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+ -122:sc= 0.102 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0132 USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.0081) USER MOD Single : A 3 ASN : amide:sc= -1.98 X(o=-2,f=-1.6) 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 -5.483 4.842 8.933 1.00 0.00 N ATOM 2 CA SER A 1 -4.525 4.986 7.800 1.00 0.00 C ATOM 3 C SER A 1 -5.166 4.496 6.499 1.00 0.00 C ATOM 4 O SER A 1 -6.340 4.181 6.454 1.00 0.00 O ATOM 5 CB SER A 1 -3.333 4.106 8.173 1.00 0.00 C ATOM 6 OG SER A 1 -2.249 4.386 7.297 1.00 0.00 O ATOM 0 H1 SER A 1 -5.640 5.770 9.375 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.387 4.471 8.578 1.00 0.00 H new ATOM 0 H3 SER A 1 -5.091 4.185 9.637 1.00 0.00 H new ATOM 0 HA SER A 1 -4.231 6.023 7.639 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.038 4.292 9.206 1.00 0.00 H new ATOM 0 HB3 SER A 1 -3.608 3.053 8.105 1.00 0.00 H new ATOM 0 HG SER A 1 -1.482 3.824 7.535 1.00 0.00 H new ATOM 14 N ASN A 2 -4.403 4.435 5.438 1.00 0.00 N ATOM 15 CA ASN A 2 -4.951 3.978 4.148 1.00 0.00 C ATOM 16 C ASN A 2 -4.594 2.501 3.915 1.00 0.00 C ATOM 17 O ASN A 2 -4.704 1.685 4.810 1.00 0.00 O ATOM 18 CB ASN A 2 -4.300 4.882 3.095 1.00 0.00 C ATOM 19 CG ASN A 2 -4.581 6.350 3.428 1.00 0.00 C ATOM 20 OD1 ASN A 2 -5.716 6.731 3.636 1.00 0.00 O ATOM 21 ND2 ASN A 2 -3.588 7.195 3.487 1.00 0.00 N ATOM 0 H ASN A 2 -3.415 4.687 5.421 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.038 4.043 4.109 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.225 4.706 3.065 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.690 4.643 2.106 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.765 8.175 3.708 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.635 6.875 3.312 1.00 0.00 H new ATOM 28 N ASN A 3 -4.161 2.149 2.730 1.00 0.00 N ATOM 29 CA ASN A 3 -3.794 0.740 2.451 1.00 0.00 C ATOM 30 C ASN A 3 -3.154 0.630 1.063 1.00 0.00 C ATOM 31 O ASN A 3 -3.675 -0.017 0.177 1.00 0.00 O ATOM 32 CB ASN A 3 -5.107 -0.045 2.506 1.00 0.00 C ATOM 33 CG ASN A 3 -5.192 -0.813 3.827 1.00 0.00 C ATOM 34 OD1 ASN A 3 -4.398 -1.697 4.081 1.00 0.00 O ATOM 35 ND2 ASN A 3 -6.128 -0.509 4.685 1.00 0.00 N ATOM 0 H ASN A 3 -4.048 2.787 1.943 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.070 0.355 3.169 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.953 0.636 2.415 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.163 -0.738 1.667 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.193 -1.014 5.569 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.794 0.233 4.471 1.00 0.00 H new ATOM 42 N PHE A 4 -2.024 1.262 0.872 1.00 0.00 N ATOM 43 CA PHE A 4 -1.346 1.198 -0.461 1.00 0.00 C ATOM 44 C PHE A 4 0.162 1.277 -0.298 1.00 0.00 C ATOM 45 O PHE A 4 0.918 0.626 -0.989 1.00 0.00 O ATOM 46 CB PHE A 4 -1.871 2.400 -1.247 1.00 0.00 C ATOM 47 CG PHE A 4 -3.379 2.368 -1.269 1.00 0.00 C ATOM 48 CD1 PHE A 4 -4.048 1.475 -2.113 1.00 0.00 C ATOM 49 CD2 PHE A 4 -4.106 3.228 -0.441 1.00 0.00 C ATOM 50 CE1 PHE A 4 -5.447 1.444 -2.130 1.00 0.00 C ATOM 51 CE2 PHE A 4 -5.506 3.199 -0.457 1.00 0.00 C ATOM 52 CZ PHE A 4 -6.176 2.307 -1.303 1.00 0.00 C ATOM 0 H PHE A 4 -1.542 1.818 1.578 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.555 0.260 -0.976 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.523 3.327 -0.790 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.481 2.380 -2.265 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.485 0.810 -2.751 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.588 3.915 0.211 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.964 0.755 -2.781 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.068 3.864 0.182 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.256 2.285 -1.318 1.00 0.00 H new ATOM 62 N GLY A 5 0.584 2.057 0.626 1.00 0.00 N ATOM 63 CA GLY A 5 2.043 2.201 0.898 1.00 0.00 C ATOM 64 C GLY A 5 2.429 1.208 1.995 1.00 0.00 C ATOM 65 O GLY A 5 3.548 0.743 2.068 1.00 0.00 O ATOM 0 H GLY A 5 -0.020 2.619 1.225 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.619 2.009 -0.007 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.272 3.220 1.211 1.00 0.00 