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= -0.0975 K(o=-0.098,f=-0.84) USER MOD Single : A 1 ASN N :NH3+ -158:sc= 0.00279 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -6.34! C(o=-6.3!,f=-17!) USER MOD Single : A 13 THR OG1 : rot -93:sc= 0.737 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -5.989 2.152 -10.618 1.00 0.00 N ATOM 2 CA ASN A 1 -4.859 1.319 -10.115 1.00 0.00 C ATOM 3 C ASN A 1 -5.228 0.676 -8.776 1.00 0.00 C ATOM 4 O ASN A 1 -6.332 0.820 -8.291 1.00 0.00 O ATOM 5 CB ASN A 1 -3.695 2.295 -9.941 1.00 0.00 C ATOM 6 CG ASN A 1 -2.478 1.777 -10.711 1.00 0.00 C ATOM 7 OD1 ASN A 1 -2.260 0.585 -10.796 1.00 0.00 O ATOM 8 ND2 ASN A 1 -1.671 2.631 -11.279 1.00 0.00 N ATOM 0 H1 ASN A 1 -5.899 2.274 -11.647 1.00 0.00 H new ATOM 0 H2 ASN A 1 -6.891 1.681 -10.402 1.00 0.00 H new ATOM 0 H3 ASN A 1 -5.966 3.083 -10.156 1.00 0.00 H new ATOM 0 HA ASN A 1 -4.610 0.506 -10.797 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -3.977 3.283 -10.306 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -3.451 2.403 -8.884 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -0.857 2.298 -11.795 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -1.855 3.632 -11.207 1.00 0.00 H new ATOM 17 N ASP A 2 -4.311 -0.030 -8.173 1.00 0.00 N ATOM 18 CA ASP A 2 -4.611 -0.681 -6.865 1.00 0.00 C ATOM 19 C ASP A 2 -3.418 -1.522 -6.406 1.00 0.00 C ATOM 20 O ASP A 2 -3.567 -2.654 -5.988 1.00 0.00 O ATOM 21 CB ASP A 2 -5.824 -1.571 -7.135 1.00 0.00 C ATOM 22 CG ASP A 2 -6.905 -1.291 -6.090 1.00 0.00 C ATOM 23 OD1 ASP A 2 -6.549 -1.014 -4.956 1.00 0.00 O ATOM 24 OD2 ASP A 2 -8.072 -1.359 -6.440 1.00 0.00 O ATOM 0 H ASP A 2 -3.368 -0.184 -8.529 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.807 0.046 -6.077 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -6.212 -1.381 -8.135 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -5.533 -2.621 -7.100 1.00 0.00 H new ATOM 29 N ASP A 3 -2.233 -0.979 -6.479 1.00 0.00 N ATOM 30 CA ASP A 3 -1.032 -1.750 -6.045 1.00 0.00 C ATOM 31 C ASP A 3 -0.403 -1.100 -4.810 1.00 0.00 C ATOM 32 O ASP A 3 0.328 -0.134 -4.909 1.00 0.00 O ATOM 33 CB ASP A 3 -0.070 -1.689 -7.232 1.00 0.00 C ATOM 34 CG ASP A 3 0.172 -0.228 -7.618 1.00 0.00 C ATOM 35 OD1 ASP A 3 -0.799 0.480 -7.820 1.00 0.00 O ATOM 36 OD2 ASP A 3 1.327 0.157 -7.704 1.00 0.00 O ATOM 0 H ASP A 3 -2.044 -0.036 -6.820 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.278 -2.776 -5.773 1.00 0.00 H new ATOM 0 HB2 ASP A 3 0.874 -2.169 -6.974 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -0.485 -2.236 -8.079 1.00 0.00 H new ATOM 41 N CYS A 4 -0.679 -1.623 -3.647 1.00 0.00 N ATOM 42 CA CYS A 4 -0.096 -1.034 -2.407 1.00 0.00 C ATOM 43 C CYS A 4 -0.171 0.494 -2.463 1.00 0.00 C ATOM 44 O CYS A 4 0.655 1.187 -1.901 1.00 0.00 O ATOM 45 CB CYS A 4 1.360 -1.504 -2.393 1.00 0.00 C ATOM 46 SG CYS A 4 1.409 -3.314 -2.408 1.00 0.00 S ATOM 0 H CYS A 4 -1.283 -2.432 -3.501 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.631 -1.343 -1.509 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.890 -1.108 -3.259 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.868 -1.123 -1.507 1.00 