USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 100 hydrogens (2 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 ILE N :NH3+ -176:sc= -0.0869 (180deg=-0.0884) USER MOD Single : A 5 GLN : amide:sc= -6.39! C(o=-6.4!,f=-13!) USER MOD Single : A 9 HIS : no HD1:sc= -0.896 K(o=-0.9,f=-5!) USER MOD Single : A 10 HIS : no HD1:sc= -0.105 X(o=-0.1,f=-0.043) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.108 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -5.590 6.305 -1.509 1.00 0.00 N ATOM 2 CA ILE A 1 -4.613 7.117 -0.728 1.00 0.00 C ATOM 3 C ILE A 1 -3.595 6.200 -0.036 1.00 0.00 C ATOM 4 O ILE A 1 -2.614 6.655 0.516 1.00 0.00 O ATOM 5 CB ILE A 1 -5.468 7.897 0.288 1.00 0.00 C ATOM 6 CG1 ILE A 1 -4.816 9.255 0.563 1.00 0.00 C ATOM 7 CG2 ILE A 1 -5.589 7.122 1.604 1.00 0.00 C ATOM 8 CD1 ILE A 1 -3.382 9.042 1.051 1.00 0.00 C ATOM 0 H1 ILE A 1 -6.232 6.938 -2.027 1.00 0.00 H new ATOM 0 H2 ILE A 1 -5.079 5.702 -2.185 1.00 0.00 H new ATOM 0 H3 ILE A 1 -6.142 5.708 -0.861 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.030 7.794 -1.353 1.00 0.00 H new ATOM 0 HB ILE A 1 -6.465 8.036 -0.131 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -4.817 9.861 -0.343 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -5.389 9.801 1.312 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -6.197 7.691 2.307 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -6.060 6.157 1.416 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -4.597 6.965 2.027 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -2.917 10.008 1.247 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -3.393 8.452 1.968 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -2.812 8.514 0.287 1.00 0.00 H new ATOM 22 N CYS A 2 -3.816 4.912 -0.065 1.00 0.00 N ATOM 23 CA CYS A 2 -2.849 3.984 0.588 1.00 0.00 C ATOM 24 C CYS A 2 -1.694 3.672 -0.370 1.00 0.00 C ATOM 25 O CYS A 2 -1.897 3.281 -1.503 1.00 0.00 O ATOM 26 CB CYS A 2 -3.655 2.718 0.935 1.00 0.00 C ATOM 27 SG CYS A 2 -3.851 1.662 -0.527 1.00 0.00 S ATOM 0 H CYS A 2 -4.618 4.466 -0.509 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.402 4.415 1.484 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.148 2.164 1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.635 2.999 1.321 1.00 0.00 H new ATOM 32 N VAL A 3 -0.483 3.853 0.073 1.00 0.00 N ATOM 33 CA VAL A 3 0.681 3.571 -0.815 1.00 0.00 C ATOM 34 C VAL A 3 1.881 3.132 0.011 1.00 0.00 C ATOM 35 O VAL A 3 3.005 3.106 -0.450 1.00 0.00 O ATOM 36 CB VAL A 3 0.974 4.892 -1.507 1.00 0.00 C ATOM 37 CG1 VAL A 3 2.210 4.743 -2.393 1.00 0.00 C ATOM 38 CG2 VAL A 3 -0.219 5.301 -2.370 1.00 0.00 C ATOM 0 H VAL A 3 -0.247 4.183 1.009 1.00 0.00 H new ATOM 0 HA VAL A 3 0.472 2.771 -1.525 1.00 0.00 H new ATOM 0 HB VAL A 3 1.154 5.658 -0.752 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.419 5.691 -2.889 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.065 4.458 -1.780 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.029 3.973 -3.143 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.003 6.249 -2.864 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.404 