USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 68 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 1 SER N :NH3+ 140:sc= 0.349 (180deg=0.066) USER MOD Single : A 1 SER OG : rot 180:sc= 0.189 USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 3 ASN :FLIP amide:sc= -2.25! C(o=-3.1!,f=-2.3!) USER MOD Single : A 9 SER OG : rot 10:sc= 0.394 USER MOD Single : A 10 SER OG : rot 35:sc= 0.525 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.505 5.153 8.053 1.00 0.00 N ATOM 2 CA SER A 1 -1.535 4.725 6.625 1.00 0.00 C ATOM 3 C SER A 1 -2.927 4.204 6.258 1.00 0.00 C ATOM 4 O SER A 1 -3.709 3.839 7.115 1.00 0.00 O ATOM 5 CB SER A 1 -0.500 3.607 6.526 1.00 0.00 C ATOM 6 OG SER A 1 0.677 3.994 7.224 1.00 0.00 O ATOM 0 H1 SER A 1 -0.603 4.864 8.483 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.599 6.187 8.107 1.00 0.00 H new ATOM 0 H3 SER A 1 -2.292 4.706 8.566 1.00 0.00 H new ATOM 0 HA SER A 1 -1.314 5.546 5.943 1.00 0.00 H new ATOM 0 HB2 SER A 1 -0.901 2.686 6.949 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.267 3.403 5.481 1.00 0.00 H new ATOM 0 HG SER A 1 1.343 3.278 7.164 1.00 0.00 H new ATOM 14 N ASN A 2 -3.245 4.174 4.991 1.00 0.00 N ATOM 15 CA ASN A 2 -4.572 3.692 4.565 1.00 0.00 C ATOM 16 C ASN A 2 -4.493 2.234 4.102 1.00 0.00 C ATOM 17 O ASN A 2 -4.901 1.331 4.803 1.00 0.00 O ATOM 18 CB ASN A 2 -4.975 4.605 3.405 1.00 0.00 C ATOM 19 CG ASN A 2 -5.209 6.023 3.930 1.00 0.00 C ATOM 20 OD1 ASN A 2 -5.815 6.208 4.967 1.00 0.00 O ATOM 21 ND2 ASN A 2 -4.752 7.040 3.253 1.00 0.00 N ATOM 0 H ASN A 2 -2.629 4.468 4.233 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.297 3.722 5.378 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.194 4.611 2.645 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.880 4.228 2.929 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.903 7.989 3.594 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -4.243 6.886 2.382 1.00 0.00 H new ATOM 28 N ASN A 3 -3.965 2.003 2.926 1.00 0.00 N ATOM 29 CA ASN A 3 -3.847 0.619 2.402 1.00 0.00 C ATOM 30 C ASN A 3 -3.141 0.637 1.044 1.00 0.00 C ATOM 31 O ASN A 3 -3.539 -0.041 0.118 1.00 0.00 O ATOM 32 CB ASN A 3 -5.286 0.112 2.250 1.00 0.00 C ATOM 33 CG ASN A 3 -5.637 -0.808 3.419 1.00 0.00 C ATOM 34 OD1 ASN A 3 -4.738 -1.635 3.874 1.00 0.00 O flip ATOM 35 ND2 ASN A 3 -6.741 -0.773 3.924 1.00 0.00 N flip ATOM 0 H ASN A 3 -3.608 2.728 2.303 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.265 -0.022 3.064 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.977 0.955 2.218 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.395 -0.425 1.308 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.444 -0.126 3.568 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.965 -1.391 4.704 1.00 0.00 H new ATOM 42 N PHE A 4 -2.097 1.414 0.918 1.00 0.00 N ATOM 43 CA PHE A 4 -1.366 1.479 -0.387 1.00 0.00 C ATOM 44 C PHE A 4 0.115 1.733 -0.169 1.00 0.00 C ATOM 45 O PHE A 4 0.962 1.226 -0.875 1.00 0.00 O ATOM 46 CB PHE A 4 -2.008 2.635 -1.157 1.00 0.00 C ATOM 47 CG PHE A 4 -3.497 2.406 -1.262 1.00 0.00 C ATOM 48 CD1 PHE A 4 -4.001 1.497 -2.199 1.00 0.00 C ATOM 49 CD2 PHE A 4 -4.369 3.102 -0.419 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.383 1.286 -2.293 1.00 0.00 C ATOM 51 CE2 PHE A 4 -5.749 2.891 -0.511 1.00 0.00 C ATOM 52 CZ PHE A 4 -6.257 1.984 -1.448 1.00 0.00 C ATOM 0 H PHE A 4 -1.718 2.005 1.658 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.438 0.539 -0.934 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.810 3.579 -0.649 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.570 2.710 -2.152 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.326 0.959 -2.848 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.977 3.803 0.303 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.775 0.586 -3.016 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.422 3.428 0.141 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.322 1.822 -1.520 1.00 0.00 H new ATOM 62 N GLY A 5 0.417 2.499 0.815 1.00 0.00 N ATOM 63 CA GLY A 5 1.840 2.802 1.143 1.00 0.00 C ATOM 64 C GLY A 5 2.267 1.930 2.325 1.00 0.00 C ATOM 65 O GLY A 5 3.166 2.266 3.072 1.00 0.00 O ATOM 0 H GLY A 5 -0.266 2.944 1.427 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.477 2.607 0.280 