USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc= -0.0064 K(o=-0.0064,f=-1.2) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLU A 5 1.875 -14.357 -15.483 1.00 0.00 N ATOM 60 CA GLU A 5 2.920 -13.423 -14.975 1.00 0.00 C ATOM 61 C GLU A 5 3.063 -12.241 -15.937 1.00 0.00 C ATOM 62 O GLU A 5 2.658 -11.136 -15.638 1.00 0.00 O ATOM 63 CB GLU A 5 4.257 -14.162 -14.872 1.00 0.00 C ATOM 64 CG GLU A 5 5.104 -13.538 -13.762 1.00 0.00 C ATOM 65 CD GLU A 5 5.971 -14.618 -13.113 1.00 0.00 C ATOM 66 OE1 GLU A 5 6.909 -15.061 -13.755 1.00 0.00 O ATOM 67 OE2 GLU A 5 5.681 -14.985 -11.986 1.00 0.00 O ATOM 0 HA GLU A 5 2.630 -13.055 -13.991 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.085 -15.218 -14.662 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.788 -14.108 -15.822 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.734 -12.748 -14.171 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.459 -13.076 -13.014 1.00 0.00 H new ATOM 74 N ASN A 6 3.633 -12.462 -17.090 1.00 0.00 N ATOM 75 CA ASN A 6 3.796 -11.347 -18.064 1.00 0.00 C ATOM 76 C ASN A 6 2.433 -10.707 -18.334 1.00 0.00 C ATOM 77 O ASN A 6 2.342 -9.590 -18.803 1.00 0.00 O ATOM 78 CB ASN A 6 4.372 -11.891 -19.373 1.00 0.00 C ATOM 79 CG ASN A 6 5.773 -12.450 -19.119 1.00 0.00 C ATOM 80 OD1 ASN A 6 6.493 -11.954 -18.275 1.00 0.00 O ATOM 81 ND2 ASN A 6 6.194 -13.467 -19.819 1.00 0.00 N ATOM 0 H ASN A 6 3.992 -13.365 -17.399 1.00 0.00 H new ATOM 0 HA ASN A 6 4.475 -10.600 -17.652 1.00 0.00 H new ATOM 0 HB2 ASN A 6 3.724 -12.672 -19.772 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.415 -11.099 -20.121 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.127 -13.846 -19.658 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.590 -13.884 -20.527 1.00 0.00 H new ATOM 88 N TYR A 7 1.373 -11.406 -18.038 1.00 0.00 N ATOM 89 CA TYR A 7 0.015 -10.843 -18.275 1.00 0.00 C ATOM 90 C TYR A 7 -0.183 -9.599 -17.402 1.00 0.00 C ATOM 91 O TYR A 7 -0.091 -8.481 -17.870 1.00 0.00 O ATOM 92 CB TYR A 7 -1.038 -11.898 -17.919 1.00 0.00 C ATOM 93 CG TYR A 7 -2.395 -11.246 -17.784 1.00 0.00 C ATOM 94 CD1 TYR A 7 -3.053 -10.756 -18.918 1.00 0.00 C ATOM 95 CD2 TYR A 7 -2.993 -11.133 -16.523 1.00 0.00 C ATOM 96 CE1 TYR A 7 -4.309 -10.152 -18.792 1.00 0.00 C ATOM 97 CE2 TYR A 7 -4.250 -10.528 -16.397 1.00 0.00 C ATOM 98 CZ TYR A 7 -4.908 -10.038 -17.532 1.00 0.00 C ATOM 99 OH TYR A 7 -6.147 -9.443 -17.407 1.00 0.00 O ATOM 0 H TYR A 7 1.389 -12.345 -17.641 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.089 -10.565 -19.324 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.070 -12.667 -18.690 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.768 -12.393 -16.986 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.591 -10.844 -19.890 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.485 -11.512 -15.648 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.816 -9.774 -19.667 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.712 -10.439 -15.425 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.418 -9.446 -16.465 1.00 0.00 H new ATOM 109 N GLU A 8 -0.455 -9.785 -16.140 1.00 0.00 