USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 103 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 Set 1.1: A 9 HIS : no HD1:sc= -2.76 K(o=-2.7,f=-4.6) USER MOD Set 1.2: A 13 SER OG : rot -51:sc= 0.097 USER MOD Single : A 1 GLY N :NH3+ -178:sc= -0.0447 (180deg=-0.0521) USER MOD Single : A 4 SER OG : rot -45:sc= 0.152 USER MOD Single : A 5 ASN : amide:sc= -0.596 X(o=-0.6,f=-0.88) USER MOD Single : A 12 HIS : no HD1:sc= -5.69! C(o=-5.7!,f=-10!) USER MOD Single : A 14 ASN : amide:sc= -0.053 K(o=-0.053,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.082 6.329 1.887 1.00 0.00 N ATOM 2 CA GLY A 1 -5.246 5.881 0.749 1.00 0.00 C ATOM 3 C GLY A 1 -4.616 4.563 1.049 1.00 0.00 C ATOM 4 O GLY A 1 -5.028 3.871 1.958 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.540 7.232 1.647 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.810 5.614 2.086 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.484 6.457 2.728 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.858 5.802 -0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.473 6.622 0.544 1.00 0.00 H new ATOM 10 N CYS A 2 -3.616 4.233 0.270 1.00 0.00 N ATOM 11 CA CYS A 2 -2.867 2.948 0.425 1.00 0.00 C ATOM 12 C CYS A 2 -2.372 2.728 1.855 1.00 0.00 C ATOM 13 O CYS A 2 -2.340 1.638 2.390 1.00 0.00 O ATOM 14 CB CYS A 2 -1.677 2.966 -0.504 1.00 0.00 C ATOM 15 SG CYS A 2 -0.842 1.386 -0.782 1.00 0.00 S ATOM 0 H CYS A 2 -3.278 4.821 -0.492 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.551 2.134 0.183 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.004 3.353 -1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.947 3.672 -0.109 1.00 0.00 H new ATOM 20 N CYS A 3 -1.979 3.819 2.431 1.00 0.00 N ATOM 21 CA CYS A 3 -1.478 3.783 3.817 1.00 0.00 C ATOM 22 C CYS A 3 -2.599 3.617 4.827 1.00 0.00 C ATOM 23 O CYS A 3 -2.394 3.061 5.887 1.00 0.00 O ATOM 24 CB CYS A 3 -0.690 5.093 4.089 1.00 0.00 C ATOM 25 SG CYS A 3 -0.970 6.066 5.596 1.00 0.00 S ATOM 0 H CYS A 3 -1.984 4.741 1.995 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.826 2.917 3.931 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.369 4.837 4.068 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.874 5.756 3.244 1.00 0.00 H new ATOM 30 N SER A 4 -3.764 4.073 4.456 1.00 0.00 N ATOM 31 CA SER A 4 -4.925 3.986 5.361 1.00 0.00 C ATOM 32 C SER A 4 -5.750 2.752 5.011 1.00 0.00 C ATOM 33 O SER A 4 -6.744 2.438 5.636 1.00 0.00 O ATOM 34 CB SER A 4 -5.762 5.267 5.205 1.00 0.00 C ATOM 35 OG SER A 4 -6.579 5.290 6.367 1.00 0.00 O ATOM 0 H SER A 4 -3.954 4.506 3.552 1.00 0.00 H new ATOM 0 HA SER A 4 -4.598 3.895 6.397 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.129 6.152 5.145 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.363 5.243 4.296 1.00 0.00 H new ATOM 0 HG SER A 4 -6.960 4.400 6.517 1.00 0.00 H new ATOM 41 N ASN A 5 -5.265 2.099 3.992 1.00 0.00 N ATOM 42 CA ASN A 5 -5.887 0.860 3.460 1.00 0.00 C ATOM 43 C ASN A 5 -5.433 -0.264 4.378 1.00 0.00 C ATOM 44 O ASN A 5 -4.605 -0.041 5.231 1.00 0.00 O ATOM 45 CB ASN A 5 -5.377 0.683 2.053 1.00 0.00 C ATOM 46 CG ASN A 5 -6.260 1.326 0.987 1.00 0.00 C ATOM 47 OD1 ASN A 5 -7.049 2.219 1.229 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.137 0.868 -0.227 1.00 0.00 N ATOM 0 H ASN A 5 -4.427 2.389 3.488 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.976 0.883 3.431 