USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=13 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 7 LYS NZ :NH3+ -172:sc= 0.653 (180deg=-0.0288) USER MOD Set 1.2: A 10 TYR OH : rot 165:sc= 0.614 USER MOD Set 1.3: A 21 ASN :FLIP amide:sc= 0.553 F(o=0.55,f=1.8) USER MOD Single : A 2 SER OG : rot 105:sc= 0.542 USER MOD Single : A 4 THR OG1 : rot 88:sc= 0.055 USER MOD Single : A 6 SER OG : rot -92:sc= 0.245 USER MOD Single : A 15 LYS NZ :NH3+ -167:sc= -0.0374 (180deg=-0.263) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.528 F(o=-1.9,f=-0.53) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 168:sc= -0.0154 (180deg=-0.26) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= -0.101 (180deg=-0.557) USER MOD Single : A 28 SER OG : rot -11:sc= 0.536 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 3.681 -1.112 -2.286 1.00 1.00 N ATOM 20 CA SER A 2 4.506 -2.304 -2.666 1.00 1.00 C ATOM 21 C SER A 2 6.013 -2.071 -2.531 1.00 1.00 C ATOM 22 O SER A 2 6.546 -1.135 -3.093 1.00 1.00 O ATOM 23 CB SER A 2 4.156 -2.672 -4.118 1.00 1.00 C ATOM 24 OG SER A 2 5.006 -3.763 -4.444 1.00 1.00 O ATOM 0 HA SER A 2 4.270 -3.115 -1.977 1.00 1.00 H new ATOM 0 HB2 SER A 2 3.106 -2.950 -4.211 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.323 -1.829 -4.789 1.00 1.00 H new ATOM 0 HG SER A 2 4.488 -4.595 -4.437 1.00 1.00 H new ATOM 30 N CYS A 3 6.636 -2.945 -1.780 1.00 1.00 N ATOM 31 CA CYS A 3 8.117 -2.834 -1.568 1.00 1.00 C ATOM 32 C CYS A 3 8.759 -4.165 -1.983 1.00 1.00 C ATOM 33 O CYS A 3 8.078 -5.023 -2.510 1.00 1.00 O ATOM 34 CB CYS A 3 8.348 -2.528 -0.093 1.00 1.00 C ATOM 35 SG CYS A 3 7.566 -3.710 1.003 1.00 1.00 S ATOM 0 H CYS A 3 6.187 -3.728 -1.305 1.00 1.00 H new ATOM 0 HA CYS A 3 8.565 -2.039 -2.165 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.420 -2.512 0.105 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.969 -1.530 0.128 1.00 1.00 H new ATOM 40 N THR A 4 10.040 -4.313 -1.749 1.00 1.00 N ATOM 41 CA THR A 4 10.732 -5.584 -2.131 1.00 1.00 C ATOM 42 C THR A 4 11.329 -6.269 -0.896 1.00 1.00 C ATOM 43 O THR A 4 11.177 -7.462 -0.717 1.00 1.00 O ATOM 44 CB THR A 4 11.846 -5.244 -3.145 1.00 1.00 C ATOM 45 OG1 THR A 4 11.189 -4.582 -4.218 1.00 1.00 O ATOM 46 CG2 THR A 4 12.429 -6.517 -3.793 1.00 1.00 C ATOM 0 H THR A 4 10.636 -3.610 -1.311 1.00 1.00 H new ATOM 0 HA THR A 4 10.015 -6.273 -2.578 1.00 1.00 H new ATOM 0 HB THR A 4 12.630 -4.680 -2.641 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.141 -3.621 -4.030 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.210 -6.240 -4.501 1.00 1.00 H new ATOM 0 HG22 THR A 4 12.851 -7.158 -3.019 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.638 -7.053 -4.317 1.00 1.00 H new ATOM 54 N GLY A 5 11.988 -5.480 -0.090 1.00 1.00 N ATOM 55 CA GLY A 5 12.627 -5.999 1.144 1.00 1.00 C ATOM 56 C GLY A 5 12.584 -4.955 2.261 1.00 1.00 C ATOM 57 O GLY A 5 12.045 -3.874 2.094 1.00 1.00 O ATOM 0 H GLY A 5 12.110 -4.479 -0.242 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.117 -6.906 1.469 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.661 -6.272 0.936 1.00 1.00 H new ATOM 61 N SER A 6 13.160 -5.317 3.380 1.00 1.00 N ATOM 62 CA SER A 6 13.199 -4.389 4.554 1.00 1.00 C ATOM 63 C SER A 6 13.808 -3.073 4.053 1.00 1.00 C ATOM 64 O SER A 6 13.204 -2.030 4.175 1.00 1.00 O ATOM 65 CB SER A 6 14.069 -5.004 5.659 1.00 1.00 C ATOM 66 OG SER A 6 13.379 -6.194 