USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 225 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 6 SER OG : rot 160:sc= 0.904 USER MOD Set 1.2: A 7 LYS NZ :NH3+ 139:sc= -1.06 (180deg=-0.0918) USER MOD Set 1.3: A 10 TYR OH : rot 180:sc= 0.09 USER MOD Set 1.4: A 21 ASN : amide:sc= -1.3 K(o=-1.4,f=-2.9) USER MOD Single : A 2 SER OG : rot -102:sc= 0.404 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= -0.0325 (180deg=-0.326) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot -130:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -137:sc= 0.631 (180deg=-0.49) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 3.947 -1.345 -2.748 1.00 1.00 N ATOM 20 CA SER A 2 4.707 -2.631 -2.898 1.00 1.00 C ATOM 21 C SER A 2 6.209 -2.477 -2.682 1.00 1.00 C ATOM 22 O SER A 2 6.845 -1.639 -3.292 1.00 1.00 O ATOM 23 CB SER A 2 4.451 -3.193 -4.308 1.00 1.00 C ATOM 24 OG SER A 2 3.055 -3.462 -4.351 1.00 1.00 O ATOM 0 HA SER A 2 4.349 -3.310 -2.125 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.738 -2.476 -5.077 1.00 1.00 H new ATOM 0 HB3 SER A 2 5.033 -4.098 -4.483 1.00 1.00 H new ATOM 0 HG SER A 2 2.904 -4.424 -4.241 1.00 1.00 H new ATOM 30 N CYS A 3 6.712 -3.307 -1.803 1.00 1.00 N ATOM 31 CA CYS A 3 8.174 -3.279 -1.482 1.00 1.00 C ATOM 32 C CYS A 3 8.863 -4.600 -1.853 1.00 1.00 C ATOM 33 O CYS A 3 8.207 -5.548 -2.229 1.00 1.00 O ATOM 34 CB CYS A 3 8.307 -2.987 -0.001 1.00 1.00 C ATOM 35 SG CYS A 3 9.917 -3.263 0.751 1.00 1.00 S ATOM 0 H CYS A 3 6.172 -4.005 -1.292 1.00 1.00 H new ATOM 0 HA CYS A 3 8.670 -2.506 -2.069 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.032 -1.945 0.164 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.577 -3.598 0.530 1.00 1.00 H new ATOM 40 N THR A 4 10.170 -4.625 -1.734 1.00 1.00 N ATOM 41 CA THR A 4 10.943 -5.862 -2.069 1.00 1.00 C ATOM 42 C THR A 4 11.579 -6.415 -0.793 1.00 1.00 C ATOM 43 O THR A 4 11.515 -7.601 -0.535 1.00 1.00 O ATOM 44 CB THR A 4 12.034 -5.497 -3.100 1.00 1.00 C ATOM 45 OG1 THR A 4 11.338 -4.936 -4.206 1.00 1.00 O ATOM 46 CG2 THR A 4 12.703 -6.758 -3.681 1.00 1.00 C ATOM 0 H THR A 4 10.736 -3.838 -1.418 1.00 1.00 H new ATOM 0 HA THR A 4 10.287 -6.622 -2.493 1.00 1.00 H new ATOM 0 HB THR A 4 12.776 -4.854 -2.625 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.980 -4.680 -4.901 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.466 -6.466 -4.403 1.00 1.00 H new ATOM 0 HG22 THR A 4 13.166 -7.328 -2.876 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.952 -7.373 -4.176 1.00 1.00 H new ATOM 54 N GLY A 5 12.174 -5.526 -0.041 1.00 1.00 N ATOM 55 CA GLY A 5 12.836 -5.919 1.228 1.00 1.00 C ATOM 56 C GLY A 5 12.645 -4.855 2.315 1.00 1.00 C ATOM 57 O GLY A 5 12.329 -3.711 2.039 1.00 1.00 O ATOM 0 H GLY A 5 12.227 -4.531 -0.260 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.429 -6.870 1.573 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.901 -6.073 1.052 1.00 1.00 H new ATOM 61 N SER A 6 12.848 -5.270 3.539 1.00 1.00 N ATOM 62 CA SER A 6 12.705 -4.328 4.695 1.00 1.00 C ATOM 63 C SER A 6 13.638 -3.145 4.390 1.00 1.00 C ATOM 64 O SER A 6 13.282 -1.992 4.530 1.00 1.00 O ATOM 65 CB SER A 6 13.125 -5.075 5.977 1.00 1.00 C ATOM 66 OG SER A 6 13.100 -4.102 7.014 1.00 1.00 O ATOM 0 H SER A 6 13.108 -6.224 3.791 1.00 1.00 H new ATOM 0 HA SER A 6 11.686 -3.969 4.840 1.00 1.00 H new ATOM 0 HB2 SER A 