USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 67 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 2 ASN : amide:sc= 0.0286 X(o=0.029,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.167 X(o=-0.17,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.153 X(o=-0.15,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N ASN A 2 -1.057 8.548 3.200 1.00 4.03 N ATOM 11 CA ASN A 2 -0.913 7.224 3.795 1.00 54.14 C ATOM 12 C ASN A 2 0.173 6.424 3.081 1.00 23.23 C ATOM 13 O ASN A 2 0.795 6.907 2.134 1.00 4.11 O ATOM 14 CB ASN A 2 -2.242 6.468 3.737 1.00 55.22 C ATOM 15 CG ASN A 2 -3.094 6.701 4.968 1.00 63.03 C ATOM 16 OD1 ASN A 2 -3.493 5.756 5.649 1.00 15.13 O ATOM 17 ND2 ASN A 2 -3.377 7.965 5.262 1.00 53.51 N ATOM 0 HA ASN A 2 -0.621 7.350 4.838 1.00 54.14 H new ATOM 0 HB2 ASN A 2 -2.796 6.780 2.851 1.00 55.22 H new ATOM 0 HB3 ASN A 2 -2.046 5.401 3.631 1.00 55.22 H new ATOM 0 HD21 ASN A 2 -3.946 8.183 6.080 1.00 53.51 H new ATOM 0 HD22 ASN A 2 -3.025 8.717 4.670 1.00 53.51 H new ATOM 24 N HIS A 3 0.394 5.196 3.542 1.00 13.13 N ATOM 25 CA HIS A 3 1.403 4.327 2.946 1.00 4.33 C ATOM 26 C HIS A 3 0.853 3.622 1.711 1.00 32.11 C ATOM 27 O HIS A 3 -0.236 3.944 1.233 1.00 61.53 O ATOM 28 CB HIS A 3 1.883 3.292 3.966 1.00 71.30 C ATOM 29 CG HIS A 3 3.380 3.209 4.078 1.00 54.05 C ATOM 30 ND1 HIS A 3 4.118 4.093 4.847 1.00 50.14 N ATOM 31 CD2 HIS A 3 4.250 2.332 3.503 1.00 53.51 C ATOM 32 CE1 HIS A 3 5.391 3.745 4.729 1.00 54.41 C ATOM 33 NE2 HIS A 3 5.521 2.685 3.926 1.00 53.00 N ATOM 0 H HIS A 3 -0.111 4.781 4.325 1.00 13.13 H new ATOM 0 HA HIS A 3 2.247 4.947 2.643 1.00 4.33 H new ATOM 0 HB2 HIS A 3 1.467 3.537 4.943 1.00 71.30 H new ATOM 0 HB3 HIS A 3 1.493 2.313 3.689 1.00 71.30 H new ATOM 0 HD2 HIS A 3 3.997 1.516 2.842 1.00 53.51 H new ATOM 0 HE1 HIS A 3 6.212 4.250 5.216 1.00 54.41 H new ATOM 0 HE2 HIS A 3 6.394 2.222 3.672 1.00 53.00 H new ATOM 41 N TRP A 4 1.612 2.660 1.197 1.00 65.31 N ATOM 42 CA TRP A 4 1.199 1.910 0.016 1.00 45.21 C ATOM 43 C TRP A 4 0.847 0.472 0.380 1.00 44.13 C ATOM 44 O TRP A 4 -0.177 -0.054 -0.053 1.00 20.10 O ATOM 45 CB TRP A 4 2.309 1.927 -1.036 1.00 73.41 C ATOM 46 CG TRP A 4 3.641 1.493 -0.502 1.00 23.40 C ATOM 47 CD1 TRP A 4 4.563 2.275 0.132 1.00 23.20 C ATOM 48 CD2 TRP A 4 4.199 0.175 -0.557 1.00 50.41 C ATOM 49 NE1 TRP A 4 5.661 1.523 0.474 1.00 43.55 N ATOM 50 CE2 TRP A 4 5.462 0.232 0.063 1.00 74.11 C ATOM 51 CE3 TRP A 4 3.754 -1.046 -1.069 1.00 1.01 C ATOM 52 CZ2 TRP A 4 6.283 -0.887 0.183 1.00 22.11 C ATOM 53 CZ3 TRP A 4 4.570 -2.155 -0.949 1.00 21.53 C ATOM 54 CH2 TRP A 4 5.822 -2.070 -0.327 1.00 21.50 