USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 86 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 4 THR OG1 : rot 31:sc= 0.211 USER MOD Single : A 6 MET CE :methyl 176:sc= -1.18 (180deg=-1.22) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 178:sc= -1.1 (180deg=-1.12) USER MOD Single : A 13 ASN : amide:sc= 0.488 K(o=0.49,f=-0.78) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 11.032 3.698 -3.221 1.00 0.95 N ATOM 35 CA THR A 4 12.410 3.852 -3.641 1.00 1.37 C ATOM 36 C THR A 4 13.335 3.324 -2.565 1.00 1.34 C ATOM 37 O THR A 4 13.242 3.741 -1.408 1.00 1.80 O ATOM 38 CB THR A 4 12.747 5.320 -3.927 1.00 1.87 C ATOM 39 OG1 THR A 4 11.746 5.893 -4.777 1.00 2.23 O ATOM 40 CG2 THR A 4 14.112 5.453 -4.590 1.00 1.90 C ATOM 0 HA THR A 4 12.546 3.284 -4.561 1.00 1.37 H new ATOM 0 HB THR A 4 12.772 5.851 -2.976 1.00 1.87 H new ATOM 0 HG1 THR A 4 10.882 5.468 -4.597 1.00 2.23 H new ATOM 0 HG21 THR A 4 14.323 6.505 -4.780 1.00 1.90 H new ATOM 0 HG22 THR A 4 14.878 5.043 -3.932 1.00 1.90 H new ATOM 0 HG23 THR A 4 14.113 4.906 -5.533 1.00 1.90 H new ATOM 48 N ASP A 5 14.191 2.379 -2.947 1.00 1.13 N ATOM 49 CA ASP A 5 15.132 1.743 -2.027 1.00 1.23 C ATOM 50 C ASP A 5 14.365 0.955 -0.969 1.00 1.01 C ATOM 51 O ASP A 5 14.892 0.573 0.075 1.00 1.21 O ATOM 52 CB ASP A 5 16.046 2.799 -1.388 1.00 1.49 C ATOM 53 CG ASP A 5 17.184 2.193 -0.598 1.00 1.94 C ATOM 54 OD1 ASP A 5 17.963 1.413 -1.182 1.00 2.82 O ATOM 55 OD2 ASP A 5 17.321 2.511 0.603 1.00 2.06 O ATOM 0 H ASP A 5 14.252 2.032 -3.904 1.00 1.13 H new ATOM 0 HA ASP A 5 15.765 1.047 -2.578 1.00 1.23 H new ATOM 0 HB2 ASP A 5 16.454 3.440 -2.170 1.00 1.49 H new ATOM 0 HB3 ASP A 5 15.453 3.436 -0.731 1.00 1.49 H new ATOM 60 N MET A 6 13.110 0.683 -1.281 1.00 0.76 N ATOM 61 CA MET A 6 12.216 0.020 -0.363 1.00 0.60 C ATOM 62 C MET A 6 11.831 -1.352 -0.902 1.00 0.63 C ATOM 63 O MET A 6 11.427 -1.487 -2.057 1.00 0.75 O ATOM 64 CB MET A 6 10.986 0.895 -0.147 1.00 0.50 C ATOM 65 CG MET A 6 10.074 0.403 0.948 1.00 0.42 C ATOM 66 SD MET A 6 9.051 1.711 1.651 1.00 1.06 S ATOM 67 CE MET A 6 8.403 2.472 0.167 1.00 0.98 C ATOM 0 H MET A 6 12.687 0.918 -2.179 1.00 0.76 H new ATOM 0 HA MET A 6 12.713 -0.130 0.596 1.00 0.60 H new ATOM 0 HB2 MET A 6 11.310 1.908 0.091 1.00 0.50 H new ATOM 0 HB3 MET A 6 10.423 0.950 -1.079 1.00 0.50 H new ATOM 0 HG2 MET A 6 9.430 -0.382 0.552 1.00 0.42 H new ATOM 0 HG3 MET A 6 10.674 -0.047 1.739 1.00 0.42 H new ATOM 0 HE1 MET A 6 7.695 3.255 0.439 1.00 0.98 H new ATOM 0 HE2 MET A 6 9.222 2.907 -0.406 1.00 0.98 H new ATOM 0 HE3 MET A 6 7.897 1.719 -0.437 1.00 0.98 H new ATOM 77 N