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+ -107:sc= 0.0766 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 ASN : amide:sc= -0.0544 X(o=-0.054,f=0) USER MOD Single : A 3 ASN : amide:sc= 0.191! K(o=0.19!,f=-0.96) USER MOD Single : A 9 SER OG : rot 115:sc= 1.21 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.679 4.379 8.557 1.00 0.00 N ATOM 2 CA SER A 1 -1.543 4.476 7.075 1.00 0.00 C ATOM 3 C SER A 1 -2.902 4.262 6.404 1.00 0.00 C ATOM 4 O SER A 1 -3.922 4.176 7.061 1.00 0.00 O ATOM 5 CB SER A 1 -0.576 3.357 6.692 1.00 0.00 C ATOM 6 OG SER A 1 0.759 3.836 6.794 1.00 0.00 O ATOM 0 H1 SER A 1 -1.597 5.327 8.976 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.607 3.974 8.795 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.928 3.768 8.935 1.00 0.00 H new ATOM 0 HA SER A 1 -1.182 5.454 6.757 1.00 0.00 H new ATOM 0 HB2 SER A 1 -0.718 2.498 7.348 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.777 3.019 5.675 1.00 0.00 H new ATOM 0 HG SER A 1 1.383 3.120 6.551 1.00 0.00 H new ATOM 14 N ASN A 2 -2.925 4.184 5.100 1.00 0.00 N ATOM 15 CA ASN A 2 -4.201 3.985 4.386 1.00 0.00 C ATOM 16 C ASN A 2 -4.359 2.519 3.964 1.00 0.00 C ATOM 17 O ASN A 2 -4.988 1.737 4.645 1.00 0.00 O ATOM 18 CB ASN A 2 -4.125 4.905 3.165 1.00 0.00 C ATOM 19 CG ASN A 2 -4.155 6.365 3.621 1.00 0.00 C ATOM 20 OD1 ASN A 2 -3.285 7.139 3.276 1.00 0.00 O ATOM 21 ND2 ASN A 2 -5.129 6.777 4.385 1.00 0.00 N ATOM 0 H ASN A 2 -2.102 4.251 4.501 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.063 4.219 5.011 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.212 4.707 2.604 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.961 4.706 2.494 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -5.160 7.749 4.692 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.860 6.127 4.675 1.00 0.00 H new ATOM 28 N ASN A 3 -3.788 2.141 2.846 1.00 0.00 N ATOM 29 CA ASN A 3 -3.895 0.732 2.375 1.00 0.00 C ATOM 30 C ASN A 3 -3.144 0.565 1.052 1.00 0.00 C ATOM 31 O ASN A 3 -3.615 -0.083 0.137 1.00 0.00 O ATOM 32 CB ASN A 3 -5.393 0.480 2.173 1.00 0.00 C ATOM 33 CG ASN A 3 -5.857 -0.642 3.103 1.00 0.00 C ATOM 34 OD1 ASN A 3 -5.795 -1.803 2.752 1.00 0.00 O ATOM 35 ND2 ASN A 3 -6.322 -0.340 4.282 1.00 0.00 N ATOM 0 H ASN A 3 -3.249 2.757 2.237 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.461 0.029 3.086 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.956 1.391 2.377 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.590 0.210 1.135 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.635 -1.079 4.912 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.373 0.636 4.575 1.00 0.00 H new ATOM 42 N PHE A 4 -1.981 1.150 0.940 1.00 0.00 N ATOM 43 CA PHE A 4 -1.201 1.031 -0.328 1.00 0.00 C ATOM 44 C PHE A 4 0.284 1.043 -0.029 1.00 0.00 C ATOM 45 O PHE A 4 0.998 0.087 -0.262 1.00 0.00 O ATOM 46 CB PHE A 4 -1.598 2.247 -1.167 1.00 0.00 C ATOM 47 CG PHE A 4 -3.100 2.296 -1.305 1.00 0.00 C ATOM 48 CD1 PHE A 4 -3.746 1.473 -2.233 1.00 0.00 C ATOM 49 CD2 PHE A 4 -3.845 3.164 -0.499 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.139 1.519 -2.359 1.00 0.00 C ATOM 51 CE2 PHE A 4 -5.240 3.211 -0.624 1.00 0.00 C ATOM 52 CZ PHE A 4 -5.887 2.390 -1.554 1.00 0.00 C ATOM 0 H PHE A 4 -1.537 1.705 1.671 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.411 0.099 -0.854 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.236 3.161 -0.696 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.134 2.190 -2.151 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.170 0.802 -2.853 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.345 3.797 0.219 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.638 0.884 -3.076 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.816 3.881 -0.002 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.962 2.427 -1.652 1.00 0.00 H new ATOM 62 N GLY A 5 0.730 2.117 0.501 1.00 0.00 N ATOM 63 CA GLY A 5 2.170 2.248 0.862 1.00 0.00 C ATOM 64 C GLY A 5 2.473 1.302 2.026 1.00 0.00 C ATOM 65 O GLY A 5 3.601 0.915 2.254 1.00 0.00 O ATOM 0 H GLY A 5 0.160 2.936 0.711 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.798 2.005 0.005 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.397 