USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=0 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 Set 1.1: A 77 ASN : amide:sc= -4.39! C(o=-9.7!,f=-7.5!) USER MOD Set 1.2: A 81 GLN : amide:sc= -5.27! C(o=-9.7!,f=-6.2!) USER MOD Single : A 75 GLN : amide:sc= -4.6! C(o=-4.6!,f=-3.2!) USER MOD Single : A 82 GLN : amide:sc= -3.29! C(o=-3.3!,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 1.035 -2.448 -3.633 1.00 0.00 N ATOM 62 CA VAL A 72 0.202 -1.286 -3.246 1.00 0.00 C ATOM 63 C VAL A 72 0.663 -0.047 -4.014 1.00 0.00 C ATOM 64 O VAL A 72 -0.135 0.691 -4.556 1.00 0.00 O ATOM 65 CB VAL A 72 0.356 -1.056 -1.744 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.119 -2.299 -0.990 1.00 0.00 C ATOM 67 CG2 VAL A 72 1.830 -0.788 -1.409 1.00 0.00 C ATOM 0 HA VAL A 72 -0.844 -1.477 -3.484 1.00 0.00 H new ATOM 0 HB VAL A 72 -0.243 -0.195 -1.447 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -0.010 -2.138 0.082 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.167 -2.488 -1.224 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.481 -3.158 -1.290 1.00 0.00 H new ATOM 0 HG21 VAL A 72 1.935 -0.624 -0.337 1.00 0.00 H new ATOM 0 HG22 VAL A 72 2.433 -1.646 -1.706 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.170 0.097 -1.946 1.00 0.00 H new ATOM 77 N GLY A 73 1.945 0.187 -4.075 1.00 0.00 N ATOM 78 CA GLY A 73 2.449 1.381 -4.812 1.00 0.00 C ATOM 79 C GLY A 73 1.787 1.446 -6.188 1.00 0.00 C ATOM 80 O GLY A 73 1.820 2.457 -6.857 1.00 0.00 O ATOM 0 H GLY A 73 2.665 -0.396 -3.647 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.231 2.288 -4.248 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.532 1.325 -4.920 1.00 0.00 H new ATOM 84 N GLY A 74 1.184 0.372 -6.614 1.00 0.00 N ATOM 85 CA GLY A 74 0.520 0.373 -7.947 1.00 0.00 C ATOM 86 C GLY A 74 -0.769 1.197 -7.882 1.00 0.00 C ATOM 87 O GLY A 74 -0.990 2.084 -8.685 1.00 0.00 O ATOM 0 H GLY A 74 1.122 -0.506 -6.098 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.191 0.789 -8.698 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.295 -0.649 -8.252 1.00 0.00 H new ATOM 91 N GLN A 75 -1.625 0.913 -6.934 1.00 0.00 N ATOM 92 CA GLN A 75 -2.898 1.676 -6.824 1.00 0.00 C ATOM 93 C GLN A 75 -2.649 2.977 -6.067 1.00 0.00 C ATOM 94 O GLN A 75 -3.143 4.024 -6.433 1.00 0.00 O ATOM 95 CB GLN A 75 -3.932 0.842 -6.067 1.00 0.00 C ATOM 96 CG GLN A 75 -4.343 -0.357 -6.922 1.00 0.00 C ATOM 97 CD GLN A 75 -3.161 -1.320 -7.041 1.00 0.00 C ATOM 98 OE1 GLN A 75 -2.963 -2.163 -6.189 1.00 0.00 O ATOM 99 NE2 GLN A 75 -2.359 -1.226 -8.065 1.00 0.00 N ATOM 0 H GLN A 75 -1.494 0.184 -6.232 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.271 1.900 -7.823 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.516 0.501 -5.119 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.805 1.451 -5.832 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.196 -0.864 -6.472 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.656 -0.023 -7.911 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.526 -0.518 -8.780 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.565 -1.860 -8.151 1.00 0.00 H new ATOM 108 N VAL A 76 -1.883 2.918 -5.016 1.00 0.00 N ATOM 109 CA VAL A 76 -1.597 4.149 -4.234 1.00 0.00 C ATOM 110 C VAL A 76 -0.990 5.191 -5.167 1.00 0.00 C ATOM 111 O VAL A 76 -1.450 6.313 -5.250 1.00 0.00 O ATOM 112 CB VAL A 76 -0.615 3.819 -3.112 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.431 5.044 -2.215 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.166 2.653 -2.285 1.00 0.00 C ATOM 0 H VAL A 76 -1.442 2.068 -4.664 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.516 4.540 -3.797 1.00 0.00 H new ATOM 0 HB VAL A 76 0.348 3.540 -3.539 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.270 4.807 -1.415 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.040 5.872 -2.806 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.391 5.327 -1.784 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.468 2.414 -1.483 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.128 2.933 -1.857 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.294 1.781 -2.926 1.00 0.00 H new ATOM 124 N ASN A 77 0.034 4.825 -5.884 1.00 0.00 N ATOM 125 CA ASN A 77 0.656 5.789 -6.823 1.00 0.00 C ATOM 126 C ASN A 77 -0.384 6.188 -7.868 1.00 0.00 C ATOM 127 O ASN A 77 -0.656 7.349 -8.082 1.00 0.00 O ATOM 128 CB ASN A 77 1.855 5.139 -7.515 1.00 0.00 C ATOM 129 CG ASN A 77 2.619 6.195 -8.315 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.994 5.963 -9.447 1.00 0.00 O ATOM 131 ND2 ASN A 77 2.870 7.355 -7.770 1.00 0.00 N ATOM 0 H ASN A 77 0.465 3.901 -5.859 1.00 0.00 H new ATOM 0 HA ASN A 77 0.998 6.669 -6.279 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.512 4.683 -6.774 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.518 4.341 -8.176 1.00 0.00 H new ATOM 0 HD21 ASN A 77 3.380 8.065 -8.295 1.00 0.00 H new ATOM 0 HD22 ASN A 77 2.556 7.551 -6.820 1.00 0.00 H new ATOM 138 N LEU A 78 -0.980 5.227 -8.514 1.00 0.00 N ATOM 139 CA LEU A 78 -2.011 5.550 -9.538 1.00 0.00 C ATOM 140 C LEU A 78 -3.031 6.523 -8.935 1.00 0.00 C ATOM 141 O LEU A 78 -3.599 7.347 -9.625 1.00 0.00 O ATOM 142 CB LEU A 78 -2.713 4.252 -9.956 1.00 0.00 C ATOM 143 CG LEU A 78 -3.729 4.521 -11.080 1.00 0.00 C ATOM 144 CD1 LEU A 78 -3.001 4.918 -12.378 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.553 3.247 -11.322 1.00 0.00 C ATOM 0 H LEU A 78 -0.798 4.233 -8.378 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.547 6.012 -10.410 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.974 3.525 -10.293 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.221 3.814 -9.097 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.384 5.340 -10.784 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -3.733 5.105 -13.163 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -2.416 5.821 -12.205 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -2.338 4.109 -12.685 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.276 3.427 -12.117 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.888 2.434 -11.613 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -5.080 2.975 -10.407 1.00 0.00 H new ATOM 157 N LEU A 79 -3.276 6.425 -7.656 1.00 0.00 N ATOM 158 CA LEU A 79 -4.265 7.326 -7.010 1.00 0.00 C ATOM 159 C LEU A 79 -3.674 8.731 -6.826 1.00 0.00 C ATOM 160 O LEU A 79 -4.388 9.711 -6.829 1.00 0.00 O ATOM 161 CB LEU A 79 -4.651 6.740 -5.640 1.00 0.00 C ATOM 162 CG LEU A 79 -6.043 7.246 -5.209 1.00 0.00 C ATOM 163 CD1 LEU A 79 -7.137 6.364 -5.824 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.160 7.189 -3.683 1.00 0.00 C ATOM 0 H LEU A 79 -2.829 5.755 -7.030 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.148 7.405 -7.645 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.653 5.651 -5.691 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -3.908 7.023 -4.894 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.166 8.273 -5.554 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -8.116 6.729 -5.514 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -7.064 6.399 -6.911 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -7.009 