USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 227 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 164:sc= 0 (180deg=-0.215) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= -0.105 K(o=-0.1,f=-1.9) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 156:sc= 0.00935 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.465 4.917 -1.169 1.00 0.00 N ATOM 2 CA ALA A 1 -1.326 3.766 -1.412 1.00 0.00 C ATOM 3 C ALA A 1 -1.019 3.126 -2.762 1.00 0.00 C ATOM 4 O ALA A 1 -1.825 3.195 -3.690 1.00 0.00 O ATOM 5 CB ALA A 1 -2.789 4.177 -1.342 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.695 5.333 -0.244 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.530 4.614 -1.175 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.615 5.626 -1.915 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.130 3.027 -0.635 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.420 3.308 -1.525 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.006 4.581 -0.353 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.990 4.937 -2.097 1.00 0.00 H new ATOM 11 N ASP A 2 0.151 2.506 -2.864 1.00 0.00 N ATOM 12 CA ASP A 2 0.565 1.853 -4.101 1.00 0.00 C ATOM 13 C ASP A 2 -0.386 0.716 -4.460 1.00 0.00 C ATOM 14 O ASP A 2 -1.240 0.332 -3.661 1.00 0.00 O ATOM 15 CB ASP A 2 1.992 1.319 -3.969 1.00 0.00 C ATOM 16 CG ASP A 2 2.699 1.219 -5.306 1.00 0.00 C ATOM 17 OD1 ASP A 2 2.922 2.272 -5.939 1.00 0.00 O ATOM 18 OD2 ASP A 2 3.030 0.087 -5.719 1.00 0.00 O ATOM 0 H ASP A 2 0.830 2.442 -2.105 1.00 0.00 H new ATOM 0 HA ASP A 2 0.536 2.593 -4.901 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.562 1.972 -3.308 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.967 0.335 -3.500 1.00 0.00 H new ATOM 23 N ASP A 3 -0.233 0.182 -5.667 1.00 0.00 N ATOM 24 CA ASP A 3 -1.078 -0.912 -6.132 1.00 0.00 C ATOM 25 C ASP A 3 -0.353 -1.751 -7.179 1.00 0.00 C ATOM 26 O ASP A 3 -0.803 -1.863 -8.320 1.00 0.00 O ATOM 27 CB ASP A 3 -2.383 -0.365 -6.713 1.00 0.00 C ATOM 28 CG ASP A 3 -2.197 0.979 -7.389 1.00 0.00 C ATOM 29 OD1 ASP A 3 -2.159 2.002 -6.674 1.00 0.00 O ATOM 30 OD2 ASP A 3 -2.091 1.009 -8.633 1.00 0.00 O ATOM 0 H ASP A 3 0.468 0.489 -6.341 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.308 -1.549 -5.278 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.784 -1.078 -7.433 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.120 -0.269 -5.916 1.00 0.00 H new ATOM 35 N ARG A 4 0.772 -2.338 -6.784 1.00 0.00 N ATOM 36 CA ARG A 4 1.561 -3.165 -7.689 1.00 0.00 C ATOM 37 C ARG A 4 0.826 -4.460 -8.022 1.00 0.00 C ATOM 38 O ARG A 4 0.718 -4.843 -9.188 1.00 0.00 O ATOM 39 CB ARG A 4 2.922 -3.484 -7.067 1.00 0.00 C ATOM 40 CG ARG A 4 4.030 -3.672 -8.090 1.00 0.00 C ATOM 41 CD ARG A 4 4.097 -5.109 -8.583 1.00 0.00 C ATOM 42 NE ARG A 4 4.753 -5.212 -9.883 1.00 0.00 N ATOM 43 CZ ARG A 4 4.188 -4.831 -11.024 1.00 0.00 C ATOM 44 NH1 ARG A 4 2.964 -4.323 -11.024 1.00 0.00 N ATOM 45 NH2 ARG A 4 4.850 -4.956 -12.167 1.00 0.00 N ATOM 0 H ARG A 4 1.158 -2.256 -5.843 1.00 0.00 H new ATOM 0 HA ARG A 4 1.713 -2.606 -8.612 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.199 -2.678 -6.388 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.835 -4.390 -6.468 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.863 -3.004 -8.935 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.986 -3.393 -7.647 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.636 -5.717 -7.856 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.088 -5.516 -8.653 1.00 0.00 H new ATOM 0 HE ARG A 4 5.697 -5.598 -9.918 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.453 -4.224 -10.147 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.533 -4.031 -11.901 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.793 -5.345 -12.170 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.416 -4.663 -13.042 1.00 0.00 H new ATOM 59 N CYS A 5 0.322 -5.130 -6.992 1.00 0.00 N ATOM 60 CA CYS A 5 -0.402 -6.382 -7.173 1.00 0.00 C ATOM 61 C CYS A 5 -1.756 -6.137 -7.834 1.00 0.00 C ATOM 62 O CYS A 5 -2.142 -6.848 -8.762 1.00 0.00 O ATOM 63 CB CYS A 5 -0.599 -7.082 -5.827 1.00 0.00 C ATOM 64 SG CYS A 5 0.746 -8.226 -5.379 1.00 0.00 S ATOM 0 H CYS A 5 0.402 -4.826 -6.022 1.00 0.00 H new ATOM 0 HA CYS A 5 0.191 -7.024 -7.825 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.693 -6.326 -5.047 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.538 -7.634 -5.851 1.00 0.00 H new ATOM 69 N GLU A 6 -2.470 -5.126 -7.350 1.00 0.00 N ATOM 70 CA GLU A 6 -3.780 -4.788 -7.894 1.00 0.00 C ATOM 71 C GLU A 6 -3.706 -4.584 -9.404 1.00 0.00 C ATOM 72 O GLU A 6 -4.520 -5.122 -10.155 1.00 0.00 O ATOM 73 CB GLU A 6 -4.324 -3.524 -7.224 1.00 0.00 C ATOM 74 CG GLU A 6 -5.092 -3.798 -5.941 1.00 0.00 C ATOM 75 CD GLU A 6 -6.551 -4.125 -6.193 1.00 0.00 C ATOM 76 OE1 GLU A 6 -6.875 -4.570 -7.314 1.00 0.00 O ATOM 77 OE2 GLU A 6 -7.369 -3.937 -5.268 1.00 0.00 O ATOM 0 H GLU A 6 -2.164 -4.527 -6.583 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.455 -5.619 -7.690 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.493 -2.853 -7.004 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.977 -3.004 -7.925 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.624 -4.628 -5.412 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.026 -2.927 -5.289 1.00 0.00 H new ATOM 84 N ARG A 7 -2.724 -3.802 -9.842 1.00 0.00 N ATOM 85 CA ARG A 7 -2.544 -3.525 -11.262 1.00 0.00 C ATOM 86 C ARG A 7 -2.429 -4.822 -12.059 1.00 0.00 C ATOM 87 O ARG A 7 -3.071 -4.983 -13.096 1.00 0.00 O ATOM 88 CB ARG A 7 -1.297 -2.667 -11.482 1.00 0.00 C ATOM 89 CG ARG A 7 -1.599 -1.289 -12.048 1.00 0.00 C ATOM 90 CD ARG A 7 -1.257 -1.207 -13.528 1.00 0.00 C ATOM 91 NE ARG A 7 0.128 -0.801 -13.748 1.00 0.00 N ATOM 92 CZ ARG A 7 0.703 -0.770 -14.945 1.00 0.00 C ATOM 93 NH1 ARG A 7 0.016 -1.119 -16.024 1.00 0.00 N ATOM 94 NH2 ARG A 7 1.969 -0.388 -15.065 1.00 0.00 N ATOM 0 H ARG A 7 -2.041 -3.349 -9.234 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.419 -2.979 -11.614 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.772 -2.554 -10.534 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.622 -3.189 -12.160 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.655 -1.059 -11.904 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.031 -0.537 -11.500 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.429 -2.177 -13.994 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.925 -0.497 -14.016 1.00 0.00 H new ATOM 0 HE ARG A 7 0.684 -0.526 -12.938 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.957 -1.412 -15.936 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.460 -1.094 -16.942 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.501 -0.118 -14.238 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.410 -0.365 -15.985 1.00 0.00 H new ATOM 108 N MET A 8 -1.606 -5.741 -11.567 1.00 0.00 N ATOM 109 CA MET A 8 -1.407 -7.024 -12.232 1.00 0.00 C ATOM 110 C MET A 8 -2.679 -7.864 -12.183 1.00 0.00 C ATOM 111 O MET A 8 -2.882 -8.750 -13.014 1.00 0.00 O ATOM 112 CB MET A 8 -0.252 -7.787 -11.582 1.00 0.00 C ATOM 113 CG MET A 8 1.108 -7.150 -11.819 1.00 0.00 C ATOM 114 SD MET A 8 2.438 -8.363 -11.903 1.00 0.00 S ATOM 115 CE MET A 8 3.237 -7.885 -13.433 1.00 0.00 C ATOM 0 H MET A 8 -1.066 -5.622 -10.710 1.00 0.00 H new ATOM 0 HA MET A 8 -1.161 -6.829 -13.276 1.00 0.00 H new ATOM 0 HB2 MET A 8 -0.430 -7.854 -10.509 1.00 0.00 H new ATOM 0 HB3 MET A 8 -0.239 -8.807 -11.967 1.00 0.00 H new ATOM 0 HG2 MET A 8 1.081 -6.581 -12.748 1.00 0.00 H new ATOM 0 HG3 MET A 8 1.318 -6.442 -11.017 1.00 0.00 H new ATOM 0 HE1 MET A 8 4.226 -8.340 -13.485 1.00 0.00 H new ATOM 0 HE2 MET A 8 2.637 -8.224 -14.278 1.00 0.00 H new ATOM 0 HE3 MET A 8 3.334 -6.800 -13.469 1.00 0.00 H new ATOM 125 N CYS A 9 -3.532 -7.582 -11.204 1.00 0.00 N ATOM 126 CA CYS A 9 -4.784 -8.312 -11.046 1.00 0.00 C ATOM 127 C CYS A 9 -5.924 -7.601 -11.769 1.00 0.00 C ATOM 128 O CYS A 9 -7.097 -7.882 -11.526 1.00 0.00 O ATOM 129 CB CYS A 9 -5.125 -8.466 -9.562 1.00 0.00 C ATOM 130 SG CYS A 9 -3.914 -9.449 -8.620 1.00 0.00 S ATOM 0 H CYS A 9 -3.379 -6.853 -10.508 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.657 -9.300 -11.488 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.201 -7.476 -9.113 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.106 -8.933 -9.472 1.00 0.00 H new ATOM 135 N GLN A 10 -5.569 -6.680 -12.659 1.00 0.00 N ATOM 136 CA GLN A 10 -6.562 -5.928 -13.418 1.00 0.00 C ATOM 137 C GLN A 10 -7.495 -6.868 -14.174 1.00 0.00 C ATOM 138 O GLN A 10 -8.645 -6.527 -14.450 1.00 0.00 O ATOM 139 CB GLN A 10 -5.874 -4.976 -14.397 1.00 0.00 C ATOM 140 CG GLN A 10 -6.834 -4.286 -15.352 1.00 0.00 C ATOM 141 CD GLN A 10 -6.146 -3.263 -16.234 1.00 0.00 C ATOM 142 OE1 GLN A 10 -4.942 -3.345 -16.476 1.00 0.00 O ATOM 143 NE2 GLN A 10 -6.910 -2.292 -16.721 1.00 0.00 N ATOM 0 H GLN A 10 -4.602 -6.436 -12.872 1.00 0.00 H new ATOM 0 HA GLN A 10 -7.156 -5.345 -12.714 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.330 -4.219 -13.833 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.137 -5.533 -14.976 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.317 -5.035 -15.980 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -7.621 -3.795 -14.779 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.904 -2.263 -16.494 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.503 -1.575 -17.322 1.00 0.00 H new ATOM 152 N ARG A 11 -6.991 -8.052 -14.508 1.00 0.00 N ATOM 153 CA ARG A 11 -7.779 -9.040 -15.234 1.00 0.00 C ATOM 154 C ARG A 11 -9.047 -9.397 -14.465 1.00 0.00 C ATOM 155 O ARG A 11 -10.120 -9.546 -15.051 1.00 0.00 O ATOM 156 CB ARG A 11 -6.949 -10.301 -15.483 1.00 0.00 C ATOM 157 CG ARG A 11 -6.438 -10.955 -14.210 1.00 0.00 C ATOM 158 CD ARG A 11 -5.146 -11.719 -14.457 1.00 0.00 C ATOM 159 NE ARG A 11 -5.321 -12.790 -15.434 1.00 0.00 N ATOM 160 CZ ARG A 11 -4.311 -13.446 -15.994 1.00 0.00 C ATOM 161 NH1 ARG A 11 -3.061 -13.143 -15.675 1.00 0.00 N ATOM 162 NH2 ARG A 11 -4.551 -14.409 -16.875 1.00 0.00 N ATOM 0 H ARG A 11 -6.041 -8.350 -14.287 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.066 -8.606 -16.192 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.554 -11.021 -16.034 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.100 -10.047 -16.117 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.271 -10.192 -13.449 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.195 -11.635 -13.819 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.379 -11.029 -14.809 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.789 -12.140 -13.517 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.271 -13.048 -15.701 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.872 -12.404 -14.998 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.288 -13.649 -16.107 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.512 -14.646 -17.123 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.775 -14.912 -17.305 1.00 0.00 H new ATOM 176 N TYR A 12 -8.917 -9.532 -13.150 1.00 0.00 N ATOM 177 CA TYR A 12 -10.051 -9.874 -12.300 1.00 0.00 C ATOM 178 C TYR A 12 -10.732 -8.617 -11.769 1.00 0.00 C ATOM 179 O TYR A 12 -10.200 -7.930 -10.896 1.00 0.00 O ATOM 180 CB TYR A 12 -9.596 -10.753 -11.134 1.00 0.00 C ATOM 181 CG TYR A 12 -8.672 -11.876 -11.547 1.00 0.00 C ATOM 182 CD1 TYR A 12 -9.156 -12.984 -12.233 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.315 -11.831 -11.251 1.00 0.00 C ATOM 184 CE1 TYR A 12 -8.316 -14.013 -12.611 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.468 -12.855 -11.627 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.973 -13.944 -12.307 1.00 0.00 C ATOM 187 OH TYR A 12 -6.132 -14.966 -12.682 1.00 0.00 O ATOM 0 H TYR A 12 -8.037 -9.410 -12.649 1.00 0.00 H new ATOM 0 HA TYR A 12 -10.770 -10.428 -12.903 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.090 -10.130 -10.396 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.473 -11.177 -10.645 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -10.207 -13.041 -12.475 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -6.916 -10.981 -10.718 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.709 -14.867 -13.142 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.416 -12.804 -11.390 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.218 -14.761 -12.392 1.00 0.00 H new ATOM 197 N HIS A 13 -11.914 -8.322 -12.301 1.00 0.00 N ATOM 198 CA HIS A 13 -12.671 -7.148 -11.880 1.00 0.00 C ATOM 199 C HIS A 13 -13.687 -7.514 -10.803 1.00 0.00 C ATOM 200 O HIS A 13 -14.797 -6.982 -10.777 1.00 0.00 O ATOM 201 CB HIS A 13 -13.383 -6.518 -13.077 1.00 0.00 C ATOM 202 CG HIS A 13 -14.234 -7.483 -13.843 1.00 0.00 C ATOM 203 ND1 HIS A 13 -15.430 -7.976 -13.365 1.00 0.00 N ATOM 204 CD2 HIS A 13 -14.058 -8.045 -15.062 1.00 0.00 C ATOM 205 CE1 HIS A 13 -15.951 -8.801 -14.255 1.00 0.00 C ATOM 206 NE2 HIS A 13 -15.139 -8.860 -15.295 1.00 0.00 N ATOM 0 H HIS A 13 -12.368 -8.880 -13.024 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.970 -6.425 -11.462 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -14.006 -5.695 -12.727 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.638 -6.090 -13.748 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -15.847 -7.740 -12.465 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -13.223 -7.883 -15.727 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -16.883 -9.337 -14.150 1.00 0.00 H new ATOM 214 N ASP A 14 -13.301 -8.425 -9.916 1.00 0.00 N ATOM 215 CA ASP A 14 -14.178 -8.862 -8.837 1.00 0.00 C ATOM 216 C ASP A 14 -13.372 -9.216 -7.591 1.00 0.00 C ATOM 217 O ASP A 14 -12.376 -9.935 -7.668 1.00 0.00 O ATOM 218 CB ASP A 14 -15.008 -10.067 -9.282 1.00 0.00 C ATOM 219 CG ASP A 14 -16.262 -9.661 -10.031 1.00 0.00 C ATOM 220 OD1 ASP A 14 -16.987 -8.773 -9.536 1.00 0.00 O ATOM 221 OD2 ASP A 14 -16.519 -10.232 -11.112 1.00 0.00 O ATOM 0 H ASP A 14 -12.386 -8.875 -9.924 1.00 0.00 H new ATOM 0 HA ASP A 14 -14.849 -8.039 -8.592 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -14.399 -10.708 -9.919 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -15.285 -10.656 -8.408 1.00 0.00 H new ATOM 226 N ARG A 15 -13.810 -8.705 -6.444 1.00 0.00 N ATOM 227 CA ARG A 15 -13.128 -8.966 -5.182 1.00 0.00 C ATOM 228 C ARG A 15 -12.962 -10.466 -4.954 1.00 0.00 C ATOM 229 O ARG A 15 -12.030 -10.901 -4.277 1.00 0.00 O ATOM 230 CB ARG A 15 -13.905 -8.345 -4.020 1.00 0.00 C ATOM 231 CG ARG A 15 -15.140 -9.135 -3.622 1.00 0.00 C ATOM 232 CD ARG A 15 -15.864 -8.486 -2.453 1.00 0.00 C ATOM 233 NE ARG A 15 -14.949 -8.131 -1.372 1.00 0.00 N ATOM 234 CZ ARG A 15 -14.475 -9.007 -0.493 1.00 0.00 C ATOM 235 NH1 ARG A 15 -14.827 -10.283 -0.567 1.00 0.00 N ATOM 236 NH2 ARG A 15 -13.646 -8.607 0.463 1.00 0.00 N ATOM 0 H ARG A 15 -14.633 -8.108 -6.363 1.00 0.00 H new ATOM 0 HA ARG A 15 -12.138 -8.512 -5.232 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -13.245 -8.260 -3.157 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -14.204 -7.333 -4.294 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -15.816 -9.209 -4.474 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -14.852 -10.152 -3.354 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -16.381 -7.591 -2.799 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -16.625 -9.168 -2.074 1.00 0.00 H new ATOM 0 HE ARG A 15 -14.658 -7.157 -1.287 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -15.464 -10.595 -1.300 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -14.461 -10.953 0.110 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -13.372 -7.626 0.523 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -13.283 -9.280 1.138 1.00 0.00 H new ATOM 250 N ARG A 16 -13.872 -11.250 -5.521 1.00 0.00 N ATOM 251 CA ARG A 16 -13.828 -12.700 -5.378 1.00 0.00 C ATOM 252 C ARG A 16 -12.590 -13.276 -6.058 1.00 0.00 C ATOM 253 O ARG A 16 -11.722 -13.852 -5.403 1.00 0.00 O ATOM 254 CB ARG A 16 -15.089 -13.331 -5.971 1.00 0.00 C ATOM 255 CG ARG A 16 -16.372 -12.624 -5.566 1.00 0.00 C ATOM 256 CD ARG A 16 -17.600 -13.361 -6.079 1.00 0.00 C ATOM 257 NE ARG A 16 -17.974 -14.472 -5.208 1.00 0.00 N ATOM 258 CZ ARG A 16 -18.614 -14.319 -4.054 1.00 0.00 C ATOM 259 NH1 ARG A 16 -18.950 -13.106 -3.635 1.00 0.00 N ATOM 260 NH2 ARG A 16 -18.920 -15.379 -3.318 1.00 0.00 N ATOM 0 H ARG A 16 -14.649 -10.905 -6.084 1.00 0.00 H new ATOM 0 HA ARG A 16 -13.779 -12.934 -4.314 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -15.010 -13.328 -7.058 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -15.145 -14.374 -5.659 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -16.419 -12.548 -4.480 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -16.367 -11.607 -5.957 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -18.435 -12.664 -6.157 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -17.404 -13.737 -7.083 1.00 0.00 H new ATOM 0 HE ARG A 16 -17.730 -15.418 -5.502 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -18.717 -12.289 -4.199 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -19.441 -12.991 -2.749 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -18.664 -16.313 -3.638 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -19.411 -15.260 -2.432 1.00 0.00 H new ATOM 274 N GLU A 17 -12.517 -13.117 -7.376 1.00 0.00 N ATOM 275 CA GLU A 17 -11.385 -13.623 -8.144 1.00 0.00 C ATOM 276 C GLU A 17 -10.081 -12.980 -7.679 1.00 0.00 C ATOM 277 O GLU A 17 -8.996 -13.514 -7.910 1.00 0.00 O ATOM 278 CB GLU A 17 -11.594 -13.357 -9.636 1.00 0.00 C ATOM 279 CG GLU A 17 -12.589 -14.301 -10.289 1.00 0.00 C ATOM 280 CD GLU A 17 -12.421 -14.376 -11.795 1.00 0.00 C ATOM 281 OE1 GLU A 17 -11.617 -15.210 -12.260 1.00 0.00 O ATOM 282 OE2 GLU A 17 -13.093 -13.601 -12.506 1.00 0.00 O ATOM 0 H GLU A 17 -13.227 -12.643 -7.933 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.318 -14.698 -7.980 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.938 -12.331 -9.769 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.636 -13.441 -10.149 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.471 -15.298 -9.864 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -13.602 -13.973 -10.056 1.00 0.00 H new ATOM 289 N LYS A 18 -10.196 -11.830 -7.024 1.00 0.00 N ATOM 290 CA LYS A 18 -9.028 -11.114 -6.525 1.00 0.00 C ATOM 291 C LYS A 18 -8.316 -11.919 -5.443 1.00 0.00 C