USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 76 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 11 LYS NZ :NH3+ 175:sc= 0.0294 (180deg=0) USER MOD Set 1.2: A 13 ASN : amide:sc= 0.0291 X(o=0.059,f=-0.09) USER MOD Single : A 8 GLN : amide:sc= 1.06 K(o=1.1,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 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 85 N GLY A 7 5.167 6.451 0.632 1.00 0.00 N ATOM 86 CA GLY A 7 5.351 5.655 -0.593 1.00 0.00 C ATOM 87 C GLY A 7 5.608 4.176 -0.310 1.00 0.00 C ATOM 88 O GLY A 7 6.680 3.667 -0.642 1.00 0.00 O ATOM 0 HA2 GLY A 7 4.464 5.751 -1.219 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.187 6.061 -1.162 1.00 0.00 H new ATOM 92 N GLN A 8 4.616 3.505 0.294 1.00 0.00 N ATOM 93 CA GLN A 8 4.592 2.060 0.611 1.00 0.00 C ATOM 94 C GLN A 8 5.577 1.675 1.749 1.00 0.00 C ATOM 95 O GLN A 8 6.290 2.528 2.276 1.00 0.00 O ATOM 96 CB GLN A 8 4.689 1.213 -0.674 1.00 0.00 C ATOM 97 CG GLN A 8 3.461 1.478 -1.576 1.00 0.00 C ATOM 98 CD GLN A 8 3.537 0.720 -2.906 1.00 0.00 C ATOM 99 OE1 GLN A 8 3.785 1.292 -3.963 1.00 0.00 O ATOM 100 NE2 GLN A 8 3.354 -0.584 -2.922 1.00 0.00 N ATOM 0 H GLN A 8 3.762 3.976 0.592 1.00 0.00 H new ATOM 0 HA GLN A 8 3.620 1.815 1.040 1.00 0.00 H new ATOM 0 HB2 GLN A 8 5.605 1.457 -1.212 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.741 0.155 -0.419 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.555 1.186 -1.046 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.383 2.547 -1.774 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.147 -1.081 -2.055 1.00 0.00 H new ATOM 0 HE22 GLN A 8 3.420 -1.097 -3.801 1.00 0.00 H new ATOM 107 N SER A 9 5.513 0.423 2.226 1.00 0.00 N ATOM 108 CA SER A 9 6.288 -0.158 3.362 1.00 0.00 C ATOM 109 C SER A 9 5.803 0.262 4.775 1.00 0.00 C ATOM 110 O SER A 9 6.186 -0.360 5.769 1.00 0.00 O ATOM 111 CB SER A 9 7.808 0.078 3.230 1.00 0.00 C ATOM 112 OG SER A 9 8.318 -0.444 2.003 1.00 0.00 O ATOM 0 H SER A 9 4.883 -0.264 1.811 1.00 0.00 H new ATOM 0 HA SER A 9 6.087 -1.226 3.278 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.017 1.146 3.286 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.323 -0.392 4.068 1.00 0.00 H new ATOM 0 HG SER A 9 9.282 -0.276 1.952 1.00 0.00 H new ATOM 117 N TRP A 10 4.936 1.279 4.884 1.00 0.00 N ATOM 118 CA TRP A 10 4.328 1.781 6.131 1.00 0.00 C ATOM 119 C TRP A 10 3.472 0.719 6.857 1.00 0.00 C ATOM 120 O TRP A 10 3.654 0.495 8.056 1.00 0.00 O ATOM 121 CB TRP A 10 3.497 3.034 5.794 1.00 0.00 C ATOM 122 CG TRP A 10 2.402 2.839 4.783 1.00 0.00 C ATOM 123 CD1 TRP A 10 2.588 2.709 3.453 1.00 0.00 C ATOM 124 CD2 TRP A 10 0.957 2.734 4.980 1.00 0.00 C ATOM 125 NE1 TRP A 10 1.387 2.471 2.819 1.00 0.00 N ATOM 126 CE2 TRP A 10 0.349 2.470 3.717 1.00 0.00 C ATOM 127 CE3 TRP A 10 0.103 2.797 6.098 1.00 0.00 C ATOM 128 CZ2 TRP A 10 -1.023 2.249 3.568 1.00 0.00 C ATOM 129 CZ3 TRP A 10 -1.295 2.680 5.948 1.00 0.00 C ATOM 130 CH2 TRP A 10 -1.856 2.386 4.691 1.00 0.00 C ATOM 0 H TRP A 10 4.622 1.802 4.066 1.00 0.00 H new ATOM 0 HA TRP A 10 5.127 2.033 6.828 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.053 3.411 6.715 1.00 0.00 H new ATOM 0 HB3 TRP A 10 4.172 3.807 5.426 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.544 2.781 2.955 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.284 2.316 1.816 1.00 0.00 H new ATOM 0 HE3 TRP A 10 0.524 2.937 7.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.435 1.978 2.