USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 Single : A 1 ASN : amide:sc= -0.042 X(o=-0.042,f=-0.26) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -3.49! C(o=-3.5!,f=-16!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0137 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 6.784 6.659 -7.467 1.00 0.00 N ATOM 2 CA ASN A 1 7.422 6.888 -6.139 1.00 0.00 C ATOM 3 C ASN A 1 6.380 6.766 -5.022 1.00 0.00 C ATOM 4 O ASN A 1 5.192 6.854 -5.257 1.00 0.00 O ATOM 5 CB ASN A 1 7.972 8.312 -6.207 1.00 0.00 C ATOM 6 CG ASN A 1 9.370 8.352 -5.584 1.00 0.00 C ATOM 7 OD1 ASN A 1 10.223 7.560 -5.929 1.00 0.00 O ATOM 8 ND2 ASN A 1 9.639 9.247 -4.674 1.00 0.00 N ATOM 0 H1 ASN A 1 7.501 6.744 -8.216 1.00 0.00 H new ATOM 0 H2 ASN A 1 6.368 5.706 -7.493 1.00 0.00 H new ATOM 0 H3 ASN A 1 6.037 7.367 -7.620 1.00 0.00 H new ATOM 0 HA ASN A 1 8.203 6.159 -5.924 1.00 0.00 H new ATOM 0 HB2 ASN A 1 8.015 8.647 -7.243 1.00 0.00 H new ATOM 0 HB3 ASN A 1 7.307 8.995 -5.678 1.00 0.00 H new ATOM 0 HD21 ASN A 1 10.567 9.282 -4.252 1.00 0.00 H new ATOM 0 HD22 ASN A 1 8.922 9.912 -4.385 1.00 0.00 H new ATOM 17 N ASP A 2 6.819 6.566 -3.809 1.00 0.00 N ATOM 18 CA ASP A 2 5.854 6.440 -2.677 1.00 0.00 C ATOM 19 C ASP A 2 4.796 5.381 -2.994 1.00 0.00 C ATOM 20 O ASP A 2 3.669 5.462 -2.547 1.00 0.00 O ATOM 21 CB ASP A 2 5.210 7.822 -2.549 1.00 0.00 C ATOM 22 CG ASP A 2 5.444 8.365 -1.138 1.00 0.00 C ATOM 23 OD1 ASP A 2 4.732 7.949 -0.238 1.00 0.00 O ATOM 24 OD2 ASP A 2 6.331 9.187 -0.981 1.00 0.00 O ATOM 0 H ASP A 2 7.803 6.484 -3.552 1.00 0.00 H new ATOM 0 HA ASP A 2 6.342 6.130 -1.753 1.00 0.00 H new ATOM 0 HB2 ASP A 2 5.634 8.503 -3.287 1.00 0.00 H new ATOM 0 HB3 ASP A 2 4.141 7.757 -2.753 1.00 0.00 H new ATOM 29 N ASP A 3 5.150 4.384 -3.759 1.00 0.00 N ATOM 30 CA ASP A 3 4.162 3.320 -4.101 1.00 0.00 C ATOM 31 C ASP A 3 4.289 2.150 -3.123 1.00 0.00 C ATOM 32 O ASP A 3 5.269 1.432 -3.122 1.00 0.00 O ATOM 33 CB ASP A 3 4.530 2.876 -5.518 1.00 0.00 C ATOM 34 CG ASP A 3 3.592 1.749 -5.957 1.00 0.00 C ATOM 35 OD1 ASP A 3 3.402 0.826 -5.181 1.00 0.00 O ATOM 36 OD2 ASP A 3 3.081 1.827 -7.062 1.00 0.00 O ATOM 0 H ASP A 3 6.079 4.260 -4.162 1.00 0.00 H new ATOM 0 HA ASP A 3 3.134 3.676 -4.041 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.452 3.718 -6.206 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.565 2.535 -5.547 1.00 0.00 H new ATOM 41 N CYS A 4 3.305 1.951 -2.290 1.00 0.00 N ATOM 42 CA CYS A 4 3.371 0.826 -1.315 1.00 0.00 C ATOM 43 C CYS A 4 3.774 -0.467 -2.026 1.00 0.00 C ATOM 44 O CYS A 4 3.423 -0.696 -3.167 1.00 0.00 O ATOM 45 CB CYS A 4 1.958 0.706 -0.744 1.00 0.00 C ATOM 46 SG CYS A 4 0.753 0.726 -2.096 1.00 0.00 S ATOM 0 H CYS A 4 2.459 2.518 -2.242 1.00 0.00 H new ATOM 0 HA CYS A 4 4.110 1.003 -0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.863 -0.217 -0.172 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.762 1.528 -0.056 1.00 0.00 H new ATOM 51 N GLU A 5 4.508 -1.315 -1.361 1.00 0.00 N ATOM 52 CA GLU A 5 4.932 -2.594 -1.999 1.00 0.00 C ATOM 53 C GLU A 5 3.941 -3.707 -1.652 1.00 0.00 C ATOM 54 O GLU A 5 3.328 -4.299 -2.519 1.00 0.00 O ATOM 55 CB GLU A 5 6.308 -2.895 -1.405 1.00 0.00 C ATOM 56 CG GLU A 5 6.816 -4.233 -1.946 1.00 0.00 C ATOM 57 CD GLU A 5 8.112 -4.615 -1.228 1.00 0.00 C ATOM 58 OE1 GLU A 5 8.420 -3.987 -0.229 1.00 0.00 O ATOM 59 OE2 GLU A 5 8.775 -5.528 -1.692 1.00 0.00 O ATOM 0 H GLU A 5 4.833 -1.178 -0.404 1.00 0.00 H new ATOM 0 HA GLU A 5 4.965 -2.525 -3.086 1.00 0.00 H new ATOM 0 HB2 GLU A 5 7.008 -2.099 -1.659 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.247 -2.930 -0.317 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.063 -5.007 -1.797 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.990 -4.161 -3.020 1.00 0.00 H new ATOM 66 N LEU A 6 3.776 -3.993 -0.390 1.00 0.00 N ATOM 67 CA LEU A 6 2.823 -5.064 0.016 1.00 0.00 C ATOM 68 C LEU A 6 1.939 -4.568 1.162 1.00 0.00 C ATOM 69 O LEU A 6 1.789 -5.225 2.174 1.00 0.00 O ATOM 70 CB LEU A 6 3.701 -6.225 0.479 1.00 0.00 C ATOM 71 CG LEU A 6 3.348 -7.483 -0.317 1.00 0.00 C ATOM 72 CD1 LEU A 6 4.604 -8.335 -0.507 1.00 0.00 C ATOM 73 CD2 LEU A 6 2.295 -8.289 0.447 1.00 0.00 C ATOM 0 H LEU A 6 4.261 -3.530 0.379 1.00 0.00 H new ATOM 0 HA LEU A 6 2.159 -5.359 -0.797 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.753 -5.977 0.339 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.554 -6.403 1.544 1.00 0.00 H new ATOM 0 HG LEU A 6 2.952 -7.198 -1.292 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.353 -9.231 -1.074 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.355 -7.761 -1.050 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.000 -8.621 0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.042 -9.186 -0.119 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.692 -8.574 1.421 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.400 -7.682 0.583 1.00 0.00 H new ATOM 85 N CYS A 7 1.356 -3.411 1.013 1.00 0.00 N ATOM 86 CA CYS A 7 0.486 -2.870 2.095 1.00 0.00 C ATOM 87 C CYS A 7 1.290 -2.720 3.389 1.00 0.00 C ATOM 88 O CYS A 7 0.883 -3.172 4.440 1.00 0.00 O ATOM 89 CB CYS A 7 -0.622 -3.908 2.264 1.00 0.00 C ATOM 90 SG CYS A 7 -2.214 -3.165 1.834 1.00 0.00 S ATOM 0 H CYS A 7 1.444 -2.817 0.189 1.00 0.00 H new ATOM 0 HA CYS A 7 0.086 -1.885 1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.427 -4.771 1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.643 -4.269 3.292 1.00 0.00 H new ATOM 95 N VAL A 8 2.429 -2.089 3.318 1.00 0.00 N ATOM 96 CA VAL A 8 3.262 -1.908 4.542 1.00 0.00 C ATOM 97 C VAL A 8 2.416 -1.326 5.677 1.00 0.00 C ATOM 98 O VAL A 8 2.608 -1.647 6.834 1.00 0.00 O ATOM 99 CB VAL A 8 4.359 -0.925 4.131 1.00 0.00 C ATOM 100 CG1 VAL A 8 5.178 -0.529 5.361 1.00 0.00 C ATOM 101 CG2 VAL A 8 5.277 -1.587 3.099 1.00 0.00 C ATOM 0 H VAL A 8 2.820 -1.690 2.465 1.00 0.00 H new ATOM 0 HA VAL A 8 3.673 -2.850 4.905 1.00 0.00 H new ATOM 0 HB VAL A 8 3.904 -0.035 3.696 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.960 0.172 5.067 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.526 -0.058 6.096 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.633 -1.418 5.797 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.059 -0.887 