USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 93 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 11 GLN : amide:sc= -0.163 X(o=-0.16,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 6.578 -3.640 5.334 1.00 0.00 N ATOM 8 CA CYS A 2 5.773 -2.751 6.214 1.00 0.00 C ATOM 9 C CYS A 2 4.668 -2.052 5.419 1.00 0.00 C ATOM 10 O CYS A 2 4.876 -1.013 4.819 1.00 0.00 O ATOM 11 CB CYS A 2 6.764 -1.728 6.766 1.00 0.00 C ATOM 12 SG CYS A 2 7.712 -2.468 8.120 1.00 0.00 S ATOM 0 HA CYS A 2 5.278 -3.311 7.007 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.438 -1.397 5.976 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.231 -0.846 7.121 1.00 0.00 H new ATOM 17 N ARG A 3 3.493 -2.614 5.417 1.00 0.00 N ATOM 18 CA ARG A 3 2.366 -1.985 4.679 1.00 0.00 C ATOM 19 C ARG A 3 1.494 -1.192 5.656 1.00 0.00 C ATOM 20 O ARG A 3 1.223 -1.629 6.758 1.00 0.00 O ATOM 21 CB ARG A 3 1.583 -3.146 4.065 1.00 0.00 C ATOM 22 CG ARG A 3 2.350 -3.705 2.863 1.00 0.00 C ATOM 23 CD ARG A 3 1.598 -4.912 2.297 1.00 0.00 C ATOM 24 NE ARG A 3 2.539 -5.535 1.323 1.00 0.00 N ATOM 25 CZ ARG A 3 2.477 -6.817 1.084 1.00 0.00 C ATOM 26 NH1 ARG A 3 1.434 -7.317 0.479 1.00 0.00 N ATOM 27 NH2 ARG A 3 3.457 -7.598 1.449 1.00 0.00 N ATOM 0 H ARG A 3 3.265 -3.485 5.896 1.00 0.00 H new ATOM 0 HA ARG A 3 2.705 -1.289 3.911 1.00 0.00 H new ATOM 0 HB2 ARG A 3 1.431 -3.929 4.808 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.595 -2.807 3.753 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.457 -2.937 2.097 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.356 -3.998 3.164 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.327 -5.613 3.086 1.00 0.00 H new ATOM 0 HD3 ARG A 3 0.672 -4.606 1.810 1.00 0.00 H new ATOM 0 HE ARG A 3 3.231 -4.960 0.843 1.00 0.00 H new ATOM 0 HH11 ARG A 3 0.669 -6.706 0.193 1.00 0.00 H new ATOM 0 HH12 ARG A 3 1.384 -8.318 0.292 1.00 0.00 H new ATOM 0 HH21 ARG A 3 4.272 -7.207 1.921 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.408 -8.599 1.262 1.00 0.00 H new ATOM 41 N TRP A 4 1.072 -0.022 5.263 1.00 0.00 N ATOM 42 CA TRP A 4 0.226 0.818 6.163 1.00 0.00 C ATOM 43 C TRP A 4 -0.614 1.798 5.341 1.00 0.00 C ATOM 44 O TRP A 4 -0.893 1.578 4.178 1.00 0.00 O ATOM 45 CB TRP A 4 1.222 1.569 7.052 1.00 0.00 C ATOM 46 CG TRP A 4 0.643 1.759 8.419 1.00 0.00 C ATOM 47 CD1 TRP A 4 -0.078 0.836 9.098 1.00 0.00 C ATOM 48 CD2 TRP A 4 0.727 2.929 9.285 1.00 0.00 C ATOM 49 NE1 TRP A 4 -0.455 1.371 10.315 1.00 0.00 N ATOM 50 CE2 TRP A 4 0.019 2.657 10.480 1.00 0.00 C ATOM 51 CE3 TRP A 4 1.339 4.189 9.148 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -0.078 3.603 11.502 1.00 0.00 C ATOM 53 CZ3 TRP A 4 1.245 5.142 10.174 1.00 0.00 C ATOM 54 CH2 TRP A 4 0.537 4.848 11.349 1.00 0.00 C ATOM 0 H TRP A 4 1.277 0.392 4.353 1.00 0.00 H new ATOM 0 HA TRP A 4 -0.474 0.222 6.749 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.156 1.011 7.118 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.459 2.537 6.610 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.319 -0.156 8.746 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.016 0.875 11.008 1.00 0.00 H new ATOM 0 HE3 TRP A 4 1.885 4.424 8.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.625 3.374 12.405 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 1.719 6.105 10.059 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.467 5.585 12.136 1.00 0.00 H new ATOM 65 N LEU A 5 -1.024 2.873 5.950 1.00 0.00 N ATOM 66 CA LEU A 5 -1.855 3.885 5.227 1.00 0.00 C ATOM 67 C LEU A 5 -0.972 4.743 4.320 1.00 0.00 C ATOM 68 O LEU A 5 -0.011 4.271 3.742 1.00 0.00 O ATOM 69 CB LEU A 5 -2.522 4.718 6.335 1.00 0.00 C ATOM 70 CG LEU A 5 -1.460 5.368 7.233 1.00 0.00 C ATOM 71 CD1 LEU A 5 -1.569 6.893 7.152 1.00 0.00 C ATOM 72 CD2 