USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.0141 K(o=-0.014,f=-1.4) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.0226 X(o=-0.023,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -3.068 -6.023 -4.718 1.00 0.00 N ATOM 35 CA LYS A 3 -2.659 -5.216 -3.546 1.00 0.00 C ATOM 36 C LYS A 3 -3.870 -4.491 -2.917 1.00 0.00 C ATOM 37 O LYS A 3 -4.317 -4.875 -1.836 1.00 0.00 O ATOM 38 CB LYS A 3 -1.469 -4.299 -3.927 1.00 0.00 C ATOM 39 CG LYS A 3 -1.559 -3.563 -5.281 1.00 0.00 C ATOM 40 CD LYS A 3 -0.256 -2.813 -5.598 1.00 0.00 C ATOM 41 CE LYS A 3 -0.321 -2.239 -7.024 1.00 0.00 C ATOM 42 NZ LYS A 3 0.970 -1.624 -7.438 1.00 0.00 N ATOM 0 HA LYS A 3 -2.291 -5.866 -2.752 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.352 -3.552 -3.142 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.562 -4.904 -3.929 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.770 -4.281 -6.074 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.390 -2.858 -5.260 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.104 -2.008 -4.878 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.595 -3.488 -5.506 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.585 -3.033 -7.723 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.112 -1.491 -7.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.882 -1.250 -8.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.210 -0.849 -6.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.721 -2.343 -7.412 1.00 0.00 H new ATOM 52 N ALA A 4 -4.442 -3.508 -3.620 1.00 0.00 N ATOM 53 CA ALA A 4 -5.718 -2.850 -3.307 1.00 0.00 C ATOM 54 C ALA A 4 -6.328 -2.245 -4.589 1.00 0.00 C ATOM 55 O ALA A 4 -5.587 -1.841 -5.489 1.00 0.00 O ATOM 56 CB ALA A 4 -5.540 -1.799 -2.195 1.00 0.00 C ATOM 0 H ALA A 4 -4.009 -3.131 -4.463 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.417 -3.594 -2.925 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.500 -1.327 -1.983 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.167 -2.284 -1.293 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.828 -1.041 -2.521 1.00 0.00 H new ATOM 62 N GLY A 5 -7.661 -2.142 -4.666 1.00 0.00 N ATOM 63 CA GLY A 5 -8.367 -1.572 -5.833 1.00 0.00 C ATOM 64 C GLY A 5 -8.186 -0.054 -5.947 1.00 0.00 C ATOM 65 O GLY A 5 -8.010 0.470 -7.047 1.00 0.00 O ATOM 0 H GLY A 5 -8.286 -2.451 -3.922 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.000 -2.047 -6.743 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.430 -1.803 -5.759 1.00 0.00 H new ATOM 69 N VAL A 6 -8.163 0.635 -4.802 1.00 0.00 N ATOM 70 CA VAL A 6 -7.788 2.065 -4.679 1.00 0.00 C ATOM 71 C VAL A 6 -6.318 2.335 -5.048 1.00 0.00 C ATOM 72 O VAL A 6 -5.995 3.399 -5.578 1.00 0.00 O ATOM 73 CB VAL A 6 -8.034 2.609 -3.252 1.00 0.00 C ATOM 74 CG1 VAL A 6 -9.532 2.883 -3.033 1.00 0.00 C ATOM 75 CG2 VAL A 6 -7.508 1.693 -2.128 1.00 0.00 C ATOM 0 H VAL A 6 -8.409 0.212 -3.907 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.432 2.583 -5.390 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.462 3.535 -3.190 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.688 3.265 -2.024 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.877 3.620 -3.758 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.094 1.958 -3.161 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.720 2.147 -1.160 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.000 0.722 -2.190 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.432 1.562 -2.239 1.00 0.00 H new ATOM 85 N GLY A 7 -5.439 1.363 -4.779 1.00 0.00 N ATOM 86 CA GLY A 7 -4.001 1.376 -5.078 1.00 