USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 63 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 14 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 2.256 -0.138 -3.250 1.00 0.00 N ATOM 11 CA PHE A 12 3.686 -0.315 -3.010 1.00 0.00 C ATOM 12 C PHE A 12 4.386 1.027 -2.881 1.00 0.00 C ATOM 13 O PHE A 12 3.749 2.078 -2.944 1.00 0.00 O ATOM 14 CB PHE A 12 4.347 -1.154 -4.117 1.00 0.00 C ATOM 15 CG PHE A 12 3.938 -2.608 -4.112 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.808 -3.040 -4.793 1.00 0.00 C ATOM 17 CD2 PHE A 12 4.693 -3.541 -3.422 1.00 0.00 C ATOM 18 CE1 PHE A 12 2.448 -4.371 -4.784 1.00 0.00 C ATOM 19 CE2 PHE A 12 4.335 -4.872 -3.411 1.00 0.00 C ATOM 20 CZ PHE A 12 3.212 -5.288 -4.091 1.00 0.00 C ATOM 0 HA PHE A 12 3.790 -0.856 -2.069 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.098 -0.720 -5.085 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.430 -1.091 -4.009 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.205 -2.327 -5.335 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.574 -3.222 -2.885 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.568 -4.696 -5.319 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.935 -5.588 -2.869 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.930 -6.330 -4.082 1.00 0.00 H new ATOM 30 N ARG A 13 5.686 0.988 -2.677 1.00 0.00 N ATOM 31 CA ARG A 13 6.476 2.210 -2.573 1.00 0.00 C ATOM 32 C ARG A 13 7.203 2.467 -3.880 1.00 0.00 C ATOM 33 O ARG A 13 7.567 1.526 -4.590 1.00 0.00 O ATOM 34 CB ARG A 13 7.489 2.154 -1.407 1.00 0.00 C ATOM 35 CG ARG A 13 6.886 2.342 -0.015 1.00 0.00 C ATOM 36 CD ARG A 13 5.992 1.186 0.396 1.00 0.00 C ATOM 37 NE ARG A 13 5.511 1.344 1.766 1.00 0.00 N ATOM 38 CZ ARG A 13 4.339 0.897 2.214 1.00 0.00 C ATOM 39 NH1 ARG A 13 3.524 0.215 1.411 1.00 0.00 N ATOM 40 NH2 ARG A 13 3.990 1.120 3.472 1.00 0.00 N ATOM 0 H ARG A 13 6.224 0.127 -2.579 1.00 0.00 H new ATOM 0 HA ARG A 13 5.787 3.029 -2.366 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.001 1.192 -1.437 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.245 2.923 -1.566 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.690 2.451 0.713 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.310 3.267 0.005 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.143 1.122 -0.284 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.543 0.249 0.308 1.00 0.00 H new ATOM 0 HE ARG A 13 6.116 1.832 2.427 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.796 0.032 0.445 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.628 -0.124 1.762 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.618 1.632 4.092 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.094 0.780 3.821 1.00 0.00 H new ATOM 54 N SER A 14 7.409 3.731 -4.199 1.00 0.00 N ATOM 55 CA SER A 14 8.078 4.106 -5.430 1.00 0.00 C ATOM 56 C SER A 14 9.596 3.936 -5.289 1.00 0.00 C ATOM 57 O SER A 14 10.141 4.064 -4.186 1.00 0.00 O ATOM 58 CB SER A 14 7.733 5.550 -5.784 1.00 0.00 C ATOM 59 OG SER A 14 6.323 5.759 -5.756 1.00 0.00 O ATOM 0 H SER A 14 7.121 4.519 -3.619 1.00 0.00 H new ATOM 0 HA SER A 14 7.736 3.453 -6.233 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.219 6.227 -5.081 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.120 5.788 -6.775 1.00 0.00 H new ATOM 0 HG SER A 14 6.126 6.691 -5.984 1.00 0.00 H new ATOM 65 N PRO A 15 10.303 3.624 -6.392 1.00 0.00 N ATOM 66 CA PRO A 15 9.692 3.428 -7.708 1.00 0.00 C ATOM 67 C PRO A 15 9.047 2.037 -7.845 1.00 0.00 C ATOM 68 O PRO A 15 9.725 1.011 -7.726 1.00 0.00 O ATOM 69 CB PRO A 15 10.881 3.567 -8.662 1.00 0.00 C ATOM 70 CG PRO A 15 12.058 3.111 -7.870 1.00 0.00 C ATOM 71 CD PRO A 15 11.766 3.452 -6.431 1.00 0.00 C ATOM 0 HA PRO A 15 8.885 4.135 -7.902 1.00 0.00 H new ATOM 0 HB2 PRO A 15 10.745 2.958 -9.555 1.00 0.00 H new ATOM 0 HB3 PRO A 15 11.003 4.598 -8.995 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.214 2.039 -7.990 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.968 