USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 83 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 3 SER OG : rot 180:sc= 0.0893 USER MOD Single : A 8 HIS : no HD1:sc= -0.81 K(o=-0.81,f=-2.8!) USER MOD Single : A 9 GLN : amide:sc= -0.585! X(o=-0.58!,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 2 6.270 -2.437 5.226 1.00 0.00 N ATOM 15 CA ARG A 2 5.205 -2.428 4.226 1.00 0.00 C ATOM 16 C ARG A 2 4.758 -0.997 3.957 1.00 0.00 C ATOM 17 O ARG A 2 4.274 -0.672 2.874 1.00 0.00 O ATOM 18 CB ARG A 2 4.013 -3.260 4.719 1.00 0.00 C ATOM 19 CG ARG A 2 3.388 -4.027 3.546 1.00 0.00 C ATOM 20 CD ARG A 2 3.942 -5.455 3.511 1.00 0.00 C ATOM 21 NE ARG A 2 3.625 -6.153 4.755 1.00 0.00 N ATOM 22 CZ ARG A 2 4.284 -7.252 5.121 1.00 0.00 C ATOM 23 NH1 ARG A 2 4.002 -7.834 6.255 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 5.203 -7.750 4.342 1.00 0.00 N ATOM 0 HA ARG A 2 5.585 -2.864 3.302 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.340 -3.959 5.488 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.268 -2.608 5.176 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.303 -4.050 3.650 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.608 -3.518 2.607 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.519 -5.996 2.665 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.022 -5.430 3.365 1.00 0.00 H new ATOM 0 HE ARG A 2 2.884 -5.792 5.356 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.278 -7.448 6.860 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.506 -8.675 6.536 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.417 -7.299 3.453 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.708 -8.591 4.622 1.00 0.00 H new ATOM 38 N SER A 3 4.907 -0.159 4.973 1.00 0.00 N ATOM 39 CA SER A 3 4.498 1.239 4.904 1.00 0.00 C ATOM 40 C SER A 3 4.993 1.933 3.640 1.00 0.00 C ATOM 41 O SER A 3 4.260 2.715 3.031 1.00 0.00 O ATOM 42 CB SER A 3 5.033 1.977 6.129 1.00 0.00 C ATOM 43 OG SER A 3 4.992 1.102 7.254 1.00 0.00 O ATOM 0 H SER A 3 5.315 -0.428 5.869 1.00 0.00 H new ATOM 0 HA SER A 3 3.408 1.262 4.881 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.055 2.312 5.950 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.435 2.867 6.323 1.00 0.00 H new ATOM 0 HG SER A 3 5.336 1.569 8.044 1.00 0.00 H new ATOM 49 N GLU A 4 6.227 1.661 3.242 1.00 0.00 N ATOM 50 CA GLU A 4 6.765 2.295 2.046 1.00 0.00 C ATOM 51 C GLU A 4 6.242 1.594 0.804 1.00 0.00 C ATOM 52 O GLU A 4 6.054 2.209 -0.244 1.00 0.00 O ATOM 53 CB GLU A 4 8.292 2.255 2.067 1.00 0.00 C ATOM 54 CG GLU A 4 8.791 2.527 3.490 1.00 0.00 C ATOM 55 CD GLU A 4 9.025 1.212 4.211 1.00 0.00 C ATOM 56 OE1 GLU A 4 10.071 0.628 4.002 1.00 0.00 O ATOM 57 OE2 GLU A 4 8.156 0.806 4.958 1.00 0.00 O1- ATOM 0 H GLU A 4 6.863 1.020 3.717 1.00 0.00 H new ATOM 0 HA GLU A 4 6.442 3.336 2.027 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.646 1.282 1.726 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.695 2.999 1.380 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.715 3.104 3.457 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.060 3.126 4.034 1.00 0.00 H new ATOM 64 N LEU A 5 6.021 0.302 0.933 1.00 0.00 N ATOM 65 CA LEU A 5 5.511 -0.495 -0.169 1.00 0.00 C ATOM 66 C LEU A 5 4.039 -0.182 -0.444 1.00 0.00 C ATOM 67 O LEU A 5 3.625 -0.032 -1.594 1.00 0.00 O ATOM 68 CB LEU A 5 5.675 -1.986 0.145 1.00 0.00 C ATOM 69 CG LEU A 5 6.987 -2.205 0.902 1.00 0.00 C ATOM 70 CD1 LEU A 5 7.202 -3.696 1.148 1.00 0.00 C ATOM 71 CD2 LEU A 5 8.155 -1.647 0.082 1.00 0.00 C ATOM 0 H LEU A 5 6.187 -0.222 1.792 1.00 0.00 H new ATOM 0 HA LEU A 5 6.085 -0.245 -1.061 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.834 -2.338 0.743 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.674 -2.566 -0.778 1.00 0.00 H new ATOM 0 HG LEU A 5 6.936 -1.687 1.860 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.138 -3.845 1.687 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.376 -4.090 1.740 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.246 -4.220 0.193 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.088 -1.804 0.624 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.202 -2.159 -0.879 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.007 -0.580 -0.083 1.00 0.00 H new ATOM 83 N ILE A 6 3.241 -0.126 0.622 1.00 0.00 N ATOM 84 CA ILE A 6 1.805 0.121 0.487 1.00 0.00 C ATOM 85 C ILE A 6 1.502 1.446 -0.212 1.00 0.00 C ATOM 86 O ILE A 6 0.612 1.503 -1.056 1.00 0.00 O ATOM 87 CB ILE A 6 1.130 0.080 1.868 1.00 0.00 C ATOM 88 CG1 ILE A 6 -0.374 0.332 1.721 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.726 1.149 2.784 1.00 0.00 C ATOM 90 CD1 ILE A 6 -1.071 0.024 3.049 1.00 0.00 C ATOM 0 H ILE A 6 3.561 -0.247 1.583 1.00 0.00 H new ATOM 0 HA ILE A 6 1.399 -0.671 -0.142 1.00 0.00 H new ATOM 0 HB ILE A 6 1.299 -0.904 2.305 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.554 1.368 1.434 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.784 -0.294 0.928 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.238 1.107 3.758 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.794 0.970 2.906 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.572 2.134 2.343 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.142 0.202 2.948 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.900 -1.019 3.316 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.668 0.669 3.830 1.00 0.00 H new ATOM 102 N VAL A 7 2.210 2.510 0.144 1.00 0.00 N ATOM 103 CA VAL A 7 1.949 3.805 -0.462 1.00 0.00 C ATOM 104 C VAL A 7 1.988 3.720 -1.985 1.00 0.00 C ATOM 105 O VAL A 7 1.187 4.354 -2.671 1.00 0.00 O ATOM 106 CB VAL A 7 2.961 4.836 0.043 1.00 0.00 C ATOM 107 CG1 VAL A 7 2.558 5.323 1.439 1.00 0.00 C ATOM 108 CG2 VAL A 7 4.356 4.211 0.122 1.00 0.00 C ATOM 0 H VAL A 7 2.957 2.502 0.838 1.00 0.00 H new ATOM 0 HA VAL A 7 0.947 4.121 -0.171 1.00 0.00 H new ATOM 0 HB VAL A 7 2.975 5.676 -0.652 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.283 6.057 1.792 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.570 5.782 1.393 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.534 4.477 2.126 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.068 4.954 0.482 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.337 3.364 0.808 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.658 3.869 -0.868 1.00 0.00 H new ATOM 118 N HIS A 8 2.900 2.921 -2.508 1.00 0.00 N ATOM 119 CA HIS A 8 2.995 2.758 -3.952 1.00 0.00 C ATOM 120 C HIS A 8 1.846 1.886 -4.448 1.00 0.00 C