USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 107 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 CYS SG : rot -128:sc= -8.34! USER MOD Set 1.2: A 8 CYS SG : rot 92:sc= 0.355! USER MOD Set 1.3: A 17 CYS SG : rot -178:sc= 1.31 USER MOD Set 1.4: A 18 HIS : no HD1:sc= -1.18 K(o=-7.9,f=-12!) USER MOD Single : A 10 SER OG : rot -129:sc= -1.42 USER MOD Single : A 12 LYS NZ :NH3+ -118:sc=-0.00232 (180deg=-0.399) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.425 K(o=-0.43,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 48 N ASP A 4 0.546 -4.064 -2.182 1.00 0.00 N ATOM 49 CA ASP A 4 1.381 -3.338 -1.191 1.00 0.00 C ATOM 50 C ASP A 4 2.845 -3.360 -1.627 1.00 0.00 C ATOM 51 O ASP A 4 3.671 -4.013 -1.019 1.00 0.00 O ATOM 52 CB ASP A 4 1.184 -4.084 0.124 1.00 0.00 C ATOM 53 CG ASP A 4 -0.292 -4.034 0.519 1.00 0.00 C ATOM 54 OD1 ASP A 4 -1.127 -4.209 -0.354 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.564 -3.820 1.687 1.00 0.00 O ATOM 0 HA ASP A 4 1.099 -2.289 -1.096 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.509 -5.119 0.020 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.797 -3.634 0.905 1.00 0.00 H new ATOM 60 N PRO A 5 3.105 -2.640 -2.681 1.00 0.00 N ATOM 61 CA PRO A 5 4.479 -2.550 -3.248 1.00 0.00 C ATOM 62 C PRO A 5 5.420 -1.861 -2.247 1.00 0.00 C ATOM 63 O PRO A 5 5.720 -2.417 -1.210 1.00 0.00 O ATOM 64 CB PRO A 5 4.274 -1.711 -4.512 1.00 0.00 C ATOM 65 CG PRO A 5 3.041 -0.917 -4.223 1.00 0.00 C ATOM 66 CD PRO A 5 2.148 -1.838 -3.448 1.00 0.00 C ATOM 0 HA PRO A 5 4.937 -3.516 -3.461 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.130 -1.064 -4.704 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.146 -2.341 -5.393 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.276 -0.021 -3.648 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.561 -0.587 -5.144 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.466 -1.290 -2.798 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.535 -2.456 -4.104 1.00 0.00 H new ATOM 74 N CYS A 6 5.872 -0.658 -2.538 1.00 0.00 N ATOM 75 CA CYS A 6 6.776 0.066 -1.601 1.00 0.00 C ATOM 76 C CYS A 6 7.694 -0.947 -0.874 1.00 0.00 C ATOM 77 O CYS A 6 8.018 -1.964 -1.452 1.00 0.00 O ATOM 78 CB CYS A 6 5.799 0.812 -0.689 1.00 0.00 C ATOM 79 SG CYS A 6 4.923 -0.342 0.387 1.00 0.00 S ATOM 0 H CYS A 6 5.647 -0.150 -3.393 1.00 0.00 H new ATOM 0 HA CYS A 6 7.472 0.763 -2.067 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.341 1.540 -0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.083 1.369 -1.293 1.00 0.00 H new ATOM 0 HG CYS A 6 3.643 -0.138 0.291 1.00 0.00 H new ATOM 84 N PRO A 7 8.102 -0.673 0.344 1.00 0.00 N ATOM 85 CA PRO A 7 8.974 -1.605 1.055 1.00 0.00 C ATOM 86 C PRO A 7 8.110 -2.501 1.920 1.00 0.00 C ATOM 87 O PRO A 7 8.556 -3.059 2.903 1.00 0.00 O ATOM 88 CB PRO A 7 9.829 -0.691 1.912 1.00 0.00 C ATOM 89 CG PRO A 7 9.010 0.543 2.112 1.00 0.00 C ATOM 90 CD PRO A 7 7.817 0.472 1.191 1.00 0.00 C ATOM 0 HA PRO A 7 9.573 -2.249 0.411 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.073 -1.160 2.865 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.774 -0.460 1.420 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.685 0.619 3.150 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.603 1.432 1.898 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.889 0.337 1.747 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.708 1.385 0.606 1.00 0.00 H new ATOM 