USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=4 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= -0.211 F(o=-1.3,f=-0.21) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HE2:sc= -0.122 K(o=-0.12,f=-1.5) USER MOD Single : A 13 SER OG : rot 180:sc= 0.041 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 5.977 -0.535 2.538 1.00 0.00 N ATOM 40 CA ASN A 5 6.178 -1.973 2.444 1.00 0.00 C ATOM 41 C ASN A 5 5.071 -2.609 1.622 1.00 0.00 C ATOM 42 O ASN A 5 3.892 -2.427 1.917 1.00 0.00 O ATOM 43 CB ASN A 5 6.223 -2.602 3.839 1.00 0.00 C ATOM 44 CG ASN A 5 7.560 -2.407 4.521 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.567 -2.970 4.104 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.582 -1.600 5.572 1.00 0.00 N ATOM 0 HA ASN A 5 7.132 -2.154 1.949 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.437 -2.166 4.456 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.011 -3.668 3.760 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.458 -1.428 6.065 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.723 -1.150 5.888 1.00 0.00 H new ATOM 53 N PRO A 6 5.434 -3.363 0.575 1.00 0.00 N ATOM 54 CA PRO A 6 4.464 -4.024 -0.302 1.00 0.00 C ATOM 55 C PRO A 6 3.508 -4.935 0.463 1.00 0.00 C ATOM 56 O PRO A 6 2.299 -4.905 0.242 1.00 0.00 O ATOM 57 CB PRO A 6 5.337 -4.848 -1.253 1.00 0.00 C ATOM 58 CG PRO A 6 6.666 -4.175 -1.232 1.00 0.00 C ATOM 59 CD PRO A 6 6.823 -3.619 0.155 1.00 0.00 C ATOM 0 HA PRO A 6 3.824 -3.301 -0.808 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.413 -5.884 -0.922 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.918 -4.865 -2.259 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.465 -4.880 -1.463 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.714 -3.382 -1.979 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.320 -4.327 0.818 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.419 -2.706 0.158 1.00 0.00 H new ATOM 67 N VAL A 7 4.057 -5.736 1.370 1.00 0.00 N ATOM 68 CA VAL A 7 3.257 -6.657 2.171 1.00 0.00 C ATOM 69 C VAL A 7 2.285 -5.897 3.067 1.00 0.00 C ATOM 70 O VAL A 7 1.098 -6.211 3.122 1.00 0.00 O ATOM 71 CB VAL A 7 4.151 -7.562 3.046 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.308 -8.529 3.866 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.152 -8.317 2.185 1.00 0.00 C ATOM 0 H VAL A 7 5.057 -5.766 1.570 1.00 0.00 H new ATOM 0 HA VAL A 7 2.695 -7.281 1.476 1.00 0.00 H new ATOM 0 HB VAL A 7 4.704 -6.927 3.738 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.961 -9.155 4.474 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.637 -7.966 4.515 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.722 -9.158 3.197 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.773 -8.949 2.819 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.618 -8.938 1.465 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.783 -7.606 1.652 1.00 0.00 H new ATOM 83 N CYS A 8 2.800 -4.893 3.761 1.00 0.00 N ATOM 84 CA CYS A 8 1.980 -4.086 4.656 1.00 0.00 C ATOM 85 C CYS A 8 0.925 -3.329 3.858 1.00 0.00 C ATOM 86 O CYS A 8 -0.214 -3.194 4.295 1.00 0.00 O ATOM 87 CB CYS A 8 2.848 -3.103 5.438 1.00 0.00 C ATOM 88 SG CYS A 8 2.143 -2.574 7.037 1.00 0.00 S ATOM 0 H CYS A 8 3.781 -4.617 3.723 1.00 0.00 H new ATOM 0 HA CYS A 8 1.483 -4.750 5.364 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.821 -3.561 5.618 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.020 -2.221 4.822 1.00 0.00 H new ATOM 0 HG CYS A 8 2.958 -1.744 7.618 1.00 0.00 H new ATOM 93 N HIS A 9 1.319 -2.842 2.686 1.00 0.00 N ATOM 94 CA HIS A 9 0.418 -2.097 1.811 1.00 0.00 C ATOM 95 C HIS A 9 -0.740 -2.975 1.359 1.00 0.00 C ATOM 96 O HIS A 9 -1.872 -2.515 1.260 1.00 0.00 O ATOM 97 CB HIS A 9 1.164 -1.581 0.582 1.00 0.00 C ATOM 98 CG HIS A 9 0.449 -0.469 -0.134 1.00 0.00 C ATOM 99 ND1 HIS A 9 -0.839 -0.584 -0.615 1.00 0.00 N ATOM 100 CD2 HIS A 9 0.850 0.786 -0.446 1.00 0.00 C ATOM 101 CE1 HIS A 9 -1.196 0.547 -1.190 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.192 1.399 -1.102 1.00 0.00 N ATOM 0 H HIS A 9 2.264 -2.951 2.317 1.00 0.00 H new ATOM 0 HA HIS A 9 0.029 -1.251 2.378 