USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 70 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ALA A 3 59.749 0.233 25.728 1.00 0.00 N ATOM 27 CA ALA A 3 59.558 1.667 25.476 1.00 0.00 C ATOM 28 C ALA A 3 59.549 2.075 23.983 1.00 0.00 C ATOM 29 O ALA A 3 59.043 3.147 23.641 1.00 0.00 O ATOM 30 CB ALA A 3 60.646 2.422 26.244 1.00 0.00 C ATOM 0 HA ALA A 3 58.559 1.930 25.824 1.00 0.00 H new ATOM 0 HB1 ALA A 3 60.532 3.493 26.078 1.00 0.00 H new ATOM 0 HB2 ALA A 3 60.554 2.208 27.309 1.00 0.00 H new ATOM 0 HB3 ALA A 3 61.627 2.103 25.893 1.00 0.00 H new ATOM 36 N SER A 4 60.104 1.249 23.090 1.00 0.00 N ATOM 37 CA SER A 4 60.037 1.419 21.625 1.00 0.00 C ATOM 38 C SER A 4 58.746 0.839 21.006 1.00 0.00 C ATOM 39 O SER A 4 58.489 1.035 19.816 1.00 0.00 O ATOM 40 CB SER A 4 61.280 0.817 20.947 1.00 0.00 C ATOM 41 OG SER A 4 62.480 1.237 21.591 1.00 0.00 O ATOM 0 H SER A 4 60.628 0.419 23.369 1.00 0.00 H new ATOM 0 HA SER A 4 60.016 2.493 21.441 1.00 0.00 H new ATOM 0 HB2 SER A 4 61.216 -0.271 20.968 1.00 0.00 H new ATOM 0 HB3 SER A 4 61.305 1.115 19.899 1.00 0.00 H new ATOM 0 HG SER A 4 63.252 0.837 21.138 1.00 0.00 H new ATOM 47 N ASP A 5 57.937 0.121 21.794 1.00 0.00 N ATOM 48 CA ASP A 5 56.671 -0.516 21.416 1.00 0.00 C ATOM 49 C ASP A 5 55.511 -0.084 22.351 1.00 0.00 C ATOM 50 O ASP A 5 55.278 -0.706 23.393 1.00 0.00 O ATOM 51 CB ASP A 5 56.898 -2.032 21.475 1.00 0.00 C ATOM 52 CG ASP A 5 55.723 -2.820 20.874 1.00 0.00 C ATOM 53 OD1 ASP A 5 54.556 -2.373 20.927 1.00 0.00 O1- ATOM 54 OD2 ASP A 5 55.984 -3.865 20.233 1.00 0.00 O ATOM 0 H ASP A 5 58.164 -0.041 22.775 1.00 0.00 H new ATOM 0 HA ASP A 5 56.377 -0.208 20.412 1.00 0.00 H new ATOM 0 HB2 ASP A 5 57.813 -2.282 20.938 1.00 0.00 H new ATOM 0 HB3 ASP A 5 57.044 -2.336 22.512 1.00 0.00 H new ATOM 59 N PRO A 6 54.740 0.961 21.998 1.00 0.00 N ATOM 60 CA PRO A 6 53.689 1.513 22.860 1.00 0.00 C ATOM 61 C PRO A 6 52.616 0.509 23.315 1.00 0.00 C ATOM 62 O PRO A 6 52.203 0.532 24.478 1.00 0.00 O ATOM 63 CB PRO A 6 53.101 2.674 22.059 1.00 0.00 C ATOM 64 CG PRO A 6 54.296 3.160 21.242 1.00 0.00 C ATOM 65 CD PRO A 6 54.972 1.847 20.865 1.00 0.00 C ATOM 0 HA PRO A 6 54.116 1.827 23.812 1.00 0.00 H new ATOM 0 HB2 PRO A 6 52.279 2.350 21.420 1.00 0.00 H new ATOM 0 HB3 PRO A 6 52.710 3.457 22.709 1.00 0.00 H new ATOM 0 HG2 PRO A 6 53.987 3.727 20.364 1.00 0.00 H new ATOM 0 HG3 PRO A 6 54.953 3.806 21.824 1.00 0.00 H new ATOM 0 HD2 PRO A 6 54.549 1.435 19.949 1.00 0.00 H new ATOM 0 HD3 PRO A 6 56.038 1.989 20.688 1.00 0.00 H new ATOM 73 N ARG A 7 52.190 -0.422 22.445 1.00 0.00 N ATOM 74 CA ARG A 7 51.208 -1.482 22.779 1.00 0.00 C ATOM 75 C ARG A 7 51.737 -2.563 23.735 1.00 0.00 C ATOM 76 O ARG A 7 50.957 -3.411 24.179 1.00 0.00 O ATOM 77 CB ARG A 7 50.629 -2.096 