6.010 1.00 1.00 O ATOM 0 H SER A 6 13.608 -6.221 3.532 1.00 1.00 H new ATOM 0 HA SER A 6 12.206 -4.217 4.968 1.00 1.00 H new ATOM 0 HB2 SER A 6 15.077 -5.216 5.303 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.167 -4.332 6.512 1.00 1.00 H new ATOM 0 HG SER A 6 12.766 -6.010 6.752 1.00 1.00 H new ATOM 72 N LYS A 7 14.991 -3.180 3.500 1.00 1.00 N ATOM 73 CA LYS A 7 15.736 -1.998 2.949 1.00 1.00 C ATOM 74 C LYS A 7 14.847 -1.138 2.040 1.00 1.00 C ATOM 75 O LYS A 7 14.987 0.052 1.983 1.00 1.00 O ATOM 76 CB LYS A 7 16.959 -2.532 2.183 1.00 1.00 C ATOM 77 CG LYS A 7 18.156 -2.855 3.136 1.00 1.00 C ATOM 78 CD LYS A 7 17.833 -3.840 4.305 1.00 1.00 C ATOM 79 CE LYS A 7 17.199 -3.110 5.521 1.00 1.00 C ATOM 80 NZ LYS A 7 17.110 -4.042 6.683 1.00 1.00 N ATOM 0 H LYS A 7 15.489 -4.065 3.404 1.00 1.00 H new ATOM 0 HA LYS A 7 16.053 -1.350 3.766 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.679 -3.432 1.636 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.273 -1.795 1.444 1.00 1.00 H new ATOM 0 HG2 LYS A 7 18.968 -3.275 2.543 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.523 -1.921 3.561 1.00 1.00 H new ATOM 0 HD2 LYS A 7 17.151 -4.613 3.950 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.748 -4.342 4.620 1.00 1.00 H new ATOM 0 HE2 LYS A 7 17.799 -2.240 5.787 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.206 -2.745 5.260 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 16.565 -3.594 7.447 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 16.636 -4.920 6.389 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 18.067 -4.263 7.025 1.00 1.00 H new ATOM 94 N ASP A 8 13.953 -1.799 1.350 1.00 1.00 N ATOM 95 CA ASP A 8 13.019 -1.082 0.431 1.00 1.00 C ATOM 96 C ASP A 8 12.088 -0.277 1.349 1.00 1.00 C ATOM 97 O ASP A 8 11.836 0.874 1.120 1.00 1.00 O ATOM 98 CB ASP A 8 12.222 -2.120 -0.366 1.00 1.00 C ATOM 99 CG ASP A 8 11.436 -1.474 -1.523 1.00 1.00 C ATOM 100 OD1 ASP A 8 10.640 -0.594 -1.236 1.00 1.00 O ATOM 101 OD2 ASP A 8 11.672 -1.907 -2.638 1.00 1.00 O ATOM 0 H ASP A 8 13.829 -2.811 1.384 1.00 1.00 H new ATOM 0 HA ASP A 8 13.532 -0.433 -0.279 1.00 1.00 H new ATOM 0 HB2 ASP A 8 12.902 -2.873 -0.765 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.530 -2.636 0.300 1.00 1.00 H new ATOM 106 N CYS A 9 11.618 -0.958 2.364 1.00 1.00 N ATOM 107 CA CYS A 9 10.691 -0.339 3.371 1.00 1.00 C ATOM 108 C CYS A 9 11.407 0.682 4.286 1.00 1.00 C ATOM 109 O CYS A 9 10.762 1.471 4.956 1.00 1.00 O ATOM 110 CB CYS A 9 10.075 -1.494 4.178 1.00 1.00 C ATOM 111 SG CYS A 9 8.717 -1.145 5.321 1.00 1.00 S ATOM 0 H CYS A 9 11.840 -1.937 2.544 1.00 1.00 H new ATOM 0 HA CYS A 9 9.916 0.235 2.862 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.721 -2.240 3.466 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.877 -1.957 4.753 1.00 1.00 H new ATOM 116 N TYR A 10 12.722 0.651 4.280 1.00 1.00 N ATOM 117 CA TYR A 10 13.549 1.592 5.106 1.00 1.00 C ATOM 118 C TYR A 10 13.478 3.027 4.559 1.00 1.00 C ATOM 119 O TYR A 10 13.531 3.971 5.317 1.00 1.00 O ATOM 120 CB TYR A 10 15.013 1.139 5.100 1.00 1.00 C ATOM 121 CG TYR A 10 15.328 0.140 6.236 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.452 -0.850 6.586 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.523 0.238 6.927 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.755 -1.737 7.594 1.00 1.00 C ATOM 125 CE2 TYR A 10 16.827 -0.636 7.940 1.00 