USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 233 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 Set 1.1: A 29 GLN : amide:sc= 0.931 K(o=2,f=-9!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -158:sc= 1.1 (180deg=0) USER MOD Set 2.1: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 25 MET CE :methyl -164:sc= 0 (180deg=-0.634) USER MOD Set 3.1: A 3 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 36 LYS NZ :NH3+ 168:sc= 1.07 (180deg=0.945) USER MOD Single : A 1 GLY N :NH3+ -167:sc= 0.572 (180deg=0.484) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 7 THR OG1 : rot -6:sc= 0.399 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0185) USER MOD Single : A 24 SER OG : rot -1:sc= 1.21 USER MOD Single : A 27 SER OG : rot -148:sc= 1.29 USER MOD Single : A 32 THR OG1 : rot -6:sc= 0.964 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.790 11.277 -2.413 1.00 0.00 N ATOM 2 CA GLY A 1 -11.092 10.952 -3.038 1.00 0.00 C ATOM 3 C GLY A 1 -11.610 9.549 -2.723 1.00 0.00 C ATOM 4 O GLY A 1 -12.290 9.361 -1.713 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.615 12.299 -2.488 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.808 11.001 -1.410 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.032 10.759 -2.901 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.832 11.682 -2.709 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.999 11.058 -4.119 1.00 0.00 H new ATOM 9 N SER A 2 -11.319 8.583 -3.599 1.00 0.00 N ATOM 10 CA SER A 2 -11.838 7.197 -3.468 1.00 0.00 C ATOM 11 C SER A 2 -10.794 6.199 -2.893 1.00 0.00 C ATOM 12 O SER A 2 -9.613 6.220 -3.256 1.00 0.00 O ATOM 13 CB SER A 2 -12.297 6.729 -4.876 1.00 0.00 C ATOM 14 OG SER A 2 -12.950 5.459 -4.818 1.00 0.00 O ATOM 0 H SER A 2 -10.724 8.726 -4.415 1.00 0.00 H new ATOM 0 HA SER A 2 -12.664 7.209 -2.757 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.974 7.468 -5.304 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.434 6.666 -5.539 1.00 0.00 H new ATOM 0 HG SER A 2 -13.228 5.193 -5.719 1.00 0.00 H new ATOM 20 N THR A 3 -11.262 5.249 -2.073 1.00 0.00 N ATOM 21 CA THR A 3 -10.440 4.079 -1.651 1.00 0.00 C ATOM 22 C THR A 3 -10.416 2.995 -2.776 1.00 0.00 C ATOM 23 O THR A 3 -11.458 2.630 -3.331 1.00 0.00 O ATOM 24 CB THR A 3 -10.976 3.525 -0.301 1.00 0.00 C ATOM 25 OG1 THR A 3 -10.997 4.551 0.684 1.00 0.00 O ATOM 26 CG2 THR A 3 -10.115 2.423 0.306 1.00 0.00 C ATOM 0 H THR A 3 -12.204 5.257 -1.682 1.00 0.00 H new ATOM 0 HA THR A 3 -9.407 4.390 -1.493 1.00 0.00 H new ATOM 0 HB THR A 3 -11.963 3.134 -0.546 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.338 4.188 1.528 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.557 2.091 1.245 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.059 1.582 -0.386 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.112 2.806 0.493 1.00 0.00 H new ATOM 34 N GLY A 4 -9.212 2.508 -3.096 1.00 0.00 N ATOM 35 CA GLY A 4 -9.005 1.510 -4.166 1.00 0.00 C ATOM 36 C GLY A 4 -8.713 0.088 -3.646 1.00 0.00 C ATOM 37 O GLY A 4 -7.539 -0.159 -3.358 1.00 0.00 O ATOM 0 H GLY A 4 -8.352 2.790 -2.625 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.893 1.480 -4.798 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.176 1.833 -4.796 1.00 0.00 H new ATOM 41 N PRO A 5 -9.680 -0.864 -3.538 1.00 0.00 N ATOM 42 CA PRO A 5 -9.396 -2.256 -3.062 1.00 0.00 C ATOM 43 C PRO A 5 -8.775 -3.186 -4.139 1.00 0.00 C ATOM 44 O PRO A 5 -9.397 -3.481 -5.164 1.00 0.00 O ATOM 45 CB PRO A 5 -10.806 -2.737 -2.609 1.00 0.00 C ATOM 46 CG PRO A 5 -11.790 -1.973 -3.523 1.00 0.00 C ATOM 47 CD PRO A 5 -11.129 -0.595 -3.692 1.00 0.00 C ATOM 0 HA PRO A 5 -8.639 -2.279 -2.278 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.913 -3.816 -2.725 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -10.984 -2.510 -1.558 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.920 -2.476 -4.481 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.778 -1.891 -3.069 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.352 -0.164 -4.668 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.485 0.112 -2.942 1.00 0.00 H new ATOM 55 N GLN A 6 -7.558 -3.677 -3.872 1.00 0.00 N ATOM 56 CA GLN A 6 -6.858 -4.631 -4.784 1.00 0.00 C ATOM 57 C GLN A 6 -7.178 -6.125 -4.393 1.00 0.00 C ATOM 58 O GLN A 6 -8.290 -6.436 -3.954 1.00 0.00 O ATOM 59 CB GLN A 6 -5.350 -4.267 -4.793 1.00 0.00 C ATOM 60 CG GLN A 6 -5.008 -2.847 -5.297 1.00 0.00 C ATOM 61 CD GLN A 6 -3.513 -2.540 -5.335 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.643 -3.308 -4.932 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.156 -1.378 -5.824 1.00 0.00 N ATOM 0 H GLN A 6 -7.026 -3.438 -3.035 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.219 -4.542 -5.809 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.962 -4.377 -3.780 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.824 -4.990 -5.416 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.419 -2.720 -6.298 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.501 -2.117 -4.655 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.865 -0.728 -6.163 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.169 -1.124 -5.866 1.00 0.00 H new ATOM 72 N THR A 7 -6.265 -7.088 -4.596 1.00 0.00 N ATOM 73 CA THR A 7 -6.443 -8.492 -4.101 1.00 0.00 C ATOM 74 C THR A 7 -5.048 -9.076 -3.715 1.00 0.00 C ATOM 75 O THR A 7 -4.500 -9.946 -4.395 1.00 0.00 O ATOM 76 CB THR A 7 -7.228 -9.328 -5.146 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.471 -8.696 -5.452 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.600 -10.724 -4.662 1.00 0.00 C ATOM 0 H THR A 7 -5.390 -6.935 -5.098 1.00 0.00 H new ATOM 0 HA THR A 7 -7.049 -8.520 -3.196 1.00 0.00 H new ATOM 0 HB THR A 7 -6.557 -9.400 -6.002 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.601 -7.927 -4.859 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.146 -11.248 -5.447 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.694 -11.278 -4.419 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.227 -10.646 -3.774 1.00 0.00 H new ATOM 86 N THR A 8 -4.457 -8.540 -2.631 1.00 0.00 N ATOM 87 CA THR A 8 -3.026 -8.790 -2.294 1.00 0.00 C ATOM 88 C THR A 8 -2.724 -8.471 -0.795 1.00 0.00 C ATOM 89 O THR A 8 -2.981 -7.364 -0.309 1.00 0.00 O ATOM 90 CB THR A 8 -2.065 -8.074 -3.293 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.710 -8.305 -2.923 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.245 -6.573 -3.480 1.00 0.00 C ATOM 0 H THR A 8 -4.939 -7.931 -1.970 1.00 0.00 H new ATOM 0 HA THR A 8 -2.833 -9.856 -2.414 1.00 0.00 H new ATOM 0 HB THR A 8 -2.333 -8.522 -4.250 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.116 -7.853 -3.558 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.513 -6.206 -4.200 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.250 -6.370 -3.849 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.100 -6.067 -2.525 1.00 0.00 H new ATOM 100 N CYS A 9 -2.147 -9.450 -0.076 1.00 0.00 N ATOM 101 CA CYS A 9 -1.673 -9.276 1.314 1.00 0.00 C ATOM 102 C CYS A 9 -0.352 -8.476 1.480 1.00 0.00 C ATOM 103 O CYS A 9 -0.383 -7.395 2.073 1.00 0.00 O ATOM 104 CB CYS A 9 -1.631 -10.670 1.983 1.00 0.00 C ATOM 105 SG CYS A 9 -3.256 -11.012 2.686 1.00 0.00 S ATOM 0 H CYS A 9 -1.994 -10.390 -0.442 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.386 -8.631 1.827 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.365 -11.434 1.252 