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= -2.69 K(o=-2.7,f=-0.44) USER MOD Single : A 1 ASN N :NH3+ -107:sc= 0.0821 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -5.81! C(o=-5.8!,f=-6.2!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 6.577 4.451 -8.186 1.00 0.00 N ATOM 2 CA ASN A 1 7.274 4.709 -6.892 1.00 0.00 C ATOM 3 C ASN A 1 6.264 5.136 -5.823 1.00 0.00 C ATOM 4 O ASN A 1 5.135 5.469 -6.121 1.00 0.00 O ATOM 5 CB ASN A 1 8.255 5.844 -7.191 1.00 0.00 C ATOM 6 CG ASN A 1 9.288 5.934 -6.066 1.00 0.00 C ATOM 7 OD1 ASN A 1 10.381 5.416 -6.186 1.00 0.00 O ATOM 8 ND2 ASN A 1 8.986 6.572 -4.969 1.00 0.00 N ATOM 0 H1 ASN A 1 6.545 3.427 -8.365 1.00 0.00 H new ATOM 0 H2 ASN A 1 5.608 4.825 -8.139 1.00 0.00 H new ATOM 0 H3 ASN A 1 7.092 4.921 -8.958 1.00 0.00 H new ATOM 0 HA ASN A 1 7.781 3.823 -6.511 1.00 0.00 H new ATOM 0 HB2 ASN A 1 8.754 5.667 -8.144 1.00 0.00 H new ATOM 0 HB3 ASN A 1 7.718 6.788 -7.283 1.00 0.00 H new ATOM 0 HD21 ASN A 1 9.667 6.636 -4.212 1.00 0.00 H new ATOM 0 HD22 ASN A 1 8.069 7.007 -4.868 1.00 0.00 H new ATOM 17 N ASP A 2 6.664 5.129 -4.580 1.00 0.00 N ATOM 18 CA ASP A 2 5.725 5.533 -3.494 1.00 0.00 C ATOM 19 C ASP A 2 4.420 4.739 -3.604 1.00 0.00 C ATOM 20 O ASP A 2 3.341 5.297 -3.617 1.00 0.00 O ATOM 21 CB ASP A 2 5.465 7.022 -3.727 1.00 0.00 C ATOM 22 CG ASP A 2 6.640 7.835 -3.180 1.00 0.00 C ATOM 23 OD1 ASP A 2 7.206 7.423 -2.182 1.00 0.00 O ATOM 24 OD2 ASP A 2 6.952 8.858 -3.768 1.00 0.00 O ATOM 0 H ASP A 2 7.598 4.862 -4.270 1.00 0.00 H new ATOM 0 HA ASP A 2 6.134 5.341 -2.502 1.00 0.00 H new ATOM 0 HB2 ASP A 2 5.337 7.218 -4.792 1.00 0.00 H new ATOM 0 HB3 ASP A 2 4.540 7.322 -3.235 1.00 0.00 H new ATOM 29 N ASP A 3 4.512 3.440 -3.685 1.00 0.00 N ATOM 30 CA ASP A 3 3.278 2.612 -3.794 1.00 0.00 C ATOM 31 C ASP A 3 3.389 1.373 -2.903 1.00 0.00 C ATOM 32 O ASP A 3 4.043 0.407 -3.246 1.00 0.00 O ATOM 33 CB ASP A 3 3.204 2.206 -5.266 1.00 0.00 C ATOM 34 CG ASP A 3 1.947 2.808 -5.898 1.00 0.00 C ATOM 35 OD1 ASP A 3 1.524 3.858 -5.444 1.00 0.00 O ATOM 36 OD2 ASP A 3 1.430 2.208 -6.827 1.00 0.00 O ATOM 0 H ASP A 3 5.387 2.917 -3.680 1.00 0.00 H new ATOM 0 HA ASP A 3 2.389 3.154 -3.473 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.092 2.553 -5.795 1.00 0.00 H new ATOM 0 HB3 ASP A 3 3.184 1.120 -5.354 1.00 0.00 H new ATOM 41 N CYS A 4 2.756 1.397 -1.760 1.00 0.00 N ATOM 42 CA CYS A 4 2.813 0.231 -0.836 1.00 0.00 C ATOM 43 C CYS A 4 2.754 -1.082 -1.634 1.00 0.00 C ATOM 44 O CYS A 4 1.885 -1.280 -2.459 1.00 0.00 O ATOM 45 CB CYS A 4 1.595 0.434 0.091 1.00 0.00 C ATOM 46 SG CYS A 4 0.364 -0.891 -0.083 1.00 0.00 S ATOM 0 H CYS A 4 2.198 2.182 -1.426 1.00 0.00 H new ATOM 0 HA CYS A 4 3.736 0.166 -0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.933 0.478 1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.127 1.393 -0.133 1.00 0.00 H new ATOM 51 N GLU A 5 3.679 -1.972 -1.395 1.00 0.00 N ATOM 52 CA GLU A 5 3.681 -3.264 -2.140 1.00 0.00 C ATOM 53 C GLU A 5 3.071 -4.379 -1.286 1.00 0.00 C ATOM 54 O GLU A 5 2.027 -4.913 -1.602 1.00 0.00 O ATOM 55 CB GLU A 5 5.156 -3.553 -2.424 1.00 0.00 C ATOM 56 CG GLU A 5 5.276 -4.858 -3.211 1.00 0.00 C ATOM 57 CD GLU A 5 6.466 -5.663 -2.686 1.00 0.00 C ATOM 58 OE1 GLU A 5 7.589 -5.263 -2.945 1.00 0.00 O ATOM 59 OE2 GLU A 5 6.233 -6.667 -2.032 1.00 0.00 O ATOM 0 H GLU A 5 4.433 -1.861 -0.717 1.00 0.00 H new ATOM 0 HA GLU A 5 3.089 -3.211 -3.054 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.596 -2.732 -2.990 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.710 -3.628 -1.488 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.359 -5.439 -3.114 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.407 -4.645 -4.272 1.00 0.00 H new ATOM 66 N LEU A 6 3.718 -4.742 -0.211 1.00 0.00 N ATOM 67 CA LEU A 6 3.174 -5.830 0.651 1.00 0.00 C ATOM 68 C LEU A 6 2.471 -5.244 1.879 1.00 0.00 C ATOM 69 O LEU A 6 2.900 -5.432 3.000 1.00 0.00 O ATOM 70 CB LEU A 6 4.393 -6.654 1.068 1.00 0.00 C ATOM 71 CG LEU A 6 4.335 -8.026 0.390 1.00 0.00 C ATOM 72 CD1 LEU A 6 5.632 -8.788 0.667 1.00 0.00 C ATOM 73 CD2 LEU A 6 3.150 -8.819 0.944 1.00 0.00 C ATOM 0 H LEU A 6 4.597 -4.333 0.107 1.00 0.00 H new ATOM 0 HA LEU A 6 2.433 -6.435 0.128 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.310 -6.136 0.787 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.413 -6.772 2.151 1.00 0.00 H new ATOM 0 HG LEU A 6 4.214 -7.894 -0.685 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.590 -9.764 0.184 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.477 -8.224 0.272 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.754 -8.920 1.742 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.108 -9.796 0.462 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.271 -8.950 2.019 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.225 -8.277 0.746 1.00 0.00 H new ATOM 85 N CYS A 7 1.388 -4.544 1.674 1.00 0.00 N ATOM 86 CA CYS A 7 0.646 -3.954 2.823 1.00 0.00 C ATOM 87 C CYS A 7 1.622 -3.373 3.848 1.00 0.00 C ATOM 88 O CYS A 7 1.518 -3.625 5.033 1.00 0.00 O ATOM 89 CB CYS A 7 -0.128 -5.127 3.417 1.00 0.00 C ATOM 90 SG CYS A 7 -1.682 -5.344 2.515 1.00 0.00 S ATOM 0 H CYS A 7 0.984 -4.355 0.756 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.009 -3.136 2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.469 -6.037 3.358 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.330 -4.946 4.473 1.00 0.00 H new ATOM 95 N VAL A 8 2.573 -2.602 3.400 1.00 0.00 N ATOM 96 CA VAL A 8 3.561 -2.007 4.347 1.00 0.00 C ATOM 97 C VAL A 8 2.967 -0.774 5.039 1.00 0.00 C ATOM 98 O VAL A 8 3.645 -0.071 5.761 1.00 0.00 O ATOM 99 CB VAL A 8 4.755 -1.609 3.476 1.00 0.00 C ATOM 100 CG1 VAL A 8 5.845 -0.994 4.356 1.00 0.00 C ATOM 101 CG2 VAL A 8 5.308 -2.852 2.773 1.00 0.00 C ATOM 0 H VAL A 8 2.710 -2.357 2.419 1.00 0.00 H new ATOM 0 HA VAL A 8 3.843 -2.704 5.136 1.00 0.00 H new ATOM 0 HB VAL A 8 4.436 -0.880 2.731 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.696 -0.710 3.736 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.451 -0.110 4.859 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.165 -1.723 5.101 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.159 -2.571 2.152 