USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 122 hydrogens (5 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 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -4.951 8.945 -3.586 1.00 0.00 C HETATM 2 O ACE A 1 -4.288 9.159 -2.571 1.00 0.00 O HETATM 3 CH3 ACE A 1 -6.266 9.678 -3.830 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.198 10.249 -4.756 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.077 8.954 -3.909 1.00 0.00 H new HETATM 0 H3 ACE A 1 -6.464 10.356 -3.000 1.00 0.00 H new ATOM 7 N GLY A 2 -4.578 8.078 -4.522 1.00 0.00 N ATOM 8 CA GLY A 2 -3.342 7.317 -4.397 1.00 0.00 C ATOM 9 C GLY A 2 -3.539 6.101 -3.499 1.00 0.00 C ATOM 10 O GLY A 2 -4.658 5.802 -3.080 1.00 0.00 O ATOM 0 H GLY A 2 -5.111 7.886 -5.370 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.007 6.995 -5.383 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.558 7.954 -3.987 1.00 0.00 H new ATOM 14 N CYS A 3 -2.442 5.405 -3.214 1.00 0.00 N ATOM 15 CA CYS A 3 -2.503 4.222 -2.376 1.00 0.00 C ATOM 16 C CYS A 3 -3.020 4.579 -0.975 1.00 0.00 C ATOM 17 O CYS A 3 -2.519 5.512 -0.343 1.00 0.00 O ATOM 18 CB CYS A 3 -1.126 3.580 -2.257 1.00 0.00 C ATOM 19 SG CYS A 3 -1.268 2.016 -1.369 1.00 0.00 S ATOM 0 H CYS A 3 -1.509 5.641 -3.551 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.190 3.515 -2.842 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.705 3.411 -3.248 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.445 4.249 -1.731 1.00 0.00 H new ATOM 24 N PRO A 4 -4.004 3.862 -0.486 1.00 0.00 N ATOM 25 CA PRO A 4 -4.592 4.113 0.862 1.00 0.00 C ATOM 26 C PRO A 4 -3.615 3.793 1.988 1.00 0.00 C ATOM 27 O PRO A 4 -3.754 4.292 3.104 1.00 0.00 O ATOM 28 CB PRO A 4 -5.806 3.181 0.904 1.00 0.00 C ATOM 29 CG PRO A 4 -5.513 2.103 -0.083 1.00 0.00 C ATOM 30 CD PRO A 4 -4.658 2.735 -1.163 1.00 0.00 C ATOM 0 HA PRO A 4 -4.849 5.162 1.008 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.951 2.770 1.903 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.720 3.715 0.643 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.989 1.273 0.392 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.434 1.700 -0.503 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.928 2.029 -1.558 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.263 3.072 -2.005 1.00 0.00 H new ATOM 38 N CYS A 5 -2.627 2.957 1.687 1.00 0.00 N ATOM 39 CA CYS A 5 -1.634 2.579 2.683 1.00 0.00 C ATOM 40 C CYS A 5 -0.498 3.595 2.740 1.00 0.00 C ATOM 41 O CYS A 5 0.096 3.934 1.715 1.00 0.00 O ATOM 42 CB CYS A 5 -1.060 1.200 2.350 1.00 0.00 C ATOM 43 SG CYS A 5 -2.148 -0.091 2.984 1.00 0.00 S ATOM 0 H CYS A 5 -2.494 2.532 0.769 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.127 2.551 3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.948 1.095 1.271 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.066 1.096 2.786 1.00 0.00 H new ATOM 48 N ILE A 6 -0.192 4.066 3.945 1.00 0.00 N ATOM 49 CA ILE A 6 0.888 5.028 4.126 1.00 0.00 C ATOM 50 C ILE A 6 2.221 4.406 3.713 1.00 0.00 C ATOM 51 O ILE A 6 3.021 5.035 3.020 1.00 0.00 O ATOM 52 CB ILE A 6 0.959 5.464 5.588 1.00 0.00 C ATOM 53 CG1 ILE A 6 -0.299 6.263 5.938 1.00 0.00 C ATOM 54 CG2 ILE A 6 2.193 6.348 5.797 1.00 0.00 C ATOM 55 CD1 ILE A 6 -0.362 6.481 7.450 1.00 0.00 C ATOM 0 H ILE A 6 -0.673 3.799 4.804 1.00 0.00 H new ATOM 0 HA ILE A 6 0.690 5.898 3.500 1.00 0.00 H new ATOM 0 HB ILE A 6 1.027 4.585 6.228 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.288 7.223 5.422 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.187 5.729 5.600 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.245 6.660 6.840 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.091 5.786 5.541 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.122 7.228 5.158 