USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 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 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc=-0.00757 K(o=-0.0076,f=-0.85) USER MOD Single : A 5 CYS SG : rot -165:sc= 1.87 USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -1.23 K(o=-1.2,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.820 -10.974 -6.766 1.00 0.00 N ATOM 2 CA CYS A 1 -3.756 -9.532 -6.396 1.00 0.00 C ATOM 3 C CYS A 1 -2.633 -9.315 -5.378 1.00 0.00 C ATOM 4 O CYS A 1 -2.353 -10.165 -4.557 1.00 0.00 O ATOM 5 CB CYS A 1 -5.090 -9.104 -5.785 1.00 0.00 C ATOM 6 SG CYS A 1 -5.600 -8.907 -4.060 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.583 -11.121 -7.457 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.913 -11.266 -7.183 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.009 -11.542 -5.916 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.557 -8.936 -7.287 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.293 -8.133 -6.237 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.813 -9.806 -6.200 1.00 0.00 H new ATOM 0 HG CYS A 1 -6.840 -8.519 -4.016 1.00 0.00 H new ATOM 13 N ARG A 2 -1.988 -8.181 -5.426 1.00 0.00 N ATOM 14 CA ARG A 2 -0.882 -7.910 -4.464 1.00 0.00 C ATOM 15 C ARG A 2 -0.922 -6.438 -4.051 1.00 0.00 C ATOM 16 O ARG A 2 -0.378 -5.583 -4.721 1.00 0.00 O ATOM 17 CB ARG A 2 0.474 -8.205 -5.119 1.00 0.00 C ATOM 18 CG ARG A 2 0.350 -9.357 -6.123 1.00 0.00 C ATOM 19 CD ARG A 2 1.414 -9.197 -7.210 1.00 0.00 C ATOM 20 NE ARG A 2 1.226 -7.887 -7.896 1.00 0.00 N ATOM 21 CZ ARG A 2 1.811 -7.656 -9.041 1.00 0.00 C ATOM 22 NH1 ARG A 2 2.615 -8.545 -9.560 1.00 0.00 N ATOM 23 NH2 ARG A 2 1.593 -6.530 -9.666 1.00 0.00 N ATOM 0 H ARG A 2 -2.179 -7.431 -6.090 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.008 -8.550 -3.591 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.841 -7.312 -5.625 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.206 -8.461 -4.353 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.474 -10.313 -5.614 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.645 -9.360 -6.569 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.410 -9.250 -6.770 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.339 -10.012 -7.930 1.00 0.00 H new ATOM 0 HE ARG A 2 0.639 -7.169 -7.470 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.788 -9.423 -9.071 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.070 -8.361 -10.454 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.968 -5.834 -9.260 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.048 -6.347 -10.560 1.00 0.00 H new ATOM 37 N GLN A 3 -1.554 -6.131 -2.952 1.00 0.00 N ATOM 38 CA GLN A 3 -1.616 -4.710 -2.508 1.00 0.00 C ATOM 39 C GLN A 3 -0.563 -4.474 -1.426 1.00 0.00 C ATOM 40 O GLN A 3 -0.881 -4.128 -0.307 1.00 0.00 O ATOM 41 CB GLN A 3 -3.008 -4.402 -1.949 1.00 0.00 C ATOM 42 CG GLN A 3 -3.492 -3.060 -2.502 1.00 0.00 C ATOM 43 CD GLN A 3 -4.498 -2.433 -1.536 1.00 0.00 C ATOM 44 OE1 GLN A 3 -5.091 -3.118 -0.727 1.00 0.00 O ATOM 45 NE2 GLN A 3 -4.719 -1.147 -1.588 1.00 0.00 N ATOM 0 H GLN A 3 -2.028 -6.799 -2.345 1.00 0.00 H new ATOM 0 HA GLN A 3 -1.421 -4.055 -3.357 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.705 -5.194 -2.223 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.976 -4.369 -0.860 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.645 -2.389 -2.645 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.954 -3.204 -3.479 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.221 -0.571 -2.267 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.389 -0.718 -0.950 1.00 0.00 H new ATOM 63 N CYS A 5 1.473 -2.055 -0.604 1.00 0.00 N ATOM 64 CA CYS A 5 1.886 -0.624 -0.701 1.00 0.00 C ATOM 65 C CYS A 5 1.807 -0.169 -2.160 1.00 0.00 C ATOM 66 O CYS A 5 2.810 0.009 -2.822 1.00 0.00 O ATOM 67 CB CYS A 5 3.319 -0.462 -0.190 1.00 0.00 C ATOM 68 SG CYS A 5 4.536 0.847 0.107 1.00 0.00 S ATOM 0 HA CYS A 5 