6 12.442 -5.896 6.194 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.120 -5.508 5.870 1.00 1.00 H new ATOM 0 HG SER A 6 13.047 -4.552 7.883 1.00 1.00 H new ATOM 72 N LYS A 7 14.816 -3.535 3.967 1.00 1.00 N ATOM 73 CA LYS A 7 15.915 -2.595 3.595 1.00 1.00 C ATOM 74 C LYS A 7 15.413 -1.649 2.519 1.00 1.00 C ATOM 75 O LYS A 7 15.742 -0.480 2.501 1.00 1.00 O ATOM 76 CB LYS A 7 17.105 -3.419 3.078 1.00 1.00 C ATOM 77 CG LYS A 7 17.952 -4.060 4.215 1.00 1.00 C ATOM 78 CD LYS A 7 17.159 -4.944 5.229 1.00 1.00 C ATOM 79 CE LYS A 7 16.439 -4.071 6.285 1.00 1.00 C ATOM 80 NZ LYS A 7 16.193 -4.867 7.522 1.00 1.00 N ATOM 0 H LYS A 7 15.069 -4.517 3.861 1.00 1.00 H new ATOM 0 HA LYS A 7 16.232 -2.008 4.457 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.734 -4.207 2.422 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.747 -2.778 2.474 1.00 1.00 H new ATOM 0 HG2 LYS A 7 18.734 -4.670 3.762 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.450 -3.263 4.767 1.00 1.00 H new ATOM 0 HD2 LYS A 7 16.428 -5.550 4.694 1.00 1.00 H new ATOM 0 HD3 LYS A 7 17.841 -5.633 5.726 1.00 1.00 H new ATOM 0 HE2 LYS A 7 17.045 -3.196 6.520 1.00 1.00 H new ATOM 0 HE3 LYS A 7 15.494 -3.706 5.884 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 16.383 -4.278 8.358 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 15.203 -5.184 7.540 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 16.822 -5.696 7.532 1.00 1.00 H new ATOM 94 N ASP A 8 14.623 -2.213 1.642 1.00 1.00 N ATOM 95 CA ASP A 8 14.045 -1.423 0.527 1.00 1.00 C ATOM 96 C ASP A 8 13.153 -0.330 1.118 1.00 1.00 C ATOM 97 O ASP A 8 13.330 0.821 0.820 1.00 1.00 O ATOM 98 CB ASP A 8 13.180 -2.333 -0.376 1.00 1.00 C ATOM 99 CG ASP A 8 12.837 -1.637 -1.705 1.00 1.00 C ATOM 100 OD1 ASP A 8 12.133 -0.640 -1.643 1.00 1.00 O ATOM 101 OD2 ASP A 8 13.297 -2.144 -2.714 1.00 1.00 O ATOM 0 H ASP A 8 14.354 -3.197 1.656 1.00 1.00 H new ATOM 0 HA ASP A 8 14.850 -0.989 -0.065 1.00 1.00 H new ATOM 0 HB2 ASP A 8 13.713 -3.262 -0.577 1.00 1.00 H new ATOM 0 HB3 ASP A 8 12.261 -2.599 0.146 1.00 1.00 H new ATOM 106 N CYS A 9 12.214 -0.747 1.940 1.00 1.00 N ATOM 107 CA CYS A 9 11.289 0.253 2.540 1.00 1.00 C ATOM 108 C CYS A 9 11.805 1.181 3.644 1.00 1.00 C ATOM 109 O CYS A 9 11.055 1.829 4.353 1.00 1.00 O ATOM 110 CB CYS A 9 10.038 -0.472 2.987 1.00 1.00 C ATOM 111 SG CYS A 9 9.886 -1.701 4.297 1.00 1.00 S ATOM 0 H CYS A 9 12.055 -1.717 2.213 1.00 1.00 H new ATOM 0 HA CYS A 9 11.116 0.968 1.736 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.330 0.314 3.249 1.00 1.00 H new ATOM 0 HB3 CYS A 9 9.655 -0.960 2.091 1.00 1.00 H new ATOM 116 N TYR A 10 13.098 1.207 3.736 1.00 1.00 N ATOM 117 CA TYR A 10 13.800 2.065 4.740 1.00 1.00 C ATOM 118 C TYR A 10 13.698 3.556 4.384 1.00 1.00 C ATOM 119 O TYR A 10 13.685 4.400 5.258 1.00 1.00 O ATOM 120 CB TYR A 10 15.259 1.665 4.801 1.00 1.00 C ATOM 121 CG TYR A 10 15.510 0.564 5.866 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.493 -0.190 6.421 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.803 0.343 6.302 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.766 -1.138 7.380 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.073 -0.594 7.263 1.00 1.00 C ATOM 126 CZ TYR A 10 16.057 -1.348 7.810 1.00 1.00 C ATOM 127 OH TYR A 10 16.334 -2.295 8.775 1.00 1.00 O ATOM 0 H TYR A 10 13.721 0.657 3.144 