SER A 7 11.951 -2.361 -0.056 1.00 0.69 N ATOM 78 CA SER A 7 11.804 -3.738 -0.478 1.00 0.85 C ATOM 79 C SER A 7 10.350 -4.189 -0.426 1.00 0.85 C ATOM 80 O SER A 7 9.786 -4.331 0.652 1.00 1.44 O ATOM 81 CB SER A 7 12.666 -4.641 0.399 1.00 1.10 C ATOM 82 OG SER A 7 14.021 -4.222 0.379 1.00 1.67 O ATOM 0 H SER A 7 12.152 -2.247 0.937 1.00 0.69 H new ATOM 0 HA SER A 7 12.135 -3.811 -1.514 1.00 0.85 H new ATOM 0 HB2 SER A 7 12.291 -4.626 1.423 1.00 1.10 H new ATOM 0 HB3 SER A 7 12.594 -5.671 0.049 1.00 1.10 H new ATOM 0 HG SER A 7 14.555 -4.814 0.949 1.00 1.67 H new ATOM 88 N ASP A 8 9.771 -4.317 -1.622 1.00 0.60 N ATOM 89 CA ASP A 8 8.456 -4.946 -1.896 1.00 0.55 C ATOM 90 C ASP A 8 7.465 -4.904 -0.738 1.00 0.60 C ATOM 91 O ASP A 8 6.528 -4.108 -0.744 1.00 0.62 O ATOM 92 CB ASP A 8 8.644 -6.397 -2.349 1.00 0.76 C ATOM 93 CG ASP A 8 9.275 -6.505 -3.723 1.00 1.29 C ATOM 94 OD1 ASP A 8 8.539 -6.416 -4.727 1.00 1.84 O ATOM 95 OD2 ASP A 8 10.510 -6.676 -3.801 1.00 1.94 O ATOM 0 H ASP A 8 10.218 -3.972 -2.472 1.00 0.60 H new ATOM 0 HA ASP A 8 8.017 -4.340 -2.689 1.00 0.55 H new ATOM 0 HB2 ASP A 8 9.268 -6.921 -1.625 1.00 0.76 H new ATOM 0 HB3 ASP A 8 7.676 -6.899 -2.358 1.00 0.76 H new ATOM 100 N LEU A 9 7.670 -5.774 0.240 1.00 0.76 N ATOM 101 CA LEU A 9 6.766 -5.894 1.379 1.00 0.92 C ATOM 102 C LEU A 9 6.590 -4.548 2.074 1.00 0.88 C ATOM 103 O LEU A 9 5.470 -4.139 2.373 1.00 0.95 O ATOM 104 CB LEU A 9 7.300 -6.933 2.368 1.00 1.14 C ATOM 105 CG LEU A 9 6.439 -7.154 3.612 1.00 1.35 C ATOM 106 CD1 LEU A 9 5.079 -7.718 3.232 1.00 1.44 C ATOM 107 CD2 LEU A 9 7.145 -8.085 4.583 1.00 1.55 C ATOM 0 H LEU A 9 8.463 -6.415 0.269 1.00 0.76 H new ATOM 0 HA LEU A 9 5.793 -6.220 1.012 1.00 0.92 H new ATOM 0 HB2 LEU A 9 7.408 -7.884 1.847 1.00 1.14 H new ATOM 0 HB3 LEU A 9 8.297 -6.629 2.686 1.00 1.14 H new ATOM 0 HG LEU A 9 6.286 -6.191 4.099 1.00 1.35 H new ATOM 0 HD11 LEU A 9 4.483 -7.868 4.132 1.00 1.44 H new ATOM 0 HD12 LEU A 9 4.568 -7.019 2.570 1.00 1.44 H new ATOM 0 HD13 LEU A 9 5.211 -8.672 2.721 1.00 1.44 H new ATOM 0 HD21 LEU A 9 6.521 -8.233 5.464 1.00 1.55 H new ATOM 0 HD22 LEU A 9 7.325 -9.045 4.100 1.00 1.55 H new ATOM 0 HD23 LEU A 9 8.096 -7.645 4.882 1.00 1.55 H new ATOM 119 N GLU A 10 7.700 -3.848 2.291 1.00 0.80 N ATOM 120 CA GLU A 10 7.670 -2.547 2.953 1.00 0.76 C ATOM 121 C GLU A 10 6.945 -1.525 2.075 1.00 0.66 C ATOM 122 O GLU A 10 6.288 -0.610 2.573 1.00 0.73 O ATOM 123 CB GLU A 10 9.095 -2.077 3.262 1.00 0.75 C ATOM 124 CG GLU A 10 9.166 -1.089 4.415 1.00 0.98 C ATOM 125 CD GLU A 10 8.586 -1.663 5.692 1.00 1.70 C ATOM 126 OE1 GLU A 10 9.304 -2.397 