USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 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 4 SER OG : rot -42:sc= 0.317 USER MOD Single : A 5 HIS : no HD1:sc= -1.42 K(o=-1.4,f=-2.6!) USER MOD Single : A 8 CYS SG : rot 180:sc= -0.392 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0244 F(o=-2.8!,f=-0.024) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.707 F(o=-4.4!,f=-0.71) USER MOD Single : A 12 ASN : amide:sc= 0.00448 X(o=0.0045,f=-0.043) USER MOD Single : A 14 HIS : no HD1:sc= 0.167 K(o=0.17,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 2.961 4.564 3.499 1.00 0.00 N ATOM 21 CA CYS A 3 2.121 3.997 2.439 1.00 0.00 C ATOM 22 C CYS A 3 2.880 3.791 1.131 1.00 0.00 C ATOM 23 O CYS A 3 2.298 3.366 0.134 1.00 0.00 O ATOM 24 CB CYS A 3 0.895 4.881 2.199 1.00 0.00 C ATOM 25 SG CYS A 3 -0.341 4.796 3.533 1.00 0.00 S ATOM 0 HA CYS A 3 1.802 3.014 2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.221 5.915 2.083 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.425 4.588 1.261 1.00 0.00 H new ATOM 30 N SER A 4 4.189 3.993 1.158 1.00 0.00 N ATOM 31 CA SER A 4 5.026 3.728 0.000 1.00 0.00 C ATOM 32 C SER A 4 5.712 2.366 0.143 1.00 0.00 C ATOM 33 O SER A 4 6.600 2.018 -0.634 1.00 0.00 O ATOM 34 CB SER A 4 6.070 4.840 -0.155 1.00 0.00 C ATOM 35 OG SER A 4 6.732 4.769 -1.409 1.00 0.00 O ATOM 0 H SER A 4 4.695 4.341 1.973 1.00 0.00 H new ATOM 0 HA SER A 4 4.401 3.707 -0.893 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.585 5.811 -0.054 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.803 4.765 0.648 1.00 0.00 H new ATOM 0 HG SER A 4 6.936 3.834 -1.619 1.00 0.00 H new ATOM 41 N HIS A 5 5.348 1.633 1.196 1.00 0.00 N ATOM 42 CA HIS A 5 6.013 0.372 1.511 1.00 0.00 C ATOM 43 C HIS A 5 5.011 -0.776 1.529 1.00 0.00 C ATOM 44 O HIS A 5 3.923 -0.641 2.090 1.00 0.00 O ATOM 45 CB HIS A 5 6.732 0.471 2.864 1.00 0.00 C ATOM 46 CG HIS A 5 7.632 1.658 2.936 1.00 0.00 C ATOM 47 ND1 HIS A 5 7.152 2.940 2.826 1.00 0.00 N ATOM 48 CD2 HIS A 5 8.979 1.765 2.990 1.00 0.00 C ATOM 49 CE1 HIS A 5 8.151 3.784 2.787 1.00 0.00 C ATOM 50 NE2 HIS A 5 9.278 3.102 2.894 1.00 0.00 N ATOM 0 H HIS A 5 4.601 1.890 1.841 1.00 0.00 H new ATOM 0 HA HIS A 5 6.752 0.172 0.735 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.993 0.528 3.663 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.314 -0.435 3.032 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.685 0.954 3.090 1.00 0.00 H new ATOM 0 HE1 HIS A 5 8.069 4.856 2.685 1.00 0.00 H new ATOM 0 HE2 HIS A 5 10.216 3.503 2.904 1.00 0.00 H new ATOM 59 N PRO A 6 5.346 -1.900 0.865 1.00 0.00 N ATOM 60 CA PRO A 6 4.451 -3.062 0.746 1.00 0.00 C ATOM 61 C PRO A 6 3.960 -3.592 2.090 1.00 0.00 C ATOM 62 O PRO A 6 2.797 -3.966 2.229 1.00 0.00 O ATOM 63 CB PRO A 6 5.319 -4.112 0.049 1.00 0.00 C ATOM 64 CG PRO A 6 6.332 -3.324 -0.707 1.00 0.00 C ATOM 65 CD PRO A 6 6.605 -2.099 0.121 1.00 0.00 C ATOM 0 HA PRO A 6 3.541 -2.802 0.206 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.793 -4.777 0.771 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.725 -4.737 -0.618 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.243 -3.903 -0.859 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.958 -3.053 -1.694 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.450 -2.249 0.794 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.843 -1.238 -0.503 1.00 0.00 H new ATOM 73 N ALA A 7 4.844 -3.613 3.079 1.00 0.00 N ATOM 74 CA ALA A 7 4.488 -4.103 4.409 1.00 0.00 C ATOM 75 C ALA A 7 3.454 -3.202 5.071 1.00 0.00 C ATOM 76 O ALA A 7 2.514 -3.679 5.704 1.00 0.00 O ATOM 77 CB ALA A 7 5.719 -4.215 5.290 1.00 0.00 C ATOM 0 H ALA A 7 5.810 -3.298 2.989 1.00 0.00 H new ATOM 0 HA ALA A 7 4.052 -5.094 4.287 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.429 -4.582 6.275 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.428 -4.909 4.838 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.185 -3.235 5.390 1.00 0.00 H new ATOM 83 N CYS A 8 3.607 -1.901 4.888 1.00 0.00 N ATOM 84 CA