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 Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= 0.465 (180deg=0.411) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,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 85 N GLY A 7 5.470 4.670 0.263 1.00 0.00 N ATOM 86 CA GLY A 7 6.640 4.145 0.985 1.00 0.00 C ATOM 87 C GLY A 7 6.314 2.903 1.818 1.00 0.00 C ATOM 88 O GLY A 7 5.659 1.975 1.342 1.00 0.00 O ATOM 0 HA2 GLY A 7 7.424 3.901 0.268 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.036 4.922 1.639 1.00 0.00 H new ATOM 92 N GLN A 8 6.774 2.896 3.071 1.00 0.00 N ATOM 93 CA GLN A 8 6.426 1.924 4.117 1.00 0.00 C ATOM 94 C GLN A 8 6.086 2.668 5.430 1.00 0.00 C ATOM 95 O GLN A 8 6.232 3.890 5.506 1.00 0.00 O ATOM 96 CB GLN A 8 7.552 0.888 4.261 1.00 0.00 C ATOM 97 CG GLN A 8 7.531 -0.107 3.080 1.00 0.00 C ATOM 98 CD GLN A 8 8.581 -1.222 3.194 1.00 0.00 C ATOM 99 OE1 GLN A 8 9.438 -1.253 4.072 1.00 0.00 O ATOM 100 NE2 GLN A 8 8.577 -2.175 2.282 1.00 0.00 N ATOM 0 H GLN A 8 7.432 3.601 3.403 1.00 0.00 H new ATOM 0 HA GLN A 8 5.531 1.365 3.842 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.516 1.394 4.299 1.00 0.00 H new ATOM 0 HB3 GLN A 8 7.438 0.348 5.201 1.00 0.00 H new ATOM 0 HG2 GLN A 8 6.541 -0.558 3.014 1.00 0.00 H new ATOM 0 HG3 GLN A 8 7.695 0.441 2.152 1.00 0.00 H new ATOM 0 HE21 GLN A 8 7.874 -2.170 1.543 1.00 0.00 H new ATOM 0 HE22 GLN A 8 9.276 -2.917 2.316 1.00 0.00 H new ATOM 107 N SER A 9 5.540 1.957 6.422 1.00 0.00 N ATOM 108 CA SER A 9 5.002 2.457 7.713 1.00 0.00 C ATOM 109 C SER A 9 3.607 3.128 7.612 1.00 0.00 C ATOM 110 O SER A 9 2.990 3.428 8.637 1.00 0.00 O ATOM 111 CB SER A 9 5.988 3.373 8.473 1.00 0.00 C ATOM 112 OG SER A 9 7.246 2.736 8.696 1.00 0.00 O ATOM 0 H SER A 9 5.451 0.944 6.349 1.00 0.00 H new ATOM 0 HA SER A 9 4.869 1.547 8.298 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.142 4.290 7.905 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.552 3.660 9.430 1.00 0.00 H new ATOM 0 HG SER A 9 7.842 3.348 9.177 1.00 0.00 H new ATOM 117 N TRP A 10 3.080 3.342 6.397 1.00 0.00 N ATOM 118 CA TRP A 10 1.754 3.922 6.129 1.00 0.00 C ATOM 119 C TRP A 10 0.603 2.983 6.551 1.00 0.00 C ATOM 120 O TRP A 10 -0.259 3.396 7.331 1.00 0.00 O ATOM 121 CB TRP A 10 1.668 4.303 4.639 1.00 0.00 C ATOM 122 CG TRP A 10 1.896 3.186 3.665 1.00 0.00 C ATOM 123 CD1 TRP A 10 3.102 2.674 3.347 1.00 0.00 C ATOM 124 CD2 TRP A 10 0.939 2.448 2.849 1.00 0.00 C ATOM 125 NE1 TRP A 10 2.958 1.613 2.480 1.00 0.00 N ATOM 126 CE2 TRP A 10 1.638 1.420 2.148 1.00 0.00 C ATOM 127 CE3 TRP A 10 -0.451 2.530 2.639 1.00 0.00 C ATOM 128 CZ2 TRP A 10 0.988 0.491 1.328 1.00 0.00 C ATOM 129 CZ3 TRP A 10 -1.102 1.666 1.733 1.00 0.00 C ATOM 130 CH2 TRP A 10 -0.388 0.638 1.090 1.00 0.00 C ATOM 0 H TRP A 10 3.584 3.107 5.542 1.00 0.00 H new ATOM 0 HA TRP A 10 1.636 4.819 6.737 1.00 0.00 H new ATOM 0 HB2 TRP A 10 0.683 4.730 4.449 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.399 5.087 4.441 1.00 0.00 H new ATOM 0 HD1 TRP A 10 4.046 3.043 3.719 1.00 0.00 H new ATOM 0 HE1 TRP A 10 3.730 1.045 2.130 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.028 3.266 3.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 1.537 -0.327 0.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.155 1.795 1.532 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -0.896 -0.035 0.416 1.00 0.00 H new ATOM 140 N LYS A 11 0.628 1.722 6.084 1.00 0.00 N ATOM 141 CA LYS A 11 -0.250 0.615 6.531 1.00 0.00 C ATOM 142 C LYS A 11 0.252 -0.793 6.110 1.00 0.00 C ATOM 143 O LYS A 11 0.189 -1.721 6.918 1.00 0.00 O ATOM 144 CB LYS A 11 -1.741 0.862 6.178 1.00 0.00 C ATOM 145 CG LYS A 11 -2.108 0.610 4.712 1.00 0.00 C ATOM 146 CD LYS A 11 -2.788 -0.742 4.476 1.00 0.00 C ATOM 147 CE LYS A 11 -2.668 -1.136 2.994 1.00 0.00 C ATOM 148 NZ LYS A 11 -3.132 -2.532 2.781 1.00 0.00 N ATOM 0 H LYS A 11 1.283 1.431 5.358 