USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 Set 1.1: A 9 HIS : no HD1:sc= -2.8 K(o=-2.7,f=-4.5) USER MOD Set 1.2: A 13 SER OG : rot -51:sc= 0.0993 USER MOD Single : A 1 GLY N :NH3+ -166:sc= -0.0182 (180deg=-0.0233) USER MOD Single : A 4 SER OG : rot -48:sc= 0.103 USER MOD Single : A 5 ASN : amide:sc= -0.641 X(o=-0.64,f=-0.92) USER MOD Single : A 12 HIS : no HD1:sc= -5.66! C(o=-5.7!,f=-10!) USER MOD Single : A 14 ASN : amide:sc= -0.0509 K(o=-0.051,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.107 6.312 1.890 1.00 0.00 N ATOM 2 CA GLY A 1 -5.257 5.878 0.757 1.00 0.00 C ATOM 3 C GLY A 1 -4.620 4.563 1.055 1.00 0.00 C ATOM 4 O GLY A 1 -5.029 3.868 1.962 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.721 7.093 1.584 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.694 5.515 2.209 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.503 6.633 2.674 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.859 5.800 -0.148 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.488 6.626 0.565 1.00 0.00 H new ATOM 10 N CYS A 2 -3.619 4.238 0.274 1.00 0.00 N ATOM 11 CA CYS A 2 -2.864 2.955 0.431 1.00 0.00 C ATOM 12 C CYS A 2 -2.371 2.734 1.860 1.00 0.00 C ATOM 13 O CYS A 2 -2.338 1.643 2.395 1.00 0.00 O ATOM 14 CB CYS A 2 -1.675 2.977 -0.496 1.00 0.00 C ATOM 15 SG CYS A 2 -0.833 1.399 -0.772 1.00 0.00 S ATOM 0 H CYS A 2 -3.284 4.827 -0.489 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.545 2.139 0.189 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.003 3.361 -1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.948 3.686 -0.101 1.00 0.00 H new ATOM 20 N CYS A 3 -1.979 3.825 2.436 1.00 0.00 N ATOM 21 CA CYS A 3 -1.477 3.787 3.822 1.00 0.00 C ATOM 22 C CYS A 3 -2.598 3.619 4.832 1.00 0.00 C ATOM 23 O CYS A 3 -2.392 3.063 5.893 1.00 0.00 O ATOM 24 CB CYS A 3 -0.691 5.098 4.095 1.00 0.00 C ATOM 25 SG CYS A 3 -0.971 6.069 5.604 1.00 0.00 S ATOM 0 H CYS A 3 -1.985 4.748 2.001 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.824 2.921 3.935 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.369 4.844 4.073 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.877 5.762 3.251 1.00 0.00 H new ATOM 30 N SER A 4 -3.764 4.073 4.463 1.00 0.00 N ATOM 31 CA SER A 4 -4.925 3.984 5.368 1.00 0.00 C ATOM 32 C SER A 4 -5.749 2.751 5.013 1.00 0.00 C ATOM 33 O SER A 4 -6.745 2.436 5.636 1.00 0.00 O ATOM 34 CB SER A 4 -5.762 5.266 5.217 1.00 0.00 C ATOM 35 OG SER A 4 -6.547 5.307 6.400 1.00 0.00 O ATOM 0 H SER A 4 -3.956 4.506 3.560 1.00 0.00 H new ATOM 0 HA SER A 4 -4.599 3.891 6.404 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.128 6.148 5.128 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.387 5.232 4.325 1.00 0.00 H new ATOM 0 HG SER A 4 -6.963 4.432 6.547 1.00 0.00 H new ATOM 41 N ASN A 5 -5.265 2.101 3.992 1.00 0.00 N ATOM 42 CA ASN A 5 -5.885 0.863 3.456 1.00 0.00 C ATOM 43 C ASN A 5 -5.432 -0.262 4.372 1.00 0.00 C ATOM 44 O ASN A 5 -4.604 -0.041 5.224 1.00 0.00 O ATOM 45 CB ASN A 5 -5.374 0.689 2.050 1.00 0.00 C ATOM 46 CG ASN A 5 -6.253 1.334 0.983 1.00 0.00 C ATOM 47 OD1 ASN A 5 -7.047 2.221 1.225 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.119 0.885 -0.233 1.00 0.00 N ATOM 0 H ASN A 5 -4.428 2.394 3.488 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.974 0.886 3.425 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.372 