USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 66 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 13 ASN : amide:sc= -0.746 K(o=-0.75,f=-5!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -20:sc= 0.496 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 69 N ASP A 11 -5.257 -3.489 4.118 1.00 0.00 N ATOM 70 CA ASP A 11 -4.931 -4.567 3.204 1.00 0.00 C ATOM 71 C ASP A 11 -4.332 -4.017 1.915 1.00 0.00 C ATOM 72 O ASP A 11 -3.922 -4.782 1.042 1.00 0.00 O ATOM 73 CB ASP A 11 -6.174 -5.395 2.883 1.00 0.00 C ATOM 74 CG ASP A 11 -6.430 -6.480 3.910 1.00 0.00 C ATOM 75 OD1 ASP A 11 -6.122 -6.255 5.099 1.00 0.00 O ATOM 76 OD2 ASP A 11 -6.937 -7.554 3.526 1.00 0.00 O ATOM 0 HA ASP A 11 -4.195 -5.208 3.689 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.041 -4.737 2.831 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.059 -5.850 1.899 1.00 0.00 H new ATOM 81 N ILE A 12 -4.274 -2.688 1.792 1.00 0.00 N ATOM 82 CA ILE A 12 -3.711 -2.079 0.591 1.00 0.00 C ATOM 83 C ILE A 12 -2.202 -1.884 0.714 1.00 0.00 C ATOM 84 O ILE A 12 -1.583 -1.224 -0.120 1.00 0.00 O ATOM 85 CB ILE A 12 -4.388 -0.740 0.228 1.00 0.00 C ATOM 86 CG1 ILE A 12 -4.031 0.352 1.233 1.00 0.00 C ATOM 87 CG2 ILE A 12 -5.898 -0.916 0.144 1.00 0.00 C ATOM 88 CD1 ILE A 12 -2.711 1.034 0.948 1.00 0.00 C ATOM 0 H ILE A 12 -4.604 -2.027 2.496 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.910 -2.780 -0.220 1.00 0.00 H new ATOM 0 HB ILE A 12 -4.016 -0.428 -0.748 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.823 1.101 1.239 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.997 -0.083 2.232 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.362 0.037 -0.113 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.136 -1.654 -0.622 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.279 -1.257 1.107 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -2.525 1.797 1.704 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.908 0.297 0.972 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.747 1.500 -0.037 1.00 0.00 H new ATOM 100 N ASN A 13 -1.612 -2.469 1.754 1.00 0.00 N ATOM 101 CA ASN A 13 -0.177 -2.361 1.973 1.00 0.00 C ATOM 102 C ASN A 13 0.585 -3.358 1.125 1.00 0.00 C ATOM 103 O ASN A 13 1.812 -3.396 1.165 1.00 0.00 O ATOM 104 CB ASN A 13 0.160 -2.566 3.444 1.00 0.00 C ATOM 105 CG ASN A 13 -0.643 -1.660 4.356 1.00 0.00 C ATOM 106 OD1 ASN A 13 -1.683 -1.129 3.966 1.00 0.00 O ATOM 107 ND2 ASN A 13 -0.165 -1.480 5.582 1.00 0.00 N ATOM 0 H ASN A 13 -2.106 -3.021 2.455 1.00 0.00 H new ATOM 0 HA ASN A 13 0.126 -1.357 1.677 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -0.026 -3.605 3.714 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.223 -2.382 3.599 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.664 -0.883 6.241 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.701 -1.939 5.864 1.00 0.00 H new ATOM 138 N TYR A 15 1.420 -3.099 -1.548 1.00 