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.258 7.050 7.699 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.393 5.516 7.956 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.520 7.033 7.775 1.00 0.00 H new ATOM 67 N TRP A 7 2.441 3.160 4.138 1.00 0.00 N ATOM 68 CA TRP A 7 3.672 2.463 3.802 1.00 0.00 C ATOM 69 C TRP A 7 3.387 1.358 2.771 1.00 0.00 C ATOM 70 O TRP A 7 2.754 0.351 3.097 1.00 0.00 O ATOM 71 CB TRP A 7 4.299 1.848 5.044 1.00 0.00 C ATOM 72 CG TRP A 7 4.592 2.935 6.026 1.00 0.00 C ATOM 73 CD1 TRP A 7 3.720 3.398 6.947 1.00 0.00 C ATOM 74 CD2 TRP A 7 5.819 3.703 6.200 1.00 0.00 C ATOM 75 NE1 TRP A 7 4.331 4.400 7.680 1.00 0.00 N ATOM 76 CE2 TRP A 7 5.627 4.624 7.257 1.00 0.00 C ATOM 77 CE3 TRP A 7 7.066 3.689 5.551 1.00 0.00 C ATOM 78 CZ2 TRP A 7 6.637 5.499 7.658 1.00 0.00 C ATOM 79 CZ3 TRP A 7 8.086 4.569 5.952 1.00 0.00 C ATOM 80 CH2 TRP A 7 7.871 5.472 7.002 1.00 0.00 C ATOM 0 H TRP A 7 1.788 2.623 4.708 1.00 0.00 H new ATOM 0 HA TRP A 7 4.369 3.186 3.378 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.623 1.115 5.484 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.216 1.320 4.782 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.710 3.044 7.089 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.880 4.910 8.439 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.241 2.998 4.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.467 6.192 8.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.041 4.549 5.448 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.658 6.147 7.304 1.00 0.00 H new ATOM 91 N PRO A 8 3.817 1.535 1.549 1.00 0.00 N ATOM 92 CA PRO A 8 3.578 0.547 0.455 1.00 0.00 C ATOM 93 C PRO A 8 4.306 -0.768 0.683 1.00 0.00 C ATOM 94 O PRO A 8 3.935 -1.797 0.118 1.00 0.00 O ATOM 95 CB PRO A 8 4.084 1.269 -0.800 1.00 0.00 C ATOM 96 CG PRO A 8 5.067 2.275 -0.304 1.00 0.00 C ATOM 97 CD PRO A 8 4.590 2.690 1.070 1.00 0.00 C ATOM 0 HA PRO A 8 2.529 0.258 0.385 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.552 0.571 -1.494 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.265 1.750 -1.335 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.069 1.849 -0.256 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.117 3.133 -0.974 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.427 2.911 1.732 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.975 3.589 1.023 1.00 0.00 H new ATOM 105 N GLU A 9 5.333 -0.729 1.520 1.00 0.00 N ATOM 106 CA GLU A 9 6.100 -1.926 1.830 1.00 0.00 C ATOM 107 C GLU A 9 5.311 -2.844 2.764 1.00 0.00 C ATOM 108 O GLU A 9 5.644 -4.020 2.913 1.00 0.00 O ATOM 109 CB GLU A 9 7.422 -1.538 2.487 1.00 0.00 C ATOM 110 CG GLU A 9 7.159 -0.994 3.891 1.00 0.00 C ATOM 111 CD GLU A 9 8.430 -0.374 4.459 1.00 0.00 C ATOM 112 OE1 GLU A 9 9.412 -0.320 3.737 1.00 0.00 O ATOM 113 OE2 GLU A 9 8.405 0.035 5.609 1.00 0.00 O ATOM 0 H GLU A 9 5.653 0.115 1.995 1.00 0.00 H new ATOM 0 HA GLU A 9 6.299 -2.460 0.901 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.081 -2.405 2.540 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.932 -0.786 1.885 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.365 -0.248 3.858 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.815 -1.797 4.542 1.00 0.00 H new ATOM 120 N LEU A 10 4.272 -2.301 3.395 1.00 0.00 N ATOM 121 CA LEU A 10 3.454 -3.085 4.310 1.00 0.00 C ATOM 122 C LEU A 10 2.125 -3.464 3.655 1.00 0.00 C ATOM 123 O LEU A 10 1.333 -4.209 4.234 1.00 0.00 O ATOM 124 CB LEU A 10 3.182 -2.275 5.579 1.00 0.00 C ATOM 125 CG LEU A 10 4.510 -1.836 6.198 1.00 0.00 C ATOM 126 CD1 LEU A 10 4.240 -0.963 7.423 1.00 0.00 C ATOM 127 CD2 LEU A 10 5.313 -3.068 6.618 1.00 0.00 C ATOM 0 H LEU A 10 3.980 -1.329 3.289 1.00 0.00 H new ATOM 0 HA LEU A 10 3.994 -3.998 4.563 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.573 -1.403 5.343 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.617 -2.875 6.292 1.00 0.00 H new ATOM 0 HG LEU A 10 5.079 -1.266 5.463 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.187 -0.651 7.863 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.671 -0.083 7.124 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.669 -1.532 8.157 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.259 -2.753 7.059 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.744 -3.641 7.351 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.509 -3.690 5.744 1.00 0.00 H new ATOM 139 N CYS A 11 1.888 -2.954 2.449 1.00 0.00 N ATOM 140 CA CYS A 11 0.659 -3.249 1.732 1.00 0.00 C ATOM 141 C CYS A 11 0.966 -3.736 0.319 1.00 0.00 C ATOM 142 O CYS A 11 0.667 -3.062 -0.668 1.00 0.00 O ATOM 143 CB CYS A 11 -0.217 -1.999 1.668 1.00 0.00 C ATOM 144 SG CYS A 11 -0.885 -1.636 3.311 1.00 0.00 S ATOM 0 H CYS A 11 2.531 -2.337 1.952 1.00 0.00 H new ATOM 0 HA CYS A 11 0.127 -4.037 2.265 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.367 -1.152 1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.031 -2.150 0.959 1.00 0.00 H new ATOM 149 N PRO A 12 1.552 -4.897 0.209 1.00 0.00 N ATOM 150 CA PRO A 12 1.912 -5.501 -1.104 1.00 0.00 C ATOM 151 C PRO A 12 0.686 -5.942 -1.899 1.00 0.00 C ATOM 152 O PRO A 12 0.751 -6.124 -3.115 1.00 0.00 O ATOM 153 CB PRO A 12 2.779 -6.702 -0.727 1.00 0.00 C ATOM 154 CG PRO A 12 2.359 -7.068 0.656 1.00 0.00 C ATOM 155 CD PRO A 12 1.923 -5.768 1.332 1.00 0.00 C ATOM 0 HA PRO A 12 2.421 -4.787 -1.752 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.625 -7.531 -1.418 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.839 -6.450 -0.763 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.541 -7.789 0.636 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.180 -7.533 1.201 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.083 -5.930 2.007 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.729 -5.335 1.925 1.00 0.00 H new ATOM 163 N TRP A 13 -0.427 -6.106 -1.202 1.00 0.00 N ATOM 164 CA TRP A 13 -1.672 -6.520 -1.840 1.00 0.00 C ATOM 165 C TRP A 13 -2.383 -5.327 -2.476 1.00 0.00 C ATOM 166 O TRP A 13 -3.503 -5.458 -2.977 1.00 0.00 O ATOM 167 CB TRP A 13 -2.594 -7.200 -0.827 1.00 0.00 C ATOM 168 CG TRP A 13 -2.630 -6.400 0.434 1.00 0.00 C ATOM 169 CD1 TRP A 13 -3.376 -5.294 0.628 1.00 0.00 C ATOM 170 CD2 TRP A 13 -1.896 -6.621 1.672 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.139 -4.810 1.901 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.242 -5.601 2.588 1.00 0.00 C ATOM 173 CE3 TRP A 13 -0.974 -7.600 2.087 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.691 -5.550 3.869 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -0.419 -7.554 3.376 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.778 -6.530 4.265 1.00 0.00 C ATOM 0 H TRP A 13 -0.497 -5.960 -0.195 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.425 -7.233 -2.626 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.599 -7.293 -1.240 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.240 -8.210 -0.619 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.050 -4.857 -0.094 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.574 -3.971 2.285 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.691 -8.392 1.409 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.969 -4.758 4.