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.150 -1.231 0.887 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.320 -2.407 -0.112 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.424 -1.416 -0.538 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.811 1.225 -0.221 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.151 0.744 -1.655 1.00 0.00 H new ATOM 111 N LEU A 10 -0.440 -4.233 1.067 1.00 0.00 N ATOM 112 CA LEU A 10 -1.459 -5.176 0.619 1.00 0.00 C ATOM 113 C LEU A 10 -2.464 -5.438 1.733 1.00 0.00 C ATOM 114 O LEU A 10 -3.674 -5.338 1.526 1.00 0.00 O ATOM 115 CB LEU A 10 -0.822 -6.493 0.166 1.00 0.00 C ATOM 116 CG LEU A 10 0.041 -6.403 -1.094 1.00 0.00 C ATOM 117 CD1 LEU A 10 0.662 -7.753 -1.413 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.785 -5.906 -2.272 1.00 0.00 C ATOM 0 H LEU A 10 0.499 -4.625 1.132 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.979 -4.735 -0.231 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.208 -6.879 0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.615 -7.220 -0.008 1.00 0.00 H new ATOM 0 HG LEU A 10 0.844 -5.689 -0.910 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.272 -7.669 -2.312 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.287 -8.072 -0.579 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.127 -8.487 -1.577 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.155 -5.848 -3.160 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.608 -6.596 -2.456 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.184 -4.917 -2.045 1.00 0.00 H new ATOM 130 N GLU A 11 -1.947 -5.758 2.915 1.00 0.00 N ATOM 131 CA GLU A 11 -2.784 -6.023 4.080 1.00 0.00 C ATOM 132 C GLU A 11 -3.558 -4.766 4.466 1.00 0.00 C ATOM 133 O GLU A 11 -4.772 -4.787 4.656 1.00 0.00 O ATOM 134 CB GLU A 11 -1.907 -6.482 5.251 1.00 0.00 C ATOM 135 CG GLU A 11 -2.682 -6.819 6.516 1.00 0.00 C ATOM 136 CD GLU A 11 -3.453 -8.120 6.407 1.00 0.00 C ATOM 137 OE1 GLU A 11 -4.303 -8.235 5.501 1.00 0.00 O ATOM 138 OE2 GLU A 11 -3.206 -9.021 7.233 1.00 0.00 O ATOM 0 H GLU A 11 -0.946 -5.840 3.092 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.497 -6.811 3.837 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.338 -7.359 4.942 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.185 -5.698 5.479 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.989 -6.883 7.355 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.376 -6.009 6.737 1.00 0.00 H new ATOM 145 N HIS A 12 -2.840 -3.659 4.561 1.00 0.00 N ATOM 146 CA HIS A 12 -3.441 -2.379 4.907 1.00 0.00 C ATOM 147 C HIS A 12 -3.829 -1.644 3.631 1.00 0.00 C ATOM 148 O HIS A 12 -3.509 -0.466 3.456 1.00 0.00 O ATOM 149 CB HIS A 12 -2.480 -1.512 5.738 1.00 0.00 C ATOM 150 CG HIS A 12 -1.962 -2.162 6.992 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.723 -3.462 7.293 1.00 0.00 N flip ATOM 152 CD2 HIS A 12 -1.589 -1.444 8.110 1.00 0.00 C flip ATOM 153 CE1 HIS A 12 -1.223 -3.503 8.569 1.00 0.00 C flip ATOM 154 NE2 HIS A 12 -1.151 -2.274 9.041 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.833 -3.620 4.402 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.327 -2.568 5.513 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.631 -1.235 5.113 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.991 -0.588 6.010 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.646 -0.370 8.209 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.935 -4.397 9.101 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.815 -2.009 9.967 1.00 0.00 H new ATOM 163 N SER A 13 -4.497 -2.359 2.739 1.00 0.00 N ATOM 164 CA SER A 13 -4.920 -1.817 1.456 1.00 0.00 C ATOM 165 C SER A 13 -5.829 -0.601 1.614 1.00 0.00 C ATOM 166 O SER A 13 -5.634 0.417 0.949 1.00 0.00 O ATOM 167 CB SER A 13 -5.623 -2.912 0.656 1.00 0.00 C ATOM 168 OG SER A 13 -6.394 -3.741 1.510 1.00 0.00 O ATOM 0 H SER A 13 -4.762 -3.333 2.884 1.00 0.00 H new ATOM 0 HA SER A 13 -4.033 -1.478 0.921 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.267 -2.461 -0.099 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.884 -3.514 0.127 1.00 0.00 H new ATOM 0 HG SER A 13 -6.838 -4.435 0.979 1.00 0.00 H new