USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=4 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+ -107:sc= 0.0626 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 5 CYS SG : rot -16:sc= 0.507 USER MOD Single : A 14 CYS SG : rot -159:sc= -4.43! USER MOD Single : A 17 ASN : amide:sc= -0.238 K(o=-0.24,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -7.471 -10.725 -4.620 1.00 0.00 N ATOM 2 CA CYS A 1 -6.906 -9.347 -4.555 1.00 0.00 C ATOM 3 C CYS A 1 -5.477 -9.405 -4.012 1.00 0.00 C ATOM 4 O CYS A 1 -5.071 -10.379 -3.407 1.00 0.00 O ATOM 5 CB CYS A 1 -7.767 -8.484 -3.631 1.00 0.00 C ATOM 6 SG CYS A 1 -7.738 -6.674 -3.667 1.00 0.00 S ATOM 0 H1 CYS A 1 -7.520 -11.034 -5.612 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.861 -11.376 -4.085 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.426 -10.728 -4.209 1.00 0.00 H new ATOM 0 HA CYS A 1 -6.898 -8.912 -5.555 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -8.801 -8.781 -3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.518 -8.778 -2.611 1.00 0.00 H new ATOM 0 HG CYS A 1 -8.567 -6.209 -2.780 1.00 0.00 H new ATOM 13 N ARG A 2 -4.712 -8.369 -4.221 1.00 0.00 N ATOM 14 CA ARG A 2 -3.310 -8.363 -3.715 1.00 0.00 C ATOM 15 C ARG A 2 -3.153 -7.254 -2.673 1.00 0.00 C ATOM 16 O ARG A 2 -3.955 -6.345 -2.595 1.00 0.00 O ATOM 17 CB ARG A 2 -2.340 -8.106 -4.874 1.00 0.00 C ATOM 18 CG ARG A 2 -2.827 -8.828 -6.134 1.00 0.00 C ATOM 19 CD ARG A 2 -3.041 -7.810 -7.257 1.00 0.00 C ATOM 20 NE ARG A 2 -4.250 -6.989 -6.964 1.00 0.00 N ATOM 21 CZ ARG A 2 -5.175 -6.837 -7.873 1.00 0.00 C ATOM 22 NH1 ARG A 2 -5.483 -7.829 -8.663 1.00 0.00 N ATOM 23 NH2 ARG A 2 -5.788 -5.693 -7.995 1.00 0.00 N ATOM 0 H ARG A 2 -4.997 -7.526 -4.720 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.087 -9.330 -3.264 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.264 -7.036 -5.065 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.342 -8.454 -4.608 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.097 -9.577 -6.442 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.757 -9.357 -5.926 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.166 -7.167 -7.350 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.161 -8.325 -8.210 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.355 -6.545 -6.052 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.001 -8.723 -8.570 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.206 -7.710 -9.373 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.545 -4.916 -7.380 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.510 -5.575 -8.705 1.00 0.00 H new ATOM 37 N GLN A 3 -2.127 -7.321 -1.871 1.00 0.00 N ATOM 38 CA GLN A 3 -1.923 -6.270 -0.836 1.00 0.00 C ATOM 39 C GLN A 3 -0.456 -5.838 -0.826 1.00 0.00 C ATOM 40 O GLN A 3 0.387 -6.515 -0.277 1.00 0.00 O ATOM 41 CB GLN A 3 -2.298 -6.828 0.537 1.00 0.00 C ATOM 42 CG GLN A 3 -1.687 -8.220 0.705 1.00 0.00 C ATOM 43 CD GLN A 3 -1.862 -8.684 2.151 