1.00 1.00 H new ATOM 0 HA TYR A 10 13.320 1.916 5.707 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.578 1.305 3.823 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.867 2.540 5.032 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.474 -0.033 6.099 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.613 0.918 5.878 1.00 1.00 H new ATOM 0 HE1 TYR A 10 13.960 -1.723 7.799 1.00 1.00 H new ATOM 0 HE2 TYR A 10 18.090 -0.744 7.595 1.00 1.00 H new ATOM 0 HH TYR A 10 17.297 -2.307 8.955 1.00 1.00 H new ATOM 137 N ALA A 11 13.637 3.832 3.107 1.00 1.00 N ATOM 138 CA ALA A 11 13.535 5.249 2.630 1.00 1.00 C ATOM 139 C ALA A 11 12.152 5.875 2.957 1.00 1.00 C ATOM 140 O ALA A 11 12.118 6.994 3.435 1.00 1.00 O ATOM 141 CB ALA A 11 13.784 5.269 1.110 1.00 1.00 C ATOM 0 H ALA A 11 13.653 3.132 2.366 1.00 1.00 H new ATOM 0 HA ALA A 11 14.283 5.848 3.148 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.714 6.293 0.743 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.778 4.875 0.899 1.00 1.00 H new ATOM 0 HB3 ALA A 11 13.036 4.653 0.611 1.00 1.00 H new ATOM 147 N PRO A 12 11.054 5.178 2.713 1.00 1.00 N ATOM 148 CA PRO A 12 9.694 5.670 3.059 1.00 1.00 C ATOM 149 C PRO A 12 9.656 5.579 4.579 1.00 1.00 C ATOM 150 O PRO A 12 9.224 6.513 5.215 1.00 1.00 O ATOM 151 CB PRO A 12 8.741 4.724 2.334 1.00 1.00 C ATOM 152 CG PRO A 12 9.509 3.402 2.398 1.00 1.00 C ATOM 153 CD PRO A 12 10.970 3.831 2.098 1.00 1.00 C ATOM 0 HA PRO A 12 9.427 6.686 2.767 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.772 4.659 2.830 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.553 5.039 1.308 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.420 2.931 3.377 1.00 1.00 H new ATOM 0 HG3 PRO A 12 9.140 2.685 1.664 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.691 3.141 2.536 1.00 1.00 H new ATOM 0 HD3 PRO A 12 11.170 3.863 1.027 1.00 1.00 H new ATOM 161 N CYS A 13 10.097 4.457 5.104 1.00 1.00 N ATOM 162 CA CYS A 13 10.125 4.260 6.613 1.00 1.00 C ATOM 163 C CYS A 13 10.604 5.541 7.306 1.00 1.00 C ATOM 164 O CYS A 13 9.974 6.112 8.179 1.00 1.00 O ATOM 165 CB CYS A 13 11.086 3.130 6.934 1.00 1.00 C ATOM 166 SG CYS A 13 11.927 3.006 8.532 1.00 1.00 S ATOM 0 H CYS A 13 10.441 3.664 4.563 1.00 1.00 H new ATOM 0 HA CYS A 13 9.122 4.022 6.968 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.534 2.200 6.797 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.864 3.154 6.171 1.00 1.00 H new ATOM 171 N ARG A 14 11.760 5.899 6.826 1.00 1.00 N ATOM 172 CA ARG A 14 12.487 7.117 7.295 1.00 1.00 C ATOM 173 C ARG A 14 11.620 8.361 7.067 1.00 1.00 C ATOM 174 O ARG A 14 11.266 9.046 8.006 1.00 1.00 O ATOM 175 CB ARG A 14 13.793 7.208 6.527 1.00 1.00 C ATOM 176 CG ARG A 14 14.610 8.382 6.926 1.00 1.00 C ATOM 177 CD ARG A 14 15.952 8.387 6.173 1.00 1.00 C ATOM 178 NE ARG A 14 16.723 9.586 6.616 1.00 1.00 N ATOM 179 CZ ARG A 14 17.883 9.436 7.199 1.00 1.00 C ATOM 180 NH1 ARG A 14 17.918 9.179 8.477 1.00 1.00 N ATOM 181 NH2 ARG A 14 18.967 9.552 6.482 1.00 1.00 N ATOM 0 H ARG A 14 12.252 5.379 6.100 1.00 1.00 H new ATOM 0 HA ARG A 14 12.698 7.055 8.363 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.369 6.297 6.689 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.579 7.265 5.460 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.064 9.301 6.714 1.00 1.00 H new ATOM 0 HG3 ARG A 14 14.790 