USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=10 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= 1.32 K(o=2.1,f=-3.6) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -163:sc= 0.765 (180deg=-0.2) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 92:sc= 1.31 USER MOD Single : A 3 THR OG1 : 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 -15:sc= 0.988 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 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 0.0297 (180deg=0.0269) USER MOD Single : A 24 SER OG : rot 1:sc= 1.14 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 119:sc= 1.32 USER MOD Single : A 32 THR OG1 : rot -6:sc= 0.983 USER MOD Single : A 36 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00165) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.871 8.650 -1.040 1.00 0.00 N ATOM 2 CA GLY A 1 -14.766 7.870 -0.434 1.00 0.00 C ATOM 3 C GLY A 1 -13.810 7.267 -1.465 1.00 0.00 C ATOM 4 O GLY A 1 -13.974 6.113 -1.865 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.481 9.030 -0.288 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.477 9.435 -1.597 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.432 8.033 -1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.202 8.516 0.239 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.187 7.068 0.172 1.00 0.00 H new ATOM 9 N SER A 2 -12.787 8.033 -1.864 1.00 0.00 N ATOM 10 CA SER A 2 -11.865 7.636 -2.963 1.00 0.00 C ATOM 11 C SER A 2 -10.766 6.617 -2.547 1.00 0.00 C ATOM 12 O SER A 2 -9.611 6.968 -2.299 1.00 0.00 O ATOM 13 CB SER A 2 -11.295 8.944 -3.581 1.00 0.00 C ATOM 14 OG SER A 2 -10.547 9.733 -2.652 1.00 0.00 O ATOM 0 H SER A 2 -12.567 8.937 -1.447 1.00 0.00 H new ATOM 0 HA SER A 2 -12.425 7.078 -3.713 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.656 8.689 -4.427 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.119 9.541 -3.972 1.00 0.00 H new ATOM 0 HG SER A 2 -9.601 9.480 -2.695 1.00 0.00 H new ATOM 20 N THR A 3 -11.141 5.334 -2.478 1.00 0.00 N ATOM 21 CA THR A 3 -10.229 4.232 -2.061 1.00 0.00 C ATOM 22 C THR A 3 -10.154 3.153 -3.182 1.00 0.00 C ATOM 23 O THR A 3 -11.178 2.721 -3.719 1.00 0.00 O ATOM 24 CB THR A 3 -10.757 3.659 -0.717 1.00 0.00 C ATOM 25 OG1 THR A 3 -10.869 4.702 0.251 1.00 0.00 O ATOM 26 CG2 THR A 3 -9.851 2.618 -0.079 1.00 0.00 C ATOM 0 H THR A 3 -12.083 5.018 -2.707 1.00 0.00 H new ATOM 0 HA THR A 3 -9.212 4.594 -1.910 1.00 0.00 H new ATOM 0 HB THR A 3 -11.710 3.198 -0.976 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.204 4.331 1.094 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.295 2.272 0.854 1.00 0.00 H new ATOM 0 HG22 THR A 3 -9.731 1.774 -0.759 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.876 3.060 0.126 1.00 0.00 H new ATOM 34 N GLY A 4 -8.929 2.718 -3.507 1.00 0.00 N ATOM 35 CA GLY A 4 -8.689 1.700 -4.553 1.00 0.00 C ATOM 36 C GLY A 4 -8.426 0.278 -4.016 1.00 0.00 C ATOM 37 O GLY A 4 -7.275 0.036 -3.642 1.00 0.00 O ATOM 0 H GLY A 4 -8.078 3.056 -3.058 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.553 1.670 -5.217 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.835 2.011 -5.155 1.00 0.00 H new ATOM 41 N PRO A 5 -9.390 -0.685 -3.986 1.00 0.00 N ATOM 42 CA PRO A 5 -9.130 -2.078 -3.499 1.00 0.00 C ATOM 43 C PRO A 5 -8.463 -3.015 -4.543 1.00 0.00 C ATOM 44 O PRO A 5 -9.012 -3.264 -5.620 1.00 0.00 O ATOM 45 CB PRO A 5 -10.564 -2.557 -3.119 1.00 0.00 C ATOM 46 CG PRO A 5 -11.495 -1.803 -4.094 1.00 0.00 C ATOM 47 CD PRO A 5 -10.830 -0.422 -4.221 1.00 0.00 C ATOM 0 HA PRO A 5 -8.409 -2.099 -2.681 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.664 -3.637 -3.230 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -10.800 -2.320 -2.082 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.562 -2.308 -5.058 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.510 -1.727 -3.703 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.999 0.012 -5.207 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.230 0.281 -3.490 1.00 0.00 H new ATOM 55 N GLN A 6 -7.294 -3.567 -4.189 1.00 0.00 N ATOM 56 CA GLN A 6 -6.569 -4.542 -5.059 1.00 0.00 C ATOM 57 C GLN A 6 -6.936 -6.027 -4.670 1.00 0.00 C ATOM 58 O GLN A 6 -8.089 -6.320 -4.340 1.00 0.00 O ATOM 59 CB GLN A 6 -5.057 -4.205 -5.006 1.00 0.00 C ATOM 60 CG GLN A 6 -4.667 -2.793 -5.498 1.00 0.00 C ATOM 61 CD GLN A 6 -3.166 -2.516 -5.478 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.330 -3.295 -5.026 1.00 0.00 O ATOM 63 NE2 GLN A 6 -2.766 -1.369 -5.968 1.00 0.00 N ATOM 0 H GLN A 6 -6.819 -3.364 -3.309 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.880 -4.456 -6.100 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.714 -4.319 -3.978 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.519 -4.940 -5.605 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.036 -2.660 -6.515 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.170 -2.052 -4.877 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.447 -0.711 -6.347 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.773 -1.134 -5.971 1.00 0.00 H new ATOM 72 N THR A 7 -6.016 -7.000 -4.759 1.00 0.00 N ATOM 73 CA THR A 7 -6.246 -8.390 -4.244 1.00 0.00 C ATOM 74 C THR A 7 -4.883 -8.980 -3.758 1.00 0.00 C ATOM 75 O THR A 7 -4.312 -9.880 -4.379 1.00 0.00 O ATOM 76 CB THR A 7 -6.972 -9.244 -5.318 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.186 -8.610 -5.719 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.389 -10.625 -4.827 1.00 0.00 C ATOM 0 H THR A 7 -5.098 -6.865 -5.182 1.00 0.00 H new ATOM 0 HA THR A 7 -6.911 -8.389 -3.381 1.00 0.00 H new ATOM 0 HB THR A 7 -6.248 -9.341 -6.127 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.422 -7.914 -5.070 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.890 -11.162 -5.633 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.506 -11.182 -4.514 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.070 -10.521 -3.982 1.00 0.00 H new ATOM 86 N THR A 8 -4.339 -8.418 -2.661 1.00 0.00 N ATOM 87 CA THR A 8 -2.930 -8.680 -2.242 1.00 0.00 C ATOM 88 C THR A 8 -2.695 -8.323 -0.739 1.00 0.00 C ATOM 89 O THR A 8 -2.981 -7.208 -0.288 1.00 0.00 O ATOM 90 CB THR A 8 -1.906 -8.017 -3.214 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.575 -8.255 -2.765 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.048 -6.523 -3.466 1.00 0.00 C ATOM 0 H THR A 8 -4.844 -7.781 -2.045 1.00 0.00 H new ATOM 0 HA THR A 8 -2.753 -9.753 -2.317 1.00 0.00 H new ATOM 0 HB THR A 8 -2.133 -8.497 -4.166 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.059 -7.836 -3.384 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.273 -6.196 -4.159 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.029 -6.318 -3.895 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.944 -5.984 -2.524 1.00 0.00 H new ATOM 100 N CYS A 9 -2.145 -9.284 0.023 1.00 0.00 N ATOM 101 CA CYS A 9 -1.780 -9.101 1.445 1.00 0.00 C ATOM 102 C CYS A 9 -0.477 -8.294 1.708 1.00 0.00 C ATOM 103 O CYS A 9 -0.552 -7.185 2.252 1.00 0.00 O ATOM 104 CB CYS A 9 -1.795 -10.494 2.118 1.00 0.00 C ATOM 105 SG CYS A 9 -3.475 -10.839 2.675 1.00 0.00 S ATOM 0 H CYS A 9 -1.938 -10.218 -0.330 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.527 -8.452 1.903 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.464 -11.258 1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.104 -10.515 2.961 1.00 0.00 H new