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.375 1.107 1.985 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.287 -0.382 1.841 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.704 1.259 -0.979 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.474 0.119 -0.425 1.00 0.00 H new ATOM 55 N PRO A 6 -5.989 -1.432 4.230 1.00 0.00 N ATOM 56 CA PRO A 6 -5.565 -2.601 4.997 1.00 0.00 C ATOM 57 C PRO A 6 -4.436 -3.341 4.336 1.00 0.00 C ATOM 58 O PRO A 6 -3.353 -3.450 4.871 1.00 0.00 O ATOM 59 CB PRO A 6 -6.750 -3.461 5.136 1.00 0.00 C ATOM 60 CG PRO A 6 -7.596 -3.076 3.956 1.00 0.00 C ATOM 61 CD PRO A 6 -7.107 -1.747 3.351 1.00 0.00 C ATOM 0 HA PRO A 6 -5.180 -2.292 5.969 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.485 -4.518 5.113 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.268 -3.283 6.078 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.557 -3.862 3.202 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.637 -2.981 4.264 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.796 -1.857 2.312 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.878 -0.976 3.373 1.00 0.00 H new ATOM 69 N VAL A 7 -4.780 -3.812 3.173 1.00 0.00 N ATOM 70 CA VAL A 7 -3.840 -4.589 2.333 1.00 0.00 C ATOM 71 C VAL A 7 -2.705 -3.754 1.817 1.00 0.00 C ATOM 72 O VAL A 7 -1.562 -4.160 1.809 1.00 0.00 O ATOM 73 CB VAL A 7 -4.584 -5.180 1.136 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.642 -6.060 0.276 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.697 -6.020 1.689 1.00 0.00 C ATOM 0 H VAL A 7 -5.704 -3.685 2.760 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.427 -5.374 2.966 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.963 -4.384 0.495 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.196 -6.468 -0.569 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.814 -5.455 -0.092 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.252 -6.877 0.883 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.259 -6.465 0.868 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.281 -6.810 2.314 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.361 -5.396 2.287 1.00 0.00 H new ATOM 85 N CYS A 8 -3.098 -2.590 1.399 1.00 0.00 N ATOM 86 CA CYS A 8 -2.118 -1.636 0.849 1.00 0.00 C ATOM 87 C CYS A 8 -1.268 -1.104 1.998 1.00 0.00 C ATOM 88 O CYS A 8 -0.184 -0.609 1.770 1.00 0.00 O ATOM 89 CB CYS A 8 -2.926 -0.574 0.164 1.00 0.00 C ATOM 90 SG CYS A 8 -2.300 0.127 -1.383 1.00 0.00 S ATOM 0 H CYS A 8 -4.063 -2.260 1.417 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.425 -2.075 0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.915 -0.987 -0.036 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.060 0.246 0.869 1.00 0.00 H new ATOM 95 N HIS A 9 -1.789 -1.221 3.200 1.00 0.00 N ATOM 96 CA HIS A 9 -1.015 -0.734 4.385 1.00 0.00 C ATOM 97 C HIS A 9 -0.161 -1.890 4.892 1.00 0.00 C ATOM 98 O HIS A 9 0.866 -1.696 5.506 1.00 0.00 O ATOM 99 CB HIS A 9 -1.985 -0.317 5.426 1.00 0.00 C ATOM 100 CG HIS A 9 -1.342 -0.007 6.785 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.119 0.360 6.983 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.892 -0.053 8.054 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.086 0.530 8.250 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.989 0.284 8.955 1.00 0.00 N ATOM 0 H HIS A 9 -2.702 -1.626 3.408 