USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 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 10 ASN : amide:sc= 0.35 K(o=0.75,f=-0.89) USER MOD Set 1.2: A 17 THR OG1 : rot -111:sc= 0.4 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N GLY A 6 6.884 7.918 0.366 1.00 0.00 N ATOM 84 CA GLY A 6 7.937 7.879 1.377 1.00 0.00 C ATOM 85 C GLY A 6 8.450 6.455 1.568 1.00 0.00 C ATOM 86 O GLY A 6 9.450 6.231 2.251 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.759 8.530 1.078 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.554 8.263 2.323 1.00 0.00 H new ATOM 90 N TYR A 7 7.760 5.499 0.948 1.00 0.00 N ATOM 91 CA TYR A 7 8.148 4.096 1.037 1.00 0.00 C ATOM 92 C TYR A 7 8.519 3.562 -0.342 1.00 0.00 C ATOM 93 O TYR A 7 7.871 3.890 -1.337 1.00 0.00 O ATOM 94 CB TYR A 7 6.998 3.268 1.619 1.00 0.00 C ATOM 95 CG TYR A 7 6.870 3.547 3.098 1.00 0.00 C ATOM 96 CD1 TYR A 7 6.370 4.778 3.543 1.00 0.00 C ATOM 97 CD2 TYR A 7 7.249 2.572 4.027 1.00 0.00 C ATOM 98 CE1 TYR A 7 6.257 5.033 4.916 1.00 0.00 C ATOM 99 CE2 TYR A 7 7.135 2.824 5.397 1.00 0.00 C ATOM 100 CZ TYR A 7 6.641 4.055 5.842 1.00 0.00 C ATOM 101 OH TYR A 7 6.528 4.307 7.195 1.00 0.00 O ATOM 0 H TYR A 7 6.931 5.672 0.380 1.00 0.00 H new ATOM 0 HA TYR A 7 9.015 4.016 1.693 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.066 3.514 1.110 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.181 2.206 1.454 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.072 5.530 2.828 1.00 0.00 H new ATOM 0 HD2 TYR A 7 7.631 1.622 3.684 1.00 0.00 H new ATOM 0 HE1 TYR A 7 5.874 5.983 5.260 1.00 0.00 H new ATOM 0 HE2 TYR A 7 7.428 2.069 6.112 1.00 0.00 H new ATOM 0 HH TYR A 7 6.836 3.526 7.700 1.00 0.00 H new ATOM 111 N ALA A 8 9.562 2.742 -0.389 1.00 0.00 N ATOM 112 CA ALA A 8 10.017 2.163 -1.648 1.00 0.00 C ATOM 113 C ALA A 8 9.790 0.657 -1.651 1.00 0.00 C ATOM 114 O ALA A 8 10.103 -0.029 -0.678 1.00 0.00 O ATOM 115 CB ALA A 8 11.506 2.456 -1.851 1.00 0.00 C ATOM 0 H ALA A 8 10.107 2.463 0.427 1.00 0.00 H new ATOM 0 HA ALA A 8 9.446 2.610 -2.462 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.837 2.020 -2.793 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.665 3.534 -1.874 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.077 2.023 -1.030 1.00 0.00 H new ATOM 121 N TYR A 9 9.240 0.149 -2.747 1.00 0.00 N ATOM 122 CA TYR A 9 8.972 -1.279 -2.859 1.00 0.00 C ATOM 123 C TYR A 9 10.263 -2.081 -2.791 1.00 0.00 C ATOM 124 O TYR A 9 11.228 -1.781 -3.494 1.00 0.00 O ATOM 125 CB TYR A 9 8.263 -1.585 -4.177 1.00 0.00 C ATOM 126 CG TYR A 9 8.033 -3.075 -4.277 1.00 0.00 C ATOM 127 CD1 TYR A 9 7.044 -3.680 -3.493 1.00 0.00 C ATOM 128 CD2 TYR A 9 8.806 -3.852 -5.153 1.00 0.00 C ATOM 129 CE1 TYR A 9 6.825 -5.060 -3.583 1.00 0.00 C ATOM 130 CE2 TYR A 9 8.585 -5.231 -5.241 1.00 0.00 C ATOM 131 CZ TYR A 9 7.594 -5.835 -4.457 1.00 0.00 C ATOM 132 OH TYR A 9 7.378 -7.195 -4.546 1.00 0.00 O ATOM 0 H TYR A 9 8.973 0.699 -3.564 1.00 0.00 H new ATOM 0 HA TYR A 9 8.332 -1.563 -2.024 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.313 -1.053 -4.226 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.865 -1.240 -5.017 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.449 -3.082 -2.818 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.570 -3.387 -5.758 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.062 -5.526 -2.977 1.00 0.00 H new ATOM 0 HE2 TYR A 9 9.180 -5.830 -5.915 1.00 0.00 H new ATOM 0 HH TYR A 9 7.996 -7.582 -5.200 1.00 0.00 H new ATOM 142 N ASN A 10 10.262 -3.113 -1.953 1.00 0.00 N ATOM 143 CA ASN A 10 11.427 -3.974 -1.809 1.00 0.00 C ATOM 144 C ASN A 10 11.113 -5.386 -2.314 1.00 0.00 C ATOM 145 O ASN A 10 10.304 -6.086 -1.706 1.00 0.00 O ATOM 146 CB ASN A 10 11.843 -4.058 -0.343 1.00 0.00 C ATOM 147 CG