ATOM 110 N GLN A 10 0.699 -8.833 1.343 1.00 0.00 N ATOM 111 CA GLN A 10 2.008 -8.156 1.565 1.00 0.00 C ATOM 112 C GLN A 10 2.366 -7.111 0.464 1.00 0.00 C ATOM 113 O GLN A 10 3.307 -7.268 -0.319 1.00 0.00 O ATOM 114 CB GLN A 10 3.099 -9.223 1.837 1.00 0.00 C ATOM 115 CG GLN A 10 3.397 -10.247 0.724 1.00 0.00 C ATOM 116 CD GLN A 10 4.505 -11.225 1.097 1.00 0.00 C ATOM 117 OE1 GLN A 10 4.272 -12.266 1.701 1.00 0.00 O ATOM 118 NE2 GLN A 10 5.737 -10.939 0.752 1.00 0.00 N ATOM 0 H GLN A 10 0.779 -9.743 0.889 1.00 0.00 H new ATOM 0 HA GLN A 10 1.936 -7.535 2.458 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.027 -8.701 2.069 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.812 -9.775 2.732 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.488 -10.805 0.498 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.679 -9.716 -0.185 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.938 -10.075 0.249 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.494 -11.581 0.986 1.00 0.00 H new ATOM 127 N ALA A 11 1.591 -6.018 0.425 1.00 0.00 N ATOM 128 CA ALA A 11 1.591 -5.087 -0.726 1.00 0.00 C ATOM 129 C ALA A 11 2.455 -3.825 -0.491 1.00 0.00 C ATOM 130 O ALA A 11 1.954 -2.713 -0.293 1.00 0.00 O ATOM 131 CB ALA A 11 0.110 -4.799 -0.998 1.00 0.00 C ATOM 0 H ALA A 11 0.953 -5.752 1.175 1.00 0.00 H new ATOM 0 HA ALA A 11 2.067 -5.524 -1.604 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.021 -4.113 -1.841 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.405 -5.731 -1.233 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.341 -4.348 -0.114 1.00 0.00 H new ATOM 137 N ALA A 12 3.782 -4.010 -0.584 1.00 0.00 N ATOM 138 CA ALA A 12 4.763 -2.918 -0.380 1.00 0.00 C ATOM 139 C ALA A 12 4.728 -1.763 -1.420 1.00 0.00 C ATOM 140 O ALA A 12 4.787 -0.603 -1.019 1.00 0.00 O ATOM 141 CB ALA A 12 6.150 -3.573 -0.292 1.00 0.00 C ATOM 0 H ALA A 12 4.208 -4.911 -0.801 1.00 0.00 H new ATOM 0 HA ALA A 12 4.495 -2.401 0.541 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.907 -2.803 -0.141 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.170 -4.271 0.545 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.358 -4.110 -1.217 1.00 0.00 H new ATOM 147 N MET A 13 4.583 -2.063 -2.718 1.00 0.00 N ATOM 148 CA MET A 13 4.411 -1.034 -3.777 1.00 0.00 C ATOM 149 C MET A 13 3.062 -0.227 -3.704 1.00 0.00 C ATOM 150 O MET A 13 3.079 0.997 -3.850 1.00 0.00 O ATOM 151 CB MET A 13 4.555 -1.687 -5.177 1.00 0.00 C ATOM 152 CG MET A 13 5.903 -2.364 -5.466 1.00 0.00 C ATOM 153 SD MET A 13 5.971 -4.006 -4.729 1.00 0.00 S ATOM 154 CE MET A 13 7.664 -4.456 -5.146 1.00 0.00 C ATOM 0 H MET A 13 4.580 -3.019 -3.072 1.00 0.00 H new ATOM 0 HA MET A 13 5.201 -0.303 -3.602 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.765 -2.429 -5.293 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.386 -0.920 -5.933 1.00 0.00 H new ATOM 0 HG2 MET A 13 6.053 -2.438 -6.543 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.714 -1.751 -5.073 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.880 -5.453 -4.763 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.786 -4.449 -6.229 1.00 0.00 H new ATOM 0 HE3 MET A 13 8.352 -3.739 -4.699 1.00 0.00 H new ATOM 164 N CYS A 14 1.938 -0.914 -3.431 1.00 0.00 N ATOM 165 CA CYS A 14 0.643 -0.273 -3.086 1.00 0.00 C ATOM 166 C CYS A 14 0.689 0.691 -1.863 1.00 0.00 C ATOM 167 O CYS A 14 0.321 1.860 -1.993 1.00 0.00 O ATOM 168 CB CYS A 14 -0.321 -1.453 -2.850 1.00 0.00 C ATOM 169 SG CYS A 14 -1.981 -0.918 -2.423 1.00 0.00 S ATOM 0 H CYS A 14 1.896 -1.933 -3.442 1.00 0.00 H new ATOM 0 HA CYS A 14 0.327 0.388 -3.893 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.362 -2.068 -3.749 