N ATOM 110 CA GLU A 8 -0.662 -8.615 -15.241 1.00 0.00 C ATOM 111 C GLU A 8 0.585 -7.727 -15.251 1.00 0.00 C ATOM 112 O GLU A 8 0.496 -6.517 -15.300 1.00 0.00 O ATOM 113 CB GLU A 8 -0.924 -9.110 -13.818 1.00 0.00 C ATOM 114 CG GLU A 8 -1.899 -8.162 -13.118 1.00 0.00 C ATOM 115 CD GLU A 8 -1.113 -7.067 -12.395 1.00 0.00 C ATOM 116 OE1 GLU A 8 0.104 -7.089 -12.471 1.00 0.00 O ATOM 117 OE2 GLU A 8 -1.742 -6.222 -11.777 1.00 0.00 O ATOM 0 H GLU A 8 -0.543 -10.697 -15.692 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.517 -8.037 -15.591 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.336 -10.119 -13.843 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.012 -9.162 -13.262 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.577 -7.717 -13.846 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.513 -8.714 -12.407 1.00 0.00 H new ATOM 124 N LEU A 9 1.746 -8.317 -15.199 1.00 0.00 N ATOM 125 CA LEU A 9 2.997 -7.506 -15.203 1.00 0.00 C ATOM 126 C LEU A 9 2.888 -6.399 -16.256 1.00 0.00 C ATOM 127 O LEU A 9 3.203 -5.254 -16.000 1.00 0.00 O ATOM 128 CB LEU A 9 4.190 -8.407 -15.530 1.00 0.00 C ATOM 129 CG LEU A 9 4.703 -9.060 -14.246 1.00 0.00 C ATOM 130 CD1 LEU A 9 5.570 -10.270 -14.598 1.00 0.00 C ATOM 131 CD2 LEU A 9 5.537 -8.048 -13.457 1.00 0.00 C ATOM 0 H LEU A 9 1.884 -9.327 -15.154 1.00 0.00 H new ATOM 0 HA LEU A 9 3.140 -7.057 -14.220 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.895 -9.173 -16.247 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.984 -7.823 -15.996 1.00 0.00 H new ATOM 0 HG LEU A 9 3.856 -9.384 -13.641 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.935 -10.735 -13.682 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.977 -10.992 -15.160 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.417 -9.947 -15.204 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.903 -8.513 -12.542 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.383 -7.723 -14.062 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.920 -7.186 -13.204 1.00 0.00 H new ATOM 143 N TYR A 10 2.447 -6.731 -17.438 1.00 0.00 N ATOM 144 CA TYR A 10 2.321 -5.696 -18.502 1.00 0.00 C ATOM 145 C TYR A 10 1.218 -4.703 -18.123 1.00 0.00 C ATOM 146 O TYR A 10 1.321 -3.520 -18.376 1.00 0.00 O ATOM 147 CB TYR A 10 1.966 -6.369 -19.828 1.00 0.00 C ATOM 148 CG TYR A 10 2.002 -5.348 -20.940 1.00 0.00 C ATOM 149 CD1 TYR A 10 3.074 -4.453 -21.038 1.00 0.00 C ATOM 150 CD2 TYR A 10 0.962 -5.299 -21.877 1.00 0.00 C ATOM 151 CE1 TYR A 10 3.106 -3.508 -22.071 1.00 0.00 C ATOM 152 CE2 TYR A 10 0.994 -4.354 -22.910 1.00 0.00 C ATOM 153 CZ TYR A 10 2.065 -3.460 -23.007 1.00 0.00 C ATOM 154 OH TYR A 10 2.096 -2.529 -24.027 1.00 0.00 O ATOM 0 H TYR A 10 2.169 -7.673 -17.713 1.00 0.00 H new ATOM 0 HA TYR A 10 3.267 -5.165 -18.605 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.669 -7.175 -20.038 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.975 -6.819 -19.765 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.877 -4.491 -20.317 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.135 -5.990 -21.803 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.933 -2.817 -22.146 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.192 -4.316 -23.632 1.00 0.00 H new ATOM 0 HH TYR A 10 1.299 -2.632 -24.588 1.00 0.00 H new ATOM 164 N GLN A 11 0.163 -5.178 -17.519 1.00 0.00 N ATOM 165 CA GLN A 11 -0.947 -4.264 -17.126 1.00 0.00 C ATOM 166 C GLN A 11 -0.445 -3.255 -16.090 1.00 0.00 C ATOM 167 O GLN A 11 -0.985 -2.175 -15.951 1.00 0.00 O ATOM 168 CB GLN A 11 -2.092 -5.082 -16.524 1.00 0.00 C ATOM 169 CG GLN A 11 -2.836 -5.821 -17.638 1.00 0.00 C ATOM 170 CD GLN A 11 -4.340 -5.783 -17.361 1.00 0.00 C ATOM 171 OE1 GLN A 11 -5.074 -5.077 -18.022 1.00 0.00 O ATOM 172 NE2 GLN A 11 -4.833 -6.519 -16.402 1.00 0.00 N ATOM 0 H GLN A 11 0.022 -6.160 -17.281 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.302 -3.730 -18.008 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.701 -5.796 -15.799 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.778 -4.426 -15.988 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.621 -5.359 -18.602 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.492 -6.854 -17.696 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.217 -7.112 -15.846 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.834 -6.501 -16.208 1.00 0.00 H new ATOM 181 N VAL A 12 0.580 -3.596 -15.357 1.00 0.00 N ATOM 182 CA VAL A 12 1.107 -2.653 -14.328 1.00 0.00 C ATOM 183 C VAL A 12 2.179 -1.755 -14.950 1.00 0.00 C ATOM 184 O VAL A 12 2.524 -0.724 -14.410 1.00 0.00 O ATOM 185 CB VAL A 12 1.715 -3.447 -13.171 1.00 0.00 C ATOM 186 CG1 VAL A 12 2.937 -4.223 -13.665 1.00 0.00 C ATOM 187 CG2 VAL A 12 2.142 -2.483 -12.062 1.00 0.00 C ATOM 0 H VAL A 12 1.075 -4.485 -15.426 1.00 0.00 H new ATOM 0 HA VAL A 12 0.291 -2.034 -13.956 1.00 0.00 H new ATOM 0 HB VAL A 12 0.974 -4.146 -12.784 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.368 -4.788 -12.838 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.636 -4.910 -14.456 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.679 -3.525 -14.053 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.576 -3.047 -11.236 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.882 -1.784 -12.452 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.273 -1.930 -11.706 1.00 0.00 H new ATOM 197 N GLU A 13 2.708 -2.138 -16.080 1.00 0.00 N ATOM 198 CA GLU A 13 3.758 -1.304 -16.729 1.00 0.00 C ATOM 199 C GLU A 13 3.101 -0.142 -17.476 1.00 0.00 C ATOM 200 O GLU A 13 3.750 0.815 -17.850 1.00 0.00 O ATOM 201 CB GLU A 13 4.551 -2.159 -17.718 1.00 0.00 C ATOM 202 CG GLU A 13 5.899 -1.494 -18.004 1.00 0.00 C ATOM 203 CD GLU A 13 6.950 -2.568 -18.283 1.00 0.00 C ATOM 204 OE1 GLU A 13 7.557 -3.036 -17.333 1.00 0.00 O ATOM 205 OE2 GLU A 13 7.131 -2.906 -19.441 1.00 0.00 O ATOM 0 H GLU A 13 2.459 -2.991 -16.581 1.00 0.00 H new ATOM 0 HA GLU A 13 4.430 -0.912 -15.966 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.706 -3.157 -17.309 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.989 -2.278 -18.644 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.812 -0.825 -18.860 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.204 -0.885 -17.153 1.00 0.00 H new