USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 63 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 27 GLN : amide:sc= -0.17 K(o=-0.17,f=-1.6!) USER MOD Single : A 30 ASN : amide:sc= -0.317 X(o=-0.32,f=-0.024) USER MOD Single : A 31 THR OG1 : rot -38:sc= 0.178 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 27 -1.619 1.172 -2.240 1.00 71.23 N ATOM 2 CA GLN A 27 -0.201 0.847 -2.147 1.00 4.42 C ATOM 3 C GLN A 27 0.599 2.042 -1.638 1.00 13.41 C ATOM 4 O GLN A 27 1.033 2.066 -0.486 1.00 54.40 O ATOM 5 CB GLN A 27 0.334 0.405 -3.510 1.00 32.50 C ATOM 6 CG GLN A 27 0.404 -1.105 -3.675 1.00 24.15 C ATOM 7 CD GLN A 27 1.695 -1.561 -4.326 1.00 30.40 C ATOM 8 OE1 GLN A 27 2.414 -0.765 -4.930 1.00 63.21 O ATOM 9 NE2 GLN A 27 1.996 -2.849 -4.206 1.00 73.34 N ATOM 0 HA GLN A 27 -0.088 0.027 -1.437 1.00 4.42 H new ATOM 0 HB2 GLN A 27 -0.302 0.819 -4.292 1.00 32.50 H new ATOM 0 HB3 GLN A 27 1.330 0.825 -3.654 1.00 32.50 H new ATOM 0 HG2 GLN A 27 0.307 -1.578 -2.698 1.00 24.15 H new ATOM 0 HG3 GLN A 27 -0.440 -1.441 -4.277 1.00 24.15 H new ATOM 0 HE21 GLN A 27 1.371 -3.473 -3.696 1.00 73.34 H new ATOM 0 HE22 GLN A 27 2.852 -3.214 -4.623 1.00 73.34 H new ATOM 18 N ASP A 28 0.790 3.032 -2.504 1.00 31.24 N ATOM 19 CA ASP A 28 1.537 4.231 -2.142 1.00 33.14 C ATOM 20 C ASP A 28 0.694 5.151 -1.264 1.00 5.32 C ATOM 21 O ASP A 28 -0.086 5.961 -1.765 1.00 32.14 O ATOM 22 CB ASP A 28 1.987 4.976 -3.399 1.00 51.20 C ATOM 23 CG ASP A 28 3.104 4.257 -4.130 1.00 12.24 C ATOM 24 OD1 ASP A 28 4.125 3.937 -3.485 1.00 50.14 O ATOM 25 OD2 ASP A 28 2.957 4.014 -5.345 1.00 75.43 O ATOM 0 H ASP A 28 0.438 3.028 -3.461 1.00 31.24 H new ATOM 0 HA ASP A 28 2.417 3.925 -1.577 1.00 33.14 H new ATOM 0 HB2 ASP A 28 1.137 5.097 -4.070 1.00 51.20 H new ATOM 0 HB3 ASP A 28 2.321 5.976 -3.125 1.00 51.20 H new ATOM 30 N VAL A 29 0.857 5.021 0.049 1.00 23.21 N ATOM 31 CA VAL A 29 0.112 5.841 0.997 1.00 23.41 C ATOM 32 C VAL A 29 0.293 7.325 0.701 1.00 44.12 C ATOM 33 O VAL A 29 -0.440 8.166 1.220 1.00 65.31 O ATOM 34 CB VAL A 29 0.551 5.560 2.447 1.00 55.52 C ATOM 35 CG1 VAL A 29 0.418 4.080 2.768 1.00 35.34 C ATOM 36 CG2 VAL A 29 1.977 6.038 2.673 1.00 20.34 C ATOM 0 H VAL A 29 1.498 4.355 0.480 1.00 23.21 H new ATOM 0 HA VAL A 29 -0.940 5.578 0.886 1.00 23.41 H new ATOM 0 HB VAL A 29 -0.104 6.113 3.121 1.00 55.52 H new ATOM 0 HG11 VAL A 29 0.733 3.901 3.796 1.00 35.34 H new ATOM 0 HG12 VAL A 29 -0.621 3.774 2.648 1.00 35.34 H new ATOM 0 HG13 VAL A 29 1.047 3.503 2.090 1.00 35.34 H new ATOM 0 