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 X(o=0,f=-0.09) 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 3.827 7.661 1.189 1.00 0.00 N ATOM 86 CA GLY A 7 3.544 7.198 -0.183 1.00 0.00 C ATOM 87 C GLY A 7 4.078 5.786 -0.455 1.00 0.00 C ATOM 88 O GLY A 7 4.983 5.618 -1.274 1.00 0.00 O ATOM 0 HA2 GLY A 7 2.467 7.213 -0.352 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.988 7.893 -0.895 1.00 0.00 H new ATOM 92 N GLN A 8 3.506 4.807 0.256 1.00 0.00 N ATOM 93 CA GLN A 8 3.863 3.382 0.344 1.00 0.00 C ATOM 94 C GLN A 8 5.084 3.163 1.268 1.00 0.00 C ATOM 95 O GLN A 8 5.907 4.058 1.451 1.00 0.00 O ATOM 96 CB GLN A 8 3.985 2.702 -1.034 1.00 0.00 C ATOM 97 CG GLN A 8 2.672 2.839 -1.831 1.00 0.00 C ATOM 98 CD GLN A 8 2.723 2.097 -3.171 1.00 0.00 C ATOM 99 OE1 GLN A 8 3.522 2.396 -4.054 1.00 0.00 O ATOM 100 NE2 GLN A 8 1.876 1.112 -3.392 1.00 0.00 N ATOM 0 H GLN A 8 2.699 5.012 0.845 1.00 0.00 H new ATOM 0 HA GLN A 8 3.028 2.868 0.819 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.805 3.151 -1.595 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.228 1.647 -0.904 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.846 2.451 -1.235 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.467 3.894 -2.011 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.203 0.847 -2.673 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.893 0.615 -4.283 1.00 0.00 H new ATOM 107 N SER A 9 5.159 1.986 1.907 1.00 0.00 N ATOM 108 CA SER A 9 6.139 1.628 2.962 1.00 0.00 C ATOM 109 C SER A 9 5.816 2.295 4.329 1.00 0.00 C ATOM 110 O SER A 9 6.590 3.084 4.880 1.00 0.00 O ATOM 111 CB SER A 9 7.591 1.841 2.489 1.00 0.00 C ATOM 112 OG SER A 9 8.479 0.971 3.184 1.00 0.00 O ATOM 0 H SER A 9 4.516 1.222 1.700 1.00 0.00 H new ATOM 0 HA SER A 9 6.042 0.558 3.146 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.660 1.658 1.417 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.885 2.877 2.655 1.00 0.00 H new ATOM 0 HG SER A 9 9.395 1.119 2.870 1.00 0.00 H new ATOM 117 N TRP A 10 4.634 1.972 4.877 1.00 0.00 N ATOM 118 CA TRP A 10 4.090 2.480 6.157 1.00 0.00 C ATOM 119 C TRP A 10 3.331 1.365 6.902 1.00 0.00 C ATOM 120 O TRP A 10 3.648 1.065 8.055 1.00 0.00 O ATOM 121 CB TRP A 10 3.194 3.710 5.897 1.00 0.00 C ATOM 122 CG TRP A 10 2.078 3.507 4.916 1.00 0.00 C ATOM 123 CD1 TRP A 10 2.255 3.385 3.587 1.00 0.00 C ATOM 124 CD2 TRP A 10 0.639 3.367 5.129 1.00 0.00 C ATOM 125 NE1 TRP A 10 1.064 3.058 2.978 1.00 0.00 N ATOM 126 CE2 TRP A 10 0.025 3.084 3.872 1.00 0.00 C ATOM 127 CE3 TRP A 10 -0.210 3.414 6.254 1.00 0.00 C ATOM 128 CZ2 TRP A 10 -1.347 2.852 3.730 1.00 0.00 C ATOM 129 CZ3 TRP A 10 -1.606 3.269 6.113 1.00 0.00 C ATOM 130 CH2 TRP A 10 -2.175 2.980 4.857 1.00 0.00 C ATOM 0 H TRP A 10 3.997 1.318 4.422 1.00 0.00 H new ATOM 0 HA TRP A 10 4.913 2.795 6.798 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.765 4.031 6.846 1.00 0.00 H new ATOM 0 HB3 TRP A 10 3.823 4.525 5.540 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.195 3.523 3.073 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.967 2.826 1.989 1.00 0.00 H new ATOM 0 HE3 TRP A 10 0.214 3.563 7.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.762 2.579 2.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.245 3.381 6.976 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.244 2.857 4.761 1.00 0.00 H new ATOM 140 N LYS A 11 2.380 0.706 6.220 1.00 0.00 N ATOM 141 CA LYS A 11 1.713 -0.530 6.676 1.00 0.00 C ATOM 142 C LYS A 11 1.280 -1.426 5.493 1.00 0.00 C ATOM 143 O LYS A 11 1.615 -2.610 5.482 1.00 0.00 O ATOM 144 CB LYS A 11 0.606 -0.245 7.721 1.00 0.00 C ATOM 145 CG LYS A 11 -0.750 0.257 7.198 1.00 0.00 C ATOM 146 CD LYS A 11 -1.779 -0.857 6.952 1.00 0.00 C ATOM 147 CE LYS A 11 -3.032 -0.327 6.229 1.00 0.00 C ATOM 148 NZ LYS A 11 -3.954 0.400 7.148 1.00 0.00 N ATOM 0 H LYS A 11 2.043 1.025 5.312 1.00 0.00 H new ATOM 0 HA LYS