6.400 1.00 1.71 O ATOM 127 OE2 GLU A 10 7.400 -1.399 5.983 1.00 2.65 O ATOM 0 H GLU A 10 8.632 -4.160 2.018 1.00 0.80 H new ATOM 0 HA GLU A 10 7.127 -2.642 3.893 1.00 0.76 H new ATOM 0 HB2 GLU A 10 9.713 -2.944 3.497 1.00 0.75 H new ATOM 0 HB3 GLU A 10 9.519 -1.615 2.370 1.00 0.75 H new ATOM 0 HG2 GLU A 10 10.204 -0.804 4.585 1.00 0.98 H new ATOM 0 HG3 GLU A 10 8.626 -0.181 4.148 1.00 0.98 H new ATOM 134 N CYS A 11 7.064 -1.706 0.763 1.00 0.55 N ATOM 135 CA CYS A 11 6.338 -0.890 -0.205 1.00 0.51 C ATOM 136 C CYS A 11 4.845 -1.081 -0.013 1.00 0.68 C ATOM 137 O CYS A 11 4.083 -0.118 0.011 1.00 0.77 O ATOM 138 CB CYS A 11 6.743 -1.287 -1.630 1.00 0.44 C ATOM 139 SG CYS A 11 5.833 -0.433 -2.959 1.00 0.55 S ATOM 0 H CYS A 11 7.662 -2.417 0.343 1.00 0.55 H new ATOM 0 HA CYS A 11 6.585 0.160 -0.050 1.00 0.51 H new ATOM 0 HB2 CYS A 11 7.808 -1.091 -1.756 1.00 0.44 H new ATOM 0 HB3 CYS A 11 6.600 -2.361 -1.746 1.00 0.44 H new ATOM 0 HG CYS A 11 6.262 -0.847 -4.114 1.00 0.55 H new ATOM 144 N MET A 12 4.434 -2.330 0.162 1.00 0.78 N ATOM 145 CA MET A 12 3.032 -2.634 0.366 1.00 0.98 C ATOM 146 C MET A 12 2.563 -2.106 1.714 1.00 1.07 C ATOM 147 O MET A 12 1.461 -1.586 1.826 1.00 1.23 O ATOM 148 CB MET A 12 2.771 -4.139 0.255 1.00 1.11 C ATOM 149 CG MET A 12 3.080 -4.711 -1.119 1.00 1.09 C ATOM 150 SD MET A 12 2.477 -6.399 -1.323 1.00 1.28 S ATOM 151 CE MET A 12 3.418 -7.265 -0.067 1.00 1.27 C ATOM 0 H MET A 12 5.051 -3.142 0.166 1.00 0.78 H new ATOM 0 HA MET A 12 2.462 -2.137 -0.419 1.00 0.98 H new ATOM 0 HB2 MET A 12 3.373 -4.659 1.000 1.00 1.11 H new ATOM 0 HB3 MET A 12 1.726 -4.337 0.495 1.00 1.11 H new ATOM 0 HG2 MET A 12 2.631 -4.075 -1.882 1.00 1.09 H new ATOM 0 HG3 MET A 12 4.158 -4.692 -1.282 1.00 1.09 H new ATOM 0 HE1 MET A 12 3.124 -8.315 -0.051 1.00 1.27 H new ATOM 0 HE2 MET A 12 4.482 -7.189 -0.292 1.00 1.27 H new ATOM 0 HE3 MET A 12 3.221 -6.819 0.908 1.00 1.27 H new ATOM 161 N ASN A 13 3.414 -2.211 2.727 1.00 0.99 N ATOM 162 CA ASN A 13 3.082 -1.708 4.061 1.00 1.06 C ATOM 163 C ASN A 13 2.749 -0.219 4.022 1.00 1.03 C ATOM 164 O ASN A 13 1.847 0.244 4.715 1.00 1.18 O ATOM 165 CB ASN A 13 4.240 -1.928 5.044 1.00 1.05 C ATOM 166 CG ASN A 13 4.526 -3.388 5.341 1.00 1.18 C ATOM 167 OD1 ASN A 13 3.643 -4.240 5.259 1.00 1.35 O ATOM 168 ND2 ASN A 13 5.765 -3.676 5.719 1.00 1.27 N ATOM 0 H ASN A 13 4.337 -2.638 2.654 1.00 0.99 H new ATOM 0 HA ASN A 13 2.210 -2.267 4.400 1.00 1.06 H new ATOM 0 HB2 ASN A 13 5.140 -1.467 4.638 1.00 1.05 H new ATOM 0 HB3 ASN A 13 4.013 -1.415 5.979 1.00 1.05 H new ATOM 0 HD21 ASN A 13 6.016 -4.636 5.955 1.00 1.27 H new ATOM 0 HD22 