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 Set 1.1: A 4 SER OG : rot 180:sc= 0.0248 USER MOD Set 1.2: A 5 HIS : no HD1:sc= -1.31 K(o=-1.3,f=-2.9!) USER MOD Single : A 8 CYS SG : rot 180:sc= -0.183 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0521 F(o=-1.9!,f=-0.052) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.455 F(o=-4!,f=-0.45) USER MOD Single : A 12 ASN : amide:sc=-0.00752 K(o=-0.0075,f=-0.79) USER MOD Single : A 14 HIS : no HD1:sc= -0.163 K(o=-0.16,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 2.894 4.544 3.475 1.00 0.00 N ATOM 21 CA CYS A 3 2.143 3.956 2.366 1.00 0.00 C ATOM 22 C CYS A 3 2.992 3.773 1.110 1.00 0.00 C ATOM 23 O CYS A 3 2.502 3.275 0.097 1.00 0.00 O ATOM 24 CB CYS A 3 0.915 4.805 2.052 1.00 0.00 C ATOM 25 SG CYS A 3 -0.365 4.718 3.344 1.00 0.00 S ATOM 0 HA CYS A 3 1.830 2.962 2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.222 5.843 1.923 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.488 4.478 1.104 1.00 0.00 H new ATOM 30 N SER A 4 4.283 4.045 1.216 1.00 0.00 N ATOM 31 CA SER A 4 5.207 3.790 0.124 1.00 0.00 C ATOM 32 C SER A 4 5.951 2.476 0.344 1.00 0.00 C ATOM 33 O SER A 4 7.032 2.267 -0.203 1.00 0.00 O ATOM 34 CB SER A 4 6.194 4.951 -0.008 1.00 0.00 C ATOM 35 OG SER A 4 6.462 5.539 1.257 1.00 0.00 O ATOM 0 H SER A 4 4.715 4.443 2.050 1.00 0.00 H new ATOM 0 HA SER A 4 4.638 3.706 -0.802 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.124 4.594 -0.451 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.787 5.703 -0.684 1.00 0.00 H new ATOM 0 HG SER A 4 7.097 6.277 1.147 1.00 0.00 H new ATOM 41 N HIS A 5 5.407 1.625 1.216 1.00 0.00 N ATOM 42 CA HIS A 5 6.067 0.371 1.578 1.00 0.00 C ATOM 43 C HIS A 5 5.093 -0.795 1.474 1.00 0.00 C ATOM 44 O HIS A 5 3.935 -0.676 1.882 1.00 0.00 O ATOM 45 CB HIS A 5 6.640 0.445 3.001 1.00 0.00 C ATOM 46 CG HIS A 5 7.555 1.607 3.187 1.00 0.00 C ATOM 47 ND1 HIS A 5 7.113 2.899 3.067 1.00 0.00 N ATOM 48 CD2 HIS A 5 8.895 1.681 3.356 1.00 0.00 C ATOM 49 CE1 HIS A 5 8.128 3.720 3.135 1.00 0.00 C ATOM 50 NE2 HIS A 5 9.231 3.015 3.317 1.00 0.00 N ATOM 0 H HIS A 5 4.514 1.781 1.683 1.00 0.00 H new ATOM 0 HA HIS A 5 6.888 0.211 0.879 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.820 0.514 3.716 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.179 -0.477 3.221 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.572 0.851 3.495 1.00 0.00 H new ATOM 0 HE1 HIS A 5 8.074 4.796 3.056 1.00 0.00 H new ATOM 0 HE2 HIS A 5 10.173 3.395 3.412 1.00 0.00 H new ATOM 59 N PRO A 6 5.536 -1.927 0.894 1.00 0.00 N ATOM 60 CA PRO A 6 4.686 -3.111 0.693 1.00 0.00 C ATOM 61 C PRO A 6 4.075 -3.641 1.988 1.00 0.00 C ATOM 62 O PRO A 6 2.913 -4.056 2.014 1.00 0.00 O ATOM 63 CB PRO A 6 5.644 -4.147 0.100 1.00 0.00 C ATOM 64 CG PRO A 6 6.748 -3.353 -0.507 1.00 0.00 C ATOM 65 CD PRO A 6 6.893 -2.126 0.346 1.00 0.00 C ATOM 0 HA PRO A 6 3.832 -2.878 0.058 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.020 -4.821 0.869 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.145 -4.763 -0.648 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.675 -3.926 -0.527 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.516 -3.086 -1.538 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.628 -2.271 1.137 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.220 -1.266 -0.239 1.00 0.00 H new ATOM 73 N ALA A 7 4.867 -3.655 3.052 1.00 0.00 N ATOM 74 CA ALA A 7 4.406 -4.170 4.342 1.00 0.00 C ATOM 75 C ALA A 7 3.362 -3.249 4.962 1.00 0.00 C ATOM 76 O ALA A 7 2.382 -3.711 5.541 1.00 0.00 O ATOM 77 CB ALA A 7 5.576 -4.362 5.296 1.00 0.00 C ATOM 0 H ALA A 7 5.830 -3.318 3.051 1.00 0.00 H new ATOM 0 HA ALA A 7 3.940 -5.139 4.164 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.210 -4.745 6.248 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.283 -5.072 4.867 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.075 -3.406 5.457 1.00 0.00 H new ATOM 83 N CYS A 8 3.541 -1.948 4.793 1.00 0.00 N ATOM 84 CA CYS A 8 2.575 -0.981 5.304 1.00 