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.868 -10.695 2.761 1.00 0.00 H new ATOM 110 N GLN A 10 0.792 -8.982 0.990 1.00 0.00 N ATOM 111 CA GLN A 10 2.108 -8.296 1.147 1.00 0.00 C ATOM 112 C GLN A 10 2.364 -7.175 0.092 1.00 0.00 C ATOM 113 O GLN A 10 3.225 -7.285 -0.786 1.00 0.00 O ATOM 114 CB GLN A 10 3.234 -9.354 1.267 1.00 0.00 C ATOM 115 CG GLN A 10 3.450 -10.313 0.079 1.00 0.00 C ATOM 116 CD GLN A 10 4.600 -11.288 0.305 1.00 0.00 C ATOM 117 OE1 GLN A 10 4.435 -12.362 0.872 1.00 0.00 O ATOM 118 NE2 GLN A 10 5.793 -10.962 -0.131 1.00 0.00 N ATOM 0 H GLN A 10 0.843 -9.864 0.480 1.00 0.00 H new ATOM 0 HA GLN A 10 2.096 -7.734 2.081 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.171 -8.827 1.446 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.033 -9.957 2.152 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.533 -10.875 -0.099 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.646 -9.730 -0.821 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.937 -10.070 -0.604 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.577 -11.601 0.003 1.00 0.00 H new ATOM 127 N ALA A 11 1.604 -6.073 0.197 1.00 0.00 N ATOM 128 CA ALA A 11 1.509 -5.074 -0.892 1.00 0.00 C ATOM 129 C ALA A 11 2.330 -3.788 -0.623 1.00 0.00 C ATOM 130 O ALA A 11 1.792 -2.705 -0.367 1.00 0.00 O ATOM 131 CB ALA A 11 0.008 -4.831 -1.084 1.00 0.00 C ATOM 0 H ALA A 11 1.046 -5.847 1.020 1.00 0.00 H new ATOM 0 HA ALA A 11 1.962 -5.443 -1.812 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.144 -4.099 -1.878 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.480 -5.767 -1.355 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.421 -4.454 -0.156 1.00 0.00 H new ATOM 137 N ALA A 12 3.659 -3.913 -0.756 1.00 0.00 N ATOM 138 CA ALA A 12 4.597 -2.783 -0.550 1.00 0.00 C ATOM 139 C ALA A 12 4.502 -1.622 -1.582 1.00 0.00 C ATOM 140 O ALA A 12 4.523 -0.463 -1.172 1.00 0.00 O ATOM 141 CB ALA A 12 6.010 -3.381 -0.484 1.00 0.00 C ATOM 0 H ALA A 12 4.117 -4.789 -1.007 1.00 0.00 H new ATOM 0 HA ALA A 12 4.320 -2.286 0.380 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.736 -2.582 -0.333 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.068 -4.086 0.345 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.230 -3.899 -1.417 1.00 0.00 H new ATOM 147 N MET A 13 4.352 -1.917 -2.881 1.00 0.00 N ATOM 148 CA MET A 13 4.140 -0.885 -3.931 1.00 0.00 C ATOM 149 C MET A 13 2.769 -0.117 -3.842 1.00 0.00 C ATOM 150 O MET A 13 2.749 1.106 -3.993 1.00 0.00 O ATOM 151 CB MET A 13 4.287 -1.521 -5.338 1.00 0.00 C ATOM 152 CG MET A 13 5.651 -2.149 -5.654 1.00 0.00 C ATOM 153 SD MET A 13 5.799 -3.784 -4.912 1.00 0.00 S ATOM 154 CE MET A 13 7.496 -4.173 -5.370 1.00 0.00 C ATOM 0 H MET A 13 4.373 -2.871 -3.242 1.00 0.00 H new ATOM 0 HA MET A 13 4.911 -0.135 -3.755 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.521 -2.289 -5.450 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.081 -0.754 -6.085 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.779 -2.223 -6.734 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.447 -1.504 -5.282 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.759 -5.160 -4.988 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.590 -4.167 -6.456 1.00 0.00 H new ATOM 0 HE3 MET A 13 8.168 -3.428 -4.943 1.00 0.00 H new ATOM 164 N CYS A 14 1.670 -0.838 -3.551 1.00 0.00 N ATOM 165 CA CYS A 14 0.368 -0.237 -3.162 1.00 0.00 C ATOM 166 C CYS A 14 0.433 0.750 -1.959 1.00 0.00 C ATOM 167 O CYS A 14 0.024 1.904 -2.094 1.00 0.00 O ATOM 168 CB CYS A 14 -0.542 -1.447 -2.863 1.00 0.00 C ATOM 169 SG CYS A 14 -2.190 -0.963 -2.338 1.00 0.00 S ATOM 0 H CYS A 14 1.654 -1.858 -3.577 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.007 