1.112 1.984 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.285 -0.376 1.837 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.682 1.278 -0.987 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.451 0.140 -0.431 1.00 0.00 H new ATOM 55 N PRO A 6 -5.989 -1.430 4.223 1.00 0.00 N ATOM 56 CA PRO A 6 -5.565 -2.599 4.989 1.00 0.00 C ATOM 57 C PRO A 6 -4.436 -3.339 4.328 1.00 0.00 C ATOM 58 O PRO A 6 -3.355 -3.449 4.863 1.00 0.00 O ATOM 59 CB PRO A 6 -6.751 -3.459 5.126 1.00 0.00 C ATOM 60 CG PRO A 6 -7.596 -3.073 3.945 1.00 0.00 C ATOM 61 CD PRO A 6 -7.107 -1.742 3.343 1.00 0.00 C ATOM 0 HA PRO A 6 -5.180 -2.291 5.961 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.486 -4.516 5.103 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.270 -3.281 6.068 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.555 -3.857 3.189 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.638 -2.979 4.251 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.796 -1.850 2.304 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.878 -0.971 3.367 1.00 0.00 H new ATOM 69 N VAL A 7 -4.779 -3.807 3.163 1.00 0.00 N ATOM 70 CA VAL A 7 -3.839 -4.583 2.323 1.00 0.00 C ATOM 71 C VAL A 7 -2.703 -3.749 1.810 1.00 0.00 C ATOM 72 O VAL A 7 -1.559 -4.157 1.804 1.00 0.00 O ATOM 73 CB VAL A 7 -4.582 -5.170 1.123 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.639 -6.050 0.263 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.696 -6.011 1.671 1.00 0.00 C ATOM 0 H VAL A 7 -5.702 -3.677 2.749 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.428 -5.370 2.955 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.959 -4.371 0.484 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.192 -6.456 -0.584 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.809 -5.445 -0.102 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.252 -6.869 0.869 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.257 -6.453 0.848 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.281 -6.803 2.294 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.361 -5.389 2.270 1.00 0.00 H new ATOM 85 N CYS A 8 -3.092 -2.584 1.395 1.00 0.00 N ATOM 86 CA CYS A 8 -2.110 -1.630 0.849 1.00 0.00 C ATOM 87 C CYS A 8 -1.262 -1.102 2.000 1.00 0.00 C ATOM 88 O CYS A 8 -0.176 -0.607 1.774 1.00 0.00 O ATOM 89 CB CYS A 8 -2.916 -0.566 0.165 1.00 0.00 C ATOM 90 SG CYS A 8 -2.286 0.138 -1.380 1.00 0.00 S ATOM 0 H CYS A 8 -4.056 -2.252 1.412 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.416 -2.068 0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.905 -0.978 -0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.051 0.253 0.872 1.00 0.00 H new ATOM 95 N HIS A 9 -1.785 -1.220 3.200 1.00 0.00 N ATOM 96 CA HIS A 9 -1.012 -0.735 4.387 1.00 0.00 C ATOM 97 C HIS A 9 -0.162 -1.894 4.894 1.00 0.00 C ATOM 98 O HIS A 9 0.865 -1.702 5.510 1.00 0.00 O ATOM 99 CB HIS A 9 -1.983 -0.318 5.428 1.00 0.00 C ATOM 100 CG HIS A 9 -1.339 -0.011 6.787 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.119 0.366 6.983 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.883 -0.072 8.057 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.089 0.530 8.251 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.982 0.269 8.957 1.00 0.00 N ATOM 0 H HIS A 9 -2.699 -1.624 3.406 