 -2.772 2.176 -0.500 1.00 0.00 C ATOM 78 CE2 PHE A 8 -1.229 1.910 -2.302 1.00 0.00 C ATOM 79 CZ PHE A 8 -1.646 2.593 -1.179 1.00 0.00 C ATOM 0 H PHE A 8 -6.147 -0.395 -1.420 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.875 -0.562 -4.154 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.900 -1.496 -1.502 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.064 -1.511 -3.042 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -4.371 0.769 -0.410 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.606 0.283 -3.630 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.097 2.710 0.381 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.348 2.236 -2.835 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.092 3.453 -0.832 1.00 0.00 H new ATOM 80 N SER A 9 -5.331 -3.482 -2.840 1.00 0.00 N ATOM 81 CA SER A 9 -5.951 -4.825 -2.829 1.00 0.00 C ATOM 82 C SER A 9 -5.575 -5.460 -1.464 1.00 0.00 C ATOM 83 O SER A 9 -4.427 -5.410 -1.003 1.00 0.00 O ATOM 84 CB SER A 9 -5.446 -5.713 -3.972 1.00 0.00 C ATOM 85 OG SER A 9 -5.720 -5.115 -5.229 1.00 0.00 O ATOM 0 H SER A 9 -4.451 -3.464 -2.324 1.00 0.00 H new ATOM 0 HA SER A 9 -7.029 -4.737 -2.967 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.373 -5.875 -3.867 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.923 -6.691 -3.917 1.00 0.00 H new ATOM 0 HG SER A 9 -5.389 -5.695 -5.946 1.00 0.00 H new ATOM 86 N ARG A 10 -6.584 -6.110 -0.873 1.00 0.00 N ATOM 87 CA ARG A 10 -6.658 -6.591 0.506 1.00 0.00 C ATOM 88 C ARG A 10 -5.392 -7.112 1.246 1.00 0.00 C ATOM 89 O ARG A 10 -5.004 -8.284 1.192 1.00 0.00 O ATOM 90 CB ARG A 10 -7.863 -7.598 0.525 1.00 0.00 C ATOM 91 CG ARG A 10 -8.954 -7.382 1.603 1.00 0.00 C ATOM 92 CD ARG A 10 -8.702 -7.931 3.027 1.00 0.00 C ATOM 93 NE ARG A 10 -8.874 -9.411 3.138 1.00 0.00 N ATOM 94 CZ ARG A 10 -10.004 -10.074 3.503 1.00 0.00 C ATOM 95 NH1 ARG A 10 -11.176 -9.512 3.831 1.00 0.00 N ATOM 96 NH2 ARG A 10 -9.941 -11.392 3.535 1.00 0.00 N ATOM 0 H ARG A 10 -7.436 -6.329 -1.390 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.790 -5.706 1.129 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.344 -7.566 -0.453 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.460 -8.603 0.650 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.129 -6.309 1.687 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.878 -7.828 1.234 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -7.690 -7.667 3.335 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.384 -7.441 3.722 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.059 -9.984 2.917 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -11.276 -8.497 3.820 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.968 -10.099 4.092 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.072 -11.867 3.292 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.762 -11.935 3.803 1.00 0.00 H new ATOM 97 N SER A 11 -4.801 -6.133 1.957 1.00 0.00 N ATOM 98 CA SER A 11 -3.616 -6.274 2.882 1.00 0.00 C ATOM 99 C SER A 11 -2.422 -7.193 2.438 1.00 0.00 C ATOM 100 O SER A 11 -1.988 -8.134 3.117 1.00 0.00 O ATOM 101 CB SER A 11 -4.127 -6.548 4.314 1.00 0.00 C ATOM 102 OG SER A 11 -4.763 -7.817 4.361 1.00 0.00 O ATOM 0 H SER A 11 -5.137 -5.171 1.914 1.00 0.00 H new ATOM 0 HA SER A 11 -3.105 -5.312 2.837 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.296 -6.521 5.018 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.826 -5.769 4.616 1.00 0.00 H new ATOM 0 HG SER A 11 -5.084 -7.988 5.271 1.00 0.00 H new ATOM 103 N ASP A 12 -1.899 -6.824 1.256 1.00 0.00 N ATOM 104 CA ASP A 12 -0.625 -7.319 0.661 1.00 0.00 C ATOM 105 C ASP A 12 0.127 -6.163 -0.057 1.00 0.00 C ATOM 106 O ASP A 12 1.356 -6.131 0.027 1.00 0.00 O ATOM 107 CB ASP A 12 -0.864 -8.551 -0.256 