0.396 -3.966 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.617 -2.069 -3.755 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.083 -2.058 -2.086 1.00 0.00 H new ATOM 174 N GLU A 15 0.982 0.301 -0.822 1.00 0.00 N ATOM 175 CA GLU A 15 1.128 1.138 0.394 1.00 0.00 C ATOM 176 C GLU A 15 2.227 2.243 0.339 1.00 0.00 C ATOM 177 O GLU A 15 1.997 3.318 0.895 1.00 0.00 O ATOM 178 CB GLU A 15 1.311 0.191 1.610 1.00 0.00 C ATOM 179 CG GLU A 15 0.008 -0.568 1.942 1.00 0.00 C ATOM 180 CD GLU A 15 0.095 -1.536 3.098 1.00 0.00 C ATOM 181 OE1 GLU A 15 -0.554 -1.423 4.133 1.00 0.00 O ATOM 182 OE2 GLU A 15 0.879 -2.612 2.810 1.00 0.00 O ATOM 0 H GLU A 15 1.339 -0.648 -0.711 1.00 0.00 H new ATOM 0 HA GLU A 15 0.214 1.726 0.484 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.105 -0.525 1.398 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.627 0.770 2.478 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.771 0.162 2.160 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.308 -1.116 1.055 1.00 0.00 H new ATOM 190 N ALA A 16 3.363 2.031 -0.347 1.00 0.00 N ATOM 191 CA ALA A 16 4.339 3.114 -0.633 1.00 0.00 C ATOM 192 C ALA A 16 3.828 4.260 -1.559 1.00 0.00 C ATOM 193 O ALA A 16 4.055 5.426 -1.233 1.00 0.00 O ATOM 194 CB ALA A 16 5.609 2.463 -1.196 1.00 0.00 C ATOM 0 H ALA A 16 3.635 1.120 -0.717 1.00 0.00 H new ATOM 0 HA ALA A 16 4.531 3.627 0.309 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.346 3.235 -1.416 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.018 1.769 -0.462 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.366 1.922 -2.110 1.00 0.00 H new ATOM 200 N GLY A 17 3.098 3.949 -2.649 1.00 0.00 N ATOM 201 CA GLY A 17 2.291 4.962 -3.379 1.00 0.00 C ATOM 202 C GLY A 17 1.193 5.697 -2.578 1.00 0.00 C ATOM 203 O GLY A 17 1.089 6.922 -2.675 1.00 0.00 O ATOM 0 H GLY A 17 3.047 3.011 -3.046 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.973 5.710 -3.784 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.818 4.469 -4.228 1.00 0.00 H new ATOM 207 N CYS A 18 0.414 4.967 -1.766 1.00 0.00 N ATOM 208 CA CYS A 18 -0.532 5.571 -0.802 1.00 0.00 C ATOM 209 C CYS A 18 0.078 6.474 0.316 1.00 0.00 C ATOM 210 O CYS A 18 -0.498 7.523 0.609 1.00 0.00 O ATOM 211 CB CYS A 18 -1.395 4.440 -0.216 1.00 0.00 C ATOM 212 SG CYS A 18 -3.118 4.883 -0.426 1.00 0.00 S ATOM 0 H CYS A 18 0.418 3.947 -1.755 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.127 6.288 -1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.181 3.498 -0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.166 4.295 0.840 1.00 0.00 H new ATOM 217 N LYS A 19 1.227 6.105 0.906 1.00 0.00 N ATOM 218 CA LYS A 19 2.020 7.005 1.782 1.00 0.00 C ATOM 219 C LYS A 19 2.780 8.169 1.071 1.00 0.00 C ATOM 220 O LYS A 19 2.909 9.236 1.673 1.00 0.00 O ATOM 221 CB LYS A 19 2.954 6.082 2.597 1.00 0.00 C ATOM 222 CG LYS A 19 3.724 6.725 3.764 1.00 0.00 C ATOM 223 CD LYS A 19 2.794 7.281 4.852 1.00 0.00 C ATOM 224 CE LYS A 19 3.525 7.842 6.080 1.00 0.00 C ATOM 225 NZ LYS A 19 4.083 6.775 6.940 1.00 0.00 N ATOM 0 H LYS A 19 1.638 5.178 0.794 1.00 0.00 H new ATOM 0 HA LYS A 19 1.336 7.567 2.418 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.357 5.262 2.996 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.680 5.644 1.912 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.391 5.985 4.205 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.350 7.530 3.381 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.178 8.069 4.419 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.118 6.489 5.176 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.331 8.499 5.751 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.835 8.451 6.