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 Set 1.1: A 1 GLY N :NH3+ -123:sc= 0 (180deg=-0.322) USER MOD Set 1.2: 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 -31:sc= 0.486 USER MOD Single : A 12 ASN : amide:sc= -0.819 X(o=-0.82,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.133 6.328 0.603 1.00 0.00 N ATOM 2 CA GLY A 1 -6.020 5.600 -0.348 1.00 0.00 C ATOM 3 C GLY A 1 -5.637 4.120 -0.350 1.00 0.00 C ATOM 4 O GLY A 1 -6.174 3.343 0.417 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.713 6.815 1.316 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.500 5.651 1.075 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.565 7.027 0.083 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.063 5.719 -0.056 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.920 6.016 -1.350 1.00 0.00 H new ATOM 10 N CYS A 2 -4.714 3.777 -1.216 1.00 0.00 N ATOM 11 CA CYS A 2 -4.243 2.357 -1.320 1.00 0.00 C ATOM 12 C CYS A 2 -3.523 2.100 0.018 1.00 0.00 C ATOM 13 O CYS A 2 -3.695 1.074 0.639 1.00 0.00 O ATOM 14 CB CYS A 2 -3.293 2.261 -2.527 1.00 0.00 C ATOM 15 SG CYS A 2 -2.708 0.653 -3.125 1.00 0.00 S ATOM 0 H CYS A 2 -4.262 4.425 -1.861 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.032 1.622 -1.477 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.789 2.752 -3.364 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.410 2.853 -2.287 1.00 0.00 H new ATOM 20 N CYS A 3 -2.730 3.061 0.425 1.00 0.00 N ATOM 21 CA CYS A 3 -1.966 2.967 1.715 1.00 0.00 C ATOM 22 C CYS A 3 -2.974 2.790 2.867 1.00 0.00 C ATOM 23 O CYS A 3 -2.667 2.213 3.890 1.00 0.00 O ATOM 24 CB CYS A 3 -1.174 4.263 1.891 1.00 0.00 C ATOM 25 SG CYS A 3 -0.227 4.567 3.405 1.00 0.00 S ATOM 0 H CYS A 3 -2.575 3.926 -0.092 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.280 2.120 1.711 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.476 4.328 1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.879 5.087 1.782 1.00 0.00 H new ATOM 30 N SER A 4 -4.156 3.310 2.633 1.00 0.00 N ATOM 31 CA SER A 4 -5.274 3.246 3.622 1.00 0.00 C ATOM 32 C SER A 4 -6.201 2.067 3.263 1.00 0.00 C ATOM 33 O SER A 4 -7.377 2.081 3.575 1.00 0.00 O ATOM 34 CB SER A 4 -6.045 4.577 3.566 1.00 0.00 C ATOM 35 OG SER A 4 -5.061 5.563 3.841 1.00 0.00 O ATOM 0 H SER A 4 -4.397 3.792 1.767 1.00 0.00 H new ATOM 0 HA SER A 4 -4.891 3.091 4.631 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.501 4.732 2.588 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.850 4.602 4.301 1.00 0.00 H new ATOM 0 HG SER A 4 -5.474 6.451 3.822 1.00 0.00 H new ATOM 41 N TYR A 5 -5.630 1.080 2.614 1.00 0.00 N ATOM 42 CA TYR A 5 -6.395 -0.136 2.191 1.00 0.00 C ATOM 43 C TYR A 5 -5.541 -1.361 2.588 1.00 0.00 C ATOM 44 O TYR A 5 -4.452 -1.507 2.072 1.00 0.00 O ATOM 45 CB TYR A 5 -6.605 -0.074 0.656 1.00 0.00 C ATOM 46 CG TYR A 5 -7.534 -1.197 0.160 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.777 -1.393 0.736 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.144 -2.026 -0.874 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.611 -2.395 0.288 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.980 -3.027 -1.323 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.218 -3.219 -0.744 1.00 0.00 C ATOM 52 OH TYR A 5 -10.052 -4.222 -1.191 1.00 0.00 O ATOM 0 H TYR A 5 -4.644 1.067 2.354 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.374 -0.198 2.666 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.028 0.894 0.386 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.641 -0.152 0.154 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.097 -0.754 1.546 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.177 -1.889 -1.334 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.578 -2.535 0.748 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.663 -3.666 -2.134 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.618 -4.706 -1.924 1.00 0.00 