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.070 -2.082 -2.051 1.00 0.00 H new ATOM 174 N GLU A 15 1.178 0.207 -0.713 1.00 0.00 N ATOM 175 CA GLU A 15 1.336 1.023 0.515 1.00 0.00 C ATOM 176 C GLU A 15 2.449 2.120 0.463 1.00 0.00 C ATOM 177 O GLU A 15 2.228 3.196 1.019 1.00 0.00 O ATOM 178 CB GLU A 15 1.543 0.066 1.718 1.00 0.00 C ATOM 179 CG GLU A 15 0.287 -0.766 2.069 1.00 0.00 C ATOM 180 CD GLU A 15 0.512 -1.768 3.191 1.00 0.00 C ATOM 181 OE1 GLU A 15 1.499 -2.492 3.284 1.00 0.00 O ATOM 182 OE2 GLU A 15 -0.530 -1.805 4.068 1.00 0.00 O ATOM 0 H GLU A 15 1.478 -0.761 -0.600 1.00 0.00 H new ATOM 0 HA GLU A 15 0.418 1.601 0.622 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.367 -0.612 1.495 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.837 0.650 2.590 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.518 -0.089 2.354 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.045 -1.299 1.178 1.00 0.00 H new ATOM 190 N ALA A 16 3.590 1.899 -0.215 1.00 0.00 N ATOM 191 CA ALA A 16 4.589 2.968 -0.476 1.00 0.00 C ATOM 192 C ALA A 16 4.104 4.142 -1.380 1.00 0.00 C ATOM 193 O ALA A 16 4.337 5.297 -1.018 1.00 0.00 O ATOM 194 CB ALA A 16 5.854 2.308 -1.042 1.00 0.00 C ATOM 0 H ALA A 16 3.850 0.989 -0.596 1.00 0.00 H new ATOM 0 HA ALA A 16 4.785 3.457 0.478 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.605 3.072 -1.243 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.247 1.595 -0.318 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.610 1.788 -1.968 1.00 0.00 H new ATOM 200 N GLY A 17 3.386 3.867 -2.487 1.00 0.00 N ATOM 201 CA GLY A 17 2.609 4.910 -3.206 1.00 0.00 C ATOM 202 C GLY A 17 1.515 5.650 -2.405 1.00 0.00 C ATOM 203 O GLY A 17 1.438 6.879 -2.476 1.00 0.00 O ATOM 0 H GLY A 17 3.325 2.939 -2.905 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.311 5.653 -3.586 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.138 4.444 -4.072 1.00 0.00 H new ATOM 207 N CYS A 18 0.708 4.921 -1.621 1.00 0.00 N ATOM 208 CA CYS A 18 -0.248 5.526 -0.667 1.00 0.00 C ATOM 209 C CYS A 18 0.347 6.381 0.499 1.00 0.00 C ATOM 210 O CYS A 18 -0.253 7.397 0.852 1.00 0.00 O ATOM 211 CB CYS A 18 -1.162 4.401 -0.148 1.00 0.00 C ATOM 212 SG CYS A 18 -2.860 4.859 -0.495 1.00 0.00 S ATOM 0 H CYS A 18 0.695 3.901 -1.626 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.800 6.282 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.916 3.456 -0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.018 4.257 0.923 1.00 0.00 H new ATOM 217 N LYS A 19 1.503 6.001 1.063 1.00 0.00 N ATOM 218 CA LYS A 19 2.302 6.868 1.975 1.00 0.00 C ATOM 219 C LYS A 19 3.067 8.038 1.287 1.00 0.00 C ATOM 220 O LYS A 19 3.159 9.105 1.897 1.00 0.00 O ATOM 221 CB LYS A 19 3.196 5.884 2.763 1.00 0.00 C ATOM 222 CG LYS A 19 4.101 6.462 3.863 1.00 0.00 C ATOM 223 CD LYS A 19 5.510 6.799 3.349 1.00 0.00 C ATOM 224 CE LYS A 19 6.452 7.359 4.426 1.00 0.00 C ATOM 225 NZ LYS A 19 6.887 6.327 5.392 1.00 0.00 N ATOM 0 H LYS A 19 1.921 5.084 0.906 1.00 0.00 H new ATOM 0 HA LYS A 19 1.651 7.438 2.638 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.548 5.136 3.221 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.831 5.361 2.047 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.642 7.362 4.271 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.178 5.745 4.680 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.955 5.899 2.924 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.426 7.526 2.541 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.328 7.795 3.946 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.948 8.164 4.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.520 6.756 6.