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.566 7.203 7.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.313 6.162 7.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.762 6.208 6.393 1.00 0.00 H new ATOM 238 N GLY A 20 3.220 8.003 -0.190 1.00 0.00 N ATOM 239 CA GLY A 20 3.590 9.143 -1.072 1.00 0.00 C ATOM 240 C GLY A 20 2.524 10.240 -1.303 1.00 0.00 C ATOM 241 O GLY A 20 2.846 11.424 -1.209 1.00 0.00 O ATOM 0 H GLY A 20 3.331 7.089 -0.629 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.477 9.618 -0.654 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.873 8.739 -2.044 1.00 0.00 H new ATOM 245 N LEU A 21 1.263 9.853 -1.544 1.00 0.00 N ATOM 246 CA LEU A 21 0.094 10.752 -1.338 1.00 0.00 C ATOM 247 C LEU A 21 -0.130 11.209 0.159 1.00 0.00 C ATOM 248 O LEU A 21 -0.333 12.399 0.400 1.00 0.00 O ATOM 249 CB LEU A 21 -1.172 10.026 -1.865 1.00 0.00 C ATOM 250 CG LEU A 21 -1.251 9.781 -3.389 1.00 0.00 C ATOM 251 CD1 LEU A 21 -2.421 8.825 -3.683 1.00 0.00 C ATOM 252 CD2 LEU A 21 -1.446 11.078 -4.182 1.00 0.00 C ATOM 0 H LEU A 21 1.015 8.923 -1.883 1.00 0.00 H new ATOM 0 HA LEU A 21 0.297 11.671 -1.888 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.245 9.062 -1.362 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.045 10.607 -1.569 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.303 9.346 -3.704 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.484 8.647 -4.756 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.256 7.879 -3.167 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.352 9.271 -3.334 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.495 10.850 -5.247 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.374 11.559 -3.871 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.608 11.749 -3.993 1.00 0.00 H new ATOM 264 N GLY A 22 -0.085 10.274 1.120 1.00 0.00 N ATOM 265 CA GLY A 22 -0.062 10.578 2.569 1.00 0.00 C ATOM 266 C GLY A 22 -1.362 10.359 3.361 1.00 0.00 C ATOM 267 O GLY A 22 -1.643 11.156 4.256 1.00 0.00 O ATOM 0 H GLY A 22 -0.063 9.275 0.917 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.718 9.970 3.028 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.234 11.620 2.689 1.00 0.00 H new ATOM 271 N LYS A 23 -2.144 9.309 3.042 1.00 0.00 N ATOM 272 CA LYS A 23 -3.571 9.240 3.473 1.00 0.00 C ATOM 273 C LYS A 23 -3.876 7.988 4.340 1.00 0.00 C ATOM 274 O LYS A 23 -4.107 8.152 5.542 1.00 0.00 O ATOM 275 CB LYS A 23 -4.474 9.351 2.219 1.00 0.00 C ATOM 276 CG LYS A 23 -4.383 10.710 1.498 1.00 0.00 C ATOM 277 CD LYS A 23 -4.669 10.614 -0.003 1.00 0.00 C ATOM 278 CE LYS A 23 -6.136 10.694 -0.431 1.00 0.00 C ATOM 279 NZ LYS A 23 -6.744 12.015 -0.176 1.00 0.00 N ATOM 0 H LYS A 23 -1.828 8.506 2.498 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.787 10.080 4.132 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.204 8.561 1.518 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.509 9.176 2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.090 11.404 1.953 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.387 11.127 1.646 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.124 11.414 -0.505 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.259 9.672 -0.368 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.211 10.466 -1.494 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.705 9.931 0.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.709 12.033 -0.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.778 12.189 0.