USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 hydrogens (9 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+ -177:sc= 0.0813 (180deg=0.0805) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 61.907 -6.202 26.606 1.00 0.00 N ATOM 2 CA GLY A 1 62.083 -4.746 26.497 1.00 0.00 C ATOM 3 C GLY A 1 61.187 -4.175 25.422 1.00 0.00 C ATOM 4 O GLY A 1 61.320 -4.537 24.256 1.00 0.00 O ATOM 0 H1 GLY A 1 62.494 -6.565 27.384 1.00 0.00 H new ATOM 0 H2 GLY A 1 60.908 -6.418 26.796 1.00 0.00 H new ATOM 0 H3 GLY A 1 62.195 -6.654 25.715 1.00 0.00 H new ATOM 0 HA2 GLY A 1 61.856 -4.275 27.454 1.00 0.00 H new ATOM 0 HA3 GLY A 1 63.124 -4.517 26.268 1.00 0.00 H new HETATM 10 N 81S A 2 60.251 -3.310 25.808 1.00 0.00 N HETATM 11 CA 81S A 2 59.138 -2.802 24.982 1.00 0.00 C HETATM 12 CB 81S A 2 57.825 -3.380 25.543 1.00 0.00 C HETATM 13 CG 81S A 2 57.687 -4.897 25.771 1.00 0.00 C HETATM 14 CD1 81S A 2 58.142 -5.716 24.554 1.00 0.00 C HETATM 15 SE 81S A 2 56.966 -5.979 23.198 1.00 0.00 S HETATM 16 SD2 81S A 2 58.474 -5.482 27.286 1.00 0.00 S HETATM 17 C 81S A 2 59.005 -1.257 24.952 1.00 0.00 C HETATM 18 O 81S A 2 58.022 -0.732 24.437 1.00 0.00 O ATOM 26 N ALA A 3 59.942 -0.545 25.573 1.00 0.00 N ATOM 27 CA ALA A 3 59.885 0.892 25.883 1.00 0.00 C ATOM 28 C ALA A 3 59.465 1.812 24.713 1.00 0.00 C ATOM 29 O ALA A 3 58.827 2.841 24.959 1.00 0.00 O ATOM 30 CB ALA A 3 61.264 1.305 26.413 1.00 0.00 C ATOM 0 H ALA A 3 60.811 -0.973 25.893 1.00 0.00 H new ATOM 0 HA ALA A 3 59.094 1.026 26.621 1.00 0.00 H new ATOM 0 HB1 ALA A 3 61.258 2.368 26.654 1.00 0.00 H new ATOM 0 HB2 ALA A 3 61.496 0.731 27.310 1.00 0.00 H new ATOM 0 HB3 ALA A 3 62.020 1.110 25.652 1.00 0.00 H new ATOM 36 N SER A 4 59.800 1.448 23.467 1.00 0.00 N ATOM 37 CA SER A 4 59.430 2.159 22.229 1.00 0.00 C ATOM 38 C SER A 4 58.565 1.308 21.275 1.00 0.00 C ATOM 39 O SER A 4 58.526 1.559 20.066 1.00 0.00 O ATOM 40 CB SER A 4 60.690 2.691 21.534 1.00 0.00 C ATOM 41 OG SER A 4 61.264 3.733 22.299 1.00 0.00 O ATOM 0 H SER A 4 60.360 0.615 23.284 1.00 0.00 H new ATOM 0 HA SER A 4 58.801 3.003 22.514 1.00 0.00 H new ATOM 0 HB2 SER A 4 61.412 1.884 21.405 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.439 3.056 20.538 1.00 0.00 H new ATOM 0 HG SER A 4 62.068 4.065 21.848 1.00 0.00 H new ATOM 47 N ASP A 5 57.846 0.308 21.794 1.00 0.00 N ATOM 48 CA ASP A 5 