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= 0.0166 X(o=0.017,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.148 X(o=-0.15,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.0093) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N ASN A 2 -1.041 8.560 3.199 1.00 52.25 N ATOM 11 CA ASN A 2 -0.905 7.233 3.790 1.00 22.13 C ATOM 12 C ASN A 2 0.181 6.430 3.081 1.00 31.14 C ATOM 13 O ASN A 2 0.810 6.913 2.139 1.00 60.14 O ATOM 14 CB ASN A 2 -2.238 6.483 3.720 1.00 64.12 C ATOM 15 CG ASN A 2 -3.094 6.712 4.951 1.00 24.33 C ATOM 16 OD1 ASN A 2 -3.474 5.766 5.642 1.00 20.24 O ATOM 17 ND2 ASN A 2 -3.403 7.974 5.230 1.00 71.51 N ATOM 0 HA ASN A 2 -0.618 7.355 4.834 1.00 22.13 H new ATOM 0 HB2 ASN A 2 -2.786 6.804 2.834 1.00 64.12 H new ATOM 0 HB3 ASN A 2 -2.046 5.416 3.607 1.00 64.12 H new ATOM 0 HD21 ASN A 2 -3.977 8.190 6.045 1.00 71.51 H new ATOM 0 HD22 ASN A 2 -3.066 8.726 4.629 1.00 71.51 H new ATOM 24 N HIS A 3 0.394 5.200 3.538 1.00 50.14 N ATOM 25 CA HIS A 3 1.403 4.329 2.947 1.00 60.34 C ATOM 26 C HIS A 3 0.856 3.625 1.709 1.00 12.44 C ATOM 27 O HIS A 3 -0.228 3.954 1.225 1.00 3.34 O ATOM 28 CB HIS A 3 1.876 3.292 3.968 1.00 53.03 C ATOM 29 CG HIS A 3 3.373 3.194 4.075 1.00 60.03 C ATOM 30 ND1 HIS A 3 4.125 4.092 4.814 1.00 10.01 N ATOM 31 CD2 HIS A 3 4.230 2.290 3.522 1.00 13.53 C ATOM 32 CE1 HIS A 3 5.393 3.725 4.699 1.00 51.00 C ATOM 33 NE2 HIS A 3 5.507 2.641 3.928 1.00 61.44 N ATOM 0 H HIS A 3 -0.119 4.784 4.316 1.00 50.14 H new ATOM 0 HA HIS A 3 2.250 4.948 2.649 1.00 60.34 H new ATOM 0 HB2 HIS A 3 1.466 3.543 4.946 1.00 53.03 H new ATOM 0 HB3 HIS A 3 1.475 2.316 3.695 1.00 53.03 H new ATOM 0 HD2 HIS A 3 3.964 1.458 2.887 1.00 13.53 H new ATOM 0 HE1 HIS A 3 6.223 4.234 5.166 1.00 51.00 H new ATOM 0 HE2 HIS A 3 6.373 2.161 3.683 1.00 61.44 H new ATOM 41 N TRP A 4 1.611 2.659 1.201 1.00 53.33 N ATOM 42 CA TRP A 4 1.201 1.910 0.018 1.00 52.43 C ATOM 43 C TRP A 4 0.849 0.472 0.380 1.00 1.22 C ATOM 44 O TRP A 4 -0.176 -0.054 -0.055 1.00 54.25 O ATOM 45 CB TRP A 4 2.313 1.928 -1.032 1.00 14.34 C ATOM 46 CG TRP A 4 3.644 1.493 -0.497 1.00 2.35 C ATOM 47 CD1 TRP A 4 4.568 2.276 0.135 1.00 23.14 C ATOM 48 CD2 TRP A 4 4.199 0.174 -0.547 1.00 10.41 C ATOM 49 NE1 TRP A 4 5.664 1.523 0.481 1.00 33.45 N ATOM 50 CE2 TRP A 4 5.462 0.231 0.074 1.00 63.31 C ATOM 51 CE3 TRP A 4 3.751 -1.048 -1.055 1.00 65.14 C ATOM 52 CZ2 TRP A 4 6.280 -0.890 0.198 1.00 1.32 C ATOM 53 CZ3 TRP A 4 4.564 -2.158 -0.930 1.00 52.12 C ATOM 54 CH2 TRP A 4 5.817 -2.073 -0.308 1.00 34.33 C ATOM 0 H TRP A 4 2.511 2.375 1.589 1.00 53.33 H new