USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 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) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0.601 K(o=0.6,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= 0.0125 USER MOD ----------------------------------------------------------------- ATOM 85 N GLY A 7 6.226 6.627 1.088 1.00 0.00 N ATOM 86 CA GLY A 7 7.544 5.980 1.219 1.00 0.00 C ATOM 87 C GLY A 7 7.574 4.779 2.174 1.00 0.00 C ATOM 88 O GLY A 7 8.653 4.429 2.653 1.00 0.00 O ATOM 0 HA2 GLY A 7 7.873 5.652 0.233 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.265 6.721 1.565 1.00 0.00 H new ATOM 92 N GLN A 8 6.407 4.174 2.445 1.00 0.00 N ATOM 93 CA GLN A 8 6.154 3.026 3.344 1.00 0.00 C ATOM 94 C GLN A 8 6.121 3.450 4.834 1.00 0.00 C ATOM 95 O GLN A 8 6.382 4.606 5.165 1.00 0.00 O ATOM 96 CB GLN A 8 7.086 1.827 3.061 1.00 0.00 C ATOM 97 CG GLN A 8 6.926 1.291 1.626 1.00 0.00 C ATOM 98 CD GLN A 8 7.922 0.166 1.336 1.00 0.00 C ATOM 99 OE1 GLN A 8 7.666 -1.011 1.562 1.00 0.00 O ATOM 100 NE2 GLN A 8 9.111 0.477 0.853 1.00 0.00 N ATOM 0 H GLN A 8 5.544 4.497 2.008 1.00 0.00 H new ATOM 0 HA GLN A 8 5.152 2.662 3.117 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.121 2.128 3.221 1.00 0.00 H new ATOM 0 HB3 GLN A 8 6.873 1.028 3.771 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.909 0.924 1.484 1.00 0.00 H new ATOM 0 HG3 GLN A 8 7.074 2.103 0.914 1.00 0.00 H new ATOM 0 HE21 GLN A 8 9.344 1.451 0.658 1.00 0.00 H new ATOM 0 HE22 GLN A 8 9.797 -0.257 0.675 1.00 0.00 H new ATOM 107 N SER A 9 5.735 2.523 5.727 1.00 0.00 N ATOM 108 CA SER A 9 5.428 2.747 7.160 1.00 0.00 C ATOM 109 C SER A 9 4.060 3.452 7.344 1.00 0.00 C ATOM 110 O SER A 9 3.972 4.662 7.584 1.00 0.00 O ATOM 111 CB SER A 9 6.580 3.453 7.904 1.00 0.00 C ATOM 112 OG SER A 9 6.473 3.248 9.310 1.00 0.00 O ATOM 0 H SER A 9 5.621 1.545 5.460 1.00 0.00 H new ATOM 0 HA SER A 9 5.336 1.768 7.630 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.537 3.072 7.548 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.561 4.521 7.685 1.00 0.00 H new ATOM 0 HG SER A 9 7.213 3.702 9.764 1.00 0.00 H new ATOM 117 N TRP A 10 2.973 2.675 7.203 1.00 0.00 N ATOM 118 CA TRP A 10 1.573 3.142 7.229 1.00 0.00 C ATOM 119 C TRP A 10 0.591 1.985 7.504 1.00 0.00 C ATOM 120 O TRP A 10 -0.140 2.030 8.495 1.00 0.00 O ATOM 121 CB TRP A 10 1.232 3.887 5.923 1.00 0.00 C ATOM 122 CG TRP A 10 1.330 3.082 4.662 1.00 0.00 C ATOM 123 CD1 TRP A 10 2.480 2.642 4.110 1.00 0.00 C ATOM 124 CD2 TRP A 10 0.266 2.577 3.798 1.00 0.00 C ATOM 125 NE1 TRP A 10 2.208 1.869 3.003 1.00 0.00 N ATOM 126 CE2 TRP A 10 0.860 1.812 2.752 1.00 0.00 C ATOM 127 CE3 TRP A 10 -1.141 2.646 3.814 1.00 0.00 C ATOM 128 CZ2 TRP A 10 0.110 1.157 1.769 1.00 0.00 C ATOM 129 CZ3 TRP A 10 -1.906 2.065 2.781 1.00 0.00 C ATOM 130 CH2 TRP A 10 -1.286 1.313 1.763 1.00 0.00 C ATOM 0 H TRP A 10 3.046 1.667 7.063 1.00 0.00 H new ATOM 0 HA TRP A 10 1.464 3.844 8.055 1.00 0.00 H new ATOM 0 HB2 TRP A 10 0.217 4.276 6.004 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.896 4.747 5.834 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.469 2.864 4.482 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.918 1.399 2.441 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.641 3.150 4.628 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.597 0.541 1.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.978 2.198 2.770 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -1.880 0.860 0.983 1.00 0.00 H new ATOM 140 N LYS A 11 0.620 0.925 6.675 1.00 0.00 N ATOM 141 CA LYS A 11 -0.096 -0.348 6.925 1.00 0.00 C ATOM 142 C LYS A 11 0.492 -1.601 6.229 1.00 0.00 C ATOM 143 O LYS A 11 0.310 -2.694 6.761 1.00 0.00 O ATOM 144 CB LYS A 11 -1.614 -0.209 6.668 1.00 0.00 C ATOM 145 CG LYS A 11 -2.028 -0.130 5.193 1.00 0.00 C ATOM 146 CD LYS A 11 -2.778 -1.370 4.688 1.00 0.00 C ATOM 147 CE LYS A 11 -3.151 -1.166 3.209 1.00 0.00 C ATOM 148 NZ LYS A 11 -4.173 -2.147 2.740 1.00 0.00 N ATOM 0 H LYS A 11 1.146 0.925 5.801 1.00 0.00 H new ATOM 0 HA LYS A 11 0.065 -0.538 7.986 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.122 -1.058 7.125 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.971 0.687 7.176 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.659 0.747 5.050 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.136 0.016 4.583 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.155 -2.257 4.800 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.676 -1.534 5.283 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.531 -0.154 3.069 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.255 -1.257 2.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.391 -1.969 1.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.802 -3.113 2.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.039 -2.044 3.307 1.00 0.00 H new ATOM 158 N GLU A 12 1.170 -1.437 5.076 1.00 0.00 N ATOM 159 CA GLU A 12 1.785 -2.455 4.188 1.00 0.00 C ATOM 160 C GLU A 12 1.236 -3.895 4.298 1.00 0.00 C ATOM 161 O GLU A 12 1.575 -4.651 5.210 1.00 0.00 O ATOM 162 CB GLU A 12 3.314 -2.486 4.358 1.00 0.00 C ATOM 163 CG GLU A 12 4.052 -1.294 3.735 1.00 0.00 C ATOM 164 CD GLU A 12 3.913 -1.249 2.201 1.00 0.00 C ATOM 165 OE1 GLU A 12 4.153 -2.276 1.524 1.00 0.00 O ATOM 166 OE2 GLU A 12 3.561 -0.170 1.668 1.00 0.00 O ATOM 0 H GLU A 12 1.317 -0.499 4.703 1.00 0.00 H new ATOM 0 HA GLU A 12 1.499 -2.115 3.193 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.547 -2.524 5.422 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.697 -3.405 3.914 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.663 -0.368 4.159 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.108 -1.346 3.999 1.00 0.00 H new ATOM 171 N ASN A 13 0.439 -4.298 3.305 1.00 0.00 N ATOM 172 CA ASN A 13 -0.225 -5.613 3.215 1.00 0.00 C ATOM 173 C ASN A 13 -0.387 -6.078 1.751 1.00 0.00 C ATOM 174 O ASN A 13 0.061 -7.174 1.412 1.00 0.00 O ATOM 175 CB ASN A 13 -1.608 -5.545 3.907 1.00 0.00 C ATOM 176 CG ASN A 13 -1.663 -6.184 5.297 1.00 0.00 C ATOM 177 OD1 ASN A 13 -2.500 -7.040 5.565 1.00 0.00 O ATOM 178 ND2 ASN A 13 -0.812 -5.793 6.226 1.00 0.00 N ATOM 0 H ASN A 13 0.227 -3.698 2.508 1.00 0.00 H new ATOM 0 HA ASN A 13 0.407 -6.343 3.721 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.905 -4.500 3.991 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.343 -6.035 3.268 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.853 -6.202 7.160 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -0.113 -5.082 6.011 1.00 0.00 H new ATOM 184 N SER A 14 -1.035 -5.252 0.914 1.00 0.00 N ATOM 185 CA SER A 14 -1.370 -5.487 -0.514 1.00 0.00 C ATOM 186 C SER A 14 -2.534 -6.488 -0.705 1.00 0.00 C ATOM 187 O SER A 14 -2.762 -7.344 0.160 1.00 0.00 O ATOM 188 CB SER A 14 -0.158 -5.975 -1.346 1.00 0.00 C ATOM 189 OG SER A 14 0.953 -5.092 -1.212 1.00 0.00 O ATOM 0 H SER A 14 -1.364 -4.340 1.230 1.00 0.00 H new ATOM 0 HA SER A 14 -1.681 -4.509 -0.880 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.129 -6.975 -1.022 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.441 -6.049 -2.396 1.00 0.00 H new ATOM 0 HG SER A 14 1.703 -5.427 -1.747 1.00 0.00 H new ATOM 194 N PRO A 15 -3.261 -6.430 -1.845 1.00 0.00 N ATOM 195 CA PRO A 15 -4.221 -7.468 -2.226 1.00 0.00 C ATOM 196 C PRO A 15 -3.509 -8.724 -2.767 1.00 0.00 C ATOM 197 O PRO A 15 -4.165 -9.749 -2.947 1.00 0.00 O ATOM 198 CB PRO A 15 -5.111 -6.816 -3.291 1.00 0.00 C ATOM 199 CG PRO A 15 -4.166 -5.831 -3.978 1.00 0.00 C ATOM 200 CD PRO A 15 -3.281 -5.348 -2.829 1.00 0.00 C ATOM 0 HA PRO A 15 -4.804 -7.815 -1.373 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.505 -7.552 -3.992 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.967 -6.309 -2.846 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.582 -6.312 -4.763 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.709 -5.008 -4.443 