8.359 8.001 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.511 7.475 6.383 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.785 8.417 5.096 1.00 1.00 H new ATOM 0 HE ARG A 14 16.345 10.521 6.464 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.049 9.098 9.005 1.00 1.00 H new ATOM 0 HH12 ARG A 14 18.814 9.059 8.949 1.00 1.00 H new ATOM 0 HH21 ARG A 14 18.900 9.756 5.485 1.00 1.00 H new ATOM 0 HH22 ARG A 14 19.882 9.438 6.919 1.00 1.00 H new ATOM 195 N LYS A 15 11.318 8.593 5.812 1.00 1.00 N ATOM 196 CA LYS A 15 10.478 9.760 5.390 1.00 1.00 C ATOM 197 C LYS A 15 9.248 9.961 6.296 1.00 1.00 C ATOM 198 O LYS A 15 8.914 11.065 6.678 1.00 1.00 O ATOM 199 CB LYS A 15 10.032 9.523 3.928 1.00 1.00 C ATOM 200 CG LYS A 15 9.230 10.741 3.401 1.00 1.00 C ATOM 201 CD LYS A 15 8.776 10.513 1.935 1.00 1.00 C ATOM 202 CE LYS A 15 7.803 9.315 1.818 1.00 1.00 C ATOM 203 NZ LYS A 15 6.607 9.522 2.682 1.00 1.00 N ATOM 0 H LYS A 15 11.628 8.004 5.039 1.00 1.00 H new ATOM 0 HA LYS A 15 11.074 10.668 5.476 1.00 1.00 H new ATOM 0 HB2 LYS A 15 10.905 9.355 3.298 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.419 8.624 3.870 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.359 10.909 4.034 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.845 11.639 3.460 1.00 1.00 H new ATOM 0 HD2 LYS A 15 8.291 11.414 1.560 1.00 1.00 H new ATOM 0 HD3 LYS A 15 9.649 10.336 1.307 1.00 1.00 H new ATOM 0 HE2 LYS A 15 7.492 9.193 0.781 1.00 1.00 H new ATOM 0 HE3 LYS A 15 8.313 8.396 2.108 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 5.866 8.841 2.418 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 6.870 9.380 3.678 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 6.249 10.490 2.553 1.00 1.00 H new ATOM 217 N GLN A 16 8.625 8.852 6.599 1.00 1.00 N ATOM 218 CA GLN A 16 7.408 8.823 7.455 1.00 1.00 C ATOM 219 C GLN A 16 7.704 9.142 8.916 1.00 1.00 C ATOM 220 O GLN A 16 7.299 10.162 9.441 1.00 1.00 O ATOM 221 CB GLN A 16 6.767 7.409 7.382 1.00 1.00 C ATOM 222 CG GLN A 16 5.434 7.363 8.162 1.00 1.00 C ATOM 223 CD GLN A 16 4.909 5.922 8.161 1.00 1.00 C ATOM 224 OE1 GLN A 16 4.567 5.366 7.137 1.00 1.00 O ATOM 225 NE2 GLN A 16 4.832 5.276 9.296 1.00 1.00 N ATOM 0 H GLN A 16 8.924 7.933 6.274 1.00 1.00 H new ATOM 0 HA GLN A 16 6.733 9.590 7.076 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.592 7.139 6.341 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.457 6.672 7.791 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.583 7.709 9.185 1.00 1.00 H new ATOM 0 HG3 GLN A 16 4.705 8.030 7.703 1.00 1.00 H new ATOM 0 HE21 GLN A 16 5.116 5.732 10.163 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.488 4.316 9.314 1.00 1.00 H new ATOM 234 N THR A 17 8.418 8.219 9.500 1.00 1.00 N ATOM 235 CA THR A 17 8.816 8.292 10.918 1.00 1.00 C ATOM 236 C THR A 17 10.292 7.999 11.221 1.00 1.00 C ATOM 237 O THR A 17 10.934 8.782 11.894 1.00 1.00 O ATOM 238 CB THR A 17 7.846 7.321 11.639 1.00 1.00 C ATOM 239 OG1 THR A 17 8.353 7.104 12.950 1.00 1.00 O ATOM 240 CG2 THR A 17 7.794 5.931 10.947 1.00 1.00 C ATOM 0 H THR A 17 8.752 7.383 9.021 1.00 1.00 H new ATOM 0 HA THR A 17 8.738 9.320 11.273 1.00 1.00 H new ATOM 0 HB THR A 17 6.850 7.763 11.627 1.00 1.00 H new ATOM 0 HG1 THR A 17 8.387 6.142 13.132 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.103 5.282 11.485 