ATOM 0 HA TRP A 4 0.313 2.388 -0.396 1.00 52.43 H new ATOM 0 HB2 TRP A 4 2.032 1.277 -1.859 1.00 14.34 H new ATOM 0 HB3 TRP A 4 2.404 2.936 -1.437 1.00 14.34 H new ATOM 0 HD1 TRP A 4 4.454 3.331 0.333 1.00 23.14 H new ATOM 0 HE1 TRP A 4 6.493 1.870 0.963 1.00 33.45 H new ATOM 0 HE3 TRP A 4 2.787 -1.123 -1.536 1.00 65.14 H new ATOM 0 HZ2 TRP A 4 7.246 -0.827 0.677 1.00 1.32 H new ATOM 0 HZ3 TRP A 4 4.228 -3.108 -1.318 1.00 52.12 H new ATOM 0 HH2 TRP A 4 6.429 -2.959 -0.227 1.00 34.33 H new ATOM 65 N ALA A 5 1.704 -0.159 1.178 1.00 30.41 N ATOM 66 CA ALA A 5 1.480 -1.537 1.600 1.00 12.45 C ATOM 67 C ALA A 5 0.095 -1.705 2.213 1.00 34.44 C ATOM 68 O ALA A 5 -0.494 -2.786 2.156 1.00 2.43 O ATOM 69 CB ALA A 5 2.553 -1.967 2.589 1.00 51.31 C ATOM 0 H ALA A 5 2.558 0.261 1.545 1.00 30.41 H new ATOM 0 HA ALA A 5 1.538 -2.175 0.718 1.00 12.45 H new ATOM 0 HB1 ALA A 5 2.373 -2.997 2.896 1.00 51.31 H new ATOM 0 HB2 ALA A 5 3.533 -1.894 2.117 1.00 51.31 H new ATOM 0 HB3 ALA A 5 2.523 -1.318 3.464 1.00 51.31 H new ATOM 75 N VAL A 6 -0.422 -0.630 2.801 1.00 33.41 N ATOM 76 CA VAL A 6 -1.741 -0.659 3.425 1.00 70.44 C ATOM 77 C VAL A 6 -2.789 -1.215 2.468 1.00 1.41 C ATOM 78 O VAL A 6 -3.771 -1.823 2.892 1.00 72.32 O ATOM 79 CB VAL A 6 -2.173 0.744 3.887 1.00 15.13 C ATOM 80 CG1 VAL A 6 -1.220 1.276 4.947 1.00 24.43 C ATOM 81 CG2 VAL A 6 -2.249 1.694 2.701 1.00 52.31 C ATOM 0 H VAL A 6 0.052 0.271 2.858 1.00 33.41 H new ATOM 0 HA VAL A 6 -1.667 -1.312 4.295 1.00 70.44 H new ATOM 0 HB VAL A 6 -3.166 0.672 4.331 1.00 15.13 H new ATOM 0 HG11 VAL A 6 -1.542 2.269 5.261 1.00 24.43 H new ATOM 0 HG12 VAL A 6 -1.221 0.606 5.807 1.00 24.43 H new ATOM 0 HG13 VAL A 6 -0.213 1.335 4.534 1.00 24.43 H new ATOM 0 HG21 VAL A 6 -2.556 2.682 3.045 1.00 52.31 H new ATOM 0 HG22 VAL A 6 -1.270 1.763 2.227 1.00 52.31 H new ATOM 0 HG23 VAL A 6 -2.976 1.319 1.980 1.00 52.31 H new ATOM 91 N GLY A 7 -2.575 -1.001 1.174 1.00 40.32 N ATOM 92 CA GLY A 7 -3.510 -1.487 0.176 1.00 43.30 C ATOM 93 C GLY A 7 -2.861 -2.431 -0.816 1.00 30.20 C ATOM 94 O GLY A 7 -3.510 -3.342 -1.332 1.00 74.04 O ATOM 0 H GLY A 7 -1.770 -0.499 0.798 1.00 40.32 H new ATOM 0 HA2 GLY A 7 -4.334 -1.998 0.673 1.00 43.30 H new ATOM 0 HA3 GLY A 7 -3.938 -0.640 -0.360 1.00 43.30 H new ATOM 98 N HIS A 8 -1.577 -2.215 -1.085 1.00 4.01 N ATOM 99 CA HIS A 8 -0.841 -3.054 -2.022 1.00 74.14 C ATOM 100 C HIS A 8 -0.466 -4.387 -1.380 1.00 54.53 C ATOM 101 O HIS A 8 -0.176 -5.362 -2.074 1.00 75.21 O ATOM 102 CB HIS A 8 0.417 -2.333 -2.504 1.00 72.15 C ATOM 103 CG HIS A 8 0.419 -2.031 -3.977 1.00 70.01 C ATOM 