ATOM 121 O HIS A 8 1.111 2.270 -5.358 1.00 0.00 O ATOM 122 CB HIS A 8 4.335 2.123 -4.338 1.00 0.00 C ATOM 123 CG HIS A 8 4.602 2.367 -5.799 1.00 0.00 C ATOM 124 ND1 HIS A 8 3.623 2.191 -6.761 1.00 0.00 N ATOM 125 CD2 HIS A 8 5.728 2.768 -6.478 1.00 0.00 C ATOM 126 CE1 HIS A 8 4.169 2.479 -7.955 1.00 0.00 C ATOM 127 NE2 HIS A 8 5.449 2.835 -7.841 1.00 0.00 N ATOM 0 H HIS A 8 3.576 2.382 -1.968 1.00 0.00 H new ATOM 0 HA HIS A 8 2.932 3.741 -4.418 1.00 0.00 H new ATOM 0 HB2 HIS A 8 5.138 2.547 -3.735 1.00 0.00 H new ATOM 0 HB3 HIS A 8 4.314 1.052 -4.135 1.00 0.00 H new ATOM 0 HD2 HIS A 8 6.681 2.996 -6.025 1.00 0.00 H new ATOM 0 HE1 HIS A 8 3.636 2.428 -8.893 1.00 0.00 H new ATOM 0 HE2 HIS A 8 6.087 3.100 -8.591 1.00 0.00 H new ATOM 135 N GLN A 9 1.686 0.717 -3.840 1.00 0.00 N ATOM 136 CA GLN A 9 0.612 -0.194 -4.230 1.00 0.00 C ATOM 137 C GLN A 9 -0.753 0.440 -3.980 1.00 0.00 C ATOM 138 O GLN A 9 -1.736 0.122 -4.659 1.00 0.00 O ATOM 139 CB GLN A 9 0.730 -1.497 -3.441 1.00 0.00 C ATOM 140 CG GLN A 9 1.863 -2.341 -4.030 1.00 0.00 C ATOM 141 CD GLN A 9 2.539 -3.160 -2.939 1.00 0.00 C ATOM 142 OE1 GLN A 9 2.495 -4.387 -2.966 1.00 0.00 O ATOM 143 NE2 GLN A 9 3.172 -2.552 -1.977 1.00 0.00 N ATOM 0 H GLN A 9 2.279 0.378 -3.082 1.00 0.00 H new ATOM 0 HA GLN A 9 0.705 -0.403 -5.296 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.928 -1.283 -2.391 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -0.210 -2.048 -3.483 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.468 -3.005 -4.799 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.594 -1.693 -4.513 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.208 -1.533 -1.955 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.631 -3.095 -1.246 1.00 0.00 H new ATOM 152 N ARG A 10 -0.798 1.333 -3.003 1.00 0.00 N ATOM 153 CA ARG A 10 -2.033 2.027 -2.650 1.00 0.00 C ATOM 154 C ARG A 10 -2.383 3.041 -3.728 1.00 0.00 C ATOM 155 O ARG A 10 -3.513 3.074 -4.213 1.00 0.00 O ATOM 156 CB ARG A 10 -1.860 2.749 -1.309 1.00 0.00 C ATOM 157 CG ARG A 10 -3.159 3.476 -0.923 1.00 0.00 C ATOM 158 CD ARG A 10 -4.042 2.549 -0.083 1.00 0.00 C ATOM 159 NE ARG A 10 -4.494 1.409 -0.873 1.00 0.00 N ATOM 160 CZ ARG A 10 -5.442 1.530 -1.799 1.00 0.00 C ATOM 161 NH1 ARG A 10 -5.854 0.472 -2.432 1.00 0.00 N1+ ATOM 162 NH2 ARG A 10 -5.942 2.701 -2.085 1.00 0.00 N ATOM 0 H ARG A 10 0.008 1.597 -2.437 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.837 1.296 -2.566 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.593 2.031 -0.534 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.041 3.465 -1.377 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.927 4.380 -0.361 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.693 3.787 -1.821 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.485 2.198 0.786 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.903 3.101 0.293 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.072 0.495 -0.711 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.451 -0.440 -2.217 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.580 0.554 -3.144 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.606 3.532 -1.598 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.668 2.786 -2.796 1.00 0.00 H new