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 :FLIP no HD1:sc= -0.113 F(o=-1.5,f=-0.11) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.147 X(o=-0.15,f=0.00047) USER MOD Single : A 13 SER OG : rot 81:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 5.968 -0.515 2.534 1.00 0.00 N ATOM 40 CA ASN A 5 6.249 -1.944 2.486 1.00 0.00 C ATOM 41 C ASN A 5 5.167 -2.667 1.708 1.00 0.00 C ATOM 42 O ASN A 5 3.986 -2.515 2.000 1.00 0.00 O ATOM 43 CB ASN A 5 6.357 -2.523 3.898 1.00 0.00 C ATOM 44 CG ASN A 5 7.773 -2.476 4.434 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.640 -3.221 3.987 1.00 0.00 O ATOM 46 ND2 ASN A 5 8.021 -1.585 5.381 1.00 0.00 N ATOM 0 HA ASN A 5 7.204 -2.087 1.980 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.699 -1.968 4.567 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.008 -3.555 3.892 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.961 -1.499 5.767 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.272 -0.984 5.725 1.00 0.00 H new ATOM 53 N PRO A 6 5.552 -3.456 0.700 1.00 0.00 N ATOM 54 CA PRO A 6 4.607 -4.197 -0.142 1.00 0.00 C ATOM 55 C PRO A 6 3.659 -5.095 0.655 1.00 0.00 C ATOM 56 O PRO A 6 2.468 -5.162 0.360 1.00 0.00 O ATOM 57 CB PRO A 6 5.506 -5.045 -1.053 1.00 0.00 C ATOM 58 CG PRO A 6 6.866 -4.991 -0.438 1.00 0.00 C ATOM 59 CD PRO A 6 6.943 -3.678 0.283 1.00 0.00 C ATOM 0 HA PRO A 6 3.950 -3.515 -0.682 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.144 -6.071 -1.115 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.519 -4.650 -2.069 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.016 -5.823 0.250 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.642 -5.063 -1.200 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.619 -3.724 1.137 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.303 -2.880 -0.366 1.00 0.00 H new ATOM 67 N VAL A 7 4.191 -5.780 1.661 1.00 0.00 N ATOM 68 CA VAL A 7 3.386 -6.678 2.485 1.00 0.00 C ATOM 69 C VAL A 7 2.341 -5.908 3.284 1.00 0.00 C ATOM 70 O VAL A 7 1.156 -6.236 3.258 1.00 0.00 O ATOM 71 CB VAL A 7 4.269 -7.490 3.456 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.429 -8.471 4.264 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.365 -8.222 2.698 1.00 0.00 C ATOM 0 H VAL A 7 5.175 -5.732 1.926 1.00 0.00 H new ATOM 0 HA VAL A 7 2.881 -7.364 1.805 1.00 0.00 H new ATOM 0 HB VAL A 7 4.737 -6.793 4.151 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.074 -9.031 4.941 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.685 -7.923 4.842 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.926 -9.162 3.588 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.977 -8.789 3.400 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.915 -8.904 1.976 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.990 -7.499 2.174 1.00 0.00 H new ATOM 83 N CYS A 8 2.789 -4.879 3.988 1.00 0.00 N ATOM 84 CA CYS A 8 1.891 -4.064 4.799 1.00 0.00 C ATOM 85 C CYS A 8 0.922 -3.299 3.908 1.00 0.00 C ATOM 86 O CYS A 8 -0.240 -3.122 4.252 1.00 0.00 O ATOM 87 CB CYS A 8 2.688 -3.089 5.661 1.00 0.00 C ATOM 88 SG CYS A 8 1.832 -2.532 7.176 1.00 0.00 S ATOM 0 H CYS A 8 3.766 -4.588 4.015 1.00 0.00 H new ATOM 0 HA CYS A 8 1.322 -4.725 5.453 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.629 -3.561 5.944 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.939 -2.215 5.060 1.00 0.00 H new ATOM 0 HG CYS A 8 2.599 -1.711 7.831 1.00 0.00 H new ATOM 93 N HIS A 9 1.421 -2.843 2.766 1.00 0.00 N ATOM 94 CA HIS A 9 0.618 -2.085 1.810 1.00 0.00 C ATOM 95 C HIS A 9 -0.567 -2.907 1.318 1.00 0.00 C ATOM 96 O HIS A 9 -1.691 -2.417 1.288 1.00 0.00 O ATOM 97 CB HIS A 9 1.483 -1.662 0.619 1.00 0.00 C ATOM 98 CG HIS A 9 0.869 -0.606 -0.252 1.00 0.00 C ATOM 99 ND1 HIS A 9 1.551 -0.002 -1.286 1.00 0.00 N ATOM 100 CD2 HIS A 9 -0.370 -0.055 -0.253 1.00 0.00 C ATOM 101 CE1 HIS A 9 0.761 0.870 -1.884 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.412 0.858 -1.277 1.00 0.00 N ATOM 0 H HIS A 9 2.388 -2.986 2.476 1.00 0.00 H new ATOM 0 HA HIS A 9 0.236 -1.198 2.316 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.439 -1.296 0.993 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.694 -2.541 0.009 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.175 -0.291 0.427 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.029 1.489 -2.728 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.217 1.433 -1.528 1.00 0.00 H new ATOM 111 N LEU A 10 -0.302 -4.147 0.925 1.00 0.00 N ATOM 112 CA LEU A 10 -1.351 -5.033 0.427 1.00 0.00 C ATOM 113 C LEU A 10 -2.379 -5.318 1.516 1.00 0.00 C ATOM 114 O LEU A 10 -3.585 -5.250 1.279 1.00 0.00 O ATOM 115 CB LEU A 10 -0.753 -6.346 -0.088 1.00 0.00 C ATOM 116 CG LEU A 10 0.132 -6.218 -1.331 1.00 0.00 C ATOM 117 CD1 LEU A 10 0.691 -7.574 -1.731 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.649 -5.602 -2.482 1.00 0.00 C ATOM 0 H LEU A 10 0.629 -4.563 0.941 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.851 -4.530 -0.401 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.165 -6.797 0.712 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.568 -7.034 -0.312 1.00 0.00 H new ATOM 0 HG LEU A 10 0.967 -5.560 -1.091 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.317 -7.463 -2.616 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.288 -7.977 -0.913 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.131 -8.256 -1.951 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.004 -5.519 -3.356 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.504 -6.234 -2.721 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.000 -4.611 -2.194 1.00 0.00 H new ATOM 130 N GLU A 11 -1.891 -5.627 2.708 1.00 0.00 N ATOM 131 CA GLU A 11 -2.758 -5.917 3.841 1.00 0.00 C ATOM 132 C GLU A 11 -3.543 -4.670 4.250 1.00 0.00 C ATOM 133 O GLU A 11 -4.757 -4.709 4.438 1.00 0.00 O ATOM 134 CB GLU A 11 -1.912 -6.425 5.016 1.00 0.00 C ATOM 135 CG GLU A 11 -2.708 -6.732 6.275 1.00 0.00 C ATOM 136 CD GLU A 11 -3.743 -7.818 6.064 1.00 0.00 C ATOM 137 OE1 GLU A 11 -3.360 -8.929 5.647 1.00 0.00 O ATOM 138 OE2 GLU A 11 -4.933 -7.557 6.329 1.00 0.00 O ATOM 0 H GLU A 11 -0.894 -5.684 2.917 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.473 -6.688 3.553 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.384 -7.327 4.705 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.154 -5.678 5.253 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.024 -7.037 7.067 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.205 -5.824 6.616 1.00 0.00 H new ATOM 145 N HIS A 12 -2.839 -3.559 4.384 1.00 0.00 N ATOM 146 CA HIS A 12 -3.461 -2.301 4.778 1.00 0.00 C ATOM 147 C HIS A 12 -3.852 -1.469 3.562 1.00 0.00 C ATOM 148 O HIS A 12 -3.679 -0.248 3.561 1.00 0.00 O ATOM 149 CB HIS A 12 -2.533 -1.477 5.686 1.00 0.00 C ATOM 150 CG HIS A 12 -2.123 -2.165 6.957 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.938 -3.477 7.240 1.00 0.00 N flip ATOM 152 CD2 HIS A 12 -1.818 -1.484 8.118 1.00 0.00 C flip ATOM 153 CE1 HIS A 12 -1.536 -3.564 8.549 1.00 0.00 C flip ATOM 154 NE2 HIS A 12 -1.470 -2.347 9.055 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.833 -3.500 4.226 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.363 -2.556 5.335 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.636 -1.217 5.125 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.033 -0.542 5.940 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.858 -0.412 8.241 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -1.311 -4.478 9.078 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.196 -2.112 10.009 1.00 0.00 H new ATOM 163 N SER A 13 -4.391 -2.119 2.537 1.00 0.00 N ATOM 164 CA SER A 13 -4.816 -1.416 1.330 1.00 0.00 C ATOM 165 C SER A 13 -5.901 -0.401 1.670 1.00 0.00 C ATOM 166 O SER A 13 -5.974 0.673 1.077 1.00 0.00 O ATOM 167 CB SER A 13 -5.325 -2.403 0.278 1.00 0.00 C ATOM 168 OG SER A 13 -4.267 -3.194 -0.231 1.00 0.00 O ATOM 0 H SER A 13 -4.544 -3.127 2.516 1.00 0.00 H new ATOM 0 HA SER A 13 -3.956 -0.890 0.917 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.086 -3.047 0.717 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.801 -1.858 -0.537 1.00 0.00 H new ATOM 0 HG SER A 13 -4.080 -3.929 0.390 1.00 0.00 H new