USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 1 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -2.69! C(o=-2.7!,f=-4.1!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.138 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 1.689 9.373 -7.520 1.00 0.00 N ATOM 2 CA ASN A 1 1.910 7.898 -7.522 1.00 0.00 C ATOM 3 C ASN A 1 2.090 7.388 -6.090 1.00 0.00 C ATOM 4 O ASN A 1 2.515 8.111 -5.212 1.00 0.00 O ATOM 5 CB ASN A 1 3.192 7.690 -8.330 1.00 0.00 C ATOM 6 CG ASN A 1 3.026 6.477 -9.248 1.00 0.00 C ATOM 7 OD1 ASN A 1 3.502 5.402 -8.945 1.00 0.00 O ATOM 8 ND2 ASN A 1 2.366 6.606 -10.367 1.00 0.00 N ATOM 0 H1 ASN A 1 1.568 9.707 -8.497 1.00 0.00 H new ATOM 0 H2 ASN A 1 0.835 9.595 -6.970 1.00 0.00 H new ATOM 0 H3 ASN A 1 2.510 9.846 -7.091 1.00 0.00 H new ATOM 0 HA ASN A 1 1.067 7.355 -7.949 1.00 0.00 H new ATOM 0 HB2 ASN A 1 3.410 8.579 -8.921 1.00 0.00 H new ATOM 0 HB3 ASN A 1 4.037 7.538 -7.658 1.00 0.00 H new ATOM 0 HD21 ASN A 1 2.250 5.804 -10.986 1.00 0.00 H new ATOM 0 HD22 ASN A 1 1.966 7.509 -10.622 1.00 0.00 H new ATOM 17 N ASP A 2 1.768 6.146 -5.846 1.00 0.00 N ATOM 18 CA ASP A 2 1.922 5.594 -4.470 1.00 0.00 C ATOM 19 C ASP A 2 1.464 4.132 -4.431 1.00 0.00 C ATOM 20 O ASP A 2 0.431 3.810 -3.879 1.00 0.00 O ATOM 21 CB ASP A 2 1.021 6.463 -3.591 1.00 0.00 C ATOM 22 CG ASP A 2 1.818 6.965 -2.386 1.00 0.00 C ATOM 23 OD1 ASP A 2 2.674 7.813 -2.578 1.00 0.00 O ATOM 24 OD2 ASP A 2 1.560 6.492 -1.291 1.00 0.00 O ATOM 0 H ASP A 2 1.406 5.491 -6.539 1.00 0.00 H new ATOM 0 HA ASP A 2 2.958 5.610 -4.132 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.639 7.307 -4.165 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.158 5.888 -3.256 1.00 0.00 H new ATOM 29 N ASP A 3 2.226 3.247 -5.010 1.00 0.00 N ATOM 30 CA ASP A 3 1.837 1.807 -5.004 1.00 0.00 C ATOM 31 C ASP A 3 2.666 1.040 -3.970 1.00 0.00 C ATOM 32 O ASP A 3 3.778 0.627 -4.234 1.00 0.00 O ATOM 33 CB ASP A 3 2.141 1.307 -6.415 1.00 0.00 C ATOM 34 CG ASP A 3 1.648 -0.134 -6.564 1.00 0.00 C ATOM 35 OD1 ASP A 3 0.466 -0.312 -6.810 1.00 0.00 O ATOM 36 OD2 ASP A 3 2.460 -1.034 -6.428 1.00 0.00 O ATOM 0 H ASP A 3 3.102 3.457 -5.488 1.00 0.00 H new ATOM 0 HA ASP A 3 0.789 1.663 -4.740 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.655 1.947 -7.151 1.00 0.00 H new ATOM 0 HB3 ASP A 3 3.213 1.357 -6.607 1.00 0.00 H new ATOM 41 N CYS A 4 2.133 0.848 -2.795 1.00 0.00 N ATOM 42 CA CYS A 4 2.887 0.110 -1.741 1.00 0.00 C ATOM 43 C CYS A 4 3.495 -1.171 -2.318 1.00 0.00 C ATOM 44 O CYS A 4 3.118 -1.628 -3.379 1.00 0.00 O ATOM 45 CB CYS A 4 1.847 -0.229 -0.676 1.00 0.00 C ATOM 46 SG CYS A 4 0.522 -1.213 -1.422 1.00 0.00 S ATOM 0 H CYS A 4 1.206 1.171 -2.518 1.00 0.00 H new ATOM 0 HA CYS A 4 3.711 0.699 -1.338 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.312 -0.783 0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.438 0.686 -0.247 1.00 0.00 H new ATOM 51 N GLU A 5 4.431 -1.757 -1.623 1.00 0.00 N ATOM 52 CA GLU A 5 5.062 -3.011 -2.124 1.00 0.00 C ATOM 53 C GLU A 5 4.379 -4.227 -1.492 1.00 0.00 C ATOM 54 O GLU A 5 3.867 -5.091 -2.176 1.00 