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.369 0.108 4.134 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.516 0.567 5.081 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.724 -1.107 5.557 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.900 -0.358 8.280 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.032 0.844 8.674 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.094 0.318 9.970 1.00 0.00 H new ATOM 112 N LEU A 10 -0.638 -3.074 4.604 1.00 0.00 N ATOM 113 CA LEU A 10 0.028 -4.324 5.000 1.00 0.00 C ATOM 114 C LEU A 10 1.336 -4.286 4.231 1.00 0.00 C ATOM 115 O LEU A 10 2.412 -4.419 4.779 1.00 0.00 O ATOM 116 CB LEU A 10 -0.898 -5.436 4.569 1.00 0.00 C ATOM 117 CG LEU A 10 -0.961 -6.540 5.612 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.444 -7.127 5.858 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.592 -5.995 6.922 1.00 0.00 C ATOM 0 H LEU A 10 -1.504 -3.216 4.083 1.00 0.00 H new ATOM 0 HA LEU A 10 0.232 -4.463 6.062 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.897 -5.035 4.401 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.556 -5.849 3.620 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.594 -7.348 5.245 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.382 -7.916 6.607 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.834 -7.540 4.928 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.110 -6.341 6.213 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.634 -6.792 7.665 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.985 -5.174 7.304 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.601 -5.636 6.718 1.00 0.00 H new ATOM 131 N GLU A 11 1.150 -4.096 2.951 1.00 0.00 N ATOM 132 CA GLU A 11 2.284 -4.015 2.018 1.00 0.00 C ATOM 133 C GLU A 11 3.114 -2.755 2.342 1.00 0.00 C ATOM 134 O GLU A 11 4.323 -2.821 2.452 1.00 0.00 O ATOM 135 CB GLU A 11 1.720 -3.954 0.597 1.00 0.00 C ATOM 136 CG GLU A 11 0.992 -5.269 0.257 1.00 0.00 C ATOM 137 CD GLU A 11 0.192 -5.069 -1.042 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.850 -4.438 -0.947 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.663 -5.556 -2.056 1.00 0.00 O ATOM 0 H GLU A 11 0.234 -3.993 2.515 1.00 0.00 H new ATOM 0 HA GLU A 11 2.936 -4.883 2.109 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.031 -3.114 0.507 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.527 -3.782 -0.115 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.712 -6.079 0.137 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.325 -5.553 1.071 1.00 0.00 H new ATOM 146 N HIS A 12 2.421 -1.648 2.483 1.00 0.00 N ATOM 147 CA HIS A 12 3.055 -0.339 2.791 1.00 0.00 C ATOM 148 C HIS A 12 2.811 0.130 4.240 1.00 0.00 C ATOM 149 O HIS A 12 2.165 1.124 4.512 1.00 0.00 O ATOM 150 CB HIS A 12 2.511 0.694 1.781 1.00 0.00 C ATOM 151 CG HIS A 12 2.313 0.216 0.331 1.00 0.00 C ATOM 152 ND1 HIS A 12 2.281 -1.002 -0.092 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.129 0.967 -0.819 1.00 0.00 C ATOM 154 CE1 HIS A 12 2.096 -1.027 -1.372 1.00 0.00 C ATOM 155 NE2 HIS A 12 1.995 0.180 -1.868 1.00 0.00 N ATOM 0 H HIS A 12 1.406 -1.605 2.392 1.00 0.00 H new ATOM 0 HA HIS A 12 4.136 -0.446 2.701 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.553 1.058 2.152 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.192 1.545 1.767 