USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 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 GLY N :NH3+ -114:sc= 0.0536 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.227 X(o=-0.23,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.144 X(o=-0.14,f=-0.021) USER MOD Single : A 10 MET CE :methyl -175:sc= 0 (180deg=-0.0198) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.366 11.909 3.400 1.00 41.32 N ATOM 2 CA GLY A 1 -0.359 10.833 2.751 1.00 51.51 C ATOM 3 C GLY A 1 -0.104 9.488 3.401 1.00 3.30 C ATOM 4 O GLY A 1 0.920 9.290 4.053 1.00 3.14 O ATOM 0 H1 GLY A 1 -0.309 12.562 3.847 1.00 41.32 H new ATOM 0 H2 GLY A 1 0.998 11.514 4.125 1.00 41.32 H new ATOM 0 H3 GLY A 1 0.929 12.424 2.693 1.00 41.32 H new ATOM 0 HA2 GLY A 1 -1.427 11.050 2.779 1.00 51.51 H new ATOM 0 HA3 GLY A 1 -0.071 10.786 1.701 1.00 51.51 H new ATOM 10 N ASN A 2 -1.039 8.561 3.225 1.00 33.24 N ATOM 11 CA ASN A 2 -0.912 7.227 3.801 1.00 22.02 C ATOM 12 C ASN A 2 0.179 6.430 3.094 1.00 14.24 C ATOM 13 O ASN A 2 0.818 6.922 2.163 1.00 1.34 O ATOM 14 CB ASN A 2 -2.245 6.481 3.712 1.00 23.12 C ATOM 15 CG ASN A 2 -3.116 6.704 4.934 1.00 70.22 C ATOM 16 OD1 ASN A 2 -3.953 7.605 4.956 1.00 2.14 O ATOM 17 ND2 ASN A 2 -2.920 5.881 5.958 1.00 1.33 N ATOM 0 H ASN A 2 -1.894 8.709 2.688 1.00 33.24 H new ATOM 0 HA ASN A 2 -0.634 7.336 4.849 1.00 22.02 H new ATOM 0 HB2 ASN A 2 -2.782 6.808 2.822 1.00 23.12 H new ATOM 0 HB3 ASN A 2 -2.054 5.414 3.595 1.00 23.12 H new ATOM 0 HD21 ASN A 2 -3.475 5.982 6.807 1.00 1.33 H new ATOM 0 HD22 ASN A 2 -2.214 5.148 5.895 1.00 1.33 H new ATOM 24 N HIS A 3 0.386 5.195 3.539 1.00 34.12 N ATOM 25 CA HIS A 3 1.398 4.328 2.947 1.00 74.32 C ATOM 26 C HIS A 3 0.853 3.623 1.708 1.00 33.11 C ATOM 27 O HIS A 3 -0.231 3.948 1.223 1.00 64.23 O ATOM 28 CB HIS A 3 1.876 3.292 3.966 1.00 61.23 C ATOM 29 CG HIS A 3 3.373 3.205 4.078 1.00 74.13 C ATOM 30 ND1 HIS A 3 4.113 4.083 4.852 1.00 21.13 N ATOM 31 CD2 HIS A 3 4.242 2.329 3.499 1.00 71.25 C ATOM 32 CE1 HIS A 3 5.385 3.731 4.730 1.00 61.12 C ATOM 33 NE2 HIS A 3 5.511 2.677 3.923 1.00 75.11 N ATOM 0 H HIS A 3 -0.134 4.772 4.308 1.00 34.12 H new ATOM 0 HA HIS A 3 2.242 4.950 2.650 1.00 74.32 H new ATOM 0 HB2 HIS A 3 1.460 3.537 4.943 1.00 61.23 H new ATOM 0 HB3 HIS A 3 1.483 2.314 3.689 1.00 61.23 H new ATOM 0 HD2 HIS A 3 3.987 1.517 2.835 1.00 71.25 H new ATOM 0 HE1 HIS A 3 6.209 4.231 5.218 1.00 61.12 H new ATOM 0 HE2 HIS A 3 6.382 2.213 3.666 1.00 75.11 H new ATOM 41 N TRP A 4 1.612 2.659 1.200 1.00 65.14 N ATOM 42 CA TRP A 4 1.205 1.909 0.017 1.00 52.11 C ATOM 43 C TRP A 4 0.851 0.471 0.379 1.00 73.02 C ATOM 44 O TRP A 4 -0.174 -0.054 -0.056 1.00 50.24 O ATOM 45 CB TRP A 4 2.319 1.925 -1.030 1.00 14.20 C ATOM 46 CG TRP A 4 3.650 1.495 -0.489 1.00 15.34 C ATOM 47 CD1 TRP A 4 4.569 2.282 