0.00 O ATOM 55 CB GLU A 5 6.523 -2.924 -1.682 1.00 0.00 C ATOM 56 CG GLU A 5 7.245 -4.222 -2.046 1.00 0.00 C ATOM 57 CD GLU A 5 8.436 -4.422 -1.107 1.00 0.00 C ATOM 58 OE1 GLU A 5 8.207 -4.648 0.070 1.00 0.00 O ATOM 59 OE2 GLU A 5 9.559 -4.348 -1.581 1.00 0.00 O ATOM 0 H GLU A 5 4.787 -1.421 -0.728 1.00 0.00 H new ATOM 0 HA GLU A 5 4.972 -3.119 -3.205 1.00 0.00 H new ATOM 0 HB2 GLU A 5 7.010 -2.077 -2.165 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.579 -2.754 -0.607 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.560 -5.066 -1.967 1.00 0.00 H new ATOM 0 HG3 GLU A 5 7.586 -4.183 -3.081 1.00 0.00 H new ATOM 66 N LEU A 6 4.363 -4.297 -0.189 1.00 0.00 N ATOM 67 CA LEU A 6 3.709 -5.452 0.490 1.00 0.00 C ATOM 68 C LEU A 6 2.682 -4.949 1.509 1.00 0.00 C ATOM 69 O LEU A 6 2.579 -5.461 2.605 1.00 0.00 O ATOM 70 CB LEU A 6 4.844 -6.194 1.194 1.00 0.00 C ATOM 71 CG LEU A 6 4.830 -7.665 0.773 1.00 0.00 C ATOM 72 CD1 LEU A 6 6.248 -8.106 0.406 1.00 0.00 C ATOM 73 CD2 LEU A 6 4.315 -8.521 1.933 1.00 0.00 C ATOM 0 H LEU A 6 4.775 -3.604 0.436 1.00 0.00 H new ATOM 0 HA LEU A 6 3.176 -6.096 -0.209 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.802 -5.741 0.939 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.730 -6.113 2.275 1.00 0.00 H new ATOM 0 HG LEU A 6 4.177 -7.789 -0.091 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.237 -9.154 0.106 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.617 -7.496 -0.419 1.00 0.00 H new ATOM 0 HD13 LEU A 6 6.902 -7.982 1.269 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.304 -9.569 1.635 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.969 -8.396 2.796 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.304 -8.208 2.195 1.00 0.00 H new ATOM 85 N CYS A 7 1.924 -3.946 1.155 1.00 0.00 N ATOM 86 CA CYS A 7 0.907 -3.409 2.103 1.00 0.00 C ATOM 87 C CYS A 7 1.549 -3.157 3.471 1.00 0.00 C ATOM 88 O CYS A 7 1.055 -3.597 4.490 1.00 0.00 O ATOM 89 CB CYS A 7 -0.160 -4.498 2.201 1.00 0.00 C ATOM 90 SG CYS A 7 -1.743 -3.847 1.612 1.00 0.00 S ATOM 0 H CYS A 7 1.965 -3.476 0.251 1.00 0.00 H new ATOM 0 HA CYS A 7 0.486 -2.461 1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.133 -5.364 1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.255 -4.837 3.233 1.00 0.00 H new ATOM 95 N VAL A 8 2.649 -2.455 3.498 1.00 0.00 N ATOM 96 CA VAL A 8 3.327 -2.176 4.796 1.00 0.00 C ATOM 97 C VAL A 8 2.765 -0.899 5.427 1.00 0.00 C ATOM 98 O VAL A 8 3.454 -0.189 6.132 1.00 0.00 O ATOM 99 CB VAL A 8 4.801 -1.991 4.441 1.00 0.00 C ATOM 100 CG1 VAL A 8 5.642 -2.020 5.718 1.00 0.00 C ATOM 101 CG2 VAL A 8 5.246 -3.120 3.510 1.00 0.00 C ATOM 0 H VAL A 8 3.108 -2.062 2.676 1.00 0.00 H new ATOM 0 HA VAL A 8 3.177 -2.979 5.518 1.00 0.00 H new ATOM 0 HB VAL A 8 4.937 -1.032 3.940 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.694 -1.888 5.464 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.325 -1.215 6.381 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.508 -2.978 6.221 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.298 -2.989 3.256 1.00 0.00 H new ATOM 