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 X(o=0,f=-0.24) USER MOD Single : A 31 THR OG1 : rot -31:sc= 0.128 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 27 2.310 -0.343 -2.389 1.00 3.53 N ATOM 2 CA GLN A 27 1.563 0.807 -2.885 1.00 20.01 C ATOM 3 C GLN A 27 2.088 2.102 -2.275 1.00 1.33 C ATOM 4 O GLN A 27 2.568 2.116 -1.141 1.00 12.10 O ATOM 5 CB GLN A 27 0.074 0.648 -2.571 1.00 43.21 C ATOM 6 CG GLN A 27 -0.666 -0.234 -3.564 1.00 0.24 C ATOM 7 CD GLN A 27 -2.086 0.234 -3.814 1.00 31.02 C ATOM 8 OE1 GLN A 27 -2.316 1.191 -4.554 1.00 65.44 O ATOM 9 NE2 GLN A 27 -3.049 -0.440 -3.196 1.00 72.01 N ATOM 0 HA GLN A 27 1.696 0.856 -3.966 1.00 20.01 H new ATOM 0 HB2 GLN A 27 -0.035 0.227 -1.572 1.00 43.21 H new ATOM 0 HB3 GLN A 27 -0.393 1.633 -2.554 1.00 43.21 H new ATOM 0 HG2 GLN A 27 -0.121 -0.249 -4.508 1.00 0.24 H new ATOM 0 HG3 GLN A 27 -0.685 -1.258 -3.191 1.00 0.24 H new ATOM 0 HE21 GLN A 27 -2.813 -1.227 -2.591 1.00 72.01 H new ATOM 0 HE22 GLN A 27 -4.024 -0.171 -3.326 1.00 72.01 H new ATOM 18 N ASP A 28 1.994 3.188 -3.034 1.00 4.42 N ATOM 19 CA ASP A 28 2.459 4.490 -2.567 1.00 65.45 C ATOM 20 C ASP A 28 1.538 5.040 -1.484 1.00 35.33 C ATOM 21 O ASP A 28 0.520 5.667 -1.779 1.00 22.11 O ATOM 22 CB ASP A 28 2.540 5.475 -3.735 1.00 35.33 C ATOM 23 CG ASP A 28 3.698 5.176 -4.666 1.00 2.23 C ATOM 24 OD1 ASP A 28 3.485 5.172 -5.896 1.00 41.45 O ATOM 25 OD2 ASP A 28 4.818 4.947 -4.164 1.00 3.32 O ATOM 0 H ASP A 28 1.600 3.193 -3.975 1.00 4.42 H new ATOM 0 HA ASP A 28 3.454 4.361 -2.141 1.00 65.45 H new ATOM 0 HB2 ASP A 28 1.607 5.443 -4.298 1.00 35.33 H new ATOM 0 HB3 ASP A 28 2.643 6.488 -3.346 1.00 35.33 H new ATOM 30 N VAL A 29 1.900 4.799 -0.228 1.00 10.55 N ATOM 31 CA VAL A 29 1.106 5.271 0.901 1.00 72.22 C ATOM 32 C VAL A 29 0.866 6.774 0.814 1.00 22.14 C ATOM 33 O VAL A 29 0.017 7.319 1.518 1.00 74.51 O ATOM 34 CB VAL A 29 1.790 4.947 2.242 1.00 14.25 C ATOM 35 CG1 VAL A 29 3.192 5.535 2.283 1.00 52.41 C ATOM 36 CG2 VAL A 29 0.953 5.462 3.404 1.00 31.00 C ATOM 0 H VAL A 29 2.738 4.280 0.034 1.00 10.55 H new ATOM 0 HA VAL A 29 0.149 4.751 0.855 1.00 72.22 H new ATOM 0 HB VAL A 29 1.874 3.864 2.335 1.00 14.25 H new ATOM 0 HG11 VAL A 29 3.659 5.296 3.238 1.00 52.41 H new ATOM 0 HG12 VAL A 29 3.787 5.114 1.472 1.00 52.41 H new ATOM 0 HG13 VAL A 29 3.136 6.617 2.168 1.00 52.41 H new ATOM 0 HG21 VAL A 29 1.451 5.225 4.344 1.00 31.00 H new ATOM 0 HG22 VAL A 29 0.836 6.542 3.318 1.00 31.00 H new ATOM 