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.954 3.857 1.391 1.00 0.00 H new ATOM 69 N ALA A 6 1.593 0.828 2.516 1.00 0.00 N ATOM 70 CA ALA A 6 1.887 -0.062 3.640 1.00 0.00 C ATOM 71 C ALA A 6 1.751 -1.523 3.236 1.00 0.00 C ATOM 72 O ALA A 6 2.272 -2.421 3.868 1.00 0.00 O ATOM 73 CB ALA A 6 0.787 0.288 4.601 1.00 0.00 C ATOM 0 H ALA A 6 0.832 0.512 1.914 1.00 0.00 H new ATOM 0 HA ALA A 6 2.898 0.056 4.029 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.887 -0.315 5.504 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.853 1.344 4.861 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.179 0.089 4.137 1.00 0.00 H new ATOM 79 N ILE A 7 1.042 -1.745 2.189 1.00 0.00 N ATOM 80 CA ILE A 7 0.810 -3.109 1.682 1.00 0.00 C ATOM 81 C ILE A 7 1.996 -3.549 0.791 1.00 0.00 C ATOM 82 O ILE A 7 2.015 -4.634 0.251 1.00 0.00 O ATOM 83 CB ILE A 7 -0.538 -3.015 0.962 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.361 -3.312 -0.486 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.173 -1.650 1.138 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.229 -4.822 -0.591 1.00 0.00 C ATOM 0 H ILE A 7 0.595 -1.011 1.640 1.00 0.00 H new ATOM 0 HA ILE A 7 0.762 -3.879 2.452 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.207 -3.752 1.407 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.212 -2.954 -1.065 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.525 -2.815 -0.881 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.128 -1.622 0.613 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.337 -1.459 2.199 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.512 -0.886 0.729 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.096 -5.104 -1.635 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.634 -5.153 -0.013 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.130 -5.294 -0.200 1.00 0.00 H new ATOM 98 N LEU A 8 3.014 -2.728 0.669 1.00 0.00 N ATOM 99 CA LEU A 8 4.197 -3.126 -0.159 1.00 0.00 C ATOM 100 C LEU A 8 5.176 -3.968 0.672 1.00 0.00 C ATOM 101 O LEU A 8 6.284 -4.232 0.248 1.00 0.00 O ATOM 102 CB LEU A 8 4.882 -1.818 -0.582 1.00 0.00 C ATOM 103 CG LEU A 8 3.901 -0.864 -1.284 1.00 0.00 C ATOM 104 CD1 LEU A 8 2.778 -1.645 -1.974 1.00 0.00 C ATOM 105 CD2 LEU A 8 3.300 0.090 -0.253 1.00 0.00 C ATOM 0 H LEU A 8 3.076 -1.807 1.103 1.00 0.00 H new ATOM 0 HA LEU A 8 3.889 -3.723 -1.018 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.302 -1.327 0.296 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.713 -2.042 -1.251 1.00 0.00 H new ATOM 0 HG LEU A 8 4.445 -0.301 -2.042 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.097 -0.948 -2.463 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.206 -2.317 -2.718 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.230 -2.227 -1.232 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.604 0.768 -0.747 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.770 -0.483 0.508 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.097 0.667 0.217 1.00 0.00 H new ATOM 117 N SER A 9 4.785 -4.388 1.847 1.00 0.00 N ATOM 118 CA SER A 9 5.707 -5.207 2.689 1.00 0.00 C ATOM 119 C SER A 9 4.907 -6.163 3.576 1.00 0.00 C ATOM 120 O SER A 9 4.907 -7.361 3.371 1.00 0.00 O ATOM 121 CB SER A 9 6.468 -4.192 3.542 1.00 0.00 C ATOM 122 OG SER A 9 7.457 -3.556 2.744 1.00 0.00 O ATOM 0 H SER A 9 3.871 -4.200 2.259 1.00 0.00 H new ATOM 0 HA SER A 9 6.379 -5.821 2.089 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.779 -3.451 3.947 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.935 -4.691 4.391 1.00 0.00 H new ATOM 0 HG SER A 9 7.320 -3.793 1.803 1.00 0.00 H new ATOM 128 N SER A 10 4.223 -5.643 4.559 1.00 0.00 N ATOM 129 CA SER A 10 3.424 -6.505 5.451 1.00 0.00 C ATOM 130 C SER A 10 2.271 -5.709 6.070 1.00 0.00 C ATOM 131 O SER A 10 1.145 -5.906 5.644 1.00 0.00 O ATOM 132 CB SER A 10 4.396 -6.985 6.529 1.00 0.00 C ATOM 133 OG SER A 10 4.956 -8.230 6.133 1.00 0.00 O ATOM 134 OXT SER A 10 2.536 -4.916 6.958 1.00 0.00 O ATOM 0 H SER A 10 4.189 -4.647 4.777 1.00 0.00 H new ATOM 0 HA SER A 10 2.974 -7.342 4.916 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.186 -6.248 6.678 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.877 -7.093 7.482 1.00 0.00 H new ATOM 0 HG SER A 10 5.069 -8.243 5.160 1.00 0.00 H new TER 140 SER A 10