0.00 C ATOM 87 C GLY A 7 -3.166 0.918 -3.884 1.00 0.00 C ATOM 88 O GLY A 7 -2.695 -0.221 -3.856 1.00 0.00 O ATOM 0 H GLY A 7 -5.727 0.498 -4.322 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.802 0.727 -5.931 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.699 2.383 -5.367 1.00 0.00 H new ATOM 92 N GLN A 8 -2.992 1.799 -2.897 1.00 0.00 N ATOM 93 CA GLN A 8 -2.114 1.598 -1.734 1.00 0.00 C ATOM 94 C GLN A 8 -2.735 2.143 -0.417 1.00 0.00 C ATOM 95 O GLN A 8 -2.030 2.266 0.590 1.00 0.00 O ATOM 96 CB GLN A 8 -0.719 2.196 -2.046 1.00 0.00 C ATOM 97 CG GLN A 8 0.140 1.338 -3.008 1.00 0.00 C ATOM 98 CD GLN A 8 0.169 1.808 -4.470 1.00 0.00 C ATOM 99 OE1 GLN A 8 -0.746 2.427 -5.002 1.00 0.00 O ATOM 100 NE2 GLN A 8 1.246 1.545 -5.192 1.00 0.00 N ATOM 0 H GLN A 8 -3.470 2.700 -2.881 1.00 0.00 H new ATOM 0 HA GLN A 8 -1.996 0.529 -1.557 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -0.850 3.187 -2.480 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -0.175 2.327 -1.111 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.163 1.316 -2.632 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -0.231 0.313 -2.982 1.00 0.00 H new ATOM 0 HE21 GLN A 8 2.024 1.032 -4.778 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.298 1.855 -6.162 1.00 0.00 H new ATOM 120 N TRP A 10 -4.675 1.179 2.339 1.00 0.00 N ATOM 121 CA TRP A 10 -5.050 0.059 3.212 1.00 0.00 C ATOM 122 C TRP A 10 -3.955 -0.287 4.251 1.00 0.00 C ATOM 123 O TRP A 10 -3.029 0.487 4.495 1.00 0.00 O ATOM 124 CB TRP A 10 -5.408 -1.155 2.331 1.00 0.00 C ATOM 125 CG TRP A 10 -4.269 -1.723 1.540 1.00 0.00 C ATOM 126 CD1 TRP A 10 -3.774 -1.173 0.416 1.00 0.00 C ATOM 127 CD2 TRP A 10 -3.431 -2.891 1.793 1.00 0.00 C ATOM 128 NE1 TRP A 10 -2.787 -1.977 -0.112 1.00 0.00 N ATOM 129 CE2 TRP A 10 -2.523 -3.040 0.711 1.00 0.00 C ATOM 130 CE3 TRP A 10 -3.300 -3.811 2.847 1.00 0.00 C ATOM 131 CZ2 TRP A 10 -1.581 -4.068 0.663 1.00 0.00 C ATOM 132 CZ3 TRP A 10 -2.300 -4.809 2.843 1.00 0.00 C ATOM 133 CH2 TRP A 10 -1.447 -4.947 1.742 1.00 0.00 C ATOM 0 HA TRP A 10 -5.919 0.354 3.801 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -5.815 -1.940 2.969 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.200 -0.863 1.641 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.103 -0.237 -0.011 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.315 -1.803 -0.999 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.982 -3.754 3.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -0.954 -4.185 -0.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.193 -5.468 3.692 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -0.695 -5.722 1.726 1.00 0.00 H new ATOM 143 N LYS A 11 -4.071 -1.480 4.856 1.00 0.00 N ATOM 144 CA LYS A 11 -3.207 -2.046 5.913 1.00 0.00 C ATOM 145 C LYS A 11 -1.687 -1.904 5.649 1.00 0.00 C ATOM 146 O LYS A 11 -0.932 -1.566 6.564 1.00 0.00 O ATOM 147 CB LYS A 11 -3.566 -3.529 6.213 1.00 0.00 C ATOM 148 CG LYS A 11 -5.060 -3.927 6.111 1.00 0.00 C ATOM 149 CD LYS A 11 -5.282 -5.445 5.975 1.00 0.00 C ATOM 150 CE LYS A 11 -4.930 -6.006 4.575 1.00 0.00 C ATOM 151 NZ LYS A 11 -5.344 -7.430 4.437 1.00 0.00 N ATOM 0 H LYS A 11 -4.823 -2.122 4.604 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.417 -1.438 6.793 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.000 -4.160 5.527 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.221 -3.764 7.220 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.585 -3.569 6.997 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.504 -3.424 5.252 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.680 -5.959 6.724 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.325 -5.671 6.195 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.421 -5.407 3.808 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.856 -5.920 4.