USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -176:sc= 0 (180deg=-0.00986) USER MOD Single : A 6 SER OG : rot 59:sc= 0.114 USER MOD Single : A 7 CYS SG : rot -20:sc= 0.32 USER MOD Single : A 8 ASN : amide:sc= 0.14 K(o=0.14,f=-1.2) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.842 5.655 -3.480 1.00 0.00 N ATOM 2 CA CYS A 1 -4.126 6.406 -3.366 1.00 0.00 C ATOM 3 C CYS A 1 -5.483 5.637 -3.579 1.00 0.00 C ATOM 4 O CYS A 1 -6.519 6.287 -3.753 1.00 0.00 O ATOM 5 CB CYS A 1 -3.925 7.593 -4.346 1.00 0.00 C ATOM 6 SG CYS A 1 -5.072 8.953 -4.034 1.00 0.00 S ATOM 0 H3 CYS A 1 -2.049 6.286 -3.247 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.284 6.687 -2.325 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.902 7.959 -4.262 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.055 7.241 -5.369 1.00 0.00 H new ATOM 11 N LEU A 2 -5.522 4.291 -3.542 1.00 0.00 N ATOM 12 CA LEU A 2 -6.774 3.493 -3.739 1.00 0.00 C ATOM 13 C LEU A 2 -7.377 2.887 -2.416 1.00 0.00 C ATOM 14 O LEU A 2 -6.777 2.951 -1.340 1.00 0.00 O ATOM 15 CB LEU A 2 -6.505 2.501 -4.925 1.00 0.00 C ATOM 16 CG LEU A 2 -6.187 1.002 -4.666 1.00 0.00 C ATOM 17 CD1 LEU A 2 -5.966 0.292 -6.005 1.00 0.00 C ATOM 18 CD2 LEU A 2 -4.955 0.771 -3.791 1.00 0.00 C ATOM 0 H LEU A 2 -4.696 3.716 -3.376 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.605 4.137 -4.026 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.382 2.533 -5.571 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.672 2.908 -5.498 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.045 0.600 -4.127 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.743 -0.760 -5.827 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.867 0.374 -6.613 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.131 0.756 -6.530 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.800 -0.299 -3.657 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.080 1.207 -4.273 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.106 1.240 -2.819 1.00 0.00 H new ATOM 30 N GLY A 3 -8.566 2.264 -2.510 1.00 0.00 N ATOM 31 CA GLY A 3 -9.213 1.556 -1.356 1.00 0.00 C ATOM 32 C GLY A 3 -9.525 0.058 -1.568 1.00 0.00 C ATOM 33 O GLY A 3 -10.666 -0.374 -1.416 1.00 0.00 O ATOM 0 H GLY A 3 -9.112 2.229 -3.371 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.563 1.652 -0.486 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.144 2.070 -1.116 1.00 0.00 H new ATOM 37 N ILE A 4 -8.491 -0.721 -1.904 1.00 0.00 N ATOM 38 CA ILE A 4 -8.573 -2.202 -2.104 1.00 0.00 C ATOM 39 C ILE A 4 -7.384 -2.897 -1.342 1.00 0.00 C ATOM 40 O ILE A 4 -7.617 -3.830 -0.571 1.00 0.00 O ATOM 41 CB ILE A 4 -8.661 -2.603 -3.630 1.00 0.00 C ATOM 42 CG1 ILE A 4 -9.883 -2.019 -4.408 1.00 0.00 C ATOM 43 CG2 ILE A 4 -8.699 -4.140 -3.817 1.00 0.00 C ATOM 44 CD1 ILE A 4 -9.586 -0.688 -5.117 1.00 0.00 C ATOM 0 H ILE A 4 -7.552 -0.350 -2.051 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.506 -2.566 -1.674 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.755 -2.163 -4.048 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.214 -2.748 -5.147 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.709 -1.873 -3.712 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.760 -4.376 -4.879 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.794 -4.580 -3.399 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.571 -4.547 -3.305 