0 HG23 VAL A 29 -0.028 4.988 3.383 1.00 31.00 H new ATOM 46 N ASN A 30 1.621 7.439 -0.054 1.00 22.00 N ATOM 47 CA ASN A 30 1.491 8.881 -0.233 1.00 21.51 C ATOM 48 C ASN A 30 0.601 9.202 -1.430 1.00 20.14 C ATOM 49 O ASN A 30 0.069 10.307 -1.544 1.00 20.24 O ATOM 50 CB ASN A 30 2.869 9.518 -0.422 1.00 12.41 C ATOM 51 CG ASN A 30 2.892 10.978 -0.010 1.00 32.32 C ATOM 52 OD1 ASN A 30 3.260 11.310 1.117 1.00 40.41 O ATOM 53 ND2 ASN A 30 2.497 11.857 -0.924 1.00 32.44 N ATOM 0 H ASN A 30 2.329 7.003 -0.644 1.00 22.00 H new ATOM 0 HA ASN A 30 1.027 9.294 0.663 1.00 21.51 H new ATOM 0 HB2 ASN A 30 3.605 8.966 0.163 1.00 12.41 H new ATOM 0 HB3 ASN A 30 3.165 9.434 -1.468 1.00 12.41 H new ATOM 0 HD21 ASN A 30 2.490 12.853 -0.704 1.00 32.44 H new ATOM 0 HD22 ASN A 30 2.200 11.536 -1.846 1.00 32.44 H new ATOM 60 N THR A 31 0.442 8.228 -2.321 1.00 4.21 N ATOM 61 CA THR A 31 -0.382 8.407 -3.509 1.00 72.32 C ATOM 62 C THR A 31 -1.854 8.550 -3.140 1.00 73.14 C ATOM 63 O THR A 31 -2.690 8.858 -3.990 1.00 5.30 O ATOM 64 CB THR A 31 -0.222 7.227 -4.487 1.00 20.15 C ATOM 65 OG1 THR A 31 -0.722 7.590 -5.778 1.00 64.45 O ATOM 66 CG2 THR A 31 -0.961 5.999 -3.978 1.00 33.42 C ATOM 0 H THR A 31 0.873 7.307 -2.242 1.00 4.21 H new ATOM 0 HA THR A 31 -0.041 9.321 -3.995 1.00 72.32 H new ATOM 0 HB THR A 31 0.839 6.988 -4.563 1.00 20.15 H new ATOM 0 HG1 THR A 31 -1.457 8.230 -5.676 1.00 64.45 H new ATOM 0 HG21 THR A 31 -0.834 5.179 -4.685 1.00 33.42 H new ATOM 0 HG22 THR A 31 -0.558 5.708 -3.008 1.00 33.42 H new ATOM 0 HG23 THR A 31 -2.022 6.229 -3.876 1.00 33.42 H new ATOM 74 N ALA A 32 -2.165 8.325 -1.868 1.00 75.21 N ATOM 75 CA ALA A 32 -3.537 8.432 -1.387 1.00 31.33 C ATOM 76 C ALA A 32 -3.618 9.327 -0.155 1.00 34.21 C ATOM 77 O ALA A 32 -4.666 9.904 0.138 1.00 61.32 O ATOM 78 CB ALA A 32 -4.097 7.051 -1.076 1.00 45.22 C ATOM 0 H ALA A 32 -1.486 8.068 -1.152 1.00 75.21 H new ATOM 0 HA ALA A 32 -4.138 8.887 -2.175 1.00 31.33 H new ATOM 0 HB1 ALA A 32 -5.122 7.146 -0.718 1.00 45.22 H new ATOM 0 HB2 ALA A 32 -4.083 6.441 -1.979 1.00 45.22 H new ATOM 0 HB3 ALA A 32 -3.487 6.576 -0.308 1.00 45.22 H new ATOM 84 N VAL A 33 -2.506 9.438 0.565 1.00 52.03 N ATOM 85 CA VAL A 33 -2.452 10.264 1.765 1.00 23.53 C ATOM 86 C VAL A 33 -2.904 11.690 1.473 1.00 71.35 C ATOM 87 O VAL A 33 -3.392 12.391 2.358 1.00 32.11 O ATOM 88 CB VAL A 33 -1.031 10.299 2.358 1.00 24.10 C ATOM 89 CG1 VAL A 33 -0.144 11.246 1.564 1.00 61.23 C ATOM 90 CG2 VAL A 33 -1.075 