USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 70 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= 0.0608 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 -2.002 1.744 -2.780 1.00 0.00 N ATOM 2 CA GLY A 11 -0.727 2.214 -3.354 1.00 0.00 C ATOM 3 C GLY A 11 0.461 1.578 -2.672 1.00 0.00 C ATOM 4 O GLY A 11 0.358 1.137 -1.525 1.00 0.00 O ATOM 0 HA2 GLY A 11 -0.701 1.984 -4.419 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.663 3.298 -3.260 1.00 0.00 H new ATOM 10 N PHE A 12 1.583 1.514 -3.365 1.00 0.00 N ATOM 11 CA PHE A 12 2.787 0.921 -2.797 1.00 0.00 C ATOM 12 C PHE A 12 3.920 1.963 -2.760 1.00 0.00 C ATOM 13 O PHE A 12 3.745 3.097 -3.219 1.00 0.00 O ATOM 14 CB PHE A 12 3.187 -0.337 -3.619 1.00 0.00 C ATOM 15 CG PHE A 12 4.175 -1.271 -2.946 1.00 0.00 C ATOM 16 CD1 PHE A 12 3.765 -2.162 -1.952 1.00 0.00 C ATOM 17 CD2 PHE A 12 5.510 -1.270 -3.320 1.00 0.00 C ATOM 18 CE1 PHE A 12 4.671 -3.016 -1.356 1.00 0.00 C ATOM 19 CE2 PHE A 12 6.415 -2.124 -2.723 1.00 0.00 C ATOM 20 CZ PHE A 12 5.996 -2.996 -1.741 1.00 0.00 C ATOM 0 H PHE A 12 1.689 1.863 -4.318 1.00 0.00 H new ATOM 0 HA PHE A 12 2.596 0.606 -1.771 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.283 -0.900 -3.852 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.612 -0.009 -4.568 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.729 -2.183 -1.647 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.847 -0.591 -4.090 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.343 -3.700 -0.588 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.452 -2.109 -3.025 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.705 -3.663 -1.273 1.00 0.00 H new ATOM 30 N ARG A 13 5.053 1.593 -2.191 1.00 0.00 N ATOM 31 CA ARG A 13 6.199 2.485 -2.109 1.00 0.00 C ATOM 32 C ARG A 13 6.960 2.527 -3.434 1.00 0.00 C ATOM 33 O ARG A 13 7.236 1.489 -4.045 1.00 0.00 O ATOM 34 CB ARG A 13 7.137 2.086 -0.952 1.00 0.00 C ATOM 35 CG ARG A 13 7.557 0.618 -0.956 1.00 0.00 C ATOM 36 CD ARG A 13 8.501 0.288 0.194 1.00 0.00 C ATOM 37 NE ARG A 13 9.878 0.730 -0.060 1.00 0.00 N ATOM 38 CZ ARG A 13 10.886 0.605 0.814 1.00 0.00 C ATOM 39 NH1 ARG A 13 10.666 0.102 2.026 1.00 0.00 N ATOM 40 NH2 ARG A 13 12.108 0.994 0.473 1.00 0.00 N ATOM 0 H ARG A 13 5.206 0.674 -1.776 1.00 0.00 H new ATOM 0 HA ARG A 13 5.821 3.487 -1.904 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.032 2.707 -0.996 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.642 2.307 -0.007 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.670 -0.012 -0.889 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.044 0.383 -1.903 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.135 0.759 1.106 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.495 -0.788 0.366 1.00 0.00 H new ATOM 0 HE ARG A 13 10.081 1.161 -0.962 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.726 -0.191 2.294 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.437 0.009 2.687 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.278 1.387 -0.453 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.877 0.900 1.137 1.00 0.00 H new ATOM 54 N SER A 14 7.284 3.726 -3.872 1.00 0.00 N ATOM 55 CA SER A 14 7.998 3.933 -5.115 1.00 0.00 C ATOM 56 C SER A 14 9.508 3.734 -4.918 1.00 0.00 C ATOM 57 O SER A 14 10.015 3.872 -3.803 1.00 0.00 O ATOM 58 CB SER A 14 7.693 5.337 -5.649 1.00 0.00 C ATOM 59 OG SER A 14 7.717 6.296 -4.600 1.00 0.00 O ATOM 0 H SER A 14 7.059 4.587 -3.374 1.00 0.00 H new ATOM 0 HA SER A 14 7.664 3.196 -5.846 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.424 5.607 -6.411 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.715 5.343 -6.130 1.00 0.00 H new ATOM 0 HG SER A 14 7.521 7.184 -4.964 1.00 0.00 H new ATOM 65 N PRO A 15 10.247 3.390 -5.992 1.00 0.00 N ATOM 66 CA PRO A 15 9.684 3.199 -7.331 1.00 0.00 C ATOM 67 C PRO A 15 8.939 1.869 -7.453 1.00 0.00 C ATOM 68 O PRO A 15 9.440 0.825 -7.027 1.00 0.00 O ATOM 69 CB PRO A 15 10.919 3.199 -8.256 1.00 0.00 C ATOM 70 CG PRO A 15 12.089 3.529 -7.378 1.00 0.00 C ATOM 71 CD PRO A 15 11.688 3.165 -5.981 1.00 0.00 C ATOM 0 HA PRO A 15 8.955 3.971 -7.576 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.050 2.228 -8.733 