56.703 -0.341 21.138 1.00 0.00 C ATOM 49 C ASP A 5 55.426 -0.153 21.998 1.00 0.00 C ATOM 50 O ASP A 5 55.090 -1.023 22.809 1.00 0.00 O ATOM 51 CB ASP A 5 57.051 -1.821 20.895 1.00 0.00 C ATOM 52 CG ASP A 5 56.004 -2.561 20.050 1.00 0.00 C ATOM 53 OD1 ASP A 5 55.080 -1.920 19.497 1.00 0.00 O1- ATOM 54 OD2 ASP A 5 56.153 -3.793 19.864 1.00 0.00 O ATOM 0 H ASP A 5 58.049 -0.086 22.713 1.00 0.00 H new ATOM 0 HA ASP A 5 56.496 0.116 20.170 1.00 0.00 H new ATOM 0 HB2 ASP A 5 58.019 -1.882 20.397 1.00 0.00 H new ATOM 0 HB3 ASP A 5 57.154 -2.325 21.856 1.00 0.00 H new ATOM 59 N PRO A 6 54.701 0.984 21.878 1.00 0.00 N ATOM 60 CA PRO A 6 53.620 1.368 22.801 1.00 0.00 C ATOM 61 C PRO A 6 52.504 0.328 22.990 1.00 0.00 C ATOM 62 O PRO A 6 51.949 0.211 24.086 1.00 0.00 O ATOM 63 CB PRO A 6 53.074 2.688 22.248 1.00 0.00 C ATOM 64 CG PRO A 6 54.310 3.323 21.620 1.00 0.00 C ATOM 65 CD PRO A 6 55.007 2.113 21.004 1.00 0.00 C ATOM 0 HA PRO A 6 54.026 1.456 23.809 1.00 0.00 H new ATOM 0 HB2 PRO A 6 52.285 2.524 21.514 1.00 0.00 H new ATOM 0 HB3 PRO A 6 52.652 3.314 23.035 1.00 0.00 H new ATOM 0 HG2 PRO A 6 54.049 4.070 20.870 1.00 0.00 H new ATOM 0 HG3 PRO A 6 54.935 3.821 22.361 1.00 0.00 H new ATOM 0 HD2 PRO A 6 54.649 1.930 19.991 1.00 0.00 H new ATOM 0 HD3 PRO A 6 56.083 2.275 20.937 1.00 0.00 H new ATOM 73 N ARG A 7 52.213 -0.482 21.962 1.00 0.00 N ATOM 74 CA ARG A 7 51.262 -1.617 22.007 1.00 0.00 C ATOM 75 C ARG A 7 51.631 -2.698 23.044 1.00 0.00 C ATOM 76 O ARG A 7 50.804 -3.554 23.376 1.00 0.00 O ATOM 77 CB ARG A 7 51.150 -2.240 20.599 1.00 0.00 C ATOM 78 CG ARG A 7 50.914 -1.244 19.445 1.00 0.00 C ATOM 79 CD ARG A 7 49.669 -0.367 19.628 1.00 0.00 C ATOM 80 NE ARG A 7 49.465 0.526 18.474 1.00 0.00 N ATOM 81 CZ ARG A 7 48.515 1.429 18.318 1.00 0.00 C ATOM 82 NH1 ARG A 7 47.691 1.748 19.277 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 48.394 2.034 17.176 1.00 0.00 N ATOM 0 H ARG A 7 52.643 -0.367 21.044 1.00 0.00 H new ATOM 0 HA ARG A 7 50.301 -1.215 22.328 1.00 0.00 H new ATOM 0 HB2 ARG A 7 52.065 -2.796 20.394 1.00 0.00 H new ATOM 0 HB3 ARG A 7 50.333 -2.962 20.605 1.00 0.00 H new ATOM 0 HG2 ARG A 7 51.789 -0.601 19.348 1.00 0.00 H new ATOM 0 HG3 ARG A 7 50.822 -1.799 18.512 1.00 0.00 H new ATOM 0 HD2 ARG A 7 48.792 -1.001 19.759 1.00 0.00 H new ATOM 0 HD3 ARG A 7 49.771 0.227 20.536 1.00 0.00 H new ATOM 