USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 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= -0.366 K(o=-0.37,f=-3!) USER MOD Single : A 1 ASN N :NH3+ -149:sc= 0.00673 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -1.11 K(o=-1.1,f=-2.7!) USER MOD Single : A 13 THR OG1 : rot -46:sc= 0.186 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 5.082 8.225 0.012 1.00 0.00 N ATOM 2 CA ASN A 1 5.244 7.609 -1.337 1.00 0.00 C ATOM 3 C ASN A 1 3.875 7.282 -1.936 1.00 0.00 C ATOM 4 O ASN A 1 2.866 7.309 -1.259 1.00 0.00 O ATOM 5 CB ASN A 1 6.043 6.329 -1.093 1.00 0.00 C ATOM 6 CG ASN A 1 7.081 6.156 -2.203 1.00 0.00 C ATOM 7 OD1 ASN A 1 7.425 7.102 -2.883 1.00 0.00 O ATOM 8 ND2 ASN A 1 7.601 4.977 -2.414 1.00 0.00 N ATOM 0 H1 ASN A 1 5.862 8.890 0.186 1.00 0.00 H new ATOM 0 H2 ASN A 1 4.176 8.734 0.054 1.00 0.00 H new ATOM 0 H3 ASN A 1 5.094 7.480 0.738 1.00 0.00 H new ATOM 0 HA ASN A 1 5.746 8.275 -2.039 1.00 0.00 H new ATOM 0 HB2 ASN A 1 6.537 6.376 -0.123 1.00 0.00 H new ATOM 0 HB3 ASN A 1 5.374 5.469 -1.069 1.00 0.00 H new ATOM 0 HD21 ASN A 1 8.296 4.850 -3.150 1.00 0.00 H new ATOM 0 HD22 ASN A 1 7.312 4.183 -1.843 1.00 0.00 H new ATOM 17 N ASP A 2 3.830 6.972 -3.204 1.00 0.00 N ATOM 18 CA ASP A 2 2.525 6.643 -3.846 1.00 0.00 C ATOM 19 C ASP A 2 2.614 5.294 -4.565 1.00 0.00 C ATOM 20 O ASP A 2 2.141 5.138 -5.673 1.00 0.00 O ATOM 21 CB ASP A 2 2.282 7.771 -4.850 1.00 0.00 C ATOM 22 CG ASP A 2 0.804 7.794 -5.245 1.00 0.00 C ATOM 23 OD1 ASP A 2 0.390 6.899 -5.962 1.00 0.00 O ATOM 24 OD2 ASP A 2 0.113 8.705 -4.824 1.00 0.00 O ATOM 0 H ASP A 2 4.640 6.932 -3.822 1.00 0.00 H new ATOM 0 HA ASP A 2 1.716 6.562 -3.120 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.568 8.728 -4.414 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.903 7.626 -5.734 1.00 0.00 H new ATOM 29 N ASP A 3 3.218 4.319 -3.944 1.00 0.00 N ATOM 30 CA ASP A 3 3.337 2.981 -4.595 1.00 0.00 C ATOM 31 C ASP A 3 3.726 1.921 -3.561 1.00 0.00 C ATOM 32 O ASP A 3 4.854 1.474 -3.510 1.00 0.00 O ATOM 33 CB ASP A 3 4.446 3.146 -5.634 1.00 0.00 C ATOM 34 CG ASP A 3 4.912 1.767 -6.107 1.00 0.00 C ATOM 35 OD1 ASP A 3 4.185 0.812 -5.891 1.00 0.00 O ATOM 36 OD2 ASP A 3 5.987 1.690 -6.679 1.00 0.00 O ATOM 0 H ASP A 3 3.634 4.389 -3.015 1.00 0.00 H new ATOM 0 HA ASP A 3 2.399 2.656 -5.045 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.082 3.729 -6.480 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.283 3.697 -5.204 1.00 0.00 H new ATOM 41 N CYS A 4 2.799 1.514 -2.735 1.00 0.00 N ATOM 42 CA CYS A 4 3.120 0.482 -1.707 1.00 0.00 C ATOM 43 C CYS A 4 3.518 -0.833 -2.382 1.00 0.00 C ATOM 44 O CYS A 4 3.052 -1.159 -3.455 1.00 0.00 O ATOM 45 CB CYS A 4 1.833 0.300 -0.902 1.00 0.00 C ATOM 46 SG CYS A 4 0.449 -0.012 -2.027 1.00 0.00 S ATOM 0 H CYS A 4 1.836 1.851 -2.728 1.00 0.00 H new ATOM 0 HA CYS A 4 3.955 0.782 -1.074 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.943 -0.531 -0.206 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.636 1.191 -0.306 1.00 0.00 H new ATOM 51 N GLU A 5 4.377 -1.590 -1.757 1.00 0.00 N ATOM 52 CA GLU A 5 4.807 -2.885 -2.358 