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.481 -0.344 -5.636 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.285 0.057 -4.381 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.781 -0.832 -5.838 1.00 0.00 H new ATOM 56 N GLY A 5 -6.120 -2.484 -1.579 1.00 0.00 N ATOM 57 CA GLY A 5 -4.933 -3.091 -0.908 1.00 0.00 C ATOM 58 C GLY A 5 -4.756 -2.892 0.619 1.00 0.00 C ATOM 59 O GLY A 5 -5.495 -2.153 1.269 1.00 0.00 O ATOM 0 H GLY A 5 -5.888 -1.733 -2.229 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.958 -4.164 -1.100 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.041 -2.700 -1.397 1.00 0.00 H new ATOM 63 N SER A 6 -3.750 -3.566 1.191 1.00 0.00 N ATOM 64 CA SER A 6 -3.502 -3.550 2.669 1.00 0.00 C ATOM 65 C SER A 6 -2.147 -2.902 3.131 1.00 0.00 C ATOM 66 O SER A 6 -1.416 -3.492 3.935 1.00 0.00 O ATOM 67 CB SER A 6 -3.689 -5.014 3.152 1.00 0.00 C ATOM 68 OG SER A 6 -2.596 -5.850 2.762 1.00 0.00 O ATOM 0 H SER A 6 -3.085 -4.134 0.666 1.00 0.00 H new ATOM 0 HA SER A 6 -4.218 -2.878 3.142 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.787 -5.028 4.237 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.616 -5.415 2.743 1.00 0.00 H new ATOM 0 HG SER A 6 -1.762 -5.490 3.129 1.00 0.00 H new ATOM 74 N CYS A 7 -1.815 -1.684 2.659 1.00 0.00 N ATOM 75 CA CYS A 7 -0.600 -0.928 3.096 1.00 0.00 C ATOM 76 C CYS A 7 -0.746 0.602 2.765 1.00 0.00 C ATOM 77 O CYS A 7 -1.712 1.218 3.219 1.00 0.00 O ATOM 78 CB CYS A 7 0.705 -1.649 2.648 1.00 0.00 C ATOM 79 SG CYS A 7 0.746 -1.976 0.875 1.00 0.00 S ATOM 0 H CYS A 7 -2.374 -1.188 1.965 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.508 -0.935 4.182 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.565 -1.037 2.920 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.799 -2.590 3.189 1.00 0.00 H new ATOM 0 HG CYS A 7 -0.462 -1.929 0.397 1.00 0.00 H new ATOM 84 N ASN A 8 0.176 1.246 2.018 1.00 0.00 N ATOM 85 CA ASN A 8 0.094 2.700 1.691 1.00 0.00 C ATOM 86 C ASN A 8 0.667 3.018 0.268 1.00 0.00 C ATOM 87 O ASN A 8 1.733 2.517 -0.119 1.00 0.00 O ATOM 88 CB ASN A 8 0.782 3.509 2.831 1.00 0.00 C ATOM 89 CG ASN A 8 0.702 5.035 2.730 1.00 0.00 C ATOM 90 OD1 ASN A 8 1.697 5.718 2.533 1.00 0.00 O ATOM 91 ND2 ASN A 8 -0.460 5.630 2.827 1.00 0.00 N ATOM 0 H ASN A 8 0.995 0.784 1.624 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.951 3.005 1.640 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.339 3.206 3.780 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.834 3.224 2.865 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.523 6.644 2.738 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.303 5.079 2.991 1.00 0.00 H new ATOM 98 N ASP A 9 -0.048 3.898 -0.457 1.00 0.00 N ATOM 99 CA ASP A 9 0.415 4.464 -1.757 1.00 0.00 C ATOM 100 C ASP A 9 1.276 5.743 -1.537 1.00 0.00 C ATOM 101 O ASP A 9 2.461 5.752 -1.883 1.00 0.00 O ATOM 102 CB ASP A 9 -0.732 4.626 -2.802 1.00 0.00 C ATOM 103 CG ASP A 9 -2.030 5.400 -2.441 1.00 0.00 C ATOM 104 OD1 ASP A 9 -2.291 5.726 -1.280 1.00 0.00 O ATOM 0 H ASP A 9 -0.963 4.242 -0.167 1.00 0.00 H new ATOM 0 HA ASP A 9 1.077 3.731 -2.218 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.302 5.112 -3.678 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.031 3.624 -3.108 1.00 0.00 H new ATOM 109 N PHE A 10 0.684 6.794 -0.944 1.00 0.00 N ATOM 110 CA PHE A 10 1.362 8.039 -0.549 1.00 0.00 C ATOM 111 C PHE A 10 0.624 8.519 0.748 1.00 0.00 C