5.336 -5.485 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.144 7.547 -3.380 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -6.028 6.161 -3.346 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -5.391 7.819 -3.235 1.00 0.00 H new ATOM 176 N ILE A 80 -2.381 8.843 -6.649 1.00 0.00 N ATOM 177 CA ILE A 80 -1.769 10.190 -6.446 1.00 0.00 C ATOM 178 C ILE A 80 -1.545 10.863 -7.809 1.00 0.00 C ATOM 179 O ILE A 80 -1.401 12.060 -7.910 1.00 0.00 O ATOM 180 CB ILE A 80 -0.436 10.021 -5.663 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.200 11.225 -4.730 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.765 9.867 -6.613 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.215 12.537 -5.522 1.00 0.00 C ATOM 0 H ILE A 80 -1.725 8.062 -6.636 1.00 0.00 H new ATOM 0 HA ILE A 80 -2.432 10.831 -5.865 1.00 0.00 H new ATOM 0 HB ILE A 80 -0.524 9.111 -5.069 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -0.971 11.251 -3.960 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.757 11.114 -4.220 1.00 0.00 H new ATOM 0 HG21 ILE A 80 1.678 9.751 -6.029 1.00 0.00 H new ATOM 0 HG22 ILE A 80 0.622 8.988 -7.241 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.847 10.753 -7.243 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -0.047 13.373 -4.844 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.573 12.516 -6.275 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -1.182 12.656 -6.011 1.00 0.00 H new ATOM 195 N GLN A 81 -1.513 10.101 -8.863 1.00 0.00 N ATOM 196 CA GLN A 81 -1.288 10.699 -10.211 1.00 0.00 C ATOM 197 C GLN A 81 -2.626 11.068 -10.860 1.00 0.00 C ATOM 198 O GLN A 81 -2.730 12.049 -11.569 1.00 0.00 O ATOM 199 CB GLN A 81 -0.561 9.677 -11.093 1.00 0.00 C ATOM 200 CG GLN A 81 0.927 9.589 -10.686 1.00 0.00 C ATOM 201 CD GLN A 81 1.452 8.168 -10.924 1.00 0.00 C ATOM 202 OE1 GLN A 81 2.293 7.951 -11.773 1.00 0.00 O ATOM 203 NE2 GLN A 81 0.985 7.187 -10.199 1.00 0.00 N ATOM 0 H GLN A 81 -1.633 9.088 -8.852 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.687 11.602 -10.107 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -1.032 8.699 -10.994 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -0.643 9.965 -12.141 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.513 10.304 -11.263 1.00 0.00 H new ATOM 0 HG3 GLN A 81 1.042 9.857 -9.636 1.00 0.00 H new ATOM 0 HE21 GLN A 81 0.279 7.371 -9.486 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.327 6.237 -10.345 1.00 0.00 H new ATOM 212 N GLN A 82 -3.650 10.288 -10.638 1.00 0.00 N ATOM 213 CA GLN A 82 -4.971 10.593 -11.252 1.00 0.00 C ATOM 214 C GLN A 82 -5.732 11.561 -10.333 1.00 0.00 C ATOM 215 O GLN A 82 -6.438 12.436 -10.790 1.00 0.00 O ATOM 216 CB GLN A 82 -5.724 9.250 -11.447 1.00 0.00 C ATOM 217 CG GLN A 82 -7.216 9.363 -11.105 1.00 0.00 C ATOM 218 CD GLN A 82 -7.849 10.497 -11.916 1.00 0.00 C ATOM 219 OE1 GLN A 82 -7.491 10.719 -13.056 1.00 0.00 O ATOM 220 NE2 GLN A 82 -8.781 11.231 -11.371 1.00 0.00 N ATOM 0 H GLN A 82 -3.627 9.451 -10.056 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.869 11.076 -12.224 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -5.614 8.921 -12.481 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -5.267 8.485 -10.819 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -7.721 8.422 -11.323 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -7.341 9.552 -10.039 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -9.082 11.045 -10.414 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.208 11.990 -11.902 1.00 0.00 H new