1.00 0.00 H new ATOM 0 HG22 VAL A 8 5.628 -3.580 3.519 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.532 -3.292 2.147 1.00 0.00 H new ATOM 111 N ASN A 9 1.705 -0.509 4.827 1.00 0.00 N ATOM 112 CA ASN A 9 1.072 0.676 5.477 1.00 0.00 C ATOM 113 C ASN A 9 -0.400 0.782 5.069 1.00 0.00 C ATOM 114 O ASN A 9 -0.734 0.756 3.900 1.00 0.00 O ATOM 115 CB ASN A 9 1.857 1.885 4.964 1.00 0.00 C ATOM 116 CG ASN A 9 1.853 1.885 3.435 1.00 0.00 C ATOM 117 OD1 ASN A 9 2.763 1.375 2.814 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.859 2.442 2.798 1.00 0.00 N ATOM 0 H ASN A 9 1.086 -1.061 4.233 1.00 0.00 H new ATOM 0 HA ASN A 9 1.097 0.607 6.565 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.412 2.807 5.339 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.881 1.851 5.335 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.847 2.449 1.778 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.095 2.870 3.320 1.00 0.00 H new ATOM 125 N VAL A 10 -1.282 0.901 6.023 1.00 0.00 N ATOM 126 CA VAL A 10 -2.732 1.008 5.691 1.00 0.00 C ATOM 127 C VAL A 10 -3.017 2.328 4.968 1.00 0.00 C ATOM 128 O VAL A 10 -3.795 3.142 5.424 1.00 0.00 O ATOM 129 CB VAL A 10 -3.450 0.969 7.041 1.00 0.00 C ATOM 130 CG1 VAL A 10 -2.993 2.152 7.898 1.00 0.00 C ATOM 131 CG2 VAL A 10 -4.962 1.054 6.818 1.00 0.00 C ATOM 0 H VAL A 10 -1.062 0.929 7.019 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.063 0.208 5.029 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.210 0.037 7.552 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.505 2.124 8.860 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.917 2.091 8.058 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.232 3.085 7.387 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.474 1.026 7.780 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.202 1.986 6.306 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.288 0.211 6.209 1.00 0.00 H new ATOM 141 N ALA A 11 -2.391 2.545 3.843 1.00 0.00 N ATOM 142 CA ALA A 11 -2.627 3.811 3.091 1.00 0.00 C ATOM 143 C ALA A 11 -2.491 3.565 1.586 1.00 0.00 C ATOM 144 O ALA A 11 -1.982 4.391 0.855 1.00 0.00 O ATOM 145 CB ALA A 11 -1.540 4.769 3.580 1.00 0.00 C ATOM 0 H ALA A 11 -1.727 1.901 3.412 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.627 4.211 3.257 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.645 5.728 3.072 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.641 4.915 4.655 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.559 4.348 3.361 1.00 0.00 H new ATOM 151 N CYS A 12 -2.943 2.434 1.118 1.00 0.00 N ATOM 152 CA CYS A 12 -2.839 2.133 -0.338 1.00 0.00 C ATOM 153 C CYS A 12 -3.944 1.159 -0.755 1.00 0.00 C ATOM 154 O CYS A 12 -4.633 0.598 0.072 1.00 0.00 O ATOM 155 CB CYS A 12 -1.463 1.490 -0.511 1.00 0.00 C ATOM 156 SG CYS A 12 -1.376 -0.026 0.477 1.00 0.00 S ATOM 0 H CYS A 12 -3.380 1.705 1.681 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.952 3.025 -0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.286 1.262 -1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.683 2.185 -0.199 1.00 0.00 