0.144 1.00 72.44 C ATOM 48 CD2 TRP A 4 4.208 0.177 -0.535 1.00 11.32 C ATOM 49 NE1 TRP A 4 5.667 1.532 0.494 1.00 73.33 N ATOM 50 CE2 TRP A 4 5.469 0.238 0.089 1.00 42.02 C ATOM 51 CE3 TRP A 4 3.766 -1.047 -1.042 1.00 4.25 C ATOM 52 CZ2 TRP A 4 6.290 -0.880 0.218 1.00 10.41 C ATOM 53 CZ3 TRP A 4 4.581 -2.155 -0.913 1.00 75.01 C ATOM 54 CH2 TRP A 4 5.832 -2.066 -0.287 1.00 22.15 C ATOM 0 H TRP A 4 2.512 2.378 1.588 1.00 65.14 H new ATOM 0 HA TRP A 4 0.318 2.388 -0.399 1.00 52.11 H new ATOM 0 HB2 TRP A 4 2.041 1.269 -1.855 1.00 14.20 H new ATOM 0 HB3 TRP A 4 2.409 2.931 -1.439 1.00 14.20 H new ATOM 0 HD1 TRP A 4 4.451 3.337 0.341 1.00 72.44 H new ATOM 0 HE1 TRP A 4 6.495 1.882 0.977 1.00 73.33 H new ATOM 0 HE3 TRP A 4 2.804 -1.126 -1.526 1.00 4.25 H new ATOM 0 HZ2 TRP A 4 7.254 -0.813 0.700 1.00 10.41 H new ATOM 0 HZ3 TRP A 4 4.248 -3.106 -1.301 1.00 75.01 H new ATOM 0 HH2 TRP A 4 6.446 -2.950 -0.202 1.00 22.15 H new ATOM 65 N ALA A 5 1.705 -0.161 1.178 1.00 51.44 N ATOM 66 CA ALA A 5 1.481 -1.538 1.600 1.00 53.41 C ATOM 67 C ALA A 5 0.096 -1.706 2.213 1.00 5.25 C ATOM 68 O ALA A 5 -0.494 -2.784 2.158 1.00 33.41 O ATOM 69 CB ALA A 5 2.554 -1.969 2.588 1.00 25.51 C ATOM 0 H ALA A 5 2.558 0.259 1.546 1.00 51.44 H new ATOM 0 HA ALA A 5 1.538 -2.176 0.718 1.00 53.41 H new ATOM 0 HB1 ALA A 5 2.374 -2.999 2.894 1.00 25.51 H new ATOM 0 HB2 ALA A 5 3.534 -1.897 2.116 1.00 25.51 H new ATOM 0 HB3 ALA A 5 2.525 -1.320 3.463 1.00 25.51 H new ATOM 75 N VAL A 6 -0.420 -0.629 2.801 1.00 22.53 N ATOM 76 CA VAL A 6 -1.739 -0.656 3.425 1.00 11.12 C ATOM 77 C VAL A 6 -2.787 -1.211 2.469 1.00 71.13 C ATOM 78 O VAL A 6 -3.771 -1.816 2.892 1.00 62.33 O ATOM 79 CB VAL A 6 -2.169 0.747 3.888 1.00 12.42 C ATOM 80 CG1 VAL A 6 -1.216 1.277 4.947 1.00 23.22 C ATOM 81 CG2 VAL A 6 -2.243 1.698 2.702 1.00 24.24 C ATOM 0 H VAL A 6 0.055 0.272 2.858 1.00 22.53 H new ATOM 0 HA VAL A 6 -1.666 -1.309 4.295 1.00 11.12 H new ATOM 0 HB VAL A 6 -3.162 0.676 4.332 1.00 12.42 H new ATOM 0 HG11 VAL A 6 -1.537 2.270 5.261 1.00 23.22 H new ATOM 0 HG12 VAL A 6 -1.217 0.606 5.806 1.00 23.22 H new ATOM 0 HG13 VAL A 6 -0.209 1.335 4.534 1.00 23.22 H new ATOM 0 HG21 VAL A 6 -2.548 2.686 3.046 1.00 24.24 H new ATOM 0 HG22 VAL A 6 -1.264 1.766 2.228 1.00 24.24 H new ATOM 0 HG23 VAL A 6 -2.970 1.324 1.981 1.00 24.24 H new ATOM 91 N GLY A 7 -2.573 -0.999 1.174 1.00 71.14 N ATOM 92 CA GLY A 7 -3.508 -1.483 0.177 1.00 32.14 C ATOM 93 C GLY A 7 -2.861 -2.430 -0.814 1.00 32.32 C ATOM 94 O GLY A 7 -3.511 -3.342 -1.327 1.00 61.10 O ATOM 0 H GLY A 7 -1.767 -0.500 0.798 1.00 71.14 H new ATOM 0 HA2 GLY A 7 -4.334 -1.991 0.675 1.00 32.14 H new ATOM 0 HA3 GLY A 7 -3.933 -0.635 -0.360 1.00 32.14 H new ATOM 98 N HIS A 8 -1.578 -2.214 -1.086 1.00 33.40 N ATOM 99 CA HIS A 8 -0.843 -3.056 -2.023 1.00 12.22 C ATOM 