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 X(o=0,f=0) USER MOD Single : A 30 ASN : amide:sc= -0.178 K(o=-0.18,f=-0.71) USER MOD Single : A 31 THR OG1 : rot -40:sc= 0.158 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 27 -0.865 0.254 -0.477 1.00 42.25 N ATOM 2 CA GLN A 27 0.290 -0.054 -1.312 1.00 24.31 C ATOM 3 C GLN A 27 1.225 1.147 -1.413 1.00 60.43 C ATOM 4 O GLN A 27 2.440 0.991 -1.536 1.00 41.23 O ATOM 5 CB GLN A 27 -0.163 -0.482 -2.709 1.00 23.21 C ATOM 6 CG GLN A 27 0.973 -0.968 -3.595 1.00 2.22 C ATOM 7 CD GLN A 27 0.483 -1.768 -4.785 1.00 65.34 C ATOM 8 OE1 GLN A 27 -0.248 -1.257 -5.633 1.00 54.24 O ATOM 9 NE2 GLN A 27 0.886 -3.032 -4.855 1.00 53.25 N ATOM 0 HA GLN A 27 0.834 -0.876 -0.847 1.00 24.31 H new ATOM 0 HB2 GLN A 27 -0.904 -1.276 -2.614 1.00 23.21 H new ATOM 0 HB3 GLN A 27 -0.657 0.359 -3.195 1.00 23.21 H new ATOM 0 HG2 GLN A 27 1.545 -0.110 -3.949 1.00 2.22 H new ATOM 0 HG3 GLN A 27 1.652 -1.582 -3.004 1.00 2.22 H new ATOM 0 HE21 GLN A 27 1.492 -3.415 -4.130 1.00 53.25 H new ATOM 0 HE22 GLN A 27 0.589 -3.619 -5.634 1.00 53.25 H new ATOM 18 N ASP A 28 0.650 2.343 -1.361 1.00 44.12 N ATOM 19 CA ASP A 28 1.432 3.571 -1.446 1.00 42.24 C ATOM 20 C ASP A 28 0.699 4.730 -0.777 1.00 61.43 C ATOM 21 O ASP A 28 -0.138 5.388 -1.395 1.00 35.53 O ATOM 22 CB ASP A 28 1.726 3.913 -2.908 1.00 2.52 C ATOM 23 CG ASP A 28 2.754 2.985 -3.525 1.00 34.24 C ATOM 24 OD1 ASP A 28 3.962 3.192 -3.283 1.00 35.41 O ATOM 25 OD2 ASP A 28 2.350 2.051 -4.248 1.00 71.21 O ATOM 0 H ASP A 28 -0.355 2.489 -1.260 1.00 44.12 H new ATOM 0 HA ASP A 28 2.374 3.410 -0.922 1.00 42.24 H new ATOM 0 HB2 ASP A 28 0.802 3.860 -3.483 1.00 2.52 H new ATOM 0 HB3 ASP A 28 2.083 4.941 -2.973 1.00 2.52 H new ATOM 30 N VAL A 29 1.019 4.973 0.490 1.00 61.02 N ATOM 31 CA VAL A 29 0.391 6.052 1.243 1.00 23.12 C ATOM 32 C VAL A 29 0.528 7.384 0.514 1.00 70.54 C ATOM 33 O VAL A 29 -0.145 8.358 0.848 1.00 60.44 O ATOM 34 CB VAL A 29 1.004 6.185 2.650 1.00 62.40 C ATOM 35 CG1 VAL A 29 2.509 6.390 2.560 1.00 33.10 C ATOM 36 CG2 VAL A 29 0.347 7.325 3.412 1.00 53.53 C ATOM 0 H VAL A 29 1.709 4.437 1.016 1.00 61.02 H new ATOM 0 HA VAL A 29 -0.665 5.799 1.336 1.00 23.12 H new ATOM 0 HB VAL A 29 0.820 5.260 3.196 1.00 62.40 H new ATOM 0 HG11 VAL A 29 2.924 6.482 3.564 1.00 33.10 H new ATOM 0 HG12 VAL A 29 2.963 5.537 2.056 1.00 33.10 H new ATOM 0 HG13 VAL A 29 2.719 7.299 1.996 1.00 33.10 H new ATOM 0 HG21 VAL A 29 0.792 7.404 4.404 1.00 53.53 H new ATOM 0 HG22 VAL A 