ATOM 112 O PHE A 10 -0.608 8.633 0.793 1.00 0.00 O ATOM 113 CB PHE A 10 1.299 9.054 -1.722 1.00 0.00 C ATOM 114 CG PHE A 10 2.080 10.345 -1.458 1.00 0.00 C ATOM 115 CD1 PHE A 10 3.436 10.422 -1.783 1.00 0.00 C ATOM 116 CD2 PHE A 10 1.455 11.430 -0.837 1.00 0.00 C ATOM 117 CE1 PHE A 10 4.160 11.579 -1.497 1.00 0.00 C ATOM 118 CE2 PHE A 10 2.181 12.582 -0.544 1.00 0.00 C ATOM 119 CZ PHE A 10 3.531 12.657 -0.878 1.00 0.00 C ATOM 0 H PHE A 10 -0.311 6.800 -0.720 1.00 0.00 H new ATOM 0 HA PHE A 10 2.423 7.915 -0.334 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.690 8.580 -2.623 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.257 9.304 -1.920 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.925 9.584 -2.257 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.407 11.375 -0.584 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.207 11.639 -1.755 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.697 13.417 -0.058 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.092 13.553 -0.657 1.00 0.00 H new ATOM 129 N ALA A 11 1.407 8.794 1.797 1.00 0.00 N ATOM 130 CA ALA A 11 0.916 9.271 3.122 1.00 0.00 C ATOM 131 C ALA A 11 -0.096 10.472 3.081 1.00 0.00 C ATOM 132 O ALA A 11 0.259 11.608 2.750 1.00 0.00 O ATOM 133 CB ALA A 11 2.187 9.591 3.934 1.00 0.00 C ATOM 0 H ALA A 11 2.421 8.694 1.762 1.00 0.00 H new ATOM 0 HA ALA A 11 0.308 8.493 3.585 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.906 9.949 4.924 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.792 8.690 4.032 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.763 10.361 3.420 1.00 0.00 H new ATOM 139 N GLY A 12 -1.377 10.170 3.345 1.00 0.00 N ATOM 140 CA GLY A 12 -2.497 11.130 3.125 1.00 0.00 C ATOM 141 C GLY A 12 -3.708 10.570 2.335 1.00 0.00 C ATOM 142 O GLY A 12 -4.841 10.800 2.759 1.00 0.00 O ATOM 0 H GLY A 12 -1.675 9.267 3.713 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.849 11.480 4.095 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.109 11.999 2.594 1.00 0.00 H new ATOM 146 N CYS A 13 -3.504 9.867 1.201 1.00 0.00 N ATOM 147 CA CYS A 13 -4.625 9.324 0.383 1.00 0.00 C ATOM 148 C CYS A 13 -5.209 7.939 0.836 1.00 0.00 C ATOM 149 O CYS A 13 -6.403 7.870 1.141 1.00 0.00 O ATOM 150 CB CYS A 13 -4.189 9.345 -1.097 1.00 0.00 C ATOM 151 SG CYS A 13 -5.623 8.947 -2.115 1.00 0.00 S ATOM 0 H CYS A 13 -2.578 9.659 0.826 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.483 9.977 0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.795 10.326 -1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.390 8.624 -1.268 1.00 0.00 H new ATOM 156 N GLY A 14 -4.431 6.838 0.842 1.00 0.00 N ATOM 157 CA GLY A 14 -4.982 5.502 1.199 1.00 0.00 C ATOM 158 C GLY A 14 -3.993 4.328 1.117 1.00 0.00 C ATOM 159 O GLY A 14 -2.993 4.295 1.835 1.00 0.00 O ATOM 0 H GLY A 14 -3.438 6.838 0.610 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.375 5.551 2.214 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.825 5.290 0.541 1.00 0.00 H new ATOM 163 N TYR A 15 -4.331 3.336 0.292 1.00 0.00 N ATOM 164 CA TYR A 15 -3.667 2.003 0.281 1.00 0.00 C ATOM 165 C TYR A 15 -2.921 1.682 -1.058 1.00 0.00 C ATOM 166 O TYR A 15 -2.981 2.431 -2.033 1.00 0.00 O ATOM 167 CB TYR A 15 -4.780 0.951 0.588 1.00 0.00 C ATOM 168 CG TYR A 15 -5.537 1.098 1.922 1.00 0.00 C ATOM 169 CD1 TYR A 15 -4.996 0.569 3.094 1.00 0.00 C ATOM 170 CD2 TYR A 15 -6.744 1.805 1.980 1.00 0.00 