4.534 -3.122 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.102 5.413 -1.741 1.00 0.00 H new ATOM 48 N VAL A 4 1.641 2.792 1.232 1.00 0.00 N ATOM 49 CA VAL A 4 2.756 2.351 2.120 1.00 0.00 C ATOM 50 C VAL A 4 3.449 1.128 1.522 1.00 0.00 C ATOM 51 O VAL A 4 2.876 0.384 0.750 1.00 0.00 O ATOM 52 CB VAL A 4 2.119 2.028 3.479 1.00 0.00 C ATOM 53 CG1 VAL A 4 0.743 1.378 3.293 1.00 0.00 C ATOM 54 CG2 VAL A 4 3.010 1.069 4.271 1.00 0.00 C ATOM 0 H VAL A 4 0.718 2.797 1.666 1.00 0.00 H new ATOM 0 HA VAL A 4 3.519 3.122 2.229 1.00 0.00 H new ATOM 0 HB VAL A 4 2.008 2.965 4.024 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.310 1.158 4.269 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.088 2.061 2.751 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.851 0.453 2.727 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.545 0.850 5.232 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.137 0.143 3.710 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.984 1.530 4.436 1.00 0.00 H new ATOM 64 N GLN A 5 4.687 0.935 1.867 1.00 0.00 N ATOM 65 CA GLN A 5 5.453 -0.221 1.319 1.00 0.00 C ATOM 66 C GLN A 5 5.282 -0.290 -0.193 1.00 0.00 C ATOM 67 O GLN A 5 4.326 -0.838 -0.705 1.00 0.00 O ATOM 68 CB GLN A 5 4.869 -1.465 1.972 1.00 0.00 C ATOM 69 CG GLN A 5 4.860 -1.289 3.491 1.00 0.00 C ATOM 70 CD GLN A 5 5.506 -2.502 4.162 1.00 0.00 C ATOM 71 OE1 GLN A 5 5.942 -3.420 3.500 1.00 0.00 O ATOM 72 NE2 GLN A 5 5.577 -2.547 5.466 1.00 0.00 N ATOM 0 H GLN A 5 5.208 1.531 2.510 1.00 0.00 H new ATOM 0 HA GLN A 5 6.519 -0.128 1.526 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.856 -1.637 1.609 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.458 -2.341 1.701 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.400 -0.382 3.763 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.836 -1.169 3.845 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.211 -1.775 6.024 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.999 -3.354 5.926 1.00 0.00 H new ATOM 81 N ASP A 6 6.211 0.266 -0.901 1.00 0.00 N ATOM 82 CA ASP A 6 6.140 0.253 -2.389 1.00 0.00 C ATOM 83 C ASP A 6 6.160 -1.187 -2.894 1.00 0.00 C ATOM 84 O ASP A 6 5.744 -1.479 -3.998 1.00 0.00 O ATOM 85 CB ASP A 6 7.399 0.986 -2.846 1.00 0.00 C ATOM 86 CG ASP A 6 7.142 2.494 -2.839 1.00 0.00 C ATOM 87 OD1 ASP A 6 6.299 2.934 -3.603 1.00 0.00 O ATOM 88 OD2 ASP A 6 7.791 3.184 -2.069 1.00 0.00 O ATOM 0 H ASP A 6 7.029 0.736 -0.514 1.00 0.00 H new ATOM 0 HA ASP A 6 5.231 0.720 -2.768 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.233 0.745 -2.186 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.680 0.659 -3.847 1.00 0.00 H new ATOM 93 N TRP A 7 6.651 -2.083 -2.088 1.00 0.00 N ATOM 94 CA TRP A 7 6.722 -3.511 -2.501 1.00 0.00 C ATOM 95 C TRP A 7 5.889 -4.378 -1.557 1.00 0.00 C ATOM 96 O TRP A 7 5.578 -5.516 -1.847 1.00 0.00 O ATOM 97 CB TRP A 7 8.205 -3.874 -2.391 1.00 0.00 C ATOM 98 CG TRP A 7 8.795 -3.275 -1.150 1.00 0.00 C ATOM 99 CD1 TRP A 7 9.678 -2.251 -1.123 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.556 -3.644 0.237 1.00 0.00 C ATOM 101 NE1 TRP A 7 9.999 -1.971 0.193 