USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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 1 GLY N :NH3+ 133:sc= 0.0371 (180deg=0) USER MOD Single : A 4 SER OG : rot -41:sc= 0.405 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.144 -15.824 4.282 1.00 0.00 N ATOM 2 CA GLY A 1 -16.685 -15.793 4.119 1.00 0.00 C ATOM 3 C GLY A 1 -16.286 -14.565 3.332 1.00 0.00 C ATOM 4 O GLY A 1 -16.966 -14.228 2.372 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.499 -16.775 4.053 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.388 -15.591 5.266 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.580 -15.129 3.643 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.200 -15.784 5.095 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.348 -16.692 3.604 1.00 0.00 H new ATOM 10 N CYS A 2 -15.181 -13.914 3.691 1.00 0.00 N ATOM 11 CA CYS A 2 -14.749 -12.615 3.171 1.00 0.00 C ATOM 12 C CYS A 2 -14.835 -12.489 1.641 1.00 0.00 C ATOM 13 O CYS A 2 -15.182 -11.434 1.115 1.00 0.00 O ATOM 14 CB CYS A 2 -13.312 -12.380 3.652 1.00 0.00 C ATOM 15 SG CYS A 2 -13.028 -10.855 4.575 1.00 0.00 S ATOM 0 H CYS A 2 -14.533 -14.293 4.382 1.00 0.00 H new ATOM 0 HA CYS A 2 -15.432 -11.855 3.551 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -13.017 -13.221 4.279 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.654 -12.384 2.783 1.00 0.00 H new ATOM 20 N CYS A 3 -14.542 -13.561 0.900 1.00 0.00 N ATOM 21 CA CYS A 3 -14.584 -13.543 -0.555 1.00 0.00 C ATOM 22 C CYS A 3 -15.980 -13.351 -1.174 1.00 0.00 C ATOM 23 O CYS A 3 -16.058 -13.269 -2.399 1.00 0.00 O ATOM 24 CB CYS A 3 -13.842 -14.749 -1.131 1.00 0.00 C ATOM 25 SG CYS A 3 -12.931 -14.352 -2.648 1.00 0.00 S ATOM 0 H CYS A 3 -14.270 -14.461 1.296 1.00 0.00 H new ATOM 0 HA CYS A 3 -14.057 -12.636 -0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -13.147 -15.133 -0.385 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -14.557 -15.545 -1.339 1.00 0.00 H new ATOM 30 N SER A 4 -17.069 -13.289 -0.399 1.00 0.00 N ATOM 31 CA SER A 4 -18.396 -12.990 -0.932 1.00 0.00 C ATOM 32 C SER A 4 -18.818 -11.518 -0.821 1.00 0.00 C ATOM 33 O SER A 4 -19.794 -11.141 -1.475 1.00 0.00 O ATOM 34 CB SER A 4 -19.444 -13.968 -0.402 1.00 0.00 C ATOM 35 OG SER A 4 -19.343 -14.229 0.983 1.00 0.00 O ATOM 0 H SER A 4 -17.052 -13.444 0.609 1.00 0.00 H new ATOM 0 HA SER A 4 -18.324 -13.147 -2.008 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.436 -13.570 -0.614 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.355 -14.909 -0.945 1.00 0.00 H new ATOM 0 HG SER A 4 -18.399 -14.319 1.231 1.00 0.00 H new ATOM 41 N ASP A 5 -18.137 -10.655 -0.059 1.00 0.00 N ATOM 42 CA ASP A 5 -18.526 -9.269 0.120 1.00 0.00 C ATOM 43 C ASP A 5 -17.510 -8.325 -0.521 1.00 0.00 C ATOM 44 O ASP A 5 -16.306 -8.539 -0.405 1.00 0.00 O ATOM 45 CB ASP A 5 -18.667 -8.955 1.602 1.00 0.00 C ATOM 46 CG ASP A 5 -17.400 -9.144 2.425 1.00 0.00 C ATOM 47 OD1 ASP A 5 -16.603 -8.188 2.547 1.00 0.00 O ATOM 48 OD2 ASP A 5 -17.292 -10.226 3.049 1.00 0.00 O ATOM 0 H ASP A 5 -17.292 -10.911 0.452 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.487 -9.119 -0.373 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -19.001 -7.923 1.709 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -19.450 -9.588 2.019 1.00 0.00 H new ATOM 53 N PRO A 6 -17.952 -7.241 -1.176 1.00 0.00 N ATOM 54 CA PRO A 6 -17.074 -6.360 -1.937 1.00 0.00 C ATOM 