USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 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 :FLIP amide:sc= 0.289 F(o=-2.9!,f=0.29) USER MOD Single : A 1 ASN N :NH3+ -155:sc= 0.721 (180deg=0.444) USER MOD Single : A 9 ASN : amide:sc= -2.67! C(o=-2.7!,f=-4!) USER MOD Single : A 13 THR OG1 : rot -52:sc= 0.648 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 4.783 7.303 -6.553 1.00 0.00 N ATOM 2 CA ASN A 1 6.149 7.202 -5.965 1.00 0.00 C ATOM 3 C ASN A 1 6.085 6.516 -4.597 1.00 0.00 C ATOM 4 O ASN A 1 5.134 6.674 -3.857 1.00 0.00 O ATOM 5 CB ASN A 1 6.627 8.646 -5.819 1.00 0.00 C ATOM 6 CG ASN A 1 5.843 9.331 -4.698 1.00 0.00 C ATOM 7 OD1 ASN A 1 4.562 9.532 -4.843 1.00 0.00 O flip ATOM 8 ND2 ASN A 1 6.402 9.687 -3.679 1.00 0.00 N flip ATOM 0 H1 ASN A 1 4.854 7.360 -7.589 1.00 0.00 H new ATOM 0 H2 ASN A 1 4.229 6.463 -6.290 1.00 0.00 H new ATOM 0 H3 ASN A 1 4.312 8.157 -6.191 1.00 0.00 H new ATOM 0 HA ASN A 1 6.823 6.612 -6.586 1.00 0.00 H new ATOM 0 HB2 ASN A 1 7.694 8.667 -5.596 1.00 0.00 H new ATOM 0 HB3 ASN A 1 6.487 9.184 -6.757 1.00 0.00 H new ATOM 0 HD21 ASN A 1 7.403 9.530 -3.565 1.00 0.00 H new ATOM 0 HD22 ASN A 1 5.870 10.143 -2.938 1.00 0.00 H new ATOM 17 N ASP A 2 7.090 5.758 -4.256 1.00 0.00 N ATOM 18 CA ASP A 2 7.086 5.064 -2.936 1.00 0.00 C ATOM 19 C ASP A 2 5.725 4.406 -2.691 1.00 0.00 C ATOM 20 O ASP A 2 5.204 4.426 -1.593 1.00 0.00 O ATOM 21 CB ASP A 2 7.345 6.165 -1.908 1.00 0.00 C ATOM 22 CG ASP A 2 8.836 6.509 -1.894 1.00 0.00 C ATOM 23 OD1 ASP A 2 9.634 5.592 -1.787 1.00 0.00 O ATOM 24 OD2 ASP A 2 9.154 7.682 -1.991 1.00 0.00 O ATOM 0 H ASP A 2 7.914 5.589 -4.833 1.00 0.00 H new ATOM 0 HA ASP A 2 7.835 4.274 -2.881 1.00 0.00 H new ATOM 0 HB2 ASP A 2 6.759 7.051 -2.152 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.027 5.836 -0.919 1.00 0.00 H new ATOM 29 N ASP A 3 5.145 3.823 -3.704 1.00 0.00 N ATOM 30 CA ASP A 3 3.819 3.165 -3.527 1.00 0.00 C ATOM 31 C ASP A 3 3.953 1.953 -2.601 1.00 0.00 C ATOM 32 O ASP A 3 4.911 1.208 -2.676 1.00 0.00 O ATOM 33 CB ASP A 3 3.401 2.725 -4.930 1.00 0.00 C ATOM 34 CG ASP A 3 2.891 3.937 -5.713 1.00 0.00 C ATOM 35 OD1 ASP A 3 2.893 5.022 -5.154 1.00 0.00 O ATOM 36 OD2 ASP A 3 2.508 3.760 -6.858 1.00 0.00 O ATOM 0 H ASP A 3 5.532 3.774 -4.647 1.00 0.00 H new ATOM 0 HA ASP A 3 3.084 3.832 -3.076 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.247 2.273 -5.448 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.622 1.965 -4.868 1.00 0.00 H new ATOM 41 N CYS A 4 3.005 1.756 -1.726 1.00 0.00 N ATOM 42 CA CYS A 4 3.073 0.600 -0.790 1.00 0.00 C ATOM 43 C CYS A 4 3.575 -0.649 -1.532 1.00 0.00 C ATOM 44 O CYS A 4 2.962 -1.113 -2.473 1.00 0.00 O ATOM 45 CB CYS A 4 1.625 0.452 -0.268 1.00 0.00 C ATOM 46 SG CYS A 4 0.914 -1.176 -0.658 1.00 0.00 S ATOM 0 H CYS A 4 2.182 2.350 -1.619 1.00 0.00 H new ATOM 0 HA CYS A 4 3.772 0.741 0.035 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.613 0.602 0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.002 1.232 -0.705 1.00 0.00 H new ATOM 51 N GLU A 5 4.685 -1.193 -1.113 1.00 0.00 N ATOM 52 CA GLU A 5 5.222 -2.407 -1.791 1.00 0.00 C ATOM 53 C GLU A 5 4.602 -3.666 -1.179 1.00 0.00 C ATOM 54 O GLU A 5 3.951 -4.441 -1.853 1.00 0.00 O ATOM 55 CB GLU A 5 6.728 -2.373 -1.532 1.00 0.00 C ATOM 56 CG GLU A 5 7.466 -2.973 -2.730 1.00 0.00 C ATOM 57 CD GLU A 5 7.102 -2.194 -3.995 1.00 0.00 C ATOM 58 OE1 GLU A 5 7.232 -0.981 -3.978 1.00 0.00 O ATOM 59 OE2 GLU A 5 6.699 -2.823 -4.960 1.00 0.00 O ATOM 0 H GLU A 5 5.243 -0.850 -0.331 1.00 0.00 H new ATOM 0 HA GLU A 5 4.993 -2.422 -2.857 1.00 0.00 H new ATOM 0 HB2 GLU A 5 7.056 -1.347 -1.366 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.965 -2.933 -0.628 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.543 -2.935 -2.564 1.00 0.00 H new ATOM 0 HG3 GLU A 5 7.198 -4.023 -2.847 1.00 0.00 H new ATOM 66 N LEU A 6 4.797 -3.874 0.094 1.00 0.00 N ATOM 67 CA LEU A 6 4.218 -5.082 0.750 1.00 0.00 C ATOM 68 C LEU A 6 3.122 -4.673 1.737 1.00 0.00 C ATOM 69 O LEU A 6 3.055 -5.169 2.844 1.00 0.00 O ATOM 70 CB LEU A 6 5.387 -5.729 1.493 1.00 0.00 C ATOM 71 CG LEU A 6 6.389 -6.286 0.481 1.00 0.00 C ATOM 72 CD1 LEU A 6 7.811 -6.083 1.009 1.00 0.00 C ATOM 73 CD2 LEU A 6 6.130 -7.780 0.277 1.00 0.00 C ATOM 0 H LEU A 6 5.332 -3.260 0.709 1.00 0.00 H new ATOM 0 HA LEU A 6 3.763 -5.763 0.030 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.873 -4.996 2.136 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.024 -6.528 2.139 1.00 0.00 H new ATOM 0 HG LEU A 6 6.275 -5.764 -0.469 1.00 0.00 H new ATOM 0 HD11 LEU A 6 8.527 -6.480 0.289 1.00 0.00 H new ATOM 0 HD12 LEU A 6 7.996 -5.019 1.156 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.925 -6.606 1.959 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.844 -8.178 -0.444 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.245 -8.302 1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.117 -7.926 -0.097 1.00 0.00 H new ATOM 85 N CYS A 7 2.262 -3.773 1.347 1.00 0.00 N ATOM 86 CA CYS A 7 1.176 -3.338 2.271 1.00 0.00 C ATOM 87 C CYS A 7 1.763 -2.976 3.637 1.00 0.00 C ATOM 88 O CYS A 7 1.203 -3.292 4.668 1.00 0.00 O ATOM 89 CB CYS A 7 0.253 -4.549 2.388 1.00 0.00 C ATOM 90 SG CYS A 7 -1.251 -4.260 1.424 1.00 0.00 S ATOM 0 H CYS A 7 2.264 -3.321 0.432 1.00 0.00 H new ATOM 0 HA CYS A 7 0.648 -2.456 1.908 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.762 -5.443 2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.001 -4.726 3.433 1.00 0.00 H new ATOM 95 N VAL A 8 2.889 -2.317 3.651 1.00 0.00 N ATOM 96 CA VAL A 8 3.515 -1.939 4.951 1.00 0.00 C ATOM 97 C VAL A 8 2.488 -1.255 5.857 1.00 0.00 C ATOM 98 O VAL A 8 2.248 -1.685 6.968 1.00 0.00 O ATOM 99 CB VAL A 8 4.637 -0.969 4.584 1.00 0.00 C ATOM 100 CG1 VAL A 8 5.292 -0.442 5.863 1.00 0.00 C ATOM 101 CG2 VAL A 8 5.683 -1.697 3.739 1.00 0.00 C ATOM 0 H VAL A 8 3.403 -2.024 2.820 1.00 0.00 H new ATOM 0 HA VAL A 8 3.888 -2.806 5.496 1.00 0.00 H new ATOM 0 HB VAL A 8 4.226 -0.135 4.015 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.093 0.250 5.603 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.547 0.076 6.467 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.704 -1.276 6.431 