USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 118 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 7 HIS : no HD1:sc= -0.545 K(o=-0.55,f=-1.9!) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 157:sc= -0.0548 (180deg=-0.403) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -8.611 -0.041 3.335 1.00 0.00 N ATOM 54 CA LEU A 4 -7.514 -0.990 3.168 1.00 0.00 C ATOM 55 C LEU A 4 -7.117 -1.099 1.697 1.00 0.00 C ATOM 56 O LEU A 4 -6.032 -1.581 1.373 1.00 0.00 O ATOM 57 CB LEU A 4 -7.949 -2.366 3.685 1.00 0.00 C ATOM 58 CG LEU A 4 -7.709 -2.466 5.199 1.00 0.00 C ATOM 59 CD1 LEU A 4 -6.203 -2.501 5.498 1.00 0.00 C ATOM 60 CD2 LEU A 4 -8.346 -1.259 5.900 1.00 0.00 C ATOM 0 HA LEU A 4 -6.653 -0.636 3.736 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.004 -2.528 3.466 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.393 -3.149 3.169 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.163 -3.385 5.569 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.047 -2.572 6.574 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.755 -3.366 5.009 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.736 -1.590 5.123 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.175 -1.330 6.974 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.898 -0.340 5.522 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.418 -1.248 5.703 1.00 0.00 H new ATOM 72 N ILE A 5 -8.008 -0.660 0.813 1.00 0.00 N ATOM 73 CA ILE A 5 -7.744 -0.725 -0.618 1.00 0.00 C ATOM 74 C ILE A 5 -6.775 0.367 -1.070 1.00 0.00 C ATOM 75 O ILE A 5 -5.945 0.147 -1.952 1.00 0.00 O ATOM 76 CB ILE A 5 -9.053 -0.610 -1.408 1.00 0.00 C ATOM 77 CG1 ILE A 5 -10.149 -1.421 -0.709 1.00 0.00 C ATOM 78 CG2 ILE A 5 -8.845 -1.155 -2.822 1.00 0.00 C ATOM 79 CD1 ILE A 5 -11.471 -1.243 -1.459 1.00 0.00 C ATOM 0 H ILE A 5 -8.912 -0.258 1.061 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.280 -1.691 -0.817 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.352 0.437 -1.459 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.874 -2.475 -0.680 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.257 -1.091 0.324 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.775 -1.073 -3.384 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.067 -0.579 -3.323 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.544 -2.201 -2.768 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.251 -1.820 -0.963 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.747 -0.189 -1.465 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.358 -1.594 -2.485 1.00 0.00 H new ATOM 91 N PRO A 6 -6.873 1.527 -0.493 1.00 0.00 N ATOM 92 CA PRO A 6 -6.009 2.685 -0.835 1.00 0.00 C ATOM 93 C PRO A 6 -4.711 2.696 -0.030 1.00 0.00 C ATOM 94 O PRO A 6 -3.827 3.518 -0.272 1.00 0.00 O ATOM 95 CB PRO A 6 -6.892 3.880 -0.478 1.00 0.00 C ATOM 96 CG PRO A 6 -7.779 3.402 0.637 1.00 0.00 C ATOM 97 CD PRO A 6 -7.828 1.868 0.560 1.00 0.00 C ATOM 0 HA PRO A 6 -5.684 2.675 -1.875 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.290 4.733 -0.163 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.480 4.204 -1.336 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.390 3.726 1.602 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.779 3.823 0.539 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.550 1.413 1.511 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.830 1.514 0.318 1.00 0.00 H new ATOM 105 N HIS A 7 -4.605 1.782 0.929 1.00 0.00 N