A 11 2.448 -1.127 7.216 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.431 -1.162 8.284 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.990 0.494 8.425 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.163 0.967 7.914 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.590 0.801 6.267 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.323 -1.648 6.357 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.069 -1.301 7.904 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.728 0.340 5.422 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.563 -1.161 5.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.781 0.737 6.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.267 -0.241 7.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.458 1.212 7.567 1.00 0.00 H new ATOM 158 N GLU A 12 0.609 -0.828 4.487 1.00 0.00 N ATOM 159 CA GLU A 12 0.179 -1.405 3.195 1.00 0.00 C ATOM 160 C GLU A 12 -0.930 -2.474 3.328 1.00 0.00 C ATOM 161 O GLU A 12 -0.977 -3.245 4.287 1.00 0.00 O ATOM 162 CB GLU A 12 1.378 -1.913 2.367 1.00 0.00 C ATOM 163 CG GLU A 12 2.314 -0.781 1.905 1.00 0.00 C ATOM 164 CD GLU A 12 1.714 0.007 0.730 1.00 0.00 C ATOM 165 OE1 GLU A 12 1.830 -0.448 -0.432 1.00 0.00 O ATOM 166 OE2 GLU A 12 1.157 1.105 0.962 1.00 0.00 O ATOM 0 H GLU A 12 0.331 0.150 4.563 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.278 -0.583 2.644 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.947 -2.627 2.962 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.008 -2.450 1.494 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.505 -0.104 2.738 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.275 -1.201 1.609 1.00 0.00 H new ATOM 171 N ASN A 13 -1.851 -2.508 2.354 1.00 0.00 N ATOM 172 CA ASN A 13 -3.094 -3.306 2.401 1.00 0.00 C ATOM 173 C ASN A 13 -3.244 -4.341 1.258 1.00 0.00 C ATOM 174 O ASN A 13 -4.316 -4.928 1.089 1.00 0.00 O ATOM 175 CB ASN A 13 -4.295 -2.341 2.470 1.00 0.00 C ATOM 176 CG ASN A 13 -4.462 -1.488 1.212 1.00 0.00 C ATOM 177 OD1 ASN A 13 -4.974 -1.935 0.192 1.00 0.00 O ATOM 178 ND2 ASN A 13 -4.027 -0.239 1.240 1.00 0.00 N ATOM 0 H ASN A 13 -1.755 -1.972 1.492 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.051 -3.922 3.299 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.206 -2.917 2.633 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.175 -1.685 3.332 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.118 0.351 0.413 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.601 0.134 2.088 1.00 0.00 H new ATOM 184 N SER A 14 -2.198 -4.571 0.457 1.00 0.00 N ATOM 185 CA SER A 14 -2.241 -5.445 -0.731 1.00 0.00 C ATOM 186 C SER A 14 -2.623 -6.911 -0.416 1.00 0.00 C ATOM 187 O SER A 14 -2.232 -7.431 0.637 1.00 0.00 O ATOM 188 CB SER A 14 -0.870 -5.466 -1.435 1.00 0.00 C ATOM 189 OG SER A 14 -0.394 -4.146 -1.679 1.00 0.00 O ATOM 0 H SER A 14 -1.282 -4.151 0.614 1.00 0.00 H new ATOM 0 HA SER A 14 -3.016 -5.019 -1.368 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.151 -6.006 -0.819 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.951 -6.006 -2.378 1.00 0.00 H new ATOM 0 HG SER A 14 0.478 -4.190 -2.125 1.00 0.00 H new ATOM 194 N PRO A 15 -3.308 -7.617 -1.346 1.00 0.00 N ATOM 195 CA PRO A 15 -3.534 -9.060 -1.258 1.00 0.00 C ATOM 196 C PRO A 15 -2.279 -9.874 -1.631 1.00 0.00 C ATOM 197 O PRO A 15 -2.279 -11.087 -1.430 1.00 0.00 O ATOM 198 CB PRO A 15 -4.691 -9.335 -2.226 1.00 0.00 C ATOM 199 CG PRO A 15 -4.478 -8.294 -3.322 1.00 0.00 C ATOM 200 CD PRO A 15 -3.948 -7.085 -2.548 1.00 0.00 C ATOM 0 HA PRO A 15 -3.768 -9.365 -0.238 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.654 -10.350 -2.621 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.660 -9.217 -1.741 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.766 -8.637 -4.072 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.406 -8.063 -3.846 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -3.236 -6.519 -3.150 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.758 -6.404 -2.288 1.00 0.00 H new ATOM 205 N LEU A 16 -1.244 -9.222 -2.205 1.00 0.00 N ATOM 206 CA LEU A 16 0.108 -9.714 -2.560 1.00 0.00 C ATOM 207 C LEU A 16 0.131 -11.001 -3.408 1.00 0.00 C ATOM 208 O LEU A 16 1.147 -11.690 -3.512 1.00 0.00 O ATOM 209 CB LEU A 16 1.038 -9.728 -1.325 1.00 0.00 C ATOM 210 CG LEU A 16 0.762 -10.883 -0.343 1.00 0.00 C ATOM 211 CD1 LEU A 16 2.041 -11.667 -0.019 1.00 0.00 C ATOM 212 CD2 LEU A 16 0.127 -10.388 0.965 1.00 0.00 C ATOM 0 H LEU A 16 -1.344 -8.239 -2.457 1.00 0.00 H new ATOM 0 HA LEU A 16 0.529 -8.986 -3.254 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.072 -9.792 -1.663 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.934 -8.782 -0.794 1.00 0.00 H new ATOM 0 HG LEU A 16 0.056 -11.544 -0.845 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.807 -12.473 0.676 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.453 -12.087 -0.937 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.773 -10.998 0.434 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.050 -11.236 1.627 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.800 -9.682 1.452 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.820 -9.895 0.746 1.00 0.00 H new ATOM 223 N ASN A 17 -1.022 -11.315 -4.001 1.00 0.00 N ATOM 224 CA ASN A 17 -1.289 -12.448 -4.893 1.00 0.00 C ATOM 225 C ASN A 17 -1.345 -13.807 -4.145 1.00 0.00 C ATOM 226 O ASN A 17 -0.923 -14.840 -4.673 1.00 0.00 O ATOM 227 CB ASN A 17 -0.348 -12.396 -6.123 1.00 0.00 C ATOM 228 CG ASN A 17 -1.137 -12.409 -7.428 1.00 0.00 C ATOM 229 OD1 ASN A 17 -1.179 -13.398 -8.153 1.00 0.00 O ATOM 230 ND2 ASN A 17 -1.790 -11.305 -7.756 1.00 0.00 N ATOM 0 H ASN A 17 -1.855 -10.743 -3.861 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.300 -12.355 -5.291 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.265 -11.496 -6.076 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.332 -13.247 -6.099 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.334 -11.271 -8.618 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.749 -10.488 -7.147 1.00 0.00 H new ATOM 236 N VAL A 18 -1.875 -13.813 -2.909 1.00 0.00 N ATOM 237 CA VAL A 18 -2.135 -15.044 -2.117 1.00 0.00 C ATOM 238 C VAL A 18 -3.034 -16.037 -2.879 1.00 0.00 C ATOM 239 O VAL A 18 -2.755 -17.238 -2.862 1.00 0.00 O ATOM 240 CB VAL A 18 -2.761 -14.706 -0.735 1.00 0.00 C ATOM 241 CG1 VAL A 18 -3.374 -15.914 -0.001 1.00 0.00 C ATOM 242 CG2 VAL A 18 -1.703 -14.093 0.198 1.00 0.00 C ATOM 0 H VAL A 18 -2.140 -12.958 -2.420 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.169 -15.522 -1.953 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.565 -14.006 -0.960 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.788 -15.588 0.953 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.167 -16.347 -0.611 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.602 -16.663 0.175 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.157 -13.862 1.161 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.889 -14.804 0.342 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.312 -13.178 -0.247 1.00 0.00 H new ATOM 252 N SER A 19 -4.085 -15.537 -3.556 1.00 0.00 N ATOM 253 CA SER A 19 -5.019 -16.304 -4.414 1.00 0.00 C ATOM 254 C SER A 19 -5.760 -17.418 -3.652 1.00 0.00 C ATOM 255 O SER A 19 -6.625 -17.073 -2.813 1.00 0.00 O ATOM 256 CB SER A 19 -4.308 -16.830 -5.670 1.00 0.00 C ATOM 257 OG SER A 19 -3.850 -15.727 -6.447 1.00 0.00 O ATOM 258 OXT SER A 19 -5.516 -18.625 -3.892 1.00 0.00 O ATOM 0 H SER A 19 -4.320 -14.545 -3.521 1.00 0.00 H new ATOM 0 HA SER A 19 -5.794 -15.609 -4.738 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.468 -17.465 -5.388 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.990 -17.446 -6.257 1.00 0.00 H new ATOM 0 HG SER A 19 -3.394 -16.058 -7.249 1.00 0.00 H new