USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 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 75 GLN : amide:sc= -2.22! C(o=-2.2!,f=-1.8!) USER MOD Single : A 77 ASN :FLIP amide:sc= -6.62! C(o=-14!,f=-6.6!) USER MOD Single : A 81 GLN :FLIP amide:sc= -2.27 F(o=-2.9!,f=-2.3) USER MOD Single : A 82 GLN : amide:sc= -6.65! C(o=-6.7!,f=-7.6!) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 0.898 -2.241 -3.350 1.00 0.00 N ATOM 62 CA VAL A 72 0.230 -0.965 -2.989 1.00 0.00 C ATOM 63 C VAL A 72 0.812 0.182 -3.823 1.00 0.00 C ATOM 64 O VAL A 72 0.090 0.988 -4.373 1.00 0.00 O ATOM 65 CB VAL A 72 0.476 -0.709 -1.504 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.049 -1.898 -0.698 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.979 -0.544 -1.245 1.00 0.00 C ATOM 0 HA VAL A 72 -0.840 -1.026 -3.189 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.041 0.202 -1.203 1.00 0.00 H new ATOM 0 HG11 VAL A 72 0.123 -1.722 0.364 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.118 -2.016 -0.878 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.473 -2.804 -1.005 1.00 0.00 H new ATOM 0 HG21 VAL A 72 2.147 -0.362 -0.184 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.502 -1.452 -1.545 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.357 0.299 -1.823 1.00 0.00 H new ATOM 77 N GLY A 73 2.109 0.264 -3.923 1.00 0.00 N ATOM 78 CA GLY A 73 2.730 1.363 -4.718 1.00 0.00 C ATOM 79 C GLY A 73 2.048 1.469 -6.083 1.00 0.00 C ATOM 80 O GLY A 73 2.250 2.417 -6.814 1.00 0.00 O ATOM 0 H GLY A 73 2.768 -0.382 -3.489 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.638 2.308 -4.182 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.795 1.172 -4.848 1.00 0.00 H new ATOM 84 N GLY A 74 1.248 0.501 -6.437 1.00 0.00 N ATOM 85 CA GLY A 74 0.562 0.545 -7.762 1.00 0.00 C ATOM 86 C GLY A 74 -0.722 1.376 -7.666 1.00 0.00 C ATOM 87 O GLY A 74 -0.849 2.413 -8.289 1.00 0.00 O ATOM 0 H GLY A 74 1.039 -0.319 -5.867 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.228 0.976 -8.510 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.325 -0.467 -8.091 1.00 0.00 H new ATOM 91 N GLN A 75 -1.679 0.932 -6.897 1.00 0.00 N ATOM 92 CA GLN A 75 -2.946 1.698 -6.782 1.00 0.00 C ATOM 93 C GLN A 75 -2.688 2.981 -6.002 1.00 0.00 C ATOM 94 O GLN A 75 -3.526 3.851 -5.923 1.00 0.00 O ATOM 95 CB GLN A 75 -3.999 0.856 -6.058 1.00 0.00 C ATOM 96 CG GLN A 75 -4.504 -0.253 -6.986 1.00 0.00 C ATOM 97 CD GLN A 75 -3.401 -1.294 -7.185 1.00 0.00 C ATOM 98 OE1 GLN A 75 -3.190 -2.143 -6.340 1.00 0.00 O ATOM 99 NE2 GLN A 75 -2.683 -1.266 -8.274 1.00 0.00 N ATOM 0 H GLN A 75 -1.636 0.075 -6.346 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.313 1.944 -7.778 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.572 0.421 -5.155 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.830 1.487 -5.745 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.390 -0.723 -6.559 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.799 0.169 -7.947 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.859 -0.554 -8.983 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.945 -1.956 -8.416 1.00 0.00 H new ATOM 108 N VAL A 76 -1.528 3.103 -5.417 1.00 0.00 N ATOM 109 CA VAL A 76 -1.208 4.330 -4.636 1.00 0.00 C ATOM 110 C VAL A 76 -0.493 5.327 -5.545 1.00 0.00 C ATOM 111 O VAL A 76 -1.005 6.391 -5.831 1.00 0.00 O ATOM 112 CB VAL A 76 -0.307 3.950 -3.460 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.009 5.195 -2.620 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.019 2.900 -2.590 1.00 0.00 C