ATOM 106 CA HIS A 7 -3.411 1.698 1.764 1.00 0.00 C ATOM 107 C HIS A 7 -2.385 0.753 1.147 1.00 0.00 C ATOM 108 O HIS A 7 -1.222 1.117 0.970 1.00 0.00 O ATOM 109 CB HIS A 7 -3.789 1.200 3.161 1.00 0.00 C ATOM 110 CG HIS A 7 -2.587 1.279 4.062 1.00 0.00 C ATOM 111 ND1 HIS A 7 -1.414 1.907 3.676 1.00 0.00 N ATOM 112 CD2 HIS A 7 -2.361 0.811 5.333 1.00 0.00 C ATOM 113 CE1 HIS A 7 -0.543 1.803 4.696 1.00 0.00 C ATOM 114 NE2 HIS A 7 -1.070 1.143 5.732 1.00 0.00 N ATOM 0 H HIS A 7 -5.325 1.093 1.147 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.971 2.693 1.836 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.601 1.803 3.567 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.150 0.173 3.108 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -3.077 0.268 5.932 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.460 2.204 4.680 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -0.622 0.929 6.623 1.00 0.00 H new ATOM 122 N ALA A 8 -2.819 -0.461 0.828 1.00 0.00 N ATOM 123 CA ALA A 8 -1.925 -1.450 0.237 1.00 0.00 C ATOM 124 C ALA A 8 -1.359 -0.946 -1.084 1.00 0.00 C ATOM 125 O ALA A 8 -0.212 -1.226 -1.430 1.00 0.00 O ATOM 126 CB ALA A 8 -2.675 -2.763 0.007 1.00 0.00 C ATOM 0 H ALA A 8 -3.777 -0.783 0.967 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.099 -1.620 0.928 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.999 -3.495 -0.435 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.048 -3.141 0.959 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.513 -2.590 -0.668 1.00 0.00 H new ATOM 132 N ILE A 9 -2.174 -0.203 -1.816 1.00 0.00 N ATOM 133 CA ILE A 9 -1.753 0.339 -3.102 1.00 0.00 C ATOM 134 C ILE A 9 -0.640 1.363 -2.914 1.00 0.00 C ATOM 135 O ILE A 9 0.055 1.721 -3.865 1.00 0.00 O ATOM 136 CB ILE A 9 -2.942 0.994 -3.807 1.00 0.00 C ATOM 137 CG1 ILE A 9 -3.979 -0.077 -4.153 1.00 0.00 C ATOM 138 CG2 ILE A 9 -2.464 1.673 -5.092 1.00 0.00 C ATOM 139 CD1 ILE A 9 -5.271 0.594 -4.625 1.00 0.00 C ATOM 0 H ILE A 9 -3.127 0.039 -1.545 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.375 -0.480 -3.714 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.390 1.738 -3.149 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.592 -0.734 -4.932 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.178 -0.700 -3.281 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.312 2.140 -5.594 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.723 2.434 -4.847 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.016 0.930 -5.751 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.009 -0.170 -4.871 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.660 1.232 -3.832 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.065 1.198 -5.509 1.00 0.00 H new ATOM 151 N ASN A 10 -0.475 1.832 -1.681 1.00 0.00 N ATOM 152 CA ASN A 10 0.559 2.817 -1.379 1.00 0.00 C ATOM 153 C ASN A 10 1.902 2.131 -1.151 1.00 0.00 C ATOM 154 O ASN A 10 2.934 2.586 -1.644 1.00 0.00 O ATOM 155 CB ASN A 10 0.172 3.614 -0.132 1.00 0.00 C ATOM 156 CG ASN A 10 1.080 4.831 0.010 1.00 0.00 C ATOM 157 OD1 ASN A 10 0.798 5.886 -0.555 1.00 0.00 O ATOM 158 ND2 ASN A 10 2.161 4.745 0.737 1.00 0.00 N ATOM 0 H ASN A 10 -1.039 1.549 -0.880 1.00 0.00 H new ATOM 0 HA ASN A 10 0.650 3.494 -2.229 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.868 3.932 -0.202 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.254 2.983 0.753 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.774 5.554 0.837 