ASN A 13 6.466 -2.937 5.773 1.00 1.27 H new ATOM 175 N PHE A 14 3.479 0.527 3.202 1.00 0.87 N ATOM 176 CA PHE A 14 3.334 1.977 3.159 1.00 0.88 C ATOM 177 C PHE A 14 2.309 2.422 2.110 1.00 0.96 C ATOM 178 O PHE A 14 1.697 3.481 2.247 1.00 1.07 O ATOM 179 CB PHE A 14 4.713 2.628 2.926 1.00 0.76 C ATOM 180 CG PHE A 14 4.841 3.467 1.682 1.00 0.73 C ATOM 181 CD1 PHE A 14 5.002 2.871 0.439 1.00 0.81 C ATOM 182 CD2 PHE A 14 4.775 4.848 1.751 1.00 0.82 C ATOM 183 CE1 PHE A 14 5.100 3.639 -0.705 1.00 0.93 C ATOM 184 CE2 PHE A 14 4.872 5.619 0.612 1.00 0.92 C ATOM 185 CZ PHE A 14 5.123 5.017 -0.609 1.00 0.94 C ATOM 0 H PHE A 14 4.176 0.153 2.559 1.00 0.87 H new ATOM 0 HA PHE A 14 2.947 2.314 4.121 1.00 0.88 H new ATOM 0 HB2 PHE A 14 4.949 3.252 3.788 1.00 0.76 H new ATOM 0 HB3 PHE A 14 5.464 1.839 2.888 1.00 0.76 H new ATOM 0 HD1 PHE A 14 5.051 1.795 0.365 1.00 0.81 H new ATOM 0 HD2 PHE A 14 4.646 5.328 2.710 1.00 0.82 H new ATOM 0 HE1 PHE A 14 5.159 3.163 -1.673 1.00 0.93 H new ATOM 0 HE2 PHE A 14 4.752 6.691 0.672 1.00 0.92 H new ATOM 0 HZ PHE A 14 5.335 5.620 -1.480 1.00 0.94 H new ATOM 195 N CYS A 15 2.111 1.621 1.072 1.00 0.97 N ATOM 196 CA CYS A 15 1.198 2.004 0.000 1.00 1.10 C ATOM 197 C CYS A 15 -0.203 1.429 0.226 1.00 1.28 C ATOM 198 O CYS A 15 -1.194 2.003 -0.219 1.00 1.46 O ATOM 199 CB CYS A 15 1.753 1.557 -1.357 1.00 1.03 C ATOM 200 SG CYS A 15 0.885 2.268 -2.797 1.00 1.21 S ATOM 0 H CYS A 15 2.562 0.715 0.948 1.00 0.97 H new ATOM 0 HA CYS A 15 1.113 3.091 0.004 1.00 1.10 H new ATOM 0 HB2 CYS A 15 2.807 1.829 -1.412 1.00 1.03 H new ATOM 0 HB3 CYS A 15 1.701 0.470 -1.417 1.00 1.03 H new ATOM 0 HG CYS A 15 1.431 1.830 -3.892 1.00 1.21 H new ATOM 205 N HIS A 16 -0.296 0.314 0.947 1.00 1.30 N ATOM 206 CA HIS A 16 -1.588 -0.340 1.168 1.00 1.50 C ATOM 207 C HIS A 16 -2.338 0.276 2.343 1.00 1.52 C ATOM 208 O HIS A 16 -3.310 -0.296 2.836 1.00 1.95 O ATOM 209 CB HIS A 16 -1.420 -1.846 1.398 1.00 1.62 C ATOM 210 CG HIS A 16 -1.216 -2.642 0.144 1.00 1.96 C ATOM 211 ND1 HIS A 16 -1.680 -3.929 -0.012 1.00 2.72 N ATOM 212 CD2 HIS A 16 -0.577 -2.337 -1.011 1.00 2.07 C ATOM 213 CE1 HIS A 16 -1.339 -4.380 -1.203 1.00 3.13 C ATOM 214 NE2 HIS A 16 -0.669 -3.434 -1.830 1.00 2.81 N ATOM 0 H HIS A 16 0.498 -0.153 1.385 1.00 1.30 H new ATOM 0 HA HIS A 16 -2.175 -0.185 0.263 1.00 1.50 H new ATOM 0 HB2 HIS A 16 -0.569 -2.008 2.060 1.00 1.62 H new ATOM 0 HB3 HIS A 16 -2.302 -2.224 1.915 1.00 1.62 H new ATOM 0 HD2 HIS A 16 -0.086 -1.404 -1.244 1.00 2.07 H new ATOM 0 HE1 HIS A 16 -1.570 -5.358 -1.598 1.00 3.13 H new ATOM 0 HE2 HIS A 16 -0.282 -3.506 -2.771 1.00 2.81 H new