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 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -1.61 K(o=-1.6,f=-3.5!) USER MOD Single : A 8 CYS SG : rot 180:sc= -0.386 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.799 F(o=-2.7!,f=-0.8) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.152 F(o=-2.1!,f=-0.15) USER MOD Single : A 12 ASN : amide:sc= -0.536 K(o=-0.54,f=-1.6) USER MOD Single : A 14 HIS : no HD1:sc= -1.99! C(o=-2!,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 2.834 4.514 3.436 1.00 0.00 N ATOM 21 CA CYS A 3 2.065 3.974 2.314 1.00 0.00 C ATOM 22 C CYS A 3 2.923 3.738 1.072 1.00 0.00 C ATOM 23 O CYS A 3 2.437 3.201 0.077 1.00 0.00 O ATOM 24 CB CYS A 3 0.893 4.892 1.975 1.00 0.00 C ATOM 25 SG CYS A 3 -0.483 4.771 3.161 1.00 0.00 S ATOM 0 HA CYS A 3 1.685 3.004 2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.246 5.923 1.942 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.526 4.649 0.978 1.00 0.00 H new ATOM 30 N SER A 4 4.208 4.044 1.163 1.00 0.00 N ATOM 31 CA SER A 4 5.132 3.773 0.071 1.00 0.00 C ATOM 32 C SER A 4 5.897 2.481 0.332 1.00 0.00 C ATOM 33 O SER A 4 6.969 2.253 -0.226 1.00 0.00 O ATOM 34 CB SER A 4 6.107 4.939 -0.096 1.00 0.00 C ATOM 35 OG SER A 4 5.417 6.146 -0.398 1.00 0.00 O ATOM 0 H SER A 4 4.635 4.480 1.980 1.00 0.00 H new ATOM 0 HA SER A 4 4.560 3.659 -0.850 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.686 5.067 0.819 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.816 4.713 -0.893 1.00 0.00 H new ATOM 0 HG SER A 4 6.063 6.876 -0.498 1.00 0.00 H new ATOM 41 N HIS A 5 5.379 1.673 1.253 1.00 0.00 N ATOM 42 CA HIS A 5 6.061 0.453 1.667 1.00 0.00 C ATOM 43 C HIS A 5 5.111 -0.730 1.578 1.00 0.00 C ATOM 44 O HIS A 5 3.985 -0.661 2.074 1.00 0.00 O ATOM 45 CB HIS A 5 6.603 0.591 3.099 1.00 0.00 C ATOM 46 CG HIS A 5 7.478 1.789 3.271 1.00 0.00 C ATOM 47 ND1 HIS A 5 7.034 3.059 3.005 1.00 0.00 N ATOM 48 CD2 HIS A 5 8.786 1.909 3.597 1.00 0.00 C ATOM 49 CE1 HIS A 5 8.018 3.909 3.136 1.00 0.00 C ATOM 50 NE2 HIS A 5 9.102 3.246 3.505 1.00 0.00 N ATOM 0 H HIS A 5 4.491 1.842 1.725 1.00 0.00 H new ATOM 0 HA HIS A 5 6.904 0.284 0.997 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.767 0.654 3.795 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.166 -0.306 3.358 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.455 1.108 3.876 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.957 4.975 2.971 1.00 0.00 H new ATOM 0 HE2 HIS A 5 10.017 3.656 3.690 1.00 0.00 H new ATOM 59 N PRO A 6 5.531 -1.813 0.902 1.00 0.00 N ATOM 60 CA PRO A 6 4.686 -2.996 0.686 1.00 0.00 C ATOM 61 C PRO A 6 4.155 -3.600 1.984 1.00 0.00 C ATOM 62 O PRO A 6 2.980 -3.949 2.074 1.00 0.00 O ATOM 63 CB PRO A 6 5.624 -3.978 -0.018 1.00 0.00 C ATOM 64 CG PRO A 6 6.644 -3.120 -0.678 1.00 0.00 C ATOM 65 CD PRO A 6 6.843 -1.946 0.239 1.00 0.00 C ATOM 0 HA PRO A 6 3.791 -2.748 0.115 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.084 -4.665 0.693 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.087 -4.586 -0.746 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.577 -3.664 -0.826 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.305 -2.795 -1.662 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.642 -2.127 0.958 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.109 -1.044 -0.312 1.00 0.00 H new ATOM 73 N ALA A 7 5.016 -3.683 2.994 1.00 0.00 N ATOM 74 CA ALA A 7 4.631 -4.231 4.296 1.00 0.00 C ATOM 75 C ALA A 7 3.529 -3.398 4.945 1.00 0.00 C ATOM 76 O ALA A 7 2.551 -3.937 5.469 1.00 0.00 O ATOM 77 CB ALA A 7 5.844 -4.314 5.210 1.00 0.00 C ATOM 0 H ALA A 7 5.988 -3.378 2.938 1.00 0.00 H new ATOM 0 HA ALA A 7 4.238 -5.235 4.137 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.545 -4.723 6.175 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.596 -4.961 4.759 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.261 -3.317 5.352 1.00 0.00 H new ATOM 83 N CYS A 8 3.666 -2.079 4.866 1.00 0.00 N ATOM 84 CA CYS A 8 2.662 -1.173 5.414 1.00 0.00 C ATOM 