1.00 C ATOM 126 CZ TYR A 10 15.944 -1.638 8.281 1.00 1.00 C ATOM 127 OH TYR A 10 16.240 -2.531 9.290 1.00 1.00 O ATOM 0 H TYR A 10 13.269 -0.005 3.722 1.00 1.00 H new ATOM 0 HA TYR A 10 13.150 1.580 6.120 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.243 0.677 4.140 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.660 2.011 5.197 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.510 -0.937 6.065 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.227 1.014 6.665 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.054 -2.518 7.848 1.00 1.00 H new ATOM 0 HE2 TYR A 10 17.762 -0.539 8.472 1.00 1.00 H new ATOM 0 HH TYR A 10 17.195 -2.478 9.504 1.00 1.00 H new ATOM 137 N ALA A 11 13.363 3.145 3.260 1.00 1.00 N ATOM 138 CA ALA A 11 13.287 4.494 2.615 1.00 1.00 C ATOM 139 C ALA A 11 11.985 5.252 2.974 1.00 1.00 C ATOM 140 O ALA A 11 12.067 6.421 3.302 1.00 1.00 O ATOM 141 CB ALA A 11 13.395 4.307 1.088 1.00 1.00 C ATOM 0 H ALA A 11 13.318 2.358 2.612 1.00 1.00 H new ATOM 0 HA ALA A 11 14.110 5.103 2.989 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.342 5.279 0.598 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.345 3.830 0.846 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.575 3.679 0.739 1.00 1.00 H new ATOM 147 N PRO A 12 10.830 4.613 2.919 1.00 1.00 N ATOM 148 CA PRO A 12 9.538 5.237 3.295 1.00 1.00 C ATOM 149 C PRO A 12 9.602 5.326 4.817 1.00 1.00 C ATOM 150 O PRO A 12 9.283 6.357 5.362 1.00 1.00 O ATOM 151 CB PRO A 12 8.471 4.287 2.757 1.00 1.00 C ATOM 152 CG PRO A 12 9.154 2.930 2.940 1.00 1.00 C ATOM 153 CD PRO A 12 10.614 3.206 2.505 1.00 1.00 C ATOM 0 HA PRO A 12 9.322 6.230 2.900 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.539 4.356 3.318 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.231 4.488 1.713 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.100 2.588 3.974 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.690 2.159 2.325 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.315 2.530 2.995 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.745 3.078 1.431 1.00 1.00 H new ATOM 161 N CYS A 13 10.002 4.240 5.448 1.00 1.00 N ATOM 162 CA CYS A 13 10.114 4.238 6.966 1.00 1.00 C ATOM 163 C CYS A 13 10.744 5.550 7.459 1.00 1.00 C ATOM 164 O CYS A 13 10.211 6.296 8.262 1.00 1.00 O ATOM 165 CB CYS A 13 10.997 3.062 7.377 1.00 1.00 C ATOM 166 SG CYS A 13 11.918 3.056 8.936 1.00 1.00 S ATOM 0 H CYS A 13 10.254 3.363 4.993 1.00 1.00 H new ATOM 0 HA CYS A 13 9.122 4.146 7.408 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.360 2.178 7.384 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.727 2.923 6.580 1.00 1.00 H new ATOM 171 N ARG A 14 11.910 5.723 6.900 1.00 1.00 N ATOM 172 CA ARG A 14 12.778 6.908 7.160 1.00 1.00 C ATOM 173 C ARG A 14 12.004 8.185 6.819 1.00 1.00 C ATOM 174 O ARG A 14 11.754 9.008 7.681 1.00 1.00 O ATOM 175 CB ARG A 14 14.020 6.772 6.303 1.00 1.00 C ATOM 176 CG ARG A 14 14.994 7.878 6.497 1.00 1.00 C ATOM 177 CD ARG A 14 16.137 7.789 5.464 1.00 1.00 C ATOM 178 NE ARG A 14 16.837 6.477 5.620 1.00 1.00 N ATOM 179 CZ ARG A 14 16.869 5.628 4.627 1.00 1.00 C ATOM 180 NH1 ARG A 14 17.559 5.926 3.560 1.00 1.00 N ATOM 181 NH2 ARG A 14 16.207 4.512 4.734 1.00 1.00 N ATOM 0 H ARG A 14 12.315 5.058 6.241 1.00 1.00 H new ATOM 0 HA ARG A 14 13.069 6.963 8.209 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.508 5.824 6.531 