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -1.939 2.817 6.804 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.925 2.266 4.590 1.00 0.00 H new ATOM 140 N LYS A 11 2.584 0.044 6.111 1.00 0.00 N ATOM 141 CA LYS A 11 1.812 -1.151 6.518 1.00 0.00 C ATOM 142 C LYS A 11 1.186 -1.877 5.305 1.00 0.00 C ATOM 143 O LYS A 11 1.219 -3.106 5.251 1.00 0.00 O ATOM 144 CB LYS A 11 0.790 -0.857 7.653 1.00 0.00 C ATOM 145 CG LYS A 11 -0.584 -0.313 7.226 1.00 0.00 C ATOM 146 CD LYS A 11 -1.646 -1.397 6.974 1.00 0.00 C ATOM 147 CE LYS A 11 -2.818 -0.861 6.131 1.00 0.00 C ATOM 148 NZ LYS A 11 -3.785 -0.059 6.929 1.00 0.00 N ATOM 0 H LYS A 11 2.370 0.329 5.155 1.00 0.00 H new ATOM 0 HA LYS A 11 2.527 -1.848 6.955 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.631 -1.778 8.214 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.241 -0.140 8.339 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.949 0.364 7.998 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.461 0.277 6.317 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.188 -2.244 6.463 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.023 -1.766 7.928 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.425 -0.247 5.321 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.341 -1.699 5.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.505 0.346 6.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.246 -0.671 7.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.280 0.709 7.416 1.00 0.00 H new ATOM 158 N GLU A 12 0.651 -1.093 4.351 1.00 0.00 N ATOM 159 CA GLU A 12 0.038 -1.470 3.061 1.00 0.00 C ATOM 160 C GLU A 12 -1.368 -2.086 3.199 1.00 0.00 C ATOM 161 O GLU A 12 -1.581 -3.051 3.934 1.00 0.00 O ATOM 162 CB GLU A 12 0.961 -2.360 2.210 1.00 0.00 C ATOM 163 CG GLU A 12 2.158 -1.562 1.665 1.00 0.00 C ATOM 164 CD GLU A 12 2.090 -1.485 0.135 1.00 0.00 C ATOM 165 OE1 GLU A 12 1.136 -0.874 -0.398 1.00 0.00 O ATOM 166 OE2 GLU A 12 2.999 -2.017 -0.541 1.00 0.00 O ATOM 0 H GLU A 12 0.635 -0.081 4.475 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.095 -0.529 2.527 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.321 -3.195 2.812 1.00 0.00 H new ATOM 0 HB3 GLU A 12 0.396 -2.785 1.380 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.157 -0.557 2.087 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.090 -2.036 1.972 1.00 0.00 H new ATOM 171 N ASN A 13 -2.338 -1.525 2.464 1.00 0.00 N ATOM 172 CA ASN A 13 -3.735 -1.992 2.456 1.00 0.00 C ATOM 173 C ASN A 13 -3.937 -3.268 1.609 1.00 0.00 C ATOM 174 O ASN A 13 -4.792 -4.098 1.924 1.00 0.00 O ATOM 175 CB ASN A 13 -4.643 -0.871 1.922 1.00 0.00 C ATOM 176 CG ASN A 13 -4.673 0.367 2.814 1.00 0.00 C ATOM 177 OD1 ASN A 13 -4.878 0.290 4.021 1.00 0.00 O ATOM 178 ND2 ASN A 13 -4.465 1.545 2.251 1.00 0.00 N ATOM 0 H ASN A 13 -2.175 -0.726 1.851 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.997 -2.246 3.483 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.304 -0.583 0.927 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.657 -1.256 1.815 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.475 2.391 2.820 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.295 1.608 1.247 1.00 0.00 H new ATOM 184 N SER A 14 -3.176 -3.426 0.523 1.00 0.00 N ATOM 185 CA SER A 14 -3.306 -4.548 -0.424 1.00 0.00 C ATOM 186 C SER A 14 -2.706 -5.868 0.113 1.00 0.00 C ATOM 187 O SER A 14 -1.763 -5.827 0.916 1.00 0.00 O ATOM 188 CB SER A 14 -2.596 -4.206 -1.749 1.00 0.00 C ATOM 189 OG SER A 14 -3.069 -2.975 -2.286 1.00 0.00 O ATOM 0 H SER A 14 -2.438 -2.769 0.268 1.00 0.00 H new ATOM 0 HA SER A 14 -4.376 -4.696 -0.573 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.521 -4.143 -1.582 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.761 -5.007 -2.470 1.00 0.00 H new ATOM 0 HG SER A 14 -2.600 -2.782 -3.125 1.00 0.00 H new ATOM 194 N PRO A 15 -3.180 -7.038 -0.372 1.00 0.00 N ATOM 195 CA PRO A 15 -2.543 -8.331 -0.110 1.00 0.00 C ATOM 196 C PRO A 15 -1.263 -8.524 -0.946 1.00 0.00 C ATOM 197 O PRO A 15 -0.505 -9.454 -0.669 1.00 0.00 O ATOM 198 CB PRO A 15 -3.610 -9.373 -0.462 1.00 0.00 C ATOM 199 CG PRO A 15 -4.399 -8.701 -1.583 1.00 0.00 C ATOM 200 CD PRO A 15 -4.388 -7.228 -1.172 1.00 0.00 C ATOM 0 HA PRO A 15 -2.216 -8.415 0.926 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.163 -10.311 -0.791 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.244 -9.605 0.394 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.929 -8.853 -2.555 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.414 -9.093 -1.654 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.381 -6.579 -2.048 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.279 -6.977 -0.597 1.00 0.00 H new ATOM 205 N LEU A 16 -1.042 -7.680 -1.977 1.00 0.00 N ATOM 206 CA LEU A 16 0.150 -7.532 -2.842 1.00 0.00 C ATOM 207 C LEU A 16 0.642 -8.836 -3.505 1.00 0.00 C ATOM 208 O LEU A 16 1.772 -8.932 -3.981 1.00 0.00 O ATOM 209 CB LEU A 16 1.249 -6.704 -2.138 1.00 0.00 C ATOM 210 CG LEU A 16 2.035 -7.480 -1.060 1.00 0.00 C ATOM 211 CD1 LEU A 16 3.551 -7.343 -1.268 1.00 0.00 C ATOM 212 CD2 LEU A 16 1.683 -7.014 0.360 1.00 0.00 C ATOM 0 H LEU A 16 -1.767 -7.018 -2.252 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.169 -6.951 -3.708 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.949 -6.338 -2.889 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.790 -5.829 -1.677 1.00 0.00 H new ATOM 0 HG LEU A 16 1.745 -8.525 -1.166 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.076 -7.901 -0.493 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.821 -7.739 -2.247 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.832 -6.291 -1.212 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.260 -7.588 1.085 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.920 -5.955 0.465 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.619 -7.168 0.540 1.00 0.00 H new ATOM 223 N ASN A 17 -0.234 -9.842 -3.500 1.00 0.00 N ATOM 224 CA ASN A 17 -0.056 -11.186 -4.059 1.00 0.00 C ATOM 225 C ASN A 17 0.885 -12.077 -3.204 1.00 0.00 C ATOM 226 O ASN A 17 1.646 -12.889 -3.733 1.00 0.00 O ATOM 227 CB ASN A 17 0.271 -11.109 -5.572 1.00 0.00 C ATOM 228 CG ASN A 17 -0.732 -11.908 -6.394 1.00 0.00 C ATOM 229 OD1 ASN A 17 -0.445 -12.985 -6.903 1.00 0.00 O ATOM 230 ND2 ASN A 17 -1.948 -11.399 -6.533 1.00 0.00 N ATOM 0 H ASN A 17 -1.154 -9.732 -3.074 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.004 -11.721 -3.999 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.263 -10.068 -5.896 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.276 -11.491 -5.749 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.654 -11.905 -7.067 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.177 -10.502 -6.105 1.00 0.00 H new ATOM 236 N VAL A 18 0.817 -11.942 -1.867 1.00 0.00 N ATOM 237 CA VAL A 18 1.514 -12.822 -0.889 1.00 0.00 C ATOM 238 C VAL A 18 1.141 -14.313 -1.058 1.00 0.00 C ATOM 239 O VAL A 18 1.980 -15.177 -0.797 1.00 0.00 O ATOM 240 CB VAL A 18 1.242 -12.345 0.566 1.00 0.00 C ATOM 241 CG1 VAL A 18 1.551 -13.374 1.669 1.00 0.00 C ATOM 242 CG2 VAL A 18 2.070 -11.085 0.873 1.00 0.00 C ATOM 0 H VAL A 18 0.268 -11.208 -1.420 1.00 0.00 H new ATOM 0 HA VAL A 18 2.582 -12.742 -1.094 1.00 0.00 H new ATOM 0 HB VAL A 18 0.168 -12.161 0.589 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.327 -12.941 2.644 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.940 -14.264 1.518 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.606 -13.647 1.627 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.872 -10.759 1.894 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.131 -11.311 0.763 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.795 -10.291 0.179 1.00 0.00 H new ATOM 252 N SER A 19 -0.091 -14.616 -1.507 1.00 0.00 N ATOM 253 CA SER A 19 -0.598 -15.985 -1.747 1.00 0.00 C ATOM 254 C SER A 19 0.280 -16.806 -2.708 1.00 0.00 C ATOM 255 O SER A 19 0.475 -16.388 -3.875 1.00 0.00 O ATOM 256 CB SER A 19 -2.038 -15.913 -2.262 1.00 0.00 C ATOM 257 OG SER A 19 -2.611 -17.212 -2.242 1.00 0.00 O ATOM 258 OXT SER A 19 0.789 -17.874 -2.290 1.00 0.00 O ATOM 0 H SER A 19 -0.783 -13.897 -1.720 1.00 0.00 H new ATOM 0 HA SER A 19 -0.565 -16.510 -0.792 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.624 -15.235 -1.642 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.054 -15.512 -3.275 1.00 0.00 H new ATOM 0 HG SER A 19 -3.534 -17.168 -2.570 1.00 0.00 H new