USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 ASN : amide:sc= -0.174 K(o=-0.17,f=-1.2!) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.233 6.294 5.078 1.00 0.00 N ATOM 2 CA SER A 1 0.839 5.125 5.916 1.00 0.00 C ATOM 3 C SER A 1 -0.641 4.796 5.703 1.00 0.00 C ATOM 4 O SER A 1 -1.485 5.140 6.508 1.00 0.00 O ATOM 5 CB SER A 1 1.087 5.570 7.358 1.00 0.00 C ATOM 6 OG SER A 1 1.243 4.422 8.182 1.00 0.00 O ATOM 0 H1 SER A 1 2.239 6.508 5.231 1.00 0.00 H new ATOM 0 H2 SER A 1 1.075 6.071 4.075 1.00 0.00 H new ATOM 0 H3 SER A 1 0.660 7.120 5.343 1.00 0.00 H new ATOM 0 HA SER A 1 1.403 4.227 5.663 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.979 6.194 7.410 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.253 6.176 7.713 1.00 0.00 H new ATOM 0 HG SER A 1 1.404 4.703 9.107 1.00 0.00 H new ATOM 14 N ASN A 2 -0.961 4.128 4.628 1.00 0.00 N ATOM 15 CA ASN A 2 -2.366 3.771 4.361 1.00 0.00 C ATOM 16 C ASN A 2 -2.456 2.358 3.778 1.00 0.00 C ATOM 17 O ASN A 2 -1.553 1.560 3.918 1.00 0.00 O ATOM 18 CB ASN A 2 -2.868 4.810 3.354 1.00 0.00 C ATOM 19 CG ASN A 2 -3.966 5.662 3.997 1.00 0.00 C ATOM 20 OD1 ASN A 2 -4.734 5.177 4.803 1.00 0.00 O ATOM 21 ND2 ASN A 2 -4.073 6.921 3.669 1.00 0.00 N ATOM 0 H ASN A 2 -0.295 3.815 3.921 1.00 0.00 H new ATOM 0 HA ASN A 2 -2.967 3.773 5.270 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.044 5.445 3.031 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.254 4.312 2.465 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.802 7.497 4.090 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.428 7.328 2.992 1.00 0.00 H new ATOM 28 N ASN A 3 -3.542 2.047 3.126 1.00 0.00 N ATOM 29 CA ASN A 3 -3.708 0.704 2.535 1.00 0.00 C ATOM 30 C ASN A 3 -3.134 0.664 1.115 1.00 0.00 C ATOM 31 O ASN A 3 -3.696 0.056 0.226 1.00 0.00 O ATOM 32 CB ASN A 3 -5.218 0.461 2.512 1.00 0.00 C ATOM 33 CG ASN A 3 -5.707 0.168 3.931 1.00 0.00 C ATOM 34 OD1 ASN A 3 -6.309 1.012 4.566 1.00 0.00 O ATOM 35 ND2 ASN A 3 -5.472 -1.002 4.460 1.00 0.00 N ATOM 0 H ASN A 3 -4.328 2.680 2.980 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.181 -0.060 3.106 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.732 1.335 2.112 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.453 -0.376 1.854 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -5.793 -1.208 5.406 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -4.967 -1.710 3.927 1.00 0.00 H new ATOM 42 N PHE A 4 -2.016 1.306 0.900 1.00 0.00 N ATOM 43 CA PHE A 4 -1.394 1.309 -0.460 1.00 0.00 C ATOM 44 C PHE A 4 0.118 1.323 -0.329 1.00 0.00 C ATOM 45 O PHE A 4 0.835 0.645 -1.037 1.00 0.00 O ATOM 46 CB PHE A 4 -1.885 2.592 -1.135 1.00 0.00 C ATOM 47 CG PHE A 4 -3.369 2.754 -0.912 1.00 0.00 C ATOM 48 CD1 PHE A 4 -4.277 1.958 -1.619 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.833 3.701 0.006 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.653 2.112 -1.408 1.00 0.00 C ATOM 51 CE2 PHE A 4 -5.207 3.855 0.219 1.00 0.00 C ATOM 52 CZ PHE A 4 -6.118 3.061 -0.489 1.00 0.00 C ATOM 0 H PHE A 4 -1.504 1.831 1.609 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.665 0.426 -1.039 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.352 3.453 -0.731 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.671 2.556 -2.203 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.917 1.226 -2.327 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.130 4.314 0.551 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.355 1.499 -1.954 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.565 4.586 0.929 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.179 3.181 -0.326 1.00 0.00 H new ATOM 62 N GLY A 5 0.580 2.077 0.598 1.00 0.00 N ATOM 63 CA GLY A 5 2.042 2.165 0.861 1.00 0.00 C ATOM 64 C GLY A 5 2.390 1.168 1.967 1.00 0.00 C ATOM 65 O GLY A 5 3.497 0.672 2.049 1.00 0.00 O ATOM 0 H GLY A 5 0.002 2.656 1.207 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.605 1.940 -0.045 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.314 3.177 1.162 1.00 0.00 H new ATOM 69 N ALA A 6 1.439 0.868 2.814 1.00 0.00 N ATOM 70 CA ALA A 6 1.680 -0.098 3.913 