USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 85 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 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 102:sc= 0.0761 USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= 0.533 (180deg=0.342) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.0958 X(o=-0.096,f=-0.5) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 5.324 4.725 4.441 1.00 0.00 N ATOM 63 CA GLY A 5 4.818 5.904 5.174 1.00 0.00 C ATOM 64 C GLY A 5 3.599 6.600 4.556 1.00 0.00 C ATOM 65 O GLY A 5 3.000 7.451 5.213 1.00 0.00 O ATOM 0 HA2 GLY A 5 4.562 5.596 6.188 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.625 6.632 5.256 1.00 0.00 H new ATOM 69 N VAL A 6 3.224 6.259 3.315 1.00 0.00 N ATOM 70 CA VAL A 6 2.131 6.932 2.568 1.00 0.00 C ATOM 71 C VAL A 6 0.738 6.734 3.186 1.00 0.00 C ATOM 72 O VAL A 6 -0.078 7.654 3.158 1.00 0.00 O ATOM 73 CB VAL A 6 2.069 6.516 1.078 1.00 0.00 C ATOM 74 CG1 VAL A 6 3.162 7.232 0.268 1.00 0.00 C ATOM 75 CG2 VAL A 6 2.148 4.999 0.829 1.00 0.00 C ATOM 0 H VAL A 6 3.668 5.505 2.791 1.00 0.00 H new ATOM 0 HA VAL A 6 2.392 7.988 2.639 1.00 0.00 H new ATOM 0 HB VAL A 6 1.080 6.826 0.741 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.101 6.925 -0.776 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.020 8.310 0.339 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.142 6.968 0.667 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.097 4.803 -0.242 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.088 4.614 1.224 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.315 4.504 1.328 1.00 0.00 H new ATOM 85 N GLY A 7 0.463 5.546 3.740 1.00 0.00 N ATOM 86 CA GLY A 7 -0.824 5.212 4.376 1.00 0.00 C ATOM 87 C GLY A 7 -1.905 4.780 3.378 1.00 0.00 C ATOM 88 O GLY A 7 -3.063 5.175 3.517 1.00 0.00 O ATOM 0 H GLY A 7 1.134 4.778 3.761 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.666 4.411 5.098 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.180 6.078 4.933 1.00 0.00 H new ATOM 92 N GLN A 8 -1.516 3.995 2.363 1.00 0.00 N ATOM 93 CA GLN A 8 -2.371 3.452 1.291 1.00 0.00 C ATOM 94 C GLN A 8 -2.893 4.509 0.277 1.00 0.00 C ATOM 95 O GLN A 8 -3.831 4.247 -0.467 1.00 0.00 O ATOM 96 CB GLN A 8 -3.450 2.472 1.836 1.00 0.00 C ATOM 97 CG GLN A 8 -3.022 0.986 1.830 1.00 0.00 C ATOM 98 CD GLN A 8 -1.748 0.734 2.644 1.00 0.00 C ATOM 99 OE1 GLN A 8 -0.636 0.803 2.136 1.00 0.00 O ATOM 100 NE2 GLN A 8 -1.849 0.474 3.932 1.00 0.00 N ATOM 0 H GLN A 8 -0.544 3.704 2.260 1.00 0.00 H new ATOM 0 HA GLN A 8 -1.715 2.841 0.671 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -3.704 2.761 2.856 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.356 2.579 1.239 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.832 0.377 2.232 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -2.861 0.663 0.802 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -2.768 0.413 4.369 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.008 0.333 4.491 1.00 0.00 H new ATOM 107 N SER A 9 -2.264 5.680 0.154 1.00 0.00 N ATOM 108 CA SER A 9 -2.698 6.773 -0.757 1.00 0.00 C ATOM 109 C SER A 9 -2.392 6.564 -2.271 1.00 0.00 C ATOM 110 O SER A 9 -2.296 7.534 -3.029 1.00 0.00 O ATOM 111 CB SER A 9 -2.105 8.107 -0.262 1.00 0.00 C ATOM 112 OG SER A 9 -2.459 8.364 1.095 1.00 0.00 O ATOM 0 H SER A 9 -1.425 5.911 0.687 1.00 0.00 H new ATOM 0 HA SER A 9 -3.787 6.777 -0.710 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.019 8.082 -0.357 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.462 8.921 -0.893 1.00 0.00 H new ATOM 0 HG SER A 9 -1.701 8.147 1.677 1.00 0.00 H new ATOM 118 N TRP A 10 -2.206 5.319 -2.731 1.00 0.00 N ATOM 119 CA TRP A 10 -1.760 4.953 -4.090 1.00 0.00 C ATOM 120 C TRP A 10 -2.931 4.711 -5.079 1.00 0.00 C ATOM 121 O TRP A 10 -3.088 5.473 -6.033 1.00 0.00 O ATOM 122 CB TRP A 10 -0.802 3.749 -3.975 1.00 0.00 C ATOM 123 CG TRP A 10 -1.374 2.516 -3.339 1.00 0.00 C ATOM 124 CD1 TRP A 10 -1.627 2.350 -2.027 1.00 0.00 C ATOM 125 CD2 TRP A 10 -1.780 1.264 -3.951 1.00 0.00 C ATOM 126 NE1 TRP A 10 -2.298 1.173 -1.807 1.00 0.00 N ATOM 127 CE2 TRP A 10 -2.390 0.446 -2.960 1.00 0.00 C ATOM 128 CE3 TRP A 10 -1.738 0.753 -5.255 1.00 0.00 C ATOM 129 CZ2 TRP A 10 -2.945 -0.802 -3.236 1.00 0.00 C ATOM 130 CZ3 TRP A 10 -2.236 -0.531 -5.532 1.00 0.00 C ATOM 131 CH2 TRP A 10 -2.843 -1.309 -4.536 1.00 0.00 C ATOM 0 H TRP A 10 -2.368 4.501 -2.143 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.226 5.796 -4.528 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.453 3.490 -4.975 1.00 0.00 H new ATOM 0 HB3 TRP A 10 0.072 4.058 -3.402 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.341 3.047 -1.254 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.676 0.881 -0.906 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.320 1.350 -6.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.444 -1.366 -2.462 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.149 -0.927 -6.533 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.228 -2.290 -4.770 1.00 0.00 H new ATOM 141 N LYS A 11 -3.772 3.691 -4.830 1.00 0.00 N ATOM 142 CA LYS A 11 -5.062 3.416 -5.519 1.00 0.00 C ATOM 143 C LYS A 11 -5.983 2.484 -4.699 1.00 0.00 C ATOM 144 O LYS A 11 -7.196 2.696 -4.677 1.00 0.00 O ATOM 145 CB LYS A 11 -4.893 2.974 -6.998 1.00 0.00 C ATOM 146 CG LYS A 11 -4.476 1.513 -7.208 1.00 0.00 C ATOM 147 CD LYS A 11 -5.630 0.507 -7.353 1.00 0.00 C ATOM 148 CE LYS A 11 -5.142 -0.907 -6.983 1.00 0.00 C ATOM 149 NZ LYS A 11 -6.227 -1.915 -7.127 1.00 0.00 N ATOM 0 H LYS A 11 -3.568 2.998 -4.110 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.580 4.374 -5.575 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.835 3.143 -7.519 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.149 3.617 -7.468 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.854 1.456 -8.101 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.854 1.207 -6.367 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.459 0.796 -6.707 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.005 0.516 -8.376 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.302 -1.182 -7.621 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.776 -0.909 -5.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.812 -2.868 -7.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.868 -1.855 -6.