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.173 12.754 -0.634 1.00 0.00 H new ATOM 292 N SER A 24 -3.934 6.759 3.783 1.00 0.00 N ATOM 293 CA SER A 24 -4.177 5.530 4.594 1.00 0.00 C ATOM 294 C SER A 24 -3.791 4.231 3.815 1.00 0.00 C ATOM 295 O SER A 24 -4.113 4.055 2.634 1.00 0.00 O ATOM 296 CB SER A 24 -5.636 5.422 5.109 1.00 0.00 C ATOM 297 OG SER A 24 -5.921 6.440 6.069 1.00 0.00 O ATOM 0 H SER A 24 -3.818 6.584 2.785 1.00 0.00 H new ATOM 0 HA SER A 24 -3.527 5.625 5.464 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.328 5.505 4.271 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.795 4.441 5.557 1.00 0.00 H new ATOM 0 HG SER A 24 -5.123 6.991 6.208 1.00 0.00 H new ATOM 303 N MET A 25 -3.113 3.333 4.537 1.00 0.00 N ATOM 304 CA MET A 25 -2.509 2.101 3.981 1.00 0.00 C ATOM 305 C MET A 25 -3.160 0.848 4.660 1.00 0.00 C ATOM 306 O MET A 25 -2.926 0.587 5.844 1.00 0.00 O ATOM 307 CB MET A 25 -0.997 2.134 4.332 1.00 0.00 C ATOM 308 CG MET A 25 -0.152 3.200 3.635 1.00 0.00 C ATOM 309 SD MET A 25 1.581 3.001 4.106 1.00 0.00 S ATOM 310 CE MET A 25 1.594 3.633 5.795 1.00 0.00 C ATOM 0 H MET A 25 -2.962 3.436 5.540 1.00 0.00 H new ATOM 0 HA MET A 25 -2.666 2.045 2.904 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.901 2.274 5.409 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.572 1.158 4.099 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.258 3.113 2.554 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.503 4.195 3.911 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.621 3.834 6.100 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.014 4.555 5.843 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.155 2.893 6.464 1.00 0.00 H new ATOM 320 N GLU A 26 -3.978 0.096 3.911 1.00 0.00 N ATOM 321 CA GLU A 26 -4.765 -1.032 4.488 1.00 0.00 C ATOM 322 C GLU A 26 -4.596 -2.343 3.651 1.00 0.00 C ATOM 323 O GLU A 26 -5.489 -2.738 2.894 1.00 0.00 O ATOM 324 CB GLU A 26 -6.251 -0.593 4.605 1.00 0.00 C ATOM 325 CG GLU A 26 -6.581 0.402 5.732 1.00 0.00 C ATOM 326 CD GLU A 26 -6.493 -0.163 7.139 1.00 0.00 C ATOM 327 OE1 GLU A 26 -5.574 0.073 7.916 1.00 0.00 O ATOM 328 OE2 GLU A 26 -7.554 -0.960 7.446 1.00 0.00 O ATOM 0 H GLU A 26 -4.120 0.237 2.911 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.388 -1.268 5.483 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.552 -0.148 3.657 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.861 -1.485 4.746 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.902 1.251 5.656 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.589 0.785 5.574 1.00 0.00 H new ATOM 336 N SER A 27 -3.455 -3.035 3.832 1.00 0.00 N ATOM 337 CA SER A 27 -3.200 -4.348 3.186 1.00 0.00 C ATOM 338 C SER A 27 -3.484 -5.598 4.059 1.00 0.00 C ATOM 339 O SER A 27 -3.325 -5.588 5.281 1.00 0.00 O ATOM 340 CB SER A 27 -1.763 -4.409 2.616 1.00 0.00 C ATOM 341 OG SER A 27 -0.761 -4.514 3.631 1.00 0.00 O ATOM 0 H SER A 27 -2.689 -2.709 4.422 1.00 0.00 H new ATOM 0 HA SER A 27 -3.934 -4.397 2.381 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.681 -5.263 1.943 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.576 -3.515 2.021 1.00 0.00 H new ATOM 0 HG SER A 27 0.056 -4.064 3.332 1.00 0.00 H new ATOM 347 N CYS A 28 -3.863 -6.692 3.374 1.00 0.00 N ATOM 348 CA CYS A 28 -4.275 -7.979 4.000 1.00 0.00 C ATOM 349 C CYS A 28 -5.553 -7.977 4.896 1.00 0.00 C ATOM 350 O CYS A 28 -5.751 -8.873 5.719 1.00 0.00 O ATOM 351 CB CYS A 28 -3.055 -8.648 4.647 1.00 0.00 C ATOM 352 SG CYS A 28 -3.204 -10.440 4.607 1.00 0.00 S ATOM 0 H CYS A 28 -3.895 -6.716 2.355 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.637 -8.594 3.176 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.149 -8.343 4.124 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.956 -8.311 5.679 1.00 0.00 H new ATOM 357 N GLN A 29 -6.456 -7.018 4.653 1.00 0.00 N ATOM 358 CA GLN A 29 -7.752 -6.892 5.373 1.00 0.00 C ATOM 359 