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.287 -8.310 3.684 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.349 -6.499 5.255 1.00 0.00 H new ATOM 187 N ILE A 14 -1.728 -4.164 -2.461 1.00 0.00 N ATOM 188 CA ILE A 14 -2.310 -2.966 -3.048 1.00 0.00 C ATOM 189 C ILE A 14 -1.551 -2.580 -4.310 1.00 0.00 C ATOM 190 O ILE A 14 -0.343 -2.354 -4.274 1.00 0.00 O ATOM 191 CB ILE A 14 -2.252 -1.819 -2.043 1.00 0.00 C ATOM 192 CG1 ILE A 14 -2.932 -2.238 -0.739 1.00 0.00 C ATOM 193 CG2 ILE A 14 -2.973 -0.600 -2.618 1.00 0.00 C ATOM 194 CD1 ILE A 14 -4.420 -2.512 -0.980 1.00 0.00 C ATOM 0 H ILE A 14 -0.803 -4.032 -2.052 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.349 -3.168 -3.307 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.210 -1.570 -1.844 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.451 -3.131 -0.340 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.816 -1.453 0.008 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.932 0.219 -1.900 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.489 -0.295 -3.545 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.014 -0.854 -2.819 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.892 -2.809 -0.043 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.900 -1.609 -1.357 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.529 -3.313 -1.711 1.00 0.00 H new ATOM 206 N ARG A 15 -2.271 -2.515 -5.425 1.00 0.00 N ATOM 207 CA ARG A 15 -1.654 -2.160 -6.697 1.00 0.00 C ATOM 208 C ARG A 15 -1.155 -0.720 -6.670 1.00 0.00 C ATOM 209 O ARG A 15 -0.156 -0.386 -7.306 1.00 0.00 O ATOM 210 CB ARG A 15 -2.670 -2.331 -7.831 1.00 0.00 C ATOM 211 CG ARG A 15 -3.776 -1.280 -7.693 1.00 0.00 C ATOM 212 CD ARG A 15 -4.829 -1.505 -8.769 1.00 0.00 C ATOM 213 NE ARG A 15 -4.237 -1.386 -10.093 1.00 0.00 N ATOM 214 CZ ARG A 15 -4.928 -1.696 -11.189 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.165 -2.113 -11.094 1.00 0.00 N ATOM 216 NH2 ARG A 15 -4.370 -1.583 -12.365 1.00 0.00 N ATOM 0 H ARG A 15 -3.273 -2.702 -5.474 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.803 -2.821 -6.865 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.174 -2.227 -8.796 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.100 -3.332 -7.800 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.231 -1.344 -6.705 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.355 -0.279 -7.786 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.274 -2.493 -8.650 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.633 -0.778 -8.657 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.275 -1.059 -10.184 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.604 -2.202 -10.178 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.690 -2.349 -11.936 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.406 -1.258 -12.443 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.898 -1.820 -13.205 1.00 0.00 H new ATOM 230 N SER A 16 -1.859 0.129 -5.929 1.00 0.00 N ATOM 231 CA SER A 16 -1.480 1.532 -5.825 1.00 0.00 C ATOM 232 C SER A 16 -0.125 1.674 -5.139 1.00 0.00 C ATOM 233 O SER A 16 0.695 2.504 -5.527 1.00 0.00 O ATOM 234 CB SER A 16 -2.539 2.302 -5.037 1.00 0.00 C ATOM 235 OG SER A 16 -3.766 2.290 -5.756 1.00 0.00 O ATOM 0 H SER A 16 -2.689 -0.128 -5.395 1.00 0.00 H new ATOM 0 HA SER A 16 -1.407 1.944 -6.831 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.676 1.851 -4.054 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.211 3.328 -4.873 1.00 0.00 H new ATOM 0 HG SER A 16 -4.446 2.782 -5.250 1.00 0.00 H new ATOM 241 N CYS A 17 0.099 0.859 -4.112 1.00 0.00 N ATOM 242 CA CYS A 17 1.355 0.901 -3.371 1.00 0.00 C ATOM 243 C CYS A 17 2.436 0.118 -4.107 1.00 0.00 C ATOM 244 O CYS A 17 3.627 0.348 -3.896 1.00 0.00 O ATOM 245 CB CYS A 17 1.155 0.315 -1.975 1.00 0.00 C ATOM 246 SG CYS A 17 0.635 1.624 -0.839 1.00 0.00 S ATOM 0 H CYS A 17 -0.569 0.165 -3.776 1.00 0.00 H new ATOM 0 HA CYS A 17 1.672 1.940 -3.285 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.404 -0.475 -2.005 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.081 -0.139 -1.624 1.00 0.00 H new HETATM 251 N NH2 A 18 2.090 -0.803 -4.965 1.00 0.00 N TER 254 NH2 A 18