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 59.450 0.125 26.089 1.00 0.00 N ATOM 27 CA ALA A 3 59.241 1.576 25.984 1.00 0.00 C ATOM 28 C ALA A 3 58.990 2.072 24.539 1.00 0.00 C ATOM 29 O ALA A 3 58.119 2.925 24.327 1.00 0.00 O ATOM 30 CB ALA A 3 60.453 2.276 26.605 1.00 0.00 C ATOM 0 HA ALA A 3 58.327 1.824 26.524 1.00 0.00 H new ATOM 0 HB1 ALA A 3 60.322 3.356 26.540 1.00 0.00 H new ATOM 0 HB2 ALA A 3 60.545 1.984 27.651 1.00 0.00 H new ATOM 0 HB3 ALA A 3 61.356 1.986 26.067 1.00 0.00 H new ATOM 36 N SER A 4 59.709 1.510 23.560 1.00 0.00 N ATOM 37 CA SER A 4 59.590 1.783 22.118 1.00 0.00 C ATOM 38 C SER A 4 58.733 0.743 21.356 1.00 0.00 C ATOM 39 O SER A 4 58.843 0.631 20.133 1.00 0.00 O ATOM 40 CB SER A 4 60.981 1.916 21.474 1.00 0.00 C ATOM 41 OG SER A 4 61.829 2.837 22.151 1.00 0.00 O ATOM 0 H SER A 4 60.428 0.815 23.760 1.00 0.00 H new ATOM 0 HA SER A 4 59.059 2.731 22.034 1.00 0.00 H new ATOM 0 HB2 SER A 4 61.460 0.937 21.456 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.865 2.234 20.438 1.00 0.00 H new ATOM 0 HG SER A 4 62.697 2.877 21.697 1.00 0.00 H new ATOM 47 N ASP A 5 57.888 -0.017 22.065 1.00 0.00 N ATOM 48 CA ASP A 5 56.836 -0.902 21.538 1.00 0.00 C ATOM 49 C ASP A 5 55.459 -0.322 21.948 1.00 0.00 C ATOM 50 O ASP A 5 54.981 -0.581 23.061 1.00 0.00 O ATOM 51 CB ASP A 5 57.056 -2.334 22.070 1.00 0.00 C ATOM 52 CG ASP A 5 56.098 -3.384 21.487 1.00 0.00 C ATOM 53 OD1 ASP A 5 54.903 -3.096 21.236 1.00 0.00 O1- ATOM 54 OD2 ASP A 5 56.532 -4.549 21.327 1.00 0.00 O ATOM 0 H ASP A 5 57.921 -0.033 23.084 1.00 0.00 H new ATOM 0 HA ASP A 5 56.872 -0.956 20.450 1.00 0.00 H new ATOM 0 HB2 ASP A 5 58.081 -2.635 21.853 1.00 0.00 H new ATOM 0 HB3 ASP A 5 56.949 -2.326 23.155 1.00 0.00 H new ATOM 59 N PRO A 6 54.811 0.491 21.086 1.00 0.00 N ATOM 60 CA PRO A 6 53.654 1.319 21.457 1.00 0.00 C ATOM 61 C PRO A 6 52.433 0.586 22.028 1.00 0.00 C ATOM 62 O PRO A 6 51.573 1.231 22.629 1.00 0.00 O ATOM 63 CB PRO A 6 53.276 2.086 20.187 1.00 0.00 C ATOM 64 CG PRO A 6 54.601 2.209 19.442 1.00 0.00 C ATOM 65 CD PRO A 6 55.303 0.897 19.775 1.00 0.00 C ATOM 0 HA PRO A 6 53.955 1.953 22.291 1.00 0.00 H new ATOM 0 HB2 PRO A 6 52.533 1.548 19.599 1.00 0.00 H new ATOM 0 HB3 PRO A 6 52.853 3.063 20.419 1.00 0.00 H new ATOM 0 HG2 PRO A 6 54.451 2.326 18.369 1.00 0.00 H new ATOM 0 HG3 PRO A 6 55.176 3.072 19.780 1.00 0.00 H new ATOM 0 HD2 PRO A 6 55.083 0.137 19.025 1.00 0.00 H new ATOM 0 HD3 PRO A 6 56.385 1.028 19.789 1.00 0.00 H new ATOM 73 N ARG A 7 52.309 -0.735 21.827 1.00 0.00 N ATOM 74 CA ARG A 7 51.228 -1.581 22.373 1.00 0.00 C ATOM 75 C ARG A 7 51.706 -2.628 23.390 1.00 0.00 C ATOM 76 O ARG A 7 50.906 -3.474 23.792 1.00 0.00 O ATOM 77 CB ARG A 7 50.409 -2.213 21.223 1.00 0.00 C ATOM 78 CG ARG