C GLN A 29 -8.739 -8.074 5.113 1.00 0.00 C ATOM 360 O GLN A 29 -9.293 -8.628 6.063 1.00 0.00 O ATOM 361 CB GLN A 29 -8.299 -5.491 5.005 1.00 0.00 C ATOM 362 CG GLN A 29 -9.359 -4.899 5.954 1.00 0.00 C ATOM 363 CD GLN A 29 -10.762 -5.474 5.848 1.00 0.00 C ATOM 364 OE1 GLN A 29 -11.469 -5.283 4.865 1.00 0.00 O ATOM 365 NE2 GLN A 29 -11.233 -6.191 6.839 1.00 0.00 N ATOM 0 H GLN A 29 -6.316 -6.296 3.946 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.613 -6.969 6.451 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.459 -4.798 4.956 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.728 -5.543 4.004 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.012 -5.033 6.979 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.416 -3.825 5.774 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.658 -6.360 7.665 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.174 -6.580 6.785 1.00 0.00 H new ATOM 374 N GLY A 30 -8.882 -8.481 3.844 1.00 0.00 N ATOM 375 CA GLY A 30 -9.367 -9.840 3.502 1.00 0.00 C ATOM 376 C GLY A 30 -8.767 -10.343 2.180 1.00 0.00 C ATOM 377 O GLY A 30 -9.499 -10.512 1.205 1.00 0.00 O ATOM 0 H GLY A 30 -8.672 -7.897 3.035 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.109 -10.531 4.305 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.454 -9.830 3.427 1.00 0.00 H new ATOM 381 N ASP A 31 -7.426 -10.509 2.138 1.00 0.00 N ATOM 382 CA ASP A 31 -6.641 -10.595 0.865 1.00 0.00 C ATOM 383 C ASP A 31 -6.928 -9.397 -0.105 1.00 0.00 C ATOM 384 O ASP A 31 -7.645 -9.534 -1.099 1.00 0.00 O ATOM 385 CB ASP A 31 -6.775 -11.972 0.176 1.00 0.00 C ATOM 386 CG ASP A 31 -6.147 -13.126 0.938 1.00 0.00 C ATOM 387 OD1 ASP A 31 -6.783 -13.945 1.591 1.00 0.00 O ATOM 388 OD2 ASP A 31 -4.791 -13.150 0.813 1.00 0.00 O ATOM 0 H ASP A 31 -6.850 -10.588 2.976 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.593 -10.503 1.149 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.833 -12.187 0.026 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.318 -11.915 -0.812 1.00 0.00 H new ATOM 394 N THR A 32 -6.479 -8.191 0.267 1.00 0.00 N ATOM 395 CA THR A 32 -6.944 -6.915 -0.355 1.00 0.00 C ATOM 396 C THR A 32 -5.996 -5.778 0.131 1.00 0.00 C ATOM 397 O THR A 32 -5.782 -5.619 1.337 1.00 0.00 O ATOM 398 CB THR A 32 -8.431 -6.609 0.015 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.298 -7.615 -0.502 1.00 0.00 O ATOM 400 CG2 THR A 32 -8.975 -5.304 -0.554 1.00 0.00 C ATOM 0 H THR A 32 -5.786 -8.058 1.003 1.00 0.00 H new ATOM 0 HA THR A 32 -6.908 -6.995 -1.441 1.00 0.00 H new ATOM 0 HB THR A 32 -8.416 -6.558 1.104 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.783 -8.236 -1.059 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.012 -5.177 -0.245 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.381 -4.469 -0.182 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.921 -5.331 -1.642 1.00 0.00 H new ATOM 408 N CYS A 33 -5.489 -4.968 -0.812 1.00 0.00 N ATOM 409 CA CYS A 33 -4.845 -3.677 -0.483 1.00 0.00 C ATOM 410 C CYS A 33 -5.809 -2.512 -0.798 1.00 0.00 C ATOM 411 O CYS A 33 -5.979 -2.120 -1.954 1.00 0.00 O ATOM 412 CB CYS A 33 -3.498 -3.566 -1.210 1.00 0.00 C ATOM 413 SG CYS A 33 -2.675 -2.038 -0.715 1.00 0.00 S ATOM 0 H CYS A 33 -5.510 -5.180 -1.809 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.630 -3.623 0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.871 -4.424 -0.970 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.652 -3.576 -2.289 1.00 0.00 H new ATOM 418 N LYS A 34 -6.430 -1.973 0.256 1.00 0.00 N ATOM 419 CA LYS A 34 -7.199 -0.712 0.180 1.00 0.00 C ATOM 420 C LYS A 34 -6.245 0.510 0.334 1.00 0.00 C ATOM 421 O LYS A 34 -5.822 0.868 1.438 1.00 0.00 O ATOM 422 CB LYS A 