USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 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 : X 3 CYS SG : rot 180:sc= 0 USER MOD Single : X 4 SER OG : rot 180:sc= 0.0643 USER MOD Single : X 9 ASN : amide:sc= -0.361! X(o=-0.36!,f=-0.074) USER MOD Single : X 10 TYR OH : rot 180:sc= 0 USER MOD Single : X 12 HIS : no HE2:sc= 0.14 K(o=0.14,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 26 N CYS X 3 1.713 -0.281 -2.782 1.00 0.00 N ATOM 27 CA CYS X 3 1.886 0.155 -1.397 1.00 0.00 C ATOM 28 C CYS X 3 2.653 1.471 -1.311 1.00 0.00 C ATOM 29 O CYS X 3 2.681 2.118 -0.266 1.00 0.00 O ATOM 30 CB CYS X 3 2.585 -0.938 -0.595 1.00 0.00 C ATOM 31 SG CYS X 3 1.683 -2.521 -0.621 1.00 0.00 S ATOM 0 HA CYS X 3 0.899 0.333 -0.970 1.00 0.00 H new ATOM 0 HB2 CYS X 3 3.588 -1.090 -0.994 1.00 0.00 H new ATOM 0 HB3 CYS X 3 2.700 -0.608 0.437 1.00 0.00 H new ATOM 0 HG CYS X 3 2.334 -3.403 0.077 1.00 0.00 H new ATOM 36 N SER X 4 3.250 1.878 -2.423 1.00 0.00 N ATOM 37 CA SER X 4 3.979 3.132 -2.484 1.00 0.00 C ATOM 38 C SER X 4 3.000 4.301 -2.384 1.00 0.00 C ATOM 39 O SER X 4 3.362 5.406 -1.984 1.00 0.00 O ATOM 40 CB SER X 4 4.783 3.198 -3.782 1.00 0.00 C ATOM 41 OG SER X 4 4.083 2.565 -4.847 1.00 0.00 O ATOM 0 H SER X 4 3.242 1.353 -3.298 1.00 0.00 H new ATOM 0 HA SER X 4 4.675 3.195 -1.647 1.00 0.00 H new ATOM 0 HB2 SER X 4 4.980 4.239 -4.039 1.00 0.00 H new ATOM 0 HB3 SER X 4 5.750 2.716 -3.640 1.00 0.00 H new ATOM 0 HG SER X 4 4.616 2.621 -5.668 1.00 0.00 H new ATOM 47 N ASP X 5 1.750 4.026 -2.740 1.00 0.00 N ATOM 48 CA ASP X 5 0.686 5.016 -2.689 1.00 0.00 C ATOM 49 C ASP X 5 -0.014 4.933 -1.337 1.00 0.00 C ATOM 50 O ASP X 5 -0.543 3.883 -0.969 1.00 0.00 O ATOM 51 CB ASP X 5 -0.302 4.755 -3.833 1.00 0.00 C ATOM 52 CG ASP X 5 -1.370 5.825 -4.009 1.00 0.00 C ATOM 53 OD1 ASP X 5 -1.688 6.551 -3.046 1.00 0.00 O ATOM 54 OD2 ASP X 5 -1.922 5.915 -5.126 1.00 0.00 O ATOM 0 H ASP X 5 1.448 3.110 -3.072 1.00 0.00 H new ATOM 0 HA ASP X 5 1.097 6.019 -2.806 1.00 0.00 H new ATOM 0 HB2 ASP X 5 0.257 4.663 -4.764 1.00 0.00 H new ATOM 0 HB3 ASP X 5 -0.792 3.797 -3.660 1.00 0.00 H new ATOM 59 N PRO X 6 -0.017 6.039 -0.578 1.00 0.00 N ATOM 60 CA PRO X 6 -0.642 6.101 0.748 1.00 0.00 C ATOM 61 C PRO X 6 -2.116 5.709 0.722 