0.00 C ATOM 85 C CYS A 8 1.289 -1.014 4.487 1.00 0.00 C ATOM 86 O CYS A 8 0.231 -0.614 4.964 1.00 0.00 O ATOM 87 CB CYS A 8 3.155 0.426 5.286 1.00 0.00 C ATOM 88 SG CYS A 8 4.653 0.641 6.300 1.00 0.00 S ATOM 0 H CYS A 8 4.340 -1.537 4.310 1.00 0.00 H new ATOM 0 HA CYS A 8 2.347 -1.256 6.334 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.388 0.696 4.256 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.393 1.124 5.634 1.00 0.00 H new ATOM 0 HG CYS A 8 5.064 1.871 6.212 1.00 0.00 H new ATOM 93 N ASN A 9 1.382 -1.502 3.255 1.00 0.00 N ATOM 94 CA ASN A 9 0.213 -1.603 2.386 1.00 0.00 C ATOM 95 C ASN A 9 -0.577 -2.868 2.683 1.00 0.00 C ATOM 96 O ASN A 9 -1.776 -2.938 2.415 1.00 0.00 O ATOM 97 CB ASN A 9 0.627 -1.585 0.913 1.00 0.00 C ATOM 98 CG ASN A 9 1.021 -0.202 0.427 1.00 0.00 C ATOM 99 OD1 ASN A 9 0.851 0.807 1.271 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.460 -0.037 -0.709 1.00 0.00 N flip ATOM 0 H ASN A 9 2.251 -1.833 2.836 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.422 -0.739 2.584 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.464 -2.268 0.768 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.197 -1.957 0.305 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.578 -0.836 -1.331 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.707 0.899 -1.029 1.00 0.00 H new ATOM 107 N VAL A 10 0.094 -3.876 3.222 1.00 0.00 N ATOM 108 CA VAL A 10 -0.571 -5.121 3.555 1.00 0.00 C ATOM 109 C VAL A 10 -1.197 -5.034 4.948 1.00 0.00 C ATOM 110 O VAL A 10 -2.348 -5.424 5.140 1.00 0.00 O ATOM 111 CB VAL A 10 0.394 -6.324 3.431 1.00 0.00 C ATOM 112 CG1 VAL A 10 1.367 -6.425 4.594 1.00 0.00 C ATOM 113 CG2 VAL A 10 -0.380 -7.621 3.260 1.00 0.00 C ATOM 0 H VAL A 10 1.091 -3.854 3.436 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.375 -5.286 2.837 1.00 0.00 H new ATOM 0 HB VAL A 10 0.994 -6.151 2.538 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.017 -7.288 4.450 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.971 -5.519 4.643 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.811 -6.541 5.524 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.319 -8.453 3.175 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.025 -7.776 4.124 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.989 -7.565 2.358 1.00 0.00 H new ATOM 123 N ASN A 11 -0.482 -4.400 5.882 1.00 0.00 N ATOM 124 CA ASN A 11 -1.012 -4.136 7.221 1.00 0.00 C ATOM 125 C ASN A 11 -2.091 -3.067 7.161 1.00 0.00 C ATOM 126 O ASN A 11 -2.865 -2.894 8.100 1.00 0.00 O ATOM 127 CB ASN A 11 0.098 -3.668 8.177 1.00 0.00 C ATOM 128 CG ASN A 11 1.126 -4.743 8.484 1.00 0.00 C ATOM 129 OD1 ASN A 11 1.059 -5.857 7.773 1.00 0.00 O flip ATOM 130 ND2 ASN A 11 1.993 -4.556 9.341 1.00 0.00 N flip ATOM 0 H ASN A 11 0.468 -4.060 5.734 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.434 -5.069 7.596 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.604 -2.807 7.740 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.355 -3.332 9.110 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.010 -3.683 9.868 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.693 -5.275 9.523 1.00 0.00 H new ATOM 137 N ASN A 12 -2.123 -2.344 6.049 1.00 0.00 N ATOM 138 CA ASN A 12 -3.092 -1.269 5.852 1.00 0.00 C ATOM 139 C ASN A 12 -3.651 -1.314 4.434 1.00 0.00 C ATOM 140 O ASN A 12 -3.180 -0.598 3.553 1.00 0.00 O ATOM 141 CB ASN A 12 -2.445 0.082 6.141 1.00 0.00 C ATOM 142 CG ASN A 12 -2.134 0.277 7.611 1.00 0.00 C ATOM 143 OD1 ASN A 12 -3.040 0.337 8.445 1.00 0.00 O ATOM 144 ND2 ASN A 12 -0.856 0.371 7.942 1.00 0.00 N ATOM 0 H ASN A 12 -1.486 -2.482 5.265 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.920 -1.407 6.547 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.525 0.171 5.564 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.110 0.878 5.805 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.590 0.498 8.918 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.137 0.316 7.221 1.00 0.00 H new ATOM 151 N PRO A 13 -4.589 -2.248 