21.489 1.00 0.00 C ATOM 78 CG ARG A 7 49.913 -1.089 20.573 1.00 0.00 C ATOM 79 CD ARG A 7 48.715 -0.409 21.246 1.00 0.00 C ATOM 80 NE ARG A 7 48.042 0.497 20.306 1.00 0.00 N ATOM 81 CZ ARG A 7 46.887 1.105 20.471 1.00 0.00 C ATOM 82 NH1 ARG A 7 46.149 0.939 21.530 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 46.450 1.901 19.546 1.00 0.00 N ATOM 0 H ARG A 7 52.517 -0.465 21.480 1.00 0.00 H new ATOM 0 HA ARG A 7 50.409 -0.992 23.336 1.00 0.00 H new ATOM 0 HB2 ARG A 7 51.438 -2.566 20.930 1.00 0.00 H new ATOM 0 HB3 ARG A 7 49.928 -2.885 21.760 1.00 0.00 H new ATOM 0 HG2 ARG A 7 50.624 -0.327 20.255 1.00 0.00 H new ATOM 0 HG3 ARG A 7 49.573 -1.603 19.674 1.00 0.00 H new ATOM 0 HD2 ARG A 7 48.012 -1.164 21.599 1.00 0.00 H new ATOM 0 HD3 ARG A 7 49.050 0.148 22.121 1.00 0.00 H new ATOM 0 HE ARG A 7 48.525 0.675 19.425 1.00 0.00 H new ATOM 0 HH11 ARG A 7 46.460 0.316 22.276 1.00 0.00 H new ATOM 0 HH12 ARG A 7 45.260 1.432 21.614 1.00 0.00 H new ATOM 0 HH21 ARG A 7 47.000 2.051 18.700 1.00 0.00 H new ATOM 0 HH22 ARG A 7 45.556 2.377 19.664 1.00 0.00 H new ATOM 97 N CYS A 8 53.026 -2.502 24.075 1.00 0.00 N ATOM 98 CA CYS A 8 53.729 -3.359 25.031 1.00 0.00 C ATOM 99 C CYS A 8 54.242 -2.577 26.244 1.00 0.00 C ATOM 100 O CYS A 8 54.295 -3.113 27.352 1.00 0.00 O ATOM 101 CB CYS A 8 54.923 -3.944 24.276 1.00 0.00 C ATOM 102 SG CYS A 8 55.615 -5.499 24.889 1.00 0.00 S ATOM 0 H CYS A 8 53.647 -1.806 23.662 1.00 0.00 H new ATOM 0 HA CYS A 8 53.049 -4.122 25.411 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.625 -4.094 23.238 1.00 0.00 H new ATOM 0 HB3 CYS A 8 55.718 -3.199 24.274 1.00 0.00 H new ATOM 0 HG CYS A 8 56.615 -5.855 24.138 1.00 0.00 H new ATOM 107 N ALA A 9 54.583 -1.296 26.060 1.00 0.00 N ATOM 108 CA ALA A 9 54.933 -0.376 27.136 1.00 0.00 C ATOM 109 C ALA A 9 53.864 -0.354 28.253 1.00 0.00 C ATOM 110 O ALA A 9 54.190 -0.213 29.430 1.00 0.00 O ATOM 111 CB ALA A 9 55.134 1.016 26.526 1.00 0.00 C ATOM 0 H ALA A 9 54.623 -0.866 25.136 1.00 0.00 H new ATOM 0 HA ALA A 9 55.854 -0.711 27.612 1.00 0.00 H new ATOM 0 HB1 ALA A 9 55.397 1.723 27.312 1.00 0.00 H new ATOM 0 HB2 ALA A 9 55.936 0.978 25.789 1.00 0.00 H new ATOM 0 HB3 ALA A 9 54.212 1.338 26.042 1.00 0.00 H new ATOM 117 N TRP A 10 52.608 -0.597 27.870 1.00 0.00 N ATOM 118 CA TRP A 10 51.458 -1.067 28.661 1.00 0.00 C ATOM 119 C TRP A 10 51.797 -1.907 29.914 1.00 0.00 C ATOM 120 O TRP A 10 51.196 -1.715 30.977 1.00 0.00 O ATOM 121 CB TRP A 10 50.643 -1.946 27.689 1.00 0.00 C ATOM 122 CG TRP A 10 49.158 -1.913 27.831 1.00 0.00 C ATOM 123 CD1 TRP A 10 48.337 -1.322 26.937 1.00 0.00 C ATOM 124 CD2 TRP A 10 48.286 -2.526 28.834 1.00 0.00 C ATOM 125 NE1 TRP A 10 47.023 -1.520 27.308 1.00 0.00 N ATOM 126 CE2 TRP A 10 46.931 -2.264 28.464 1.00 0.00 C ATOM 127 CE3 