USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -100:sc= 1.26 USER MOD Single : A 14 ASN : amide:sc= 1.12 K(o=1.1,f=-0.049) USER MOD ----------------------------------------------------------------- ATOM 46 N LEU A 3 -13.245 2.102 2.005 1.00 0.00 N ATOM 47 CA LEU A 3 -12.271 1.277 2.704 1.00 0.00 C ATOM 48 C LEU A 3 -11.443 0.453 1.743 1.00 0.00 C ATOM 49 O LEU A 3 -10.301 0.116 2.041 1.00 0.00 O ATOM 50 CB LEU A 3 -12.935 0.368 3.739 1.00 0.00 C ATOM 51 CG LEU A 3 -14.261 -0.277 3.327 1.00 0.00 C ATOM 52 CD1 LEU A 3 -14.035 -1.461 2.403 1.00 0.00 C ATOM 53 CD2 LEU A 3 -15.027 -0.710 4.555 1.00 0.00 C ATOM 0 HA LEU A 3 -11.605 1.962 3.229 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.234 -0.426 3.996 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.105 0.949 4.645 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.845 0.465 2.782 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.996 -1.897 2.129 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.518 -1.127 1.503 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.429 -2.210 2.913 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.969 -1.168 4.253 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.435 -1.433 5.117 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.230 0.158 5.182 1.00 0.00 H new ATOM 65 N ILE A 4 -12.014 0.131 0.596 1.00 0.00 N ATOM 66 CA ILE A 4 -11.285 -0.616 -0.409 1.00 0.00 C ATOM 67 C ILE A 4 -10.033 0.151 -0.833 1.00 0.00 C ATOM 68 O ILE A 4 -8.957 -0.424 -0.968 1.00 0.00 O ATOM 69 CB ILE A 4 -12.154 -0.927 -1.647 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.366 -1.775 -1.252 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.335 -1.638 -2.716 1.00 0.00 C ATOM 72 CD1 ILE A 4 -13.011 -3.126 -0.664 1.00 0.00 C ATOM 0 H ILE A 4 -12.971 0.373 0.340 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.998 -1.567 0.040 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.510 0.017 -2.059 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.963 -1.221 -0.528 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.992 -1.927 -2.131 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.967 -1.848 -3.579 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.504 -1.002 -3.021 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -10.947 -2.574 -2.315 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -13.925 -3.664 -0.411 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.441 -3.702 -1.393 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.412 -2.985 0.236 1.00 0.00 H new ATOM 84 N HIS A 5 -10.169 1.462 -1.000 1.00 0.00 N ATOM 85 CA HIS A 5 -9.032 2.301 -1.368 1.00 0.00 C ATOM 86 C HIS A 5 -8.070 2.439 -0.196 1.00 0.00 C ATOM 87 O HIS A 5 -6.860 2.570 -0.386 1.00 0.00 O ATOM 88 CB HIS A 5 -9.491 3.690 -1.827 1.00 0.00 C ATOM 89 CG HIS A 5 -10.053 3.722 -3.213 1.00 0.00 C ATOM 90 ND1 HIS A 5 -9.564 4.546 -4.204 1.00 0.00 N ATOM 91 CD2 HIS A 5 -11.079 3.039 -3.769 1.00 0.00 C ATOM 92 CE1 HIS A 5 -10.267 4.369 -5.305 1.00 0.00 C ATOM 93 NE2 HIS A 5 -11.191 3.459 -5.069 1.00 0.00 N ATOM 0 H HIS A 5 -11.049 1.965 -0.887 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.519 1.816 -2.198 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.245 4.059 -1.132 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.646 4.376 -1.774 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.696 2.300 -3.280 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.112 4.883 -6.242 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.878 3.122 -5.744 1.00 0.00 H new ATOM 102 N ALA A 6 -8.616 2.400 1.014 1.00 0.00 N ATOM 103 CA ALA A 6 -7.812 2.513 2.221 1.00 0.00 C ATOM 104 C ALA A 6 -6.942 1.276 2.418 1.00 0.00 C ATOM 105 O ALA A 6 -5.731 1.384 2.618 1.00 0.00 O ATOM 106 CB ALA A 6 -8.704 2.737 3.433 1.00 0.00 C ATOM 0 H ALA A 6 -9.616 2.291 1.183 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.152 3.373 2.110 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.088 2.819 4.328 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.275 3.656 3.300 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.389 1.896 3.541 1.00 0.00 H new ATOM 112 N VAL A 7 -7.558 0.098 2.350 1.00 0.00 N ATOM 113 CA VAL A 7 -6.826 -1.147 2.533 1.00 0.00 