CYS A 8 2.657 -0.946 5.438 1.00 0.00 C ATOM 85 C CYS A 8 1.350 -0.980 4.654 1.00 0.00 C ATOM 86 O CYS A 8 0.301 -0.584 5.157 1.00 0.00 O ATOM 87 CB CYS A 8 3.238 0.465 5.412 1.00 0.00 C ATOM 88 SG CYS A 8 4.877 0.625 6.196 1.00 0.00 S ATOM 0 H CYS A 8 4.376 -1.482 4.365 1.00 0.00 H new ATOM 0 HA CYS A 8 2.457 -1.226 6.472 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.312 0.795 4.376 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.543 1.139 5.912 1.00 0.00 H new ATOM 0 HG CYS A 8 5.277 1.859 6.117 1.00 0.00 H new ATOM 93 N ASN A 9 1.424 -1.441 3.410 1.00 0.00 N ATOM 94 CA ASN A 9 0.250 -1.524 2.546 1.00 0.00 C ATOM 95 C ASN A 9 -0.515 -2.817 2.777 1.00 0.00 C ATOM 96 O ASN A 9 -1.693 -2.915 2.440 1.00 0.00 O ATOM 97 CB ASN A 9 0.648 -1.420 1.072 1.00 0.00 C ATOM 98 CG ASN A 9 1.103 -0.027 0.682 1.00 0.00 C ATOM 99 OD1 ASN A 9 1.007 0.917 1.605 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.523 0.204 -0.451 1.00 0.00 N flip ATOM 0 H ASN A 9 2.288 -1.764 2.975 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.398 -0.685 2.800 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.449 -2.130 0.866 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.200 -1.707 0.450 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.583 -0.549 -1.136 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.811 1.149 -0.705 1.00 0.00 H new ATOM 107 N VAL A 10 0.163 -3.826 3.301 1.00 0.00 N ATOM 108 CA VAL A 10 -0.472 -5.110 3.538 1.00 0.00 C ATOM 109 C VAL A 10 -1.174 -5.116 4.895 1.00 0.00 C ATOM 110 O VAL A 10 -2.294 -5.613 5.022 1.00 0.00 O ATOM 111 CB VAL A 10 0.543 -6.268 3.415 1.00 0.00 C ATOM 112 CG1 VAL A 10 1.477 -6.361 4.610 1.00 0.00 C ATOM 113 CG2 VAL A 10 -0.169 -7.589 3.178 1.00 0.00 C ATOM 0 H VAL A 10 1.146 -3.780 3.568 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.229 -5.266 2.769 1.00 0.00 H new ATOM 0 HB VAL A 10 1.167 -6.047 2.549 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.168 -7.192 4.468 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.041 -5.433 4.704 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.893 -6.525 5.516 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.567 -8.389 3.095 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.838 -7.797 4.013 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.747 -7.530 2.256 1.00 0.00 H new ATOM 123 N ASN A 11 -0.570 -4.445 5.872 1.00 0.00 N ATOM 124 CA ASN A 11 -1.203 -4.253 7.174 1.00 0.00 C ATOM 125 C ASN A 11 -2.301 -3.206 7.053 1.00 0.00 C ATOM 126 O ASN A 11 -3.184 -3.107 7.904 1.00 0.00 O ATOM 127 CB ASN A 11 -0.185 -3.790 8.229 1.00 0.00 C ATOM 128 CG ASN A 11 0.927 -4.790 8.495 1.00 0.00 C ATOM 129 OD1 ASN A 11 0.951 -5.869 7.735 1.00 0.00 O flip ATOM 130 ND2 ASN A 11 1.772 -4.575 9.363 1.00 0.00 N flip ATOM 0 H ASN A 11 0.356 -4.025 5.787 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.620 -5.209 7.491 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.257 -2.848 7.904 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.710 -3.590 9.163 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.717 -3.728 9.929 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.527 -5.243 9.516 1.00 0.00 H new ATOM 137 N ASN A 12 -2.207 -2.401 5.999 1.00 0.00 N ATOM 138 CA ASN A 12 -3.151 -1.305 5.772 1.00 0.00 C ATOM 139 C ASN A 12 -3.594 -1.269 4.312 1.00 0.00 C ATOM 140 O ASN A 12 -3.101 -0.457 3.533 1.00 0.00 O ATOM 141 CB ASN A 12 -2.506 0.023 6.162 1.00 0.00 C ATOM 142 CG ASN A 12 -2.240 0.138 7.650 1.00 0.00 C ATOM 143 OD1 ASN A 12 -3.168 0.141 8.457 1.00 0.00 O ATOM 144 ND2 ASN A 12 -0.970 0.221 8.021 1.00 0.00 N ATOM 0 H ASN A 12 -1.484 -2.486 5.284 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.032 -1.469 6.392 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.567 0.137 5.621 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.155 0.841 5.850 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.731 0.291 9.010 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.232 0.215 7.317 1.00 0.00 H new ATOM 151 