0.00 H new ATOM 51 N GLU A 5 -1.156 1.025 -3.134 1.00 0.00 N ATOM 52 CA GLU A 5 -1.286 2.508 -3.223 1.00 0.00 C ATOM 53 C GLU A 5 -2.325 3.003 -2.221 1.00 0.00 C ATOM 54 O GLU A 5 -2.855 4.090 -2.337 1.00 0.00 O ATOM 55 CB GLU A 5 -1.749 2.777 -4.651 1.00 0.00 C ATOM 56 CG GLU A 5 -1.422 4.222 -5.032 1.00 0.00 C ATOM 57 CD GLU A 5 -1.081 4.292 -6.523 1.00 0.00 C ATOM 58 OE1 GLU A 5 0.043 3.965 -6.869 1.00 0.00 O ATOM 59 OE2 GLU A 5 -1.949 4.671 -7.292 1.00 0.00 O ATOM 0 H GLU A 5 -1.877 0.496 -3.625 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.352 3.022 -2.994 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.258 2.089 -5.339 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.821 2.602 -4.736 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.271 4.869 -4.812 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.583 4.585 -4.439 1.00 0.00 H new ATOM 66 N LEU A 6 -2.618 2.205 -1.239 1.00 0.00 N ATOM 67 CA LEU A 6 -3.624 2.608 -0.216 1.00 0.00 C ATOM 68 C LEU A 6 -3.257 2.019 1.149 1.00 0.00 C ATOM 69 O LEU A 6 -3.988 1.226 1.709 1.00 0.00 O ATOM 70 CB LEU A 6 -4.947 2.022 -0.711 1.00 0.00 C ATOM 71 CG LEU A 6 -5.480 2.867 -1.869 1.00 0.00 C ATOM 72 CD1 LEU A 6 -5.197 2.154 -3.193 1.00 0.00 C ATOM 73 CD2 LEU A 6 -6.988 3.058 -1.707 1.00 0.00 C ATOM 0 H LEU A 6 -2.203 1.284 -1.097 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.676 3.690 -0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.801 0.992 -1.036 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.673 2.000 0.101 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.987 3.839 -1.867 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.577 2.756 -4.019 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.122 2.016 -3.309 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.690 1.182 -3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.369 3.660 -2.532 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.480 2.086 -1.710 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.191 3.565 -0.764 1.00 0.00 H new ATOM 85 N CYS A 7 -2.131 2.399 1.688 1.00 0.00 N ATOM 86 CA CYS A 7 -1.726 1.855 3.017 1.00 0.00 C ATOM 87 C CYS A 7 -0.450 2.544 3.509 1.00 0.00 C ATOM 88 O CYS A 7 -0.028 3.550 2.976 1.00 0.00 O ATOM 89 CB CYS A 7 -1.470 0.368 2.773 1.00 0.00 C ATOM 90 SG CYS A 7 -0.278 0.174 1.424 1.00 0.00 S ATOM 0 H CYS A 7 -1.476 3.059 1.269 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.488 2.020 3.779 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.088 -0.100 3.680 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.403 -0.136 2.523 1.00 0.00 H new ATOM 95 N VAL A 8 0.166 2.005 4.526 1.00 0.00 N ATOM 96 CA VAL A 8 1.413 2.619 5.059 1.00 0.00 C ATOM 97 C VAL A 8 2.465 2.712 3.954 1.00 0.00 C ATOM 98 O VAL A 8 3.321 1.861 3.822 1.00 0.00 O ATOM 99 CB VAL A 8 1.876 1.675 6.167 1.00 0.00 C ATOM 100 CG1 VAL A 8 3.222 2.153 6.716 1.00 0.00 C ATOM 101 CG2 VAL A 8 0.841 1.665 7.294 1.00 0.00 C ATOM 0 H VAL A 8 -0.143 1.163 5.011 1.00 0.00 H new ATOM 0 HA VAL A 8 1.253 3.631 5.430 1.00 0.00 H new ATOM 0 HB VAL A 8 1.985 0.668 5.764 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.552 