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.189 0.616 7.619 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.359 0.221 6.807 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.992 1.893 6.428 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.770 1.405 4.370 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.204 0.664 4.105 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.327 -1.505 5.103 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.838 -0.686 4.763 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.259 -0.454 2.383 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.632 -1.039 2.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.204 -2.722 1.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.453 -3.193 3.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.065 -2.659 3.223 1.00 0.00 H new ATOM 158 N GLU A 12 0.784 -0.935 4.882 1.00 0.00 N ATOM 159 CA GLU A 12 1.442 -2.146 4.341 1.00 0.00 C ATOM 160 C GLU A 12 0.504 -3.374 4.256 1.00 0.00 C ATOM 161 O GLU A 12 -0.719 -3.236 4.262 1.00 0.00 O ATOM 162 CB GLU A 12 2.768 -2.412 5.089 1.00 0.00 C ATOM 163 CG GLU A 12 3.782 -1.282 4.865 1.00 0.00 C ATOM 164 CD GLU A 12 5.082 -1.573 5.624 1.00 0.00 C ATOM 165 OE1 GLU A 12 5.829 -2.500 5.231 1.00 0.00 O ATOM 166 OE2 GLU A 12 5.368 -0.852 6.605 1.00 0.00 O ATOM 0 H GLU A 12 0.768 -0.173 4.204 1.00 0.00 H new ATOM 0 HA GLU A 12 1.695 -1.952 3.299 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.570 -2.517 6.156 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.194 -3.356 4.750 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.991 -1.178 3.800 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.361 -0.335 5.202 1.00 0.00 H new ATOM 171 N ASN A 13 1.061 -4.580 4.100 1.00 0.00 N ATOM 172 CA ASN A 13 0.342 -5.868 4.067 1.00 0.00 C ATOM 173 C ASN A 13 -0.562 -5.994 2.817 1.00 0.00 C ATOM 174 O ASN A 13 -1.749 -6.319 2.902 1.00 0.00 O ATOM 175 CB ASN A 13 -0.408 -6.129 5.392 1.00 0.00 C ATOM 176 CG ASN A 13 0.502 -6.070 6.617 1.00 0.00 C ATOM 177 OD1 ASN A 13 1.508 -6.765 6.706 1.00 0.00 O ATOM 178 ND2 ASN A 13 0.179 -5.244 7.600 1.00 0.00 N ATOM 0 H ASN A 13 2.068 -4.695 3.988 1.00 0.00 H new ATOM 0 HA ASN A 13 1.084 -6.661 3.975 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.205 -5.393 5.503 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.883 -7.109 5.347 1.00 0.00 H new ATOM 0 HD21 ASN A 13 0.767 -5.186 8.431 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -0.658 -4.666 7.526 1.00 0.00 H new ATOM 184 N SER A 14 -0.011 -5.677 1.642 1.00 0.00 N ATOM 185 CA SER A 14 -0.729 -5.639 0.354 1.00 0.00 C ATOM 186 C SER A 14 -1.391 -6.982 -0.039 1.00 0.00 C ATOM 187 O SER A 14 -0.820 -8.045 0.239 1.00 0.00 O ATOM 188 CB SER A 14 0.238 -5.252 -0.781 1.00 0.00 C ATOM 189 OG SER A 14 0.941 -4.053 -0.466 1.00 0.00 O ATOM 0 H SER A 14 0.975 -5.432 1.552 1.00 0.00 H new ATOM 0 HA SER A 14 -1.519 -4.900 0.489 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.949 -6.061 -0.950 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.319 -5.118 -1.708 1.00 0.00 H new ATOM 0 HG SER A 14 1.550 -3.828 -1.200 1.00 0.00 H new ATOM 194 N PRO A 15 -2.541 -6.951 -0.750 1.00 0.00 N ATOM 195 CA PRO A 15 -3.137 -8.140 -1.365 1.00 0.00 C ATOM 196 C PRO A 15 -2.413 -8.548 -2.661 1.00 0.00 C ATOM 197 O PRO A 15 -2.694 -9.625 -3.183 1.00 0.00 O ATOM 198 CB PRO A 15 -4.593 -7.748 -1.635 1.00 0.00 C ATOM 199 CG PRO A 15 -4.499 -6.254 -1.939 1.00 0.00 C ATOM 200 CD PRO A 15 -3.386 -5.786 -1.000 1.00 0.00 C ATOM 0 HA PRO A 15 -3.057 -9.011 -0.715 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.011 -8.304 -2.474 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.230 -7.945 -0.773 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.251 -6.069 -2.984 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.439 -5.741 -1.739 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.810 -4.978 -1.452 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.800 -5.400 -0.069 1.00 0.00 H new ATOM 205 N LEU A 16 -1.525 -7.685 -3.197 1.00 0.00 N ATOM 206 CA LEU A 16 -0.624 -7.860 -4.360 1.00 0.00 C ATOM 207 C LEU A 16 -1.323 -8.332 -5.652 1.00 0.00 C ATOM 208 O LEU A 16 -0.689 -8.830 -6.582 1.00 0.00 O ATOM 209 CB LEU A 16 0.635 -8.666 -3.968 1.00 0.00 C ATOM 210 CG LEU A 16 0.389 -10.175 -3.765 1.00 0.00 C ATOM 211 CD1 LEU A 16 1.396 -11.024 -4.555 1.00 0.00 C ATOM 212 CD2 LEU A 16 0.456 -10.574 -2.282 1.00 0.00 C ATOM 0 H LEU A 16 -1.408 -6.758 -2.788 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.278 -6.866 -4.642 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.391 -8.535 -4.742 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.045 -8.250 -3.048 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.616 -10.369 -4.138 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.191 -12.081 -4.387 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.305 -10.801 -5.618 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.408 -10.793 -4.221 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.277 -11.645 -2.185 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.442 -10.333 -1.885 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.304 -10.027 -1.723 1.00 0.00 H new ATOM 223 N ASN A 17 -2.651 -8.199 -5.670 1.00 0.00 N ATOM 224 CA ASN A 17 -3.577 -8.616 -6.730 1.00 0.00 C ATOM 225 C ASN A 17 -3.682 -10.160 -6.864 1.00 0.00 C ATOM 226 O ASN A 17 -3.964 -10.681 -7.946 1.00 0.00 O ATOM 227 CB ASN A 17 -3.263 -7.857 -8.043 1.00 0.00 C ATOM 228 CG ASN A 17 -4.452 -7.019 -8.501 1.00 0.00 C ATOM 229 OD1 ASN A 17 -5.153 -7.353 -9.450 1.00 0.00 O ATOM 230 ND2 ASN A 17 -4.717 -5.912 -7.827 1.00 0.00 N ATOM 0 H ASN A 17 -3.145 -7.766 -4.889 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.589 -8.325 -6.450 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.397 -7.212 -7.894 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.997 -8.571 -8.823 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.510 -5.329 -8.095 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.129 -5.642 -7.039 1.00 0.00 H new ATOM 236 N VAL A 18 -3.443 -10.900 -5.768 1.00 0.00 N ATOM 237 CA VAL A 18 -3.424 -12.381 -5.757 1.00 0.00 C ATOM 238 C VAL A 18 -4.801 -13.016 -6.051 1.00 0.00 C ATOM 239 O VAL A 18 -4.855 -14.093 -6.646 1.00 0.00 O ATOM 240 CB VAL A 18 -2.824 -12.921 -4.433 1.00 0.00 C ATOM 241 CG1 VAL A 18 -3.774 -12.818 -3.227 1.00 0.00 C ATOM 242 CG2 VAL A 18 -2.330 -14.370 -4.577 1.00 0.00 C ATOM 0 H VAL A 18 -3.255 -10.488 -4.854 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.775 -12.683 -6.579 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.976 -12.267 -4.230 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.281 -13.216 -2.340 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.036 -11.773 -3.058 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.679 -13.391 -3.427 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.917 -14.710 -3.627 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.164 -15.012 -4.861 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.558 -14.417 -5.345 1.00 0.00 H new ATOM 252 N SER A 19 -5.898 -12.338 -5.670 1.00 0.00 N ATOM 253 CA SER A 19 -7.308 -12.716 -5.920 1.00 0.00 C ATOM 254 C SER A 19 -7.656 -14.146 -5.464 1.00 0.00 C ATOM 255 O SER A 19 -7.956 -15.027 -6.305 1.00 0.00 O ATOM 256 CB SER A 19 -7.685 -12.461 -7.387 1.00 0.00 C ATOM 257 OG SER A 19 -7.573 -11.069 -7.665 1.00 0.00 O ATOM 258 OXT SER A 19 -7.663 -14.379 -4.232 1.00 0.00 O ATOM 0 H SER A 19 -5.825 -11.463 -5.151 1.00 0.00 H new ATOM 0 HA SER A 19 -7.922 -12.069 -5.294 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.030 -13.030 -8.047 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.703 -12.801 -7.578 1.00 0.00 H new ATOM 0 HG SER A 19 -7.811 -10.902 -8.601 1.00 0.00 H new