LEU A 5 -1.689 4.937 8.683 1.00 0.00 C ATOM 0 H LEU A 5 -0.820 3.100 6.923 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.601 3.430 4.576 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.151 5.489 5.890 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.173 4.082 6.934 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.472 5.053 6.897 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.812 7.346 7.792 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.414 7.215 6.122 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.559 7.205 7.484 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.936 5.397 9.323 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.681 5.254 9.004 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.613 3.852 8.756 1.00 0.00 H new ATOM 84 N ARG A 6 -1.297 5.993 4.181 1.00 0.00 N ATOM 85 CA ARG A 6 -0.490 6.889 3.298 1.00 0.00 C ATOM 86 C ARG A 6 0.926 7.064 3.866 1.00 0.00 C ATOM 87 O ARG A 6 1.813 7.561 3.198 1.00 0.00 O ATOM 88 CB ARG A 6 -1.230 8.231 3.316 1.00 0.00 C ATOM 89 CG ARG A 6 -2.230 8.297 2.158 1.00 0.00 C ATOM 90 CD ARG A 6 -2.540 9.761 1.834 1.00 0.00 C ATOM 91 NE ARG A 6 -3.661 10.129 2.742 1.00 0.00 N ATOM 92 CZ ARG A 6 -3.412 10.490 3.971 1.00 0.00 C ATOM 93 NH1 ARG A 6 -2.836 11.637 4.211 1.00 0.00 N ATOM 94 NH2 ARG A 6 -3.740 9.705 4.959 1.00 0.00 N ATOM 0 H ARG A 6 -2.090 6.440 4.641 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.386 6.485 2.291 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.752 8.354 4.265 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.515 9.050 3.237 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.819 7.798 1.280 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.146 7.770 2.424 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.670 10.395 2.004 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.823 9.882 0.788 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.623 10.099 2.404 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.581 12.251 3.438 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.642 11.919 5.172 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.191 8.810 4.771 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.546 9.986 5.920 1.00 0.00 H new ATOM 108 N GLY A 7 1.154 6.636 5.081 1.00 0.00 N ATOM 109 CA GLY A 7 2.518 6.760 5.673 1.00 0.00 C ATOM 110 C GLY A 7 3.480 5.851 4.899 1.00 0.00 C ATOM 111 O GLY A 7 4.677 6.042 4.909 1.00 0.00 O ATOM 0 H GLY A 7 0.455 6.207 5.687 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.857 7.795 5.625 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.499 6.479 6.726 1.00 0.00 H new ATOM 115 N ASP A 8 2.951 4.875 4.203 1.00 0.00 N ATOM 116 CA ASP A 8 3.808 3.954 3.390 1.00 0.00 C ATOM 117 C ASP A 8 4.819 3.180 4.260 1.00 0.00 C ATOM 118 O ASP A 8 4.491 2.698 5.327 1.00 0.00 O ATOM 119 CB ASP A 8 4.520 4.873 2.392 1.00 0.00 C ATOM 120 CG ASP A 8 4.683 4.142 1.057 1.00 0.00 C ATOM 121 OD1 ASP A 8 3.685 3.953 0.383 1.00 0.00 O ATOM 122 OD2 ASP A 8 5.804 3.782 0.735 1.00 0.00 O ATOM 0 H ASP A 8 1.952 4.674 4.163 1.00 0.00 H new ATOM 0 HA ASP A 8 3.215 3.183 2.897 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.946 5.789 2.250 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.495 5.165 2.781 1.00 0.00 H new ATOM 127 N TRP A 9 6.042 3.035 3.791 1.00 0.00 N ATOM 128 CA TRP A 9 7.074 2.264 4.560 1.00 0.00 C ATOM 129 C TRP A 9 7.694 3.125 5.666 1.00 0.00 C ATOM 130 O TRP A 9 8.689 3.793 5.461 1.00 0.00 O ATOM 131 CB TRP A 9 8.132 1.900 3.521 1.00 0.00 C ATOM 132 CG TRP A 9 8.095 0.417 3.311 1.00 0.00 C ATOM 133 CD1 TRP A 9 8.930 -0.480 3.884 1.00 0.00 C ATOM 134 CD2 TRP A 9 7.158 -0.358 2.508 1.00 0.00 C ATOM 135 NE1 TRP A 9 8.587 -1.750 3.455 1.00 0.00 N ATOM 136 CE2 TRP A 9 7.501 -1.726 2.606 1.00 0.00 C ATOM 137 CE3 TRP A 9 6.065 -0.007 1.704 1.00 0.00 C ATOM 138 CZ2 TRP A 9 6.783 -2.709 1.929 1.00 0.00 C ATOM 139 CZ3 TRP A 9 5.336 -0.994 1.022 1.00 0.00 C ATOM 140 CH2 TRP A 9 5.697 -2.342 1.132 1.00 0.00 C ATOM 0 H TRP A 9 6.368 3.420 2.905 1.00 0.00 H new ATOM 0 HA TRP A 9 6.647 1.390 5.052 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.938 2.421 2.583 1.00 0.00 H new ATOM 0 HB3 TRP A 9 9.120 2.211 3.860 1.00 0.00 H new ATOM 0 HD1 TRP A 9 9.734 -0.243 4.566 1.00 0.00 H new ATOM 0 HE1 TRP A 9 9.078 -2.600 3.733 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.781 1.031 1.608 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.064 -3.748 2.020 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 4.492 -0.712 0.409 1.00 0.00 H new ATOM 0 HH2 TRP A 9 5.136 -3.097 0.601 1.00 0.00 H new ATOM 151 N ARG A 10 7.113 3.115 6.835 1.00 0.00 N ATOM 152 CA ARG A 10 7.660 3.934 7.960 1.00 0.00 C ATOM 153 C ARG A 10 8.877 3.263 8.615 1.00 0.00 C ATOM 154 O ARG A 10 9.393 2.275 8.133 1.00 0.00 O ATOM 155 CB ARG A 10 6.504 4.042 8.947 1.00 0.00 C ATOM 156 CG ARG A 10 5.557 5.141 8.474 1.00 0.00 C ATOM 157 CD ARG A 10 6.106 6.494 8.918 1.00 0.00 C ATOM 158 NE ARG A 10 5.666 6.628 10.332 1.00 0.00 N ATOM 159 CZ ARG A 10 6.552 6.759 11.280 1.00 0.00 C ATOM 160 NH1 ARG A 10 7.434 7.717 11.218 1.00 0.00 N ATOM 161 NH2 ARG A 10 6.558 5.928 12.286 1.00 0.00 N ATOM 0 H ARG A 10 6.279 2.573 7.062 1.00 0.00 H new ATOM 0 HA ARG A 10 8.014 4.907 7.618 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.975 3.091 9.015 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.879 4.270 9.945 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.459 5.112 7.389 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.561 4.984 8.889 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.192 6.528 8.835 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.714 7.303 8.302 1.00 0.00 H new ATOM 0 HE ARG A 10 4.672 6.617 10.560 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.431 8.363 10.429 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.127 7.821 11.959 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.870 5.176 12.331 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.251 6.030 13.028 1.00 0.00 H new ATOM 175 N GLN A 11 9.333 3.807 9.721 1.00 0.00 N ATOM 176 CA GLN A 11 10.515 3.223 10.430 1.00 0.00 C ATOM 177 C GLN A 11 10.114 1.953 11.187 1.00 0.00 C ATOM 178 O GLN A 11 9.601 2.014 12.288 1.00 0.00 O ATOM 179 CB GLN A 11 10.955 4.305 11.420 1.00 0.00 C ATOM 180 CG GLN A 11 12.002 5.210 10.771 1.00 0.00 C ATOM 181 CD GLN A 11 11.309 6.215 9.849 1.00 0.00 C ATOM 182 OE1 GLN A 11 11.164 5.972 8.669 1.00 0.00 O ATOM 183 NE2 GLN A 11 10.872 7.342 10.342 1.00 0.00 N ATOM 0 H GLN A 11 8.934 4.635 10.164 1.00 0.00 H new ATOM 0 HA GLN A 11 11.309 2.945 9.737 1.00 0.00 H new ATOM 0 HB2 GLN A 11 10.094 4.896 11.732 1.00 0.00 H new ATOM 0 HB3 GLN A 11 11.367 3.843 12.317 1.00 0.00 H new ATOM 0 HG2 GLN A 11 12.569 5.736 11.539 1.00 0.00 H new ATOM 0 HG3 GLN A 11 12.714 4.611 10.203 1.00 0.00 H new ATOM 0 HE21 GLN A 11 10.994 7.546 11.334 1.00 0.00 H new ATOM 0 HE22 GLN A 11 10.409 8.018 9.735 1.00 0.00 H new ATOM 192 N CYS A 12 10.345 0.807 10.610 1.00 0.00 N ATOM 193 CA CYS A 12 9.981 -0.465 11.301 1.00 0.00 C ATOM 194 C CYS A 12 11.128 -0.937 12.203 1.00 0.00 C ATOM 195 O CYS A 12 10.927 -1.231 13.364 1.00 0.00 O ATOM 196 CB CYS A 12 9.708 -1.457 10.174 1.00 0.00 C ATOM 197 SG CYS A 12 8.267 -0.883 9.240 1.00 0.00 S ATOM 0 H CYS A 12 10.770 0.694 9.690 1.00 0.00 H new ATOM 0 HA CYS A 12 9.116 -0.353 11.954 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.576 -1.536 9.520 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.524 -2.451 10.581 1.00 0.00 H new