55 C PRO A 6 -16.154 -5.523 -1.045 1.00 0.00 C ATOM 56 O PRO A 6 -15.228 -4.885 -1.552 1.00 0.00 O ATOM 57 CB PRO A 6 -18.015 -5.485 -2.768 1.00 0.00 C ATOM 58 CG PRO A 6 -19.270 -5.406 -1.905 1.00 0.00 C ATOM 59 CD PRO A 6 -19.328 -6.788 -1.264 1.00 0.00 C ATOM 0 HA PRO A 6 -16.389 -6.932 -2.562 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.590 -4.498 -2.952 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -18.223 -5.929 -3.742 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.197 -4.616 -1.157 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.159 -5.199 -2.502 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.789 -6.742 -0.277 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -19.927 -7.473 -1.864 1.00 0.00 H new ATOM 67 N LEU A 7 -16.363 -5.547 0.274 1.00 0.00 N ATOM 68 CA LEU A 7 -15.488 -4.886 1.231 1.00 0.00 C ATOM 69 C LEU A 7 -14.182 -5.672 1.375 1.00 0.00 C ATOM 70 O LEU A 7 -13.195 -5.108 1.844 1.00 0.00 O ATOM 71 CB LEU A 7 -16.150 -4.775 2.619 1.00 0.00 C ATOM 72 CG LEU A 7 -17.612 -4.293 2.661 1.00 0.00 C ATOM 73 CD1 LEU A 7 -18.107 -4.272 4.110 1.00 0.00 C ATOM 74 CD2 LEU A 7 -17.780 -2.902 2.045 1.00 0.00 C ATOM 0 H LEU A 7 -17.151 -6.030 0.705 1.00 0.00 H new ATOM 0 HA LEU A 7 -15.289 -3.883 0.854 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -16.102 -5.754 3.096 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -15.552 -4.095 3.226 1.00 0.00 H new ATOM 0 HG LEU A 7 -18.204 -4.991 2.069 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -19.142 -3.930 4.136 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -18.046 -5.276 4.530 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -17.486 -3.595 4.697 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -18.827 -2.605 2.097 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -17.171 -2.184 2.595 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -17.461 -2.925 1.003 1.00 0.00 H new ATOM 86 N CYS A 8 -14.153 -6.954 0.984 1.00 0.00 N ATOM 87 CA CYS A 8 -13.044 -7.860 1.270 1.00 0.00 C ATOM 88 C CYS A 8 -12.615 -8.710 0.078 1.00 0.00 C ATOM 89 O CYS A 8 -11.442 -9.051 -0.083 1.00 0.00 O ATOM 90 CB CYS A 8 -13.454 -8.728 2.458 1.00 0.00 C ATOM 91 SG CYS A 8 -12.113 -9.668 3.206 1.00 0.00 S ATOM 0 H CYS A 8 -14.909 -7.390 0.456 1.00 0.00 H new ATOM 0 HA CYS A 8 -12.162 -7.264 1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -13.900 -8.089 3.220 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -14.228 -9.423 2.132 1.00 0.00 H new ATOM 96 N ALA A 9 -13.568 -9.009 -0.789 1.00 0.00 N ATOM 97 CA ALA A 9 -13.483 -10.053 -1.798 1.00 0.00 C ATOM 98 C ALA A 9 -12.485 -9.792 -2.920 1.00 0.00 C ATOM 99 O ALA A 9 -12.183 -10.728 -3.660 1.00 0.00 O ATOM 100 CB ALA A 9 -14.864 -10.296 -2.408 1.00 0.00 C ATOM 0 H ALA A 9 -14.458 -8.511 -0.810 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.114 -10.931 -1.267 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -14.795 -11.079 -3.163 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.558 -10.606 -1.626 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.225 -9.377 -2.870 1.00 0.00 H new ATOM 106 N TRP A 10 -11.954 -8.575 -3.042 1.00 0.00 N ATOM 107 CA TRP A 10 -11.136 -8.107 -4.156 1.00 0.00 C ATOM 108 C TRP A 10 -9.854 -8.920 -4.409 1.00 0.00 C ATOM 109 O TRP A 10 -9.203 -8.728 -5.434 1.00 0.00 O ATOM 110 CB TRP A 10 -10.826 -6.629 -3.906 1.00 0.00 C ATOM 111 CG TRP