1.479 7.507 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.960 2.161 5.914 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.114 3.160 7.119 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.171 0.991 8.085 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.732 2.672 7.697 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.118 1.324 6.904 1.00 0.00 H new ATOM 111 N ASN A 9 2.397 3.743 3.158 1.00 0.00 N ATOM 112 CA ASN A 9 3.383 3.914 2.046 1.00 0.00 C ATOM 113 C ASN A 9 3.062 2.938 0.906 1.00 0.00 C ATOM 114 O ASN A 9 2.195 2.095 1.023 1.00 0.00 O ATOM 115 CB ASN A 9 4.765 3.643 2.682 1.00 0.00 C ATOM 116 CG ASN A 9 5.376 2.336 2.154 1.00 0.00 C ATOM 117 OD1 ASN A 9 5.716 2.238 0.992 1.00 0.00 O ATOM 118 ND2 ASN A 9 5.529 1.327 2.966 1.00 0.00 N ATOM 0 H ASN A 9 1.697 4.481 3.228 1.00 0.00 H new ATOM 0 HA ASN A 9 3.355 4.909 1.603 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.436 4.474 2.466 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.664 3.588 3.766 1.00 0.00 H new ATOM 0 HD21 ASN A 9 5.934 0.455 2.625 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.243 1.410 3.942 1.00 0.00 H new ATOM 125 N VAL A 10 3.754 3.049 -0.195 1.00 0.00 N ATOM 126 CA VAL A 10 3.486 2.131 -1.339 1.00 0.00 C ATOM 127 C VAL A 10 4.673 1.191 -1.557 1.00 0.00 C ATOM 128 O VAL A 10 5.433 1.341 -2.494 1.00 0.00 O ATOM 129 CB VAL A 10 3.299 3.050 -2.547 1.00 0.00 C ATOM 130 CG1 VAL A 10 2.669 2.260 -3.695 1.00 0.00 C ATOM 131 CG2 VAL A 10 2.382 4.214 -2.165 1.00 0.00 C ATOM 0 H VAL A 10 4.493 3.735 -0.352 1.00 0.00 H new ATOM 0 HA VAL A 10 2.614 1.501 -1.166 1.00 0.00 H new ATOM 0 HB VAL A 10 4.267 3.439 -2.862 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.535 2.914 -4.557 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.322 1.431 -3.967 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.700 1.871 -3.381 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.248 4.869 -3.026 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.413 3.826 -1.850 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.830 4.777 -1.346 1.00 0.00 H new ATOM 141 N ALA A 11 4.837 0.219 -0.702 1.00 0.00 N ATOM 142 CA ALA A 11 5.972 -0.733 -0.864 1.00 0.00 C ATOM 143 C ALA A 11 5.521 -2.149 -0.508 1.00 0.00 C ATOM 144 O ALA A 11 6.318 -3.004 -0.175 1.00 0.00 O ATOM 145 CB ALA A 11 7.044 -0.246 0.111 1.00 0.00 C ATOM 0 H ALA A 11 4.234 0.043 0.102 1.00 0.00 H new ATOM 0 HA ALA A 11 6.344 -0.765 -1.888 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.915 -0.899 0.050 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.335 0.772 -0.147 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.648 -0.264 1.126 1.00 0.00 H new ATOM 151 N CYS A 12 4.245 -2.399 -0.585 1.00 0.00 N ATOM 152 CA CYS A 12 3.720 -3.758 -0.261 1.00 0.00 C ATOM 153 C CYS A 12 4.447 -4.338 0.957 1.00 0.00 C ATOM 154 O CYS A 12 4.710 -5.521 1.030 1.00 0.00 O ATOM 155 CB CYS A 12 4.001 -4.593 -1.509 1.00 0.00 C ATOM 156 SG CYS A 12 3.302 -3.759 -2.957 1.00 0.00 S ATOM 0 H CYS A 12 3.537 -1.718 -0.860 1.00 0.00 H new ATOM 0 HA CYS A 12 2.659 -3.743 -0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.075 -4.728 -1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.565 -5.586 -1.402 1.00 0.00 H new ATOM 161 N THR A 13 4.768 -3.512 1.916 1.00 0.00 N ATOM 162 CA THR A 13 5.473 -4.013 3.131 1.00 0.00 C ATOM 163 C THR A 13 4.954 -3.285 4.373 1.00 0.00 C ATOM 164 O THR A 13 5.183 -2.106 4.553 1.00 0.00 O ATOM 165 CB THR A 13 6.951 -3.693 2.900 1.00 0.00 C ATOM 166 OG1 THR A 13 7.068 -2.393 2.339 1.00 0.00 O ATOM 167 CG2 THR A 13 7.556 -4.720 1.943 1.00 0.00 C ATOM 0 H THR A 13 4.572 -2.511 1.911 1.00 0.00 H new ATOM 0 HA THR A 13 5.312 -5.079 3.292 1.00 0.00 H new ATOM 0 HB THR A 13 7.484 -3.730 3.850 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.095 -2.460 1.362 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.609 -4.490 1.780 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.465 -5.717 2.374 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.026 -4.687 0.991 1.00 0.00 H new ATOM 175 N GLY A 14 4.252 -3.977 5.225 1.00 0.00 N ATOM 176 CA GLY A 14 3.712 -3.323 6.449 1.00 0.00 C ATOM 177 C GLY A 14 2.579 -2.376 6.054 1.00 0.00 C ATOM 178 O GLY A 14 2.446 -1.291 6.587 1.00 0.00 O ATOM 0 H GLY A 14 4.029 -4.967 5.127 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.346 -4.076 7.147 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.501 -2.772 6.960 1.00 0.00 H new ATOM 182 N CYS A 15 1.760 -2.778 5.121 1.00 0.00 N ATOM 183 CA CYS A 15 0.635 -1.906 4.686 1.00 0.00 C ATOM 184 C CYS A 15 -0.649 -2.298 5.417 1.00 0.00 C ATOM 185 O CYS A 15 -1.382 -3.167 4.990 1.00 0.00 O ATOM 186 CB CYS A 15 0.484 -2.157 3.190 1.00 0.00 C ATOM 187 SG CYS A 15 1.269 -0.812 2.268 1.00 0.00 S ATOM 0 H CYS A 15 1.823 -3.676 4.641 1.00 0.00 H new ATOM 0 HA CYS A 15 0.826 -0.856 4.906 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.941 -3.110 2.923 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.572 -2.225 2.927 1.00 0.00 H new ATOM 192 N LEU A 16 -0.920 -1.660 6.514 1.00 0.00 N ATOM 193 CA LEU A 16 -2.154 -1.983 7.285 1.00 0.00 C ATOM 194 C LEU A 16 -3.002 -0.724 7.478 1.00 0.00 C ATOM 195 O LEU A 16 -3.115 -0.277 8.608 1.00 0.00 O ATOM 196 CB LEU A 16 -1.653 -2.506 8.631 1.00 0.00 C ATOM 197 CG LEU A 16 -2.490 -3.714 9.053 1.00 0.00 C ATOM 198 CD1 LEU A 16 -1.840 -4.388 10.262 1.00 0.00 C ATOM 199 CD2 LEU A 16 -3.901 -3.253 9.422 1.00 0.00 C ATOM 200 OXT LEU A 16 -3.524 -0.227 6.494 1.00 0.00 O ATOM 0 H LEU A 16 -0.339 -0.924 6.916 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.783 -2.712 6.773 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.602 -2.787 8.556 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.720 -1.722 9.385 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.545 -4.424 8.228 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.437 -5.249 10.563 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.835 -4.717 9.998 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.784 -3.679 11.088 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.498 -4.114 9.723 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.848 -2.542 10.247 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.364 -2.774 8.560 1.00 0.00 H new TER 212 LEU A 16