1.00 0.00 C ATOM 108 CG ASP A 12 0.387 -9.375 -0.573 1.00 0.00 C ATOM 109 OD1 ASP A 12 1.005 -9.917 0.369 1.00 0.00 O ATOM 110 OD2 ASP A 12 0.754 -9.478 -1.763 1.00 0.00 O ATOM 0 H ASP A 12 -2.365 -6.144 0.656 1.00 0.00 H new ATOM 0 HA ASP A 12 0.022 -7.668 1.466 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.598 -9.202 0.219 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.302 -8.208 -1.193 1.00 0.00 H new ATOM 111 N GLU A 13 -0.602 -5.246 -0.726 1.00 0.00 N ATOM 112 CA GLU A 13 -0.061 -4.185 -1.612 1.00 0.00 C ATOM 113 C GLU A 13 0.706 -3.050 -0.857 1.00 0.00 C ATOM 114 O GLU A 13 1.864 -2.836 -1.222 1.00 0.00 O ATOM 115 CB GLU A 13 -1.224 -3.615 -2.482 1.00 0.00 C ATOM 116 CG GLU A 13 -1.979 -4.487 -3.507 1.00 0.00 C ATOM 117 CD GLU A 13 -1.179 -4.841 -4.759 1.00 0.00 C ATOM 118 OE1 GLU A 13 -0.923 -3.938 -5.584 1.00 0.00 O ATOM 119 OE2 GLU A 13 -0.805 -6.023 -4.920 1.00 0.00 O ATOM 0 H GLU A 13 -1.620 -5.220 -0.664 1.00 0.00 H new ATOM 0 HA GLU A 13 0.695 -4.644 -2.249 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.971 -3.223 -1.791 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.819 -2.764 -3.030 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.290 -5.410 -3.018 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.887 -3.965 -3.809 1.00 0.00 H new ATOM 120 N LEU A 14 0.139 -2.366 0.185 1.00 0.00 N ATOM 121 CA LEU A 14 0.866 -1.349 1.018 1.00 0.00 C ATOM 122 C LEU A 14 2.220 -1.855 1.635 1.00 0.00 C ATOM 123 O LEU A 14 3.220 -1.139 1.520 1.00 0.00 O ATOM 124 CB LEU A 14 -0.123 -0.725 2.068 1.00 0.00 C ATOM 125 CG LEU A 14 0.241 0.649 2.750 1.00 0.00 C ATOM 126 CD1 LEU A 14 0.033 1.894 1.840 1.00 0.00 C ATOM 127 CD2 LEU A 14 -0.503 0.868 4.089 1.00 0.00 C ATOM 0 H LEU A 14 -0.830 -2.502 0.471 1.00 0.00 H new ATOM 0 HA LEU A 14 1.198 -0.554 0.350 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.088 -0.601 1.576 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.263 -1.458 2.862 1.00 0.00 H new ATOM 0 HG LEU A 14 1.310 0.560 2.942 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.307 2.795 2.388 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.659 1.805 0.952 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.013 1.955 1.541 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.214 1.830 4.513 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.579 0.858 3.913 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.242 0.071 4.785 1.00 0.00 H new ATOM 128 N ALA A 15 2.240 -3.078 2.212 1.00 0.00 N ATOM 129 CA ALA A 15 3.481 -3.781 2.624 1.00 0.00 C ATOM 130 C ALA A 15 4.414 -4.342 1.515 1.00 0.00 C ATOM 131 O ALA A 15 5.619 -4.387 1.774 1.00 0.00 O ATOM 132 CB ALA A 15 3.020 -4.919 3.552 1.00 0.00 C ATOM 0 H ALA A 15 1.392 -3.610 2.407 1.00 0.00 H new ATOM 0 HA ALA A 15 4.121 -3.031 3.088 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.888 -5.482 3.896 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.497 -4.499 4.411 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.349 -5.583 3.008 1.00 0.00 H new ATOM 133 N LYS A 16 3.899 -4.724 0.319 1.00 0.00 N ATOM 134 CA LYS A 16 4.712 -5.057 -0.892 1.00 0.00 C ATOM 135 C LYS A 16 5.440 -3.791 -1.488 1.00 0.00 C ATOM 136 O LYS A 16 6.671 -3.823 -1.581 1.00 0.00 O ATOM 137 CB LYS A 16 3.765 -5.850 -1.854 1.00 0.00 C ATOM 138 CG LYS A 16 4.329 -6.462 -3.168 1.00 0.00 C ATOM 139 CD LYS A 16 5.055 -7.832 -3.086 1.00 0.00 C ATOM 140 CE LYS A 16 4.190 -9.115 -3.006 1.00 0.00 C ATOM 141 NZ LYS A 16 3.680 -9.374 -1.646 1.00 0.00 N ATOM 0 H LYS A 16 2.895 -4.812 0.160 1.00 0.00 H new ATOM 0 HA LYS A 16 5.563 -5.700 -0.665 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.327 -6.665 -1.278 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.950 -5.181 -2.131 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.501 -6.565 -3.870 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.024 -5.742 -3.599 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.701 -7.920 -3.960 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.704 -7.813 -2.211 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.349 -9.025 -3.694 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.782 -9.969 -3.