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 Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 59 N GLU A 5 1.692 -14.505 -15.858 1.00 0.00 N ATOM 60 CA GLU A 5 2.828 -13.860 -15.143 1.00 0.00 C ATOM 61 C GLU A 5 3.139 -12.511 -15.795 1.00 0.00 C ATOM 62 O GLU A 5 3.010 -11.470 -15.180 1.00 0.00 O ATOM 63 CB GLU A 5 4.061 -14.763 -15.225 1.00 0.00 C ATOM 64 CG GLU A 5 4.346 -15.364 -13.848 1.00 0.00 C ATOM 65 CD GLU A 5 5.431 -16.436 -13.971 1.00 0.00 C ATOM 66 OE1 GLU A 5 5.883 -16.669 -15.080 1.00 0.00 O ATOM 67 OE2 GLU A 5 5.792 -17.005 -12.954 1.00 0.00 O ATOM 0 HA GLU A 5 2.560 -13.706 -14.098 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.895 -15.557 -15.953 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.922 -14.190 -15.569 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.668 -14.583 -13.159 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.436 -15.799 -13.434 1.00 0.00 H new ATOM 74 N ASN A 6 3.541 -12.518 -17.036 1.00 0.00 N ATOM 75 CA ASN A 6 3.853 -11.235 -17.725 1.00 0.00 C ATOM 76 C ASN A 6 2.550 -10.503 -18.048 1.00 0.00 C ATOM 77 O ASN A 6 2.539 -9.313 -18.294 1.00 0.00 O ATOM 78 CB ASN A 6 4.614 -11.520 -19.021 1.00 0.00 C ATOM 79 CG ASN A 6 6.007 -10.893 -18.943 1.00 0.00 C ATOM 80 OD1 ASN A 6 6.179 -9.727 -19.240 1.00 0.00 O ATOM 81 ND2 ASN A 6 7.017 -11.621 -18.552 1.00 0.00 N ATOM 0 H ASN A 6 3.667 -13.357 -17.602 1.00 0.00 H new ATOM 0 HA ASN A 6 4.469 -10.614 -17.075 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.696 -12.596 -19.178 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.068 -11.114 -19.873 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.949 -11.211 -18.496 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.874 -12.600 -18.302 1.00 0.00 H new ATOM 88 N TYR A 7 1.449 -11.203 -18.048 1.00 0.00 N ATOM 89 CA TYR A 7 0.147 -10.546 -18.352 1.00 0.00 C ATOM 90 C TYR A 7 -0.096 -9.428 -17.336 1.00 0.00 C ATOM 91 O TYR A 7 -0.242 -8.274 -17.690 1.00 0.00 O ATOM 92 CB TYR A 7 -0.978 -11.584 -18.268 1.00 0.00 C ATOM 93 CG TYR A 7 -2.315 -10.888 -18.151 1.00 0.00 C ATOM 94 CD1 TYR A 7 -2.830 -10.577 -16.887 1.00 0.00 C ATOM 95 CD2 TYR A 7 -3.037 -10.554 -19.303 1.00 0.00 C ATOM 96 CE1 TYR A 7 -4.068 -9.931 -16.775 1.00 0.00 C ATOM 97 CE2 TYR A 7 -4.274 -9.909 -19.191 1.00 0.00 C ATOM 98 CZ TYR A 7 -4.790 -9.597 -17.927 1.00 0.00 C ATOM 99 OH TYR A 7 -6.010 -8.963 -17.817 1.00 0.00 O ATOM 0 H TYR A 7 1.395 -12.202 -17.850 1.00 0.00 H new ATOM 0 HA TYR A 7 0.167 -10.124 -19.357 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.965 -12.219 -19.154 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.821 -12.234 -17.408 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.273 -10.835 -15.998 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.639 -10.794 -20.278 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.465 -9.691 -15.800 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.831 -9.652 -20.080 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.377 -8.802 -18.711 1.00 0.00 H new ATOM 109 N GLU A 8 -0.140 -9.759 -16.074 1.00 0.00 N ATOM 110 CA GLU A 8 -0.368 -8.713 -15.039 1.00 0.00 C ATOM 111 C GLU A 8 0.798 -7.725 -15.058 1.00 0.00 C ATOM 112 O GLU A 8 0.615 -6.529 -14.936 1.00 0.00 O ATOM 113 CB GLU A 8 -0.460 -9.371 -13.660 1.00 0.00 C ATOM 114 CG GLU A 8 -1.823 -9.064 -13.037 1.00 0.00 C ATOM 115 CD GLU A 8 -1.779 -9.369 -11.538 1.00 0.00 C ATOM 116 OE1 GLU A 8 -0.994 -8.740 -10.848 1.00 0.00 O ATOM 117 OE2 GLU A 8 -2.532 -10.226 -11.105 1.00 0.00 O ATOM 0 H GLU A 8 -0.028 -10.708 -15.716 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.298 -8.185 -15.249 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.324 -10.449 -13.750 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.338 -9.002 -13.015 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.081 -8.017 -13.199 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.598 -9.661 -13.518 1.00 0.00 H new ATOM 124 N LEU A 9 1.996 -8.216 -15.216 1.00 0.00 N ATOM 125 CA LEU A 9 3.175 -7.308 -15.249 1.00 0.00 C ATOM 126 C LEU A 9 3.036 -6.345 -16.428 1.00 0.00 C ATOM 127 O LEU A 9 3.694 -5.326 -16.495 1.00 0.00 O ATOM 128 CB LEU A 9 4.450 -8.139 -15.419 1.00 0.00 C ATOM 129 CG LEU A 9 5.108 -8.347 -14.055 1.00 0.00 C ATOM 130 CD1 LEU A 9 5.160 -9.843 -13.737 1.00 0.00 C ATOM 131 CD2 LEU A 9 6.529 -7.782 -14.085 1.00 0.00 C ATOM 0 H LEU A 9 2.209 -9.208 -15.324 1.00 0.00 H new ATOM 0 HA LEU A 9 3.230 -6.743 -14.319 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.212 -9.102 -15.870 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.140 -7.632 -16.094 1.00 0.00 H new ATOM 0 HG LEU A 9 4.528 -7.833 -13.288 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.629 -9.992 -12.764 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.147 -10.246 -13.717 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.741 -10.358 -14.503 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.000 -7.929 -13.113 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.109 -8.297 -14.851 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.492 -6.717 -14.312 1.00 0.00 H new ATOM 143 N TYR A 10 2.182 -6.664 -17.362 1.00 0.00 N ATOM 144 CA TYR A 10 1.995 -5.774 -18.541 1.00 0.00 C ATOM 145 C TYR A 10 0.986 -4.674 -18.201 1.00 0.00 C ATOM 146 O TYR A 10 1.216 -3.509 -18.452 1.00 0.00 O ATOM 147 CB TYR A 10 1.470 -6.601 -19.716 1.00 0.00 C ATOM 148 CG TYR A 10 1.059 -5.681 -20.841 1.00 0.00 C ATOM 149 CD1 TYR A 10 2.020 -5.200 -21.739 1.00 0.00 C ATOM 150 CD2 TYR A 10 -0.282 -5.310 -20.987 1.00 0.00 C ATOM 151 CE1 TYR A 10 1.639 -4.349 -22.782 1.00 0.00 C ATOM 152 CE2 TYR A 10 -0.664 -4.459 -22.030 1.00 0.00 C ATOM 153 CZ TYR A 10 0.296 -3.979 -22.929 1.00 0.00 C ATOM 154 OH TYR A 10 -0.080 -3.140 -23.957 1.00 0.00 O ATOM 0 H TYR A 10 1.605 -7.505 -17.359 1.00 0.00 H new ATOM 0 HA TYR A 10 2.948 -5.318 -18.808 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.240 -7.291 -20.060 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.620 -7.205 -19.398 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.055 -5.486 -21.626 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.023 -5.681 -20.294 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.380 -3.977 -23.474 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.699 -4.172 -22.142 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.047 -2.985 -23.916 1.00 0.00 H new ATOM 164 N GLN A 11 -0.133 -5.035 -17.633 1.00 0.00 N ATOM 165 CA GLN A 11 -1.153 -4.008 -17.280 1.00 0.00 C ATOM 166 C GLN A 11 -0.587 -3.062 -16.221 1.00 0.00 C ATOM 167 O GLN A 11 -0.992 -1.921 -16.115 1.00 0.00 O ATOM 168 CB GLN A 11 -2.405 -4.699 -16.735 1.00 0.00 C ATOM 169 CG GLN A 11 -3.359 -5.014 -17.889 1.00 0.00 C ATOM 170 CD GLN A 11 -4.386 -3.889 -18.025 1.00 0.00 C ATOM 171 OE1 GLN A 11 -4.068 -2.734 -17.834 1.00 0.00 O ATOM 172 NE2 GLN A 11 -5.618 -4.182 -18.349 1.00 0.00 N ATOM 0 H GLN A 11 -0.384 -5.995 -17.399 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.413 -3.436 -18.170 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.130 -5.617 -16.216 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.899 -4.057 -16.006 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.799 -5.124 -18.818 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.865 -5.962 -17.708 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.886 -5.153 -18.510 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.311 -3.440 -18.441 1.00 0.00 H new ATOM 181 N VAL A 12 0.348 -3.521 -15.434 1.00 0.00 N ATOM 182 CA VAL A 12 0.936 -2.642 -14.383 1.00 0.00 C ATOM 183 C VAL A 12 2.082 -1.825 -14.984 1.00 0.00 C ATOM 184 O VAL A 12 2.353 -0.718 -14.564 1.00 0.00 O ATOM 185 CB VAL A 12 1.463 -3.501 -13.233 1.00 0.00 C ATOM 186 CG1 VAL A 12 2.415 -4.566 -13.781 1.00 0.00 C ATOM 187 CG2 VAL A 12 2.213 -2.613 -12.237 1.00 0.00 C ATOM 0 H VAL A 12 0.730 -4.466 -15.473 1.00 0.00 H new ATOM 0 HA VAL A 12 0.170 -1.965 -14.004 1.00 0.00 H new ATOM 0 HB VAL A 12 0.626 -3.987 -12.732 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.789 -5.177 -12.959 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.883 -5.199 -14.491 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.252 -4.082 -14.284 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.589 -3.224 -11.416 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.049 -2.127 -12.740 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.536 -1.855 -11.844 1.00 0.00 H new ATOM 197 N GLU A 13 2.756 -2.359 -15.966 1.00 0.00 N ATOM 198 CA GLU A 13 3.881 -1.608 -16.594 1.00 0.00 C ATOM 199 C GLU A 13 3.323 -0.601 -17.603 1.00 0.00 C ATOM 200 O GLU A 13 4.060 0.116 -18.249 1.00 0.00 O ATOM 201 CB GLU A 13 4.808 -2.587 -17.315 1.00 0.00 C ATOM 202 CG GLU A 13 6.101 -2.758 -16.515 1.00 0.00 C ATOM 203 CD GLU A 13 7.278 -2.927 -17.477 1.00 0.00 C ATOM 204 OE1 GLU A 13 7.475 -2.048 -18.301 1.00 0.00 O ATOM 205 OE2 GLU A 13 7.963 -3.931 -17.375 1.00 0.00 O ATOM 0 H GLU A 13 2.577 -3.282 -16.361 1.00 0.00 H new ATOM 0 HA GLU A 13 4.439 -1.079 -15.822 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.313 -3.551 -17.434 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.034 -2.219 -18.316 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.262 -1.891 -15.875 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.024 -3.627 -15.861 1.00 0.00 H new