A 10 -9.651 -6.348 -3.023 1.00 0.00 C ATOM 112 CD1 TRP A 10 -9.553 -6.642 -1.707 1.00 0.00 C ATOM 113 CD2 TRP A 10 -8.378 -5.739 -3.393 1.00 0.00 C ATOM 114 NE1 TRP A 10 -8.304 -6.283 -1.249 1.00 0.00 N ATOM 115 CE2 TRP A 10 -7.540 -5.718 -2.243 1.00 0.00 C ATOM 116 CE3 TRP A 10 -7.841 -5.205 -4.583 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -6.239 -5.202 -2.271 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -6.544 -4.662 -4.621 1.00 0.00 C ATOM 119 CH2 TRP A 10 -5.744 -4.652 -3.466 1.00 0.00 C ATOM 0 H TRP A 10 -12.091 -7.856 -2.331 1.00 0.00 H new ATOM 0 HA TRP A 10 -11.708 -8.247 -5.073 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.657 -6.145 -4.868 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.707 -6.162 -3.465 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.333 -7.089 -1.108 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -7.985 -6.420 -0.290 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.438 -5.213 -5.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.623 -5.226 -1.384 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.161 -4.250 -5.543 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.753 -4.224 -3.496 1.00 0.00 H new ATOM 130 N ARG A 11 -9.504 -9.835 -3.502 1.00 0.00 N ATOM 131 CA ARG A 11 -8.408 -10.803 -3.579 1.00 0.00 C ATOM 132 C ARG A 11 -8.643 -11.897 -2.530 1.00 0.00 C ATOM 133 O ARG A 11 -7.681 -12.474 -2.019 1.00 0.00 O ATOM 134 CB ARG A 11 -7.051 -10.085 -3.384 1.00 0.00 C ATOM 135 CG ARG A 11 -6.903 -9.359 -2.032 1.00 0.00 C ATOM 136 CD ARG A 11 -5.802 -9.935 -1.131 1.00 0.00 C ATOM 137 NE ARG A 11 -6.078 -9.608 0.274 1.00 0.00 N ATOM 138 CZ ARG A 11 -5.570 -10.196 1.359 1.00 0.00 C ATOM 139 NH1 ARG A 11 -4.446 -10.903 1.306 1.00 0.00 N ATOM 140 NH2 ARG A 11 -6.227 -10.073 2.503 1.00 0.00 N ATOM 0 H ARG A 11 -10.020 -9.925 -2.627 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.380 -11.272 -4.562 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.249 -10.817 -3.479 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.918 -9.361 -4.188 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.692 -8.306 -2.218 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.854 -9.405 -1.501 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.747 -11.016 -1.257 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.833 -9.530 -1.423 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.733 -8.844 0.439 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.950 -11.006 0.421 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.079 -11.342 2.150 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.096 -9.540 2.537 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.864 -10.511 3.349 1.00 0.00 H new ATOM 154 N CYS A 12 -9.910 -12.189 -2.213 1.00 0.00 N ATOM 155 CA CYS A 12 -10.460 -12.832 -1.019 1.00 0.00 C ATOM 156 C CYS A 12 -9.902 -12.269 0.291 1.00 0.00 C ATOM 157 O CYS A 12 -10.658 -11.811 1.134 1.00 0.00 O ATOM 158 CB CYS A 12 -10.295 -14.358 -1.066 1.00 0.00 C ATOM 159 SG CYS A 12 -11.120 -15.261 -2.414 1.00 0.00 S ATOM 0 H CYS A 12 -10.658 -11.952 -2.864 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.524 -12.598 -1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.229 -14.578 -1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -10.657 -14.763 -0.121 1.00 0.00 H new HETATM 164 N NH2 A 13 -8.601 -12.258 0.506 1.00 0.00 N TER 167 NH2 A 13