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.810 3.934 -9.054 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.974 2.972 -7.685 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.339 4.588 -7.447 1.00 0.00 H new ATOM 0 HD2 PRO A 15 11.934 2.130 -5.746 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.189 3.788 -5.240 1.00 0.00 H new ATOM 79 N CYS A 16 7.754 1.909 -8.024 1.00 0.00 N ATOM 80 CA CYS A 16 6.961 0.718 -8.199 1.00 0.00 C ATOM 81 C CYS A 16 6.500 0.590 -9.673 1.00 0.00 C ATOM 82 O CYS A 16 5.772 1.455 -10.178 1.00 0.00 O ATOM 83 CB CYS A 16 5.751 0.789 -7.262 1.00 0.00 C ATOM 84 SG CYS A 16 5.127 2.487 -6.989 1.00 0.00 S ATOM 0 H CYS A 16 7.319 2.762 -8.376 1.00 0.00 H new ATOM 0 HA CYS A 16 7.559 -0.161 -7.956 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.948 0.179 -7.674 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.022 0.352 -6.301 1.00 0.00 H new ATOM 89 N ALA A 17 6.943 -0.469 -10.374 1.00 0.00 N ATOM 90 CA ALA A 17 6.563 -0.690 -11.748 1.00 0.00 C ATOM 91 C ALA A 17 6.135 -2.140 -11.956 1.00 0.00 C ATOM 92 O ALA A 17 6.640 -3.039 -11.281 1.00 0.00 O ATOM 93 CB ALA A 17 7.722 -0.342 -12.668 1.00 0.00 C ATOM 0 H ALA A 17 7.568 -1.180 -9.993 1.00 0.00 H new ATOM 0 HA ALA A 17 5.717 -0.045 -11.987 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.428 -0.511 -13.704 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.991 0.706 -12.534 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.579 -0.971 -12.427 1.00 0.00 H new ATOM 99 N PRO A 18 5.186 -2.389 -12.869 1.00 0.00 N ATOM 100 CA PRO A 18 4.505 -1.333 -13.605 1.00 0.00 C ATOM 101 C PRO A 18 3.387 -0.677 -12.782 1.00 0.00 C ATOM 102 O PRO A 18 3.133 0.522 -12.910 1.00 0.00 O ATOM 103 CB PRO A 18 3.935 -2.050 -14.827 1.00 0.00 C ATOM 104 CG PRO A 18 3.767 -3.474 -14.405 1.00 0.00 C ATOM 105 CD PRO A 18 4.760 -3.736 -13.300 1.00 0.00 C ATOM 0 HA PRO A 18 5.180 -0.516 -13.862 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.983 -1.615 -15.130 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.608 -1.969 -15.680 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.750 -3.654 -14.058 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.941 -4.147 -15.245 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.306 -4.291 -12.480 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.605 -4.326 -13.655 1.00 0.00 H new ATOM 113 N PHE A 19 2.728 -1.462 -11.934 1.00 0.00 N ATOM 114 CA PHE A 19 1.674 -0.932 -11.077 1.00 0.00 C ATOM 115 C PHE A 19 2.212 -0.721 -9.677 1.00 0.00 C ATOM 116 O PHE A 19 3.307 -1.193 -9.347 1.00 0.00 O ATOM 117 CB PHE A 19 0.437 -1.851 -11.045 1.00 0.00 C ATOM 118 CG PHE A 19 0.047 -2.413 -12.386 1.00 0.00 C ATOM 119 CD1 PHE A 19 -0.254 -3.756 -12.526 1.00 0.00 C ATOM 120 CD2 PHE A 19 -0.009 -1.598 -13.508 1.00 0.00 C ATOM 121 CE1 PHE A 19 -0.601 -4.278 -13.757 1.00 0.00 C ATOM 122 CE2 PHE A 19 -0.356 -2.114 -14.739 1.00 0.00 C ATOM 123 CZ PHE A 19 -0.651 -3.456 -14.863 1.00 0.00 C ATOM 0 H PHE A 19 2.904 -2.461 -11.823 1.00 0.00 H new ATOM 0 HA PHE A 19 1.353 0.023 -11.493 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.630 -2.677 -10.360 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.406 -1.292 -10.640 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.217 -4.404 -11.663 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.222 -0.547 -13.416 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.833 -5.328 -13.853 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.397 -1.469 -15.604 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.921 -3.863 -15.826 1.00 0.00 H new ATOM 133 N CYS A 20 1.460 -0.030 -8.853 1.00 0.00 N ATOM 134 CA CYS A 20 1.908 0.277 -7.529 1.00 0.00 C ATOM 135 C CYS A 20 0.844 -0.087 -6.502 1.00 0.00 C ATOM 136 O CYS A 20 0.101 0.769 -6.031 1.00 0.00 O ATOM 137 CB CYS A 20 2.243 1.758 -7.455 1.00 0.00 C ATOM 138 SG CYS A 20 3.335 2.217 -6.086 1.00 0.00 S ATOM 0 H CYS A 20 0.533 0.328 -9.084 1.00 0.00 H new ATOM 0 HA CYS A 20 2.799 -0.309 -7.302 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.711 2.058 -8.392 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.315 2.323 -7.367 1.00 0.00 H new HETATM 143 N NH2 A 21 0.773 -1.359 -6.156 1.00 0.00 N TER 146 NH2 A 21