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.334 -2.803 1.068 1.00 0.00 C ATOM 103 CE3 TRP A 7 7.751 -4.616 0.847 1.00 0.00 C ATOM 104 CZ2 TRP A 7 9.313 -2.925 2.458 1.00 0.00 C ATOM 105 CZ3 TRP A 7 7.726 -4.744 2.244 1.00 0.00 C ATOM 106 CH2 TRP A 7 8.507 -3.900 3.048 1.00 0.00 C ATOM 0 H TRP A 7 7.009 -1.887 -1.153 1.00 0.00 H new ATOM 0 HA TRP A 7 6.331 -3.672 -3.506 1.00 0.00 H new ATOM 0 HB2 TRP A 7 8.321 -4.958 -2.371 1.00 0.00 H new ATOM 0 HB3 TRP A 7 8.741 -3.512 -3.268 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.069 -1.736 -1.988 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.648 -1.239 0.481 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.146 -5.271 0.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.915 -2.271 3.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.102 -5.497 2.703 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.485 -4.005 4.123 1.00 0.00 H new ATOM 117 N GLY A 8 5.532 -3.845 -0.427 1.00 0.00 N ATOM 118 CA GLY A 8 4.726 -4.625 0.548 1.00 0.00 C ATOM 119 C GLY A 8 3.236 -4.361 0.318 1.00 0.00 C ATOM 120 O GLY A 8 2.557 -3.793 1.151 1.00 0.00 O ATOM 0 H GLY A 8 5.765 -2.896 -0.134 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.937 -5.689 0.440 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.001 -4.347 1.566 1.00 0.00 H new ATOM 124 N HIS A 9 2.728 -4.770 -0.809 1.00 0.00 N ATOM 125 CA HIS A 9 1.281 -4.550 -1.106 1.00 0.00 C ATOM 126 C HIS A 9 0.421 -5.590 -0.382 1.00 0.00 C ATOM 127 O HIS A 9 0.634 -6.781 -0.507 1.00 0.00 O ATOM 128 CB HIS A 9 1.157 -4.723 -2.618 1.00 0.00 C ATOM 129 CG HIS A 9 1.880 -3.600 -3.303 1.00 0.00 C ATOM 130 ND1 HIS A 9 1.512 -3.138 -4.557 1.00 0.00 N ATOM 131 CD2 HIS A 9 2.949 -2.831 -2.918 1.00 0.00 C ATOM 132 CE1 HIS A 9 2.345 -2.132 -4.878 1.00 0.00 C ATOM 133 NE2 HIS A 9 3.242 -1.904 -3.914 1.00 0.00 N ATOM 0 H HIS A 9 3.252 -5.249 -1.542 1.00 0.00 H new ATOM 0 HA HIS A 9 0.941 -3.569 -0.773 1.00 0.00 H new ATOM 0 HB2 HIS A 9 1.577 -5.682 -2.922 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.107 -4.728 -2.911 1.00 0.00 H new ATOM 0 HD2 HIS A 9 3.482 -2.930 -1.984 1.00 0.00 H new ATOM 0 HE1 HIS A 9 2.295 -1.576 -5.803 1.00 0.00 H new ATOM 0 HE2 HIS A 9 3.982 -1.202 -3.909 1.00 0.00 H new ATOM 141 N HIS A 10 -0.550 -5.148 0.369 1.00 0.00 N ATOM 142 CA HIS A 10 -1.423 -6.112 1.099 1.00 0.00 C ATOM 143 C HIS A 10 -2.725 -6.352 0.327 1.00 0.00 C ATOM 144 O HIS A 10 -2.912 -7.387 -0.282 1.00 0.00 O ATOM 145 CB HIS A 10 -1.709 -5.441 2.440 1.00 0.00 C ATOM 146 CG HIS A 10 -1.423 -6.406 3.559 1.00 0.00 C ATOM 147 ND1 HIS A 10 -2.325 -6.635 4.585 1.00 0.00 N ATOM 148 CD2 HIS A 10 -0.338 -7.205 3.827 1.00 0.00 C ATOM 149 CE1 HIS A 10 -1.772 -7.536 5.417 1.00 0.00 C ATOM 150 NE2 HIS A 10 -0.561 -7.917 5.001 1.00 0.00 N ATOM 0 H HIS A 10 -0.777 -4.163 0.509 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.950 -7.086 1.219 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.093 -4.548 2.550 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.749 -5.118 2.482 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.552 -7.270 3.219 