1.00 0.00 C ATOM 44 OE1 GLN A 3 -2.775 -8.258 2.831 1.00 0.00 O ATOM 45 NE2 GLN A 3 -1.020 -9.545 2.654 1.00 0.00 N ATOM 0 H GLN A 3 -1.422 -8.058 -1.888 1.00 0.00 H new ATOM 0 HA GLN A 3 -2.552 -5.410 -1.065 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.938 -6.164 1.322 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.382 -6.880 0.637 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.168 -8.924 0.026 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -0.629 -8.198 0.445 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -0.254 -9.902 2.083 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -1.128 -9.861 3.618 1.00 0.00 H new ATOM 63 N CYS A 5 2.305 -2.017 -1.727 1.00 0.00 N ATOM 64 CA CYS A 5 2.317 -0.526 -1.738 1.00 0.00 C ATOM 65 C CYS A 5 1.672 -0.026 -3.033 1.00 0.00 C ATOM 66 O CYS A 5 2.246 -0.120 -4.100 1.00 0.00 O ATOM 67 CB CYS A 5 3.761 -0.024 -1.657 1.00 0.00 C ATOM 68 SG CYS A 5 4.563 0.938 -2.965 1.00 0.00 S ATOM 0 HA CYS A 5 1.757 -0.150 -0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.826 0.578 -0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.383 -0.905 -1.499 1.00 0.00 H new ATOM 0 HG CYS A 5 3.875 0.836 -4.063 1.00 0.00 H new ATOM 73 N SER A 6 0.482 0.502 -2.950 1.00 0.00 N ATOM 74 CA SER A 6 -0.197 1.004 -4.176 1.00 0.00 C ATOM 75 C SER A 6 -0.047 2.524 -4.262 1.00 0.00 C ATOM 76 O SER A 6 0.265 3.068 -5.303 1.00 0.00 O ATOM 77 CB SER A 6 -1.682 0.640 -4.122 1.00 0.00 C ATOM 0 H SER A 6 -0.049 0.607 -2.086 1.00 0.00 H new ATOM 0 HA SER A 6 0.259 0.546 -5.054 1.00 0.00 H new ATOM 82 N PHE A 7 -0.267 3.215 -3.177 1.00 0.00 N ATOM 83 CA PHE A 7 -0.136 4.700 -3.201 1.00 0.00 C ATOM 84 C PHE A 7 0.636 5.163 -1.965 1.00 0.00 C ATOM 85 O PHE A 7 0.197 4.988 -0.845 1.00 0.00 O ATOM 86 CB PHE A 7 -1.527 5.336 -3.206 1.00 0.00 C ATOM 87 CG PHE A 7 -2.183 5.128 -1.861 1.00 0.00 C ATOM 88 CD1 PHE A 7 -2.818 3.914 -1.574 1.00 0.00 C ATOM 89 CD2 PHE A 7 -2.156 6.150 -0.905 1.00 0.00 C ATOM 90 CE1 PHE A 7 -3.425 3.722 -0.327 1.00 0.00 C ATOM 91 CE2 PHE A 7 -2.765 5.957 0.342 1.00 0.00 C ATOM 92 CZ PHE A 7 -3.399 4.742 0.631 1.00 0.00 C ATOM 0 H PHE A 7 -0.531 2.816 -2.276 1.00 0.00 H new ATOM 0 HA PHE A 7 0.402 5.003 -4.099 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.450 6.401 -3.424 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.138 4.893 -3.993 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.840 3.127 -2.313 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.666 7.086 -1.128 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.914 2.785 -0.104 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.746 6.745 1.080 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.868 4.592 1.592 1.00 0.00 H new ATOM 102 N GLY A 8 1.784 5.754 -2.158 1.00 0.00 N ATOM 103 CA GLY A 8 2.584 6.230 -0.994 1.00 0.00 C ATOM 104 C GLY A 8 3.743 7.100 -1.489 1.00 0.00 C ATOM 105 O GLY A 8 3.970 7.208 -2.678 1.00 0.00 O ATOM 0 H GLY A 8 2.202 5.928 -3.072 