4.180 1.00 0.00 N ATOM 152 CA PRO A 13 -5.109 -2.522 2.828 1.00 0.00 C ATOM 153 C PRO A 13 -5.897 -1.372 2.208 1.00 0.00 C ATOM 154 O PRO A 13 -5.535 -0.866 1.152 1.00 0.00 O ATOM 155 CB PRO A 13 -6.025 -3.738 3.025 1.00 0.00 C ATOM 156 CG PRO A 13 -6.308 -3.793 4.488 1.00 0.00 C ATOM 157 CD PRO A 13 -5.105 -3.214 5.169 1.00 0.00 C ATOM 0 HA PRO A 13 -4.284 -2.682 2.134 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.946 -3.632 2.451 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.540 -4.653 2.685 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.205 -3.224 4.733 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.483 -4.819 4.812 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.369 -2.727 6.108 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.368 -3.981 5.405 1.00 0.00 H new ATOM 165 N HIS A 14 -7.045 -1.062 2.784 1.00 0.00 N ATOM 166 CA HIS A 14 -7.955 -0.099 2.172 1.00 0.00 C ATOM 167 C HIS A 14 -7.789 1.285 2.776 1.00 0.00 C ATOM 168 O HIS A 14 -8.426 2.242 2.345 1.00 0.00 O ATOM 169 CB HIS A 14 -9.407 -0.569 2.317 1.00 0.00 C ATOM 170 CG HIS A 14 -9.832 -0.852 3.732 1.00 0.00 C ATOM 171 ND1 HIS A 14 -10.018 0.135 4.680 1.00 0.00 N ATOM 172 CD2 HIS A 14 -10.089 -2.025 4.364 1.00 0.00 C ATOM 173 CE1 HIS A 14 -10.367 -0.418 5.828 1.00 0.00 C ATOM 174 NE2 HIS A 14 -10.418 -1.726 5.665 1.00 0.00 N ATOM 0 H HIS A 14 -7.371 -1.457 3.666 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.706 -0.035 1.113 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.066 0.192 1.898 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.545 -1.472 1.722 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -10.044 -3.011 3.926 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -10.576 0.112 6.746 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -10.662 -2.405 6.386 1.00 0.00 H new ATOM 183 N ILE A 15 -6.916 1.386 3.759 1.00 0.00 N ATOM 184 CA ILE A 15 -6.640 2.649 4.409 1.00 0.00 C ATOM 185 C ILE A 15 -5.370 3.272 3.863 1.00 0.00 C ATOM 186 O ILE A 15 -5.108 4.454 4.071 1.00 0.00 O ATOM 187 CB ILE A 15 -6.474 2.486 5.933 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.771 1.169 6.297 1.00 0.00 C ATOM 189 CG2 ILE A 15 -7.817 2.585 6.624 1.00 0.00 C ATOM 190 CD1 ILE A 15 -6.701 -0.024 6.424 1.00 0.00 C ATOM 0 H ILE A 15 -6.382 0.599 4.127 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.496 3.293 4.206 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.837 3.299 6.283 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.020 0.950 5.537 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.241 1.303 7.240 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.682 2.468 7.699 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.261 3.559 6.418 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.476 1.800 6.253 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.122 -0.911 6.683 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.437 0.170 7.205 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.213 -0.189 5.476 1.00 0.00 H new ATOM 202 N CYS A 16 -4.498 2.423 3.360 1.00 0.00 N ATOM 203 CA CYS A 16 -3.160 2.852 3.008 1.00 0.00 C ATOM 204 C CYS A 16 -2.705 2.289 1.662 1.00 0.00 C ATOM 205 O CYS A 16 -1.882 2.896 0.976 1.00 0.00 O ATOM 206 CB CYS A 16 -2.211 2.428 4.125 1.00 0.00 C ATOM 207 SG CYS A 16 -0.443 2.738 3.797 1.00 0.00 S ATOM 0 H CYS A 16 -4.690 1.436 3.186 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.155 3.937 2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.493 2.952 5.038 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.349 1.363 4.313 1.00 0.00 H new ATOM 212 N GLY A 17 -3.227 1.128 1.288 1.00 0.00 N ATOM 213 CA GLY A 17 -2.837 0.519 0.030 1.00 0.00 C ATOM 214 C GLY A 17 -3.911 0.650 -1.028 1.00 0.00 C ATOM 215 O GLY A 17 -3.856 -0.018 -2.061 1.00 0.00 O ATOM 0 H GLY A 17 -3.910 0.599 1.830 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.919 0.985 -0.328 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.617 -0.536 0.192 1.00 0.00 H new