3.606 -8.209 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.092 2.658 -5.759 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.283 4.361 -6.124 1.00 0.00 H new ATOM 79 N CYS A 16 7.753 2.009 -8.091 1.00 0.00 N ATOM 80 CA CYS A 16 7.025 0.763 -8.218 1.00 0.00 C ATOM 81 C CYS A 16 6.500 0.578 -9.665 1.00 0.00 C ATOM 82 O CYS A 16 5.717 1.403 -10.146 1.00 0.00 O ATOM 83 CB CYS A 16 5.860 0.758 -7.223 1.00 0.00 C ATOM 84 SG CYS A 16 5.070 2.394 -7.000 1.00 0.00 S ATOM 0 H CYS A 16 7.179 2.844 -8.208 1.00 0.00 H new ATOM 0 HA CYS A 16 7.696 -0.067 -7.997 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.108 0.045 -7.562 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.221 0.405 -6.257 1.00 0.00 H new ATOM 89 N ALA A 17 6.936 -0.492 -10.362 1.00 0.00 N ATOM 90 CA ALA A 17 6.508 -0.743 -11.722 1.00 0.00 C ATOM 91 C ALA A 17 6.068 -2.198 -11.884 1.00 0.00 C ATOM 92 O ALA A 17 6.547 -3.075 -11.167 1.00 0.00 O ATOM 93 CB ALA A 17 7.635 -0.421 -12.693 1.00 0.00 C ATOM 0 H ALA A 17 7.584 -1.187 -9.991 1.00 0.00 H new ATOM 0 HA ALA A 17 5.657 -0.099 -11.944 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.302 -0.613 -13.713 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.912 0.628 -12.593 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.499 -1.047 -12.469 1.00 0.00 H new ATOM 99 N PRO A 18 5.141 -2.470 -12.816 1.00 0.00 N ATOM 100 CA PRO A 18 4.508 -1.431 -13.623 1.00 0.00 C ATOM 101 C PRO A 18 3.430 -0.667 -12.850 1.00 0.00 C ATOM 102 O PRO A 18 3.219 0.526 -13.078 1.00 0.00 O ATOM 103 CB PRO A 18 3.897 -2.200 -14.790 1.00 0.00 C ATOM 104 CG PRO A 18 3.669 -3.581 -14.273 1.00 0.00 C ATOM 105 CD PRO A 18 4.693 -3.823 -13.195 1.00 0.00 C ATOM 0 HA PRO A 18 5.222 -0.669 -13.934 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.963 -1.743 -15.117 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.566 -2.207 -15.650 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.659 -3.682 -13.875 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.771 -4.314 -15.073 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.261 -4.352 -12.346 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.521 -4.430 -13.561 1.00 0.00 H new ATOM 113 N PHE A 19 2.755 -1.351 -11.939 1.00 0.00 N ATOM 114 CA PHE A 19 1.736 -0.717 -11.116 1.00 0.00 C ATOM 115 C PHE A 19 2.255 -0.568 -9.701 1.00 0.00 C ATOM 116 O PHE A 19 3.386 -0.958 -9.407 1.00 0.00 O ATOM 117 CB PHE A 19 0.417 -1.516 -11.127 1.00 0.00 C ATOM 118 CG PHE A 19 0.019 -2.036 -12.484 1.00 0.00 C ATOM 119 CD1 PHE A 19 -0.427 -3.338 -12.634 1.00 0.00 C ATOM 120 CD2 PHE A 19 0.107 -1.230 -13.609 1.00 0.00 C ATOM 121 CE1 PHE A 19 -0.778 -3.825 -13.876 1.00 0.00 C ATOM 122 CE2 PHE A 19 -0.245 -1.713 -14.852 1.00 0.00 C ATOM 123 CZ PHE A 19 -0.686 -3.013 -14.986 1.00 0.00 C ATOM 0 H PHE A 19 2.894 -2.344 -11.751 1.00 0.00 H new ATOM 0 HA PHE A 19 1.520 0.267 -11.532 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.510 -2.358 -10.441 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.382 -0.881 -10.745 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.501 -3.980 -11.769 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.455 -0.212 -13.511 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.125 -4.843 -13.979 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.175 -1.074 -15.720 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.959 -3.394 -15.959 1.00 0.00 H new ATOM 133 N CYS A 20 1.456 -0.010 -8.829 1.00 0.00 N ATOM 134 CA CYS A 20 1.875 0.186 -7.473 1.00 0.00 C ATOM 135 C CYS A 20 0.811 -0.326 -6.513 1.00 0.00 C ATOM 136 O CYS A 20 0.218 0.440 -5.758 1.00 0.00 O ATOM 137 CB CYS A 20 2.149 1.665 -7.234 1.00 0.00 C ATOM 138 SG CYS A 20 3.381 1.997 -5.946 1.00 0.00 S ATOM 0 H CYS A 20 0.512 0.315 -9.037 1.00 0.00 H new ATOM 0 HA CYS A 20 2.792 -0.376 -7.294 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.486 2.116 -8.168 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.215 2.156 -6.962 1.00 0.00 H new