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.727 6.736 5.254 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.485 8.837 6.402 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.405 7.834 7.506 1.00 1.00 H new ATOM 0 HD2 ARG A 14 15.739 7.885 4.454 1.00 1.00 H new ATOM 0 HD3 ARG A 14 16.840 8.610 5.609 1.00 1.00 H new ATOM 0 HE ARG A 14 17.291 6.244 6.503 1.00 1.00 H new ATOM 0 HH11 ARG A 14 18.063 6.811 3.510 1.00 1.00 H new ATOM 0 HH12 ARG A 14 17.594 5.274 2.777 1.00 1.00 H new ATOM 0 HH21 ARG A 14 15.676 4.313 5.582 1.00 1.00 H new ATOM 0 HH22 ARG A 14 16.219 3.836 3.970 1.00 1.00 H new ATOM 195 N LYS A 15 11.663 8.283 5.558 1.00 1.00 N ATOM 196 CA LYS A 15 10.901 9.448 5.011 1.00 1.00 C ATOM 197 C LYS A 15 9.778 9.911 5.952 1.00 1.00 C ATOM 198 O LYS A 15 9.634 11.089 6.214 1.00 1.00 O ATOM 199 CB LYS A 15 10.317 9.035 3.642 1.00 1.00 C ATOM 200 CG LYS A 15 9.607 10.232 2.962 1.00 1.00 C ATOM 201 CD LYS A 15 8.975 9.802 1.611 1.00 1.00 C ATOM 202 CE LYS A 15 10.049 9.325 0.604 1.00 1.00 C ATOM 203 NZ LYS A 15 11.042 10.404 0.345 1.00 1.00 N ATOM 0 H LYS A 15 11.891 7.575 4.860 1.00 1.00 H new ATOM 0 HA LYS A 15 11.581 10.293 4.907 1.00 1.00 H new ATOM 0 HB2 LYS A 15 11.115 8.666 2.998 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.611 8.216 3.775 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.833 10.625 3.622 1.00 1.00 H new ATOM 0 HG3 LYS A 15 10.322 11.037 2.794 1.00 1.00 H new ATOM 0 HD2 LYS A 15 8.256 9.001 1.784 1.00 1.00 H new ATOM 0 HD3 LYS A 15 8.422 10.639 1.185 1.00 1.00 H new ATOM 0 HE2 LYS A 15 10.556 8.443 0.996 1.00 1.00 H new ATOM 0 HE3 LYS A 15 9.573 9.030 -0.331 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 11.618 10.154 -0.484 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 10.543 11.298 0.163 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 11.659 10.514 1.175 1.00 1.00 H new ATOM 217 N GLN A 16 9.023 8.953 6.428 1.00 1.00 N ATOM 218 CA GLN A 16 7.891 9.252 7.343 1.00 1.00 C ATOM 219 C GLN A 16 8.376 9.694 8.717 1.00 1.00 C ATOM 220 O GLN A 16 8.134 10.808 9.146 1.00 1.00 O ATOM 221 CB GLN A 16 7.007 7.995 7.531 1.00 1.00 C ATOM 222 CG GLN A 16 5.654 8.415 8.148 1.00 1.00 C ATOM 223 CD GLN A 16 4.765 7.184 8.347 1.00 1.00 C ATOM 224 OE1 GLN A 16 4.321 6.915 9.543 1.00 1.00 O flip ATOM 225 NE2 GLN A 16 4.466 6.455 7.421 1.00 1.00 N flip ATOM 0 H GLN A 16 9.149 7.963 6.215 1.00 1.00 H new ATOM 0 HA GLN A 16 7.321 10.061 6.886 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.846 7.502 6.572 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.509 7.276 8.179 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.819 8.913 9.104 1.00 1.00 H new ATOM 0 HG3 GLN A 16 5.155 9.133 7.497 1.00 1.00 H new ATOM 0 HE21 GLN A 16 4.808 6.657 6.482 1.00 1.00 H new ATOM 0 HE22 GLN A 16 3.873 5.641 7.583 1.00 1.00 H new ATOM 234 N THR A 17 9.054 8.774 9.354 1.00 1.00 N ATOM 235 CA THR A 17 9.596 9.000 10.707 1.00 1.00 C ATOM 236 C THR A 17 11.025 8.502 10.962 1.00 1.00 C ATOM 237 O THR A 17 11.846 9.249 11.462 1.00 1.00 O ATOM 238 CB THR A 17 8.564 8.345 11.661 1.00 1.00 C ATOM 239 OG1 THR A 17 9.149 8.328 12.955 1.00 1.00 O ATOM 240 CG2 THR A 17 8.272 6.869 11.283 1.00 1.00 C ATOM 0 H THR A 17 9.255 7.850 8.971 1.00 1.00 H new ATOM 0 HA THR A 17 9.717 10.071 10.869 1.00 1.00 H new ATOM 0 HB THR A 17 7.634 8.911 11.606 1.00 1.00 H new ATOM 0 HG1 THR A 17 8.524 7.921 13.591 