1.00 0.00 C ATOM 62 O PRO X 6 -2.642 5.175 1.699 1.00 0.00 O ATOM 63 CB PRO X 6 -0.487 7.571 1.164 1.00 0.00 C ATOM 64 CG PRO X 6 -0.133 8.304 -0.087 1.00 0.00 C ATOM 65 CD PRO X 6 0.602 7.320 -0.946 1.00 0.00 C ATOM 0 HA PRO X 6 -0.174 5.400 1.440 1.00 0.00 H new ATOM 0 HB2 PRO X 6 -1.411 7.956 1.596 1.00 0.00 H new ATOM 0 HB3 PRO X 6 0.291 7.685 1.919 1.00 0.00 H new ATOM 0 HG2 PRO X 6 -1.027 8.671 -0.591 1.00 0.00 H new ATOM 0 HG3 PRO X 6 0.489 9.172 0.132 1.00 0.00 H new ATOM 0 HD2 PRO X 6 0.479 7.538 -2.007 1.00 0.00 H new ATOM 0 HD3 PRO X 6 1.673 7.325 -0.741 1.00 0.00 H new ATOM 73 N ARG X 7 -2.774 5.973 -0.399 1.00 0.00 N ATOM 74 CA ARG X 7 -4.186 5.649 -0.553 1.00 0.00 C ATOM 75 C ARG X 7 -4.400 4.143 -0.584 1.00 0.00 C ATOM 76 O ARG X 7 -5.253 3.621 0.123 1.00 0.00 O ATOM 77 CB ARG X 7 -4.730 6.282 -1.831 1.00 0.00 C ATOM 78 CG ARG X 7 -4.671 7.797 -1.814 1.00 0.00 C ATOM 79 CD ARG X 7 -4.993 8.382 -3.177 1.00 0.00 C ATOM 80 NE ARG X 7 -4.035 7.954 -4.193 1.00 0.00 N ATOM 81 CZ ARG X 7 -4.043 8.373 -5.455 1.00 0.00 C ATOM 82 NH1 ARG X 7 -4.936 9.273 -5.858 1.00 0.00 N ATOM 83 NH2 ARG X 7 -3.157 7.889 -6.311 1.00 0.00 N ATOM 0 H ARG X 7 -2.351 6.412 -1.217 1.00 0.00 H new ATOM 0 HA ARG X 7 -4.725 6.051 0.305 1.00 0.00 H new ATOM 0 HB2 ARG X 7 -4.161 5.911 -2.684 1.00 0.00 H new ATOM 0 HB3 ARG X 7 -5.763 5.966 -1.975 1.00 0.00 H new ATOM 0 HG2 ARG X 7 -5.376 8.181 -1.076 1.00 0.00 H new ATOM 0 HG3 ARG X 7 -3.677 8.120 -1.504 1.00 0.00 H new ATOM 0 HD2 ARG X 7 -5.997 8.079 -3.474 1.00 0.00 H new ATOM 0 HD3 ARG X 7 -4.994 9.470 -3.114 1.00 0.00 H new ATOM 0 HE ARG X 7 -3.312 7.290 -3.916 1.00 0.00 H new ATOM 0 HH11 ARG X 7 -5.619 9.645 -5.198 1.00 0.00 H new ATOM 0 HH12 ARG X 7 -4.938 9.591 -6.827 1.00 0.00 H new ATOM 0 HH21 ARG X 7 -2.473 7.198 -6.001 1.00 0.00 H new ATOM 0 HH22 ARG X 7 -3.158 8.207 -7.280 1.00 0.00 H new ATOM 97 N PHE X 8 -3.610 3.454 -1.399 1.00 0.00 N ATOM 98 CA PHE X 8 -3.708 1.998 -1.528 1.00 0.00 C ATOM 99 C PHE X 8 -3.511 1.313 -0.178 1.00 0.00 C ATOM 100 O PHE X 8 -4.126 0.287 0.098 1.00 0.00 O ATOM 101 CB PHE X 8 -2.680 1.478 -2.531 1.00 0.00 C ATOM 102 CG PHE X 8 -2.918 0.053 -2.955 1.00 0.00 C ATOM 103 CD1 PHE X 8 -4.088 -0.303 -3.608 1.00 0.00 C ATOM 104 CD2 PHE X 8 -1.974 -0.927 -2.702 1.00 0.00 C ATOM 105 CE1 PHE X 8 -4.308 -1.608 -4.002 1.00 0.00 C ATOM 106 CE2 PHE X 8 -2.188 -2.234 -3.094 1.00 0.00 C ATOM 107 CZ PHE X 8 -3.356 -2.575 -3.746 1.00 0.00 C ATOM 0 H PHE X 8 -2.891 3.879 -1.984 1.00 0.00 H new ATOM 0 HA PHE X 8 -4.708 1.762 -1.891 1.00 0.00 H new ATOM 0 HB2 PHE X 8 -2.691 2.117 -3.414 1.00 0.00 H new ATOM 0 HB3 PHE X 8 -1.685 1.556 -2.092 1.00 0.00 H new ATOM 0 HD1 PHE X 8 -4.836 0.449 -3.811 1.00 0.00 H new ATOM 0 HD2 PHE X 8 -1.059 -0.666 -2.192 1.00 0.00 H new ATOM 0 HE1 PHE X 8 -5.224 -1.872 -4.510 1.00 0.00 H new ATOM 0 HE2 PHE X 8 -1.442 -2.988 -2.891 1.00 0.00 H new ATOM 0 HZ PHE X 8 -3.525 -3.596 -4.055 1.00 0.00 H new ATOM 117 N ASN X 9 -2.656 1.890 0.660 1.00 0.00 N ATOM 118 CA ASN X 9 -2.391 1.338 1.986 1.00 0.00 C ATOM 119 C ASN X 9 -3.655 1.375 2.837 1.00 0.00 C ATOM 120 O ASN X 9 -3.924 0.457 3.609 1.00 0.00 O ATOM 121 CB ASN X 9 -1.268 2.110 2.687 1.00 0.00 C ATOM 122 CG ASN X 9 0.099 1.807 2.106 1.00 0.00 C ATOM 123 OD1 ASN X 9 0.580 0.678 2.171 1.00 0.00 O ATOM 124 ND2 ASN X 9 0.735 2.816 1.534 1.00 0.00 N ATOM 0 H ASN X 9 -2.134 2.740 0.445 1.00 0.00 H new ATOM 0 HA ASN X 9 -2.073 0.303 1.863 1.00 0.00 H new ATOM 0 HB2 ASN X 9 -1.463 3.179 2.608 1.00 0.00 H new ATOM 0 HB3 ASN X 9 -1.270 1.863 3.749 1.00 0.00 H new ATOM 0 HD21 ASN X 9 1.659 2.671 1.127 1.00 0.00 H new ATOM 0 HD22 ASN X 9 0.302 3.739 1.500 1.00 0.00 H new ATOM 131 N TYR X 10 -4.431 2.440 2.678 1.00 0.00 N ATOM 132 CA TYR X 10 -5.677 2.600 3.412 1.00 0.00 C ATOM 133 C TYR X 10 -6.777 1.760 2.766 1.00 0.00 C ATOM 134 O TYR X 10 -7.536 1.074 3.452 1.00 0.00 O ATOM 135 CB TYR X 10 -6.085 4.077 3.438 1.00 0.00 C ATOM 136 CG TYR X 10 -7.388 4.342 4.159 1.00 0.00 C ATOM 137 CD1 TYR X 10 -7.596 3.885 5.454 1.00 0.00 C ATOM 138 CD2 TYR X 10 -8.411 5.048 3.540 1.00 0.00 C ATOM 139 CE1 TYR X 10 -8.788 4.122 6.111 1.00 0.00 C ATOM 140 CE2 TYR X 10 -9.606 5.291 4.191 1.00 0.00 C ATOM 141 CZ TYR X 10 -9.789 4.826 5.475 1.00 0.00 C ATOM 142 OH TYR X 10 -10.978 5.065 6.126 1.00 0.00 O ATOM 0 H TYR X 10 -4.216 3.209 2.043 1.00 0.00 H new ATOM 0 HA TYR X 10 -5.531 2.258 4.437 1.00 0.00 H new ATOM 0 HB2 TYR X 10 -5.293 4.654 3.916 1.00 0.00 H new ATOM 0 HB3 TYR X 10 -6.169 4.439 2.413 