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.373 0.109 4.130 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.520 0.567 5.078 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.725 -1.106 5.557 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.913 -0.326 8.275 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.030 0.838 8.674 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.102 0.340 9.967 1.00 0.00 H new ATOM 112 N LEU A 10 -0.635 -3.071 4.605 1.00 0.00 N ATOM 113 CA LEU A 10 0.035 -4.319 5.001 1.00 0.00 C ATOM 114 C LEU A 10 1.340 -4.279 4.227 1.00 0.00 C ATOM 115 O LEU A 10 2.419 -4.408 4.774 1.00 0.00 O ATOM 116 CB LEU A 10 -0.889 -5.433 4.576 1.00 0.00 C ATOM 117 CG LEU A 10 -0.952 -6.532 5.623 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.454 -7.114 5.873 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.585 -5.983 6.931 1.00 0.00 C ATOM 0 H LEU A 10 -1.502 -3.216 4.087 1.00 0.00 H new ATOM 0 HA LEU A 10 0.243 -4.455 6.062 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.889 -5.033 4.406 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.547 -5.850 3.629 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.584 -7.342 5.258 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.394 -7.900 6.625 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.846 -7.529 4.945 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.117 -6.324 6.226 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.626 -6.777 7.676 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.979 -5.160 7.311 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.594 -5.626 6.725 1.00 0.00 H new ATOM 131 N GLU A 11 1.151 -4.092 2.948 1.00 0.00 N ATOM 132 CA GLU A 11 2.282 -4.010 2.013 1.00 0.00 C ATOM 133 C GLU A 11 3.111 -2.747 2.331 1.00 0.00 C ATOM 134 O GLU A 11 4.321 -2.809 2.429 1.00 0.00 O ATOM 135 CB GLU A 11 1.712 -3.953 0.593 1.00 0.00 C ATOM 136 CG GLU A 11 0.988 -5.271 0.259 1.00 0.00 C ATOM 137 CD GLU A 11 0.183 -5.079 -1.038 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.854 -4.443 -0.945 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.648 -5.577 -2.051 1.00 0.00 O ATOM 0 H GLU A 11 0.234 -3.992 2.514 1.00 0.00 H new ATOM 0 HA GLU A 11 2.937 -4.876 2.105 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.019 -3.116 0.504 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.515 -3.779 -0.123 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.710 -6.079 0.139 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.325 -5.555 1.076 1.00 0.00 H new ATOM 146 N HIS A 12 2.415 -1.642 2.484 1.00 0.00 N ATOM 147 CA HIS A 12 3.049 -0.332 2.790 1.00 0.00 C ATOM 148 C HIS A 12 2.809 0.133 4.240 1.00 0.00 C ATOM 149 O HIS A 12 2.164 1.127 4.516 1.00 0.00 O ATOM 150 CB HIS A 12 2.500 0.701 1.784 1.00 0.00 C ATOM 151 CG HIS A 12 2.295 0.226 0.335 1.00 0.00 C ATOM 152 ND1 HIS A 12 2.244 -0.990 -0.089 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.122 0.981 -0.816 1.00 0.00 C ATOM 154 CE1 HIS A 12 2.059 -1.013 -1.368 1.00 0.00 C ATOM 155 NE2 HIS A 12 1.978 0.196 -1.864 1.00 0.00 N ATOM 0 H HIS A 12 1.399 -1.602 2.405 1.00 0.00 H new ATOM 0 HA HIS A 12 4.130 -0.436 2.695 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.543 1.064 2.160 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.180 1.553 1.768 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.107 