USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=4 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+ 151:sc= 0.136 (180deg=0.00689) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0542 USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 ASN : amide:sc= -1.22! X(o=-1.2!,f=-0.98) USER MOD Single : A 9 SER OG : rot -94:sc= 0.871 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.252 6.125 7.483 1.00 0.00 N ATOM 2 CA SER A 1 -2.054 5.320 6.242 1.00 0.00 C ATOM 3 C SER A 1 -3.386 4.719 5.785 1.00 0.00 C ATOM 4 O SER A 1 -4.261 4.448 6.584 1.00 0.00 O ATOM 5 CB SER A 1 -1.076 4.217 6.640 1.00 0.00 C ATOM 6 OG SER A 1 0.110 4.806 7.159 1.00 0.00 O ATOM 0 H1 SER A 1 -1.378 6.115 8.047 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.488 7.105 7.227 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.029 5.717 8.041 1.00 0.00 H new ATOM 0 HA SER A 1 -1.676 5.920 5.414 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.529 3.565 7.387 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.839 3.596 5.776 1.00 0.00 H new ATOM 0 HG SER A 1 0.740 4.101 7.417 1.00 0.00 H new ATOM 14 N ASN A 2 -3.548 4.514 4.504 1.00 0.00 N ATOM 15 CA ASN A 2 -4.807 3.943 3.993 1.00 0.00 C ATOM 16 C ASN A 2 -4.649 2.442 3.725 1.00 0.00 C ATOM 17 O ASN A 2 -5.064 1.617 4.513 1.00 0.00 O ATOM 18 CB ASN A 2 -5.091 4.696 2.693 1.00 0.00 C ATOM 19 CG ASN A 2 -5.488 6.138 3.015 1.00 0.00 C ATOM 20 OD1 ASN A 2 -4.666 7.032 2.962 1.00 0.00 O ATOM 21 ND2 ASN A 2 -6.721 6.404 3.348 1.00 0.00 N ATOM 0 H ASN A 2 -2.849 4.723 3.791 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.622 4.048 4.709 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.208 4.685 2.053 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.891 4.202 2.141 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.996 7.362 3.564 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -7.410 5.654 3.392 1.00 0.00 H new ATOM 28 N ASN A 3 -4.044 2.088 2.621 1.00 0.00 N ATOM 29 CA ASN A 3 -3.847 0.654 2.289 1.00 0.00 C ATOM 30 C ASN A 3 -3.057 0.528 0.984 1.00 0.00 C ATOM 31 O ASN A 3 -3.282 -0.369 0.194 1.00 0.00 O ATOM 32 CB ASN A 3 -5.254 0.071 2.122 1.00 0.00 C ATOM 33 CG ASN A 3 -5.515 -0.963 3.218 1.00 0.00 C ATOM 34 OD1 ASN A 3 -5.089 -2.096 3.117 1.00 0.00 O ATOM 35 ND2 ASN A 3 -6.202 -0.616 4.271 1.00 0.00 N ATOM 0 H ASN A 3 -3.676 2.742 1.930 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.287 0.128 3.062 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.997 0.867 2.175 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.352 -0.392 1.140 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.382 -1.296 5.010 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.560 0.335 4.356 1.00 0.00 H new ATOM 42 N PHE A 4 -2.142 1.430 0.745 1.00 0.00 N ATOM 43 CA PHE A 4 -1.341 1.367 -0.519 1.00 0.00 C ATOM 44 C PHE A 4 0.088 1.887 -0.293 1.00 0.00 C ATOM 45 O PHE A 4 0.891 1.928 -1.203 1.00 0.00 O ATOM 46 CB PHE A 4 -2.092 2.255 -1.510 1.00 0.00 C ATOM 47 CG PHE A 4 -3.550 1.861 -1.519 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.974 0.757 -2.266 1.00 0.00 C ATOM 49 CD2 PHE A 4 -4.471 2.600 -0.772 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.327 0.394 -2.267 1.00 0.00 C ATOM 51 CE2 PHE A 4 -5.824 2.239 -0.774 1.00 0.00 C ATOM 52 CZ PHE A 4 -6.252 1.136 -1.523 1.00 0.00 C ATOM 0 H PHE A 4 -1.913 2.206 1.366 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.238 0.345 -0.883 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.987 3.303 -1.230 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.667 2.148 -2.508 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.260 0.186 -2.841 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.139 3.449 -0.193 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.657 -0.459 -2.842 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.537 2.811 -0.198 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.296 0.858 -1.527 1.00 0.00 H new ATOM 62 N GLY A 5 0.416 2.255 0.917 1.00 0.00 N ATOM 63 CA GLY A 5 1.792 2.736 1.223 1.00 0.00 C ATOM 64 C GLY A 5 2.352 1.866 2.352 1.00 0.00 C ATOM 65 O GLY A 5 3.386 2.150 2.924 1.00 0.00 O ATOM 0 H GLY A 5 -0.220 2.242 1.715 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.426 2.669 0.339 