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.055 5.928 5.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.392 5.571 4.888 1.00 0.00 H new ATOM 238 N GLY A 20 3.566 7.884 0.045 1.00 0.00 N ATOM 239 CA GLY A 20 3.992 9.035 -0.799 1.00 0.00 C ATOM 240 C GLY A 20 2.943 10.136 -1.082 1.00 0.00 C ATOM 241 O GLY A 20 3.252 11.320 -0.943 1.00 0.00 O ATOM 0 H GLY A 20 3.687 6.976 -0.403 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.852 9.504 -0.320 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.335 8.642 -1.756 1.00 0.00 H new ATOM 245 N LEU A 21 1.706 9.748 -1.417 1.00 0.00 N ATOM 246 CA LEU A 21 0.516 10.632 -1.276 1.00 0.00 C ATOM 247 C LEU A 21 0.186 11.088 0.203 1.00 0.00 C ATOM 248 O LEU A 21 -0.152 12.255 0.415 1.00 0.00 O ATOM 249 CB LEU A 21 -0.707 9.876 -1.865 1.00 0.00 C ATOM 250 CG LEU A 21 -0.708 9.637 -3.392 1.00 0.00 C ATOM 251 CD1 LEU A 21 -1.841 8.657 -3.743 1.00 0.00 C ATOM 252 CD2 LEU A 21 -0.894 10.933 -4.187 1.00 0.00 C ATOM 0 H LEU A 21 1.491 8.824 -1.791 1.00 0.00 H new ATOM 0 HA LEU A 21 0.745 11.553 -1.812 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.779 8.908 -1.369 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.607 10.434 -1.608 1.00 0.00 H new ATOM 0 HG LEU A 21 0.263 9.225 -3.665 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.850 8.482 -4.819 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.680 7.713 -3.223 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.797 9.081 -3.436 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.887 10.710 -5.254 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.846 11.391 -3.918 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.081 11.622 -3.955 1.00 0.00 H new ATOM 264 N GLY A 22 0.275 10.171 1.176 1.00 0.00 N ATOM 265 CA GLY A 22 0.131 10.471 2.615 1.00 0.00 C ATOM 266 C GLY A 22 -1.254 10.262 3.246 1.00 0.00 C ATOM 267 O GLY A 22 -1.626 11.062 4.106 1.00 0.00 O ATOM 0 H GLY A 22 0.452 9.184 0.987 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.846 9.855 3.161 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.420 11.510 2.773 1.00 0.00 H new ATOM 271 N LYS A 23 -2.017 9.231 2.828 1.00 0.00 N ATOM 272 CA LYS A 23 -3.472 9.166 3.120 1.00 0.00 C ATOM 273 C LYS A 23 -3.835 7.976 4.072 1.00 0.00 C ATOM 274 O LYS A 23 -4.202 8.224 5.223 1.00 0.00 O ATOM 275 CB LYS A 23 -4.363 9.176 1.853 1.00 0.00 C ATOM 276 CG LYS A 23 -4.042 10.083 0.657 1.00 0.00 C ATOM 277 CD LYS A 23 -3.711 11.543 0.967 1.00 0.00 C ATOM 278 CE LYS A 23 -3.756 12.428 -0.284 1.00 0.00 C ATOM 279 NZ LYS A 23 -3.071 13.706 -0.015 1.00 0.00 N ATOM 0 H LYS A 23 -1.660 8.439 2.294 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.697 10.091 3.651 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.391 8.153 1.477 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.373 9.425 2.178 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.198 9.650 0.120 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.895 10.065 -0.021 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.417 11.924 1.705 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.719 11.601 1.415 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.278 11.917 -1.120 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.791 12.613 -0.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.177 14.336 -0.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.492 14.156 0.