ATOM 0 H VAL A 76 -0.786 2.403 -5.447 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.122 4.785 -4.255 1.00 0.00 H new ATOM 0 HB VAL A 76 0.628 3.536 -3.837 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.633 4.923 -1.782 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.495 5.938 -3.237 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.943 5.611 -2.242 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.378 2.628 -1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.954 3.314 -2.213 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.229 2.014 -3.189 1.00 0.00 H new ATOM 124 N ASN A 77 0.677 4.993 -6.024 1.00 0.00 N ATOM 125 CA ASN A 77 1.388 5.934 -6.932 1.00 0.00 C ATOM 126 C ASN A 77 0.429 6.323 -8.058 1.00 0.00 C ATOM 127 O ASN A 77 0.589 7.327 -8.724 1.00 0.00 O ATOM 128 CB ASN A 77 2.648 5.260 -7.497 1.00 0.00 C ATOM 129 CG ASN A 77 2.292 4.295 -8.634 1.00 0.00 C ATOM 130 OD1 ASN A 77 1.106 3.756 -8.670 1.00 0.00 O flip ATOM 131 ND2 ASN A 77 3.103 4.032 -9.499 1.00 0.00 N flip ATOM 0 H ASN A 77 1.165 4.119 -5.827 1.00 0.00 H new ATOM 0 HA ASN A 77 1.700 6.828 -6.391 1.00 0.00 H new ATOM 0 HB2 ASN A 77 3.338 6.020 -7.863 1.00 0.00 H new ATOM 0 HB3 ASN A 77 3.162 4.718 -6.703 1.00 0.00 H new ATOM 0 HD21 ASN A 77 4.032 4.453 -9.472 1.00 0.00 H new ATOM 0 HD22 ASN A 77 2.855 3.390 -10.252 1.00 0.00 H new ATOM 138 N LEU A 78 -0.575 5.517 -8.265 1.00 0.00 N ATOM 139 CA LEU A 78 -1.573 5.811 -9.330 1.00 0.00 C ATOM 140 C LEU A 78 -2.641 6.761 -8.772 1.00 0.00 C ATOM 141 O LEU A 78 -2.740 7.905 -9.170 1.00 0.00 O ATOM 142 CB LEU A 78 -2.229 4.497 -9.780 1.00 0.00 C ATOM 143 CG LEU A 78 -3.194 4.742 -10.954 1.00 0.00 C ATOM 144 CD1 LEU A 78 -2.413 5.013 -12.249 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.069 3.498 -11.143 1.00 0.00 C ATOM 0 H LEU A 78 -0.748 4.661 -7.738 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.082 6.281 -10.182 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.460 3.785 -10.078 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -2.770 4.051 -8.946 1.00 0.00 H new ATOM 0 HG LEU A 78 -3.812 5.612 -10.731 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -3.113 5.184 -13.067 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -1.786 5.895 -12.118 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.785 4.153 -12.482 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -4.757 3.660 -11.973 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.436 2.637 -11.359 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.637 3.311 -10.232 1.00 0.00 H new ATOM 157 N LEU A 79 -3.449 6.292 -7.860 1.00 0.00 N ATOM 158 CA LEU A 79 -4.523 7.155 -7.291 1.00 0.00 C ATOM 159 C LEU A 79 -3.967 8.532 -6.907 1.00 0.00 C ATOM 160 O LEU A 79 -4.718 9.446 -6.633 1.00 0.00 O ATOM 161 CB LEU A 79 -5.111 6.474 -6.046 1.00 0.00 C ATOM 162 CG LEU A 79 -6.495 7.070 -5.707 1.00 0.00 C ATOM 163 CD1 LEU A 79 -7.588 6.377 -6.530 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.793 6.865 -4.217 1.00 0.00 C ATOM 0 H LEU A 79 -3.411 5.345 -7.483 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.299 7.293 -8.044 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -5.203 5.402 -6.220 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.436 6.603 -5.200 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.483 8.134 -5.943 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -8.558 6.807 -6.281 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -7.389 6.520 -7.592 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -7.594 5.311 -6.302 