ATOM 292 O LYS A 18 -7.099 -11.828 -5.286 1.00 0.00 O ATOM 293 CB LYS A 18 -9.441 -9.748 -5.971 1.00 0.00 C ATOM 294 CG LYS A 18 -8.294 -8.756 -5.882 1.00 0.00 C ATOM 295 CD LYS A 18 -8.754 -7.342 -6.195 1.00 0.00 C ATOM 296 CE LYS A 18 -9.135 -7.192 -7.660 1.00 0.00 C ATOM 297 NZ LYS A 18 -10.250 -6.223 -7.846 1.00 0.00 N ATOM 0 H LYS A 18 -11.087 -11.374 -6.826 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.339 -10.970 -7.357 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.224 -9.330 -6.604 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.872 -9.883 -4.979 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.863 -8.786 -4.881 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.506 -9.046 -6.578 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.609 -7.089 -5.568 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.959 -6.637 -5.950 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.267 -6.860 -8.229 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.427 -8.163 -8.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.480 -6.149 -8.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.087 -6.552 -7.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.963 -5.290 -7.487 1.00 0.00 H new ATOM 311 N LYS A 19 -9.083 -12.710 -4.700 1.00 0.00 N ATOM 312 CA LYS A 19 -8.527 -13.534 -3.634 1.00 0.00 C ATOM 313 C LYS A 19 -7.384 -14.399 -4.156 1.00 0.00 C ATOM 314 O LYS A 19 -6.249 -14.289 -3.693 1.00 0.00 O ATOM 315 CB LYS A 19 -9.615 -14.421 -3.026 1.00 0.00 C ATOM 316 CG LYS A 19 -10.725 -13.640 -2.344 1.00 0.00 C ATOM 317 CD LYS A 19 -10.261 -13.049 -1.023 1.00 0.00 C ATOM 318 CE LYS A 19 -9.844 -11.595 -1.180 1.00 0.00 C ATOM 319 NZ LYS A 19 -11.008 -10.671 -1.088 1.00 0.00 N ATOM 0 H LYS A 19 -10.092 -12.798 -4.817 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.135 -12.871 -2.863 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.048 -15.041 -3.811 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.159 -15.096 -2.302 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.065 -12.840 -3.002 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.579 -14.295 -2.171 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.063 -13.121 -0.289 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.423 -13.630 -0.638 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.117 -11.341 -0.409 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.349 -11.461 -2.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.681 -9.729 -0.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.471 -10.603 -2.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.686 -11.036 -0.389 1.00 0.00 H new ATOM 333 N GLN A 20 -7.692 -15.258 -5.122 1.00 0.00 N ATOM 334 CA GLN A 20 -6.689 -16.141 -5.707 1.00 0.00 C ATOM 335 C GLN A 20 -5.504 -15.342 -6.239 1.00 0.00 C ATOM 336 O GLN A 20 -4.356 -15.779 -6.148 1.00 0.00 O ATOM 337 CB GLN A 20 -7.306 -16.972 -6.834 1.00 0.00 C ATOM 338 CG GLN A 20 -8.474 -17.835 -6.384 1.00 0.00 C ATOM 339 CD GLN A 20 -9.444 -18.136 -7.509 1.00 0.00 C ATOM 340 OE1 GLN A 20 -10.201 -17.267 -7.941 1.00 0.00 O ATOM 341 NE2 GLN A 20 -9.426 -19.374 -7.991 1.00 0.00 N ATOM 0 H GLN A 20 -8.627 -15.362 -5.516 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.331 -16.811 -4.925 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.643 -16.302 -7.625 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -6.537 -17.613 -7.265 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.093 -18.772 -5.977 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.005 -17.330 -5.577 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.782 -20.063 -7.603 