USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=2 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= -0.613 K(o=-0.61,f=-0.095) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 9 HIS : no HD1:sc= -0.0697 X(o=-0.07,f=0) USER MOD Single : A 13 SER OG : rot -95:sc= 0.683 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 5.876 -0.532 2.277 1.00 0.00 N ATOM 40 CA ASN A 5 6.233 -1.938 2.153 1.00 0.00 C ATOM 41 C ASN A 5 5.094 -2.697 1.489 1.00 0.00 C ATOM 42 O ASN A 5 3.947 -2.598 1.918 1.00 0.00 O ATOM 43 CB ASN A 5 6.536 -2.543 3.528 1.00 0.00 C ATOM 44 CG ASN A 5 7.838 -2.035 4.113 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.909 -2.260 3.557 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.753 -1.346 5.241 1.00 0.00 N ATOM 0 HA ASN A 5 7.129 -2.019 1.538 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.719 -2.310 4.211 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.580 -3.629 3.442 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.598 -0.980 5.680 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.843 -1.181 5.671 1.00 0.00 H new ATOM 53 N PRO A 6 5.397 -3.448 0.418 1.00 0.00 N ATOM 54 CA PRO A 6 4.397 -4.214 -0.342 1.00 0.00 C ATOM 55 C PRO A 6 3.505 -5.100 0.528 1.00 0.00 C ATOM 56 O PRO A 6 2.291 -5.142 0.336 1.00 0.00 O ATOM 57 CB PRO A 6 5.250 -5.075 -1.275 1.00 0.00 C ATOM 58 CG PRO A 6 6.504 -4.295 -1.462 1.00 0.00 C ATOM 59 CD PRO A 6 6.749 -3.585 -0.160 1.00 0.00 C ATOM 0 HA PRO A 6 3.698 -3.550 -0.850 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.453 -6.053 -0.838 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.746 -5.249 -2.226 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.338 -4.951 -1.711 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.402 -3.583 -2.281 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.408 -4.158 0.492 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.220 -2.614 -0.315 1.00 0.00 H new ATOM 67 N VAL A 7 4.110 -5.805 1.477 1.00 0.00 N ATOM 68 CA VAL A 7 3.366 -6.693 2.363 1.00 0.00 C ATOM 69 C VAL A 7 2.367 -5.912 3.209 1.00 0.00 C ATOM 70 O VAL A 7 1.193 -6.267 3.298 1.00 0.00 O ATOM 71 CB VAL A 7 4.313 -7.479 3.295 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.530 -8.435 4.185 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.357 -8.234 2.484 1.00 0.00 C ATOM 0 H VAL A 7 5.114 -5.779 1.653 1.00 0.00 H new ATOM 0 HA VAL A 7 2.827 -7.397 1.729 1.00 0.00 H new ATOM 0 HB VAL A 7 4.827 -6.764 3.937 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.220 -8.977 4.832 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.827 -7.869 4.797 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.982 -9.144 3.564 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.015 -8.782 3.158 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.860 -8.935 1.813 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.945 -7.527 1.899 1.00 0.00 H new ATOM 83 N CYS A 8 2.843 -4.840 3.821 1.00 0.00 N ATOM 84 CA CYS A 8 1.995 -4.004 4.660 1.00 0.00 C ATOM 85 C CYS A 8 0.954 -3.288 3.817 1.00 0.00 C ATOM 86 O CYS A 8 -0.191 -3.144 4.227 1.00 0.00 O ATOM 87 CB CYS A 8 2.834 -2.977 5.408 1.00 0.00 C ATOM 88 SG CYS A 8 2.021 -2.259 6.873 1.00 0.00 S ATOM 0 H CYS A 8 3.811 -4.527 3.754 1.00 0.00 H new ATOM 0 HA CYS A 8 1.491 -4.648 5.380 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.767 -3.446 5.720 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.096 -2.171 4.722 1.00 0.00 H new ATOM 0 HG CYS A 8 2.819 -1.401 7.435 1.00 0.00 H new ATOM 93 N HIS A 9 1.370 -2.831 2.644 1.00 0.00 N ATOM 94 CA HIS A 9 0.485 -2.115 1.729 1.00 0.00 C ATOM 95 C HIS A 9 -0.681 -2.997 1.310 1.00 0.00 C ATOM 96 O HIS A 9 -1.805 -2.526 1.183 1.00 0.00 O ATOM 97 CB HIS A 9 1.251 -1.656 0.489 1.00 0.00 C ATOM 98 CG HIS A 9 0.594 -0.520 -0.243 1.00 0.00 C ATOM 99 ND1 HIS A 9 1.141 0.069 -1.364 1.00 0.00 N ATOM 100 CD2 HIS A 9 -0.570 0.136 -0.009 1.00 0.00 C ATOM 101 CE1 HIS A 9 0.345 1.036 -1.785 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.699 1.097 -0.981 1.00 0.00 N ATOM 0 H HIS A 9 2.323 -2.944 2.299 1.00 0.00 H new ATOM 0 HA HIS A 9 0.098 -1.240 2.252 