1.00 0.00 C ATOM 71 C ALA A 6 1.623 -1.518 3.382 1.00 0.00 C ATOM 72 O ALA A 6 2.180 -2.444 3.938 1.00 0.00 O ATOM 73 CB ALA A 6 0.531 0.128 4.874 1.00 0.00 C ATOM 0 H ALA A 6 0.497 1.259 2.786 1.00 0.00 H new ATOM 0 HA ALA A 6 2.656 0.040 4.378 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.628 -0.548 5.723 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.550 1.159 5.227 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.413 -0.064 4.364 1.00 0.00 H new ATOM 79 N ILE A 7 0.945 -1.669 2.303 1.00 0.00 N ATOM 80 CA ILE A 7 0.794 -2.985 1.660 1.00 0.00 C ATOM 81 C ILE A 7 2.038 -3.276 0.806 1.00 0.00 C ATOM 82 O ILE A 7 2.266 -4.384 0.363 1.00 0.00 O ATOM 83 CB ILE A 7 -0.510 -2.875 0.867 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.219 -2.974 -0.595 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.238 -1.577 1.163 1.00 0.00 C ATOM 86 CD1 ILE A 7 0.100 -4.435 -0.865 1.00 0.00 C ATOM 0 H ILE A 7 0.470 -0.907 1.819 1.00 0.00 H new ATOM 0 HA ILE A 7 0.729 -3.826 2.350 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.159 -3.696 1.171 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.075 -2.647 -1.185 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.620 -2.335 -0.869 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.159 -1.536 0.581 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.477 -1.528 2.225 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.601 -0.734 0.895 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.322 -4.569 -1.924 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.964 -4.734 -0.272 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.757 -5.051 -0.593 1.00 0.00 H new ATOM 98 N LEU A 8 2.862 -2.289 0.610 1.00 0.00 N ATOM 99 CA LEU A 8 4.106 -2.492 -0.189 1.00 0.00 C ATOM 100 C LEU A 8 5.227 -3.069 0.685 1.00 0.00 C ATOM 101 O LEU A 8 6.340 -3.255 0.234 1.00 0.00 O ATOM 102 CB LEU A 8 4.488 -1.100 -0.683 1.00 0.00 C ATOM 103 CG LEU A 8 4.062 -0.953 -2.142 1.00 0.00 C ATOM 104 CD1 LEU A 8 2.543 -1.111 -2.246 1.00 0.00 C ATOM 105 CD2 LEU A 8 4.476 0.427 -2.651 1.00 0.00 C ATOM 0 H LEU A 8 2.730 -1.344 0.970 1.00 0.00 H new ATOM 0 HA LEU A 8 3.952 -3.196 -1.007 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.004 -0.338 -0.072 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.563 -0.949 -0.588 1.00 0.00 H new ATOM 0 HG LEU A 8 4.545 -1.721 -2.747 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.237 -1.006 -3.287 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.254 -2.096 -1.880 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.055 -0.343 -1.645 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.174 0.536 -3.693 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.992 1.197 -2.050 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.558 0.534 -2.574 1.00 0.00 H new ATOM 117 N SER A 9 4.945 -3.350 1.930 1.00 0.00 N ATOM 118 CA SER A 9 5.997 -3.913 2.827 1.00 0.00 C ATOM 119 C SER A 9 5.355 -4.772 3.921 1.00 0.00 C ATOM 120 O SER A 9 5.432 -5.985 3.895 1.00 0.00 O ATOM 121 CB SER A 9 6.694 -2.696 3.435 1.00 0.00 C ATOM 122 OG SER A 9 8.080 -2.744 3.122 1.00 0.00 O ATOM 0 H SER A 9 4.032 -3.214 2.364 1.00 0.00 H new ATOM 0 HA SER A 9 6.697 -4.555 2.292 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.253 -1.778 3.046 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.554 -2.684 4.516 1.00 0.00 H new ATOM 0 HG SER A 9 8.530 -1.964 3.509 1.00 0.00 H new ATOM 128 N SER A 10 4.718 -4.151 4.878 1.00 0.00 N ATOM 129 CA SER A 10 4.070 -4.914 5.962 1.00 0.00 C ATOM 130 C SER A 10 2.918 -4.106 6.565 1.00 0.00 C ATOM 131 O SER A 10 2.882 -2.907 6.345 1.00 0.00 O ATOM 132 CB SER A 10 5.167 -5.158 6.997 1.00 0.00 C ATOM 133 OG SER A 10 4.587 -5.701 8.176 1.00 0.00 O ATOM 134 OXT SER A 10 2.091 -4.702 7.237 1.00 0.00 O ATOM 0 H SER A 10 4.623 -3.138 4.948 1.00 0.00 H new ATOM 0 HA SER A 10 3.642 -5.851 5.606 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.915 -5.843 6.597 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.680 -4.224 7.227 1.00 0.00 H new ATOM 0 HG SER A 10 5.288 -5.860 8.842 1.00 0.00 H new TER 140 SER A 10