USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 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= 0.0956 USER MOD Single : A 1 GLY N :NH3+ -178:sc= -0.0306 (180deg=-0.0377) USER MOD Single : A 4 SER OG : rot -38:sc= 0.146 USER MOD Single : A 5 ASN : amide:sc= -0.6 X(o=-0.6,f=-0.9) USER MOD Single : A 12 HIS : no HD1:sc= -5.63! C(o=-5.6!,f=-10!) USER MOD Single : A 14 ASN :FLIP amide:sc= 0 F(o=-2.4!,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.100 6.321 1.890 1.00 0.00 N ATOM 2 CA GLY A 1 -5.256 5.881 0.756 1.00 0.00 C ATOM 3 C GLY A 1 -4.621 4.564 1.054 1.00 0.00 C ATOM 4 O GLY A 1 -5.030 3.871 1.962 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.560 7.222 1.651 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.826 5.602 2.082 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.507 6.448 2.735 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.862 5.803 -0.147 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.485 6.626 0.559 1.00 0.00 H new ATOM 10 N CYS A 2 -3.620 4.238 0.274 1.00 0.00 N ATOM 11 CA CYS A 2 -2.867 2.955 0.429 1.00 0.00 C ATOM 12 C CYS A 2 -2.373 2.733 1.858 1.00 0.00 C ATOM 13 O CYS A 2 -2.341 1.642 2.392 1.00 0.00 O ATOM 14 CB CYS A 2 -1.678 2.976 -0.499 1.00 0.00 C ATOM 15 SG CYS A 2 -0.836 1.399 -0.775 1.00 0.00 S ATOM 0 H CYS A 2 -3.284 4.827 -0.488 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.549 2.140 0.186 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.007 3.360 -1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.951 3.686 -0.105 1.00 0.00 H new ATOM 20 N CYS A 3 -1.979 3.824 2.435 1.00 0.00 N ATOM 21 CA CYS A 3 -1.477 3.786 3.820 1.00 0.00 C ATOM 22 C CYS A 3 -2.598 3.618 4.830 1.00 0.00 C ATOM 23 O CYS A 3 -2.392 3.060 5.891 1.00 0.00 O ATOM 24 CB CYS A 3 -0.691 5.097 4.093 1.00 0.00 C ATOM 25 SG CYS A 3 -0.972 6.068 5.602 1.00 0.00 S ATOM 0 H CYS A 3 -1.984 4.747 2.000 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.824 2.920 3.933 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.369 4.843 4.071 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.877 5.761 3.249 1.00 0.00 H new ATOM 30 N SER A 4 -3.764 4.072 4.460 1.00 0.00 N ATOM 31 CA SER A 4 -4.925 3.982 5.366 1.00 0.00 C ATOM 32 C SER A 4 -5.749 2.749 5.012 1.00 0.00 C ATOM 33 O SER A 4 -6.744 2.435 5.637 1.00 0.00 O ATOM 34 CB SER A 4 -5.761 5.263 5.216 1.00 0.00 C ATOM 35 OG SER A 4 -6.565 5.290 6.386 1.00 0.00 O ATOM 0 H SER A 4 -3.956 4.505 3.557 1.00 0.00 H new ATOM 0 HA SER A 4 -4.599 3.888 6.402 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.127 6.147 5.147 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.371 5.237 4.313 1.00 0.00 H new ATOM 0 HG SER A 4 -6.846 4.378 6.611 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 -5.886 0.861 3.458 1.00 0.00 C ATOM 43 C ASN A 5 -5.433 -0.265 4.374 1.00 0.00 C ATOM 44 O ASN A 5 -4.604 -0.043 5.227 1.00 0.00 O ATOM 45 CB ASN A 5 -5.376 0.686 2.051 1.00 0.00 C ATOM 46 CG ASN A 5 -6.257 1.330 0.985 1.00 0.00 C ATOM 47 OD1 ASN A 5 -7.048 2.221 1.228 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.130 0.878 -0.230 1.00 0.00 N ATOM 0 H ASN A 5 -4.428 2.391 3.487 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.975 0.884 3.429 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.374 1.110 1.984 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.286 -0.379 1.838 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.695 1.272 -0.982 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.465 0.131 -0.429 1.00 0.00 H new ATOM 55 N PRO A 6 -5.990 -1.431 4.226 1.00 0.00 N ATOM 56 CA PRO A 6 -5.566 -2.602 4.990 1.00 0.00 C ATOM 57 C PRO A 6 -4.437 -3.341 4.329 1.00 0.00 C ATOM 58 O PRO A 6 -3.355 -3.450 4.864 1.00 0.00 O ATOM 59 CB PRO A 6 -6.751 -3.461 5.128 1.00 0.00 C ATOM 60 CG PRO A 6 -7.597 -3.075 3.949 1.00 0.00 C ATOM 61 CD PRO A 6 -7.109 -1.745 3.346 1.00 0.00 C ATOM 0 HA PRO A 6 -5.180 -2.295 5.962 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.486 -4.518 5.104 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.269 -3.283 6.070 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.557 -3.860 3.193 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.638 -2.981 4.257 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.798 -1.853 2.307 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.880 -0.975 3.369 1.00 0.00 H new ATOM 69 N