H new ATOM 62 N PRO A 6 -6.029 -2.208 3.472 1.00 0.00 N ATOM 63 CA PRO A 6 -5.188 -3.250 4.138 1.00 0.00 C ATOM 64 C PRO A 6 -4.329 -4.128 3.197 1.00 0.00 C ATOM 65 O PRO A 6 -3.148 -4.249 3.455 1.00 0.00 O ATOM 66 CB PRO A 6 -6.159 -4.102 4.969 1.00 0.00 C ATOM 67 CG PRO A 6 -7.558 -3.482 4.835 1.00 0.00 C ATOM 68 CD PRO A 6 -7.454 -2.249 3.925 1.00 0.00 C ATOM 0 HA PRO A 6 -4.433 -2.748 4.743 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.162 -5.133 4.615 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.849 -4.125 6.014 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.256 -4.206 4.415 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.944 -3.199 5.815 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.134 -2.329 3.077 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.721 -1.340 4.463 1.00 0.00 H new ATOM 76 N PRO A 7 -4.886 -4.716 2.155 1.00 0.00 N ATOM 77 CA PRO A 7 -4.111 -5.626 1.257 1.00 0.00 C ATOM 78 C PRO A 7 -3.017 -4.838 0.524 1.00 0.00 C ATOM 79 O PRO A 7 -1.971 -5.374 0.217 1.00 0.00 O ATOM 80 CB PRO A 7 -5.128 -6.237 0.317 1.00 0.00 C ATOM 81 CG PRO A 7 -6.381 -5.378 0.404 1.00 0.00 C ATOM 82 CD PRO A 7 -6.310 -4.579 1.715 1.00 0.00 C ATOM 0 HA PRO A 7 -3.589 -6.412 1.802 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.746 -6.260 -0.703 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.345 -7.267 0.600 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.443 -4.705 -0.451 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.275 -6.002 0.384 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.579 -3.534 1.559 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.997 -4.978 2.461 1.00 0.00 H new ATOM 90 N CYS A 8 -3.295 -3.584 0.263 1.00 0.00 N ATOM 91 CA CYS A 8 -2.291 -2.733 -0.442 1.00 0.00 C ATOM 92 C CYS A 8 -1.157 -2.436 0.543 1.00 0.00 C ATOM 93 O CYS A 8 0.013 -2.547 0.229 1.00 0.00 O ATOM 94 CB CYS A 8 -2.900 -1.411 -0.870 1.00 0.00 C ATOM 95 SG CYS A 8 -1.732 -0.230 -1.595 1.00 0.00 S ATOM 0 H CYS A 8 -4.168 -3.117 0.506 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.937 -3.260 -1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.690 -1.609 -1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.371 -0.948 -0.003 1.00 0.00 H new ATOM 100 N PHE A 9 -1.565 -2.068 1.729 1.00 0.00 N ATOM 101 CA PHE A 9 -0.586 -1.739 2.799 1.00 0.00 C ATOM 102 C PHE A 9 0.193 -3.013 3.175 1.00 0.00 C ATOM 103 O PHE A 9 1.302 -2.936 3.665 1.00 0.00 O ATOM 104 CB PHE A 9 -1.348 -1.200 4.023 1.00 0.00 C ATOM 105 CG PHE A 9 -0.296 -0.623 4.980 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.145 0.669 4.773 1.00 0.00 C ATOM 107 CD2 PHE A 9 0.236 -1.358 6.024 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.101 1.219 5.590 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.199 -0.803 6.845 1.00 0.00 C ATOM 110 CZ PHE A 9 1.632 0.489 6.625 1.00 0.00 C ATOM 0 H PHE A 9 -2.544 -1.981 2.002 1.00 0.00 H new ATOM 0 HA PHE A 9 0.116 -0.981 2.452 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.063 -0.433 3.726 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.916 -1.995 4.506 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.266 1.252 3.962 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.102 -2.369 6.198 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.437 2.231 5.418 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.613 -1.380 7.659 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.386 0.924 7.264 1.00 0.00 H new ATOM 120 N ALA A 10 -0.416 -4.149 2.928 1.00 0.00 N ATOM 121 CA ALA A 10 0.244 -5.449 3.248 1.00 0.00 C ATOM 122 C ALA A 10 1.459 -5.609 2.330 1.00 0.00 C ATOM 123 O ALA A 10 2.484 -6.108 2.753 1.00 0.00 O ATOM 124 CB ALA A 10 -0.748 -6.598 3.015 1.00 0.00 C ATOM 0 H ALA A 10 -1.346 -4.229 2.517 1.00 0.00 H new ATOM 0 HA ALA A 10 0.562 -5.469 4.290 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.266 -7.548 