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.455 6.049 9.918 1.00 1.00 H new ATOM 0 HG23 THR A 17 8.788 5.485 10.952 1.00 1.00 H new ATOM 248 N GLY A 18 10.784 6.893 10.723 1.00 1.00 N ATOM 249 CA GLY A 18 12.208 6.517 10.973 1.00 1.00 C ATOM 250 C GLY A 18 12.184 5.266 11.844 1.00 1.00 C ATOM 251 O GLY A 18 12.532 5.297 13.006 1.00 1.00 O ATOM 0 H GLY A 18 10.258 6.232 10.152 1.00 1.00 H new ATOM 0 HA2 GLY A 18 12.728 6.325 10.035 1.00 1.00 H new ATOM 0 HA3 GLY A 18 12.740 7.326 11.473 1.00 1.00 H new ATOM 255 N CYS A 19 11.762 4.201 11.218 1.00 1.00 N ATOM 256 CA CYS A 19 11.667 2.882 11.908 1.00 1.00 C ATOM 257 C CYS A 19 13.069 2.224 11.894 1.00 1.00 C ATOM 258 O CYS A 19 13.792 2.396 10.931 1.00 1.00 O ATOM 259 CB CYS A 19 10.653 2.022 11.134 1.00 1.00 C ATOM 260 SG CYS A 19 11.184 1.404 9.513 1.00 1.00 S ATOM 0 H CYS A 19 11.474 4.189 10.240 1.00 1.00 H new ATOM 0 HA CYS A 19 11.338 2.988 12.942 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.388 1.166 11.755 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.745 2.608 10.994 1.00 1.00 H new ATOM 265 N PRO A 20 13.434 1.498 12.933 1.00 1.00 N ATOM 266 CA PRO A 20 14.706 0.717 12.965 1.00 1.00 C ATOM 267 C PRO A 20 14.720 -0.253 11.786 1.00 1.00 C ATOM 268 O PRO A 20 15.573 -0.189 10.922 1.00 1.00 O ATOM 269 CB PRO A 20 14.702 0.053 14.355 1.00 1.00 C ATOM 270 CG PRO A 20 13.192 0.000 14.722 1.00 1.00 C ATOM 271 CD PRO A 20 12.661 1.333 14.199 1.00 1.00 C ATOM 0 HA PRO A 20 15.618 1.303 12.848 1.00 1.00 H new ATOM 0 HB2 PRO A 20 15.144 -0.943 14.326 1.00 1.00 H new ATOM 0 HB3 PRO A 20 15.272 0.634 15.080 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.692 -0.846 14.250 1.00 1.00 H new ATOM 0 HG3 PRO A 20 13.042 -0.100 15.797 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.586 1.302 14.020 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.845 2.148 14.899 1.00 1.00 H new ATOM 279 N ASN A 21 13.752 -1.130 11.813 1.00 1.00 N ATOM 280 CA ASN A 21 13.575 -2.164 10.774 1.00 1.00 C ATOM 281 C ASN A 21 12.129 -2.009 10.285 1.00 1.00 C ATOM 282 O ASN A 21 11.332 -1.367 10.941 1.00 1.00 O ATOM 283 CB ASN A 21 13.832 -3.546 11.413 1.00 1.00 C ATOM 284 CG ASN A 21 13.863 -4.641 10.338 1.00 1.00 C ATOM 285 OD1 ASN A 21 12.861 -5.006 9.760 1.00 1.00 O ATOM 286 ND2 ASN A 21 15.008 -5.190 10.038 1.00 1.00 N ATOM 0 H ASN A 21 13.049 -1.165 12.552 1.00 1.00 H new ATOM 0 HA ASN A 21 14.264 -2.066 9.935 1.00 1.00 H new ATOM 0 HB2 ASN A 21 14.779 -3.532 11.953 1.00 1.00 H new ATOM 0 HB3 ASN A 21 13.052 -3.766 12.142 1.00 1.00 H new ATOM 0 HD21 ASN A 21 15.053 -5.917 9.324 1.00 1.00 H new ATOM 0 HD22 ASN A 21 15.858 -4.892 10.517 1.00 1.00 H new ATOM 293 N ALA A 22 11.822 -2.587 9.155 1.00 1.00 N ATOM 294 CA ALA A 22 10.437 -2.492 8.595 1.00 1.00 C ATOM 295 C ALA A 22 9.890 -3.873 8.210 1.00 1.00 C ATOM 296 O ALA A 22 10.636 -4.828 8.116 1.00 1.00 O ATOM 297 CB ALA A 22 10.496 -1.580 7.375 1.00 1.00 C ATOM 0 H ALA A 22 12.476 -3.127 8.588 1.00 1.00 H new ATOM 0 HA ALA A 22 9.762 -2.086 9.348 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.500 -1.488 6.941 1.00 1.00 H new ATOM 0 HB2 ALA A 22 10.853 -0.595 7.674 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.176 -2.004 6.636 1.00 1.00 H new ATOM 303 N LYS A 23 8.597 -3.929 7.998 1.00 1.00 N ATOM 304 CA LYS A 23 7.936 -5.224 7.610 1.00 1.00 C ATOM 305 C LYS A 23 7.507 -4.999 6.149 1.00 1.00 C ATOM 306 O LYS A 23 6.427 -4.528 5.855 1.00 1.00 O ATOM 307 CB LYS A 23 6.715 -5.473 8.527 1.00 1.00 C ATOM 308 CG LYS A 23 6.338 -6.975 8.651 1.00 1.00 C ATOM 309 CD LYS A 23 5.993 -7.652 7.295 1.00 1.00 C ATOM 310 CE LYS A 23 7.230 -8.339 6.680 1.00 1.00 C ATOM 311 NZ LYS A 23 6.821 -9.131 5.487 1.00 1.00 N ATOM 0 H LYS A 23 7.965 -3.132 8.076 1.00 1.00 H new ATOM 0 HA LYS A 23 8.583 -6.095 7.712 1.00 1.00 H new ATOM 0 HB2 LYS A 23 6.927 -5.075 9.519 1.00 1.00 H new ATOM 0 HB3 LYS A 23 5.859 -4.921 8.139 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.167 -7.511 9.113 1.00 1.00 H new ATOM 0 HG3 LYS A 23 5.484 -7.071 9.321 1.00 1.00 H new ATOM 0 HD2 LYS A 23 5.203 -8.388 7.444 1.00 1.00 H new ATOM 0 HD3 LYS A 23 5.607 -6.905 6.601 1.00 1.00 H new ATOM 0 HE2 LYS A 23 7.970 -7.591 6.396 1.00 1.00 H new ATOM 0 HE3 LYS A 23 7.701 -8.990 7.417 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 7.303 -10.052 5.500 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 5.792 -9.279 5.505 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 7.082 -8.616 4.622 1.00 1.00 H new ATOM 325 N CYS A 24 8.410 -5.364 5.278 1.00 1.00 N ATOM 326 CA CYS A 24 8.207 -5.220 3.803 1.00 1.00 C ATOM 327 C CYS A 24 7.490 -6.386 3.123 1.00 1.00 C ATOM 328 O CYS A 24 7.912 -7.521 3.226 1.00 1.00 O ATOM 329 CB CYS A 24 9.577 -5.043 3.180 1.00 1.00 C ATOM 330 SG CYS A 24 9.746 -5.173 1.387 1.00 1.00 S ATOM 0 H CYS A 24 9.310 -5.769 5.536 1.00 1.00 H new ATOM 0 HA CYS A 24 7.549 -4.364 3.653 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.949 -4.062 3.475 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.240 -5.783 3.628 1.00 1.00 H new ATOM 335 N ILE A 25 6.424 -6.043 2.443 1.00 1.00 N ATOM 336 CA ILE A 25 5.600 -7.038 1.712 1.00 1.00 C ATOM 337 C ILE A 25 5.553 -6.565 0.242 1.00 1.00 C ATOM 338 O ILE A 25 5.635 -5.378 -0.019 1.00 1.00 O ATOM 339 CB ILE A 25 4.166 -7.078 2.322 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.254 -7.022 3.889 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.525 -8.428 1.916 1.00 1.00 C ATOM 342 CD1 ILE A 25 2.877 -6.711 4.499 1.00 1.00 C ATOM 0 H ILE A 25 6.086 -5.084 2.366 1.00 1.00 H new ATOM 0 HA ILE A 25 6.017 -8.042 1.784 1.00 1.00 H new ATOM 0 HB ILE A 25 3.580 -6.232 1.963 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.620 -7.974 4.272 1.00 1.00 H new ATOM 0 HG13 ILE A 25 4.972 -6.259 4.191 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.517 -8.491 2.327 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.478 -8.496 0.829 1.00 1.00 H new ATOM 0 HG23 ILE A 25 4.127 -9.249 2.306 1.00 1.00 H new ATOM 0 HD11 ILE A 25 2.960 -6.677 5.585 1.00 1.00 H new ATOM 0 HD12 ILE A 25 2.525 -5.747 4.131 1.00 1.00 H new ATOM 0 HD13 ILE A 25 2.169 -7.489 4.213 1.00 1.00 H new ATOM 354 N ASN A 26 5.393 -7.503 -0.646 1.00 1.00 N ATOM 355 CA ASN A 26 5.341 -7.161 -2.109 1.00 1.00 C ATOM 356 C ASN A 26 4.071 -6.400 -2.508 1.00 1.00 C ATOM 357 O ASN A 26 3.814 -6.161 -3.671 1.00 1.00 O ATOM 358 CB ASN A 26 5.445 -8.471 -2.907 1.00 1.00 C ATOM 359 CG ASN A 26 6.786 -9.147 -2.582 1.00 1.00 C ATOM 360 OD1 ASN A 26 7.847 -8.605 -2.828 1.00 1.00 O ATOM 361 ND2 ASN A 26 6.781 -10.326 -2.026 1.00 1.00 N ATOM 0 H ASN A 26 5.295 -8.495 -0.430 1.00 1.00 H new ATOM 0 HA ASN A 26 6.173 -6.493 -2.331 1.00 1.00 H new ATOM 0 HB2 ASN A 26 