1.00 0.00 C ATOM 53 C GLU A 5 4.045 -4.046 -1.712 1.00 0.00 C ATOM 54 O GLU A 5 3.497 -4.894 -2.388 1.00 0.00 O ATOM 55 CB GLU A 5 6.301 -2.984 -2.053 1.00 0.00 C ATOM 56 CG GLU A 5 6.995 -3.787 -3.156 1.00 0.00 C ATOM 57 CD GLU A 5 7.490 -2.833 -4.247 1.00 0.00 C ATOM 58 OE1 GLU A 5 7.439 -1.635 -4.026 1.00 0.00 O ATOM 59 OE2 GLU A 5 7.910 -3.319 -5.284 1.00 0.00 O ATOM 0 H GLU A 5 4.800 -1.368 -0.856 1.00 0.00 H new ATOM 0 HA GLU A 5 4.607 -2.933 -3.428 1.00 0.00 H new ATOM 0 HB2 GLU A 5 6.736 -1.987 -1.986 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.455 -3.465 -1.087 1.00 0.00 H new ATOM 0 HG2 GLU A 5 7.833 -4.347 -2.741 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.304 -4.515 -3.581 1.00 0.00 H new ATOM 66 N LEU A 6 4.010 -4.091 -0.409 1.00 0.00 N ATOM 67 CA LEU A 6 3.288 -5.198 0.281 1.00 0.00 C ATOM 68 C LEU A 6 2.390 -4.633 1.384 1.00 0.00 C ATOM 69 O LEU A 6 2.482 -5.021 2.533 1.00 0.00 O ATOM 70 CB LEU A 6 4.388 -6.074 0.883 1.00 0.00 C ATOM 71 CG LEU A 6 4.478 -7.388 0.104 1.00 0.00 C ATOM 72 CD1 LEU A 6 5.466 -7.228 -1.055 1.00 0.00 C ATOM 73 CD2 LEU A 6 4.962 -8.501 1.035 1.00 0.00 C ATOM 0 H LEU A 6 4.450 -3.409 0.209 1.00 0.00 H new ATOM 0 HA LEU A 6 2.646 -5.759 -0.398 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.344 -5.552 0.847 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.174 -6.275 1.933 1.00 0.00 H new ATOM 0 HG LEU A 6 3.494 -7.645 -0.289 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.530 -8.164 -1.610 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.122 -6.435 -1.719 1.00 0.00 H new ATOM 0 HD13 LEU A 6 6.450 -6.971 -0.662 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.026 -9.437 0.480 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.946 -8.244 1.428 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.260 -8.616 1.861 1.00 0.00 H new ATOM 85 N CYS A 7 1.523 -3.718 1.048 1.00 0.00 N ATOM 86 CA CYS A 7 0.625 -3.129 2.080 1.00 0.00 C ATOM 87 C CYS A 7 1.437 -2.740 3.316 1.00 0.00 C ATOM 88 O CYS A 7 1.156 -3.165 4.419 1.00 0.00 O ATOM 89 CB CYS A 7 -0.369 -4.240 2.411 1.00 0.00 C ATOM 90 SG CYS A 7 -1.890 -3.988 1.463 1.00 0.00 S ATOM 0 H CYS A 7 1.398 -3.353 0.104 1.00 0.00 H new ATOM 0 HA CYS A 7 0.123 -2.225 1.735 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.063 -5.212 2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.589 -4.240 3.479 1.00 0.00 H new ATOM 95 N VAL A 8 2.450 -1.940 3.134 1.00 0.00 N ATOM 96 CA VAL A 8 3.295 -1.520 4.289 1.00 0.00 C ATOM 97 C VAL A 8 2.422 -1.026 5.445 1.00 0.00 C ATOM 98 O VAL A 8 2.511 -1.511 6.554 1.00 0.00 O ATOM 99 CB VAL A 8 4.159 -0.380 3.753 1.00 0.00 C ATOM 100 CG1 VAL A 8 4.827 0.345 4.924 1.00 0.00 C ATOM 101 CG2 VAL A 8 5.234 -0.945 2.823 1.00 0.00 C ATOM 0 H VAL A 8 2.731 -1.557 2.232 1.00 0.00 H new ATOM 0 HA VAL A 8 3.893 -2.345 4.676 1.00 0.00 H new ATOM 0 HB VAL A 8 3.534 0.320 3.199 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.444 1.159 4.544 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.061 0.749 5.586 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.452 -0.356 5.477 