98 N CYS A 8 6.861 -2.632 1.567 1.00 0.00 N ATOM 99 CA CYS A 8 5.968 -3.482 2.382 1.00 0.00 C ATOM 100 C CYS A 8 5.847 -4.866 1.741 1.00 0.00 C ATOM 101 O CYS A 8 5.887 -5.881 2.407 1.00 0.00 O ATOM 102 CB CYS A 8 4.612 -2.774 2.406 1.00 0.00 C ATOM 103 SG CYS A 8 4.744 -1.257 3.386 1.00 0.00 S ATOM 0 H CYS A 8 6.429 -2.189 0.756 1.00 0.00 H new ATOM 0 HA CYS A 8 6.350 -3.623 3.393 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.295 -2.538 1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.854 -3.431 2.832 1.00 0.00 H new ATOM 0 HG CYS A 8 5.044 -0.261 2.606 1.00 0.00 H new ATOM 108 N GLY A 9 5.706 -4.907 0.441 1.00 0.00 N ATOM 109 CA GLY A 9 5.592 -6.217 -0.263 1.00 0.00 C ATOM 110 C GLY A 9 4.563 -7.098 0.441 1.00 0.00 C ATOM 111 O GLY A 9 4.909 -8.027 1.143 1.00 0.00 O ATOM 0 H GLY A 9 5.665 -4.087 -0.164 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.298 -6.058 -1.300 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.561 -6.716 -0.279 1.00 0.00 H new ATOM 115 N SER A 10 3.302 -6.816 0.271 1.00 0.00 N ATOM 116 CA SER A 10 2.274 -7.635 0.937 1.00 0.00 C ATOM 117 C SER A 10 0.878 -7.287 0.404 1.00 0.00 C ATOM 118 O SER A 10 0.662 -7.164 -0.789 1.00 0.00 O ATOM 119 CB SER A 10 2.402 -7.245 2.401 1.00 0.00 C ATOM 120 OG SER A 10 1.928 -5.915 2.578 1.00 0.00 O ATOM 0 H SER A 10 2.947 -6.051 -0.303 1.00 0.00 H new ATOM 0 HA SER A 10 2.406 -8.704 0.769 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.830 -7.933 3.024 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.442 -7.318 2.719 1.00 0.00 H new ATOM 0 HG SER A 10 2.599 -5.391 3.063 1.00 0.00 H new ATOM 126 N GLY A 11 -0.064 -7.122 1.288 1.00 0.00 N ATOM 127 CA GLY A 11 -1.453 -6.782 0.869 1.00 0.00 C ATOM 128 C GLY A 11 -2.093 -5.880 1.928 1.00 0.00 C ATOM 129 O GLY A 11 -1.844 -6.029 3.108 1.00 0.00 O ATOM 0 H GLY A 11 0.070 -7.209 2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.441 -6.277 -0.097 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.041 -7.691 0.745 1.00 0.00 H new ATOM 133 N LYS A 12 -2.913 -4.947 1.516 1.00 0.00 N ATOM 134 CA LYS A 12 -3.578 -4.027 2.495 1.00 0.00 C ATOM 135 C LYS A 12 -2.555 -3.145 3.210 1.00 0.00 C ATOM 136 O LYS A 12 -2.638 -1.933 3.177 1.00 0.00 O ATOM 137 CB LYS A 12 -4.297 -4.937 3.493 1.00 0.00 C ATOM 138 CG LYS A 12 -5.788 -4.988 3.153 1.00 0.00 C ATOM 139 CD LYS A 12 -6.302 -6.419 3.323 1.00 0.00 C ATOM 140 CE LYS A 12 -6.134 -6.855 4.782 1.00 0.00 C ATOM 141 NZ LYS A 12 -7.194 -6.124 5.538 1.00 0.00 N ATOM 0 H LYS A 12 -3.153 -4.780 0.539 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.269 -3.349 1.993 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.871 -5.940 3.460 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.157 -4.565 4.508 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.343 -4.311 3.803 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.950 -4.651 2.129 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.352 -6.476 3.034 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.754 -7.094 2.666 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.250 -7.934 4.886 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.141 -6.604 5.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.750 -5.495 6.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.765 -5.559 4.