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.393 3.869 1.205 1.00 0.00 H new ATOM 165 N ALA A 11 1.882 1.036 -0.399 1.00 0.00 N ATOM 166 CA ALA A 11 3.105 0.296 -0.110 1.00 0.00 C ATOM 167 C ALA A 11 3.786 -0.143 -1.403 1.00 0.00 C ATOM 168 O ALA A 11 4.966 -0.491 -1.406 1.00 0.00 O ATOM 169 CB ALA A 11 2.783 -0.932 0.743 1.00 0.00 C ATOM 0 H ALA A 11 1.039 0.643 0.019 1.00 0.00 H new ATOM 0 HA ALA A 11 3.782 0.951 0.438 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.702 -1.479 0.954 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.326 -0.614 1.680 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.091 -1.579 0.203 1.00 0.00 H new ATOM 175 N VAL A 12 3.033 -0.122 -2.496 1.00 0.00 N ATOM 176 CA VAL A 12 3.571 -0.520 -3.793 1.00 0.00 C ATOM 177 C VAL A 12 4.765 0.344 -4.167 1.00 0.00 C ATOM 178 O VAL A 12 5.460 0.069 -5.145 1.00 0.00 O ATOM 179 CB VAL A 12 2.491 -0.409 -4.871 1.00 0.00 C ATOM 180 CG1 VAL A 12 3.013 -0.995 -6.186 1.00 0.00 C ATOM 181 CG2 VAL A 12 1.249 -1.186 -4.427 1.00 0.00 C ATOM 0 H VAL A 12 2.054 0.164 -2.512 1.00 0.00 H new ATOM 0 HA VAL A 12 3.899 -1.557 -3.723 1.00 0.00 H new ATOM 0 HB VAL A 12 2.234 0.640 -5.019 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.242 -0.915 -6.952 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.898 -0.444 -6.504 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.271 -2.044 -6.040 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.478 -1.108 -5.194 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.509 -2.234 -4.279 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.874 -0.770 -3.492 1.00 0.00 H new ATOM 191 N SER A 13 5.001 1.386 -3.383 1.00 0.00 N ATOM 192 CA SER A 13 6.118 2.274 -3.629 1.00 0.00 C ATOM 193 C SER A 13 7.304 1.853 -2.784 1.00 0.00 C ATOM 194 O SER A 13 8.448 2.143 -3.124 1.00 0.00 O ATOM 195 CB SER A 13 5.731 3.717 -3.304 1.00 0.00 C ATOM 196 OG SER A 13 6.798 4.583 -3.667 1.00 0.00 O ATOM 0 H SER A 13 4.432 1.634 -2.573 1.00 0.00 H new ATOM 0 HA SER A 13 6.390 2.215 -4.683 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.824 3.993 -3.843 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.513 3.816 -2.241 1.00 0.00 H new ATOM 0 HG SER A 13 6.552 5.509 -3.461 1.00 0.00 H new ATOM 202 N ALA A 14 7.033 1.158 -1.685 1.00 0.00 N ATOM 203 CA ALA A 14 8.109 0.709 -0.823 1.00 0.00 C ATOM 204 C ALA A 14 8.842 -0.434 -1.460 1.00 0.00 C ATOM 205 O ALA A 14 10.051 -0.556 -1.333 1.00 0.00 O ATOM 206 CB ALA A 14 7.585 0.316 0.559 1.00 0.00 C ATOM 0 H ALA A 14 6.095 0.899 -1.378 1.00 0.00 H new ATOM 0 HA ALA A 14 8.805 1.537 -0.688 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.415 -0.016 1.182 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.104 1.177 1.024 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.861 -0.493 0.457 1.00 0.00 H new ATOM 212 N ILE A 15 8.120 -1.234 -2.190 1.00 0.00 N ATOM 213 CA ILE A 15 8.732 -2.321 -2.902 1.00 0.00 C ATOM 214 C ILE A 15 9.770 -1.729 -3.824 1.00 0.00 C ATOM 215 O ILE A 15 10.971 -1.967 -3.703 1.00 0.00 O ATOM 216 CB ILE A 15 7.636 -3.000 -3.696 1.00 0.00 C ATOM 217 CG1 ILE A 15 8.159 -3.521 -5.045 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.540 -1.965 -3.914 1.00 0.00 C ATOM 219 CD1 ILE A 15 7.206 -4.590 -5.582 1.00 0.00 C ATOM 0 H ILE A 15 7.110 -1.156 -2.309 1.00 0.00 H new ATOM 0 HA ILE A 15 9.209 -3.045 -2.241 1.00 0.00 H new ATOM 0 HB ILE A 15 7.258 -3.866 -3.152 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.240 -2.700 -5.757 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.159 -3.938 -4.923 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.726 -2.412 -4.485 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.163 -1.625 -2.949 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.946 -1.116 -4.464 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.576 -4.960 -6.538 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.147 -5.415 -4.872 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.215 -4.158 -5.719 1.00 0.00 H new ATOM 231 N ALA A 16 9.258 -0.928 -4.727 1.00 0.00 N ATOM 232 CA ALA A 16 10.083 -0.231 -5.692 1.00 0.00 C ATOM 233 C ALA A 16 11.088 0.667 -4.974 1.00 0.00 C ATOM 234 O ALA A 16 12.252 0.732 -5.368 1.00 0.00 O ATOM 235 CB ALA A 16 9.207 0.612 -6.620 1.00 0.00 C ATOM 0 H ALA A 16 8.260 -0.739 -4.816 1.00 0.00 H new ATOM 0 HA ALA A 16 10.625 -0.968 -6.285 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.837 1.132 -7.342 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.508 -0.036 -7.149 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.651 1.342 -6.032 1.00 0.00 H new ATOM 241 N LYS A 17 10.646 1.365 -3.919 1.00 0.00 N ATOM 242 CA LYS A 17 11.558 2.238 -3.194 1.00 0.00 C ATOM 243 C LYS A 17 12.506 1.422 -2.318 1.00 0.00 C ATOM 244 O LYS A 17 13.670 1.787 -2.152 1.00 0.00 O ATOM 245 CB LYS A 17 10.791 3.241 -2.330 1.00 0.00 C ATOM 246 CG LYS A 17 11.752 4.327 -1.837 1.00 0.00 C ATOM 247 CD LYS A 17 11.075 5.151 -0.740 1.00 0.00 C ATOM 248 CE LYS A 17 11.874 6.432 -0.498 1.00 0.00 C ATOM 249 NZ LYS A 17 11.685 7.361 -1.648 1.00 0.00 N ATOM 0 H LYS A 17 9.691 1.340 -3.562 1.00 0.00 H new ATOM 0 HA LYS A 17 12.142 2.789 -3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.982 3.690 -2.906 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.334 2.732 -1.482 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.665 3.872 -1.453 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.042 4.974 -2.665 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.054 5.396 -1.032 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.012 4.570 0.180 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.546 6.909 0.426 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.931 6.196 -0.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.879 8.336 -1.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.338 7.102 -2.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.705 7.294 -1.991 1.00 0.00 H new ATOM 263 N HIS A 18 12.012 0.318 -1.758 1.00 0.00 N ATOM 264 CA HIS A 18 12.853 -0.522 -0.907 1.00 0.00 C ATOM 265 C HIS A 18 14.179 -0.815 -1.602 1.00 0.00 C ATOM 266 O HIS A 18 15.238 -0.801 -0.973 1.00 0.00 O ATOM 267 CB HIS A 18 12.137 -1.839 -0.581 1.00 0.00 C ATOM 268 CG HIS A 18 13.124 -2.833 -0.029 1.00 0.00 C ATOM 269 ND1 HIS A 18 13.510 -3.960 -0.736 1.00 0.00 N ATOM 270 CD2 HIS A 18 13.810 -2.881 1.159 1.00 0.00 C ATOM 271 CE1 HIS A 18 14.391 -4.634 0.024 1.00 0.00 C ATOM 272 NE2 HIS A 18 14.610 -4.020 1.191 1.00 0.00 N ATOM 0 H HIS A 18 11.053 -0.011 -1.875 1.00 0.00 H new ATOM 0 HA HIS A 18 13.048 0.014 0.022 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.342 -1.662 0.143 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.667 -2.240 -1.479 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.740 -2.147 1.948 1.00 0.00 H new ATOM 0 HE1 HIS A 18 14.864 -5.559 -0.272 1.00 0.00 H new ATOM 0 HE2 HIS A 18 15.230 -4.321 1.943 1.00 0.00 H new