USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 92 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 SER N :NH3+ -118:sc= 0.67 (180deg=-3.94!) USER MOD Single : A 1 SER OG : rot 98:sc= 1.12 USER MOD Single : A 3 SER OG : rot 59:sc= 1.4 USER MOD Single : A 8 HIS : no HE2:sc= -11.4! C(o=-11!,f=-17!) USER MOD Single : A 9 GLN : amide:sc= -0.25 X(o=-0.25,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 9.963 -0.396 3.793 1.00 0.00 N ATOM 2 CA SER A 1 9.322 -0.648 5.108 1.00 0.00 C ATOM 3 C SER A 1 7.904 -1.164 4.876 1.00 0.00 C ATOM 4 O SER A 1 7.440 -1.237 3.742 1.00 0.00 O ATOM 5 CB SER A 1 9.296 0.648 5.928 1.00 0.00 C ATOM 6 OG SER A 1 10.465 1.416 5.648 1.00 0.00 O ATOM 0 H1 SER A 1 10.794 -1.012 3.688 1.00 0.00 H new ATOM 0 H2 SER A 1 9.284 -0.598 3.031 1.00 0.00 H new ATOM 0 H3 SER A 1 10.260 0.599 3.737 1.00 0.00 H new ATOM 0 HA SER A 1 9.889 -1.395 5.663 1.00 0.00 H new ATOM 0 HB2 SER A 1 8.403 1.225 5.687 1.00 0.00 H new ATOM 0 HB3 SER A 1 9.247 0.416 6.992 1.00 0.00 H new ATOM 0 HG SER A 1 10.253 2.105 4.984 1.00 0.00 H new ATOM 14 N ARG A 2 7.235 -1.525 5.965 1.00 0.00 N ATOM 15 CA ARG A 2 5.873 -2.056 5.904 1.00 0.00 C ATOM 16 C ARG A 2 4.911 -1.107 5.194 1.00 0.00 C ATOM 17 O ARG A 2 3.915 -1.538 4.615 1.00 0.00 O ATOM 18 CB ARG A 2 5.364 -2.299 7.329 1.00 0.00 C ATOM 19 CG ARG A 2 5.327 -0.966 8.093 1.00 0.00 C ATOM 20 CD ARG A 2 5.415 -1.226 9.599 1.00 0.00 C ATOM 21 NE ARG A 2 6.756 -1.689 9.959 1.00 0.00 N ATOM 22 CZ ARG A 2 7.013 -2.973 10.206 1.00 0.00 C ATOM 23 NH1 ARG A 2 8.219 -3.343 10.531 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 6.058 -3.859 10.129 1.00 0.00 N ATOM 0 H ARG A 2 7.615 -1.460 6.909 1.00 0.00 H new ATOM 0 HA ARG A 2 5.908 -2.985 5.335 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.369 -2.742 7.301 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.014 -3.007 7.843 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.155 -0.332 7.776 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.407 -0.429 7.861 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.179 -0.313 10.146 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.675 -1.972 9.890 1.00 0.00 H new ATOM 0 HE ARG A 2 7.515 -1.010 10.023 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.965 -2.650 10.596 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.417 -4.325 10.720 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.112 -3.569 9.879 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.257 -4.841 10.318 1.00 0.00 H new ATOM 38 N SER A 3 5.195 0.177 5.283 1.00 0.00 N ATOM 39 CA SER A 3 4.336 1.194 4.689 1.00 0.00 C ATOM 40 C SER A 3 4.547 1.330 3.180 1.00 0.00 C ATOM 41 O SER A 3 3.606 1.609 2.438 1.00 0.00 O ATOM 42 CB SER A 3 4.639 2.534 5.359 1.00 0.00 C ATOM 43 OG SER A 3 6.026 2.570 5.701 1.00 0.00 O ATOM 0 H SER A 3 6.016 0.547 5.762 1.00 0.00 H new ATOM 0 HA SER A 3 3.300 0.894 4.846 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.394 3.357 4.687 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.026 2.658 6.252 1.00 0.00 H new ATOM 0 HG SER A 3 6.566 2.449 4.892 1.00 0.00 H new ATOM 49 N GLU A 4 5.786 1.172 2.737 1.00 0.00 N ATOM 50 CA GLU A 4 6.119 1.333 1.324 1.00 0.00 C ATOM 51 C GLU A 4 5.290 0.434 0.419 1.00 0.00 C ATOM 52 O GLU A 4 4.660 0.915 -0.517 1.00 0.00 O ATOM 53 CB GLU A 4 7.606 1.045 1.108 1.00 0.00 C ATOM 54 CG GLU A 4 8.426 2.264 1.542 1.00 0.00 C ATOM 55 CD GLU A 4 8.711 2.199 3.032 1.00 0.00 C ATOM 56 OE1 GLU A 4 9.865 2.060 3.388 1.00 0.00 O ATOM 57 OE2 GLU A 4 7.774 2.286 3.806 