H new ATOM 161 N THR A 13 -4.115 0.953 -2.032 1.00 0.00 N ATOM 162 CA THR A 13 -5.174 0.014 -2.497 1.00 0.00 C ATOM 163 C THR A 13 -4.584 -1.383 -2.710 1.00 0.00 C ATOM 164 O THR A 13 -4.847 -2.035 -3.701 1.00 0.00 O ATOM 165 CB THR A 13 -5.669 0.597 -3.821 1.00 0.00 C ATOM 166 OG1 THR A 13 -5.648 2.016 -3.748 1.00 0.00 O ATOM 167 CG2 THR A 13 -7.097 0.120 -4.088 1.00 0.00 C ATOM 0 H THR A 13 -3.568 1.393 -2.772 1.00 0.00 H new ATOM 0 HA THR A 13 -5.982 -0.090 -1.772 1.00 0.00 H new ATOM 0 HB THR A 13 -5.020 0.264 -4.631 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.963 2.392 -4.596 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.449 0.536 -5.032 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.113 -0.969 -4.143 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.749 0.452 -3.280 1.00 0.00 H new ATOM 175 N GLY A 14 -3.787 -1.846 -1.787 1.00 0.00 N ATOM 176 CA GLY A 14 -3.180 -3.198 -1.933 1.00 0.00 C ATOM 177 C GLY A 14 -3.368 -3.980 -0.631 1.00 0.00 C ATOM 178 O GLY A 14 -2.614 -4.880 -0.320 1.00 0.00 O ATOM 0 H GLY A 14 -3.530 -1.345 -0.937 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.646 -3.731 -2.761 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.119 -3.110 -2.168 1.00 0.00 H new ATOM 182 N CYS A 15 -4.370 -3.640 0.134 1.00 0.00 N ATOM 183 CA CYS A 15 -4.608 -4.360 1.418 1.00 0.00 C ATOM 184 C CYS A 15 -6.110 -4.566 1.636 1.00 0.00 C ATOM 185 O CYS A 15 -6.653 -4.203 2.661 1.00 0.00 O ATOM 186 CB CYS A 15 -4.031 -3.443 2.497 1.00 0.00 C ATOM 187 SG CYS A 15 -3.061 -4.423 3.667 1.00 0.00 S ATOM 0 H CYS A 15 -5.034 -2.895 -0.075 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.146 -5.347 1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.404 -2.677 2.041 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.837 -2.927 3.019 1.00 0.00 H new ATOM 192 N LEU A 16 -6.785 -5.145 0.682 1.00 0.00 N ATOM 193 CA LEU A 16 -8.251 -5.373 0.835 1.00 0.00 C ATOM 194 C LEU A 16 -8.557 -5.923 2.230 1.00 0.00 C ATOM 195 O LEU A 16 -9.580 -5.550 2.780 1.00 0.00 O ATOM 196 CB LEU A 16 -8.605 -6.403 -0.238 1.00 0.00 C ATOM 197 CG LEU A 16 -9.970 -6.063 -0.841 1.00 0.00 C ATOM 198 CD1 LEU A 16 -9.773 -5.373 -2.192 1.00 0.00 C ATOM 199 CD2 LEU A 16 -10.774 -7.349 -1.039 1.00 0.00 C ATOM 200 OXT LEU A 16 -7.762 -6.705 2.726 1.00 0.00 O ATOM 0 H LEU A 16 -6.385 -5.471 -0.198 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.827 -4.454 0.723 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.843 -6.409 -1.017 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.626 -7.403 0.195 1.00 0.00 H new ATOM 0 HG LEU A 16 -10.509 -5.397 -0.167 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.745 -5.131 -2.622 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.199 -4.457 -2.052 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.234 -6.039 -2.866 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -11.746 -7.108 -1.468 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.235 -8.015 -1.713 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.914 -7.842 -0.077 1.00 0.00 H new TER 212 LEU A 16