HG21 VAL A 29 2.271 5.832 3.702 1.00 20.34 H new ATOM 0 HG22 VAL A 29 2.648 5.515 1.992 1.00 20.34 H new ATOM 0 HG23 VAL A 29 2.035 7.110 2.487 1.00 20.34 H new ATOM 46 N ASN A 30 1.275 7.640 -0.138 1.00 40.01 N ATOM 47 CA ASN A 30 1.553 9.024 -0.504 1.00 50.11 C ATOM 48 C ASN A 30 0.901 9.375 -1.838 1.00 10.51 C ATOM 49 O ASN A 30 0.698 10.549 -2.153 1.00 60.53 O ATOM 50 CB ASN A 30 3.063 9.259 -0.584 1.00 73.01 C ATOM 51 CG ASN A 30 3.427 10.725 -0.456 1.00 43.51 C ATOM 52 OD1 ASN A 30 3.897 11.171 0.591 1.00 35.33 O ATOM 53 ND2 ASN A 30 3.212 11.484 -1.525 1.00 21.13 N ATOM 0 H ASN A 30 1.891 6.956 -0.577 1.00 40.01 H new ATOM 0 HA ASN A 30 1.132 9.669 0.267 1.00 50.11 H new ATOM 0 HB2 ASN A 30 3.558 8.694 0.206 1.00 73.01 H new ATOM 0 HB3 ASN A 30 3.438 8.876 -1.533 1.00 73.01 H new ATOM 0 HD21 ASN A 30 3.438 12.478 -1.498 1.00 21.13 H new ATOM 0 HD22 ASN A 30 2.821 11.072 -2.372 1.00 21.13 H new ATOM 60 N THR A 31 0.574 8.350 -2.619 1.00 13.42 N ATOM 61 CA THR A 31 -0.055 8.550 -3.919 1.00 22.25 C ATOM 62 C THR A 31 -1.464 9.112 -3.768 1.00 5.34 C ATOM 63 O THR A 31 -2.101 9.488 -4.751 1.00 44.11 O ATOM 64 CB THR A 31 -0.122 7.235 -4.718 1.00 32.34 C ATOM 65 OG1 THR A 31 -0.380 7.513 -6.098 1.00 51.14 O ATOM 66 CG2 THR A 31 -1.208 6.322 -4.168 1.00 11.34 C ATOM 0 H THR A 31 0.734 7.373 -2.374 1.00 13.42 H new ATOM 0 HA THR A 31 0.562 9.266 -4.462 1.00 22.25 H new ATOM 0 HB THR A 31 0.839 6.729 -4.623 1.00 32.34 H new ATOM 0 HG1 THR A 31 -1.014 8.257 -6.169 1.00 51.14 H new ATOM 0 HG21 THR A 31 -1.236 5.400 -4.748 1.00 11.34 H new ATOM 0 HG22 THR A 31 -0.993 6.088 -3.125 1.00 11.34 H new ATOM 0 HG23 THR A 31 -2.174 6.823 -4.236 1.00 11.34 H new ATOM 74 N ALA A 32 -1.944 9.168 -2.530 1.00 30.13 N ATOM 75 CA ALA A 32 -3.277 9.687 -2.250 1.00 41.33 C ATOM 76 C ALA A 32 -3.234 10.751 -1.159 1.00 2.14 C ATOM 77 O ALA A 32 -4.109 11.614 -1.084 1.00 4.13 O ATOM 78 CB ALA A 32 -4.211 8.555 -1.850 1.00 54.21 C ATOM 0 H ALA A 32 -1.429 8.860 -1.705 1.00 30.13 H new ATOM 0 HA ALA A 32 -3.657 10.152 -3.159 1.00 41.33 H new ATOM 0 HB1 ALA A 32 -5.203 8.957 -1.644 1.00 54.21 H new ATOM 0 HB2 ALA A 32 -4.275 7.831 -2.663 1.00 54.21 H new ATOM 0 HB3 ALA A 32 -3.826 8.064 -0.956 1.00 54.21 H new ATOM 84 N VAL A 33 -2.211 10.683 -0.313 1.00 4.43 N ATOM 85 CA VAL A 33 -2.053 11.641 0.775 1.00 14.22 C ATOM 86 C VAL A 33 -2.071 13.073 0.253 1.00 2.52 C ATOM 87 O VAL A 33 -1.710 13.331 -0.895 1.00 22.13 O ATOM 88 CB VAL A 33 -0.742 11.404 1.547 1.00 62.30 C ATOM 89 CG1 VAL A 33 