85 C CYS A 8 1.371 -1.240 4.607 1.00 0.00 C ATOM 86 O CYS A 8 0.293 -0.947 5.118 1.00 0.00 O ATOM 87 CB CYS A 8 3.177 0.265 5.424 1.00 0.00 C ATOM 88 SG CYS A 8 4.720 0.518 6.359 1.00 0.00 S ATOM 0 H CYS A 8 4.461 -1.613 4.429 1.00 0.00 H new ATOM 0 HA CYS A 8 2.459 -1.488 6.438 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.336 0.586 4.395 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.405 0.910 5.844 1.00 0.00 H new ATOM 0 HG CYS A 8 5.064 1.770 6.298 1.00 0.00 H new ATOM 93 N ASN A 9 1.482 -1.630 3.344 1.00 0.00 N ATOM 94 CA ASN A 9 0.316 -1.753 2.477 1.00 0.00 C ATOM 95 C ASN A 9 -0.442 -3.036 2.778 1.00 0.00 C ATOM 96 O ASN A 9 -1.664 -3.078 2.668 1.00 0.00 O ATOM 97 CB ASN A 9 0.726 -1.718 1.004 1.00 0.00 C ATOM 98 CG ASN A 9 1.109 -0.330 0.527 1.00 0.00 C ATOM 99 OD1 ASN A 9 0.932 0.670 1.380 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.554 -0.153 -0.604 1.00 0.00 N flip ATOM 0 H ASN A 9 2.367 -1.867 2.896 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.339 -0.905 2.673 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.568 -2.394 0.851 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.097 -2.091 0.395 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.677 -0.946 -1.234 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.801 0.787 -0.914 1.00 0.00 H new ATOM 107 N VAL A 10 0.274 -4.060 3.225 1.00 0.00 N ATOM 108 CA VAL A 10 -0.359 -5.307 3.634 1.00 0.00 C ATOM 109 C VAL A 10 -1.177 -5.082 4.901 1.00 0.00 C ATOM 110 O VAL A 10 -2.347 -5.455 4.977 1.00 0.00 O ATOM 111 CB VAL A 10 0.686 -6.416 3.888 1.00 0.00 C ATOM 112 CG1 VAL A 10 0.017 -7.705 4.339 1.00 0.00 C ATOM 113 CG2 VAL A 10 1.517 -6.662 2.642 1.00 0.00 C ATOM 0 H VAL A 10 1.290 -4.052 3.313 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.011 -5.631 2.823 1.00 0.00 H new ATOM 0 HB VAL A 10 1.346 -6.078 4.687 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.776 -8.468 4.510 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.533 -7.526 5.263 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.673 -8.046 3.567 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.247 -7.446 2.841 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.865 -6.972 1.825 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.036 -5.745 2.364 1.00 0.00 H new ATOM 123 N ASN A 11 -0.546 -4.463 5.894 1.00 0.00 N ATOM 124 CA ASN A 11 -1.195 -4.190 7.174 1.00 0.00 C ATOM 125 C ASN A 11 -2.300 -3.149 7.019 1.00 0.00 C ATOM 126 O ASN A 11 -3.275 -3.151 7.771 1.00 0.00 O ATOM 127 CB ASN A 11 -0.173 -3.701 8.207 1.00 0.00 C ATOM 128 CG ASN A 11 0.894 -4.733 8.541 1.00 0.00 C ATOM 129 OD1 ASN A 11 0.871 -5.871 7.860 1.00 0.00 O flip ATOM 130 ND2 ASN A 11 1.742 -4.502 9.404 1.00 0.00 N flip ATOM 0 H ASN A 11 0.419 -4.139 5.837 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.638 -5.123 7.522 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.310 -2.800 7.830 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.697 -3.423 9.121 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.729 -3.615 9.908 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.458 -5.198 9.615 1.00 0.00 H new ATOM 137 N ASN A 12 -2.127 -2.249 6.058 1.00 0.00 N ATOM 138 CA ASN A 12 -3.088 -1.176 5.814 1.00 0.00 C ATOM 139 C ASN A 12 -3.544 -1.181 4.360 1.00 0.00 C ATOM 140 O ASN A 12 -3.004 -0.448 3.539 1.00 0.00 O ATOM 141 CB ASN A 12 -2.460 0.168 6.169 1.00 0.00 C ATOM 142 CG ASN A 12 -1.972 0.222 7.602 1.00 0.00 C ATOM 143 OD1 ASN A 12 -2.757 0.102 8.541 1.00 0.00 O ATOM 144 ND2 ASN A 12 -0.670 0.391 7.777 1.00 0.00 N ATOM 0 H ASN A 12 -1.324 -2.240 5.430 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.963 -1.339 6.444 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.624 0.363 5.497 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.191 0.960 6.008 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.282 0.426 8.720 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.055 0.486 6.969 1.00 0.00 H new ATOM 151 N PRO A 13 -4.465 -2.091 