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.100 2.046 -0.851 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.033 -1.932 -1.959 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.847 0.449 -2.841 1.00 0.00 H new ATOM 163 N SER A 13 3.359 -0.650 5.134 1.00 0.00 N ATOM 164 CA SER A 13 3.276 -0.410 6.600 1.00 0.00 C ATOM 165 C SER A 13 4.521 0.409 6.968 1.00 0.00 C ATOM 166 O SER A 13 4.912 0.513 8.114 1.00 0.00 O ATOM 167 CB SER A 13 3.275 -1.760 7.334 1.00 0.00 C ATOM 168 OG SER A 13 2.763 -1.449 8.622 1.00 0.00 O ATOM 0 H SER A 13 3.888 -1.487 4.889 1.00 0.00 H new ATOM 0 HA SER A 13 2.367 0.121 6.881 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.651 -2.492 6.822 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.278 -2.183 7.394 1.00 0.00 H new ATOM 0 HG SER A 13 3.261 -0.693 8.998 1.00 0.00 H new ATOM 174 N ASN A 14 5.091 0.961 5.934 1.00 0.00 N ATOM 175 CA ASN A 14 6.315 1.781 6.005 1.00 0.00 C ATOM 176 C ASN A 14 5.840 3.203 6.162 1.00 0.00 C ATOM 177 O ASN A 14 6.040 3.871 7.157 1.00 0.00 O ATOM 178 CB ASN A 14 7.040 1.446 4.699 1.00 0.00 C ATOM 179 CG ASN A 14 8.129 2.479 4.388 1.00 0.00 C ATOM 180 OD1 ASN A 14 7.901 3.447 3.691 1.00 0.00 O ATOM 181 ND2 ASN A 14 9.323 2.308 4.885 1.00 0.00 N ATOM 0 H ASN A 14 4.726 0.864 4.987 1.00 0.00 H new ATOM 0 HA ASN A 14 7.008 1.607 6.828 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.486 0.454 4.772 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.322 1.413 3.880 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.059 2.986 4.688 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.520 1.497 5.471 1.00 0.00 H new ATOM 188 N LEU A 15 5.204 3.570 5.085 1.00 0.00 N ATOM 189 CA LEU A 15 4.603 4.905 4.912 1.00 0.00 C ATOM 190 C LEU A 15 3.682 5.181 6.089 1.00 0.00 C ATOM 191 O LEU A 15 3.795 6.189 6.759 1.00 0.00 O ATOM 192 CB LEU A 15 3.778 4.959 3.604 1.00 0.00 C ATOM 193 CG LEU A 15 3.519 3.634 2.935 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.205 3.747 2.095 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.746 3.237 2.045 1.00 0.00 C ATOM 0 H LEU A 15 5.075 2.957 4.280 1.00 0.00 H new ATOM 0 HA LEU A 15 5.396 5.652 4.862 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.818 5.428 3.821 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.296 5.606 2.897 1.00 0.00 H new ATOM 0 HG LEU A 15 3.390 2.848 3.679 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.004 2.795 1.604 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.373 3.999 2.753 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.321 4.526 1.342 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.552 2.278 1.564 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.904 4.000 1.282 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.637 3.157 2.668 1.00 0.00 H new ATOM 207 N CYS A 16 2.794 4.240 6.284 1.00 0.00 N ATOM 208 CA CYS A 16 1.813 4.322 7.369 1.00 0.00 C ATOM 209 C CYS A 16 2.275 3.528 8.592 1.00 0.00 C ATOM 210 O CYS A 16 1.991 3.863 9.725 1.00 0.00 O ATOM 211 CB CYS A 16 0.522 3.795 6.809 1.00 0.00 C ATOM 212 SG CYS A 16 -0.958 4.771 7.153 1.00 0.00 S ATOM 0 H CYS A 16 2.719 3.400 5.711 1.00 0.00 H new ATOM 0 HA CYS A 16 1.688 5.348 7.717 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.629 3.706 5.728 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.366 2.789 7.198 1.00 0.00 H new