2.060 -0.848 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.981 -1.917 -1.954 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.836 0.467 -2.837 1.00 0.00 H new ATOM 163 N SER A 13 3.359 -0.649 5.132 1.00 0.00 N ATOM 164 CA SER A 13 3.279 -0.412 6.598 1.00 0.00 C ATOM 165 C SER A 13 4.525 0.406 6.968 1.00 0.00 C ATOM 166 O SER A 13 4.916 0.508 8.114 1.00 0.00 O ATOM 167 CB SER A 13 3.280 -1.766 7.328 1.00 0.00 C ATOM 168 OG SER A 13 2.768 -1.459 8.618 1.00 0.00 O ATOM 0 H SER A 13 3.887 -1.486 4.885 1.00 0.00 H new ATOM 0 HA SER A 13 2.371 0.120 6.882 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.656 -2.497 6.814 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.283 -2.188 7.386 1.00 0.00 H new ATOM 0 HG SER A 13 3.265 -0.704 8.996 1.00 0.00 H new ATOM 174 N ASN A 14 5.093 0.961 5.935 1.00 0.00 N ATOM 175 CA ASN A 14 6.317 1.781 6.006 1.00 0.00 C ATOM 176 C ASN A 14 5.842 3.203 6.167 1.00 0.00 C ATOM 177 O ASN A 14 6.043 3.869 7.163 1.00 0.00 O ATOM 178 CB ASN A 14 7.041 1.449 4.699 1.00 0.00 C ATOM 179 CG ASN A 14 8.129 2.483 4.391 1.00 0.00 C ATOM 180 OD1 ASN A 14 7.906 3.444 3.682 1.00 0.00 O ATOM 181 ND2 ASN A 14 9.318 2.322 4.904 1.00 0.00 N ATOM 0 H ASN A 14 4.726 0.867 4.988 1.00 0.00 H new ATOM 0 HA ASN A 14 7.011 1.605 6.828 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.488 0.457 4.769 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.323 1.418 3.880 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.054 3.001 4.709 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.512 1.517 5.500 1.00 0.00 H new ATOM 188 N LEU A 15 5.205 3.572 5.091 1.00 0.00 N ATOM 189 CA LEU A 15 4.604 4.907 4.920 1.00 0.00 C ATOM 190 C LEU A 15 3.682 5.180 6.098 1.00 0.00 C ATOM 191 O LEU A 15 3.796 6.185 6.771 1.00 0.00 O ATOM 192 CB LEU A 15 3.780 4.965 3.613 1.00 0.00 C ATOM 193 CG LEU A 15 3.518 3.639 2.943 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.205 3.755 2.102 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.744 3.238 2.054 1.00 0.00 C ATOM 0 H LEU A 15 5.075 2.961 4.285 1.00 0.00 H new ATOM 0 HA LEU A 15 5.397 5.653 4.871 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.822 5.436 3.831 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.300 5.611 2.906 1.00 0.00 H new ATOM 0 HG LEU A 15 3.387 2.854 3.688 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.002 2.803 1.611 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.373 4.009 2.759 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.323 4.534 1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.547 2.280 1.574 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.905 4.000 1.291 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.634 3.155 2.678 1.00 0.00 H new ATOM 207 N CYS A 16 2.793 4.241 6.288 1.00 0.00 N ATOM 208 CA CYS A 16 1.810 4.319 7.373 1.00 0.00 C ATOM 209 C CYS A 16 2.271 3.522 8.593 1.00 0.00 C ATOM 210 O CYS A 16 1.986 3.854 9.726 1.00 0.00 O ATOM 211 CB CYS A 16 0.520 3.793 6.807 1.00 0.00 C ATOM 212 SG CYS A 16 -0.961 4.770 7.147 1.00 0.00 S ATOM 0 H CYS A 16 2.717 3.404 5.711 1.00 0.00 H new ATOM 0 HA CYS A 16 1.684 5.343 7.725 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.631 3.705 5.726 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.362 2.786 7.194 1.00 0.00 H new HETATM 217 N NH2 A 17 2.991 2.456 8.388 1.00 0.00 N TER 220 NH2 A 17