2.806 1.00 0.00 H new ATOM 0 HG22 VAL A 8 5.731 -2.477 3.534 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.695 -1.869 2.222 1.00 0.00 H new ATOM 111 N ASN A 9 1.484 -0.471 5.359 1.00 0.00 N ATOM 112 CA ASN A 9 0.631 0.131 6.419 1.00 0.00 C ATOM 113 C ASN A 9 -0.778 0.382 5.876 1.00 0.00 C ATOM 114 O ASN A 9 -1.310 -0.400 5.113 1.00 0.00 O ATOM 115 CB ASN A 9 1.322 1.448 6.774 1.00 0.00 C ATOM 116 CG ASN A 9 1.182 2.431 5.608 1.00 0.00 C ATOM 117 OD1 ASN A 9 0.625 2.097 4.580 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.670 3.635 5.724 1.00 0.00 N ATOM 0 H ASN A 9 1.277 -0.163 4.409 1.00 0.00 H new ATOM 0 HA ASN A 9 0.522 -0.516 7.289 1.00 0.00 H new ATOM 0 HB2 ASN A 9 0.879 1.872 7.675 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.376 1.271 6.990 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.584 4.297 4.952 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.137 3.915 6.586 1.00 0.00 H new ATOM 125 N VAL A 10 -1.382 1.468 6.263 1.00 0.00 N ATOM 126 CA VAL A 10 -2.757 1.776 5.772 1.00 0.00 C ATOM 127 C VAL A 10 -2.697 2.796 4.631 1.00 0.00 C ATOM 128 O VAL A 10 -3.429 3.765 4.614 1.00 0.00 O ATOM 129 CB VAL A 10 -3.485 2.367 6.979 1.00 0.00 C ATOM 130 CG1 VAL A 10 -2.929 3.760 7.281 1.00 0.00 C ATOM 131 CG2 VAL A 10 -4.981 2.471 6.672 1.00 0.00 C ATOM 0 H VAL A 10 -0.984 2.159 6.899 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.263 0.893 5.382 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.335 1.721 7.844 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.449 4.180 8.142 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.864 3.687 7.500 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.078 4.406 6.416 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.501 2.892 7.533 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.131 3.116 5.806 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.378 1.479 6.458 1.00 0.00 H new ATOM 141 N ALA A 11 -1.832 2.585 3.674 1.00 0.00 N ATOM 142 CA ALA A 11 -1.731 3.546 2.538 1.00 0.00 C ATOM 143 C ALA A 11 -1.568 2.791 1.216 1.00 0.00 C ATOM 144 O ALA A 11 -0.689 3.081 0.429 1.00 0.00 O ATOM 145 CB ALA A 11 -0.485 4.381 2.835 1.00 0.00 C ATOM 0 H ALA A 11 -1.193 1.791 3.630 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.623 4.164 2.441 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.341 5.115 2.042 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.611 4.896 3.787 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.386 3.728 2.888 1.00 0.00 H new ATOM 151 N CYS A 12 -2.410 1.825 0.966 1.00 0.00 N ATOM 152 CA CYS A 12 -2.302 1.056 -0.308 1.00 0.00 C ATOM 153 C CYS A 12 -3.664 0.466 -0.689 1.00 0.00 C ATOM 154 O CYS A 12 -4.536 0.304 0.143 1.00 0.00 O ATOM 155 CB CYS A 12 -1.298 -0.060 -0.015 1.00 0.00 C ATOM 156 SG CYS A 12 -0.607 -0.673 -1.571 1.00 0.00 S ATOM 0 H CYS A 12 -3.166 1.535 1.586 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.983 1.683 -1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.500 0.313 0.628 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.787 -0.872 0.523 1.00 0.00 H new ATOM 161 N