29 0.498 8.259 2.871 1.00 53.53 H new ATOM 0 HG23 VAL A 29 -0.721 7.130 3.509 1.00 53.53 H new ATOM 46 N ASN A 30 1.404 7.418 -0.485 1.00 70.54 N ATOM 47 CA ASN A 30 1.629 8.630 -1.263 1.00 43.34 C ATOM 48 C ASN A 30 0.819 8.606 -2.556 1.00 63.20 C ATOM 49 O ASN A 30 0.574 9.646 -3.168 1.00 72.45 O ATOM 50 CB ASN A 30 3.117 8.787 -1.584 1.00 23.44 C ATOM 51 CG ASN A 30 3.588 10.223 -1.458 1.00 21.34 C ATOM 52 OD1 ASN A 30 3.214 11.083 -2.255 1.00 73.40 O ATOM 53 ND2 ASN A 30 4.414 10.488 -0.452 1.00 51.21 N ATOM 0 H ASN A 30 1.969 6.620 -0.774 1.00 70.54 H new ATOM 0 HA ASN A 30 1.301 9.480 -0.665 1.00 43.34 H new ATOM 0 HB2 ASN A 30 3.699 8.156 -0.912 1.00 23.44 H new ATOM 0 HB3 ASN A 30 3.306 8.433 -2.597 1.00 23.44 H new ATOM 0 HD21 ASN A 30 4.765 11.436 -0.316 1.00 51.21 H new ATOM 0 HD22 ASN A 30 4.698 9.743 0.185 1.00 51.21 H new ATOM 60 N THR A 31 0.405 7.411 -2.966 1.00 64.22 N ATOM 61 CA THR A 31 -0.376 7.250 -4.186 1.00 33.34 C ATOM 62 C THR A 31 -1.759 7.875 -4.039 1.00 43.11 C ATOM 63 O THR A 31 -2.511 7.975 -5.008 1.00 43.50 O ATOM 64 CB THR A 31 -0.534 5.764 -4.559 1.00 75.23 C ATOM 65 OG1 THR A 31 -0.958 5.644 -5.922 1.00 33.22 O ATOM 66 CG2 THR A 31 -1.542 5.081 -3.647 1.00 74.24 C ATOM 0 H THR A 31 0.598 6.540 -2.471 1.00 64.22 H new ATOM 0 HA THR A 31 0.168 7.761 -4.980 1.00 33.34 H new ATOM 0 HB THR A 31 0.433 5.276 -4.435 1.00 75.23 H new ATOM 0 HG1 THR A 31 -1.623 6.336 -6.120 1.00 33.22 H new ATOM 0 HG21 THR A 31 -1.637 4.033 -3.930 1.00 74.24 H new ATOM 0 HG22 THR A 31 -1.202 5.149 -2.614 1.00 74.24 H new ATOM 0 HG23 THR A 31 -2.511 5.572 -3.743 1.00 74.24 H new ATOM 74 N ALA A 32 -2.087 8.295 -2.822 1.00 32.13 N ATOM 75 CA ALA A 32 -3.379 8.913 -2.549 1.00 43.35 C ATOM 76 C ALA A 32 -3.209 10.241 -1.819 1.00 44.12 C ATOM 77 O ALA A 32 -4.074 11.114 -1.887 1.00 34.21 O ATOM 78 CB ALA A 32 -4.255 7.971 -1.738 1.00 24.45 C ATOM 0 H ALA A 32 -1.476 8.219 -2.009 1.00 32.13 H new ATOM 0 HA ALA A 32 -3.867 9.113 -3.503 1.00 43.35 H new ATOM 0 HB1 ALA A 32 -5.216 8.446 -1.542 1.00 24.45 H new ATOM 0 HB2 ALA A 32 -4.413 7.049 -2.298 1.00 24.45 H new ATOM 0 HB3 ALA A 32 -3.764 7.741 -0.792 1.00 24.45 H new ATOM 84 N VAL A 33 -2.087 10.387 -1.120 1.00 55.42 N ATOM 85 CA VAL A 33 -1.804 11.609 -0.377 1.00 43.52 C ATOM 86 C VAL A 33 -1.898 12.835 -1.279 1.00 10.21 C ATOM 87 O VAL A 33 -1.543 12.781 -2.456 1.00 4.42 O ATOM 88 CB VAL A 33 -0.404 11.564 0.264 1.00 12.13 C ATOM 89 CG1 VAL A 33 0.670 11.846 -0.776 1.00 35.53 C ATOM 