1.00 0.00 O1- ATOM 0 H GLU A 4 6.578 0.933 3.333 1.00 0.00 H new ATOM 0 HA GLU A 4 5.888 2.364 1.056 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.905 0.168 1.682 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.796 0.819 0.059 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.363 2.298 0.986 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.883 3.179 1.308 1.00 0.00 H new ATOM 64 N LEU A 5 5.316 -0.864 0.678 1.00 0.00 N ATOM 65 CA LEU A 5 4.586 -1.811 -0.163 1.00 0.00 C ATOM 66 C LEU A 5 3.111 -1.442 -0.272 1.00 0.00 C ATOM 67 O LEU A 5 2.532 -1.486 -1.357 1.00 0.00 O ATOM 68 CB LEU A 5 4.707 -3.239 0.395 1.00 0.00 C ATOM 69 CG LEU A 5 5.914 -3.342 1.335 1.00 0.00 C ATOM 70 CD1 LEU A 5 5.485 -2.974 2.756 1.00 0.00 C ATOM 71 CD2 LEU A 5 6.456 -4.775 1.334 1.00 0.00 C ATOM 0 H LEU A 5 5.827 -1.286 1.453 1.00 0.00 H new ATOM 0 HA LEU A 5 5.033 -1.767 -1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.796 -3.506 0.931 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.814 -3.949 -0.425 1.00 0.00 H new ATOM 0 HG LEU A 5 6.691 -2.659 0.992 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.342 -3.047 3.425 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.101 -1.954 2.768 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.705 -3.659 3.089 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.313 -4.840 2.004 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.678 -5.459 1.673 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.763 -5.047 0.324 1.00 0.00 H new ATOM 83 N ILE A 6 2.489 -1.113 0.841 1.00 0.00 N ATOM 84 CA ILE A 6 1.080 -0.768 0.804 1.00 0.00 C ATOM 85 C ILE A 6 0.869 0.615 0.182 1.00 0.00 C ATOM 86 O ILE A 6 -0.001 0.795 -0.663 1.00 0.00 O ATOM 87 CB ILE A 6 0.480 -0.801 2.219 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.327 0.055 3.166 1.00 0.00 C ATOM 89 CG2 ILE A 6 0.460 -2.239 2.744 1.00 0.00 C ATOM 90 CD1 ILE A 6 0.860 -0.161 4.602 1.00 0.00 C ATOM 0 H ILE A 6 2.923 -1.077 1.763 1.00 0.00 H new ATOM 0 HA ILE A 6 0.572 -1.507 0.185 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.536 -0.409 2.175 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.380 -0.211 3.071 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.239 1.108 2.898 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.034 -2.254 3.747 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.145 -2.859 2.083 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.477 -2.629 2.776 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.463 0.448 5.276 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.187 0.127 4.691 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.971 -1.213 4.866 1.00 0.00 H new ATOM 102 N VAL A 7 1.650 1.591 0.629 1.00 0.00 N ATOM 103 CA VAL A 7 1.516 2.965 0.143 1.00 0.00 C ATOM 104 C VAL A 7 2.042 3.198 -1.280 1.00 0.00 C ATOM 105 O VAL A 7 1.489 4.018 -2.012 1.00 0.00 O ATOM 106 CB VAL A 7 2.216 3.927 1.110 1.00 0.00 C ATOM 107 CG1 VAL A 7 3.725 3.913 0.854 1.00 0.00 C ATOM 108 CG2 VAL A 7 1.669 5.349 0.904 1.00 0.00 C ATOM 0 H VAL A 7 2.383 1.460 1.326 1.00 0.00 H new ATOM 0 HA VAL A 7 0.444 3.157 0.100 1.00 0.00 H new ATOM 0 HB VAL A 7 2.025 3.610 2.135 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.217 4.598 1.544 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.111 2.905 1.007 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.923 4.226 -0.171 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.166 6.033 1.591 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.856 5.666 -0.122 