C ATOM 171 CE1 TYR A 15 -5.663 0.718 4.308 1.00 0.00 C ATOM 172 CE2 TYR A 15 -7.410 1.957 3.195 1.00 0.00 C ATOM 173 CZ TYR A 15 -6.871 1.410 4.355 1.00 0.00 C ATOM 174 OH TYR A 15 -7.525 1.569 5.547 1.00 0.00 O ATOM 0 H TYR A 15 -5.077 3.421 -0.398 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.879 1.984 1.034 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.510 0.985 -0.221 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.325 -0.039 0.565 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.055 0.041 3.060 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.160 2.234 1.081 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.244 0.298 5.211 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -8.343 2.499 3.236 1.00 0.00 H new ATOM 0 HH TYR A 15 -8.351 2.076 5.402 1.00 0.00 H new ATOM 184 N ALA A 16 -2.232 0.529 -1.131 1.00 0.00 N ATOM 185 CA ALA A 16 -1.564 0.060 -2.374 1.00 0.00 C ATOM 186 C ALA A 16 -1.512 -1.497 -2.469 1.00 0.00 C ATOM 187 O ALA A 16 -1.359 -2.204 -1.468 1.00 0.00 O ATOM 188 CB ALA A 16 -0.142 0.656 -2.431 1.00 0.00 C ATOM 0 H ALA A 16 -2.119 -0.105 -0.340 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.149 0.402 -3.228 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.358 0.319 -3.339 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.203 1.744 -2.434 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.426 0.327 -1.561 1.00 0.00 H new ATOM 194 N VAL A 17 -1.575 -2.026 -3.702 1.00 0.00 N ATOM 195 CA VAL A 17 -1.283 -3.476 -3.979 1.00 0.00 C ATOM 196 C VAL A 17 0.268 -3.769 -3.922 1.00 0.00 C ATOM 197 O VAL A 17 0.685 -4.720 -3.258 1.00 0.00 O ATOM 198 CB VAL A 17 -2.011 -3.952 -5.288 1.00 0.00 C ATOM 199 CG1 VAL A 17 -1.738 -5.433 -5.642 1.00 0.00 C ATOM 200 CG2 VAL A 17 -3.552 -3.798 -5.241 1.00 0.00 C ATOM 0 H VAL A 17 -1.823 -1.488 -4.532 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.704 -4.092 -3.185 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.588 -3.290 -6.044 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.272 -5.693 -6.556 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.668 -5.580 -5.792 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.081 -6.071 -4.828 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.981 -4.148 -6.180 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.952 -4.389 -4.417 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.808 -2.749 -5.093 1.00 0.00 H new ATOM 210 N VAL A 18 1.120 -2.936 -4.557 1.00 0.00 N ATOM 211 CA VAL A 18 2.603 -2.990 -4.379 1.00 0.00 C ATOM 212 C VAL A 18 2.953 -2.087 -3.143 1.00 0.00 C ATOM 213 O VAL A 18 2.817 -0.860 -3.198 1.00 0.00 O ATOM 214 CB VAL A 18 3.342 -2.557 -5.695 1.00 0.00 C ATOM 215 CG1 VAL A 18 4.883 -2.499 -5.551 1.00 0.00 C ATOM 216 CG2 VAL A 18 3.050 -3.475 -6.905 1.00 0.00 C ATOM 0 H VAL A 18 0.812 -2.210 -5.204 1.00 0.00 H new ATOM 0 HA VAL A 18 2.945 -4.006 -4.184 1.00 0.00 H new ATOM 0 HB VAL A 18 2.940 -1.560 -5.873 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.326 -2.193 -6.499 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.149 -1.779 -4.777 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.260 -3.484 -5.276 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.595 -3.113 -7.777 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.368 -4.492 -6.675 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.981 -3.468 -7.117 1.00 0.00 H new