90 CG2 VAL A 33 -0.314 12.553 1.416 1.00 14.44 C ATOM 0 H VAL A 33 -1.360 9.674 -1.053 1.00 55.42 H new ATOM 0 HA VAL A 33 -2.554 11.682 0.410 1.00 43.52 H new ATOM 0 HB VAL A 33 -0.238 10.562 0.660 1.00 12.13 H new ATOM 0 HG11 VAL A 33 1.652 11.810 -0.304 1.00 35.53 H new ATOM 0 HG12 VAL A 33 0.619 11.095 -1.565 1.00 35.53 H new ATOM 0 HG13 VAL A 33 0.510 12.835 -1.205 1.00 35.53 H new ATOM 0 HG21 VAL A 33 0.682 12.508 1.857 1.00 14.44 H new ATOM 0 HG22 VAL A 33 -0.502 13.561 1.046 1.00 14.44 H new ATOM 0 HG23 VAL A 33 -1.058 12.300 2.172 1.00 14.44 H new ATOM 100 N ALA A 34 -2.379 13.940 -0.718 1.00 70.11 N ATOM 101 CA ALA A 34 -2.518 15.180 -1.471 1.00 1.44 C ATOM 102 C ALA A 34 -3.445 14.996 -2.667 1.00 61.22 C ATOM 103 O ALA A 34 -3.253 15.615 -3.714 1.00 32.31 O ATOM 104 CB ALA A 34 -1.154 15.675 -1.929 1.00 10.55 C ATOM 0 H ALA A 34 -2.679 14.001 0.255 1.00 70.11 H new ATOM 0 HA ALA A 34 -2.962 15.927 -0.813 1.00 1.44 H new ATOM 0 HB1 ALA A 34 -1.273 16.602 -2.490 1.00 10.55 H new ATOM 0 HB2 ALA A 34 -0.522 15.856 -1.060 1.00 10.55 H new ATOM 0 HB3 ALA A 34 -0.689 14.922 -2.566 1.00 10.55 H new ATOM 110 N TRP A 35 -4.448 14.141 -2.506 1.00 14.14 N ATOM 111 CA TRP A 35 -5.405 13.875 -3.574 1.00 61.30 C ATOM 112 C TRP A 35 -4.698 13.348 -4.818 1.00 54.02 C ATOM 113 O TRP A 35 -5.119 12.354 -5.410 1.00 34.43 O ATOM 114 CB TRP A 35 -6.186 15.145 -3.915 1.00 73.42 C ATOM 115 CG TRP A 35 -7.351 15.388 -3.004 1.00 0.31 C ATOM 116 CD1 TRP A 35 -8.667 15.140 -3.271 1.00 61.43 C ATOM 117 CD2 TRP A 35 -7.304 15.930 -1.680 1.00 11.34 C ATOM 118 NE1 TRP A 35 -9.441 15.495 -2.193 1.00 20.41 N ATOM 119 CE2 TRP A 35 -8.629 15.981 -1.203 1.00 42.52 C ATOM 120 CE3 TRP A 35 -6.272 16.375 -0.849 1.00 52.51 C ATOM 121 CZ2 TRP A 35 -8.945 16.461 0.065 1.00 54.01 C ATOM 122 CZ3 TRP A 35 -6.588 16.851 0.409 1.00 12.42 C ATOM 123 CH2 TRP A 35 -7.915 16.891 0.857 1.00 74.52 C ATOM 0 H TRP A 35 -4.620 13.620 -1.646 1.00 14.14 H new ATOM 0 HA TRP A 35 -6.101 13.113 -3.224 1.00 61.30 H new ATOM 0 HB2 TRP A 35 -5.513 16.001 -3.868 1.00 73.42 H new ATOM 0 HB3 TRP A 35 -6.545 15.078 -4.942 1.00 73.42 H new ATOM 0 HD1 TRP A 35 -9.044 14.726 -4.194 1.00 61.43 H new ATOM 0 HE1 TRP A 35 -10.456 15.410 -2.139 1.00 20.41 H new ATOM 0 HE3 TRP A 35 -5.246 16.347 -1.184 1.00 52.51 H new ATOM 0 HZ2 TRP A 35 -9.967 16.493 0.412 1.00 54.01 H new ATOM 0 HZ3 TRP A 35 -5.798 17.198 1.059 1.00 12.42 H new ATOM 0 HH2 TRP A 35 -8.129 17.268 1.846 1.00 74.52 H new TER 134 TRP A 35