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.596 5.358 1.096 1.00 0.00 H new ATOM 118 N HIS A 8 3.140 2.554 -1.653 1.00 0.00 N ATOM 119 CA HIS A 8 3.734 2.806 -2.970 1.00 0.00 C ATOM 120 C HIS A 8 2.737 2.581 -4.115 1.00 0.00 C ATOM 121 O HIS A 8 2.585 3.455 -4.971 1.00 0.00 O ATOM 122 CB HIS A 8 5.054 2.017 -3.159 1.00 0.00 C ATOM 123 CG HIS A 8 4.835 0.624 -3.677 1.00 0.00 C ATOM 124 ND1 HIS A 8 4.262 -0.367 -2.908 1.00 0.00 N ATOM 125 CD2 HIS A 8 5.207 0.022 -4.851 1.00 0.00 C ATOM 126 CE1 HIS A 8 4.309 -1.511 -3.614 1.00 0.00 C ATOM 127 NE2 HIS A 8 4.875 -1.329 -4.809 1.00 0.00 N ATOM 0 H HIS A 8 3.632 1.868 -1.081 1.00 0.00 H new ATOM 0 HA HIS A 8 3.993 3.864 -3.008 1.00 0.00 H new ATOM 0 HB2 HIS A 8 5.699 2.559 -3.851 1.00 0.00 H new ATOM 0 HB3 HIS A 8 5.580 1.966 -2.206 1.00 0.00 H new ATOM 0 HD1 HIS A 8 3.873 -0.253 -1.972 1.00 0.00 H new ATOM 0 HD2 HIS A 8 5.685 0.520 -5.682 1.00 0.00 H new ATOM 0 HE1 HIS A 8 3.935 -2.460 -3.258 1.00 0.00 H new ATOM 135 N GLN A 9 2.039 1.454 -4.142 1.00 0.00 N ATOM 136 CA GLN A 9 1.064 1.230 -5.219 1.00 0.00 C ATOM 137 C GLN A 9 -0.196 2.052 -4.986 1.00 0.00 C ATOM 138 O GLN A 9 -0.789 2.596 -5.920 1.00 0.00 O ATOM 139 CB GLN A 9 0.678 -0.248 -5.318 1.00 0.00 C ATOM 140 CG GLN A 9 1.824 -1.115 -4.812 1.00 0.00 C ATOM 141 CD GLN A 9 1.565 -2.572 -5.157 1.00 0.00 C ATOM 142 OE1 GLN A 9 1.642 -3.440 -4.289 1.00 0.00 O ATOM 143 NE2 GLN A 9 1.270 -2.900 -6.380 1.00 0.00 N ATOM 0 H GLN A 9 2.118 0.700 -3.460 1.00 0.00 H new ATOM 0 HA GLN A 9 1.537 1.540 -6.151 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.221 -0.439 -4.732 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.445 -0.504 -6.352 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.763 -0.788 -5.259 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.928 -1.001 -3.733 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.206 -2.180 -7.100 1.00 0.00 H new ATOM 0 HE22 GLN A 9 1.102 -3.877 -6.620 1.00 0.00 H new ATOM 152 N ARG A 10 -0.603 2.104 -3.736 1.00 0.00 N ATOM 153 CA ARG A 10 -1.808 2.822 -3.346 1.00 0.00 C ATOM 154 C ARG A 10 -1.606 4.332 -3.419 1.00 0.00 C ATOM 155 O ARG A 10 -2.514 5.063 -3.809 1.00 0.00 O ATOM 156 CB ARG A 10 -2.198 2.407 -1.922 1.00 0.00 C ATOM 157 CG ARG A 10 -2.873 1.024 -1.943 1.00 0.00 C ATOM 158 CD ARG A 10 -2.055 0.046 -2.806 1.00 0.00 C ATOM 159 NE ARG A 10 -2.542 -1.326 -2.640 1.00 0.00 N ATOM 160 CZ ARG A 10 -2.832 -2.100 -3.691 1.00 0.00 C ATOM 161 NH1 ARG A 10 -3.186 -3.341 -3.509 1.00 0.00 N1+ ATOM 162 NH2 ARG A 10 -2.781 -1.616 -4.901 1.00 0.00 N ATOM 0 H ARG A 10 -0.115 1.654 -2.962 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.608 2.566 -4.041 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.312 2.379 -1.287 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.875 3.145 -1.492 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.960 0.638 -0.927 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.885 1.111 -2.339 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.121 0.336 -3.855 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.003 0.100 -2.526 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.663 -1.700 -1.699 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.242 -3.722 -2.565 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.407 -3.931 -4.311 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.519 -0.642 -5.050 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.003 -2.212 -5.698 1.00 0.00 H new HETATM 176 N NH2 A 11 -0.470 4.852 -3.070 1.00 0.00 N TER 179 NH2 A 11