N PRO A 13 -4.453 -2.222 3.899 1.00 0.00 N ATOM 152 CA PRO A 13 -4.846 -2.385 2.492 1.00 0.00 C ATOM 153 C PRO A 13 -5.864 -1.359 2.001 1.00 0.00 C ATOM 154 O PRO A 13 -5.788 -0.897 0.866 1.00 0.00 O ATOM 155 CB PRO A 13 -5.460 -3.794 2.439 1.00 0.00 C ATOM 156 CG PRO A 13 -5.153 -4.426 3.760 1.00 0.00 C ATOM 157 CD PRO A 13 -5.000 -3.298 4.736 1.00 0.00 C ATOM 0 HA PRO A 13 -3.983 -2.241 1.842 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.536 -3.745 2.270 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.035 -4.375 1.620 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.954 -5.099 4.065 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.241 -5.020 3.705 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.953 -3.018 5.184 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.327 -3.558 5.553 1.00 0.00 H new ATOM 165 N HIS A 14 -6.874 -1.079 2.809 1.00 0.00 N ATOM 166 CA HIS A 14 -7.971 -0.216 2.368 1.00 0.00 C ATOM 167 C HIS A 14 -7.791 1.221 2.842 1.00 0.00 C ATOM 168 O HIS A 14 -8.423 2.140 2.322 1.00 0.00 O ATOM 169 CB HIS A 14 -9.324 -0.754 2.849 1.00 0.00 C ATOM 170 CG HIS A 14 -9.397 -1.021 4.324 1.00 0.00 C ATOM 171 ND1 HIS A 14 -8.789 -2.101 4.931 1.00 0.00 N ATOM 172 CD2 HIS A 14 -9.977 -0.312 5.319 1.00 0.00 C ATOM 173 CE1 HIS A 14 -8.988 -2.040 6.236 1.00 0.00 C ATOM 174 NE2 HIS A 14 -9.708 -0.964 6.500 1.00 0.00 N ATOM 0 H HIS A 14 -6.962 -1.429 3.763 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.954 -0.219 1.278 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.101 -0.038 2.583 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.545 -1.677 2.314 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -10.547 0.599 5.207 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -8.624 -2.750 6.964 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -10.014 -0.666 7.426 1.00 0.00 H new ATOM 183 N ILE A 15 -6.928 1.412 3.824 1.00 0.00 N ATOM 184 CA ILE A 15 -6.664 2.737 4.352 1.00 0.00 C ATOM 185 C ILE A 15 -5.386 3.312 3.764 1.00 0.00 C ATOM 186 O ILE A 15 -5.178 4.523 3.760 1.00 0.00 O ATOM 187 CB ILE A 15 -6.529 2.731 5.890 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.679 1.552 6.395 1.00 0.00 C ATOM 189 CG2 ILE A 15 -7.898 2.728 6.543 1.00 0.00 C ATOM 190 CD1 ILE A 15 -6.457 0.272 6.622 1.00 0.00 C ATOM 0 H ILE A 15 -6.398 0.665 4.272 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.518 3.354 4.071 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.006 3.644 6.174 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.885 1.357 5.674 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.198 1.841 7.329 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.784 2.724 7.627 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.448 3.619 6.239 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.447 1.839 6.232 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.781 -0.506 6.977 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.234 0.446 7.367 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.916 -0.045 5.686 1.00 0.00 H new ATOM 202 N CYS A 16 -4.465 2.426 3.449 1.00 0.00 N ATOM 203 CA CYS A 16 -3.120 2.833 3.081 1.00 0.00 C ATOM 204 C CYS A 16 -2.656 2.161 1.785 1.00 0.00 C ATOM 205 O CYS A 16 -1.581 2.461 1.265 1.00 0.00 O ATOM 206 CB CYS A 16 -2.196 2.489 4.250 1.00 0.00 C ATOM 207 SG CYS A 16 -0.422 2.814 3.973 1.00 0.00 S ATOM 0 H CYS A 16 -4.620 1.418 3.440 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.099 3.905 2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.519 3.055 5.124 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.321 1.433 4.490 1.00 0.00 H new ATOM 212 N GLY A 17 -3.487 1.283 1.243 1.00 0.00 N ATOM 213 CA GLY A 17 -3.146 0.616 0.002 1.00 0.00 C ATOM 214 C GLY A 17 -4.007 1.077 -1.151 1.00 0.00 C ATOM 215 O GLY A 17 -4.846 1.965 -0.984 1.00 0.00 O ATOM 0 H GLY A 17 -4.390 1.020 1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.098 0.803 -0.232 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.257 -0.461 0.128 1.00 0.00 H new