0 HE ARG A 7 50.134 0.436 17.709 1.00 0.00 H new ATOM 0 HH11 ARG A 7 47.768 1.294 20.187 1.00 0.00 H new ATOM 0 HH12 ARG A 7 46.970 2.451 19.117 1.00 0.00 H new ATOM 0 HH21 ARG A 7 49.029 1.810 16.410 1.00 0.00 H new ATOM 0 HH22 ARG A 7 47.663 2.734 17.044 1.00 0.00 H new ATOM 97 N CYS A 8 52.863 -2.652 23.550 1.00 0.00 N ATOM 98 CA CYS A 8 53.515 -3.605 24.450 1.00 0.00 C ATOM 99 C CYS A 8 54.162 -2.945 25.679 1.00 0.00 C ATOM 100 O CYS A 8 54.720 -3.646 26.519 1.00 0.00 O ATOM 101 CB CYS A 8 54.592 -4.278 23.593 1.00 0.00 C ATOM 102 SG CYS A 8 55.114 -5.948 24.036 1.00 0.00 S ATOM 0 H CYS A 8 53.486 -1.878 23.320 1.00 0.00 H new ATOM 0 HA CYS A 8 52.780 -4.300 24.856 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.231 -4.304 22.565 1.00 0.00 H new ATOM 0 HB3 CYS A 8 55.475 -3.639 23.605 1.00 0.00 H new ATOM 107 N ALA A 9 54.106 -1.615 25.807 1.00 0.00 N ATOM 108 CA ALA A 9 54.832 -0.874 26.842 1.00 0.00 C ATOM 109 C ALA A 9 54.029 -0.639 28.147 1.00 0.00 C ATOM 110 O ALA A 9 54.554 -0.138 29.145 1.00 0.00 O ATOM 111 CB ALA A 9 55.302 0.442 26.213 1.00 0.00 C ATOM 0 H ALA A 9 53.552 -1.020 25.191 1.00 0.00 H new ATOM 0 HA ALA A 9 55.678 -1.478 27.171 1.00 0.00 H new ATOM 0 HB1 ALA A 9 55.849 1.025 26.954 1.00 0.00 H new ATOM 0 HB2 ALA A 9 55.954 0.228 25.366 1.00 0.00 H new ATOM 0 HB3 ALA A 9 54.438 1.011 25.870 1.00 0.00 H new ATOM 117 N TRP A 10 52.739 -0.984 28.144 1.00 0.00 N ATOM 118 CA TRP A 10 51.759 -0.619 29.176 1.00 0.00 C ATOM 119 C TRP A 10 51.954 -1.298 30.544 1.00 0.00 C ATOM 120 O TRP A 10 51.464 -0.776 31.543 1.00 0.00 O ATOM 121 CB TRP A 10 50.349 -0.814 28.601 1.00 0.00 C ATOM 122 CG TRP A 10 50.128 -2.088 27.844 1.00 0.00 C ATOM 123 CD1 TRP A 10 50.266 -2.234 26.508 1.00 0.00 C ATOM 124 CD2 TRP A 10 49.732 -3.399 28.353 1.00 0.00 C ATOM 125 NE1 TRP A 10 50.021 -3.546 26.161 1.00 0.00 N ATOM 126 CE2 TRP A 10 49.670 -4.307 27.254 1.00 0.00 C ATOM 127 CE3 TRP A 10 49.395 -3.906 29.627 1.00 0.00 C ATOM 128 CZ2 TRP A 10 49.301 -5.651 27.407 1.00 0.00 C ATOM 129 CZ3 TRP A 10 49.027 -5.255 29.793 1.00 0.00 C ATOM 130 CH2 TRP A 10 48.980 -6.127 28.690 1.00 0.00 C ATOM 0 H TRP A 10 52.331 -1.546 27.397 1.00 0.00 H new ATOM 0 HA TRP A 10 51.920 0.431 29.418 1.00 0.00 H new ATOM 0 HB2 TRP A 10 49.633 -0.771 29.421 1.00 0.00 H new ATOM 0 HB3 TRP A 10 50.127 0.024 27.940 1.00 0.00 H new ATOM 0 HD1 TRP A 10 50.528 -1.445 25.818 1.00 0.00 H new ATOM 0 HE1 TRP A 10 50.091 -3.909 25.210 1.00 0.00 H new ATOM 0 HE3 TRP A 10 49.420 -3.251 30.