A 7 49.787 -1.238 20.197 1.00 0.00 C ATOM 79 CD ARG A 7 48.589 -0.424 20.715 1.00 0.00 C ATOM 80 NE ARG A 7 48.982 0.553 21.746 1.00 0.00 N ATOM 81 CZ ARG A 7 48.311 0.906 22.823 1.00 0.00 C ATOM 82 NH1 ARG A 7 47.072 0.580 23.019 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 48.911 1.583 23.755 1.00 0.00 N ATOM 0 H ARG A 7 52.976 -1.263 21.264 1.00 0.00 H new ATOM 0 HA ARG A 7 50.575 -0.923 22.946 1.00 0.00 H new ATOM 0 HB2 ARG A 7 51.056 -2.906 20.685 1.00 0.00 H new ATOM 0 HB3 ARG A 7 49.605 -2.803 21.662 1.00 0.00 H new ATOM 0 HG2 ARG A 7 50.559 -0.546 19.862 1.00 0.00 H new ATOM 0 HG3 ARG A 7 49.469 -1.808 19.324 1.00 0.00 H new ATOM 0 HD2 ARG A 7 48.120 0.099 19.882 1.00 0.00 H new ATOM 0 HD3 ARG A 7 47.842 -1.103 21.126 1.00 0.00 H new ATOM 0 HE ARG A 7 49.883 1.011 21.609 1.00 0.00 H new ATOM 0 HH11 ARG A 7 46.574 0.026 22.322 1.00 0.00 H new ATOM 0 HH12 ARG A 7 46.595 0.877 23.870 1.00 0.00 H new ATOM 0 HH21 ARG A 7 49.893 1.837 23.649 1.00 0.00 H new ATOM 0 HH22 ARG A 7 48.400 1.861 24.593 1.00 0.00 H new ATOM 97 N CYS A 8 52.954 -2.558 23.864 1.00 0.00 N ATOM 98 CA CYS A 8 53.438 -3.338 25.008 1.00 0.00 C ATOM 99 C CYS A 8 53.994 -2.459 26.140 1.00 0.00 C ATOM 100 O CYS A 8 54.174 -2.945 27.256 1.00 0.00 O ATOM 101 CB CYS A 8 54.509 -4.313 24.513 1.00 0.00 C ATOM 102 SG CYS A 8 54.790 -5.701 25.641 1.00 0.00 S ATOM 0 H CYS A 8 53.666 -1.950 23.459 1.00 0.00 H new ATOM 0 HA CYS A 8 52.592 -3.878 25.433 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.215 -4.700 23.538 1.00 0.00 H new ATOM 0 HB3 CYS A 8 55.445 -3.773 24.372 1.00 0.00 H new ATOM 0 HG CYS A 8 55.708 -6.480 25.150 1.00 0.00 H new ATOM 107 N ALA A 9 54.279 -1.177 25.884 1.00 0.00 N ATOM 108 CA ALA A 9 54.940 -0.302 26.847 1.00 0.00 C ATOM 109 C ALA A 9 54.232 -0.234 28.213 1.00 0.00 C ATOM 110 O ALA A 9 54.905 -0.318 29.239 1.00 0.00 O ATOM 111 CB ALA A 9 55.107 1.084 26.211 1.00 0.00 C ATOM 0 H ALA A 9 54.055 -0.720 25.000 1.00 0.00 H new ATOM 0 HA ALA A 9 55.918 -0.726 27.075 1.00 0.00 H new ATOM 0 HB1 ALA A 9 55.600 1.752 26.918 1.00 0.00 H new ATOM 0 HB2 ALA A 9 55.713 1.000 25.309 1.00 0.00 H new ATOM 0 HB3 ALA A 9 54.127 1.487 25.954 1.00 0.00 H new ATOM 117 N TRP A 10 52.896 -0.164 28.235 1.00 0.00 N ATOM 118 CA TRP A 10 52.047 -0.261 29.437 1.00 0.00 C ATOM 119 C TRP A 10 52.412 -1.419 30.388 1.00 0.00 C ATOM 120 O TRP A 10 52.304 -1.275 31.612 1.00 0.00 O ATOM 121 CB TRP A 10 50.587 -0.431 28.979 1.00 0.00 C ATOM 122 CG TRP A 10 50.272 -1.676 28.197 1.00 0.00 C ATOM 123 CD1 TRP A 10 50.338 -1.802 26.852 1.00 0.00 C ATOM 124 CD2 TRP A 10 49.831 -2.981 28.693 1.00 0.00 C ATOM 125 NE1 TRP A 10 49.994 -3.088 26.485 1.00 0.00 N ATOM 126 CE2 TRP A 10 49.658 -3.855 27.578 1.00 0.00 C ATOM 127 CE3 TRP A 10 49.572 -3.518 29.973 1.00 0.00 C ATOM 128 CZ2 TRP A 10 49.235 -5.184 27.720 1.00 0.00 C ATOM 129 CZ3 TRP A 10 49.149 -4.853 30.130 1.00 0.00 C ATOM 130 CH2 TRP A 10 48.978 -5.685 29.008 1.00 0.00 C ATOM 0 H TRP A 10 52.351 -0.033 27.383 1.00 0.00 H new ATOM 0 HA TRP A 10 52.203 0.654 30.008 1.00 0.00 H new ATOM 0 HB2 TRP A 10 49.948 -0.411 29.862 1.00 0.00 H new ATOM 0 HB3 TRP A 10 50.317 0.432 28.370 1.00 0.00 H new ATOM 0 HD1 TRP A 10 50.618 -1.015 26.168 1.00 0.00 H new ATOM 0 HE1 TRP A 10 49.989 -3.428 25.523 1.00 0.00 H new ATOM 0 HE3 TRP A 10 49.700 -2.895 30.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 49.108 -5.814 26.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 48.955 -5.241 31.119 1.00 0.00 H new ATOM 0 HH2 TRP A 10 48.650 -6.706 29.136 1.00 0.00 H new ATOM 141 N ARG A 11 52.826 -2.571 29.843 1.00 0.00 N ATOM 142 CA ARG A 11 53.131 -3.803 30.589 1.00 0.00 C ATOM 143 C ARG A 11 54.460 -3.726 31.345 1.00 0.00 C ATOM 144 O ARG A 11 54.631 -4.434 32.336 1.00 0.00 O ATOM 145 CB ARG A 11 53.083 -4.991 29.606 1.00 0.00 C ATOM 146 CG ARG A 11 52.954 -6.340 30.328 1.00 0.00 C ATOM 147 CD ARG A 11 52.877 -7.511 29.340 1.00 0.00 C ATOM 148 NE ARG A 11 52.713 -8.780 30.070 1.00 0.00 N ATOM 149 CZ ARG A 11 53.126 -9.984 29.729 1.00 0.00 C ATOM 150 NH1 ARG A 11 53.738 -10.251 28.613 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 52.923 -10.960 30.556 1.00 0.00 N ATOM 0 H ARG A 11 52.963 -2.676 28.838 1.00 0.00 H new ATOM 0 HA ARG A 11 52.379 -3.943 31.365 1.00 0.00 H new ATOM 0 HB2 ARG A 11 52.241 -4.863 28.926 1.00 0.00 H new ATOM 0 HB3 ARG A 11 53.987 -4.992 28.997 1.00 0.00 H new ATOM 0 HG2 ARG A 11 53.807 -6.480 30.991 1.00 0.00 H new ATOM 0 HG3 ARG A 11 52.062 -6.333 30.954 1.00 0.00 H new ATOM 0 HD2 ARG A 11 52.041 -7.365 28.656 1.00 0.00 H new ATOM 0 HD3 ARG A 11 53.782 -7.546 28.734 1.00 0.00 H new ATOM 0 HE ARG A 11 52.213 -8.719 30.957 1.00 0.00 H new ATOM 0 HH11 ARG A 11 53.924 -9.505 27.942 1.00 0.00 H new ATOM 0 HH12 ARG A 11 54.033 -11.206 28.409 1.00 0.00 H new ATOM 0 HH21 ARG A 11 52.454 -10.786 31.445 1.00 0.00 H new ATOM 0 HH22 ARG A 11 53.232 -11.903 30.318 1.00 0.00 H new ATOM 165 N CYS A 12 55.390 -2.882 30.892 1.00 0.00 N ATOM 166 CA CYS A 12 56.749 -2.787 31.445 1.00 0.00 C ATOM 167 C CYS A 12 57.099 -1.392 31.999 1.00 0.00 C ATOM 168 O CYS A 12 56.447 -0.387 31.717 1.00 0.00 O ATOM 169 CB CYS A 12 57.752 -3.224 30.372 1.00 0.00 C ATOM 170 SG CYS A 12 57.489 -4.907 29.746 1.00 0.00 S ATOM 0 H CYS A 12 55.221 -2.236 30.121 1.00 0.00 H new ATOM 0 HA CYS A 12 56.800 -3.454 32.306 1.00 0.00 H new ATOM 0 HB2 CYS A 12 57.700 -2.526 29.537 1.00 0.00 H new ATOM 0 HB3 CYS A 12 58.759 -3.155 30.783 1.00 0.00 H new ATOM 0 HG CYS A 12 58.385 -5.179 28.844 1.00 0.00 H new