4.618 -9.134 -2.653 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.374 -8.268 -3.976 1.00 1.00 H new ATOM 0 HD21 ASN A 26 7.662 -10.787 -1.800 1.00 1.00 H new ATOM 0 HD22 ASN A 26 5.896 -10.787 -1.816 1.00 1.00 H new ATOM 368 N LYS A 27 3.319 -6.051 -1.500 1.00 1.00 N ATOM 369 CA LYS A 27 2.060 -5.306 -1.631 1.00 1.00 C ATOM 370 C LYS A 27 2.317 -3.926 -1.017 1.00 1.00 C ATOM 371 O LYS A 27 1.944 -2.911 -1.573 1.00 1.00 O ATOM 372 CB LYS A 27 0.955 -6.008 -0.843 1.00 1.00 C ATOM 373 CG LYS A 27 1.018 -7.571 -0.909 1.00 1.00 C ATOM 374 CD LYS A 27 1.174 -8.158 -2.335 1.00 1.00 C ATOM 375 CE LYS A 27 0.218 -7.473 -3.296 1.00 1.00 C ATOM 376 NZ LYS A 27 0.179 -8.196 -4.597 1.00 1.00 N ATOM 0 H LYS A 27 3.556 -6.274 -0.533 1.00 1.00 H new ATOM 0 HA LYS A 27 1.747 -5.238 -2.673 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.013 -5.696 0.200 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.012 -5.678 -1.221 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.853 -7.913 -0.298 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.110 -7.976 -0.462 1.00 1.00 H new ATOM 0 HD2 LYS A 27 2.200 -8.028 -2.678 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.977 -9.230 -2.318 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.781 -7.439 -2.862 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.531 -6.441 -3.456 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.479 -7.714 -5.242 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.130 -8.206 -5.017 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.141 -9.173 -4.442 1.00 1.00 H new ATOM 390 N SER A 28 2.949 -3.958 0.116 1.00 1.00 N ATOM 391 CA SER A 28 3.280 -2.706 0.865 1.00 1.00 C ATOM 392 C SER A 28 4.199 -3.026 2.041 1.00 1.00 C ATOM 393 O SER A 28 4.381 -4.177 2.387 1.00 1.00 O ATOM 394 CB SER A 28 1.978 -2.057 1.387 1.00 1.00 C ATOM 395 OG SER A 28 1.366 -3.068 2.178 1.00 1.00 O ATOM 0 H SER A 28 3.260 -4.816 0.571 1.00 1.00 H new ATOM 0 HA SER A 28 3.790 -2.014 0.194 1.00 1.00 H new ATOM 0 HB2 SER A 28 2.188 -1.165 1.977 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.331 -1.750 0.565 1.00 1.00 H new ATOM 0 HG SER A 28 0.525 -2.728 2.550 1.00 1.00 H new ATOM 401 N CYS A 29 4.749 -1.998 2.628 1.00 1.00 N ATOM 402 CA CYS A 29 5.652 -2.171 3.791 1.00 1.00 C ATOM 403 C CYS A 29 4.970 -1.623 5.034 1.00 1.00 C ATOM 404 O CYS A 29 3.982 -0.916 4.948 1.00 1.00 O ATOM 405 CB CYS A 29 6.943 -1.424 3.574 1.00 1.00 C ATOM 406 SG CYS A 29 8.067 -1.131 4.969 1.00 1.00 S ATOM 0 H CYS A 29 4.605 -1.030 2.342 1.00 1.00 H new ATOM 0 HA CYS A 29 5.871 -3.232 3.912 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.506 -1.963 2.812 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.688 -0.451 3.153 1.00 1.00 H new ATOM 411 N LYS A 30 5.533 -1.976 6.156 1.00 1.00 N ATOM 412 CA LYS A 30 4.977 -1.520 7.463 1.00 1.00 C ATOM 413 C LYS A 30 6.124 -0.929 8.286 1.00 1.00 C ATOM 414 O LYS A 30 7.279 -1.252 8.073 1.00 1.00 O ATOM 415 CB LYS A 30 4.358 -2.722 8.193 1.00 1.00 C ATOM 416 CG LYS A 30 3.360 -2.247 9.272 1.00 1.00 C ATOM 417 CD LYS A 30 2.742 -3.452 10.024 1.00 1.00 C ATOM 418 CE LYS A 30 3.815 -4.202 10.843 1.00 1.00 C ATOM 419 NZ LYS A 30 3.183 -5.322 11.596 1.00 1.00 N ATOM 0 H LYS A 30 6.362 -2.566 6.225 1.00 1.00 H new ATOM 0 HA LYS A 30 4.204 -0.766 7.316 1.00 1.00 H new ATOM 0 HB2 LYS A 30 3.848 -3.366 