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=-0.00168 X(o=-0.0017,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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLU A 5 2.072 -14.359 -15.725 1.00 0.00 N ATOM 60 CA GLU A 5 3.034 -13.434 -15.063 1.00 0.00 C ATOM 61 C GLU A 5 3.211 -12.183 -15.926 1.00 0.00 C ATOM 62 O GLU A 5 2.956 -11.077 -15.493 1.00 0.00 O ATOM 63 CB GLU A 5 4.384 -14.135 -14.896 1.00 0.00 C ATOM 64 CG GLU A 5 4.598 -14.489 -13.423 1.00 0.00 C ATOM 65 CD GLU A 5 6.086 -14.733 -13.167 1.00 0.00 C ATOM 66 OE1 GLU A 5 6.892 -14.067 -13.795 1.00 0.00 O ATOM 67 OE2 GLU A 5 6.395 -15.582 -12.348 1.00 0.00 O ATOM 0 HA GLU A 5 2.650 -13.149 -14.083 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.415 -15.038 -15.506 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.188 -13.487 -15.245 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.237 -13.680 -12.788 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.023 -15.378 -13.165 1.00 0.00 H new ATOM 74 N ASN A 6 3.647 -12.350 -17.145 1.00 0.00 N ATOM 75 CA ASN A 6 3.841 -11.173 -18.037 1.00 0.00 C ATOM 76 C ASN A 6 2.486 -10.513 -18.310 1.00 0.00 C ATOM 77 O ASN A 6 2.411 -9.370 -18.713 1.00 0.00 O ATOM 78 CB ASN A 6 4.463 -11.630 -19.358 1.00 0.00 C ATOM 79 CG ASN A 6 5.245 -10.472 -19.982 1.00 0.00 C ATOM 80 OD1 ASN A 6 6.450 -10.394 -19.849 1.00 0.00 O ATOM 81 ND2 ASN A 6 4.605 -9.563 -20.666 1.00 0.00 N ATOM 0 H ASN A 6 3.877 -13.252 -17.562 1.00 0.00 H new ATOM 0 HA ASN A 6 4.504 -10.455 -17.554 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.125 -12.479 -19.186 1.00 0.00 H new ATOM 0 HB3 ASN A 6 3.684 -11.967 -20.042 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.117 -8.788 -21.088 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.593 -9.628 -20.778 1.00 0.00 H new ATOM 88 N TYR A 7 1.416 -11.227 -18.092 1.00 0.00 N ATOM 89 CA TYR A 7 0.065 -10.645 -18.337 1.00 0.00 C ATOM 90 C TYR A 7 -0.205 -9.542 -17.307 1.00 0.00 C ATOM 91 O TYR A 7 -0.244 -8.372 -17.633 1.00 0.00 O ATOM 92 CB TYR A 7 -0.991 -11.751 -18.212 1.00 0.00 C ATOM 93 CG TYR A 7 -2.355 -11.144 -17.973 1.00 0.00 C ATOM 94 CD1 TYR A 7 -2.948 -10.340 -18.956 1.00 0.00 C ATOM 95 CD2 TYR A 7 -3.026 -11.382 -16.767 1.00 0.00 C ATOM 96 CE1 TYR A 7 -4.210 -9.776 -18.732 1.00 0.00 C ATOM 97 CE2 TYR A 7 -4.287 -10.819 -16.543 1.00 0.00 C ATOM 98 CZ TYR A 7 -4.879 -10.016 -17.526 1.00 0.00 C ATOM 99 OH TYR A 7 -6.123 -9.460 -17.305 1.00 0.00 O ATOM 0 H TYR A 7 1.418 -12.190 -17.754 1.00 0.00 H new ATOM 0 HA TYR A 7 0.020 -10.217 -19.339 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.007 -12.353 -19.120 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.733 -12.419 -17.391 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.432 -10.155 -19.886 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.569 -12.001 -16.009 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.667 -9.156 -19.489 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.804 -11.003 -15.613 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.448 -9.727 -16.420 1.00 0.00 H new ATOM 109 N GLU A 8 -0.399 -9.908 -16.071 1.00 0.00 N ATOM 110 CA GLU A 8 -0.673 -8.883 -15.023 1.00 0.00 C ATOM 111 C GLU A 8 0.476 -7.873 -14.976 1.00 0.00 C ATOM 112 O GLU A 8 0.263 -6.687 -14.824 1.00 0.00 O ATOM 113 CB GLU A 8 -0.803 -9.572 -13.663 1.00 0.00 C ATOM 114 CG GLU A 8 -2.139 -9.190 -13.023 1.00 0.00 C ATOM 115 CD GLU A 8 -2.563 -10.278 -12.034 1.00 0.00 C ATOM 116 OE1 GLU A 8 -2.168 -10.191 -10.883 1.00 0.00 O ATOM 117 OE2 GLU A 8 -3.276 -11.178 -12.446 1.00 0.00 O ATOM 0 H GLU A 8 -0.380 -10.873 -15.740 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.600 -8.361 -15.260 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.742 -10.654 -13.784 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.021 -9.277 -13.014 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.047 -8.233 -12.509 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.901 -9.067 -13.793 1.00 0.00 H new ATOM 124 N LEU A 9 1.690 -8.333 -15.100 1.00 0.00 N ATOM 125 CA LEU A 9 2.848 -7.395 -15.059 1.00 0.00 C ATOM 126 C LEU A 9 2.801 -6.466 -16.274 1.00 0.00 C ATOM 127 O LEU A 9 3.336 -5.375 -16.254 1.00 0.00 O ATOM 128 CB LEU A 9 4.150 -8.197 -15.082 1.00 0.00 C ATOM 129 CG LEU A 9 4.794 -8.165 -13.696 1.00 0.00 C ATOM 130 CD1 LEU A 9 4.066 -9.141 -12.769 1.00 0.00 C ATOM 131 CD2 LEU A 9 6.264 -8.574 -13.807 1.00 0.00 C ATOM 0 H LEU A 9 1.931 -9.316 -15.228 1.00 0.00 H new ATOM 0 HA LEU A 9 2.800 -6.799 -14.147 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.950 -9.227 -15.378 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.833 -7.780 -15.822 1.00 0.00 H new ATOM 0 HG LEU A 9 4.724 -7.156 -13.289 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.526 -9.117 -11.781 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.018 -8.853 -12.688 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.134 -10.150 -13.177 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.724 -8.551 -12.819 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.331 -9.582 -14.215 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.786 -7.880 -14.466 1.00 0.00 H new ATOM 143 N TYR A 10 2.169 -6.891 -17.334 1.00 0.00 N ATOM 144 CA TYR A 10 2.092 -6.034 -18.549 1.00 0.00 C ATOM 145 C TYR A 10 1.187 -4.829 -18.275 1.00 0.00 C ATOM 146 O TYR A 10 1.472 -3.722 -18.683 1.00 0.00 O ATOM 147 CB TYR A 10 1.521 -6.849 -19.710 1.00 0.00 C ATOM 148 CG TYR A 10 1.334 -5.956 -20.913 1.00 0.00 C ATOM 149 CD1 TYR A 10 2.450 -5.471 -21.606 1.00 0.00 C ATOM 150 CD2 TYR A 10 0.044 -5.616 -21.338 1.00 0.00 C ATOM 151 CE1 TYR A 10 2.276 -4.645 -22.723 1.00 0.00 C ATOM 152 CE2 TYR A 10 -0.129 -4.791 -22.454 1.00 0.00 C ATOM 153 CZ TYR A 10 0.986 -4.305 -23.148 1.00 0.00 C ATOM 154 OH TYR A 10 0.813 -3.491 -24.248 1.00 0.00 O ATOM 0 H TYR A 10 1.703 -7.795 -17.410 1.00 0.00 H new ATOM 0 HA TYR A 10 3.091 -5.682 -18.807 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.193 -7.671 -19.956 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.568 -7.292 -19.422 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.445 -5.734 -21.279 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.817 -5.991 -20.804 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.137 -4.270 -23.257 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.124 -4.528 -22.781 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.144 -3.355 -24.407 1.00 0.00 H new ATOM 164 N GLN A 11 0.096 -5.037 -17.587 1.00 0.00 N ATOM 165 CA GLN A 11 -0.823 -3.901 -17.290 1.00 0.00 C ATOM 166 C GLN A 11 -0.136 -2.923 -16.336 1.00 0.00 C ATOM 167 O GLN A 11 -0.043 -1.742 -16.603 1.00 0.00 O ATOM 168 CB GLN A 11 -2.102 -4.432 -16.638 1.00 0.00 C ATOM 169 CG GLN A 11 -2.716 -5.517 -17.525 1.00 0.00 C ATOM 170 CD GLN A 11 -4.170 -5.159 -17.837 1.00 0.00 C ATOM 171 OE1 GLN A 11 -5.044 -5.338 -17.012 1.00 0.00 O ATOM 172 NE2 GLN A 11 -4.469 -4.654 -19.003 1.00 0.00 N ATOM 0 H GLN A 11 -0.198 -5.942 -17.219 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.074 -3.389 -18.219 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.878 -4.838 -15.651 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.814 -3.619 -16.494 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.147 -5.611 -18.450 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.668 -6.483 -17.022 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.736 -4.503 -19.696 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.435 -4.410 -19.221 1.00 0.00 H new ATOM 181 N VAL A 12 0.344 -3.404 -15.221 1.00 0.00 N ATOM 182 CA VAL A 12 1.020 -2.499 -14.249 1.00 0.00 C ATOM 183 C VAL A 12 2.192 -1.792 -14.932 1.00 0.00 C ATOM 184 O VAL A 12 2.668 -0.774 -14.471 1.00 0.00 O ATOM 185 CB VAL A 12 1.540 -3.319 -13.069 1.00 0.00 C ATOM 186 CG1 VAL A 12 2.736 -4.163 -13.519 1.00 0.00 C ATOM 187 CG2 VAL A 12 1.979 -2.376 -11.946 1.00 0.00 C ATOM 0 H VAL A 12 0.297 -4.384 -14.942 1.00 0.00 H new ATOM 0 HA VAL A 12 0.308 -1.755 -13.893 1.00 0.00 H new ATOM 0 HB VAL A 12 0.748 -3.974 -12.707 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.106 -4.748 -12.677 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.426 -4.835 -14.319 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.528 -3.508 -13.882 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.350 -2.961 -11.104 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.771 -1.721 -12.310 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.129 -1.774 -11.623 1.00 0.00 H new ATOM 197 N GLU A 13 2.665 -2.323 -16.027 1.00 0.00 N ATOM 198 CA GLU A 13 3.807 -1.680 -16.734 1.00 0.00 C ATOM 199 C GLU A 13 3.290 -0.551 -17.628 1.00 0.00 C ATOM 200 O GLU A 13 3.873 0.512 -17.702 1.00 0.00 O ATOM 201 CB GLU A 13 4.526 -2.721 -17.594 1.00 0.00 C ATOM 202 CG GLU A 13 5.978 -2.287 -17.816 1.00 0.00 C ATOM 203 CD GLU A 13 6.751 -3.420 -18.491 1.00 0.00 C ATOM 204 OE1 GLU A 13 6.117 -4.364 -18.933 1.00 0.00 O ATOM 205 OE2 GLU A 13 7.966 -3.325 -18.554 1.00 0.00 O ATOM 0 H GLU A 13 2.309 -3.174 -16.462 1.00 0.00 H new ATOM 0 HA GLU A 13 4.501 -1.271 -16.000 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.497 -3.695 -17.105 1.00 0.00 H new ATOM 0 HB3 GLU A 13 4.018 -2.830 -18.552 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.010 -1.391 -18.436 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.442 -2.033 -16.863 1.00 0.00 H new