1.00 0.00 H new ATOM 0 HD1 TYR X 10 -6.813 3.335 5.956 1.00 0.00 H new ATOM 0 HD2 TYR X 10 -8.271 5.413 2.533 1.00 0.00 H new ATOM 0 HE1 TYR X 10 -8.935 3.758 7.117 1.00 0.00 H new ATOM 0 HE2 TYR X 10 -10.392 5.842 3.696 1.00 0.00 H new ATOM 0 HH TYR X 10 -11.575 5.574 5.539 1.00 0.00 H new ATOM 152 N ASP X 11 -6.846 1.832 1.441 1.00 0.00 N ATOM 153 CA ASP X 11 -7.839 1.097 0.660 1.00 0.00 C ATOM 154 C ASP X 11 -7.664 -0.405 0.834 1.00 0.00 C ATOM 155 O ASP X 11 -8.629 -1.170 0.775 1.00 0.00 O ATOM 156 CB ASP X 11 -7.721 1.443 -0.830 1.00 0.00 C ATOM 157 CG ASP X 11 -8.094 2.881 -1.151 1.00 0.00 C ATOM 158 OD1 ASP X 11 -8.523 3.613 -0.234 1.00 0.00 O ATOM 159 OD2 ASP X 11 -7.954 3.274 -2.329 1.00 0.00 O ATOM 0 H ASP X 11 -6.216 2.401 0.876 1.00 0.00 H new ATOM 0 HA ASP X 11 -8.824 1.389 1.025 1.00 0.00 H new ATOM 0 HB2 ASP X 11 -6.697 1.260 -1.157 1.00 0.00 H new ATOM 0 HB3 ASP X 11 -8.363 0.773 -1.402 1.00 0.00 H new ATOM 164 N HIS X 12 -6.422 -0.829 1.027 1.00 0.00 N ATOM 165 CA HIS X 12 -6.112 -2.240 1.191 1.00 0.00 C ATOM 166 C HIS X 12 -5.042 -2.467 2.250 1.00 0.00 C ATOM 167 O HIS X 12 -3.879 -2.745 1.936 1.00 0.00 O ATOM 168 CB HIS X 12 -5.685 -2.851 -0.139 1.00 0.00 C ATOM 169 CG HIS X 12 -6.842 -3.341 -0.939 1.00 0.00 C ATOM 170 ND1 HIS X 12 -7.610 -4.415 -0.551 1.00 0.00 N ATOM 171 CD2 HIS X 12 -7.382 -2.888 -2.091 1.00 0.00 C ATOM 172 CE1 HIS X 12 -8.572 -4.607 -1.430 1.00 0.00 C ATOM 173 NE2 HIS X 12 -8.460 -3.693 -2.380 1.00 0.00 N ATOM 0 H HIS X 12 -5.611 -0.212 1.074 1.00 0.00 H new ATOM 0 HA HIS X 12 -7.020 -2.736 1.533 1.00 0.00 H new ATOM 0 HB2 HIS X 12 -5.136 -2.108 -0.717 1.00 0.00 H new ATOM 0 HB3 HIS X 12 -5.000 -3.678 0.048 1.00 0.00 H new ATOM 0 HD1 HIS X 12 -7.458 -4.976 0.287 1.00 0.00 H new ATOM 0 HD2 HIS X 12 -7.033 -2.050 -2.676 1.00 0.00 H new ATOM 0 HE1 HIS X 12 -9.325 -5.380 -1.383 1.00 0.00 H new ATOM 182 N PRO X 13 -5.432 -2.362 3.529 1.00 0.00 N ATOM 183 CA PRO X 13 -4.523 -2.560 4.657 1.00 0.00 C ATOM 184 C PRO X 13 -4.056 -4.009 4.782 1.00 0.00 C ATOM 185 O PRO X 13 -2.972 -4.272 5.295 1.00 0.00 O ATOM 186 CB PRO X 13 -5.362 -2.160 5.874 1.00 0.00 C ATOM 187 CG PRO X 13 -6.774 -2.350 5.445 1.00 0.00 C ATOM 188 CD PRO X 13 -6.804 -2.048 3.973 1.00 0.00 C ATOM 0 HA PRO