C ATOM 114 C VAL A 7 -5.860 -1.388 1.371 1.00 0.00 C ATOM 115 O VAL A 7 -4.763 -1.902 1.572 1.00 0.00 O ATOM 116 CB VAL A 7 -7.774 -2.359 2.711 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.712 -2.503 1.528 1.00 0.00 C ATOM 118 CG2 VAL A 7 -6.983 -3.642 2.931 1.00 0.00 C ATOM 0 H VAL A 7 -8.555 -0.018 2.171 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.249 -1.046 3.452 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.380 -2.176 3.598 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.364 -3.362 1.683 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.317 -1.601 1.431 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.130 -2.649 0.618 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.672 -4.478 3.053 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.340 -3.825 2.070 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.371 -3.543 3.827 1.00 0.00 H new ATOM 128 N ARG A 8 -6.256 -0.994 0.161 1.00 0.00 N ATOM 129 CA ARG A 8 -5.370 -1.081 -0.988 1.00 0.00 C ATOM 130 C ARG A 8 -4.140 -0.212 -0.780 1.00 0.00 C ATOM 131 O ARG A 8 -3.012 -0.698 -0.855 1.00 0.00 O ATOM 132 CB ARG A 8 -6.095 -0.675 -2.271 1.00 0.00 C ATOM 133 CG ARG A 8 -6.590 -1.858 -3.087 1.00 0.00 C ATOM 134 CD ARG A 8 -7.582 -2.713 -2.316 1.00 0.00 C ATOM 135 NE ARG A 8 -8.024 -3.871 -3.090 1.00 0.00 N ATOM 136 CZ ARG A 8 -8.749 -4.870 -2.590 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.135 -4.849 -1.319 1.00 0.00 N ATOM 138 NH2 ARG A 8 -9.093 -5.890 -3.361 1.00 0.00 N ATOM 0 H ARG A 8 -7.180 -0.614 -0.043 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.052 -2.119 -1.090 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.943 -0.040 -2.014 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.423 -0.076 -2.885 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.059 -1.495 -4.001 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.740 -2.471 -3.387 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.123 -3.052 -1.387 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.447 -2.108 -2.043 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.761 -3.917 -4.074 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.876 -4.065 -0.720 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.690 -5.617 -0.942 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.803 -5.911 -4.339 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.648 -6.655 -2.977 1.00 0.00 H new ATOM 152 N GLY A 9 -4.368 1.063 -0.488 1.00 0.00 N ATOM 153 CA GLY A 9 -3.270 1.982 -0.237 1.00 0.00 C ATOM 154 C GLY A 9 -2.368 1.497 0.879 1.00 0.00 C ATOM 155 O GLY A 9 -1.165 1.758 0.877 1.00 0.00 O ATOM 0 H GLY A 9 -5.297 1.480 -0.420 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.685 2.105 -1.148 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.670 2.963 0.020 1.00 0.00 H new ATOM 159 N TYR A 10 -2.958 0.776 1.827 1.00 0.00 N ATOM 160 CA TYR A 10 -2.217 0.186 2.932 1.00 0.00 C ATOM 161 C TYR A 10 -1.096 -0.724 2.431 1.00 0.00 C ATOM 162 O TYR A 10 0.077 -0.480 2.709 1.00 0.00 O ATOM 163 CB TYR A 10 -3.171 -0.587 3.850 1.00 0.00 C ATOM 164 CG TYR A 10 -2.488 -1.578 4.767 1.00 0.00 C ATOM 165 CD1 TYR A 10 -1.598 -1.156 5.745 1.00 0.00 C ATOM 166 CD2 TYR A 10 -2.741 -2.938 4.651 1.00 0.00 C ATOM 167 CE1 TYR A 10 -0.972 -2.062 6.576 1.00 0.00 C ATOM 168 CE2 TYR A 10 -2.118 -3.852 5.479 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.236 -3.407 6.442 1.00 0.00 C ATOM 170 OH TYR A 10 -0.608 -4.310 7.270 1.00 0.00 O ATOM 0 H TYR A 10 -3.960 0.586 1.850 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.754 0.993 3.500 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.730 0.126 4.457 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.896 -1.119 3.235 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.392 -0.102 5.857 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.436 -3.287 3.902 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.278 -1.718 7.328 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.320 -4.908 5.373 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.903 -5.218 7.048 1.00 0.00 H new ATOM 180 N TRP A 11 -1.443 -1.763 1.680 1.00 0.00 N ATOM 181 CA TRP A 11 -0.435 -2.722 1.251 1.00 0.00 C ATOM 182 C TRP A 11 