0 HG22 VAL A 8 5.110 -4.079 4.010 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.647 -3.098 2.599 1.00 0.00 H new ATOM 111 N ASN A 9 1.519 -0.603 5.179 1.00 0.00 N ATOM 112 CA ASN A 9 0.915 0.628 5.763 1.00 0.00 C ATOM 113 C ASN A 9 -0.566 0.715 5.387 1.00 0.00 C ATOM 114 O ASN A 9 -0.929 0.605 4.234 1.00 0.00 O ATOM 115 CB ASN A 9 1.696 1.785 5.142 1.00 0.00 C ATOM 116 CG ASN A 9 1.745 1.610 3.623 1.00 0.00 C ATOM 117 OD1 ASN A 9 2.523 0.828 3.114 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.938 2.308 2.872 1.00 0.00 N ATOM 0 H ASN A 9 0.893 -1.160 4.597 1.00 0.00 H new ATOM 0 HA ASN A 9 0.968 0.640 6.852 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.223 2.734 5.394 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.707 1.815 5.548 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.961 2.197 1.858 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.284 2.965 3.299 1.00 0.00 H new ATOM 125 N VAL A 10 -1.421 0.911 6.353 1.00 0.00 N ATOM 126 CA VAL A 10 -2.879 1.007 6.054 1.00 0.00 C ATOM 127 C VAL A 10 -3.168 2.263 5.226 1.00 0.00 C ATOM 128 O VAL A 10 -3.918 3.128 5.631 1.00 0.00 O ATOM 129 CB VAL A 10 -3.558 1.098 7.420 1.00 0.00 C ATOM 130 CG1 VAL A 10 -3.208 2.438 8.073 1.00 0.00 C ATOM 131 CG2 VAL A 10 -5.075 0.995 7.248 1.00 0.00 C ATOM 0 H VAL A 10 -1.173 1.009 7.338 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.239 0.156 5.476 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.210 0.281 8.053 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.691 2.505 9.048 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.128 2.511 8.198 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.555 3.254 7.439 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.557 1.060 8.223 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.426 1.810 6.615 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.325 0.041 6.783 1.00 0.00 H new ATOM 141 N ALA A 11 -2.576 2.367 4.068 1.00 0.00 N ATOM 142 CA ALA A 11 -2.812 3.564 3.211 1.00 0.00 C ATOM 143 C ALA A 11 -2.576 3.208 1.741 1.00 0.00 C ATOM 144 O ALA A 11 -2.173 4.035 0.948 1.00 0.00 O ATOM 145 CB ALA A 11 -1.788 4.596 3.684 1.00 0.00 C ATOM 0 H ALA A 11 -1.938 1.674 3.677 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.833 3.938 3.290 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.896 5.510 3.100 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.954 4.817 4.738 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.782 4.198 3.551 1.00 0.00 H new ATOM 151 N CYS A 12 -2.825 1.981 1.376 1.00 0.00 N ATOM 152 CA CYS A 12 -2.616 1.565 -0.041 1.00 0.00 C ATOM 153 C CYS A 12 -3.867 0.860 -0.573 1.00 0.00 C ATOM 154 O CYS A 12 -4.719 0.435 0.182 1.00 0.00 O ATOM 155 CB CYS A 12 -1.432 0.598 0.005 1.00 0.00 C ATOM 156 SG CYS A 12 -0.989 0.103 -1.678 1.00 0.00 S ATOM 0 H CYS A 12 -3.165 1.247 1.998 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.426 2.412 -0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.580 1.073 0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.689 -0.280 0.598 1.00 0.00 H new ATOM 161 