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.061 13.529 0.157 1.00 0.00 H new ATOM 292 N SER A 24 -3.784 6.709 3.611 1.00 0.00 N ATOM 293 CA SER A 24 -4.074 5.519 4.458 1.00 0.00 C ATOM 294 C SER A 24 -3.651 4.209 3.713 1.00 0.00 C ATOM 295 O SER A 24 -3.949 4.011 2.529 1.00 0.00 O ATOM 296 CB SER A 24 -5.561 5.405 4.882 1.00 0.00 C ATOM 297 OG SER A 24 -5.927 6.455 5.775 1.00 0.00 O ATOM 0 H SER A 24 -3.543 6.476 2.648 1.00 0.00 H new ATOM 0 HA SER A 24 -3.490 5.651 5.369 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.197 5.439 3.998 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.732 4.441 5.361 1.00 0.00 H new ATOM 0 HG SER A 24 -5.158 7.044 5.920 1.00 0.00 H new ATOM 303 N MET A 25 -2.971 3.327 4.451 1.00 0.00 N ATOM 304 CA MET A 25 -2.367 2.088 3.910 1.00 0.00 C ATOM 305 C MET A 25 -3.080 0.849 4.542 1.00 0.00 C ATOM 306 O MET A 25 -2.860 0.521 5.713 1.00 0.00 O ATOM 307 CB MET A 25 -0.874 2.079 4.326 1.00 0.00 C ATOM 308 CG MET A 25 0.032 3.115 3.661 1.00 0.00 C ATOM 309 SD MET A 25 1.710 2.912 4.300 1.00 0.00 S ATOM 310 CE MET A 25 1.643 3.919 5.796 1.00 0.00 C ATOM 0 H MET A 25 -2.818 3.447 5.452 1.00 0.00 H new ATOM 0 HA MET A 25 -2.471 2.048 2.826 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.821 2.224 5.405 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.469 1.089 4.117 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.022 2.987 2.579 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.331 4.122 3.866 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.610 3.890 6.298 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.403 4.949 5.531 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.876 3.528 6.464 1.00 0.00 H new ATOM 320 N GLU A 26 -3.944 0.185 3.767 1.00 0.00 N ATOM 321 CA GLU A 26 -4.822 -0.892 4.304 1.00 0.00 C ATOM 322 C GLU A 26 -4.688 -2.202 3.464 1.00 0.00 C ATOM 323 O GLU A 26 -5.601 -2.578 2.720 1.00 0.00 O ATOM 324 CB GLU A 26 -6.281 -0.362 4.367 1.00 0.00 C ATOM 325 CG GLU A 26 -6.527 0.714 5.444 1.00 0.00 C ATOM 326 CD GLU A 26 -7.973 1.182 5.492 1.00 0.00 C ATOM 327 OE1 GLU A 26 -8.792 0.780 6.312 1.00 0.00 O ATOM 328 OE2 GLU A 26 -8.260 2.094 4.520 1.00 0.00 O ATOM 0 H GLU A 26 -4.063 0.364 2.770 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.511 -1.158 5.314 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.546 0.050 3.393 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.951 -1.202 4.551 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.247 0.316 6.419 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.880 1.569 5.251 1.00 0.00 H new ATOM 336 N SER A 27 -3.554 -2.915 3.620 1.00 0.00 N ATOM 337 CA SER A 27 -3.342 -4.239 2.979 1.00 0.00 C ATOM 338 C SER A 27 -3.621 -5.459 3.889 1.00 0.00 C ATOM 339 O SER A 27 -3.521 -5.404 5.117 1.00 0.00 O ATOM 340 CB SER A 27 -1.977 -4.314 2.254 1.00 0.00 C ATOM 341 OG SER A 27 -0.893 -4.709 3.096 1.00 0.00 O ATOM 0 H SER A 27 -2.766 -2.599 4.185 1.00 0.00 H new ATOM 0 HA SER A 27 -4.117 -4.314 2.216 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.055 -5.018 1.426 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.752 -3.338 1.823 1.00 0.00 H new ATOM 0 HG SER A 27 -0.509 -5.547 2.764 1.00 0.00 H new ATOM 347 N CYS A 28 -4.019 -6.566 3.235 1.00 0.00 N ATOM 348 CA CYS A 28 -4.533 -7.795 3.897 1.00 0.00 C ATOM 349 C CYS A 28 -5.871 -7.705 4.701 1.00 0.00 C ATOM 350 O CYS A 28 -6.239 -8.651 5.399 1.00 0.00 O ATOM 351 CB CYS A 28 -3.392 -8.493 4.653 1.00 0.00 C ATOM 352 SG CYS A 28 -3.585 -10.280 4.596 1.00 0.00 S ATOM 0 H CYS A 28 -3.995 -6.640 2.218 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.874 -8.424 3.075 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.434 -8.212 4.214 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.378 -8.157 5.690 1.00 0.00 H new ATOM 357 N GLN A 29 -6.630 -6.615 4.520 1.00 0.00 N ATOM 358 CA GLN A 29 -7.920 -6.369 5.222 1.00 0.00 C ATOM 359 C GLN A 29 -9.080 -7.349 4.859 1.00 0.00 C ATOM 360 O