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.544 6.452 11.979 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.872 6.825 10.270 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.195 6.291 11.334 1.00 1.00 H new ATOM 248 N GLY A 18 11.279 7.265 10.614 1.00 1.00 N ATOM 249 CA GLY A 18 12.634 6.676 10.834 1.00 1.00 C ATOM 250 C GLY A 18 12.469 5.577 11.877 1.00 1.00 C ATOM 251 O GLY A 18 12.930 5.694 12.997 1.00 1.00 O ATOM 0 H GLY A 18 10.601 6.635 10.185 1.00 1.00 H new ATOM 0 HA2 GLY A 18 13.036 6.271 9.905 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.335 7.436 11.180 1.00 1.00 H new ATOM 255 N CYS A 19 11.806 4.536 11.451 1.00 1.00 N ATOM 256 CA CYS A 19 11.541 3.357 12.331 1.00 1.00 C ATOM 257 C CYS A 19 12.882 2.620 12.575 1.00 1.00 C ATOM 258 O CYS A 19 13.765 2.717 11.747 1.00 1.00 O ATOM 259 CB CYS A 19 10.538 2.456 11.597 1.00 1.00 C ATOM 260 SG CYS A 19 11.150 1.609 10.116 1.00 1.00 S ATOM 0 H CYS A 19 11.427 4.450 10.508 1.00 1.00 H new ATOM 0 HA CYS A 19 11.128 3.648 13.297 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.179 1.702 12.298 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.678 3.062 11.313 1.00 1.00 H new ATOM 265 N PRO A 20 13.013 1.910 13.678 1.00 1.00 N ATOM 266 CA PRO A 20 14.242 1.119 13.985 1.00 1.00 C ATOM 267 C PRO A 20 14.553 0.165 12.820 1.00 1.00 C ATOM 268 O PRO A 20 15.566 0.288 12.158 1.00 1.00 O ATOM 269 CB PRO A 20 13.906 0.412 15.315 1.00 1.00 C ATOM 270 CG PRO A 20 12.352 0.394 15.331 1.00 1.00 C ATOM 271 CD PRO A 20 11.994 1.772 14.757 1.00 1.00 C ATOM 0 HA PRO A 20 15.149 1.713 14.095 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.320 -0.596 15.350 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.310 0.953 16.171 1.00 1.00 H new ATOM 0 HG2 PRO A 20 11.950 -0.416 14.722 1.00 1.00 H new ATOM 0 HG3 PRO A 20 11.959 0.260 16.339 1.00 1.00 H new ATOM 0 HD2 PRO A 20 10.976 1.804 14.368 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.075 2.562 15.503 1.00 1.00 H new ATOM 279 N ASN A 21 13.645 -0.739 12.625 1.00 1.00 N ATOM 280 CA ASN A 21 13.744 -1.751 11.551 1.00 1.00 C ATOM 281 C ASN A 21 12.391 -1.794 10.841 1.00 1.00 C ATOM 282 O ASN A 21 11.424 -1.245 11.330 1.00 1.00 O ATOM 283 CB ASN A 21 14.079 -3.116 12.172 1.00 1.00 C ATOM 284 CG ASN A 21 15.437 -3.021 12.878 1.00 1.00 C ATOM 285 OD1 ASN A 21 15.494 -3.200 14.169 1.00 1.00 O flip ATOM 286 ND2 ASN A 21 16.457 -2.783 12.261 1.00 1.00 N flip ATOM 0 H ASN A 21 12.801 -0.820 13.193 1.00 1.00 H new ATOM 0 HA ASN A 21 14.530 -1.502 10.838 1.00 1.00 H new ATOM 0 HB2 ASN A 21 13.305 -3.407 12.882 1.00 1.00 H new ATOM 0 HB3 ASN A 21 14.109 -3.884 11.400 1.00 1.00 H new ATOM 0 HD21 ASN A 21 16.421 -2.642 11.251 1.00 1.00 H new ATOM 0 HD22 ASN A 21 17.349 -2.725 12.753 1.00 1.00 H new ATOM 293 N ALA A 22 12.357 -2.437 9.708 1.00 1.00 N ATOM 294 CA ALA A 22 11.081 -2.540 8.936 1.00 1.00 C ATOM 295 C ALA A 22 10.952 -3.924 8.293 1.00 1.00 C ATOM 296 O ALA A 22 11.928 -4.635 8.149 1.00 1.00 O ATOM 297 CB ALA A 22 11.082 -1.459 7.856 1.00 1.00 C ATOM 0 H ALA A 22 13.159 -2.898 9.279 1.00 1.00 H new ATOM 0 HA ALA A 22 10.234 -2.400 9.607 1.00 1.00 H new ATOM 0 HB1 ALA A 22 10.158 -1.518 7.281 1.00 1.00 H new ATOM 0 HB2 ALA A 22 11.156 -0.477 8.324 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.933 -1.609 7.191 1.00 1.00 H new ATOM 303 N LYS A 23 9.739 -4.254 7.929 1.00 1.00 N