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.806 -6.808 6.027 1.00 0.00 H new ATOM 155 N LYS A 13 -1.609 -3.756 3.859 1.00 0.00 N ATOM 156 CA LYS A 13 -0.556 -3.000 4.604 1.00 0.00 C ATOM 157 C LYS A 13 -0.286 -1.654 3.958 1.00 0.00 C ATOM 158 O LYS A 13 -0.418 -0.615 4.574 1.00 0.00 O ATOM 159 CB LYS A 13 0.685 -3.896 4.552 1.00 0.00 C ATOM 160 CG LYS A 13 1.905 -3.130 5.074 1.00 0.00 C ATOM 161 CD LYS A 13 2.079 -3.403 6.571 1.00 0.00 C ATOM 162 CE LYS A 13 2.610 -2.146 7.269 1.00 0.00 C ATOM 163 NZ LYS A 13 3.659 -2.640 8.207 1.00 0.00 N ATOM 0 H LYS A 13 -1.515 -4.770 3.909 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.860 -2.782 5.628 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.523 -4.791 5.152 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.863 -4.226 3.529 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.799 -3.437 4.531 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.778 -2.061 4.901 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.126 -3.698 7.009 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.770 -4.233 6.721 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.025 -1.440 6.549 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.815 -1.626 7.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.070 -1.836 8.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.234 -3.305 8.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.406 -3.125 7.669 1.00 0.00 H new ATOM 177 N TYR A 14 0.076 -1.665 2.727 1.00 0.00 N ATOM 178 CA TYR A 14 0.343 -0.391 2.023 1.00 0.00 C ATOM 179 C TYR A 14 -0.809 0.584 2.260 1.00 0.00 C ATOM 180 O TYR A 14 -0.609 1.700 2.690 1.00 0.00 O ATOM 181 CB TYR A 14 0.429 -0.791 0.566 1.00 0.00 C ATOM 182 CG TYR A 14 0.946 0.370 -0.257 1.00 0.00 C ATOM 183 CD1 TYR A 14 0.232 1.577 -0.303 1.00 0.00 C ATOM 184 CD2 TYR A 14 2.148 0.246 -0.967 1.00 0.00 C ATOM 185 CE1 TYR A 14 0.718 2.650 -1.053 1.00 0.00 C ATOM 186 CE2 TYR A 14 2.631 1.322 -1.720 1.00 0.00 C ATOM 187 CZ TYR A 14 1.917 2.524 -1.763 1.00 0.00 C ATOM 188 OH TYR A 14 2.394 3.584 -2.505 1.00 0.00 O ATOM 0 H TYR A 14 0.202 -2.507 2.165 1.00 0.00 H new ATOM 0 HA TYR A 14 1.248 0.111 2.365 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.090 -1.650 0.454 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.553 -1.095 0.205 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.695 1.676 0.242 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.702 -0.681 -0.933 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.167 3.579 -1.085 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.556 1.224 -2.269 1.00 0.00 H new ATOM 0 HH TYR A 14 3.237 3.330 -2.934 1.00 0.00 H new ATOM 198 N LYS A 15 -2.016 0.173 1.991 1.00 0.00 N ATOM 199 CA LYS A 15 -3.167 1.090 2.216 1.00 0.00 C ATOM 200 C LYS A 15 -3.018 1.761 3.581 1.00 0.00 C ATOM 201 O LYS A 15 -3.176 2.958 3.723 1.00 0.00 O ATOM 202 CB LYS A 15 -4.409 0.196 2.187 1.00 0.00 C ATOM 203 CG LYS A 15 -5.268 0.556 0.973 1.00 0.00 C ATOM 204 CD LYS A 15 -6.248 1.668 1.351 1.00 0.00 C ATOM 205 CE LYS A 15 -7.030 2.105 0.108 1.00 0.00 C ATOM 206 NZ LYS A 15 -8.195 2.875 0.631 1.00 0.00 N ATOM 0 H LYS A 15 -2.254 -0.750 1.628 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.228 1.879 1.466 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.115 -0.852 2.140 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.984 0.324 3.104 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.633 0.881 0.149 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.814 -0.322 0.628 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.935 1.316 2.121 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.707 2.517 1.770 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.414 2.720 -0.549 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.357 1.244 -0.