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.770 7.286 -3.980 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -6.793 5.799 -3.989 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -6.029 7.364 -3.621 1.00 0.00 H new ATOM 176 N ILE A 80 -2.665 8.702 -6.885 1.00 0.00 N ATOM 177 CA ILE A 80 -2.095 10.034 -6.510 1.00 0.00 C ATOM 178 C ILE A 80 -1.810 10.845 -7.779 1.00 0.00 C ATOM 179 O ILE A 80 -2.298 11.943 -7.925 1.00 0.00 O ATOM 180 CB ILE A 80 -0.822 9.849 -5.636 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.629 11.065 -4.717 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.436 9.676 -6.487 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.627 12.354 -5.543 1.00 0.00 C ATOM 0 H ILE A 80 -1.978 7.982 -7.109 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.817 10.590 -5.912 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.969 8.945 -5.046 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -1.427 11.100 -3.975 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.310 10.972 -4.171 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.301 9.550 -5.836 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.328 8.796 -7.121 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.577 10.558 -7.111 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -0.490 13.210 -4.882 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.187 12.321 -6.267 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -1.577 12.451 -6.069 1.00 0.00 H new ATOM 195 N GLN A 81 -1.045 10.332 -8.707 1.00 0.00 N ATOM 196 CA GLN A 81 -0.776 11.132 -9.941 1.00 0.00 C ATOM 197 C GLN A 81 -2.097 11.512 -10.620 1.00 0.00 C ATOM 198 O GLN A 81 -2.159 12.471 -11.365 1.00 0.00 O ATOM 199 CB GLN A 81 0.124 10.363 -10.923 1.00 0.00 C ATOM 200 CG GLN A 81 -0.354 8.918 -11.088 1.00 0.00 C ATOM 201 CD GLN A 81 -1.503 8.849 -12.085 1.00 0.00 C ATOM 202 OE1 GLN A 81 -2.636 8.347 -11.695 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 -1.371 9.254 -13.223 1.00 0.00 N flip ATOM 0 H GLN A 81 -0.603 9.414 -8.668 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.250 12.040 -9.646 1.00 0.00 H new ATOM 0 HB2 GLN A 81 0.122 10.863 -11.891 1.00 0.00 H new ATOM 0 HB3 GLN A 81 1.152 10.371 -10.562 1.00 0.00 H new ATOM 0 HG2 GLN A 81 0.471 8.292 -11.430 1.00 0.00 H new ATOM 0 HG3 GLN A 81 -0.676 8.523 -10.125 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -0.479 9.647 -13.524 1.00 0.00 H new ATOM 0 HE22 GLN A 81 -2.152 9.201 -13.877 1.00 0.00 H new ATOM 212 N GLN A 82 -3.163 10.791 -10.362 1.00 0.00 N ATOM 213 CA GLN A 82 -4.476 11.152 -10.992 1.00 0.00 C ATOM 214 C GLN A 82 -5.258 12.056 -10.041 1.00 0.00 C ATOM 215 O GLN A 82 -5.759 13.094 -10.426 1.00 0.00 O ATOM 216 CB GLN A 82 -5.305 9.888 -11.275 1.00 0.00 C ATOM 217 CG GLN A 82 -5.500 9.061 -9.984 1.00 0.00 C ATOM 218 CD GLN A 82 -6.803 9.458 -9.271 1.00 0.00 C ATOM 219 OE1 GLN A 82 -7.255 8.763 -8.384 1.00 0.00 O ATOM 220 NE2 GLN A 82 -7.429 10.549 -9.622 1.00 0.00 N ATOM 0 H GLN A 82 -3.183 9.976 -9.749 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.283 11.668 -11.933 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -6.276 10.168 -11.683 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -4.805 9.281 -12.030 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -5.523 7.999 -10.228 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -4.653 9.217 -9.316 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -7.053 11.136 -10.367 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.294 10.814 -9.151 1.00 0.00 H new