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= 1.07 K(o=1.1,f=0) USER MOD Single : A 9 SER OG : rot -48:sc=0.000289 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0.299 X(o=0.3,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 5.572 4.464 0.370 1.00 0.00 N ATOM 86 CA GLY A 7 5.860 3.245 -0.410 1.00 0.00 C ATOM 87 C GLY A 7 5.628 1.936 0.351 1.00 0.00 C ATOM 88 O GLY A 7 5.113 0.981 -0.227 1.00 0.00 O ATOM 0 HA2 GLY A 7 5.238 3.246 -1.305 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.897 3.278 -0.743 1.00 0.00 H new ATOM 92 N GLN A 8 5.941 1.900 1.654 1.00 0.00 N ATOM 93 CA GLN A 8 5.661 0.756 2.547 1.00 0.00 C ATOM 94 C GLN A 8 5.156 1.159 3.940 1.00 0.00 C ATOM 95 O GLN A 8 4.137 0.655 4.393 1.00 0.00 O ATOM 96 CB GLN A 8 6.895 -0.148 2.641 1.00 0.00 C ATOM 97 CG GLN A 8 6.763 -1.308 1.633 1.00 0.00 C ATOM 98 CD GLN A 8 7.898 -2.326 1.764 1.00 0.00 C ATOM 99 OE1 GLN A 8 9.050 -2.068 1.427 1.00 0.00 O ATOM 100 NE2 GLN A 8 7.636 -3.517 2.263 1.00 0.00 N ATOM 0 H GLN A 8 6.403 2.675 2.129 1.00 0.00 H new ATOM 0 HA GLN A 8 4.837 0.203 2.096 1.00 0.00 H new ATOM 0 HB2 GLN A 8 7.797 0.428 2.433 1.00 0.00 H new ATOM 0 HB3 GLN A 8 6.994 -0.541 3.653 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.808 -1.811 1.785 1.00 0.00 H new ATOM 0 HG3 GLN A 8 6.754 -0.906 0.620 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.686 -3.752 2.549 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.384 -4.204 2.363 1.00 0.00 H new ATOM 107 N SER A 9 5.783 2.126 4.597 1.00 0.00 N ATOM 108 CA SER A 9 5.297 2.680 5.886 1.00 0.00 C ATOM 109 C SER A 9 3.932 3.441 5.820 1.00 0.00 C ATOM 110 O SER A 9 3.553 4.149 6.759 1.00 0.00 O ATOM 111 CB SER A 9 6.422 3.518 6.525 1.00 0.00 C ATOM 112 OG SER A 9 6.326 3.544 7.946 1.00 0.00 O ATOM 0 H SER A 9 6.644 2.559 4.264 1.00 0.00 H new ATOM 0 HA SER A 9 5.059 1.831 6.527 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.389 3.108 6.234 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.379 4.537 6.140 1.00 0.00 H new ATOM 0 HG SER A 9 5.404 3.749 8.208 1.00 0.00 H new ATOM 117 N TRP A 10 3.166 3.302 4.725 1.00 0.00 N ATOM 118 CA TRP A 10 1.799 3.826 4.548 1.00 0.00 C ATOM 119 C TRP A 10 0.768 3.068 5.405 1.00 0.00 C ATOM 120 O TRP A 10 -0.011 3.700 6.121 1.00 0.00 O ATOM 121 CB TRP A 10 1.411 3.787 3.055 1.00 0.00 C ATOM 122 CG TRP A 10 1.392 2.439 2.389 1.00 0.00 C ATOM 123 CD1 TRP A 10 2.487 1.752 2.014 1.00 0.00 C ATOM 124 CD2 TRP A 10 0.266 1.597 1.984 1.00 0.00 C ATOM 125 NE1 TRP A 10 2.142 0.547 1.446 1.00 0.00 N ATOM 126 CE2 TRP A 10 0.782 0.395 1.412 1.00 0.00 C ATOM 127 CE3 TRP A 10 -1.136 1.704 2.064 1.00 0.00 C ATOM 128 CZ2 TRP A 10 -0.029 -0.649 0.960 1.00 0.00 C ATOM 129 CZ3 TRP A 10 -1.972 0.699 1.529 1.00 0.00 C ATOM 130 CH2 TRP A 10 -1.422 -0.480 0.986 1.00 0.00 C ATOM 0 H TRP A 10 3.497 2.799 3.902 1.00 0.00 H new ATOM 0 HA TRP A 10 1.792 4.860 4.893 1.00 0.00 H new ATOM 0 HB2 TRP A 10 0.421 4.230 2.951 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.105 4.425 2.508 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.501 2.100 2.142 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.810 -0.141 1.097 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.578 2.566 2.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.407 -1.568 0.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.043 0.835 1.536 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.069 -1.249 0.592 1.00 0.00 H new ATOM 140 N LYS A 11 0.800 1.725 5.366 1.00 0.00 N ATOM 141 CA LYS A 11 0.049 0.826 6.267 1.00 0.00 C ATOM 142 C LYS A 11 0.600 -0.618 6.295 1.00 0.00 C ATOM 143 O LYS A 11 0.795 -1.168 7.377 1.00 0.00 O ATOM 144 CB LYS A 11 -1.488 0.886 6.039 1.00 0.00 C ATOM 145 CG LYS A 11 -2.048 0.163 4.802 1.00 0.00 C ATOM 146 CD LYS A 11 -2.606 -1.238 5.100 1.00 0.00 C ATOM 147 CE LYS A 11 -3.019 -1.983 3.814 1.00 0.00 C ATOM 148 NZ LYS A 11 -4.371 -1.579 