ASN A 10 13.058 -3.176 -0.106 1.00 0.00 C ATOM 148 OD1 ASN A 10 12.951 -1.951 -0.105 1.00 0.00 O ATOM 149 ND2 ASN A 10 14.219 -3.736 0.081 1.00 0.00 N ATOM 0 H ASN A 10 9.469 -3.372 -1.366 1.00 0.00 H new ATOM 0 HA ASN A 10 12.239 -3.547 -2.398 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.020 -3.741 0.298 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.073 -5.090 -0.078 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.046 -3.158 0.229 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.301 -4.753 0.079 1.00 0.00 H new ATOM 156 N PRO A 11 11.709 -5.831 -3.401 1.00 0.00 N ATOM 157 CA PRO A 11 11.432 -7.191 -3.934 1.00 0.00 C ATOM 158 C PRO A 11 12.081 -8.268 -3.074 1.00 0.00 C ATOM 159 O PRO A 11 11.555 -9.373 -2.939 1.00 0.00 O ATOM 160 CB PRO A 11 12.009 -7.160 -5.351 1.00 0.00 C ATOM 161 CG PRO A 11 13.056 -6.097 -5.343 1.00 0.00 C ATOM 162 CD PRO A 11 12.707 -5.116 -4.220 1.00 0.00 C ATOM 0 HA PRO A 11 10.370 -7.436 -3.931 1.00 0.00 H new ATOM 0 HB2 PRO A 11 12.435 -8.126 -5.620 1.00 0.00 H new ATOM 0 HB3 PRO A 11 11.233 -6.939 -6.084 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.042 -6.531 -5.180 1.00 0.00 H new ATOM 0 HG3 PRO A 11 13.089 -5.584 -6.304 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.588 -4.855 -3.634 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.301 -4.186 -4.618 1.00 0.00 H new ATOM 170 N VAL A 12 13.222 -7.929 -2.483 1.00 0.00 N ATOM 171 CA VAL A 12 13.934 -8.864 -1.623 1.00 0.00 C ATOM 172 C VAL A 12 13.104 -9.184 -0.382 1.00 0.00 C ATOM 173 O VAL A 12 12.993 -10.342 0.019 1.00 0.00 O ATOM 174 CB VAL A 12 15.277 -8.268 -1.200 1.00 0.00 C ATOM 175 CG1 VAL A 12 15.914 -9.155 -0.129 1.00 0.00 C ATOM 176 CG2 VAL A 12 16.204 -8.192 -2.415 1.00 0.00 C ATOM 0 H VAL A 12 13.671 -7.018 -2.584 1.00 0.00 H new ATOM 0 HA VAL A 12 14.106 -9.784 -2.181 1.00 0.00 H new ATOM 0 HB VAL A 12 15.120 -7.267 -0.797 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.871 -8.730 0.173 1.00 0.00 H new ATOM 0 HG12 VAL A 12 15.253 -9.212 0.736 1.00 0.00 H new ATOM 0 HG13 VAL A 12 16.072 -10.156 -0.532 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.162 -7.767 -2.116 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.360 -9.193 -2.816 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.751 -7.561 -3.180 1.00 0.00 H new ATOM 186 N LEU A 13 12.529 -8.146 0.224 1.00 0.00 N ATOM 187 CA LEU A 13 11.720 -8.330 1.423 1.00 0.00 C ATOM 188 C LEU A 13 10.290 -8.719 1.043 1.00 0.00 C ATOM 189 O LEU A 13 9.575 -9.340 1.830 1.00 0.00 O ATOM 190 CB LEU A 13 11.703 -7.041 2.250 1.00 0.00 C ATOM 191 CG LEU A 13 13.137 -6.617 2.590 1.00 0.00 C ATOM 192 CD1 LEU A 13 13.106 -5.316 3.396 1.00 0.00 C ATOM 193 CD2 LEU A 13 13.823 -7.709 3.415 1.00 0.00 C ATOM 0 H LEU A 13 12.608 -7.180 -0.093 1.00 0.00 H new ATOM 0 HA LEU A 13 12.159 -9.131 2.019 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.203 -6.248 1.693 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.133 -7.195 3.167 1.00 0.00 H new ATOM 0 HG LEU A 13 13.693 -6.464 1.665 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.125 -5.014 3.638 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.626 -4.534 2.807 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.545 -5.472 4.317 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.841 -7.400 3.652 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.268 -7.870 4.339 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.849 -8.636 2.842 1.00 0.00 H new ATOM 205 N GLY A 14 9.890 -8.360 -0.175 1.00 0.00 N ATOM 206 CA GLY A 14 8.554 -8.691 -0.665 1.00 0.00 C ATOM 207 C GLY A 14 7.496 -7.681 -0.212 1.00 0.00 C ATOM 208 O GLY A 14 6.315 -7.843 -0.523 1.00 0.00 O ATOM 0 H GLY A 14 10.468 -7.843 -0.837 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.570 -8.732 -1.754 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.277 -9.685 -0.313 1.00 0.00 H new ATOM 212 N ILE A 15 7.910 -6.647 0.515 1.00 0.00 N ATOM 213 CA ILE A 15 6.961 -5.634 0.984 1.00 0.00 C ATOM 214 C ILE A 15 7.541 -4.230 0.838 1.00 0.00 C ATOM 215 O ILE A 15 8.682 -4.058 0.406 1.00 0.00 O ATOM 216 CB ILE A 15 6.553 -5.906 2.444 1.00 0.00 C ATOM 217 CG1 ILE A 15 7.547 -5.270 3.435 1.00 0.00 C ATOM 218 CG2 ILE A 15 6.500 -7.415 2.683 1.00 0.00 C ATOM 219 CD1 ILE A 15 8.982 -5.688 3.104 1.00 0.00 C ATOM 0 H ILE A 15 8.879 -6.487 0.790 1.00 0.00 H new ATOM 0 HA ILE A 15 6.068 -5.695 0.361 1.00 0.00 H new ATOM 0 HB ILE A 15 5.572 -5.460 2.610 1.00 0.00 H new ATOM 0 HG12 ILE A 15 7.461 -4.184 3.397 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.300 -5.574 4.452 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.211 -7.610 3.716 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.769 -7.864 2.011 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.482 -7.848 2.493 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.668 -5.228 3.815 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.068 -6.773 3.166 1.00 0.00 H new ATOM 0 HD13 ILE A 15 9.233 -5.361 2.095 1.00 0.00 H new ATOM 231 N CYS A 16 6.744 -3.225 1.194 1.00 0.00 N ATOM 232 CA CYS A 16 7.187 -1.838 1.095 1.00 0.00 C ATOM 233 C CYS A 16 7.939 -1.435 2.361 1.00 0.00 C ATOM 234 O CYS A 16 7.515 -1.764 3.470 1.00 0.00 O ATOM 235 CB CYS A 16 5.976 -0.914 0.918 1.00 0.00 C ATOM 236 SG CYS A 16 5.026 -1.411 -0.543 1.00 0.00 S ATOM 0 H CYS A 16 5.796 -3.344 1.551 1.00 0.00 H new ATOM 0 HA CYS A 16 7.849 -1.746 0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.344 -0.956 1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.308 0.119 0.812 1.00 0.00 H new ATOM 0 HG CYS A 16 4.001 -0.624 -0.683 1.00 0.00 H new ATOM 241 N THR A 17 9.052 -0.722 2.192 1.00 0.00 N ATOM 242 CA THR A 17 9.849 -0.280 3.335 1.00 0.00 C ATOM 243 C THR A 17 10.114 1.219 3.261 1.00 0.00 C ATOM 244 O THR A 17 10.099 1.809 2.181 1.00 0.00 O ATOM 245 CB THR A 17 11.179 -1.036 3.373 1.00 0.00 C ATOM 246 OG1 THR A 17 11.901 -0.781 2.177 1.00 0.00 O ATOM 247 CG2 THR A 17 10.908 -2.535 3.504 1.00 0.00 C ATOM 0 H THR A 17 9.420 -0.440 1.283 1.00 0.00 H new ATOM 0 HA THR A 17 9.287 -0.491 4.245 1.00 0.00 H new ATOM 0 HB THR A 17 11.767 -0.701 4.227 1.00 0.00 H new ATOM 0 HG1 THR A 17 11.934 -1.596 1.634 1.00 0.00 H new ATOM 0 HG21 THR A 17 11.855 -3.075 3.531 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.355 -2.726 4.424 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.321 -2.875 2.651 1.00 0.00 H new ATOM 255 N ILE A 18 10.339 1.829 4.418 1.00 0.00 N ATOM 256 CA ILE A 18 10.588 3.263 4.481 1.00 0.00 C ATOM 257 C ILE A 18 11.993 3.585 3.987 1.00 0.00 C ATOM 258 O ILE A 18 12.904 2.765 4.099 1.00 0.00 O ATOM 259 CB ILE A 18 10.426 3.756 5.923 1.00 0.00 C ATOM 260 CG1 ILE A 18 10.101 5.256 5.931 1.00 0.00 C ATOM 261 CG2 ILE A 18 11.728 3.520 6.690 1.00 0.00 C ATOM 262 CD1 ILE A 18 9.780 5.699 7.359 1.00 0.00 C ATOM 0 H ILE A 18 10.354 1.356 5.321 1.00 0.00 H new ATOM 0 HA ILE A 18 9.866 3.768 3.839 1.00 0.00 H new ATOM 0 HB ILE A 18 9.612 3.208 6.397 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.946 5.824 5.544 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.253 5.459 5.276 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.614 3.870 7.716 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.960 2.455 6.694 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.539 4.066 6.208 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.549 6.764 7.366 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.921 5.139 7.729 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.641 5.510 8.001 1.00 0.00 H new