ATOM 304 CA LYS A 23 9.444 -5.559 7.283 1.00 1.00 C ATOM 305 C LYS A 23 8.798 -5.172 5.946 1.00 1.00 C ATOM 306 O LYS A 23 8.283 -4.078 5.825 1.00 1.00 O ATOM 307 CB LYS A 23 8.519 -6.318 8.269 1.00 1.00 C ATOM 308 CG LYS A 23 7.835 -7.522 7.608 1.00 1.00 C ATOM 309 CD LYS A 23 6.495 -7.052 7.029 1.00 1.00 C ATOM 310 CE LYS A 23 5.865 -8.158 6.234 1.00 1.00 C ATOM 311 NZ LYS A 23 5.595 -9.356 7.081 1.00 1.00 N ATOM 0 H LYS A 23 8.924 -3.655 8.058 1.00 1.00 H new ATOM 0 HA LYS A 23 10.287 -6.219 7.078 1.00 1.00 H new ATOM 0 HB2 LYS A 23 9.103 -6.658 9.124 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.760 -5.636 8.652 1.00 1.00 H new ATOM 0 HG2 LYS A 23 8.466 -7.933 6.820 1.00 1.00 H new ATOM 0 HG3 LYS A 23 7.677 -8.317 8.337 1.00 1.00 H new ATOM 0 HD2 LYS A 23 5.828 -6.746 7.835 1.00 1.00 H new ATOM 0 HD3 LYS A 23 6.649 -6.179 6.395 1.00 1.00 H new ATOM 0 HE2 LYS A 23 4.933 -7.805 5.794 1.00 1.00 H new ATOM 0 HE3 LYS A 23 6.522 -8.435 5.410 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 4.983 -10.017 6.562 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 6.493 -9.826 7.314 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 5.120 -9.061 7.958 1.00 1.00 H new ATOM 325 N CYS A 24 8.836 -6.055 4.979 1.00 1.00 N ATOM 326 CA CYS A 24 8.224 -5.720 3.654 1.00 1.00 C ATOM 327 C CYS A 24 7.350 -6.774 2.964 1.00 1.00 C ATOM 328 O CYS A 24 7.519 -7.963 3.151 1.00 1.00 O ATOM 329 CB CYS A 24 9.350 -5.344 2.700 1.00 1.00 C ATOM 330 SG CYS A 24 8.854 -5.261 0.968 1.00 1.00 S ATOM 0 H CYS A 24 9.258 -6.981 5.046 1.00 1.00 H new ATOM 0 HA CYS A 24 7.525 -4.917 3.886 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.755 -4.377 2.997 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.155 -6.072 2.801 1.00 1.00 H new ATOM 335 N ILE A 25 6.433 -6.251 2.177 1.00 1.00 N ATOM 336 CA ILE A 25 5.478 -7.063 1.389 1.00 1.00 C ATOM 337 C ILE A 25 5.513 -6.536 -0.059 1.00 1.00 C ATOM 338 O ILE A 25 5.659 -5.345 -0.292 1.00 1.00 O ATOM 339 CB ILE A 25 4.060 -6.900 1.978 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.100 -7.028 3.524 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.176 -8.025 1.407 1.00 1.00 C ATOM 342 CD1 ILE A 25 2.825 -6.433 4.114 1.00 1.00 C ATOM 0 H ILE A 25 6.314 -5.246 2.053 1.00 1.00 H new ATOM 0 HA ILE A 25 5.744 -8.120 1.416 1.00 1.00 H new ATOM 0 HB ILE A 25 3.664 -5.918 1.717 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.193 -8.075 3.811 1.00 1.00 H new ATOM 0 HG13 ILE A 25 4.974 -6.510 3.920 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.166 -7.933 1.808 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.144 -7.946 0.320 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.592 -8.993 1.688 1.00 1.00 H new ATOM 0 HD11 ILE A 25 2.851 -6.522 5.200 1.00 1.00 H new ATOM 0 HD12 ILE A 25 2.753 -5.381 3.838 1.00 1.00 H new ATOM 0 HD13 ILE A 25 1.959 -6.970 3.726 1.00 1.00 H new ATOM 354 N ASN A 26 5.347 -7.433 -0.997 1.00 1.00 N ATOM 355 CA ASN A 26 5.366 -7.030 -2.443 1.00 1.00 C ATOM 356 C ASN A 26 4.071 -6.307 -2.857 1.00 1.00 C ATOM 357 O ASN A 26 3.747 -6.185 -4.022 1.00 1.00 O ATOM 358 CB ASN A 26 5.573 -8.300 -3.289 1.00 1.00 C ATOM 359 CG ASN A 26 6.918 -8.933 -2.912 1.00 1.00 C ATOM 360 OD1 ASN A 26 7.969 -8.340 -3.070 1.00 1.00 O ATOM 361 ND2 ASN A 26 6.931 -10.137 -2.407 1.00 1.00 N ATOM 0 H ASN A 26 5.199 -8.428 -0.828 1.00 1.00 H new ATOM 0 HA ASN A 26 6.180 -6.324 -2.607 1.00 1.00 H new ATOM 0 HB2 ASN A 26 4.761 -9.006 -3.114 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.557 -8.053 -4.350 1.00 1.00 H new ATOM 0 HD21 ASN A 26 7.817 -10.572 -2.149 1.00 1.00 H new ATOM 0 HD22 ASN A 26 6.056 -10.642 -2.271 1.00 1.00 H new ATOM 368 N LYS A 27 3.379 -5.861 -1.844 1.00 1.00 N ATOM 369 CA LYS A 27 2.105 -5.127 -1.951 1.00 1.00 C ATOM 370 C LYS A 27 2.160 -3.853 -1.088 1.00 1.00 C ATOM 371 O LYS A 27 1.615 -2.834 -1.466 1.00 1.00 O ATOM 372 CB LYS A 27 0.995 -6.041 -1.477 1.00 1.00 C ATOM 373 CG LYS A 27 0.804 -7.194 -2.501 1.00 1.00 C ATOM 374 CD LYS A 27 -0.086 -8.298 -1.915 1.00 1.00 C ATOM 375 CE LYS A 27 0.644 -9.047 -0.790 1.00 1.00 C ATOM 376 NZ LYS A 27 1.859 -9.724 -1.326 1.00 1.00 N ATOM 0 H LYS A 27 3.680 -5.993 -0.878 1.00 1.00 H new ATOM 0 HA LYS A 27 1.923 -4.828 -2.983 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.238 -6.448 -0.495 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.067 -5.479 -1.368 1.00 1.00 H new ATOM 0 HG2 LYS A 27 0.355 -6.805 -3.415 1.00 1.00 H new ATOM 0 HG3 LYS A 27 1.774 -7.609 -2.774 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -1.008 -7.862 -1.529 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -0.369 -8.999 -2.701 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.926 -8.349 -0.002 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.023 -9.783 -0.341 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 2.150 -10.481 -0.675 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.646 -10.133 -2.258 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 2.629 -9.032 -1.419 1.00 1.00 H new ATOM 390 N SER A 28 2.825 -3.958 0.028 1.00 1.00 N ATOM 391 CA SER A 28 2.964 -2.813 0.979 1.00 1.00 C ATOM 392 C SER A 28 4.205 -2.975 1.857 1.00 1.00 C ATOM 393 O SER A 28 4.862 -3.992 1.833 1.00 1.00 O ATOM 394 CB SER A 28 1.716 -2.736 1.886 1.00 1.00 C ATOM 395 OG SER A 28 0.644 -2.436 1.005 1.00 1.00 O ATOM 0 H SER A 28 3.292 -4.813 0.331 1.00 1.00 H new ATOM 0 HA SER A 28 3.063 -1.898 0.394 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.547 -3.678 2.407 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.828 -1.965 2.649 1.00 1.00 H new ATOM 0 HG SER A 28 1.002 -2.186 0.128 1.00 1.00 H new ATOM 401 N CYS A 29 4.483 -1.946 2.612 1.00 1.00 N ATOM 402 CA CYS A 29 5.645 -1.924 3.532 1.00 1.00 C ATOM 403 C CYS A 29 5.174 -1.830 4.983 1.00 1.00 C ATOM 404 O CYS A 29 4.104 -1.325 5.262 1.00 1.00 O ATOM 405 CB CYS A 29 6.538 -0.732 3.150 1.00 1.00 C ATOM 406 SG CYS A 29 7.497 0.158 4.396 1.00 1.00 S ATOM 0 H CYS A 29 3.928 -1.091 2.625 1.00 1.00 H new ATOM 0 HA CYS A 29 6.219 -2.846 3.442 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.244 -1.091 2.402 1.00 1.00 H new ATOM 0 HB3 CYS A 29 5.898 0.000 2.659 1.00 1.00 H new ATOM 411 N LYS A 30 6.012 -2.330 5.854 1.00 1.00 N ATOM 412 CA LYS A 30 5.727 -2.335 7.323 1.00 1.00 C ATOM 413 C LYS A 30 6.791 -1.596 8.132 1.00 1.00 C ATOM 414 O LYS A 30 7.966 -1.907 8.075 1.00 1.00 O ATOM 415 CB LYS A 30 5.631 -3.801 7.799 1.00 1.00 C ATOM 416 CG LYS A 30 4.167 -4.303 7.692 1.00 1.00 C ATOM 417 CD LYS A 30 3.457 -4.220 9.077 1.00 1.00 C ATOM 418 CE LYS A 30 3.553 -2.809 9.701 1.00 1.00 C ATOM 419 NZ LYS A 30 2.792 -2.770 10.982 1.00 1.00 N ATOM 0 H LYS A 30 6.908 -2.747 5.601 1.00 1.00 H new ATOM 0 HA LYS A 30 4.787 -1.808 7.487 1.00 1.00 H new ATOM 0 HB2 LYS A 30 6.284 -4.431 