USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 89 hydrogens (2 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 Single : A 1 GLY N :NH3+ -134:sc= 0.0061 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -37:sc= 0.302 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.408 6.126 3.551 1.00 0.00 N ATOM 2 CA GLY A 1 -1.786 5.609 3.780 1.00 0.00 C ATOM 3 C GLY A 1 -2.197 4.710 2.611 1.00 0.00 C ATOM 4 O GLY A 1 -1.419 3.886 2.171 1.00 0.00 O ATOM 0 H1 GLY A 1 0.149 6.027 4.424 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.044 5.583 2.788 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.454 7.129 3.281 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.825 5.049 4.714 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.486 6.439 3.877 1.00 0.00 H new ATOM 10 N CYS A 2 -3.412 4.903 2.152 1.00 0.00 N ATOM 11 CA CYS A 2 -3.991 4.118 1.008 1.00 0.00 C ATOM 12 C CYS A 2 -4.016 2.590 1.232 1.00 0.00 C ATOM 13 O CYS A 2 -4.390 1.847 0.343 1.00 0.00 O ATOM 14 CB CYS A 2 -3.178 4.463 -0.269 1.00 0.00 C ATOM 15 SG CYS A 2 -3.643 3.673 -1.830 1.00 0.00 S ATOM 0 H CYS A 2 -4.051 5.599 2.537 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.038 4.405 0.910 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.232 5.542 -0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.134 4.220 -0.073 1.00 0.00 H new ATOM 20 N CYS A 3 -3.625 2.160 2.408 1.00 0.00 N ATOM 21 CA CYS A 3 -3.612 0.701 2.729 1.00 0.00 C ATOM 22 C CYS A 3 -5.004 0.213 3.158 1.00 0.00 C ATOM 23 O CYS A 3 -5.371 0.285 4.316 1.00 0.00 O ATOM 24 CB CYS A 3 -2.589 0.457 3.853 1.00 0.00 C ATOM 25 SG CYS A 3 -2.491 -1.241 4.471 1.00 0.00 S ATOM 0 H CYS A 3 -3.311 2.766 3.166 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.331 0.140 1.838 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.603 0.750 3.492 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.831 1.115 4.688 1.00 0.00 H new ATOM 30 N SER A 4 -5.741 -0.271 2.189 1.00 0.00 N ATOM 31 CA SER A 4 -7.111 -0.787 2.424 1.00 0.00 C ATOM 32 C SER A 4 -7.064 -2.064 3.272 1.00 0.00 C ATOM 33 O SER A 4 -7.665 -2.136 4.326 1.00 0.00 O ATOM 34 CB SER A 4 -7.754 -1.065 1.059 1.00 0.00 C ATOM 35 OG SER A 4 -7.766 0.200 0.413 1.00 0.00 O ATOM 0 H SER A 4 -5.434 -0.328 1.218 1.00 0.00 H new ATOM 0 HA SER A 4 -7.702 -0.052 2.971 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.180 -1.797 0.490 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.762 -1.466 1.168 1.00 0.00 H new ATOM 0 HG SER A 4 -8.165 0.109 -0.478 1.00 0.00 H new ATOM 41 N TYR A 5 -6.339 -3.030 2.769 1.00 0.00 N ATOM 42 CA TYR A 5 -6.182 -4.340 3.461 1.00 0.00 C ATOM 43 C TYR A 5 -5.037 -4.203 4.484 1.00 0.00 C ATOM 44 O TYR A 5 -4.019 -3.641 4.138 1.00 0.00 O ATOM 45 CB TYR A 5 -5.848 -5.391 2.406 1.00 0.00 C ATOM 46 CG TYR A 5 -6.982 -5.453 1.369 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.100 -6.231 1.594 1.00 0.00 C ATOM 48 CD2 TYR A 5 -6.896 -4.727 0.196 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.116 -6.281 0.664 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.912 -4.777 -0.734 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.030 -5.554 -0.507 1.00 0.00 C ATOM 52 OH TYR A 5 -10.047 -5.602 -1.438 1.00 0.00 O ATOM 0 H TYR A 5 -5.837 -2.961 1.884 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.091 -4.637 3.984 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.906 -5.144 1.916 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.717 -6.365 2.876 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.179 -6.805 2.506 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.026 -4.116 0.007 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -9.986 -6.893 0.852 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.833 -4.204 -1.646 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.820 -5.029 -2.200 1.00 0.00 H new ATOM 62 N PRO