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.274 -5.124 -3.181 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.677 -4.432 -2.392 1.00 0.00 H new ATOM 205 N LEU A 16 -2.194 -8.633 -3.055 1.00 0.00 N ATOM 206 CA LEU A 16 -1.239 -9.684 -3.475 1.00 0.00 C ATOM 207 C LEU A 16 -1.691 -10.513 -4.694 1.00 0.00 C ATOM 208 O LEU A 16 -1.173 -11.595 -4.969 1.00 0.00 O ATOM 209 CB LEU A 16 -0.754 -10.511 -2.262 1.00 0.00 C ATOM 210 CG LEU A 16 -1.796 -11.505 -1.710 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.203 -12.914 -1.552 1.00 0.00 C ATOM 212 CD2 LEU A 16 -2.369 -11.053 -0.359 1.00 0.00 C ATOM 0 H LEU A 16 -1.725 -7.729 -2.993 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.359 -9.173 -3.866 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.141 -11.064 -2.549 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.464 -9.827 -1.464 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.603 -11.531 -2.442 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.965 -13.588 -1.161 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.862 -13.276 -2.522 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.361 -12.879 -0.861 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.098 -11.784 -0.010 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.562 -10.970 0.369 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.854 -10.084 -0.475 1.00 0.00 H new ATOM 223 N ASN A 17 -2.699 -9.991 -5.397 1.00 0.00 N ATOM 224 CA ASN A 17 -3.377 -10.578 -6.556 1.00 0.00 C ATOM 225 C ASN A 17 -4.202 -11.838 -6.189 1.00 0.00 C ATOM 226 O ASN A 17 -4.371 -12.743 -7.010 1.00 0.00 O ATOM 227 CB ASN A 17 -2.369 -10.760 -7.715 1.00 0.00 C ATOM 228 CG ASN A 17 -2.885 -10.125 -9.001 1.00 0.00 C ATOM 229 OD1 ASN A 17 -3.309 -10.797 -9.934 1.00 0.00 O ATOM 230 ND2 ASN A 17 -2.871 -8.803 -9.074 1.00 0.00 N ATOM 0 H ASN A 17 -3.091 -9.081 -5.154 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.137 -9.886 -6.919 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.414 -10.311 -7.443 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.187 -11.822 -7.879 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.215 -8.335 -9.912 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.516 -8.253 -8.292 1.00 0.00 H new ATOM 236 N VAL A 18 -4.705 -11.910 -4.945 1.00 0.00 N ATOM 237 CA VAL A 18 -5.445 -13.076 -4.411 1.00 0.00 C ATOM 238 C VAL A 18 -6.828 -13.283 -5.067 1.00 0.00 C ATOM 239 O VAL A 18 -7.334 -14.408 -5.092 1.00 0.00 O ATOM 240 CB VAL A 18 -5.573 -12.988 -2.868 1.00 0.00 C ATOM 241 CG1 VAL A 18 -6.647 -11.995 -2.385 1.00 0.00 C ATOM 242 CG2 VAL A 18 -5.817 -14.362 -2.225 1.00 0.00 C ATOM 0 H VAL A 18 -4.610 -11.152 -4.269 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.854 -13.954 -4.670 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.607 -12.605 -2.540 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.675 -11.991 -1.295 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.406 -10.995 -2.745 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.621 -12.295 -2.772 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.900 -14.248 -1.144 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.741 -14.788 -2.617 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.984 -15.026 -2.457 1.00 0.00 H new ATOM 252 N SER A 19 -7.434 -12.214 -5.604 1.00 0.00 N ATOM 253 CA SER A 19 -8.752 -12.208 -6.265 1.00 0.00 C ATOM 254 C SER A 19 -8.748 -12.754 -7.703 1.00 0.00 C ATOM 255 O SER A 19 -7.753 -12.589 -8.444 1.00 0.00 O ATOM 256 CB SER A 19 -9.360 -10.798 -6.216 1.00 0.00 C ATOM 257 OG SER A 19 -8.423 -9.820 -6.656 1.00 0.00 O ATOM 258 OXT SER A 19 -9.770 -13.374 -8.090 1.00 0.00 O ATOM 0 H SER A 19 -7.003 -11.290 -5.590 1.00 0.00 H new ATOM 0 HA SER A 19 -9.374 -12.902 -5.700 1.00 0.00 H new ATOM 0 HB2 SER A 19 -10.251 -10.761 -6.843 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.677 -10.570 -5.198 1.00 0.00 H new ATOM 0 HG SER A 19 -8.835 -8.932 -6.617 1.00 0.00 H new