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.952 6.801 -0.314 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.969 5.379 -0.432 1.00 0.00 H new ATOM 109 N PRO A 9 4.444 7.695 -0.556 1.00 0.00 N ATOM 110 CA PRO A 9 5.592 8.566 -0.860 1.00 0.00 C ATOM 111 C PRO A 9 6.825 7.722 -1.199 1.00 0.00 C ATOM 112 O PRO A 9 7.632 8.091 -2.029 1.00 0.00 O ATOM 113 CB PRO A 9 5.801 9.351 0.438 1.00 0.00 C ATOM 114 CG PRO A 9 5.158 8.508 1.565 1.00 0.00 C ATOM 115 CD PRO A 9 4.156 7.555 0.887 1.00 0.00 C ATOM 0 HA PRO A 9 5.425 9.216 -1.719 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.862 9.510 0.629 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.337 10.335 0.376 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.917 7.947 2.110 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.654 9.149 2.288 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.294 6.527 1.223 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.127 7.830 1.116 1.00 0.00 H new ATOM 123 N PHE A 10 6.976 6.590 -0.565 1.00 0.00 N ATOM 124 CA PHE A 10 8.155 5.725 -0.856 1.00 0.00 C ATOM 125 C PHE A 10 7.733 4.598 -1.801 1.00 0.00 C ATOM 126 O PHE A 10 7.894 4.689 -3.002 1.00 0.00 O ATOM 127 CB PHE A 10 8.684 5.129 0.450 1.00 0.00 C ATOM 128 CG PHE A 10 9.929 5.871 0.874 1.00 0.00 C ATOM 129 CD1 PHE A 10 11.024 5.954 0.007 1.00 0.00 C ATOM 130 CD2 PHE A 10 9.986 6.478 2.135 1.00 0.00 C ATOM 131 CE1 PHE A 10 12.178 6.642 0.400 1.00 0.00 C ATOM 132 CE2 PHE A 10 11.140 7.167 2.528 1.00 0.00 C ATOM 133 CZ PHE A 10 12.236 7.249 1.661 1.00 0.00 C ATOM 0 H PHE A 10 6.335 6.228 0.141 1.00 0.00 H new ATOM 0 HA PHE A 10 8.939 6.319 -1.325 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.924 5.198 1.228 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.907 4.071 0.315 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.979 5.487 -0.966 1.00 0.00 H new ATOM 0 HD2 PHE A 10 9.140 6.415 2.804 1.00 0.00 H new ATOM 0 HE1 PHE A 10 13.024 6.705 -0.269 1.00 0.00 H new ATOM 0 HE2 PHE A 10 11.184 7.635 3.500 1.00 0.00 H new ATOM 0 HZ PHE A 10 13.126 7.780 1.964 1.00 0.00 H new ATOM 155 N PHE A 12 7.100 1.005 -0.178 1.00 0.00 N ATOM 156 CA PHE A 12 7.424 -0.283 0.498 1.00 0.00 C ATOM 157 C PHE A 12 6.510 -0.457 1.714 1.00 0.00 C ATOM 158 O PHE A 12 6.723 -1.312 2.551 1.00 0.00 O ATOM 159 CB PHE A 12 8.900 -0.286 0.927 1.00 0.00 C ATOM 160 CG PHE A 12 9.067 0.406 2.262 1.00 0.00 C ATOM 161 CD1 PHE A 12 8.752 1.763 2.395 1.00 0.00 C ATOM 162 CD2 PHE A 12 9.540 -0.314 3.365 1.00 0.00 C ATOM 163 CE1 PHE A 12 8.909 2.400 3.632 1.00 0.00 C ATOM 164 CE2 PHE A 12 9.697 0.323 4.602 1.00 0.00 C ATOM 165 CZ PHE A 12 9.382 1.680 4.736 1.00 0.00 C ATOM 0 HA PHE A 12 7.262 -1.113 -0.189 1.00 0.00 H new ATOM 0 HB2 PHE A 12 9.263 -1.312 0.995 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.505 0.217 0.172 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.388 2.319 1.544 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.784 -1.361 3.262 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.665 3.447 3.735 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.061 -0.233 5.453 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.504 2.171 5.690 1.00 0.00 H new ATOM 175 N VAL A 13 5.489 0.350 1.814 1.00 0.00 N ATOM 176 CA VAL A 13 4.557 0.239 2.967 1.00 0.00 C ATOM 177 C VAL A 13 3.181 -0.195 2.465 1.00 0.00 C ATOM 178 O VAL A 13 2.467 0.565 1.841 1.00 0.00 O ATOM 179 CB VAL A 13 4.447 1.594 3.661 1.00 0.00 C ATOM 180 CG1 VAL A 13 3.472 1.492 4.835 1.00 0.00 C ATOM 181 CG2 VAL A 13 5.823 2.005 4.177 1.00 0.00 C ATOM 0 H VAL A 13 5.261 1.084 1.143 1.00 0.00 H new ATOM 0 HA VAL A 13 4.934 -0.500 3.674 1.00 0.00 H new ATOM 0 HB VAL A 13 4.082 2.338 2.954 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.395 2.460 5.329 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.490 1.193 4.468 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.835 0.750 5.546 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.751 2.972 4.674 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.184 1.259 4.885 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.518 2.077 3.341 1.00 0.00 H new ATOM 191 N CYS A 14 2.808 -1.414 2.729 1.00 0.00 N ATOM 192 CA CYS A 14 1.480 -1.904 2.265 1.00 0.00 C ATOM 193 C CYS A 14 0.376 -1.018 2.847 1.00 0.00 C ATOM 194 O CYS A 14 0.522 -0.445 3.908 1.00 0.00 O ATOM 195 CB CYS A 14 1.276 -3.347 2.730 1.00 0.00 C ATOM 196 SG CYS A 14 1.090 -4.356 1.239 1.00 0.00 S ATOM 0 H CYS A 14 3.365 -2.094 3.247 1.00 0.00 H new ATOM 0 HA CYS A 14 1.440 -1.865 1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.126 -3.686 3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.393 -3.428 3.364 1.00 0.00 H new ATOM 0 HG CYS A 14 0.486 -5.467 1.539 1.00 0.00 H new ATOM 214 N GLY A 16 -3.028 -2.170 2.748 1.00 0.00 N ATOM 215 CA GLY A 16 -4.093 -3.092 3.235 1.00 0.00 C ATOM 216 C GLY A 16 -4.459 -4.088 2.132 1.00 0.00 C ATOM 217 O GLY A 16 -3.603 -4.696 1.523 1.00 0.00 O ATOM 0 HA2 GLY A 16 -3.748 -3.626 4.120 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.974 -2.522 3.530 1.00 0.00 H new ATOM 221 N ASN A 17 -5.728 -4.261 1.873 1.00 0.00 N ATOM 222 CA ASN A 17 -6.148 -5.219 0.812 1.00 0.00 C ATOM 223 C ASN A 17 -6.721 -4.447 -0.378 1.00 0.00 C ATOM 224 O ASN A 17 -7.388 -3.444 -0.218 1.00 0.00 O ATOM 225 CB ASN A 17 -7.219 -6.160 1.370 1.00 0.00 C ATOM 226 CG ASN A 17 -8.120 -5.393 2.341 1.00 0.00 C ATOM 227 OD1 ASN A 17 -7.743 -5.138 3.467 1.00 0.00 O ATOM 228 ND2 ASN A 17 -9.303 -5.011 1.946 1.00 0.00 N ATOM 0 H ASN A 17 -6.490 -3.780 2.350 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.285 -5.800 0.487 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.814 -6.574 0.556 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.749 -7.000 1.881 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.912 -4.498 2.583 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.619 -5.226 1.000 1.00 0.00 H new