100 C HIS A 8 -0.468 -4.387 -1.380 1.00 61.23 C ATOM 101 O HIS A 8 -0.177 -5.364 -2.071 1.00 10.40 O ATOM 102 CB HIS A 8 0.414 -2.336 -2.509 1.00 65.14 C ATOM 103 CG HIS A 8 0.413 -2.034 -3.982 1.00 42.52 C ATOM 104 ND1 HIS A 8 1.560 -2.102 -4.755 1.00 33.12 N ATOM 105 CD2 HIS A 8 -0.615 -1.665 -4.796 1.00 62.31 C ATOM 106 CE1 HIS A 8 1.216 -1.780 -5.993 1.00 34.42 C ATOM 107 NE2 HIS A 8 -0.090 -1.508 -6.067 1.00 3.32 N ATOM 0 H HIS A 8 -1.026 -1.463 -0.671 1.00 33.40 H new ATOM 0 HA HIS A 8 -1.489 -3.257 -2.877 1.00 12.22 H new ATOM 0 HB2 HIS A 8 0.522 -1.402 -1.957 1.00 65.14 H new ATOM 0 HB3 HIS A 8 1.285 -2.948 -2.274 1.00 65.14 H new ATOM 0 HD2 HIS A 8 -1.645 -1.522 -4.505 1.00 62.31 H new ATOM 0 HE1 HIS A 8 1.899 -1.742 -6.829 1.00 34.42 H new ATOM 0 HE2 HIS A 8 -0.604 -1.235 -6.904 1.00 3.32 H new ATOM 115 N LEU A 9 -0.476 -4.419 -0.051 1.00 53.43 N ATOM 116 CA LEU A 9 -0.134 -5.630 0.687 1.00 32.51 C ATOM 117 C LEU A 9 -1.282 -6.052 1.600 1.00 54.14 C ATOM 118 O LEU A 9 -1.978 -7.028 1.325 1.00 31.42 O ATOM 119 CB LEU A 9 1.134 -5.408 1.513 1.00 50.35 C ATOM 120 CG LEU A 9 2.459 -5.635 0.783 1.00 34.41 C ATOM 121 CD1 LEU A 9 3.633 -5.330 1.700 1.00 1.10 C ATOM 122 CD2 LEU A 9 2.543 -7.063 0.264 1.00 34.01 C ATOM 0 H LEU A 9 -0.715 -3.620 0.537 1.00 53.43 H new ATOM 0 HA LEU A 9 0.046 -6.427 -0.034 1.00 32.51 H new ATOM 0 HB2 LEU A 9 1.122 -4.386 1.893 1.00 50.35 H new ATOM 0 HB3 LEU A 9 1.101 -6.070 2.378 1.00 50.35 H new ATOM 0 HG LEU A 9 2.504 -4.956 -0.069 1.00 34.41 H new ATOM 0 HD11 LEU A 9 4.567 -5.497 1.163 1.00 1.10 H new ATOM 0 HD12 LEU A 9 3.581 -4.290 2.024 1.00 1.10 H new ATOM 0 HD13 LEU A 9 3.593 -5.984 2.571 1.00 1.10 H new ATOM 0 HD21 LEU A 9 3.492 -7.207 -0.253 1.00 34.01 H new ATOM 0 HD22 LEU A 9 2.476 -7.759 1.100 1.00 34.01 H new ATOM 0 HD23 LEU A 9 1.721 -7.248 -0.428 1.00 34.01 H new ATOM 134 N MET A 10 -1.472 -5.309 2.685 1.00 75.24 N ATOM 135 CA MET A 10 -2.537 -5.605 3.636 1.00 72.30 C ATOM 136 C MET A 10 -3.780 -4.772 3.337 1.00 54.23 C ATOM 137 O MET A 10 -4.867 -5.312 3.131 1.00 63.22 O ATOM 138 CB MET A 10 -2.062 -5.339 5.065 1.00 70.01 C ATOM 139 CG MET A 10 -1.924 -3.861 5.395 1.00 32.13 C ATOM 140 SD MET A 10 -0.918 -3.568 6.862 1.00 12.14 S ATOM 141 CE MET A 10 0.461 -2.672 6.152 1.00 45.44 C ATOM 0 H MET A 10 -0.903 -4.498 2.928 1.00 75.24 H new ATOM 0 HA MET A 10 -2.796 -6.659 3.537 1.00 72.30 H new ATOM 0 HB2 MET A 10 -2.764 -5.795 5.763 1.00 70.01 H new ATOM 0 HB3 MET A 10 -1.100 -5.828 5.216 1.00 70.01 H new ATOM 0 HG2 MET A 10 -1.480 -3.343 4.545 1.00 32.13 H new ATOM 0 HG3 MET A 10 -2.915 -3.433 5.547 1.00 32.13 H new ATOM 0 HE1 MET A 10 1.215 -2.496 6.920 1.00 45.44 H new ATOM 0 HE2 MET A 10 0.897 -3.257 5.343 1.00 45.44 H new ATOM 0 HE3 MET A 10 0.111 -1.716 5.761 1.00 45.44 H new TER 151 MET A 10