104 ND1 HIS A 8 1.550 -2.172 -4.763 1.00 74.32 N ATOM 105 CD2 HIS A 8 -0.592 -1.595 -4.780 1.00 13.41 C ATOM 106 CE1 HIS A 8 1.213 -1.828 -5.997 1.00 62.31 C ATOM 107 NE2 HIS A 8 -0.073 -1.471 -6.056 1.00 61.33 N ATOM 0 H HIS A 8 -1.025 -1.466 -0.667 1.00 4.01 H new ATOM 0 HA HIS A 8 -1.486 -3.253 -2.878 1.00 74.14 H new ATOM 0 HB2 HIS A 8 0.523 -1.399 -1.951 1.00 72.15 H new ATOM 0 HB3 HIS A 8 1.288 -2.944 -2.267 1.00 72.15 H new ATOM 0 HD2 HIS A 8 -1.607 -1.386 -4.477 1.00 13.41 H new ATOM 0 HE1 HIS A 8 1.887 -1.835 -6.841 1.00 62.31 H new ATOM 0 HE2 HIS A 8 -0.578 -1.164 -6.887 1.00 61.33 H new ATOM 115 N LEU A 9 -0.473 -4.421 -0.053 1.00 24.21 N ATOM 116 CA LEU A 9 -0.132 -5.633 0.684 1.00 25.03 C ATOM 117 C LEU A 9 -1.281 -6.059 1.592 1.00 5.20 C ATOM 118 O LEU A 9 -1.954 -7.056 1.334 1.00 14.34 O ATOM 119 CB LEU A 9 1.134 -5.411 1.513 1.00 22.20 C ATOM 120 CG LEU A 9 2.460 -5.637 0.786 1.00 45.33 C ATOM 121 CD1 LEU A 9 3.631 -5.331 1.706 1.00 62.33 C ATOM 122 CD2 LEU A 9 2.547 -7.063 0.264 1.00 31.24 C ATOM 0 H LEU A 9 -0.711 -3.623 0.536 1.00 24.21 H new ATOM 0 HA LEU A 9 0.050 -6.429 -0.038 1.00 25.03 H new ATOM 0 HB2 LEU A 9 1.121 -4.390 1.894 1.00 22.20 H new ATOM 0 HB3 LEU A 9 1.099 -6.074 2.378 1.00 22.20 H new ATOM 0 HG LEU A 9 2.506 -4.958 -0.065 1.00 45.33 H new ATOM 0 HD11 LEU A 9 4.566 -5.497 1.172 1.00 62.33 H new ATOM 0 HD12 LEU A 9 3.578 -4.291 2.029 1.00 62.33 H new ATOM 0 HD13 LEU A 9 3.590 -5.985 2.577 1.00 62.33 H new ATOM 0 HD21 LEU A 9 3.497 -7.205 -0.250 1.00 31.24 H new ATOM 0 HD22 LEU A 9 2.478 -7.761 1.099 1.00 31.24 H new ATOM 0 HD23 LEU A 9 1.728 -7.247 -0.431 1.00 31.24 H new ATOM 134 N MET A 10 -1.501 -5.295 2.657 1.00 43.33 N ATOM 135 CA MET A 10 -2.572 -5.591 3.603 1.00 51.04 C ATOM 136 C MET A 10 -3.811 -4.756 3.299 1.00 44.13 C ATOM 137 O MET A 10 -4.899 -5.295 3.089 1.00 50.23 O ATOM 138 CB MET A 10 -2.103 -5.329 5.035 1.00 43.44 C ATOM 139 CG MET A 10 -1.854 -3.859 5.334 1.00 33.11 C ATOM 140 SD MET A 10 -0.769 -3.612 6.752 1.00 53.25 S ATOM 141 CE MET A 10 0.840 -3.744 5.975 1.00 2.32 C ATOM 0 H MET A 10 -0.952 -4.466 2.887 1.00 43.33 H new ATOM 0 HA MET A 10 -2.833 -6.645 3.502 1.00 51.04 H new ATOM 0 HB2 MET A 10 -2.852 -5.711 5.729 1.00 43.44 H new ATOM 0 HB3 MET A 10 -1.185 -5.889 5.216 1.00 43.44 H new ATOM 0 HG2 MET A 10 -1.414 -3.384 4.458 1.00 33.11 H new ATOM 0 HG3 MET A 10 -2.807 -3.364 5.520 1.00 33.11 H new ATOM 0 HE1 MET A 10 1.619 -3.613 6.726 1.00 2.32 H new ATOM 0 HE2 MET A 10 0.942 -4.727 5.514 1.00 2.32 H new ATOM 0 HE3 MET A 10 0.939 -2.973 5.211 1.00 2.32 H new