USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 106 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 Set 1.1: A 1 GLY N :NH3+ 177:sc= 1.23 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 155:sc= 0.465 USER MOD Set 1.3: A 5 ASN : amide:sc= 0.67 K(o=2.4,f=-6.6!) USER MOD Single : A 9 HIS : no HE2:sc= -3.19! K(o=-3.2!,f=-2.4) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.634 14.616 -13.035 1.00 0.00 N ATOM 2 CA GLY A 1 16.374 15.823 -12.552 1.00 0.00 C ATOM 3 C GLY A 1 16.601 16.957 -13.565 1.00 0.00 C ATOM 4 O GLY A 1 16.407 16.772 -14.760 1.00 0.00 O ATOM 0 H1 GLY A 1 15.592 13.907 -12.275 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.668 14.888 -13.309 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.127 14.213 -13.857 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.832 16.234 -11.700 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.347 15.498 -12.184 1.00 0.00 H new ATOM 10 N CYS A 2 17.044 18.164 -13.217 1.00 0.00 N ATOM 11 CA CYS A 2 17.260 18.675 -11.832 1.00 0.00 C ATOM 12 C CYS A 2 15.966 19.090 -11.049 1.00 0.00 C ATOM 13 O CYS A 2 15.593 18.382 -10.113 1.00 0.00 O ATOM 14 CB CYS A 2 18.371 19.733 -11.934 1.00 0.00 C ATOM 15 SG CYS A 2 19.281 19.941 -10.382 1.00 0.00 S ATOM 0 H CYS A 2 17.280 18.863 -13.921 1.00 0.00 H new ATOM 0 HA CYS A 2 17.587 17.868 -11.177 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.067 19.449 -12.723 1.00 0.00 H new ATOM 0 HB3 CYS A 2 17.933 20.688 -12.224 1.00 0.00 H new ATOM 20 N CYS A 3 15.243 20.139 -11.483 1.00 0.00 N ATOM 21 CA CYS A 3 13.872 20.523 -10.994 1.00 0.00 C ATOM 22 C CYS A 3 12.795 19.383 -10.799 1.00 0.00 C ATOM 23 O CYS A 3 11.986 19.455 -9.871 1.00 0.00 O ATOM 24 CB CYS A 3 13.438 21.551 -12.071 1.00 0.00 C ATOM 25 SG CYS A 3 11.902 22.446 -11.718 1.00 0.00 S ATOM 0 H CYS A 3 15.591 20.771 -12.204 1.00 0.00 H new ATOM 0 HA CYS A 3 13.930 20.883 -9.967 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.240 22.277 -12.200 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.325 21.030 -13.022 1.00 0.00 H new ATOM 30 N SER A 4 12.820 18.327 -11.633 1.00 0.00 N ATOM 31 CA SER A 4 11.986 17.111 -11.503 1.00 0.00 C ATOM 32 C SER A 4 12.408 16.016 -10.457 1.00 0.00 C ATOM 33 O SER A 4 11.576 15.193 -10.077 1.00 0.00 O ATOM 34 CB SER A 4 11.936 16.580 -12.956 1.00 0.00 C ATOM 35 OG SER A 4 13.209 16.259 -13.539 1.00 0.00 O ATOM 0 H SER A 4 13.440 18.292 -12.442 1.00 0.00 H new ATOM 0 HA SER A 4 11.022 17.374 -11.068 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.310 15.688 -12.977 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.447 17.327 -13.581 1.00 0.00 H new ATOM 0 HG SER A 4 13.086 15.590 -14.245 1.00 0.00 H new ATOM 41 N ASN A 5 13.648 16.019 -9.934 1.00 0.00 N ATOM 42 CA ASN A 5 13.964 15.396 -8.631 1.00 0.00 C ATOM 43 C ASN A 5 13.755 16.434 -7.481 1.00 0.00 C ATOM 44 O ASN A 5 14.339 17.517 -7.578 1.00 0.00 O ATOM 45 CB ASN A 5 15.467 15.027 -8.649 1.00 0.00 C ATOM 46 CG ASN A 5 15.811 13.698 -9.280 1.00 0.00 C ATOM 47 OD1 ASN A 5 16.114 13.557 -10.457 1.00 0.00 O ATOM 48 ND2 ASN A 5 15.822 12.717 -8.434 1.00 0.00 N ATOM 0 H ASN A 5 14.451 16.447 -10.394 1.00 0.00 H new ATOM 0 HA ASN A 5 13.325 14.528 -8.470 1.00 0.00 H new ATOM 0 HB2 ASN A 5 16.008 15.811 -9.180 1.00 0.00 H new ATOM 0 HB3 ASN A 5 15.834 15.026 -7.623 1.00 0.00 H new ATOM 0 HD21 ASN A 5 16.091 11.782 -8.741 1.00 0.00 H new ATOM 0 HD22 ASN A 5 15.562 12.880 -7.461 1.00 0.00 H new ATOM 55 N PRO A 6 13.055 16.153 -6.351 1.00 0.00 N ATOM 56 CA PRO A 6 12.951 17.126 -5.223 1.00 0.00 C ATOM 57 C PRO A 6 14.266 17.584 -4.506 1.00 0.00 C ATOM 58 O PRO A 6 14.367 18.716 -4.040 1.00 0.00 O ATOM 59 CB PRO A 6 11.867 16.477 -4.360 1.00 0.00 C ATOM 60 CG PRO A 6 11.976 14.970 -4.613 1.00 0.00 C ATOM 61 CD PRO A 6 12.445 14.838 -6.065 1.00 0.00 C ATOM 0 HA PRO A 6 12.694 18.129 -5.564 1.00 0.00 H new ATOM 0 HB2 PRO A 6 12.017 16.708 -3.305 1.00 0.00 H new ATOM 0 HB3 PRO A 6 10.878 16.848 -4.630 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.685 14.506 -3.927 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.016 14.475 -4.463 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.165 14.028 -6.182 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.614 14.626 -6.738 1.00 0.00 H new ATOM 69 N VAL A 7 15.297 16.745 -4.539 1.00 0.00 N ATOM 70 CA VAL A 7 16.659 17.036 -4.017 1.00 0.00 C ATOM 71 C VAL A 7 17.510 17.915 -4.975 1.00 0.00 C ATOM 72 O VAL A 7 17.948 19.001 -4.584 1.00 0.00 O ATOM 73 CB VAL A 7 17.269 15.639 -3.622 1.00 0.00 C ATOM 74 CG1 VAL A 7 18.794 15.639 -3.351 1.00 0.00 C ATOM 75 CG2 VAL A 7 16.615 15.033 -2.355 1.00 0.00 C ATOM 0 H VAL A 7 15.221 15.810 -4.939 1.00 0.00 H new ATOM 0 HA VAL A 7 16.635 17.674 -3.133 1.00 0.00 H new ATOM 0 HB VAL A 7 17.059 15.045 -4.511 1.00 0.00 H new ATOM 0 HG11 VAL A 7 19.117 14.632 -3.087 1.00 0.00 H new ATOM 0 HG12 VAL A 7 19.323 15.966 -4.246 1.00 0.00 H new ATOM 0 HG13 VAL A 7 19.017 16.319 -2.529 1.00 0.00 H new ATOM 0 HG21 VAL A 7 17.076 14.071 -2.132 1.00 0.00 H new ATOM 0 HG22 VAL A 7 16.760 15.709 -1.512 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.548 14.892 -2.528 1.00 0.00 H new ATOM 85 N CYS A 8 17.723 17.496 -6.234 1.00 0.00 N ATOM 86 CA CYS A 8 18.426 18.331 -7.241 1.00 0.00 C ATOM 87 C CYS A 8 17.810 19.697 -7.633 1.00 0.00 C ATOM 88 O CYS A 8 18.496 20.703 -7.829 1.00 0.00 O ATOM 89 CB CYS A 8 18.832 17.434 -8.435 1.00 0.00 C ATOM 90 SG CYS A 8 19.989 18.228 -9.590 1.00 0.00 S ATOM 0 H CYS A 8 17.422 16.587 -6.585 1.00 0.00 H new ATOM 0 HA CYS A 8 19.314 18.710 -6.735 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.285 16.520 -8.053 1.00 0.00 H new ATOM 0 HB3 CYS A 8 17.934 17.141 -8.979 1.00 0.00 H new ATOM 95 N HIS A 9 16.490 19.730 -7.577 1.00 0.00 N ATOM 96 CA HIS A 9 15.672 20.954 -7.520 1.00 0.00 C ATOM 97 C HIS A 9 16.116 21.946 -6.408 1.00 0.00 C ATOM 98 O HIS A 9 16.152 23.143 -6.649 1.00 0.00 O ATOM 99 CB HIS A 9 14.212 20.441 -7.372 1.00 0.00 C ATOM 100 CG HIS A 9 12.988 21.178 -6.837 1.00 0.00 C ATOM 101 ND1 HIS A 9 11.743 20.871 -7.343 1.00 0.00 N ATOM 102 CD2 HIS A 9 12.933 22.419 -6.207 1.00 0.00 C ATOM 103 CE1 HIS A 9 11.061 22.027 -7.066 1.00 0.00 C ATOM 104 NE2 HIS A 9 11.665 22.970 -6.286 1.00 0.00 N ATOM 0 H HIS A 9 15.927 18.880 -7.569 1.00 0.00 H new ATOM 0 HA HIS A 9 15.786 21.562 -8.417 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.927 20.115 -8.372 