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.777 3.207 -0.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.767 2.263 1.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.854 3.693 1.175 1.00 0.00 H new ATOM 220 N GLN A 16 -2.696 0.992 4.585 1.00 0.00 N ATOM 221 CA GLN A 16 -2.523 1.567 5.948 1.00 0.00 C ATOM 222 C GLN A 16 -1.117 2.159 6.086 1.00 0.00 C ATOM 223 O GLN A 16 -0.853 2.968 6.954 1.00 0.00 O ATOM 224 CB GLN A 16 -2.707 0.383 6.900 1.00 0.00 C ATOM 225 CG GLN A 16 -3.944 -0.423 6.487 1.00 0.00 C ATOM 226 CD GLN A 16 -5.181 0.475 6.539 1.00 0.00 C ATOM 227 OE1 GLN A 16 -5.369 1.318 5.685 1.00 0.00 O ATOM 228 NE2 GLN A 16 -6.038 0.327 7.510 1.00 0.00 N ATOM 0 H GLN A 16 -2.545 -0.015 4.519 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.230 2.369 6.159 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.822 -0.254 6.880 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.819 0.741 7.924 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.812 -0.820 5.481 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.073 -1.277 7.152 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.879 -0.381 8.227 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.867 0.919 7.553 1.00 0.00 H new ATOM 237 N CYS A 17 -0.217 1.763 5.229 1.00 0.00 N ATOM 238 CA CYS A 17 1.173 2.301 5.297 1.00 0.00 C ATOM 239 C CYS A 17 1.311 3.484 4.333 1.00 0.00 C ATOM 240 O CYS A 17 1.442 4.621 4.743 1.00 0.00 O ATOM 241 CB CYS A 17 2.068 1.137 4.859 1.00 0.00 C ATOM 242 SG CYS A 17 3.717 1.752 4.432 1.00 0.00 S ATOM 0 H CYS A 17 -0.384 1.088 4.482 1.00 0.00 H new ATOM 0 HA CYS A 17 1.439 2.661 6.291 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.141 0.402 5.660 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.626 0.630 4.001 1.00 0.00 H new ATOM 0 HG CYS A 17 4.455 0.764 4.021 1.00 0.00 H new ATOM 247 N HIS A 18 1.278 3.223 3.055 1.00 0.00 N ATOM 248 CA HIS A 18 1.403 4.325 2.060 1.00 0.00 C ATOM 249 C HIS A 18 0.054 4.609 1.398 1.00 0.00 C ATOM 250 O HIS A 18 -0.037 5.383 0.467 1.00 0.00 O ATOM 251 CB HIS A 18 2.401 3.813 1.028 1.00 0.00 C ATOM 252 CG HIS A 18 3.789 3.881 1.595 1.00 0.00 C ATOM 253 ND1 HIS A 18 4.753 2.953 1.262 1.00 0.00 N ATOM 254 CD2 HIS A 18 4.393 4.760 2.459 1.00 0.00 C ATOM 255 CE1 HIS A 18 5.882 3.285 1.911 1.00 0.00 C ATOM 256 NE2 HIS A 18 5.718 4.380 2.658 1.00 0.00 N ATOM 0 H HIS A 18 1.169 2.291 2.656 1.00 0.00 H new ATOM 0 HA HIS A 18 1.729 5.256 2.523 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.160 2.787 0.752 1.00 0.00 H new ATOM 0 HB3 HIS A 18 2.339 4.411 0.119 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.915 5.615 2.914 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.808 2.734 1.838 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.413 4.839 3.247 1.00 0.00 H new ATOM 264 N GLY A 19 -0.997 3.993 1.864 1.00 0.00 N ATOM 265 CA GLY A 19 -2.328 4.244 1.246 1.00 0.00 C ATOM 266 C GLY A 19 -2.689 5.720 1.412 1.00 0.00 C ATOM 267 O GLY A 19 -3.480 6.265 0.668 1.00 0.00 O ATOM 0 H GLY A 19 -0.992 3.331 2.640 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.307 3.979 0.189 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.085 3.617 1.717 1.00 0.00 H new