GLN A 29 -9.833 -7.753 5.745 1.00 0.00 O ATOM 361 CB GLN A 29 -8.237 -4.871 4.985 1.00 0.00 C ATOM 362 CG GLN A 29 -9.349 -4.301 5.891 1.00 0.00 C ATOM 363 CD GLN A 29 -9.418 -2.778 5.851 1.00 0.00 C ATOM 364 OE1 GLN A 29 -9.829 -2.167 4.871 1.00 0.00 O ATOM 365 NE2 GLN A 29 -9.009 -2.105 6.898 1.00 0.00 N ATOM 0 H GLN A 29 -6.372 -5.865 3.878 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.819 -6.585 6.286 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.327 -4.291 5.140 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.529 -4.735 3.944 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.310 -4.712 5.582 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.178 -4.626 6.917 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.665 -2.601 7.720 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.035 -1.085 6.891 1.00 0.00 H new ATOM 374 N GLY A 30 -9.160 -7.774 3.589 1.00 0.00 N ATOM 375 CA GLY A 30 -9.788 -9.072 3.238 1.00 0.00 C ATOM 376 C GLY A 30 -9.128 -9.721 2.010 1.00 0.00 C ATOM 377 O GLY A 30 -9.784 -9.874 0.981 1.00 0.00 O ATOM 0 H GLY A 30 -8.804 -7.249 2.790 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.717 -9.750 4.088 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.849 -8.919 3.040 1.00 0.00 H new ATOM 381 N ASP A 31 -7.818 -10.041 2.104 1.00 0.00 N ATOM 382 CA ASP A 31 -6.945 -10.321 0.916 1.00 0.00 C ATOM 383 C ASP A 31 -7.039 -9.217 -0.198 1.00 0.00 C ATOM 384 O ASP A 31 -7.631 -9.420 -1.260 1.00 0.00 O ATOM 385 CB ASP A 31 -7.151 -11.751 0.366 1.00 0.00 C ATOM 386 CG ASP A 31 -6.677 -12.853 1.301 1.00 0.00 C ATOM 387 OD1 ASP A 31 -5.502 -13.024 1.610 1.00 0.00 O ATOM 388 OD2 ASP A 31 -7.700 -13.626 1.758 1.00 0.00 O ATOM 0 H ASP A 31 -7.328 -10.115 2.995 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.918 -10.274 1.278 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.210 -11.898 0.156 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.623 -11.843 -0.583 1.00 0.00 H new ATOM 394 N THR A 32 -6.579 -8.001 0.121 1.00 0.00 N ATOM 395 CA THR A 32 -6.963 -6.759 -0.617 1.00 0.00 C ATOM 396 C THR A 32 -6.048 -5.611 -0.098 1.00 0.00 C ATOM 397 O THR A 32 -5.960 -5.387 1.114 1.00 0.00 O ATOM 398 CB THR A 32 -8.475 -6.418 -0.418 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.296 -7.425 -1.001 1.00 0.00 O ATOM 400 CG2 THR A 32 -8.940 -5.124 -1.072 1.00 0.00 C ATOM 0 H THR A 32 -5.932 -7.835 0.892 1.00 0.00 H new ATOM 0 HA THR A 32 -6.825 -6.899 -1.689 1.00 0.00 H new ATOM 0 HB THR A 32 -8.571 -6.333 0.664 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.734 -8.063 -1.489 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.002 -4.978 -0.876 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.377 -4.286 -0.661 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.774 -5.180 -2.148 1.00 0.00 H new ATOM 408 N CYS A 33 -5.428 -4.864 -1.026 1.00 0.00 N ATOM 409 CA CYS A 33 -4.780 -3.575 -0.693 1.00 0.00 C ATOM 410 C CYS A 33 -5.716 -2.401 -1.044 1.00 0.00 C ATOM 411 O CYS A 33 -5.828 -1.994 -2.202 1.00 0.00 O ATOM 412 CB CYS A 33 -3.401 -3.487 -1.358 1.00 0.00 C ATOM 413 SG CYS A 33 -2.583 -1.968 -0.825 1.00 0.00 S ATOM 0 H CYS A 33 -5.359 -5.125 -2.010 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.604 -3.512 0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.797 -4.354 -1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.506 -3.497 -2.443 1.00 0.00 H new ATOM 418 N LYS A 34 -6.379 -1.871 -0.012 1.00 0.00 N ATOM 419 CA LYS A 34 -7.132 -0.601 -0.101 1.00 0.00 C ATOM 420 C LYS A 34 -6.167 0.603 0.095 1.00 0.00 C ATOM 421 O LYS A 34 -5.824 0.985 1.219 1.00 0.00 O ATOM 422 CB LYS A 34 -8.274 -0.613 0.954 1.00 0.00 C ATOM 