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -10.056 -19.635 -8.749 1.00 0.00 H new ATOM 350 N CYS A 21 -5.789 -14.169 -6.794 1.00 0.00 N ATOM 351 CA CYS A 21 -4.748 -13.308 -7.342 1.00 0.00 C ATOM 352 C CYS A 21 -3.814 -12.816 -6.240 1.00 0.00 C ATOM 353 O CYS A 21 -2.596 -12.778 -6.415 1.00 0.00 O ATOM 354 CB CYS A 21 -5.372 -12.115 -8.067 1.00 0.00 C ATOM 355 SG CYS A 21 -4.275 -11.332 -9.293 1.00 0.00 S ATOM 0 H CYS A 21 -6.733 -13.793 -6.876 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.166 -13.892 -8.054 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.283 -12.444 -8.568 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.666 -11.368 -7.329 1.00 0.00 H new ATOM 360 N MET A 22 -4.394 -12.440 -5.105 1.00 0.00 N ATOM 361 CA MET A 22 -3.613 -11.952 -3.973 1.00 0.00 C ATOM 362 C MET A 22 -2.686 -13.041 -3.442 1.00 0.00 C ATOM 363 O MET A 22 -1.495 -12.810 -3.236 1.00 0.00 O ATOM 364 CB MET A 22 -4.541 -11.467 -2.858 1.00 0.00 C ATOM 365 CG MET A 22 -5.279 -10.182 -3.198 1.00 0.00 C ATOM 366 SD MET A 22 -4.362 -8.706 -2.717 1.00 0.00 S ATOM 367 CE MET A 22 -4.567 -7.689 -4.178 1.00 0.00 C ATOM 0 H MET A 22 -5.401 -12.464 -4.944 1.00 0.00 H new ATOM 0 HA MET A 22 -3.003 -11.117 -4.317 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.269 -12.247 -2.638 1.00 0.00 H new ATOM 0 HB3 MET A 22 -3.956 -11.312 -1.951 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.472 -10.152 -4.270 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.248 -10.181 -2.699 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.054 -6.738 -4.034 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.144 -8.203 -5.041 1.00 0.00 H new ATOM 0 HE3 MET A 22 -5.628 -7.507 -4.348 1.00 0.00 H new ATOM 377 N LYS A 23 -3.241 -14.228 -3.221 1.00 0.00 N ATOM 378 CA LYS A 23 -2.465 -15.353 -2.715 1.00 0.00 C ATOM 379 C LYS A 23 -1.260 -15.630 -3.609 1.00 0.00 C ATOM 380 O LYS A 23 -0.156 -15.868 -3.123 1.00 0.00 O ATOM 381 CB LYS A 23 -3.342 -16.604 -2.621 1.00 0.00 C ATOM 382 CG LYS A 23 -4.327 -16.571 -1.466 1.00 0.00 C ATOM 383 CD LYS A 23 -4.656 -17.970 -0.973 1.00 0.00 C ATOM 384 CE LYS A 23 -5.819 -17.956 0.007 1.00 0.00 C ATOM 385 NZ LYS A 23 -5.780 -19.124 0.930 1.00 0.00 N ATOM 0 H LYS A 23 -4.226 -14.435 -3.385 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.105 -15.094 -1.719 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.893 -16.722 -3.554 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.701 -17.480 -2.516 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.910 -15.985 -0.647 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.243 -16.071 -1.782 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.902 -18.608 -1.822 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.779 -18.403 -0.492 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.794 -17.034 0.587 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.759 -17.960 -0.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.589 -19.078 1.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.829 -20.004 0.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.894 -19.106 1.475 1.00 0.00 H new ATOM 399 N GLY A 24 -1.482 -15.596 -4.920 1.00 0.00 N ATOM 400 CA GLY A 24 -0.405 -15.844 -5.860 1.00 0.00 C ATOM 401 C GLY A 24 0.534 -14.661 -5.991 1.00 0.00 C ATOM 402 O GLY A 24 1.724 -14.830 -6.260 1.00 0.00 O ATOM 0 H GLY A 24 -2.388 -15.401 -5.347 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.160 -16.719 -5.538 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.827 -16.079 -6.837 1.00 0.00 H new ATOM 406 N CYS A 25 -0.001 -13.459 -5.803 1.00 0.00 N ATOM 407 CA CYS A 25 0.796 -12.242 -5.903 1.00 0.00 C ATOM 408 