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.291 19.546 -6.755 1.00 0.00 H new ATOM 0 HD1 HIS A 9 11.419 20.018 -7.798 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.773 22.892 -5.719 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.067 22.188 -7.457 1.00 0.00 H new ATOM 113 N LEU A 10 16.348 21.442 -5.199 1.00 0.00 N ATOM 114 CA LEU A 10 16.543 22.306 -3.982 1.00 0.00 C ATOM 115 C LEU A 10 18.003 22.749 -3.677 1.00 0.00 C ATOM 116 O LEU A 10 18.247 23.915 -3.362 1.00 0.00 O ATOM 117 CB LEU A 10 15.796 21.702 -2.764 1.00 0.00 C ATOM 118 CG LEU A 10 14.248 21.705 -2.866 1.00 0.00 C ATOM 119 CD1 LEU A 10 13.632 20.894 -1.719 1.00 0.00 C ATOM 120 CD2 LEU A 10 13.634 23.120 -2.848 1.00 0.00 C ATOM 0 H LEU A 10 16.410 20.442 -5.010 1.00 0.00 H new ATOM 0 HA LEU A 10 16.082 23.263 -4.225 1.00 0.00 H new ATOM 0 HB2 LEU A 10 16.132 20.674 -2.626 1.00 0.00 H new ATOM 0 HB3 LEU A 10 16.086 22.255 -1.871 1.00 0.00 H new ATOM 0 HG LEU A 10 14.016 21.253 -3.830 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.546 20.907 -1.807 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.988 19.865 -1.769 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.924 21.333 -0.765 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.549 23.047 -2.923 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.901 23.621 -1.917 1.00 0.00 H new ATOM 0 HD23 LEU A 10 14.018 23.694 -3.691 1.00 0.00 H new ATOM 132 N GLU A 11 18.974 21.867 -3.920 1.00 0.00 N ATOM 133 CA GLU A 11 20.366 22.222 -4.268 1.00 0.00 C ATOM 134 C GLU A 11 20.637 23.448 -5.202 1.00 0.00 C ATOM 135 O GLU A 11 21.614 24.177 -5.020 1.00 0.00 O ATOM 136 CB GLU A 11 20.855 20.906 -4.919 1.00 0.00 C ATOM 137 CG GLU A 11 21.268 19.744 -3.980 1.00 0.00 C ATOM 138 CD GLU A 11 21.627 18.433 -4.686 1.00 0.00 C ATOM 139 OE1 GLU A 11 21.653 18.290 -5.906 1.00 0.00 O ATOM 140 OE2 GLU A 11 21.898 17.438 -3.795 1.00 0.00 O ATOM 0 H GLU A 11 18.819 20.860 -3.881 1.00 0.00 H new ATOM 0 HA GLU A 11 20.883 22.573 -3.375 1.00 0.00 H new ATOM 0 HB2 GLU A 11 20.063 20.542 -5.574 1.00 0.00 H new ATOM 0 HB3 GLU A 11 21.709 21.143 -5.553 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.124 20.065 -3.386 1.00 0.00 H new ATOM 0 HG3 GLU A 11 20.451 19.552 -3.284 1.00 0.00 H new ATOM 148 N HIS A 12 19.798 23.633 -6.226 1.00 0.00 N ATOM 149 CA HIS A 12 19.786 24.867 -7.040 1.00 0.00 C ATOM 150 C HIS A 12 18.309 25.290 -7.270 1.00 0.00 C ATOM 151 O HIS A 12 17.726 25.056 -8.328 1.00 0.00 O ATOM 152 CB HIS A 12 20.582 24.609 -8.333 1.00 0.00 C ATOM 153 CG HIS A 12 22.101 24.523 -8.182 1.00 0.00 C ATOM 154 ND1 HIS A 12 22.784 23.322 -8.090 1.00 0.00 N ATOM 155 CD2 HIS A 12 22.965 25.594 -7.876 1.00 0.00 C ATOM 156 CE1 HIS A 12 24.015 23.756 -7.667 1.00 0.00 C ATOM 157 NE2 HIS A 12 24.231 25.108 -7.557 1.00 0.00 N ATOM 0 H HIS A 12 19.109 22.940 -6.518 1.00 0.00 H new ATOM 0 HA HIS A 12 20.274 25.703 -6.539 1.00 0.00 H new ATOM 0 HB2 HIS A 12 20.228 23.677 -8.774 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.352 25.404 -9.042 1.00 0.00 H new ATOM 0 HD2 HIS A 12 22.687 26.637 -7.887 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.796 23.051 -7.426 1.00 0.00 H new ATOM 0 HE2 HIS A 12 25.081 25.615 -7.311 1.00 0.00 H new ATOM 166 N SER A 13 17.697 25.882 -6.236 1.00 0.00 N ATOM 167 CA SER A 13 16.263 26.271 -6.249 1.00 0.00 C ATOM 168 C SER A 13 15.832 27.466 -7.148 1.00 0.00 C ATOM 169 O SER A 13 14.759 27.460 -7.748 1.00 0.00 O ATOM 170 CB SER A 13 15.756 26.384 -4.793 1.00 0.00 C ATOM 171 OG SER A 13 14.332 26.272 -4.752 1.00 0.00 O ATOM 0 H SER A 13 18.173 26.109 -5.363 1.00 0.00 H new ATOM 0 HA SER A 13 15.758 25.459 -6.772 1.00 0.00 H new ATOM 0 HB2 SER A 13 16.207 25.602 -4.182 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.065 27.338 -4.367 1.00 0.00 H new ATOM 0 HG SER A 13 14.025 26.344 -3.824 1.00 0.00 H new ATOM 177 N ASN A 14 16.773 28.383 -7.341 1.00 0.00 N ATOM 178 CA ASN A 14 16.901 29.190 -8.591 1.00 0.00 C ATOM 179 C ASN A 14 16.718 28.475 -9.975 1.00 0.00 C ATOM 180 O ASN A 14 16.103 29.023 -10.889 1.00 0.00 O ATOM 181 CB ASN A 14 18.264 29.935 -8.516 1.00 0.00 C ATOM 182 CG ASN A 14 19.577 29.139 -8.682 1.00 0.00 C ATOM 183 OD1 ASN A 14 19.814 28.095 -8.080 1.00 0.00 O ATOM 184 ND2 ASN A 14 20.472 29.600 -9.517 1.00 0.00 N ATOM 0 H ASN A 14 17.482 28.604 -6.642 1.00 0.00 H new ATOM 0 HA ASN A 14 16.036 29.854 -8.595 1.00 0.00 H new ATOM 0 HB2 ASN A 14 18.254 30.711 -9.281 1.00 0.00 H new ATOM 0 HB3 ASN A 14 18.308 30.439 -7.551 1.00 0.00 H new ATOM 0 HD21 ASN A 14 21.346 29.094 -9.658 1.00 0.00 H new ATOM 0 HD22 ASN A 14 20.295 30.465 -10.027 1.00 0.00 H new ATOM 191 N LEU A 15 17.269 27.262 -10.102 1.00 0.00 N ATOM 192 CA LEU A 15 17.117 26.420 -11.323 1.00 0.00 C ATOM 193 C LEU A 15 15.850 25.494 -11.396 1.00 0.00 C ATOM 194 O LEU A 15 15.600 24.903 -12.450 1.00 0.00 O ATOM 195 CB LEU A 15 18.428 25.623 -11.576 1.00 0.00 C ATOM 196 CG LEU A 15 19.755 26.418 -11.723 1.00 0.00 C ATOM 197 CD1 LEU A 15 20.920 25.447 -11.952 1.00 0.00 C ATOM 198 CD2 LEU A 15 19.730 27.443 -12.869 1.00 0.00 C ATOM 0 H LEU A 15 17.833 26.826 -9.372 1.00 0.00 H new ATOM 0 HA LEU A 15 16.934 27.130 -12.129 1.00 0.00 H new ATOM 0 HB2 LEU A 15 18.552 24.917 -10.755 1.00 0.00 H new ATOM 0 HB3 LEU A 15 18.290 25.035 -12.483 1.00 0.00 H new ATOM 0 HG LEU A 15 19.884 26.973 -10.794 1.00 0.00 H new ATOM 0 HD11 LEU A 15 21.848 26.010 -12.054 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.999 24.767 -11.103 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.742 24.873 -12.861 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.688 27.962 -12.914 1.00 0.00 H new ATOM 0 HD22 LEU A 15 19.551 26.929 -13.813 1.00 0.00 H new ATOM 0 HD23 LEU A 15 18.934 28.166 -12.693 1.00 0.00 H new ATOM 210 N CYS A 16 15.032 25.367 -10.333 1.00 0.00 N ATOM 211 CA CYS A 16 13.605 24.985 -10.483 1.00 0.00 C ATOM 212 C CYS A 16 12.591 26.176 -10.521 1.00 0.00 C ATOM 213 O CYS A 16 11.707 26.224 -11.368 1.00 0.00 O ATOM 214 CB CYS A 16 13.268 24.001 -9.358 1.00 0.00 C ATOM 215 SG CYS A 16 11.802 23.053 -9.808 1.00 0.00 S ATOM 0 H CYS A 16 15.326 25.521 -9.369 1.00 0.00 H new ATOM 0 HA CYS A 16 13.492 24.529 -11.466 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.109 23.330 -9.183 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.093 24.542 -8.428 1.00 0.00 H new HETATM 220 N NH2 A 17H 12.608 27.130 -9.608 1.00 0.00 N TER 223 NH2 A 17H