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.249 -7.906 6.312 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.066 -8.586 5.448 1.00 0.00 H new ATOM 158 N ARG A 11 -3.630 -5.409 0.350 1.00 0.00 N ATOM 159 CA ARG A 11 -4.919 -5.597 -0.381 1.00 0.00 C ATOM 160 C ARG A 11 -5.812 -4.355 -0.252 1.00 0.00 C ATOM 161 O ARG A 11 -6.876 -4.403 0.333 1.00 0.00 O ATOM 162 CB ARG A 11 -5.581 -6.795 0.296 1.00 0.00 C ATOM 163 CG ARG A 11 -5.847 -6.467 1.766 1.00 0.00 C ATOM 164 CD ARG A 11 -5.223 -7.548 2.647 1.00 0.00 C ATOM 165 NE ARG A 11 -5.722 -8.833 2.082 1.00 0.00 N ATOM 166 CZ ARG A 11 -4.882 -9.679 1.548 1.00 0.00 C ATOM 167 NH1 ARG A 11 -3.741 -9.925 2.133 1.00 0.00 N ATOM 168 NH2 ARG A 11 -5.187 -10.284 0.430 1.00 0.00 N ATOM 0 H ARG A 11 -3.534 -4.520 0.841 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.759 -5.755 -1.448 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.516 -7.040 -0.208 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.938 -7.671 0.218 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.427 -5.492 2.014 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.920 -6.408 1.949 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.134 -7.500 2.621 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.522 -7.431 3.689 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.718 -9.052 2.112 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.505 -9.456 3.008 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.086 -10.586 1.715 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.080 -10.095 -0.025 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.532 -10.945 0.012 1.00 0.00 H new ATOM 182 N CYS A 12 -5.398 -3.246 -0.805 1.00 0.00 N ATOM 183 CA CYS A 12 -6.236 -2.010 -0.725 1.00 0.00 C ATOM 184 C CYS A 12 -7.449 -2.125 -1.652 1.00 0.00 C ATOM 185 O CYS A 12 -8.556 -2.368 -1.219 1.00 0.00 O ATOM 186 CB CYS A 12 -5.328 -0.874 -1.200 1.00 0.00 C ATOM 187 SG CYS A 12 -4.475 -0.116 0.206 1.00 0.00 S ATOM 0 H CYS A 12 -4.517 -3.141 -1.308 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.612 -1.844 0.284 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.598 -1.258 -1.912 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.919 -0.122 -1.723 1.00 0.00 H new ATOM 192 N THR A 13 -7.242 -1.942 -2.928 1.00 0.00 N ATOM 193 CA THR A 13 -8.375 -2.034 -3.894 1.00 0.00 C ATOM 194 C THR A 13 -7.897 -2.689 -5.192 1.00 0.00 C ATOM 195 O THR A 13 -6.807 -2.422 -5.659 1.00 0.00 O ATOM 196 CB THR A 13 -8.803 -0.583 -4.145 1.00 0.00 C ATOM 197 OG1 THR A 13 -8.480 0.203 -3.005 1.00 0.00 O ATOM 198 CG2 THR A 13 -10.312 -0.522 -4.395 1.00 0.00 C ATOM 0 H THR A 13 -6.335 -1.732 -3.344 1.00 0.00 H new ATOM 0 HA THR A 13 -9.200 -2.637 -3.515 1.00 0.00 H new ATOM 0 HB THR A 13 -8.280 -0.197 -5.020 1.00 0.00 H new ATOM 0 HG1 THR A 13 -8.750 1.132 -3.161 1.00 0.00 H new ATOM 0 HG21 THR A 13 -10.610 0.511 -4.573 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.561 -1.126 -5.267 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.841 -0.907 -3.523 1.00 0.00 H new HETATM 206 N NH2 A 14 -8.670 -3.549 -5.796 1.00 0.00 N TER 209 NH2 A 14