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.255 -1.353 0.785 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.361 -2.500 -0.192 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.266 -0.061 0.793 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.520 1.669 -2.642 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.476 1.752 -1.067 1.00 0.00 H new ATOM 111 N LEU A 10 -0.397 -4.272 1.090 1.00 0.00 N ATOM 112 CA LEU A 10 -1.423 -5.228 0.685 1.00 0.00 C ATOM 113 C LEU A 10 -2.478 -5.366 1.780 1.00 0.00 C ATOM 114 O LEU A 10 -3.676 -5.257 1.522 1.00 0.00 O ATOM 115 CB LEU A 10 -0.791 -6.590 0.383 1.00 0.00 C ATOM 116 CG LEU A 10 -1.759 -7.660 -0.129 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.368 -7.241 -1.458 1.00 0.00 C ATOM 118 CD2 LEU A 10 -1.046 -8.997 -0.265 1.00 0.00 C ATOM 0 H LEU A 10 0.537 -4.672 1.185 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.905 -4.859 -0.220 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.004 -6.451 -0.358 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.313 -6.960 1.290 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.566 -7.770 0.595 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.053 -8.015 -1.805 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.913 -6.306 -1.330 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.576 -7.102 -2.194 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.747 -9.748 -0.630 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.220 -8.899 -0.969 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.659 -9.304 0.707 1.00 0.00 H new ATOM 130 N GLU A 11 -2.013 -5.589 3.004 1.00 0.00 N ATOM 131 CA GLU A 11 -2.899 -5.728 4.154 1.00 0.00 C ATOM 132 C GLU A 11 -3.595 -4.400 4.446 1.00 0.00 C ATOM 133 O GLU A 11 -4.810 -4.329 4.623 1.00 0.00 O ATOM 134 CB GLU A 11 -2.090 -6.178 5.377 1.00 0.00 C ATOM 135 CG GLU A 11 -2.907 -6.320 6.653 1.00 0.00 C ATOM 136 CD GLU A 11 -3.877 -7.484 6.609 1.00 0.00 C ATOM 137 OE1 GLU A 11 -4.763 -7.488 5.732 1.00 0.00 O ATOM 138 OE2 GLU A 11 -3.749 -8.388 7.457 1.00 0.00 O ATOM 0 H GLU A 11 -1.021 -5.678 3.226 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.658 -6.478 3.931 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.618 -7.135 5.154 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.288 -5.460 5.551 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.231 -6.449 7.498 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.462 -5.398 6.827 1.00 0.00 H new ATOM 145 N HIS A 12 -2.809 -3.337 4.473 1.00 0.00 N ATOM 146 CA HIS A 12 -3.327 -2.001 4.728 1.00 0.00 C ATOM 147 C HIS A 12 -3.726 -1.340 3.416 1.00 0.00 C ATOM 148 O HIS A 12 -3.470 -0.155 3.200 1.00 0.00 O ATOM 149 CB HIS A 12 -2.288 -1.120 5.444 1.00 0.00 C ATOM 150 CG HIS A 12 -1.773 -1.663 6.747 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.261 -0.855 7.742 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.663 -2.933 7.208 1.00 0.00 C ATOM 153 CE1 HIS A 12 -0.864 -1.605 8.756 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.099 -2.868 8.458 1.00 0.00 N ATOM 0 H HIS A 12 -1.801 -3.373 4.320 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.198 -2.101 5.376 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.442 -0.967 4.774 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.731 -0.141 5.627 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.964 -3.830 6.688 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.422 -1.244 9.673 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.895 -3.667 9.059 1.00 0.00 H new ATOM 163 N SER A 13 -4.342 -2.115 2.541 1.00 0.00 N ATOM 164 CA SER A 13 -4.765 -1.621 1.242 1.00 0.00 C ATOM 165 C SER A 13 -5.810 -0.526 1.377 1.00 0.00 C ATOM 166 O SER A 13 -5.711 0.517 0.738 1.00 0.00 O ATOM 167 CB SER A 13 -5.308 -2.777 0.413 1.00 0.00 C ATOM 168 OG SER A 13 -6.038 -3.679 1.229 1.00 0.00 O ATOM 0 H SER A 13 -4.562 -3.097 2.708 1.00 0.00 H new ATOM 0 HA SER A 13 -3.901 -1.187 0.739 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.951 -2.393 -0.379 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.485 -3.302 -0.072 1.00 0.00 H new ATOM 0 HG SER A 13 -5.450 -4.407 1.519 1.00 0.00 H new