3.329 1.00 0.00 N ATOM 0 H LYS A 11 1.366 1.217 4.686 1.00 0.00 H new ATOM 0 HA LYS A 11 0.217 1.217 7.271 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.976 0.472 6.921 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.779 1.935 5.977 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.838 0.773 4.364 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.259 0.078 4.055 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.854 -1.822 5.631 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.468 -1.151 5.761 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.283 -1.789 3.033 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.009 -3.057 4.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.602 -2.108 2.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.079 -1.788 4.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.376 -0.559 3.124 1.00 0.00 H new ATOM 158 N GLU A 12 0.849 -1.201 5.110 1.00 0.00 N ATOM 159 CA GLU A 12 1.252 -2.596 4.843 1.00 0.00 C ATOM 160 C GLU A 12 0.383 -3.673 5.528 1.00 0.00 C ATOM 161 O GLU A 12 0.515 -3.983 6.715 1.00 0.00 O ATOM 162 CB GLU A 12 2.742 -2.824 5.120 1.00 0.00 C ATOM 163 CG GLU A 12 3.636 -2.310 3.982 1.00 0.00 C ATOM 164 CD GLU A 12 3.891 -3.404 2.935 1.00 0.00 C ATOM 165 OE1 GLU A 12 3.049 -3.580 2.025 1.00 0.00 O ATOM 166 OE2 GLU A 12 4.948 -4.076 3.010 1.00 0.00 O ATOM 0 H GLU A 12 0.768 -0.668 4.244 1.00 0.00 H new ATOM 0 HA GLU A 12 1.071 -2.727 3.776 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.017 -2.323 6.048 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.922 -3.889 5.267 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.164 -1.451 3.506 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.586 -1.966 4.390 1.00 0.00 H new ATOM 171 N ASN A 13 -0.479 -4.294 4.716 1.00 0.00 N ATOM 172 CA ASN A 13 -1.401 -5.383 5.100 1.00 0.00 C ATOM 173 C ASN A 13 -2.134 -6.062 3.913 1.00 0.00 C ATOM 174 O ASN A 13 -3.063 -6.843 4.123 1.00 0.00 O ATOM 175 CB ASN A 13 -2.399 -4.895 6.183 1.00 0.00 C ATOM 176 CG ASN A 13 -2.441 -5.845 7.374 1.00 0.00 C ATOM 177 OD1 ASN A 13 -3.410 -6.561 7.605 1.00 0.00 O ATOM 178 ND2 ASN A 13 -1.378 -5.874 8.160 1.00 0.00 N ATOM 0 H ASN A 13 -0.561 -4.045 3.730 1.00 0.00 H new ATOM 0 HA ASN A 13 -0.772 -6.169 5.518 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -2.112 -3.899 6.521 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.395 -4.810 5.749 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.358 -6.496 8.968 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -0.578 -5.274 7.958 1.00 0.00 H new ATOM 184 N SER A 14 -1.750 -5.765 2.664 1.00 0.00 N ATOM 185 CA SER A 14 -2.403 -6.265 1.437 1.00 0.00 C ATOM 186 C SER A 14 -1.455 -7.163 0.611 1.00 0.00 C ATOM 187 O SER A 14 -0.232 -6.999 0.706 1.00 0.00 O ATOM 188 CB SER A 14 -2.822 -5.084 0.535 1.00 0.00 C ATOM 189 OG SER A 14 -3.676 -4.165 1.212 1.00 0.00 O ATOM 0 H SER A 14 -0.956 -5.155 2.469 1.00 0.00 H new ATOM 0 HA SER A 14 -3.271 -6.843 1.756 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.931 -4.561 0.187 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.332 -5.467 -0.349 1.00 0.00 H new ATOM 0 HG SER A 14 -3.915 -3.433 0.606 1.00 0.00 H new ATOM 194 N PRO A 15 -1.989 -8.056 -0.252 1.00 0.00 N ATOM 195 CA PRO A 15 -1.194 -8.790 -1.238 1.00 0.00 C ATOM 196 C PRO A 15 -0.806 -7.911 -2.445 1.00 0.00 C ATOM 197 O PRO A 15 0.032 -8.333 -3.241 1.00 0.00 O ATOM 198 CB PRO A 15 -2.084 -9.966 -1.659 1.00 0.00 C ATOM 199 CG PRO A 15 -3.495 -9.395 -1.539 1.00 0.00 C ATOM 200 CD PRO A 15 -3.388 -8.476 -0.323 1.00 0.00 C ATOM 0 HA PRO A 15 -0.244 -9.122 -0.820 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.866 -10.292 -2.676 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.943 -10.830 -1.010 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.787 -8.847 -2.435 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.237 -10.179 -1.389 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.048 -7.615 -0.426 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.685 -8.998 0.587 1.00 0.00 H new ATOM 205 N LEU A 16 -1.441 -6.728 -2.600 1.00 0.00 N ATOM 206 CA LEU A 16 -1.239 -5.664 -3.610 1.00 0.00 C ATOM 207 C LEU A 16 -1.232 -6.148 -5.076 1.00 0.00 C ATOM 208 O LEU A 16 -0.775 -5.457 -5.986 1.00 0.00 O ATOM 209 CB LEU A 16 -0.064 -4.737 -3.225 1.00 0.00 C ATOM 210 CG LEU A 16 1.328 -5.365 -3.435 1.00 0.00 C ATOM 211 CD1 LEU A 16 2.252 -4.432 -4.232 1.00 0.00 C ATOM 212 CD2 LEU A 16 2.001 -5.728 -2.104 1.00 0.00 C ATOM 0 H LEU A 16 -2.185 -6.467 -1.953 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.137 -5.047 -3.584 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.130 -3.821 -3.813 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.168 -4.452 -2.178 1.00 0.00 H new ATOM 0 HG LEU A 16 1.167 -6.280 -4.005 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.225 -4.907 -4.361 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.813 -4.233 -5.209 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.375 -3.493 -3.692 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.979 -6.167 -2.299 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.121 -4.829 -1.500 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.381 -6.446 -1.567 1.00 0.00 H new ATOM 223 N ASN A 17 -1.740 -7.365 -5.272 1.00 0.00 N ATOM 224 CA ASN A 17 -1.912 -8.077 -6.540 1.00 0.00 C ATOM 225 C ASN A 17 -0.586 -8.637 -7.116 1.00 0.00 C ATOM 226 O ASN A 17 -0.415 -8.726 -8.335 1.00 0.00 O ATOM 227 CB ASN A 17 -2.763 -7.237 -7.522 1.00 0.00 C ATOM 228 CG ASN A 17 -3.935 -8.044 -8.064 1.00 0.00 C ATOM 229 OD1 ASN A 17 -3.941 -8.500 -9.203 1.00 0.00 O ATOM 230 ND2 ASN A 17 -4.956 -8.255 -7.246 1.00 0.00 N ATOM 0 H ASN A 17 -2.069 -7.924 -4.485 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.486 -8.984 -6.350 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.135 -6.346 -7.015 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.139 -6.897 -8.349 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.758 -8.801 -7.561 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.940 -7.871 -6.301 1.00 0.00 H new ATOM 236 N VAL A 18 0.354 -9.037 -6.241 1.00 0.00 N ATOM 237 CA VAL A 18 1.612 -9.735 -6.617 1.00 0.00 C ATOM 238 C VAL A 18 1.344 -11.021 -7.430 1.00 0.00 C ATOM 239 O VAL A 18 2.126 -11.350 -8.326 1.00 0.00 O ATOM 240 CB VAL A 18 2.464 -10.062 -5.359 1.00 0.00 C ATOM 241 CG1 VAL A 18 3.606 -11.068 -5.595 1.00 0.00 C ATOM 242 CG2 VAL A 18 3.095 -8.777 -4.796 1.00 0.00 C ATOM 0 H VAL A 18 0.267 -8.886 -5.236 1.00 0.00 H new ATOM 0 HA VAL A 18 2.173 -9.052 -7.255 1.00 0.00 H new ATOM 0 HB VAL A 18 1.761 -10.520 -4.663 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.144 -11.233 -4.662 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.192 -12.013 -5.947 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.292 -10.671 -6.343 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.689 -9.019 -3.915 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.736 -8.325 -5.553 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.308 -8.075 -4.521 1.00 0.00 H new ATOM 252 N SER A 19 0.230 -11.716 -7.161 1.00 0.00 N ATOM 253 CA SER A 19 -0.208 -12.952 -7.840 1.00 0.00 C ATOM 254 C SER A 19 -1.728 -13.176 -7.784 1.00 0.00 C ATOM 255 O SER A 19 -2.233 -13.971 -8.612 1.00 0.00 O ATOM 256 CB SER A 19 0.549 -14.169 -7.292 1.00 0.00 C ATOM 257 OG SER A 19 0.336 -14.312 -5.891 1.00 0.00 O ATOM 258 OXT SER A 19 -2.424 -12.533 -6.961 1.00 0.00 O ATOM 0 H SER A 19 -0.422 -11.423 -6.433 1.00 0.00 H new ATOM 0 HA SER A 19 0.038 -12.826 -8.895 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.218 -15.070 -7.808 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.615 -14.060 -7.492 1.00 0.00 H new ATOM 0 HG SER A 19 0.826 -15.095 -5.564 1.00 0.00 H new