1.218 -0.014 -0.092 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.265 -0.944 0.786 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.869 -1.135 -0.848 1.00 0.00 H new ATOM 0 HG CYS A 5 5.714 0.318 0.257 1.00 0.00 H new ATOM 73 N SER A 6 0.618 0.019 -2.666 1.00 0.00 N ATOM 74 CA SER A 6 0.470 0.462 -4.081 1.00 0.00 C ATOM 75 C SER A 6 -0.014 1.914 -4.117 1.00 0.00 C ATOM 76 O SER A 6 -0.248 2.474 -5.169 1.00 0.00 O ATOM 77 CB SER A 6 -0.546 -0.436 -4.791 1.00 0.00 C ATOM 0 H SER A 6 -0.257 -0.115 -2.160 1.00 0.00 H new ATOM 0 HA SER A 6 1.433 0.392 -4.587 1.00 0.00 H new ATOM 82 N PHE A 7 -0.172 2.529 -2.975 1.00 0.00 N ATOM 83 CA PHE A 7 -0.644 3.944 -2.954 1.00 0.00 C ATOM 84 C PHE A 7 0.338 4.811 -2.153 1.00 0.00 C ATOM 85 O PHE A 7 0.298 6.024 -2.212 1.00 0.00 O ATOM 86 CB PHE A 7 -2.041 4.008 -2.322 1.00 0.00 C ATOM 87 CG PHE A 7 -1.938 3.971 -0.814 1.00 0.00 C ATOM 88 CD1 PHE A 7 -1.679 5.148 -0.101 1.00 0.00 C ATOM 89 CD2 PHE A 7 -2.108 2.761 -0.129 1.00 0.00 C ATOM 90 CE1 PHE A 7 -1.589 5.117 1.295 1.00 0.00 C ATOM 91 CE2 PHE A 7 -2.017 2.730 1.268 1.00 0.00 C ATOM 92 CZ PHE A 7 -1.758 3.908 1.981 1.00 0.00 C ATOM 0 H PHE A 7 0.004 2.115 -2.060 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.695 4.324 -3.974 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -2.548 4.920 -2.636 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.645 3.171 -2.673 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.549 6.081 -0.629 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.309 1.853 -0.678 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.389 6.026 1.843 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.147 1.797 1.796 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.689 3.884 3.059 1.00 0.00 H new ATOM 102 N GLY A 8 1.217 4.201 -1.406 1.00 0.00 N ATOM 103 CA GLY A 8 2.194 4.994 -0.606 1.00 0.00 C ATOM 104 C GLY A 8 3.158 5.718 -1.548 1.00 0.00 C ATOM 105 O GLY A 8 3.271 5.369 -2.706 1.00 0.00 O ATOM 0 H GLY A 8 1.301 3.189 -1.315 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.668 5.716 0.018 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.749 4.338 0.065 1.00 0.00 H new ATOM 109 N PRO A 9 3.824 6.712 -1.020 1.00 0.00 N ATOM 110 CA PRO A 9 4.793 7.514 -1.787 1.00 0.00 C ATOM 111 C PRO A 9 6.118 6.759 -1.934 1.00 0.00 C ATOM 112 O PRO A 9 6.922 7.060 -2.793 1.00 0.00 O ATOM 113 CB PRO A 9 4.972 8.771 -0.932 1.00 0.00 C ATOM 114 CG PRO A 9 4.561 8.383 0.509 1.00 0.00 C ATOM 115 CD PRO A 9 3.676 7.127 0.391 1.00 0.00 C ATOM 0 HA PRO A 9 4.459 7.737 -2.800 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.005 9.116 -0.961 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.353 9.586 -1.306 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.440 8.182 1.122 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.017 9.197 0.989 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.004 6.343 1.073 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.637 7.347 0.635 1.00 0.00 H new ATOM 123 N PHE A 10 6.353 5.784 -1.100 1.00 0.00 N ATOM 124 CA PHE A 10 7.628 5.018 -1.194 1.00 0.00 C ATOM 125 C PHE A 10 7.352 3.631 -1.778 1.00 0.00 C ATOM 126 O PHE A 10 7.447 3.422 -2.971 1.00 0.00 O ATOM 127 CB PHE A 10 8.241 4.875 0.198 1.00 0.00 C ATOM 128 CG PHE A 10 9.294 5.938 0.392 1.00 0.00 C ATOM 129 CD1 PHE A 10 8.930 7.204 0.864 1.00 0.00 C ATOM 130 CD2 PHE A 10 10.634 5.658 0.099 1.00 0.00 C ATOM 131 CE1 PHE A 10 9.907 8.192 1.044 1.00 0.00 C ATOM 132 CE2 PHE A 10 11.610 6.646 0.278 1.00 0.00 C ATOM 133 CZ PHE A 10 11.246 7.912 0.751 1.00 0.00 C ATOM 0 H PHE A 10 5.719 5.485 -0.359 1.00 0.00 H new ATOM 0 HA PHE A 10 8.323 5.551 -1.843 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.467 4.970 0.960 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.682 3.885 0.314 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.896 7.420 1.090 1.00 0.00 H new ATOM 0 HD2 PHE A 10 10.915 4.681 -0.265 1.00 0.00 H new ATOM 0 HE1 PHE A 10 