A 6 -5.200 -4.700 5.692 1.00 0.00 N ATOM 63 CA PRO A 6 -4.218 -4.455 6.793 1.00 0.00 C ATOM 64 C PRO A 6 -2.734 -4.710 6.416 1.00 0.00 C ATOM 65 O PRO A 6 -1.930 -3.817 6.600 1.00 0.00 O ATOM 66 CB PRO A 6 -4.677 -5.347 7.960 1.00 0.00 C ATOM 67 CG PRO A 6 -6.025 -5.977 7.564 1.00 0.00 C ATOM 68 CD PRO A 6 -6.350 -5.554 6.120 1.00 0.00 C ATOM 0 HA PRO A 6 -4.219 -3.396 7.051 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.938 -6.122 8.163 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.782 -4.760 8.872 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.973 -7.063 7.639 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.812 -5.648 8.242 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.458 -6.423 5.470 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.289 -5.002 6.073 1.00 0.00 H new ATOM 76 N PRO A 7 -2.395 -5.879 5.910 1.00 0.00 N ATOM 77 CA PRO A 7 -0.972 -6.295 5.718 1.00 0.00 C ATOM 78 C PRO A 7 -0.372 -5.762 4.397 1.00 0.00 C ATOM 79 O PRO A 7 -0.101 -6.522 3.485 1.00 0.00 O ATOM 80 CB PRO A 7 -1.028 -7.816 5.789 1.00 0.00 C ATOM 81 CG PRO A 7 -2.420 -8.187 5.253 1.00 0.00 C ATOM 82 CD PRO A 7 -3.329 -6.956 5.455 1.00 0.00 C ATOM 0 HA PRO A 7 -0.305 -5.878 6.473 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.240 -8.269 5.188 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.891 -8.169 6.811 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.367 -8.457 4.198 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.819 -9.051 5.784 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.835 -6.679 4.530 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.104 -7.151 6.197 1.00 0.00 H new ATOM 90 N CYS A 8 -0.183 -4.468 4.327 1.00 0.00 N ATOM 91 CA CYS A 8 0.393 -3.844 3.104 1.00 0.00 C ATOM 92 C CYS A 8 1.907 -3.736 3.163 1.00 0.00 C ATOM 93 O CYS A 8 2.528 -3.870 4.199 1.00 0.00 O ATOM 94 CB CYS A 8 -0.175 -2.480 2.939 1.00 0.00 C ATOM 95 SG CYS A 8 -1.971 -2.314 2.842 1.00 0.00 S ATOM 0 H CYS A 8 -0.407 -3.813 5.076 1.00 0.00 H new ATOM 0 HA CYS A 8 0.137 -4.485 2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.172 -1.871 3.774 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.249 -2.049 2.032 1.00 0.00 H new ATOM 100 N PHE A 9 2.427 -3.488 1.995 1.00 0.00 N ATOM 101 CA PHE A 9 3.880 -3.332 1.793 1.00 0.00 C ATOM 102 C PHE A 9 4.202 -1.871 2.161 1.00 0.00 C ATOM 103 O PHE A 9 3.703 -1.357 3.146 1.00 0.00 O ATOM 104 CB PHE A 9 4.166 -3.694 0.297 1.00 0.00 C ATOM 105 CG PHE A 9 3.391 -2.803 -0.706 1.00 0.00 C ATOM 106 CD1 PHE A 9 2.043 -3.012 -0.949 1.00 0.00 C ATOM 107 CD2 PHE A 9 4.033 -1.777 -1.382 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.355 -2.216 -1.840 1.00 0.00 C ATOM 109 CE2 PHE A 9 3.345 -0.980 -2.274 1.00 0.00 C ATOM 110 CZ PHE A 9 2.005 -1.200 -2.504 1.00 0.00 C ATOM 0 H PHE A 9 1.876 -3.384 1.143 1.00 0.00 H new ATOM 0 HA PHE A 9 4.508 -3.979 2.406 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.235 -3.600 0.105 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.902 -4.737 0.126 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.525 -3.808 -0.434 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.084 -1.599 -1.208 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.304 -2.390 -2.017 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.858 -0.183 -2.792 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.466 -0.578 -3.203 1.00 0.00 H new ATOM 120 N ALA A 10 5.019 -1.248 1.362 1.00 0.00 N ATOM 121 CA ALA A 10 5.419 0.165 1.588 1.00 0.00 C ATOM 122 C ALA A 10 4.179 1.057 1.473 1.00 0.00 C ATOM 123 O ALA A 10 3.914 1.878 2.330 1.00 0.00 O ATOM 124 CB ALA A 10 6.462 0.562 0.535 1.00 0.00 C ATOM 0 H ALA A 10 5.439 -1.674 0.536 1.00 0.00 H new ATOM 0 HA ALA A 10 5.853 0.285 2.581 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.762 1.598 0.693 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.334 -0.086 0.624 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.032 0.456 -0.461 1.00 0.00 H new ATOM 130 N THR A 11 3.470 0.839 0.391 1.00 0.00 N ATOM 131 CA THR A 11 2.216 1.588 0.064 1.00 0.00 C ATOM 132 C THR A 11 2.432 3.095 0.287 1.00 0.00 C ATOM 133 O THR A 11 1.721 3.757 1.020 1.00 0.00 O ATOM 134 CB THR A 11 1.087 1.025 0.966 1.00 0.00 C ATOM 135 OG1 THR A 11 1.100 -0.366 0.678 1.00 0.00 O ATOM 136 CG2 THR A 11 -0.300 1.451 0.457 1.00 0.00 C ATOM 0 H THR A 11 3.723 0.141 -0.308 1.00 0.00 H new ATOM 0 HA THR A 11 1.939 1.460 -0.982 1.00 0.00 H new ATOM 0 HB THR A 11 1.240 1.339 1.999 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.291 -0.501 -0.274 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.069 1.040 1.111 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.368 2.539 0.455 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.447 1.076 -0.556 1.00 0.00 H new ATOM 144 N ASN A 12 3.447 3.567 -0.388 1.00 0.00 N ATOM 145 CA ASN A 12 3.847 5.003 -0.324 1.00 0.00 C ATOM 146 C ASN A 12 4.605 5.513 -1.575 1.00 0.00 C ATOM 147 O ASN A 12 4.359 6.632 -1.984 1.00 0.00 O ATOM 148 CB ASN A 12 4.705 5.205 0.965 1.00 0.00 C ATOM 149 CG ASN A 12 5.153 6.669 1.076 1.00 0.00 C ATOM 150 OD1 ASN A 12 4.386 7.542 1.431 1.00 0.00 O ATOM 151 ND2 ASN A 12 6.388 6.974 0.781 1.00 0.00 N ATOM 0 H ASN A 12 4.033 2.998 -0.999 1.00 0.00 H new ATOM 0 HA ASN A 12 2.935 5.599 -0.294 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.125 4.926 1.845 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.576 4.551 0.937 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.705 7.941 0.849 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.036 6.245 0.482 1.00 0.00 H new ATOM 158 N PRO A 13 5.488 4.731 -2.160 1.00 0.00 N ATOM 159 CA PRO A 13 6.107 5.062 -3.478 1.00 0.00 C ATOM 160 C PRO A 13 5.036 4.874 -4.561 1.00 0.00 C ATOM 161 O PRO A 13 4.910 5.673 -5.469 1.00 0.00 O ATOM 162 CB PRO A 13 7.292 4.104 -3.635 1.00 0.00 C ATOM 163 CG PRO A 13 7.308 3.202 -2.385 1.00 0.00 C ATOM 164 CD PRO A 13 5.996 3.440 -1.627 1.00 0.00 C ATOM 0 HA PRO A 13 6.466 6.088 -3.557 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.188 3.507 -4.541 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.227 4.658 -3.724 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.401 2.154 -2.670 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.164 3.438 -1.753 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.285 2.632 -1.800 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.163 3.493 -0.551 1.00 0.00 H new ATOM 172 N ASP A 14 4.300 3.802 -4.407 1.00 0.00 N ATOM 173 CA ASP A 14 3.206 3.455 -5.358 1.00 0.00 C ATOM 174 C ASP A 14 2.285 2.436 -4.672 1.00 0.00 C ATOM 175 O ASP A 14 2.601 1.264 -4.597 1.00 0.00 O ATOM 176 CB ASP A 14 3.816 2.849 -6.643 1.00 0.00 C ATOM 177 CG ASP A 14 2.678 2.505 -7.624 1.00 0.00 C ATOM 178 OD1 ASP A 14 2.324 3.399 -8.375 1.00 0.00 O ATOM 179 OD2 ASP A 14 2.226 1.373 -7.565 1.00 0.00 O ATOM 0 H ASP A 14 4.417 3.138 -3.642 1.00 0.00 H new ATOM 0 HA ASP A 14 2.636 4.343 -5.632 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.507 3.556 -7.101 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.389 1.954 -6.402 1.00 0.00 H new ATOM 184 N CYS A 15 1.170 2.922 -4.190 1.00 0.00 N ATOM 185 CA CYS A 15 0.177 2.056 -3.500 1.00 0.00 C ATOM 186 C CYS A 15 -0.428 1.004 -4.447 1.00 0.00 C ATOM 187 O CYS A 15 -1.076 0.066 -4.029 1.00 0.00 O ATOM 188 CB CYS A 15 -0.925 2.959 -2.928 1.00 0.00 C ATOM 189 SG CYS A 15 -2.297 2.182 -2.037 1.00 0.00 S ATOM 0 H CYS A 15 0.904 3.905 -4.249 1.00 0.00 H new ATOM 0 HA CYS A 15 0.677 1.506 -2.703 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.453 3.673 -2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.347 3.532 -3.754 1.00 0.00 H new HETATM 194 N NH2 A 16 -0.240 1.123 -5.734 1.00 0.00 N TER 197 NH2 A 16