34 -8.308 -0.715 1.268 1.00 0.00 C ATOM 423 CG LYS A 34 -9.607 -1.391 0.797 1.00 0.00 C ATOM 424 CD LYS A 34 -10.723 -1.394 1.851 1.00 0.00 C ATOM 425 CE LYS A 34 -10.567 -2.415 2.986 1.00 0.00 C ATOM 426 NZ LYS A 34 -10.777 -3.804 2.524 1.00 0.00 N ATOM 0 H LYS A 34 -6.418 -2.392 1.186 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.679 -0.632 -0.795 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.938 -1.229 2.155 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.525 0.312 1.562 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -9.966 -0.882 -0.097 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.387 -2.420 0.512 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.785 -0.398 2.290 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.672 -1.581 1.348 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -9.570 -2.325 3.418 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.280 -2.186 3.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -11.032 -4.404 3.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.545 -3.824 1.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -9.902 -4.161 2.090 1.00 0.00 H new ATOM 439 N CYS A 35 -5.935 1.150 -0.799 1.00 0.00 N ATOM 440 CA CYS A 35 -5.259 2.462 -0.806 1.00 0.00 C ATOM 441 C CYS A 35 -6.299 3.612 -0.819 1.00 0.00 C ATOM 442 O CYS A 35 -7.063 3.759 -1.778 1.00 0.00 O ATOM 443 CB CYS A 35 -4.347 2.526 -2.047 1.00 0.00 C ATOM 444 SG CYS A 35 -3.675 4.193 -2.219 1.00 0.00 S ATOM 0 H CYS A 35 -6.140 0.783 -1.728 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.660 2.580 0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.536 1.804 -1.952 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.911 2.256 -2.940 1.00 0.00 H new ATOM 449 N LYS A 36 -6.286 4.462 0.213 1.00 0.00 N ATOM 450 CA LYS A 36 -7.061 5.737 0.208 1.00 0.00 C ATOM 451 C LYS A 36 -6.389 6.780 -0.729 1.00 0.00 C ATOM 452 O LYS A 36 -5.314 7.302 -0.421 1.00 0.00 O ATOM 453 CB LYS A 36 -7.148 6.144 1.684 1.00 0.00 C ATOM 454 CG LYS A 36 -7.870 7.440 2.055 1.00 0.00 C ATOM 455 CD LYS A 36 -9.396 7.444 1.939 1.00 0.00 C ATOM 456 CE LYS A 36 -9.927 7.893 0.577 1.00 0.00 C ATOM 457 NZ LYS A 36 -11.399 7.979 0.633 1.00 0.00 N ATOM 0 H LYS A 36 -5.752 4.303 1.068 1.00 0.00 H new ATOM 0 HA LYS A 36 -8.067 5.645 -0.200 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.635 5.331 2.221 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.130 6.214 2.067 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.608 7.691 3.083 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.480 8.238 1.423 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.766 6.440 2.146 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.805 8.099 2.708 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.504 8.862 0.310 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.621 7.188 -0.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.750 8.473 -0.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.802 7.021 0.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.684 8.504 1.484 1.00 0.00 H new ATOM 470 N ALA A 37 -6.999 7.012 -1.902 1.00 0.00 N ATOM 471 CA ALA A 37 -6.376 7.798 -2.985 1.00 0.00 C ATOM 472 C ALA A 37 -7.457 8.588 -3.726 1.00 0.00 C ATOM 473 O ALA A 37 -7.505 9.816 -3.747 1.00 0.00 O ATOM 474 CB ALA A 37 -5.659 6.838 -3.941 1.00 0.00 C ATOM 0 H ALA A 37 -7.931 6.664 -2.128 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.652 8.502 -2.575 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.194 7.406 -4.746 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -4.892 6.287 -3.396 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.380 6.137 -4.361 1.00 0.00 H new TER 480 ALA A 37