0.442 11.961 0.772 1.00 65.11 C ATOM 90 CG2 VAL A 33 -0.821 12.023 2.934 1.00 4.11 C ATOM 0 H VAL A 33 -1.479 9.974 -0.360 1.00 4.43 H new ATOM 0 HA VAL A 33 -2.895 11.493 1.451 1.00 14.22 H new ATOM 0 HB VAL A 33 -0.597 10.330 1.662 1.00 62.30 H new ATOM 0 HG11 VAL A 33 1.360 11.784 1.333 1.00 65.11 H new ATOM 0 HG12 VAL A 33 0.508 11.466 -0.197 1.00 65.11 H new ATOM 0 HG13 VAL A 33 0.308 13.033 0.624 1.00 65.11 H new ATOM 0 HG21 VAL A 33 0.114 11.846 3.465 1.00 4.11 H new ATOM 0 HG22 VAL A 33 -0.990 13.096 2.844 1.00 4.11 H new ATOM 0 HG23 VAL A 33 -1.644 11.571 3.488 1.00 4.11 H new ATOM 100 N ALA A 34 -2.493 14.003 1.105 1.00 63.34 N ATOM 101 CA ALA A 34 -2.555 15.410 0.730 1.00 30.02 C ATOM 102 C ALA A 34 -3.394 15.607 -0.528 1.00 34.24 C ATOM 103 O ALA A 34 -2.890 16.053 -1.558 1.00 61.21 O ATOM 104 CB ALA A 34 -1.153 15.964 0.523 1.00 30.35 C ATOM 0 H ALA A 34 -2.797 13.807 2.059 1.00 63.34 H new ATOM 0 HA ALA A 34 -3.033 15.956 1.543 1.00 30.02 H new ATOM 0 HB1 ALA A 34 -1.215 17.016 0.243 1.00 30.35 H new ATOM 0 HB2 ALA A 34 -0.583 15.867 1.447 1.00 30.35 H new ATOM 0 HB3 ALA A 34 -0.655 15.406 -0.270 1.00 30.35 H new ATOM 110 N TRP A 35 -4.676 15.271 -0.436 1.00 50.11 N ATOM 111 CA TRP A 35 -5.585 15.411 -1.568 1.00 71.41 C ATOM 112 C TRP A 35 -6.694 16.409 -1.256 1.00 35.24 C ATOM 113 O TRP A 35 -7.365 16.306 -0.228 1.00 71.22 O ATOM 114 CB TRP A 35 -6.191 14.054 -1.933 1.00 5.05 C ATOM 115 CG TRP A 35 -6.094 13.734 -3.393 1.00 61.35 C ATOM 116 CD1 TRP A 35 -4.951 13.609 -4.131 1.00 55.35 C ATOM 117 CD2 TRP A 35 -7.183 13.499 -4.293 1.00 44.12 C ATOM 118 NE1 TRP A 35 -5.265 13.312 -5.436 1.00 25.51 N ATOM 119 CE2 TRP A 35 -6.627 13.238 -5.561 1.00 24.42 C ATOM 120 CE3 TRP A 35 -8.573 13.482 -4.151 1.00 43.42 C ATOM 121 CZ2 TRP A 35 -7.413 12.965 -6.676 1.00 75.55 C ATOM 122 CZ3 TRP A 35 -9.352 13.212 -5.260 1.00 33.45 C ATOM 123 CH2 TRP A 35 -8.772 12.955 -6.509 1.00 25.24 C ATOM 0 H TRP A 35 -5.109 14.900 0.410 1.00 50.11 H new ATOM 0 HA TRP A 35 -5.013 15.786 -2.417 1.00 71.41 H new ATOM 0 HB2 TRP A 35 -5.687 13.274 -1.363 1.00 5.05 H new ATOM 0 HB3 TRP A 35 -7.239 14.040 -1.634 1.00 5.05 H new ATOM 0 HD1 TRP A 35 -3.949 13.726 -3.746 1.00 55.35 H new ATOM 0 HE1 TRP A 35 -4.592 13.170 -6.189 1.00 25.51 H new ATOM 0 HE3 TRP A 35 -9.030 13.676 -3.192 1.00 43.42 H new ATOM 0 HZ2 TRP A 35 -6.967 12.768 -7.640 1.00 75.55 H new ATOM 0 HZ3 TRP A 35 -10.427 13.199 -5.162 1.00 33.45 H new ATOM 0 HH2 TRP A 35 -9.409 12.745 -7.356 1.00 25.24 H new TER 134 TRP A 35