C CYS A 25 1.503 -11.944 -4.584 1.00 0.00 C ATOM 409 O CYS A 25 2.221 -10.952 -4.463 1.00 0.00 O ATOM 410 CB CYS A 25 -0.090 -11.059 -6.299 1.00 0.00 C ATOM 411 SG CYS A 25 0.833 -9.605 -6.893 1.00 0.00 S ATOM 0 H CYS A 25 -0.984 -13.302 -5.580 1.00 0.00 H new ATOM 0 HA CYS A 25 1.552 -12.395 -6.673 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.781 -11.381 -7.078 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.693 -10.767 -5.439 1.00 0.00 H new ATOM 416 N ARG A 26 1.294 -12.811 -3.598 1.00 0.00 N ATOM 417 CA ARG A 26 1.910 -12.640 -2.288 1.00 0.00 C ATOM 418 C ARG A 26 3.342 -13.167 -2.288 1.00 0.00 C ATOM 419 O ARG A 26 4.033 -13.114 -1.270 1.00 0.00 O ATOM 420 CB ARG A 26 1.089 -13.362 -1.218 1.00 0.00 C ATOM 421 CG ARG A 26 0.543 -12.437 -0.142 1.00 0.00 C ATOM 422 CD ARG A 26 1.032 -12.840 1.240 1.00 0.00 C ATOM 423 NE ARG A 26 0.168 -12.325 2.299 1.00 0.00 N ATOM 424 CZ ARG A 26 0.091 -11.040 2.625 1.00 0.00 C ATOM 425 NH1 ARG A 26 0.823 -10.144 1.978 1.00 0.00 N ATOM 426 NH2 ARG A 26 -0.720 -10.649 3.600 1.00 0.00 N ATOM 0 H ARG A 26 0.703 -13.638 -3.682 1.00 0.00 H new ATOM 0 HA ARG A 26 1.934 -11.574 -2.061 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.257 -13.879 -1.697 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.710 -14.125 -0.749 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.848 -11.412 -0.353 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.547 -12.456 -0.163 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.077 -13.927 1.306 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.046 -12.470 1.388 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.408 -12.989 2.817 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.447 -10.441 1.228 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.762 -9.158 2.230 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.285 -11.336 4.100 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.778 -9.662 3.850 1.00 0.00 H new ATOM 440 N TYR A 27 3.780 -13.674 -3.434 1.00 0.00 N ATOM 441 CA TYR A 27 5.129 -14.213 -3.566 1.00 0.00 C ATOM 442 C TYR A 27 6.144 -13.094 -3.773 1.00 0.00 C ATOM 443 O TYR A 27 7.063 -12.917 -2.974 1.00 0.00 O ATOM 444 CB TYR A 27 5.195 -15.199 -4.733 1.00 0.00 C ATOM 445 CG TYR A 27 4.525 -16.524 -4.445 1.00 0.00 C ATOM 446 CD1 TYR A 27 3.153 -16.601 -4.238 1.00 0.00 C ATOM 447 CD2 TYR A 27 5.264 -17.699 -4.379 1.00 0.00 C ATOM 448 CE1 TYR A 27 2.537 -17.809 -3.973 1.00 0.00 C ATOM 449 CE2 TYR A 27 4.656 -18.911 -4.117 1.00 0.00 C ATOM 450 CZ TYR A 27 3.293 -18.961 -3.914 1.00 0.00 C ATOM 451 OH TYR A 27 2.684 -20.167 -3.651 1.00 0.00 O ATOM 0 H TYR A 27 3.221 -13.723 -4.286 1.00 0.00 H new ATOM 0 HA TYR A 27 5.376 -14.737 -2.643 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.726 -14.747 -5.607 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.240 -15.377 -4.988 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.558 -15.701 -4.285 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.332 -17.664 -4.535 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.470 -17.851 -3.813 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.245 -19.815 -4.071 1.00 0.00 H new ATOM 0 HH TYR A 27 3.357 -20.879 -3.645 1.00 0.00 H new ATOM 461 N GLY A 28 5.971 -12.338 -4.854 1.00 0.00 N ATOM 462 CA GLY A 28 6.879 -11.245 -5.148 1.00 0.00 C ATOM 463 C GLY A 28 6.586 -10.010 -4.319 1.00 0.00 C ATOM 464 O GLY A 28 5.651 -9.998 -3.519 1.00 0.00 O ATOM 0 H GLY A 28 5.218 -12.464 -5.531 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.904 -11.568 -4.964 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.810 -10.994 -6.206 1.00 0.00 H new TER 468 GLY A 28