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.015 -10.304 -1.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.025 -8.636 -0.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.640 -9.365 -1.658 1.00 0.00 H new ATOM 142 N LEU A 17 4.697 -2.700 -1.806 1.00 0.00 N ATOM 143 CA LEU A 17 5.213 -1.432 -2.356 1.00 0.00 C ATOM 144 C LEU A 17 6.111 -0.599 -1.385 1.00 0.00 C ATOM 145 O LEU A 17 7.152 -0.149 -1.876 1.00 0.00 O ATOM 146 CB LEU A 17 4.069 -0.595 -3.009 1.00 0.00 C ATOM 147 CG LEU A 17 3.338 -1.060 -4.331 1.00 0.00 C ATOM 148 CD1 LEU A 17 2.351 -2.253 -4.169 1.00 0.00 C ATOM 149 CD2 LEU A 17 2.584 0.110 -5.020 1.00 0.00 C ATOM 0 H LEU A 17 3.685 -2.685 -1.679 1.00 0.00 H new ATOM 0 HA LEU A 17 5.909 -1.719 -3.144 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.297 -0.473 -2.250 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.479 0.395 -3.209 1.00 0.00 H new ATOM 0 HG LEU A 17 4.161 -1.412 -4.953 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.905 -2.490 -5.135 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.890 -3.123 -3.795 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.565 -1.982 -3.464 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.096 -0.254 -5.924 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.833 0.510 -4.339 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.293 0.896 -5.281 1.00 0.00 H new ATOM 150 N LEU A 18 5.764 -0.387 -0.082 1.00 0.00 N ATOM 151 CA LEU A 18 6.626 0.369 0.878 1.00 0.00 C ATOM 152 C LEU A 18 7.963 -0.323 1.298 1.00 0.00 C ATOM 153 O LEU A 18 8.897 0.424 1.609 1.00 0.00 O ATOM 154 CB LEU A 18 5.735 0.878 2.070 1.00 0.00 C ATOM 155 CG LEU A 18 4.801 2.133 1.827 1.00 0.00 C ATOM 156 CD1 LEU A 18 3.505 1.873 1.016 1.00 0.00 C ATOM 157 CD2 LEU A 18 4.448 2.894 3.131 1.00 0.00 C ATOM 0 H LEU A 18 4.895 -0.728 0.328 1.00 0.00 H new ATOM 0 HA LEU A 18 7.024 1.233 0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.102 0.050 2.389 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.397 1.113 2.903 1.00 0.00 H new ATOM 0 HG LEU A 18 5.433 2.760 1.198 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.947 2.804 0.914 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.764 1.495 0.027 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.892 1.138 1.536 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.806 3.743 2.895 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.926 2.223 3.814 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.363 3.252 3.603 1.00 0.00 H new ATOM 158 N ARG A 19 8.078 -1.677 1.276 1.00 0.00 N ATOM 159 CA ARG A 19 9.390 -2.396 1.383 1.00 0.00 C ATOM 160 C ARG A 19 10.313 -2.280 0.121 1.00 0.00 C ATOM 161 O ARG A 19 11.526 -2.146 0.319 1.00 0.00 O ATOM 162 CB ARG A 19 9.217 -3.855 1.908 1.00 0.00 C ATOM 163 CG ARG A 19 8.553 -4.974 1.050 1.00 0.00 C ATOM 164 CD ARG A 19 9.481 -5.681 0.047 1.00 0.00 C ATOM 165 NE ARG A 19 8.742 -6.744 -0.686 1.00 0.00 N ATOM 166 CZ ARG A 19 8.796 -8.083 -0.449 1.00 0.00 C ATOM 167 NH1 ARG A 19 9.524 -8.687 0.500 1.00 0.00 N ATOM 168 NH2 ARG A 19 8.062 -8.858 -1.226 1.00 0.00 N ATOM 0 H ARG A 19 7.277 -2.302 1.185 1.00 0.00 H new ATOM 0 HA ARG A 19 9.951 -1.856 2.146 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.212 -4.212 2.173 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.645 -3.789 2.834 