3.994 1.00 0.00 N ATOM 152 CA PRO A 13 -4.868 -2.286 2.598 1.00 0.00 C ATOM 153 C PRO A 13 -6.035 -1.401 2.149 1.00 0.00 C ATOM 154 O PRO A 13 -6.230 -1.187 0.953 1.00 0.00 O ATOM 155 CB PRO A 13 -5.280 -3.756 2.576 1.00 0.00 C ATOM 156 CG PRO A 13 -5.806 -4.028 3.947 1.00 0.00 C ATOM 157 CD PRO A 13 -5.074 -3.099 4.886 1.00 0.00 C ATOM 0 HA PRO A 13 -4.064 -2.018 1.913 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.040 -3.942 1.817 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.432 -4.400 2.343 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.881 -3.854 3.990 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.640 -5.069 4.225 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.755 -2.638 5.602 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.317 -3.630 5.463 1.00 0.00 H new ATOM 165 N HIS A 14 -6.877 -0.996 3.084 1.00 0.00 N ATOM 166 CA HIS A 14 -8.091 -0.262 2.736 1.00 0.00 C ATOM 167 C HIS A 14 -7.929 1.236 2.944 1.00 0.00 C ATOM 168 O HIS A 14 -8.597 2.040 2.294 1.00 0.00 O ATOM 169 CB HIS A 14 -9.281 -0.796 3.537 1.00 0.00 C ATOM 170 CG HIS A 14 -9.046 -0.886 5.014 1.00 0.00 C ATOM 171 ND1 HIS A 14 -9.019 0.215 5.841 1.00 0.00 N ATOM 172 CD2 HIS A 14 -8.800 -1.957 5.805 1.00 0.00 C ATOM 173 CE1 HIS A 14 -8.763 -0.172 7.079 1.00 0.00 C ATOM 174 NE2 HIS A 14 -8.627 -1.484 7.083 1.00 0.00 N ATOM 0 H HIS A 14 -6.748 -1.159 4.083 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.280 -0.420 1.674 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.142 -0.152 3.358 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.540 -1.786 3.162 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -8.749 -2.989 5.490 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -8.680 0.475 7.940 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -8.426 -2.056 7.903 1.00 0.00 H new ATOM 183 N ILE A 15 -7.045 1.605 3.854 1.00 0.00 N ATOM 184 CA ILE A 15 -6.785 3.003 4.153 1.00 0.00 C ATOM 185 C ILE A 15 -5.533 3.493 3.448 1.00 0.00 C ATOM 186 O ILE A 15 -5.343 4.694 3.267 1.00 0.00 O ATOM 187 CB ILE A 15 -6.566 3.213 5.662 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.696 2.089 6.226 1.00 0.00 C ATOM 189 CG2 ILE A 15 -7.884 3.290 6.404 1.00 0.00 C ATOM 190 CD1 ILE A 15 -5.000 2.449 7.509 1.00 0.00 C ATOM 0 H ILE A 15 -6.490 0.949 4.404 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.657 3.560 3.810 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.052 4.164 5.803 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.318 1.210 6.395 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.948 1.812 5.483 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.695 3.439 7.467 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.470 4.125 6.019 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.437 2.362 6.260 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.402 1.603 7.848 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.351 3.309 7.342 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.742 2.697 8.268 1.00 0.00 H new ATOM 202 N CYS A 16 -4.577 2.596 3.327 1.00 0.00 N ATOM 203 CA CYS A 16 -3.238 2.987 2.952 1.00 0.00 C ATOM 204 C CYS A 16 -2.865 2.495 1.563 1.00 0.00 C ATOM 205 O CYS A 16 -2.596 3.291 0.667 1.00 0.00 O ATOM 206 CB CYS A 16 -2.266 2.456 4.002 1.00 0.00 C ATOM 207 SG CYS A 16 -0.510 2.798 3.653 1.00 0.00 S ATOM 0 H CYS A 16 -4.703 1.596 3.482 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.186 4.075 2.913 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.522 2.891 4.968 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.402 1.378 4.092 1.00 0.00 H new ATOM 212 N GLY A 17 -2.804 1.188 1.401 1.00 0.00 N ATOM 213 CA GLY A 17 -2.414 0.625 0.123 1.00 0.00 C ATOM 214 C GLY A 17 -3.224 -0.595 -0.247 1.00 0.00 C ATOM 215 O GLY A 17 -2.764 -1.722 -0.077 1.00 0.00 O ATOM 0 H GLY A 17 -3.016 0.504 2.127 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.529 1.382 -0.653 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.357 0.359 0.155 1.00 0.00 H new