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 49.264 -6.310 26.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 48.778 -5.624 30.777 1.00 0.00 H new ATOM 0 HH2 TRP A 10 48.698 -7.160 28.829 1.00 0.00 H new ATOM 141 N ARG A 11 52.697 -2.409 30.621 1.00 0.00 N ATOM 142 CA ARG A 11 53.178 -3.039 31.869 1.00 0.00 C ATOM 143 C ARG A 11 54.700 -3.221 31.926 1.00 0.00 C ATOM 144 O ARG A 11 55.242 -3.283 33.034 1.00 0.00 O ATOM 145 CB ARG A 11 52.466 -4.393 32.058 1.00 0.00 C ATOM 146 CG ARG A 11 51.212 -4.284 32.936 1.00 0.00 C ATOM 147 CD ARG A 11 51.568 -4.074 34.414 1.00 0.00 C ATOM 148 NE ARG A 11 50.392 -4.263 35.285 1.00 0.00 N ATOM 149 CZ ARG A 11 50.403 -4.801 36.490 1.00 0.00 C ATOM 150 NH1 ARG A 11 51.509 -5.041 37.132 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 49.282 -5.117 37.068 1.00 0.00 N ATOM 0 H ARG A 11 52.994 -2.917 29.788 1.00 0.00 H new ATOM 0 HA ARG A 11 52.934 -2.359 32.685 1.00 0.00 H new ATOM 0 HB2 ARG A 11 52.188 -4.792 31.083 1.00 0.00 H new ATOM 0 HB3 ARG A 11 53.159 -5.104 32.508 1.00 0.00 H new ATOM 0 HG2 ARG A 11 50.596 -3.454 32.589 1.00 0.00 H new ATOM 0 HG3 ARG A 11 50.615 -5.190 32.831 1.00 0.00 H new ATOM 0 HD2 ARG A 11 52.353 -4.773 34.703 1.00 0.00 H new ATOM 0 HD3 ARG A 11 51.968 -3.070 34.554 1.00 0.00 H new ATOM 0 HE ARG A 11 49.491 -3.950 34.924 1.00 0.00 H new ATOM 0 HH11 ARG A 11 52.407 -4.812 36.705 1.00 0.00 H new ATOM 0 HH12 ARG A 11 51.478 -5.458 38.062 1.00 0.00 H new ATOM 0 HH21 ARG A 11 48.397 -4.949 36.590 1.00 0.00 H new ATOM 0 HH22 ARG A 11 49.288 -5.533 37.999 1.00 0.00 H new ATOM 165 N CYS A 12 55.405 -3.289 30.793 1.00 0.00 N ATOM 166 CA CYS A 12 56.875 -3.349 30.787 1.00 0.00 C ATOM 167 C CYS A 12 57.550 -2.124 31.440 1.00 0.00 C ATOM 168 O CYS A 12 57.058 -0.996 31.359 1.00 0.00 O ATOM 169 CB CYS A 12 57.409 -3.569 29.371 1.00 0.00 C ATOM 170 SG CYS A 12 57.039 -5.205 28.701 1.00 0.00 S ATOM 0 H CYS A 12 54.983 -3.304 29.865 1.00 0.00 H new ATOM 0 HA CYS A 12 57.139 -4.206 31.406 1.00 0.00 H new ATOM 0 HB2 CYS A 12 56.986 -2.812 28.711 1.00 0.00 H new ATOM 0 HB3 CYS A 12 58.489 -3.423 29.373 1.00 0.00 H new HETATM 175 N NH2 A 13 58.707 -2.313 32.055 1.00 0.00 N TER 178 NH2 A 13