9.627 9.169 1.409 1.00 0.00 H new ATOM 0 HE2 PHE A 10 12.644 6.431 0.051 1.00 0.00 H new ATOM 0 HZ PHE A 10 11.999 8.673 0.890 1.00 0.00 H new ATOM 155 N PHE A 12 7.603 0.527 0.662 1.00 0.00 N ATOM 156 CA PHE A 12 8.226 -0.504 1.544 1.00 0.00 C ATOM 157 C PHE A 12 7.401 -0.674 2.823 1.00 0.00 C ATOM 158 O PHE A 12 7.801 -1.359 3.742 1.00 0.00 O ATOM 159 CB PHE A 12 9.655 -0.084 1.905 1.00 0.00 C ATOM 160 CG PHE A 12 9.620 1.051 2.899 1.00 0.00 C ATOM 161 CD1 PHE A 12 9.397 2.358 2.456 1.00 0.00 C ATOM 162 CD2 PHE A 12 9.816 0.798 4.261 1.00 0.00 C ATOM 163 CE1 PHE A 12 9.369 3.414 3.375 1.00 0.00 C ATOM 164 CE2 PHE A 12 9.787 1.853 5.182 1.00 0.00 C ATOM 165 CZ PHE A 12 9.563 3.162 4.738 1.00 0.00 C ATOM 0 HA PHE A 12 8.252 -1.454 1.010 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.197 -0.931 2.326 1.00 0.00 H new ATOM 0 HB3 PHE A 12 10.191 0.224 1.007 1.00 0.00 H new ATOM 0 HD1 PHE A 12 9.246 2.553 1.405 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.990 -0.212 4.603 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.198 4.424 3.032 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.937 1.657 6.233 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.540 3.977 5.447 1.00 0.00 H new ATOM 175 N VAL A 13 6.252 -0.062 2.888 1.00 0.00 N ATOM 176 CA VAL A 13 5.404 -0.201 4.106 1.00 0.00 C ATOM 177 C VAL A 13 4.380 -1.319 3.887 1.00 0.00 C ATOM 178 O VAL A 13 4.150 -2.141 4.751 1.00 0.00 O ATOM 179 CB VAL A 13 4.674 1.116 4.378 1.00 0.00 C ATOM 180 CG1 VAL A 13 3.899 1.008 5.692 1.00 0.00 C ATOM 181 CG2 VAL A 13 5.695 2.251 4.480 1.00 0.00 C ATOM 0 H VAL A 13 5.863 0.528 2.152 1.00 0.00 H new ATOM 0 HA VAL A 13 6.034 -0.446 4.961 1.00 0.00 H new ATOM 0 HB VAL A 13 3.980 1.322 3.563 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.379 1.946 5.886 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.173 0.198 5.620 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.592 0.802 6.508 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.177 3.190 4.674 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.389 2.044 5.295 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.248 2.328 3.544 1.00 0.00 H new ATOM 191 N CYS A 14 3.766 -1.358 2.734 1.00 0.00 N ATOM 192 CA CYS A 14 2.759 -2.426 2.461 1.00 0.00 C ATOM 193 C CYS A 14 1.485 -2.142 3.261 1.00 0.00 C ATOM 194 O CYS A 14 1.520 -1.974 4.463 1.00 0.00 O ATOM 195 CB CYS A 14 3.331 -3.781 2.879 1.00 0.00 C ATOM 196 SG CYS A 14 2.791 -5.021 1.676 1.00 0.00 S ATOM 0 H CYS A 14 3.917 -0.698 1.971 1.00 0.00 H new ATOM 0 HA CYS A 14 2.524 -2.442 1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.419 -3.738 2.918 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.987 -4.046 3.879 1.00 0.00 H new ATOM 0 HG CYS A 14 3.267 -6.184 2.008 1.00 0.00 H new ATOM 214 N GLY A 16 -1.661 -4.015 2.606 1.00 0.00 N ATOM 215 CA GLY A 16 -2.374 -5.312 2.795 1.00 0.00 C ATOM 216 C GLY A 16 -2.444 -6.060 1.462 1.00 0.00 C ATOM 217 O GLY A 16 -1.485 -6.118 0.721 1.00 0.00 O ATOM 0 HA2 GLY A 16 -1.855 -5.919 3.537 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.379 -5.133 3.176 1.00 0.00 H new ATOM 221 N ASN A 17 -3.574 -6.635 1.153 1.00 0.00 N ATOM 222 CA ASN A 17 -3.707 -7.378 -0.133 1.00 0.00 C ATOM 223 C ASN A 17 -5.074 -7.078 -0.751 1.00 0.00 C ATOM 224 O ASN A 17 -6.061 -6.939 -0.055 1.00 0.00 O ATOM 225 CB ASN A 17 -3.582 -8.881 0.127 1.00 0.00 C ATOM 226 CG ASN A 17 -4.500 -9.281 1.282 1.00 0.00 C ATOM 227 OD1 ASN A 17 -4.043 -9.527 2.380 1.00 0.00 O ATOM 228 ND2 ASN A 17 -5.786 -9.356 1.079 1.00 0.00 N ATOM 0 H ASN A 17 -4.411 -6.623 1.735 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.919 -7.064 -0.818 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.847 -9.439 -0.771 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.549 -9.134 0.366 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.408 -9.621 1.842 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.170 -9.149 0.157 1.00 0.00 H new