3.277 1.142 1.00 0.00 H new ATOM 69 N ALA A 6 1.463 0.933 2.765 1.00 0.00 N ATOM 70 CA ALA A 6 1.657 0.020 3.912 1.00 0.00 C ATOM 71 C ALA A 6 1.653 -1.426 3.453 1.00 0.00 C ATOM 72 O ALA A 6 2.257 -2.298 4.049 1.00 0.00 O ATOM 73 CB ALA A 6 0.463 0.277 4.808 1.00 0.00 C ATOM 0 H ALA A 6 0.500 1.233 2.615 1.00 0.00 H new ATOM 0 HA ALA A 6 2.609 0.191 4.414 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.525 -0.362 5.689 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.458 1.322 5.117 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.455 0.056 4.263 1.00 0.00 H new ATOM 79 N ILE A 7 0.966 -1.666 2.397 1.00 0.00 N ATOM 80 CA ILE A 7 0.864 -3.022 1.836 1.00 0.00 C ATOM 81 C ILE A 7 2.062 -3.283 0.921 1.00 0.00 C ATOM 82 O ILE A 7 2.395 -4.410 0.609 1.00 0.00 O ATOM 83 CB ILE A 7 -0.488 -3.039 1.120 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.274 -3.192 -0.353 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.288 -1.781 1.402 1.00 0.00 C ATOM 86 CD1 ILE A 7 0.169 -4.630 -0.573 1.00 0.00 C ATOM 0 H ILE A 7 0.451 -0.955 1.878 1.00 0.00 H new ATOM 0 HA ILE A 7 0.898 -3.822 2.576 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.061 -3.885 1.499 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.191 -2.979 -0.903 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.482 -2.493 -0.711 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.241 -1.831 0.876 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.469 -1.697 2.474 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.729 -0.910 1.059 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.341 -4.799 -1.636 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.092 -4.815 -0.023 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.607 -5.308 -0.218 1.00 0.00 H new ATOM 98 N LEU A 8 2.730 -2.246 0.531 1.00 0.00 N ATOM 99 CA LEU A 8 3.925 -2.406 -0.336 1.00 0.00 C ATOM 100 C LEU A 8 5.193 -2.349 0.530 1.00 0.00 C ATOM 101 O LEU A 8 6.270 -2.735 0.120 1.00 0.00 O ATOM 102 CB LEU A 8 3.768 -1.277 -1.384 1.00 0.00 C ATOM 103 CG LEU A 8 5.004 -0.401 -1.466 1.00 0.00 C ATOM 104 CD1 LEU A 8 5.249 0.213 -0.090 1.00 0.00 C ATOM 105 CD2 LEU A 8 6.194 -1.257 -1.920 1.00 0.00 C ATOM 0 H LEU A 8 2.500 -1.283 0.776 1.00 0.00 H new ATOM 0 HA LEU A 8 4.014 -3.363 -0.851 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.569 -1.715 -2.362 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.905 -0.663 -1.128 1.00 0.00 H new ATOM 0 HG LEU A 8 4.871 0.403 -2.190 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.135 0.847 -0.127 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.386 0.812 0.200 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.402 -0.581 0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.087 -0.635 -1.982 1.00 0.00 H new ATOM 0 HD22 LEU A 8 6.360 -2.060 -1.202 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.982 -1.685 -2.900 1.00 0.00 H new ATOM 117 N SER A 9 5.055 -1.900 1.742 1.00 0.00 N ATOM 118 CA SER A 9 6.225 -1.828 2.663 1.00 0.00 C ATOM 119 C SER A 9 6.357 -3.130 3.461 1.00 0.00 C ATOM 120 O SER A 9 7.381 -3.396 4.063 1.00 0.00 O ATOM 121 CB SER A 9 5.918 -0.657 3.596 1.00 0.00 C ATOM 122 OG SER A 9 6.061 0.563 2.882 1.00 0.00 O ATOM 0 H SER A 9 4.174 -1.576 2.141 1.00 0.00 H new ATOM 0 HA SER A 9 7.164 -1.691 2.127 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.905 -0.746 3.988 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.593 -0.672 4.452 1.00 0.00 H new ATOM 0 HG SER A 9 5.191 1.009 2.819 1.00 0.00 H new ATOM 128 N SER A 10 5.335 -3.944 3.468 1.00 0.00 N ATOM 129 CA SER A 10 5.400 -5.217 4.213 1.00 0.00 C ATOM 130 C SER A 10 4.452 -6.245 3.589 1.00 0.00 C ATOM 131 O SER A 10 3.552 -5.835 2.875 1.00 0.00 O ATOM 132 CB SER A 10 4.970 -4.874 5.638 1.00 0.00 C ATOM 133 OG SER A 10 5.833 -5.526 6.560 1.00 0.00 O ATOM 134 OXT SER A 10 4.642 -7.425 3.837 1.00 0.00 O ATOM 0 H SER A 10 4.454 -3.772 2.983 1.00 0.00 H new ATOM 0 HA SER A 10 6.398 -5.656 4.191 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.005 -3.795 5.791 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.939 -5.187 5.804 1.00 0.00 H new ATOM 0 HG SER A 10 5.560 -5.306 7.475 1.00 0.00 H new TER 140 SER A 10