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.850 -0.130 2.441 1.00 0.00 H new ATOM 0 HG22 VAL A 8 5.861 -1.646 3.375 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.759 -1.462 1.989 1.00 0.00 H new ATOM 111 N ASN A 9 1.587 -0.054 5.197 1.00 0.00 N ATOM 112 CA ASN A 9 0.722 0.479 6.278 1.00 0.00 C ATOM 113 C ASN A 9 -0.749 0.378 5.867 1.00 0.00 C ATOM 114 O ASN A 9 -1.140 -0.496 5.120 1.00 0.00 O ATOM 115 CB ASN A 9 1.147 1.943 6.409 1.00 0.00 C ATOM 116 CG ASN A 9 0.865 2.447 7.824 1.00 0.00 C ATOM 117 OD1 ASN A 9 0.911 1.691 8.775 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.571 3.706 8.002 1.00 0.00 N ATOM 0 H ASN A 9 1.469 0.393 4.288 1.00 0.00 H new ATOM 0 HA ASN A 9 0.825 -0.068 7.215 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.209 2.043 6.184 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.608 2.552 5.683 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.379 4.057 8.940 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.533 4.339 7.203 1.00 0.00 H new ATOM 125 N VAL A 10 -1.558 1.274 6.347 1.00 0.00 N ATOM 126 CA VAL A 10 -3.004 1.252 5.987 1.00 0.00 C ATOM 127 C VAL A 10 -3.276 2.284 4.892 1.00 0.00 C ATOM 128 O VAL A 10 -4.374 2.783 4.750 1.00 0.00 O ATOM 129 CB VAL A 10 -3.739 1.623 7.276 1.00 0.00 C ATOM 130 CG1 VAL A 10 -5.247 1.479 7.065 1.00 0.00 C ATOM 131 CG2 VAL A 10 -3.290 0.691 8.404 1.00 0.00 C ATOM 0 H VAL A 10 -1.281 2.027 6.977 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.328 0.284 5.605 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.508 2.654 7.542 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.770 1.744 7.984 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.567 2.143 6.262 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.480 0.448 6.799 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.813 0.954 9.323 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.521 -0.340 8.138 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.216 0.794 8.555 1.00 0.00 H new ATOM 141 N ALA A 11 -2.275 2.607 4.125 1.00 0.00 N ATOM 142 CA ALA A 11 -2.456 3.611 3.039 1.00 0.00 C ATOM 143 C ALA A 11 -2.108 2.993 1.682 1.00 0.00 C ATOM 144 O ALA A 11 -1.558 3.643 0.815 1.00 0.00 O ATOM 145 CB ALA A 11 -1.480 4.738 3.383 1.00 0.00 C ATOM 0 H ALA A 11 -1.335 2.218 4.203 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.484 3.966 2.969 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.550 5.522 2.629 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.730 5.150 4.360 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.464 4.345 3.405 1.00 0.00 H new ATOM 151 N CYS A 12 -2.425 1.741 1.490 1.00 0.00 N ATOM 152 CA CYS A 12 -2.111 1.083 0.190 1.00 0.00 C ATOM 153 C CYS A 12 -3.390 0.529 -0.445 1.00 0.00 C ATOM 154 O CYS A 12 -4.385 0.320 0.221 1.00 0.00 O ATOM 155 CB CYS A 12 -1.150 -0.054 0.544 1.00 0.00 C ATOM 156 SG CYS A 12 -0.861 -1.079 -0.920 1.00 0.00 S ATOM 0 H CYS A 12 -2.888 1.146 2.177 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.675 1.776 -0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.207 0.353 0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.567 -0.660 1.348 1.00 0.00 H new ATOM 161 N THR A 13 -3.373 0.293 -1.728 1.00 0.00 N ATOM 162 CA THR A 13 -4.589 -0.243 -2.405 1.00 0.00 C ATOM 163 C THR A 13 -4.532 -1.773 -2.472 1.00 0.00 C ATOM 164 O THR A 13 -5.033 -2.382 -3.397 1.00 0.00 O ATOM 165 CB THR A 13 -4.556 0.358 -3.812 1.00 0.00 C ATOM 166 OG1 THR A 13 -5.822 0.178 -4.432 1.00 0.00 O ATOM 167 CG2 THR A 13 -3.475 -0.337 -4.643 1.00 0.00 C ATOM 0 H THR A 13 -2.570 0.448 -2.337 1.00 0.00 H new ATOM 0 HA THR A 13 -5.504 0.015 -1.872 1.00 0.00 H new ATOM 0 HB THR A 13 -4.331 1.422 -3.747 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.125 -0.744 -4.295 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.453 0.093 -5.644 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.504 -0.197 -4.167 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.696 -1.402 -4.710 1.00 0.00 H new ATOM 175 N GLY A 14 -3.928 -2.398 -1.499 1.00 0.00 N ATOM 176 CA GLY A 14 -3.843 -3.887 -1.513 1.00 0.00 C ATOM 177 C GLY A 14 -4.506 -4.454 -0.256 1.00 0.00 C ATOM 178 O GLY A 14 -4.575 -5.652 -0.066 1.00 0.00 O ATOM 0 H GLY A 14 -3.491 -1.944 -0.697 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.334 -4.280 -2.403 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.800 -4.201 -1.559 1.00 0.00 H new ATOM 182 N CYS A 15 -4.998 -3.605 0.606 1.00 0.00 N ATOM 183 CA CYS A 15 -5.658 -4.102 1.849 1.00 0.00 C ATOM 184 C CYS A 15 -6.757 -3.132 2.288 1.00 0.00 C ATOM 185 O CYS A 15 -6.952 -2.891 3.463 1.00 0.00 O ATOM 186 CB CYS A 15 -4.546 -4.158 2.896 1.00 0.00 C ATOM 187 SG CYS A 15 -3.221 -5.245 2.315 1.00 0.00 S ATOM 0 H CYS A 15 -4.972 -2.590 0.504 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.130 -5.074 1.704 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.155 -3.157 3.080 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.942 -4.525 3.843 1.00 0.00 H new ATOM 192 N LEU A 16 -7.479 -2.574 1.355 1.00 0.00 N ATOM 193 CA LEU A 16 -8.564 -1.621 1.724 1.00 0.00 C ATOM 194 C LEU A 16 -9.471 -2.240 2.792 1.00 0.00 C ATOM 195 O LEU A 16 -9.968 -3.329 2.559 1.00 0.00 O ATOM 196 CB LEU A 16 -9.342 -1.384 0.431 1.00 0.00 C ATOM 197 CG LEU A 16 -9.576 0.115 0.244 1.00 0.00 C ATOM 198 CD1 LEU A 16 -10.501 0.629 1.349 1.00 0.00 C ATOM 199 CD2 LEU A 16 -8.237 0.853 0.316 1.00 0.00 C ATOM 200 OXT LEU A 16 -9.652 -1.613 3.823 1.00 0.00 O ATOM 0 H LEU A 16 -7.365 -2.736 0.355 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.173 -0.692 2.139 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.788 -1.785 -0.418 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -10.296 -1.910 0.466 1.00 0.00 H new ATOM 0 HG LEU A 16 -10.037 0.292 -0.728 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.668 1.698 1.216 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.455 0.104 1.299 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.040 0.452 2.321 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.403 1.922 0.183 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.776 0.676 1.288 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.577 0.487 -0.471 1.00 0.00 H new TER 212 LEU A 16