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.773 3.784 1.522 1.00 0.00 H new ATOM 69 N ALA A 6 1.644 0.818 2.687 1.00 0.00 N ATOM 70 CA ALA A 6 2.054 -0.076 3.771 1.00 0.00 C ATOM 71 C ALA A 6 1.911 -1.532 3.356 1.00 0.00 C ATOM 72 O ALA A 6 2.514 -2.426 3.915 1.00 0.00 O ATOM 73 CB ALA A 6 1.047 0.236 4.847 1.00 0.00 C ATOM 0 H ALA A 6 0.773 0.551 2.229 1.00 0.00 H new ATOM 0 HA ALA A 6 3.093 0.063 4.069 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.250 -0.378 5.724 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.118 1.290 5.117 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.043 0.023 4.479 1.00 0.00 H new ATOM 79 N ILE A 7 1.102 -1.755 2.382 1.00 0.00 N ATOM 80 CA ILE A 7 0.857 -3.116 1.880 1.00 0.00 C ATOM 81 C ILE A 7 1.969 -3.511 0.884 1.00 0.00 C ATOM 82 O ILE A 7 2.026 -4.624 0.405 1.00 0.00 O ATOM 83 CB ILE A 7 -0.551 -3.057 1.284 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.490 -3.325 -0.180 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.218 -1.720 1.537 1.00 0.00 C ATOM 86 CD1 ILE A 7 -0.292 -4.825 -0.327 1.00 0.00 C ATOM 0 H ILE A 7 0.581 -1.026 1.895 1.00 0.00 H new ATOM 0 HA ILE A 7 0.894 -3.894 2.642 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.152 -3.822 1.776 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.407 -3.003 -0.674 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.331 -2.777 -0.643 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.215 -1.722 1.097 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.295 -1.549 2.611 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.624 -0.926 1.085 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.240 -5.083 -1.385 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.635 -5.120 0.165 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.129 -5.349 0.133 1.00 0.00 H new ATOM 98 N LEU A 8 2.885 -2.617 0.608 1.00 0.00 N ATOM 99 CA LEU A 8 4.006 -2.960 -0.323 1.00 0.00 C ATOM 100 C LEU A 8 5.109 -3.710 0.434 1.00 0.00 C ATOM 101 O LEU A 8 6.121 -4.076 -0.131 1.00 0.00 O ATOM 102 CB LEU A 8 4.554 -1.620 -0.840 1.00 0.00 C ATOM 103 CG LEU A 8 3.450 -0.767 -1.489 1.00 0.00 C ATOM 104 CD1 LEU A 8 2.343 -1.655 -2.061 1.00 0.00 C ATOM 105 CD2 LEU A 8 2.857 0.181 -0.443 1.00 0.00 C ATOM 0 H LEU A 8 2.906 -1.669 0.984 1.00 0.00 H new ATOM 0 HA LEU A 8 3.664 -3.599 -1.137 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.003 -1.068 -0.015 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.345 -1.806 -1.567 1.00 0.00 H new ATOM 0 HG LEU A 8 3.889 -0.192 -2.304 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.573 -1.030 -2.515 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.763 -2.319 -2.816 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.903 -2.249 -1.260 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.075 0.786 -0.902 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.433 -0.400 0.376 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.641 0.833 -0.057 1.00 0.00 H new ATOM 117 N SER A 9 4.922 -3.940 1.706 1.00 0.00 N ATOM 118 CA SER A 9 5.957 -4.666 2.499 1.00 0.00 C ATOM 119 C SER A 9 5.692 -6.173 2.459 1.00 0.00 C ATOM 120 O SER A 9 6.522 -6.948 2.026 1.00 0.00 O ATOM 121 CB SER A 9 5.811 -4.132 3.924 1.00 0.00 C ATOM 122 OG SER A 9 4.483 -4.363 4.377 1.00 0.00 O ATOM 0 H SER A 9 4.095 -3.656 2.232 1.00 0.00 H new ATOM 0 HA SER A 9 6.962 -4.511 2.108 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.524 -4.625 4.585 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.037 -3.066 3.950 1.00 0.00 H new ATOM 0 HG SER A 9 3.934 -3.571 4.198 1.00 0.00 H new ATOM 128 N SER A 10 4.536 -6.593 2.902 1.00 0.00 N ATOM 129 CA SER A 10 4.207 -8.033 2.887 1.00 0.00 C ATOM 130 C SER A 10 2.690 -8.230 2.826 1.00 0.00 C ATOM 131 O SER A 10 2.180 -8.418 1.733 1.00 0.00 O ATOM 132 CB SER A 10 4.779 -8.594 4.188 1.00 0.00 C ATOM 133 OG SER A 10 4.566 -9.998 4.227 1.00 0.00 O ATOM 134 OXT SER A 10 2.065 -8.190 3.873 1.00 0.00 O ATOM 0 H SER A 10 3.805 -5.988 3.275 1.00 0.00 H new ATOM 0 HA SER A 10 4.624 -8.540 2.017 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.844 -8.374 4.255 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.301 -8.118 5.044 1.00 0.00 H new ATOM 0 HG SER A 10 4.933 -10.362 5.060 1.00 0.00 H new TER 140 SER A 10