0.388 -2.182 0.093 1.00 0.00 C ATOM 183 O TRP A 11 1.579 -2.464 -0.009 1.00 0.00 O ATOM 184 CB TRP A 11 -1.051 -4.085 0.904 1.00 0.00 C ATOM 185 CG TRP A 11 -2.039 -4.090 -0.223 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.376 -3.854 -0.132 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.778 -4.392 -1.600 1.00 0.00 C ATOM 188 NE1 TRP A 11 -3.963 -3.979 -1.365 1.00 0.00 N ATOM 189 CE2 TRP A 11 -3.005 -4.307 -2.284 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.627 -4.720 -2.321 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -3.113 -4.541 -3.653 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.736 -4.953 -3.679 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.971 -4.861 -4.333 1.00 0.00 C ATOM 0 H TRP A 11 -2.392 -1.960 1.362 1.00 0.00 H new ATOM 0 HA TRP A 11 0.237 -2.876 2.095 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.244 -4.774 0.657 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.543 -4.477 1.794 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.899 -3.604 0.779 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.955 -3.848 -1.565 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.330 -4.790 -1.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -4.065 -4.472 -4.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.147 -5.211 -4.246 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.022 -5.047 -5.396 1.00 0.00 H new ATOM 204 N LEU A 12 -0.233 -1.373 -0.753 1.00 0.00 N ATOM 205 CA LEU A 12 0.447 -0.805 -1.911 1.00 0.00 C ATOM 206 C LEU A 12 1.634 0.061 -1.504 1.00 0.00 C ATOM 207 O LEU A 12 2.584 0.207 -2.263 1.00 0.00 O ATOM 208 CB LEU A 12 -0.535 0.013 -2.741 1.00 0.00 C ATOM 209 CG LEU A 12 -1.579 -0.814 -3.483 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.675 0.081 -4.038 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.926 -1.600 -4.608 1.00 0.00 C ATOM 0 H LEU A 12 -1.210 -1.094 -0.660 1.00 0.00 H new ATOM 0 HA LEU A 12 0.831 -1.632 -2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.047 0.717 -2.085 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.025 0.603 -3.466 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.027 -1.514 -2.778 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.410 -0.528 -4.564 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.162 0.611 -3.219 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.240 0.803 -4.729 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.683 -2.186 -5.129 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.455 -0.910 -5.308 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.171 -2.268 -4.194 1.00 0.00 H new ATOM 223 N THR A 13 1.569 0.643 -0.316 1.00 0.00 N ATOM 224 CA THR A 13 2.660 1.468 0.186 1.00 0.00 C ATOM 225 C THR A 13 3.662 0.655 1.010 1.00 0.00 C ATOM 226 O THR A 13 4.799 1.081 1.220 1.00 0.00 O ATOM 227 CB THR A 13 2.125 2.632 1.041 1.00 0.00 C ATOM 228 OG1 THR A 13 1.201 2.139 2.020 1.00 0.00 O ATOM 229 CG2 THR A 13 1.440 3.669 0.167 1.00 0.00 C ATOM 0 H THR A 13 0.774 0.560 0.318 1.00 0.00 H new ATOM 0 HA THR A 13 3.175 1.867 -0.688 1.00 0.00 H new ATOM 0 HB THR A 13 2.969 3.103 1.546 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.284 2.296 1.713 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.069 4.483 0.790 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.153 4.063 -0.557 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.605 3.207 -0.360 1.00 0.00 H new ATOM 237 N ASN A 14 3.243 -0.521 1.460 1.00 0.00 N ATOM 238 CA ASN A 14 4.050 -1.318 2.387 1.00 0.00 C ATOM 239 C ASN A 14 4.811 -2.443 1.701 1.00 0.00 C ATOM 240 O ASN A 14 5.871 -2.849 2.171 1.00 0.00 O ATOM 241 CB ASN A 14 3.173 -1.893 3.489 1.00 0.00 C ATOM 242 CG ASN A 14 3.018 -0.947 4.664 1.00 0.00 C ATOM 243 OD1 ASN A 14 3.840 -0.944 5.583 1.00 0.00 O ATOM 244 ND2 ASN A 14 1.968 -0.145 4.654 1.00 0.00 N ATOM 0 H ASN A 14 2.353 -0.946 1.202 1.00 0.00 H new ATOM 0 HA ASN A 14 4.791 -0.641 2.811 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.189 -2.125 3.081 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.603 -2.832 3.838 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.816 0.506 5.425 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.310 -0.177 3.876 1.00 0.00 H new