C ATOM 0 H TRP A 4 2.516 2.381 1.579 1.00 65.31 H new ATOM 0 HA TRP A 4 0.310 2.388 -0.396 1.00 45.21 H new ATOM 0 HB2 TRP A 4 2.027 1.274 -1.862 1.00 73.41 H new ATOM 0 HB3 TRP A 4 2.399 2.934 -1.442 1.00 73.41 H new ATOM 0 HD1 TRP A 4 4.447 3.329 0.335 1.00 23.20 H new ATOM 0 HE1 TRP A 4 6.490 1.870 0.956 1.00 43.55 H new ATOM 0 HE3 TRP A 4 2.790 -1.122 -1.550 1.00 1.01 H new ATOM 0 HZ2 TRP A 4 7.249 -0.823 0.662 1.00 22.11 H new ATOM 0 HZ3 TRP A 4 4.236 -3.104 -1.342 1.00 21.53 H new ATOM 0 HH2 TRP A 4 6.435 -2.955 -0.248 1.00 21.50 H new ATOM 65 N ALA A 5 1.703 -0.158 1.178 1.00 41.03 N ATOM 66 CA ALA A 5 1.481 -1.535 1.602 1.00 25.11 C ATOM 67 C ALA A 5 0.095 -1.704 2.214 1.00 24.23 C ATOM 68 O ALA A 5 -0.494 -2.784 2.157 1.00 42.41 O ATOM 69 CB ALA A 5 2.552 -1.962 2.593 1.00 54.15 C ATOM 0 H ALA A 5 2.557 0.263 1.544 1.00 41.03 H new ATOM 0 HA ALA A 5 1.542 -2.174 0.721 1.00 25.11 H new ATOM 0 HB1 ALA A 5 2.373 -2.992 2.901 1.00 54.15 H new ATOM 0 HB2 ALA A 5 3.533 -1.889 2.123 1.00 54.15 H new ATOM 0 HB3 ALA A 5 2.519 -1.312 3.467 1.00 54.15 H new ATOM 75 N VAL A 6 -0.423 -0.629 2.802 1.00 73.13 N ATOM 76 CA VAL A 6 -1.742 -0.658 3.426 1.00 10.25 C ATOM 77 C VAL A 6 -2.789 -1.212 2.468 1.00 72.44 C ATOM 78 O VAL A 6 -3.772 -1.819 2.891 1.00 24.41 O ATOM 79 CB VAL A 6 -2.172 0.746 3.887 1.00 31.35 C ATOM 80 CG1 VAL A 6 -1.220 1.278 4.946 1.00 13.23 C ATOM 81 CG2 VAL A 6 -2.251 1.696 2.701 1.00 64.12 C ATOM 0 H VAL A 6 0.051 0.273 2.859 1.00 73.13 H new ATOM 0 HA VAL A 6 -1.670 -1.311 4.296 1.00 10.25 H new ATOM 0 HB VAL A 6 -3.165 0.674 4.332 1.00 31.35 H new ATOM 0 HG11 VAL A 6 -1.542 2.272 5.258 1.00 13.23 H new ATOM 0 HG12 VAL A 6 -1.222 0.609 5.806 1.00 13.23 H new ATOM 0 HG13 VAL A 6 -0.213 1.336 4.534 1.00 13.23 H new ATOM 0 HG21 VAL A 6 -2.556 2.684 3.046 1.00 64.12 H new ATOM 0 HG22 VAL A 6 -1.273 1.764 2.224 1.00 64.12 H new ATOM 0 HG23 VAL A 6 -2.980 1.321 1.982 1.00 64.12 H new ATOM 91 N GLY A 7 -2.573 -1.001 1.174 1.00 14.44 N ATOM 92 CA GLY A 7 -3.507 -1.485 0.176 1.00 32.24 C ATOM 93 C GLY A 7 -2.859 -2.433 -0.813 1.00 15.22 C ATOM 94 O GLY A 7 -3.506 -3.348 -1.324 1.00 23.24 O ATOM 0 H GLY A 7 -1.766 -0.502 0.799 1.00 14.44 H new ATOM 0 HA2 GLY A 7 -4.334 -1.993 0.673 1.00 32.24 H new ATOM 0 HA3 GLY A 7 -3.931 -0.637 -0.362 1.00 32.24 H new ATOM 98 N HIS A 8 -1.578 -2.215 -1.089 1.00 45.44 N ATOM 99 CA HIS A 8 -0.841 -3.057 -2.025 1.00 45.41 C ATOM 100 C HIS A 8 -0.466 -4.387 -1.379 1.00 50.34 C ATOM 101 O HIS A 8 -0.176 -5.364 -2.071 1.00 44.45 O ATOM 102 CB HIS A 8 0.417 -2.336 -2.508 1.00 24.14 C ATOM 103 CG HIS A 8 0.419 -2.038 -3.982 1.00 34.23 C ATOM 104 ND1 HIS A 8 1.546 -2.200 -4.772 1.00 22.11 N ATOM 105 CD2 HIS A 8 -0.588 -1.588 -4.783 1.00 74.12 C ATOM 106 CE1 HIS A 8 1.209 -1.854 -6.006 1.00 64.43 C ATOM 107 NE2 HIS A 8 -0.071 -1.477 -6.062 1.00 42.21 N ATOM 0 H HIS A 8 -1.027 -1.461 -0.677 1.00 45.44 H new ATOM 0 HA HIS A 8 -1.485 -3.259 -2.881 1.00 45.41 H new ATOM 0 HB2 HIS A 8 0.522 -1.401 -1.958 1.00 24.14 H new ATOM 0 HB3 HIS A 8 1.288 -2.946 -2.269 1.00 24.14 H new ATOM 0 HD2 HIS A 8 -1.599 -1.361 -4.477 1.00 74.12 H new ATOM 0 HE1 HIS A 8 1.879 -1.874 -6.853 1.00 64.43 H new ATOM 0 HE2 HIS A 8 -0.574 -1.165 -6.893 1.00 42.21 H new ATOM 115 N LEU A 9 -0.474 -4.417 -0.051 1.00 71.54 N ATOM 116 CA LEU A 9 -0.133 -5.629 0.688 1.00 13.13 C ATOM 117 C LEU A 9 -1.281 -6.050 1.600 1.00 65.34 C ATOM 118 O LEU A 9 -1.970 -7.034 1.333 1.00 62.44 O ATOM 119 CB LEU A 9 1.135 -5.406 1.513 1.00 62.55 C ATOM 120 CG LEU A 9 2.459 -5.632 0.784 1.00 34.20 C ATOM 121 CD1 LEU A 9 3.633 -5.327 1.701 1.00 64.03 C ATOM 122 CD2 LEU A 9 2.545 -7.061 0.264 1.00 4.14 C ATOM 0 H LEU A 9 -0.712 -3.618 0.536 1.00 71.54 H new ATOM 0 HA LEU A 9 0.046 -6.428 -0.032 1.00 13.13 H new ATOM 0 HB2 LEU A 9 1.122 -4.384 1.893 1.00 62.55 H new ATOM 0 HB3 LEU A 9 1.102 -6.068 2.378 1.00 62.55 H new ATOM 0 HG LEU A 9 2.503 -4.952 -0.067 1.00 34.20 H new ATOM 0 HD11 LEU A 9 4.567 -5.494 1.164 1.00 64.03 H new ATOM 0 HD12 LEU A 9 3.581 -4.288 2.025 1.00 64.03 H new ATOM 0 HD13 LEU A 9 3.594 -5.981 2.572 1.00 64.03 H new ATOM 0 HD21 LEU A 9 3.494 -7.204 -0.252 1.00 4.14 H new ATOM 0 HD22 LEU A 9 2.478 -7.757 1.100 1.00 4.14 H new ATOM 0 HD23 LEU A 9 1.724 -7.246 -0.429 1.00 4.14 H new ATOM 134 N MET A 10 -1.481 -5.297 2.677 1.00 1.30 N ATOM 135 CA MET A 10 -2.547 -5.591 3.626 1.00 24.32 C ATOM 136 C MET A 10 -3.656 -4.546 3.541 1.00 33.41 C ATOM 137 O MET A 10 -4.839 -4.870 3.653 1.00 35.52 O ATOM 138 CB MET A 10 -1.991 -5.644 5.051 1.00 22.25 C ATOM 139 CG MET A 10 -1.573 -4.286 5.591 1.00 72.32 C ATOM 140 SD MET A 10 -0.276 -4.405 6.837 1.00 45.51 S ATOM 141 CE MET A 10 1.113 -3.705 5.949 1.00 54.31 C ATOM 0 H MET A 10 -0.919 -4.479 2.914 1.00 1.30 H new ATOM 0 HA MET A 10 -2.967 -6.564 3.370 1.00 24.32 H new ATOM 0 HB2 MET A 10 -2.746 -6.072 5.711 1.00 22.25 H new ATOM 0 HB3 MET A 10 -1.132 -6.315 5.072 1.00 22.25 H new ATOM 0 HG2 MET A 10 -1.224 -3.663 4.767 1.00 72.32 H new ATOM 0 HG3 MET A 10 -2.441 -3.788 6.022 1.00 72.32 H new ATOM 0 HE1 MET A 10 1.994 -3.709 6.590 1.00 54.31 H new ATOM 0 HE2 MET A 10 1.311 -4.299 5.056 1.00 54.31 H new ATOM 0 HE3 MET A 10 0.880 -2.680 5.659 1.00 54.31 H new