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.484 -1.006 3.477 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.095 -2.530 4.308 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.217 -2.075 2.829 1.00 0.00 H new ATOM 111 N ASN A 9 1.879 -0.195 5.397 1.00 0.00 N ATOM 112 CA ASN A 9 0.873 0.506 6.240 1.00 0.00 C ATOM 113 C ASN A 9 -0.484 0.500 5.539 1.00 0.00 C ATOM 114 O ASN A 9 -0.827 -0.421 4.824 1.00 0.00 O ATOM 115 CB ASN A 9 1.385 1.946 6.387 1.00 0.00 C ATOM 116 CG ASN A 9 2.916 1.963 6.454 1.00 0.00 C ATOM 117 OD1 ASN A 9 3.499 1.533 7.428 1.00 0.00 O ATOM 118 ND2 ASN A 9 3.593 2.449 5.448 1.00 0.00 N ATOM 0 H ASN A 9 2.035 0.214 4.476 1.00 0.00 H new ATOM 0 HA ASN A 9 0.747 0.024 7.209 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.045 2.548 5.544 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.970 2.396 7.289 1.00 0.00 H new ATOM 0 HD21 ASN A 9 4.612 2.467 5.481 1.00 0.00 H new ATOM 0 HD22 ASN A 9 3.102 2.810 4.630 1.00 0.00 H new ATOM 125 N VAL A 10 -1.254 1.527 5.740 1.00 0.00 N ATOM 126 CA VAL A 10 -2.594 1.604 5.090 1.00 0.00 C ATOM 127 C VAL A 10 -2.530 2.505 3.854 1.00 0.00 C ATOM 128 O VAL A 10 -3.490 3.161 3.501 1.00 0.00 O ATOM 129 CB VAL A 10 -3.514 2.207 6.151 1.00 0.00 C ATOM 130 CG1 VAL A 10 -4.956 2.209 5.637 1.00 0.00 C ATOM 131 CG2 VAL A 10 -3.429 1.371 7.430 1.00 0.00 C ATOM 0 H VAL A 10 -1.014 2.324 6.330 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.948 0.630 4.753 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.204 3.230 6.363 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.612 2.639 6.394 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.016 2.803 4.725 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.268 1.186 5.425 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.084 1.799 8.189 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.740 0.348 7.217 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.402 1.370 7.796 1.00 0.00 H new ATOM 141 N ALA A 11 -1.404 2.546 3.197 1.00 0.00 N ATOM 142 CA ALA A 11 -1.277 3.411 1.988 1.00 0.00 C ATOM 143 C ALA A 11 -1.564 2.600 0.722 1.00 0.00 C ATOM 144 O ALA A 11 -1.002 2.852 -0.327 1.00 0.00 O ATOM 145 CB ALA A 11 0.173 3.893 1.998 1.00 0.00 C ATOM 0 H ALA A 11 -0.566 2.019 3.444 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.984 4.241 1.999 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.348 4.538 1.137 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.364 4.452 2.914 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.842 3.034 1.950 1.00 0.00 H new ATOM 151 N CYS A 12 -2.435 1.633 0.807 1.00 0.00 N ATOM 152 CA CYS A 12 -2.755 0.812 -0.396 1.00 0.00 C ATOM 153 C CYS A 12 -4.262 0.557 -0.476 1.00 0.00 C ATOM 154 O CYS A 12 -4.912 0.299 0.519 1.00 0.00 O ATOM 155 CB CYS A 12 -1.999 -0.501 -0.194 1.00 0.00 C ATOM 156 SG CYS A 12 -0.839 -0.746 -1.563 1.00 0.00 S ATOM 0 H CYS A 12 -2.939 1.375 1.656 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.467 1.309 -1.323 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.461 -0.481 0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.701 -1.333 -0.145 1.00 0.00 H new ATOM 161 N THR A 13 -4.824 0.625 -1.651 1.00 0.00 N ATOM 162 CA THR A 13 -6.288 0.386 -1.793 1.00 0.00 C ATOM 163 C THR A 13 -6.550 -1.074 -2.167 1.00 0.00 C ATOM 164 O THR A 13 -7.486 -1.386 -2.877 1.00 0.00 O ATOM 165 CB THR A 13 -6.735 1.319 -2.920 1.00 0.00 C ATOM 166 OG1 THR A 13 -8.148 1.250 -3.058 1.00 0.00 O ATOM 167 CG2 THR A 13 -6.072 0.892 -4.230 1.00 0.00 C ATOM 0 H THR A 13 -4.333 0.836 -2.520 1.00 0.00 H new ATOM 0 HA THR A 13 -6.830 0.578 -0.867 1.00 0.00 H new ATOM 0 HB THR A 13 -6.442 2.342 -2.683 1.00 0.00 H new ATOM 0 HG1 THR A 13 -8.423 0.313 -3.143 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.391 1.557 -5.033 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.989 0.945 -4.124 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.364 -0.131 -4.469 1.00 0.00 H new ATOM 175 N GLY A 14 -5.731 -1.971 -1.692 1.00 0.00 N ATOM 176 CA GLY A 14 -5.931 -3.411 -2.019 1.00 0.00 C ATOM 177 C GLY A 14 -5.408 -4.272 -0.868 1.00 0.00 C ATOM 178 O GLY A 14 -4.740 -5.265 -1.078 1.00 0.00 O ATOM 0 H GLY A 14 -4.932 -1.769 -1.091 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.989 -3.613 -2.187 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.408 -3.662 -2.942 1.00 0.00 H new ATOM 182 N CYS A 15 -5.705 -3.899 0.347 1.00 0.00 N ATOM 183 CA CYS A 15 -5.222 -4.698 1.511 1.00 0.00 C ATOM 184 C CYS A 15 -6.372 -4.958 2.487 1.00 0.00 C ATOM 185 O CYS A 15 -6.186 -4.985 3.688 1.00 0.00 O ATOM 186 CB CYS A 15 -4.149 -3.832 2.168 1.00 0.00 C ATOM 187 SG CYS A 15 -2.743 -4.868 2.641 1.00 0.00 S ATOM 0 H CYS A 15 -6.260 -3.077 0.585 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.833 -5.671 1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.824 -3.052 1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.558 -3.332 3.046 1.00 0.00 H new ATOM 192 N LEU A 16 -7.560 -5.145 1.982 1.00 0.00 N ATOM 193 CA LEU A 16 -8.720 -5.398 2.884 1.00 0.00 C ATOM 194 C LEU A 16 -9.856 -6.072 2.108 1.00 0.00 C ATOM 195 O LEU A 16 -10.828 -6.457 2.735 1.00 0.00 O ATOM 196 CB LEU A 16 -9.151 -4.014 3.373 1.00 0.00 C ATOM 197 CG LEU A 16 -9.169 -3.039 2.193 1.00 0.00 C ATOM 198 CD1 LEU A 16 -10.548 -2.385 2.090 1.00 0.00 C ATOM 199 CD2 LEU A 16 -8.107 -1.957 2.410 1.00 0.00 C ATOM 200 OXT LEU A 16 -9.732 -6.190 0.900 1.00 0.00 O ATOM 0 H LEU A 16 -7.778 -5.134 0.986 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.464 -6.060 3.711 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.140 -4.069 3.828 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.465 -3.658 4.142 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.955 -3.581 1.272 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.560 -1.691 1.250 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.305 -3.154 1.936 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.763 -1.843 3.011 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.119 -1.262 1.570 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.322 -1.416 3.332 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.124 -2.422 2.483 1.00 0.00 H new TER 212 LEU A 16