USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 hydrogens (2 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 14 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 1.133 2.305 -1.289 1.00 0.00 N ATOM 2 CA GLY A 11 2.127 2.219 -2.376 1.00 0.00 C ATOM 3 C GLY A 11 1.485 1.852 -3.690 1.00 0.00 C ATOM 4 O GLY A 11 0.259 1.773 -3.784 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.640 3.175 -2.476 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.883 1.477 -2.120 1.00 0.00 H new ATOM 10 N PHE A 12 2.298 1.616 -4.700 1.00 0.00 N ATOM 11 CA PHE A 12 1.804 1.281 -6.024 1.00 0.00 C ATOM 12 C PHE A 12 2.599 0.142 -6.610 1.00 0.00 C ATOM 13 O PHE A 12 3.818 0.223 -6.739 1.00 0.00 O ATOM 14 CB PHE A 12 1.836 2.503 -6.955 1.00 0.00 C ATOM 15 CG PHE A 12 0.609 3.366 -6.854 1.00 0.00 C ATOM 16 CD1 PHE A 12 0.429 4.223 -5.781 1.00 0.00 C ATOM 17 CD2 PHE A 12 -0.375 3.302 -7.825 1.00 0.00 C ATOM 18 CE1 PHE A 12 -0.711 4.995 -5.677 1.00 0.00 C ATOM 19 CE2 PHE A 12 -1.515 4.075 -7.728 1.00 0.00 C ATOM 20 CZ PHE A 12 -1.683 4.920 -6.651 1.00 0.00 C ATOM 0 H PHE A 12 3.315 1.650 -4.629 1.00 0.00 H new ATOM 0 HA PHE A 12 0.765 0.965 -5.927 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.714 3.105 -6.721 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.948 2.163 -7.985 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.189 4.288 -5.017 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.250 2.640 -8.669 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.841 5.657 -4.833 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.274 4.018 -8.494 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.576 5.523 -6.571 1.00 0.00 H new ATOM 30 N ARG A 13 1.903 -0.914 -6.964 1.00 0.00 N ATOM 31 CA ARG A 13 2.527 -2.120 -7.496 1.00 0.00 C ATOM 32 C ARG A 13 1.578 -2.746 -8.521 1.00 0.00 C ATOM 33 O ARG A 13 0.442 -2.296 -8.654 1.00 0.00 O ATOM 34 CB ARG A 13 2.850 -3.143 -6.358 1.00 0.00 C ATOM 35 CG ARG A 13 3.898 -2.667 -5.301 1.00 0.00 C ATOM 36 CD ARG A 13 3.821 -3.461 -3.988 1.00 0.00 C ATOM 37 NE ARG A 13 4.183 -4.883 -4.141 1.00 0.00 N ATOM 38 CZ ARG A 13 3.561 -5.891 -3.517 1.00 0.00 C ATOM 39 NH1 ARG A 13 2.530 -5.650 -2.712 1.00 0.00 N ATOM 40 NH2 ARG A 13 3.979 -7.140 -3.694 1.00 0.00 N ATOM 0 H ARG A 13 0.887 -0.968 -6.894 1.00 0.00 H new ATOM 0 HA ARG A 13 3.472 -1.855 -7.971 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.923 -3.388 -5.840 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.213 -4.064 -6.814 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.900 -2.763 -5.720 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.740 -1.609 -5.091 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.484 -3.002 -3.255 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.809 -3.392 -3.589 1.00 0.00 H new ATOM 0 HE ARG A 13 4.958 -5.113 -4.763 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.209 -4.693 -2.567 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.060 -6.422 -2.240 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.773 -7.330 -4.305 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.506 -7.908 -3.219 1.00 0.00 H new ATOM 54 N SER A 14 2.020 -3.769 -9.243 1.00 0.00 N ATOM 55 CA SER A 14 1.179 -4.366 -10.253 1.00 0.00 C ATOM 56 C SER A 14 0.523 -5.642 -9.726 1.00 0.00 C ATOM 57 O SER A 14 1.154 -6.424 -9.014 1.00 0.00 O ATOM 58 CB SER A 14 1.997 -4.674 -11.506 1.00 0.00 C ATOM 59 OG SER A 14 2.750 -3.538 -11.915 1.00 0.00 O ATOM 0 H SER A 14 2.943 -4.192 -9.145 1.00 0.00 H new ATOM 0 HA SER A 14 0.393 -3.655 -10.509 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.669 -5.509 -11.310 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.332 -4.983 -12.312 1.00 0.00 H new ATOM 0 HG SER A 14 3.267 -3.760 -12.718 1.00 0.00 H new ATOM 65 N PRO A 15 -0.761 -5.861 -10.046 1.00 0.00 N ATOM 66 CA PRO A 15 -1.565 -4.927 -10.825 1.00 0.00 C ATOM 67 C PRO A 15 -2.395 -3.982 -9.942 1.00 0.00 C ATOM 68 O PRO A 15 -2.921 -2.974 -10.418 1.00 0.00 O ATOM 69 CB PRO A 15 -2.485 -5.867 -11.597 1.00 0.00 C ATOM 70 CG PRO A 15 -2.686 -7.049 -10.689 1.00 0.00 C ATOM 71 CD PRO A 15 -1.519 -7.077 -9.718 1.00 0.00 C ATOM 0 HA PRO A 15 -0.957 -4.267 -11.444 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.434 -5.385 -11.833 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.037 -6.168 -12.544 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.631 -6.964 -10.152 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.729 -7.973 -11.265 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.860 -7.069 -8.683 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.913 -7.973 -9.847 1.00 0.00 H new ATOM 79 N CYS A 16 -2.480 -4.301 -8.657 1.00 0.00 N ATOM 80 CA CYS A 16 -3.316 -3.524 -7.724 1.00 0.00 C ATOM 81 C CYS A 16 -2.448 -2.893 -6.635 1.00 0.00 C ATOM 82 O CYS A 16 -1.624 -3.582 -6.030 1.00 0.00 O ATOM 83 CB CYS A 16 -4.398 -4.433 -7.056 1.00 0.00 C ATOM 84 SG CYS A 16 -4.918 -5.883 -8.066 1.00 0.00 S ATOM 0 H CYS A 16 -1.987 -5.085 -8.230 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.814 -2.740 -8.295 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.012 -4.792 -6.102 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.277 -3.827 -6.837 1.00 0.00 H new ATOM 89 N PRO A 17 -2.590 -1.570 -6.362 1.00 0.00 N ATOM 90 CA PRO A 17 -3.500 -0.655 -7.088 1.00 0.00 C ATOM 91 C PRO A 17 -2.803 0.006 -8.305 1.00 0.00 C ATOM 92 O PRO A 17 -1.619 -0.236 -8.546 1.00 0.00 O ATOM 93 CB PRO A 17 -3.782 0.395 -6.008 1.00 0.00 C ATOM 94 CG PRO A 17 -2.494 0.513 -5.280 1.00 0.00 C ATOM 95 CD PRO A 17 -1.887 -0.868 -5.267 1.00 0.00 C ATOM 0 HA PRO A 17 -4.381 -1.149 -7.498 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.082 1.347 -6.445 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.588 0.080 -5.345 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.832 1.224 -5.774 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.653 0.877 -4.265 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -0.811 -0.834 -5.439 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.041 -1.364 -4.309 1.00 0.00 H new ATOM 103 N PRO A 18 -3.520 0.863 -9.089 1.00 0.00 N ATOM 104 CA PRO A 18 -4.931 1.187 -8.880 1.00 0.00 C ATOM 105 C PRO A 18 -5.861 0.307 -9.712 1.00 0.00 C ATOM 106 O PRO A 18 -7.086 0.403 -9.609 1.00 0.00 O ATOM 107 CB PRO A 18 -4.999 2.634 -9.353 1.00 0.00 C ATOM 108 CG PRO A 18 -3.989 2.723 -10.459 1.00 0.00 C ATOM 109 CD PRO A 18 -2.971 1.618 -10.228 1.00 0.00 C ATOM 0 HA PRO A 18 -5.252 1.030 -7.850 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.998 2.888 -9.708 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.763 3.326 -8.545 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.470 2.606 -11.430 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.504 3.699 -10.459 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.860 0.987 -11.109 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.985 2.024 -10.000 1.00 0.00 H new ATOM 117 N PHE A 19 -5.277 -0.546 -10.527 1.00 0.00 N ATOM 118 CA PHE A 19 -6.042 -1.470 -11.332 1.00 0.00 C ATOM 119 C PHE A 19 -6.193 -2.751 -10.547 1.00 0.00 C ATOM 120 O PHE A 19 -5.602 -2.874 -9.476 1.00 0.00 O ATOM 121 CB PHE A 19 -5.320 -1.754 -12.654 1.00 0.00 C ATOM 122 CG PHE A 19 -4.814 -0.523 -13.349 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.453 -0.284 -13.452 1.00 0.00 C ATOM 124 CD2 PHE A 19 -5.693 0.396 -13.892 1.00 0.00 C ATOM 125 CE1 PHE A 19 -2.980 0.847 -14.086 1.00 0.00 C ATOM 126 CE2 PHE A 19 -5.226 1.528 -14.528 1.00 0.00 C ATOM 127 CZ PHE A 19 -3.869 1.755 -14.624 1.00 0.00 C ATOM 0 H PHE A 19 -4.267 -0.617 -10.649 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.018 -1.043 -11.565 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.480 -2.422 -12.462 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.000 -2.282 -13.322 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.754 -0.991 -13.031 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.757 0.226 -13.817 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.917 1.021 -14.161 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.923 2.236 -14.951 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.503 2.642 -15.119 1.00 0.00 H new ATOM 137 N CYS A 20 -6.996 -3.684 -11.037 1.00 0.00 N ATOM 138 CA CYS A 20 -7.136 -4.971 -10.371 1.00 0.00 C ATOM 139 C CYS A 20 -8.117 -5.859 -11.129 1.00 0.00 C ATOM 140 O CYS A 20 -9.316 -5.859 -10.851 1.00 0.00 O ATOM 141 CB CYS A 20 -7.604 -4.786 -8.918 1.00 0.00 C ATOM 142 SG CYS A 20 -6.934 -6.031 -7.773 1.00 0.00 S ATOM 0 H CYS A 20 -7.555 -3.577 -11.884 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.159 -5.455 -10.360 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.311 -3.794 -8.574 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.693 -4.826 -8.888 1.00 0.00 H new HETATM 147 N NH2 A 21 -7.612 -6.603 -12.095 1.00 0.00 N TER 150 NH2 A 21