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.761 -1.728 -8.000 1.00 0.00 H new ATOM 159 N GLU A 12 -5.387 1.481 -4.031 1.00 0.00 N ATOM 160 CA GLU A 12 -5.942 0.579 -2.996 1.00 0.00 C ATOM 161 C GLU A 12 -6.526 -0.757 -3.490 1.00 0.00 C ATOM 162 O GLU A 12 -7.062 -0.853 -4.593 1.00 0.00 O ATOM 163 CB GLU A 12 -6.852 1.296 -1.988 1.00 0.00 C ATOM 164 CG GLU A 12 -6.041 2.408 -1.315 1.00 0.00 C ATOM 165 CD GLU A 12 -6.897 3.120 -0.255 1.00 0.00 C ATOM 166 OE1 GLU A 12 -7.070 2.574 0.861 1.00 0.00 O ATOM 167 OE2 GLU A 12 -7.451 4.209 -0.544 1.00 0.00 O ATOM 0 H GLU A 12 -4.410 1.256 -4.217 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.050 0.268 -2.453 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.723 1.714 -2.493 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.222 0.592 -1.243 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -5.149 1.988 -0.851 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -5.703 3.126 -2.063 1.00 0.00 H new ATOM 172 N ASN A 13 -6.360 -1.782 -2.637 1.00 0.00 N ATOM 173 CA ASN A 13 -6.591 -3.232 -2.806 1.00 0.00 C ATOM 174 C ASN A 13 -5.280 -3.933 -3.242 1.00 0.00 C ATOM 175 O ASN A 13 -5.012 -4.068 -4.440 1.00 0.00 O ATOM 176 CB ASN A 13 -7.800 -3.563 -3.707 1.00 0.00 C ATOM 177 CG ASN A 13 -8.160 -5.046 -3.656 1.00 0.00 C ATOM 178 OD1 ASN A 13 -7.954 -5.788 -4.610 1.00 0.00 O ATOM 179 ND2 ASN A 13 -8.711 -5.521 -2.549 1.00 0.00 N ATOM 0 H ASN A 13 -6.018 -1.592 -1.695 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.875 -3.638 -1.835 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.659 -2.970 -3.394 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.575 -3.279 -4.735 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.965 -6.507 -2.488 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.881 -4.901 -1.757 1.00 0.00 H new ATOM 198 N PRO A 15 -1.337 -3.382 -2.044 1.00 0.00 N ATOM 199 CA PRO A 15 -0.217 -2.542 -2.467 1.00 0.00 C ATOM 200 C PRO A 15 1.041 -3.366 -2.748 1.00 0.00 C ATOM 201 O PRO A 15 1.361 -4.301 -2.014 1.00 0.00 O ATOM 202 CB PRO A 15 0.046 -1.538 -1.339 1.00 0.00 C ATOM 203 CG PRO A 15 -0.513 -2.249 -0.105 1.00 0.00 C ATOM 204 CD PRO A 15 -1.655 -3.112 -0.649 1.00 0.00 C ATOM 0 HA PRO A 15 -0.469 -2.035 -3.398 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.109 -1.321 -1.232 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.457 -0.588 -1.519 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.249 -2.858 0.382 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.872 -1.535 0.636 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.744 -4.040 -0.084 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.610 -2.593 -0.562 1.00 0.00 H new ATOM 209 N LEU A 16 1.752 -2.951 -3.805 1.00 0.00 N ATOM 210 CA LEU A 16 3.028 -3.478 -4.309 1.00 0.00 C ATOM 211 C LEU A 16 2.873 -4.885 -4.913 1.00 0.00 C ATOM 212 O LEU A 16 2.499 -5.858 -4.257 1.00 0.00 O ATOM 213 CB LEU A 16 4.124 -3.414 -3.230 1.00 0.00 C ATOM 214 CG LEU A 16 5.577 -3.404 -3.746 1.00 0.00 C ATOM 215 CD1 LEU A 16 5.903 -2.119 -4.530 1.00 0.00 C ATOM 216 CD2 LEU A 16 6.538 -3.521 -2.555 1.00 0.00 C ATOM 0 H LEU A 16 1.422 -2.174 -4.377 1.00 0.00 