THR A 13 -3.853 0.147 -1.939 1.00 0.00 N ATOM 162 CA THR A 13 -5.159 -0.430 -2.372 1.00 0.00 C ATOM 163 C THR A 13 -5.080 -1.960 -2.399 1.00 0.00 C ATOM 164 O THR A 13 -5.701 -2.607 -3.219 1.00 0.00 O ATOM 165 CB THR A 13 -5.387 0.120 -3.782 1.00 0.00 C ATOM 166 OG1 THR A 13 -4.572 1.266 -3.978 1.00 0.00 O ATOM 167 CG2 THR A 13 -6.858 0.501 -3.951 1.00 0.00 C ATOM 0 H THR A 13 -3.161 0.260 -2.680 1.00 0.00 H new ATOM 0 HA THR A 13 -5.971 -0.166 -1.695 1.00 0.00 H new ATOM 0 HB THR A 13 -5.126 -0.641 -4.517 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.715 1.619 -4.881 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.019 0.893 -4.955 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.482 -0.380 -3.801 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.123 1.263 -3.218 1.00 0.00 H new ATOM 175 N GLY A 14 -4.322 -2.540 -1.510 1.00 0.00 N ATOM 176 CA GLY A 14 -4.206 -4.026 -1.487 1.00 0.00 C ATOM 177 C GLY A 14 -4.420 -4.533 -0.059 1.00 0.00 C ATOM 178 O GLY A 14 -3.914 -5.570 0.323 1.00 0.00 O ATOM 0 H GLY A 14 -3.778 -2.050 -0.799 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.944 -4.469 -2.156 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.224 -4.330 -1.849 1.00 0.00 H new ATOM 182 N CYS A 15 -5.163 -3.812 0.734 1.00 0.00 N ATOM 183 CA CYS A 15 -5.406 -4.256 2.137 1.00 0.00 C ATOM 184 C CYS A 15 -6.886 -4.588 2.342 1.00 0.00 C ATOM 185 O CYS A 15 -7.457 -4.306 3.377 1.00 0.00 O ATOM 186 CB CYS A 15 -4.998 -3.065 3.004 1.00 0.00 C ATOM 187 SG CYS A 15 -3.284 -3.271 3.543 1.00 0.00 S ATOM 0 H CYS A 15 -5.613 -2.935 0.472 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.844 -5.156 2.388 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.104 -2.138 2.441 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.656 -2.989 3.870 1.00 0.00 H new ATOM 192 N LEU A 16 -7.513 -5.185 1.365 1.00 0.00 N ATOM 193 CA LEU A 16 -8.955 -5.534 1.509 1.00 0.00 C ATOM 194 C LEU A 16 -9.127 -6.659 2.532 1.00 0.00 C ATOM 195 O LEU A 16 -8.159 -7.357 2.785 1.00 0.00 O ATOM 196 CB LEU A 16 -9.393 -6.000 0.120 1.00 0.00 C ATOM 197 CG LEU A 16 -10.814 -5.506 -0.159 1.00 0.00 C ATOM 198 CD1 LEU A 16 -10.806 -3.981 -0.293 1.00 0.00 C ATOM 199 CD2 LEU A 16 -11.324 -6.130 -1.459 1.00 0.00 C ATOM 200 OXT LEU A 16 -10.225 -6.803 3.047 1.00 0.00 O ATOM 0 H LEU A 16 -7.090 -5.446 0.474 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.550 -4.691 1.861 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.708 -5.617 -0.637 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.357 -7.088 0.061 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.468 -5.795 0.664 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -11.818 -3.628 -0.492 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -10.442 -3.536 0.633 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.152 -3.691 -1.116 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -12.336 -5.779 -1.659 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.671 -5.841 -2.282 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -11.329 -7.216 -1.364 1.00 0.00 H new TER 212 LEU A 16