N THR A 13 -3.984 0.732 -1.866 1.00 0.00 N ATOM 162 CA THR A 13 -5.181 0.053 -2.442 1.00 0.00 C ATOM 163 C THR A 13 -4.931 -1.453 -2.551 1.00 0.00 C ATOM 164 O THR A 13 -5.466 -2.119 -3.415 1.00 0.00 O ATOM 165 CB THR A 13 -5.359 0.670 -3.830 1.00 0.00 C ATOM 166 OG1 THR A 13 -4.153 1.316 -4.218 1.00 0.00 O ATOM 167 CG2 THR A 13 -6.497 1.690 -3.796 1.00 0.00 C ATOM 0 H THR A 13 -3.304 1.067 -2.548 1.00 0.00 H new ATOM 0 HA THR A 13 -6.068 0.184 -1.823 1.00 0.00 H new ATOM 0 HB THR A 13 -5.599 -0.114 -4.548 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.265 1.710 -5.108 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.622 2.129 -4.786 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.421 1.194 -3.499 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.260 2.476 -3.079 1.00 0.00 H new ATOM 175 N GLY A 14 -4.123 -1.994 -1.682 1.00 0.00 N ATOM 176 CA GLY A 14 -3.840 -3.456 -1.736 1.00 0.00 C ATOM 177 C GLY A 14 -4.183 -4.093 -0.388 1.00 0.00 C ATOM 178 O GLY A 14 -3.699 -5.154 -0.051 1.00 0.00 O ATOM 0 H GLY A 14 -3.646 -1.487 -0.936 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.425 -3.921 -2.529 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.790 -3.625 -1.973 1.00 0.00 H new ATOM 182 N CYS A 15 -5.016 -3.452 0.385 1.00 0.00 N ATOM 183 CA CYS A 15 -5.389 -4.022 1.712 1.00 0.00 C ATOM 184 C CYS A 15 -6.868 -3.756 2.006 1.00 0.00 C ATOM 185 O CYS A 15 -7.229 -3.315 3.078 1.00 0.00 O ATOM 186 CB CYS A 15 -4.503 -3.291 2.721 1.00 0.00 C ATOM 187 SG CYS A 15 -3.046 -4.302 3.088 1.00 0.00 S ATOM 0 H CYS A 15 -5.454 -2.560 0.156 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.247 -5.102 1.751 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.197 -2.325 2.320 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.062 -3.093 3.636 1.00 0.00 H new ATOM 192 N LEU A 16 -7.728 -4.023 1.059 1.00 0.00 N ATOM 193 CA LEU A 16 -9.182 -3.786 1.285 1.00 0.00 C ATOM 194 C LEU A 16 -9.925 -5.122 1.385 1.00 0.00 C ATOM 195 O LEU A 16 -11.036 -5.198 0.888 1.00 0.00 O ATOM 196 CB LEU A 16 -9.652 -3.001 0.059 1.00 0.00 C ATOM 197 CG LEU A 16 -10.393 -1.742 0.511 1.00 0.00 C ATOM 198 CD1 LEU A 16 -9.673 -0.503 -0.031 1.00 0.00 C ATOM 199 CD2 LEU A 16 -11.826 -1.773 -0.024 1.00 0.00 C ATOM 200 OXT LEU A 16 -9.368 -6.044 1.957 1.00 0.00 O ATOM 0 H LEU A 16 -7.486 -4.394 0.140 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.373 -3.245 2.212 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.798 -2.730 -0.561 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -10.307 -3.621 -0.553 1.00 0.00 H new ATOM 0 HG LEU A 16 -10.412 -1.704 1.600 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.201 0.395 0.291 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -8.652 -0.480 0.350 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.653 -0.541 -1.120 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -12.354 -0.876 0.298 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -11.807 -1.812 -1.113 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -12.339 -2.654 0.361 1.00 0.00 H new TER 212 LEU A 16