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.136 -5.724 1.723 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.718 -4.539 0.501 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.882 -4.955 -0.660 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.330 -6.117 0.573 1.00 0.00 H new ATOM 0 HE ARG A 19 8.132 -6.438 -1.444 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.107 -8.132 1.126 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.495 -9.702 0.596 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.490 -8.446 -1.963 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.067 -9.869 -1.089 1.00 0.00 H new ATOM 169 N LEU A 20 9.758 -2.306 -1.123 1.00 0.00 N ATOM 170 CA LEU A 20 10.509 -1.989 -2.378 1.00 0.00 C ATOM 171 C LEU A 20 10.917 -0.488 -2.547 1.00 0.00 C ATOM 172 O LEU A 20 12.103 -0.230 -2.773 1.00 0.00 O ATOM 173 CB LEU A 20 9.739 -2.545 -3.642 1.00 0.00 C ATOM 174 CG LEU A 20 9.927 -4.057 -4.022 1.00 0.00 C ATOM 175 CD1 LEU A 20 8.705 -4.597 -4.805 1.00 0.00 C ATOM 176 CD2 LEU A 20 11.230 -4.336 -4.825 1.00 0.00 C ATOM 0 H LEU A 20 8.780 -2.546 -1.287 1.00 0.00 H new ATOM 0 HA LEU A 20 11.463 -2.508 -2.288 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.674 -2.371 -3.486 1.00 0.00 H new ATOM 0 HB3 LEU A 20 10.037 -1.946 -4.503 1.00 0.00 H new ATOM 0 HG LEU A 20 10.014 -4.586 -3.073 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.866 -5.646 -5.053 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.809 -4.503 -4.191 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.578 -4.023 -5.723 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.296 -5.400 -5.054 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.214 -3.765 -5.754 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.094 -4.039 -4.231 1.00 0.00 H new ATOM 177 N HIS A 21 9.943 0.454 -2.474 1.00 0.00 N ATOM 178 CA HIS A 21 10.114 1.876 -2.848 1.00 0.00 C ATOM 179 C HIS A 21 9.289 2.648 -1.788 1.00 0.00 C ATOM 180 O HIS A 21 8.053 2.596 -1.801 1.00 0.00 O ATOM 181 CB HIS A 21 9.607 2.113 -4.303 1.00 0.00 C ATOM 182 CG HIS A 21 10.574 1.676 -5.396 1.00 0.00 C ATOM 183 ND1 HIS A 21 11.662 2.421 -5.823 1.00 0.00 N ATOM 184 CD2 HIS A 21 10.473 0.489 -6.140 1.00 0.00 C ATOM 185 CE1 HIS A 21 12.137 1.598 -6.809 1.00 0.00 C ATOM 186 NE2 HIS A 21 11.494 0.417 -7.072 1.00 0.00 N ATOM 0 H HIS A 21 9.001 0.240 -2.147 1.00 0.00 H new ATOM 0 HA HIS A 21 11.152 2.207 -2.852 1.00 0.00 H new ATOM 0 HB2 HIS A 21 8.666 1.580 -4.436 1.00 0.00 H new ATOM 0 HB3 HIS A 21 9.393 3.174 -4.430 1.00 0.00 H new ATOM 0 HD2 HIS A 21 9.708 -0.261 -6.004 1.00 0.00 H new ATOM 0 HE1 HIS A 21 13.013 1.878 -7.376 1.00 0.00 H new ATOM 0 HE2 HIS A 21 11.707 -0.307 -7.758 1.00 0.00 H new ATOM 187 N ALA A 22 10.003 3.304 -0.850 1.00 0.00 N ATOM 188 CA ALA A 22 9.388 4.053 0.281 1.00 0.00 C ATOM 189 C ALA A 22 8.814 5.463 -0.050 1.00 0.00 C ATOM 190 O ALA A 22 7.711 5.746 0.433 1.00 0.00 O ATOM 191 CB ALA A 22 10.388 4.069 1.447 1.00 0.00 C ATOM 0 H ALA A 22 11.023 3.333 -0.850 1.00 0.00 H new ATOM 0 HA ALA A 22 8.481 3.515 0.558 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.958 4.613 2.288 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.608 3.046 1.752 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.309 4.559 1.130 1.00 0.00 H new ATOM 192 N GLY A 23 9.525 6.315 -0.829 1.00 0.00 N ATOM 193 CA GLY A 23 9.049 7.659 -1.225 1.00 0.00 C ATOM 194 C GLY A 23 8.200 7.653 -2.501 1.00 0.00 C ATOM 195 O GLY A 23 7.892 6.628 -3.113 1.00 0.00 O ATOM 0 H GLY A 23 10.447 6.086 -1.200 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.463 8.084 -0.410 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.909 8.312 -1.373 1.00 0.00 H new HETATM 196 N NH2 A 24 7.798 8.835 -2.928 1.00 0.00 N TER 197 NH2 A 24