7.195 1.00 1.00 H new ATOM 0 HB3 LYS A 30 5.976 -3.880 8.830 1.00 1.00 H new ATOM 0 HG2 LYS A 30 3.623 -3.703 6.962 1.00 1.00 H new ATOM 0 HG3 LYS A 30 4.155 -5.332 7.332 1.00 1.00 H new ATOM 0 HD2 LYS A 30 2.408 -4.494 8.962 1.00 1.00 H new ATOM 0 HD3 LYS A 30 3.904 -4.946 9.756 1.00 1.00 H new ATOM 0 HE2 LYS A 30 4.597 -2.551 9.880 1.00 1.00 H new ATOM 0 HE3 LYS A 30 3.155 -2.067 9.008 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 2.860 -1.819 11.397 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 1.794 -2.998 10.800 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 3.191 -3.466 11.644 1.00 1.00 H new ATOM 433 N CYS A 31 6.281 -0.642 8.868 1.00 1.00 N ATOM 434 CA CYS A 31 7.103 0.219 9.755 1.00 1.00 C ATOM 435 C CYS A 31 6.895 -0.278 11.177 1.00 1.00 C ATOM 436 O CYS A 31 5.900 -0.921 11.460 1.00 1.00 O ATOM 437 CB CYS A 31 6.585 1.666 9.594 1.00 1.00 C ATOM 438 SG CYS A 31 7.264 3.017 10.591 1.00 1.00 S ATOM 0 H CYS A 31 5.286 -0.421 8.886 1.00 1.00 H new ATOM 0 HA CYS A 31 8.165 0.188 9.513 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.724 1.940 8.548 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.511 1.643 9.777 1.00 1.00 H new ATOM 443 N TYR A 32 7.832 0.003 12.039 1.00 1.00 N ATOM 444 CA TYR A 32 7.755 -0.411 13.437 1.00 1.00 C ATOM 445 C TYR A 32 7.334 0.834 14.108 1.00 1.00 C ATOM 446 O TYR A 32 6.200 0.948 14.537 1.00 1.00 O ATOM 447 CB TYR A 32 9.152 -0.913 13.752 1.00 1.00 C ATOM 448 CG TYR A 32 9.068 -2.379 14.192 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.438 -2.744 15.364 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.614 -3.366 13.390 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.359 -4.071 15.729 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.535 -4.690 13.755 1.00 1.00 C ATOM 453 CZ TYR A 32 8.905 -5.052 14.925 1.00 1.00 C ATOM 454 OH TYR A 32 8.823 -6.380 15.294 1.00 1.00 O ATOM 0 H TYR A 32 8.676 0.525 11.805 1.00 1.00 H new ATOM 0 HA TYR A 32 7.069 -1.205 13.731 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.792 -0.819 12.875 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.601 -0.308 14.540 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.004 -1.986 15.999 1.00 1.00 H new ATOM 0 HD2 TYR A 32 10.107 -3.094 12.468 1.00 1.00 H new ATOM 0 HE1 TYR A 32 7.867 -4.345 16.650 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.969 -5.449 13.121 1.00 1.00 H new ATOM 0 HH TYR A 32 9.258 -6.936 14.614 1.00 1.00 H new ATOM 464 N GLY A 33 8.278 1.717 14.182 1.00 1.00 N ATOM 465 CA GLY A 33 8.116 3.023 14.763 1.00 1.00 C ATOM 466 C GLY A 33 6.683 3.556 14.626 1.00 1.00 C ATOM 467 O GLY A 33 6.056 4.019 15.555 1.00 1.00 O ATOM 0 H GLY A 33 9.220 1.548 13.828 1.00 1.00 H new ATOM 0 HA2 GLY A 33 8.386 2.983 15.818 1.00 1.00 H new ATOM 0 HA3 GLY A 33 8.806 3.718 14.284 1.00 1.00 H new ATOM 471 N CYS A 34 6.264 3.428 13.387 1.00 1.00 N ATOM 472 CA CYS A 34 4.931 3.836 12.896 1.00 1.00 C ATOM 473 C CYS A 34 4.171 2.627 12.327 1.00 1.00 C ATOM 474 O CYS A 34 4.668 1.520 12.282 1.00 1.00 O ATOM 475 CB CYS A 34 5.118 4.905 11.814 1.00 1.00 C ATOM 476 SG CYS A 34 6.000 4.556 10.270 1.00 1.00 S ATOM 0 H CYS A 34 6.849 3.025 12.655 1.00 1.00 H new ATOM 0 HA CYS A 34 4.344 4.241 13.721 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.122 5.251 11.537 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.628 5.745 12.285 1.00 1.00 H new