H new ATOM 0 HA LEU A 16 3.350 -2.833 -5.126 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.965 -2.517 -2.631 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.001 -4.268 -2.564 1.00 0.00 H new ATOM 0 HG LEU A 16 5.695 -4.250 -4.423 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.937 -2.155 -4.874 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.237 -2.038 -5.389 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.767 -1.253 -3.882 1.00 0.00 H new ATOM 0 HD21 LEU A 16 7.567 -3.514 -2.915 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.385 -2.679 -1.880 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.346 -4.453 -2.023 1.00 0.00 H new ATOM 227 N ASN A 17 3.214 -4.965 -6.196 1.00 0.00 N ATOM 228 CA ASN A 17 2.945 -6.138 -7.055 1.00 0.00 C ATOM 229 C ASN A 17 4.092 -6.563 -7.991 1.00 0.00 C ATOM 230 O ASN A 17 3.917 -7.366 -8.909 1.00 0.00 O ATOM 231 CB ASN A 17 1.665 -5.816 -7.839 1.00 0.00 C ATOM 232 CG ASN A 17 0.975 -7.039 -8.450 1.00 0.00 C ATOM 233 OD1 ASN A 17 0.984 -8.137 -7.899 1.00 0.00 O ATOM 234 ND2 ASN A 17 0.335 -6.880 -9.596 1.00 0.00 N ATOM 0 H ASN A 17 3.693 -4.210 -6.686 1.00 0.00 H new ATOM 0 HA ASN A 17 2.834 -7.010 -6.411 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.963 -5.312 -7.175 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.909 -5.115 -8.637 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.151 -7.669 -10.022 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.327 -5.968 -10.054 1.00 0.00 H new ATOM 240 N VAL A 18 5.271 -5.993 -7.758 1.00 0.00 N ATOM 241 CA VAL A 18 6.466 -6.057 -8.622 1.00 0.00 C ATOM 242 C VAL A 18 7.734 -5.891 -7.768 1.00 0.00 C ATOM 243 O VAL A 18 8.641 -6.719 -7.866 1.00 0.00 O ATOM 244 CB VAL A 18 6.378 -4.947 -9.704 1.00 0.00 C ATOM 245 CG1 VAL A 18 7.719 -4.657 -10.404 1.00 0.00 C ATOM 246 CG2 VAL A 18 5.337 -5.252 -10.795 1.00 0.00 C ATOM 0 H VAL A 18 5.437 -5.441 -6.916 1.00 0.00 H new ATOM 0 HA VAL A 18 6.513 -7.026 -9.119 1.00 0.00 H new ATOM 0 HB VAL A 18 6.074 -4.067 -9.137 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.579 -3.871 -11.146 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.452 -4.333 -9.666 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.076 -5.562 -10.896 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.323 -4.440 -11.522 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.598 -6.183 -11.297 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.351 -5.349 -10.340 1.00 0.00 H new ATOM 256 N SER A 19 7.760 -4.844 -6.920 1.00 0.00 N ATOM 257 CA SER A 19 8.830 -4.477 -5.962 1.00 0.00 C ATOM 258 C SER A 19 9.990 -3.731 -6.639 1.00 0.00 C ATOM 259 O SER A 19 10.030 -2.482 -6.520 1.00 0.00 O ATOM 260 CB SER A 19 9.318 -5.681 -5.143 1.00 0.00 C ATOM 261 OG SER A 19 9.992 -5.204 -3.987 1.00 0.00 O ATOM 262 OXT SER A 19 10.835 -4.361 -7.320 1.00 0.00 O ATOM 0 H SER A 19 6.982 -4.185 -6.881 1.00 0.00 H new ATOM 0 HA SER A 19 8.382 -3.779 -5.255 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.475 -6.309 -4.856 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.987 -6.299 -5.742 1.00 0.00 H new ATOM 0 HG SER A 19 10.307 -5.964 -3.455 1.00 0.00 H new