3.249 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.617 -6.464 3.659 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.065 -6.599 1.972 1.00 0.00 H new ATOM 130 N THR A 11 1.304 -5.173 1.100 1.00 0.00 N ATOM 131 CA THR A 11 2.431 -5.278 0.126 1.00 0.00 C ATOM 132 C THR A 11 3.254 -3.973 0.176 1.00 0.00 C ATOM 133 O THR A 11 4.270 -3.861 -0.484 1.00 0.00 O ATOM 134 CB THR A 11 1.841 -5.547 -1.302 1.00 0.00 C ATOM 135 OG1 THR A 11 2.959 -5.598 -2.175 1.00 0.00 O ATOM 136 CG2 THR A 11 0.952 -4.425 -1.850 1.00 0.00 C ATOM 0 H THR A 11 0.450 -4.752 0.734 1.00 0.00 H new ATOM 0 HA THR A 11 3.095 -6.105 0.377 1.00 0.00 H new ATOM 0 HB THR A 11 1.233 -6.450 -1.237 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.662 -5.002 -1.841 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.590 -4.699 -2.841 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.104 -4.274 -1.182 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.530 -3.503 -1.917 1.00 0.00 H new ATOM 144 N ASN A 12 2.785 -3.029 0.962 1.00 0.00 N ATOM 145 CA ASN A 12 3.484 -1.717 1.114 1.00 0.00 C ATOM 146 C ASN A 12 3.429 -1.283 2.603 1.00 0.00 C ATOM 147 O ASN A 12 2.874 -0.253 2.945 1.00 0.00 O ATOM 148 CB ASN A 12 2.775 -0.697 0.201 1.00 0.00 C ATOM 149 CG ASN A 12 3.447 0.687 0.300 1.00 0.00 C ATOM 150 OD1 ASN A 12 4.615 0.816 0.612 1.00 0.00 O ATOM 151 ND2 ASN A 12 2.738 1.751 0.043 1.00 0.00 N ATOM 0 H ASN A 12 1.931 -3.118 1.513 1.00 0.00 H new ATOM 0 HA ASN A 12 4.533 -1.786 0.825 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.802 -1.046 -0.831 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.725 -0.618 0.484 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.165 2.675 0.105 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.757 1.659 -0.220 1.00 0.00 H new ATOM 158 N PRO A 13 4.020 -2.086 3.462 1.00 0.00 N ATOM 159 CA PRO A 13 3.947 -1.880 4.939 1.00 0.00 C ATOM 160 C PRO A 13 4.797 -0.666 5.340 1.00 0.00 C ATOM 161 O PRO A 13 4.702 -0.163 6.442 1.00 0.00 O ATOM 162 CB PRO A 13 4.453 -3.179 5.555 1.00 0.00 C ATOM 163 CG PRO A 13 5.241 -3.906 4.451 1.00 0.00 C ATOM 164 CD PRO A 13 4.841 -3.284 3.103 1.00 0.00 C ATOM 0 HA PRO A 13 2.937 -1.664 5.289 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.089 -2.978 6.417 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.623 -3.791 5.907 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.314 -3.803 4.616 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.018 -4.973 4.461 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.719 -3.002 2.522 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.270 -3.987 2.497 1.00 0.00 H new ATOM 172 N ASP A 14 5.601 -0.246 4.398 1.00 0.00 N ATOM 173 CA ASP A 14 6.511 0.917 4.587 1.00 0.00 C ATOM 174 C ASP A 14 5.781 2.261 4.479 1.00 0.00 C ATOM 175 O ASP A 14 6.413 3.288 4.639 1.00 0.00 O ATOM 176 CB ASP A 14 7.612 0.834 3.521 1.00 0.00 C ATOM 177 CG ASP A 14 8.358 -0.507 3.665 1.00 0.00 C ATOM 178 OD1 ASP A 14 7.864 -1.466 3.091 1.00 0.00 O ATOM 179 OD2 ASP A 14 9.375 -0.499 4.339 1.00 0.00 O ATOM 0 H ASP A 14 5.664 -0.678 3.476 1.00 0.00 H new ATOM 0 HA ASP A 14 6.928 0.870 5.593 1.00 0.00 H new ATOM 0 HB2 ASP A 14 7.177 0.917 2.525 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.308 1.665 3.635 1.00 0.00 H new ATOM 184 N CYS A 15 4.491 2.244 4.221 1.00 0.00 N ATOM 185 CA CYS A 15 3.764 3.547 4.109 1.00 0.00 C ATOM 186 C CYS A 15 3.224 3.985 5.481 1.00 0.00 C ATOM 187 O CYS A 15 3.354 3.293 6.471 1.00 0.00 O ATOM 188 CB CYS A 15 2.612 3.384 3.091 1.00 0.00 C ATOM 189 SG CYS A 15 1.665 4.895 2.776 1.00 0.00 S ATOM 0 H CYS A 15 3.925 1.406 4.087 1.00 0.00 H new ATOM 0 HA CYS A 15 4.448 4.322 3.763 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.026 3.027 2.148 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.931 2.613 3.453 1.00 0.00 H new HETATM 194 N NH2 A 16 2.613 5.134 5.589 1.00 0.00 N TER 197 NH2 A 16