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.093 -7.774 3.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.856 -8.004 5.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.372 -7.507 4.573 1.00 0.00 H new ATOM 161 N GLU A 12 -1.266 -2.163 4.401 1.00 0.00 N ATOM 162 CA GLU A 12 0.109 -2.301 3.896 1.00 0.00 C ATOM 163 C GLU A 12 1.115 -2.839 4.940 1.00 0.00 C ATOM 164 O GLU A 12 1.196 -4.048 5.162 1.00 0.00 O ATOM 165 CB GLU A 12 0.598 -0.994 3.245 1.00 0.00 C ATOM 166 CG GLU A 12 -0.096 -0.627 1.932 1.00 0.00 C ATOM 167 CD GLU A 12 0.777 0.364 1.142 1.00 0.00 C ATOM 168 OE1 GLU A 12 1.128 1.447 1.672 1.00 0.00 O ATOM 169 OE2 GLU A 12 1.175 0.030 0.001 1.00 0.00 O ATOM 0 H GLU A 12 -1.943 -2.293 3.650 1.00 0.00 H new ATOM 0 HA GLU A 12 0.066 -3.071 3.125 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.457 -0.178 3.954 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.669 -1.076 3.062 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.271 -1.525 1.339 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.071 -0.185 2.136 1.00 0.00 H new ATOM 174 N ASN A 13 1.887 -1.939 5.566 1.00 0.00 N ATOM 175 CA ASN A 13 3.044 -2.223 6.425 1.00 0.00 C ATOM 176 C ASN A 13 3.418 -1.002 7.304 1.00 0.00 C ATOM 177 O ASN A 13 4.599 -0.724 7.529 1.00 0.00 O ATOM 178 CB ASN A 13 4.209 -2.731 5.540 1.00 0.00 C ATOM 179 CG ASN A 13 4.479 -1.856 4.312 1.00 0.00 C ATOM 180 OD1 ASN A 13 4.339 -2.297 3.175 1.00 0.00 O ATOM 181 ND2 ASN A 13 4.842 -0.597 4.481 1.00 0.00 N ATOM 0 H ASN A 13 1.710 -0.938 5.481 1.00 0.00 H new ATOM 0 HA ASN A 13 2.796 -3.011 7.136 1.00 0.00 H new ATOM 0 HB2 ASN A 13 5.115 -2.784 6.143 1.00 0.00 H new ATOM 0 HB3 ASN A 13 3.986 -3.746 5.210 1.00 0.00 H new ATOM 0 HD21 ASN A 13 5.004 0.000 3.670 1.00 0.00 H new ATOM 0 HD22 ASN A 13 4.961 -0.222 5.422 1.00 0.00 H new ATOM 187 N SER A 14 2.424 -0.230 7.760 1.00 0.00 N ATOM 188 CA SER A 14 2.623 1.050 8.472 1.00 0.00 C ATOM 189 C SER A 14 1.759 1.166 9.747 1.00 0.00 C ATOM 190 O SER A 14 0.659 0.602 9.786 1.00 0.00 O ATOM 191 CB SER A 14 2.263 2.236 7.552 1.00 0.00 C ATOM 192 OG SER A 14 3.035 2.219 6.354 1.00 0.00 O ATOM 0 H SER A 14 1.441 -0.476 7.646 1.00 0.00 H new ATOM 0 HA SER A 14 3.674 1.076 8.758 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.202 2.197 7.304 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.432 3.173 8.082 1.00 0.00 H new ATOM 0 HG SER A 14 2.783 2.981 5.792 1.00 0.00 H new ATOM 197 N PRO A 15 2.202 1.943 10.763 1.00 0.00 N ATOM 198 CA PRO A 15 1.383 2.304 11.923 1.00 0.00 C ATOM 199 C PRO A 15 0.374 3.426 11.615 1.00 0.00 C ATOM 200 O PRO A 15 -0.542 3.640 12.406 1.00 0.00 O ATOM 201 CB PRO A 15 2.390 2.758 12.984 1.00 0.00 C ATOM 202 CG PRO A 15 3.518 3.376 12.160 1.00 0.00 C ATOM 203 CD PRO A 15 3.547 2.500 10.909 1.00 0.00 C ATOM 0 HA PRO A 15 0.774 1.460 12.247 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.951 3.482 13.671 1.00 0.00 H new ATOM 0 HB3 PRO A 15 2.744 1.921 13.586 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.316 4.419 11.918 1.00 0.00 H new ATOM 0 HG3 PRO A 15 4.468 3.350 12.693 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.822 3.085 10.032 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.287 1.706 11.008 1.00 0.00 H new ATOM 208 N LEU A 16 0.574 4.165 10.503 1.00 0.00 N ATOM 209 CA LEU A 16 -0.255 5.254 9.929 1.00 0.00 C ATOM 210 C LEU A 16 -0.668 6.382 10.889 1.00 0.00 C ATOM 211 O LEU A 16 -1.584 7.168 10.649 1.00 0.00 O ATOM 212 CB LEU A 16 -1.406 4.675 9.110 1.00 0.00 C ATOM 213 CG LEU A 16 -2.579 4.084 9.920 1.00 0.00 C ATOM 214 CD1 LEU A 16 -3.926 4.657 9.455 1.00 0.00 C ATOM 215 CD2 LEU A 16 -2.621 2.551 9.828 1.00 0.00 C ATOM 0 H LEU A 16 1.399 4.000 9.927 1.00 0.00 H new ATOM 0 HA LEU A 16 0.406 5.795 9.252 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.796 5.460 8.462 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.008 3.895 8.461 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.410 4.367 10.959 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.731 4.220 10.046 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.926 5.739 9.586 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.079 4.419 8.402 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.461 2.174 10.412 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.740 2.252 8.787 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.692 2.137 10.220 1.00 0.00 H new ATOM 226 N ASN A 17 0.061 6.413 11.991 1.00 0.00 N ATOM 227 CA ASN A 17 0.050 7.383 13.091 1.00 0.00 C ATOM 228 C ASN A 17 -1.146 7.199 14.062 1.00 0.00 C ATOM 229 O ASN A 17 -1.639 8.169 14.646 1.00 0.00 O ATOM 230 CB ASN A 17 0.255 8.819 12.550 1.00 0.00 C ATOM 231 CG ASN A 17 1.453 9.492 13.211 1.00 0.00 C ATOM 232 OD1 ASN A 17 1.319 10.358 14.069 1.00 0.00 O ATOM 233 ND2 ASN A 17 2.658 9.091 12.839 1.00 0.00 N ATOM 0 H ASN A 17 0.753 5.683 12.163 1.00 0.00 H new ATOM 0 HA ASN A 17 0.907 7.183 13.734 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.403 8.786 11.471 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.643 9.410 12.731 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.487 9.503 13.267 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.758 8.370 12.124 1.00 0.00 H new ATOM 239 N VAL A 18 -1.606 5.951 14.254 1.00 0.00 N ATOM 240 CA VAL A 18 -2.659 5.583 15.238 1.00 0.00 C ATOM 241 C VAL A 18 -2.298 6.022 16.674 1.00 0.00 C ATOM 242 O VAL A 18 -3.186 6.415 17.432 1.00 0.00 O ATOM 243 CB VAL A 18 -2.950 4.058 15.197 1.00 0.00 C ATOM 244 CG1 VAL A 18 -3.793 3.531 16.373 1.00 0.00 C ATOM 245 CG2 VAL A 18 -3.694 3.695 13.900 1.00 0.00 C ATOM 0 H VAL A 18 -1.256 5.151 13.726 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.561 6.122 14.949 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.968 3.588 15.259 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.945 2.458 16.259 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.272 3.727 17.310 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.759 4.035 16.383 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.893 2.623 13.882 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.637 4.240 13.857 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.080 3.964 13.041 1.00 0.00 H new ATOM 255 N SER A 19 -1.004 6.003 17.032 1.00 0.00 N ATOM 256 CA SER A 19 -0.463 6.395 18.349 1.00 0.00 C ATOM 257 C SER A 19 1.040 6.725 18.318 1.00 0.00 C ATOM 258 O SER A 19 1.517 7.380 19.273 1.00 0.00 O ATOM 259 CB SER A 19 -0.770 5.326 19.410 1.00 0.00 C ATOM 260 OG SER A 19 -0.219 4.067 19.038 1.00 0.00 O ATOM 261 OXT SER A 19 1.736 6.379 17.331 1.00 0.00 O ATOM 0 H SER A 19 -0.274 5.702 16.387 1.00 0.00 H new ATOM 0 HA SER A 19 -0.971 7.319 18.624 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.362 5.636 20.372 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.849 5.232 19.536 1.00 0.00 H new ATOM 0 HG SER A 19 -0.425 3.403 19.728 1.00 0.00 H new