0.00 N ATOM 139 CA TYR A 15 2.335 -2.324 -2.366 1.00 0.00 C ATOM 140 C TYR A 15 3.747 -2.555 -1.844 1.00 0.00 C ATOM 141 O TYR A 15 4.728 -2.489 -2.583 1.00 0.00 O ATOM 142 CB TYR A 15 1.962 -0.837 -2.301 1.00 0.00 C ATOM 143 CG TYR A 15 2.604 -0.084 -1.156 1.00 0.00 C ATOM 144 CD1 TYR A 15 2.406 -0.484 0.159 1.00 0.00 C ATOM 145 CD2 TYR A 15 3.407 1.025 -1.390 1.00 0.00 C ATOM 146 CE1 TYR A 15 2.989 0.199 1.209 1.00 0.00 C ATOM 147 CE2 TYR A 15 3.993 1.714 -0.345 1.00 0.00 C ATOM 148 CZ TYR A 15 3.782 1.297 0.952 1.00 0.00 C ATOM 149 OH TYR A 15 4.364 1.980 1.996 1.00 0.00 O ATOM 0 HA TYR A 15 2.276 -2.636 -3.409 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.248 -0.361 -3.239 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.879 -0.749 -2.216 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.786 -1.344 0.364 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.576 1.354 -2.405 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.824 -0.126 2.226 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.614 2.575 -0.544 1.00 0.00 H new ATOM 0 HH TYR A 15 4.892 2.727 1.644 1.00 0.00 H new ATOM 159 N THR A 16 3.810 -2.853 -0.549 1.00 0.00 N ATOM 160 CA THR A 16 5.053 -3.137 0.138 1.00 0.00 C ATOM 161 C THR A 16 5.381 -4.620 0.011 1.00 0.00 C ATOM 162 O THR A 16 6.546 -5.014 -0.029 1.00 0.00 O ATOM 163 CB THR A 16 4.912 -2.752 1.612 1.00 0.00 C ATOM 164 OG1 THR A 16 6.181 -2.554 2.210 1.00 0.00 O ATOM 165 CG2 THR A 16 4.164 -3.780 2.440 1.00 0.00 C ATOM 0 H THR A 16 2.988 -2.903 0.053 1.00 0.00 H new ATOM 0 HA THR A 16 5.862 -2.559 -0.309 1.00 0.00 H new ATOM 0 HB THR A 16 4.333 -1.828 1.607 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.064 -2.307 3.151 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.103 -3.440 3.474 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.158 -3.907 2.040 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.693 -4.732 2.402 1.00 0.00 H new ATOM 173 N SER A 17 4.329 -5.433 -0.041 1.00 0.00 N ATOM 174 CA SER A 17 4.485 -6.881 -0.152 1.00 0.00 C ATOM 175 C SER A 17 5.029 -7.289 -1.517 1.00 0.00 C ATOM 176 O SER A 17 5.399 -8.445 -1.724 1.00 0.00 O ATOM 177 CB SER A 17 3.152 -7.582 0.109 1.00 0.00 C ATOM 178 OG SER A 17 3.262 -8.980 -0.094 1.00 0.00 O ATOM 0 H SER A 17 3.361 -5.114 -0.008 1.00 0.00 H new ATOM 0 HA SER A 17 5.209 -7.190 0.602 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.828 -7.384 1.131 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.388 -7.174 -0.553 1.00 0.00 H new ATOM 0 HG SER A 17 4.049 -9.169 -0.646 1.00 0.00 H new ATOM 184 N GLU A 18 5.088 -6.342 -2.445 1.00 0.00 N ATOM 185 CA GLU A 18 5.602 -6.623 -3.779 1.00 0.00 C ATOM 186 C GLU A 18 7.120 -6.459 -3.810 1.00 0.00 C ATOM 187 O GLU A 18 7.844 -7.399 -4.139 1.00 0.00 O ATOM 188 CB GLU A 18 4.940 -5.715 -4.818 1.00 0.00 C ATOM 189 CG GLU A 18 4.089 -6.467 -5.829 1.00 0.00 C ATOM 190 CD GLU A 18 3.103 -5.566 -6.546 