10.701 3.824 1.00 13.24 C ATOM 0 H VAL A 33 -1.631 8.966 0.338 1.00 52.03 H new ATOM 0 HA VAL A 33 -3.130 9.813 2.490 1.00 23.53 H new ATOM 0 HB VAL A 33 -0.604 9.298 2.292 1.00 24.10 H new ATOM 0 HG11 VAL A 33 0.856 11.258 1.998 1.00 61.23 H new ATOM 0 HG12 VAL A 33 -0.087 10.909 0.529 1.00 61.23 H new ATOM 0 HG13 VAL A 33 -0.565 12.251 1.596 1.00 61.23 H new ATOM 0 HG21 VAL A 33 -0.062 10.720 4.226 1.00 13.24 H new ATOM 0 HG22 VAL A 33 -1.521 11.691 3.917 1.00 13.24 H new ATOM 0 HG23 VAL A 33 -1.673 9.980 4.381 1.00 13.24 H new ATOM 100 N ALA A 34 -2.739 12.112 0.223 1.00 2.45 N ATOM 101 CA ALA A 34 -3.132 13.454 -0.187 1.00 53.52 C ATOM 102 C ALA A 34 -4.451 13.430 -0.953 1.00 22.31 C ATOM 103 O ALA A 34 -5.134 12.406 -0.999 1.00 4.54 O ATOM 104 CB ALA A 34 -2.039 14.089 -1.035 1.00 34.14 C ATOM 0 H ALA A 34 -2.336 11.544 -0.522 1.00 2.45 H new ATOM 0 HA ALA A 34 -3.274 14.054 0.712 1.00 53.52 H new ATOM 0 HB1 ALA A 34 -2.346 15.091 -1.334 1.00 34.14 H new ATOM 0 HB2 ALA A 34 -1.118 14.150 -0.455 1.00 34.14 H new ATOM 0 HB3 ALA A 34 -1.869 13.481 -1.924 1.00 34.14 H new ATOM 110 N TRP A 35 -4.803 14.562 -1.552 1.00 22.43 N ATOM 111 CA TRP A 35 -6.041 14.669 -2.315 1.00 40.31 C ATOM 112 C TRP A 35 -7.242 14.275 -1.463 1.00 11.34 C ATOM 113 O TRP A 35 -8.345 14.790 -1.650 1.00 22.13 O ATOM 114 CB TRP A 35 -5.974 13.786 -3.562 1.00 44.43 C ATOM 115 CG TRP A 35 -5.495 14.516 -4.781 1.00 62.41 C ATOM 116 CD1 TRP A 35 -4.322 14.311 -5.451 1.00 11.25 C ATOM 117 CD2 TRP A 35 -6.176 15.567 -5.474 1.00 14.15 C ATOM 118 NE1 TRP A 35 -4.234 15.172 -6.518 1.00 3.44 N ATOM 119 CE2 TRP A 35 -5.359 15.953 -6.554 1.00 60.41 C ATOM 120 CE3 TRP A 35 -7.398 16.219 -5.287 1.00 53.05 C ATOM 121 CZ2 TRP A 35 -5.725 16.961 -7.442 1.00 34.14 C ATOM 122 CZ3 TRP A 35 -7.760 17.220 -6.169 1.00 75.30 C ATOM 123 CH2 TRP A 35 -6.927 17.582 -7.236 1.00 11.35 C ATOM 0 H TRP A 35 -4.249 15.418 -1.524 1.00 22.43 H new ATOM 0 HA TRP A 35 -6.161 15.709 -2.620 1.00 40.31 H new ATOM 0 HB2 TRP A 35 -5.310 12.944 -3.367 1.00 44.43 H new ATOM 0 HB3 TRP A 35 -6.963 13.373 -3.760 1.00 44.43 H new ATOM 0 HD1 TRP A 35 -3.574 13.580 -5.182 1.00 11.25 H new ATOM 0 HE1 TRP A 35 -3.457 15.222 -7.177 1.00 3.44 H new ATOM 0 HE3 TRP A 35 -8.047 15.946 -4.469 1.00 53.05 H new ATOM 0 HZ2 TRP A 35 -5.083 17.243 -8.264 1.00 34.14 H new ATOM 0 HZ3 TRP A 35 -8.701 17.732 -6.033 1.00 75.30 H new ATOM 0 HH2 TRP A 35 -7.240 18.367 -7.909 1.00 11.35 H new TER 134 TRP A 35