TRP A 10 48.493 -3.298 29.999 1.00 0.00 C ATOM 128 CZ2 TRP A 10 45.841 -2.751 29.201 1.00 0.00 C ATOM 129 CZ3 TRP A 10 47.406 -3.796 30.744 1.00 0.00 C ATOM 130 CH2 TRP A 10 46.083 -3.531 30.343 1.00 0.00 C ATOM 0 H TRP A 10 52.339 -0.456 26.896 1.00 0.00 H new ATOM 0 HA TRP A 10 50.938 -0.193 29.054 1.00 0.00 H new ATOM 0 HB2 TRP A 10 50.893 -1.647 26.671 1.00 0.00 H new ATOM 0 HB3 TRP A 10 50.972 -2.978 27.808 1.00 0.00 H new ATOM 0 HD1 TRP A 10 48.660 -0.776 26.063 1.00 0.00 H new ATOM 0 HE1 TRP A 10 46.220 -1.161 26.791 1.00 0.00 H new ATOM 0 HE3 TRP A 10 49.501 -3.510 30.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 44.830 -2.529 28.894 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 47.589 -4.386 31.630 1.00 0.00 H new ATOM 0 HH2 TRP A 10 45.255 -3.927 30.913 1.00 0.00 H new ATOM 141 N ARG A 11 52.733 -2.864 29.789 1.00 0.00 N ATOM 142 CA ARG A 11 53.125 -3.833 30.835 1.00 0.00 C ATOM 143 C ARG A 11 54.462 -3.516 31.519 1.00 0.00 C ATOM 144 O ARG A 11 54.844 -4.208 32.464 1.00 0.00 O ATOM 145 CB ARG A 11 53.175 -5.257 30.247 1.00 0.00 C ATOM 146 CG ARG A 11 51.915 -5.681 29.469 1.00 0.00 C ATOM 147 CD ARG A 11 51.619 -7.187 29.578 1.00 0.00 C ATOM 148 NE ARG A 11 50.692 -7.469 30.692 1.00 0.00 N ATOM 149 CZ ARG A 11 50.969 -7.699 31.960 1.00 0.00 C ATOM 150 NH1 ARG A 11 52.171 -7.857 32.428 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 49.987 -7.747 32.801 1.00 0.00 N ATOM 0 H ARG A 11 53.259 -2.991 28.924 1.00 0.00 H new ATOM 0 HA ARG A 11 52.359 -3.759 31.607 1.00 0.00 H new ATOM 0 HB2 ARG A 11 54.036 -5.330 29.583 1.00 0.00 H new ATOM 0 HB3 ARG A 11 53.338 -5.965 31.060 1.00 0.00 H new ATOM 0 HG2 ARG A 11 51.058 -5.120 29.842 1.00 0.00 H new ATOM 0 HG3 ARG A 11 52.037 -5.415 28.419 1.00 0.00 H new ATOM 0 HD2 ARG A 11 51.188 -7.544 28.643 1.00 0.00 H new ATOM 0 HD3 ARG A 11 52.550 -7.733 29.729 1.00 0.00 H new ATOM 0 HE ARG A 11 49.702 -7.489 30.447 1.00 0.00 H new ATOM 0 HH11 ARG A 11 52.973 -7.806 31.800 1.00 0.00 H new ATOM 0 HH12 ARG A 11 52.312 -8.032 33.423 1.00 0.00 H new ATOM 0 HH21 ARG A 11 49.030 -7.609 32.476 1.00 0.00 H new ATOM 0 HH22 ARG A 11 50.170 -7.923 33.789 1.00 0.00 H new ATOM 165 N CYS A 12 55.197 -2.518 31.027 1.00 0.00 N ATOM 166 CA CYS A 12 56.569 -2.215 31.476 1.00 0.00 C ATOM 167 C CYS A 12 56.783 -0.777 31.997 1.00 0.00 C ATOM 168 O CYS A 12 57.794 -0.494 32.639 1.00 0.00 O ATOM 169 CB CYS A 12 57.533 -2.553 30.329 1.00 0.00 C ATOM 170 SG CYS A 12 57.440 -4.292 29.811 1.00 0.00 S ATOM 0 H CYS A 12 54.860 -1.888 30.299 1.00 0.00 H new ATOM 0 HA CYS A 12 56.770 -2.834 32.350 1.00 0.00 H new ATOM 0 HB2 CYS A 12 57.311 -1.913 29.475 1.00 0.00 H new ATOM 0 HB3 CYS A 12 58.553 -2.327 30.640 1.00 0.00 H new ATOM 0 HG CYS A 12 58.279 -4.501 28.840 1.00 0.00 H new