1.00 0.00 C ATOM 191 OE1 GLU A 18 1.999 -5.345 -6.007 1.00 0.00 O ATOM 192 OE2 GLU A 18 3.436 -5.082 -7.649 1.00 0.00 O ATOM 0 H GLU A 18 4.788 -5.378 -2.300 1.00 0.00 H new ATOM 0 HA GLU A 18 5.361 -7.656 -4.029 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.317 -4.983 -4.304 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.713 -5.159 -5.348 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.739 -6.944 -6.562 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.545 -7.263 -5.320 1.00 0.00 H new ATOM 199 N PRO A 19 7.630 -5.259 -3.466 1.00 0.00 N ATOM 200 CA PRO A 19 9.067 -4.980 -3.457 1.00 0.00 C ATOM 201 C PRO A 19 9.798 -5.660 -2.301 1.00 0.00 C ATOM 202 O PRO A 19 10.633 -5.041 -1.639 1.00 0.00 O ATOM 203 CB PRO A 19 9.148 -3.454 -3.298 1.00 0.00 C ATOM 204 CG PRO A 19 7.757 -2.955 -3.492 1.00 0.00 C ATOM 205 CD PRO A 19 6.861 -4.081 -3.073 1.00 0.00 C ATOM 0 HA PRO A 19 9.544 -5.358 -4.361 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.528 -3.182 -2.313 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.826 -3.019 -4.032 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.573 -2.064 -2.892 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.581 -2.680 -4.532 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.663 -4.065 -2.001 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.895 -4.040 -3.577 1.00 0.00 H new ATOM 213 N ALA A 20 9.490 -6.931 -2.057 1.00 0.00 N ATOM 214 CA ALA A 20 10.129 -7.677 -0.977 1.00 0.00 C ATOM 215 C ALA A 20 11.647 -7.583 -1.064 1.00 0.00 C ATOM 216 O ALA A 20 12.349 -7.691 -0.057 1.00 0.00 O ATOM 217 CB ALA A 20 9.684 -9.131 -1.001 1.00 0.00 C ATOM 0 H ALA A 20 8.804 -7.465 -2.591 1.00 0.00 H new ATOM 0 HA ALA A 20 9.819 -7.231 -0.032 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.169 -9.673 -0.190 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.602 -9.183 -0.876 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.961 -9.581 -1.955 1.00 0.00 H new ATOM 223 N GLN A 21 12.139 -7.374 -2.273 1.00 0.00 N ATOM 224 CA GLN A 21 13.572 -7.253 -2.511 1.00 0.00 C ATOM 225 C GLN A 21 14.029 -5.810 -2.323 1.00 0.00 C ATOM 226 O GLN A 21 15.143 -5.555 -1.865 1.00 0.00 O ATOM 227 CB GLN A 21 13.919 -7.733 -3.921 1.00 0.00 C ATOM 228 CG GLN A 21 14.025 -9.245 -4.040 1.00 0.00 C ATOM 229 CD GLN A 21 15.458 -9.735 -3.976 1.00 0.00 C ATOM 230 OE1 GLN A 21 16.287 -9.374 -4.811 1.00 0.00 O ATOM 231 NE2 GLN A 21 15.757 -10.563 -2.982 1.00 0.00 N ATOM 0 H GLN A 21 11.565 -7.284 -3.112 1.00 0.00 H new ATOM 0 HA GLN A 21 14.093 -7.879 -1.786 1.00 0.00 H new ATOM 0 HB2 GLN A 21 13.159 -7.375 -4.615 1.00 0.00 H new ATOM 0 HB3 GLN A 21 14.865 -7.286 -4.226 1.00 0.00 H new ATOM 0 HG2 GLN A 21 13.450 -9.710 -3.240 1.00 0.00 H new ATOM 0 HG3 GLN A 21 13.577 -9.564 -4.981 1.00 0.00 H new ATOM 0 HE21 GLN A 21 15.038 -10.836 -2.312 1.00 0.00 H new ATOM 0 HE22 GLN A 21 16.706 -10.926 -2.888 1.00 0.00 H new