VAL A 7 -4.780 -3.810 3.165 1.00 0.00 N ATOM 70 CA VAL A 7 -3.840 -4.585 2.324 1.00 0.00 C ATOM 71 C VAL A 7 -2.703 -3.751 1.812 1.00 0.00 C ATOM 72 O VAL A 7 -1.560 -4.157 1.806 1.00 0.00 O ATOM 73 CB VAL A 7 -4.583 -5.173 1.124 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.640 -6.054 0.265 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.698 -6.013 1.674 1.00 0.00 C ATOM 0 H VAL A 7 -5.704 -3.682 2.752 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.429 -5.372 2.956 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.960 -4.376 0.483 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.193 -6.460 -0.582 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.810 -5.450 -0.100 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.254 -6.873 0.872 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.260 -6.456 0.852 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.283 -6.805 2.298 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.362 -5.389 2.273 1.00 0.00 H new ATOM 85 N CYS A 8 -3.094 -2.586 1.395 1.00 0.00 N ATOM 86 CA CYS A 8 -2.113 -1.631 0.848 1.00 0.00 C ATOM 87 C CYS A 8 -1.264 -1.103 1.999 1.00 0.00 C ATOM 88 O CYS A 8 -0.179 -0.608 1.772 1.00 0.00 O ATOM 89 CB CYS A 8 -2.919 -0.569 0.163 1.00 0.00 C ATOM 90 SG CYS A 8 -2.290 0.135 -1.383 1.00 0.00 S ATOM 0 H CYS A 8 -4.059 -2.256 1.411 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.419 -2.068 0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.907 -0.982 -0.039 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.055 0.250 0.869 1.00 0.00 H new ATOM 95 N HIS A 9 -1.786 -1.220 3.198 1.00 0.00 N ATOM 96 CA HIS A 9 -1.014 -0.734 4.386 1.00 0.00 C ATOM 97 C HIS A 9 -0.163 -1.893 4.893 1.00 0.00 C ATOM 98 O HIS A 9 0.864 -1.701 5.509 1.00 0.00 O ATOM 99 CB HIS A 9 -1.985 -0.317 5.425 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 0.361 6.982 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 0.531 8.250 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.990 0.285 8.954 1.00 0.00 N ATOM 0 H HIS A 9 -2.699 -1.625 3.404 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.371 0.109 4.134 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.519 0.567 5.076 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.725 -1.106 5.555 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 8.675 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.104 0.342 9.966 1.00 0.00 H new ATOM 112 N LEU A 10 -0.639 -3.073 4.603 1.00 0.00 N ATOM 113 CA LEU A 10 0.028 -4.323 4.999 1.00 0.00 C ATOM 114 C LEU A 10 1.336 -4.284 4.231 1.00 0.00 C ATOM 115 O LEU A 10 2.412 -4.416 4.780 1.00 0.00 O ATOM 116 CB LEU A 10 -0.897 -5.435 4.569 1.00 0.00 C ATOM 117 CG LEU A 10 -0.965 -6.538 5.614 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.440 -7.122 5.869 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.602 -5.989 6.921 1.00 0.00 C ATOM 0 H LEU A 10 -1.505 -3.215 4.083 1.00 0.00 H new ATOM 0 HA LEU A 10 0.233 -4.462 6.061 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.896 -5.033 4.397 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.553 -5.850 3.622 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.596 -7.347 5.245 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.376 -7.910 6.619 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.836 -7.535 4.941 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.102 -6.334 6.227 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.648 -6.784 7.665 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.996 -5.168 7.304 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.610 -5.630 6.712 1.00 0.00 H new ATOM 131 N GLU A 11 1.150 -4.095 2.950 1.00 0.00 N ATOM 132 CA GLU A 11 2.285 -4.014 2.019 1.00 0.00 C ATOM 133 C GLU A 11 3.115 -2.754 2.343 1.00 0.00 C ATOM 134 O GLU A 11 4.324 -2.820 2.456 1.00 0.00 O ATOM 135 CB GLU A 11 1.722 -3.954 0.597 1.00 0.00 C ATOM 136 CG GLU A 11 0.995 -5.267 0.256 1.00 0.00 C ATOM 137 CD GLU A 11 0.193 -5.066 -1.042 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.847 -4.434 -0.947 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.663 -5.554 -2.056 1.00 0.00 O ATOM 0 H GLU A 11 0.234 -3.993 2.513 1.00 0.00 H new ATOM 0 HA GLU A 11 2.938 -4.882 2.112 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.033 -3.114 0.506 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.530 -3.782 -0.114 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.715 -6.076 0.134 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.330 -5.553 1.071 1.00 0.00 H new ATOM 146 N HIS A 12 2.422 -1.646 2.481 1.00 0.00 N ATOM 147 CA HIS A 12 3.056 -0.337 2.790 1.00 0.00 C ATOM 148 C HIS A 12 2.812 0.132 4.239 1.00 0.00 C ATOM 149 O HIS A 12 2.166 1.126 4.510 1.00 0.00 O ATOM 150 CB HIS A 12 2.513 0.696 1.780 1.00 0.00 C ATOM 151 CG HIS A 12 2.313 0.218 0.330 1.00 0.00 C ATOM 152 ND1 HIS A 12 2.280 -1.000 -0.093 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.128 0.969 -0.819 1.00 0.00 C ATOM 154 CE1 HIS A 12 2.094 -1.026 -1.372 1.00 0.00 C ATOM 155 NE2 HIS A 12 1.994 0.181 -1.868 1.00 0.00 N ATOM 0 H HIS A 12 1.407 -1.602 2.387 1.00 0.00 H new ATOM 0 HA HIS A 12 4.137 -0.444 2.701 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.556 1.062 2.151 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.195 1.546 1.765 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.098 2.048 -0.851 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.029 -1.931 -1.958 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.847 0.450 -2.841 1.00 0.00 H new ATOM 163 N SER A 13 3.360 -0.648 5.133 1.00 0.00 N ATOM 164 CA SER A 13 3.278 -0.408 6.598 1.00 0.00 C ATOM 165 C SER A 13 4.522 0.410 6.967 1.00 0.00 C ATOM 166 O SER A 13 4.911 0.514 8.115 1.00 0.00 O ATOM 167 CB SER A 13 3.276 -1.759 7.332 1.00 0.00 C ATOM 168 OG SER A 13 2.761 -1.451 8.619 1.00 0.00 O ATOM 0 H SER A 13 3.888 -1.485 4.888 1.00 0.00 H new ATOM 0 HA SER A 13 2.369 0.124 6.879 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.654 -2.491 6.818 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.279 -2.181 7.394 1.00 0.00 H new ATOM 0 HG SER A 13 3.257 -0.695 8.998 1.00 0.00 H new ATOM 174 N ASN A 14 5.093 0.962 5.934 1.00 0.00 N ATOM 175 CA ASN A 14 6.318 1.781 6.008 1.00 0.00 C ATOM 176 C ASN A 14 5.843 3.203 6.163 1.00 0.00 C ATOM 177 O ASN A 14 6.044 3.872 7.158 1.00 0.00 O ATOM 178 CB ASN A 14 7.045 1.445 4.704 1.00 0.00 C ATOM 179 CG ASN A 14 8.175 2.444 4.425 1.00 0.00 C ATOM 180 OD1 ASN A 14 7.886 3.574 3.841 1.00 0.00 O flip ATOM 181 ND2 ASN A 14 9.326 2.205 4.734 1.00 0.00 N flip ATOM 0 H ASN A 14 4.729 0.866 4.986 1.00 0.00 H new ATOM 0 HA ASN A 14 7.009 1.607 6.832 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.454 0.436 4.762 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.336 1.454 3.876 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.559 1.323 5.191 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.059 2.886 4.536 1.00 0.00 H new ATOM 188 N LEU A 15 5.205 3.570 5.087 1.00 0.00 N ATOM 189 CA LEU A 15 4.605 4.904 4.914 1.00 0.00 C ATOM 190 C LEU A 15 3.684 5.180 6.091 1.00 0.00 C ATOM 191 O LEU A 15 3.797 6.187 6.763 1.00 0.00 O ATOM 192 CB LEU A 15 3.779 4.961 3.607 1.00 0.00 C ATOM 193 CG LEU A 15 3.517 3.636 2.934 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.196 3.749 2.107 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.738 3.246 2.030 1.00 0.00 C ATOM 0 H LEU A 15 5.074 2.957 4.282 1.00 0.00 H new ATOM 0 HA LEU A 15 5.399 5.649 4.863 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.820 5.431 3.826 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.297 5.609 2.900 1.00 0.00 H new ATOM 0 HG LEU A 15 3.397 2.847 3.676 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.993 2.798 1.614 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.370 3.996 2.773 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.303 4.532 1.356 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.542 2.289 1.547 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.887 4.012 1.269 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.635 3.166 2.644 1.00 0.00 H new ATOM 207 N CYS A 16 2.795 4.239 6.285 1.00 0.00 N ATOM 208 CA CYS A 16 1.812 4.321 7.370 1.00 0.00 C ATOM 209 C CYS A 16 2.275 3.527 8.592 1.00 0.00 C ATOM 210 O CYS A 16 1.992 3.863 9.725 1.00 0.00 O ATOM 211 CB CYS A 16 0.523 3.793 6.808 1.00 0.00 C ATOM 212 SG CYS A 16 -0.958 4.769 7.151 1.00 0.00 S ATOM 0 H CYS A 16 2.720 3.399 5.711 1.00 0.00 H new ATOM 0 HA CYS A 16 1.685 5.346 7.718 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.632 3.704 5.727 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.367 2.786 7.196 1.00 0.00 H new HETATM 217 N NH2 A 17 2.993 2.460 8.390 1.00 0.00 N TER 220 NH2 A 17