H new ATOM 69 N ALA A 6 1.492 0.881 2.844 1.00 0.00 N ATOM 70 CA ALA A 6 1.757 -0.076 3.942 1.00 0.00 C ATOM 71 C ALA A 6 1.698 -1.502 3.426 1.00 0.00 C ATOM 72 O ALA A 6 2.283 -2.415 3.973 1.00 0.00 O ATOM 73 CB ALA A 6 0.624 0.151 4.923 1.00 0.00 C ATOM 0 H ALA A 6 0.540 1.246 2.817 1.00 0.00 H new ATOM 0 HA ALA A 6 2.742 0.070 4.385 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.740 -0.520 5.774 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.645 1.184 5.270 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.328 -0.048 4.431 1.00 0.00 H new ATOM 79 N ILE A 7 0.985 -1.674 2.374 1.00 0.00 N ATOM 80 CA ILE A 7 0.830 -3.000 1.757 1.00 0.00 C ATOM 81 C ILE A 7 2.040 -3.281 0.856 1.00 0.00 C ATOM 82 O ILE A 7 2.290 -4.398 0.449 1.00 0.00 O ATOM 83 CB ILE A 7 -0.511 -2.928 1.023 1.00 0.00 C ATOM 84 CG1 ILE A 7 -0.284 -3.057 -0.447 1.00 0.00 C ATOM 85 CG2 ILE A 7 -1.244 -1.635 1.323 1.00 0.00 C ATOM 86 CD1 ILE A 7 0.057 -4.516 -0.701 1.00 0.00 C ATOM 0 H ILE A 7 0.484 -0.925 1.896 1.00 0.00 H new ATOM 0 HA ILE A 7 0.811 -3.832 2.461 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.134 -3.751 1.374 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.173 -2.763 -1.005 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.527 -2.406 -0.774 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.191 -1.620 0.784 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.435 -1.565 2.394 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.634 -0.789 1.007 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.234 -4.668 -1.766 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.954 -4.783 -0.142 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.772 -5.145 -0.377 1.00 0.00 H new ATOM 98 N LEU A 8 2.813 -2.272 0.581 1.00 0.00 N ATOM 99 CA LEU A 8 4.031 -2.459 -0.265 1.00 0.00 C ATOM 100 C LEU A 8 5.234 -2.848 0.601 1.00 0.00 C ATOM 101 O LEU A 8 6.350 -2.442 0.342 1.00 0.00 O ATOM 102 CB LEU A 8 4.271 -1.102 -0.924 1.00 0.00 C ATOM 103 CG LEU A 8 3.716 -1.131 -2.346 1.00 0.00 C ATOM 104 CD1 LEU A 8 2.227 -1.476 -2.298 1.00 0.00 C ATOM 105 CD2 LEU A 8 3.906 0.241 -2.995 1.00 0.00 C ATOM 0 H LEU A 8 2.657 -1.318 0.906 1.00 0.00 H new ATOM 0 HA LEU A 8 3.898 -3.255 -0.998 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.787 -0.313 -0.348 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.337 -0.876 -0.941 1.00 0.00 H new ATOM 0 HG LEU A 8 4.245 -1.882 -2.932 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.826 -1.498 -3.311 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.095 -2.453 -1.834 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.698 -0.723 -1.714 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.510 0.221 -4.010 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.376 0.995 -2.413 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.968 0.486 -3.024 1.00 0.00 H new ATOM 117 N SER A 9 5.019 -3.630 1.625 1.00 0.00 N ATOM 118 CA SER A 9 6.152 -4.042 2.504 1.00 0.00 C ATOM 119 C SER A 9 5.854 -5.399 3.146 1.00 0.00 C ATOM 120 O SER A 9 6.502 -6.388 2.860 1.00 0.00 O ATOM 121 CB SER A 9 6.241 -2.952 3.571 1.00 0.00 C ATOM 122 OG SER A 9 7.297 -3.259 4.470 1.00 0.00 O ATOM 0 H SER A 9 4.107 -4.002 1.891 1.00 0.00 H new ATOM 0 HA SER A 9 7.086 -4.149 1.953 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.416 -1.983 3.103 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.297 -2.879 4.112 1.00 0.00 H new ATOM 0 HG SER A 9 7.357 -2.560 5.155 1.00 0.00 H new ATOM 128 N SER A 10 4.882 -5.453 4.016 1.00 0.00 N ATOM 129 CA SER A 10 4.541 -6.728 4.682 1.00 0.00 C ATOM 130 C SER A 10 3.581 -7.546 3.814 1.00 0.00 C ATOM 131 O SER A 10 4.044 -8.462 3.154 1.00 0.00 O ATOM 132 CB SER A 10 3.869 -6.326 5.993 1.00 0.00 C ATOM 133 OG SER A 10 3.498 -7.496 6.710 1.00 0.00 O ATOM 134 OXT SER A 10 2.399 -7.241 3.823 1.00 0.00 O ATOM 0 H SER A 10 4.308 -4.656 4.292 1.00 0.00 H new ATOM 0 HA SER A 10 5.420 -7.350 4.849 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.548 -5.719 6.592 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.989 -5.715 5.791 1.00 0.00 H new ATOM 0 HG SER A 10 3.068 -7.241 7.553 1.00 0.00 H new TER 140 SER A 10