X 13 -3.609 -1.976 4.546 1.00 0.00 H new ATOM 0 HB2 PRO X 13 -5.125 -2.780 6.738 1.00 0.00 H new ATOM 0 HB3 PRO X 13 -5.172 -1.126 6.162 1.00 0.00 H new ATOM 0 HG2 PRO X 13 -7.108 -3.369 5.641 1.00 0.00 H new ATOM 0 HG3 PRO X 13 -7.441 -1.685 5.993 1.00 0.00 H new ATOM 0 HD2 PRO X 13 -7.543 -2.657 3.453 1.00 0.00 H new ATOM 0 HD3 PRO X 13 -7.059 -1.006 3.782 1.00 0.00 H new ATOM 196 N GLU X 14 -4.877 -4.948 4.318 1.00 0.00 N ATOM 197 CA GLU X 14 -4.526 -6.363 4.396 1.00 0.00 C ATOM 198 C GLU X 14 -3.435 -6.723 3.392 1.00 0.00 C ATOM 199 O GLU X 14 -2.476 -7.415 3.737 1.00 0.00 O ATOM 200 CB GLU X 14 -5.756 -7.270 4.202 1.00 0.00 C ATOM 201 CG GLU X 14 -7.005 -6.564 3.686 1.00 0.00 C ATOM 202 CD GLU X 14 -6.900 -6.134 2.240 1.00 0.00 C ATOM 203 OE1 GLU X 14 -6.843 -7.001 1.353 1.00 0.00 O ATOM 204 OE2 GLU X 14 -6.869 -4.921 1.986 1.00 0.00 O ATOM 0 H GLU X 14 -5.782 -4.757 3.888 1.00 0.00 H new ATOM 0 HA GLU X 14 -4.138 -6.536 5.400 1.00 0.00 H new ATOM 0 HB2 GLU X 14 -5.494 -8.067 3.506 1.00 0.00 H new ATOM 0 HB3 GLU X 14 -5.993 -7.744 5.155 1.00 0.00 H new ATOM 0 HG2 GLU X 14 -7.861 -7.229 3.798 1.00 0.00 H new ATOM 0 HG3 GLU X 14 -7.199 -5.688 4.304 1.00 0.00 H new ATOM 211 N ILE X 15 -3.585 -6.261 2.156 1.00 0.00 N ATOM 212 CA ILE X 15 -2.611 -6.552 1.107 1.00 0.00 C ATOM 213 C ILE X 15 -1.228 -6.004 1.457 1.00 0.00 C ATOM 214 O ILE X 15 -0.243 -6.741 1.487 1.00 0.00 O ATOM 215 CB ILE X 15 -3.048 -5.968 -0.256 1.00 0.00 C ATOM 216 CG1 ILE X 15 -4.432 -6.494 -0.646 1.00 0.00 C ATOM 217 CG2 ILE X 15 -2.026 -6.305 -1.334 1.00 0.00 C ATOM 218 CD1 ILE X 15 -4.881 -6.064 -2.028 1.00 0.00 C ATOM 0 H ILE X 15 -4.370 -5.684 1.854 1.00 0.00 H new ATOM 0 HA ILE X 15 -2.559 -7.638 1.031 1.00 0.00 H new ATOM 0 HB ILE X 15 -3.105 -4.883 -0.163 1.00 0.00 H new ATOM 0 HG12 ILE X 15 -4.423 -7.583 -0.599 1.00 0.00 H new ATOM 0 HG13 ILE X 15 -5.162 -6.149 0.087 1.00 0.00 H new ATOM 0 HG21 ILE X 15 -2.350 -5.886 -2.287 1.00 0.00 H new ATOM 0 HG22 ILE X 15 -1.058 -5.883 -1.063 1.00 0.00 H new ATOM 0 HG23 ILE X 15 -1.937 -7.388 -1.425 1.00 0.00 H new ATOM 0 HD11 ILE X 15 -5.870 -6.475 -2.234 1.00 0.00 H new ATOM 0 HD12 ILE X 15 -4.923 -4.976 -2.075 1.00 0.00 H new ATOM 0 HD13 ILE X 15 -4.174 -6.432 -2.771 1.00 0.00 H new