USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 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 8 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 12 HIS : no HD1:sc= -2.42 K(o=-2.4,f=-3.3!) USER MOD Single : A 5 ASN :FLIP amide:sc= -0.0409 F(o=-1.5!,f=-0.041) USER MOD Single : A 9 HIS : no HD1:sc= -0.5 K(o=-0.5,f=-1.8) USER MOD Single : A 13 SER OG : rot 99:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 6.016 -0.601 2.426 1.00 0.00 N ATOM 40 CA ASN A 5 6.270 -2.028 2.321 1.00 0.00 C ATOM 41 C ASN A 5 5.113 -2.706 1.600 1.00 0.00 C ATOM 42 O ASN A 5 3.958 -2.554 1.990 1.00 0.00 O ATOM 43 CB ASN A 5 6.469 -2.641 3.711 1.00 0.00 C ATOM 44 CG ASN A 5 7.837 -2.343 4.304 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.655 -1.581 3.589 1.00 0.00 O flip ATOM 46 ND2 ASN A 5 8.156 -2.795 5.400 1.00 0.00 N flip ATOM 0 HA ASN A 5 7.183 -2.183 1.747 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.698 -2.262 4.382 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.334 -3.721 3.648 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.501 -3.377 5.922 1.00 0.00 H new ATOM 0 HD22 ASN A 5 9.076 -2.588 5.789 1.00 0.00 H new ATOM 53 N PRO A 6 5.412 -3.450 0.523 1.00 0.00 N ATOM 54 CA PRO A 6 4.397 -4.142 -0.287 1.00 0.00 C ATOM 55 C PRO A 6 3.467 -5.033 0.535 1.00 0.00 C ATOM 56 O PRO A 6 2.256 -5.034 0.322 1.00 0.00 O ATOM 57 CB PRO A 6 5.229 -4.990 -1.251 1.00 0.00 C ATOM 58 CG PRO A 6 6.526 -4.270 -1.362 1.00 0.00 C ATOM 59 CD PRO A 6 6.771 -3.651 -0.014 1.00 0.00 C ATOM 0 HA PRO A 6 3.731 -3.431 -0.776 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.369 -6.001 -0.870 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.741 -5.080 -2.222 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.331 -4.955 -1.629 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.484 -3.508 -2.140 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.363 -4.305 0.626 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.313 -2.709 -0.097 1.00 0.00 H new ATOM 67 N VAL A 7 4.038 -5.787 1.468 1.00 0.00 N ATOM 68 CA VAL A 7 3.253 -6.683 2.311 1.00 0.00 C ATOM 69 C VAL A 7 2.258 -5.893 3.152 1.00 0.00 C ATOM 70 O VAL A 7 1.071 -6.211 3.193 1.00 0.00 O ATOM 71 CB VAL A 7 4.158 -7.518 3.245 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.330 -8.503 4.060 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.227 -8.247 2.445 1.00 0.00 C ATOM 0 H VAL A 7 5.040 -5.796 1.660 1.00 0.00 H new ATOM 0 HA VAL A 7 2.715 -7.361 1.649 1.00 0.00 H new ATOM 0 HB VAL A 7 4.654 -6.837 3.937 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.987 -9.080 4.710 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.608 -7.957 4.667 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.801 -9.178 3.387 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.854 -8.829 3.121 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.752 -8.914 1.726 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.843 -7.521 1.914 1.00 0.00 H new ATOM 83 N CYS A 8 2.754 -4.855 3.808 1.00 0.00 N ATOM 84 CA CYS A 8 1.914 -4.010 4.645 1.00 0.00 C ATOM 85 C CYS A 8 0.887 -3.279 3.797 1.00 0.00 C ATOM 86 O CYS A 8 -0.270 -3.151 4.182 1.00 0.00 O ATOM 87 CB CYS A 8 2.758 -2.996 5.404 1.00 0.00 C ATOM 88 SG CYS A 8 1.924 -2.263 6.850 1.00 0.00 S ATOM 0 H CYS A 8 3.735 -4.577 3.777 1.00 0.00 H new ATOM 0 HA CYS A 8 1.400 -4.650 5.361 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.677 -3.480 5.735 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.047 -2.197 4.721 1.00 0.00 H new ATOM 0 HG CYS A 8 2.723 -1.416 7.429 1.00 0.00 H new ATOM 93 N HIS A 9 1.324 -2.799 2.639 1.00 0.00 N ATOM 94 CA HIS A 9 0.443 -2.078 1.727 1.00 0.00 C ATOM 95 C HIS A 9 -0.710 -2.967 1.294 1.00 0.00 C ATOM 96 O HIS A 9 -1.850 -2.526 1.242 1.00 0.00 O ATOM 97 CB HIS A 9 1.201 -1.609 0.485 1.00 0.00 C ATOM 98 CG HIS A 9 0.455 -0.582 -0.322 1.00 0.00 C ATOM 99 ND1 HIS A 9 -0.822 -0.782 -0.811 1.00 0.00 N ATOM 100 CD2 HIS A 9 0.815 0.661 -0.725 1.00 0.00 C ATOM 101 CE1 HIS A 9 -1.212 0.287 -1.477 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.239 1.179 -1.441 1.00 0.00 N ATOM 0 H HIS A 9 2.284 -2.896 2.309 1.00 0.00 H new ATOM 0 HA HIS A 9 0.059 -1.208 2.259 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.161 -1.192 0.791 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.415 -2.471 -0.147 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.755 1.153 -0.522 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.165 0.412 -1.969 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.265 2.102 -1.874 1.00 0.00 H new ATOM 111 N LEU A 10 -0.394 -4.212 0.972 1.00 0.00 N ATOM 112 CA LEU A 10 -1.399 -5.173 0.531 1.00 0.00 C ATOM 113 C LEU A 10 -2.405 -5.443 1.647 1.00 0.00 C ATOM 114 O LEU A 10 -3.617 -5.410 1.429 1.00 0.00 O ATOM 115 CB LEU A 10 -0.728 -6.480 0.095 1.00 0.00 C ATOM 116 CG LEU A 10 -1.674 -7.552 -0.450 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.363 -7.068 -1.718 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.916 -8.844 -0.713 1.00 0.00 C ATOM 0 H LEU A 10 0.555 -4.584 1.007 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.931 -4.751 -0.321 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.014 -6.251 -0.670 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.189 -6.894 0.947 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.440 -7.747 0.300 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.031 -7.846 -2.089 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.939 -6.169 -1.499 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.613 -6.842 -2.476 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.603 -9.596 -1.100 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.128 -8.661 -1.444 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.473 -9.201 0.216 1.00 0.00 H new ATOM 130 N GLU A 11 -1.891 -5.701 2.841 1.00 0.00 N ATOM 131 CA GLU A 11 -2.732 -5.973 4.000 1.00 0.00 C ATOM 132 C GLU A 11 -3.537 -4.732 4.390 1.00 0.00 C ATOM 133 O GLU A 11 -4.739 -4.802 4.641 1.00 0.00 O ATOM 134 CB GLU A 11 -1.853 -6.417 5.176 1.00 0.00 C ATOM 135 CG GLU A 11 -2.629 -6.779 6.435 1.00 0.00 C ATOM 136 CD GLU A 11 -1.736 -6.866 7.658 1.00 0.00 C ATOM 137 OE1 GLU A 11 -0.775 -7.656 7.637 1.00 0.00 O ATOM 138 OE2 GLU A 11 -1.983 -6.120 8.633 1.00 0.00 O ATOM 0 H GLU A 11 -0.890 -5.728 3.034 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.432 -6.768 3.746 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.261 -7.279 4.867 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.152 -5.617 5.413 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.405 -6.034 6.607 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.132 -7.735 6.287 1.00 0.00 H new ATOM 145 N HIS A 12 -2.858 -3.596 4.445 1.00 0.00 N ATOM 146 CA HIS A 12 -3.493 -2.336 4.819 1.00 0.00 C ATOM 147 C HIS A 12 -3.880 -1.532 3.581 1.00 0.00 C ATOM 148 O HIS A 12 -3.710 -0.316 3.555 1.00 0.00 O ATOM 149 CB HIS A 12 -2.567 -1.479 5.712 1.00 0.00 C ATOM 150 CG HIS A 12 -2.005 -2.187 6.917 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.641 -1.537 8.079 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.727 -3.491 7.126 1.00 0.00 C ATOM 153 CE1 HIS A 12 -1.168 -2.421 8.944 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.213 -3.614 8.388 1.00 0.00 N ATOM 0 H HIS A 12 -1.863 -3.518 4.235 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.391 -2.587 5.383 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.738 -1.115 5.105 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.123 -0.604 6.050 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.883 -4.295 6.422 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.806 -2.201 9.938 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.914 -4.485 8.826 1.00 0.00 H new ATOM 163 N SER A 13 -4.391 -2.210 2.558 1.00 0.00 N ATOM 164 CA SER A 13 -4.787 -1.542 1.319 1.00 0.00 C ATOM 165 C SER A 13 -5.862 -0.489 1.567 1.00 0.00 C ATOM 166 O SER A 13 -5.846 0.578 0.960 1.00 0.00 O ATOM 167 CB SER A 13 -5.283 -2.561 0.290 1.00 0.00 C ATOM 168 OG SER A 13 -4.220 -3.371 -0.178 1.00 0.00 O ATOM 0 H SER A 13 -4.541 -3.219 2.560 1.00 0.00 H new ATOM 0 HA SER A 13 -3.904 -1.039 0.926 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.053 -3.189 0.738 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.744 -2.040 -0.549 1.00 0.00 H new ATOM 0 HG SER A 13 -4.228 -4.228 0.297 1.00 0.00 H new