7.477 1.00 1.00 H new ATOM 0 HB3 LYS A 30 5.145 -3.319 8.655 1.00 1.00 H new ATOM 0 HG2 LYS A 30 3.869 -1.593 9.981 1.00 1.00 H new ATOM 0 HG3 LYS A 30 2.569 -1.659 8.807 1.00 1.00 H new ATOM 0 HD2 LYS A 30 1.950 -3.104 10.687 1.00 1.00 H new ATOM 0 HD3 LYS A 30 2.282 -4.134 9.309 1.00 1.00 H new ATOM 0 HE2 LYS A 30 4.588 -4.589 10.179 1.00 1.00 H new ATOM 0 HE3 LYS A 30 4.303 -3.516 11.535 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 3.909 -5.824 12.146 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 2.461 -4.943 12.241 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 2.737 -5.982 10.927 1.00 1.00 H new ATOM 433 N CYS A 31 5.736 -0.094 9.214 1.00 1.00 N ATOM 434 CA CYS A 31 6.711 0.570 10.116 1.00 1.00 C ATOM 435 C CYS A 31 6.734 -0.069 11.497 1.00 1.00 C ATOM 436 O CYS A 31 5.830 -0.786 11.875 1.00 1.00 O ATOM 437 CB CYS A 31 6.318 2.050 10.278 1.00 1.00 C ATOM 438 SG CYS A 31 6.926 2.849 11.785 1.00 1.00 S ATOM 0 H CYS A 31 4.762 0.158 9.385 1.00 1.00 H new ATOM 0 HA CYS A 31 7.700 0.466 9.669 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.690 2.604 9.417 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.231 2.125 10.260 1.00 1.00 H new ATOM 443 N TYR A 32 7.801 0.209 12.194 1.00 1.00 N ATOM 444 CA TYR A 32 8.039 -0.280 13.552 1.00 1.00 C ATOM 445 C TYR A 32 7.996 0.962 14.384 1.00 1.00 C ATOM 446 O TYR A 32 7.033 1.199 15.087 1.00 1.00 O ATOM 447 CB TYR A 32 9.397 -0.979 13.464 1.00 1.00 C ATOM 448 CG TYR A 32 9.438 -2.457 13.904 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.361 -3.143 14.443 1.00 1.00 C ATOM 450 CD2 TYR A 32 10.628 -3.139 13.723 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.480 -4.473 14.791 1.00 1.00 C ATOM 452 CE2 TYR A 32 10.747 -4.465 14.072 1.00 1.00 C ATOM 453 CZ TYR A 32 9.672 -5.141 14.606 1.00 1.00 C ATOM 454 OH TYR A 32 9.790 -6.472 14.954 1.00 1.00 O ATOM 0 H TYR A 32 8.556 0.795 11.838 1.00 1.00 H new ATOM 0 HA TYR A 32 7.338 -0.993 13.985 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.745 -0.920 12.433 1.00 1.00 H new ATOM 0 HB3 TYR A 32 10.108 -0.421 14.073 1.00 1.00 H new ATOM 0 HD1 TYR A 32 7.421 -2.632 14.592 1.00 1.00 H new ATOM 0 HD2 TYR A 32 11.477 -2.622 13.301 1.00 1.00 H new ATOM 0 HE1 TYR A 32 7.633 -4.995 15.211 1.00 1.00 H new ATOM 0 HE2 TYR A 32 11.687 -4.977 13.927 1.00 1.00 H new ATOM 0 HH TYR A 32 10.698 -6.783 14.755 1.00 1.00 H new ATOM 464 N GLY A 33 9.055 1.708 14.261 1.00 1.00 N ATOM 465 CA GLY A 33 9.256 2.977 14.945 1.00 1.00 C ATOM 466 C GLY A 33 7.986 3.648 15.480 1.00 1.00 C ATOM 467 O GLY A 33 7.681 3.579 16.654 1.00 1.00 O ATOM 0 H GLY A 33 9.839 1.450 13.662 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.939 2.816 15.779 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.748 3.666 14.258 1.00 1.00 H new ATOM 471 N CYS A 34 7.320 4.264 14.529 1.00 1.00 N ATOM 472 CA CYS A 34 6.030 5.014 14.695 1.00 1.00 C ATOM 473 C CYS A 34 5.334 4.873 16.065 1.00 1.00 C ATOM 474 O CYS A 34 4.334 4.204 16.219 1.00 1.00 O ATOM 475 CB CYS A 34 5.136 4.532 13.527 1.00 1.00 C ATOM 476 SG CYS A 34 5.368 2.794 13.073 1.00 1.00 S ATOM 0 H CYS A 34 7.652 4.275 13.565 1.00 1.00 H new ATOM 0 HA CYS A 34 6.231 6.085 14.668 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.092 4.688 13.797 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.335 5.153 12.653 1.00 1.00 H new