423 CG LYS A 34 -9.544 -1.303 0.432 1.00 0.00 C ATOM 424 CD LYS A 34 -10.607 -1.630 1.484 1.00 0.00 C ATOM 425 CE LYS A 34 -11.353 -0.448 2.113 1.00 0.00 C ATOM 426 NZ LYS A 34 -10.595 0.143 3.233 1.00 0.00 N ATOM 0 H LYS A 34 -6.413 -2.304 0.911 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.583 -0.496 -1.088 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.929 -1.124 1.853 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.512 0.411 1.240 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -9.996 -0.664 -0.327 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.254 -2.229 -0.063 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.344 -2.290 1.027 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -10.128 -2.193 2.285 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -11.534 0.313 1.354 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -12.328 -0.781 2.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -11.230 0.732 3.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -10.197 -0.616 3.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -9.823 0.731 2.858 1.00 0.00 H new ATOM 439 N CYS A 35 -5.741 1.198 -1.024 1.00 0.00 N ATOM 440 CA CYS A 35 -5.024 2.488 -1.004 1.00 0.00 C ATOM 441 C CYS A 35 -6.030 3.665 -1.073 1.00 0.00 C ATOM 442 O CYS A 35 -6.767 3.815 -2.054 1.00 0.00 O ATOM 443 CB CYS A 35 -4.034 2.519 -2.184 1.00 0.00 C ATOM 444 SG CYS A 35 -3.310 4.170 -2.321 1.00 0.00 S ATOM 0 H CYS A 35 -5.878 0.811 -1.958 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.468 2.595 -0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.249 1.778 -2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.547 2.257 -3.110 1.00 0.00 H new ATOM 449 N LYS A 36 -6.028 4.528 -0.051 1.00 0.00 N ATOM 450 CA LYS A 36 -6.791 5.802 -0.088 1.00 0.00 C ATOM 451 C LYS A 36 -6.089 6.838 -1.009 1.00 0.00 C ATOM 452 O LYS A 36 -4.956 7.259 -0.761 1.00 0.00 O ATOM 453 CB LYS A 36 -6.959 6.227 1.378 1.00 0.00 C ATOM 454 CG LYS A 36 -7.728 7.526 1.648 1.00 0.00 C ATOM 455 CD LYS A 36 -9.223 7.451 1.316 1.00 0.00 C ATOM 456 CE LYS A 36 -9.936 8.772 1.621 1.00 0.00 C ATOM 457 NZ LYS A 36 -11.358 8.658 1.253 1.00 0.00 N ATOM 0 H LYS A 36 -5.511 4.377 0.815 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.780 5.703 -0.535 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.464 5.419 1.908 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.966 6.325 1.817 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.613 7.791 2.699 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.278 8.330 1.065 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.350 7.203 0.262 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.684 6.647 1.890 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.841 9.013 2.680 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.470 9.586 1.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.828 9.575 1.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.437 8.381 0.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.814 7.938 1.849 1.00 0.00 H new ATOM 470 N ALA A 37 -6.763 7.185 -2.110 1.00 0.00 N ATOM 471 CA ALA A 37 -6.237 8.121 -3.120 1.00 0.00 C ATOM 472 C ALA A 37 -7.429 8.765 -3.842 1.00 0.00 C ATOM 473 O ALA A 37 -8.105 9.675 -3.358 1.00 0.00 O ATOM 474 CB ALA A 37 -5.336 7.347 -4.089 1.00 0.00 C ATOM 0 H ALA A 37 -7.692 6.826 -2.330 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.640 8.910 -2.663 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.940 8.029 -4.842 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -4.511 6.897 -3.538 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.915 6.564 -4.578 1.00 0.00 H new TER 480 ALA A 37